Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/672881/Gau-4542.inp" -scrdir="/scratch/webmo-13362/672881/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 4543. 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 25-Dec-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ------------------------------------------------- #N B3LYP/6-311+G(2d,p) 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=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------------------------- C10H20O UW-Bootcamp cis-4-tertbutylcyclohexanol ----------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 O 5 B8 6 A7 1 D6 0 H 9 B9 5 A8 6 D7 0 H 5 B10 6 A9 1 D8 0 H 4 B11 3 A10 2 D9 0 H 4 B12 3 A11 2 D10 0 H 3 B13 2 A12 1 D11 0 H 3 B14 2 A13 1 D12 0 H 2 B15 1 A14 6 D13 0 C 2 B16 1 A15 6 D14 0 C 17 B17 2 A16 1 D15 0 H 18 B18 17 A17 2 D16 0 H 18 B19 17 A18 2 D17 0 H 18 B20 17 A19 2 D18 0 C 17 B21 2 A20 1 D19 0 H 22 B22 17 A21 2 D20 0 H 22 B23 17 A22 2 D21 0 H 22 B24 17 A23 2 D22 0 C 17 B25 2 A24 1 D23 0 H 26 B26 17 A25 2 D24 0 H 26 B27 17 A26 2 D25 0 H 26 B28 17 A27 2 D26 0 H 1 B29 2 A28 3 D27 0 H 1 B30 2 A29 3 D28 0 Variables: B1 1.54355 B2 1.54366 B3 1.53712 B4 1.5344 B5 1.53643 B6 1.1166 B7 1.11614 B8 1.40996 B9 0.94218 B10 1.11885 B11 1.11627 B12 1.11658 B13 1.11405 B14 1.11424 B15 1.1167 B16 1.56044 B17 1.54734 B18 1.11277 B19 1.11395 B20 1.11394 B21 1.54304 B22 1.11394 B23 1.11266 B24 1.11264 B25 1.54789 B26 1.11391 B27 1.11233 B28 1.11397 B29 1.1141 B30 1.11404 A1 108.56034 A2 112.28793 A3 112.13918 A4 112.20545 A5 110.1426 A6 109.26913 A7 109.67629 A8 107.44608 A9 110.15305 A10 109.09086 A11 110.09902 A12 109.96623 A13 111.01505 A14 106.7084 A15 114.16451 A16 110.7401 A17 112.33988 A18 111.41638 A19 111.63768 A20 112.6997 A21 111.06816 A22 112.13529 A23 112.02701 A24 110.39857 A25 111.47296 A26 112.52977 A27 111.56788 A28 110.02161 A29 111.02813 D1 55.53618 D2 -55.71715 D3 -56.3399 D4 179.19155 D5 -63.75789 D6 67.01294 D7 172.84607 D8 -175.977 D9 65.01844 D10 -178.08413 D11 -66.17956 D12 175.55184 D13 57.79003 D14 174.70064 D15 -179.96702 D16 -69.73946 D17 51.91822 D18 171.78735 D19 58.87964 D20 178.15015 D21 -62.75504 D22 58.74182 D23 -62.09422 D24 -54.34483 D25 67.10345 D26 -174.18641 D27 64.7542 D28 -176.84976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5435 estimate D2E/DX2 ! ! R2 R(1,6) 1.5364 estimate D2E/DX2 ! ! R3 R(1,30) 1.1141 estimate D2E/DX2 ! ! R4 R(1,31) 1.114 estimate D2E/DX2 ! ! R5 R(2,3) 1.5437 estimate D2E/DX2 ! ! R6 R(2,16) 1.1167 estimate D2E/DX2 ! ! R7 R(2,17) 1.5604 estimate D2E/DX2 ! ! R8 R(3,4) 1.5371 estimate D2E/DX2 ! ! R9 R(3,14) 1.114 estimate D2E/DX2 ! ! R10 R(3,15) 1.1142 estimate D2E/DX2 ! ! R11 R(4,5) 1.5344 estimate D2E/DX2 ! ! R12 R(4,12) 1.1163 estimate D2E/DX2 ! ! R13 R(4,13) 1.1166 estimate D2E/DX2 ! ! R14 R(5,6) 1.5341 estimate D2E/DX2 ! ! R15 R(5,9) 1.41 estimate D2E/DX2 ! ! R16 R(5,11) 1.1189 estimate D2E/DX2 ! ! R17 R(6,7) 1.1166 estimate D2E/DX2 ! ! R18 R(6,8) 1.1161 estimate D2E/DX2 ! ! R19 R(9,10) 0.9422 estimate D2E/DX2 ! ! R20 R(17,18) 1.5473 estimate D2E/DX2 ! ! R21 R(17,22) 1.543 estimate D2E/DX2 ! ! R22 R(17,26) 1.5479 estimate D2E/DX2 ! ! R23 R(18,19) 1.1128 estimate D2E/DX2 ! ! R24 R(18,20) 1.114 estimate D2E/DX2 ! ! R25 R(18,21) 1.1139 estimate D2E/DX2 ! ! R26 R(22,23) 1.1139 estimate D2E/DX2 ! ! R27 R(22,24) 1.1127 estimate D2E/DX2 ! ! R28 R(22,25) 1.1126 estimate D2E/DX2 ! ! R29 R(26,27) 1.1139 estimate D2E/DX2 ! ! R30 R(26,28) 1.1123 estimate D2E/DX2 ! ! R31 R(26,29) 1.114 estimate D2E/DX2 ! ! A1 A(2,1,6) 112.2054 estimate D2E/DX2 ! ! A2 A(2,1,30) 110.0216 estimate D2E/DX2 ! ! A3 A(2,1,31) 111.0281 estimate D2E/DX2 ! ! A4 A(6,1,30) 108.654 estimate D2E/DX2 ! ! A5 A(6,1,31) 107.6451 estimate D2E/DX2 ! ! A6 A(30,1,31) 107.1103 estimate D2E/DX2 ! ! A7 A(1,2,3) 108.5603 estimate D2E/DX2 ! ! A8 A(1,2,16) 106.7084 estimate D2E/DX2 ! ! A9 A(1,2,17) 114.1645 estimate D2E/DX2 ! ! A10 A(3,2,16) 106.2405 estimate D2E/DX2 ! ! A11 A(3,2,17) 114.4272 estimate D2E/DX2 ! ! A12 A(16,2,17) 106.1299 estimate D2E/DX2 ! ! A13 A(2,3,4) 112.2879 estimate D2E/DX2 ! ! A14 A(2,3,14) 109.9662 estimate D2E/DX2 ! ! A15 A(2,3,15) 111.0151 estimate D2E/DX2 ! ! A16 A(4,3,14) 109.1285 estimate D2E/DX2 ! ! A17 A(4,3,15) 107.2216 estimate D2E/DX2 ! ! A18 A(14,3,15) 107.0423 estimate D2E/DX2 ! ! A19 A(3,4,5) 112.1392 estimate D2E/DX2 ! ! A20 A(3,4,12) 109.0909 estimate D2E/DX2 ! ! A21 A(3,4,13) 110.099 estimate D2E/DX2 ! ! A22 A(5,4,12) 108.9112 estimate D2E/DX2 ! ! A23 A(5,4,13) 109.6435 estimate D2E/DX2 ! ! A24 A(12,4,13) 106.8031 estimate D2E/DX2 ! ! A25 A(4,5,6) 110.4903 estimate D2E/DX2 ! ! A26 A(4,5,9) 109.8955 estimate D2E/DX2 ! ! A27 A(4,5,11) 109.9635 estimate D2E/DX2 ! ! A28 A(6,5,9) 109.6763 estimate D2E/DX2 ! ! A29 A(6,5,11) 110.153 estimate D2E/DX2 ! ! A30 A(9,5,11) 106.5853 estimate D2E/DX2 ! ! A31 A(1,6,5) 111.6034 estimate D2E/DX2 ! ! A32 A(1,6,7) 110.1426 estimate D2E/DX2 ! ! A33 A(1,6,8) 109.2691 estimate D2E/DX2 ! ! A34 A(5,6,7) 109.7139 estimate D2E/DX2 ! ! A35 A(5,6,8) 109.1651 estimate D2E/DX2 ! ! A36 A(7,6,8) 106.8222 estimate D2E/DX2 ! ! A37 A(5,9,10) 107.4461 estimate D2E/DX2 ! ! A38 A(2,17,18) 110.7401 estimate D2E/DX2 ! ! A39 A(2,17,22) 112.6997 estimate D2E/DX2 ! ! A40 A(2,17,26) 110.3986 estimate D2E/DX2 ! ! A41 A(18,17,22) 108.0394 estimate D2E/DX2 ! ! A42 A(18,17,26) 106.6405 estimate D2E/DX2 ! ! A43 A(22,17,26) 108.0896 estimate D2E/DX2 ! ! A44 A(17,18,19) 112.3399 estimate D2E/DX2 ! ! A45 A(17,18,20) 111.4164 estimate D2E/DX2 ! ! A46 A(17,18,21) 111.6377 estimate D2E/DX2 ! ! A47 A(19,18,20) 108.2486 estimate D2E/DX2 ! ! A48 A(19,18,21) 105.6486 estimate D2E/DX2 ! ! A49 A(20,18,21) 107.2368 estimate D2E/DX2 ! ! A50 A(17,22,23) 111.0682 estimate D2E/DX2 ! ! A51 A(17,22,24) 112.1353 estimate D2E/DX2 ! ! A52 A(17,22,25) 112.027 estimate D2E/DX2 ! ! A53 A(23,22,24) 106.5504 estimate D2E/DX2 ! ! A54 A(23,22,25) 106.8544 estimate D2E/DX2 ! ! A55 A(24,22,25) 107.897 estimate D2E/DX2 ! ! A56 A(17,26,27) 111.473 estimate D2E/DX2 ! ! A57 A(17,26,28) 112.5298 estimate D2E/DX2 ! ! A58 A(17,26,29) 111.5679 estimate D2E/DX2 ! ! A59 A(27,26,28) 107.9508 estimate D2E/DX2 ! ! A60 A(27,26,29) 107.2221 estimate D2E/DX2 ! ! A61 A(28,26,29) 105.7712 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -56.3399 estimate D2E/DX2 ! ! D2 D(6,1,2,16) 57.79 estimate D2E/DX2 ! ! D3 D(6,1,2,17) 174.7006 estimate D2E/DX2 ! ! D4 D(30,1,2,3) 64.7542 estimate D2E/DX2 ! ! D5 D(30,1,2,16) 178.8841 estimate D2E/DX2 ! ! D6 D(30,1,2,17) -64.2053 estimate D2E/DX2 ! ! D7 D(31,1,2,3) -176.8498 estimate D2E/DX2 ! ! D8 D(31,1,2,16) -62.7198 estimate D2E/DX2 ! ! D9 D(31,1,2,17) 54.1908 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 57.0716 estimate D2E/DX2 ! ! D11 D(2,1,6,7) 179.1915 estimate D2E/DX2 ! ! D12 D(2,1,6,8) -63.7579 estimate D2E/DX2 ! ! D13 D(30,1,6,5) -64.8061 estimate D2E/DX2 ! ! D14 D(30,1,6,7) 57.3138 estimate D2E/DX2 ! ! D15 D(30,1,6,8) 174.3644 estimate D2E/DX2 ! ! D16 D(31,1,6,5) 179.5206 estimate D2E/DX2 ! ! D17 D(31,1,6,7) -58.3594 estimate D2E/DX2 ! ! D18 D(31,1,6,8) 58.6911 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 55.5362 estimate D2E/DX2 ! ! D20 D(1,2,3,14) -66.1796 estimate D2E/DX2 ! ! D21 D(1,2,3,15) 175.5518 estimate D2E/DX2 ! ! D22 D(16,2,3,4) -58.9004 estimate D2E/DX2 ! ! D23 D(16,2,3,14) 179.3838 estimate D2E/DX2 ! ! D24 D(16,2,3,15) 61.1152 estimate D2E/DX2 ! ! D25 D(17,2,3,4) -175.6514 estimate D2E/DX2 ! ! D26 D(17,2,3,14) 62.6329 estimate D2E/DX2 ! ! D27 D(17,2,3,15) -55.6357 estimate D2E/DX2 ! ! D28 D(1,2,17,18) -179.967 estimate D2E/DX2 ! ! D29 D(1,2,17,22) 58.8796 estimate D2E/DX2 ! ! D30 D(1,2,17,26) -62.0942 estimate D2E/DX2 ! ! D31 D(3,2,17,18) 54.0917 estimate D2E/DX2 ! ! D32 D(3,2,17,22) -67.0617 estimate D2E/DX2 ! ! D33 D(3,2,17,26) 171.9645 estimate D2E/DX2 ! ! D34 D(16,2,17,18) -62.7229 estimate D2E/DX2 ! ! D35 D(16,2,17,22) 176.1237 estimate D2E/DX2 ! ! D36 D(16,2,17,26) 55.1499 estimate D2E/DX2 ! ! D37 D(2,3,4,5) -55.7172 estimate D2E/DX2 ! ! D38 D(2,3,4,12) 65.0184 estimate D2E/DX2 ! ! D39 D(2,3,4,13) -178.0841 estimate D2E/DX2 ! ! D40 D(14,3,4,5) 66.4754 estimate D2E/DX2 ! ! D41 D(14,3,4,12) -172.789 estimate D2E/DX2 ! ! D42 D(14,3,4,13) -55.8915 estimate D2E/DX2 ! ! D43 D(15,3,4,5) -177.9127 estimate D2E/DX2 ! ! D44 D(15,3,4,12) -57.1771 estimate D2E/DX2 ! ! D45 D(15,3,4,13) 59.7203 estimate D2E/DX2 ! ! D46 D(3,4,5,6) 53.7479 estimate D2E/DX2 ! ! D47 D(3,4,5,9) -67.417 estimate D2E/DX2 ! ! D48 D(3,4,5,11) 175.5547 estimate D2E/DX2 ! ! D49 D(12,4,5,6) -67.0915 estimate D2E/DX2 ! ! D50 D(12,4,5,9) 171.7435 estimate D2E/DX2 ! ! D51 D(12,4,5,11) 54.7153 estimate D2E/DX2 ! ! D52 D(13,4,5,6) 176.3734 estimate D2E/DX2 ! ! D53 D(13,4,5,9) 55.2084 estimate D2E/DX2 ! ! D54 D(13,4,5,11) -61.8199 estimate D2E/DX2 ! ! D55 D(4,5,6,1) -54.2821 estimate D2E/DX2 ! ! D56 D(4,5,6,7) -176.6484 estimate D2E/DX2 ! ! D57 D(4,5,6,8) 66.6081 estimate D2E/DX2 ! ! D58 D(9,5,6,1) 67.0129 estimate D2E/DX2 ! ! D59 D(9,5,6,7) -55.3534 estimate D2E/DX2 ! ! D60 D(9,5,6,8) -172.0969 estimate D2E/DX2 ! ! D61 D(11,5,6,1) -175.977 estimate D2E/DX2 ! ! D62 D(11,5,6,7) 61.6567 estimate D2E/DX2 ! ! D63 D(11,5,6,8) -55.0868 estimate D2E/DX2 ! ! D64 D(4,5,9,10) -65.5016 estimate D2E/DX2 ! ! D65 D(6,5,9,10) 172.8461 estimate D2E/DX2 ! ! D66 D(11,5,9,10) 53.6186 estimate D2E/DX2 ! ! D67 D(2,17,18,19) -69.7395 estimate D2E/DX2 ! ! D68 D(2,17,18,20) 51.9182 estimate D2E/DX2 ! ! D69 D(2,17,18,21) 171.7873 estimate D2E/DX2 ! ! D70 D(22,17,18,19) 54.1298 estimate D2E/DX2 ! ! D71 D(22,17,18,20) 175.7874 estimate D2E/DX2 ! ! D72 D(22,17,18,21) -64.3434 estimate D2E/DX2 ! ! D73 D(26,17,18,19) 170.1169 estimate D2E/DX2 ! ! D74 D(26,17,18,20) -68.2254 estimate D2E/DX2 ! ! D75 D(26,17,18,21) 51.6437 estimate D2E/DX2 ! ! D76 D(2,17,22,23) 178.1502 estimate D2E/DX2 ! ! D77 D(2,17,22,24) -62.755 estimate D2E/DX2 ! ! D78 D(2,17,22,25) 58.7418 estimate D2E/DX2 ! ! D79 D(18,17,22,23) 55.4705 estimate D2E/DX2 ! ! D80 D(18,17,22,24) 174.5653 estimate D2E/DX2 ! ! D81 D(18,17,22,25) -63.9378 estimate D2E/DX2 ! ! D82 D(26,17,22,23) -59.5671 estimate D2E/DX2 ! ! D83 D(26,17,22,24) 59.5277 estimate D2E/DX2 ! ! D84 D(26,17,22,25) -178.9754 estimate D2E/DX2 ! ! D85 D(2,17,26,27) -54.3448 estimate D2E/DX2 ! ! D86 D(2,17,26,28) 67.1034 estimate D2E/DX2 ! ! D87 D(2,17,26,29) -174.1864 estimate D2E/DX2 ! ! D88 D(18,17,26,27) 66.0185 estimate D2E/DX2 ! ! D89 D(18,17,26,28) -172.5332 estimate D2E/DX2 ! ! D90 D(18,17,26,29) -53.8231 estimate D2E/DX2 ! ! D91 D(22,17,26,27) -178.0279 estimate D2E/DX2 ! ! D92 D(22,17,26,28) -56.5797 estimate D2E/DX2 ! ! D93 D(22,17,26,29) 62.1305 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= 186 maximum allowed number of steps= 186. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.543547 3 6 0 1.463371 0.000000 2.034898 4 6 0 2.272209 1.172651 1.457470 5 6 0 2.237134 1.199578 -0.076295 6 6 0 0.788431 1.183987 -0.580661 7 1 0 0.778487 1.142368 -1.696439 8 1 0 0.288454 2.138164 -0.288546 9 8 0 2.931289 0.085816 -0.591740 10 1 0 3.838227 0.184507 -0.356294 11 1 0 2.767243 2.109355 -0.454605 12 1 0 1.853042 2.131572 1.845825 13 1 0 3.330982 1.117835 1.807807 14 1 0 1.958602 -0.957890 1.755090 15 1 0 1.512091 0.080669 3.145144 16 1 0 -0.437239 0.976093 1.864598 17 6 0 -0.895185 -1.107062 2.182326 18 6 0 -0.837719 -1.034670 3.726902 19 1 0 0.152596 -1.345126 4.128327 20 1 0 -1.056108 -0.005972 4.094293 21 1 0 -1.580568 -1.718083 4.198056 22 6 0 -0.478545 -2.529958 1.754825 23 1 0 -1.112941 -3.299190 2.251501 24 1 0 -0.588813 -2.687634 0.658924 25 1 0 0.576019 -2.755881 2.028374 26 6 0 -2.376428 -0.899804 1.783668 27 1 0 -2.726766 0.127029 2.035990 28 1 0 -2.552705 -1.065032 0.697891 29 1 0 -3.046667 -1.616010 2.311651 30 1 0 0.446448 -0.946785 -0.381438 31 1 0 -1.038276 0.057144 -0.399746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543547 0.000000 3 C 2.506445 1.543659 0.000000 4 C 2.943172 2.558408 1.537124 0.000000 5 C 2.539601 3.011252 2.548496 1.534403 0.000000 6 C 1.536430 2.556503 2.949325 2.521052 1.534069 7 H 2.188367 3.522578 3.961938 3.489881 2.180778 8 H 2.176743 2.830462 3.369061 2.813552 2.173327 9 O 2.991651 3.627571 3.010212 2.411402 1.409964 10 H 3.859142 4.286656 3.375171 2.592023 1.916316 11 H 3.509085 4.012434 3.513842 2.185979 1.118852 12 H 3.374083 2.840552 2.175130 1.116266 2.170412 13 H 3.951350 3.523469 2.188400 1.116576 2.180144 14 H 2.798931 2.190531 1.114047 2.173967 2.843628 15 H 3.490681 2.204096 1.114238 2.149057 3.486447 16 H 2.149572 1.116696 2.143381 2.746907 3.311991 17 C 2.605666 1.560444 2.609619 3.969244 4.498153 18 C 3.957539 2.557217 3.037834 4.437819 5.376885 19 H 4.344621 2.917831 2.812462 4.238565 5.338507 20 H 4.228313 2.760744 3.254062 4.406776 5.449091 21 H 4.803506 3.535028 4.110551 5.541754 6.430992 22 C 3.115943 2.583473 3.201589 4.622162 4.963602 23 H 4.146390 3.553096 4.191534 5.664546 6.072935 24 H 2.829179 2.890092 3.650773 4.870823 4.861783 25 H 3.470012 2.856875 2.895223 4.316985 4.778555 26 C 3.104598 2.552394 3.951812 5.100127 5.399242 27 H 3.405385 2.773787 4.192063 5.139821 5.500220 28 H 2.852657 2.892357 4.364717 5.372521 5.354473 29 H 4.151795 3.533221 4.798805 6.066028 6.445803 30 H 1.114097 2.191183 2.787331 3.347685 2.811857 31 H 1.114038 2.204012 3.491274 3.956377 3.483975 6 7 8 9 10 6 C 0.000000 7 H 1.116598 0.000000 8 H 1.116137 1.792737 0.000000 9 O 2.407892 2.640307 3.359857 0.000000 10 H 3.217229 3.474982 4.052439 0.942184 0.000000 11 H 2.188126 2.536211 2.484513 2.034803 2.204929 12 H 2.814098 3.831557 2.646416 3.359979 3.547020 13 H 3.489087 4.335387 3.833112 2.642469 2.410753 14 H 3.378265 4.209134 4.068341 2.746463 3.048935 15 H 3.952546 5.010619 4.185785 3.997305 4.204968 16 H 2.743133 3.766513 2.552071 4.263000 4.882477 17 C 3.964540 4.786015 4.247082 4.874455 5.524304 18 C 5.110960 6.063353 5.240130 5.840512 6.326401 19 H 5.382868 6.364532 5.626769 5.661075 6.002956 20 H 5.164641 6.181990 5.061071 6.153590 6.618045 21 H 6.072092 6.963647 6.204311 6.822980 7.329754 22 C 4.566521 5.193971 5.153156 4.896490 5.519028 23 H 5.633403 6.236278 6.162837 5.991501 6.591722 24 H 4.292181 4.699591 4.995560 4.652666 5.373876 25 H 4.730196 5.395514 5.422406 4.526317 4.997452 26 C 4.466382 5.122021 4.541466 5.897955 6.661614 27 H 4.507842 5.220033 4.305773 6.238610 6.987522 28 H 4.225633 4.658570 4.393826 5.749939 6.596717 29 H 5.559985 6.189122 5.654898 6.860164 7.600102 30 H 2.167217 2.490790 3.090388 2.699061 3.575559 31 H 2.153918 2.481885 2.470470 3.974309 4.878360 11 12 13 14 15 11 H 0.000000 12 H 2.475527 0.000000 13 H 2.533658 1.792601 0.000000 14 H 3.865831 3.092597 2.488944 0.000000 15 H 4.318468 2.451669 2.484461 1.791710 0.000000 16 H 4.114814 2.565321 3.771314 3.080964 2.498294 17 C 5.541853 4.260838 4.790713 2.889444 2.851789 18 C 6.353397 4.561111 5.068952 3.422477 2.665339 19 H 6.306591 4.493190 4.642535 3.007301 2.201765 20 H 6.307543 4.252982 5.073216 3.932746 2.739349 21 H 7.429670 5.669436 6.154595 4.367115 3.729433 22 C 6.077824 5.212911 5.274628 2.900187 3.565248 23 H 7.185485 6.201193 6.281355 3.893903 4.371823 24 H 5.959376 5.531377 5.582680 3.268473 4.273007 25 H 5.885336 5.054831 4.758587 2.284511 3.188953 26 C 6.365709 5.203990 6.053592 4.335513 4.235035 27 H 6.349553 5.002899 6.142482 4.817534 4.381813 28 H 6.301336 5.562970 6.372959 4.634764 4.881009 29 H 7.438553 6.186155 6.957167 5.078937 4.935150 30 H 3.838155 4.051603 4.168452 2.617535 3.824662 31 H 4.323952 4.207797 5.008870 3.828171 4.367055 16 17 18 19 20 16 H 0.000000 17 C 2.156433 0.000000 18 C 2.769789 1.547339 0.000000 19 H 3.295517 2.222934 1.112766 0.000000 20 H 2.513760 2.212219 1.113952 1.804288 0.000000 21 H 3.743101 2.215008 1.113940 1.774208 1.793641 22 C 3.508012 1.543042 2.500796 2.726844 3.489584 23 H 4.345608 2.204002 2.716727 2.990389 3.774175 24 H 3.859989 2.216490 3.493814 3.793254 4.383085 25 H 3.870548 2.215118 2.801110 2.565018 3.807080 26 C 2.699257 1.547890 2.482332 3.477312 2.807342 27 H 2.447901 2.213388 2.788768 3.851732 2.654317 28 H 3.162687 2.225463 3.480949 4.377784 3.859658 29 H 3.705127 2.214639 2.687070 3.689034 3.119673 30 H 3.085942 2.898027 4.305261 4.536850 4.814039 31 H 2.516538 2.836010 4.273349 4.887533 4.494518 21 22 23 24 25 21 H 0.000000 22 C 2.800531 0.000000 23 H 2.551009 1.113940 0.000000 24 H 3.801192 1.112664 1.784661 0.000000 25 H 3.230388 1.112644 1.788171 1.799135 0.000000 26 C 2.670626 2.502038 2.751785 2.767120 3.495975 27 H 3.064757 3.491867 3.793396 3.793348 4.384019 28 H 3.690891 2.750501 3.078650 2.547789 3.797113 29 H 2.391315 2.782194 2.564373 3.149751 3.808333 30 H 5.067096 2.815257 3.859776 2.276988 3.016093 31 H 4.958356 3.413000 4.277810 2.976005 4.051522 26 27 28 29 30 26 C 0.000000 27 H 1.113907 0.000000 28 H 1.112333 1.800504 0.000000 29 H 1.113974 1.793463 1.775330 0.000000 30 H 3.557881 4.131141 3.189648 4.461215 0.000000 31 H 2.733806 2.964573 2.181188 3.766265 1.792376 31 31 H 0.000000 Stoichiometry C10H20O Framework group C1[X(C10H20O)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.390280 -1.258882 0.011692 2 6 0 -0.402766 -0.011429 -0.432690 3 6 0 0.408237 1.246606 -0.055193 4 6 0 1.827406 1.224124 -0.645282 5 6 0 2.602215 -0.036787 -0.240108 6 6 0 1.801449 -1.296289 -0.594788 7 1 0 2.348511 -2.202757 -0.240061 8 1 0 1.723111 -1.380137 -1.705010 9 8 0 2.863640 -0.014878 1.145236 10 1 0 3.446756 0.706311 1.311286 11 1 0 3.596661 -0.055229 -0.752520 12 1 0 1.760511 1.265469 -1.758775 13 1 0 2.391839 2.131640 -0.321906 14 1 0 0.475109 1.337708 1.053107 15 1 0 -0.089998 2.170361 -0.429313 16 1 0 -0.440385 -0.035573 -1.548491 17 6 0 -1.886300 0.008064 0.050768 18 6 0 -2.605103 1.288202 -0.437930 19 1 0 -2.233235 2.203637 0.073872 20 1 0 -2.483502 1.428843 -1.536257 21 1 0 -3.698633 1.250402 -0.229060 22 6 0 -2.012691 -0.053871 1.587377 23 1 0 -3.079651 -0.004919 1.903703 24 1 0 -1.601667 -1.000162 2.004045 25 1 0 -1.489887 0.793735 2.083580 26 6 0 -2.663408 -1.191172 -0.544126 27 1 0 -2.579427 -1.221105 -1.654460 28 1 0 -2.309000 -2.167912 -0.147064 29 1 0 -3.748323 -1.139440 -0.296695 30 1 0 0.478980 -1.278916 1.122072 31 1 0 -0.132810 -2.194333 -0.292261 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9641422 0.6616868 0.6158303 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 417 symmetry adapted basis functions of A symmetry. 417 basis functions, 622 primitive gaussians, 439 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 693.2943330421 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 417 RedAO= T EigKep= 3.57D-06 NBF= 417 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 417 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -468.481331959 A.U. after 12 cycles NFock= 12 Conv=0.75D-08 -V/T= 2.0057 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.11972 -10.21981 -10.18305 -10.17160 -10.16947 Alpha occ. eigenvalues -- -10.16797 -10.16366 -10.16164 -10.15931 -10.15896 Alpha occ. eigenvalues -- -10.15772 -1.03504 -0.83813 -0.79722 -0.74116 Alpha occ. eigenvalues -- -0.72172 -0.67753 -0.67692 -0.61543 -0.60629 Alpha occ. eigenvalues -- -0.56426 -0.52772 -0.50198 -0.48276 -0.45250 Alpha occ. eigenvalues -- -0.44850 -0.43402 -0.43109 -0.41997 -0.40547 Alpha occ. eigenvalues -- -0.38743 -0.38170 -0.37510 -0.36617 -0.36249 Alpha occ. eigenvalues -- -0.35644 -0.34618 -0.33902 -0.33139 -0.32323 Alpha occ. eigenvalues -- -0.30842 -0.30214 -0.29125 -0.26970 Alpha virt. eigenvalues -- -0.00797 0.00630 0.01393 0.01846 0.02911 Alpha virt. eigenvalues -- 0.03366 0.03817 0.03872 0.04719 0.05792 Alpha virt. eigenvalues -- 0.06083 0.06433 0.06944 0.07500 0.07512 Alpha virt. eigenvalues -- 0.08507 0.08849 0.09952 0.10128 0.10518 Alpha virt. eigenvalues -- 0.10888 0.11534 0.12232 0.12846 0.13531 Alpha virt. eigenvalues -- 0.13908 0.14206 0.14771 0.15393 0.15661 Alpha virt. eigenvalues -- 0.16489 0.16613 0.17045 0.17227 0.17753 Alpha virt. eigenvalues -- 0.18358 0.18705 0.18833 0.19596 0.20164 Alpha virt. eigenvalues -- 0.20619 0.20758 0.21007 0.21117 0.21873 Alpha virt. eigenvalues -- 0.22146 0.22530 0.23504 0.23690 0.24119 Alpha virt. eigenvalues -- 0.24430 0.24766 0.25286 0.25585 0.26261 Alpha virt. eigenvalues -- 0.26683 0.27049 0.27406 0.27732 0.28766 Alpha virt. eigenvalues -- 0.28984 0.29612 0.30176 0.30852 0.31589 Alpha virt. eigenvalues -- 0.31975 0.32296 0.33268 0.34155 0.34407 Alpha virt. eigenvalues -- 0.35705 0.36410 0.37200 0.39254 0.41616 Alpha virt. eigenvalues -- 0.42129 0.43838 0.43901 0.45218 0.46250 Alpha virt. eigenvalues -- 0.46340 0.48251 0.48629 0.50535 0.51118 Alpha virt. eigenvalues -- 0.51731 0.52083 0.52628 0.53708 0.54304 Alpha virt. eigenvalues -- 0.54867 0.55354 0.56905 0.57596 0.58152 Alpha virt. eigenvalues -- 0.59611 0.59977 0.61279 0.61736 0.62256 Alpha virt. eigenvalues -- 0.62581 0.63219 0.63450 0.64371 0.64885 Alpha virt. eigenvalues -- 0.65401 0.66027 0.66293 0.67428 0.67619 Alpha virt. eigenvalues -- 0.68456 0.69611 0.70338 0.70602 0.71691 Alpha virt. eigenvalues -- 0.72439 0.73396 0.73652 0.74512 0.75299 Alpha virt. eigenvalues -- 0.75435 0.75924 0.76877 0.76939 0.78320 Alpha virt. eigenvalues -- 0.80703 0.82274 0.83941 0.84491 0.87070 Alpha virt. eigenvalues -- 0.87902 0.88962 0.90334 0.90909 0.92489 Alpha virt. eigenvalues -- 0.94326 0.95112 0.98641 0.99864 1.02247 Alpha virt. eigenvalues -- 1.02572 1.05063 1.06095 1.06827 1.07639 Alpha virt. eigenvalues -- 1.08802 1.10170 1.11502 1.13040 1.14385 Alpha virt. eigenvalues -- 1.14973 1.16854 1.17815 1.18650 1.19559 Alpha virt. eigenvalues -- 1.20737 1.22518 1.23484 1.24005 1.24935 Alpha virt. eigenvalues -- 1.25934 1.26706 1.27515 1.28960 1.30036 Alpha virt. eigenvalues -- 1.32085 1.33165 1.34341 1.34886 1.36403 Alpha virt. eigenvalues -- 1.37555 1.38749 1.39636 1.40195 1.40715 Alpha virt. eigenvalues -- 1.41198 1.42967 1.43123 1.44262 1.46610 Alpha virt. eigenvalues -- 1.47979 1.49244 1.50137 1.51288 1.52780 Alpha virt. eigenvalues -- 1.55081 1.55636 1.57702 1.58434 1.61341 Alpha virt. eigenvalues -- 1.64626 1.67598 1.70539 1.74820 1.76115 Alpha virt. eigenvalues -- 1.78547 1.79543 1.80850 1.81726 1.83737 Alpha virt. eigenvalues -- 1.84441 1.85671 1.88334 1.88833 1.89843 Alpha virt. eigenvalues -- 1.90447 1.91247 1.95883 1.99267 2.00494 Alpha virt. eigenvalues -- 2.00928 2.04340 2.06580 2.07718 2.08762 Alpha virt. eigenvalues -- 2.11831 2.13937 2.15043 2.16289 2.19872 Alpha virt. eigenvalues -- 2.20913 2.21611 2.22077 2.23836 2.24309 Alpha virt. eigenvalues -- 2.24945 2.27206 2.28806 2.29734 2.30378 Alpha virt. eigenvalues -- 2.31456 2.32270 2.33432 2.34023 2.34605 Alpha virt. eigenvalues -- 2.36548 2.37245 2.37734 2.38075 2.39443 Alpha virt. eigenvalues -- 2.40037 2.40731 2.44413 2.46613 2.47543 Alpha virt. eigenvalues -- 2.47729 2.49464 2.50275 2.51512 2.58310 Alpha virt. eigenvalues -- 2.59840 2.63155 2.65566 2.67979 2.70002 Alpha virt. eigenvalues -- 2.71937 2.73979 2.76203 2.77545 2.79055 Alpha virt. eigenvalues -- 2.80397 2.81672 2.83129 2.84064 2.85441 Alpha virt. eigenvalues -- 2.87527 2.89703 2.91291 2.92779 2.95815 Alpha virt. eigenvalues -- 2.96557 2.98165 3.00245 3.04991 3.05517 Alpha virt. eigenvalues -- 3.06765 3.06958 3.14589 3.18921 3.19682 Alpha virt. eigenvalues -- 3.23079 3.26319 3.27923 3.28265 3.30286 Alpha virt. eigenvalues -- 3.33119 3.34175 3.34598 3.34857 3.37229 Alpha virt. eigenvalues -- 3.38499 3.39889 3.41184 3.45386 3.49041 Alpha virt. eigenvalues -- 3.50058 3.50509 3.51507 3.55307 3.56446 Alpha virt. eigenvalues -- 3.57834 3.59330 3.60475 3.61546 3.62551 Alpha virt. eigenvalues -- 3.63652 3.64645 3.65817 3.66081 3.67326 Alpha virt. eigenvalues -- 3.68752 3.69129 3.69782 3.70626 3.74139 Alpha virt. eigenvalues -- 3.74388 3.75659 3.78054 3.79066 3.80719 Alpha virt. eigenvalues -- 3.81574 3.82084 3.83547 3.86946 3.87641 Alpha virt. eigenvalues -- 3.90239 3.95629 3.98444 3.98492 4.00541 Alpha virt. eigenvalues -- 4.03628 4.05284 4.10425 4.14291 4.16981 Alpha virt. eigenvalues -- 4.18841 4.19367 4.20022 4.21369 4.22693 Alpha virt. eigenvalues -- 4.24932 4.26125 4.31680 4.34236 4.35803 Alpha virt. eigenvalues -- 4.38336 4.39790 4.42957 4.48923 4.49540 Alpha virt. eigenvalues -- 4.51204 4.52359 4.57722 4.59689 5.14616 Alpha virt. eigenvalues -- 5.49201 5.88067 6.93192 7.02198 7.09292 Alpha virt. eigenvalues -- 7.19847 7.36020 23.76006 23.84307 23.92207 Alpha virt. eigenvalues -- 23.96585 23.97868 23.98320 24.03664 24.05441 Alpha virt. eigenvalues -- 24.06170 24.10624 50.02827 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.680664 -0.101568 -0.046544 0.018681 0.018810 0.069018 2 C -0.101568 6.735505 -0.744075 -0.069399 -0.079705 0.065057 3 C -0.046544 -0.744075 6.418319 -0.188677 0.188158 -0.114014 4 C 0.018681 -0.069399 -0.188677 6.206819 -0.102655 0.050471 5 C 0.018810 -0.079705 0.188158 -0.102655 5.038782 0.065169 6 C 0.069018 0.065057 -0.114014 0.050471 0.065169 5.690130 7 H -0.046331 0.012386 -0.004505 0.021012 -0.044455 0.407532 8 H -0.131537 0.030545 0.007503 -0.005936 -0.039071 0.473973 9 O -0.020708 -0.111522 0.102182 -0.014180 0.217754 -0.062442 10 H 0.010379 0.002620 -0.039750 0.014739 0.032310 -0.006307 11 H 0.026237 -0.038266 0.035143 -0.021702 0.397956 -0.040678 12 H 0.020691 0.025191 -0.154653 0.517951 -0.076463 0.006946 13 H -0.008208 0.017019 -0.049436 0.389610 -0.019887 0.014688 14 H -0.029084 0.013939 0.399676 -0.020483 -0.014934 0.016867 15 H 0.011164 -0.062577 0.423144 -0.027453 0.015131 -0.006193 16 H -0.086859 0.507616 -0.083024 0.008752 0.007242 -0.005821 17 C 0.201801 -0.667383 0.362940 -0.294716 0.165877 -0.108787 18 C -0.119227 0.107833 -0.020164 0.054409 -0.004070 -0.013964 19 H 0.001059 -0.051538 0.012221 0.004316 0.000523 -0.001452 20 H -0.002533 0.026926 -0.017477 -0.001359 -0.000527 -0.000406 21 H 0.003537 0.020235 0.003785 0.000713 -0.000104 0.000509 22 C -0.032355 0.061985 -0.055059 0.042705 -0.034449 0.012024 23 H 0.001823 0.044377 0.001799 0.000687 -0.000597 0.000469 24 H 0.014949 -0.037180 -0.006747 -0.000349 0.000740 0.003270 25 H -0.013759 -0.006181 0.003969 0.000039 0.001017 0.000183 26 C -0.025282 0.140462 -0.158309 -0.045619 0.012233 0.014783 27 H -0.010635 0.010106 -0.003140 0.000056 -0.000321 -0.001658 28 H 0.003897 -0.038371 0.000921 -0.001804 0.000888 0.002575 29 H 0.004220 0.021435 0.003516 0.000631 -0.000311 0.001026 30 H 0.416669 0.004456 -0.031838 0.016290 0.002929 -0.038398 31 H 0.400332 -0.064200 0.022646 -0.005507 0.009752 -0.012632 7 8 9 10 11 12 1 C -0.046331 -0.131537 -0.020708 0.010379 0.026237 0.020691 2 C 0.012386 0.030545 -0.111522 0.002620 -0.038266 0.025191 3 C -0.004505 0.007503 0.102182 -0.039750 0.035143 -0.154653 4 C 0.021012 -0.005936 -0.014180 0.014739 -0.021702 0.517951 5 C -0.044455 -0.039071 0.217754 0.032310 0.397956 -0.076463 6 C 0.407532 0.473973 -0.062442 -0.006307 -0.040678 0.006946 7 H 0.590674 -0.035909 -0.001140 0.000148 -0.006625 0.000011 8 H -0.035909 0.592645 0.006079 -0.000608 -0.006736 -0.003191 9 O -0.001140 0.006079 8.124138 0.249395 -0.054473 0.006976 10 H 0.000148 -0.000608 0.249395 0.489315 -0.012849 0.000150 11 H -0.006625 -0.006736 -0.054473 -0.012849 0.665888 -0.005910 12 H 0.000011 -0.003191 0.006976 0.000150 -0.005910 0.588909 13 H -0.000426 0.000021 -0.013186 0.004281 -0.009230 -0.035954 14 H -0.000006 -0.000363 -0.002028 0.001099 -0.000281 0.008011 15 H 0.000127 -0.000046 -0.001412 -0.000185 -0.000383 -0.008381 16 H 0.000077 0.001712 -0.000370 0.000066 -0.000246 0.002086 17 C -0.002577 -0.004996 -0.000765 -0.000965 0.000786 -0.009891 18 C -0.000151 0.000623 0.002164 0.000369 0.000120 0.000937 19 H -0.000000 0.000001 0.000007 -0.000002 0.000000 0.000014 20 H 0.000000 0.000012 0.000001 0.000000 -0.000000 0.000042 21 H -0.000000 -0.000000 -0.000001 0.000000 0.000000 -0.000008 22 C 0.000410 0.000197 0.002628 -0.000204 0.000419 0.000309 23 H -0.000002 0.000002 0.000004 0.000000 0.000000 0.000002 24 H 0.000004 -0.000008 -0.000199 -0.000007 -0.000002 0.000005 25 H -0.000002 0.000005 -0.000204 0.000013 -0.000002 -0.000005 26 C 0.000095 -0.000264 -0.001474 -0.000263 -0.000053 0.000747 27 H 0.000008 0.000031 0.000001 0.000000 -0.000000 0.000013 28 H 0.000036 0.000033 0.000008 0.000000 -0.000000 0.000004 29 H -0.000002 -0.000008 -0.000001 0.000000 0.000000 0.000000 30 H -0.004817 0.007719 0.000729 -0.000348 -0.000245 -0.000425 31 H -0.006216 -0.007771 -0.000423 0.000070 -0.000294 -0.000040 13 14 15 16 17 18 1 C -0.008208 -0.029084 0.011164 -0.086859 0.201801 -0.119227 2 C 0.017019 0.013939 -0.062577 0.507616 -0.667383 0.107833 3 C -0.049436 0.399676 0.423144 -0.083024 0.362940 -0.020164 4 C 0.389610 -0.020483 -0.027453 0.008752 -0.294716 0.054409 5 C -0.019887 -0.014934 0.015131 0.007242 0.165877 -0.004070 6 C 0.014688 0.016867 -0.006193 -0.005821 -0.108787 -0.013964 7 H -0.000426 -0.000006 0.000127 0.000077 -0.002577 -0.000151 8 H 0.000021 -0.000363 -0.000046 0.001712 -0.004996 0.000623 9 O -0.013186 -0.002028 -0.001412 -0.000370 -0.000765 0.002164 10 H 0.004281 0.001099 -0.000185 0.000066 -0.000965 0.000369 11 H -0.009230 -0.000281 -0.000383 -0.000246 0.000786 0.000120 12 H -0.035954 0.008011 -0.008381 0.002086 -0.009891 0.000937 13 H 0.617482 -0.006006 -0.006235 -0.000060 -0.000551 -0.000277 14 H -0.006006 0.578368 -0.041090 0.008298 -0.034442 0.008949 15 H -0.006235 -0.041090 0.613053 -0.007638 0.014639 -0.014803 16 H -0.000060 0.008298 -0.007638 0.646214 -0.064524 -0.004544 17 C -0.000551 -0.034442 0.014639 -0.064524 5.798883 -0.056496 18 C -0.000277 0.008949 -0.014803 -0.004544 -0.056496 5.660888 19 H 0.000029 -0.000416 -0.002783 0.000051 -0.010375 0.419012 20 H 0.000015 0.000137 0.000076 0.002776 -0.048960 0.408774 21 H -0.000002 -0.000135 0.000298 -0.000164 -0.018764 0.397934 22 C 0.000023 -0.005219 -0.000700 0.009882 0.148704 -0.123362 23 H -0.000002 -0.000062 -0.000121 -0.000211 -0.041285 -0.020005 24 H -0.000001 0.000309 0.000044 -0.000164 -0.006316 0.017219 25 H 0.000028 0.000107 -0.000591 -0.000250 -0.012978 -0.008766 26 C -0.000255 -0.000594 -0.001968 -0.008100 0.033408 -0.096827 27 H 0.000000 0.000038 0.000019 0.003484 -0.037090 -0.016501 28 H -0.000000 0.000027 0.000021 0.000027 -0.008646 0.022755 29 H -0.000001 0.000000 -0.000042 -0.000034 -0.021965 -0.026605 30 H -0.000051 0.001155 -0.000042 0.007830 -0.041883 -0.001864 31 H 0.000129 -0.000168 -0.000452 -0.007027 0.020399 -0.000425 19 20 21 22 23 24 1 C 0.001059 -0.002533 0.003537 -0.032355 0.001823 0.014949 2 C -0.051538 0.026926 0.020235 0.061985 0.044377 -0.037180 3 C 0.012221 -0.017477 0.003785 -0.055059 0.001799 -0.006747 4 C 0.004316 -0.001359 0.000713 0.042705 0.000687 -0.000349 5 C 0.000523 -0.000527 -0.000104 -0.034449 -0.000597 0.000740 6 C -0.001452 -0.000406 0.000509 0.012024 0.000469 0.003270 7 H -0.000000 0.000000 -0.000000 0.000410 -0.000002 0.000004 8 H 0.000001 0.000012 -0.000000 0.000197 0.000002 -0.000008 9 O 0.000007 0.000001 -0.000001 0.002628 0.000004 -0.000199 10 H -0.000002 0.000000 0.000000 -0.000204 0.000000 -0.000007 11 H 0.000000 -0.000000 0.000000 0.000419 0.000000 -0.000002 12 H 0.000014 0.000042 -0.000008 0.000309 0.000002 0.000005 13 H 0.000029 0.000015 -0.000002 0.000023 -0.000002 -0.000001 14 H -0.000416 0.000137 -0.000135 -0.005219 -0.000062 0.000309 15 H -0.002783 0.000076 0.000298 -0.000700 -0.000121 0.000044 16 H 0.000051 0.002776 -0.000164 0.009882 -0.000211 -0.000164 17 C -0.010375 -0.048960 -0.018764 0.148704 -0.041285 -0.006316 18 C 0.419012 0.408774 0.397934 -0.123362 -0.020005 0.017219 19 H 0.569637 -0.030554 -0.032027 -0.020719 0.000105 0.000122 20 H -0.030554 0.562261 -0.029651 0.023913 0.000070 -0.000469 21 H -0.032027 -0.029651 0.562389 -0.013357 0.001725 0.000039 22 C -0.020719 0.023913 -0.013357 5.488735 0.410989 0.394919 23 H 0.000105 0.000070 0.001725 0.410989 0.561383 -0.030848 24 H 0.000122 -0.000469 0.000039 0.394919 -0.030848 0.561817 25 H 0.001976 -0.000178 0.000219 0.388659 -0.030661 -0.029766 26 C 0.018384 -0.016077 -0.022810 -0.157147 -0.023551 -0.005863 27 H -0.000092 0.001319 0.000164 0.028143 -0.000006 -0.000084 28 H -0.000504 -0.000131 0.000334 -0.026896 0.000102 0.002109 29 H 0.000294 0.000134 0.002270 -0.014573 0.001879 0.000337 30 H 0.000033 0.000032 -0.000004 0.000901 0.000065 -0.001184 31 H 0.000017 0.000018 -0.000041 -0.008006 -0.000155 -0.000987 25 26 27 28 29 30 1 C -0.013759 -0.025282 -0.010635 0.003897 0.004220 0.416669 2 C -0.006181 0.140462 0.010106 -0.038371 0.021435 0.004456 3 C 0.003969 -0.158309 -0.003140 0.000921 0.003516 -0.031838 4 C 0.000039 -0.045619 0.000056 -0.001804 0.000631 0.016290 5 C 0.001017 0.012233 -0.000321 0.000888 -0.000311 0.002929 6 C 0.000183 0.014783 -0.001658 0.002575 0.001026 -0.038398 7 H -0.000002 0.000095 0.000008 0.000036 -0.000002 -0.004817 8 H 0.000005 -0.000264 0.000031 0.000033 -0.000008 0.007719 9 O -0.000204 -0.001474 0.000001 0.000008 -0.000001 0.000729 10 H 0.000013 -0.000263 0.000000 0.000000 0.000000 -0.000348 11 H -0.000002 -0.000053 -0.000000 -0.000000 0.000000 -0.000245 12 H -0.000005 0.000747 0.000013 0.000004 0.000000 -0.000425 13 H 0.000028 -0.000255 0.000000 -0.000000 -0.000001 -0.000051 14 H 0.000107 -0.000594 0.000038 0.000027 0.000000 0.001155 15 H -0.000591 -0.001968 0.000019 0.000021 -0.000042 -0.000042 16 H -0.000250 -0.008100 0.003484 0.000027 -0.000034 0.007830 17 C -0.012978 0.033408 -0.037090 -0.008646 -0.021965 -0.041883 18 C -0.008766 -0.096827 -0.016501 0.022755 -0.026605 -0.001864 19 H 0.001976 0.018384 -0.000092 -0.000504 0.000294 0.000033 20 H -0.000178 -0.016077 0.001319 -0.000131 0.000134 0.000032 21 H 0.000219 -0.022810 0.000164 0.000334 0.002270 -0.000004 22 C 0.388659 -0.157147 0.028143 -0.026896 -0.014573 0.000901 23 H -0.030661 -0.023551 -0.000006 0.000102 0.001879 0.000065 24 H -0.029766 -0.005863 -0.000084 0.002109 0.000337 -0.001184 25 H 0.564390 0.021500 -0.000486 0.000069 0.000054 0.000292 26 C 0.021500 5.666267 0.402019 0.414735 0.404859 0.010143 27 H -0.000486 0.402019 0.565082 -0.030325 -0.030004 0.000081 28 H 0.000069 0.414735 -0.030325 0.569595 -0.031990 -0.000177 29 H 0.000054 0.404859 -0.030004 -0.031990 0.562086 -0.000094 30 H 0.000292 0.010143 0.000081 -0.000177 -0.000094 0.564246 31 H 0.000104 -0.016583 0.000240 -0.000720 0.000079 -0.038856 31 1 C 0.400332 2 C -0.064200 3 C 0.022646 4 C -0.005507 5 C 0.009752 6 C -0.012632 7 H -0.006216 8 H -0.007771 9 O -0.000423 10 H 0.000070 11 H -0.000294 12 H -0.000040 13 H 0.000129 14 H -0.000168 15 H -0.000452 16 H -0.007027 17 C 0.020399 18 C -0.000425 19 H 0.000017 20 H 0.000018 21 H -0.000041 22 C -0.008006 23 H -0.000155 24 H -0.000987 25 H 0.000104 26 C -0.016583 27 H 0.000240 28 H -0.000720 29 H 0.000079 30 H -0.038856 31 H 0.617108 Mulliken charges: 1 1 C -0.229301 2 C 0.224271 3 C -0.268511 4 C -0.548043 5 C 0.242278 6 C -0.481937 7 H 0.120643 8 H 0.115342 9 O -0.427537 10 H 0.256535 11 H 0.071424 12 H 0.115923 13 H 0.106444 14 H 0.118329 15 H 0.105379 16 H 0.062926 17 C 0.746918 18 C -0.573936 19 H 0.122660 20 H 0.121814 21 H 0.122915 22 C -0.523499 23 H 0.122024 24 H 0.124292 25 H 0.121204 26 C -0.558597 27 H 0.119538 28 H 0.121429 29 H 0.122808 30 H 0.126655 31 H 0.099609 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003037 2 C 0.287197 3 C -0.044803 4 C -0.325675 5 C 0.313702 6 C -0.245952 9 O -0.171002 17 C 0.746918 18 C -0.206547 22 C -0.155979 26 C -0.194822 Electronic spatial extent (au): = 2130.1490 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5123 Y= 0.9466 Z= -0.9180 Tot= 1.4146 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.4453 YY= -72.4949 ZZ= -74.5003 XY= 4.0547 XZ= -1.6399 YZ= 1.8601 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0348 YY= -0.0147 ZZ= -2.0201 XY= 4.0547 XZ= -1.6399 YZ= 1.8601 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 33.9008 YYY= -0.5525 ZZZ= 0.4970 XYY= 10.8030 XXY= 15.5493 XXZ= 3.5194 XZZ= 4.5380 YZZ= 2.7869 YYZ= 4.3907 XYZ= 6.9212 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1867.9113 YYYY= -588.5512 ZZZZ= -403.6276 XXXY= 58.3210 XXXZ= 20.0335 YYYX= 3.3766 YYYZ= 1.9169 ZZZX= 18.1256 ZZZY= 5.1370 XXYY= -425.3683 XXZZ= -401.9156 YYZZ= -165.7592 XXYZ= 24.7029 YYXZ= 8.6433 ZZXY= 9.4374 N-N= 6.932943330421D+02 E-N=-2.474520305916D+03 KE= 4.658308991855D+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 -0.007753286 -0.006822096 -0.009509208 2 6 -0.000330504 0.008591263 0.000689008 3 6 0.006849041 -0.006808827 0.011230088 4 6 0.001626722 0.009207304 0.005900483 5 6 0.002184314 0.022768865 0.003052036 6 6 -0.000716093 0.004023326 -0.008477447 7 1 0.000977918 0.000488973 0.013899445 8 1 0.007673764 -0.009823410 -0.002985109 9 8 -0.017619037 -0.015847381 -0.014377802 10 1 0.021577000 -0.000324916 0.004601797 11 1 -0.010198693 -0.005023562 0.005929907 12 1 0.005568480 -0.009384268 -0.004081240 13 1 -0.011709969 0.001272908 -0.003577313 14 1 -0.005491470 0.010649734 0.003157799 15 1 -0.001621498 -0.002980602 -0.013121718 16 1 0.002429738 -0.008602974 -0.002141195 17 6 -0.008051305 -0.007382414 0.005595028 18 6 0.003277102 0.000379342 0.012895266 19 1 -0.010421782 0.005353581 -0.005073108 20 1 0.002901439 -0.010876923 -0.003734182 21 1 0.006822285 0.007740111 -0.007827142 22 6 0.004390602 -0.011890124 -0.004800801 23 1 0.006304849 0.009826760 -0.004443763 24 1 0.001878958 0.002296017 0.012246219 25 1 -0.011503551 0.002683546 -0.003420457 26 6 -0.011752343 0.001923688 -0.006016746 27 1 0.003996408 -0.010796537 -0.002917229 28 1 0.002974088 0.003306916 0.011623252 29 1 0.009454170 0.007695434 -0.004157781 30 1 -0.005508612 0.010733221 0.004402269 31 1 0.011791264 -0.002376954 0.005439643 ------------------------------------------------------------------- Cartesian Forces: Max 0.022768865 RMS 0.008131590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021883792 RMS 0.004686623 Search for a local minimum. Step number 1 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00462 Eigenvalues --- 0.00469 0.00571 0.01560 0.01795 0.01887 Eigenvalues --- 0.03340 0.03630 0.03845 0.04205 0.04343 Eigenvalues --- 0.04351 0.04607 0.04711 0.04805 0.04873 Eigenvalues --- 0.05202 0.05205 0.05220 0.05341 0.05348 Eigenvalues --- 0.05385 0.05407 0.05462 0.05887 0.06288 Eigenvalues --- 0.06318 0.07623 0.08120 0.08183 0.08203 Eigenvalues --- 0.08213 0.08259 0.09081 0.12130 0.13381 Eigenvalues --- 0.14334 0.14382 0.15517 0.15782 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17958 Eigenvalues --- 0.20599 0.26782 0.26967 0.27119 0.27554 Eigenvalues --- 0.27831 0.27879 0.28251 0.28698 0.28743 Eigenvalues --- 0.28807 0.31681 0.31901 0.31911 0.31914 Eigenvalues --- 0.31945 0.31959 0.32155 0.32170 0.32175 Eigenvalues --- 0.32176 0.32183 0.32185 0.32186 0.32186 Eigenvalues --- 0.32190 0.32309 0.32320 0.32322 0.32354 Eigenvalues --- 0.44008 0.59489 RFO step: Lambda=-1.29369740D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02655684 RMS(Int)= 0.00047626 Iteration 2 RMS(Cart)= 0.00057479 RMS(Int)= 0.00014498 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00014497 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91688 -0.00099 0.00000 -0.00562 -0.00559 2.91129 R2 2.90343 -0.00155 0.00000 -0.00361 -0.00363 2.89980 R3 2.10534 -0.01284 0.00000 -0.03836 -0.03836 2.06698 R4 2.10523 -0.01306 0.00000 -0.03903 -0.03903 2.06620 R5 2.91709 -0.00176 0.00000 -0.00617 -0.00617 2.91092 R6 2.11025 -0.00909 0.00000 -0.02737 -0.02737 2.08288 R7 2.94881 -0.00035 0.00000 -0.00126 -0.00126 2.94755 R8 2.90474 -0.00080 0.00000 -0.00415 -0.00413 2.90061 R9 2.10524 -0.01239 0.00000 -0.03702 -0.03702 2.06822 R10 2.10560 -0.01336 0.00000 -0.03995 -0.03995 2.06566 R11 2.89960 -0.00106 0.00000 -0.00136 -0.00139 2.89821 R12 2.10944 -0.01157 0.00000 -0.03482 -0.03482 2.07462 R13 2.11002 -0.01229 0.00000 -0.03701 -0.03701 2.07302 R14 2.89897 -0.00700 0.00000 -0.02281 -0.02280 2.87617 R15 2.66445 0.01830 0.00000 0.04040 0.04040 2.70484 R16 2.11432 -0.01092 0.00000 -0.03312 -0.03312 2.08120 R17 2.11006 -0.01391 0.00000 -0.04191 -0.04191 2.06816 R18 2.10919 -0.01262 0.00000 -0.03794 -0.03794 2.07125 R19 1.78047 0.02188 0.00000 0.03600 0.03600 1.81647 R20 2.92405 -0.00351 0.00000 -0.01203 -0.01203 2.91202 R21 2.91593 -0.00229 0.00000 -0.00774 -0.00774 2.90819 R22 2.92509 -0.00381 0.00000 -0.01308 -0.01308 2.91200 R23 2.10282 -0.01260 0.00000 -0.03749 -0.03749 2.06533 R24 2.10506 -0.01184 0.00000 -0.03538 -0.03538 2.06969 R25 2.10504 -0.01261 0.00000 -0.03767 -0.03767 2.06738 R26 2.10504 -0.01236 0.00000 -0.03691 -0.03691 2.06813 R27 2.10263 -0.01258 0.00000 -0.03741 -0.03741 2.06522 R28 2.10259 -0.01229 0.00000 -0.03656 -0.03656 2.06604 R29 2.10498 -0.01187 0.00000 -0.03545 -0.03545 2.06953 R30 2.10201 -0.01231 0.00000 -0.03659 -0.03659 2.06542 R31 2.10511 -0.01261 0.00000 -0.03766 -0.03766 2.06745 A1 1.95835 -0.00136 0.00000 -0.00288 -0.00292 1.95543 A2 1.92024 0.00076 0.00000 -0.00205 -0.00204 1.91820 A3 1.93781 -0.00083 0.00000 -0.00476 -0.00477 1.93303 A4 1.89637 -0.00003 0.00000 -0.00072 -0.00072 1.89565 A5 1.87876 0.00211 0.00000 0.01637 0.01639 1.89515 A6 1.86943 -0.00059 0.00000 -0.00574 -0.00578 1.86365 A7 1.89474 0.00054 0.00000 0.00475 0.00473 1.89947 A8 1.86241 0.00020 0.00000 0.00003 0.00002 1.86243 A9 1.99255 -0.00029 0.00000 0.00122 0.00120 1.99375 A10 1.85425 0.00017 0.00000 0.00481 0.00480 1.85905 A11 1.99713 -0.00001 0.00000 0.00029 0.00029 1.99742 A12 1.85232 -0.00060 0.00000 -0.01133 -0.01133 1.84098 A13 1.95979 -0.00084 0.00000 -0.00504 -0.00499 1.95480 A14 1.91927 -0.00006 0.00000 -0.00226 -0.00234 1.91694 A15 1.93758 -0.00038 0.00000 -0.00436 -0.00435 1.93323 A16 1.90465 0.00015 0.00000 -0.00258 -0.00260 1.90205 A17 1.87137 0.00165 0.00000 0.01964 0.01962 1.89099 A18 1.86824 -0.00047 0.00000 -0.00500 -0.00501 1.86323 A19 1.95720 0.00023 0.00000 0.00686 0.00679 1.96398 A20 1.90399 0.00107 0.00000 0.00625 0.00629 1.91029 A21 1.92159 -0.00050 0.00000 -0.00100 -0.00101 1.92058 A22 1.90086 -0.00073 0.00000 -0.00191 -0.00197 1.89889 A23 1.91364 0.00039 0.00000 -0.00229 -0.00225 1.91139 A24 1.86407 -0.00049 0.00000 -0.00864 -0.00865 1.85542 A25 1.92842 -0.00017 0.00000 -0.00730 -0.00724 1.92118 A26 1.91804 0.00497 0.00000 0.03260 0.03212 1.95015 A27 1.91923 -0.00136 0.00000 -0.01001 -0.01088 1.90835 A28 1.91421 -0.00605 0.00000 -0.04186 -0.04149 1.87272 A29 1.92253 -0.00044 0.00000 -0.01990 -0.01984 1.90269 A30 1.86027 0.00317 0.00000 0.04822 0.04771 1.90797 A31 1.94785 0.00192 0.00000 0.01071 0.01075 1.95860 A32 1.92235 0.00041 0.00000 0.00417 0.00421 1.92656 A33 1.90711 0.00011 0.00000 0.00796 0.00798 1.91509 A34 1.91487 -0.00126 0.00000 -0.00726 -0.00735 1.90752 A35 1.90529 -0.00177 0.00000 -0.01828 -0.01833 1.88696 A36 1.86440 0.00052 0.00000 0.00215 0.00201 1.86640 A37 1.87529 0.00492 0.00000 0.02847 0.02847 1.90375 A38 1.93278 -0.00102 0.00000 -0.01233 -0.01227 1.92051 A39 1.96698 0.00029 0.00000 -0.00228 -0.00222 1.96476 A40 1.92682 -0.00117 0.00000 -0.01363 -0.01357 1.91325 A41 1.88564 0.00033 0.00000 0.00856 0.00843 1.89407 A42 1.86123 0.00126 0.00000 0.01261 0.01244 1.87367 A43 1.88652 0.00042 0.00000 0.00876 0.00863 1.89515 A44 1.96070 0.00006 0.00000 0.00179 0.00181 1.96251 A45 1.94458 0.00072 0.00000 0.00164 0.00162 1.94620 A46 1.94845 -0.00372 0.00000 -0.02045 -0.02046 1.92799 A47 1.88929 -0.00069 0.00000 -0.00584 -0.00584 1.88346 A48 1.84392 0.00260 0.00000 0.01969 0.01973 1.86364 A49 1.87164 0.00122 0.00000 0.00436 0.00431 1.87595 A50 1.93851 -0.00248 0.00000 -0.01423 -0.01423 1.92427 A51 1.95713 0.00002 0.00000 0.00048 0.00048 1.95761 A52 1.95524 0.00036 0.00000 0.00163 0.00163 1.95687 A53 1.85966 0.00144 0.00000 0.00917 0.00917 1.86882 A54 1.86496 0.00104 0.00000 0.00535 0.00534 1.87030 A55 1.88316 -0.00024 0.00000 -0.00155 -0.00155 1.88161 A56 1.94557 0.00021 0.00000 -0.00090 -0.00093 1.94464 A57 1.96401 -0.00032 0.00000 -0.00058 -0.00057 1.96344 A58 1.94723 -0.00323 0.00000 -0.01785 -0.01787 1.92936 A59 1.88410 -0.00014 0.00000 -0.00226 -0.00227 1.88183 A60 1.87138 0.00128 0.00000 0.00495 0.00490 1.87628 A61 1.84606 0.00245 0.00000 0.01812 0.01814 1.86419 D1 -0.98332 0.00064 0.00000 0.00885 0.00884 -0.97447 D2 1.00863 0.00120 0.00000 0.01672 0.01671 1.02534 D3 3.04910 0.00044 0.00000 0.00346 0.00345 3.05255 D4 1.13017 0.00022 0.00000 0.00457 0.00457 1.13475 D5 3.12212 0.00078 0.00000 0.01244 0.01244 3.13456 D6 -1.12059 0.00002 0.00000 -0.00082 -0.00083 -1.12142 D7 -3.08661 -0.00054 0.00000 -0.00680 -0.00678 -3.09339 D8 -1.09467 0.00002 0.00000 0.00107 0.00109 -1.09358 D9 0.94581 -0.00075 0.00000 -0.01219 -0.01217 0.93363 D10 0.99609 0.00016 0.00000 -0.00312 -0.00312 0.99297 D11 3.12748 0.00015 0.00000 -0.00215 -0.00213 3.12535 D12 -1.11279 0.00108 0.00000 0.00757 0.00757 -1.10521 D13 -1.13108 0.00011 0.00000 0.00183 0.00184 -1.12924 D14 1.00031 0.00010 0.00000 0.00280 0.00283 1.00314 D15 3.04323 0.00103 0.00000 0.01252 0.01253 3.05576 D16 3.13323 -0.00030 0.00000 0.00031 0.00031 3.13353 D17 -1.01856 -0.00032 0.00000 0.00128 0.00130 -1.01727 D18 1.02435 0.00061 0.00000 0.01100 0.01100 1.03535 D19 0.96929 -0.00011 0.00000 -0.00576 -0.00573 0.96355 D20 -1.15505 0.00031 0.00000 0.00256 0.00258 -1.15248 D21 3.06396 0.00116 0.00000 0.01286 0.01288 3.07684 D22 -1.02801 -0.00068 0.00000 -0.01045 -0.01045 -1.03846 D23 3.13084 -0.00026 0.00000 -0.00214 -0.00214 3.12870 D24 1.06666 0.00059 0.00000 0.00817 0.00817 1.07483 D25 -3.06570 -0.00005 0.00000 0.00018 0.00019 -3.06550 D26 1.09315 0.00037 0.00000 0.00850 0.00850 1.10165 D27 -0.97103 0.00122 0.00000 0.01880 0.01881 -0.95222 D28 -3.14102 0.00030 0.00000 0.01421 0.01417 -3.12685 D29 1.02764 0.00040 0.00000 0.01362 0.01361 1.04126 D30 -1.08375 0.00050 0.00000 0.01364 0.01366 -1.07008 D31 0.94408 -0.00019 0.00000 0.00618 0.00615 0.95023 D32 -1.17045 -0.00009 0.00000 0.00559 0.00560 -1.16485 D33 3.00135 0.00001 0.00000 0.00561 0.00565 3.00700 D34 -1.09472 -0.00000 0.00000 0.00753 0.00749 -1.08723 D35 3.07394 0.00010 0.00000 0.00693 0.00694 3.08088 D36 0.96255 0.00020 0.00000 0.00695 0.00699 0.96953 D37 -0.97245 0.00063 0.00000 0.00080 0.00084 -0.97161 D38 1.13479 0.00059 0.00000 0.00706 0.00711 1.14190 D39 -3.10815 0.00033 0.00000 -0.00029 -0.00025 -3.10841 D40 1.16022 0.00010 0.00000 -0.00725 -0.00723 1.15299 D41 -3.01574 0.00006 0.00000 -0.00098 -0.00095 -3.01669 D42 -0.97549 -0.00019 0.00000 -0.00834 -0.00832 -0.98381 D43 -3.10516 0.00051 0.00000 -0.00396 -0.00395 -3.10912 D44 -0.99793 0.00046 0.00000 0.00230 0.00232 -0.99561 D45 1.04232 0.00021 0.00000 -0.00505 -0.00505 1.03727 D46 0.93808 -0.00023 0.00000 0.00064 0.00057 0.93864 D47 -1.17665 0.00418 0.00000 0.03630 0.03639 -1.14026 D48 3.06401 -0.00180 0.00000 -0.03579 -0.03565 3.02835 D49 -1.17097 -0.00123 0.00000 -0.01031 -0.01040 -1.18137 D50 2.99749 0.00319 0.00000 0.02534 0.02542 3.02291 D51 0.95496 -0.00280 0.00000 -0.04675 -0.04663 0.90834 D52 3.07830 -0.00044 0.00000 0.00243 0.00232 3.08061 D53 0.96357 0.00397 0.00000 0.03809 0.03814 1.00171 D54 -1.07896 -0.00201 0.00000 -0.03400 -0.03390 -1.11286 D55 -0.94740 -0.00051 0.00000 0.00134 0.00132 -0.94608 D56 -3.08310 -0.00145 0.00000 -0.00613 -0.00615 -3.08925 D57 1.16253 -0.00033 0.00000 0.00595 0.00582 1.16836 D58 1.16960 0.00161 0.00000 0.00989 0.00993 1.17953 D59 -0.96610 0.00068 0.00000 0.00242 0.00246 -0.96364 D60 -3.00366 0.00179 0.00000 0.01450 0.01443 -2.98922 D61 -3.07138 0.00161 0.00000 0.03199 0.03216 -3.03921 D62 1.07611 0.00067 0.00000 0.02452 0.02469 1.10080 D63 -0.96145 0.00179 0.00000 0.03660 0.03666 -0.92478 D64 -1.14322 -0.00100 0.00000 -0.00679 -0.00771 -1.15093 D65 3.01673 -0.00008 0.00000 0.00834 0.00814 3.02487 D66 0.93582 0.00190 0.00000 0.02692 0.02804 0.96386 D67 -1.21718 0.00007 0.00000 0.00701 0.00699 -1.21020 D68 0.90614 -0.00026 0.00000 0.00191 0.00189 0.90803 D69 2.99825 -0.00074 0.00000 -0.00533 -0.00532 2.99293 D70 0.94474 0.00000 0.00000 0.00197 0.00193 0.94667 D71 3.06807 -0.00033 0.00000 -0.00312 -0.00317 3.06490 D72 -1.12300 -0.00081 0.00000 -0.01037 -0.01038 -1.13338 D73 2.96910 0.00129 0.00000 0.02275 0.02279 2.99189 D74 -1.19076 0.00096 0.00000 0.01766 0.01769 -1.17307 D75 0.90135 0.00048 0.00000 0.01041 0.01048 0.91183 D76 3.10931 -0.00004 0.00000 -0.00059 -0.00059 3.10872 D77 -1.09528 0.00011 0.00000 0.00169 0.00169 -1.09359 D78 1.02524 0.00008 0.00000 0.00122 0.00122 1.02645 D79 0.96814 0.00082 0.00000 0.01047 0.01047 0.97862 D80 3.04674 0.00097 0.00000 0.01275 0.01276 3.05950 D81 -1.11593 0.00094 0.00000 0.01228 0.01228 -1.10365 D82 -1.03964 -0.00104 0.00000 -0.01316 -0.01316 -1.05280 D83 1.03895 -0.00089 0.00000 -0.01087 -0.01088 1.02808 D84 -3.12371 -0.00092 0.00000 -0.01135 -0.01136 -3.13507 D85 -0.94850 0.00018 0.00000 -0.00425 -0.00422 -0.95272 D86 1.17118 -0.00008 0.00000 -0.00825 -0.00824 1.16294 D87 -3.04013 0.00061 0.00000 0.00220 0.00219 -3.03793 D88 1.15224 -0.00094 0.00000 -0.01917 -0.01921 1.13303 D89 -3.01127 -0.00120 0.00000 -0.02318 -0.02322 -3.03449 D90 -0.93939 -0.00051 0.00000 -0.01272 -0.01279 -0.95218 D91 -3.10717 0.00029 0.00000 0.00149 0.00154 -3.10564 D92 -0.98750 0.00003 0.00000 -0.00252 -0.00248 -0.98998 D93 1.08438 0.00072 0.00000 0.00794 0.00795 1.09233 Item Value Threshold Converged? Maximum Force 0.021884 0.000450 NO RMS Force 0.004687 0.000300 NO Maximum Displacement 0.129635 0.001800 NO RMS Displacement 0.026759 0.001200 NO Predicted change in Energy=-6.860085D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001762 0.002371 0.008091 2 6 0 0.000681 -0.006501 1.548652 3 6 0 1.459393 -0.003532 2.043582 4 6 0 2.260180 1.171751 1.466096 5 6 0 2.230471 1.206162 -0.066898 6 6 0 0.791440 1.185747 -0.562143 7 1 0 0.785919 1.156579 -1.656163 8 1 0 0.315525 2.127450 -0.265425 9 8 0 2.892410 0.071579 -0.635486 10 1 0 3.829229 0.116257 -0.424894 11 1 0 2.718651 2.127853 -0.420562 12 1 0 1.851435 2.115927 1.849130 13 1 0 3.300278 1.123751 1.811472 14 1 0 1.949144 -0.940740 1.761419 15 1 0 1.498444 0.056476 3.134333 16 1 0 -0.441778 0.949895 1.871772 17 6 0 -0.894175 -1.114909 2.183917 18 6 0 -0.837333 -1.022787 3.721083 19 1 0 0.138172 -1.311359 4.120589 20 1 0 -1.058107 -0.008723 4.071036 21 1 0 -1.574350 -1.693848 4.172013 22 6 0 -0.467128 -2.532226 1.762969 23 1 0 -1.097141 -3.279591 2.255168 24 1 0 -0.564728 -2.689388 0.685876 25 1 0 0.567831 -2.749735 2.040192 26 6 0 -2.361172 -0.899111 1.764480 27 1 0 -2.702905 0.111856 2.010478 28 1 0 -2.517068 -1.053624 0.693774 29 1 0 -3.016833 -1.603743 2.284616 30 1 0 0.435747 -0.925944 -0.370345 31 1 0 -1.023808 0.049782 -0.377480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540588 0.000000 3 C 2.505640 1.540392 0.000000 4 C 2.934213 2.549594 1.534939 0.000000 5 C 2.537242 3.008740 2.551871 1.533668 0.000000 6 C 1.534508 2.549943 2.941147 2.504226 1.522003 7 H 2.173103 3.498599 3.935421 3.452851 2.148244 8 H 2.165974 2.818466 3.343805 2.773664 2.134292 9 O 2.965672 3.624728 3.039175 2.454943 1.431341 10 H 3.857063 4.309029 3.424010 2.674289 1.967760 11 H 3.478802 3.977516 3.492927 2.164211 1.101323 12 H 3.360190 2.832010 2.164166 1.097841 2.154646 13 H 3.925957 3.497697 2.171059 1.096993 2.163228 14 H 2.787409 2.171309 1.094455 2.155592 2.833916 15 H 3.467987 2.182119 1.093098 2.146414 3.479299 16 H 2.136521 1.102210 2.133774 2.741235 3.311348 17 C 2.603639 1.559775 2.606557 3.961570 4.496327 18 C 3.941502 2.540583 3.021232 4.415376 5.359891 19 H 4.319503 2.887286 2.787471 4.208929 5.315136 20 H 4.198036 2.735591 3.232399 4.380669 5.423393 21 H 4.763238 3.494265 4.073203 5.498842 6.391799 22 C 3.117747 2.577609 3.191320 4.609315 4.959940 23 H 4.125589 3.523847 4.160913 5.631046 6.048716 24 H 2.832294 2.874362 3.626880 4.847395 4.853361 25 H 3.468134 2.844048 2.887304 4.309487 4.780515 26 C 3.076425 2.534104 3.934041 5.072908 5.373016 27 H 3.364181 2.745299 4.164029 5.104111 5.463625 28 H 2.812838 2.857682 4.328617 5.326432 5.312663 29 H 4.105219 3.492594 4.759766 6.018323 6.399952 30 H 1.093799 2.171914 2.779521 3.331875 2.803389 31 H 1.093385 2.182368 3.468526 3.929652 3.467564 6 7 8 9 10 6 C 0.000000 7 H 1.094423 0.000000 8 H 1.096057 1.760117 0.000000 9 O 2.379248 2.579983 3.317211 0.000000 10 H 3.223477 3.443839 4.051721 0.961236 0.000000 11 H 2.149826 2.491091 2.408128 2.074765 2.297808 12 H 2.793396 3.787182 2.613521 3.381760 3.616839 13 H 3.454296 4.283407 3.772223 2.694630 2.509216 14 H 3.355766 4.175130 4.023754 2.767616 3.071144 15 H 3.929255 4.966565 4.152901 4.019317 4.254906 16 H 2.738685 3.741160 2.554947 4.263167 4.920480 17 C 3.959187 4.767451 4.239758 4.867753 5.534637 18 C 5.086900 6.024894 5.210117 5.838520 6.345340 19 H 5.346988 6.315153 5.576198 5.667327 6.026890 20 H 5.129711 6.128553 5.025435 6.145273 6.641917 21 H 6.025053 6.903871 6.153438 6.795640 7.321660 22 C 4.562178 5.183423 5.141937 4.880459 5.500899 23 H 5.607426 6.206773 6.130669 5.958417 6.556190 24 H 4.291086 4.701155 4.988161 4.617438 5.330320 25 H 4.723364 5.382368 5.400598 4.530202 4.992722 26 C 4.438330 5.082405 4.521647 5.856808 6.644200 27 H 4.470131 5.167939 4.284072 6.189531 6.971358 28 H 4.187880 4.617026 4.366106 5.682910 6.549468 29 H 5.512553 6.132703 5.615080 6.800945 7.560979 30 H 2.150010 2.472418 3.057561 2.664684 3.550335 31 H 2.149335 2.476921 2.474484 3.924767 4.853723 11 12 13 14 15 11 H 0.000000 12 H 2.429755 0.000000 13 H 2.515649 1.756410 0.000000 14 H 3.843104 3.059486 2.467832 0.000000 15 H 4.291479 2.453098 2.477023 1.755695 0.000000 16 H 4.078075 2.572736 3.746578 3.050112 2.481274 17 C 5.509205 4.253089 4.769041 2.879810 2.828438 18 C 6.302760 4.537092 5.037267 3.407560 2.639117 19 H 6.253727 4.454333 4.610932 2.997108 2.166567 20 H 6.245263 4.232782 5.038219 3.904682 2.723530 21 H 7.357106 5.625494 6.105163 4.335106 3.685441 22 C 6.052548 5.195044 5.249940 2.893302 3.527817 23 H 7.138645 6.162027 6.238876 3.872191 4.317330 24 H 5.933852 5.502913 5.544842 3.245630 4.217984 25 H 5.871303 5.035753 4.745785 2.293077 3.152460 26 C 6.304088 5.181089 6.012171 4.310518 4.205506 27 H 6.274351 4.978389 6.091120 4.776144 4.349420 28 H 6.227062 5.519486 6.311239 4.593437 4.828353 29 H 7.357892 6.142119 6.897027 5.037284 4.885291 30 H 3.813115 4.022837 4.143321 2.614384 3.791733 31 H 4.280915 4.182555 4.964135 3.794004 4.323729 16 17 18 19 20 16 H 0.000000 17 C 2.136706 0.000000 18 C 2.732743 1.540973 0.000000 19 H 3.241418 2.203414 1.092927 0.000000 20 H 2.477009 2.193568 1.095232 1.769294 0.000000 21 H 3.682825 2.179526 1.094009 1.755470 1.765318 22 C 3.483912 1.538945 2.499933 2.723100 3.470518 23 H 4.297097 2.175343 2.703622 2.979888 3.741320 24 H 3.829601 2.198101 3.473378 3.767000 4.346113 25 H 3.838611 2.197903 2.789665 2.565460 3.779041 26 C 2.667285 1.540966 2.483078 3.459469 2.794812 27 H 2.415418 2.192382 2.773796 3.814424 2.639280 28 H 3.115862 2.204102 3.462234 4.342786 3.824433 29 H 3.649988 2.180544 2.674166 3.662013 3.093864 30 H 3.052197 2.885941 4.286011 4.517254 4.774805 31 H 2.491605 2.816747 4.240683 4.841026 4.449033 21 22 23 24 25 21 H 0.000000 22 C 2.780703 0.000000 23 H 2.533102 1.094408 0.000000 24 H 3.763455 1.092866 1.759114 0.000000 25 H 3.201328 1.093299 1.760424 1.766494 0.000000 26 C 2.654602 2.500894 2.739569 2.756028 3.475613 27 H 3.034211 3.471474 3.760354 3.764750 4.345953 28 H 3.660157 2.744394 3.067421 2.547042 3.769116 29 H 2.377213 2.763185 2.548441 3.122085 3.771321 30 H 5.026249 2.818928 3.844830 2.286107 3.025615 31 H 4.903186 3.399733 4.245108 2.973977 4.026878 26 27 28 29 30 26 C 0.000000 27 H 1.095148 0.000000 28 H 1.092973 1.768216 0.000000 29 H 1.094048 1.765498 1.755897 0.000000 30 H 3.518658 4.073878 3.141301 4.407782 0.000000 31 H 2.697579 2.919857 2.143576 3.713900 1.755675 31 31 H 0.000000 Stoichiometry C10H20O Framework group C1[X(C10H20O)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.394223 -1.248972 -0.015752 2 6 0 -0.405703 0.001242 -0.428663 3 6 0 0.394730 1.256605 -0.033469 4 6 0 1.809751 1.247192 -0.628167 5 6 0 2.597695 -0.013080 -0.250017 6 6 0 1.803697 -1.257020 -0.622408 7 1 0 2.352824 -2.146760 -0.299013 8 1 0 1.735775 -1.303440 -1.715373 9 8 0 2.852886 -0.076405 1.156967 10 1 0 3.442010 0.642502 1.402080 11 1 0 3.554869 -0.021921 -0.794673 12 1 0 1.746864 1.310049 -1.722402 13 1 0 2.361489 2.136638 -0.299741 14 1 0 0.467178 1.322885 1.056572 15 1 0 -0.114364 2.163060 -0.371146 16 1 0 -0.456381 -0.004314 -1.529693 17 6 0 -1.888159 0.001817 0.056336 18 6 0 -2.600852 1.280253 -0.425603 19 1 0 -2.233726 2.177852 0.078406 20 1 0 -2.478708 1.425762 -1.504232 21 1 0 -3.673966 1.220024 -0.221510 22 6 0 -2.008453 -0.076919 1.588551 23 1 0 -3.060363 -0.040370 1.888350 24 1 0 -1.593153 -1.005741 1.987513 25 1 0 -1.502550 0.755758 2.084550 26 6 0 -2.633775 -1.199118 -0.557169 27 1 0 -2.546731 -1.208677 -1.648811 28 1 0 -2.262749 -2.156925 -0.183625 29 1 0 -3.699193 -1.155317 -0.312409 30 1 0 0.482782 -1.291397 1.073631 31 1 0 -0.123912 -2.160423 -0.326051 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9702827 0.6662936 0.6211936 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 417 symmetry adapted basis functions of A symmetry. 417 basis functions, 622 primitive gaussians, 439 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 696.0866895570 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 417 RedAO= T EigKep= 3.56D-06 NBF= 417 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 417 Initial guess from the checkpoint file: "/scratch/webmo-13362/672881/Gau-4543.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 -0.009873 0.000200 -0.001721 Ang= -1.15 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -468.488168679 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001173835 -0.000284273 -0.001520172 2 6 0.000931222 0.002665404 -0.000688663 3 6 0.001224931 -0.000388578 0.001356355 4 6 0.001381202 -0.000978544 0.000091251 5 6 -0.000439119 0.005214909 0.002950698 6 6 -0.001545152 -0.000753187 -0.001785578 7 1 0.000175523 -0.000303988 0.000782162 8 1 0.000151599 -0.000162584 -0.000097943 9 8 -0.000569698 -0.001611948 -0.002292982 10 1 0.001609315 0.000181163 0.001076768 11 1 -0.000457951 -0.001889668 0.000463162 12 1 0.000597600 -0.000341933 -0.001306059 13 1 -0.000513910 0.000126260 0.000089593 14 1 -0.000245335 0.000499115 -0.000212112 15 1 -0.000186694 -0.000177511 -0.000941440 16 1 0.000028177 -0.000863925 0.000062152 17 6 -0.001778630 -0.001686200 0.001189375 18 6 0.000511321 -0.000244528 0.002323938 19 1 -0.000536789 0.000662260 -0.000809292 20 1 0.000107918 -0.000460722 -0.000476130 21 1 -0.000069748 0.000312474 -0.000719117 22 6 0.000730145 -0.001993258 -0.000673043 23 1 0.000042052 0.000650508 0.000091841 24 1 0.000148164 0.000631991 0.000544765 25 1 -0.000518348 0.000537903 -0.000088091 26 6 -0.002251128 -0.000077462 -0.001287667 27 1 0.000510822 -0.000516464 0.000047232 28 1 0.000724515 0.000442024 0.000876348 29 1 0.000651234 0.000215614 0.000218475 30 1 -0.000128100 0.000538768 0.000289854 31 1 0.000888696 0.000056382 0.000444320 ------------------------------------------------------------------- Cartesian Forces: Max 0.005214909 RMS 0.001112088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002576724 RMS 0.000487182 Search for a local minimum. Step number 2 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.84D-03 DEPred=-6.86D-03 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.43D-01 DXNew= 5.0454D-01 7.2844D-01 Trust test= 9.97D-01 RLast= 2.43D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00461 Eigenvalues --- 0.00467 0.00569 0.01559 0.01786 0.01885 Eigenvalues --- 0.03338 0.03610 0.03812 0.04266 0.04386 Eigenvalues --- 0.04501 0.04710 0.04716 0.04813 0.04929 Eigenvalues --- 0.05206 0.05228 0.05233 0.05299 0.05402 Eigenvalues --- 0.05447 0.05455 0.05464 0.05895 0.06213 Eigenvalues --- 0.06368 0.07597 0.08176 0.08182 0.08208 Eigenvalues --- 0.08289 0.08304 0.09117 0.12141 0.13369 Eigenvalues --- 0.14305 0.14444 0.15463 0.15764 0.15890 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16133 0.17999 Eigenvalues --- 0.20611 0.26510 0.26939 0.27124 0.27547 Eigenvalues --- 0.27845 0.27903 0.28259 0.28654 0.28736 Eigenvalues --- 0.28819 0.31003 0.31877 0.31910 0.31924 Eigenvalues --- 0.31931 0.32002 0.32113 0.32165 0.32171 Eigenvalues --- 0.32177 0.32184 0.32185 0.32186 0.32189 Eigenvalues --- 0.32277 0.32301 0.32321 0.32336 0.32589 Eigenvalues --- 0.43607 0.59045 RFO step: Lambda=-3.43536693D-04 EMin= 2.29973398D-03 Quartic linear search produced a step of 0.05031. Iteration 1 RMS(Cart)= 0.02870258 RMS(Int)= 0.00025487 Iteration 2 RMS(Cart)= 0.00037873 RMS(Int)= 0.00002686 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00002686 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91129 0.00082 -0.00028 0.00261 0.00236 2.91365 R2 2.89980 -0.00018 -0.00018 -0.00009 -0.00029 2.89951 R3 2.06698 -0.00061 -0.00193 -0.00076 -0.00269 2.06429 R4 2.06620 -0.00098 -0.00196 -0.00196 -0.00393 2.06227 R5 2.91092 0.00117 -0.00031 0.00284 0.00255 2.91347 R6 2.08288 -0.00074 -0.00138 -0.00157 -0.00294 2.07993 R7 2.94755 0.00258 -0.00006 0.01013 0.01007 2.95761 R8 2.90061 -0.00001 -0.00021 -0.00036 -0.00055 2.90007 R9 2.06822 -0.00048 -0.00186 -0.00039 -0.00225 2.06597 R10 2.06566 -0.00096 -0.00201 -0.00184 -0.00385 2.06180 R11 2.89821 -0.00108 -0.00007 -0.00322 -0.00332 2.89489 R12 2.07462 -0.00097 -0.00175 -0.00208 -0.00383 2.07078 R13 2.07302 -0.00046 -0.00186 -0.00034 -0.00221 2.07081 R14 2.87617 0.00152 -0.00115 0.00791 0.00673 2.88290 R15 2.70484 0.00210 0.00203 0.00375 0.00578 2.71063 R16 2.08120 -0.00193 -0.00167 -0.00534 -0.00701 2.07419 R17 2.06816 -0.00077 -0.00211 -0.00120 -0.00331 2.06485 R18 2.07125 -0.00023 -0.00191 0.00045 -0.00146 2.06978 R19 1.81647 0.00181 0.00181 0.00209 0.00390 1.82038 R20 2.91202 0.00034 -0.00061 0.00166 0.00106 2.91308 R21 2.90819 0.00030 -0.00039 0.00137 0.00098 2.90916 R22 2.91200 0.00040 -0.00066 0.00191 0.00126 2.91326 R23 2.06533 -0.00095 -0.00189 -0.00189 -0.00377 2.06156 R24 2.06969 -0.00060 -0.00178 -0.00082 -0.00260 2.06709 R25 2.06738 -0.00044 -0.00189 -0.00024 -0.00213 2.06524 R26 2.06813 -0.00043 -0.00186 -0.00021 -0.00207 2.06606 R27 2.06522 -0.00064 -0.00188 -0.00089 -0.00277 2.06244 R28 2.06604 -0.00062 -0.00184 -0.00085 -0.00268 2.06335 R29 2.06953 -0.00062 -0.00178 -0.00090 -0.00269 2.06685 R30 2.06542 -0.00103 -0.00184 -0.00216 -0.00400 2.06142 R31 2.06745 -0.00043 -0.00189 -0.00018 -0.00208 2.06537 A1 1.95543 -0.00016 -0.00015 0.00079 0.00057 1.95600 A2 1.91820 -0.00015 -0.00010 -0.00146 -0.00153 1.91666 A3 1.93303 0.00017 -0.00024 0.00028 0.00005 1.93308 A4 1.89565 0.00006 -0.00004 -0.00073 -0.00076 1.89490 A5 1.89515 0.00004 0.00082 -0.00045 0.00042 1.89557 A6 1.86365 0.00005 -0.00029 0.00159 0.00129 1.86494 A7 1.89947 -0.00008 0.00024 -0.00200 -0.00178 1.89768 A8 1.86243 0.00009 0.00000 0.00314 0.00315 1.86558 A9 1.99375 0.00011 0.00006 -0.00070 -0.00064 1.99311 A10 1.85905 0.00023 0.00024 0.00411 0.00434 1.86339 A11 1.99742 -0.00012 0.00001 -0.00176 -0.00172 1.99570 A12 1.84098 -0.00019 -0.00057 -0.00195 -0.00252 1.83846 A13 1.95480 0.00015 -0.00025 0.00039 0.00008 1.95488 A14 1.91694 -0.00006 -0.00012 -0.00196 -0.00208 1.91486 A15 1.93323 -0.00017 -0.00022 0.00015 -0.00005 1.93318 A16 1.90205 -0.00018 -0.00013 -0.00221 -0.00232 1.89973 A17 1.89099 0.00014 0.00099 0.00189 0.00289 1.89387 A18 1.86323 0.00011 -0.00025 0.00181 0.00155 1.86478 A19 1.96398 0.00006 0.00034 0.00270 0.00293 1.96691 A20 1.91029 0.00053 0.00032 0.00401 0.00436 1.91465 A21 1.92058 0.00000 -0.00005 0.00171 0.00167 1.92225 A22 1.89889 -0.00087 -0.00010 -0.01171 -0.01178 1.88710 A23 1.91139 0.00029 -0.00011 0.00358 0.00350 1.91489 A24 1.85542 -0.00002 -0.00044 -0.00064 -0.00110 1.85432 A25 1.92118 0.00064 -0.00036 0.01192 0.01143 1.93261 A26 1.95015 -0.00020 0.00162 -0.00428 -0.00268 1.94748 A27 1.90835 -0.00014 -0.00055 -0.00056 -0.00116 1.90718 A28 1.87272 -0.00039 -0.00209 -0.00078 -0.00280 1.86992 A29 1.90269 0.00026 -0.00100 0.00407 0.00309 1.90578 A30 1.90797 -0.00017 0.00240 -0.01029 -0.00794 1.90003 A31 1.95860 -0.00012 0.00054 0.00506 0.00545 1.96405 A32 1.92656 0.00002 0.00021 -0.00169 -0.00142 1.92515 A33 1.91509 0.00004 0.00040 -0.00158 -0.00115 1.91394 A34 1.90752 0.00010 -0.00037 -0.00178 -0.00211 1.90542 A35 1.88696 -0.00010 -0.00092 -0.00091 -0.00179 1.88517 A36 1.86640 0.00007 0.00010 0.00071 0.00078 1.86718 A37 1.90375 -0.00080 0.00143 -0.00624 -0.00481 1.89894 A38 1.92051 0.00002 -0.00062 0.00000 -0.00061 1.91990 A39 1.96476 -0.00031 -0.00011 -0.00325 -0.00336 1.96141 A40 1.91325 0.00013 -0.00068 0.00144 0.00076 1.91401 A41 1.89407 0.00017 0.00042 0.00091 0.00132 1.89539 A42 1.87367 -0.00013 0.00063 -0.00026 0.00035 1.87402 A43 1.89515 0.00013 0.00043 0.00130 0.00172 1.89687 A44 1.96251 -0.00041 0.00009 -0.00239 -0.00230 1.96021 A45 1.94620 -0.00029 0.00008 -0.00308 -0.00301 1.94319 A46 1.92799 -0.00060 -0.00103 -0.00242 -0.00345 1.92453 A47 1.88346 0.00025 -0.00029 0.00049 0.00019 1.88365 A48 1.86364 0.00076 0.00099 0.00647 0.00747 1.87111 A49 1.87595 0.00038 0.00022 0.00154 0.00175 1.87769 A50 1.92427 -0.00046 -0.00072 -0.00185 -0.00257 1.92170 A51 1.95761 -0.00048 0.00002 -0.00330 -0.00328 1.95433 A52 1.95687 -0.00040 0.00008 -0.00322 -0.00314 1.95373 A53 1.86882 0.00060 0.00046 0.00459 0.00505 1.87388 A54 1.87030 0.00047 0.00027 0.00312 0.00339 1.87369 A55 1.88161 0.00038 -0.00008 0.00134 0.00125 1.88287 A56 1.94464 -0.00036 -0.00005 -0.00330 -0.00336 1.94129 A57 1.96344 -0.00048 -0.00003 -0.00278 -0.00281 1.96064 A58 1.92936 -0.00052 -0.00090 -0.00219 -0.00309 1.92627 A59 1.88183 0.00037 -0.00011 0.00146 0.00133 1.88317 A60 1.87628 0.00038 0.00025 0.00157 0.00181 1.87809 A61 1.86419 0.00072 0.00091 0.00586 0.00677 1.87096 D1 -0.97447 -0.00010 0.00044 -0.00641 -0.00592 -0.98040 D2 1.02534 0.00017 0.00084 -0.00099 -0.00013 1.02521 D3 3.05255 0.00006 0.00017 -0.00173 -0.00154 3.05101 D4 1.13475 -0.00022 0.00023 -0.00780 -0.00756 1.12719 D5 3.13456 0.00005 0.00063 -0.00238 -0.00176 3.13280 D6 -1.12142 -0.00007 -0.00004 -0.00312 -0.00317 -1.12459 D7 -3.09339 -0.00015 -0.00034 -0.00658 -0.00689 -3.10028 D8 -1.09358 0.00012 0.00005 -0.00116 -0.00109 -1.09467 D9 0.93363 0.00000 -0.00061 -0.00190 -0.00251 0.93113 D10 0.99297 -0.00034 -0.00016 -0.01589 -0.01606 0.97691 D11 3.12535 -0.00028 -0.00011 -0.01587 -0.01598 3.10937 D12 -1.10521 -0.00015 0.00038 -0.01697 -0.01658 -1.12179 D13 -1.12924 -0.00009 0.00009 -0.01408 -0.01398 -1.14322 D14 1.00314 -0.00003 0.00014 -0.01405 -0.01391 0.98923 D15 3.05576 0.00009 0.00063 -0.01516 -0.01450 3.04126 D16 3.13353 -0.00021 0.00002 -0.01533 -0.01532 3.11821 D17 -1.01727 -0.00015 0.00007 -0.01530 -0.01525 -1.03252 D18 1.03535 -0.00002 0.00055 -0.01641 -0.01584 1.01951 D19 0.96355 -0.00003 -0.00029 0.01167 0.01139 0.97494 D20 -1.15248 0.00014 0.00013 0.01557 0.01570 -1.13678 D21 3.07684 0.00014 0.00065 0.01446 0.01510 3.09194 D22 -1.03846 -0.00021 -0.00053 0.00688 0.00636 -1.03209 D23 3.12870 -0.00004 -0.00011 0.01077 0.01068 3.13938 D24 1.07483 -0.00004 0.00041 0.00967 0.01008 1.08491 D25 -3.06550 -0.00005 0.00001 0.00757 0.00759 -3.05791 D26 1.10165 0.00011 0.00043 0.01147 0.01191 1.11356 D27 -0.95222 0.00012 0.00095 0.01036 0.01131 -0.94091 D28 -3.12685 0.00008 0.00071 0.03775 0.03846 -3.08839 D29 1.04126 0.00006 0.00068 0.03879 0.03947 1.08073 D30 -1.07008 0.00001 0.00069 0.03830 0.03898 -1.03110 D31 0.95023 0.00021 0.00031 0.04277 0.04309 0.99332 D32 -1.16485 0.00020 0.00028 0.04381 0.04410 -1.12075 D33 3.00700 0.00015 0.00028 0.04332 0.04361 3.05061 D34 -1.08723 0.00012 0.00038 0.03996 0.04034 -1.04689 D35 3.08088 0.00011 0.00035 0.04100 0.04135 3.12223 D36 0.96953 0.00006 0.00035 0.04051 0.04086 1.01040 D37 -0.97161 0.00035 0.00004 0.00468 0.00475 -0.96686 D38 1.14190 -0.00034 0.00036 -0.00559 -0.00523 1.13667 D39 -3.10841 -0.00005 -0.00001 -0.00304 -0.00304 -3.11144 D40 1.15299 0.00026 -0.00036 0.00094 0.00060 1.15358 D41 -3.01669 -0.00044 -0.00005 -0.00932 -0.00939 -3.02608 D42 -0.98381 -0.00015 -0.00042 -0.00678 -0.00719 -0.99100 D43 -3.10912 0.00037 -0.00020 0.00294 0.00276 -3.10636 D44 -0.99561 -0.00033 0.00012 -0.00733 -0.00722 -1.00283 D45 1.03727 -0.00004 -0.00025 -0.00478 -0.00503 1.03224 D46 0.93864 -0.00050 0.00003 -0.02415 -0.02415 0.91449 D47 -1.14026 -0.00031 0.00183 -0.02830 -0.02647 -1.16673 D48 3.02835 0.00012 -0.00179 -0.01219 -0.01400 3.01435 D49 -1.18137 -0.00061 -0.00052 -0.02286 -0.02339 -1.20476 D50 3.02291 -0.00041 0.00128 -0.02701 -0.02570 2.99720 D51 0.90834 0.00002 -0.00235 -0.01090 -0.01324 0.89510 D52 3.08061 -0.00025 0.00012 -0.01752 -0.01742 3.06319 D53 1.00171 -0.00006 0.00192 -0.02167 -0.01974 0.98197 D54 -1.11286 0.00037 -0.00171 -0.00556 -0.00727 -1.12013 D55 -0.94608 0.00030 0.00007 0.02834 0.02846 -0.91762 D56 -3.08925 0.00028 -0.00031 0.02833 0.02806 -3.06119 D57 1.16836 0.00020 0.00029 0.02894 0.02924 1.19760 D58 1.17953 0.00019 0.00050 0.02971 0.03023 1.20976 D59 -0.96364 0.00017 0.00012 0.02970 0.02983 -0.93381 D60 -2.98922 0.00009 0.00073 0.03030 0.03101 -2.95821 D61 -3.03921 -0.00009 0.00162 0.01926 0.02090 -3.01832 D62 1.10080 -0.00011 0.00124 0.01924 0.02050 1.12130 D63 -0.92478 -0.00019 0.00184 0.01985 0.02168 -0.90310 D64 -1.15093 0.00059 -0.00039 0.02716 0.02666 -1.12427 D65 3.02487 0.00017 0.00041 0.01554 0.01601 3.04088 D66 0.96386 0.00018 0.00141 0.01669 0.01816 0.98202 D67 -1.21020 0.00031 0.00035 0.01943 0.01978 -1.19042 D68 0.90803 0.00014 0.00009 0.01614 0.01623 0.92426 D69 2.99293 0.00003 -0.00027 0.01446 0.01419 3.00712 D70 0.94667 0.00005 0.00010 0.01599 0.01608 0.96276 D71 3.06490 -0.00013 -0.00016 0.01270 0.01253 3.07743 D72 -1.13338 -0.00023 -0.00052 0.01102 0.01050 -1.12289 D73 2.99189 0.00022 0.00115 0.01785 0.01900 3.01089 D74 -1.17307 0.00005 0.00089 0.01456 0.01545 -1.15762 D75 0.91183 -0.00006 0.00053 0.01288 0.01341 0.92525 D76 3.10872 -0.00005 -0.00003 0.00583 0.00580 3.11452 D77 -1.09359 0.00007 0.00009 0.00823 0.00831 -1.08528 D78 1.02645 -0.00008 0.00006 0.00524 0.00530 1.03175 D79 0.97862 0.00001 0.00053 0.00732 0.00785 0.98647 D80 3.05950 0.00013 0.00064 0.00972 0.01036 3.06985 D81 -1.10365 -0.00002 0.00062 0.00672 0.00735 -1.09630 D82 -1.05280 -0.00000 -0.00066 0.00644 0.00578 -1.04703 D83 1.02808 0.00013 -0.00055 0.00883 0.00828 1.03636 D84 -3.13507 -0.00002 -0.00057 0.00584 0.00527 -3.12980 D85 -0.95272 -0.00012 -0.00021 -0.01827 -0.01848 -0.97120 D86 1.16294 -0.00025 -0.00041 -0.02074 -0.02115 1.14179 D87 -3.03793 -0.00002 0.00011 -0.01664 -0.01654 -3.05447 D88 1.13303 -0.00010 -0.00097 -0.01761 -0.01858 1.11445 D89 -3.03449 -0.00023 -0.00117 -0.02008 -0.02125 -3.05574 D90 -0.95218 0.00000 -0.00064 -0.01599 -0.01664 -0.96882 D91 -3.10564 0.00010 0.00008 -0.01601 -0.01593 -3.12156 D92 -0.98998 -0.00004 -0.00012 -0.01847 -0.01859 -1.00857 D93 1.09233 0.00020 0.00040 -0.01438 -0.01398 1.07835 Item Value Threshold Converged? Maximum Force 0.002577 0.000450 NO RMS Force 0.000487 0.000300 NO Maximum Displacement 0.104437 0.001800 NO RMS Displacement 0.028672 0.001200 NO Predicted change in Energy=-1.969942D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015480 0.015292 0.011744 2 6 0 0.005289 -0.007288 1.553276 3 6 0 1.471825 -0.031318 2.028313 4 6 0 2.278766 1.145283 1.462972 5 6 0 2.225878 1.217692 -0.066313 6 6 0 0.782009 1.195647 -0.558357 7 1 0 0.775536 1.165326 -1.650588 8 1 0 0.308673 2.137763 -0.261684 9 8 0 2.895515 0.102487 -0.670806 10 1 0 3.831908 0.145068 -0.448756 11 1 0 2.707362 2.145197 -0.401968 12 1 0 1.887338 2.087572 1.862572 13 1 0 3.321381 1.081438 1.794196 14 1 0 1.945122 -0.966263 1.716718 15 1 0 1.526206 0.002908 3.117479 16 1 0 -0.422808 0.948138 1.892879 17 6 0 -0.897646 -1.115340 2.190827 18 6 0 -0.864771 -1.002527 3.727875 19 1 0 0.110741 -1.262256 4.141455 20 1 0 -1.111410 0.010760 4.057937 21 1 0 -1.595948 -1.681922 4.173062 22 6 0 -0.452975 -2.534494 1.793067 23 1 0 -1.090033 -3.278107 2.279414 24 1 0 -0.524753 -2.698240 0.716412 25 1 0 0.575994 -2.739389 2.095457 26 6 0 -2.359632 -0.912943 1.745566 27 1 0 -2.712647 0.092797 1.990731 28 1 0 -2.490750 -1.062059 0.672933 29 1 0 -3.014093 -1.625950 2.253343 30 1 0 0.409697 -0.912410 -0.377977 31 1 0 -1.039633 0.074812 -0.360438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541838 0.000000 3 C 2.506153 1.541741 0.000000 4 C 2.940494 2.550543 1.534650 0.000000 5 C 2.544709 3.009096 2.552662 1.531912 0.000000 6 C 1.534354 2.551341 2.944852 2.515669 1.525566 7 H 2.170629 3.497577 3.930787 3.457508 2.148525 8 H 2.164422 2.826193 3.361833 2.800129 2.135503 9 O 2.991215 3.648561 3.054511 2.453734 1.434401 10 H 3.877022 4.321384 3.425927 2.658455 1.968786 11 H 3.481597 3.969555 3.488558 2.159057 1.097614 12 H 3.367584 2.833057 2.165598 1.095812 2.142871 13 H 3.930451 3.498547 2.171150 1.095825 2.163374 14 H 2.777471 2.170091 1.093263 2.152749 2.833317 15 H 3.467354 2.181748 1.091059 2.146802 3.478760 16 H 2.138876 1.100653 2.137127 2.742661 3.305546 17 C 2.608630 1.565102 2.610730 3.966079 4.504901 18 C 3.945490 2.544875 3.048187 4.429977 5.373766 19 H 4.324647 2.878322 2.798773 4.203670 5.322524 20 H 4.191988 2.742384 3.285460 4.417496 5.440921 21 H 4.763926 3.497376 4.090926 5.509181 6.402064 22 C 3.141006 2.579588 3.166400 4.594793 4.971161 23 H 4.140467 3.524949 4.143405 5.619764 6.058870 24 H 2.849417 2.867492 3.580487 4.815573 4.849037 25 H 3.504279 2.843245 2.853187 4.288373 4.801444 26 C 3.059871 2.539693 3.941735 5.082409 5.371165 27 H 3.346208 2.754734 4.186481 5.128397 5.466795 28 H 2.779356 2.849168 4.312944 5.314584 5.290589 29 H 4.087802 3.496688 4.766231 6.026505 6.397218 30 H 1.092378 2.170837 2.773928 3.334159 2.816556 31 H 1.091307 2.181950 3.467682 3.934781 3.472211 6 7 8 9 10 6 C 0.000000 7 H 1.092671 0.000000 8 H 1.095283 1.758593 0.000000 9 O 2.382132 2.565914 3.316848 0.000000 10 H 3.227633 3.439003 4.052038 0.963303 0.000000 11 H 2.152461 2.500230 2.402799 2.068898 2.295061 12 H 2.806809 3.798544 2.647105 3.372682 3.591226 13 H 3.463519 4.284263 3.797220 2.686250 2.483598 14 H 3.347036 4.153354 4.028277 2.783117 3.079659 15 H 3.935509 4.964795 4.178365 4.029395 4.249059 16 H 2.742518 3.746913 2.567570 4.277718 4.922478 17 C 3.964836 4.770477 4.248847 4.905111 5.561000 18 C 5.090741 6.026447 5.211044 5.891452 6.389055 19 H 5.346038 6.315289 5.566592 5.724975 6.074347 20 H 5.128271 6.122160 5.019951 6.198779 6.690644 21 H 6.026725 6.902583 6.155043 6.842544 7.359396 22 C 4.579119 5.201602 5.160629 4.923080 5.528657 23 H 5.618893 6.218469 6.143713 6.001399 6.586846 24 H 4.300584 4.713872 5.003819 4.633215 5.331278 25 H 4.750757 5.414746 5.423485 4.594415 5.039255 26 C 4.429912 5.067775 4.522800 5.872522 6.653541 27 H 4.463939 5.155283 4.287614 6.207684 6.984628 28 H 4.162243 4.585697 4.353061 5.672182 6.533862 29 H 5.502496 6.114996 5.615307 6.816275 7.570045 30 H 2.148269 2.463811 3.054061 2.700936 3.582569 31 H 2.147981 2.479626 2.466465 3.947465 4.872848 11 12 13 14 15 11 H 0.000000 12 H 2.409129 0.000000 13 H 2.516295 1.753129 0.000000 14 H 3.840706 3.057862 2.468435 0.000000 15 H 4.286145 2.459884 2.477288 1.754114 0.000000 16 H 4.061680 2.576044 3.747861 3.050091 2.488325 17 C 5.509063 4.257057 4.773190 2.885885 2.825637 18 C 6.302691 4.538962 5.060227 3.455657 2.664631 19 H 6.244668 4.423907 4.616356 3.054818 2.157014 20 H 6.247367 4.257378 5.091219 3.972186 2.800275 21 H 7.355013 5.628564 6.121706 4.368634 3.701453 22 C 6.058499 5.181253 5.226923 2.866364 3.479890 23 H 7.142985 6.150529 6.221064 3.856606 4.279266 24 H 5.929269 5.480499 5.499121 3.178150 4.155450 25 H 5.885495 5.007336 4.714513 2.271989 3.076951 26 C 6.295915 5.201301 6.021115 4.305180 4.221453 27 H 6.270076 5.015517 6.117641 4.784506 4.386971 28 H 6.201796 5.522959 6.295449 4.558029 4.821400 29 H 7.348964 6.161735 6.904998 5.031597 4.900432 30 H 3.824762 4.025342 4.143872 2.597726 3.781880 31 H 4.281143 4.190482 4.967312 3.782482 4.322570 16 17 18 19 20 16 H 0.000000 17 C 2.138267 0.000000 18 C 2.714339 1.541533 0.000000 19 H 3.197907 2.200767 1.090931 0.000000 20 H 2.457707 2.190866 1.093856 1.766691 0.000000 21 H 3.673242 2.176671 1.092880 1.757812 1.764427 22 C 3.484192 1.539462 2.501996 2.729705 3.470085 23 H 4.296015 2.173113 2.706852 2.995448 3.739017 24 H 3.832824 2.195113 3.472746 3.767867 4.341501 25 H 3.825768 2.195050 2.785190 2.566026 3.776503 26 C 2.690095 1.541630 2.484388 3.459052 2.785380 27 H 2.446332 2.189489 2.762617 3.799118 2.616110 28 H 3.131381 2.201096 3.461218 4.340332 3.809432 29 H 3.670234 2.178067 2.680016 3.669036 3.091210 30 H 3.051474 2.889478 4.300048 4.542800 4.779471 31 H 2.494115 2.818790 4.231494 4.835096 4.419422 21 22 23 24 25 21 H 0.000000 22 C 2.774463 0.000000 23 H 2.527778 1.093314 0.000000 24 H 3.758828 1.091398 1.760329 0.000000 25 H 3.186222 1.091879 1.760597 1.764966 0.000000 26 C 2.658436 2.503402 2.736946 2.759207 3.475087 27 H 3.026420 3.471001 3.752227 3.768376 4.341360 28 H 3.665489 2.752325 3.074681 2.558149 3.773849 29 H 2.387382 2.756199 2.536200 3.115890 3.762101 30 H 5.032566 2.844080 3.861015 2.293485 3.079511 31 H 4.893693 3.433690 4.267718 3.019027 4.069570 26 27 28 29 30 26 C 0.000000 27 H 1.093727 0.000000 28 H 1.090857 1.766217 0.000000 29 H 1.092948 1.764632 1.757713 0.000000 30 H 3.489787 4.046016 3.088592 4.376679 0.000000 31 H 2.674568 2.885706 2.113308 3.690926 1.753702 31 31 H 0.000000 Stoichiometry C10H20O Framework group C1[X(C10H20O)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.389926 -1.252105 -0.004965 2 6 0 -0.406986 -0.001246 -0.426328 3 6 0 0.394386 1.253944 -0.027248 4 6 0 1.807612 1.248215 -0.625505 5 6 0 2.597669 -0.013292 -0.263338 6 6 0 1.800512 -1.267387 -0.608502 7 1 0 2.349991 -2.147493 -0.265844 8 1 0 1.733780 -1.336682 -1.699552 9 8 0 2.887368 -0.069588 1.140376 10 1 0 3.467713 0.665020 1.367316 11 1 0 3.542812 -0.021528 -0.821364 12 1 0 1.746603 1.310329 -1.717853 13 1 0 2.359401 2.136637 -0.298291 14 1 0 0.472118 1.311038 1.061753 15 1 0 -0.117113 2.160003 -0.355632 16 1 0 -0.457296 -0.009500 -1.525799 17 6 0 -1.895857 0.003448 0.056150 18 6 0 -2.619974 1.254214 -0.480099 19 1 0 -2.248776 2.174172 -0.026204 20 1 0 -2.507870 1.344745 -1.564423 21 1 0 -3.689341 1.194978 -0.262540 22 6 0 -2.014718 -0.012464 1.590934 23 1 0 -3.066777 0.019139 1.886756 24 1 0 -1.581333 -0.915294 2.024781 25 1 0 -1.522091 0.848534 2.047224 26 6 0 -2.628118 -1.229996 -0.508680 27 1 0 -2.552148 -1.270762 -1.599004 28 1 0 -2.233018 -2.165325 -0.109898 29 1 0 -3.689940 -1.192383 -0.252448 30 1 0 0.476826 -1.286593 1.083404 31 1 0 -0.129199 -2.162308 -0.309911 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9742090 0.6630120 0.6173448 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 417 symmetry adapted basis functions of A symmetry. 417 basis functions, 622 primitive gaussians, 439 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 695.3898993624 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 417 RedAO= T EigKep= 3.52D-06 NBF= 417 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 417 Initial guess from the checkpoint file: "/scratch/webmo-13362/672881/Gau-4543.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999946 0.010371 -0.000862 -0.000651 Ang= 1.19 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -468.488355866 A.U. after 9 cycles NFock= 9 Conv=0.99D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000228083 0.000279911 0.000077060 2 6 0.000335663 0.000315743 -0.000407697 3 6 0.000069083 0.000236905 -0.000030501 4 6 -0.000613289 -0.000401315 -0.000495196 5 6 -0.000197427 0.000992371 0.001241195 6 6 0.000002478 -0.000248571 0.000540307 7 1 0.000379396 -0.000062570 -0.000187853 8 1 -0.000150821 0.000296248 0.000083768 9 8 0.000652076 -0.001208371 -0.001447821 10 1 -0.000294904 -0.000165379 0.000468848 11 1 -0.000225970 0.000284103 -0.000208493 12 1 -0.000133922 0.000469949 0.000234601 13 1 0.000206031 0.000011506 -0.000114149 14 1 0.000031733 -0.000093352 -0.000262588 15 1 0.000003775 -0.000053730 0.000396970 16 1 -0.000095817 0.000022517 0.000065423 17 6 -0.000456728 -0.000432544 0.000120821 18 6 0.000183088 0.000168541 0.000076585 19 1 0.000265943 -0.000028083 0.000012863 20 1 -0.000104902 0.000258959 -0.000057548 21 1 -0.000147614 -0.000157059 0.000019352 22 6 0.000136905 -0.000208309 -0.000038888 23 1 -0.000161719 -0.000085234 0.000067249 24 1 0.000006521 0.000094506 -0.000344910 25 1 0.000092549 -0.000000771 0.000142907 26 6 -0.000144532 -0.000108116 -0.000118908 27 1 -0.000001335 0.000306500 0.000102010 28 1 0.000014041 -0.000149198 -0.000033050 29 1 -0.000009919 -0.000113776 0.000269037 30 1 0.000134633 -0.000487857 -0.000030844 31 1 -0.000003095 0.000266474 -0.000140550 ------------------------------------------------------------------- Cartesian Forces: Max 0.001447821 RMS 0.000347274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001651960 RMS 0.000207585 Search for a local minimum. Step number 3 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.87D-04 DEPred=-1.97D-04 R= 9.50D-01 TightC=F SS= 1.41D+00 RLast= 1.93D-01 DXNew= 8.4853D-01 5.7894D-01 Trust test= 9.50D-01 RLast= 1.93D-01 DXMaxT set to 5.79D-01 ITU= 1 1 0 Eigenvalues --- 0.00219 0.00230 0.00230 0.00268 0.00439 Eigenvalues --- 0.00480 0.00569 0.01427 0.01791 0.01898 Eigenvalues --- 0.03346 0.03614 0.03773 0.04238 0.04388 Eigenvalues --- 0.04552 0.04722 0.04734 0.04802 0.04950 Eigenvalues --- 0.05230 0.05254 0.05270 0.05296 0.05398 Eigenvalues --- 0.05461 0.05485 0.05489 0.05880 0.06207 Eigenvalues --- 0.06356 0.07724 0.08132 0.08187 0.08201 Eigenvalues --- 0.08319 0.08355 0.09131 0.12298 0.13335 Eigenvalues --- 0.14120 0.14389 0.15011 0.15869 0.15895 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16080 0.16121 0.18069 Eigenvalues --- 0.20583 0.25365 0.26938 0.27128 0.27558 Eigenvalues --- 0.27841 0.27888 0.28231 0.28615 0.28794 Eigenvalues --- 0.29401 0.31493 0.31879 0.31910 0.31924 Eigenvalues --- 0.31989 0.32033 0.32120 0.32165 0.32177 Eigenvalues --- 0.32183 0.32184 0.32186 0.32188 0.32258 Eigenvalues --- 0.32277 0.32308 0.32332 0.32355 0.33993 Eigenvalues --- 0.43045 0.59353 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-9.37870657D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.04823 -0.04823 Iteration 1 RMS(Cart)= 0.01231433 RMS(Int)= 0.00009143 Iteration 2 RMS(Cart)= 0.00010475 RMS(Int)= 0.00000309 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91365 0.00007 0.00011 0.00085 0.00097 2.91462 R2 2.89951 -0.00008 -0.00001 0.00023 0.00022 2.89972 R3 2.06429 0.00048 -0.00013 0.00066 0.00053 2.06483 R4 2.06227 0.00007 -0.00019 -0.00087 -0.00106 2.06122 R5 2.91347 -0.00010 0.00012 0.00016 0.00029 2.91376 R6 2.07993 0.00008 -0.00014 -0.00055 -0.00069 2.07924 R7 2.95761 0.00060 0.00049 0.00417 0.00465 2.96227 R8 2.90007 -0.00019 -0.00003 -0.00139 -0.00142 2.89865 R9 2.06597 0.00017 -0.00011 -0.00021 -0.00031 2.06565 R10 2.06180 0.00039 -0.00019 0.00016 -0.00002 2.06178 R11 2.89489 -0.00047 -0.00016 -0.00249 -0.00265 2.89224 R12 2.07078 0.00054 -0.00018 0.00066 0.00047 2.07126 R13 2.07081 0.00016 -0.00011 -0.00022 -0.00032 2.07049 R14 2.88290 -0.00046 0.00032 -0.00048 -0.00015 2.88275 R15 2.71063 0.00165 0.00028 0.00519 0.00547 2.71610 R16 2.07419 0.00020 -0.00034 -0.00098 -0.00132 2.07287 R17 2.06485 0.00019 -0.00016 -0.00038 -0.00054 2.06431 R18 2.06978 0.00034 -0.00007 0.00048 0.00041 2.07020 R19 1.82038 -0.00019 0.00019 0.00073 0.00092 1.82129 R20 2.91308 0.00008 0.00005 0.00039 0.00044 2.91351 R21 2.90916 0.00025 0.00005 0.00100 0.00104 2.91021 R22 2.91326 0.00006 0.00006 0.00037 0.00043 2.91369 R23 2.06156 0.00025 -0.00018 -0.00026 -0.00044 2.06112 R24 2.06709 0.00025 -0.00013 -0.00001 -0.00014 2.06695 R25 2.06524 0.00020 -0.00010 -0.00008 -0.00018 2.06506 R26 2.06606 0.00018 -0.00010 -0.00012 -0.00022 2.06584 R27 2.06244 0.00032 -0.00013 0.00017 0.00003 2.06248 R28 2.06335 0.00013 -0.00013 -0.00042 -0.00055 2.06280 R29 2.06685 0.00031 -0.00013 0.00015 0.00002 2.06687 R30 2.06142 0.00005 -0.00019 -0.00091 -0.00110 2.06032 R31 2.06537 0.00020 -0.00010 -0.00006 -0.00016 2.06521 A1 1.95600 -0.00003 0.00003 0.00026 0.00028 1.95628 A2 1.91666 -0.00010 -0.00007 -0.00115 -0.00122 1.91544 A3 1.93308 0.00014 0.00000 0.00083 0.00084 1.93392 A4 1.89490 0.00009 -0.00004 0.00153 0.00149 1.89639 A5 1.89557 -0.00014 0.00002 -0.00245 -0.00243 1.89315 A6 1.86494 0.00004 0.00006 0.00103 0.00109 1.86603 A7 1.89768 -0.00016 -0.00009 -0.00092 -0.00101 1.89668 A8 1.86558 -0.00002 0.00015 0.00140 0.00156 1.86714 A9 1.99311 0.00050 -0.00003 0.00370 0.00367 1.99678 A10 1.86339 0.00010 0.00021 0.00060 0.00080 1.86420 A11 1.99570 -0.00033 -0.00008 -0.00322 -0.00329 1.99240 A12 1.83846 -0.00009 -0.00012 -0.00143 -0.00156 1.83690 A13 1.95488 -0.00003 0.00000 -0.00092 -0.00092 1.95396 A14 1.91486 -0.00008 -0.00010 -0.00175 -0.00185 1.91301 A15 1.93318 0.00004 -0.00000 0.00092 0.00092 1.93410 A16 1.89973 0.00003 -0.00011 -0.00180 -0.00192 1.89781 A17 1.89387 -0.00001 0.00014 0.00234 0.00249 1.89636 A18 1.86478 0.00004 0.00007 0.00130 0.00137 1.86616 A19 1.96691 0.00013 0.00014 -0.00059 -0.00046 1.96646 A20 1.91465 0.00001 0.00021 0.00246 0.00267 1.91733 A21 1.92225 0.00001 0.00008 0.00040 0.00048 1.92273 A22 1.88710 0.00001 -0.00057 -0.00057 -0.00114 1.88597 A23 1.91489 -0.00018 0.00017 -0.00162 -0.00144 1.91345 A24 1.85432 0.00002 -0.00005 -0.00006 -0.00011 1.85420 A25 1.93261 0.00001 0.00055 0.00076 0.00130 1.93391 A26 1.94748 0.00019 -0.00013 0.00103 0.00090 1.94838 A27 1.90718 0.00002 -0.00006 0.00087 0.00082 1.90800 A28 1.86992 -0.00028 -0.00014 -0.00345 -0.00358 1.86634 A29 1.90578 -0.00006 0.00015 -0.00070 -0.00055 1.90523 A30 1.90003 0.00012 -0.00038 0.00140 0.00101 1.90104 A31 1.96405 0.00001 0.00026 0.00197 0.00222 1.96627 A32 1.92515 0.00017 -0.00007 0.00015 0.00009 1.92524 A33 1.91394 -0.00002 -0.00006 0.00077 0.00071 1.91465 A34 1.90542 -0.00032 -0.00010 -0.00438 -0.00447 1.90094 A35 1.88517 0.00010 -0.00009 0.00030 0.00022 1.88539 A36 1.86718 0.00006 0.00004 0.00115 0.00118 1.86836 A37 1.89894 -0.00028 -0.00023 -0.00244 -0.00267 1.89627 A38 1.91990 -0.00036 -0.00003 -0.00435 -0.00438 1.91552 A39 1.96141 -0.00002 -0.00016 -0.00036 -0.00053 1.96088 A40 1.91401 0.00033 0.00004 0.00307 0.00311 1.91711 A41 1.89539 0.00026 0.00006 0.00136 0.00142 1.89682 A42 1.87402 -0.00008 0.00002 -0.00083 -0.00081 1.87322 A43 1.89687 -0.00014 0.00008 0.00111 0.00119 1.89807 A44 1.96021 -0.00006 -0.00011 -0.00078 -0.00089 1.95933 A45 1.94319 -0.00017 -0.00015 -0.00181 -0.00196 1.94123 A46 1.92453 -0.00004 -0.00017 -0.00101 -0.00118 1.92335 A47 1.88365 0.00012 0.00001 0.00055 0.00056 1.88421 A48 1.87111 0.00009 0.00036 0.00242 0.00278 1.87389 A49 1.87769 0.00010 0.00008 0.00088 0.00096 1.87865 A50 1.92170 -0.00004 -0.00012 -0.00082 -0.00095 1.92076 A51 1.95433 -0.00015 -0.00016 -0.00158 -0.00174 1.95259 A52 1.95373 -0.00005 -0.00015 -0.00091 -0.00106 1.95266 A53 1.87388 0.00010 0.00024 0.00171 0.00195 1.87583 A54 1.87369 0.00004 0.00016 0.00096 0.00112 1.87481 A55 1.88287 0.00011 0.00006 0.00088 0.00094 1.88380 A56 1.94129 -0.00010 -0.00016 -0.00128 -0.00144 1.93984 A57 1.96064 0.00002 -0.00014 -0.00010 -0.00024 1.96040 A58 1.92627 -0.00023 -0.00015 -0.00249 -0.00264 1.92363 A59 1.88317 0.00011 0.00006 0.00153 0.00160 1.88476 A60 1.87809 0.00011 0.00009 0.00046 0.00055 1.87863 A61 1.87096 0.00011 0.00033 0.00209 0.00242 1.87339 D1 -0.98040 -0.00003 -0.00029 0.00163 0.00135 -0.97905 D2 1.02521 -0.00001 -0.00001 0.00260 0.00259 1.02780 D3 3.05101 0.00015 -0.00007 0.00381 0.00374 3.05475 D4 1.12719 -0.00000 -0.00036 0.00294 0.00258 1.12977 D5 3.13280 0.00002 -0.00008 0.00391 0.00382 3.13662 D6 -1.12459 0.00018 -0.00015 0.00513 0.00497 -1.11962 D7 -3.10028 0.00007 -0.00033 0.00400 0.00367 -3.09661 D8 -1.09467 0.00009 -0.00005 0.00497 0.00492 -1.08975 D9 0.93113 0.00025 -0.00012 0.00619 0.00607 0.93719 D10 0.97691 0.00010 -0.00077 -0.00551 -0.00628 0.97063 D11 3.10937 -0.00018 -0.00077 -0.00966 -0.01043 3.09894 D12 -1.12179 -0.00002 -0.00080 -0.00771 -0.00851 -1.13030 D13 -1.14322 0.00018 -0.00067 -0.00527 -0.00594 -1.14917 D14 0.98923 -0.00009 -0.00067 -0.00942 -0.01009 0.97914 D15 3.04126 0.00006 -0.00070 -0.00747 -0.00817 3.03309 D16 3.11821 0.00016 -0.00074 -0.00599 -0.00673 3.11148 D17 -1.03252 -0.00012 -0.00074 -0.01014 -0.01088 -1.04340 D18 1.01951 0.00004 -0.00076 -0.00819 -0.00895 1.01056 D19 0.97494 -0.00004 0.00055 0.00390 0.00445 0.97939 D20 -1.13678 -0.00001 0.00076 0.00799 0.00874 -1.12803 D21 3.09194 -0.00004 0.00073 0.00691 0.00764 3.09958 D22 -1.03209 0.00001 0.00031 0.00241 0.00272 -1.02938 D23 3.13938 0.00004 0.00051 0.00650 0.00701 -3.13680 D24 1.08491 0.00001 0.00049 0.00542 0.00591 1.09081 D25 -3.05791 0.00024 0.00037 0.00557 0.00594 -3.05197 D26 1.11356 0.00027 0.00057 0.00966 0.01023 1.12380 D27 -0.94091 0.00024 0.00055 0.00859 0.00913 -0.93178 D28 -3.08839 -0.00008 0.00185 -0.01223 -0.01037 -3.09876 D29 1.08073 -0.00014 0.00190 -0.01067 -0.00877 1.07196 D30 -1.03110 -0.00018 0.00188 -0.01398 -0.01211 -1.04321 D31 0.99332 -0.00000 0.00208 -0.01137 -0.00929 0.98403 D32 -1.12075 -0.00007 0.00213 -0.00982 -0.00769 -1.12844 D33 3.05061 -0.00011 0.00210 -0.01313 -0.01102 3.03958 D34 -1.04689 0.00011 0.00195 -0.00945 -0.00751 -1.05440 D35 3.12223 0.00005 0.00199 -0.00790 -0.00591 3.11632 D36 1.01040 0.00001 0.00197 -0.01121 -0.00924 1.00115 D37 -0.96686 -0.00003 0.00023 -0.00504 -0.00481 -0.97167 D38 1.13667 0.00007 -0.00025 -0.00444 -0.00469 1.13198 D39 -3.11144 0.00010 -0.00015 -0.00282 -0.00297 -3.11441 D40 1.15358 -0.00012 0.00003 -0.00907 -0.00903 1.14455 D41 -3.02608 -0.00002 -0.00045 -0.00846 -0.00892 -3.03499 D42 -0.99100 0.00001 -0.00035 -0.00685 -0.00719 -0.99820 D43 -3.10636 -0.00006 0.00013 -0.00722 -0.00709 -3.11345 D44 -1.00283 0.00004 -0.00035 -0.00662 -0.00697 -1.00980 D45 1.03224 0.00007 -0.00024 -0.00501 -0.00525 1.02699 D46 0.91449 0.00002 -0.00116 0.00047 -0.00070 0.91380 D47 -1.16673 0.00025 -0.00128 0.00363 0.00235 -1.16438 D48 3.01435 -0.00004 -0.00068 0.00064 -0.00003 3.01432 D49 -1.20476 -0.00008 -0.00113 -0.00186 -0.00298 -1.20774 D50 2.99720 0.00015 -0.00124 0.00130 0.00006 2.99727 D51 0.89510 -0.00014 -0.00064 -0.00168 -0.00232 0.89278 D52 3.06319 -0.00001 -0.00084 -0.00061 -0.00146 3.06174 D53 0.98197 0.00022 -0.00095 0.00254 0.00159 0.98356 D54 -1.12013 -0.00007 -0.00035 -0.00044 -0.00079 -1.12093 D55 -0.91762 -0.00003 0.00137 0.00424 0.00562 -0.91200 D56 -3.06119 -0.00003 0.00135 0.00585 0.00721 -3.05398 D57 1.19760 0.00002 0.00141 0.00666 0.00807 1.20567 D58 1.20976 0.00003 0.00146 0.00377 0.00523 1.21498 D59 -0.93381 0.00003 0.00144 0.00538 0.00681 -0.92699 D60 -2.95821 0.00008 0.00150 0.00618 0.00767 -2.95054 D61 -3.01832 -0.00001 0.00101 0.00314 0.00415 -3.01417 D62 1.12130 -0.00001 0.00099 0.00475 0.00574 1.12704 D63 -0.90310 0.00003 0.00105 0.00555 0.00660 -0.89650 D64 -1.12427 0.00021 0.00129 0.02212 0.02340 -1.10087 D65 3.04088 0.00027 0.00077 0.02281 0.02359 3.06447 D66 0.98202 0.00043 0.00088 0.02479 0.02567 1.00769 D67 -1.19042 0.00012 0.00095 0.01331 0.01427 -1.17615 D68 0.92426 0.00010 0.00078 0.01218 0.01297 0.93723 D69 3.00712 0.00008 0.00068 0.01145 0.01213 3.01926 D70 0.96276 0.00003 0.00078 0.01097 0.01174 0.97450 D71 3.07743 0.00001 0.00060 0.00983 0.01044 3.08787 D72 -1.12289 -0.00000 0.00051 0.00910 0.00961 -1.11328 D73 3.01089 -0.00003 0.00092 0.01255 0.01346 3.02435 D74 -1.15762 -0.00006 0.00075 0.01142 0.01216 -1.14546 D75 0.92525 -0.00007 0.00065 0.01068 0.01133 0.93657 D76 3.11452 -0.00016 0.00028 0.01738 0.01766 3.13217 D77 -1.08528 -0.00015 0.00040 0.01796 0.01836 -1.06692 D78 1.03175 -0.00015 0.00026 0.01731 0.01757 1.04932 D79 0.98647 0.00013 0.00038 0.02216 0.02254 1.00900 D80 3.06985 0.00014 0.00050 0.02274 0.02324 3.09309 D81 -1.09630 0.00013 0.00035 0.02209 0.02245 -1.07385 D82 -1.04703 0.00016 0.00028 0.02179 0.02207 -1.02496 D83 1.03636 0.00016 0.00040 0.02237 0.02277 1.05913 D84 -3.12980 0.00016 0.00025 0.02173 0.02198 -3.10782 D85 -0.97120 0.00014 -0.00089 0.02228 0.02140 -0.94980 D86 1.14179 0.00022 -0.00102 0.02327 0.02225 1.16405 D87 -3.05447 0.00021 -0.00080 0.02416 0.02336 -3.03111 D88 1.11445 -0.00015 -0.00090 0.01830 0.01741 1.13186 D89 -3.05574 -0.00007 -0.00102 0.01929 0.01827 -3.03747 D90 -0.96882 -0.00008 -0.00080 0.02018 0.01937 -0.94944 D91 -3.12156 0.00003 -0.00077 0.02005 0.01928 -3.10229 D92 -1.00857 0.00012 -0.00090 0.02103 0.02014 -0.98844 D93 1.07835 0.00011 -0.00067 0.02192 0.02124 1.09959 Item Value Threshold Converged? Maximum Force 0.001652 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 0.066571 0.001800 NO RMS Displacement 0.012307 0.001200 NO Predicted change in Energy=-4.755193D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013666 0.014541 0.005246 2 6 0 0.002050 -0.007219 1.547362 3 6 0 1.467647 -0.031053 2.025793 4 6 0 2.272780 1.148597 1.466294 5 6 0 2.227697 1.221630 -0.061806 6 6 0 0.787292 1.193424 -0.563342 7 1 0 0.793102 1.156401 -1.655083 8 1 0 0.309939 2.136809 -0.276493 9 8 0 2.903205 0.105961 -0.665791 10 1 0 3.834619 0.140062 -0.420448 11 1 0 2.706852 2.150388 -0.395040 12 1 0 1.877536 2.090693 1.863271 13 1 0 3.314170 1.087860 1.801370 14 1 0 1.942389 -0.962723 1.707247 15 1 0 1.520352 -0.004071 3.115232 16 1 0 -0.427939 0.947078 1.886567 17 6 0 -0.900253 -1.117056 2.188743 18 6 0 -0.853174 -1.003097 3.725569 19 1 0 0.129717 -1.250736 4.128338 20 1 0 -1.107856 0.008120 4.055629 21 1 0 -1.573217 -1.689991 4.177110 22 6 0 -0.458583 -2.536237 1.785635 23 1 0 -1.105392 -3.278999 2.259998 24 1 0 -0.519266 -2.689960 0.706805 25 1 0 0.565711 -2.747658 2.098188 26 6 0 -2.366568 -0.913158 1.757853 27 1 0 -2.709051 0.099172 1.990569 28 1 0 -2.511589 -1.080604 0.690320 29 1 0 -3.016935 -1.612948 2.288570 30 1 0 0.410640 -0.915167 -0.381421 31 1 0 -1.035545 0.077616 -0.370942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542350 0.000000 3 C 2.505789 1.541894 0.000000 4 C 2.940847 2.549254 1.533901 0.000000 5 C 2.546619 3.008820 2.550483 1.530509 0.000000 6 C 1.534468 2.552101 2.943781 2.515573 1.525484 7 H 2.170578 3.497917 3.926054 3.454345 2.144959 8 H 2.165206 2.831625 3.367556 2.804748 2.135752 9 O 2.994459 3.650692 3.053559 2.455669 1.437298 10 H 3.873792 4.310748 3.408215 2.648826 1.969926 11 H 3.481851 3.967889 3.486366 2.157909 1.096916 12 H 3.367390 2.831693 2.167079 1.096063 2.140983 13 H 3.930976 3.497693 2.170710 1.095654 2.160959 14 H 2.770921 2.168747 1.093096 2.150556 2.825305 15 H 3.467791 2.182537 1.091047 2.147973 3.477967 16 H 2.140238 1.100288 2.137608 2.740642 3.305138 17 C 2.614231 1.567564 2.610154 3.965256 4.507604 18 C 3.947299 2.543181 3.036498 4.416526 5.365202 19 H 4.315250 2.867764 2.774596 4.175644 5.298248 20 H 4.195581 2.742906 3.279480 4.408406 5.436156 21 H 4.768866 3.496965 4.077634 5.495253 6.394756 22 C 3.142325 2.581645 3.169224 4.597861 4.975008 23 H 4.138017 3.526871 4.150245 5.625444 6.062666 24 H 2.839392 2.859267 3.571742 4.806961 4.841189 25 H 3.513663 2.851513 2.863332 4.300486 4.814875 26 C 3.077077 2.544678 3.943489 5.085213 5.382913 27 H 3.348697 2.749150 4.178876 5.118086 5.462933 28 H 2.812168 2.864447 4.326588 5.334947 5.322294 29 H 4.108761 3.498861 4.762659 6.023567 6.408219 30 H 1.092659 2.170603 2.773734 3.337775 2.823075 31 H 1.090748 2.182588 3.467292 3.932868 3.471755 6 7 8 9 10 6 C 0.000000 7 H 1.092383 0.000000 8 H 1.095501 1.759305 0.000000 9 O 2.381210 2.556298 3.316764 0.000000 10 H 3.227412 3.436290 4.053527 0.963788 0.000000 11 H 2.151468 2.497630 2.399880 2.071604 2.305193 12 H 2.807522 3.798383 2.652938 3.374509 3.584760 13 H 3.462387 4.278732 3.800423 2.686987 2.470964 14 H 3.337484 4.137247 4.025818 2.774268 3.053483 15 H 3.937421 4.963012 4.189543 4.027471 4.228195 16 H 2.745820 3.752071 2.576578 4.280015 4.913551 17 C 3.969899 4.776091 4.257885 4.910237 5.550426 18 C 5.090245 6.027028 5.218078 5.884253 6.361735 19 H 5.330872 6.299393 5.559720 5.702327 6.029268 20 H 5.131416 6.127350 5.030779 6.195966 6.669388 21 H 6.029757 6.907668 6.166462 6.835019 7.330165 22 C 4.580423 5.200080 5.165303 4.928724 5.519145 23 H 5.617479 6.213285 6.145562 6.007250 6.578638 24 H 4.289644 4.700566 4.995213 4.627581 5.313760 25 H 4.760774 5.420371 5.437145 4.609404 5.036687 26 C 4.446624 5.090650 4.539224 5.889241 6.656499 27 H 4.465900 5.164648 4.290203 6.209164 6.973829 28 H 4.198272 4.628832 4.387197 5.706748 6.557300 29 H 5.520985 6.143133 5.631015 6.836005 7.573349 30 H 2.149679 2.461684 3.055439 2.708589 3.583108 31 H 2.145875 2.481278 2.461609 3.949872 4.870815 11 12 13 14 15 11 H 0.000000 12 H 2.406512 0.000000 13 H 2.514363 1.753118 0.000000 14 H 3.833468 3.058088 2.468914 0.000000 15 H 4.286197 2.466379 2.477162 1.754864 0.000000 16 H 4.059630 2.573638 3.745725 3.049254 2.492015 17 C 5.510293 4.255784 4.772114 2.887259 2.820717 18 C 6.292668 4.527303 5.043947 3.448250 2.646543 19 H 6.218539 4.398927 4.585254 3.038159 2.124718 20 H 6.240975 4.249248 5.079551 3.970067 2.791411 21 H 7.346568 5.617395 6.103045 4.357594 3.679685 22 C 6.061335 5.183818 5.231443 2.871717 3.477913 23 H 7.145675 6.155392 6.229954 3.867769 4.283819 24 H 5.920378 5.471446 5.492289 3.169224 4.144221 25 H 5.898434 5.018537 4.727931 2.287809 3.077821 26 C 6.305541 5.200640 6.023019 4.309539 4.216286 27 H 6.263435 5.001914 6.106758 4.779517 4.377600 28 H 6.232932 5.540520 6.314756 4.570115 4.826559 29 H 7.357051 6.152536 6.900335 5.035437 4.884551 30 H 3.830196 4.028105 4.148154 2.590570 3.779966 31 H 4.278141 4.186912 4.965839 3.777468 4.323505 16 17 18 19 20 16 H 0.000000 17 C 2.138934 0.000000 18 C 2.714026 1.541765 0.000000 19 H 3.188559 2.200168 1.090699 0.000000 20 H 2.459423 2.189608 1.093783 1.766803 0.000000 21 H 3.675920 2.175946 1.092783 1.759349 1.764908 22 C 3.484912 1.540014 2.503910 2.736214 3.471049 23 H 4.296292 2.172823 2.718684 3.021595 3.745591 24 H 3.824687 2.194384 3.474182 3.768214 4.340587 25 H 3.831866 2.194564 2.775806 2.559760 3.771832 26 C 2.689857 1.541856 2.484020 3.458988 2.777207 27 H 2.435824 2.188660 2.769386 3.801436 2.614687 28 H 3.143899 2.200683 3.459636 4.338826 3.805403 29 H 3.663093 2.176286 2.668098 3.662972 3.065117 30 H 3.052039 2.892221 4.297945 4.530944 4.779718 31 H 2.494293 2.827991 4.240590 4.833827 4.427707 21 22 23 24 25 21 H 0.000000 22 C 2.770865 0.000000 23 H 2.533599 1.093196 0.000000 24 H 3.762149 1.091416 1.761511 0.000000 25 H 3.164741 1.091589 1.760991 1.765348 0.000000 26 C 2.661893 2.505107 2.727621 2.770244 3.475554 27 H 3.045026 3.471597 3.749181 3.771269 4.340517 28 H 3.661912 2.744707 3.045360 2.561181 3.772391 29 H 2.378411 2.765967 2.535851 3.146472 3.762867 30 H 5.031525 2.842455 3.855276 2.280099 3.087156 31 H 4.909003 3.437433 4.265395 3.014559 4.079559 26 27 28 29 30 26 C 0.000000 27 H 1.093739 0.000000 28 H 1.090274 1.766780 0.000000 29 H 1.092861 1.764923 1.758741 0.000000 30 H 3.505621 4.048172 3.116957 4.400457 0.000000 31 H 2.699079 2.894447 2.155565 3.722489 1.754189 31 31 H 0.000000 Stoichiometry C10H20O Framework group C1[X(C10H20O)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.392559 -1.256504 -0.005177 2 6 0 -0.406430 -0.006112 -0.425864 3 6 0 0.393752 1.249212 -0.024231 4 6 0 1.804276 1.247300 -0.626951 5 6 0 2.598153 -0.010538 -0.266314 6 6 0 1.804433 -1.268187 -0.606064 7 1 0 2.358402 -2.142029 -0.255608 8 1 0 1.740864 -1.344509 -1.697053 9 8 0 2.890968 -0.067380 1.139693 10 1 0 3.452436 0.681934 1.368095 11 1 0 3.541155 -0.017596 -0.826603 12 1 0 1.742309 1.308333 -1.719557 13 1 0 2.355400 2.136459 -0.301195 14 1 0 0.477230 1.298192 1.064572 15 1 0 -0.121307 2.156186 -0.344382 16 1 0 -0.457960 -0.012481 -1.524927 17 6 0 -1.897844 0.002238 0.056704 18 6 0 -2.609504 1.263572 -0.472082 19 1 0 -2.221063 2.177171 -0.020335 20 1 0 -2.503603 1.352461 -1.557092 21 1 0 -3.677697 1.216737 -0.246373 22 6 0 -2.016778 -0.024159 1.591892 23 1 0 -3.069367 -0.007764 1.886620 24 1 0 -1.570811 -0.924144 2.018893 25 1 0 -1.535062 0.840529 2.052142 26 6 0 -2.641077 -1.219802 -0.519092 27 1 0 -2.547609 -1.261359 -1.608037 28 1 0 -2.268196 -2.160409 -0.112996 29 1 0 -3.705885 -1.161268 -0.280132 30 1 0 0.475833 -1.292306 1.083717 31 1 0 -0.122056 -2.167213 -0.314227 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9742023 0.6623399 0.6168521 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 417 symmetry adapted basis functions of A symmetry. 417 basis functions, 622 primitive gaussians, 439 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 695.2335993986 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 417 RedAO= T EigKep= 3.53D-06 NBF= 417 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 417 Initial guess from the checkpoint file: "/scratch/webmo-13362/672881/Gau-4543.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 -0.001451 0.000048 0.000358 Ang= -0.17 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -468.488385483 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000344801 0.000073992 0.000638946 2 6 -0.000019922 -0.000462618 -0.000051631 3 6 -0.000151886 0.000326440 -0.000302868 4 6 -0.000247168 -0.000179537 -0.000319611 5 6 -0.000441105 -0.000570501 0.000255833 6 6 0.000237797 -0.000028844 0.000589823 7 1 0.000010370 0.000030294 -0.000377132 8 1 -0.000148305 0.000130560 0.000035534 9 8 0.000717513 0.000191640 -0.000377720 10 1 -0.000584415 -0.000259034 0.000204119 11 1 0.000156455 0.000424618 -0.000410980 12 1 -0.000155666 0.000237422 0.000335830 13 1 0.000347198 0.000035614 0.000096206 14 1 0.000110386 -0.000317274 -0.000058312 15 1 0.000149067 0.000128004 0.000137270 16 1 -0.000096018 0.000232169 0.000036786 17 6 0.000397990 0.000174903 -0.000055112 18 6 -0.000111995 -0.000037718 -0.000375072 19 1 0.000052204 -0.000229518 0.000244513 20 1 -0.000107705 0.000257942 0.000101885 21 1 -0.000086286 -0.000157637 0.000229899 22 6 -0.000191720 0.000515683 0.000084289 23 1 -0.000101119 -0.000237539 0.000044243 24 1 -0.000076463 -0.000119999 -0.000230801 25 1 0.000291234 -0.000095674 0.000105125 26 6 0.000681800 0.000161904 0.000181064 27 1 -0.000134443 0.000224235 0.000033083 28 1 -0.000051738 -0.000067945 -0.000585217 29 1 -0.000202436 -0.000152156 -0.000010026 30 1 0.000082685 -0.000190404 -0.000071659 31 1 -0.000671109 -0.000039025 -0.000128306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000717513 RMS 0.000277044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000676776 RMS 0.000190872 Search for a local minimum. Step number 4 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.96D-05 DEPred=-4.76D-05 R= 6.23D-01 TightC=F SS= 1.41D+00 RLast= 1.18D-01 DXNew= 9.7365D-01 3.5412D-01 Trust test= 6.23D-01 RLast= 1.18D-01 DXMaxT set to 5.79D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00170 0.00230 0.00235 0.00330 0.00467 Eigenvalues --- 0.00480 0.00566 0.01085 0.01801 0.01899 Eigenvalues --- 0.03342 0.03601 0.03766 0.04371 0.04542 Eigenvalues --- 0.04679 0.04716 0.04755 0.04870 0.04975 Eigenvalues --- 0.05231 0.05266 0.05303 0.05325 0.05404 Eigenvalues --- 0.05494 0.05500 0.05520 0.05874 0.06183 Eigenvalues --- 0.06469 0.07894 0.08157 0.08181 0.08279 Eigenvalues --- 0.08342 0.08375 0.09441 0.12250 0.13249 Eigenvalues --- 0.14358 0.14797 0.15590 0.15873 0.15948 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16038 0.16087 0.16771 0.19399 Eigenvalues --- 0.20661 0.26281 0.26944 0.27522 0.27634 Eigenvalues --- 0.27863 0.28086 0.28348 0.28568 0.28794 Eigenvalues --- 0.29600 0.31747 0.31868 0.31910 0.31939 Eigenvalues --- 0.31981 0.32059 0.32127 0.32177 0.32183 Eigenvalues --- 0.32184 0.32186 0.32188 0.32223 0.32266 Eigenvalues --- 0.32277 0.32307 0.32342 0.32498 0.34341 Eigenvalues --- 0.41557 0.59410 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-6.20945775D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.97822 0.34847 -0.32668 Iteration 1 RMS(Cart)= 0.01453465 RMS(Int)= 0.00005607 Iteration 2 RMS(Cart)= 0.00008721 RMS(Int)= 0.00001104 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91462 -0.00050 0.00075 -0.00121 -0.00045 2.91417 R2 2.89972 0.00000 -0.00010 -0.00002 -0.00013 2.89959 R3 2.06483 0.00022 -0.00089 0.00155 0.00066 2.06548 R4 2.06122 0.00067 -0.00126 0.00212 0.00086 2.06208 R5 2.91376 0.00002 0.00083 -0.00055 0.00029 2.91405 R6 2.07924 0.00025 -0.00095 0.00124 0.00029 2.07954 R7 2.96227 -0.00047 0.00319 -0.00253 0.00065 2.96292 R8 2.89865 -0.00007 -0.00015 -0.00014 -0.00028 2.89837 R9 2.06565 0.00034 -0.00073 0.00132 0.00059 2.06624 R10 2.06178 0.00015 -0.00126 0.00164 0.00038 2.06216 R11 2.89224 0.00014 -0.00103 0.00043 -0.00061 2.89163 R12 2.07126 0.00038 -0.00126 0.00210 0.00084 2.07210 R13 2.07049 0.00036 -0.00071 0.00134 0.00063 2.07111 R14 2.88275 -0.00025 0.00220 -0.00250 -0.00030 2.88244 R15 2.71610 0.00019 0.00177 -0.00016 0.00161 2.71771 R16 2.07287 0.00055 -0.00226 0.00279 0.00053 2.07340 R17 2.06431 0.00038 -0.00107 0.00167 0.00060 2.06491 R18 2.07020 0.00018 -0.00049 0.00108 0.00059 2.07079 R19 1.82129 -0.00052 0.00126 -0.00157 -0.00031 1.82098 R20 2.91351 0.00018 0.00034 0.00019 0.00053 2.91404 R21 2.91021 -0.00009 0.00030 -0.00008 0.00021 2.91042 R22 2.91369 -0.00015 0.00040 -0.00044 -0.00004 2.91365 R23 2.06112 0.00019 -0.00122 0.00153 0.00031 2.06143 R24 2.06695 0.00030 -0.00085 0.00141 0.00057 2.06752 R25 2.06506 0.00025 -0.00069 0.00120 0.00051 2.06557 R26 2.06584 0.00024 -0.00067 0.00115 0.00048 2.06632 R27 2.06248 0.00025 -0.00091 0.00146 0.00055 2.06303 R28 2.06280 0.00032 -0.00087 0.00135 0.00049 2.06329 R29 2.06687 0.00026 -0.00088 0.00143 0.00055 2.06742 R30 2.06032 0.00059 -0.00128 0.00199 0.00071 2.06102 R31 2.06521 0.00021 -0.00068 0.00113 0.00046 2.06566 A1 1.95628 0.00000 0.00018 -0.00017 -0.00003 1.95626 A2 1.91544 -0.00001 -0.00047 0.00020 -0.00026 1.91518 A3 1.93392 -0.00008 -0.00000 -0.00025 -0.00024 1.93368 A4 1.89639 0.00008 -0.00028 0.00082 0.00054 1.89693 A5 1.89315 0.00001 0.00019 -0.00052 -0.00031 1.89284 A6 1.86603 -0.00000 0.00040 -0.00006 0.00033 1.86636 A7 1.89668 0.00004 -0.00056 0.00044 -0.00013 1.89654 A8 1.86714 0.00007 0.00100 -0.00134 -0.00034 1.86680 A9 1.99678 -0.00068 -0.00029 -0.00113 -0.00142 1.99536 A10 1.86420 -0.00009 0.00140 -0.00051 0.00088 1.86508 A11 1.99240 0.00063 -0.00049 0.00189 0.00141 1.99381 A12 1.83690 0.00003 -0.00079 0.00044 -0.00035 1.83655 A13 1.95396 -0.00003 0.00005 -0.00039 -0.00037 1.95358 A14 1.91301 -0.00003 -0.00064 0.00006 -0.00058 1.91243 A15 1.93410 0.00012 -0.00004 0.00085 0.00083 1.93493 A16 1.89781 0.00000 -0.00072 0.00045 -0.00026 1.89756 A17 1.89636 -0.00007 0.00089 -0.00097 -0.00007 1.89629 A18 1.86616 -0.00000 0.00048 -0.00000 0.00047 1.86663 A19 1.96646 -0.00008 0.00097 -0.00083 0.00009 1.96655 A20 1.91733 -0.00010 0.00137 -0.00123 0.00015 1.91748 A21 1.92273 0.00006 0.00054 -0.00028 0.00026 1.92299 A22 1.88597 0.00020 -0.00382 0.00404 0.00022 1.88619 A23 1.91345 -0.00004 0.00117 -0.00164 -0.00045 1.91299 A24 1.85420 -0.00004 -0.00036 0.00007 -0.00030 1.85391 A25 1.93391 -0.00007 0.00370 -0.00349 0.00016 1.93407 A26 1.94838 0.00003 -0.00089 0.00109 0.00021 1.94859 A27 1.90800 0.00009 -0.00040 0.00124 0.00085 1.90885 A28 1.86634 0.00006 -0.00084 0.00009 -0.00073 1.86561 A29 1.90523 -0.00005 0.00102 -0.00125 -0.00023 1.90500 A30 1.90104 -0.00005 -0.00262 0.00232 -0.00030 1.90073 A31 1.96627 0.00007 0.00173 -0.00176 -0.00009 1.96618 A32 1.92524 -0.00001 -0.00046 0.00055 0.00011 1.92535 A33 1.91465 -0.00005 -0.00039 0.00063 0.00025 1.91491 A34 1.90094 -0.00003 -0.00059 -0.00073 -0.00130 1.89964 A35 1.88539 0.00002 -0.00059 0.00129 0.00072 1.88611 A36 1.86836 -0.00000 0.00023 0.00012 0.00033 1.86869 A37 1.89627 0.00002 -0.00151 0.00057 -0.00094 1.89533 A38 1.91552 0.00039 -0.00010 0.00123 0.00113 1.91665 A39 1.96088 0.00007 -0.00108 0.00102 -0.00007 1.96081 A40 1.91711 -0.00050 0.00018 -0.00205 -0.00187 1.91524 A41 1.89682 -0.00020 0.00040 0.00052 0.00091 1.89773 A42 1.87322 0.00010 0.00013 0.00005 0.00018 1.87340 A43 1.89807 0.00013 0.00054 -0.00080 -0.00026 1.89781 A44 1.95933 0.00021 -0.00073 0.00112 0.00039 1.95971 A45 1.94123 -0.00003 -0.00094 0.00040 -0.00054 1.94068 A46 1.92335 0.00012 -0.00110 0.00099 -0.00011 1.92324 A47 1.88421 -0.00002 0.00005 0.00043 0.00048 1.88468 A48 1.87389 -0.00024 0.00238 -0.00256 -0.00018 1.87371 A49 1.87865 -0.00007 0.00055 -0.00056 -0.00002 1.87863 A50 1.92076 0.00011 -0.00082 0.00085 0.00003 1.92079 A51 1.95259 0.00006 -0.00104 0.00067 -0.00036 1.95223 A52 1.95266 0.00001 -0.00100 0.00073 -0.00028 1.95239 A53 1.87583 -0.00011 0.00161 -0.00146 0.00014 1.87597 A54 1.87481 -0.00007 0.00108 -0.00095 0.00013 1.87494 A55 1.88380 -0.00001 0.00039 -0.00001 0.00038 1.88418 A56 1.93984 0.00007 -0.00107 0.00087 -0.00020 1.93965 A57 1.96040 -0.00009 -0.00091 0.00041 -0.00050 1.95990 A58 1.92363 0.00016 -0.00095 0.00081 -0.00015 1.92348 A59 1.88476 -0.00002 0.00040 -0.00013 0.00027 1.88503 A60 1.87863 -0.00007 0.00058 -0.00038 0.00019 1.87882 A61 1.87339 -0.00006 0.00216 -0.00172 0.00044 1.87382 D1 -0.97905 0.00001 -0.00196 0.00152 -0.00043 -0.97947 D2 1.02780 -0.00004 -0.00010 0.00045 0.00036 1.02816 D3 3.05475 -0.00033 -0.00058 -0.00052 -0.00109 3.05366 D4 1.12977 0.00011 -0.00253 0.00258 0.00006 1.12983 D5 3.13662 0.00006 -0.00066 0.00151 0.00084 3.13746 D6 -1.11962 -0.00024 -0.00114 0.00054 -0.00060 -1.12022 D7 -3.09661 0.00005 -0.00233 0.00247 0.00015 -3.09645 D8 -1.08975 0.00000 -0.00046 0.00140 0.00094 -1.08881 D9 0.93719 -0.00030 -0.00095 0.00044 -0.00051 0.93668 D10 0.97063 0.00004 -0.00511 0.00511 -0.00000 0.97063 D11 3.09894 0.00004 -0.00499 0.00333 -0.00167 3.09727 D12 -1.13030 0.00000 -0.00523 0.00419 -0.00104 -1.13134 D13 -1.14917 -0.00000 -0.00444 0.00441 -0.00003 -1.14919 D14 0.97914 0.00000 -0.00432 0.00264 -0.00169 0.97745 D15 3.03309 -0.00004 -0.00456 0.00349 -0.00106 3.03203 D16 3.11148 -0.00005 -0.00486 0.00432 -0.00054 3.11094 D17 -1.04340 -0.00004 -0.00474 0.00255 -0.00220 -1.04560 D18 1.01056 -0.00008 -0.00498 0.00340 -0.00157 1.00898 D19 0.97939 0.00007 0.00362 -0.00319 0.00044 0.97982 D20 -1.12803 0.00011 0.00494 -0.00354 0.00140 -1.12664 D21 3.09958 0.00005 0.00477 -0.00409 0.00067 3.10025 D22 -1.02938 0.00002 0.00202 -0.00158 0.00044 -1.02893 D23 -3.13680 0.00005 0.00334 -0.00194 0.00140 -3.13540 D24 1.09081 -0.00000 0.00316 -0.00248 0.00068 1.09149 D25 -3.05197 -0.00031 0.00235 -0.00283 -0.00048 -3.05245 D26 1.12380 -0.00027 0.00367 -0.00319 0.00048 1.12428 D27 -0.93178 -0.00033 0.00350 -0.00374 -0.00024 -0.93202 D28 -3.09876 0.00021 0.01279 0.00973 0.02252 -3.07625 D29 1.07196 0.00014 0.01309 0.00754 0.02062 1.09258 D30 -1.04321 0.00027 0.01300 0.00930 0.02230 -1.02091 D31 0.98403 0.00019 0.01428 0.00843 0.02272 1.00674 D32 -1.12844 0.00012 0.01457 0.00624 0.02082 -1.10762 D33 3.03958 0.00025 0.01449 0.00801 0.02250 3.06208 D34 -1.05440 -0.00005 0.01334 0.00777 0.02112 -1.03328 D35 3.11632 -0.00012 0.01364 0.00558 0.01922 3.13554 D36 1.00115 0.00001 0.01355 0.00735 0.02090 1.02205 D37 -0.97167 -0.00002 0.00166 -0.00192 -0.00025 -0.97192 D38 1.13198 0.00011 -0.00161 0.00181 0.00020 1.13218 D39 -3.11441 0.00004 -0.00093 0.00100 0.00008 -3.11433 D40 1.14455 -0.00007 0.00039 -0.00179 -0.00139 1.14316 D41 -3.03499 0.00006 -0.00287 0.00194 -0.00094 -3.03593 D42 -0.99820 -0.00001 -0.00219 0.00114 -0.00105 -0.99925 D43 -3.11345 -0.00011 0.00106 -0.00207 -0.00101 -3.11445 D44 -1.00980 0.00002 -0.00221 0.00166 -0.00056 -1.01036 D45 1.02699 -0.00005 -0.00153 0.00085 -0.00067 1.02632 D46 0.91380 0.00004 -0.00787 0.00796 0.00008 0.91388 D47 -1.16438 -0.00001 -0.00870 0.00946 0.00076 -1.16362 D48 3.01432 -0.00002 -0.00457 0.00502 0.00044 3.01476 D49 -1.20774 0.00008 -0.00757 0.00725 -0.00032 -1.20806 D50 2.99727 0.00004 -0.00840 0.00875 0.00036 2.99762 D51 0.89278 0.00003 -0.00427 0.00431 0.00004 0.89282 D52 3.06174 0.00004 -0.00566 0.00581 0.00015 3.06188 D53 0.98356 -0.00001 -0.00648 0.00731 0.00083 0.98439 D54 -1.12093 -0.00002 -0.00236 0.00287 0.00051 -1.12042 D55 -0.91200 -0.00002 0.00917 -0.00896 0.00023 -0.91177 D56 -3.05398 -0.00003 0.00901 -0.00795 0.00108 -3.05289 D57 1.20567 -0.00002 0.00938 -0.00839 0.00099 1.20666 D58 1.21498 0.00001 0.00976 -0.00965 0.00012 1.21510 D59 -0.92699 0.00000 0.00960 -0.00863 0.00097 -0.92603 D60 -2.95054 0.00001 0.00996 -0.00908 0.00087 -2.94966 D61 -3.01417 -0.00004 0.00674 -0.00751 -0.00077 -3.01494 D62 1.12704 -0.00006 0.00657 -0.00650 0.00008 1.12712 D63 -0.89650 -0.00005 0.00694 -0.00694 -0.00001 -0.89651 D64 -1.10087 0.00020 0.00820 0.00611 0.01429 -1.08658 D65 3.06447 0.00024 0.00472 0.00970 0.01444 3.07891 D66 1.00769 0.00029 0.00537 0.00990 0.01527 1.02296 D67 -1.17615 -0.00027 0.00615 -0.00853 -0.00238 -1.17852 D68 0.93723 -0.00017 0.00502 -0.00690 -0.00188 0.93535 D69 3.01926 -0.00019 0.00437 -0.00670 -0.00233 3.01693 D70 0.97450 -0.00005 0.00500 -0.00614 -0.00115 0.97335 D71 3.08787 0.00005 0.00387 -0.00452 -0.00065 3.08722 D72 -1.11328 0.00003 0.00322 -0.00432 -0.00110 -1.11438 D73 3.02435 0.00006 0.00591 -0.00678 -0.00087 3.02348 D74 -1.14546 0.00016 0.00478 -0.00516 -0.00038 -1.14583 D75 0.93657 0.00014 0.00413 -0.00496 -0.00082 0.93575 D76 3.13217 0.00030 0.00151 0.00459 0.00610 3.13828 D77 -1.06692 0.00027 0.00232 0.00376 0.00607 -1.06085 D78 1.04932 0.00030 0.00135 0.00475 0.00610 1.05542 D79 1.00900 -0.00011 0.00207 0.00202 0.00410 1.01310 D80 3.09309 -0.00014 0.00288 0.00119 0.00406 3.09716 D81 -1.07385 -0.00010 0.00191 0.00218 0.00409 -1.06976 D82 -1.02496 -0.00019 0.00141 0.00211 0.00352 -1.02145 D83 1.05913 -0.00023 0.00221 0.00128 0.00348 1.06261 D84 -3.10782 -0.00019 0.00124 0.00227 0.00351 -3.10431 D85 -0.94980 -0.00012 -0.00650 0.00648 -0.00002 -0.94982 D86 1.16405 -0.00016 -0.00739 0.00723 -0.00016 1.16389 D87 -3.03111 -0.00019 -0.00591 0.00588 -0.00004 -3.03114 D88 1.13186 0.00013 -0.00645 0.00684 0.00039 1.13225 D89 -3.03747 0.00009 -0.00734 0.00759 0.00025 -3.03722 D90 -0.94944 0.00006 -0.00586 0.00624 0.00038 -0.94907 D91 -3.10229 0.00002 -0.00562 0.00706 0.00144 -3.10085 D92 -0.98844 -0.00001 -0.00651 0.00781 0.00130 -0.98714 D93 1.09959 -0.00004 -0.00503 0.00645 0.00142 1.10102 Item Value Threshold Converged? Maximum Force 0.000677 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.054759 0.001800 NO RMS Displacement 0.014544 0.001200 NO Predicted change in Energy=-2.826428D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020318 0.023679 0.010708 2 6 0 0.005888 -0.007171 1.552288 3 6 0 1.474837 -0.039537 2.020321 4 6 0 2.279994 1.140632 1.462360 5 6 0 2.224560 1.223155 -0.064594 6 6 0 0.780845 1.203033 -0.556421 7 1 0 0.780542 1.171555 -1.648669 8 1 0 0.308258 2.146761 -0.261722 9 8 0 2.891484 0.107846 -0.680694 10 1 0 3.821888 0.129966 -0.430837 11 1 0 2.704920 2.152105 -0.396481 12 1 0 1.891019 2.082075 1.868208 13 1 0 3.323941 1.074382 1.789423 14 1 0 1.943653 -0.970980 1.691433 15 1 0 1.536164 -0.019854 3.109667 16 1 0 -0.418854 0.946700 1.899705 17 6 0 -0.897919 -1.117513 2.191518 18 6 0 -0.867770 -0.995421 3.728425 19 1 0 0.111239 -1.238694 4.143568 20 1 0 -1.128877 0.017231 4.049946 21 1 0 -1.591326 -1.681825 4.175722 22 6 0 -0.447314 -2.537029 1.799194 23 1 0 -1.099273 -3.279990 2.266729 24 1 0 -0.492443 -2.693940 0.719766 25 1 0 0.573158 -2.744887 2.127165 26 6 0 -2.360022 -0.920482 1.743533 27 1 0 -2.707937 0.092407 1.966953 28 1 0 -2.492367 -1.094361 0.675000 29 1 0 -3.014074 -1.619494 2.271236 30 1 0 0.397772 -0.905816 -0.384142 31 1 0 -1.045004 0.093137 -0.357966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542111 0.000000 3 C 2.505600 1.542048 0.000000 4 C 2.940462 2.548940 1.533753 0.000000 5 C 2.546349 3.008407 2.550166 1.530186 0.000000 6 C 1.534397 2.551823 2.943671 2.515316 1.525324 7 H 2.170836 3.497943 3.925592 3.453666 2.144095 8 H 2.165562 2.832222 3.368757 2.805797 2.136381 9 O 2.993946 3.650492 3.053538 2.456266 1.438151 10 H 3.868954 4.302724 3.397875 2.642550 1.969936 11 H 3.481799 3.967990 3.486737 2.158456 1.097198 12 H 3.367568 2.831690 2.167391 1.096508 2.141195 13 H 3.930887 3.497923 2.171017 1.095985 2.160590 14 H 2.769723 2.168691 1.093409 2.150466 2.824317 15 H 3.468153 2.183423 1.091249 2.147937 3.477771 16 H 2.139885 1.100443 2.138522 2.740924 3.304926 17 C 2.613127 1.567910 2.611763 3.966109 4.507620 18 C 3.946918 2.544699 3.052726 4.427888 5.373228 19 H 4.323358 2.870972 2.793842 4.189698 5.313704 20 H 4.188603 2.743463 3.301807 4.424708 5.443275 21 H 4.766986 3.498281 4.091970 5.505971 6.401576 22 C 3.152497 2.581964 3.159277 4.590954 4.975098 23 H 4.143429 3.527485 4.145756 5.622131 6.063105 24 H 2.848002 2.856599 3.550703 4.789759 4.831248 25 H 3.535047 2.854359 2.853657 4.295638 4.824551 26 C 3.060774 2.543275 3.944467 5.084978 5.374281 27 H 3.324893 2.747127 4.185194 5.121801 5.453008 28 H 2.793264 2.862323 4.319866 5.328279 5.307286 29 H 4.095434 3.498092 4.765453 6.024926 6.401566 30 H 1.093007 2.170459 2.773436 3.337705 2.823434 31 H 1.091204 2.182545 3.467484 3.932740 3.471751 6 7 8 9 10 6 C 0.000000 7 H 1.092702 0.000000 8 H 1.095814 1.760028 0.000000 9 O 2.381108 2.554315 3.317494 0.000000 10 H 3.227256 3.437704 4.054831 0.963623 0.000000 11 H 2.151368 2.496534 2.400453 2.072336 2.310378 12 H 2.807850 3.798766 2.654414 3.375708 3.581143 13 H 3.462206 4.277709 3.801517 2.687506 2.463620 14 H 3.336360 4.135162 4.026119 2.772947 3.040374 15 H 3.937786 4.963082 4.191448 4.027411 4.216888 16 H 2.745457 3.752341 2.576937 4.280242 4.907379 17 C 3.969174 4.775363 4.257785 4.910262 5.541617 18 C 5.090288 6.027093 5.213216 5.898264 6.368582 19 H 5.338567 6.309301 5.559380 5.728563 6.047092 20 H 5.125601 6.119850 5.019038 6.208903 6.678338 21 H 6.028497 6.905872 6.160958 6.847137 7.335247 22 C 4.587523 5.210469 5.172636 4.928771 5.505632 23 H 5.621611 6.219349 6.150108 6.007568 6.566771 24 H 4.293753 4.708719 5.003682 4.611101 5.283160 25 H 4.778163 5.444121 5.450245 4.625667 5.036109 26 C 4.434428 5.074130 4.533073 5.874747 6.636817 27 H 4.446628 5.138751 4.276072 6.193850 6.956250 28 H 4.184296 4.609311 4.384726 5.680586 6.526229 29 H 5.510328 6.128191 5.624806 6.824457 7.555937 30 H 2.150271 2.461912 3.056342 2.708145 3.577651 31 H 2.145921 2.482240 2.461291 3.949722 4.867576 11 12 13 14 15 11 H 0.000000 12 H 2.407521 0.000000 13 H 2.514528 1.753545 0.000000 14 H 3.833089 3.058621 2.469474 0.000000 15 H 4.286779 2.466829 2.477205 1.755585 0.000000 16 H 4.059980 2.574021 3.746596 3.049969 2.494059 17 C 5.510770 4.256766 4.773906 2.888959 2.823582 18 C 6.299673 4.532362 5.061053 3.471892 2.667113 19 H 6.231914 4.401407 4.605841 3.072846 2.141246 20 H 6.247112 4.259500 5.104422 3.997448 2.826296 21 H 7.352673 5.623014 6.119718 4.378706 3.698624 22 C 6.061811 5.177710 5.221566 2.860218 3.462326 23 H 7.146484 6.152431 6.225206 3.862886 4.276045 24 H 5.912131 5.459865 5.468931 3.138039 4.120390 25 H 5.907092 5.010327 4.718865 2.283608 3.052621 26 C 6.298737 5.205981 6.024037 4.304287 4.225840 27 H 6.255173 5.011878 6.113864 4.779538 4.396679 28 H 6.220885 5.543245 6.306728 4.552651 4.828171 29 H 7.351773 6.158245 6.903590 5.033468 4.895558 30 H 3.830661 4.028691 4.148256 2.588823 3.779890 31 H 4.278173 4.187117 4.966064 3.776830 4.324312 16 17 18 19 20 16 H 0.000000 17 C 2.139072 0.000000 18 C 2.705101 1.542044 0.000000 19 H 3.176770 2.200814 1.090864 0.000000 20 H 2.447771 2.189690 1.094082 1.767484 0.000000 21 H 3.669344 2.176311 1.093050 1.759581 1.765353 22 C 3.485295 1.540127 2.505049 2.737470 3.471982 23 H 4.296810 2.173133 2.722022 3.025682 3.748654 24 H 3.827784 2.194445 3.475323 3.768898 4.341152 25 H 3.829313 2.194665 2.775056 2.558880 3.771380 26 C 2.697942 1.541836 2.484397 3.459561 2.777511 27 H 2.444225 2.188721 2.769903 3.802267 2.614946 28 H 3.156784 2.200597 3.460131 4.339419 3.805917 29 H 3.668590 2.176340 2.668237 3.663089 3.065395 30 H 3.051991 2.890961 4.303816 4.548963 4.779520 31 H 2.493533 2.826159 4.232607 4.834716 4.409363 21 22 23 24 25 21 H 0.000000 22 C 2.772728 0.000000 23 H 2.537814 1.093449 0.000000 24 H 3.765043 1.091707 1.762042 0.000000 25 H 3.164123 1.091848 1.761488 1.766034 0.000000 26 C 2.661970 2.504951 2.725895 2.771481 3.475511 27 H 3.045222 3.471670 3.748429 3.771951 4.340678 28 H 3.662245 2.743601 3.041592 2.561318 3.772328 29 H 2.378059 2.766397 2.534508 3.149622 3.762380 30 H 5.034984 2.853417 3.860695 2.282211 3.117628 31 H 4.899315 3.453744 4.274337 3.038853 4.104717 26 27 28 29 30 26 C 0.000000 27 H 1.094031 0.000000 28 H 1.090647 1.767493 0.000000 29 H 1.093102 1.765478 1.759520 0.000000 30 H 3.483195 4.021134 3.083867 4.381902 0.000000 31 H 2.678245 2.858425 2.138231 3.704463 1.755048 31 31 H 0.000000 Stoichiometry C10H20O Framework group C1[X(C10H20O)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.391553 -1.254791 -0.004765 2 6 0 -0.406168 -0.003997 -0.425791 3 6 0 0.395262 1.250731 -0.024195 4 6 0 1.805419 1.247137 -0.627388 5 6 0 2.598027 -0.011132 -0.266829 6 6 0 1.803229 -1.268087 -0.605904 7 1 0 2.357266 -2.141627 -0.253813 8 1 0 1.739647 -1.345909 -1.697101 9 8 0 2.890820 -0.068691 1.140025 10 1 0 3.442140 0.687338 1.370322 11 1 0 3.541463 -0.019856 -0.826916 12 1 0 1.743256 1.308401 -1.720417 13 1 0 2.358126 2.135812 -0.301881 14 1 0 0.479530 1.298524 1.064913 15 1 0 -0.118618 2.158850 -0.343680 16 1 0 -0.458045 -0.011320 -1.524985 17 6 0 -1.897935 0.003336 0.056828 18 6 0 -2.620561 1.247731 -0.497420 19 1 0 -2.241373 2.173868 -0.063287 20 1 0 -2.514058 1.315666 -1.584185 21 1 0 -3.688825 1.195367 -0.271965 22 6 0 -2.016589 0.005459 1.592376 23 1 0 -3.069548 0.013992 1.887051 24 1 0 -1.558830 -0.880527 2.036570 25 1 0 -1.545936 0.885459 2.035340 26 6 0 -2.629693 -1.236648 -0.494740 27 1 0 -2.534643 -1.299198 -1.582838 28 1 0 -2.248280 -2.165542 -0.069076 29 1 0 -3.695424 -1.182641 -0.257729 30 1 0 0.474452 -1.290220 1.084518 31 1 0 -0.124130 -2.165357 -0.314063 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9737027 0.6624033 0.6169385 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 417 symmetry adapted basis functions of A symmetry. 417 basis functions, 622 primitive gaussians, 439 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 695.2126254889 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 417 RedAO= T EigKep= 3.54D-06 NBF= 417 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 417 Initial guess from the checkpoint file: "/scratch/webmo-13362/672881/Gau-4543.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.004417 0.000044 -0.000568 Ang= 0.51 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -468.488413955 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000186610 0.000040213 0.000342689 2 6 -0.000146726 -0.000512955 0.000095077 3 6 -0.000282999 0.000082573 -0.000254299 4 6 -0.000020898 0.000110766 -0.000101509 5 6 -0.000324967 -0.000701732 -0.000076802 6 6 0.000276767 -0.000020382 0.000307752 7 1 -0.000107637 0.000071611 -0.000191418 8 1 -0.000033706 -0.000049300 -0.000010871 9 8 0.000370501 0.000572609 -0.000099524 10 1 -0.000358412 -0.000259372 0.000168856 11 1 0.000141345 0.000261073 -0.000284239 12 1 -0.000049141 0.000002392 0.000208237 13 1 0.000167978 0.000035130 0.000101983 14 1 0.000013717 -0.000109083 0.000055738 15 1 0.000035890 -0.000001157 0.000161463 16 1 -0.000025197 0.000159170 0.000015743 17 6 0.000363955 0.000293947 -0.000241682 18 6 -0.000047946 0.000075535 -0.000498672 19 1 0.000096840 -0.000111330 0.000175483 20 1 -0.000047243 0.000046605 0.000063755 21 1 0.000062461 -0.000072615 0.000177208 22 6 -0.000150133 0.000478236 0.000130780 23 1 -0.000001753 -0.000133042 -0.000036351 24 1 -0.000029864 -0.000117689 -0.000066099 25 1 0.000089001 -0.000103616 0.000042923 26 6 0.000429843 0.000049451 0.000252584 27 1 -0.000119486 0.000063177 -0.000036607 28 1 -0.000117750 -0.000092745 -0.000200761 29 1 -0.000135336 -0.000025267 -0.000076499 30 1 -0.000011264 -0.000013631 -0.000069533 31 1 -0.000224450 -0.000018572 -0.000055406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000701732 RMS 0.000203654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000606922 RMS 0.000096930 Search for a local minimum. Step number 5 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.85D-05 DEPred=-2.83D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 7.12D-02 DXNew= 9.7365D-01 2.1369D-01 Trust test= 1.01D+00 RLast= 7.12D-02 DXMaxT set to 5.79D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00150 0.00231 0.00239 0.00364 0.00467 Eigenvalues --- 0.00481 0.00565 0.00882 0.01803 0.01894 Eigenvalues --- 0.03352 0.03665 0.03795 0.04376 0.04538 Eigenvalues --- 0.04694 0.04745 0.04831 0.04962 0.05033 Eigenvalues --- 0.05267 0.05270 0.05306 0.05353 0.05413 Eigenvalues --- 0.05501 0.05512 0.05523 0.05907 0.06280 Eigenvalues --- 0.06488 0.07889 0.08162 0.08244 0.08318 Eigenvalues --- 0.08379 0.08392 0.09511 0.12272 0.13612 Eigenvalues --- 0.14392 0.14998 0.15842 0.15890 0.15990 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16068 0.16322 0.16893 0.20614 Eigenvalues --- 0.20654 0.26944 0.27293 0.27494 0.27621 Eigenvalues --- 0.27936 0.28205 0.28436 0.28737 0.28805 Eigenvalues --- 0.29584 0.31173 0.31876 0.31898 0.31911 Eigenvalues --- 0.31998 0.32060 0.32115 0.32176 0.32182 Eigenvalues --- 0.32184 0.32186 0.32187 0.32245 0.32270 Eigenvalues --- 0.32290 0.32307 0.32351 0.32951 0.33647 Eigenvalues --- 0.43846 0.59082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-2.64019591D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.79729 -0.43639 -0.30655 -0.05435 Iteration 1 RMS(Cart)= 0.01168984 RMS(Int)= 0.00006899 Iteration 2 RMS(Cart)= 0.00008019 RMS(Int)= 0.00000256 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91417 -0.00022 0.00012 -0.00082 -0.00070 2.91347 R2 2.89959 -0.00000 -0.00004 -0.00006 -0.00010 2.89949 R3 2.06548 0.00003 0.00057 -0.00012 0.00045 2.06594 R4 2.06208 0.00023 0.00009 0.00071 0.00080 2.06288 R5 2.91405 -0.00020 0.00047 -0.00088 -0.00040 2.91365 R6 2.07954 0.00015 -0.00018 0.00062 0.00045 2.07998 R7 2.96292 -0.00061 0.00275 -0.00358 -0.00083 2.96209 R8 2.89837 0.00004 -0.00076 0.00056 -0.00020 2.89818 R9 2.06624 0.00008 0.00023 0.00020 0.00043 2.06668 R10 2.06216 0.00016 0.00009 0.00059 0.00068 2.06284 R11 2.89163 0.00020 -0.00162 0.00137 -0.00026 2.89138 R12 2.07210 0.00010 0.00063 0.00002 0.00065 2.07275 R13 2.07111 0.00019 0.00026 0.00062 0.00088 2.07200 R14 2.88244 -0.00013 0.00007 -0.00037 -0.00030 2.88214 R15 2.71771 -0.00026 0.00358 -0.00221 0.00137 2.71908 R16 2.07340 0.00037 -0.00043 0.00142 0.00099 2.07439 R17 2.06491 0.00019 0.00010 0.00067 0.00077 2.06568 R18 2.07079 -0.00003 0.00054 -0.00032 0.00022 2.07101 R19 1.82098 -0.00031 0.00029 -0.00072 -0.00042 1.82056 R20 2.91404 -0.00008 0.00064 -0.00063 0.00001 2.91405 R21 2.91042 -0.00016 0.00060 -0.00092 -0.00032 2.91010 R22 2.91365 -0.00004 0.00019 -0.00012 0.00008 2.91372 R23 2.06143 0.00018 -0.00011 0.00072 0.00060 2.06204 R24 2.06752 0.00008 0.00026 0.00015 0.00041 2.06793 R25 2.06557 0.00008 0.00022 0.00021 0.00043 2.06599 R26 2.06632 0.00008 0.00019 0.00023 0.00041 2.06673 R27 2.06303 0.00008 0.00030 0.00018 0.00048 2.06350 R28 2.06329 0.00012 0.00005 0.00039 0.00044 2.06373 R29 2.06742 0.00009 0.00030 0.00021 0.00051 2.06793 R30 2.06102 0.00022 -0.00005 0.00076 0.00071 2.06173 R31 2.06566 0.00006 0.00019 0.00016 0.00036 2.06602 A1 1.95626 0.00001 0.00011 -0.00030 -0.00020 1.95606 A2 1.91518 0.00005 -0.00074 0.00114 0.00041 1.91559 A3 1.93368 -0.00004 0.00011 -0.00044 -0.00033 1.93336 A4 1.89693 -0.00003 0.00093 -0.00043 0.00050 1.89743 A5 1.89284 0.00003 -0.00110 0.00060 -0.00049 1.89235 A6 1.86636 -0.00002 0.00073 -0.00060 0.00013 1.86648 A7 1.89654 0.00007 -0.00057 0.00083 0.00026 1.89681 A8 1.86680 -0.00003 0.00046 -0.00075 -0.00029 1.86651 A9 1.99536 -0.00005 0.00016 0.00010 0.00026 1.99562 A10 1.86508 -0.00002 0.00123 -0.00069 0.00053 1.86561 A11 1.99381 -0.00002 -0.00016 -0.00034 -0.00049 1.99332 A12 1.83655 0.00004 -0.00098 0.00072 -0.00026 1.83629 A13 1.95358 -0.00002 -0.00062 0.00044 -0.00020 1.95339 A14 1.91243 -0.00002 -0.00124 0.00058 -0.00066 1.91177 A15 1.93493 0.00003 0.00099 -0.00056 0.00043 1.93537 A16 1.89756 0.00006 -0.00102 0.00123 0.00020 1.89776 A17 1.89629 -0.00003 0.00099 -0.00071 0.00029 1.89657 A18 1.86663 -0.00003 0.00096 -0.00102 -0.00006 1.86657 A19 1.96655 -0.00005 0.00006 -0.00036 -0.00030 1.96624 A20 1.91748 -0.00010 0.00132 -0.00185 -0.00052 1.91696 A21 1.92299 0.00003 0.00047 0.00003 0.00051 1.92350 A22 1.88619 0.00014 -0.00087 0.00168 0.00081 1.88700 A23 1.91299 0.00003 -0.00069 0.00102 0.00033 1.91332 A24 1.85391 -0.00003 -0.00034 -0.00051 -0.00085 1.85306 A25 1.93407 -0.00007 0.00122 -0.00057 0.00063 1.93470 A26 1.94859 0.00000 0.00035 -0.00019 0.00016 1.94875 A27 1.90885 0.00005 0.00091 0.00026 0.00116 1.91001 A28 1.86561 0.00009 -0.00203 0.00163 -0.00039 1.86522 A29 1.90500 -0.00001 -0.00021 0.00021 -0.00001 1.90499 A30 1.90073 -0.00007 -0.00031 -0.00133 -0.00164 1.89909 A31 1.96618 0.00002 0.00102 -0.00048 0.00053 1.96671 A32 1.92535 -0.00003 0.00004 0.00022 0.00027 1.92562 A33 1.91491 -0.00003 0.00040 -0.00106 -0.00066 1.91424 A34 1.89964 0.00006 -0.00277 0.00259 -0.00017 1.89947 A35 1.88611 0.00001 0.00056 -0.00026 0.00030 1.88641 A36 1.86869 -0.00003 0.00073 -0.00103 -0.00030 1.86839 A37 1.89533 0.00012 -0.00198 0.00154 -0.00043 1.89490 A38 1.91665 -0.00004 -0.00072 -0.00043 -0.00115 1.91550 A39 1.96081 0.00008 -0.00043 0.00061 0.00018 1.96099 A40 1.91524 -0.00005 -0.00033 0.00018 -0.00014 1.91510 A41 1.89773 -0.00005 0.00131 -0.00099 0.00032 1.89805 A42 1.87340 0.00010 -0.00012 0.00106 0.00093 1.87434 A43 1.89781 -0.00004 0.00032 -0.00041 -0.00009 1.89771 A44 1.95971 0.00010 -0.00014 0.00057 0.00043 1.96014 A45 1.94068 0.00002 -0.00131 0.00087 -0.00044 1.94024 A46 1.92324 0.00018 -0.00070 0.00148 0.00077 1.92402 A47 1.88468 -0.00004 0.00059 -0.00032 0.00027 1.88495 A48 1.87371 -0.00019 0.00127 -0.00225 -0.00099 1.87273 A49 1.87863 -0.00008 0.00043 -0.00052 -0.00009 1.87854 A50 1.92079 0.00011 -0.00046 0.00076 0.00031 1.92109 A51 1.95223 0.00009 -0.00110 0.00110 0.00001 1.95224 A52 1.95239 0.00007 -0.00077 0.00088 0.00011 1.95249 A53 1.87597 -0.00013 0.00109 -0.00155 -0.00046 1.87552 A54 1.87494 -0.00010 0.00069 -0.00104 -0.00035 1.87459 A55 1.88418 -0.00006 0.00071 -0.00036 0.00035 1.88452 A56 1.93965 0.00012 -0.00086 0.00146 0.00059 1.94024 A57 1.95990 0.00004 -0.00064 0.00039 -0.00024 1.95966 A58 1.92348 0.00015 -0.00124 0.00148 0.00023 1.92371 A59 1.88503 -0.00008 0.00086 -0.00079 0.00007 1.88511 A60 1.87882 -0.00011 0.00045 -0.00061 -0.00017 1.87866 A61 1.87382 -0.00014 0.00159 -0.00212 -0.00053 1.87329 D1 -0.97947 -0.00000 -0.00017 0.00012 -0.00005 -0.97952 D2 1.02816 -0.00000 0.00122 -0.00066 0.00055 1.02872 D3 3.05366 0.00000 0.00040 -0.00022 0.00018 3.05385 D4 1.12983 0.00000 0.00057 0.00017 0.00073 1.13056 D5 3.13746 0.00000 0.00196 -0.00062 0.00134 3.13880 D6 -1.12022 0.00001 0.00114 -0.00017 0.00097 -1.11925 D7 -3.09645 -0.00001 0.00107 -0.00013 0.00095 -3.09551 D8 -1.08881 -0.00001 0.00246 -0.00091 0.00155 -1.08727 D9 0.93668 -0.00001 0.00165 -0.00047 0.00118 0.93787 D10 0.97063 0.00001 -0.00314 0.00175 -0.00139 0.96923 D11 3.09727 0.00008 -0.00596 0.00491 -0.00105 3.09622 D12 -1.13134 0.00000 -0.00480 0.00313 -0.00167 -1.13300 D13 -1.14919 -0.00004 -0.00292 0.00080 -0.00212 -1.15131 D14 0.97745 0.00003 -0.00574 0.00396 -0.00178 0.97567 D15 3.03203 -0.00005 -0.00458 0.00218 -0.00240 3.02964 D16 3.11094 -0.00002 -0.00369 0.00141 -0.00228 3.10867 D17 -1.04560 0.00005 -0.00651 0.00457 -0.00194 -1.04754 D18 1.00898 -0.00003 -0.00535 0.00280 -0.00255 1.00643 D19 0.97982 0.00003 0.00257 -0.00145 0.00113 0.98095 D20 -1.12664 -0.00002 0.00512 -0.00367 0.00145 -1.12519 D21 3.10025 0.00001 0.00411 -0.00245 0.00167 3.10192 D22 -1.02893 0.00004 0.00168 -0.00062 0.00106 -1.02788 D23 -3.13540 -0.00001 0.00423 -0.00285 0.00138 -3.13402 D24 1.09149 0.00001 0.00322 -0.00162 0.00160 1.09309 D25 -3.05245 0.00001 0.00218 -0.00087 0.00131 -3.05114 D26 1.12428 -0.00004 0.00473 -0.00310 0.00163 1.12591 D27 -0.93202 -0.00001 0.00372 -0.00187 0.00185 -0.93017 D28 -3.07625 0.00001 0.01630 -0.00058 0.01572 -3.06053 D29 1.09258 0.00004 0.01542 0.00057 0.01599 1.10856 D30 -1.02091 0.00007 0.01553 0.00056 0.01609 -1.00482 D31 1.00674 -0.00003 0.01710 -0.00155 0.01555 1.02229 D32 -1.10762 -0.00000 0.01622 -0.00040 0.01582 -1.09180 D33 3.06208 0.00003 0.01633 -0.00041 0.01592 3.07800 D34 -1.03328 -0.00003 0.01632 -0.00099 0.01533 -1.01795 D35 3.13554 0.00000 0.01544 0.00017 0.01560 -3.13205 D36 1.02205 0.00004 0.01555 0.00015 0.01570 1.03775 D37 -0.97192 -0.00001 -0.00168 0.00144 -0.00024 -0.97216 D38 1.13218 0.00006 -0.00182 0.00204 0.00022 1.13240 D39 -3.11433 -0.00002 -0.00117 0.00035 -0.00082 -3.11515 D40 1.14316 0.00000 -0.00433 0.00327 -0.00106 1.14210 D41 -3.03593 0.00007 -0.00448 0.00388 -0.00060 -3.03653 D42 -0.99925 -0.00002 -0.00383 0.00219 -0.00164 -1.00089 D43 -3.11445 -0.00002 -0.00321 0.00235 -0.00086 -3.11531 D44 -1.01036 0.00006 -0.00335 0.00296 -0.00040 -1.01075 D45 1.02632 -0.00003 -0.00270 0.00126 -0.00144 1.02488 D46 0.91388 0.00001 -0.00150 0.00061 -0.00089 0.91298 D47 -1.16362 -0.00006 0.00002 -0.00094 -0.00093 -1.16454 D48 3.01476 -0.00001 -0.00042 0.00067 0.00025 3.01501 D49 -1.20806 0.00008 -0.00260 0.00200 -0.00060 -1.20867 D50 2.99762 0.00001 -0.00109 0.00045 -0.00063 2.99699 D51 0.89282 0.00006 -0.00153 0.00207 0.00054 0.89336 D52 3.06188 0.00003 -0.00136 0.00114 -0.00021 3.06167 D53 0.98439 -0.00004 0.00016 -0.00040 -0.00024 0.98414 D54 -1.12042 0.00001 -0.00028 0.00121 0.00093 -1.11949 D55 -0.91177 -0.00001 0.00376 -0.00227 0.00149 -0.91027 D56 -3.05289 -0.00002 0.00499 -0.00408 0.00091 -3.05198 D57 1.20666 -0.00003 0.00529 -0.00409 0.00120 1.20786 D58 1.21510 0.00002 0.00362 -0.00181 0.00181 1.21691 D59 -0.92603 -0.00000 0.00485 -0.00362 0.00124 -0.92479 D60 -2.94966 -0.00000 0.00515 -0.00363 0.00152 -2.94814 D61 -3.01494 -0.00002 0.00202 -0.00237 -0.00035 -3.01528 D62 1.12712 -0.00004 0.00325 -0.00418 -0.00092 1.12620 D63 -0.89651 -0.00004 0.00355 -0.00419 -0.00064 -0.89715 D64 -1.08658 0.00019 0.02129 0.00812 0.02940 -1.05717 D65 3.07891 0.00021 0.02090 0.00788 0.02879 3.10769 D66 1.02296 0.00021 0.02243 0.00744 0.02987 1.05283 D67 -1.17852 -0.00004 0.00433 0.00523 0.00956 -1.16897 D68 0.93535 -0.00001 0.00406 0.00583 0.00989 0.94523 D69 3.01693 0.00001 0.00330 0.00670 0.01000 3.02693 D70 0.97335 0.00000 0.00420 0.00506 0.00925 0.98260 D71 3.08722 0.00003 0.00393 0.00566 0.00959 3.09681 D72 -1.11438 0.00006 0.00316 0.00653 0.00969 -1.10469 D73 3.02348 -0.00002 0.00520 0.00463 0.00982 3.03331 D74 -1.14583 0.00001 0.00493 0.00523 0.01016 -1.13568 D75 0.93575 0.00004 0.00416 0.00610 0.01026 0.94602 D76 3.13828 0.00001 0.01155 -0.00325 0.00831 -3.13660 D77 -1.06085 -0.00002 0.01192 -0.00397 0.00794 -1.05291 D78 1.05542 0.00002 0.01149 -0.00302 0.00847 1.06389 D79 1.01310 0.00004 0.01183 -0.00241 0.00942 1.02252 D80 3.09716 0.00001 0.01219 -0.00314 0.00905 3.10621 D81 -1.06976 0.00005 0.01176 -0.00218 0.00958 -1.06018 D82 -1.02145 -0.00003 0.01108 -0.00290 0.00818 -1.01327 D83 1.06261 -0.00006 0.01144 -0.00363 0.00781 1.07042 D84 -3.10431 -0.00002 0.01102 -0.00268 0.00834 -3.09597 D85 -0.94982 0.00004 0.00670 0.00179 0.00849 -0.94134 D86 1.16389 0.00005 0.00675 0.00208 0.00884 1.17272 D87 -3.03114 -0.00000 0.00750 0.00066 0.00816 -3.02298 D88 1.13225 0.00002 0.00559 0.00199 0.00758 1.13983 D89 -3.03722 0.00003 0.00564 0.00229 0.00793 -3.02930 D90 -0.94907 -0.00002 0.00639 0.00087 0.00725 -0.94181 D91 -3.10085 -0.00001 0.00724 0.00118 0.00842 -3.09243 D92 -0.98714 0.00001 0.00729 0.00148 0.00877 -0.97837 D93 1.10102 -0.00005 0.00804 0.00006 0.00809 1.10911 Item Value Threshold Converged? Maximum Force 0.000607 0.000450 NO RMS Force 0.000097 0.000300 YES Maximum Displacement 0.045606 0.001800 NO RMS Displacement 0.011701 0.001200 NO Predicted change in Energy=-1.326098D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026052 0.031646 0.013020 2 6 0 0.007739 -0.007314 1.553899 3 6 0 1.478555 -0.047457 2.014705 4 6 0 2.284702 1.133546 1.460237 5 6 0 2.222184 1.225167 -0.065789 6 6 0 0.776561 1.211103 -0.551690 7 1 0 0.771869 1.185123 -1.644480 8 1 0 0.307304 2.154630 -0.250666 9 8 0 2.884058 0.111624 -0.692130 10 1 0 3.809734 0.115259 -0.425209 11 1 0 2.703990 2.154600 -0.395951 12 1 0 1.900309 2.073649 1.874403 13 1 0 3.330376 1.062869 1.782385 14 1 0 1.942279 -0.978608 1.677121 15 1 0 1.545553 -0.035372 3.104189 16 1 0 -0.412483 0.946312 1.908167 17 6 0 -0.896292 -1.117461 2.192068 18 6 0 -0.874585 -0.987669 3.728491 19 1 0 0.105624 -1.216697 4.149698 20 1 0 -1.150178 0.023403 4.043571 21 1 0 -1.591144 -1.681101 4.176765 22 6 0 -0.439145 -2.537153 1.808714 23 1 0 -1.096811 -3.280209 2.268552 24 1 0 -0.469587 -2.696284 0.728842 25 1 0 0.577031 -2.743702 2.151299 26 6 0 -2.356165 -0.926784 1.734033 27 1 0 -2.706427 0.088676 1.942957 28 1 0 -2.482668 -1.114316 0.666719 29 1 0 -3.012889 -1.619886 2.266583 30 1 0 0.385984 -0.897659 -0.389235 31 1 0 -1.052761 0.107739 -0.349925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541741 0.000000 3 C 2.505363 1.541835 0.000000 4 C 2.940783 2.548509 1.533648 0.000000 5 C 2.546619 3.007684 2.549708 1.530051 0.000000 6 C 1.534342 2.551301 2.943324 2.515622 1.525163 7 H 2.171289 3.497918 3.925340 3.454068 2.144127 8 H 2.165114 2.831995 3.369410 2.807116 2.136550 9 O 2.995392 3.651302 3.054129 2.456875 1.438874 10 H 3.861644 4.288014 3.378469 2.630121 1.970125 11 H 3.482431 3.968068 3.487408 2.159580 1.097721 12 H 3.368292 2.831069 2.167176 1.096853 2.141932 13 H 3.931880 3.498202 2.171644 1.096453 2.161059 14 H 2.768424 2.168188 1.093638 2.150694 2.823597 15 H 3.468394 2.183817 1.091608 2.148323 3.477865 16 H 2.139515 1.100679 2.138914 2.740530 3.303896 17 C 2.612664 1.567469 2.610798 3.965014 4.506741 18 C 3.945090 2.543313 3.059139 4.430082 5.374307 19 H 4.322939 2.865373 2.794684 4.183925 5.311577 20 H 4.184384 2.745939 3.321379 4.438968 5.450128 21 H 4.766527 3.498201 4.094673 5.506718 6.402118 22 C 3.161311 2.581612 3.149379 4.584191 4.975086 23 H 4.147569 3.527407 4.140970 5.618650 6.063273 24 H 2.854948 2.852914 3.530579 4.773746 4.822328 25 H 3.555067 2.858111 2.846250 4.292640 4.834659 26 C 3.051213 2.542816 3.944246 5.085034 5.369500 27 H 3.303380 2.743588 4.187811 5.122123 5.442231 28 H 2.788460 2.866124 4.318164 5.330138 5.305221 29 H 4.089901 3.497498 4.765400 6.024620 6.398458 30 H 1.093248 2.170611 2.774074 3.339381 2.825356 31 H 1.091628 2.182302 3.467438 3.932890 3.471980 6 7 8 9 10 6 C 0.000000 7 H 1.093109 0.000000 8 H 1.095929 1.760251 0.000000 9 O 2.381202 2.553568 3.317895 0.000000 10 H 3.227539 3.443814 4.056663 0.963398 0.000000 11 H 2.151609 2.496358 2.401086 2.072173 2.320008 12 H 2.809399 3.800710 2.657093 3.377040 3.573432 13 H 3.462925 4.278353 3.803183 2.688362 2.449738 14 H 3.334866 4.133354 4.025752 2.772887 3.017238 15 H 3.938337 4.963673 4.193378 4.028057 4.195933 16 H 2.744966 3.752469 2.576565 4.280821 4.895141 17 C 3.968483 4.775328 4.257015 4.911242 5.524167 18 C 5.087321 6.025002 5.206207 5.905738 6.357084 19 H 5.333613 6.307545 5.547046 5.738243 6.035256 20 H 5.122439 6.115372 5.010674 6.221713 6.676763 21 H 6.027368 6.905502 6.157847 6.851820 7.319464 22 C 4.593351 5.219812 5.177939 4.930914 5.484402 23 H 5.624515 6.224385 6.152680 6.009782 6.546734 24 H 4.296548 4.715845 5.009427 4.598961 5.248733 25 H 4.794419 5.466403 5.462220 4.643312 5.026173 26 C 4.428213 5.065481 4.530807 5.867239 6.615625 27 H 4.428805 5.115706 4.261774 6.180432 6.933201 28 H 4.185053 4.606633 4.394490 5.670198 6.503728 29 H 5.506096 6.122816 5.622027 6.821003 7.536886 30 H 2.150772 2.462219 3.056445 2.711230 3.570625 31 H 2.145820 2.483124 2.459551 3.951666 4.863084 11 12 13 14 15 11 H 0.000000 12 H 2.409765 0.000000 13 H 2.515826 1.753635 0.000000 14 H 3.833383 3.058914 2.470935 0.000000 15 H 4.288233 2.467022 2.477679 1.756021 0.000000 16 H 4.059720 2.573137 3.746785 3.050180 2.495611 17 C 5.510559 4.255006 4.773511 2.888241 2.822320 18 C 6.300086 4.528724 5.066926 3.484670 2.674638 19 H 6.227366 4.384545 4.604305 3.089276 2.135887 20 H 6.253477 4.267817 5.125311 4.020871 2.855321 21 H 7.353265 5.620432 6.122400 4.384837 3.701041 22 C 6.062375 5.170769 5.212498 2.849133 3.446184 23 H 7.147224 6.148323 6.220825 3.857878 4.267240 24 H 5.904899 5.448026 5.448019 3.109139 4.096769 25 H 5.916570 5.003459 4.712429 2.281295 3.030030 26 C 6.295787 5.209594 6.024766 4.299133 4.230289 27 H 6.245891 5.016655 6.117011 4.777052 4.409442 28 H 6.222258 5.552666 6.306847 4.540868 4.830314 29 H 7.349730 6.159181 6.904247 5.031142 4.898127 30 H 3.832686 4.030621 4.150789 2.588133 3.780496 31 H 4.278427 4.187250 4.966982 3.776152 4.324652 16 17 18 19 20 16 H 0.000000 17 C 2.138651 0.000000 18 C 2.695811 1.542048 0.000000 19 H 3.157768 2.201363 1.091182 0.000000 20 H 2.440472 2.189542 1.094301 1.768092 0.000000 21 H 3.665934 2.177046 1.093276 1.759382 1.765652 22 C 3.484986 1.539957 2.505205 2.742368 3.472262 23 H 4.296703 2.173369 2.727003 3.040171 3.750652 24 H 3.829174 2.194491 3.475814 3.771247 4.341352 25 H 3.828114 2.194768 2.770988 2.558822 3.771050 26 C 2.704942 1.541877 2.485287 3.461199 2.773306 27 H 2.449271 2.189386 2.775301 3.805435 2.615101 28 H 3.173806 2.200747 3.460696 4.340608 3.804348 29 H 3.670959 2.176686 2.666311 3.665215 3.054141 30 H 3.052185 2.890618 4.307297 4.558761 4.780996 31 H 2.492417 2.826186 4.226717 4.831417 4.395385 21 22 23 24 25 21 H 0.000000 22 C 2.769042 0.000000 23 H 2.538265 1.093667 0.000000 24 H 3.765191 1.091959 1.762125 0.000000 25 H 3.151606 1.092081 1.761629 1.766648 0.000000 26 C 2.668556 2.504762 2.722185 2.775017 3.475478 27 H 3.060370 3.471825 3.747834 3.772736 4.341299 28 H 3.665581 2.739453 3.029448 2.561050 3.771026 29 H 2.381995 2.770411 2.535356 3.160959 3.763479 30 H 5.036981 2.863522 3.865108 2.284109 3.146219 31 H 4.897012 3.468674 4.282120 3.060454 4.128324 26 27 28 29 30 26 C 0.000000 27 H 1.094300 0.000000 28 H 1.091022 1.768062 0.000000 29 H 1.093291 1.765739 1.759630 0.000000 30 H 3.468212 3.996872 3.064497 4.373478 0.000000 31 H 2.666829 2.827062 2.138134 3.697688 1.755664 31 31 H 0.000000 Stoichiometry C10H20O Framework group C1[X(C10H20O)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.390995 -1.255280 -0.003424 2 6 0 -0.406052 -0.004797 -0.425296 3 6 0 0.395168 1.249993 -0.024291 4 6 0 1.804832 1.246461 -0.628370 5 6 0 2.597492 -0.011572 -0.267677 6 6 0 1.802748 -1.269044 -0.604232 7 1 0 2.357406 -2.142148 -0.250779 8 1 0 1.738692 -1.349126 -1.695353 9 8 0 2.892329 -0.068116 1.139530 10 1 0 3.421834 0.702040 1.373241 11 1 0 3.541515 -0.021591 -0.827775 12 1 0 1.741360 1.307835 -1.721664 13 1 0 2.358055 2.135871 -0.304173 14 1 0 0.479958 1.297100 1.065037 15 1 0 -0.119217 2.158536 -0.342985 16 1 0 -0.457925 -0.013296 -1.524719 17 6 0 -1.897530 0.003706 0.056761 18 6 0 -2.623860 1.236653 -0.517867 19 1 0 -2.241822 2.171913 -0.105538 20 1 0 -2.524829 1.281726 -1.606745 21 1 0 -3.690820 1.190091 -0.284023 22 6 0 -2.016818 0.029773 1.591870 23 1 0 -3.070042 0.029871 1.886533 24 1 0 -1.548287 -0.843248 2.050875 25 1 0 -1.557589 0.923113 2.020466 26 6 0 -2.623533 -1.248265 -0.475095 27 1 0 -2.520942 -1.332977 -1.561277 28 1 0 -2.243748 -2.167996 -0.027671 29 1 0 -3.691175 -1.191610 -0.246589 30 1 0 0.473108 -1.290938 1.086152 31 1 0 -0.124810 -2.166012 -0.313525 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9732307 0.6627014 0.6171325 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 417 symmetry adapted basis functions of A symmetry. 417 basis functions, 622 primitive gaussians, 439 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 695.2534238062 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 417 RedAO= T EigKep= 3.53D-06 NBF= 417 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 417 Initial guess from the checkpoint file: "/scratch/webmo-13362/672881/Gau-4543.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999992 0.003871 0.000052 -0.000313 Ang= 0.45 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -468.488430956 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010653 -0.000024515 0.000039588 2 6 -0.000199450 -0.000344205 0.000184073 3 6 -0.000126302 -0.000054061 -0.000110836 4 6 0.000102041 0.000321100 0.000094898 5 6 0.000104193 -0.000694809 -0.000480843 6 6 0.000223440 0.000031529 0.000067501 7 1 -0.000119619 0.000060096 0.000060265 8 1 0.000056406 -0.000076802 -0.000036092 9 8 -0.000133909 0.000735061 0.000162426 10 1 -0.000064008 -0.000187950 0.000127308 11 1 -0.000020542 0.000069384 -0.000035410 12 1 0.000031397 -0.000153177 0.000029454 13 1 -0.000059214 0.000012084 0.000004808 14 1 -0.000029170 0.000043073 0.000122918 15 1 0.000023096 -0.000009139 -0.000053842 16 1 0.000048847 0.000061019 -0.000045627 17 6 0.000271953 0.000293208 -0.000181301 18 6 -0.000113754 0.000003159 -0.000289038 19 1 -0.000067355 -0.000028090 0.000057953 20 1 0.000031440 -0.000092383 0.000039316 21 1 0.000082637 0.000025374 0.000064529 22 6 -0.000106390 0.000233351 0.000086874 23 1 0.000064876 -0.000015600 -0.000066678 24 1 0.000019961 -0.000078551 0.000059610 25 1 -0.000068130 -0.000073151 -0.000038438 26 6 0.000195763 -0.000027924 0.000237103 27 1 -0.000045834 -0.000087058 -0.000063702 28 1 -0.000072862 -0.000029760 0.000052742 29 1 -0.000040888 0.000042659 -0.000088774 30 1 -0.000063476 0.000090298 -0.000024358 31 1 0.000085506 -0.000044220 0.000023575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735061 RMS 0.000162047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000636028 RMS 0.000072307 Search for a local minimum. Step number 6 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.70D-05 DEPred=-1.33D-05 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 8.40D-02 DXNew= 9.7365D-01 2.5212D-01 Trust test= 1.28D+00 RLast= 8.40D-02 DXMaxT set to 5.79D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00124 0.00231 0.00246 0.00370 0.00467 Eigenvalues --- 0.00484 0.00561 0.00664 0.01804 0.01895 Eigenvalues --- 0.03361 0.03675 0.03806 0.04378 0.04566 Eigenvalues --- 0.04702 0.04773 0.04837 0.05020 0.05090 Eigenvalues --- 0.05261 0.05278 0.05319 0.05407 0.05461 Eigenvalues --- 0.05499 0.05506 0.05519 0.05912 0.06254 Eigenvalues --- 0.06550 0.07896 0.08161 0.08242 0.08317 Eigenvalues --- 0.08341 0.08394 0.09501 0.12339 0.13616 Eigenvalues --- 0.14495 0.15025 0.15687 0.15894 0.15961 Eigenvalues --- 0.15992 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16027 0.16064 0.16166 0.16836 0.20507 Eigenvalues --- 0.20641 0.26569 0.26974 0.27484 0.27567 Eigenvalues --- 0.27908 0.28192 0.28279 0.28690 0.28829 Eigenvalues --- 0.29471 0.31522 0.31886 0.31910 0.31975 Eigenvalues --- 0.31996 0.32068 0.32171 0.32182 0.32182 Eigenvalues --- 0.32184 0.32187 0.32200 0.32274 0.32277 Eigenvalues --- 0.32294 0.32332 0.32360 0.32955 0.35683 Eigenvalues --- 0.49832 0.59695 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-1.42901901D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.45515 -0.05364 -0.21650 -0.26477 0.07975 Iteration 1 RMS(Cart)= 0.00751947 RMS(Int)= 0.00004980 Iteration 2 RMS(Cart)= 0.00005299 RMS(Int)= 0.00000252 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91347 -0.00002 -0.00051 0.00017 -0.00034 2.91313 R2 2.89949 0.00005 -0.00004 0.00011 0.00008 2.89956 R3 2.06594 -0.00009 0.00078 -0.00069 0.00009 2.06603 R4 2.06288 -0.00009 0.00083 -0.00069 0.00013 2.06301 R5 2.91365 -0.00009 -0.00022 0.00005 -0.00016 2.91348 R6 2.07998 0.00002 0.00043 -0.00021 0.00022 2.08020 R7 2.96209 -0.00026 -0.00006 -0.00045 -0.00050 2.96158 R8 2.89818 0.00010 -0.00042 0.00054 0.00011 2.89829 R9 2.06668 -0.00009 0.00056 -0.00054 0.00002 2.06669 R10 2.06284 -0.00005 0.00077 -0.00063 0.00014 2.06298 R11 2.89138 0.00012 -0.00059 0.00040 -0.00018 2.89119 R12 2.07275 -0.00013 0.00103 -0.00098 0.00005 2.07280 R13 2.07200 -0.00006 0.00077 -0.00047 0.00030 2.07230 R14 2.88214 -0.00012 -0.00083 0.00022 -0.00061 2.88153 R15 2.71908 -0.00064 0.00182 -0.00174 0.00008 2.71915 R16 2.07439 0.00006 0.00098 -0.00049 0.00049 2.07488 R17 2.06568 -0.00006 0.00076 -0.00056 0.00019 2.06587 R18 2.07101 -0.00010 0.00053 -0.00057 -0.00004 2.07097 R19 1.82056 -0.00003 -0.00046 0.00029 -0.00017 1.82039 R20 2.91405 -0.00013 0.00021 -0.00047 -0.00026 2.91379 R21 2.91010 -0.00010 0.00005 -0.00038 -0.00033 2.90977 R22 2.91372 -0.00009 -0.00000 -0.00024 -0.00024 2.91348 R23 2.06204 -0.00003 0.00062 -0.00050 0.00012 2.06215 R24 2.06793 -0.00008 0.00060 -0.00057 0.00003 2.06796 R25 2.06599 -0.00004 0.00053 -0.00039 0.00014 2.06613 R26 2.06673 -0.00006 0.00050 -0.00042 0.00009 2.06682 R27 2.06350 -0.00005 0.00066 -0.00051 0.00016 2.06366 R28 2.06373 -0.00006 0.00051 -0.00047 0.00004 2.06377 R29 2.06793 -0.00008 0.00067 -0.00059 0.00008 2.06801 R30 2.06173 -0.00004 0.00072 -0.00051 0.00021 2.06195 R31 2.06602 -0.00005 0.00048 -0.00039 0.00009 2.06611 A1 1.95606 0.00002 -0.00009 0.00016 0.00007 1.95613 A2 1.91559 0.00006 -0.00002 0.00053 0.00051 1.91609 A3 1.93336 -0.00004 -0.00009 -0.00022 -0.00032 1.93304 A4 1.89743 -0.00004 0.00078 -0.00045 0.00033 1.89776 A5 1.89235 0.00002 -0.00083 0.00043 -0.00040 1.89195 A6 1.86648 -0.00002 0.00029 -0.00049 -0.00020 1.86628 A7 1.89681 -0.00001 0.00002 -0.00005 -0.00003 1.89678 A8 1.86651 -0.00003 -0.00023 -0.00044 -0.00067 1.86584 A9 1.99562 0.00003 0.00028 0.00009 0.00037 1.99599 A10 1.86561 -0.00003 0.00040 -0.00045 -0.00005 1.86556 A11 1.99332 -0.00000 -0.00013 0.00030 0.00016 1.99348 A12 1.83629 0.00003 -0.00035 0.00048 0.00013 1.83642 A13 1.95339 0.00001 -0.00042 0.00057 0.00016 1.95355 A14 1.91177 0.00001 -0.00071 0.00050 -0.00021 1.91156 A15 1.93537 0.00000 0.00070 -0.00044 0.00026 1.93563 A16 1.89776 0.00003 -0.00018 0.00059 0.00041 1.89817 A17 1.89657 -0.00003 0.00033 -0.00054 -0.00021 1.89637 A18 1.86657 -0.00003 0.00029 -0.00073 -0.00044 1.86613 A19 1.96624 -0.00002 -0.00042 0.00026 -0.00015 1.96609 A20 1.91696 -0.00005 -0.00003 -0.00041 -0.00044 1.91651 A21 1.92350 0.00001 0.00029 0.00003 0.00032 1.92382 A22 1.88700 0.00007 0.00119 -0.00050 0.00069 1.88768 A23 1.91332 0.00001 -0.00058 0.00075 0.00016 1.91348 A24 1.85306 -0.00001 -0.00044 -0.00017 -0.00060 1.85246 A25 1.93470 -0.00006 -0.00032 0.00024 -0.00007 1.93464 A26 1.94875 -0.00001 0.00054 -0.00025 0.00029 1.94903 A27 1.91001 -0.00000 0.00111 -0.00070 0.00042 1.91043 A28 1.86522 0.00007 -0.00091 0.00092 0.00000 1.86522 A29 1.90499 0.00000 -0.00044 0.00039 -0.00005 1.90494 A30 1.89909 -0.00001 -0.00005 -0.00056 -0.00061 1.89848 A31 1.96671 0.00004 0.00018 0.00037 0.00056 1.96727 A32 1.92562 -0.00005 0.00030 -0.00019 0.00010 1.92572 A33 1.91424 0.00000 0.00002 -0.00039 -0.00037 1.91387 A34 1.89947 0.00006 -0.00126 0.00160 0.00034 1.89980 A35 1.88641 -0.00003 0.00061 -0.00077 -0.00016 1.88625 A36 1.86839 -0.00002 0.00015 -0.00068 -0.00053 1.86786 A37 1.89490 0.00014 -0.00069 0.00077 0.00008 1.89498 A38 1.91550 0.00001 -0.00083 0.00083 0.00000 1.91550 A39 1.96099 0.00002 0.00022 0.00021 0.00043 1.96143 A40 1.91510 0.00006 -0.00030 0.00081 0.00051 1.91561 A41 1.89805 -0.00001 0.00067 -0.00066 0.00001 1.89807 A42 1.87434 -0.00004 0.00032 -0.00070 -0.00037 1.87396 A43 1.89771 -0.00004 -0.00006 -0.00057 -0.00063 1.89708 A44 1.96014 0.00006 0.00037 0.00012 0.00049 1.96063 A45 1.94024 0.00007 -0.00054 0.00055 0.00001 1.94025 A46 1.92402 0.00009 0.00037 0.00028 0.00065 1.92466 A47 1.88495 -0.00006 0.00040 -0.00039 0.00002 1.88497 A48 1.87273 -0.00011 -0.00060 -0.00043 -0.00103 1.87170 A49 1.87854 -0.00007 -0.00001 -0.00019 -0.00020 1.87834 A50 1.92109 0.00006 0.00018 0.00012 0.00030 1.92140 A51 1.95224 0.00009 -0.00020 0.00048 0.00028 1.95251 A52 1.95249 0.00009 -0.00001 0.00044 0.00043 1.95292 A53 1.87552 -0.00009 -0.00019 -0.00035 -0.00054 1.87497 A54 1.87459 -0.00008 -0.00017 -0.00033 -0.00050 1.87410 A55 1.88452 -0.00008 0.00038 -0.00043 -0.00005 1.88448 A56 1.94024 0.00010 0.00019 0.00055 0.00074 1.94098 A57 1.95966 0.00005 -0.00013 0.00002 -0.00012 1.95954 A58 1.92371 0.00009 -0.00020 0.00053 0.00034 1.92405 A59 1.88511 -0.00007 0.00033 -0.00045 -0.00011 1.88499 A60 1.87866 -0.00008 -0.00004 -0.00020 -0.00024 1.87841 A61 1.87329 -0.00010 -0.00016 -0.00052 -0.00067 1.87262 D1 -0.97952 0.00004 0.00053 0.00017 0.00069 -0.97883 D2 1.02872 -0.00002 0.00088 -0.00061 0.00027 1.02899 D3 3.05385 0.00002 0.00046 -0.00026 0.00020 3.05405 D4 1.13056 0.00004 0.00144 0.00007 0.00151 1.13207 D5 3.13880 -0.00002 0.00180 -0.00071 0.00109 3.13989 D6 -1.11925 0.00002 0.00137 -0.00036 0.00102 -1.11823 D7 -3.09551 0.00002 0.00172 -0.00034 0.00138 -3.09413 D8 -1.08727 -0.00003 0.00208 -0.00112 0.00096 -1.08631 D9 0.93787 0.00000 0.00166 -0.00077 0.00089 0.93875 D10 0.96923 0.00001 -0.00052 -0.00015 -0.00067 0.96856 D11 3.09622 0.00008 -0.00180 0.00203 0.00023 3.09645 D12 -1.13300 0.00002 -0.00143 0.00085 -0.00058 -1.13358 D13 -1.15131 -0.00004 -0.00096 -0.00062 -0.00158 -1.15289 D14 0.97567 0.00003 -0.00225 0.00157 -0.00068 0.97499 D15 3.02964 -0.00003 -0.00187 0.00039 -0.00149 3.02815 D16 3.10867 -0.00001 -0.00128 -0.00002 -0.00130 3.10737 D17 -1.04754 0.00006 -0.00256 0.00216 -0.00040 -1.04794 D18 1.00643 0.00000 -0.00219 0.00098 -0.00121 1.00522 D19 0.98095 -0.00001 0.00060 -0.00056 0.00005 0.98100 D20 -1.12519 -0.00006 0.00158 -0.00201 -0.00043 -1.12562 D21 3.10192 -0.00003 0.00124 -0.00116 0.00008 3.10200 D22 -1.02788 0.00005 0.00066 0.00022 0.00087 -1.02700 D23 -3.13402 -0.00001 0.00164 -0.00124 0.00040 -3.13362 D24 1.09309 0.00002 0.00129 -0.00038 0.00090 1.09400 D25 -3.05114 0.00003 0.00090 -0.00025 0.00065 -3.05048 D26 1.12591 -0.00002 0.00188 -0.00170 0.00018 1.12609 D27 -0.93017 0.00001 0.00153 -0.00085 0.00069 -0.92948 D28 -3.06053 0.00000 0.01121 -0.00169 0.00952 -3.05101 D29 1.10856 -0.00000 0.01078 -0.00157 0.00921 1.11777 D30 -1.00482 -0.00001 0.01093 -0.00156 0.00937 -0.99546 D31 1.02229 -0.00002 0.01104 -0.00195 0.00909 1.03138 D32 -1.09180 -0.00003 0.01062 -0.00184 0.00878 -1.08302 D33 3.07800 -0.00003 0.01076 -0.00182 0.00894 3.08694 D34 -1.01795 -0.00000 0.01085 -0.00187 0.00898 -1.00897 D35 -3.13205 -0.00001 0.01043 -0.00175 0.00867 -3.12337 D36 1.03775 -0.00001 0.01057 -0.00174 0.00883 1.04658 D37 -0.97216 -0.00003 -0.00148 0.00119 -0.00029 -0.97245 D38 1.13240 0.00001 -0.00027 0.00044 0.00017 1.13257 D39 -3.11515 -0.00003 -0.00065 0.00002 -0.00063 -3.11578 D40 1.14210 0.00001 -0.00276 0.00258 -0.00018 1.14192 D41 -3.03653 0.00005 -0.00155 0.00183 0.00029 -3.03624 D42 -1.00089 0.00001 -0.00193 0.00141 -0.00052 -1.00141 D43 -3.11531 -0.00002 -0.00233 0.00174 -0.00059 -3.11590 D44 -1.01075 0.00002 -0.00112 0.00099 -0.00012 -1.01088 D45 1.02488 -0.00002 -0.00150 0.00057 -0.00093 1.02395 D46 0.91298 0.00002 0.00142 -0.00155 -0.00012 0.91286 D47 -1.16454 -0.00003 0.00243 -0.00270 -0.00027 -1.16481 D48 3.01501 -0.00001 0.00140 -0.00137 0.00004 3.01505 D49 -1.20867 0.00005 0.00091 -0.00085 0.00005 -1.20861 D50 2.99699 0.00000 0.00192 -0.00201 -0.00009 2.99690 D51 0.89336 0.00002 0.00089 -0.00067 0.00021 0.89357 D52 3.06167 0.00002 0.00108 -0.00078 0.00030 3.06197 D53 0.98414 -0.00003 0.00209 -0.00193 0.00016 0.98430 D54 -1.11949 -0.00001 0.00106 -0.00060 0.00046 -1.11902 D55 -0.91027 -0.00002 -0.00046 0.00087 0.00041 -0.90986 D56 -3.05198 -0.00002 -0.00005 -0.00028 -0.00034 -3.05232 D57 1.20786 -0.00001 0.00011 0.00009 0.00019 1.20805 D58 1.21691 -0.00001 -0.00057 0.00130 0.00072 1.21764 D59 -0.92479 -0.00002 -0.00017 0.00014 -0.00003 -0.92482 D60 -2.94814 -0.00001 -0.00001 0.00051 0.00050 -2.94764 D61 -3.01528 0.00002 -0.00136 0.00134 -0.00003 -3.01531 D62 1.12620 0.00001 -0.00096 0.00018 -0.00078 1.12542 D63 -0.89715 0.00003 -0.00080 0.00055 -0.00025 -0.89740 D64 -1.05717 0.00012 0.02132 0.00610 0.02743 -1.02975 D65 3.10769 0.00015 0.02199 0.00536 0.02734 3.13503 D66 1.05283 0.00011 0.02303 0.00469 0.02772 1.08055 D67 -1.16897 -0.00001 0.00446 -0.00101 0.00345 -1.16552 D68 0.94523 0.00001 0.00485 -0.00103 0.00382 0.94905 D69 3.02693 0.00003 0.00473 -0.00073 0.00400 3.03092 D70 0.98260 0.00002 0.00464 -0.00064 0.00400 0.98660 D71 3.09681 0.00003 0.00503 -0.00067 0.00437 3.10117 D72 -1.10469 0.00005 0.00491 -0.00037 0.00454 -1.10014 D73 3.03331 -0.00006 0.00510 -0.00205 0.00305 3.03636 D74 -1.13568 -0.00005 0.00549 -0.00207 0.00342 -1.13225 D75 0.94602 -0.00003 0.00537 -0.00177 0.00360 0.94962 D76 -3.13660 -0.00001 0.00904 -0.00030 0.00873 -3.12787 D77 -1.05291 -0.00002 0.00879 -0.00035 0.00843 -1.04448 D78 1.06389 -0.00000 0.00913 -0.00025 0.00888 1.07277 D79 1.02252 -0.00002 0.00947 -0.00104 0.00844 1.03096 D80 3.10621 -0.00004 0.00922 -0.00108 0.00814 3.11435 D81 -1.06018 -0.00002 0.00957 -0.00099 0.00858 -1.05160 D82 -1.01327 0.00005 0.00876 0.00047 0.00923 -1.00404 D83 1.07042 0.00004 0.00851 0.00042 0.00893 1.07935 D84 -3.09597 0.00006 0.00885 0.00052 0.00937 -3.08660 D85 -0.94134 0.00002 0.00929 -0.00078 0.00851 -0.93283 D86 1.17272 0.00003 0.00976 -0.00095 0.00881 1.18154 D87 -3.02298 -0.00001 0.00934 -0.00123 0.00811 -3.01487 D88 1.13983 0.00004 0.00831 0.00027 0.00858 1.14841 D89 -3.02930 0.00005 0.00878 0.00010 0.00888 -3.02041 D90 -0.94181 0.00002 0.00836 -0.00018 0.00818 -0.93363 D91 -3.09243 -0.00002 0.00925 -0.00119 0.00805 -3.08438 D92 -0.97837 -0.00001 0.00972 -0.00136 0.00836 -0.97002 D93 1.10911 -0.00004 0.00930 -0.00164 0.00766 1.11677 Item Value Threshold Converged? Maximum Force 0.000636 0.000450 NO RMS Force 0.000072 0.000300 YES Maximum Displacement 0.031509 0.001800 NO RMS Displacement 0.007526 0.001200 NO Predicted change in Energy=-6.918645D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029224 0.036859 0.014212 2 6 0 0.009161 -0.007328 1.554663 3 6 0 1.481232 -0.051222 2.010806 4 6 0 2.287678 1.130429 1.457991 5 6 0 2.220988 1.226977 -0.067457 6 6 0 0.774256 1.216440 -0.549117 7 1 0 0.766005 1.194285 -1.642072 8 1 0 0.307389 2.159766 -0.243850 9 8 0 2.879645 0.114744 -0.699584 10 1 0 3.800162 0.101697 -0.415955 11 1 0 2.703314 2.156827 -0.396551 12 1 0 1.905814 2.069479 1.876929 13 1 0 3.334273 1.057586 1.777196 14 1 0 1.942202 -0.982193 1.668953 15 1 0 1.551863 -0.042993 3.100168 16 1 0 -0.408292 0.946228 1.912736 17 6 0 -0.894825 -1.117452 2.192280 18 6 0 -0.878695 -0.983915 3.728315 19 1 0 0.101241 -1.206631 4.153682 20 1 0 -1.161033 0.026323 4.040131 21 1 0 -1.592443 -1.680301 4.176675 22 6 0 -0.434481 -2.537287 1.814010 23 1 0 -1.097694 -3.280174 2.266200 24 1 0 -0.453035 -2.696690 0.733823 25 1 0 0.577551 -2.745105 2.167973 26 6 0 -2.353590 -0.931169 1.729367 27 1 0 -2.704691 0.086379 1.926623 28 1 0 -2.477949 -1.130177 0.663765 29 1 0 -3.011869 -1.618637 2.267374 30 1 0 0.378704 -0.892189 -0.392922 31 1 0 -1.056995 0.117118 -0.345022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541562 0.000000 3 C 2.505120 1.541748 0.000000 4 C 2.940821 2.548622 1.533708 0.000000 5 C 2.546862 3.007816 2.549551 1.529954 0.000000 6 C 1.534383 2.551248 2.942786 2.515219 1.524842 7 H 2.171475 3.497971 3.925094 3.453977 2.144169 8 H 2.164865 2.831940 3.368954 2.806660 2.136135 9 O 2.996179 3.651877 3.054393 2.457065 1.438914 10 H 3.854017 4.273980 3.360058 2.618696 1.970151 11 H 3.482780 3.968534 3.487741 2.159993 1.097981 12 H 3.368327 2.830950 2.166926 1.096879 2.142377 13 H 3.932316 3.498562 2.172048 1.096613 2.161213 14 H 2.768240 2.167965 1.093647 2.151053 2.823698 15 H 3.468333 2.183984 1.091680 2.148276 3.477700 16 H 2.138933 1.100796 2.138884 2.740251 3.303498 17 C 2.612599 1.567202 2.610637 3.964905 4.506778 18 C 3.944381 2.542985 3.064149 4.432916 5.376241 19 H 4.324176 2.863862 2.798439 4.184389 5.313548 20 H 4.182000 2.747369 3.332527 4.447483 5.454531 21 H 4.766381 3.498417 4.097849 5.508792 6.403685 22 C 3.166975 2.581622 3.144710 4.581379 4.976054 23 H 4.149191 3.527454 4.140316 5.618484 6.064158 24 H 2.858276 2.849573 3.517182 4.762642 4.815351 25 H 3.570180 2.862628 2.845759 4.295157 4.845149 26 C 3.046557 2.542951 3.944538 5.085784 5.367768 27 H 3.289056 2.740826 4.189030 5.121855 5.435037 28 H 2.789292 2.870576 4.319003 5.334073 5.307624 29 H 4.088224 3.497269 4.765561 6.024754 6.397792 30 H 1.093295 2.170859 2.775014 3.340815 2.826801 31 H 1.091698 2.181967 3.467112 3.932492 3.471888 6 7 8 9 10 6 C 0.000000 7 H 1.093211 0.000000 8 H 1.095909 1.759974 0.000000 9 O 2.380974 2.553658 3.317576 0.000000 10 H 3.227459 3.450105 4.057675 0.963310 0.000000 11 H 2.151481 2.496193 2.400788 2.071961 2.329595 12 H 2.809591 3.801118 2.657219 3.377536 3.566235 13 H 3.462753 4.278561 3.802822 2.688880 2.437353 14 H 3.334355 4.133205 4.025336 2.773452 2.995609 15 H 3.938036 4.963595 4.193247 4.028151 4.175992 16 H 2.744477 3.751955 2.575993 4.280900 4.883351 17 C 3.968393 4.775431 4.256783 4.912006 5.507460 18 C 5.086279 6.024172 5.202655 5.910876 6.343913 19 H 5.332968 6.308492 5.541968 5.746282 6.022900 20 H 5.120832 6.112695 5.006030 6.228948 6.669021 21 H 6.027063 6.905313 6.156015 6.855630 7.303969 22 C 4.597378 5.225926 5.181454 4.933037 5.465270 23 H 5.625811 6.226455 6.153662 6.011703 6.528400 24 H 4.297064 4.719176 5.011911 4.589724 5.219448 25 H 4.807818 5.483681 5.472443 4.658461 5.016592 26 C 4.425735 5.061228 4.530814 5.863488 6.598325 27 H 4.416944 5.099879 4.252354 6.171108 6.913828 28 H 4.189813 4.609040 4.405179 5.666778 6.488297 29 H 5.505000 6.121162 5.621392 6.820365 7.520875 30 H 2.151087 2.462469 3.056426 2.713422 3.562964 31 H 2.145610 2.483134 2.458494 3.952576 4.857700 11 12 13 14 15 11 H 0.000000 12 H 2.410881 0.000000 13 H 2.516270 1.753388 0.000000 14 H 3.833933 3.058967 2.471898 0.000000 15 H 4.288600 2.466604 2.477603 1.755801 0.000000 16 H 4.059612 2.572559 3.746674 3.050091 2.496148 17 C 5.510858 4.254357 4.773715 2.888060 2.822234 18 C 6.301553 4.528172 5.071854 3.492626 2.680954 19 H 6.228022 4.378697 4.607262 3.100547 2.137346 20 H 6.257505 4.273112 5.137330 4.033566 2.871957 21 H 7.354691 5.620275 6.125852 4.389731 3.704903 22 C 6.063583 5.167517 5.208452 2.843937 3.438206 23 H 7.148349 6.147470 6.220741 3.857252 4.265559 24 H 5.898890 5.439414 5.433867 3.090489 4.081826 25 H 5.926600 5.002920 4.713034 2.284547 3.019881 26 C 6.295040 5.212312 6.025714 4.296520 4.233263 27 H 6.239424 5.019155 6.118387 4.775129 4.417261 28 H 6.226890 5.561201 6.309356 4.535421 4.832951 29 H 7.349417 6.159404 6.904778 5.030505 4.899372 30 H 3.834100 4.031844 4.152882 2.589199 3.781417 31 H 4.278200 4.186528 4.967044 3.776210 4.324478 16 17 18 19 20 16 H 0.000000 17 C 2.138605 0.000000 18 C 2.691293 1.541913 0.000000 19 H 3.149010 2.201636 1.091244 0.000000 20 H 2.436935 2.189438 1.094315 1.768164 0.000000 21 H 3.664190 2.177452 1.093351 1.758823 1.765595 22 C 3.485012 1.539785 2.504966 2.744396 3.472116 23 H 4.296823 2.173474 2.731034 3.049527 3.752834 24 H 3.829189 2.194600 3.475883 3.771330 4.341397 25 H 3.829226 2.194934 2.767148 2.556719 3.769411 26 C 2.709692 1.541748 2.484732 3.461124 2.771032 27 H 2.452138 2.189839 2.779547 3.808533 2.617901 28 H 3.186671 2.200637 3.459837 4.340229 3.804157 29 H 3.671908 2.176855 2.662264 3.663244 3.045349 30 H 3.052081 2.890655 4.309763 4.565903 4.781884 31 H 2.491127 2.826369 4.223285 4.830337 4.387326 21 22 23 24 25 21 H 0.000000 22 C 2.767217 0.000000 23 H 2.540529 1.093713 0.000000 24 H 3.766235 1.092043 1.761879 0.000000 25 H 3.142859 1.092102 1.761361 1.766702 0.000000 26 C 2.670180 2.503949 2.717221 2.778540 3.474813 27 H 3.069363 3.471334 3.745855 3.773354 4.341505 28 H 3.664328 2.734737 3.015856 2.561084 3.769180 29 H 2.379917 2.773515 2.534713 3.172004 3.763342 30 H 5.038627 2.870220 3.866931 2.284199 3.167179 31 H 4.895219 3.477759 4.285059 3.073465 4.144780 26 27 28 29 30 26 C 0.000000 27 H 1.094342 0.000000 28 H 1.091135 1.768115 0.000000 29 H 1.093341 1.765658 1.759325 0.000000 30 H 3.459922 3.980604 3.055110 4.370456 0.000000 31 H 2.661419 2.806460 2.143014 3.695807 1.755628 31 31 H 0.000000 Stoichiometry C10H20O Framework group C1[X(C10H20O)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.390991 -1.255484 -0.002866 2 6 0 -0.405808 -0.005132 -0.424937 3 6 0 0.395758 1.249537 -0.024580 4 6 0 1.805351 1.245716 -0.628974 5 6 0 2.597887 -0.012105 -0.267681 6 6 0 1.802992 -1.269370 -0.603195 7 1 0 2.357520 -2.142683 -0.249737 8 1 0 1.738923 -1.350073 -1.694249 9 8 0 2.893429 -0.068039 1.139444 10 1 0 3.402090 0.714624 1.377499 11 1 0 3.542184 -0.022924 -0.827815 12 1 0 1.741178 1.306998 -1.722259 13 1 0 2.358859 2.135511 -0.305782 14 1 0 0.480333 1.297035 1.064756 15 1 0 -0.118355 2.158312 -0.343296 16 1 0 -0.457193 -0.014409 -1.524494 17 6 0 -1.897183 0.004040 0.056556 18 6 0 -2.626422 1.229653 -0.529600 19 1 0 -2.244869 2.170140 -0.128707 20 1 0 -2.530462 1.262791 -1.619196 21 1 0 -3.692820 1.185214 -0.292459 22 6 0 -2.017619 0.043574 1.591114 23 1 0 -3.070902 0.034766 1.885607 24 1 0 -1.539941 -0.819810 2.059034 25 1 0 -1.568868 0.946021 2.011707 26 6 0 -2.620517 -1.254196 -0.463652 27 1 0 -2.510910 -1.354066 -1.547902 28 1 0 -2.244738 -2.168213 -0.001116 29 1 0 -3.689706 -1.194189 -0.243130 30 1 0 0.472341 -1.292058 1.086785 31 1 0 -0.124675 -2.166061 -0.313901 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9734348 0.6626742 0.6171115 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 417 symmetry adapted basis functions of A symmetry. 417 basis functions, 622 primitive gaussians, 439 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 695.2694474370 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 417 RedAO= T EigKep= 3.52D-06 NBF= 417 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 417 Initial guess from the checkpoint file: "/scratch/webmo-13362/672881/Gau-4543.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999997 0.002239 0.000101 -0.000192 Ang= 0.26 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -468.488438275 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099091 -0.000063615 -0.000113402 2 6 -0.000172710 -0.000147062 0.000183838 3 6 -0.000052957 -0.000129124 0.000014455 4 6 0.000101411 0.000299067 0.000168478 5 6 0.000318638 -0.000607188 -0.000570622 6 6 0.000075728 0.000046846 -0.000037305 7 1 -0.000101533 0.000021492 0.000114026 8 1 0.000062630 -0.000046597 -0.000032164 9 8 -0.000326840 0.000692874 0.000270850 10 1 0.000085241 -0.000112890 0.000067052 11 1 -0.000070344 -0.000018879 0.000076727 12 1 0.000043748 -0.000154784 -0.000059024 13 1 -0.000114628 -0.000018564 -0.000016007 14 1 -0.000030674 0.000053863 0.000102284 15 1 -0.000017326 -0.000023946 -0.000055627 16 1 0.000052143 -0.000009670 -0.000039394 17 6 0.000141104 0.000182084 -0.000082185 18 6 -0.000040268 -0.000009057 -0.000083644 19 1 -0.000033804 0.000037964 -0.000001210 20 1 0.000045990 -0.000100682 0.000028613 21 1 0.000064806 0.000050922 -0.000020873 22 6 -0.000030271 0.000050914 0.000021013 23 1 0.000062987 0.000036012 -0.000036115 24 1 0.000024306 -0.000034272 0.000083993 25 1 -0.000056186 -0.000023214 -0.000058768 26 6 0.000002521 -0.000007781 0.000067976 27 1 -0.000011082 -0.000102301 -0.000044050 28 1 -0.000036870 0.000034784 0.000082005 29 1 0.000027964 0.000047923 -0.000071582 30 1 -0.000043860 0.000106237 -0.000000391 31 1 0.000129225 -0.000051356 0.000041051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000692874 RMS 0.000148264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000702835 RMS 0.000071077 Search for a local minimum. Step number 7 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -7.32D-06 DEPred=-6.92D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 6.70D-02 DXNew= 9.7365D-01 2.0106D-01 Trust test= 1.06D+00 RLast= 6.70D-02 DXMaxT set to 5.79D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00138 0.00232 0.00258 0.00363 0.00466 Eigenvalues --- 0.00483 0.00511 0.00585 0.01805 0.01913 Eigenvalues --- 0.03355 0.03662 0.03777 0.04376 0.04591 Eigenvalues --- 0.04701 0.04787 0.04811 0.04949 0.05055 Eigenvalues --- 0.05260 0.05275 0.05323 0.05402 0.05466 Eigenvalues --- 0.05497 0.05500 0.05510 0.05907 0.06243 Eigenvalues --- 0.06547 0.07909 0.08156 0.08237 0.08296 Eigenvalues --- 0.08364 0.08411 0.09516 0.12423 0.13549 Eigenvalues --- 0.14545 0.15010 0.15219 0.15931 0.15965 Eigenvalues --- 0.15994 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16038 0.16081 0.16152 0.16784 0.20603 Eigenvalues --- 0.20732 0.26540 0.27014 0.27510 0.27565 Eigenvalues --- 0.27955 0.28207 0.28275 0.28705 0.28836 Eigenvalues --- 0.29532 0.31591 0.31887 0.31911 0.31992 Eigenvalues --- 0.32024 0.32080 0.32177 0.32182 0.32183 Eigenvalues --- 0.32185 0.32189 0.32211 0.32278 0.32289 Eigenvalues --- 0.32299 0.32364 0.32385 0.32936 0.34931 Eigenvalues --- 0.49676 0.60206 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-5.18008039D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.86914 0.52651 -0.47007 0.03818 -0.02775 RFO-DIIS coefs: 0.06400 Iteration 1 RMS(Cart)= 0.00166878 RMS(Int)= 0.00000675 Iteration 2 RMS(Cart)= 0.00000611 RMS(Int)= 0.00000241 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91313 0.00007 -0.00038 0.00033 -0.00005 2.91308 R2 2.89956 0.00004 -0.00003 0.00009 0.00007 2.89963 R3 2.06603 -0.00011 0.00027 -0.00041 -0.00014 2.06589 R4 2.06301 -0.00014 0.00053 -0.00064 -0.00011 2.06290 R5 2.91348 -0.00007 -0.00033 0.00016 -0.00018 2.91330 R6 2.08020 -0.00004 0.00034 -0.00030 0.00004 2.08024 R7 2.96158 -0.00026 -0.00113 0.00012 -0.00101 2.96057 R8 2.89829 0.00008 0.00001 0.00026 0.00028 2.89856 R9 2.06669 -0.00009 0.00028 -0.00039 -0.00011 2.06658 R10 2.06298 -0.00006 0.00047 -0.00051 -0.00004 2.06294 R11 2.89119 0.00012 0.00028 0.00003 0.00031 2.89151 R12 2.07280 -0.00017 0.00042 -0.00067 -0.00025 2.07255 R13 2.07230 -0.00011 0.00042 -0.00052 -0.00011 2.07219 R14 2.88153 0.00001 -0.00044 0.00010 -0.00034 2.88119 R15 2.71915 -0.00070 -0.00016 -0.00102 -0.00117 2.71798 R16 2.07488 -0.00007 0.00078 -0.00065 0.00013 2.07502 R17 2.06587 -0.00011 0.00047 -0.00058 -0.00011 2.06575 R18 2.07097 -0.00008 0.00013 -0.00025 -0.00012 2.07085 R19 1.82039 0.00010 -0.00041 0.00040 -0.00001 1.82039 R20 2.91379 -0.00008 -0.00009 -0.00013 -0.00022 2.91358 R21 2.90977 -0.00003 -0.00020 0.00002 -0.00018 2.90959 R22 2.91348 0.00000 -0.00003 -0.00008 -0.00011 2.91337 R23 2.06215 -0.00004 0.00046 -0.00045 0.00000 2.06216 R24 2.06796 -0.00009 0.00029 -0.00041 -0.00012 2.06784 R25 2.06613 -0.00008 0.00026 -0.00034 -0.00009 2.06605 R26 2.06682 -0.00008 0.00026 -0.00034 -0.00009 2.06673 R27 2.06366 -0.00008 0.00030 -0.00036 -0.00006 2.06360 R28 2.06377 -0.00007 0.00032 -0.00038 -0.00005 2.06372 R29 2.06801 -0.00010 0.00032 -0.00044 -0.00012 2.06788 R30 2.06195 -0.00008 0.00050 -0.00047 0.00002 2.06197 R31 2.06611 -0.00008 0.00023 -0.00033 -0.00010 2.06601 A1 1.95613 -0.00002 -0.00013 0.00011 -0.00002 1.95611 A2 1.91609 0.00005 0.00026 0.00008 0.00034 1.91643 A3 1.93304 -0.00002 -0.00010 -0.00003 -0.00013 1.93291 A4 1.89776 -0.00003 0.00011 -0.00021 -0.00010 1.89766 A5 1.89195 0.00004 -0.00006 0.00023 0.00017 1.89211 A6 1.86628 -0.00002 -0.00007 -0.00020 -0.00027 1.86601 A7 1.89678 0.00005 0.00027 -0.00013 0.00014 1.89692 A8 1.86584 -0.00003 -0.00026 -0.00006 -0.00032 1.86552 A9 1.99599 0.00005 0.00007 -0.00005 0.00002 1.99601 A10 1.86556 -0.00001 -0.00015 -0.00011 -0.00027 1.86529 A11 1.99348 -0.00010 -0.00009 0.00003 -0.00007 1.99341 A12 1.83642 0.00004 0.00012 0.00033 0.00046 1.83688 A13 1.95355 -0.00003 -0.00004 0.00015 0.00011 1.95366 A14 1.91156 0.00003 0.00001 0.00023 0.00024 1.91179 A15 1.93563 -0.00001 0.00004 -0.00019 -0.00014 1.93548 A16 1.89817 0.00003 0.00026 0.00024 0.00050 1.89867 A17 1.89637 0.00002 -0.00013 -0.00013 -0.00026 1.89611 A18 1.86613 -0.00003 -0.00015 -0.00032 -0.00047 1.86567 A19 1.96609 0.00002 -0.00028 0.00038 0.00011 1.96620 A20 1.91651 -0.00001 -0.00054 0.00017 -0.00036 1.91615 A21 1.92382 -0.00003 0.00002 -0.00013 -0.00012 1.92370 A22 1.88768 -0.00000 0.00101 -0.00061 0.00039 1.88808 A23 1.91348 0.00001 -0.00003 0.00008 0.00005 1.91353 A24 1.85246 0.00001 -0.00016 0.00009 -0.00007 1.85239 A25 1.93464 -0.00005 -0.00053 -0.00006 -0.00057 1.93406 A26 1.94903 -0.00000 0.00015 0.00017 0.00032 1.94935 A27 1.91043 -0.00002 0.00039 -0.00077 -0.00038 1.91005 A28 1.86522 0.00006 0.00021 0.00030 0.00051 1.86573 A29 1.90494 0.00001 -0.00016 -0.00003 -0.00018 1.90475 A30 1.89848 0.00001 -0.00007 0.00041 0.00034 1.89882 A31 1.96727 0.00002 -0.00029 0.00031 0.00004 1.96731 A32 1.92572 -0.00005 0.00017 -0.00030 -0.00013 1.92559 A33 1.91387 0.00002 -0.00019 0.00021 0.00002 1.91389 A34 1.89980 0.00006 0.00028 0.00044 0.00072 1.90052 A35 1.88625 -0.00004 0.00019 -0.00045 -0.00026 1.88599 A36 1.86786 -0.00002 -0.00017 -0.00024 -0.00040 1.86746 A37 1.89498 0.00013 0.00029 0.00037 0.00066 1.89564 A38 1.91550 -0.00002 -0.00034 0.00053 0.00019 1.91570 A39 1.96143 -0.00001 0.00025 -0.00020 0.00006 1.96148 A40 1.91561 0.00005 -0.00015 0.00037 0.00022 1.91584 A41 1.89807 -0.00000 -0.00008 -0.00014 -0.00021 1.89785 A42 1.87396 0.00000 0.00041 -0.00042 -0.00001 1.87395 A43 1.89708 -0.00001 -0.00009 -0.00017 -0.00026 1.89683 A44 1.96063 0.00000 0.00026 -0.00003 0.00022 1.96085 A45 1.94025 0.00008 0.00013 0.00027 0.00040 1.94065 A46 1.92466 0.00001 0.00049 -0.00022 0.00027 1.92493 A47 1.88497 -0.00005 0.00004 -0.00031 -0.00027 1.88470 A48 1.87170 -0.00001 -0.00082 0.00030 -0.00052 1.87118 A49 1.87834 -0.00003 -0.00016 -0.00001 -0.00016 1.87817 A50 1.92140 0.00001 0.00028 -0.00010 0.00018 1.92158 A51 1.95251 0.00006 0.00027 0.00011 0.00038 1.95289 A52 1.95292 0.00005 0.00025 0.00012 0.00037 1.95329 A53 1.87497 -0.00003 -0.00052 0.00014 -0.00037 1.87460 A54 1.87410 -0.00003 -0.00034 0.00002 -0.00032 1.87378 A55 1.88448 -0.00006 0.00000 -0.00030 -0.00030 1.88418 A56 1.94098 0.00005 0.00042 0.00009 0.00051 1.94149 A57 1.95954 0.00005 0.00014 -0.00000 0.00014 1.95969 A58 1.92405 0.00002 0.00035 -0.00006 0.00029 1.92434 A59 1.88499 -0.00006 -0.00012 -0.00022 -0.00034 1.88465 A60 1.87841 -0.00003 -0.00018 0.00001 -0.00017 1.87824 A61 1.87262 -0.00004 -0.00068 0.00019 -0.00049 1.87213 D1 -0.97883 0.00000 0.00025 0.00014 0.00038 -0.97845 D2 1.02899 -0.00000 0.00007 -0.00009 -0.00002 1.02896 D3 3.05405 0.00006 0.00009 0.00025 0.00034 3.05439 D4 1.13207 -0.00002 0.00048 0.00000 0.00048 1.13255 D5 3.13989 -0.00002 0.00030 -0.00023 0.00007 3.13996 D6 -1.11823 0.00004 0.00032 0.00012 0.00044 -1.11780 D7 -3.09413 -0.00002 0.00049 -0.00021 0.00027 -3.09385 D8 -1.08631 -0.00003 0.00031 -0.00044 -0.00013 -1.08644 D9 0.93875 0.00003 0.00033 -0.00009 0.00023 0.93899 D10 0.96856 0.00000 0.00079 -0.00013 0.00066 0.96922 D11 3.09645 0.00006 0.00108 0.00043 0.00151 3.09796 D12 -1.13358 0.00002 0.00086 0.00009 0.00096 -1.13262 D13 -1.15289 -0.00003 0.00048 -0.00016 0.00031 -1.15258 D14 0.97499 0.00003 0.00076 0.00040 0.00117 0.97616 D15 3.02815 -0.00001 0.00055 0.00006 0.00061 3.02876 D16 3.10737 -0.00001 0.00053 0.00006 0.00060 3.10796 D17 -1.04794 0.00005 0.00082 0.00063 0.00145 -1.04649 D18 1.00522 0.00001 0.00061 0.00029 0.00089 1.00612 D19 0.98100 -0.00001 -0.00048 -0.00029 -0.00077 0.98023 D20 -1.12562 -0.00004 -0.00080 -0.00084 -0.00164 -1.12726 D21 3.10200 -0.00001 -0.00064 -0.00048 -0.00113 3.10087 D22 -1.02700 0.00001 -0.00023 -0.00010 -0.00033 -1.02734 D23 -3.13362 -0.00002 -0.00055 -0.00065 -0.00120 -3.13482 D24 1.09400 0.00001 -0.00040 -0.00029 -0.00069 1.09331 D25 -3.05048 0.00002 -0.00023 -0.00045 -0.00068 -3.05117 D26 1.12609 -0.00001 -0.00055 -0.00100 -0.00155 1.12453 D27 -0.92948 0.00002 -0.00039 -0.00064 -0.00104 -0.93052 D28 -3.05101 -0.00003 0.00121 -0.00248 -0.00126 -3.05228 D29 1.11777 -0.00000 0.00138 -0.00254 -0.00116 1.11661 D30 -0.99546 -0.00001 0.00142 -0.00245 -0.00103 -0.99649 D31 1.03138 -0.00006 0.00085 -0.00227 -0.00142 1.02997 D32 -1.08302 -0.00003 0.00102 -0.00233 -0.00132 -1.08433 D33 3.08694 -0.00004 0.00106 -0.00225 -0.00118 3.08575 D34 -1.00897 -0.00002 0.00101 -0.00236 -0.00135 -1.01032 D35 -3.12337 0.00001 0.00118 -0.00242 -0.00125 -3.12462 D36 1.04658 0.00000 0.00122 -0.00234 -0.00111 1.04547 D37 -0.97245 -0.00001 -0.00017 0.00037 0.00020 -0.97225 D38 1.13257 -0.00001 0.00056 -0.00004 0.00052 1.13309 D39 -3.11578 -0.00002 0.00005 0.00009 0.00015 -3.11564 D40 1.14192 0.00002 -0.00000 0.00091 0.00091 1.14283 D41 -3.03624 0.00002 0.00072 0.00050 0.00123 -3.03501 D42 -1.00141 0.00001 0.00022 0.00064 0.00085 -1.00056 D43 -3.11590 0.00001 -0.00011 0.00060 0.00049 -3.11541 D44 -1.01088 0.00001 0.00062 0.00019 0.00080 -1.01007 D45 1.02395 -0.00000 0.00011 0.00032 0.00043 1.02439 D46 0.91286 0.00003 0.00123 -0.00070 0.00053 0.91339 D47 -1.16481 -0.00001 0.00122 -0.00115 0.00007 -1.16475 D48 3.01505 -0.00001 0.00096 -0.00127 -0.00031 3.01474 D49 -1.20861 0.00003 0.00138 -0.00073 0.00065 -1.20797 D50 2.99690 -0.00001 0.00138 -0.00119 0.00019 2.99708 D51 0.89357 -0.00000 0.00111 -0.00130 -0.00019 0.89338 D52 3.06197 0.00002 0.00103 -0.00055 0.00049 3.06246 D53 0.98430 -0.00003 0.00103 -0.00100 0.00002 0.98432 D54 -1.11902 -0.00002 0.00076 -0.00111 -0.00035 -1.11937 D55 -0.90986 -0.00002 -0.00151 0.00056 -0.00095 -0.91081 D56 -3.05232 -0.00002 -0.00173 0.00042 -0.00132 -3.05364 D57 1.20805 -0.00001 -0.00179 0.00071 -0.00108 1.20697 D58 1.21764 -0.00002 -0.00151 0.00093 -0.00058 1.21706 D59 -0.92482 -0.00001 -0.00174 0.00079 -0.00095 -0.92577 D60 -2.94764 -0.00000 -0.00179 0.00108 -0.00071 -2.94835 D61 -3.01531 0.00003 -0.00156 0.00157 0.00000 -3.01531 D62 1.12542 0.00004 -0.00179 0.00142 -0.00037 1.12505 D63 -0.89740 0.00005 -0.00185 0.00171 -0.00013 -0.89753 D64 -1.02975 0.00006 0.00443 0.00569 0.01012 -1.01963 D65 3.13503 0.00008 0.00486 0.00546 0.01031 -3.13785 D66 1.08055 0.00003 0.00496 0.00511 0.01007 1.09062 D67 -1.16552 0.00003 0.00172 -0.00075 0.00098 -1.16454 D68 0.94905 0.00002 0.00204 -0.00097 0.00107 0.95012 D69 3.03092 0.00004 0.00226 -0.00096 0.00130 3.03222 D70 0.98660 0.00000 0.00177 -0.00074 0.00103 0.98763 D71 3.10117 -0.00001 0.00209 -0.00097 0.00112 3.10230 D72 -1.10014 0.00001 0.00230 -0.00095 0.00135 -1.09879 D73 3.03636 -0.00001 0.00185 -0.00124 0.00061 3.03697 D74 -1.13225 -0.00003 0.00217 -0.00147 0.00070 -1.13155 D75 0.94962 -0.00001 0.00238 -0.00145 0.00093 0.95054 D76 -3.12787 -0.00003 0.00068 -0.00021 0.00047 -3.12740 D77 -1.04448 -0.00003 0.00039 -0.00003 0.00036 -1.04411 D78 1.07277 -0.00003 0.00076 -0.00025 0.00051 1.07327 D79 1.03096 0.00001 0.00100 -0.00066 0.00034 1.03129 D80 3.11435 0.00001 0.00071 -0.00048 0.00023 3.11458 D81 -1.05160 0.00001 0.00108 -0.00070 0.00038 -1.05122 D82 -1.00404 0.00001 0.00060 0.00001 0.00061 -1.00343 D83 1.07935 0.00001 0.00031 0.00020 0.00051 1.07985 D84 -3.08660 0.00001 0.00068 -0.00003 0.00065 -3.08595 D85 -0.93283 0.00000 0.00265 -0.00272 -0.00007 -0.93290 D86 1.18154 0.00000 0.00290 -0.00294 -0.00004 1.18149 D87 -3.01487 -0.00001 0.00238 -0.00275 -0.00037 -3.01523 D88 1.14841 0.00000 0.00240 -0.00212 0.00028 1.14869 D89 -3.02041 -0.00000 0.00265 -0.00234 0.00031 -3.02011 D90 -0.93363 -0.00001 0.00213 -0.00215 -0.00002 -0.93365 D91 -3.08438 -0.00001 0.00249 -0.00260 -0.00011 -3.08449 D92 -0.97002 -0.00001 0.00274 -0.00283 -0.00009 -0.97010 D93 1.11677 -0.00002 0.00222 -0.00263 -0.00041 1.11636 Item Value Threshold Converged? Maximum Force 0.000703 0.000450 NO RMS Force 0.000071 0.000300 YES Maximum Displacement 0.013235 0.001800 NO RMS Displacement 0.001669 0.001200 NO Predicted change in Energy=-2.486890D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029121 0.036787 0.013984 2 6 0 0.008927 -0.007049 1.554425 3 6 0 1.480759 -0.050159 2.011096 4 6 0 2.287336 1.131207 1.457457 5 6 0 2.221114 1.226634 -0.068248 6 6 0 0.774409 1.216342 -0.549423 7 1 0 0.765048 1.194706 -1.642319 8 1 0 0.307991 2.159660 -0.243676 9 8 0 2.879576 0.114585 -0.699484 10 1 0 3.797834 0.095738 -0.408951 11 1 0 2.703320 2.156582 -0.397481 12 1 0 1.905281 2.070230 1.875929 13 1 0 3.333763 1.058626 1.777082 14 1 0 1.942018 -0.981628 1.671182 15 1 0 1.550861 -0.040506 3.100459 16 1 0 -0.408719 0.946681 1.911867 17 6 0 -0.894418 -1.117032 2.191882 18 6 0 -0.877423 -0.984507 3.727880 19 1 0 0.102900 -1.206587 4.152694 20 1 0 -1.160490 0.025072 4.040949 21 1 0 -1.589920 -1.681930 4.176507 22 6 0 -0.434462 -2.536668 1.812779 23 1 0 -1.097617 -3.279777 2.264580 24 1 0 -0.453200 -2.695892 0.732601 25 1 0 0.577526 -2.745265 2.166319 26 6 0 -2.353458 -0.930873 1.729988 27 1 0 -2.705112 0.086338 1.927634 28 1 0 -2.478615 -1.129486 0.664394 29 1 0 -3.011428 -1.618748 2.267743 30 1 0 0.378800 -0.892174 -0.393164 31 1 0 -1.056818 0.116763 -0.345342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541534 0.000000 3 C 2.505145 1.541654 0.000000 4 C 2.940636 2.548760 1.533853 0.000000 5 C 2.546774 3.008124 2.549901 1.530120 0.000000 6 C 1.534418 2.551240 2.942653 2.514709 1.524661 7 H 2.171364 3.497872 3.925477 3.453984 2.144493 8 H 2.164861 2.831472 3.367890 2.805241 2.135733 9 O 2.995932 3.651784 3.054680 2.456963 1.438293 10 H 3.850705 4.268633 3.353617 2.614819 1.970038 11 H 3.482681 3.968751 3.487922 2.159915 1.098053 12 H 3.368032 2.831008 2.166688 1.096745 2.142715 13 H 3.932131 3.498539 2.172047 1.096557 2.161355 14 H 2.769270 2.168012 1.093588 2.151510 2.824878 15 H 3.468233 2.183781 1.091659 2.148200 3.477871 16 H 2.138683 1.100815 2.138613 2.740301 3.303824 17 C 2.612140 1.566667 2.610052 3.964532 4.506385 18 C 3.944069 2.542626 3.062904 4.432467 5.375934 19 H 4.323462 2.863342 2.796831 4.183460 5.312603 20 H 4.182891 2.747975 3.331990 4.448086 5.455684 21 H 4.766202 3.498122 4.096432 5.508183 6.403255 22 C 3.165854 2.581146 3.144858 4.581238 4.975218 23 H 4.148067 3.526969 4.140376 5.618375 6.063316 24 H 2.857234 2.849357 3.517763 4.762630 4.814513 25 H 3.569367 2.862787 2.846669 4.295692 4.844652 26 C 3.046896 2.542663 3.944097 5.085608 5.367979 27 H 3.290203 2.741170 4.188927 5.122241 5.436131 28 H 2.789847 2.870520 4.319166 5.334226 5.308062 29 H 4.088323 3.496990 4.765090 6.024592 6.397855 30 H 1.093224 2.171027 2.775566 3.340865 2.826489 31 H 1.091638 2.181801 3.466982 3.932245 3.471806 6 7 8 9 10 6 C 0.000000 7 H 1.093150 0.000000 8 H 1.095845 1.759613 0.000000 9 O 2.380780 2.554766 3.317099 0.000000 10 H 3.227473 3.453508 4.057843 0.963307 0.000000 11 H 2.151240 2.496342 2.400264 2.071720 2.333488 12 H 2.808973 3.800624 2.655572 3.377359 3.563854 13 H 3.462339 4.278916 3.801452 2.689030 2.433363 14 H 3.335486 4.135333 4.025471 2.775024 2.988599 15 H 3.937535 4.963587 4.191503 4.028536 4.169342 16 H 2.744168 3.751198 2.575142 4.280704 4.879077 17 C 3.967918 4.774836 4.256106 4.911203 5.500216 18 C 5.086021 6.023763 5.202331 5.909704 6.335482 19 H 5.332111 6.307680 5.540916 5.744481 6.013085 20 H 5.121959 6.113532 5.007086 6.229113 6.662700 21 H 6.026977 6.905045 6.156127 6.854134 7.294822 22 C 4.596352 5.224909 5.180322 4.931881 5.456920 23 H 5.624783 6.225302 6.152605 6.010444 6.519763 24 H 4.296066 4.718170 5.010880 4.588796 5.212258 25 H 4.807114 5.483089 5.471656 4.657360 5.007365 26 C 4.426036 5.061187 4.531010 5.863443 6.592979 27 H 4.418120 5.100495 4.253473 6.171814 6.909994 28 H 4.190277 4.609137 4.405478 5.667282 6.484369 29 H 5.505154 6.120938 5.621577 6.820030 7.514666 30 H 2.150991 2.462650 3.056313 2.713167 3.558934 31 H 2.145720 2.482600 2.458956 3.952293 4.855114 11 12 13 14 15 11 H 0.000000 12 H 2.410958 0.000000 13 H 2.516285 1.753190 0.000000 14 H 3.835011 3.058939 2.472005 0.000000 15 H 4.288466 2.465825 2.477531 1.755433 0.000000 16 H 4.059771 2.572596 3.746581 3.049962 2.495444 17 C 5.510451 4.254031 4.773161 2.887010 2.822022 18 C 6.301330 4.528198 5.070906 3.489879 2.679805 19 H 6.227133 4.378329 4.605779 3.096912 2.136243 20 H 6.258755 4.274217 5.137279 4.031723 2.870582 21 H 7.354417 5.620302 6.124585 4.386531 3.703600 22 C 6.062798 5.167387 5.208352 2.843564 3.439542 23 H 7.147565 6.147440 6.220653 3.856551 4.266849 24 H 5.898068 5.439260 5.434008 3.091392 4.083392 25 H 5.926228 5.003624 4.713590 2.284166 3.022535 26 C 6.295197 5.211983 6.025347 4.296178 4.232570 27 H 6.240448 5.019384 6.118498 4.775157 4.416436 28 H 6.227220 5.560983 6.309488 4.536240 4.832904 29 H 7.349481 6.159229 6.904385 5.029754 4.898851 30 H 3.833839 4.031720 4.152998 2.590980 3.782124 31 H 4.278109 4.186180 4.966789 3.777016 4.324149 16 17 18 19 20 16 H 0.000000 17 C 2.138510 0.000000 18 C 2.692039 1.541798 0.000000 19 H 3.149543 2.201692 1.091247 0.000000 20 H 2.438752 2.189575 1.094252 1.767943 0.000000 21 H 3.665164 2.177514 1.093306 1.758453 1.765401 22 C 3.484854 1.539690 2.504602 2.744646 3.471940 23 H 4.296735 2.173486 2.730933 3.050301 3.752527 24 H 3.828967 2.194761 3.475702 3.771514 4.341552 25 H 3.829868 2.195089 2.766878 2.557046 3.769575 26 C 2.709298 1.541687 2.484578 3.461100 2.770838 27 H 2.452317 2.190100 2.779936 3.808868 2.618341 28 H 3.186083 2.200694 3.459737 4.340322 3.804152 29 H 3.671807 2.176971 2.662375 3.663599 3.045057 30 H 3.052007 2.890348 4.309249 4.565063 4.782479 31 H 2.490741 2.825975 4.223283 4.829962 4.388474 21 22 23 24 25 21 H 0.000000 22 C 2.766382 0.000000 23 H 2.539870 1.093668 0.000000 24 H 3.765733 1.092011 1.761577 0.000000 25 H 3.141553 1.092073 1.761097 1.766461 0.000000 26 C 2.670681 2.503593 2.716666 2.778679 3.474632 27 H 3.070482 3.471196 3.745437 3.773595 4.341734 28 H 3.664684 2.734503 3.015211 2.561364 3.769153 29 H 2.380768 2.773143 2.534107 3.171976 3.762967 30 H 5.038002 2.869136 3.865754 2.283193 3.166132 31 H 4.895571 3.476422 4.283672 3.072027 4.143758 26 27 28 29 30 26 C 0.000000 27 H 1.094277 0.000000 28 H 1.091147 1.767853 0.000000 29 H 1.093288 1.765453 1.758976 0.000000 30 H 3.460420 3.981721 3.056070 4.370582 0.000000 31 H 2.661919 2.807885 2.143411 3.696040 1.755347 31 31 H 0.000000 Stoichiometry C10H20O Framework group C1[X(C10H20O)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.390984 -1.255483 -0.003063 2 6 0 -0.405897 -0.005233 -0.425179 3 6 0 0.395540 1.249559 -0.025312 4 6 0 1.805552 1.245402 -0.629095 5 6 0 2.598054 -0.012397 -0.266950 6 6 0 1.803076 -1.269174 -0.603271 7 1 0 2.357013 -2.143240 -0.250937 8 1 0 1.739124 -1.348864 -1.694342 9 8 0 2.893015 -0.068209 1.139667 10 1 0 3.393768 0.718762 1.380259 11 1 0 3.542406 -0.023201 -0.827130 12 1 0 1.741518 1.306559 -1.722259 13 1 0 2.358809 2.135321 -0.306004 14 1 0 0.479033 1.298438 1.063988 15 1 0 -0.118307 2.158050 -0.345195 16 1 0 -0.456965 -0.014773 -1.524768 17 6 0 -1.896685 0.004006 0.056396 18 6 0 -2.625740 1.230337 -0.528181 19 1 0 -2.243364 2.170465 -0.127223 20 1 0 -2.531215 1.264422 -1.617810 21 1 0 -3.691861 1.186814 -0.289835 22 6 0 -2.016940 0.042124 1.590909 23 1 0 -3.070093 0.032934 1.885690 24 1 0 -1.539322 -0.821518 2.058339 25 1 0 -1.568392 0.944112 2.012627 26 6 0 -2.620758 -1.253421 -0.464558 27 1 0 -2.511858 -1.352939 -1.548845 28 1 0 -2.245380 -2.168077 -0.002934 29 1 0 -3.689790 -1.193503 -0.243518 30 1 0 0.472329 -1.292436 1.086504 31 1 0 -0.124680 -2.165983 -0.314117 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9735191 0.6628219 0.6172455 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 417 symmetry adapted basis functions of A symmetry. 417 basis functions, 622 primitive gaussians, 439 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 695.3226747450 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 417 RedAO= T EigKep= 3.52D-06 NBF= 417 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 417 Initial guess from the checkpoint file: "/scratch/webmo-13362/672881/Gau-4543.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000169 0.000018 0.000013 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -468.488441474 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000079619 -0.000029139 -0.000133754 2 6 -0.000075256 0.000001744 0.000089560 3 6 0.000019058 -0.000071668 0.000056080 4 6 0.000064712 0.000135003 0.000126385 5 6 0.000289389 -0.000345623 -0.000331571 6 6 -0.000055758 0.000011740 -0.000062257 7 1 -0.000048409 -0.000003786 0.000065748 8 1 0.000035789 -0.000010820 -0.000015885 9 8 -0.000265439 0.000451349 0.000159910 10 1 0.000095540 -0.000056216 0.000054291 11 1 -0.000054595 -0.000041380 0.000072641 12 1 0.000028844 -0.000079303 -0.000076112 13 1 -0.000064170 -0.000019088 -0.000007131 14 1 -0.000013443 0.000034239 0.000041742 15 1 -0.000018490 -0.000009051 -0.000040548 16 1 0.000031841 -0.000031301 -0.000018646 17 6 0.000018863 0.000059912 -0.000002350 18 6 -0.000008813 -0.000033654 0.000043856 19 1 -0.000016863 0.000036317 -0.000031172 20 1 0.000031121 -0.000048059 0.000004639 21 1 0.000012751 0.000033640 -0.000044804 22 6 0.000007853 -0.000067616 -0.000013955 23 1 0.000029313 0.000037233 -0.000003195 24 1 0.000012818 0.000002121 0.000055698 25 1 -0.000026202 0.000009029 -0.000037933 26 6 -0.000082095 -0.000018466 -0.000025450 27 1 0.000017418 -0.000051748 -0.000010879 28 1 -0.000001249 0.000036638 0.000068556 29 1 0.000034492 0.000021012 -0.000020420 30 1 -0.000008479 0.000069863 0.000010055 31 1 0.000089079 -0.000022922 0.000026900 ------------------------------------------------------------------- Cartesian Forces: Max 0.000451349 RMS 0.000094259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000472768 RMS 0.000045343 Search for a local minimum. Step number 8 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -3.20D-06 DEPred=-2.49D-06 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 1.94D-02 DXNew= 9.7365D-01 5.8219D-02 Trust test= 1.29D+00 RLast= 1.94D-02 DXMaxT set to 5.79D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00159 0.00233 0.00257 0.00350 0.00372 Eigenvalues --- 0.00476 0.00493 0.00590 0.01804 0.01911 Eigenvalues --- 0.03334 0.03649 0.03764 0.04376 0.04517 Eigenvalues --- 0.04703 0.04803 0.04840 0.04915 0.05083 Eigenvalues --- 0.05259 0.05306 0.05337 0.05406 0.05481 Eigenvalues --- 0.05495 0.05509 0.05527 0.05911 0.06251 Eigenvalues --- 0.06499 0.07916 0.08168 0.08234 0.08344 Eigenvalues --- 0.08392 0.08436 0.09562 0.12382 0.13582 Eigenvalues --- 0.14554 0.15073 0.15475 0.15929 0.15988 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16025 Eigenvalues --- 0.16056 0.16097 0.16390 0.16800 0.20635 Eigenvalues --- 0.20687 0.26661 0.27037 0.27519 0.27580 Eigenvalues --- 0.27928 0.28214 0.28374 0.28702 0.28865 Eigenvalues --- 0.30131 0.31633 0.31874 0.31912 0.31976 Eigenvalues --- 0.32015 0.32104 0.32135 0.32181 0.32184 Eigenvalues --- 0.32185 0.32191 0.32199 0.32263 0.32292 Eigenvalues --- 0.32301 0.32334 0.32523 0.32831 0.33535 Eigenvalues --- 0.43462 0.59449 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-3.28438447D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.13577 -0.83180 -0.55941 -0.03493 0.14912 RFO-DIIS coefs: 0.19053 -0.04928 Iteration 1 RMS(Cart)= 0.00456138 RMS(Int)= 0.00000863 Iteration 2 RMS(Cart)= 0.00001029 RMS(Int)= 0.00000151 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91308 0.00010 0.00013 0.00018 0.00031 2.91338 R2 2.89963 0.00001 0.00012 -0.00011 0.00001 2.89964 R3 2.06589 -0.00007 -0.00064 0.00042 -0.00022 2.06568 R4 2.06290 -0.00009 -0.00059 0.00034 -0.00024 2.06265 R5 2.91330 0.00001 -0.00015 0.00014 -0.00001 2.91329 R6 2.08024 -0.00005 -0.00014 0.00003 -0.00011 2.08013 R7 2.96057 -0.00004 -0.00144 0.00079 -0.00065 2.95992 R8 2.89856 0.00004 0.00065 -0.00035 0.00030 2.89887 R9 2.06658 -0.00005 -0.00047 0.00035 -0.00012 2.06647 R10 2.06294 -0.00004 -0.00047 0.00036 -0.00012 2.06282 R11 2.89151 0.00006 0.00075 -0.00025 0.00051 2.89201 R12 2.07255 -0.00011 -0.00094 0.00054 -0.00040 2.07214 R13 2.07219 -0.00006 -0.00050 0.00030 -0.00020 2.07199 R14 2.88119 0.00009 -0.00005 0.00026 0.00021 2.88140 R15 2.71798 -0.00047 -0.00262 0.00066 -0.00196 2.71602 R16 2.07502 -0.00008 -0.00026 0.00013 -0.00013 2.07489 R17 2.06575 -0.00006 -0.00053 0.00034 -0.00019 2.06556 R18 2.07085 -0.00003 -0.00051 0.00044 -0.00007 2.07078 R19 1.82039 0.00011 0.00020 -0.00005 0.00016 1.82055 R20 2.91358 -0.00003 -0.00049 0.00037 -0.00012 2.91345 R21 2.90959 0.00002 -0.00038 0.00045 0.00007 2.90966 R22 2.91337 0.00003 -0.00021 0.00025 0.00004 2.91341 R23 2.06216 -0.00004 -0.00033 0.00026 -0.00007 2.06209 R24 2.06784 -0.00005 -0.00050 0.00038 -0.00013 2.06771 R25 2.06605 -0.00005 -0.00039 0.00025 -0.00014 2.06591 R26 2.06673 -0.00004 -0.00039 0.00026 -0.00012 2.06661 R27 2.06360 -0.00006 -0.00044 0.00028 -0.00016 2.06344 R28 2.06372 -0.00004 -0.00036 0.00029 -0.00007 2.06365 R29 2.06788 -0.00005 -0.00054 0.00037 -0.00017 2.06772 R30 2.06197 -0.00007 -0.00034 0.00020 -0.00013 2.06184 R31 2.06601 -0.00004 -0.00039 0.00025 -0.00014 2.06588 A1 1.95611 -0.00001 0.00005 -0.00005 -0.00000 1.95611 A2 1.91643 0.00002 0.00061 -0.00048 0.00013 1.91656 A3 1.93291 -0.00001 -0.00021 0.00026 0.00005 1.93296 A4 1.89766 -0.00002 -0.00054 0.00012 -0.00042 1.89724 A5 1.89211 0.00002 0.00065 -0.00030 0.00035 1.89246 A6 1.86601 -0.00000 -0.00059 0.00047 -0.00012 1.86590 A7 1.89692 0.00002 0.00017 -0.00008 0.00010 1.89701 A8 1.86552 -0.00002 -0.00046 0.00037 -0.00009 1.86543 A9 1.99601 0.00005 -0.00007 0.00014 0.00007 1.99608 A10 1.86529 -0.00000 -0.00061 0.00023 -0.00038 1.86491 A11 1.99341 -0.00007 0.00007 -0.00020 -0.00013 1.99329 A12 1.83688 0.00002 0.00082 -0.00042 0.00040 1.83728 A13 1.95366 -0.00001 0.00047 -0.00042 0.00004 1.95370 A14 1.91179 0.00002 0.00070 -0.00035 0.00035 1.91215 A15 1.93548 -0.00002 -0.00057 0.00028 -0.00028 1.93520 A16 1.89867 0.00000 0.00088 -0.00042 0.00046 1.89913 A17 1.89611 0.00002 -0.00061 0.00037 -0.00025 1.89587 A18 1.86567 -0.00001 -0.00090 0.00057 -0.00033 1.86533 A19 1.96620 0.00002 0.00034 0.00016 0.00049 1.96669 A20 1.91615 0.00001 -0.00062 0.00047 -0.00015 1.91600 A21 1.92370 -0.00002 -0.00023 -0.00007 -0.00029 1.92340 A22 1.88808 -0.00004 -0.00004 -0.00027 -0.00030 1.88777 A23 1.91353 0.00001 0.00053 -0.00047 0.00007 1.91360 A24 1.85239 0.00001 0.00000 0.00017 0.00017 1.85256 A25 1.93406 -0.00002 -0.00050 0.00006 -0.00045 1.93362 A26 1.94935 0.00000 0.00009 0.00037 0.00046 1.94981 A27 1.91005 -0.00002 -0.00102 0.00007 -0.00095 1.90910 A28 1.86573 0.00003 0.00125 -0.00055 0.00071 1.86644 A29 1.90475 0.00001 0.00007 -0.00033 -0.00026 1.90450 A30 1.89882 0.00000 0.00017 0.00035 0.00052 1.89934 A31 1.96731 -0.00000 0.00006 -0.00009 -0.00004 1.96727 A32 1.92559 -0.00002 -0.00030 -0.00006 -0.00036 1.92523 A33 1.91389 0.00002 -0.00015 0.00043 0.00028 1.91417 A34 1.90052 0.00003 0.00187 -0.00116 0.00071 1.90123 A35 1.88599 -0.00002 -0.00076 0.00044 -0.00031 1.88568 A36 1.86746 -0.00001 -0.00076 0.00047 -0.00029 1.86717 A37 1.89564 0.00006 0.00130 -0.00053 0.00077 1.89641 A38 1.91570 -0.00001 0.00078 -0.00051 0.00027 1.91596 A39 1.96148 -0.00001 0.00008 -0.00011 -0.00003 1.96145 A40 1.91584 0.00003 0.00059 -0.00044 0.00015 1.91599 A41 1.89785 -0.00000 -0.00072 0.00037 -0.00035 1.89750 A42 1.87395 -0.00001 -0.00029 0.00024 -0.00005 1.87390 A43 1.89683 0.00000 -0.00047 0.00048 0.00001 1.89684 A44 1.96085 -0.00002 0.00019 -0.00021 -0.00002 1.96083 A45 1.94065 0.00003 0.00085 -0.00048 0.00038 1.94102 A46 1.92493 -0.00003 0.00034 -0.00045 -0.00011 1.92483 A47 1.88470 -0.00002 -0.00058 0.00024 -0.00033 1.88437 A48 1.87118 0.00004 -0.00062 0.00074 0.00012 1.87130 A49 1.87817 0.00000 -0.00027 0.00022 -0.00005 1.87812 A50 1.92158 -0.00002 0.00021 -0.00023 -0.00002 1.92156 A51 1.95289 0.00001 0.00070 -0.00043 0.00027 1.95316 A52 1.95329 0.00001 0.00059 -0.00043 0.00017 1.95346 A53 1.87460 0.00001 -0.00054 0.00050 -0.00004 1.87456 A54 1.87378 0.00001 -0.00045 0.00038 -0.00007 1.87371 A55 1.88418 -0.00002 -0.00062 0.00029 -0.00033 1.88384 A56 1.94149 -0.00000 0.00075 -0.00067 0.00008 1.94157 A57 1.95969 0.00002 0.00023 0.00001 0.00024 1.95993 A58 1.92434 -0.00001 0.00063 -0.00057 0.00007 1.92441 A59 1.88465 -0.00001 -0.00068 0.00037 -0.00031 1.88434 A60 1.87824 0.00001 -0.00027 0.00024 -0.00003 1.87822 A61 1.87213 0.00000 -0.00076 0.00068 -0.00007 1.87206 D1 -0.97845 -0.00000 0.00030 -0.00042 -0.00012 -0.97857 D2 1.02896 -0.00000 -0.00056 -0.00000 -0.00056 1.02840 D3 3.05439 0.00003 0.00011 -0.00020 -0.00008 3.05431 D4 1.13255 -0.00002 0.00006 -0.00063 -0.00057 1.13198 D5 3.13996 -0.00002 -0.00080 -0.00021 -0.00101 3.13895 D6 -1.11780 0.00001 -0.00013 -0.00041 -0.00053 -1.11833 D7 -3.09385 -0.00001 -0.00041 -0.00019 -0.00060 -3.09445 D8 -1.08644 -0.00001 -0.00127 0.00023 -0.00104 -1.08748 D9 0.93899 0.00002 -0.00060 0.00003 -0.00056 0.93842 D10 0.96922 -0.00000 0.00100 -0.00023 0.00077 0.96999 D11 3.09796 0.00002 0.00323 -0.00183 0.00139 3.09935 D12 -1.13262 0.00001 0.00202 -0.00103 0.00099 -1.13163 D13 -1.15258 -0.00001 0.00058 0.00032 0.00090 -1.15168 D14 0.97616 0.00001 0.00281 -0.00128 0.00152 0.97768 D15 3.02876 0.00000 0.00160 -0.00048 0.00112 3.02988 D16 3.10796 -0.00000 0.00121 -0.00014 0.00108 3.10904 D17 -1.04649 0.00002 0.00344 -0.00174 0.00170 -1.04478 D18 1.00612 0.00001 0.00224 -0.00094 0.00130 1.00742 D19 0.98023 -0.00002 -0.00134 0.00059 -0.00076 0.97947 D20 -1.12726 -0.00002 -0.00323 0.00163 -0.00160 -1.12886 D21 3.10087 -0.00001 -0.00221 0.00097 -0.00124 3.09963 D22 -1.02734 -0.00000 -0.00058 0.00008 -0.00051 -1.02784 D23 -3.13482 -0.00001 -0.00247 0.00111 -0.00135 -3.13617 D24 1.09331 -0.00000 -0.00145 0.00046 -0.00099 1.09232 D25 -3.05117 0.00001 -0.00124 0.00056 -0.00068 -3.05185 D26 1.12453 0.00001 -0.00312 0.00160 -0.00153 1.12301 D27 -0.93052 0.00002 -0.00210 0.00094 -0.00117 -0.93169 D28 -3.05228 -0.00002 -0.00574 -0.00056 -0.00629 -3.05857 D29 1.11661 -0.00000 -0.00541 -0.00059 -0.00600 1.11061 D30 -0.99649 -0.00002 -0.00528 -0.00082 -0.00610 -1.00259 D31 1.02997 -0.00004 -0.00598 -0.00040 -0.00638 1.02359 D32 -1.08433 -0.00002 -0.00565 -0.00044 -0.00609 -1.09042 D33 3.08575 -0.00003 -0.00552 -0.00067 -0.00619 3.07957 D34 -1.01032 -0.00001 -0.00580 -0.00030 -0.00610 -1.01642 D35 -3.12462 0.00001 -0.00547 -0.00034 -0.00581 -3.13043 D36 1.04547 -0.00001 -0.00534 -0.00057 -0.00591 1.03956 D37 -0.97225 -0.00000 0.00119 -0.00052 0.00067 -0.97158 D38 1.13309 -0.00002 0.00093 -0.00042 0.00051 1.13360 D39 -3.11564 -0.00001 0.00043 0.00002 0.00045 -3.11518 D40 1.14283 0.00001 0.00296 -0.00150 0.00145 1.14429 D41 -3.03501 -0.00001 0.00270 -0.00141 0.00129 -3.03373 D42 -1.00056 0.00000 0.00220 -0.00096 0.00124 -0.99932 D43 -3.11541 0.00002 0.00202 -0.00086 0.00117 -3.11424 D44 -1.01007 -0.00001 0.00177 -0.00076 0.00100 -1.00907 D45 1.02439 0.00000 0.00127 -0.00031 0.00095 1.02534 D46 0.91339 0.00001 -0.00032 0.00013 -0.00019 0.91320 D47 -1.16475 -0.00001 -0.00163 0.00054 -0.00109 -1.16583 D48 3.01474 -0.00000 -0.00122 -0.00019 -0.00140 3.01334 D49 -1.20797 0.00001 0.00027 -0.00037 -0.00010 -1.20807 D50 2.99708 -0.00002 -0.00103 0.00004 -0.00100 2.99608 D51 0.89338 -0.00001 -0.00062 -0.00069 -0.00131 0.89207 D52 3.06246 0.00000 0.00001 -0.00018 -0.00018 3.06229 D53 0.98432 -0.00002 -0.00130 0.00023 -0.00107 0.98325 D54 -1.11937 -0.00001 -0.00089 -0.00050 -0.00139 -1.12076 D55 -0.91081 -0.00001 -0.00079 0.00038 -0.00041 -0.91122 D56 -3.05364 -0.00000 -0.00179 0.00136 -0.00043 -3.05407 D57 1.20697 -0.00000 -0.00147 0.00117 -0.00029 1.20668 D58 1.21706 -0.00000 -0.00018 0.00052 0.00034 1.21740 D59 -0.92577 0.00001 -0.00118 0.00150 0.00032 -0.92545 D60 -2.94835 0.00001 -0.00085 0.00131 0.00046 -2.94789 D61 -3.01531 0.00002 0.00075 0.00047 0.00121 -3.01410 D62 1.12505 0.00003 -0.00025 0.00144 0.00119 1.12624 D63 -0.89753 0.00003 0.00008 0.00126 0.00133 -0.89620 D64 -1.01963 0.00004 0.00618 0.00148 0.00766 -1.01197 D65 -3.13785 0.00004 0.00593 0.00154 0.00747 -3.13038 D66 1.09062 0.00001 0.00507 0.00204 0.00711 1.09774 D67 -1.16454 0.00002 -0.00064 -0.00086 -0.00149 -1.16603 D68 0.95012 0.00001 -0.00063 -0.00103 -0.00166 0.94846 D69 3.03222 0.00001 -0.00020 -0.00136 -0.00156 3.03066 D70 0.98763 0.00000 -0.00051 -0.00108 -0.00160 0.98604 D71 3.10230 -0.00001 -0.00051 -0.00126 -0.00177 3.10053 D72 -1.09879 -0.00001 -0.00008 -0.00158 -0.00166 -1.10045 D73 3.03697 -0.00000 -0.00161 -0.00019 -0.00180 3.03517 D74 -1.13155 -0.00001 -0.00161 -0.00036 -0.00197 -1.13352 D75 0.95054 -0.00001 -0.00117 -0.00069 -0.00186 0.94868 D76 -3.12740 -0.00003 -0.00292 -0.00159 -0.00451 -3.13191 D77 -1.04411 -0.00002 -0.00300 -0.00140 -0.00440 -1.04851 D78 1.07327 -0.00003 -0.00288 -0.00164 -0.00452 1.06876 D79 1.03129 -0.00000 -0.00345 -0.00113 -0.00458 1.02671 D80 3.11458 0.00000 -0.00353 -0.00094 -0.00447 3.11011 D81 -1.05122 -0.00000 -0.00341 -0.00118 -0.00458 -1.05581 D82 -1.00343 0.00000 -0.00245 -0.00188 -0.00433 -1.00776 D83 1.07985 0.00001 -0.00253 -0.00169 -0.00422 1.07564 D84 -3.08595 0.00000 -0.00241 -0.00193 -0.00434 -3.09028 D85 -0.93290 -0.00000 -0.00358 -0.00026 -0.00384 -0.93674 D86 1.18149 -0.00001 -0.00377 -0.00025 -0.00402 1.17748 D87 -3.01523 0.00000 -0.00414 0.00024 -0.00391 -3.01914 D88 1.14869 -0.00000 -0.00249 -0.00097 -0.00347 1.14522 D89 -3.02011 -0.00001 -0.00268 -0.00097 -0.00364 -3.02375 D90 -0.93365 0.00000 -0.00305 -0.00048 -0.00353 -0.93718 D91 -3.08449 -0.00001 -0.00375 -0.00015 -0.00391 -3.08840 D92 -0.97010 -0.00001 -0.00394 -0.00015 -0.00408 -0.97418 D93 1.11636 -0.00001 -0.00431 0.00034 -0.00397 1.11239 Item Value Threshold Converged? Maximum Force 0.000473 0.000450 NO RMS Force 0.000045 0.000300 YES Maximum Displacement 0.020633 0.001800 NO RMS Displacement 0.004561 0.001200 NO Predicted change in Energy=-1.474028D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027244 0.033963 0.012605 2 6 0 0.008098 -0.006951 1.553352 3 6 0 1.479113 -0.047274 2.012884 4 6 0 2.285581 1.133634 1.457667 5 6 0 2.221816 1.226232 -0.068586 6 6 0 0.775613 1.213620 -0.551556 7 1 0 0.766846 1.190412 -1.644323 8 1 0 0.308103 2.156976 -0.247722 9 8 0 2.882808 0.115333 -0.696834 10 1 0 3.799057 0.093889 -0.399934 11 1 0 2.702754 2.156827 -0.397613 12 1 0 1.902040 2.073021 1.873394 13 1 0 3.331408 1.062467 1.779205 14 1 0 1.942083 -0.979346 1.677175 15 1 0 1.546868 -0.034220 3.102297 16 1 0 -0.411007 0.947062 1.908149 17 6 0 -0.894667 -1.116685 2.191218 18 6 0 -0.873611 -0.987132 3.727354 19 1 0 0.107105 -1.212644 4.149346 20 1 0 -1.152975 0.022482 4.043385 21 1 0 -1.586926 -1.683435 4.176237 22 6 0 -0.437165 -2.536249 1.808741 23 1 0 -1.097232 -3.279432 2.264765 24 1 0 -0.462881 -2.695465 0.728791 25 1 0 0.577124 -2.745032 2.155401 26 6 0 -2.354762 -0.928322 1.733495 27 1 0 -2.706161 0.087694 1.937159 28 1 0 -2.482451 -1.121163 0.667214 29 1 0 -3.011468 -1.619053 2.268985 30 1 0 0.383095 -0.894837 -0.392166 31 1 0 -1.054298 0.111298 -0.348742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541695 0.000000 3 C 2.505359 1.541649 0.000000 4 C 2.940516 2.548925 1.534014 0.000000 5 C 2.546835 3.008649 2.550675 1.530388 0.000000 6 C 1.534421 2.551374 2.942977 2.514633 1.524770 7 H 2.171028 3.497785 3.926111 3.454290 2.145034 8 H 2.165043 2.831333 3.367539 2.804639 2.135573 9 O 2.996385 3.652704 3.056038 2.456723 1.437255 10 H 3.848942 4.265778 3.350187 2.611965 1.969690 11 H 3.482488 3.968548 3.487958 2.159403 1.097983 12 H 3.367852 2.831206 2.166559 1.096532 2.142567 13 H 3.931824 3.498436 2.171895 1.096452 2.161561 14 H 2.770530 2.168221 1.093526 2.151943 2.826749 15 H 3.468238 2.183526 1.091596 2.148112 3.478332 16 H 2.138718 1.100759 2.138277 2.740316 3.304115 17 C 2.612042 1.566322 2.609650 3.964341 4.506488 18 C 3.944405 2.542528 3.059093 4.430533 5.374924 19 H 4.322581 2.864033 2.793737 4.182812 5.311410 20 H 4.185043 2.747584 3.325009 4.443451 5.454038 21 H 4.766329 3.497746 4.093619 5.506615 6.402437 22 C 3.162298 2.580859 3.147824 4.583082 4.975018 23 H 4.146768 3.526612 4.140995 5.618716 6.063136 24 H 2.855254 2.851286 3.526067 4.769413 4.819037 25 H 3.560849 2.860654 2.848121 4.295312 4.839635 26 C 3.050377 2.542535 3.943717 5.085325 5.369792 27 H 3.298998 2.742893 4.188134 5.122635 5.440977 28 H 2.791213 2.868718 4.319497 5.333202 5.308652 29 H 4.090147 3.496968 4.764598 6.024471 6.398996 30 H 1.093109 2.171176 2.775587 3.340064 2.825692 31 H 1.091509 2.181887 3.467072 3.932311 3.471957 6 7 8 9 10 6 C 0.000000 7 H 1.093049 0.000000 8 H 1.095810 1.759314 0.000000 9 O 2.380674 2.555547 3.316491 0.000000 10 H 3.227693 3.456178 4.057863 0.963391 0.000000 11 H 2.151095 2.497195 2.399338 2.071147 2.336150 12 H 2.808521 3.800263 2.654584 3.376466 3.561412 13 H 3.462280 4.279474 3.800890 2.688694 2.430120 14 H 3.337214 4.137799 4.026368 2.778346 2.985728 15 H 3.937332 4.963724 4.190287 4.029950 4.165860 16 H 2.743952 3.750549 2.574644 4.280996 4.876453 17 C 3.967740 4.774379 4.255812 4.912028 5.496417 18 C 5.086484 6.023928 5.204142 5.907584 6.327475 19 H 5.332180 6.306864 5.543370 5.740515 6.002790 20 H 5.123645 6.115537 5.010430 6.226222 6.653630 21 H 6.027150 6.904937 6.157215 6.852803 7.287594 22 C 4.593838 5.221235 5.177917 4.932648 5.453572 23 H 5.623765 6.223766 6.151592 6.011340 6.515640 24 H 4.295824 4.716348 5.009409 4.596371 5.217148 25 H 4.799785 5.473720 5.465990 4.651140 4.997005 26 C 4.428162 5.063904 4.531571 5.867525 6.592869 27 H 4.425399 5.109283 4.259274 6.178612 6.912300 28 H 4.189461 4.609176 4.401192 5.672349 6.486331 29 H 5.506493 6.122314 5.622433 6.822511 7.512692 30 H 2.150597 2.462402 3.056150 2.713269 3.556183 31 H 2.145884 2.481850 2.459906 3.952465 4.853656 11 12 13 14 15 11 H 0.000000 12 H 2.409490 0.000000 13 H 2.516221 1.753051 0.000000 14 H 3.836529 3.058930 2.471768 0.000000 15 H 4.287905 2.465120 2.477474 1.755115 0.000000 16 H 4.059013 2.572777 3.746415 3.049825 2.494430 17 C 5.509933 4.254034 4.772648 2.886217 2.821859 18 C 6.300018 4.528349 5.067379 3.483020 2.675342 19 H 6.226200 4.381478 4.603242 3.087588 2.134927 20 H 6.256560 4.271614 5.130085 4.022684 2.859722 21 H 7.353167 5.620225 6.121744 4.381204 3.700530 22 C 6.062347 5.169278 5.210928 2.846415 3.445261 23 H 7.147102 6.147972 6.220989 3.856564 4.268972 24 H 5.902099 5.444394 5.442614 3.102958 4.093268 25 H 5.921520 5.004854 4.714303 2.282424 3.030762 26 C 6.295891 5.210374 6.024771 4.297517 4.230338 27 H 6.244104 5.018077 6.117791 4.776226 4.411424 28 H 6.226188 5.557107 6.309178 4.540554 4.831820 29 H 7.349854 6.158771 6.903804 5.029625 4.897400 30 H 3.833211 4.030898 4.151921 2.592250 3.782367 31 H 4.278086 4.186428 4.966619 3.777849 4.323992 16 17 18 19 20 16 H 0.000000 17 C 2.138482 0.000000 18 C 2.695295 1.541734 0.000000 19 H 3.155271 2.201595 1.091209 0.000000 20 H 2.442252 2.189737 1.094184 1.767644 0.000000 21 H 3.666950 2.177322 1.093230 1.758439 1.765252 22 C 3.484828 1.539727 2.504262 2.743464 3.471761 23 H 4.296665 2.173457 2.728335 3.045272 3.750897 24 H 3.829044 2.194921 3.475411 3.771450 4.341658 25 H 3.830025 2.195214 2.768733 2.558310 3.770525 26 C 2.706613 1.541710 2.484500 3.460920 2.771987 27 H 2.450935 2.190111 2.778180 3.807770 2.617790 28 H 3.179364 2.200833 3.459883 4.340439 3.804466 29 H 3.671178 2.176986 2.663944 3.664208 3.049119 30 H 3.051990 2.890634 4.307932 4.560976 4.782792 31 H 2.491161 2.825742 4.225371 4.830577 4.394133 21 22 23 24 25 21 H 0.000000 22 C 2.766637 0.000000 23 H 2.537859 1.093603 0.000000 24 H 3.764647 1.091926 1.761430 0.000000 25 H 3.145454 1.092037 1.760969 1.766149 0.000000 26 C 2.669598 2.503652 2.718703 2.776948 3.474823 27 H 3.066440 3.471299 3.746133 3.773385 4.341880 28 H 3.664882 2.736558 3.021445 2.561422 3.769967 29 H 2.381402 2.771301 2.534004 3.166410 3.762808 30 H 5.037179 2.865493 3.864834 2.283524 3.154515 31 H 4.896958 3.470604 4.281275 3.064110 4.134113 26 27 28 29 30 26 C 0.000000 27 H 1.094189 0.000000 28 H 1.091076 1.767524 0.000000 29 H 1.093216 1.765307 1.758814 0.000000 30 H 3.466326 3.991820 3.063472 4.373702 0.000000 31 H 2.666033 2.820382 2.142603 3.698260 1.755076 31 31 H 0.000000 Stoichiometry C10H20O Framework group C1[X(C10H20O)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.391092 -1.255544 -0.002761 2 6 0 -0.406116 -0.005427 -0.425244 3 6 0 0.394994 1.249706 -0.025814 4 6 0 1.805517 1.245277 -0.628809 5 6 0 2.598330 -0.012579 -0.266410 6 6 0 1.803110 -1.269224 -0.603149 7 1 0 2.356379 -2.143872 -0.251525 8 1 0 1.739315 -1.348268 -1.694242 9 8 0 2.894113 -0.068259 1.138978 10 1 0 3.389210 0.721872 1.381246 11 1 0 3.541931 -0.022919 -0.827727 12 1 0 1.741992 1.306172 -1.721805 13 1 0 2.358332 2.135261 -0.305499 14 1 0 0.477311 1.300159 1.063442 15 1 0 -0.118690 2.157691 -0.347179 16 1 0 -0.456771 -0.015119 -1.524795 17 6 0 -1.896562 0.003789 0.056265 18 6 0 -2.623695 1.234572 -0.521138 19 1 0 -2.240769 2.171656 -0.113731 20 1 0 -2.528061 1.276016 -1.610346 21 1 0 -3.690032 1.190494 -0.284215 22 6 0 -2.016718 0.033835 1.591003 23 1 0 -3.069876 0.029506 1.885634 24 1 0 -1.544541 -0.835212 2.053722 25 1 0 -1.562657 0.930484 2.018078 26 6 0 -2.623051 -1.249432 -0.471486 27 1 0 -2.517732 -1.341204 -1.556721 28 1 0 -2.246817 -2.167724 -0.018017 29 1 0 -3.691265 -1.190611 -0.246587 30 1 0 0.473040 -1.291984 1.086663 31 1 0 -0.124611 -2.166162 -0.312950 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9737651 0.6627888 0.6171787 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 417 symmetry adapted basis functions of A symmetry. 417 basis functions, 622 primitive gaussians, 439 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 695.3342592159 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 417 RedAO= T EigKep= 3.52D-06 NBF= 417 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 417 Initial guess from the checkpoint file: "/scratch/webmo-13362/672881/Gau-4543.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001196 -0.000020 0.000112 Ang= -0.14 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -468.488443781 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011337 0.000007997 -0.000020080 2 6 0.000021837 0.000054387 -0.000032859 3 6 0.000042167 0.000030632 0.000023614 4 6 -0.000027869 -0.000040603 0.000011138 5 6 0.000087708 -0.000021806 0.000019799 6 6 -0.000092646 -0.000002579 -0.000005274 7 1 0.000024050 -0.000005153 -0.000006318 8 1 0.000007086 -0.000002344 -0.000000409 9 8 -0.000042878 0.000039218 -0.000029356 10 1 0.000012059 -0.000008961 0.000024203 11 1 -0.000011206 0.000013553 0.000005601 12 1 -0.000001256 0.000016692 -0.000012551 13 1 0.000013835 0.000002935 -0.000000472 14 1 0.000004057 -0.000000843 -0.000013695 15 1 -0.000001681 0.000010015 -0.000018914 16 1 -0.000002730 -0.000015597 0.000006548 17 6 -0.000043992 -0.000039668 0.000024426 18 6 0.000001867 -0.000025859 0.000076073 19 1 -0.000011403 -0.000004674 -0.000024372 20 1 0.000002571 0.000007237 -0.000010117 21 1 -0.000014566 0.000006276 -0.000022353 22 6 0.000016633 -0.000068394 -0.000020432 23 1 -0.000001392 0.000013582 0.000008234 24 1 -0.000006232 0.000018571 0.000004256 25 1 -0.000002067 0.000018424 -0.000001418 26 6 -0.000046200 -0.000011018 -0.000045210 27 1 0.000023076 0.000005108 0.000016506 28 1 0.000017224 0.000004449 0.000017403 29 1 0.000009503 -0.000006081 0.000008987 30 1 0.000012661 0.000001325 0.000014893 31 1 -0.000001551 0.000003178 0.000002150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092646 RMS 0.000025560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000098506 RMS 0.000013705 Search for a local minimum. Step number 9 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -2.31D-06 DEPred=-1.47D-06 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-02 DXNew= 9.7365D-01 9.0005D-02 Trust test= 1.57D+00 RLast= 3.00D-02 DXMaxT set to 5.79D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00138 0.00232 0.00262 0.00278 0.00370 Eigenvalues --- 0.00479 0.00492 0.00586 0.01785 0.01898 Eigenvalues --- 0.03340 0.03675 0.03783 0.04377 0.04534 Eigenvalues --- 0.04704 0.04801 0.04867 0.04969 0.05095 Eigenvalues --- 0.05257 0.05294 0.05332 0.05406 0.05483 Eigenvalues --- 0.05494 0.05502 0.05538 0.05920 0.06276 Eigenvalues --- 0.06492 0.07909 0.08171 0.08245 0.08345 Eigenvalues --- 0.08422 0.08442 0.09555 0.12319 0.13724 Eigenvalues --- 0.14540 0.15073 0.15694 0.15934 0.15973 Eigenvalues --- 0.15992 0.16000 0.16000 0.16002 0.16017 Eigenvalues --- 0.16052 0.16076 0.16502 0.16905 0.20644 Eigenvalues --- 0.20965 0.27011 0.27426 0.27541 0.27629 Eigenvalues --- 0.27970 0.28260 0.28436 0.28628 0.28869 Eigenvalues --- 0.29786 0.31569 0.31871 0.31910 0.32002 Eigenvalues --- 0.32049 0.32089 0.32152 0.32182 0.32183 Eigenvalues --- 0.32185 0.32191 0.32210 0.32277 0.32306 Eigenvalues --- 0.32326 0.32362 0.32428 0.33122 0.36352 Eigenvalues --- 0.39779 0.59093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 RFO step: Lambda=-5.97756565D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.90575 -1.52656 0.82285 -0.34930 0.26629 RFO-DIIS coefs: -0.07740 -0.05049 0.00886 Iteration 1 RMS(Cart)= 0.00274996 RMS(Int)= 0.00000313 Iteration 2 RMS(Cart)= 0.00000375 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91338 0.00001 0.00031 -0.00027 0.00004 2.91342 R2 2.89964 -0.00001 -0.00001 -0.00006 -0.00007 2.89957 R3 2.06568 -0.00000 -0.00004 0.00001 -0.00003 2.06565 R4 2.06265 0.00000 -0.00015 0.00014 -0.00001 2.06265 R5 2.91329 0.00004 0.00015 -0.00007 0.00008 2.91337 R6 2.08013 -0.00001 -0.00011 0.00006 -0.00005 2.08008 R7 2.95992 0.00010 0.00024 -0.00001 0.00023 2.96015 R8 2.89887 -0.00002 0.00007 -0.00011 -0.00005 2.89882 R9 2.06647 0.00001 -0.00002 0.00005 0.00003 2.06650 R10 2.06282 -0.00002 -0.00008 0.00001 -0.00006 2.06276 R11 2.89201 -0.00001 0.00011 -0.00004 0.00008 2.89209 R12 2.07214 0.00001 -0.00014 0.00012 -0.00001 2.07213 R13 2.07199 0.00001 -0.00010 0.00016 0.00005 2.07205 R14 2.88140 0.00004 0.00022 0.00005 0.00027 2.88167 R15 2.71602 -0.00003 -0.00086 0.00042 -0.00044 2.71558 R16 2.07489 0.00000 -0.00018 0.00022 0.00004 2.07493 R17 2.06556 0.00001 -0.00010 0.00012 0.00002 2.06558 R18 2.07078 -0.00001 0.00008 -0.00012 -0.00004 2.07074 R19 1.82055 0.00002 0.00014 -0.00008 0.00006 1.82061 R20 2.91345 0.00002 0.00004 0.00006 0.00010 2.91356 R21 2.90966 0.00002 0.00022 -0.00015 0.00007 2.90973 R22 2.91341 -0.00000 0.00005 -0.00002 0.00003 2.91344 R23 2.06209 -0.00002 -0.00008 0.00003 -0.00005 2.06203 R24 2.06771 0.00001 -0.00001 0.00002 0.00001 2.06772 R25 2.06591 -0.00000 -0.00004 -0.00001 -0.00005 2.06586 R26 2.06661 -0.00000 -0.00004 0.00000 -0.00003 2.06658 R27 2.06344 -0.00001 -0.00006 0.00001 -0.00005 2.06339 R28 2.06365 -0.00001 -0.00003 0.00001 -0.00002 2.06363 R29 2.06772 0.00000 -0.00004 0.00004 -0.00001 2.06771 R30 2.06184 -0.00002 -0.00012 0.00004 -0.00008 2.06175 R31 2.06588 0.00000 -0.00003 0.00001 -0.00002 2.06586 A1 1.95611 0.00001 0.00006 0.00001 0.00007 1.95618 A2 1.91656 -0.00001 -0.00012 -0.00011 -0.00023 1.91633 A3 1.93296 -0.00000 0.00012 -0.00009 0.00004 1.93300 A4 1.89724 0.00001 -0.00020 0.00008 -0.00011 1.89713 A5 1.89246 -0.00001 0.00006 0.00007 0.00013 1.89259 A6 1.86590 0.00001 0.00008 0.00004 0.00012 1.86601 A7 1.89701 -0.00002 -0.00008 -0.00003 -0.00012 1.89690 A8 1.86543 0.00001 0.00002 0.00018 0.00020 1.86564 A9 1.99608 -0.00002 0.00008 -0.00022 -0.00014 1.99593 A10 1.86491 -0.00000 -0.00017 0.00011 -0.00006 1.86485 A11 1.99329 0.00004 0.00008 0.00015 0.00023 1.99351 A12 1.83728 -0.00001 0.00006 -0.00016 -0.00010 1.83718 A13 1.95370 0.00001 -0.00005 -0.00001 -0.00006 1.95364 A14 1.91215 -0.00000 0.00010 -0.00008 0.00002 1.91217 A15 1.93520 -0.00001 -0.00004 0.00000 -0.00004 1.93517 A16 1.89913 -0.00001 0.00006 -0.00001 0.00005 1.89918 A17 1.89587 -0.00000 -0.00008 0.00003 -0.00005 1.89582 A18 1.86533 0.00001 0.00001 0.00008 0.00008 1.86542 A19 1.96669 0.00000 0.00036 -0.00007 0.00029 1.96698 A20 1.91600 0.00001 0.00017 -0.00011 0.00005 1.91605 A21 1.92340 0.00000 -0.00017 0.00018 0.00001 1.92342 A22 1.88777 -0.00001 -0.00042 0.00010 -0.00031 1.88746 A23 1.91360 -0.00001 -0.00013 0.00007 -0.00006 1.91354 A24 1.85256 0.00000 0.00017 -0.00019 -0.00001 1.85255 A25 1.93362 0.00000 -0.00018 0.00017 -0.00001 1.93361 A26 1.94981 0.00002 0.00034 -0.00005 0.00029 1.95010 A27 1.90910 -0.00001 -0.00057 0.00031 -0.00025 1.90885 A28 1.86644 -0.00002 0.00018 -0.00028 -0.00010 1.86633 A29 1.90450 0.00000 -0.00021 0.00010 -0.00011 1.90439 A30 1.89934 0.00001 0.00046 -0.00027 0.00018 1.89952 A31 1.96727 -0.00001 0.00001 -0.00008 -0.00007 1.96721 A32 1.92523 0.00002 -0.00024 0.00023 -0.00000 1.92522 A33 1.91417 0.00000 0.00034 -0.00013 0.00020 1.91437 A34 1.90123 -0.00002 -0.00003 -0.00020 -0.00023 1.90100 A35 1.88568 0.00000 -0.00008 0.00011 0.00002 1.88570 A36 1.86717 0.00000 0.00000 0.00007 0.00008 1.86725 A37 1.89641 -0.00000 0.00019 -0.00006 0.00013 1.89653 A38 1.91596 0.00002 0.00025 -0.00007 0.00018 1.91614 A39 1.96145 0.00000 -0.00001 -0.00000 -0.00001 1.96144 A40 1.91599 -0.00002 0.00002 -0.00026 -0.00024 1.91575 A41 1.89750 -0.00001 -0.00008 0.00007 -0.00001 1.89749 A42 1.87390 -0.00001 -0.00026 0.00027 0.00001 1.87391 A43 1.89684 0.00001 0.00006 0.00001 0.00007 1.89691 A44 1.96083 -0.00002 -0.00009 -0.00006 -0.00014 1.96069 A45 1.94102 -0.00001 0.00004 -0.00008 -0.00004 1.94099 A46 1.92483 -0.00002 -0.00028 0.00010 -0.00018 1.92464 A47 1.88437 0.00002 -0.00009 0.00016 0.00006 1.88443 A48 1.87130 0.00002 0.00039 -0.00013 0.00026 1.87156 A49 1.87812 0.00001 0.00005 0.00001 0.00006 1.87818 A50 1.92156 -0.00002 -0.00012 0.00001 -0.00011 1.92145 A51 1.95316 -0.00002 -0.00002 -0.00011 -0.00014 1.95303 A52 1.95346 -0.00002 -0.00005 -0.00008 -0.00014 1.95332 A53 1.87456 0.00002 0.00021 -0.00002 0.00018 1.87474 A54 1.87371 0.00002 0.00011 0.00003 0.00014 1.87385 A55 1.88384 0.00002 -0.00010 0.00019 0.00009 1.88393 A56 1.94157 -0.00004 -0.00023 -0.00009 -0.00033 1.94124 A57 1.95993 -0.00001 0.00010 -0.00010 0.00000 1.95993 A58 1.92441 -0.00001 -0.00019 0.00014 -0.00005 1.92436 A59 1.88434 0.00002 -0.00002 0.00013 0.00011 1.88445 A60 1.87822 0.00002 0.00009 0.00001 0.00010 1.87832 A61 1.87206 0.00002 0.00027 -0.00008 0.00019 1.87225 D1 -0.97857 0.00000 -0.00014 -0.00026 -0.00040 -0.97897 D2 1.02840 -0.00000 -0.00037 -0.00006 -0.00043 1.02798 D3 3.05431 -0.00002 -0.00024 -0.00026 -0.00049 3.05381 D4 1.13198 0.00001 -0.00043 -0.00022 -0.00066 1.13132 D5 3.13895 -0.00000 -0.00066 -0.00002 -0.00068 3.13827 D6 -1.11833 -0.00002 -0.00053 -0.00022 -0.00075 -1.11908 D7 -3.09445 0.00001 -0.00034 -0.00029 -0.00064 -3.09509 D8 -1.08748 -0.00000 -0.00057 -0.00009 -0.00066 -1.08814 D9 0.93842 -0.00002 -0.00044 -0.00029 -0.00073 0.93770 D10 0.96999 0.00000 0.00024 -0.00005 0.00019 0.97018 D11 3.09935 -0.00001 0.00003 -0.00019 -0.00016 3.09919 D12 -1.13163 0.00000 0.00010 -0.00004 0.00006 -1.13157 D13 -1.15168 0.00001 0.00049 0.00002 0.00051 -1.15117 D14 0.97768 -0.00000 0.00028 -0.00012 0.00016 0.97784 D15 3.02988 0.00001 0.00035 0.00003 0.00038 3.03026 D16 3.10904 0.00000 0.00047 -0.00011 0.00036 3.10940 D17 -1.04478 -0.00001 0.00027 -0.00025 0.00002 -1.04477 D18 1.00742 0.00000 0.00033 -0.00010 0.00024 1.00765 D19 0.97947 -0.00001 -0.00022 0.00027 0.00004 0.97951 D20 -1.12886 0.00000 -0.00034 0.00034 0.00000 -1.12886 D21 3.09963 -0.00000 -0.00039 0.00030 -0.00009 3.09954 D22 -1.02784 -0.00001 -0.00012 0.00002 -0.00010 -1.02795 D23 -3.13617 -0.00000 -0.00024 0.00009 -0.00014 -3.13632 D24 1.09232 -0.00001 -0.00029 0.00005 -0.00023 1.09208 D25 -3.05185 -0.00001 -0.00013 0.00006 -0.00007 -3.05192 D26 1.12301 -0.00000 -0.00025 0.00013 -0.00011 1.12290 D27 -0.93169 -0.00001 -0.00029 0.00009 -0.00020 -0.93189 D28 -3.05857 0.00000 -0.00340 -0.00013 -0.00353 -3.06210 D29 1.11061 -0.00000 -0.00347 -0.00017 -0.00364 1.10697 D30 -1.00259 -0.00001 -0.00356 0.00000 -0.00355 -1.00614 D31 1.02359 0.00000 -0.00341 -0.00002 -0.00344 1.02015 D32 -1.09042 -0.00000 -0.00349 -0.00006 -0.00354 -1.09397 D33 3.07957 -0.00000 -0.00358 0.00011 -0.00346 3.07611 D34 -1.01642 -0.00000 -0.00329 -0.00013 -0.00342 -1.01984 D35 -3.13043 -0.00001 -0.00336 -0.00017 -0.00353 -3.13396 D36 1.03956 -0.00001 -0.00345 0.00000 -0.00345 1.03611 D37 -0.97158 -0.00000 0.00019 0.00005 0.00024 -0.97134 D38 1.13360 -0.00001 0.00001 0.00006 0.00007 1.13367 D39 -3.11518 0.00000 0.00023 -0.00013 0.00010 -3.11509 D40 1.14429 -0.00000 0.00032 -0.00007 0.00026 1.14455 D41 -3.03373 -0.00001 0.00015 -0.00006 0.00009 -3.03363 D42 -0.99932 0.00000 0.00036 -0.00025 0.00012 -0.99920 D43 -3.11424 -0.00000 0.00032 0.00003 0.00036 -3.11388 D44 -1.00907 -0.00001 0.00015 0.00004 0.00019 -1.00888 D45 1.02534 0.00000 0.00036 -0.00015 0.00021 1.02555 D46 0.91320 -0.00000 -0.00020 -0.00024 -0.00044 0.91276 D47 -1.16583 0.00001 -0.00052 0.00003 -0.00049 -1.16633 D48 3.01334 -0.00000 -0.00093 0.00019 -0.00074 3.01260 D49 -1.20807 -0.00001 -0.00035 -0.00013 -0.00048 -1.20854 D50 2.99608 0.00000 -0.00067 0.00014 -0.00053 2.99555 D51 0.89207 -0.00001 -0.00108 0.00030 -0.00078 0.89129 D52 3.06229 -0.00000 -0.00026 -0.00000 -0.00026 3.06203 D53 0.98325 0.00001 -0.00058 0.00027 -0.00031 0.98294 D54 -1.12076 -0.00000 -0.00099 0.00043 -0.00056 -1.12132 D55 -0.91122 0.00000 0.00009 0.00026 0.00035 -0.91087 D56 -3.05407 -0.00000 0.00041 0.00016 0.00057 -3.05350 D57 1.20668 0.00000 0.00047 0.00012 0.00058 1.20726 D58 1.21740 0.00001 0.00051 0.00013 0.00064 1.21804 D59 -0.92545 0.00001 0.00083 0.00003 0.00085 -0.92459 D60 -2.94789 0.00001 0.00088 -0.00001 0.00087 -2.94702 D61 -3.01410 0.00001 0.00104 -0.00030 0.00074 -3.01335 D62 1.12624 0.00000 0.00136 -0.00040 0.00096 1.12720 D63 -0.89620 0.00001 0.00141 -0.00044 0.00097 -0.89523 D64 -1.01197 0.00001 0.00430 0.00005 0.00435 -1.00761 D65 -3.13038 0.00001 0.00421 0.00005 0.00426 -3.12612 D66 1.09774 0.00002 0.00412 0.00023 0.00434 1.10208 D67 -1.16603 -0.00001 -0.00253 -0.00025 -0.00279 -1.16882 D68 0.94846 -0.00001 -0.00269 -0.00014 -0.00283 0.94563 D69 3.03066 -0.00002 -0.00278 -0.00011 -0.00290 3.02777 D70 0.98604 -0.00000 -0.00243 -0.00026 -0.00269 0.98335 D71 3.10053 -0.00000 -0.00258 -0.00015 -0.00273 3.09780 D72 -1.10045 -0.00001 -0.00268 -0.00012 -0.00280 -1.10325 D73 3.03517 0.00000 -0.00254 -0.00006 -0.00260 3.03256 D74 -1.13352 0.00000 -0.00270 0.00005 -0.00265 -1.13617 D75 0.94868 -0.00000 -0.00279 0.00008 -0.00271 0.94597 D76 -3.13191 0.00001 -0.00242 0.00015 -0.00228 -3.13418 D77 -1.04851 0.00001 -0.00226 0.00005 -0.00221 -1.05072 D78 1.06876 0.00001 -0.00245 0.00016 -0.00229 1.06647 D79 1.02671 -0.00001 -0.00268 0.00019 -0.00249 1.02422 D80 3.11011 -0.00001 -0.00252 0.00009 -0.00242 3.10769 D81 -1.05581 -0.00001 -0.00271 0.00020 -0.00250 -1.05831 D82 -1.00776 -0.00000 -0.00235 -0.00018 -0.00253 -1.01030 D83 1.07564 -0.00000 -0.00219 -0.00027 -0.00247 1.07317 D84 -3.09028 -0.00000 -0.00238 -0.00016 -0.00254 -3.09283 D85 -0.93674 -0.00001 -0.00192 -0.00011 -0.00203 -0.93877 D86 1.17748 -0.00001 -0.00204 -0.00008 -0.00212 1.17535 D87 -3.01914 -0.00000 -0.00176 -0.00015 -0.00191 -3.02105 D88 1.14522 0.00000 -0.00176 -0.00018 -0.00195 1.14328 D89 -3.02375 0.00000 -0.00188 -0.00015 -0.00204 -3.02578 D90 -0.93718 0.00001 -0.00160 -0.00022 -0.00182 -0.93900 D91 -3.08840 -0.00000 -0.00197 0.00005 -0.00192 -3.09032 D92 -0.97418 -0.00001 -0.00209 0.00008 -0.00201 -0.97619 D93 1.11239 0.00000 -0.00181 0.00001 -0.00180 1.11059 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.011179 0.001800 NO RMS Displacement 0.002750 0.001200 NO Predicted change in Energy=-2.240007D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025920 0.031966 0.012041 2 6 0 0.007919 -0.007044 1.552892 3 6 0 1.478601 -0.045643 2.013776 4 6 0 2.284521 1.135272 1.457846 5 6 0 2.221964 1.226560 -0.068575 6 6 0 0.776056 1.211840 -0.552819 7 1 0 0.768509 1.187148 -1.645574 8 1 0 0.307329 2.155114 -0.250695 9 8 0 2.884673 0.116308 -0.695624 10 1 0 3.799739 0.093724 -0.395077 11 1 0 2.701873 2.157688 -0.397665 12 1 0 1.899917 2.074844 1.872154 13 1 0 3.330187 1.065340 1.780276 14 1 0 1.942630 -0.977762 1.679610 15 1 0 1.545348 -0.031119 3.103200 16 1 0 -0.412228 0.946992 1.906311 17 6 0 -0.894838 -1.116782 2.191059 18 6 0 -0.871679 -0.988874 3.727358 19 1 0 0.108720 -1.218283 4.147910 20 1 0 -1.147119 0.021417 4.044682 21 1 0 -1.587069 -1.683097 4.176098 22 6 0 -0.439009 -2.536357 1.806488 23 1 0 -1.097652 -3.279438 2.264692 24 1 0 -0.468622 -2.695064 0.726589 25 1 0 0.576475 -2.745323 2.149485 26 6 0 -2.355362 -0.926596 1.735404 27 1 0 -2.705880 0.089023 1.942522 28 1 0 -2.484209 -1.116201 0.668726 29 1 0 -3.011714 -1.618585 2.269684 30 1 0 0.386206 -0.896796 -0.390960 31 1 0 -1.052701 0.107402 -0.350473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541716 0.000000 3 C 2.505304 1.541690 0.000000 4 C 2.940370 2.548889 1.533989 0.000000 5 C 2.546868 3.008808 2.550936 1.530428 0.000000 6 C 1.534384 2.551418 2.943169 2.514777 1.524912 7 H 2.171002 3.497824 3.926174 3.454302 2.144996 8 H 2.165143 2.831519 3.367943 2.805081 2.135699 9 O 2.996574 3.653321 3.056815 2.456808 1.437022 10 H 3.847756 4.264110 3.348086 2.610370 1.969592 11 H 3.482443 3.968390 3.487995 2.159268 1.098004 12 H 3.367821 2.831226 2.166570 1.096524 2.142365 13 H 3.931663 3.498453 2.171906 1.096480 2.161574 14 H 2.770475 2.168285 1.093544 2.151971 2.827227 15 H 3.468159 2.183512 1.091563 2.148030 3.478465 16 H 2.138869 1.100733 2.138248 2.740259 3.304133 17 C 2.612041 1.566443 2.609977 3.964551 4.506844 18 C 3.944743 2.542830 3.057754 4.429929 5.374744 19 H 4.322807 2.865551 2.793955 4.184468 5.312419 20 H 4.185616 2.746623 3.320162 4.439430 5.451785 21 H 4.766340 3.497764 4.093315 5.506478 6.402506 22 C 3.160216 2.580984 3.150215 4.584760 4.975558 23 H 4.145895 3.526685 4.142158 5.619587 6.063662 24 H 2.853639 2.852248 3.531000 4.773469 4.821895 25 H 3.555964 2.859606 2.849653 4.295905 4.837693 26 C 3.052068 2.542437 3.943709 5.084963 5.370506 27 H 3.303361 2.743309 4.187253 5.121879 5.442623 28 H 2.791542 2.867521 4.319620 5.332225 5.308503 29 H 4.090994 3.497004 4.764720 6.024359 6.399506 30 H 1.093096 2.171018 2.774985 3.339309 2.825345 31 H 1.091506 2.181928 3.467071 3.932376 3.472090 6 7 8 9 10 6 C 0.000000 7 H 1.093059 0.000000 8 H 1.095788 1.759356 0.000000 9 O 2.380514 2.554849 3.316232 0.000000 10 H 3.227650 3.456541 4.057968 0.963423 0.000000 11 H 2.151156 2.497423 2.399051 2.071094 2.337790 12 H 2.808617 3.800328 2.655046 3.376254 3.560125 13 H 3.462424 4.279425 3.801332 2.688721 2.428307 14 H 3.337513 4.137903 4.026811 2.779599 2.983499 15 H 3.937415 4.963719 4.190575 4.030706 4.163629 16 H 2.743990 3.750693 2.574878 4.281315 4.874948 17 C 3.967774 4.774365 4.255898 4.913059 5.494768 18 C 5.087051 6.024423 5.205730 5.907146 6.323657 19 H 5.333638 6.307604 5.546799 5.739936 5.998643 20 H 5.123741 6.116172 5.011820 6.223732 6.647412 21 H 6.027245 6.904992 6.157687 6.853321 7.284946 22 C 4.592570 5.219130 5.176768 4.933970 5.452633 23 H 5.623231 6.222791 6.151057 6.012776 6.514372 24 H 4.295347 4.714787 5.008135 4.601205 5.220573 25 H 4.795979 5.468425 5.463294 4.648801 4.992436 26 C 4.428844 5.065323 4.531165 5.869882 6.592820 27 H 4.428467 5.113872 4.261263 6.181815 6.912848 28 H 4.188230 4.608858 4.397672 5.674982 6.487187 29 H 5.506816 6.123027 5.622202 6.824242 7.511913 30 H 2.150471 2.462323 3.056150 2.713215 3.554343 31 H 2.145945 2.481923 2.460236 3.952483 4.852664 11 12 13 14 15 11 H 0.000000 12 H 2.408749 0.000000 13 H 2.516233 1.753058 0.000000 14 H 3.837000 3.058970 2.471783 0.000000 15 H 4.287712 2.465010 2.477499 1.755156 0.000000 16 H 4.058535 2.572786 3.746406 3.049824 2.494263 17 C 5.509988 4.254272 4.772969 2.886543 2.822264 18 C 6.299757 4.528785 5.066222 3.480478 2.673741 19 H 6.227670 4.385446 4.604180 3.084409 2.136511 20 H 6.254025 4.268590 5.124800 4.017271 2.852810 21 H 7.352956 5.620440 6.121542 4.380494 3.700295 22 C 6.062795 5.170886 5.213420 2.849127 3.448964 23 H 7.147508 6.148808 6.222340 3.857895 4.270846 24 H 5.904675 5.447413 5.448104 3.109905 4.098897 25 H 5.919865 5.006237 4.715972 2.282856 3.035653 26 C 6.295905 5.209102 6.024558 4.298659 4.229455 27 H 6.244969 5.016154 6.116668 4.776589 4.408464 28 H 6.225028 5.554418 6.308872 4.542902 4.831294 29 H 7.349833 6.158211 6.903816 5.030344 4.897103 30 H 3.833044 4.030341 4.151056 2.591577 3.781820 31 H 4.278168 4.186747 4.966633 3.777675 4.323992 16 17 18 19 20 16 H 0.000000 17 C 2.138494 0.000000 18 C 2.697199 1.541788 0.000000 19 H 3.159837 2.201522 1.091181 0.000000 20 H 2.443232 2.189763 1.094189 1.767666 0.000000 21 H 3.667364 2.177218 1.093205 1.758564 1.765275 22 C 3.484882 1.539762 2.504325 2.742186 3.471763 23 H 4.296622 2.173393 2.727112 3.041415 3.750528 24 H 3.828772 2.194836 3.475363 3.770894 4.341586 25 H 3.830124 2.195139 2.769827 2.558192 3.770596 26 C 2.704684 1.541728 2.484567 3.460776 2.773328 27 H 2.449135 2.189888 2.777012 3.807199 2.617897 28 H 3.175136 2.200817 3.460013 4.340325 3.805136 29 H 3.670361 2.176959 2.664788 3.664026 3.052366 30 H 3.051967 2.890725 4.307121 4.558694 4.782167 31 H 2.491624 2.825407 4.226498 4.831334 4.397009 21 22 23 24 25 21 H 0.000000 22 C 2.767877 0.000000 23 H 2.537973 1.093586 0.000000 24 H 3.764853 1.091901 1.761514 0.000000 25 H 3.149033 1.092026 1.761038 1.766178 0.000000 26 C 2.668250 2.503756 2.719898 2.775784 3.474896 27 H 3.062844 3.471286 3.746561 3.772924 4.341682 28 H 3.664409 2.737551 3.024771 2.561005 3.770208 29 H 2.380797 2.770499 2.534185 3.163426 3.762856 30 H 5.036875 2.863201 3.864105 2.283290 3.147557 31 H 4.897069 3.466779 4.279228 3.058598 4.128200 26 27 28 29 30 26 C 0.000000 27 H 1.094186 0.000000 28 H 1.091033 1.767557 0.000000 29 H 1.093206 1.765359 1.758896 0.000000 30 H 3.469656 3.997246 3.067631 4.375599 0.000000 31 H 2.667763 2.826864 2.141305 3.698916 1.755137 31 31 H 0.000000 Stoichiometry C10H20O Framework group C1[X(C10H20O)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.391103 -1.255246 -0.002531 2 6 0 -0.406136 -0.005155 -0.425108 3 6 0 0.395012 1.249950 -0.025508 4 6 0 1.805543 1.245433 -0.628420 5 6 0 2.598482 -0.012544 -0.266548 6 6 0 1.802977 -1.269215 -0.603157 7 1 0 2.356273 -2.143767 -0.251300 8 1 0 1.739200 -1.348436 -1.694215 9 8 0 2.895096 -0.068762 1.138405 10 1 0 3.387040 0.723100 1.381572 11 1 0 3.541644 -0.022755 -0.828646 12 1 0 1.742141 1.306468 -1.721407 13 1 0 2.358479 2.135321 -0.304953 14 1 0 0.477222 1.300357 1.063776 15 1 0 -0.118560 2.157925 -0.346966 16 1 0 -0.456761 -0.014646 -1.524635 17 6 0 -1.896757 0.003720 0.056260 18 6 0 -2.622974 1.237096 -0.516893 19 1 0 -2.241167 2.172218 -0.104041 20 1 0 -2.524820 1.283794 -1.605670 21 1 0 -3.689800 1.191340 -0.282616 22 6 0 -2.017100 0.028430 1.591113 23 1 0 -3.070337 0.026358 1.885423 24 1 0 -1.547694 -0.843831 2.050531 25 1 0 -1.560218 0.922063 2.021463 26 6 0 -2.623988 -1.247136 -0.476110 27 1 0 -2.519983 -1.333733 -1.561893 28 1 0 -2.247081 -2.167426 -0.027378 29 1 0 -3.691892 -1.189226 -0.249552 30 1 0 0.473375 -1.291114 1.086874 31 1 0 -0.124804 -2.165922 -0.312198 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9739020 0.6626987 0.6170792 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 417 symmetry adapted basis functions of A symmetry. 417 basis functions, 622 primitive gaussians, 439 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 695.3195129342 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 417 RedAO= T EigKep= 3.52D-06 NBF= 417 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 417 Initial guess from the checkpoint file: "/scratch/webmo-13362/672881/Gau-4543.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000826 0.000002 0.000052 Ang= -0.09 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -468.488444269 A.U. after 7 cycles NFock= 7 Conv=0.84D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016715 0.000010039 0.000008839 2 6 0.000017324 0.000012159 -0.000025116 3 6 0.000004515 0.000018667 0.000002758 4 6 -0.000011810 -0.000022565 -0.000025212 5 6 -0.000022694 0.000048927 0.000059508 6 6 -0.000024901 0.000002296 -0.000000934 7 1 0.000012613 0.000002912 -0.000001251 8 1 -0.000005020 0.000002062 0.000002409 9 8 0.000034953 -0.000047506 -0.000032697 10 1 -0.000008515 0.000002223 0.000002500 11 1 -0.000000723 0.000002033 -0.000004890 12 1 -0.000002165 0.000010316 0.000008157 13 1 0.000004331 0.000006821 0.000000779 14 1 0.000000127 -0.000009809 -0.000002106 15 1 0.000002735 0.000004110 -0.000001838 16 1 -0.000001660 -0.000000758 0.000007622 17 6 -0.000010009 -0.000021858 0.000006509 18 6 -0.000005060 -0.000000799 0.000003999 19 1 -0.000000872 -0.000010374 -0.000005894 20 1 -0.000002179 0.000001547 -0.000000940 21 1 -0.000005521 -0.000004426 -0.000000078 22 6 0.000004852 -0.000005272 -0.000003536 23 1 0.000000850 -0.000004116 0.000000783 24 1 -0.000005487 -0.000001211 0.000001146 25 1 0.000006907 0.000002660 0.000000087 26 6 0.000002048 0.000009109 -0.000000936 27 1 0.000001666 0.000000551 0.000005121 28 1 0.000001383 -0.000004648 -0.000000232 29 1 -0.000003656 -0.000005873 -0.000000695 30 1 0.000003015 0.000001727 0.000002918 31 1 -0.000003762 0.000001055 -0.000006779 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059508 RMS 0.000013471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065024 RMS 0.000006874 Search for a local minimum. Step number 10 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -4.88D-07 DEPred=-2.24D-07 R= 2.18D+00 Trust test= 2.18D+00 RLast= 1.83D-02 DXMaxT set to 5.79D-01 ITU= 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00098 0.00232 0.00259 0.00269 0.00373 Eigenvalues --- 0.00475 0.00487 0.00581 0.01761 0.01908 Eigenvalues --- 0.03357 0.03663 0.03771 0.04368 0.04557 Eigenvalues --- 0.04699 0.04805 0.04820 0.04939 0.05110 Eigenvalues --- 0.05257 0.05283 0.05334 0.05404 0.05484 Eigenvalues --- 0.05495 0.05514 0.05516 0.05901 0.06257 Eigenvalues --- 0.06511 0.07909 0.08149 0.08244 0.08294 Eigenvalues --- 0.08385 0.08424 0.09535 0.12422 0.13490 Eigenvalues --- 0.14544 0.14906 0.15307 0.15792 0.15946 Eigenvalues --- 0.15990 0.16000 0.16000 0.16002 0.16014 Eigenvalues --- 0.16036 0.16107 0.16184 0.16802 0.20654 Eigenvalues --- 0.20892 0.26473 0.27009 0.27535 0.27565 Eigenvalues --- 0.27973 0.28270 0.28396 0.28693 0.28834 Eigenvalues --- 0.29573 0.31575 0.31891 0.31913 0.31998 Eigenvalues --- 0.32031 0.32087 0.32155 0.32182 0.32185 Eigenvalues --- 0.32187 0.32194 0.32215 0.32276 0.32300 Eigenvalues --- 0.32307 0.32368 0.32415 0.33072 0.34988 Eigenvalues --- 0.44570 0.59503 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.22880468D-07. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 0.91558 0.50831 -0.75189 0.44964 -0.18773 RFO-DIIS coefs: 0.08441 -0.01831 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00112270 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91342 -0.00000 0.00014 -0.00012 0.00002 2.91344 R2 2.89957 -0.00001 0.00000 -0.00004 -0.00004 2.89953 R3 2.06565 -0.00000 -0.00005 0.00003 -0.00002 2.06563 R4 2.06265 0.00001 -0.00009 0.00008 -0.00001 2.06264 R5 2.91337 0.00000 0.00006 -0.00004 0.00002 2.91339 R6 2.08008 0.00000 -0.00005 0.00004 -0.00001 2.08007 R7 2.96015 0.00004 0.00004 0.00005 0.00009 2.96024 R8 2.89882 -0.00001 0.00006 -0.00007 -0.00000 2.89882 R9 2.06650 0.00001 -0.00003 0.00005 0.00002 2.06652 R10 2.06276 -0.00000 -0.00005 0.00003 -0.00002 2.06273 R11 2.89209 -0.00002 0.00009 -0.00010 -0.00001 2.89207 R12 2.07213 0.00001 -0.00011 0.00010 -0.00001 2.07212 R13 2.07205 0.00000 -0.00006 0.00007 0.00000 2.07205 R14 2.88167 0.00000 0.00012 -0.00005 0.00007 2.88174 R15 2.71558 0.00007 -0.00046 0.00038 -0.00008 2.71550 R16 2.07493 0.00000 -0.00010 0.00010 -0.00000 2.07492 R17 2.06558 0.00000 -0.00006 0.00005 -0.00001 2.06557 R18 2.07074 0.00000 0.00001 -0.00002 -0.00001 2.07073 R19 1.82061 -0.00001 0.00007 -0.00005 0.00001 1.82062 R20 2.91356 -0.00000 -0.00001 0.00002 0.00001 2.91357 R21 2.90973 0.00000 0.00007 -0.00005 0.00002 2.90975 R22 2.91344 -0.00000 0.00002 -0.00001 0.00001 2.91345 R23 2.06203 -0.00000 -0.00005 0.00003 -0.00002 2.06202 R24 2.06772 0.00000 -0.00003 0.00003 -0.00000 2.06772 R25 2.06586 0.00001 -0.00003 0.00002 -0.00001 2.06585 R26 2.06658 0.00000 -0.00003 0.00002 -0.00001 2.06657 R27 2.06339 -0.00000 -0.00005 0.00002 -0.00003 2.06337 R28 2.06363 0.00001 -0.00002 0.00003 0.00000 2.06363 R29 2.06771 0.00000 -0.00004 0.00003 -0.00001 2.06770 R30 2.06175 -0.00000 -0.00006 0.00004 -0.00003 2.06173 R31 2.06586 0.00001 -0.00003 0.00002 -0.00000 2.06586 A1 1.95618 0.00001 0.00002 0.00001 0.00003 1.95621 A2 1.91633 -0.00001 -0.00001 -0.00007 -0.00007 1.91626 A3 1.93300 0.00000 0.00004 0.00001 0.00005 1.93304 A4 1.89713 0.00000 -0.00012 0.00006 -0.00006 1.89707 A5 1.89259 -0.00001 0.00006 -0.00002 0.00004 1.89263 A6 1.86601 0.00000 0.00000 0.00001 0.00001 1.86602 A7 1.89690 -0.00001 -0.00002 -0.00001 -0.00002 1.89687 A8 1.86564 0.00000 -0.00002 0.00010 0.00008 1.86572 A9 1.99593 0.00000 0.00004 -0.00006 -0.00002 1.99591 A10 1.86485 -0.00000 -0.00010 0.00004 -0.00006 1.86479 A11 1.99351 0.00001 0.00003 0.00003 0.00005 1.99357 A12 1.83718 -0.00001 0.00006 -0.00009 -0.00003 1.83715 A13 1.95364 0.00000 0.00001 -0.00002 -0.00001 1.95363 A14 1.91217 -0.00000 0.00008 -0.00007 0.00001 1.91217 A15 1.93517 0.00000 -0.00005 0.00003 -0.00002 1.93515 A16 1.89918 0.00000 0.00006 0.00002 0.00007 1.89925 A17 1.89582 -0.00000 -0.00006 0.00001 -0.00005 1.89577 A18 1.86542 0.00000 -0.00004 0.00004 -0.00000 1.86541 A19 1.96698 0.00000 0.00015 -0.00004 0.00011 1.96710 A20 1.91605 -0.00000 0.00003 -0.00004 -0.00000 1.91605 A21 1.92342 0.00000 -0.00008 0.00009 0.00001 1.92343 A22 1.88746 0.00000 -0.00020 0.00011 -0.00008 1.88738 A23 1.91354 -0.00000 0.00001 -0.00003 -0.00002 1.91352 A24 1.85255 -0.00000 0.00008 -0.00010 -0.00003 1.85252 A25 1.93361 0.00000 -0.00005 0.00004 -0.00001 1.93360 A26 1.95010 -0.00000 0.00009 -0.00003 0.00006 1.95016 A27 1.90885 0.00000 -0.00027 0.00020 -0.00006 1.90878 A28 1.86633 -0.00000 0.00016 -0.00016 -0.00001 1.86633 A29 1.90439 -0.00000 -0.00005 0.00002 -0.00003 1.90436 A30 1.89952 0.00000 0.00012 -0.00008 0.00004 1.89956 A31 1.96721 -0.00001 0.00001 -0.00009 -0.00008 1.96713 A32 1.92522 0.00001 -0.00011 0.00014 0.00002 1.92525 A33 1.91437 -0.00000 0.00010 -0.00003 0.00007 1.91445 A34 1.90100 -0.00001 0.00011 -0.00020 -0.00008 1.90091 A35 1.88570 0.00001 -0.00007 0.00012 0.00004 1.88575 A36 1.86725 0.00000 -0.00004 0.00007 0.00003 1.86728 A37 1.89653 -0.00000 0.00012 -0.00007 0.00005 1.89658 A38 1.91614 0.00001 0.00013 -0.00006 0.00007 1.91621 A39 1.96144 0.00000 0.00001 0.00000 0.00001 1.96145 A40 1.91575 -0.00001 0.00005 -0.00011 -0.00006 1.91569 A41 1.89749 -0.00001 -0.00008 0.00004 -0.00004 1.89744 A42 1.87391 -0.00001 -0.00012 0.00009 -0.00003 1.87388 A43 1.89691 0.00001 0.00001 0.00005 0.00006 1.89697 A44 1.96069 -0.00001 -0.00003 -0.00004 -0.00007 1.96062 A45 1.94099 -0.00000 0.00005 -0.00003 0.00003 1.94101 A46 1.92464 -0.00000 -0.00009 0.00005 -0.00005 1.92460 A47 1.88443 0.00001 -0.00007 0.00010 0.00003 1.88446 A48 1.87156 0.00000 0.00013 -0.00008 0.00005 1.87161 A49 1.87818 0.00000 0.00001 0.00000 0.00001 1.87819 A50 1.92145 0.00000 -0.00004 0.00002 -0.00002 1.92143 A51 1.95303 -0.00000 0.00003 -0.00004 -0.00001 1.95301 A52 1.95332 -0.00000 0.00000 -0.00004 -0.00004 1.95328 A53 1.87474 -0.00000 0.00006 -0.00003 0.00002 1.87477 A54 1.87385 0.00000 0.00003 0.00000 0.00003 1.87388 A55 1.88393 0.00000 -0.00007 0.00010 0.00002 1.88396 A56 1.94124 -0.00001 -0.00006 -0.00002 -0.00007 1.94117 A57 1.95993 -0.00000 0.00005 -0.00004 0.00001 1.95994 A58 1.92436 0.00000 -0.00004 0.00005 0.00001 1.92437 A59 1.88445 0.00001 -0.00004 0.00007 0.00003 1.88448 A60 1.87832 0.00000 0.00002 -0.00001 0.00001 1.87833 A61 1.87225 -0.00000 0.00007 -0.00006 0.00002 1.87227 D1 -0.97897 -0.00000 -0.00006 -0.00007 -0.00013 -0.97910 D2 1.02798 -0.00000 -0.00019 0.00002 -0.00017 1.02781 D3 3.05381 -0.00001 -0.00011 -0.00005 -0.00017 3.05365 D4 1.13132 0.00000 -0.00021 -0.00003 -0.00024 1.13109 D5 3.13827 -0.00000 -0.00034 0.00006 -0.00027 3.13799 D6 -1.11908 -0.00001 -0.00026 -0.00001 -0.00027 -1.11935 D7 -3.09509 0.00000 -0.00018 -0.00006 -0.00024 -3.09533 D8 -1.08814 -0.00000 -0.00031 0.00003 -0.00028 -1.08842 D9 0.93770 -0.00000 -0.00023 -0.00004 -0.00028 0.93742 D10 0.97018 0.00000 0.00011 0.00005 0.00015 0.97033 D11 3.09919 -0.00001 0.00018 -0.00017 0.00000 3.09920 D12 -1.13157 -0.00000 0.00012 -0.00002 0.00010 -1.13147 D13 -1.15117 0.00000 0.00018 0.00008 0.00026 -1.15091 D14 0.97784 -0.00000 0.00025 -0.00014 0.00012 0.97796 D15 3.03026 0.00000 0.00020 0.00001 0.00021 3.03048 D16 3.10940 0.00000 0.00021 0.00005 0.00026 3.10966 D17 -1.04477 -0.00000 0.00028 -0.00017 0.00011 -1.04465 D18 1.00765 0.00000 0.00023 -0.00002 0.00021 1.00786 D19 0.97951 -0.00000 -0.00013 0.00004 -0.00010 0.97942 D20 -1.12886 -0.00000 -0.00026 0.00008 -0.00019 -1.12904 D21 3.09954 -0.00000 -0.00024 0.00006 -0.00018 3.09936 D22 -1.02795 -0.00000 -0.00005 -0.00009 -0.00015 -1.02810 D23 -3.13632 -0.00000 -0.00018 -0.00005 -0.00024 -3.13656 D24 1.09208 -0.00000 -0.00016 -0.00007 -0.00023 1.09185 D25 -3.05192 -0.00000 -0.00007 -0.00003 -0.00010 -3.05202 D26 1.12290 -0.00000 -0.00021 0.00002 -0.00019 1.12271 D27 -0.93189 -0.00000 -0.00018 -0.00000 -0.00018 -0.93207 D28 -3.06210 -0.00000 -0.00142 -0.00000 -0.00143 -3.06352 D29 1.10697 0.00000 -0.00141 -0.00001 -0.00142 1.10555 D30 -1.00614 -0.00001 -0.00146 0.00000 -0.00146 -1.00761 D31 1.02015 0.00000 -0.00145 0.00003 -0.00142 1.01873 D32 -1.09397 0.00000 -0.00145 0.00003 -0.00142 -1.09539 D33 3.07611 -0.00000 -0.00150 0.00004 -0.00146 3.07465 D34 -1.01984 0.00000 -0.00139 0.00003 -0.00136 -1.02120 D35 -3.13396 0.00000 -0.00138 0.00003 -0.00136 -3.13532 D36 1.03611 -0.00000 -0.00143 0.00003 -0.00140 1.03472 D37 -0.97134 -0.00000 0.00017 -0.00002 0.00015 -0.97119 D38 1.13367 0.00000 0.00005 0.00007 0.00012 1.13379 D39 -3.11509 0.00000 0.00012 -0.00003 0.00009 -3.11500 D40 1.14455 -0.00000 0.00032 -0.00011 0.00020 1.14475 D41 -3.03363 0.00000 0.00019 -0.00002 0.00017 -3.03346 D42 -0.99920 -0.00000 0.00026 -0.00012 0.00014 -0.99906 D43 -3.11388 -0.00000 0.00027 -0.00005 0.00022 -3.11367 D44 -1.00888 0.00000 0.00015 0.00004 0.00018 -1.00869 D45 1.02555 -0.00000 0.00021 -0.00006 0.00015 1.02571 D46 0.91276 -0.00000 -0.00017 0.00008 -0.00009 0.91267 D47 -1.16633 0.00000 -0.00040 0.00028 -0.00012 -1.16645 D48 3.01260 0.00000 -0.00043 0.00027 -0.00017 3.01243 D49 -1.20854 -0.00000 -0.00017 0.00007 -0.00010 -1.20865 D50 2.99555 -0.00000 -0.00040 0.00027 -0.00013 2.99542 D51 0.89129 -0.00000 -0.00044 0.00026 -0.00018 0.89111 D52 3.06203 0.00000 -0.00016 0.00015 -0.00001 3.06201 D53 0.98294 0.00000 -0.00039 0.00035 -0.00004 0.98289 D54 -1.12132 0.00000 -0.00042 0.00033 -0.00009 -1.12141 D55 -0.91087 0.00000 0.00006 -0.00006 0.00000 -0.91086 D56 -3.05350 0.00000 0.00012 -0.00004 0.00009 -3.05341 D57 1.20726 0.00000 0.00014 -0.00007 0.00007 1.20733 D58 1.21804 0.00000 0.00025 -0.00018 0.00007 1.21811 D59 -0.92459 0.00000 0.00031 -0.00015 0.00015 -0.92444 D60 -2.94702 0.00000 0.00033 -0.00019 0.00014 -2.94688 D61 -3.01335 -0.00000 0.00046 -0.00036 0.00010 -3.01326 D62 1.12720 -0.00000 0.00051 -0.00033 0.00018 1.12738 D63 -0.89523 -0.00000 0.00054 -0.00037 0.00017 -0.89506 D64 -1.00761 0.00000 0.00121 -0.00005 0.00116 -1.00645 D65 -3.12612 -0.00000 0.00111 0.00002 0.00114 -3.12498 D66 1.10208 0.00000 0.00102 0.00013 0.00115 1.10323 D67 -1.16882 -0.00001 -0.00097 -0.00013 -0.00110 -1.16992 D68 0.94563 -0.00000 -0.00104 -0.00005 -0.00109 0.94454 D69 3.02777 -0.00000 -0.00106 -0.00003 -0.00109 3.02667 D70 0.98335 -0.00000 -0.00093 -0.00014 -0.00108 0.98227 D71 3.09780 -0.00000 -0.00100 -0.00007 -0.00107 3.09673 D72 -1.10325 -0.00000 -0.00102 -0.00005 -0.00107 -1.10432 D73 3.03256 -0.00000 -0.00103 -0.00001 -0.00105 3.03152 D74 -1.13617 0.00000 -0.00110 0.00007 -0.00104 -1.13721 D75 0.94597 0.00000 -0.00112 0.00008 -0.00104 0.94493 D76 -3.13418 0.00000 -0.00125 -0.00014 -0.00138 -3.13557 D77 -1.05072 0.00000 -0.00118 -0.00019 -0.00138 -1.05210 D78 1.06647 0.00000 -0.00126 -0.00013 -0.00138 1.06509 D79 1.02422 -0.00001 -0.00136 -0.00008 -0.00144 1.02278 D80 3.10769 -0.00001 -0.00130 -0.00014 -0.00143 3.10625 D81 -1.05831 -0.00001 -0.00137 -0.00007 -0.00144 -1.05975 D82 -1.01030 -0.00000 -0.00118 -0.00024 -0.00141 -1.01171 D83 1.07317 -0.00000 -0.00111 -0.00029 -0.00141 1.07176 D84 -3.09283 -0.00000 -0.00118 -0.00023 -0.00141 -3.09424 D85 -0.93877 -0.00000 -0.00096 0.00010 -0.00086 -0.93963 D86 1.17535 0.00000 -0.00103 0.00016 -0.00087 1.17449 D87 -3.02105 -0.00000 -0.00093 0.00009 -0.00084 -3.02188 D88 1.14328 0.00000 -0.00085 0.00002 -0.00083 1.14245 D89 -3.02578 0.00000 -0.00091 0.00007 -0.00084 -3.02663 D90 -0.93900 0.00000 -0.00081 0.00000 -0.00081 -0.93981 D91 -3.09032 -0.00000 -0.00101 0.00014 -0.00087 -3.09119 D92 -0.97619 -0.00000 -0.00107 0.00019 -0.00088 -0.97707 D93 1.11059 -0.00000 -0.00097 0.00013 -0.00085 1.10974 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.005175 0.001800 NO RMS Displacement 0.001123 0.001200 YES Predicted change in Energy=-5.072237D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025374 0.031243 0.011782 2 6 0 0.007814 -0.007053 1.552675 3 6 0 1.478328 -0.044941 2.014180 4 6 0 2.284091 1.135926 1.457924 5 6 0 2.222043 1.226619 -0.068546 6 6 0 0.776275 1.211209 -0.553298 7 1 0 0.769207 1.186016 -1.646040 8 1 0 0.307095 2.154445 -0.251777 9 8 0 2.885357 0.116450 -0.695004 10 1 0 3.800066 0.093648 -0.393370 11 1 0 2.701686 2.157844 -0.397744 12 1 0 1.899098 2.075588 1.871655 13 1 0 3.329675 1.066469 1.780728 14 1 0 1.942769 -0.977146 1.680793 15 1 0 1.544610 -0.029715 3.103610 16 1 0 -0.412758 0.946988 1.905558 17 6 0 -0.894919 -1.116812 2.190950 18 6 0 -0.870919 -0.989575 3.727298 19 1 0 0.109365 -1.220520 4.147256 20 1 0 -1.144837 0.020951 4.045188 21 1 0 -1.587072 -1.683020 4.176013 22 6 0 -0.439709 -2.536384 1.805592 23 1 0 -1.097472 -3.279471 2.265040 24 1 0 -0.471294 -2.695115 0.725766 25 1 0 0.576420 -2.745237 2.146746 26 6 0 -2.355637 -0.925937 1.736181 27 1 0 -2.705896 0.089472 1.944731 28 1 0 -2.484982 -1.114211 0.669342 29 1 0 -3.011821 -1.618499 2.269918 30 1 0 0.387472 -0.897481 -0.390542 31 1 0 -1.052018 0.105922 -0.351263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541726 0.000000 3 C 2.505299 1.541699 0.000000 4 C 2.940285 2.548885 1.533988 0.000000 5 C 2.546813 3.008840 2.551024 1.530420 0.000000 6 C 1.534365 2.551434 2.943253 2.514794 1.524949 7 H 2.170997 3.497843 3.926234 3.454269 2.144963 8 H 2.165176 2.831552 3.368033 2.805169 2.135758 9 O 2.996524 3.653432 3.057034 2.456817 1.436979 10 H 3.847341 4.263614 3.347532 2.609945 1.969591 11 H 3.482384 3.968357 3.488014 2.159214 1.098002 12 H 3.367798 2.831271 2.166564 1.096521 2.142294 13 H 3.931566 3.498459 2.171915 1.096482 2.161553 14 H 2.770565 2.168305 1.093553 2.152032 2.827501 15 H 3.468136 2.183496 1.091551 2.147983 3.478486 16 H 2.138935 1.100727 2.138206 2.740268 3.304157 17 C 2.612071 1.566489 2.610069 3.964626 4.506933 18 C 3.944880 2.542933 3.057135 4.429662 5.374604 19 H 4.322871 2.866124 2.793933 4.185066 5.312710 20 H 4.185890 2.746272 3.318182 4.437866 5.450902 21 H 4.766384 3.497775 4.093104 5.506393 6.402471 22 C 3.159453 2.581039 3.151138 4.585392 4.975692 23 H 4.145768 3.526732 4.142446 5.619798 6.063798 24 H 2.853358 2.852894 3.533336 4.775466 4.823380 25 H 3.553740 2.859001 2.850020 4.295817 4.836449 26 C 3.052847 2.542424 3.943694 5.084858 5.370819 27 H 3.305281 2.743582 4.186958 5.121720 5.443434 28 H 2.791796 2.867073 4.319694 5.331888 5.308488 29 H 4.091418 3.497055 4.764759 6.024357 6.399723 30 H 1.093085 2.170966 2.774794 3.338972 2.825090 31 H 1.091502 2.181968 3.467092 3.932389 3.472084 6 7 8 9 10 6 C 0.000000 7 H 1.093055 0.000000 8 H 1.095782 1.759367 0.000000 9 O 2.380505 2.554707 3.316219 0.000000 10 H 3.227666 3.456668 4.058051 0.963429 0.000000 11 H 2.151168 2.497432 2.399038 2.071084 2.338239 12 H 2.808608 3.800286 2.655119 3.376192 3.559790 13 H 3.462439 4.279372 3.801416 2.688718 2.427828 14 H 3.337779 4.138156 4.027049 2.780079 2.983003 15 H 3.937412 4.963711 4.190539 4.030935 4.163072 16 H 2.744009 3.750736 2.574924 4.281387 4.874540 17 C 3.967804 4.774392 4.255923 4.913263 5.494252 18 C 5.087259 6.024614 5.206306 5.906747 6.322293 19 H 5.334162 6.307859 5.548061 5.739434 5.997132 20 H 5.123814 6.116455 5.012366 6.222621 6.645160 21 H 6.027301 6.905050 6.157867 6.853285 7.284028 22 C 4.592106 5.218381 5.176327 4.934225 5.452357 23 H 5.623181 6.222668 6.150985 6.013074 6.513904 24 H 4.295557 4.714603 5.007965 4.603324 5.222469 25 H 4.794127 5.465999 5.461898 4.647148 4.990326 26 C 4.429219 5.066005 4.531100 5.870711 6.592967 27 H 4.429894 5.115895 4.262261 6.183125 6.913340 28 H 4.187866 4.608880 4.396392 5.675958 6.487689 29 H 5.507038 6.123414 5.622211 6.824772 7.511748 30 H 2.150403 2.462307 3.056136 2.712966 3.553610 31 H 2.145957 2.481916 2.460392 3.952365 4.852282 11 12 13 14 15 11 H 0.000000 12 H 2.408545 0.000000 13 H 2.516190 1.753038 0.000000 14 H 3.837243 3.059006 2.471813 0.000000 15 H 4.287624 2.464888 2.477517 1.755154 0.000000 16 H 4.058464 2.572851 3.746420 3.049806 2.494106 17 C 5.510016 4.254397 4.773070 2.886562 2.822416 18 C 6.299661 4.528976 5.065713 3.479250 2.673033 19 H 6.228202 4.387006 4.604473 3.082862 2.137087 20 H 6.253135 4.267472 5.122709 4.014956 2.849958 21 H 7.352886 5.620549 6.121395 4.379972 3.700122 22 C 6.062906 5.171525 5.214348 2.850087 3.450473 23 H 7.147616 6.149051 6.222650 3.858122 4.271383 24 H 5.906039 5.448984 5.450672 3.113068 4.101509 25 H 5.918732 5.006546 4.716300 2.282579 3.037605 26 C 6.296019 5.208672 6.024486 4.299067 4.229066 27 H 6.245582 5.015572 6.116333 4.776758 4.407267 28 H 6.224672 5.553424 6.308786 4.543874 4.831087 29 H 7.349922 6.158085 6.903835 5.030543 4.896973 30 H 3.832839 4.030098 4.150671 2.591471 3.781678 31 H 4.278181 4.186888 4.966615 3.777702 4.324005 16 17 18 19 20 16 H 0.000000 17 C 2.138505 0.000000 18 C 2.697949 1.541795 0.000000 19 H 3.161632 2.201471 1.091173 0.000000 20 H 2.443666 2.189786 1.094188 1.767679 0.000000 21 H 3.667550 2.177187 1.093199 1.758588 1.765277 22 C 3.484911 1.539773 2.504299 2.741600 3.471737 23 H 4.296628 2.173386 2.726380 3.039485 3.750194 24 H 3.828871 2.194826 3.475308 3.770702 4.341571 25 H 3.830035 2.195121 2.770430 2.558308 3.770756 26 C 2.703945 1.541734 2.484548 3.460678 2.773832 27 H 2.448541 2.189836 2.776513 3.806953 2.617923 28 H 3.173465 2.200817 3.460033 4.340256 3.805380 29 H 3.670097 2.176970 2.665138 3.663958 3.053688 30 H 3.051968 2.890801 4.306813 4.557774 4.781965 31 H 2.491843 2.825350 4.227005 4.831659 4.398251 21 22 23 24 25 21 H 0.000000 22 C 2.768315 0.000000 23 H 2.537751 1.093582 0.000000 24 H 3.764771 1.091887 1.761515 0.000000 25 H 3.150702 1.092027 1.761054 1.766183 0.000000 26 C 2.667704 2.503825 2.720623 2.775190 3.474964 27 H 3.061391 3.471324 3.746919 3.772698 4.341657 28 H 3.664222 2.738026 3.026514 2.560739 3.770298 29 H 2.380603 2.770176 2.534479 3.161928 3.763002 30 H 5.036796 2.862383 3.864071 2.283662 3.144477 31 H 4.897226 3.465361 4.278784 3.056639 4.125647 26 27 28 29 30 26 C 0.000000 27 H 1.094180 0.000000 28 H 1.091019 1.767561 0.000000 29 H 1.093204 1.765362 1.758894 0.000000 30 H 3.471081 3.999562 3.069416 4.376426 0.000000 31 H 2.668628 2.829694 2.140968 3.699331 1.755133 31 31 H 0.000000 Stoichiometry C10H20O Framework group C1[X(C10H20O)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.391173 -1.255154 -0.002444 2 6 0 -0.406126 -0.005110 -0.425084 3 6 0 0.394998 1.250036 -0.025525 4 6 0 1.805573 1.245449 -0.628333 5 6 0 2.598526 -0.012538 -0.266558 6 6 0 1.802975 -1.269219 -0.603188 7 1 0 2.356305 -2.143726 -0.251291 8 1 0 1.739176 -1.348470 -1.694237 9 8 0 2.895280 -0.068871 1.138317 10 1 0 3.386361 0.723452 1.381751 11 1 0 3.541604 -0.022706 -0.828794 12 1 0 1.742251 1.306509 -1.721320 13 1 0 2.358537 2.135310 -0.304839 14 1 0 0.477047 1.300593 1.063773 15 1 0 -0.118514 2.157959 -0.347181 16 1 0 -0.456760 -0.014557 -1.524605 17 6 0 -1.896802 0.003671 0.056265 18 6 0 -2.622639 1.238054 -0.515218 19 1 0 -2.241238 2.172391 -0.100242 20 1 0 -2.523558 1.286817 -1.603819 21 1 0 -3.689651 1.191718 -0.281933 22 6 0 -2.017197 0.026383 1.591156 23 1 0 -3.070456 0.025724 1.885378 24 1 0 -1.549337 -0.847347 2.049327 25 1 0 -1.558773 0.918611 2.022779 26 6 0 -2.624412 -1.246214 -0.477885 27 1 0 -2.521055 -1.330800 -1.563883 28 1 0 -2.247250 -2.167309 -0.031057 29 1 0 -3.692173 -1.188677 -0.250572 30 1 0 0.473608 -1.290773 1.086946 31 1 0 -0.124774 -2.165896 -0.311836 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9739243 0.6626733 0.6170554 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 417 symmetry adapted basis functions of A symmetry. 417 basis functions, 622 primitive gaussians, 439 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 695.3150694024 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 417 RedAO= T EigKep= 3.52D-06 NBF= 417 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 417 Initial guess from the checkpoint file: "/scratch/webmo-13362/672881/Gau-4543.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000307 0.000003 0.000023 Ang= -0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -468.488444329 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013193 0.000006366 0.000017640 2 6 0.000011787 0.000002708 -0.000018979 3 6 -0.000002735 0.000012368 -0.000003536 4 6 -0.000007464 -0.000018925 -0.000029312 5 6 -0.000045718 0.000064330 0.000066934 6 6 -0.000000519 -0.000001081 0.000002715 7 1 0.000006207 0.000003669 -0.000004778 8 1 -0.000005382 0.000003189 0.000003536 9 8 0.000044383 -0.000064443 -0.000035047 10 1 -0.000012623 0.000007408 -0.000001207 11 1 0.000004214 0.000002253 -0.000008717 12 1 -0.000004331 0.000009457 0.000013370 13 1 0.000005203 0.000005470 0.000003119 14 1 0.000001367 -0.000006505 -0.000001633 15 1 0.000002664 0.000002326 0.000004794 16 1 -0.000003492 0.000002454 0.000005518 17 6 -0.000004374 -0.000014704 0.000002355 18 6 -0.000001719 0.000004003 -0.000009261 19 1 0.000003019 -0.000009877 0.000001868 20 1 -0.000003127 0.000002109 0.000001087 21 1 -0.000002959 -0.000006727 0.000003863 22 6 0.000000592 0.000010799 0.000000138 23 1 -0.000000576 -0.000007434 -0.000001112 24 1 -0.000002707 -0.000003474 -0.000005222 25 1 0.000006314 -0.000001649 0.000001148 26 6 0.000015884 0.000007908 0.000004034 27 1 -0.000002090 0.000002072 0.000002533 28 1 -0.000001950 -0.000005512 -0.000008433 29 1 -0.000005436 -0.000006340 -0.000000893 30 1 0.000001894 -0.000002935 -0.000000535 31 1 -0.000009519 0.000000717 -0.000005986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066934 RMS 0.000015705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079216 RMS 0.000006936 Search for a local minimum. Step number 11 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -6.07D-08 DEPred=-5.07D-08 R= 1.20D+00 Trust test= 1.20D+00 RLast= 7.64D-03 DXMaxT set to 5.79D-01 ITU= 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00085 0.00234 0.00260 0.00275 0.00375 Eigenvalues --- 0.00480 0.00488 0.00583 0.01759 0.01906 Eigenvalues --- 0.03354 0.03622 0.03754 0.04356 0.04551 Eigenvalues --- 0.04696 0.04796 0.04809 0.04970 0.05117 Eigenvalues --- 0.05259 0.05287 0.05338 0.05401 0.05477 Eigenvalues --- 0.05495 0.05513 0.05532 0.05891 0.06261 Eigenvalues --- 0.06487 0.07915 0.08147 0.08245 0.08320 Eigenvalues --- 0.08386 0.08447 0.09550 0.12341 0.13382 Eigenvalues --- 0.14600 0.14874 0.15238 0.15835 0.15971 Eigenvalues --- 0.15992 0.16000 0.16000 0.16010 0.16020 Eigenvalues --- 0.16051 0.16109 0.16303 0.16767 0.20669 Eigenvalues --- 0.20859 0.26244 0.27012 0.27534 0.27570 Eigenvalues --- 0.27997 0.28284 0.28437 0.28759 0.28870 Eigenvalues --- 0.29690 0.31568 0.31886 0.31908 0.31977 Eigenvalues --- 0.31999 0.32093 0.32174 0.32182 0.32185 Eigenvalues --- 0.32192 0.32195 0.32208 0.32265 0.32294 Eigenvalues --- 0.32319 0.32390 0.32418 0.33021 0.33516 Eigenvalues --- 0.43523 0.59266 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-4.27017143D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.57421 -0.61282 0.02394 -0.04241 0.05708 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00049618 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91344 -0.00001 0.00001 -0.00004 -0.00003 2.91341 R2 2.89953 -0.00000 -0.00002 -0.00000 -0.00002 2.89951 R3 2.06563 0.00000 -0.00000 0.00001 0.00001 2.06564 R4 2.06264 0.00001 0.00001 0.00002 0.00003 2.06267 R5 2.91339 -0.00000 0.00002 -0.00001 0.00000 2.91339 R6 2.08007 0.00001 -0.00000 0.00002 0.00001 2.08008 R7 2.96024 0.00001 0.00011 -0.00003 0.00008 2.96031 R8 2.89882 -0.00001 -0.00002 -0.00000 -0.00002 2.89880 R9 2.06652 0.00001 0.00002 0.00000 0.00002 2.06654 R10 2.06273 0.00000 -0.00001 0.00002 0.00001 2.06274 R11 2.89207 -0.00002 -0.00004 -0.00004 -0.00007 2.89200 R12 2.07212 0.00001 0.00002 0.00002 0.00004 2.07216 R13 2.07205 0.00001 0.00001 0.00001 0.00002 2.07207 R14 2.88174 -0.00001 0.00005 -0.00005 -0.00000 2.88173 R15 2.71550 0.00008 0.00007 0.00014 0.00020 2.71570 R16 2.07492 0.00001 -0.00001 0.00001 0.00000 2.07493 R17 2.06557 0.00001 0.00000 0.00001 0.00001 2.06559 R18 2.07073 0.00000 0.00000 0.00000 0.00001 2.07074 R19 1.82062 -0.00001 0.00000 -0.00002 -0.00002 1.82060 R20 2.91357 -0.00000 0.00002 -0.00001 0.00001 2.91358 R21 2.90975 -0.00000 0.00002 -0.00002 -0.00000 2.90975 R22 2.91345 -0.00000 0.00001 -0.00002 -0.00001 2.91345 R23 2.06202 0.00001 -0.00001 0.00002 0.00001 2.06203 R24 2.06772 0.00001 0.00001 0.00001 0.00001 2.06773 R25 2.06585 0.00001 0.00000 0.00001 0.00002 2.06586 R26 2.06657 0.00001 0.00000 0.00001 0.00002 2.06659 R27 2.06337 0.00000 -0.00001 0.00001 0.00001 2.06338 R28 2.06363 0.00001 0.00001 0.00001 0.00001 2.06365 R29 2.06770 0.00000 0.00000 0.00001 0.00001 2.06771 R30 2.06173 0.00001 -0.00001 0.00003 0.00002 2.06174 R31 2.06586 0.00001 0.00001 0.00001 0.00002 2.06587 A1 1.95621 0.00000 0.00001 -0.00001 0.00001 1.95621 A2 1.91626 -0.00000 -0.00005 0.00001 -0.00004 1.91621 A3 1.93304 0.00000 0.00003 0.00000 0.00003 1.93308 A4 1.89707 0.00000 -0.00002 0.00001 -0.00001 1.89706 A5 1.89263 -0.00000 0.00001 0.00001 0.00001 1.89264 A6 1.86602 -0.00000 0.00002 -0.00002 -0.00000 1.86602 A7 1.89687 -0.00000 -0.00002 0.00002 0.00001 1.89688 A8 1.86572 0.00000 0.00006 -0.00000 0.00006 1.86577 A9 1.99591 -0.00000 -0.00001 -0.00003 -0.00004 1.99588 A10 1.86479 -0.00000 -0.00001 -0.00001 -0.00002 1.86477 A11 1.99357 0.00001 0.00003 0.00002 0.00005 1.99361 A12 1.83715 -0.00000 -0.00005 -0.00001 -0.00005 1.83710 A13 1.95363 -0.00000 -0.00001 -0.00000 -0.00002 1.95362 A14 1.91217 -0.00000 -0.00002 0.00001 -0.00001 1.91217 A15 1.93515 0.00000 0.00000 0.00001 0.00001 1.93516 A16 1.89925 0.00000 0.00001 0.00002 0.00002 1.89928 A17 1.89577 -0.00000 -0.00001 -0.00002 -0.00003 1.89574 A18 1.86541 0.00000 0.00003 -0.00001 0.00001 1.86543 A19 1.96710 0.00000 0.00004 -0.00001 0.00003 1.96713 A20 1.91605 -0.00000 0.00002 -0.00005 -0.00003 1.91602 A21 1.92343 0.00000 0.00002 0.00001 0.00003 1.92346 A22 1.88738 0.00000 -0.00005 0.00007 0.00001 1.88739 A23 1.91352 -0.00000 -0.00001 0.00001 0.00000 1.91352 A24 1.85252 -0.00000 -0.00001 -0.00003 -0.00005 1.85247 A25 1.93360 0.00000 0.00004 0.00002 0.00005 1.93366 A26 1.95016 -0.00000 -0.00000 -0.00003 -0.00003 1.95013 A27 1.90878 0.00000 0.00001 0.00008 0.00009 1.90887 A28 1.86633 -0.00000 -0.00004 -0.00003 -0.00007 1.86626 A29 1.90436 -0.00000 0.00000 0.00002 0.00003 1.90439 A30 1.89956 -0.00000 -0.00001 -0.00006 -0.00007 1.89949 A31 1.96713 -0.00000 -0.00005 -0.00003 -0.00007 1.96705 A32 1.92525 0.00000 0.00003 0.00002 0.00005 1.92530 A33 1.91445 -0.00000 0.00003 -0.00002 0.00001 1.91446 A34 1.90091 -0.00000 -0.00009 0.00002 -0.00007 1.90084 A35 1.88575 0.00000 0.00004 0.00001 0.00005 1.88580 A36 1.86728 0.00000 0.00004 -0.00000 0.00004 1.86732 A37 1.89658 -0.00001 -0.00003 -0.00005 -0.00007 1.89651 A38 1.91621 0.00000 0.00002 0.00000 0.00002 1.91623 A39 1.96145 0.00000 0.00000 0.00002 0.00002 1.96147 A40 1.91569 -0.00001 -0.00004 -0.00004 -0.00008 1.91561 A41 1.89744 -0.00000 -0.00001 0.00001 0.00000 1.89744 A42 1.87388 -0.00000 -0.00002 0.00002 -0.00000 1.87388 A43 1.89697 0.00000 0.00005 -0.00001 0.00004 1.89701 A44 1.96062 -0.00000 -0.00005 0.00002 -0.00003 1.96059 A45 1.94101 -0.00000 -0.00001 0.00002 0.00001 1.94103 A46 1.92460 0.00000 -0.00003 0.00002 -0.00001 1.92459 A47 1.88446 0.00000 0.00004 0.00001 0.00005 1.88451 A48 1.87161 -0.00000 0.00005 -0.00006 -0.00001 1.87160 A49 1.87819 -0.00000 0.00001 -0.00001 -0.00000 1.87819 A50 1.92143 0.00000 -0.00002 0.00002 0.00001 1.92143 A51 1.95301 0.00000 -0.00003 0.00003 -0.00000 1.95301 A52 1.95328 -0.00000 -0.00004 0.00002 -0.00002 1.95326 A53 1.87477 -0.00000 0.00003 -0.00004 -0.00002 1.87475 A54 1.87388 -0.00000 0.00003 -0.00003 0.00000 1.87388 A55 1.88396 0.00000 0.00003 -0.00000 0.00003 1.88399 A56 1.94117 -0.00000 -0.00006 0.00003 -0.00003 1.94114 A57 1.95994 0.00000 -0.00001 0.00001 0.00000 1.95994 A58 1.92437 0.00000 -0.00001 0.00003 0.00002 1.92438 A59 1.88448 0.00000 0.00004 -0.00001 0.00003 1.88451 A60 1.87833 -0.00000 0.00001 -0.00002 -0.00000 1.87833 A61 1.87227 -0.00000 0.00003 -0.00005 -0.00002 1.87225 D1 -0.97910 -0.00000 -0.00008 0.00000 -0.00008 -0.97918 D2 1.02781 -0.00000 -0.00007 0.00000 -0.00007 1.02774 D3 3.05365 -0.00001 -0.00010 -0.00002 -0.00012 3.05353 D4 1.13109 0.00000 -0.00013 0.00002 -0.00011 1.13098 D5 3.13799 0.00000 -0.00012 0.00002 -0.00010 3.13789 D6 -1.11935 -0.00000 -0.00015 -0.00000 -0.00015 -1.11950 D7 -3.09533 0.00000 -0.00012 -0.00000 -0.00012 -3.09544 D8 -1.08842 -0.00000 -0.00011 0.00000 -0.00011 -1.08853 D9 0.93742 -0.00000 -0.00014 -0.00002 -0.00016 0.93726 D10 0.97033 -0.00000 0.00003 0.00003 0.00006 0.97039 D11 3.09920 -0.00000 -0.00010 0.00005 -0.00005 3.09915 D12 -1.13147 -0.00000 -0.00001 0.00005 0.00003 -1.13144 D13 -1.15091 0.00000 0.00010 0.00001 0.00011 -1.15079 D14 0.97796 -0.00000 -0.00003 0.00003 0.00000 0.97797 D15 3.03048 -0.00000 0.00006 0.00003 0.00009 3.03056 D16 3.10966 0.00000 0.00009 0.00003 0.00011 3.10978 D17 -1.04465 -0.00000 -0.00004 0.00005 0.00000 -1.04465 D18 1.00786 0.00000 0.00004 0.00005 0.00009 1.00795 D19 0.97942 0.00000 -0.00000 -0.00004 -0.00004 0.97938 D20 -1.12904 0.00000 0.00001 -0.00007 -0.00006 -1.12910 D21 3.09936 -0.00000 -0.00002 -0.00006 -0.00008 3.09929 D22 -1.02810 -0.00000 -0.00005 -0.00004 -0.00010 -1.02820 D23 -3.13656 -0.00000 -0.00004 -0.00007 -0.00012 -3.13667 D24 1.09185 -0.00000 -0.00007 -0.00007 -0.00014 1.09172 D25 -3.05202 -0.00000 -0.00001 -0.00004 -0.00004 -3.05207 D26 1.12271 -0.00000 0.00001 -0.00007 -0.00006 1.12264 D27 -0.93207 -0.00000 -0.00002 -0.00006 -0.00008 -0.93215 D28 -3.06352 0.00000 -0.00052 -0.00009 -0.00060 -3.06413 D29 1.10555 -0.00000 -0.00052 -0.00011 -0.00063 1.10492 D30 -1.00761 -0.00000 -0.00055 -0.00008 -0.00064 -1.00824 D31 1.01873 0.00000 -0.00051 -0.00011 -0.00062 1.01811 D32 -1.09539 0.00000 -0.00051 -0.00014 -0.00065 -1.09604 D33 3.07465 -0.00000 -0.00055 -0.00011 -0.00066 3.07399 D34 -1.02120 0.00000 -0.00048 -0.00011 -0.00059 -1.02179 D35 -3.13532 -0.00000 -0.00049 -0.00013 -0.00062 -3.13593 D36 1.03472 -0.00000 -0.00052 -0.00010 -0.00062 1.03409 D37 -0.97119 0.00000 0.00006 0.00004 0.00010 -0.97109 D38 1.13379 0.00000 0.00003 0.00009 0.00012 1.13390 D39 -3.11500 0.00000 0.00003 0.00002 0.00006 -3.11494 D40 1.14475 -0.00000 0.00003 0.00006 0.00010 1.14485 D41 -3.03346 0.00000 0.00001 0.00011 0.00012 -3.03334 D42 -0.99906 -0.00000 0.00001 0.00005 0.00006 -0.99901 D43 -3.11367 -0.00000 0.00007 0.00005 0.00012 -3.11355 D44 -1.00869 0.00000 0.00004 0.00010 0.00013 -1.00856 D45 1.02571 -0.00000 0.00004 0.00003 0.00007 1.02578 D46 0.91267 -0.00000 -0.00006 0.00003 -0.00004 0.91263 D47 -1.16645 0.00000 -0.00004 0.00007 0.00004 -1.16641 D48 3.01243 0.00000 -0.00003 0.00012 0.00009 3.01252 D49 -1.20865 -0.00000 -0.00008 0.00005 -0.00003 -1.20868 D50 2.99542 0.00000 -0.00005 0.00010 0.00005 2.99546 D51 0.89111 0.00000 -0.00004 0.00014 0.00010 0.89121 D52 3.06201 0.00000 -0.00002 0.00004 0.00002 3.06203 D53 0.98289 0.00000 0.00000 0.00009 0.00009 0.98299 D54 -1.12141 0.00000 0.00001 0.00013 0.00014 -1.12127 D55 -0.91086 0.00000 0.00005 -0.00005 -0.00001 -0.91087 D56 -3.05341 0.00000 0.00011 -0.00008 0.00003 -3.05338 D57 1.20733 0.00000 0.00008 -0.00009 -0.00000 1.20733 D58 1.21811 0.00000 0.00004 -0.00010 -0.00006 1.21805 D59 -0.92444 0.00000 0.00010 -0.00013 -0.00002 -0.92446 D60 -2.94688 0.00000 0.00008 -0.00014 -0.00006 -2.94694 D61 -3.01326 -0.00000 0.00001 -0.00018 -0.00017 -3.01342 D62 1.12738 -0.00000 0.00007 -0.00020 -0.00013 1.12725 D63 -0.89506 -0.00000 0.00005 -0.00021 -0.00016 -0.89522 D64 -1.00645 -0.00000 -0.00019 -0.00014 -0.00034 -1.00679 D65 -3.12498 -0.00000 -0.00021 -0.00013 -0.00034 -3.12532 D66 1.10323 0.00000 -0.00019 -0.00011 -0.00030 1.10293 D67 -1.16992 -0.00001 -0.00056 -0.00010 -0.00066 -1.17058 D68 0.94454 -0.00000 -0.00055 -0.00006 -0.00061 0.94393 D69 3.02667 -0.00000 -0.00057 -0.00005 -0.00061 3.02606 D70 0.98227 -0.00000 -0.00055 -0.00007 -0.00062 0.98165 D71 3.09673 0.00000 -0.00055 -0.00003 -0.00058 3.09616 D72 -1.10432 0.00000 -0.00056 -0.00002 -0.00058 -1.10489 D73 3.03152 -0.00000 -0.00051 -0.00007 -0.00058 3.03094 D74 -1.13721 0.00000 -0.00050 -0.00003 -0.00053 -1.13774 D75 0.94493 0.00000 -0.00052 -0.00001 -0.00053 0.94440 D76 -3.13557 0.00000 -0.00067 0.00012 -0.00055 -3.13612 D77 -1.05210 0.00000 -0.00066 0.00009 -0.00057 -1.05267 D78 1.06509 0.00000 -0.00067 0.00012 -0.00055 1.06454 D79 1.02278 -0.00000 -0.00068 0.00009 -0.00059 1.02219 D80 3.10625 -0.00000 -0.00068 0.00007 -0.00061 3.10565 D81 -1.05975 -0.00000 -0.00069 0.00010 -0.00058 -1.06033 D82 -1.01171 -0.00000 -0.00069 0.00007 -0.00061 -1.01232 D83 1.07176 -0.00000 -0.00068 0.00005 -0.00063 1.07113 D84 -3.09424 -0.00000 -0.00069 0.00008 -0.00061 -3.09485 D85 -0.93963 -0.00000 -0.00036 0.00003 -0.00033 -0.93996 D86 1.17449 0.00000 -0.00036 0.00005 -0.00031 1.17418 D87 -3.02188 -0.00000 -0.00033 0.00001 -0.00032 -3.02220 D88 1.14245 0.00000 -0.00037 0.00002 -0.00035 1.14210 D89 -3.02663 0.00000 -0.00037 0.00004 -0.00033 -3.02695 D90 -0.93981 0.00000 -0.00034 0.00000 -0.00034 -0.94015 D91 -3.09119 -0.00000 -0.00036 0.00004 -0.00033 -3.09151 D92 -0.97707 -0.00000 -0.00036 0.00006 -0.00030 -0.97737 D93 1.10974 -0.00000 -0.00034 0.00002 -0.00032 1.10943 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002189 0.001800 NO RMS Displacement 0.000496 0.001200 YES Predicted change in Energy=-2.114930D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025112 0.030895 0.011710 2 6 0 0.007799 -0.007069 1.552601 3 6 0 1.478233 -0.044612 2.014394 4 6 0 2.283891 1.136241 1.457988 5 6 0 2.222020 1.226657 -0.068466 6 6 0 0.776342 1.210926 -0.553473 7 1 0 0.769552 1.185512 -1.646219 8 1 0 0.306903 2.154123 -0.252217 9 8 0 2.885575 0.116341 -0.694653 10 1 0 3.800306 0.093925 -0.393087 11 1 0 2.701643 2.157824 -0.397865 12 1 0 1.898710 2.075933 1.871531 13 1 0 3.329455 1.067035 1.780940 14 1 0 1.942877 -0.976848 1.681336 15 1 0 1.544319 -0.029067 3.103836 16 1 0 -0.413000 0.946959 1.905267 17 6 0 -0.894947 -1.116854 2.190914 18 6 0 -0.870610 -0.989892 3.727284 19 1 0 0.109578 -1.221673 4.147023 20 1 0 -1.143741 0.020782 4.045402 21 1 0 -1.587205 -1.682899 4.175989 22 6 0 -0.440037 -2.536425 1.805208 23 1 0 -1.097461 -3.279520 2.265146 24 1 0 -0.472452 -2.695155 0.725402 25 1 0 0.576353 -2.745272 2.145612 26 6 0 -2.355714 -0.925606 1.736477 27 1 0 -2.705816 0.089744 1.945611 28 1 0 -2.485258 -1.113348 0.669560 29 1 0 -3.011901 -1.618368 2.269971 30 1 0 0.388075 -0.897819 -0.390299 31 1 0 -1.051713 0.105204 -0.351581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541710 0.000000 3 C 2.505292 1.541700 0.000000 4 C 2.940239 2.548863 1.533977 0.000000 5 C 2.546739 3.008774 2.551010 1.530381 0.000000 6 C 1.534352 2.551416 2.943292 2.514808 1.524947 7 H 2.171028 3.497853 3.926261 3.454236 2.144915 8 H 2.165176 2.831534 3.368082 2.805239 2.135798 9 O 2.996390 3.653352 3.057033 2.456844 1.437086 10 H 3.847292 4.263686 3.347713 2.610060 1.969630 11 H 3.482352 3.968360 3.488044 2.159245 1.098005 12 H 3.367820 2.831283 2.166547 1.096542 2.142286 13 H 3.931525 3.498463 2.171931 1.096491 2.161526 14 H 2.770592 2.168311 1.093565 2.152050 2.827572 15 H 3.468134 2.183508 1.091556 2.147958 3.478451 16 H 2.138969 1.100734 2.138197 2.740275 3.304117 17 C 2.612062 1.566529 2.610143 3.964672 4.506920 18 C 3.944916 2.542988 3.056896 4.429563 5.374493 19 H 4.322948 2.866470 2.794065 4.185487 5.312917 20 H 4.185941 2.746065 3.317231 4.437074 5.450358 21 H 4.766387 3.497800 4.093090 5.506402 6.402431 22 C 3.159102 2.581087 3.151610 4.585719 4.975740 23 H 4.145690 3.526790 4.142668 5.619963 6.063854 24 H 2.853211 2.853192 3.534409 4.776369 4.824004 25 H 3.552802 2.858788 2.850293 4.295888 4.835968 26 C 3.053100 2.542383 3.943671 5.084752 5.370820 27 H 3.305996 2.743635 4.186771 5.121534 5.443588 28 H 2.791841 2.866871 4.319726 5.331702 5.308369 29 H 4.091542 3.497069 4.764801 6.024334 6.399718 30 H 1.093089 2.170923 2.774699 3.338814 2.824947 31 H 1.091518 2.181990 3.467118 3.932407 3.472051 6 7 8 9 10 6 C 0.000000 7 H 1.093062 0.000000 8 H 1.095786 1.759401 0.000000 9 O 2.380527 2.554634 3.316301 0.000000 10 H 3.227657 3.456496 4.058093 0.963420 0.000000 11 H 2.151189 2.497349 2.399168 2.071127 2.338110 12 H 2.808664 3.800318 2.655234 3.376271 3.559904 13 H 3.462453 4.279318 3.801488 2.688756 2.427970 14 H 3.337893 4.138250 4.027160 2.780120 2.983258 15 H 3.937421 4.963718 4.190538 4.030959 4.163301 16 H 2.744015 3.750785 2.574926 4.281368 4.874633 17 C 3.967799 4.774415 4.255892 4.913208 5.494402 18 C 5.087332 6.024704 5.206515 5.906455 6.322150 19 H 5.334490 6.308072 5.548716 5.739187 5.997072 20 H 5.123751 6.116522 5.012489 6.221949 6.644482 21 H 6.027305 6.905085 6.157873 6.853188 7.284150 22 C 4.591906 5.218072 5.176114 4.934183 5.452683 23 H 5.623154 6.222622 6.150921 6.013057 6.514173 24 H 4.295635 4.714524 5.007856 4.604065 5.223643 25 H 4.793387 5.465014 5.461342 4.646336 4.989981 26 C 4.429269 5.066236 4.530912 5.870874 6.593260 27 H 4.430339 5.116653 4.262463 6.183474 6.913693 28 H 4.187613 4.608838 4.395703 5.676183 6.488069 29 H 5.507044 6.123535 5.622062 6.824840 7.511990 30 H 2.150391 2.462342 3.056142 2.712684 3.553433 31 H 2.145965 2.481967 2.460443 3.952221 4.852209 11 12 13 14 15 11 H 0.000000 12 H 2.408644 0.000000 13 H 2.516180 1.753030 0.000000 14 H 3.837313 3.059019 2.471837 0.000000 15 H 4.287634 2.464791 2.477540 1.755176 0.000000 16 H 4.058524 2.572883 3.746445 3.049809 2.494052 17 C 5.510059 4.254458 4.773157 2.886610 2.822540 18 C 6.299680 4.529044 5.065546 3.478762 2.672781 19 H 6.228628 4.387832 4.604796 3.082294 2.137529 20 H 6.252724 4.266834 5.121711 4.013887 2.848631 21 H 7.352926 5.620583 6.121433 4.379872 3.700151 22 C 6.062974 5.171846 5.214843 2.850597 3.451225 23 H 7.147694 6.149216 6.222908 3.858340 4.271750 24 H 5.906608 5.449707 5.451856 3.114515 4.102724 25 H 5.918318 5.006773 4.716593 2.282601 3.038573 26 C 6.296016 5.208416 6.024429 4.299250 4.228914 27 H 6.245755 5.015187 6.116103 4.776799 4.406728 28 H 6.224460 5.552966 6.308734 4.544304 4.831031 29 H 7.349936 6.157980 6.903864 5.030693 4.896974 30 H 3.832702 4.030024 4.150500 2.591395 3.781615 31 H 4.278209 4.187004 4.966629 3.777718 4.324040 16 17 18 19 20 16 H 0.000000 17 C 2.138502 0.000000 18 C 2.698249 1.541800 0.000000 19 H 3.162519 2.201460 1.091180 0.000000 20 H 2.443760 2.189804 1.094195 1.767719 0.000000 21 H 3.667573 2.177189 1.093208 1.758591 1.765288 22 C 3.484926 1.539771 2.504303 2.741304 3.471740 23 H 4.296640 2.173395 2.726115 3.038608 3.750126 24 H 3.828917 2.194826 3.475305 3.770597 4.341583 25 H 3.830033 2.195113 2.770694 2.558297 3.770807 26 C 2.703539 1.541729 2.484548 3.460644 2.774106 27 H 2.448152 2.189817 2.776320 3.806899 2.618006 28 H 3.172710 2.200822 3.460059 4.340237 3.805552 29 H 3.669904 2.176984 2.665308 3.663922 3.054339 30 H 3.051975 2.890810 4.306653 4.557383 4.781813 31 H 2.491961 2.825293 4.227195 4.831837 4.398757 21 22 23 24 25 21 H 0.000000 22 C 2.768593 0.000000 23 H 2.537788 1.093590 0.000000 24 H 3.764822 1.091892 1.761514 0.000000 25 H 3.151516 1.092035 1.761068 1.766211 0.000000 26 C 2.667456 2.503854 2.720956 2.774933 3.474996 27 H 3.060742 3.471344 3.747111 3.772596 4.341653 28 H 3.664141 2.738206 3.027238 2.560589 3.770327 29 H 2.380510 2.770076 2.534666 3.161324 3.763103 30 H 5.036772 2.862001 3.864027 2.283794 3.143148 31 H 4.897240 3.464692 4.278517 3.055723 4.124534 26 27 28 29 30 26 C 0.000000 27 H 1.094186 0.000000 28 H 1.091027 1.767592 0.000000 29 H 1.093214 1.765373 1.758896 0.000000 30 H 3.471647 4.000490 3.070146 4.376765 0.000000 31 H 2.668891 2.830793 2.140713 3.699402 1.755147 31 31 H 0.000000 Stoichiometry C10H20O Framework group C1[X(C10H20O)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.391202 -1.255078 -0.002440 2 6 0 -0.406093 -0.005045 -0.425063 3 6 0 0.395023 1.250106 -0.025504 4 6 0 1.805599 1.245484 -0.628281 5 6 0 2.598496 -0.012521 -0.266613 6 6 0 1.802952 -1.269198 -0.603271 7 1 0 2.356349 -2.143670 -0.251366 8 1 0 1.739094 -1.348452 -1.694320 9 8 0 2.895202 -0.068962 1.138377 10 1 0 3.386538 0.723206 1.381762 11 1 0 3.541642 -0.022709 -0.828739 12 1 0 1.742266 1.306643 -1.721283 13 1 0 2.358618 2.135315 -0.304763 14 1 0 0.477027 1.300686 1.063808 15 1 0 -0.118454 2.158034 -0.347220 16 1 0 -0.456775 -0.014438 -1.524589 17 6 0 -1.896813 0.003654 0.056282 18 6 0 -2.622495 1.238484 -0.514444 19 1 0 -2.241400 2.172471 -0.098380 20 1 0 -2.522887 1.288253 -1.602959 21 1 0 -3.689624 1.191820 -0.281721 22 6 0 -2.017255 0.025405 1.591181 23 1 0 -3.070531 0.025283 1.885370 24 1 0 -1.550039 -0.848977 2.048775 25 1 0 -1.558219 0.917032 2.023416 26 6 0 -2.624503 -1.245807 -0.478735 27 1 0 -2.521359 -1.329475 -1.564830 28 1 0 -2.247239 -2.167266 -0.032725 29 1 0 -3.692231 -1.188493 -0.251162 30 1 0 0.473714 -1.290604 1.086951 31 1 0 -0.124785 -2.165855 -0.311718 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9738896 0.6626754 0.6170605 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 417 symmetry adapted basis functions of A symmetry. 417 basis functions, 622 primitive gaussians, 439 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 695.3133026148 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 417 RedAO= T EigKep= 3.52D-06 NBF= 417 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 417 Initial guess from the checkpoint file: "/scratch/webmo-13362/672881/Gau-4543.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000155 0.000005 0.000009 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -468.488444362 A.U. after 6 cycles NFock= 6 Conv=0.72D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001824 0.000000509 0.000006471 2 6 0.000000379 -0.000003251 -0.000002193 3 6 -0.000004523 -0.000000874 -0.000001751 4 6 0.000001317 -0.000000186 -0.000012691 5 6 -0.000025309 0.000031327 0.000026470 6 6 0.000009492 -0.000000258 0.000000929 7 1 -0.000001153 0.000003513 0.000000894 8 1 -0.000002002 0.000001603 0.000001920 9 8 0.000017223 -0.000024447 -0.000014923 10 1 -0.000002872 0.000004235 0.000001484 11 1 0.000001018 0.000000077 -0.000001924 12 1 -0.000001983 0.000000756 0.000006021 13 1 -0.000000725 0.000002190 0.000002086 14 1 0.000000177 -0.000000833 0.000001321 15 1 0.000000178 0.000000151 0.000001420 16 1 -0.000000881 0.000000827 0.000001328 17 6 0.000002324 -0.000001820 -0.000001119 18 6 -0.000000769 -0.000000108 -0.000009563 19 1 0.000000791 -0.000003922 0.000001748 20 1 -0.000000709 -0.000002568 0.000001306 21 1 0.000000777 -0.000003719 0.000001431 22 6 -0.000001179 0.000009646 0.000000639 23 1 0.000001613 -0.000003678 -0.000002588 24 1 0.000000770 -0.000002657 -0.000001828 25 1 0.000002545 -0.000002136 -0.000001679 26 6 0.000009171 0.000000990 0.000003658 27 1 -0.000002111 -0.000001899 -0.000000844 28 1 -0.000002133 -0.000002075 -0.000002937 29 1 -0.000001831 -0.000002745 -0.000002664 30 1 0.000000080 0.000001666 -0.000001429 31 1 -0.000001496 -0.000000315 -0.000000995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031327 RMS 0.000006827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032793 RMS 0.000002794 Search for a local minimum. Step number 12 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -3.25D-08 DEPred=-2.11D-08 R= 1.53D+00 Trust test= 1.53D+00 RLast= 3.41D-03 DXMaxT set to 5.79D-01 ITU= 0 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00083 0.00238 0.00259 0.00277 0.00376 Eigenvalues --- 0.00479 0.00491 0.00581 0.01757 0.01874 Eigenvalues --- 0.03310 0.03639 0.03761 0.04303 0.04410 Eigenvalues --- 0.04704 0.04803 0.04856 0.04947 0.05103 Eigenvalues --- 0.05254 0.05276 0.05340 0.05406 0.05478 Eigenvalues --- 0.05495 0.05506 0.05523 0.05900 0.06271 Eigenvalues --- 0.06466 0.07915 0.08155 0.08244 0.08339 Eigenvalues --- 0.08396 0.08482 0.09567 0.12282 0.13573 Eigenvalues --- 0.14596 0.14923 0.15376 0.15842 0.15852 Eigenvalues --- 0.15973 0.15995 0.16000 0.16001 0.16017 Eigenvalues --- 0.16037 0.16112 0.16402 0.16782 0.20670 Eigenvalues --- 0.21003 0.25578 0.27038 0.27538 0.27578 Eigenvalues --- 0.27893 0.28324 0.28491 0.28797 0.29014 Eigenvalues --- 0.29808 0.31603 0.31774 0.31904 0.31993 Eigenvalues --- 0.32019 0.32074 0.32169 0.32178 0.32184 Eigenvalues --- 0.32191 0.32197 0.32214 0.32254 0.32289 Eigenvalues --- 0.32342 0.32391 0.32489 0.32959 0.33224 Eigenvalues --- 0.37243 0.59066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-4.81884969D-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. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.17193 -0.12633 -0.04561 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00011968 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91341 -0.00000 -0.00000 -0.00001 -0.00002 2.91339 R2 2.89951 0.00000 -0.00001 0.00000 -0.00000 2.89950 R3 2.06564 -0.00000 0.00000 -0.00000 0.00000 2.06564 R4 2.06267 0.00000 0.00000 0.00000 0.00001 2.06268 R5 2.91339 -0.00000 0.00000 -0.00001 -0.00001 2.91338 R6 2.08008 0.00000 0.00000 0.00000 0.00001 2.08009 R7 2.96031 -0.00000 0.00002 -0.00001 0.00001 2.96032 R8 2.89880 0.00000 -0.00000 0.00001 0.00000 2.89880 R9 2.06654 0.00000 0.00000 0.00000 0.00001 2.06654 R10 2.06274 0.00000 0.00000 0.00000 0.00000 2.06274 R11 2.89200 -0.00001 -0.00001 -0.00003 -0.00005 2.89196 R12 2.07216 0.00000 0.00001 0.00001 0.00001 2.07218 R13 2.07207 0.00000 0.00000 0.00000 0.00000 2.07207 R14 2.88173 -0.00001 0.00000 -0.00003 -0.00003 2.88171 R15 2.71570 0.00003 0.00003 0.00008 0.00012 2.71581 R16 2.07493 0.00000 0.00000 -0.00000 -0.00000 2.07493 R17 2.06559 0.00000 0.00000 -0.00000 0.00000 2.06559 R18 2.07074 0.00000 0.00000 0.00000 0.00000 2.07074 R19 1.82060 -0.00000 -0.00000 -0.00000 -0.00001 1.82059 R20 2.91358 -0.00000 0.00000 -0.00001 -0.00001 2.91357 R21 2.90975 -0.00000 0.00000 -0.00002 -0.00001 2.90973 R22 2.91345 -0.00000 -0.00000 -0.00001 -0.00001 2.91344 R23 2.06203 0.00000 0.00000 0.00000 0.00001 2.06204 R24 2.06773 0.00000 0.00000 0.00000 0.00000 2.06773 R25 2.06586 0.00000 0.00000 0.00000 0.00001 2.06587 R26 2.06659 0.00000 0.00000 0.00000 0.00001 2.06659 R27 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R28 2.06365 0.00000 0.00000 0.00000 0.00001 2.06365 R29 2.06771 0.00000 0.00000 0.00000 0.00000 2.06771 R30 2.06174 0.00000 0.00000 0.00001 0.00001 2.06175 R31 2.06587 0.00000 0.00000 0.00000 0.00001 2.06588 A1 1.95621 -0.00000 0.00000 -0.00000 0.00000 1.95621 A2 1.91621 0.00000 -0.00001 0.00001 -0.00000 1.91621 A3 1.93308 0.00000 0.00001 0.00000 0.00001 1.93309 A4 1.89706 -0.00000 -0.00000 -0.00000 -0.00001 1.89705 A5 1.89264 -0.00000 0.00000 0.00000 0.00001 1.89265 A6 1.86602 -0.00000 -0.00000 -0.00001 -0.00001 1.86601 A7 1.89688 -0.00000 0.00000 0.00001 0.00001 1.89689 A8 1.86577 -0.00000 0.00001 -0.00000 0.00001 1.86579 A9 1.99588 0.00000 -0.00001 0.00000 -0.00000 1.99587 A10 1.86477 0.00000 -0.00001 -0.00000 -0.00001 1.86476 A11 1.99361 -0.00000 0.00001 -0.00001 0.00000 1.99361 A12 1.83710 0.00000 -0.00001 0.00000 -0.00001 1.83709 A13 1.95362 -0.00000 -0.00000 0.00000 -0.00000 1.95361 A14 1.91217 -0.00000 -0.00000 0.00001 0.00000 1.91217 A15 1.93516 0.00000 0.00000 -0.00000 -0.00000 1.93515 A16 1.89928 0.00000 0.00001 0.00001 0.00002 1.89930 A17 1.89574 -0.00000 -0.00001 -0.00001 -0.00002 1.89572 A18 1.86543 -0.00000 0.00000 -0.00001 -0.00000 1.86543 A19 1.96713 0.00000 0.00001 0.00000 0.00001 1.96714 A20 1.91602 -0.00000 -0.00001 -0.00002 -0.00003 1.91599 A21 1.92346 -0.00000 0.00001 0.00000 0.00001 1.92346 A22 1.88739 0.00000 -0.00000 0.00002 0.00002 1.88741 A23 1.91352 0.00000 -0.00000 0.00001 0.00001 1.91353 A24 1.85247 -0.00000 -0.00001 -0.00001 -0.00002 1.85245 A25 1.93366 0.00000 0.00001 0.00001 0.00002 1.93368 A26 1.95013 -0.00000 -0.00000 -0.00002 -0.00003 1.95010 A27 1.90887 0.00000 0.00001 0.00004 0.00005 1.90892 A28 1.86626 0.00000 -0.00001 -0.00001 -0.00003 1.86623 A29 1.90439 -0.00000 0.00000 0.00002 0.00002 1.90441 A30 1.89949 -0.00000 -0.00001 -0.00003 -0.00004 1.89945 A31 1.96705 0.00000 -0.00002 -0.00001 -0.00002 1.96703 A32 1.92530 -0.00000 0.00001 0.00001 0.00002 1.92531 A33 1.91446 -0.00000 0.00001 -0.00001 -0.00000 1.91446 A34 1.90084 0.00000 -0.00002 0.00001 -0.00000 1.90084 A35 1.88580 -0.00000 0.00001 0.00000 0.00001 1.88581 A36 1.86732 -0.00000 0.00001 -0.00001 0.00000 1.86732 A37 1.89651 -0.00000 -0.00001 -0.00003 -0.00004 1.89647 A38 1.91623 0.00000 0.00001 -0.00000 0.00001 1.91623 A39 1.96147 0.00000 0.00000 0.00000 0.00000 1.96147 A40 1.91561 -0.00000 -0.00002 0.00000 -0.00001 1.91560 A41 1.89744 -0.00000 -0.00000 -0.00001 -0.00001 1.89743 A42 1.87388 0.00000 -0.00000 0.00000 0.00000 1.87388 A43 1.89701 0.00000 0.00001 0.00000 0.00001 1.89702 A44 1.96059 0.00000 -0.00001 0.00001 0.00000 1.96059 A45 1.94103 0.00000 0.00000 0.00001 0.00001 1.94104 A46 1.92459 0.00000 -0.00000 0.00001 0.00001 1.92459 A47 1.88451 -0.00000 0.00001 -0.00000 0.00001 1.88452 A48 1.87160 -0.00000 -0.00000 -0.00002 -0.00002 1.87157 A49 1.87819 -0.00000 0.00000 -0.00001 -0.00001 1.87819 A50 1.92143 0.00000 0.00000 0.00001 0.00001 1.92144 A51 1.95301 0.00000 -0.00000 0.00001 0.00001 1.95302 A52 1.95326 0.00000 -0.00000 0.00001 0.00001 1.95327 A53 1.87475 -0.00000 -0.00000 -0.00002 -0.00002 1.87473 A54 1.87388 -0.00000 0.00000 -0.00001 -0.00001 1.87387 A55 1.88399 -0.00000 0.00001 -0.00001 -0.00000 1.88398 A56 1.94114 0.00000 -0.00001 0.00002 0.00001 1.94115 A57 1.95994 0.00000 0.00000 0.00001 0.00001 1.95995 A58 1.92438 0.00000 0.00000 0.00001 0.00001 1.92440 A59 1.88451 -0.00000 0.00001 -0.00001 -0.00000 1.88451 A60 1.87833 -0.00000 0.00000 -0.00001 -0.00001 1.87832 A61 1.87225 -0.00000 -0.00000 -0.00002 -0.00003 1.87222 D1 -0.97918 -0.00000 -0.00002 0.00000 -0.00002 -0.97919 D2 1.02774 -0.00000 -0.00002 0.00000 -0.00001 1.02773 D3 3.05353 0.00000 -0.00003 0.00001 -0.00002 3.05351 D4 1.13098 -0.00000 -0.00003 0.00000 -0.00003 1.13095 D5 3.13789 -0.00000 -0.00003 0.00001 -0.00002 3.13787 D6 -1.11950 -0.00000 -0.00004 0.00001 -0.00003 -1.11953 D7 -3.09544 -0.00000 -0.00003 0.00000 -0.00003 -3.09547 D8 -1.08853 -0.00000 -0.00003 0.00000 -0.00003 -1.08856 D9 0.93726 -0.00000 -0.00004 0.00001 -0.00003 0.93723 D10 0.97039 -0.00000 0.00002 0.00000 0.00002 0.97041 D11 3.09915 0.00000 -0.00001 0.00002 0.00001 3.09916 D12 -1.13144 -0.00000 0.00001 0.00001 0.00002 -1.13142 D13 -1.15079 -0.00000 0.00003 -0.00001 0.00003 -1.15077 D14 0.97797 -0.00000 0.00001 0.00001 0.00002 0.97798 D15 3.03056 -0.00000 0.00002 0.00000 0.00003 3.03059 D16 3.10978 -0.00000 0.00003 0.00000 0.00004 3.10981 D17 -1.04465 0.00000 0.00001 0.00002 0.00003 -1.04462 D18 1.00795 -0.00000 0.00002 0.00001 0.00004 1.00799 D19 0.97938 0.00000 -0.00001 -0.00002 -0.00003 0.97934 D20 -1.12910 -0.00000 -0.00002 -0.00004 -0.00006 -1.12916 D21 3.09929 -0.00000 -0.00002 -0.00004 -0.00006 3.09923 D22 -1.02820 0.00000 -0.00002 -0.00002 -0.00004 -1.02824 D23 -3.13667 -0.00000 -0.00003 -0.00004 -0.00007 -3.13675 D24 1.09172 -0.00000 -0.00003 -0.00004 -0.00007 1.09164 D25 -3.05207 0.00000 -0.00001 -0.00002 -0.00003 -3.05210 D26 1.12264 -0.00000 -0.00002 -0.00004 -0.00006 1.12258 D27 -0.93215 -0.00000 -0.00002 -0.00003 -0.00006 -0.93221 D28 -3.06413 -0.00000 -0.00017 0.00003 -0.00014 -3.06427 D29 1.10492 0.00000 -0.00017 0.00004 -0.00014 1.10478 D30 -1.00824 -0.00000 -0.00018 0.00003 -0.00014 -1.00839 D31 1.01811 -0.00000 -0.00017 0.00002 -0.00015 1.01796 D32 -1.09604 0.00000 -0.00018 0.00003 -0.00014 -1.09618 D33 3.07399 0.00000 -0.00018 0.00003 -0.00015 3.07384 D34 -1.02179 -0.00000 -0.00016 0.00003 -0.00013 -1.02192 D35 -3.13593 0.00000 -0.00017 0.00004 -0.00013 -3.13606 D36 1.03409 0.00000 -0.00017 0.00003 -0.00014 1.03396 D37 -0.97109 0.00000 0.00002 0.00003 0.00005 -0.97104 D38 1.13390 0.00000 0.00003 0.00004 0.00007 1.13397 D39 -3.11494 -0.00000 0.00001 0.00001 0.00003 -3.11492 D40 1.14485 0.00000 0.00003 0.00004 0.00007 1.14492 D41 -3.03334 0.00000 0.00003 0.00006 0.00009 -3.03326 D42 -0.99901 -0.00000 0.00002 0.00003 0.00005 -0.99896 D43 -3.11355 -0.00000 0.00003 0.00004 0.00007 -3.11348 D44 -1.00856 0.00000 0.00003 0.00005 0.00008 -1.00847 D45 1.02578 -0.00000 0.00002 0.00003 0.00004 1.02583 D46 0.91263 -0.00000 -0.00001 -0.00001 -0.00002 0.91262 D47 -1.16641 -0.00000 0.00000 0.00002 0.00002 -1.16639 D48 3.01252 0.00000 0.00001 0.00005 0.00006 3.01257 D49 -1.20868 0.00000 -0.00001 0.00000 -0.00000 -1.20868 D50 2.99546 0.00000 0.00000 0.00003 0.00003 2.99549 D51 0.89121 0.00000 0.00001 0.00006 0.00007 0.89128 D52 3.06203 -0.00000 0.00000 0.00000 0.00001 3.06204 D53 0.98299 -0.00000 0.00001 0.00003 0.00004 0.98303 D54 -1.12127 0.00000 0.00002 0.00006 0.00008 -1.12119 D55 -0.91087 0.00000 -0.00000 -0.00001 -0.00001 -0.91088 D56 -3.05338 0.00000 0.00001 -0.00002 -0.00001 -3.05339 D57 1.20733 0.00000 0.00000 -0.00002 -0.00002 1.20731 D58 1.21805 -0.00000 -0.00001 -0.00004 -0.00004 1.21800 D59 -0.92446 -0.00000 0.00000 -0.00005 -0.00005 -0.92451 D60 -2.94694 -0.00000 -0.00000 -0.00005 -0.00005 -2.94699 D61 -3.01342 -0.00000 -0.00002 -0.00008 -0.00010 -3.01352 D62 1.12725 -0.00000 -0.00001 -0.00009 -0.00010 1.12715 D63 -0.89522 -0.00000 -0.00002 -0.00009 -0.00011 -0.89533 D64 -1.00679 0.00000 -0.00001 0.00004 0.00003 -1.00676 D65 -3.12532 -0.00000 -0.00001 0.00004 0.00004 -3.12528 D66 1.10293 0.00000 0.00000 0.00005 0.00005 1.10298 D67 -1.17058 -0.00000 -0.00016 -0.00001 -0.00017 -1.17075 D68 0.94393 -0.00000 -0.00016 0.00000 -0.00015 0.94377 D69 3.02606 0.00000 -0.00016 0.00001 -0.00015 3.02591 D70 0.98165 -0.00000 -0.00016 -0.00001 -0.00017 0.98148 D71 3.09616 0.00000 -0.00015 -0.00000 -0.00015 3.09601 D72 -1.10489 0.00000 -0.00015 0.00000 -0.00014 -1.10504 D73 3.03094 -0.00000 -0.00015 -0.00001 -0.00016 3.03078 D74 -1.13774 0.00000 -0.00014 -0.00000 -0.00014 -1.13788 D75 0.94440 0.00000 -0.00014 0.00000 -0.00014 0.94426 D76 -3.13612 0.00000 -0.00016 -0.00004 -0.00020 -3.13632 D77 -1.05267 -0.00000 -0.00016 -0.00005 -0.00021 -1.05287 D78 1.06454 0.00000 -0.00016 -0.00004 -0.00020 1.06434 D79 1.02219 -0.00000 -0.00017 -0.00004 -0.00020 1.02199 D80 3.10565 -0.00000 -0.00017 -0.00004 -0.00021 3.10543 D81 -1.06033 0.00000 -0.00017 -0.00004 -0.00020 -1.06054 D82 -1.01232 -0.00000 -0.00017 -0.00004 -0.00021 -1.01253 D83 1.07113 -0.00000 -0.00017 -0.00004 -0.00022 1.07092 D84 -3.09485 -0.00000 -0.00017 -0.00004 -0.00021 -3.09505 D85 -0.93996 0.00000 -0.00010 0.00005 -0.00004 -0.94000 D86 1.17418 0.00000 -0.00009 0.00006 -0.00003 1.17415 D87 -3.02220 -0.00000 -0.00009 0.00005 -0.00005 -3.02225 D88 1.14210 0.00000 -0.00010 0.00006 -0.00004 1.14205 D89 -3.02695 0.00000 -0.00009 0.00006 -0.00003 -3.02698 D90 -0.94015 -0.00000 -0.00010 0.00005 -0.00005 -0.94019 D91 -3.09151 -0.00000 -0.00010 0.00005 -0.00004 -3.09156 D92 -0.97737 0.00000 -0.00009 0.00006 -0.00003 -0.97741 D93 1.10943 -0.00000 -0.00009 0.00004 -0.00005 1.10938 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000617 0.001800 YES RMS Displacement 0.000120 0.001200 YES Predicted change in Energy=-3.844601D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5417 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5344 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0931 -DE/DX = 0.0 ! ! R4 R(1,31) 1.0915 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5417 -DE/DX = 0.0 ! ! R6 R(2,16) 1.1007 -DE/DX = 0.0 ! ! R7 R(2,17) 1.5665 -DE/DX = 0.0 ! ! R8 R(3,4) 1.534 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0936 -DE/DX = 0.0 ! ! R10 R(3,15) 1.0916 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5304 -DE/DX = 0.0 ! ! R12 R(4,12) 1.0965 -DE/DX = 0.0 ! ! R13 R(4,13) 1.0965 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5249 -DE/DX = 0.0 ! ! R15 R(5,9) 1.4371 -DE/DX = 0.0 ! ! R16 R(5,11) 1.098 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0931 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0958 -DE/DX = 0.0 ! ! R19 R(9,10) 0.9634 -DE/DX = 0.0 ! ! R20 R(17,18) 1.5418 -DE/DX = 0.0 ! ! R21 R(17,22) 1.5398 -DE/DX = 0.0 ! ! R22 R(17,26) 1.5417 -DE/DX = 0.0 ! ! R23 R(18,19) 1.0912 -DE/DX = 0.0 ! ! R24 R(18,20) 1.0942 -DE/DX = 0.0 ! ! R25 R(18,21) 1.0932 -DE/DX = 0.0 ! ! R26 R(22,23) 1.0936 -DE/DX = 0.0 ! ! R27 R(22,24) 1.0919 -DE/DX = 0.0 ! ! R28 R(22,25) 1.092 -DE/DX = 0.0 ! ! R29 R(26,27) 1.0942 -DE/DX = 0.0 ! ! R30 R(26,28) 1.091 -DE/DX = 0.0 ! ! R31 R(26,29) 1.0932 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.0828 -DE/DX = 0.0 ! ! A2 A(2,1,30) 109.7909 -DE/DX = 0.0 ! ! A3 A(2,1,31) 110.7572 -DE/DX = 0.0 ! ! A4 A(6,1,30) 108.6937 -DE/DX = 0.0 ! ! A5 A(6,1,31) 108.4404 -DE/DX = 0.0 ! ! A6 A(30,1,31) 106.915 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.6832 -DE/DX = 0.0 ! ! A8 A(1,2,16) 106.9009 -DE/DX = 0.0 ! ! A9 A(1,2,17) 114.3554 -DE/DX = 0.0 ! ! A10 A(3,2,16) 106.8434 -DE/DX = 0.0 ! ! A11 A(3,2,17) 114.2256 -DE/DX = 0.0 ! ! A12 A(16,2,17) 105.2578 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.9339 -DE/DX = 0.0 ! ! A14 A(2,3,14) 109.5592 -DE/DX = 0.0 ! ! A15 A(2,3,15) 110.8763 -DE/DX = 0.0 ! ! A16 A(4,3,14) 108.8206 -DE/DX = 0.0 ! ! A17 A(4,3,15) 108.618 -DE/DX = 0.0 ! ! A18 A(14,3,15) 106.8812 -DE/DX = 0.0 ! ! A19 A(3,4,5) 112.7082 -DE/DX = 0.0 ! ! A20 A(3,4,12) 109.7796 -DE/DX = 0.0 ! ! A21 A(3,4,13) 110.2059 -DE/DX = 0.0 ! ! A22 A(5,4,12) 108.1397 -DE/DX = 0.0 ! ! A23 A(5,4,13) 109.6368 -DE/DX = 0.0 ! ! A24 A(12,4,13) 106.1387 -DE/DX = 0.0 ! ! A25 A(4,5,6) 110.7904 -DE/DX = 0.0 ! ! A26 A(4,5,9) 111.7342 -DE/DX = 0.0 ! ! A27 A(4,5,11) 109.3703 -DE/DX = 0.0 ! ! A28 A(6,5,9) 106.9286 -DE/DX = 0.0 ! ! A29 A(6,5,11) 109.1135 -DE/DX = 0.0 ! ! A30 A(9,5,11) 108.8329 -DE/DX = 0.0 ! ! A31 A(1,6,5) 112.7038 -DE/DX = 0.0 ! ! A32 A(1,6,7) 110.3113 -DE/DX = 0.0 ! ! A33 A(1,6,8) 109.6905 -DE/DX = 0.0 ! ! A34 A(5,6,7) 108.9102 -DE/DX = 0.0 ! ! A35 A(5,6,8) 108.0482 -DE/DX = 0.0 ! ! A36 A(7,6,8) 106.9894 -DE/DX = 0.0 ! ! A37 A(5,9,10) 108.6621 -DE/DX = 0.0 ! ! A38 A(2,17,18) 109.7916 -DE/DX = 0.0 ! ! A39 A(2,17,22) 112.3838 -DE/DX = 0.0 ! ! A40 A(2,17,26) 109.7566 -DE/DX = 0.0 ! ! A41 A(18,17,22) 108.7154 -DE/DX = 0.0 ! ! A42 A(18,17,26) 107.3652 -DE/DX = 0.0 ! ! A43 A(22,17,26) 108.6904 -DE/DX = 0.0 ! ! A44 A(17,18,19) 112.3336 -DE/DX = 0.0 ! ! A45 A(17,18,20) 111.2126 -DE/DX = 0.0 ! ! A46 A(17,18,21) 110.2706 -DE/DX = 0.0 ! ! A47 A(19,18,20) 107.9744 -DE/DX = 0.0 ! ! A48 A(19,18,21) 107.2346 -DE/DX = 0.0 ! ! A49 A(20,18,21) 107.6125 -DE/DX = 0.0 ! ! A50 A(17,22,23) 110.09 -DE/DX = 0.0 ! ! A51 A(17,22,24) 111.8992 -DE/DX = 0.0 ! ! A52 A(17,22,25) 111.9136 -DE/DX = 0.0 ! ! A53 A(23,22,24) 107.4152 -DE/DX = 0.0 ! ! A54 A(23,22,25) 107.3656 -DE/DX = 0.0 ! ! A55 A(24,22,25) 107.9444 -DE/DX = 0.0 ! ! A56 A(17,26,27) 111.2191 -DE/DX = 0.0 ! ! A57 A(17,26,28) 112.2964 -DE/DX = 0.0 ! ! A58 A(17,26,29) 110.259 -DE/DX = 0.0 ! ! A59 A(27,26,28) 107.9747 -DE/DX = 0.0 ! ! A60 A(27,26,29) 107.6202 -DE/DX = 0.0 ! ! A61 A(28,26,29) 107.2719 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -56.1027 -DE/DX = 0.0 ! ! D2 D(6,1,2,16) 58.8852 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) 174.9543 -DE/DX = 0.0 ! ! D4 D(30,1,2,3) 64.8001 -DE/DX = 0.0 ! ! D5 D(30,1,2,16) 179.7881 -DE/DX = 0.0 ! ! D6 D(30,1,2,17) -64.1429 -DE/DX = 0.0 ! ! D7 D(31,1,2,3) -177.3559 -DE/DX = 0.0 ! ! D8 D(31,1,2,16) -62.368 -DE/DX = 0.0 ! ! D9 D(31,1,2,17) 53.7011 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 55.5992 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 177.5681 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -64.8267 -DE/DX = 0.0 ! ! D13 D(30,1,6,5) -65.9356 -DE/DX = 0.0 ! ! D14 D(30,1,6,7) 56.0334 -DE/DX = 0.0 ! ! D15 D(30,1,6,8) 173.6385 -DE/DX = 0.0 ! ! D16 D(31,1,6,5) 178.1771 -DE/DX = 0.0 ! ! D17 D(31,1,6,7) -59.854 -DE/DX = 0.0 ! ! D18 D(31,1,6,8) 57.7511 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 56.1141 -DE/DX = 0.0 ! ! D20 D(1,2,3,14) -64.6927 -DE/DX = 0.0 ! ! D21 D(1,2,3,15) 177.5761 -DE/DX = 0.0 ! ! D22 D(16,2,3,4) -58.9112 -DE/DX = 0.0 ! ! D23 D(16,2,3,14) -179.7181 -DE/DX = 0.0 ! ! D24 D(16,2,3,15) 62.5507 -DE/DX = 0.0 ! ! D25 D(17,2,3,4) -174.8705 -DE/DX = 0.0 ! ! D26 D(17,2,3,14) 64.3227 -DE/DX = 0.0 ! ! D27 D(17,2,3,15) -53.4085 -DE/DX = 0.0 ! ! D28 D(1,2,17,18) -175.5615 -DE/DX = 0.0 ! ! D29 D(1,2,17,22) 63.3071 -DE/DX = 0.0 ! ! D30 D(1,2,17,26) -57.7681 -DE/DX = 0.0 ! ! D31 D(3,2,17,18) 58.3332 -DE/DX = 0.0 ! ! D32 D(3,2,17,22) -62.7982 -DE/DX = 0.0 ! ! D33 D(3,2,17,26) 176.1266 -DE/DX = 0.0 ! ! D34 D(16,2,17,18) -58.5443 -DE/DX = 0.0 ! ! D35 D(16,2,17,22) -179.6757 -DE/DX = 0.0 ! ! D36 D(16,2,17,26) 59.2492 -DE/DX = 0.0 ! ! D37 D(2,3,4,5) -55.6393 -DE/DX = 0.0 ! ! D38 D(2,3,4,12) 64.9679 -DE/DX = 0.0 ! ! D39 D(2,3,4,13) -178.4731 -DE/DX = 0.0 ! ! D40 D(14,3,4,5) 65.595 -DE/DX = 0.0 ! ! D41 D(14,3,4,12) -173.7978 -DE/DX = 0.0 ! ! D42 D(14,3,4,13) -57.2388 -DE/DX = 0.0 ! ! D43 D(15,3,4,5) -178.3933 -DE/DX = 0.0 ! ! D44 D(15,3,4,12) -57.7861 -DE/DX = 0.0 ! ! D45 D(15,3,4,13) 58.7729 -DE/DX = 0.0 ! ! D46 D(3,4,5,6) 52.2901 -DE/DX = 0.0 ! ! D47 D(3,4,5,9) -66.8305 -DE/DX = 0.0 ! ! D48 D(3,4,5,11) 172.6045 -DE/DX = 0.0 ! ! D49 D(12,4,5,6) -69.252 -DE/DX = 0.0 ! ! D50 D(12,4,5,9) 171.6274 -DE/DX = 0.0 ! ! D51 D(12,4,5,11) 51.0624 -DE/DX = 0.0 ! ! D52 D(13,4,5,6) 175.4416 -DE/DX = 0.0 ! ! D53 D(13,4,5,9) 56.321 -DE/DX = 0.0 ! ! D54 D(13,4,5,11) -64.244 -DE/DX = 0.0 ! ! D55 D(4,5,6,1) -52.1891 -DE/DX = 0.0 ! ! D56 D(4,5,6,7) -174.9458 -DE/DX = 0.0 ! ! D57 D(4,5,6,8) 69.1749 -DE/DX = 0.0 ! ! D58 D(9,5,6,1) 69.789 -DE/DX = 0.0 ! ! D59 D(9,5,6,7) -52.9678 -DE/DX = 0.0 ! ! D60 D(9,5,6,8) -168.847 -DE/DX = 0.0 ! ! D61 D(11,5,6,1) -172.6563 -DE/DX = 0.0 ! ! D62 D(11,5,6,7) 64.5869 -DE/DX = 0.0 ! ! D63 D(11,5,6,8) -51.2923 -DE/DX = 0.0 ! ! D64 D(4,5,9,10) -57.6849 -DE/DX = 0.0 ! ! D65 D(6,5,9,10) -179.0678 -DE/DX = 0.0 ! ! D66 D(11,5,9,10) 63.1933 -DE/DX = 0.0 ! ! D67 D(2,17,18,19) -67.0693 -DE/DX = 0.0 ! ! D68 D(2,17,18,20) 54.083 -DE/DX = 0.0 ! ! D69 D(2,17,18,21) 173.3805 -DE/DX = 0.0 ! ! D70 D(22,17,18,19) 56.2445 -DE/DX = 0.0 ! ! D71 D(22,17,18,20) 177.3967 -DE/DX = 0.0 ! ! D72 D(22,17,18,21) -63.3057 -DE/DX = 0.0 ! ! D73 D(26,17,18,19) 173.6602 -DE/DX = 0.0 ! ! D74 D(26,17,18,20) -65.1875 -DE/DX = 0.0 ! ! D75 D(26,17,18,21) 54.11 -DE/DX = 0.0 ! ! D76 D(2,17,22,23) -179.6863 -DE/DX = 0.0 ! ! D77 D(2,17,22,24) -60.3133 -DE/DX = 0.0 ! ! D78 D(2,17,22,25) 60.9936 -DE/DX = 0.0 ! ! D79 D(18,17,22,23) 58.5673 -DE/DX = 0.0 ! ! D80 D(18,17,22,24) 177.9404 -DE/DX = 0.0 ! ! D81 D(18,17,22,25) -60.7527 -DE/DX = 0.0 ! ! D82 D(26,17,22,23) -58.0017 -DE/DX = 0.0 ! ! D83 D(26,17,22,24) 61.3714 -DE/DX = 0.0 ! ! D84 D(26,17,22,25) -177.3217 -DE/DX = 0.0 ! ! D85 D(2,17,26,27) -53.8557 -DE/DX = 0.0 ! ! D86 D(2,17,26,28) 67.2755 -DE/DX = 0.0 ! ! D87 D(2,17,26,29) -173.1595 -DE/DX = 0.0 ! ! D88 D(18,17,26,27) 65.4373 -DE/DX = 0.0 ! ! D89 D(18,17,26,28) -173.4315 -DE/DX = 0.0 ! ! D90 D(18,17,26,29) -53.8665 -DE/DX = 0.0 ! ! D91 D(22,17,26,27) -177.1307 -DE/DX = 0.0 ! ! D92 D(22,17,26,28) -55.9995 -DE/DX = 0.0 ! ! D93 D(22,17,26,29) 63.5655 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025112 0.030895 0.011710 2 6 0 0.007799 -0.007069 1.552601 3 6 0 1.478233 -0.044612 2.014394 4 6 0 2.283891 1.136241 1.457988 5 6 0 2.222020 1.226657 -0.068466 6 6 0 0.776342 1.210926 -0.553473 7 1 0 0.769552 1.185512 -1.646219 8 1 0 0.306903 2.154123 -0.252217 9 8 0 2.885575 0.116341 -0.694653 10 1 0 3.800306 0.093925 -0.393087 11 1 0 2.701643 2.157824 -0.397865 12 1 0 1.898710 2.075933 1.871531 13 1 0 3.329455 1.067035 1.780940 14 1 0 1.942877 -0.976848 1.681336 15 1 0 1.544319 -0.029067 3.103836 16 1 0 -0.413000 0.946959 1.905267 17 6 0 -0.894947 -1.116854 2.190914 18 6 0 -0.870610 -0.989892 3.727284 19 1 0 0.109578 -1.221673 4.147023 20 1 0 -1.143741 0.020782 4.045402 21 1 0 -1.587205 -1.682899 4.175989 22 6 0 -0.440037 -2.536425 1.805208 23 1 0 -1.097461 -3.279520 2.265146 24 1 0 -0.472452 -2.695155 0.725402 25 1 0 0.576353 -2.745272 2.145612 26 6 0 -2.355714 -0.925606 1.736477 27 1 0 -2.705816 0.089744 1.945611 28 1 0 -2.485258 -1.113348 0.669560 29 1 0 -3.011901 -1.618368 2.269971 30 1 0 0.388075 -0.897819 -0.390299 31 1 0 -1.051713 0.105204 -0.351581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541710 0.000000 3 C 2.505292 1.541700 0.000000 4 C 2.940239 2.548863 1.533977 0.000000 5 C 2.546739 3.008774 2.551010 1.530381 0.000000 6 C 1.534352 2.551416 2.943292 2.514808 1.524947 7 H 2.171028 3.497853 3.926261 3.454236 2.144915 8 H 2.165176 2.831534 3.368082 2.805239 2.135798 9 O 2.996390 3.653352 3.057033 2.456844 1.437086 10 H 3.847292 4.263686 3.347713 2.610060 1.969630 11 H 3.482352 3.968360 3.488044 2.159245 1.098005 12 H 3.367820 2.831283 2.166547 1.096542 2.142286 13 H 3.931525 3.498463 2.171931 1.096491 2.161526 14 H 2.770592 2.168311 1.093565 2.152050 2.827572 15 H 3.468134 2.183508 1.091556 2.147958 3.478451 16 H 2.138969 1.100734 2.138197 2.740275 3.304117 17 C 2.612062 1.566529 2.610143 3.964672 4.506920 18 C 3.944916 2.542988 3.056896 4.429563 5.374493 19 H 4.322948 2.866470 2.794065 4.185487 5.312917 20 H 4.185941 2.746065 3.317231 4.437074 5.450358 21 H 4.766387 3.497800 4.093090 5.506402 6.402431 22 C 3.159102 2.581087 3.151610 4.585719 4.975740 23 H 4.145690 3.526790 4.142668 5.619963 6.063854 24 H 2.853211 2.853192 3.534409 4.776369 4.824004 25 H 3.552802 2.858788 2.850293 4.295888 4.835968 26 C 3.053100 2.542383 3.943671 5.084752 5.370820 27 H 3.305996 2.743635 4.186771 5.121534 5.443588 28 H 2.791841 2.866871 4.319726 5.331702 5.308369 29 H 4.091542 3.497069 4.764801 6.024334 6.399718 30 H 1.093089 2.170923 2.774699 3.338814 2.824947 31 H 1.091518 2.181990 3.467118 3.932407 3.472051 6 7 8 9 10 6 C 0.000000 7 H 1.093062 0.000000 8 H 1.095786 1.759401 0.000000 9 O 2.380527 2.554634 3.316301 0.000000 10 H 3.227657 3.456496 4.058093 0.963420 0.000000 11 H 2.151189 2.497349 2.399168 2.071127 2.338110 12 H 2.808664 3.800318 2.655234 3.376271 3.559904 13 H 3.462453 4.279318 3.801488 2.688756 2.427970 14 H 3.337893 4.138250 4.027160 2.780120 2.983258 15 H 3.937421 4.963718 4.190538 4.030959 4.163301 16 H 2.744015 3.750785 2.574926 4.281368 4.874633 17 C 3.967799 4.774415 4.255892 4.913208 5.494402 18 C 5.087332 6.024704 5.206515 5.906455 6.322150 19 H 5.334490 6.308072 5.548716 5.739187 5.997072 20 H 5.123751 6.116522 5.012489 6.221949 6.644482 21 H 6.027305 6.905085 6.157873 6.853188 7.284150 22 C 4.591906 5.218072 5.176114 4.934183 5.452683 23 H 5.623154 6.222622 6.150921 6.013057 6.514173 24 H 4.295635 4.714524 5.007856 4.604065 5.223643 25 H 4.793387 5.465014 5.461342 4.646336 4.989981 26 C 4.429269 5.066236 4.530912 5.870874 6.593260 27 H 4.430339 5.116653 4.262463 6.183474 6.913693 28 H 4.187613 4.608838 4.395703 5.676183 6.488069 29 H 5.507044 6.123535 5.622062 6.824840 7.511990 30 H 2.150391 2.462342 3.056142 2.712684 3.553433 31 H 2.145965 2.481967 2.460443 3.952221 4.852209 11 12 13 14 15 11 H 0.000000 12 H 2.408644 0.000000 13 H 2.516180 1.753030 0.000000 14 H 3.837313 3.059019 2.471837 0.000000 15 H 4.287634 2.464791 2.477540 1.755176 0.000000 16 H 4.058524 2.572883 3.746445 3.049809 2.494052 17 C 5.510059 4.254458 4.773157 2.886610 2.822540 18 C 6.299680 4.529044 5.065546 3.478762 2.672781 19 H 6.228628 4.387832 4.604796 3.082294 2.137529 20 H 6.252724 4.266834 5.121711 4.013887 2.848631 21 H 7.352926 5.620583 6.121433 4.379872 3.700151 22 C 6.062974 5.171846 5.214843 2.850597 3.451225 23 H 7.147694 6.149216 6.222908 3.858340 4.271750 24 H 5.906608 5.449707 5.451856 3.114515 4.102724 25 H 5.918318 5.006773 4.716593 2.282601 3.038573 26 C 6.296016 5.208416 6.024429 4.299250 4.228914 27 H 6.245755 5.015187 6.116103 4.776799 4.406728 28 H 6.224460 5.552966 6.308734 4.544304 4.831031 29 H 7.349936 6.157980 6.903864 5.030693 4.896974 30 H 3.832702 4.030024 4.150500 2.591395 3.781615 31 H 4.278209 4.187004 4.966629 3.777718 4.324040 16 17 18 19 20 16 H 0.000000 17 C 2.138502 0.000000 18 C 2.698249 1.541800 0.000000 19 H 3.162519 2.201460 1.091180 0.000000 20 H 2.443760 2.189804 1.094195 1.767719 0.000000 21 H 3.667573 2.177189 1.093208 1.758591 1.765288 22 C 3.484926 1.539771 2.504303 2.741304 3.471740 23 H 4.296640 2.173395 2.726115 3.038608 3.750126 24 H 3.828917 2.194826 3.475305 3.770597 4.341583 25 H 3.830033 2.195113 2.770694 2.558297 3.770807 26 C 2.703539 1.541729 2.484548 3.460644 2.774106 27 H 2.448152 2.189817 2.776320 3.806899 2.618006 28 H 3.172710 2.200822 3.460059 4.340237 3.805552 29 H 3.669904 2.176984 2.665308 3.663922 3.054339 30 H 3.051975 2.890810 4.306653 4.557383 4.781813 31 H 2.491961 2.825293 4.227195 4.831837 4.398757 21 22 23 24 25 21 H 0.000000 22 C 2.768593 0.000000 23 H 2.537788 1.093590 0.000000 24 H 3.764822 1.091892 1.761514 0.000000 25 H 3.151516 1.092035 1.761068 1.766211 0.000000 26 C 2.667456 2.503854 2.720956 2.774933 3.474996 27 H 3.060742 3.471344 3.747111 3.772596 4.341653 28 H 3.664141 2.738206 3.027238 2.560589 3.770327 29 H 2.380510 2.770076 2.534666 3.161324 3.763103 30 H 5.036772 2.862001 3.864027 2.283794 3.143148 31 H 4.897240 3.464692 4.278517 3.055723 4.124534 26 27 28 29 30 26 C 0.000000 27 H 1.094186 0.000000 28 H 1.091027 1.767592 0.000000 29 H 1.093214 1.765373 1.758896 0.000000 30 H 3.471647 4.000490 3.070146 4.376765 0.000000 31 H 2.668891 2.830793 2.140713 3.699402 1.755147 31 31 H 0.000000 Stoichiometry C10H20O Framework group C1[X(C10H20O)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.391202 -1.255078 -0.002440 2 6 0 -0.406093 -0.005045 -0.425063 3 6 0 0.395023 1.250106 -0.025504 4 6 0 1.805599 1.245484 -0.628281 5 6 0 2.598496 -0.012521 -0.266613 6 6 0 1.802952 -1.269198 -0.603271 7 1 0 2.356349 -2.143670 -0.251366 8 1 0 1.739094 -1.348452 -1.694320 9 8 0 2.895202 -0.068962 1.138377 10 1 0 3.386538 0.723206 1.381762 11 1 0 3.541642 -0.022709 -0.828739 12 1 0 1.742266 1.306643 -1.721283 13 1 0 2.358618 2.135315 -0.304763 14 1 0 0.477027 1.300686 1.063808 15 1 0 -0.118454 2.158034 -0.347220 16 1 0 -0.456775 -0.014438 -1.524589 17 6 0 -1.896813 0.003654 0.056282 18 6 0 -2.622495 1.238484 -0.514444 19 1 0 -2.241400 2.172471 -0.098380 20 1 0 -2.522887 1.288253 -1.602959 21 1 0 -3.689624 1.191820 -0.281721 22 6 0 -2.017255 0.025405 1.591181 23 1 0 -3.070531 0.025283 1.885370 24 1 0 -1.550039 -0.848977 2.048775 25 1 0 -1.558219 0.917032 2.023416 26 6 0 -2.624503 -1.245807 -0.478735 27 1 0 -2.521359 -1.329475 -1.564830 28 1 0 -2.247239 -2.167266 -0.032725 29 1 0 -3.692231 -1.188493 -0.251162 30 1 0 0.473714 -1.290604 1.086951 31 1 0 -0.124785 -2.165855 -0.311718 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9738896 0.6626754 0.6170605 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.12027 -10.21719 -10.17944 -10.16722 -10.16631 Alpha occ. eigenvalues -- -10.16084 -10.15896 -10.15540 -10.15257 -10.15205 Alpha occ. eigenvalues -- -10.15103 -1.02057 -0.83976 -0.80003 -0.74450 Alpha occ. eigenvalues -- -0.72491 -0.68332 -0.68277 -0.61721 -0.61162 Alpha occ. eigenvalues -- -0.56222 -0.52913 -0.50066 -0.48599 -0.45496 Alpha occ. eigenvalues -- -0.44964 -0.43647 -0.43322 -0.42361 -0.40809 Alpha occ. eigenvalues -- -0.38936 -0.38387 -0.37521 -0.36718 -0.36496 Alpha occ. eigenvalues -- -0.36066 -0.34894 -0.34218 -0.33232 -0.32285 Alpha occ. eigenvalues -- -0.31012 -0.29995 -0.29150 -0.27195 Alpha virt. eigenvalues -- -0.00669 0.00752 0.01403 0.01941 0.03029 Alpha virt. eigenvalues -- 0.03373 0.03818 0.03971 0.04770 0.05928 Alpha virt. eigenvalues -- 0.06265 0.06467 0.07055 0.07524 0.07606 Alpha virt. eigenvalues -- 0.08585 0.09040 0.10066 0.10316 0.10602 Alpha virt. eigenvalues -- 0.11006 0.11639 0.12375 0.13075 0.13729 Alpha virt. eigenvalues -- 0.14083 0.14397 0.14906 0.15470 0.15953 Alpha virt. eigenvalues -- 0.16632 0.16874 0.17250 0.17412 0.18017 Alpha virt. eigenvalues -- 0.18504 0.18838 0.19072 0.19637 0.20213 Alpha virt. eigenvalues -- 0.20838 0.21021 0.21113 0.21543 0.22191 Alpha virt. eigenvalues -- 0.22528 0.22623 0.23691 0.24020 0.24208 Alpha virt. eigenvalues -- 0.24708 0.24920 0.25292 0.26116 0.26407 Alpha virt. eigenvalues -- 0.27271 0.27348 0.27740 0.27938 0.29066 Alpha virt. eigenvalues -- 0.29126 0.29816 0.30422 0.31005 0.31612 Alpha virt. eigenvalues -- 0.32406 0.32860 0.33278 0.34244 0.34890 Alpha virt. eigenvalues -- 0.35733 0.36349 0.36846 0.39200 0.41499 Alpha virt. eigenvalues -- 0.42032 0.43899 0.44127 0.44972 0.46186 Alpha virt. eigenvalues -- 0.46263 0.48293 0.49174 0.50481 0.50997 Alpha virt. eigenvalues -- 0.51688 0.52338 0.52463 0.54072 0.54547 Alpha virt. eigenvalues -- 0.54620 0.55736 0.56689 0.57898 0.58574 Alpha virt. eigenvalues -- 0.59549 0.60317 0.61778 0.62240 0.62562 Alpha virt. eigenvalues -- 0.62932 0.63479 0.64281 0.65174 0.65756 Alpha virt. eigenvalues -- 0.65874 0.66541 0.67010 0.67539 0.67850 Alpha virt. eigenvalues -- 0.68909 0.69810 0.70851 0.71026 0.72693 Alpha virt. eigenvalues -- 0.73196 0.74325 0.74508 0.75397 0.75783 Alpha virt. eigenvalues -- 0.76412 0.76622 0.77642 0.77741 0.79496 Alpha virt. eigenvalues -- 0.81071 0.82477 0.84323 0.85142 0.87669 Alpha virt. eigenvalues -- 0.88238 0.89009 0.90123 0.91725 0.92788 Alpha virt. eigenvalues -- 0.94744 0.95217 0.99638 0.99671 1.02191 Alpha virt. eigenvalues -- 1.02689 1.05172 1.05905 1.06747 1.07916 Alpha virt. eigenvalues -- 1.09081 1.10748 1.11253 1.13594 1.15204 Alpha virt. eigenvalues -- 1.15367 1.17056 1.18559 1.18944 1.19761 Alpha virt. eigenvalues -- 1.21046 1.22372 1.23884 1.24147 1.25313 Alpha virt. eigenvalues -- 1.26065 1.26599 1.27454 1.29603 1.30417 Alpha virt. eigenvalues -- 1.32344 1.32966 1.33903 1.35661 1.36949 Alpha virt. eigenvalues -- 1.37553 1.39005 1.39539 1.40570 1.41390 Alpha virt. eigenvalues -- 1.41855 1.42607 1.43515 1.44720 1.46988 Alpha virt. eigenvalues -- 1.48036 1.49609 1.50820 1.51670 1.53018 Alpha virt. eigenvalues -- 1.55482 1.55888 1.57849 1.59210 1.61892 Alpha virt. eigenvalues -- 1.64506 1.67165 1.71058 1.74927 1.76530 Alpha virt. eigenvalues -- 1.80096 1.80341 1.81892 1.83137 1.84139 Alpha virt. eigenvalues -- 1.85763 1.86972 1.88503 1.90876 1.91300 Alpha virt. eigenvalues -- 1.91427 1.93106 1.96641 2.00144 2.01023 Alpha virt. eigenvalues -- 2.02177 2.06223 2.08055 2.09083 2.10389 Alpha virt. eigenvalues -- 2.11564 2.13955 2.15825 2.17834 2.22215 Alpha virt. eigenvalues -- 2.22874 2.23733 2.25028 2.25432 2.26225 Alpha virt. eigenvalues -- 2.27651 2.29777 2.30903 2.32337 2.32505 Alpha virt. eigenvalues -- 2.34689 2.35628 2.36260 2.36825 2.37548 Alpha virt. eigenvalues -- 2.39681 2.40544 2.41105 2.41766 2.42269 Alpha virt. eigenvalues -- 2.43672 2.43824 2.46915 2.49125 2.49940 Alpha virt. eigenvalues -- 2.50647 2.52159 2.53436 2.54882 2.60678 Alpha virt. eigenvalues -- 2.62124 2.64335 2.65963 2.67564 2.70594 Alpha virt. eigenvalues -- 2.71622 2.74004 2.76148 2.76999 2.79029 Alpha virt. eigenvalues -- 2.80130 2.81472 2.83030 2.84292 2.86088 Alpha virt. eigenvalues -- 2.88338 2.90067 2.92360 2.93466 2.96812 Alpha virt. eigenvalues -- 2.97375 2.97689 2.99419 3.03425 3.06183 Alpha virt. eigenvalues -- 3.06724 3.08214 3.15444 3.19753 3.20256 Alpha virt. eigenvalues -- 3.23318 3.25869 3.27333 3.28595 3.30714 Alpha virt. eigenvalues -- 3.33692 3.34538 3.34787 3.35639 3.37537 Alpha virt. eigenvalues -- 3.38640 3.40064 3.41009 3.45469 3.48550 Alpha virt. eigenvalues -- 3.49865 3.50858 3.51826 3.55559 3.56644 Alpha virt. eigenvalues -- 3.57672 3.58296 3.59887 3.61206 3.63185 Alpha virt. eigenvalues -- 3.63591 3.64948 3.66216 3.66636 3.67502 Alpha virt. eigenvalues -- 3.67955 3.68495 3.69171 3.71082 3.74985 Alpha virt. eigenvalues -- 3.75311 3.76192 3.78184 3.78922 3.80517 Alpha virt. eigenvalues -- 3.82358 3.83111 3.83694 3.86975 3.88403 Alpha virt. eigenvalues -- 3.90414 3.96342 3.98570 3.98939 4.01544 Alpha virt. eigenvalues -- 4.04832 4.05906 4.12446 4.17635 4.22262 Alpha virt. eigenvalues -- 4.23066 4.24211 4.24257 4.25488 4.27903 Alpha virt. eigenvalues -- 4.29318 4.29978 4.35662 4.36937 4.38471 Alpha virt. eigenvalues -- 4.41657 4.43025 4.46476 4.51997 4.52345 Alpha virt. eigenvalues -- 4.53964 4.55267 4.60185 4.61516 5.14083 Alpha virt. eigenvalues -- 5.44786 5.81885 6.91851 7.03118 7.08216 Alpha virt. eigenvalues -- 7.20875 7.36875 23.77076 23.87376 23.95306 Alpha virt. eigenvalues -- 24.00416 24.01170 24.01478 24.07540 24.08590 Alpha virt. eigenvalues -- 24.09613 24.14470 50.01687 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.619893 -0.005011 -0.132147 -0.022649 0.037122 0.130449 2 C -0.005011 6.682220 -0.916016 -0.091092 -0.063687 0.128559 3 C -0.132147 -0.916016 6.708667 -0.088016 0.112005 -0.238909 4 C -0.022649 -0.091092 -0.088016 6.182886 -0.067025 -0.048970 5 C 0.037122 -0.063687 0.112005 -0.067025 5.028963 0.088732 6 C 0.130449 0.128559 -0.238909 -0.048970 0.088732 5.792275 7 H -0.042382 0.008027 -0.000241 0.021414 -0.043391 0.405629 8 H -0.126054 0.026620 0.010431 0.000623 -0.041689 0.464381 9 O -0.036873 -0.111355 0.132715 -0.017873 0.224625 -0.073685 10 H 0.011799 -0.002786 -0.035330 0.012487 0.042943 -0.013908 11 H 0.015271 -0.040135 0.049595 -0.004174 0.389518 -0.055879 12 H 0.019887 0.023257 -0.154993 0.513905 -0.066896 0.008372 13 H -0.006998 0.020487 -0.052785 0.385805 -0.017896 0.018351 14 H -0.029513 0.002308 0.415487 -0.022956 -0.016376 0.019269 15 H 0.015101 -0.040935 0.396156 -0.025735 0.015738 -0.006694 16 H -0.096557 0.506764 -0.067803 0.007312 0.008887 -0.005687 17 C 0.240081 -0.615695 0.332500 -0.264004 0.150295 -0.102392 18 C -0.135422 0.123404 0.001746 0.058862 -0.005179 -0.020893 19 H 0.001385 -0.041453 0.007684 0.004022 0.000697 -0.001422 20 H -0.003579 0.016132 -0.012798 -0.002155 -0.000244 -0.000400 21 H 0.004038 0.014132 0.005143 0.000850 -0.000151 0.000525 22 C -0.035581 0.082038 -0.061309 0.025103 -0.030543 0.014826 23 H 0.001691 0.040022 0.001606 0.000589 -0.000552 0.000432 24 H 0.009869 -0.017280 -0.010581 0.000562 0.000303 0.002548 25 H -0.009103 -0.017372 0.006991 -0.000225 0.001366 0.000039 26 C -0.029402 0.124202 -0.136192 -0.040976 0.012020 0.019837 27 H -0.015328 0.018253 -0.003132 -0.000064 -0.000364 -0.002061 28 H 0.008388 -0.042582 0.000319 -0.001888 0.000664 0.003078 29 H 0.005011 0.015308 0.004187 0.000539 -0.000230 0.001021 30 H 0.402041 0.022001 -0.031285 0.016985 0.005311 -0.042651 31 H 0.402645 -0.066104 0.025994 -0.006038 0.009231 -0.011205 7 8 9 10 11 12 1 C -0.042382 -0.126054 -0.036873 0.011799 0.015271 0.019887 2 C 0.008027 0.026620 -0.111355 -0.002786 -0.040135 0.023257 3 C -0.000241 0.010431 0.132715 -0.035330 0.049595 -0.154993 4 C 0.021414 0.000623 -0.017873 0.012487 -0.004174 0.513905 5 C -0.043391 -0.041689 0.224625 0.042943 0.389518 -0.066896 6 C 0.405629 0.464381 -0.073685 -0.013908 -0.055879 0.008372 7 H 0.587158 -0.036253 -0.003426 0.000283 -0.005901 0.000001 8 H -0.036253 0.596373 0.007021 -0.000670 -0.007142 -0.003058 9 O -0.003426 0.007021 8.124153 0.240696 -0.050381 0.006382 10 H 0.000283 -0.000670 0.240696 0.497923 -0.008301 0.000164 11 H -0.005901 -0.007142 -0.050381 -0.008301 0.658462 -0.007297 12 H 0.000001 -0.003058 0.006382 0.000164 -0.007297 0.587590 13 H -0.000465 -0.000129 -0.013228 0.003559 -0.009408 -0.037310 14 H -0.000038 -0.000408 -0.002154 0.001225 -0.000336 0.008308 15 H 0.000134 -0.000038 -0.001223 -0.000217 -0.000404 -0.007498 16 H 0.000090 0.001697 -0.000319 0.000068 -0.000275 0.001923 17 C -0.001849 -0.004452 0.002116 -0.000240 0.000533 -0.009139 18 C -0.000114 0.001011 0.002273 0.000501 0.000160 0.000327 19 H -0.000001 0.000002 0.000002 -0.000002 -0.000000 0.000020 20 H 0.000001 0.000014 0.000001 0.000000 -0.000000 0.000035 21 H -0.000001 -0.000000 -0.000001 0.000000 0.000000 -0.000008 22 C 0.000248 0.000363 0.000545 -0.000499 0.000316 0.000133 23 H -0.000003 0.000002 0.000004 0.000000 0.000000 0.000002 24 H 0.000007 -0.000005 -0.000104 -0.000005 -0.000002 0.000005 25 H -0.000003 0.000004 -0.000223 0.000010 -0.000002 -0.000007 26 C 0.000003 -0.000749 -0.000756 -0.000326 -0.000012 0.000702 27 H 0.000011 0.000043 -0.000000 0.000000 -0.000001 0.000012 28 H 0.000034 0.000029 0.000010 0.000000 -0.000000 0.000004 29 H -0.000002 -0.000009 -0.000001 0.000000 0.000000 0.000000 30 H -0.005159 0.008032 0.001914 -0.000466 -0.000231 -0.000443 31 H -0.005612 -0.008138 -0.000272 0.000088 -0.000243 -0.000055 13 14 15 16 17 18 1 C -0.006998 -0.029513 0.015101 -0.096557 0.240081 -0.135422 2 C 0.020487 0.002308 -0.040935 0.506764 -0.615695 0.123404 3 C -0.052785 0.415487 0.396156 -0.067803 0.332500 0.001746 4 C 0.385805 -0.022956 -0.025735 0.007312 -0.264004 0.058862 5 C -0.017896 -0.016376 0.015738 0.008887 0.150295 -0.005179 6 C 0.018351 0.019269 -0.006694 -0.005687 -0.102392 -0.020893 7 H -0.000465 -0.000038 0.000134 0.000090 -0.001849 -0.000114 8 H -0.000129 -0.000408 -0.000038 0.001697 -0.004452 0.001011 9 O -0.013228 -0.002154 -0.001223 -0.000319 0.002116 0.002273 10 H 0.003559 0.001225 -0.000217 0.000068 -0.000240 0.000501 11 H -0.009408 -0.000336 -0.000404 -0.000275 0.000533 0.000160 12 H -0.037310 0.008308 -0.007498 0.001923 -0.009139 0.000327 13 H 0.616918 -0.005887 -0.006276 -0.000083 -0.001272 -0.000386 14 H -0.005887 0.582592 -0.043093 0.008597 -0.036747 0.009278 15 H -0.006276 -0.043093 0.617700 -0.007962 0.020977 -0.017186 16 H -0.000083 0.008597 -0.007962 0.649638 -0.069995 -0.002002 17 C -0.001272 -0.036747 0.020977 -0.069995 5.724000 -0.044750 18 C -0.000386 0.009278 -0.017186 -0.002002 -0.044750 5.578667 19 H 0.000030 -0.000168 -0.001514 0.000035 -0.011541 0.417002 20 H 0.000013 0.000108 0.000201 0.003107 -0.037555 0.406899 21 H -0.000002 -0.000127 0.000158 -0.000116 -0.016762 0.404394 22 C 0.000382 -0.003817 -0.002990 0.007692 0.167768 -0.125890 23 H -0.000003 0.000012 -0.000162 -0.000224 -0.040250 -0.020363 24 H -0.000003 0.000395 0.000069 -0.000183 -0.010744 0.017821 25 H 0.000032 -0.000802 -0.000752 -0.000258 -0.006516 -0.007381 26 C -0.000281 -0.000665 -0.001677 -0.007363 0.038647 -0.081396 27 H 0.000001 0.000038 0.000015 0.003040 -0.035949 -0.015639 28 H -0.000000 0.000028 0.000022 -0.000031 -0.010944 0.019623 29 H -0.000001 -0.000004 -0.000044 -0.000125 -0.017758 -0.023843 30 H -0.000069 0.001028 -0.000104 0.008084 -0.037118 -0.001068 31 H 0.000136 -0.000091 -0.000492 -0.006837 0.014135 -0.000514 19 20 21 22 23 24 1 C 0.001385 -0.003579 0.004038 -0.035581 0.001691 0.009869 2 C -0.041453 0.016132 0.014132 0.082038 0.040022 -0.017280 3 C 0.007684 -0.012798 0.005143 -0.061309 0.001606 -0.010581 4 C 0.004022 -0.002155 0.000850 0.025103 0.000589 0.000562 5 C 0.000697 -0.000244 -0.000151 -0.030543 -0.000552 0.000303 6 C -0.001422 -0.000400 0.000525 0.014826 0.000432 0.002548 7 H -0.000001 0.000001 -0.000001 0.000248 -0.000003 0.000007 8 H 0.000002 0.000014 -0.000000 0.000363 0.000002 -0.000005 9 O 0.000002 0.000001 -0.000001 0.000545 0.000004 -0.000104 10 H -0.000002 0.000000 0.000000 -0.000499 0.000000 -0.000005 11 H -0.000000 -0.000000 0.000000 0.000316 0.000000 -0.000002 12 H 0.000020 0.000035 -0.000008 0.000133 0.000002 0.000005 13 H 0.000030 0.000013 -0.000002 0.000382 -0.000003 -0.000003 14 H -0.000168 0.000108 -0.000127 -0.003817 0.000012 0.000395 15 H -0.001514 0.000201 0.000158 -0.002990 -0.000162 0.000069 16 H 0.000035 0.003107 -0.000116 0.007692 -0.000224 -0.000183 17 C -0.011541 -0.037555 -0.016762 0.167768 -0.040250 -0.010744 18 C 0.417002 0.406899 0.404394 -0.125890 -0.020363 0.017821 19 H 0.571200 -0.031962 -0.030685 -0.022460 0.000025 0.000077 20 H -0.031962 0.563431 -0.030158 0.025252 -0.000021 -0.000474 21 H -0.030685 -0.030158 0.562378 -0.013700 0.002250 0.000033 22 C -0.022460 0.025252 -0.013700 5.409084 0.413477 0.394907 23 H 0.000025 -0.000021 0.002250 0.413477 0.562435 -0.030639 24 H 0.000077 -0.000474 0.000033 0.394907 -0.030639 0.559940 25 H 0.001953 -0.000137 0.000210 0.391322 -0.031052 -0.030916 26 C 0.019830 -0.015212 -0.024427 -0.127138 -0.019770 -0.007940 27 H -0.000089 0.001228 0.000026 0.025889 -0.000009 -0.000147 28 H -0.000500 -0.000083 0.000233 -0.022609 0.000004 0.001977 29 H 0.000243 0.000020 0.002864 -0.015109 0.002244 0.000217 30 H 0.000027 0.000036 -0.000003 -0.002035 -0.000017 -0.000532 31 H 0.000017 0.000024 -0.000045 -0.005291 -0.000146 -0.000844 25 26 27 28 29 30 1 C -0.009103 -0.029402 -0.015328 0.008388 0.005011 0.402041 2 C -0.017372 0.124202 0.018253 -0.042582 0.015308 0.022001 3 C 0.006991 -0.136192 -0.003132 0.000319 0.004187 -0.031285 4 C -0.000225 -0.040976 -0.000064 -0.001888 0.000539 0.016985 5 C 0.001366 0.012020 -0.000364 0.000664 -0.000230 0.005311 6 C 0.000039 0.019837 -0.002061 0.003078 0.001021 -0.042651 7 H -0.000003 0.000003 0.000011 0.000034 -0.000002 -0.005159 8 H 0.000004 -0.000749 0.000043 0.000029 -0.000009 0.008032 9 O -0.000223 -0.000756 -0.000000 0.000010 -0.000001 0.001914 10 H 0.000010 -0.000326 0.000000 0.000000 0.000000 -0.000466 11 H -0.000002 -0.000012 -0.000001 -0.000000 0.000000 -0.000231 12 H -0.000007 0.000702 0.000012 0.000004 0.000000 -0.000443 13 H 0.000032 -0.000281 0.000001 -0.000000 -0.000001 -0.000069 14 H -0.000802 -0.000665 0.000038 0.000028 -0.000004 0.001028 15 H -0.000752 -0.001677 0.000015 0.000022 -0.000044 -0.000104 16 H -0.000258 -0.007363 0.003040 -0.000031 -0.000125 0.008084 17 C -0.006516 0.038647 -0.035949 -0.010944 -0.017758 -0.037118 18 C -0.007381 -0.081396 -0.015639 0.019623 -0.023843 -0.001068 19 H 0.001953 0.019830 -0.000089 -0.000500 0.000243 0.000027 20 H -0.000137 -0.015212 0.001228 -0.000083 0.000020 0.000036 21 H 0.000210 -0.024427 0.000026 0.000233 0.002864 -0.000003 22 C 0.391322 -0.127138 0.025889 -0.022609 -0.015109 -0.002035 23 H -0.031052 -0.019770 -0.000009 0.000004 0.002244 -0.000017 24 H -0.030916 -0.007940 -0.000147 0.001977 0.000217 -0.000532 25 H 0.566019 0.018668 -0.000482 0.000082 0.000038 0.000188 26 C 0.018668 5.577541 0.404723 0.420703 0.404526 0.008909 27 H -0.000482 0.404723 0.563243 -0.031718 -0.030264 0.000110 28 H 0.000082 0.420703 -0.031718 0.567842 -0.030567 -0.000312 29 H 0.000038 0.404526 -0.030264 -0.030567 0.563033 -0.000128 30 H 0.000188 0.008909 0.000110 -0.000312 -0.000128 0.567658 31 H 0.000079 -0.014478 0.000183 -0.001568 0.000202 -0.041157 31 1 C 0.402645 2 C -0.066104 3 C 0.025994 4 C -0.006038 5 C 0.009231 6 C -0.011205 7 H -0.005612 8 H -0.008138 9 O -0.000272 10 H 0.000088 11 H -0.000243 12 H -0.000055 13 H 0.000136 14 H -0.000091 15 H -0.000492 16 H -0.006837 17 C 0.014135 18 C -0.000514 19 H 0.000017 20 H 0.000024 21 H -0.000045 22 C -0.005291 23 H -0.000146 24 H -0.000844 25 H 0.000079 26 C -0.014478 27 H 0.000183 28 H -0.001568 29 H 0.000202 30 H -0.041157 31 H 0.618847 Mulliken charges: 1 1 C -0.198074 2 C 0.217769 3 C -0.269692 4 C -0.528106 5 C 0.225802 6 C -0.473564 7 H 0.121800 8 H 0.112147 9 O -0.430583 10 H 0.251004 11 H 0.076268 12 H 0.115674 13 H 0.106770 14 H 0.114508 15 H 0.098724 16 H 0.058885 17 C 0.684621 18 C -0.539942 19 H 0.117544 20 H 0.118276 21 H 0.118953 22 C -0.490375 23 H 0.118416 24 H 0.121670 25 H 0.118230 26 C -0.541549 27 H 0.118431 28 H 0.119762 29 H 0.118631 30 H 0.120451 31 H 0.097551 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019927 2 C 0.276654 3 C -0.056460 4 C -0.305662 5 C 0.302070 6 C -0.239617 9 O -0.179579 17 C 0.684621 18 C -0.185168 22 C -0.132059 26 C -0.184725 Electronic spatial extent (au): = 2121.4327 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3029 Y= 1.1180 Z= -0.9338 Tot= 1.4879 Quadrupole moment (field-independent basis, Debye-Ang): XX= -71.4781 YY= -72.0236 ZZ= -73.7677 XY= 4.4451 XZ= -1.8511 YZ= 2.0643 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9450 YY= 0.3996 ZZ= -1.3446 XY= 4.4451 XZ= -1.8511 YZ= 2.0643 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.3730 YYY= -0.1138 ZZZ= 0.9208 XYY= 10.7252 XXY= 16.0594 XXZ= 1.4357 XZZ= 5.5763 YZZ= 3.0057 YYZ= 4.3029 XYZ= 7.4715 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1888.9083 YYYY= -579.1409 ZZZZ= -397.6262 XXXY= 58.9225 XXXZ= 10.8293 YYYX= 2.1500 YYYZ= 1.7344 ZZZX= 19.3360 ZZZY= 5.3601 XXYY= -421.8761 XXZZ= -395.4613 YYZZ= -163.2439 XXYZ= 26.5058 YYXZ= 8.5760 ZZXY= 11.5488 N-N= 6.953133026148D+02 E-N=-2.478960517332D+03 KE= 4.662909849817D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-311+G(2d,p)\C10H20O1\BESSELMAN\25-D ec-2021\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C10H20O UW-Bootcamp cis-4-tertbutylcyclohexanol\\0,1\C,-0.0251124075,0.0308946 812,0.0117103007\C,0.0077986468,-0.0070692549,1.5526014473\C,1.4782329 838,-0.0446123875,2.0143937601\C,2.2838908897,1.1362406303,1.457987773 5\C,2.2220203685,1.2266567476,-0.0684662921\C,0.7763423069,1.210926250 5,-0.5534734631\H,0.7695524132,1.1855123841,-1.646219139\H,0.306903069 9,2.1541225457,-0.2522172456\O,2.8855748001,0.1163408584,-0.6946530958 \H,3.8003058242,0.0939254864,-0.3930871368\H,2.7016429593,2.1578240942 ,-0.3978650158\H,1.8987099664,2.0759334004,1.8715311754\H,3.329455484, 1.0670348605,1.7809402003\H,1.9428770224,-0.9768479172,1.6813361326\H, 1.5443192065,-0.0290666263,3.1038363039\H,-0.4130004939,0.9469587748,1 .9052667991\C,-0.8949473232,-1.1168538602,2.1909135269\C,-0.8706102082 ,-0.9898924341,3.7272842231\H,0.1095784443,-1.2216732366,4.1470234707\ H,-1.1437412083,0.0207819117,4.0454022359\H,-1.5872049498,-1.682899325 1,4.1759893119\C,-0.4400368568,-2.5364250738,1.8052079156\H,-1.0974611 207,-3.2795196676,2.2651459111\H,-0.4724524004,-2.6951547853,0.7254018 233\H,0.5763526424,-2.745272277,2.1456117649\C,-2.3557143703,-0.925605 5906,1.7364772655\H,-2.7058161511,0.0897435202,1.945611163\H,-2.485258 0204,-1.1133483856,0.6695602143\H,-3.0119012821,-1.618367602,2.2699714 26\H,0.3880749331,-0.8978187205,-0.3902993048\H,-1.0517125622,0.105203 7708,-0.3515814958\\Version=ES64L-G16RevC.01\State=1-A\HF=-468.4884444 \RMSD=7.247e-09\RMSF=6.827e-06\Dipole=0.2241797,0.3637472,0.4001242\Qu adrupole=3.1742252,0.465296,-3.6395212,1.1698808,1.5324665,-0.6895884\ PG=C01 [X(C10H20O1)]\\@ 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 6 hours 45 minutes 13.7 seconds. Elapsed time: 0 days 0 hours 33 minutes 50.5 seconds. File lengths (MBytes): RWF= 109 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 16 at Sat Dec 25 06:44:55 2021. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/672881/Gau-4543.chk" ----------------------------------------------- C10H20O UW-Bootcamp cis-4-tertbutylcyclohexanol ----------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0251124075,0.0308946812,0.0117103007 C,0,0.0077986468,-0.0070692549,1.5526014473 C,0,1.4782329838,-0.0446123875,2.0143937601 C,0,2.2838908897,1.1362406303,1.4579877735 C,0,2.2220203685,1.2266567476,-0.0684662921 C,0,0.7763423069,1.2109262505,-0.5534734631 H,0,0.7695524132,1.1855123841,-1.646219139 H,0,0.3069030699,2.1541225457,-0.2522172456 O,0,2.8855748001,0.1163408584,-0.6946530958 H,0,3.8003058242,0.0939254864,-0.3930871368 H,0,2.7016429593,2.1578240942,-0.3978650158 H,0,1.8987099664,2.0759334004,1.8715311754 H,0,3.329455484,1.0670348605,1.7809402003 H,0,1.9428770224,-0.9768479172,1.6813361326 H,0,1.5443192065,-0.0290666263,3.1038363039 H,0,-0.4130004939,0.9469587748,1.9052667991 C,0,-0.8949473232,-1.1168538602,2.1909135269 C,0,-0.8706102082,-0.9898924341,3.7272842231 H,0,0.1095784443,-1.2216732366,4.1470234707 H,0,-1.1437412083,0.0207819117,4.0454022359 H,0,-1.5872049498,-1.6828993251,4.1759893119 C,0,-0.4400368568,-2.5364250738,1.8052079156 H,0,-1.0974611207,-3.2795196676,2.2651459111 H,0,-0.4724524004,-2.6951547853,0.7254018233 H,0,0.5763526424,-2.745272277,2.1456117649 C,0,-2.3557143703,-0.9256055906,1.7364772655 H,0,-2.7058161511,0.0897435202,1.945611163 H,0,-2.4852580204,-1.1133483856,0.6695602143 H,0,-3.0119012821,-1.618367602,2.269971426 H,0,0.3880749331,-0.8978187205,-0.3902993048 H,0,-1.0517125622,0.1052037708,-0.3515814958 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5417 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5344 calculate D2E/DX2 analytically ! ! R3 R(1,30) 1.0931 calculate D2E/DX2 analytically ! ! R4 R(1,31) 1.0915 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5417 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.1007 calculate D2E/DX2 analytically ! ! R7 R(2,17) 1.5665 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.534 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0936 calculate D2E/DX2 analytically ! ! R10 R(3,15) 1.0916 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5304 calculate D2E/DX2 analytically ! ! R12 R(4,12) 1.0965 calculate D2E/DX2 analytically ! ! R13 R(4,13) 1.0965 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5249 calculate D2E/DX2 analytically ! ! R15 R(5,9) 1.4371 calculate D2E/DX2 analytically ! ! R16 R(5,11) 1.098 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.0931 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.0958 calculate D2E/DX2 analytically ! ! R19 R(9,10) 0.9634 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.5418 calculate D2E/DX2 analytically ! ! R21 R(17,22) 1.5398 calculate D2E/DX2 analytically ! ! R22 R(17,26) 1.5417 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.0912 calculate D2E/DX2 analytically ! ! R24 R(18,20) 1.0942 calculate D2E/DX2 analytically ! ! R25 R(18,21) 1.0932 calculate D2E/DX2 analytically ! ! R26 R(22,23) 1.0936 calculate D2E/DX2 analytically ! ! R27 R(22,24) 1.0919 calculate D2E/DX2 analytically ! ! R28 R(22,25) 1.092 calculate D2E/DX2 analytically ! ! R29 R(26,27) 1.0942 calculate D2E/DX2 analytically ! ! R30 R(26,28) 1.091 calculate D2E/DX2 analytically ! ! R31 R(26,29) 1.0932 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 112.0828 calculate D2E/DX2 analytically ! ! A2 A(2,1,30) 109.7909 calculate D2E/DX2 analytically ! ! A3 A(2,1,31) 110.7572 calculate D2E/DX2 analytically ! ! A4 A(6,1,30) 108.6937 calculate D2E/DX2 analytically ! ! A5 A(6,1,31) 108.4404 calculate D2E/DX2 analytically ! ! A6 A(30,1,31) 106.915 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 108.6832 calculate D2E/DX2 analytically ! ! A8 A(1,2,16) 106.9009 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 114.3554 calculate D2E/DX2 analytically ! ! A10 A(3,2,16) 106.8434 calculate D2E/DX2 analytically ! ! A11 A(3,2,17) 114.2256 calculate D2E/DX2 analytically ! ! A12 A(16,2,17) 105.2578 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 111.9339 calculate D2E/DX2 analytically ! ! A14 A(2,3,14) 109.5592 calculate D2E/DX2 analytically ! ! A15 A(2,3,15) 110.8763 calculate D2E/DX2 analytically ! ! A16 A(4,3,14) 108.8206 calculate D2E/DX2 analytically ! ! A17 A(4,3,15) 108.618 calculate D2E/DX2 analytically ! ! A18 A(14,3,15) 106.8812 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 112.7082 calculate D2E/DX2 analytically ! ! A20 A(3,4,12) 109.7796 calculate D2E/DX2 analytically ! ! A21 A(3,4,13) 110.2059 calculate D2E/DX2 analytically ! ! A22 A(5,4,12) 108.1397 calculate D2E/DX2 analytically ! ! A23 A(5,4,13) 109.6368 calculate D2E/DX2 analytically ! ! A24 A(12,4,13) 106.1387 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 110.7904 calculate D2E/DX2 analytically ! ! A26 A(4,5,9) 111.7342 calculate D2E/DX2 analytically ! ! A27 A(4,5,11) 109.3703 calculate D2E/DX2 analytically ! ! A28 A(6,5,9) 106.9286 calculate D2E/DX2 analytically ! ! A29 A(6,5,11) 109.1135 calculate D2E/DX2 analytically ! ! A30 A(9,5,11) 108.8329 calculate D2E/DX2 analytically ! ! A31 A(1,6,5) 112.7038 calculate D2E/DX2 analytically ! ! A32 A(1,6,7) 110.3113 calculate D2E/DX2 analytically ! ! A33 A(1,6,8) 109.6905 calculate D2E/DX2 analytically ! ! A34 A(5,6,7) 108.9102 calculate D2E/DX2 analytically ! ! A35 A(5,6,8) 108.0482 calculate D2E/DX2 analytically ! ! A36 A(7,6,8) 106.9894 calculate D2E/DX2 analytically ! ! A37 A(5,9,10) 108.6621 calculate D2E/DX2 analytically ! ! A38 A(2,17,18) 109.7916 calculate D2E/DX2 analytically ! ! A39 A(2,17,22) 112.3838 calculate D2E/DX2 analytically ! ! A40 A(2,17,26) 109.7566 calculate D2E/DX2 analytically ! ! A41 A(18,17,22) 108.7154 calculate D2E/DX2 analytically ! ! A42 A(18,17,26) 107.3652 calculate D2E/DX2 analytically ! ! A43 A(22,17,26) 108.6904 calculate D2E/DX2 analytically ! ! A44 A(17,18,19) 112.3336 calculate D2E/DX2 analytically ! ! A45 A(17,18,20) 111.2126 calculate D2E/DX2 analytically ! ! A46 A(17,18,21) 110.2706 calculate D2E/DX2 analytically ! ! A47 A(19,18,20) 107.9744 calculate D2E/DX2 analytically ! ! A48 A(19,18,21) 107.2346 calculate D2E/DX2 analytically ! ! A49 A(20,18,21) 107.6125 calculate D2E/DX2 analytically ! ! A50 A(17,22,23) 110.09 calculate D2E/DX2 analytically ! ! A51 A(17,22,24) 111.8992 calculate D2E/DX2 analytically ! ! A52 A(17,22,25) 111.9136 calculate D2E/DX2 analytically ! ! A53 A(23,22,24) 107.4152 calculate D2E/DX2 analytically ! ! A54 A(23,22,25) 107.3656 calculate D2E/DX2 analytically ! ! A55 A(24,22,25) 107.9444 calculate D2E/DX2 analytically ! ! A56 A(17,26,27) 111.2191 calculate D2E/DX2 analytically ! ! A57 A(17,26,28) 112.2964 calculate D2E/DX2 analytically ! ! A58 A(17,26,29) 110.259 calculate D2E/DX2 analytically ! ! A59 A(27,26,28) 107.9747 calculate D2E/DX2 analytically ! ! A60 A(27,26,29) 107.6202 calculate D2E/DX2 analytically ! ! A61 A(28,26,29) 107.2719 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -56.1027 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,16) 58.8852 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,17) 174.9543 calculate D2E/DX2 analytically ! ! D4 D(30,1,2,3) 64.8001 calculate D2E/DX2 analytically ! ! D5 D(30,1,2,16) 179.7881 calculate D2E/DX2 analytically ! ! D6 D(30,1,2,17) -64.1429 calculate D2E/DX2 analytically ! ! D7 D(31,1,2,3) -177.3559 calculate D2E/DX2 analytically ! ! D8 D(31,1,2,16) -62.368 calculate D2E/DX2 analytically ! ! D9 D(31,1,2,17) 53.7011 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 55.5992 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) 177.5681 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,8) -64.8267 calculate D2E/DX2 analytically ! ! D13 D(30,1,6,5) -65.9356 calculate D2E/DX2 analytically ! ! D14 D(30,1,6,7) 56.0334 calculate D2E/DX2 analytically ! ! D15 D(30,1,6,8) 173.6385 calculate D2E/DX2 analytically ! ! D16 D(31,1,6,5) 178.1771 calculate D2E/DX2 analytically ! ! D17 D(31,1,6,7) -59.854 calculate D2E/DX2 analytically ! ! D18 D(31,1,6,8) 57.7511 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 56.1141 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,14) -64.6927 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,15) 177.5761 calculate D2E/DX2 analytically ! ! D22 D(16,2,3,4) -58.9112 calculate D2E/DX2 analytically ! ! D23 D(16,2,3,14) -179.7181 calculate D2E/DX2 analytically ! ! D24 D(16,2,3,15) 62.5507 calculate D2E/DX2 analytically ! ! D25 D(17,2,3,4) -174.8705 calculate D2E/DX2 analytically ! ! D26 D(17,2,3,14) 64.3227 calculate D2E/DX2 analytically ! ! D27 D(17,2,3,15) -53.4085 calculate D2E/DX2 analytically ! ! D28 D(1,2,17,18) -175.5615 calculate D2E/DX2 analytically ! ! D29 D(1,2,17,22) 63.3071 calculate D2E/DX2 analytically ! ! D30 D(1,2,17,26) -57.7681 calculate D2E/DX2 analytically ! ! D31 D(3,2,17,18) 58.3332 calculate D2E/DX2 analytically ! ! D32 D(3,2,17,22) -62.7982 calculate D2E/DX2 analytically ! ! D33 D(3,2,17,26) 176.1266 calculate D2E/DX2 analytically ! ! D34 D(16,2,17,18) -58.5443 calculate D2E/DX2 analytically ! ! D35 D(16,2,17,22) -179.6757 calculate D2E/DX2 analytically ! ! D36 D(16,2,17,26) 59.2492 calculate D2E/DX2 analytically ! ! D37 D(2,3,4,5) -55.6393 calculate D2E/DX2 analytically ! ! D38 D(2,3,4,12) 64.9679 calculate D2E/DX2 analytically ! ! D39 D(2,3,4,13) -178.4731 calculate D2E/DX2 analytically ! ! D40 D(14,3,4,5) 65.595 calculate D2E/DX2 analytically ! ! D41 D(14,3,4,12) -173.7978 calculate D2E/DX2 analytically ! ! D42 D(14,3,4,13) -57.2388 calculate D2E/DX2 analytically ! ! D43 D(15,3,4,5) -178.3933 calculate D2E/DX2 analytically ! ! D44 D(15,3,4,12) -57.7861 calculate D2E/DX2 analytically ! ! D45 D(15,3,4,13) 58.7729 calculate D2E/DX2 analytically ! ! D46 D(3,4,5,6) 52.2901 calculate D2E/DX2 analytically ! ! D47 D(3,4,5,9) -66.8305 calculate D2E/DX2 analytically ! ! D48 D(3,4,5,11) 172.6045 calculate D2E/DX2 analytically ! ! D49 D(12,4,5,6) -69.252 calculate D2E/DX2 analytically ! ! D50 D(12,4,5,9) 171.6274 calculate D2E/DX2 analytically ! ! D51 D(12,4,5,11) 51.0624 calculate D2E/DX2 analytically ! ! D52 D(13,4,5,6) 175.4416 calculate D2E/DX2 analytically ! ! D53 D(13,4,5,9) 56.321 calculate D2E/DX2 analytically ! ! D54 D(13,4,5,11) -64.244 calculate D2E/DX2 analytically ! ! D55 D(4,5,6,1) -52.1891 calculate D2E/DX2 analytically ! ! D56 D(4,5,6,7) -174.9458 calculate D2E/DX2 analytically ! ! D57 D(4,5,6,8) 69.1749 calculate D2E/DX2 analytically ! ! D58 D(9,5,6,1) 69.789 calculate D2E/DX2 analytically ! ! D59 D(9,5,6,7) -52.9678 calculate D2E/DX2 analytically ! ! D60 D(9,5,6,8) -168.847 calculate D2E/DX2 analytically ! ! D61 D(11,5,6,1) -172.6563 calculate D2E/DX2 analytically ! ! D62 D(11,5,6,7) 64.5869 calculate D2E/DX2 analytically ! ! D63 D(11,5,6,8) -51.2923 calculate D2E/DX2 analytically ! ! D64 D(4,5,9,10) -57.6849 calculate D2E/DX2 analytically ! ! D65 D(6,5,9,10) -179.0678 calculate D2E/DX2 analytically ! ! D66 D(11,5,9,10) 63.1933 calculate D2E/DX2 analytically ! ! D67 D(2,17,18,19) -67.0693 calculate D2E/DX2 analytically ! ! D68 D(2,17,18,20) 54.083 calculate D2E/DX2 analytically ! ! D69 D(2,17,18,21) 173.3805 calculate D2E/DX2 analytically ! ! D70 D(22,17,18,19) 56.2445 calculate D2E/DX2 analytically ! ! D71 D(22,17,18,20) 177.3967 calculate D2E/DX2 analytically ! ! D72 D(22,17,18,21) -63.3057 calculate D2E/DX2 analytically ! ! D73 D(26,17,18,19) 173.6602 calculate D2E/DX2 analytically ! ! D74 D(26,17,18,20) -65.1875 calculate D2E/DX2 analytically ! ! D75 D(26,17,18,21) 54.11 calculate D2E/DX2 analytically ! ! D76 D(2,17,22,23) -179.6863 calculate D2E/DX2 analytically ! ! D77 D(2,17,22,24) -60.3133 calculate D2E/DX2 analytically ! ! D78 D(2,17,22,25) 60.9936 calculate D2E/DX2 analytically ! ! D79 D(18,17,22,23) 58.5673 calculate D2E/DX2 analytically ! ! D80 D(18,17,22,24) 177.9404 calculate D2E/DX2 analytically ! ! D81 D(18,17,22,25) -60.7527 calculate D2E/DX2 analytically ! ! D82 D(26,17,22,23) -58.0017 calculate D2E/DX2 analytically ! ! D83 D(26,17,22,24) 61.3714 calculate D2E/DX2 analytically ! ! D84 D(26,17,22,25) -177.3217 calculate D2E/DX2 analytically ! ! D85 D(2,17,26,27) -53.8557 calculate D2E/DX2 analytically ! ! D86 D(2,17,26,28) 67.2755 calculate D2E/DX2 analytically ! ! D87 D(2,17,26,29) -173.1595 calculate D2E/DX2 analytically ! ! D88 D(18,17,26,27) 65.4373 calculate D2E/DX2 analytically ! ! D89 D(18,17,26,28) -173.4315 calculate D2E/DX2 analytically ! ! D90 D(18,17,26,29) -53.8665 calculate D2E/DX2 analytically ! ! D91 D(22,17,26,27) -177.1307 calculate D2E/DX2 analytically ! ! D92 D(22,17,26,28) -55.9995 calculate D2E/DX2 analytically ! ! D93 D(22,17,26,29) 63.5655 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 -0.025112 0.030895 0.011710 2 6 0 0.007799 -0.007069 1.552601 3 6 0 1.478233 -0.044612 2.014394 4 6 0 2.283891 1.136241 1.457988 5 6 0 2.222020 1.226657 -0.068466 6 6 0 0.776342 1.210926 -0.553473 7 1 0 0.769552 1.185512 -1.646219 8 1 0 0.306903 2.154123 -0.252217 9 8 0 2.885575 0.116341 -0.694653 10 1 0 3.800306 0.093925 -0.393087 11 1 0 2.701643 2.157824 -0.397865 12 1 0 1.898710 2.075933 1.871531 13 1 0 3.329455 1.067035 1.780940 14 1 0 1.942877 -0.976848 1.681336 15 1 0 1.544319 -0.029067 3.103836 16 1 0 -0.413000 0.946959 1.905267 17 6 0 -0.894947 -1.116854 2.190914 18 6 0 -0.870610 -0.989892 3.727284 19 1 0 0.109578 -1.221673 4.147023 20 1 0 -1.143741 0.020782 4.045402 21 1 0 -1.587205 -1.682899 4.175989 22 6 0 -0.440037 -2.536425 1.805208 23 1 0 -1.097461 -3.279520 2.265146 24 1 0 -0.472452 -2.695155 0.725402 25 1 0 0.576353 -2.745272 2.145612 26 6 0 -2.355714 -0.925606 1.736477 27 1 0 -2.705816 0.089744 1.945611 28 1 0 -2.485258 -1.113348 0.669560 29 1 0 -3.011901 -1.618368 2.269971 30 1 0 0.388075 -0.897819 -0.390299 31 1 0 -1.051713 0.105204 -0.351581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541710 0.000000 3 C 2.505292 1.541700 0.000000 4 C 2.940239 2.548863 1.533977 0.000000 5 C 2.546739 3.008774 2.551010 1.530381 0.000000 6 C 1.534352 2.551416 2.943292 2.514808 1.524947 7 H 2.171028 3.497853 3.926261 3.454236 2.144915 8 H 2.165176 2.831534 3.368082 2.805239 2.135798 9 O 2.996390 3.653352 3.057033 2.456844 1.437086 10 H 3.847292 4.263686 3.347713 2.610060 1.969630 11 H 3.482352 3.968360 3.488044 2.159245 1.098005 12 H 3.367820 2.831283 2.166547 1.096542 2.142286 13 H 3.931525 3.498463 2.171931 1.096491 2.161526 14 H 2.770592 2.168311 1.093565 2.152050 2.827572 15 H 3.468134 2.183508 1.091556 2.147958 3.478451 16 H 2.138969 1.100734 2.138197 2.740275 3.304117 17 C 2.612062 1.566529 2.610143 3.964672 4.506920 18 C 3.944916 2.542988 3.056896 4.429563 5.374493 19 H 4.322948 2.866470 2.794065 4.185487 5.312917 20 H 4.185941 2.746065 3.317231 4.437074 5.450358 21 H 4.766387 3.497800 4.093090 5.506402 6.402431 22 C 3.159102 2.581087 3.151610 4.585719 4.975740 23 H 4.145690 3.526790 4.142668 5.619963 6.063854 24 H 2.853211 2.853192 3.534409 4.776369 4.824004 25 H 3.552802 2.858788 2.850293 4.295888 4.835968 26 C 3.053100 2.542383 3.943671 5.084752 5.370820 27 H 3.305996 2.743635 4.186771 5.121534 5.443588 28 H 2.791841 2.866871 4.319726 5.331702 5.308369 29 H 4.091542 3.497069 4.764801 6.024334 6.399718 30 H 1.093089 2.170923 2.774699 3.338814 2.824947 31 H 1.091518 2.181990 3.467118 3.932407 3.472051 6 7 8 9 10 6 C 0.000000 7 H 1.093062 0.000000 8 H 1.095786 1.759401 0.000000 9 O 2.380527 2.554634 3.316301 0.000000 10 H 3.227657 3.456496 4.058093 0.963420 0.000000 11 H 2.151189 2.497349 2.399168 2.071127 2.338110 12 H 2.808664 3.800318 2.655234 3.376271 3.559904 13 H 3.462453 4.279318 3.801488 2.688756 2.427970 14 H 3.337893 4.138250 4.027160 2.780120 2.983258 15 H 3.937421 4.963718 4.190538 4.030959 4.163301 16 H 2.744015 3.750785 2.574926 4.281368 4.874633 17 C 3.967799 4.774415 4.255892 4.913208 5.494402 18 C 5.087332 6.024704 5.206515 5.906455 6.322150 19 H 5.334490 6.308072 5.548716 5.739187 5.997072 20 H 5.123751 6.116522 5.012489 6.221949 6.644482 21 H 6.027305 6.905085 6.157873 6.853188 7.284150 22 C 4.591906 5.218072 5.176114 4.934183 5.452683 23 H 5.623154 6.222622 6.150921 6.013057 6.514173 24 H 4.295635 4.714524 5.007856 4.604065 5.223643 25 H 4.793387 5.465014 5.461342 4.646336 4.989981 26 C 4.429269 5.066236 4.530912 5.870874 6.593260 27 H 4.430339 5.116653 4.262463 6.183474 6.913693 28 H 4.187613 4.608838 4.395703 5.676183 6.488069 29 H 5.507044 6.123535 5.622062 6.824840 7.511990 30 H 2.150391 2.462342 3.056142 2.712684 3.553433 31 H 2.145965 2.481967 2.460443 3.952221 4.852209 11 12 13 14 15 11 H 0.000000 12 H 2.408644 0.000000 13 H 2.516180 1.753030 0.000000 14 H 3.837313 3.059019 2.471837 0.000000 15 H 4.287634 2.464791 2.477540 1.755176 0.000000 16 H 4.058524 2.572883 3.746445 3.049809 2.494052 17 C 5.510059 4.254458 4.773157 2.886610 2.822540 18 C 6.299680 4.529044 5.065546 3.478762 2.672781 19 H 6.228628 4.387832 4.604796 3.082294 2.137529 20 H 6.252724 4.266834 5.121711 4.013887 2.848631 21 H 7.352926 5.620583 6.121433 4.379872 3.700151 22 C 6.062974 5.171846 5.214843 2.850597 3.451225 23 H 7.147694 6.149216 6.222908 3.858340 4.271750 24 H 5.906608 5.449707 5.451856 3.114515 4.102724 25 H 5.918318 5.006773 4.716593 2.282601 3.038573 26 C 6.296016 5.208416 6.024429 4.299250 4.228914 27 H 6.245755 5.015187 6.116103 4.776799 4.406728 28 H 6.224460 5.552966 6.308734 4.544304 4.831031 29 H 7.349936 6.157980 6.903864 5.030693 4.896974 30 H 3.832702 4.030024 4.150500 2.591395 3.781615 31 H 4.278209 4.187004 4.966629 3.777718 4.324040 16 17 18 19 20 16 H 0.000000 17 C 2.138502 0.000000 18 C 2.698249 1.541800 0.000000 19 H 3.162519 2.201460 1.091180 0.000000 20 H 2.443760 2.189804 1.094195 1.767719 0.000000 21 H 3.667573 2.177189 1.093208 1.758591 1.765288 22 C 3.484926 1.539771 2.504303 2.741304 3.471740 23 H 4.296640 2.173395 2.726115 3.038608 3.750126 24 H 3.828917 2.194826 3.475305 3.770597 4.341583 25 H 3.830033 2.195113 2.770694 2.558297 3.770807 26 C 2.703539 1.541729 2.484548 3.460644 2.774106 27 H 2.448152 2.189817 2.776320 3.806899 2.618006 28 H 3.172710 2.200822 3.460059 4.340237 3.805552 29 H 3.669904 2.176984 2.665308 3.663922 3.054339 30 H 3.051975 2.890810 4.306653 4.557383 4.781813 31 H 2.491961 2.825293 4.227195 4.831837 4.398757 21 22 23 24 25 21 H 0.000000 22 C 2.768593 0.000000 23 H 2.537788 1.093590 0.000000 24 H 3.764822 1.091892 1.761514 0.000000 25 H 3.151516 1.092035 1.761068 1.766211 0.000000 26 C 2.667456 2.503854 2.720956 2.774933 3.474996 27 H 3.060742 3.471344 3.747111 3.772596 4.341653 28 H 3.664141 2.738206 3.027238 2.560589 3.770327 29 H 2.380510 2.770076 2.534666 3.161324 3.763103 30 H 5.036772 2.862001 3.864027 2.283794 3.143148 31 H 4.897240 3.464692 4.278517 3.055723 4.124534 26 27 28 29 30 26 C 0.000000 27 H 1.094186 0.000000 28 H 1.091027 1.767592 0.000000 29 H 1.093214 1.765373 1.758896 0.000000 30 H 3.471647 4.000490 3.070146 4.376765 0.000000 31 H 2.668891 2.830793 2.140713 3.699402 1.755147 31 31 H 0.000000 Stoichiometry C10H20O Framework group C1[X(C10H20O)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.391202 -1.255078 -0.002440 2 6 0 -0.406093 -0.005045 -0.425063 3 6 0 0.395023 1.250106 -0.025504 4 6 0 1.805599 1.245484 -0.628281 5 6 0 2.598496 -0.012521 -0.266613 6 6 0 1.802952 -1.269198 -0.603271 7 1 0 2.356349 -2.143670 -0.251366 8 1 0 1.739094 -1.348452 -1.694320 9 8 0 2.895202 -0.068962 1.138377 10 1 0 3.386538 0.723206 1.381762 11 1 0 3.541642 -0.022709 -0.828739 12 1 0 1.742266 1.306643 -1.721283 13 1 0 2.358618 2.135315 -0.304763 14 1 0 0.477027 1.300686 1.063808 15 1 0 -0.118454 2.158034 -0.347220 16 1 0 -0.456775 -0.014438 -1.524589 17 6 0 -1.896813 0.003654 0.056282 18 6 0 -2.622495 1.238484 -0.514444 19 1 0 -2.241400 2.172471 -0.098380 20 1 0 -2.522887 1.288253 -1.602959 21 1 0 -3.689624 1.191820 -0.281721 22 6 0 -2.017255 0.025405 1.591181 23 1 0 -3.070531 0.025283 1.885370 24 1 0 -1.550039 -0.848977 2.048775 25 1 0 -1.558219 0.917032 2.023416 26 6 0 -2.624503 -1.245807 -0.478735 27 1 0 -2.521359 -1.329475 -1.564830 28 1 0 -2.247239 -2.167266 -0.032725 29 1 0 -3.692231 -1.188493 -0.251162 30 1 0 0.473714 -1.290604 1.086951 31 1 0 -0.124785 -2.165855 -0.311718 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9738896 0.6626754 0.6170605 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 417 symmetry adapted basis functions of A symmetry. 417 basis functions, 622 primitive gaussians, 439 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 695.3133026148 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 417 RedAO= T EigKep= 3.52D-06 NBF= 417 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 417 Initial guess from the checkpoint file: "/scratch/webmo-13362/672881/Gau-4543.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -468.488444362 A.U. after 1 cycles NFock= 1 Conv=0.21D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 417 NBasis= 417 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 417 NOA= 44 NOB= 44 NVA= 373 NVB= 373 **** Warning!!: The largest alpha MO coefficient is 0.12344930D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 32 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.71D-14 1.04D-09 XBig12= 8.07D+01 1.40D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.71D-14 1.04D-09 XBig12= 8.13D+00 2.94D-01. 93 vectors produced by pass 2 Test12= 1.71D-14 1.04D-09 XBig12= 1.11D-01 2.52D-02. 93 vectors produced by pass 3 Test12= 1.71D-14 1.04D-09 XBig12= 2.95D-04 1.81D-03. 93 vectors produced by pass 4 Test12= 1.71D-14 1.04D-09 XBig12= 2.96D-07 5.08D-05. 58 vectors produced by pass 5 Test12= 1.71D-14 1.04D-09 XBig12= 2.75D-10 1.03D-06. 9 vectors produced by pass 6 Test12= 1.71D-14 1.04D-09 XBig12= 2.68D-13 4.60D-08. 1 vectors produced by pass 7 Test12= 1.71D-14 1.04D-09 XBig12= 2.56D-16 2.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 533 with 96 vectors. Isotropic polarizability for W= 0.000000 122.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.12027 -10.21719 -10.17944 -10.16722 -10.16631 Alpha occ. eigenvalues -- -10.16084 -10.15896 -10.15540 -10.15257 -10.15205 Alpha occ. eigenvalues -- -10.15103 -1.02057 -0.83976 -0.80003 -0.74450 Alpha occ. eigenvalues -- -0.72491 -0.68332 -0.68277 -0.61721 -0.61162 Alpha occ. eigenvalues -- -0.56222 -0.52913 -0.50066 -0.48599 -0.45496 Alpha occ. eigenvalues -- -0.44964 -0.43647 -0.43322 -0.42361 -0.40809 Alpha occ. eigenvalues -- -0.38936 -0.38387 -0.37521 -0.36718 -0.36496 Alpha occ. eigenvalues -- -0.36066 -0.34894 -0.34218 -0.33232 -0.32285 Alpha occ. eigenvalues -- -0.31012 -0.29995 -0.29150 -0.27195 Alpha virt. eigenvalues -- -0.00669 0.00752 0.01403 0.01941 0.03029 Alpha virt. eigenvalues -- 0.03373 0.03818 0.03971 0.04770 0.05928 Alpha virt. eigenvalues -- 0.06265 0.06467 0.07055 0.07524 0.07606 Alpha virt. eigenvalues -- 0.08585 0.09040 0.10066 0.10316 0.10602 Alpha virt. eigenvalues -- 0.11006 0.11639 0.12375 0.13075 0.13729 Alpha virt. eigenvalues -- 0.14083 0.14397 0.14906 0.15470 0.15953 Alpha virt. eigenvalues -- 0.16632 0.16874 0.17250 0.17412 0.18017 Alpha virt. eigenvalues -- 0.18504 0.18838 0.19072 0.19637 0.20213 Alpha virt. eigenvalues -- 0.20838 0.21021 0.21113 0.21543 0.22191 Alpha virt. eigenvalues -- 0.22528 0.22623 0.23691 0.24020 0.24208 Alpha virt. eigenvalues -- 0.24708 0.24920 0.25292 0.26116 0.26407 Alpha virt. eigenvalues -- 0.27271 0.27348 0.27740 0.27938 0.29066 Alpha virt. eigenvalues -- 0.29126 0.29816 0.30422 0.31005 0.31612 Alpha virt. eigenvalues -- 0.32406 0.32860 0.33278 0.34244 0.34890 Alpha virt. eigenvalues -- 0.35733 0.36349 0.36846 0.39200 0.41499 Alpha virt. eigenvalues -- 0.42032 0.43899 0.44127 0.44972 0.46186 Alpha virt. eigenvalues -- 0.46263 0.48293 0.49174 0.50481 0.50997 Alpha virt. eigenvalues -- 0.51688 0.52338 0.52463 0.54072 0.54547 Alpha virt. eigenvalues -- 0.54620 0.55736 0.56689 0.57898 0.58574 Alpha virt. eigenvalues -- 0.59549 0.60317 0.61778 0.62240 0.62562 Alpha virt. eigenvalues -- 0.62932 0.63479 0.64281 0.65174 0.65756 Alpha virt. eigenvalues -- 0.65874 0.66541 0.67010 0.67539 0.67850 Alpha virt. eigenvalues -- 0.68909 0.69810 0.70851 0.71026 0.72693 Alpha virt. eigenvalues -- 0.73196 0.74325 0.74508 0.75397 0.75783 Alpha virt. eigenvalues -- 0.76412 0.76622 0.77642 0.77741 0.79496 Alpha virt. eigenvalues -- 0.81071 0.82477 0.84323 0.85142 0.87669 Alpha virt. eigenvalues -- 0.88238 0.89009 0.90123 0.91725 0.92788 Alpha virt. eigenvalues -- 0.94744 0.95217 0.99638 0.99671 1.02191 Alpha virt. eigenvalues -- 1.02689 1.05172 1.05905 1.06747 1.07916 Alpha virt. eigenvalues -- 1.09081 1.10748 1.11253 1.13594 1.15204 Alpha virt. eigenvalues -- 1.15367 1.17056 1.18559 1.18944 1.19761 Alpha virt. eigenvalues -- 1.21046 1.22372 1.23884 1.24147 1.25313 Alpha virt. eigenvalues -- 1.26065 1.26599 1.27454 1.29603 1.30417 Alpha virt. eigenvalues -- 1.32344 1.32966 1.33903 1.35661 1.36949 Alpha virt. eigenvalues -- 1.37553 1.39005 1.39539 1.40570 1.41390 Alpha virt. eigenvalues -- 1.41855 1.42607 1.43515 1.44720 1.46988 Alpha virt. eigenvalues -- 1.48036 1.49609 1.50820 1.51670 1.53018 Alpha virt. eigenvalues -- 1.55482 1.55888 1.57849 1.59210 1.61892 Alpha virt. eigenvalues -- 1.64506 1.67165 1.71058 1.74927 1.76530 Alpha virt. eigenvalues -- 1.80096 1.80341 1.81892 1.83137 1.84139 Alpha virt. eigenvalues -- 1.85763 1.86972 1.88503 1.90876 1.91300 Alpha virt. eigenvalues -- 1.91427 1.93106 1.96641 2.00144 2.01023 Alpha virt. eigenvalues -- 2.02177 2.06223 2.08055 2.09083 2.10389 Alpha virt. eigenvalues -- 2.11564 2.13955 2.15825 2.17834 2.22215 Alpha virt. eigenvalues -- 2.22874 2.23733 2.25028 2.25432 2.26225 Alpha virt. eigenvalues -- 2.27651 2.29777 2.30903 2.32337 2.32505 Alpha virt. eigenvalues -- 2.34689 2.35628 2.36260 2.36825 2.37548 Alpha virt. eigenvalues -- 2.39681 2.40544 2.41105 2.41766 2.42269 Alpha virt. eigenvalues -- 2.43672 2.43824 2.46915 2.49125 2.49940 Alpha virt. eigenvalues -- 2.50647 2.52159 2.53436 2.54882 2.60678 Alpha virt. eigenvalues -- 2.62124 2.64335 2.65963 2.67564 2.70594 Alpha virt. eigenvalues -- 2.71622 2.74004 2.76148 2.76999 2.79029 Alpha virt. eigenvalues -- 2.80130 2.81472 2.83030 2.84292 2.86088 Alpha virt. eigenvalues -- 2.88338 2.90067 2.92360 2.93466 2.96812 Alpha virt. eigenvalues -- 2.97375 2.97689 2.99419 3.03425 3.06183 Alpha virt. eigenvalues -- 3.06724 3.08214 3.15444 3.19753 3.20256 Alpha virt. eigenvalues -- 3.23318 3.25869 3.27333 3.28595 3.30714 Alpha virt. eigenvalues -- 3.33692 3.34538 3.34787 3.35639 3.37537 Alpha virt. eigenvalues -- 3.38640 3.40064 3.41009 3.45469 3.48550 Alpha virt. eigenvalues -- 3.49865 3.50858 3.51826 3.55559 3.56644 Alpha virt. eigenvalues -- 3.57672 3.58296 3.59887 3.61206 3.63185 Alpha virt. eigenvalues -- 3.63591 3.64948 3.66216 3.66636 3.67502 Alpha virt. eigenvalues -- 3.67955 3.68495 3.69171 3.71082 3.74985 Alpha virt. eigenvalues -- 3.75311 3.76192 3.78184 3.78922 3.80517 Alpha virt. eigenvalues -- 3.82358 3.83111 3.83694 3.86975 3.88403 Alpha virt. eigenvalues -- 3.90414 3.96342 3.98570 3.98939 4.01544 Alpha virt. eigenvalues -- 4.04832 4.05906 4.12446 4.17635 4.22262 Alpha virt. eigenvalues -- 4.23066 4.24211 4.24257 4.25488 4.27903 Alpha virt. eigenvalues -- 4.29318 4.29978 4.35662 4.36937 4.38471 Alpha virt. eigenvalues -- 4.41657 4.43025 4.46476 4.51997 4.52345 Alpha virt. eigenvalues -- 4.53964 4.55267 4.60185 4.61516 5.14083 Alpha virt. eigenvalues -- 5.44786 5.81885 6.91851 7.03118 7.08216 Alpha virt. eigenvalues -- 7.20875 7.36875 23.77076 23.87376 23.95306 Alpha virt. eigenvalues -- 24.00416 24.01170 24.01478 24.07540 24.08590 Alpha virt. eigenvalues -- 24.09613 24.14470 50.01687 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.619893 -0.005012 -0.132147 -0.022649 0.037122 0.130449 2 C -0.005012 6.682220 -0.916016 -0.091092 -0.063687 0.128559 3 C -0.132147 -0.916016 6.708667 -0.088016 0.112005 -0.238909 4 C -0.022649 -0.091092 -0.088016 6.182887 -0.067025 -0.048970 5 C 0.037122 -0.063687 0.112005 -0.067025 5.028964 0.088732 6 C 0.130449 0.128559 -0.238909 -0.048970 0.088732 5.792275 7 H -0.042382 0.008027 -0.000241 0.021414 -0.043391 0.405629 8 H -0.126054 0.026620 0.010431 0.000623 -0.041689 0.464381 9 O -0.036873 -0.111355 0.132715 -0.017873 0.224625 -0.073685 10 H 0.011799 -0.002786 -0.035330 0.012487 0.042943 -0.013908 11 H 0.015271 -0.040135 0.049595 -0.004174 0.389518 -0.055879 12 H 0.019887 0.023257 -0.154993 0.513905 -0.066896 0.008372 13 H -0.006998 0.020487 -0.052785 0.385805 -0.017896 0.018351 14 H -0.029513 0.002308 0.415487 -0.022956 -0.016376 0.019269 15 H 0.015101 -0.040935 0.396156 -0.025735 0.015738 -0.006694 16 H -0.096557 0.506764 -0.067803 0.007312 0.008887 -0.005687 17 C 0.240081 -0.615695 0.332500 -0.264004 0.150295 -0.102392 18 C -0.135422 0.123404 0.001746 0.058862 -0.005179 -0.020893 19 H 0.001385 -0.041453 0.007684 0.004022 0.000697 -0.001422 20 H -0.003579 0.016132 -0.012798 -0.002155 -0.000244 -0.000400 21 H 0.004038 0.014132 0.005143 0.000850 -0.000151 0.000525 22 C -0.035581 0.082038 -0.061309 0.025103 -0.030543 0.014826 23 H 0.001691 0.040022 0.001606 0.000589 -0.000552 0.000432 24 H 0.009869 -0.017280 -0.010581 0.000562 0.000303 0.002548 25 H -0.009103 -0.017371 0.006991 -0.000225 0.001366 0.000039 26 C -0.029402 0.124202 -0.136192 -0.040976 0.012020 0.019837 27 H -0.015328 0.018253 -0.003132 -0.000064 -0.000364 -0.002061 28 H 0.008388 -0.042582 0.000319 -0.001888 0.000664 0.003078 29 H 0.005011 0.015308 0.004187 0.000539 -0.000230 0.001021 30 H 0.402041 0.022001 -0.031285 0.016985 0.005311 -0.042651 31 H 0.402646 -0.066104 0.025994 -0.006038 0.009231 -0.011205 7 8 9 10 11 12 1 C -0.042382 -0.126054 -0.036873 0.011799 0.015271 0.019887 2 C 0.008027 0.026620 -0.111355 -0.002786 -0.040135 0.023257 3 C -0.000241 0.010431 0.132715 -0.035330 0.049595 -0.154993 4 C 0.021414 0.000623 -0.017873 0.012487 -0.004174 0.513905 5 C -0.043391 -0.041689 0.224625 0.042943 0.389518 -0.066896 6 C 0.405629 0.464381 -0.073685 -0.013908 -0.055879 0.008372 7 H 0.587158 -0.036253 -0.003426 0.000283 -0.005901 0.000001 8 H -0.036253 0.596373 0.007021 -0.000670 -0.007142 -0.003058 9 O -0.003426 0.007021 8.124153 0.240696 -0.050381 0.006382 10 H 0.000283 -0.000670 0.240696 0.497923 -0.008301 0.000164 11 H -0.005901 -0.007142 -0.050381 -0.008301 0.658461 -0.007297 12 H 0.000001 -0.003058 0.006382 0.000164 -0.007297 0.587589 13 H -0.000465 -0.000129 -0.013228 0.003559 -0.009408 -0.037310 14 H -0.000038 -0.000408 -0.002154 0.001225 -0.000336 0.008308 15 H 0.000134 -0.000038 -0.001223 -0.000217 -0.000404 -0.007498 16 H 0.000090 0.001697 -0.000319 0.000068 -0.000275 0.001923 17 C -0.001849 -0.004452 0.002116 -0.000240 0.000533 -0.009139 18 C -0.000114 0.001011 0.002273 0.000501 0.000160 0.000327 19 H -0.000001 0.000002 0.000002 -0.000002 -0.000000 0.000020 20 H 0.000001 0.000014 0.000001 0.000000 -0.000000 0.000035 21 H -0.000001 -0.000000 -0.000001 0.000000 0.000000 -0.000008 22 C 0.000248 0.000363 0.000545 -0.000499 0.000316 0.000133 23 H -0.000003 0.000002 0.000004 0.000000 0.000000 0.000002 24 H 0.000007 -0.000005 -0.000104 -0.000005 -0.000002 0.000005 25 H -0.000003 0.000004 -0.000223 0.000010 -0.000002 -0.000007 26 C 0.000003 -0.000749 -0.000756 -0.000326 -0.000012 0.000702 27 H 0.000011 0.000043 -0.000000 0.000000 -0.000001 0.000012 28 H 0.000034 0.000029 0.000010 0.000000 -0.000000 0.000004 29 H -0.000002 -0.000009 -0.000001 0.000000 0.000000 0.000000 30 H -0.005159 0.008032 0.001914 -0.000466 -0.000231 -0.000443 31 H -0.005612 -0.008138 -0.000272 0.000088 -0.000243 -0.000055 13 14 15 16 17 18 1 C -0.006998 -0.029513 0.015101 -0.096557 0.240081 -0.135422 2 C 0.020487 0.002308 -0.040935 0.506764 -0.615695 0.123404 3 C -0.052785 0.415487 0.396156 -0.067803 0.332500 0.001746 4 C 0.385805 -0.022956 -0.025735 0.007312 -0.264004 0.058862 5 C -0.017896 -0.016376 0.015738 0.008887 0.150295 -0.005179 6 C 0.018351 0.019269 -0.006694 -0.005687 -0.102392 -0.020893 7 H -0.000465 -0.000038 0.000134 0.000090 -0.001849 -0.000114 8 H -0.000129 -0.000408 -0.000038 0.001697 -0.004452 0.001011 9 O -0.013228 -0.002154 -0.001223 -0.000319 0.002116 0.002273 10 H 0.003559 0.001225 -0.000217 0.000068 -0.000240 0.000501 11 H -0.009408 -0.000336 -0.000404 -0.000275 0.000533 0.000160 12 H -0.037310 0.008308 -0.007498 0.001923 -0.009139 0.000327 13 H 0.616918 -0.005887 -0.006276 -0.000083 -0.001272 -0.000386 14 H -0.005887 0.582592 -0.043093 0.008597 -0.036747 0.009278 15 H -0.006276 -0.043093 0.617700 -0.007962 0.020977 -0.017186 16 H -0.000083 0.008597 -0.007962 0.649638 -0.069995 -0.002002 17 C -0.001272 -0.036747 0.020977 -0.069995 5.724000 -0.044750 18 C -0.000386 0.009278 -0.017186 -0.002002 -0.044750 5.578667 19 H 0.000030 -0.000168 -0.001514 0.000035 -0.011541 0.417002 20 H 0.000013 0.000108 0.000201 0.003107 -0.037555 0.406899 21 H -0.000002 -0.000127 0.000158 -0.000116 -0.016762 0.404394 22 C 0.000382 -0.003817 -0.002990 0.007692 0.167768 -0.125890 23 H -0.000003 0.000012 -0.000162 -0.000224 -0.040250 -0.020363 24 H -0.000003 0.000395 0.000069 -0.000183 -0.010744 0.017821 25 H 0.000032 -0.000802 -0.000752 -0.000258 -0.006516 -0.007381 26 C -0.000281 -0.000665 -0.001677 -0.007363 0.038647 -0.081396 27 H 0.000001 0.000038 0.000015 0.003040 -0.035949 -0.015639 28 H -0.000000 0.000028 0.000022 -0.000031 -0.010944 0.019623 29 H -0.000001 -0.000004 -0.000044 -0.000125 -0.017758 -0.023843 30 H -0.000069 0.001028 -0.000104 0.008084 -0.037118 -0.001068 31 H 0.000136 -0.000091 -0.000492 -0.006837 0.014135 -0.000514 19 20 21 22 23 24 1 C 0.001385 -0.003579 0.004038 -0.035581 0.001691 0.009869 2 C -0.041453 0.016132 0.014132 0.082038 0.040022 -0.017280 3 C 0.007684 -0.012798 0.005143 -0.061309 0.001606 -0.010581 4 C 0.004022 -0.002155 0.000850 0.025103 0.000589 0.000562 5 C 0.000697 -0.000244 -0.000151 -0.030543 -0.000552 0.000303 6 C -0.001422 -0.000400 0.000525 0.014826 0.000432 0.002548 7 H -0.000001 0.000001 -0.000001 0.000248 -0.000003 0.000007 8 H 0.000002 0.000014 -0.000000 0.000363 0.000002 -0.000005 9 O 0.000002 0.000001 -0.000001 0.000545 0.000004 -0.000104 10 H -0.000002 0.000000 0.000000 -0.000499 0.000000 -0.000005 11 H -0.000000 -0.000000 0.000000 0.000316 0.000000 -0.000002 12 H 0.000020 0.000035 -0.000008 0.000133 0.000002 0.000005 13 H 0.000030 0.000013 -0.000002 0.000382 -0.000003 -0.000003 14 H -0.000168 0.000108 -0.000127 -0.003817 0.000012 0.000395 15 H -0.001514 0.000201 0.000158 -0.002990 -0.000162 0.000069 16 H 0.000035 0.003107 -0.000116 0.007692 -0.000224 -0.000183 17 C -0.011541 -0.037555 -0.016762 0.167768 -0.040250 -0.010744 18 C 0.417002 0.406899 0.404394 -0.125890 -0.020363 0.017821 19 H 0.571200 -0.031962 -0.030685 -0.022460 0.000025 0.000077 20 H -0.031962 0.563431 -0.030158 0.025252 -0.000021 -0.000474 21 H -0.030685 -0.030158 0.562378 -0.013700 0.002250 0.000033 22 C -0.022460 0.025252 -0.013700 5.409084 0.413477 0.394907 23 H 0.000025 -0.000021 0.002250 0.413477 0.562435 -0.030639 24 H 0.000077 -0.000474 0.000033 0.394907 -0.030639 0.559940 25 H 0.001953 -0.000137 0.000210 0.391322 -0.031052 -0.030916 26 C 0.019830 -0.015212 -0.024427 -0.127138 -0.019770 -0.007940 27 H -0.000089 0.001228 0.000026 0.025889 -0.000009 -0.000147 28 H -0.000500 -0.000083 0.000233 -0.022609 0.000004 0.001977 29 H 0.000243 0.000020 0.002864 -0.015109 0.002244 0.000217 30 H 0.000027 0.000036 -0.000003 -0.002035 -0.000017 -0.000532 31 H 0.000017 0.000024 -0.000045 -0.005291 -0.000146 -0.000844 25 26 27 28 29 30 1 C -0.009103 -0.029402 -0.015328 0.008388 0.005011 0.402041 2 C -0.017371 0.124202 0.018253 -0.042582 0.015308 0.022001 3 C 0.006991 -0.136192 -0.003132 0.000319 0.004187 -0.031285 4 C -0.000225 -0.040976 -0.000064 -0.001888 0.000539 0.016985 5 C 0.001366 0.012020 -0.000364 0.000664 -0.000230 0.005311 6 C 0.000039 0.019837 -0.002061 0.003078 0.001021 -0.042651 7 H -0.000003 0.000003 0.000011 0.000034 -0.000002 -0.005159 8 H 0.000004 -0.000749 0.000043 0.000029 -0.000009 0.008032 9 O -0.000223 -0.000756 -0.000000 0.000010 -0.000001 0.001914 10 H 0.000010 -0.000326 0.000000 0.000000 0.000000 -0.000466 11 H -0.000002 -0.000012 -0.000001 -0.000000 0.000000 -0.000231 12 H -0.000007 0.000702 0.000012 0.000004 0.000000 -0.000443 13 H 0.000032 -0.000281 0.000001 -0.000000 -0.000001 -0.000069 14 H -0.000802 -0.000665 0.000038 0.000028 -0.000004 0.001028 15 H -0.000752 -0.001677 0.000015 0.000022 -0.000044 -0.000104 16 H -0.000258 -0.007363 0.003040 -0.000031 -0.000125 0.008084 17 C -0.006516 0.038647 -0.035949 -0.010944 -0.017758 -0.037118 18 C -0.007381 -0.081396 -0.015639 0.019623 -0.023843 -0.001068 19 H 0.001953 0.019830 -0.000089 -0.000500 0.000243 0.000027 20 H -0.000137 -0.015212 0.001228 -0.000083 0.000020 0.000036 21 H 0.000210 -0.024427 0.000026 0.000233 0.002864 -0.000003 22 C 0.391322 -0.127138 0.025889 -0.022609 -0.015109 -0.002035 23 H -0.031052 -0.019770 -0.000009 0.000004 0.002244 -0.000017 24 H -0.030916 -0.007940 -0.000147 0.001977 0.000217 -0.000532 25 H 0.566019 0.018668 -0.000482 0.000082 0.000038 0.000188 26 C 0.018668 5.577541 0.404723 0.420703 0.404526 0.008909 27 H -0.000482 0.404723 0.563243 -0.031718 -0.030264 0.000110 28 H 0.000082 0.420703 -0.031718 0.567842 -0.030567 -0.000312 29 H 0.000038 0.404526 -0.030264 -0.030567 0.563033 -0.000128 30 H 0.000188 0.008909 0.000110 -0.000312 -0.000128 0.567658 31 H 0.000079 -0.014478 0.000183 -0.001568 0.000202 -0.041157 31 1 C 0.402646 2 C -0.066104 3 C 0.025994 4 C -0.006038 5 C 0.009231 6 C -0.011205 7 H -0.005612 8 H -0.008138 9 O -0.000272 10 H 0.000088 11 H -0.000243 12 H -0.000055 13 H 0.000136 14 H -0.000091 15 H -0.000492 16 H -0.006837 17 C 0.014135 18 C -0.000514 19 H 0.000017 20 H 0.000024 21 H -0.000045 22 C -0.005291 23 H -0.000146 24 H -0.000844 25 H 0.000079 26 C -0.014478 27 H 0.000183 28 H -0.001568 29 H 0.000202 30 H -0.041157 31 H 0.618847 Mulliken charges: 1 1 C -0.198074 2 C 0.217769 3 C -0.269692 4 C -0.528106 5 C 0.225802 6 C -0.473564 7 H 0.121800 8 H 0.112147 9 O -0.430583 10 H 0.251004 11 H 0.076268 12 H 0.115674 13 H 0.106770 14 H 0.114508 15 H 0.098724 16 H 0.058885 17 C 0.684621 18 C -0.539942 19 H 0.117544 20 H 0.118276 21 H 0.118953 22 C -0.490375 23 H 0.118416 24 H 0.121670 25 H 0.118230 26 C -0.541549 27 H 0.118432 28 H 0.119762 29 H 0.118631 30 H 0.120451 31 H 0.097551 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019927 2 C 0.276654 3 C -0.056460 4 C -0.305662 5 C 0.302070 6 C -0.239617 9 O -0.179579 17 C 0.684621 18 C -0.185168 22 C -0.132059 26 C -0.184725 APT charges: 1 1 C 0.045165 2 C 0.087174 3 C 0.043374 4 C 0.073158 5 C 0.473044 6 C 0.087235 7 H -0.043070 8 H -0.033802 9 O -0.602811 10 H 0.234059 11 H -0.101015 12 H -0.038152 13 H -0.069066 14 H -0.017374 15 H -0.031700 16 H -0.068176 17 C 0.126728 18 C 0.025482 19 H -0.015416 20 H -0.022220 21 H -0.030693 22 C 0.018751 23 H -0.026560 24 H -0.013017 25 H -0.015514 26 C 0.025429 27 H -0.022104 28 H -0.013816 29 H -0.030825 30 H -0.012376 31 H -0.031893 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000896 2 C 0.018998 3 C -0.005700 4 C -0.034060 5 C 0.372030 6 C 0.010363 9 O -0.368752 17 C 0.126728 18 C -0.042847 22 C -0.036340 26 C -0.041316 Electronic spatial extent (au): = 2121.4327 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3029 Y= 1.1180 Z= -0.9339 Tot= 1.4879 Quadrupole moment (field-independent basis, Debye-Ang): XX= -71.4781 YY= -72.0236 ZZ= -73.7677 XY= 4.4451 XZ= -1.8511 YZ= 2.0643 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9450 YY= 0.3996 ZZ= -1.3446 XY= 4.4451 XZ= -1.8511 YZ= 2.0643 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.3730 YYY= -0.1138 ZZZ= 0.9208 XYY= 10.7252 XXY= 16.0594 XXZ= 1.4357 XZZ= 5.5763 YZZ= 3.0057 YYZ= 4.3029 XYZ= 7.4715 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1888.9082 YYYY= -579.1409 ZZZZ= -397.6262 XXXY= 58.9225 XXXZ= 10.8293 YYYX= 2.1500 YYYZ= 1.7344 ZZZX= 19.3360 ZZZY= 5.3601 XXYY= -421.8761 XXZZ= -395.4613 YYZZ= -163.2439 XXYZ= 26.5058 YYXZ= 8.5760 ZZXY= 11.5488 N-N= 6.953133026148D+02 E-N=-2.478960518366D+03 KE= 4.662909847951D+02 Exact polarizability: 137.281 0.709 117.537 -1.033 0.446 111.274 Approx polarizability: 170.105 1.206 168.439 0.100 0.562 171.341 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 --- -3.1735 -0.0002 0.0002 0.0006 6.7678 12.6034 Low frequencies --- 40.8448 80.0744 179.2512 Diagonal vibrational polarizability: 46.2299514 9.3147136 8.8273359 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 -- 40.7837 80.0667 179.2448 Red. masses -- 2.5449 3.8837 2.5152 Frc consts -- 0.0025 0.0147 0.0476 IR Inten -- 0.1939 0.9824 0.5820 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.10 -0.00 0.02 0.16 -0.02 -0.12 -0.13 2 6 0.00 0.03 0.00 -0.01 0.00 0.11 -0.00 -0.06 -0.01 3 6 0.01 -0.01 0.10 -0.00 -0.02 0.16 0.01 -0.12 0.13 4 6 0.00 0.04 0.10 -0.05 0.01 0.05 -0.07 -0.02 -0.02 5 6 0.00 0.01 0.00 0.00 -0.00 -0.09 0.00 0.04 0.00 6 6 -0.00 0.04 -0.10 -0.05 -0.01 0.05 0.07 -0.02 0.03 7 1 -0.01 0.01 -0.17 -0.01 0.01 0.05 0.08 0.02 0.12 8 1 -0.00 0.13 -0.11 -0.14 -0.08 0.06 0.19 -0.08 0.03 9 8 -0.00 -0.10 -0.00 0.27 -0.00 -0.15 0.01 0.15 0.00 10 1 0.01 -0.13 0.06 0.28 0.02 -0.23 -0.06 0.22 -0.06 11 1 -0.00 0.05 -0.00 -0.10 -0.00 -0.27 -0.00 0.05 -0.00 12 1 0.00 0.13 0.11 -0.15 0.07 0.06 -0.18 -0.07 -0.02 13 1 0.01 0.01 0.17 -0.02 -0.00 0.05 -0.08 0.02 -0.11 14 1 0.01 -0.11 0.11 0.06 -0.10 0.16 0.14 -0.31 0.13 15 1 0.00 0.02 0.19 -0.02 0.01 0.26 -0.04 -0.07 0.34 16 1 0.00 0.11 -0.00 0.07 0.00 0.11 -0.00 0.05 -0.01 17 6 -0.00 0.01 -0.00 -0.04 0.00 -0.02 -0.00 -0.00 -0.00 18 6 -0.05 -0.08 -0.13 0.01 -0.00 -0.09 0.09 0.04 -0.02 19 1 -0.02 -0.01 -0.30 -0.03 0.00 -0.06 0.10 0.02 0.02 20 1 -0.12 -0.24 -0.15 0.11 -0.01 -0.08 0.16 0.06 -0.02 21 1 -0.03 -0.05 -0.06 -0.01 0.00 -0.19 0.07 0.09 -0.09 22 6 -0.00 0.17 -0.00 -0.18 0.00 -0.03 0.01 0.04 -0.00 23 1 0.00 0.04 -0.00 -0.20 0.00 -0.12 0.01 0.12 0.00 24 1 0.13 0.29 0.09 -0.22 -0.00 0.01 -0.06 0.01 0.01 25 1 -0.13 0.28 -0.10 -0.21 -0.00 0.01 0.07 0.01 -0.02 26 6 0.05 -0.07 0.13 0.01 0.00 -0.09 -0.10 0.05 0.03 27 1 0.11 -0.23 0.15 0.11 0.01 -0.08 -0.19 0.07 0.02 28 1 0.03 -0.01 0.29 -0.04 -0.00 -0.06 -0.09 0.02 -0.03 29 1 0.03 -0.05 0.06 -0.01 -0.00 -0.19 -0.07 0.09 0.12 30 1 -0.02 -0.11 -0.10 0.06 0.10 0.16 -0.16 -0.31 -0.13 31 1 -0.00 0.02 -0.19 -0.02 -0.00 0.25 0.03 -0.08 -0.35 4 5 6 A A A Frequencies -- 192.8550 199.2984 247.9973 Red. masses -- 3.1259 1.4647 1.4755 Frc consts -- 0.0685 0.0343 0.0535 IR Inten -- 1.7337 0.4685 2.2520 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 -0.09 -0.05 0.01 -0.03 -0.05 0.03 -0.05 2 6 -0.06 0.02 -0.12 0.01 0.06 0.01 -0.00 0.08 -0.00 3 6 -0.05 -0.00 -0.08 0.05 0.01 0.05 0.05 0.03 0.04 4 6 0.03 -0.01 0.09 0.01 -0.04 -0.06 0.02 -0.02 -0.03 5 6 0.05 -0.01 0.07 -0.01 -0.03 -0.01 0.00 -0.03 0.00 6 6 0.02 -0.00 0.11 -0.02 -0.04 0.04 -0.02 -0.02 0.03 7 1 -0.04 0.01 0.24 -0.05 -0.03 0.12 -0.07 -0.02 0.10 8 1 0.16 -0.09 0.11 0.04 -0.10 0.04 0.03 -0.07 0.03 9 8 0.24 -0.00 0.03 -0.02 0.05 0.00 -0.01 0.01 0.01 10 1 0.21 0.03 -0.03 -0.01 0.06 -0.05 0.13 -0.05 -0.05 11 1 -0.01 -0.01 -0.03 -0.00 -0.07 0.00 0.00 -0.07 0.01 12 1 0.15 0.04 0.09 -0.07 -0.11 -0.06 -0.03 -0.08 -0.03 13 1 -0.01 -0.01 0.18 0.05 -0.03 -0.16 0.07 -0.03 -0.10 14 1 -0.17 0.02 -0.07 0.13 -0.06 0.05 0.12 -0.03 0.04 15 1 0.01 0.01 -0.15 0.07 0.05 0.13 0.06 0.07 0.12 16 1 -0.07 0.02 -0.12 0.01 0.11 0.01 -0.00 0.13 -0.00 17 6 -0.05 0.00 -0.05 0.01 0.02 0.00 -0.00 0.02 0.00 18 6 -0.14 -0.01 0.04 -0.05 0.00 0.05 -0.09 -0.04 0.00 19 1 -0.01 0.01 -0.12 0.09 0.02 -0.13 -0.26 -0.02 0.12 20 1 -0.41 -0.09 0.01 -0.30 -0.11 0.02 0.04 0.06 0.02 21 1 -0.09 0.03 0.30 -0.00 0.08 0.30 -0.11 -0.19 -0.14 22 6 0.08 -0.01 -0.04 -0.01 -0.03 0.00 -0.00 0.01 0.00 23 1 0.10 -0.07 0.05 -0.01 -0.32 0.00 -0.01 0.42 -0.01 24 1 0.17 0.02 -0.07 0.24 0.11 0.01 -0.35 -0.19 -0.03 25 1 0.06 0.02 -0.07 -0.26 0.11 0.00 0.34 -0.19 0.04 26 6 -0.10 0.01 0.01 0.08 -0.00 -0.05 0.09 -0.04 0.00 27 1 -0.26 0.05 -0.01 0.36 -0.12 -0.02 -0.01 0.04 -0.01 28 1 -0.03 -0.00 -0.07 -0.08 0.03 0.14 0.24 -0.02 -0.10 29 1 -0.07 -0.01 0.17 0.02 0.07 -0.34 0.11 -0.18 0.12 30 1 -0.20 -0.00 -0.08 -0.10 -0.05 -0.03 -0.13 -0.04 -0.05 31 1 -0.02 0.02 -0.16 -0.07 0.05 -0.10 -0.06 0.07 -0.14 7 8 9 A A A Frequencies -- 260.3647 262.8295 273.4137 Red. masses -- 1.2595 1.0775 1.0760 Frc consts -- 0.0503 0.0439 0.0474 IR Inten -- 3.6056 0.0192 118.4739 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.06 0.00 0.01 0.02 -0.00 -0.01 -0.01 2 6 -0.02 0.00 -0.02 0.01 0.01 0.01 -0.00 -0.01 -0.00 3 6 -0.02 0.01 -0.06 0.01 -0.00 0.03 0.00 -0.01 -0.01 4 6 0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.00 0.01 -0.02 5 6 0.01 -0.00 0.02 -0.01 -0.01 -0.01 -0.00 0.01 0.01 6 6 0.01 -0.00 0.01 -0.00 -0.02 0.01 0.00 0.02 -0.01 7 1 -0.01 -0.00 0.04 -0.01 -0.01 0.03 0.01 0.01 -0.04 8 1 0.07 -0.02 0.01 -0.01 -0.04 0.01 -0.01 0.06 -0.01 9 8 0.05 -0.01 0.01 -0.02 -0.00 -0.00 -0.03 0.03 0.03 10 1 -0.06 0.06 0.02 -0.04 0.01 0.00 0.85 -0.45 -0.19 11 1 -0.00 -0.00 -0.00 -0.00 -0.02 -0.00 0.01 -0.01 0.04 12 1 0.05 -0.01 0.00 -0.04 -0.03 -0.01 0.00 -0.01 -0.02 13 1 -0.01 -0.00 0.02 0.01 -0.01 -0.04 -0.01 0.01 -0.01 14 1 -0.08 0.08 -0.06 0.04 -0.04 0.03 0.03 -0.01 -0.01 15 1 -0.02 -0.01 -0.14 0.01 0.01 0.07 -0.01 -0.01 -0.00 16 1 -0.06 0.00 -0.02 0.02 0.02 0.01 -0.01 -0.02 -0.00 17 6 -0.01 0.00 0.02 0.00 0.01 -0.01 -0.00 -0.01 0.00 18 6 0.01 0.03 0.04 -0.03 -0.01 0.00 0.01 0.00 0.00 19 1 -0.24 -0.02 0.39 -0.17 -0.01 0.14 -0.00 -0.01 0.03 20 1 0.38 0.31 0.09 0.11 0.10 0.02 0.04 0.02 0.00 21 1 -0.06 -0.15 -0.34 -0.06 -0.13 -0.15 0.00 0.00 -0.03 22 6 -0.05 0.01 0.02 0.02 0.03 -0.01 -0.01 -0.01 0.00 23 1 -0.06 -0.13 -0.02 0.03 -0.33 0.02 -0.01 -0.08 -0.00 24 1 0.05 0.09 0.05 0.34 0.22 0.03 0.05 0.03 0.01 25 1 -0.19 0.09 0.01 -0.28 0.21 -0.07 -0.08 0.03 -0.00 26 6 0.03 -0.03 0.03 0.02 0.01 -0.02 -0.02 -0.00 0.00 27 1 0.25 -0.19 0.06 -0.29 0.24 -0.07 -0.01 -0.01 0.01 28 1 -0.10 0.02 0.24 0.27 -0.03 -0.32 -0.03 -0.00 0.02 29 1 -0.01 0.05 -0.19 0.08 -0.18 0.30 -0.02 0.02 -0.01 30 1 -0.08 -0.09 -0.06 0.01 0.02 0.01 -0.01 -0.02 -0.00 31 1 -0.01 0.01 -0.15 -0.00 0.00 0.03 0.01 -0.01 -0.02 10 11 12 A A A Frequencies -- 281.1446 336.4788 346.9862 Red. masses -- 2.4538 2.3098 1.9977 Frc consts -- 0.1143 0.1541 0.1417 IR Inten -- 0.1468 0.2527 0.2356 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 0.06 0.06 -0.08 0.03 -0.07 -0.05 -0.05 2 6 -0.00 -0.00 -0.04 -0.00 -0.09 0.00 -0.00 -0.00 0.01 3 6 -0.06 -0.00 0.06 -0.05 -0.08 -0.02 -0.08 0.04 -0.06 4 6 -0.08 0.04 0.06 -0.05 -0.01 0.02 -0.05 0.03 0.05 5 6 -0.10 0.00 -0.01 0.00 0.02 0.00 -0.08 0.00 -0.00 6 6 -0.08 -0.03 0.06 0.05 -0.00 -0.02 -0.05 -0.03 0.04 7 1 -0.06 0.01 0.12 0.10 0.01 -0.07 -0.03 0.01 0.13 8 1 -0.09 -0.11 0.07 0.01 0.04 -0.02 0.01 -0.11 0.05 9 8 -0.02 0.00 -0.03 -0.00 -0.01 0.00 0.01 -0.00 -0.03 10 1 0.07 -0.04 -0.08 0.05 -0.04 0.01 0.07 -0.02 -0.07 11 1 -0.13 -0.00 -0.07 0.00 0.07 0.01 -0.11 0.00 -0.06 12 1 -0.08 0.12 0.07 -0.02 0.02 0.02 0.01 0.11 0.05 13 1 -0.06 -0.00 0.13 -0.10 0.01 0.06 -0.04 -0.01 0.14 14 1 -0.06 -0.08 0.06 -0.07 -0.07 -0.02 -0.18 0.19 -0.05 15 1 -0.09 0.00 0.12 -0.09 -0.11 -0.04 -0.08 -0.02 -0.22 16 1 0.08 -0.00 -0.04 0.00 -0.13 0.00 -0.04 -0.01 0.01 17 6 0.04 -0.00 -0.06 -0.00 -0.00 -0.00 0.05 -0.00 0.04 18 6 0.04 0.01 -0.03 -0.09 0.01 0.13 0.14 0.03 0.00 19 1 -0.09 -0.01 0.11 -0.10 -0.00 0.18 0.35 0.01 -0.16 20 1 0.20 0.12 -0.02 -0.24 0.13 0.12 0.01 -0.12 -0.01 21 1 0.00 -0.09 -0.20 -0.05 -0.08 0.27 0.17 0.23 0.15 22 6 0.26 -0.00 -0.05 0.00 0.19 -0.01 -0.04 0.01 0.04 23 1 0.31 0.02 0.14 0.00 0.40 -0.00 -0.06 0.01 -0.05 24 1 0.32 -0.02 -0.14 -0.10 0.22 0.16 -0.08 0.01 0.08 25 1 0.36 -0.02 -0.12 0.12 0.22 -0.18 -0.07 0.01 0.07 26 6 0.03 -0.01 -0.03 0.08 0.01 -0.13 0.15 -0.02 -0.00 27 1 0.21 -0.14 -0.00 0.24 0.11 -0.12 0.02 0.13 -0.03 28 1 -0.11 0.01 0.14 0.07 -0.01 -0.17 0.35 -0.02 -0.17 29 1 -0.00 0.09 -0.22 0.04 -0.07 -0.28 0.17 -0.23 0.14 30 1 -0.06 0.09 0.06 0.09 -0.05 0.03 -0.18 -0.19 -0.05 31 1 -0.09 -0.00 0.12 0.10 -0.12 0.06 -0.07 0.01 -0.21 13 14 15 A A A Frequencies -- 383.4113 396.7515 403.3537 Red. masses -- 2.0480 2.3139 2.0550 Frc consts -- 0.1774 0.2146 0.1970 IR Inten -- 1.3447 3.5868 2.6719 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.03 -0.08 -0.07 0.03 -0.03 0.05 0.01 2 6 -0.02 0.00 0.09 0.00 -0.04 0.01 -0.06 -0.00 -0.02 3 6 -0.03 0.04 -0.02 0.08 -0.06 -0.03 -0.03 -0.05 0.01 4 6 -0.03 -0.04 -0.03 0.15 0.02 0.07 -0.06 -0.09 -0.05 5 6 0.00 0.00 0.05 -0.00 -0.06 -0.00 0.01 -0.01 0.09 6 6 -0.02 0.03 -0.03 -0.14 0.01 -0.06 -0.08 0.09 -0.07 7 1 -0.02 -0.03 -0.17 -0.13 -0.10 -0.36 -0.12 -0.06 -0.37 8 1 -0.04 0.19 -0.04 -0.27 0.27 -0.08 -0.18 0.40 -0.08 9 8 0.06 -0.01 0.04 -0.00 0.17 0.00 0.09 0.01 0.08 10 1 0.01 0.03 0.03 -0.05 0.25 -0.17 -0.02 0.08 0.06 11 1 -0.01 0.01 0.03 -0.00 -0.21 -0.01 -0.00 -0.01 0.07 12 1 -0.07 -0.21 -0.04 0.30 0.31 0.08 -0.15 -0.37 -0.06 13 1 -0.03 0.02 -0.20 0.14 -0.09 0.39 -0.10 0.02 -0.31 14 1 -0.04 0.22 -0.03 0.04 -0.05 -0.03 0.02 -0.12 0.01 15 1 -0.03 -0.01 -0.17 0.09 -0.06 -0.05 0.01 -0.00 0.09 16 1 -0.07 0.01 0.10 -0.00 -0.09 0.01 -0.03 -0.00 -0.02 17 6 -0.00 0.00 0.10 0.00 -0.00 0.01 -0.03 0.00 -0.04 18 6 -0.01 -0.10 -0.09 -0.02 -0.02 0.00 0.06 0.08 0.01 19 1 -0.14 0.01 -0.21 -0.05 -0.01 0.02 0.19 0.01 0.04 20 1 0.12 -0.29 -0.09 0.00 -0.01 0.01 0.02 0.12 0.01 21 1 -0.04 -0.14 -0.23 -0.02 -0.06 -0.02 0.06 0.20 0.06 22 6 0.07 0.00 0.12 -0.00 -0.00 0.01 0.02 -0.00 -0.05 23 1 0.09 0.01 0.22 -0.00 -0.01 0.01 0.04 -0.00 -0.00 24 1 0.11 0.00 0.07 0.01 0.01 0.02 0.04 -0.00 -0.07 25 1 0.12 -0.00 0.08 -0.01 0.01 0.00 0.04 -0.01 -0.06 26 6 -0.01 0.09 -0.09 0.01 -0.00 -0.01 0.06 -0.07 0.02 27 1 0.12 0.28 -0.10 0.00 0.03 -0.02 0.02 -0.12 0.02 28 1 -0.14 -0.01 -0.21 0.01 -0.01 -0.04 0.20 -0.00 0.04 29 1 -0.04 0.14 -0.23 0.01 -0.01 -0.01 0.06 -0.21 0.08 30 1 -0.03 -0.21 -0.03 -0.05 -0.09 0.03 0.03 0.12 0.01 31 1 -0.03 0.01 -0.17 -0.09 -0.05 0.01 -0.00 0.00 0.09 16 17 18 A A A Frequencies -- 443.6550 477.0632 492.7208 Red. masses -- 2.6412 2.0928 3.2539 Frc consts -- 0.3063 0.2806 0.4654 IR Inten -- 0.0833 1.3399 3.7718 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.09 0.03 0.02 -0.12 0.03 -0.11 -0.10 0.07 2 6 0.00 -0.06 0.00 0.10 0.01 0.12 0.01 -0.08 0.02 3 6 -0.04 -0.09 -0.03 0.00 0.13 0.04 0.11 -0.07 -0.06 4 6 -0.04 -0.02 0.02 -0.02 0.01 -0.00 0.08 0.16 -0.14 5 6 -0.00 0.01 -0.00 -0.05 -0.01 0.02 0.00 0.14 -0.00 6 6 0.04 -0.02 -0.02 -0.01 -0.03 -0.02 -0.08 0.16 0.13 7 1 0.09 -0.01 -0.06 0.06 -0.05 -0.18 0.03 0.23 0.12 8 1 0.02 0.01 -0.02 -0.09 0.11 -0.02 -0.15 0.10 0.14 9 8 -0.00 0.01 -0.00 0.02 0.01 0.01 0.01 -0.14 -0.02 10 1 0.03 -0.01 -0.01 0.01 0.03 -0.04 -0.11 -0.15 0.26 11 1 0.00 0.05 0.00 -0.07 0.00 -0.01 -0.00 -0.01 -0.01 12 1 -0.02 0.02 0.02 -0.11 -0.13 -0.00 0.12 0.05 -0.15 13 1 -0.09 -0.01 0.07 0.07 0.01 -0.17 -0.02 0.24 -0.17 14 1 -0.09 -0.07 -0.02 -0.06 0.43 0.03 0.29 -0.20 -0.06 15 1 -0.09 -0.12 -0.05 -0.04 0.01 -0.24 -0.04 -0.07 0.17 16 1 0.00 -0.12 0.00 0.24 0.01 0.11 0.02 -0.16 0.02 17 6 0.00 0.17 -0.00 0.04 -0.00 -0.09 -0.00 0.01 -0.01 18 6 -0.13 0.12 -0.09 -0.04 0.01 0.03 -0.01 0.00 0.00 19 1 -0.28 0.22 -0.19 -0.06 -0.01 0.11 -0.02 0.01 0.01 20 1 -0.15 0.02 -0.10 -0.17 0.15 0.03 -0.03 0.02 0.00 21 1 -0.13 -0.03 -0.09 -0.01 -0.08 0.15 -0.01 -0.01 0.01 22 6 -0.00 -0.09 0.00 0.01 -0.00 -0.13 0.00 -0.01 -0.01 23 1 -0.00 -0.22 0.00 0.01 0.00 -0.15 0.01 -0.04 0.00 24 1 0.01 -0.22 -0.26 0.00 -0.00 -0.13 0.03 -0.01 -0.03 25 1 -0.02 -0.22 0.27 0.01 -0.00 -0.13 -0.01 -0.01 -0.01 26 6 0.13 0.12 0.09 -0.04 -0.01 0.03 0.01 -0.01 -0.00 27 1 0.15 0.02 0.10 -0.17 -0.15 0.03 -0.00 -0.02 -0.00 28 1 0.27 0.23 0.19 -0.07 0.01 0.11 0.02 0.00 0.01 29 1 0.13 -0.02 0.09 -0.01 0.09 0.15 0.01 -0.02 0.01 30 1 0.09 -0.07 0.02 -0.02 -0.39 0.02 -0.31 -0.31 0.08 31 1 0.09 -0.12 0.05 -0.05 -0.00 -0.22 0.03 -0.07 -0.23 19 20 21 A A A Frequencies -- 528.8686 675.5239 760.4733 Red. masses -- 2.4012 3.3513 2.8408 Frc consts -- 0.3957 0.9010 0.9680 IR Inten -- 0.6851 3.6617 0.8224 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.01 0.04 -0.11 -0.03 0.03 -0.02 0.02 2 6 0.07 -0.00 -0.12 0.05 -0.00 -0.07 0.14 -0.01 -0.16 3 6 -0.02 -0.03 -0.01 0.04 0.11 -0.04 0.04 0.02 0.03 4 6 -0.06 0.00 -0.01 -0.01 0.19 -0.10 0.00 -0.05 0.08 5 6 -0.06 0.00 0.04 -0.17 -0.00 0.07 -0.04 0.01 0.02 6 6 -0.06 0.01 -0.00 -0.01 -0.18 -0.09 -0.01 0.05 0.07 7 1 -0.06 -0.02 -0.08 0.09 -0.11 -0.07 0.10 0.02 -0.16 8 1 -0.09 0.09 -0.01 0.08 -0.14 -0.10 -0.17 0.22 0.07 9 8 0.03 -0.01 0.03 0.10 -0.01 0.13 -0.03 0.00 -0.08 10 1 -0.00 0.02 0.00 0.01 0.09 -0.01 -0.01 -0.02 -0.05 11 1 -0.08 0.00 0.01 -0.17 0.00 0.09 -0.08 0.00 -0.07 12 1 -0.08 -0.09 -0.01 0.10 0.15 -0.11 -0.18 -0.26 0.08 13 1 -0.06 0.03 -0.09 0.09 0.12 -0.06 0.11 -0.01 -0.20 14 1 -0.02 -0.20 -0.01 0.29 -0.20 -0.04 -0.21 0.02 0.04 15 1 -0.07 -0.01 0.12 -0.14 0.15 0.36 0.07 -0.01 -0.11 16 1 0.06 -0.01 -0.12 0.01 -0.01 -0.07 0.24 0.00 -0.17 17 6 0.20 -0.00 -0.01 -0.03 0.00 0.01 0.07 -0.00 -0.03 18 6 0.04 -0.14 0.05 -0.03 0.05 -0.02 -0.06 0.11 -0.06 19 1 -0.16 -0.05 0.04 0.01 0.05 -0.04 -0.10 0.14 -0.07 20 1 -0.06 -0.12 0.05 0.00 0.03 -0.02 -0.10 0.14 -0.06 21 1 0.06 -0.39 0.12 -0.04 0.12 -0.05 -0.05 0.06 -0.04 22 6 -0.04 -0.00 -0.03 -0.02 0.00 0.08 0.00 0.00 0.21 23 1 -0.14 -0.01 -0.37 -0.01 0.00 0.12 -0.04 0.00 0.05 24 1 -0.20 -0.01 0.11 0.00 0.00 0.07 -0.09 0.00 0.30 25 1 -0.20 0.01 0.11 -0.00 0.00 0.07 -0.09 0.01 0.30 26 6 0.04 0.14 0.05 -0.03 -0.06 -0.02 -0.06 -0.11 -0.05 27 1 -0.06 0.12 0.04 0.00 -0.03 -0.02 -0.10 -0.14 -0.06 28 1 -0.16 0.05 0.03 0.01 -0.05 -0.04 -0.10 -0.14 -0.06 29 1 0.06 0.39 0.11 -0.04 -0.12 -0.05 -0.05 -0.06 -0.03 30 1 -0.04 0.18 -0.00 0.27 0.18 -0.03 -0.19 0.01 0.04 31 1 -0.06 0.01 0.11 -0.13 -0.13 0.33 0.06 -0.01 -0.08 22 23 24 A A A Frequencies -- 782.9706 825.0274 827.4375 Red. masses -- 1.5262 2.9094 2.5034 Frc consts -- 0.5512 1.1668 1.0098 IR Inten -- 0.2303 1.0397 2.6878 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.04 -0.06 -0.11 -0.08 0.07 -0.05 0.11 -0.02 2 6 -0.00 -0.06 0.00 -0.05 -0.00 -0.11 0.06 -0.00 0.12 3 6 0.07 -0.04 0.06 -0.10 0.08 0.08 -0.05 -0.11 -0.01 4 6 0.07 0.02 0.06 0.03 0.13 -0.01 -0.05 0.04 -0.07 5 6 -0.01 0.07 -0.00 0.26 -0.00 -0.07 0.10 -0.00 -0.06 6 6 -0.07 0.03 -0.07 0.03 -0.13 -0.01 -0.06 -0.04 -0.07 7 1 -0.06 0.18 0.30 -0.00 -0.27 -0.28 -0.24 -0.06 0.16 8 1 0.19 -0.27 -0.06 -0.26 0.01 -0.00 0.02 -0.25 -0.06 9 8 0.00 0.01 0.00 -0.02 0.01 0.02 0.02 0.00 0.09 10 1 0.02 -0.00 0.02 0.01 -0.06 0.19 0.02 0.01 0.10 11 1 -0.01 -0.01 -0.00 0.33 -0.01 0.04 0.16 -0.01 0.06 12 1 -0.16 -0.27 0.06 -0.29 0.01 0.00 -0.01 0.26 -0.06 13 1 0.07 0.15 -0.29 0.02 0.24 -0.28 -0.24 0.07 0.16 14 1 -0.17 0.27 0.06 -0.29 0.04 0.09 0.02 0.07 -0.02 15 1 0.06 -0.17 -0.31 -0.10 0.06 0.01 -0.17 -0.23 -0.12 16 1 -0.01 0.07 0.00 0.00 0.02 -0.11 0.12 0.01 0.11 17 6 -0.00 0.00 0.00 -0.02 -0.00 -0.01 0.12 -0.00 -0.02 18 6 -0.00 -0.00 0.00 0.01 -0.03 0.01 -0.02 0.10 -0.05 19 1 -0.01 0.00 0.00 0.05 -0.04 0.01 -0.16 0.16 -0.05 20 1 -0.01 -0.00 0.00 0.05 -0.04 0.01 -0.18 0.15 -0.06 21 1 -0.00 -0.02 0.00 0.01 0.03 -0.02 0.02 -0.10 0.08 22 6 -0.00 0.00 -0.01 0.01 0.00 0.02 0.02 0.00 0.07 23 1 0.00 0.01 0.00 -0.01 0.00 -0.03 -0.02 -0.00 -0.08 24 1 0.00 -0.00 -0.02 -0.03 -0.00 0.04 -0.05 0.00 0.14 25 1 0.01 -0.00 -0.01 -0.02 0.00 0.04 -0.05 0.00 0.14 26 6 0.01 0.01 0.00 0.01 0.03 0.01 -0.02 -0.10 -0.05 27 1 0.01 0.01 0.00 0.05 0.04 0.01 -0.18 -0.15 -0.06 28 1 0.02 0.01 0.00 0.05 0.04 0.01 -0.16 -0.15 -0.04 29 1 0.00 -0.02 -0.00 0.01 -0.03 -0.01 0.02 0.10 0.07 30 1 0.21 0.28 -0.07 -0.26 0.02 0.08 0.03 -0.04 -0.03 31 1 -0.06 -0.17 0.33 -0.11 -0.08 0.07 -0.17 0.21 -0.10 25 26 27 A A A Frequencies -- 904.6189 914.2405 930.6074 Red. masses -- 2.5331 2.2198 1.7517 Frc consts -- 1.2213 1.0931 0.8938 IR Inten -- 4.4201 2.2076 0.8875 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.06 0.08 0.03 0.08 0.00 0.02 0.00 -0.00 2 6 -0.02 0.12 0.01 0.17 0.01 -0.04 -0.01 -0.01 0.00 3 6 0.12 -0.04 -0.08 0.06 -0.10 -0.01 -0.02 0.01 0.00 4 6 -0.08 -0.09 0.07 -0.05 0.03 0.01 0.01 0.01 -0.00 5 6 0.00 0.16 0.01 -0.02 0.02 -0.03 0.00 -0.02 -0.00 6 6 0.08 -0.09 -0.07 -0.03 -0.05 -0.00 -0.01 0.01 0.00 7 1 0.25 -0.01 -0.14 -0.05 -0.08 -0.04 -0.03 0.01 0.03 8 1 -0.03 -0.06 -0.06 -0.17 -0.06 0.00 0.02 -0.01 0.00 9 8 0.00 0.01 -0.02 0.01 -0.00 0.05 -0.00 -0.00 0.00 10 1 0.02 -0.07 0.19 0.00 0.01 0.03 -0.00 0.01 -0.03 11 1 -0.00 0.52 -0.00 -0.02 0.05 -0.02 0.00 -0.06 0.00 12 1 0.09 -0.09 0.06 -0.17 0.06 0.01 -0.01 -0.01 -0.00 13 1 -0.24 -0.02 0.16 -0.12 0.07 -0.00 0.04 0.00 -0.03 14 1 0.18 -0.02 -0.08 -0.06 0.07 -0.01 -0.04 -0.03 0.01 15 1 0.31 0.07 -0.07 0.01 -0.20 -0.22 -0.05 0.00 0.03 16 1 -0.04 0.08 0.01 0.30 0.02 -0.05 -0.01 -0.03 0.00 17 6 0.02 0.05 0.00 -0.13 0.01 -0.05 0.00 0.15 -0.00 18 6 0.01 -0.03 0.02 0.00 -0.10 0.02 0.11 -0.06 0.06 19 1 0.02 -0.02 -0.00 0.20 -0.23 0.14 -0.19 0.11 -0.05 20 1 0.06 -0.06 0.02 0.07 0.02 0.03 -0.04 -0.17 0.04 21 1 0.00 -0.02 -0.02 -0.01 0.11 -0.00 0.14 -0.40 0.13 22 6 0.01 0.01 -0.00 -0.07 0.01 0.04 0.00 0.09 0.00 23 1 -0.00 -0.03 -0.04 0.04 -0.00 0.43 -0.00 -0.15 -0.00 24 1 -0.01 -0.02 -0.06 0.13 0.01 -0.14 0.01 -0.11 -0.39 25 1 -0.02 -0.02 0.09 0.13 -0.03 -0.10 -0.02 -0.10 0.40 26 6 -0.01 -0.05 -0.03 -0.00 0.09 0.01 -0.11 -0.06 -0.06 27 1 -0.09 -0.07 -0.03 0.05 -0.04 0.02 0.03 -0.18 -0.03 28 1 -0.07 -0.07 -0.02 0.19 0.23 0.13 0.19 0.11 0.05 29 1 0.01 0.02 0.03 -0.02 -0.12 -0.00 -0.14 -0.39 -0.11 30 1 -0.13 0.01 0.08 -0.10 -0.05 0.01 0.04 -0.03 -0.00 31 1 -0.32 0.03 0.14 -0.06 0.20 -0.19 0.05 -0.01 -0.03 28 29 30 A A A Frequencies -- 933.0459 945.4595 960.0644 Red. masses -- 1.8751 1.4239 1.2072 Frc consts -- 0.9618 0.7499 0.6556 IR Inten -- 0.5632 3.9063 0.1859 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 -0.01 -0.03 -0.04 -0.07 -0.00 -0.00 -0.01 2 6 0.08 0.00 -0.02 -0.00 0.01 0.01 0.00 0.00 0.00 3 6 0.03 -0.05 -0.00 0.03 -0.03 0.06 0.00 -0.00 0.01 4 6 -0.02 0.04 0.01 -0.05 0.01 -0.09 -0.00 0.00 -0.01 5 6 -0.01 0.00 0.00 -0.00 -0.02 0.02 0.00 -0.01 0.01 6 6 -0.01 -0.04 0.02 0.05 0.01 0.10 0.01 0.00 0.01 7 1 -0.02 -0.09 -0.09 0.07 -0.10 -0.20 0.00 -0.01 -0.02 8 1 -0.11 0.04 0.02 0.04 0.35 0.06 0.01 0.05 0.01 9 8 0.00 -0.00 0.00 -0.00 -0.01 -0.02 -0.00 -0.00 -0.01 10 1 -0.00 0.00 0.00 -0.01 -0.03 0.06 -0.00 -0.00 0.00 11 1 -0.02 -0.00 -0.01 -0.01 -0.10 0.00 -0.00 -0.03 0.00 12 1 -0.12 -0.01 0.02 0.00 0.32 -0.07 -0.00 0.04 -0.01 13 1 -0.04 0.08 -0.06 -0.09 -0.08 0.21 -0.01 -0.00 0.02 14 1 -0.07 0.02 -0.00 0.08 0.33 0.04 -0.00 0.03 0.01 15 1 -0.02 -0.13 -0.11 -0.05 -0.18 -0.23 -0.00 -0.02 -0.02 16 1 0.02 0.02 -0.01 -0.01 0.37 0.00 -0.00 0.03 0.00 17 6 -0.01 0.01 0.14 0.00 0.01 -0.00 0.00 -0.00 0.00 18 6 -0.05 0.06 0.06 0.01 0.00 0.01 -0.02 -0.04 -0.07 19 1 -0.05 0.19 -0.22 -0.04 0.04 -0.03 0.18 -0.25 0.24 20 1 0.22 -0.33 0.07 0.01 -0.05 0.01 -0.13 0.36 -0.06 21 1 -0.11 0.18 -0.22 0.01 -0.04 -0.01 0.02 0.10 0.13 22 6 0.04 -0.00 -0.14 -0.00 -0.01 0.00 -0.00 0.07 -0.00 23 1 -0.02 -0.01 -0.34 0.00 0.01 0.02 0.00 -0.16 0.00 24 1 -0.07 -0.02 -0.06 0.01 0.01 0.03 0.00 -0.11 -0.35 25 1 -0.07 0.02 -0.05 0.01 0.01 -0.04 0.00 -0.10 0.36 26 6 -0.05 -0.06 0.06 -0.01 0.00 -0.01 0.02 -0.04 0.07 27 1 0.22 0.31 0.05 -0.03 -0.08 -0.01 0.12 0.36 0.04 28 1 -0.05 -0.19 -0.20 0.03 0.05 0.04 -0.18 -0.26 -0.24 29 1 -0.12 -0.20 -0.22 0.00 -0.02 0.03 -0.02 0.10 -0.13 30 1 -0.08 0.01 -0.00 -0.04 0.35 -0.05 0.01 0.04 -0.01 31 1 -0.03 0.10 -0.08 0.04 -0.19 0.27 -0.01 -0.02 0.03 31 32 33 A A A Frequencies -- 965.6097 1023.9459 1027.1939 Red. masses -- 2.7062 1.5998 1.5439 Frc consts -- 1.4867 0.9883 0.9598 IR Inten -- 36.3376 18.0678 0.0619 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 0.05 -0.06 -0.02 0.00 0.02 -0.05 0.02 2 6 -0.04 0.01 -0.09 0.08 -0.03 0.01 0.01 0.09 0.00 3 6 0.04 0.06 0.05 -0.05 0.05 0.01 -0.06 -0.05 -0.01 4 6 -0.05 -0.10 -0.05 -0.02 -0.06 -0.04 0.03 0.02 -0.02 5 6 -0.03 -0.00 -0.22 0.06 0.01 0.08 0.00 -0.04 0.02 6 6 -0.03 0.11 -0.03 -0.02 0.03 -0.04 -0.01 0.04 -0.01 7 1 0.14 0.28 0.14 -0.14 0.03 0.14 0.07 0.11 0.07 8 1 -0.15 -0.23 0.00 0.21 -0.03 -0.05 0.12 -0.00 -0.01 9 8 0.04 -0.01 0.19 -0.01 0.01 -0.06 -0.00 -0.00 -0.01 10 1 0.02 0.05 0.06 0.00 -0.04 0.06 -0.01 0.03 -0.10 11 1 0.03 -0.01 -0.10 0.06 0.06 0.07 0.01 -0.23 0.03 12 1 -0.17 0.33 -0.02 0.25 0.02 -0.05 0.01 -0.02 -0.02 13 1 0.07 -0.27 0.21 -0.07 -0.09 0.16 -0.07 0.09 -0.03 14 1 -0.02 0.15 0.05 0.16 0.03 0.00 -0.12 -0.07 -0.00 15 1 0.25 0.12 -0.11 -0.13 0.03 0.11 -0.08 -0.06 -0.01 16 1 0.08 0.05 -0.09 0.36 -0.03 -0.01 0.08 0.09 -0.00 17 6 -0.00 0.00 -0.01 -0.02 -0.02 -0.04 -0.01 0.06 -0.01 18 6 -0.02 -0.01 0.01 -0.03 -0.03 -0.00 -0.06 -0.05 0.07 19 1 0.07 -0.04 -0.01 0.12 -0.11 0.04 0.24 -0.13 -0.04 20 1 0.09 -0.05 0.02 0.07 0.02 0.01 0.31 -0.22 0.09 21 1 -0.05 0.10 -0.08 -0.05 0.16 -0.05 -0.14 0.37 -0.22 22 6 0.04 0.00 0.01 0.06 -0.01 0.03 0.02 0.04 0.01 23 1 -0.03 -0.01 -0.23 -0.03 0.01 -0.30 -0.01 -0.04 -0.09 24 1 -0.09 -0.02 0.10 -0.13 -0.02 0.21 -0.04 -0.05 -0.10 25 1 -0.09 0.02 0.13 -0.13 0.04 0.14 -0.04 -0.03 0.22 26 6 -0.02 0.01 0.02 -0.06 0.05 0.03 0.04 -0.03 -0.06 27 1 0.08 0.07 0.02 0.20 0.08 0.05 -0.25 -0.22 -0.07 28 1 0.04 0.01 -0.03 0.22 0.16 0.02 -0.15 -0.05 0.07 29 1 -0.04 -0.07 -0.07 -0.11 -0.32 -0.14 0.10 0.26 0.17 30 1 -0.06 -0.08 0.05 0.11 -0.00 -0.01 0.14 -0.09 0.01 31 1 0.24 -0.16 -0.05 -0.13 -0.00 0.09 -0.02 -0.03 0.04 34 35 36 A A A Frequencies -- 1040.0138 1050.6265 1078.9840 Red. masses -- 2.1738 1.8213 2.0104 Frc consts -- 1.3853 1.1845 1.3790 IR Inten -- 24.2561 0.6525 1.4784 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.09 0.06 -0.09 -0.04 0.01 0.12 -0.04 -0.03 2 6 -0.04 -0.01 0.02 0.13 0.00 -0.03 -0.01 0.09 0.01 3 6 -0.05 -0.08 0.06 -0.10 0.04 0.02 -0.12 -0.06 0.03 4 6 0.12 0.03 -0.05 0.03 -0.08 -0.03 0.11 -0.06 -0.03 5 6 -0.14 -0.01 -0.02 0.02 0.00 -0.03 -0.02 0.13 -0.02 6 6 0.16 -0.01 -0.05 0.02 0.07 -0.03 -0.09 -0.07 0.03 7 1 0.42 0.12 -0.14 0.16 0.19 0.06 0.01 -0.04 -0.06 8 1 0.10 0.07 -0.05 0.13 0.00 -0.03 -0.45 -0.17 0.06 9 8 0.01 -0.02 0.03 0.00 0.00 0.02 0.01 0.02 0.00 10 1 -0.01 0.08 -0.21 0.01 -0.01 0.04 0.03 -0.09 0.29 11 1 -0.09 0.03 0.05 0.03 0.00 -0.01 -0.05 0.18 -0.07 12 1 0.09 -0.05 -0.05 0.16 0.00 -0.04 0.45 -0.21 -0.06 13 1 0.35 -0.08 -0.13 0.17 -0.20 0.07 0.10 -0.07 0.01 14 1 -0.18 0.04 0.06 -0.05 -0.10 0.02 -0.03 0.01 0.02 15 1 -0.19 -0.22 -0.10 -0.25 -0.01 0.13 -0.18 -0.11 0.01 16 1 0.02 0.01 0.02 0.16 0.01 -0.03 -0.02 0.44 0.01 17 6 -0.01 -0.01 -0.03 -0.00 0.00 0.04 -0.00 -0.01 -0.00 18 6 0.00 -0.01 -0.02 0.02 0.04 0.03 0.01 -0.00 -0.01 19 1 0.03 -0.06 0.05 -0.14 0.17 -0.11 -0.01 -0.01 0.02 20 1 -0.04 0.07 -0.02 0.01 -0.14 0.02 -0.03 0.04 -0.01 21 1 0.02 0.00 0.04 0.02 -0.08 -0.02 0.02 -0.02 0.03 22 6 0.05 -0.01 0.02 -0.10 0.00 -0.03 0.01 -0.00 0.00 23 1 -0.01 0.01 -0.21 0.04 0.00 0.44 -0.00 0.01 -0.04 24 1 -0.09 -0.01 0.15 0.17 0.04 -0.24 -0.01 -0.00 0.03 25 1 -0.09 0.03 0.09 0.17 -0.04 -0.22 -0.01 0.01 0.01 26 6 -0.01 0.02 0.00 0.03 -0.04 0.03 -0.01 0.01 0.00 27 1 0.05 -0.00 0.01 -0.01 0.13 0.01 0.03 0.01 0.01 28 1 0.09 0.08 0.03 -0.15 -0.17 -0.10 0.03 0.02 0.00 29 1 -0.02 -0.10 -0.02 0.02 0.10 -0.01 -0.02 -0.04 -0.02 30 1 -0.29 0.02 0.07 -0.05 0.11 0.01 0.01 0.02 -0.02 31 1 -0.21 0.21 -0.09 -0.23 0.01 0.13 0.15 -0.06 -0.02 37 38 39 A A A Frequencies -- 1085.6523 1132.1904 1144.3078 Red. masses -- 1.6304 1.5111 1.4911 Frc consts -- 1.1322 1.1412 1.1504 IR Inten -- 0.9734 0.3670 18.1859 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 0.04 -0.01 -0.02 -0.07 0.03 0.00 0.04 2 6 0.01 0.16 -0.01 0.06 0.02 0.08 -0.05 0.04 -0.06 3 6 -0.02 -0.06 -0.04 -0.02 0.00 -0.06 0.00 -0.04 0.07 4 6 -0.00 0.03 0.02 0.02 -0.02 0.04 0.03 -0.01 -0.09 5 6 0.02 -0.05 0.01 0.00 0.02 -0.10 -0.03 0.06 0.07 6 6 -0.01 0.04 -0.02 -0.01 -0.01 0.08 -0.03 -0.03 -0.01 7 1 0.25 0.22 0.04 0.08 -0.02 -0.11 -0.13 -0.07 0.04 8 1 0.08 -0.04 -0.01 0.16 0.29 0.04 0.25 0.10 -0.04 9 8 -0.01 -0.01 0.00 -0.00 0.01 0.03 0.02 0.01 -0.04 10 1 -0.02 0.06 -0.20 0.03 -0.11 0.37 0.03 -0.12 0.36 11 1 0.03 -0.38 0.03 -0.10 -0.16 -0.27 -0.03 -0.08 0.07 12 1 -0.07 -0.05 0.02 -0.23 0.02 0.05 -0.17 0.29 -0.06 13 1 -0.35 0.26 -0.02 0.18 -0.08 -0.08 0.12 -0.13 0.08 14 1 -0.07 -0.09 -0.04 -0.17 -0.27 -0.04 -0.34 0.00 0.08 15 1 0.10 0.02 -0.03 0.02 0.08 0.09 0.28 0.05 -0.15 16 1 0.02 0.25 -0.01 -0.14 -0.17 0.08 0.10 -0.21 -0.06 17 6 0.00 -0.01 0.00 0.01 0.01 0.03 -0.01 0.01 -0.03 18 6 0.04 0.01 -0.04 -0.02 -0.02 -0.03 0.02 0.01 0.01 19 1 -0.08 0.01 0.06 0.07 -0.10 0.08 -0.06 0.07 -0.04 20 1 -0.15 0.14 -0.05 -0.02 0.12 -0.02 -0.01 -0.06 0.01 21 1 0.09 -0.18 0.12 -0.01 0.08 0.04 0.03 -0.12 0.00 22 6 -0.00 -0.05 0.00 0.02 -0.01 -0.01 -0.01 -0.01 0.01 23 1 0.00 0.09 0.02 -0.00 0.03 -0.10 -0.00 0.04 0.05 24 1 0.01 0.05 0.18 -0.03 0.00 0.06 0.02 0.02 0.04 25 1 0.00 0.04 -0.20 -0.03 0.02 -0.00 0.00 0.01 -0.05 26 6 -0.04 0.00 0.05 -0.03 0.02 -0.02 0.01 -0.01 0.03 27 1 0.16 0.16 0.05 0.00 -0.09 -0.01 0.02 0.10 0.01 28 1 0.07 -0.00 -0.07 0.08 0.10 0.06 -0.06 -0.08 -0.06 29 1 -0.09 -0.18 -0.13 -0.03 -0.13 0.02 0.00 0.05 -0.04 30 1 0.09 -0.09 0.04 0.24 0.07 -0.08 0.28 -0.28 0.02 31 1 -0.08 -0.02 0.05 -0.30 0.08 0.15 -0.13 0.13 -0.07 40 41 42 A A A Frequencies -- 1194.4048 1205.8843 1245.4108 Red. masses -- 1.3502 1.8297 2.0829 Frc consts -- 1.1349 1.5676 1.9035 IR Inten -- 0.4102 7.9585 5.0534 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.03 0.02 -0.01 0.02 0.02 0.04 -0.02 2 6 0.02 0.07 0.00 0.06 -0.01 -0.03 -0.01 -0.09 -0.02 3 6 0.02 -0.02 -0.03 -0.00 0.02 0.05 -0.01 0.03 0.05 4 6 -0.02 0.02 -0.00 0.00 -0.03 -0.06 -0.01 -0.01 0.00 5 6 0.01 -0.03 0.01 0.01 0.02 0.08 -0.00 0.00 0.01 6 6 0.01 0.04 -0.01 -0.03 0.01 -0.04 0.00 -0.02 -0.02 7 1 -0.35 -0.16 0.08 0.14 0.16 0.06 0.20 0.10 -0.04 8 1 0.05 -0.02 -0.00 -0.15 -0.18 -0.02 -0.07 -0.06 -0.01 9 8 -0.00 -0.01 -0.00 0.01 -0.00 -0.03 0.00 0.02 -0.01 10 1 -0.00 0.03 -0.13 -0.00 0.01 -0.04 0.01 -0.07 0.25 11 1 0.06 0.41 0.09 0.11 -0.07 0.26 -0.08 -0.34 -0.13 12 1 -0.15 0.08 0.01 -0.09 0.19 -0.04 0.21 -0.11 -0.02 13 1 0.39 -0.21 -0.06 -0.05 -0.06 0.11 -0.20 0.08 0.06 14 1 -0.15 -0.12 -0.02 -0.23 -0.03 0.06 0.18 0.19 0.03 15 1 -0.25 -0.17 -0.00 0.13 0.06 -0.04 -0.03 0.00 0.01 16 1 -0.10 0.08 0.01 -0.44 -0.03 0.00 -0.05 -0.22 -0.02 17 6 0.02 0.10 0.03 0.09 -0.04 0.16 0.02 0.25 0.02 18 6 0.00 -0.04 -0.03 -0.05 -0.01 -0.06 -0.01 -0.07 -0.02 19 1 0.07 -0.12 0.10 0.08 -0.12 0.10 0.14 -0.19 0.12 20 1 -0.02 0.12 -0.02 -0.04 0.23 -0.04 0.07 0.09 0.00 21 1 0.02 0.05 0.08 -0.03 0.16 0.05 0.01 0.07 0.10 22 6 -0.00 -0.06 -0.01 -0.02 0.02 -0.05 -0.01 -0.09 -0.00 23 1 0.00 0.12 0.00 0.01 -0.04 0.04 -0.00 0.20 0.01 24 1 0.03 0.05 0.16 0.04 -0.00 -0.14 0.06 0.09 0.25 25 1 -0.01 0.04 -0.19 0.06 -0.03 -0.02 -0.03 0.07 -0.29 26 6 -0.02 -0.03 0.00 -0.04 0.03 -0.07 0.00 -0.06 0.01 27 1 -0.00 0.01 -0.00 -0.04 -0.27 -0.04 -0.08 0.03 -0.01 28 1 -0.02 -0.05 -0.04 0.12 0.19 0.14 -0.12 -0.16 -0.09 29 1 -0.03 -0.03 -0.04 -0.01 -0.18 0.10 -0.02 0.02 -0.08 30 1 0.05 -0.06 0.03 -0.20 0.05 0.04 -0.15 0.08 -0.01 31 1 0.25 -0.18 0.01 -0.10 0.07 -0.03 -0.01 0.07 -0.06 43 44 45 A A A Frequencies -- 1251.1909 1255.1143 1272.7380 Red. masses -- 1.3550 2.3242 1.5265 Frc consts -- 1.2498 2.1572 1.4569 IR Inten -- 33.8776 11.1289 8.5365 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.08 -0.02 0.02 0.03 -0.01 -0.00 0.04 2 6 -0.01 0.01 -0.05 -0.08 0.01 0.00 0.00 0.01 -0.10 3 6 0.04 -0.00 -0.02 -0.01 -0.02 0.01 -0.01 -0.01 0.07 4 6 -0.04 0.02 0.04 0.02 0.02 0.01 0.00 0.01 -0.01 5 6 0.00 -0.05 0.02 -0.02 -0.01 -0.04 0.00 0.01 -0.07 6 6 0.00 0.00 -0.07 0.03 -0.01 0.00 -0.00 -0.00 0.04 7 1 -0.00 0.05 0.06 -0.15 -0.13 -0.02 -0.22 -0.16 -0.02 8 1 0.23 -0.03 -0.08 0.19 0.11 -0.02 0.31 0.22 0.00 9 8 0.01 0.04 -0.02 -0.00 0.00 0.02 -0.01 -0.02 0.04 10 1 0.03 -0.16 0.56 0.00 -0.01 0.04 -0.02 0.07 -0.24 11 1 -0.16 -0.24 -0.25 -0.10 0.01 -0.17 -0.07 0.17 -0.21 12 1 -0.04 -0.06 0.03 0.14 -0.10 -0.01 0.40 -0.19 -0.04 13 1 0.14 -0.08 -0.02 -0.08 0.09 -0.04 -0.19 0.13 -0.00 14 1 0.23 0.10 -0.04 0.05 0.07 0.00 0.10 0.19 0.05 15 1 -0.33 -0.20 0.01 0.06 0.01 -0.02 0.02 -0.04 -0.07 16 1 -0.08 0.25 -0.04 -0.02 0.03 0.00 0.03 -0.08 -0.09 17 6 -0.01 -0.05 0.04 0.27 -0.02 -0.08 -0.02 -0.01 0.13 18 6 0.01 0.01 -0.01 -0.09 -0.01 0.03 0.01 -0.00 -0.04 19 1 -0.05 0.03 0.01 0.19 -0.05 -0.11 -0.04 -0.03 0.08 20 1 -0.06 0.04 -0.02 0.22 -0.01 0.05 -0.09 0.12 -0.04 21 1 0.01 0.01 0.01 -0.13 0.26 -0.15 0.03 -0.01 0.08 22 6 0.00 0.02 -0.01 -0.10 0.01 0.01 0.01 0.00 -0.02 23 1 -0.00 -0.06 -0.03 0.01 -0.01 0.35 -0.01 0.00 -0.08 24 1 -0.02 -0.03 -0.06 0.19 0.08 -0.13 0.00 -0.02 -0.06 25 1 0.01 -0.01 0.04 0.20 -0.10 -0.09 -0.00 0.01 -0.04 26 6 0.00 0.01 -0.02 -0.09 0.02 0.03 0.01 0.01 -0.04 27 1 -0.02 -0.05 -0.01 0.23 0.01 0.05 -0.08 -0.12 -0.03 28 1 0.02 0.05 0.05 0.21 0.07 -0.10 -0.04 0.04 0.08 29 1 0.02 0.02 0.05 -0.13 -0.26 -0.13 0.03 -0.01 0.09 30 1 -0.14 -0.10 0.09 0.06 -0.10 0.02 0.32 -0.23 0.01 31 1 0.16 -0.02 -0.10 0.12 -0.05 -0.02 -0.12 0.08 -0.02 46 47 48 A A A Frequencies -- 1306.9007 1336.3595 1341.4716 Red. masses -- 1.2599 1.3155 1.3047 Frc consts -- 1.2679 1.3842 1.3833 IR Inten -- 0.7784 0.3984 2.6910 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.01 0.04 -0.01 0.02 -0.08 0.05 -0.04 2 6 0.06 -0.00 0.05 -0.03 -0.07 -0.01 -0.05 0.04 -0.01 3 6 -0.05 0.00 -0.01 -0.09 -0.04 -0.05 0.00 0.00 -0.01 4 6 0.05 -0.01 -0.02 0.03 0.01 0.04 0.01 -0.01 0.01 5 6 -0.06 0.01 -0.01 -0.02 0.03 -0.01 -0.02 0.00 0.00 6 6 0.05 -0.01 -0.04 -0.01 0.00 0.00 0.02 -0.02 0.02 7 1 -0.28 -0.19 0.01 -0.11 -0.05 0.03 0.24 0.08 -0.08 8 1 0.17 0.02 -0.05 0.11 0.08 -0.01 -0.26 -0.08 0.04 9 8 0.00 0.01 0.00 0.01 -0.01 -0.01 0.01 0.01 -0.02 10 1 0.01 -0.04 0.13 -0.00 0.02 -0.05 0.00 -0.03 0.10 11 1 -0.10 -0.10 -0.09 0.12 -0.03 0.23 0.10 -0.09 0.21 12 1 0.05 -0.01 -0.02 -0.31 0.10 0.06 -0.12 0.02 0.03 13 1 -0.23 0.15 0.01 0.22 -0.06 -0.09 -0.01 -0.00 0.01 14 1 -0.22 -0.16 0.01 0.44 0.11 -0.09 0.10 0.03 -0.02 15 1 0.34 0.23 0.02 0.27 0.19 0.01 -0.13 -0.07 0.02 16 1 0.22 0.05 0.04 0.31 0.42 -0.04 0.55 -0.26 -0.04 17 6 -0.02 0.00 0.04 0.02 0.03 0.05 0.03 -0.02 0.08 18 6 0.00 0.00 -0.01 -0.01 -0.00 -0.01 0.00 -0.00 -0.02 19 1 -0.01 -0.01 0.03 0.04 -0.04 0.04 -0.04 -0.00 0.03 20 1 -0.03 0.02 -0.01 0.02 0.02 -0.01 -0.02 0.07 -0.01 21 1 0.01 -0.03 0.03 0.00 -0.01 0.04 0.01 0.06 0.05 22 6 0.01 0.00 -0.02 -0.01 -0.00 0.00 -0.02 0.00 0.00 23 1 0.01 -0.01 0.00 -0.02 -0.01 -0.05 -0.03 0.00 -0.07 24 1 -0.03 -0.01 0.01 0.03 0.00 -0.04 0.07 -0.01 -0.12 25 1 -0.02 0.01 0.00 0.05 0.01 -0.09 0.06 0.00 -0.09 26 6 0.00 -0.00 -0.01 0.00 0.00 -0.01 -0.01 -0.00 -0.02 27 1 -0.02 -0.02 -0.01 -0.03 -0.05 -0.01 0.02 -0.04 -0.01 28 1 -0.01 0.01 0.03 -0.05 -0.01 0.01 0.03 0.05 0.05 29 1 0.01 0.05 0.03 0.01 -0.05 0.03 0.01 0.01 0.06 30 1 -0.33 0.16 0.04 -0.07 -0.01 0.03 0.34 -0.09 -0.08 31 1 0.43 -0.27 -0.00 -0.21 0.14 -0.00 0.32 -0.20 -0.01 49 50 51 A A A Frequencies -- 1366.7639 1376.9185 1382.4660 Red. masses -- 1.4456 1.3524 1.4069 Frc consts -- 1.5911 1.5107 1.5842 IR Inten -- 9.7555 0.0060 0.9357 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.03 -0.07 0.06 0.03 0.05 0.02 -0.00 2 6 -0.05 -0.01 0.02 0.01 -0.12 -0.00 -0.06 -0.03 0.01 3 6 0.01 -0.04 -0.00 0.04 0.05 -0.02 0.03 0.04 -0.02 4 6 -0.09 0.08 -0.02 -0.02 -0.01 -0.01 0.06 -0.04 -0.02 5 6 0.05 -0.08 0.06 -0.01 0.00 -0.01 0.05 -0.02 0.04 6 6 0.03 0.05 -0.01 0.03 -0.01 0.01 -0.11 -0.05 0.00 7 1 0.02 0.05 0.01 0.06 0.01 0.02 0.32 0.21 -0.03 8 1 -0.28 -0.23 0.03 -0.16 0.02 0.02 0.31 0.15 -0.04 9 8 -0.01 0.01 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.01 10 1 0.00 -0.02 0.07 0.01 -0.01 0.03 -0.00 0.03 -0.12 11 1 -0.20 0.10 -0.38 0.03 -0.09 0.06 -0.14 0.42 -0.31 12 1 0.30 -0.09 -0.06 0.10 0.00 -0.01 -0.19 0.22 0.00 13 1 0.29 -0.13 -0.07 -0.11 0.04 0.00 -0.19 0.11 -0.02 14 1 -0.24 -0.05 0.02 -0.32 -0.26 0.02 -0.18 -0.12 0.00 15 1 0.32 0.13 -0.03 0.00 0.04 0.02 -0.18 -0.05 0.06 16 1 0.39 0.06 -0.00 -0.08 0.67 -0.01 0.32 0.14 -0.00 17 6 0.01 -0.00 0.04 -0.00 0.02 -0.01 0.01 0.02 0.03 18 6 -0.01 0.01 -0.01 -0.00 -0.01 0.01 -0.01 -0.00 -0.01 19 1 0.05 -0.04 0.04 0.00 -0.00 -0.01 0.01 -0.02 0.03 20 1 0.04 -0.02 -0.01 -0.01 0.02 0.00 0.04 -0.00 -0.00 21 1 0.01 -0.07 0.05 -0.01 0.03 -0.03 0.01 0.01 0.05 22 6 -0.01 0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.00 -0.01 23 1 -0.01 0.01 -0.01 -0.00 0.06 -0.01 0.00 0.00 0.02 24 1 0.03 0.00 -0.04 0.02 0.01 0.00 0.01 0.01 0.00 25 1 0.02 -0.00 -0.03 -0.03 0.01 -0.00 0.01 -0.01 -0.02 26 6 -0.00 0.01 -0.01 0.00 -0.01 -0.00 -0.00 -0.01 -0.01 27 1 0.01 -0.03 -0.00 -0.00 0.02 -0.00 0.03 0.01 -0.01 28 1 -0.03 0.00 0.02 -0.01 -0.01 0.00 0.01 0.02 0.03 29 1 0.01 -0.05 0.04 0.01 0.03 0.00 0.01 0.03 0.05 30 1 -0.02 0.07 -0.02 0.42 -0.29 -0.02 -0.20 0.03 0.02 31 1 -0.21 0.08 0.05 0.03 0.02 -0.04 0.04 0.02 -0.00 52 53 54 A A A Frequencies -- 1393.2455 1399.5095 1403.0227 Red. masses -- 1.3636 1.2669 1.4054 Frc consts -- 1.5595 1.4619 1.6300 IR Inten -- 4.3606 9.6689 5.0432 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 0.03 -0.02 -0.00 -0.05 0.03 0.00 2 6 -0.02 0.00 0.02 -0.04 -0.00 0.00 0.07 -0.01 -0.00 3 6 0.04 -0.00 -0.00 0.03 0.02 -0.01 -0.08 -0.05 0.01 4 6 -0.10 0.04 0.02 -0.00 -0.02 0.00 -0.00 0.05 -0.01 5 6 0.01 0.03 -0.06 0.00 0.05 0.01 0.02 -0.08 0.02 6 6 -0.08 -0.05 0.01 0.03 0.02 -0.01 -0.05 -0.02 0.01 7 1 0.15 0.07 -0.05 -0.19 -0.11 0.01 0.30 0.19 -0.01 8 1 0.33 0.17 -0.04 -0.06 -0.06 0.00 0.05 0.06 -0.00 9 8 0.01 -0.00 -0.01 -0.00 -0.01 0.01 0.00 0.01 -0.01 10 1 0.01 0.00 -0.01 -0.01 0.03 -0.10 0.01 -0.03 0.11 11 1 0.29 -0.18 0.42 -0.05 -0.19 -0.07 -0.01 0.34 -0.05 12 1 0.36 -0.18 -0.02 -0.02 0.04 0.01 0.01 -0.02 -0.02 13 1 0.23 -0.15 -0.04 -0.01 -0.01 0.01 0.12 -0.01 -0.04 14 1 -0.19 -0.08 0.02 -0.07 -0.04 0.00 0.21 0.14 -0.01 15 1 0.05 -0.00 -0.02 -0.11 -0.05 0.03 0.37 0.19 -0.05 16 1 0.15 0.01 0.01 0.14 -0.00 -0.01 -0.26 -0.01 0.02 17 6 0.01 -0.00 0.01 0.01 0.01 0.01 -0.01 0.01 -0.02 18 6 -0.01 0.01 -0.01 0.04 -0.07 0.03 0.02 -0.04 0.03 19 1 0.04 -0.03 0.04 -0.25 0.17 -0.21 -0.09 0.09 -0.14 20 1 0.05 -0.05 -0.00 -0.20 0.32 0.01 -0.13 0.17 0.01 21 1 0.01 -0.05 0.06 -0.04 0.34 -0.17 -0.03 0.13 -0.14 22 6 0.00 -0.00 -0.04 -0.00 -0.01 0.01 0.01 -0.00 -0.00 23 1 0.06 0.01 0.17 -0.01 0.03 -0.04 0.01 0.02 0.03 24 1 -0.05 0.06 0.14 0.04 -0.01 -0.04 -0.02 0.01 0.04 25 1 -0.05 -0.06 0.14 0.01 0.01 -0.05 -0.03 -0.00 0.04 26 6 -0.02 -0.03 -0.02 -0.04 -0.06 -0.03 -0.02 -0.05 -0.01 27 1 0.10 0.11 -0.01 0.19 0.28 -0.02 0.10 0.20 -0.01 28 1 0.09 0.07 0.08 0.20 0.16 0.19 0.16 0.10 0.11 29 1 0.02 0.12 0.09 0.04 0.28 0.18 0.02 0.22 0.06 30 1 -0.18 0.04 0.02 -0.12 0.05 0.01 0.19 -0.04 -0.02 31 1 0.09 -0.02 -0.01 -0.19 0.09 0.04 0.22 -0.09 -0.08 55 56 57 A A A Frequencies -- 1404.3457 1425.8642 1432.8021 Red. masses -- 1.2410 1.5614 1.2243 Frc consts -- 1.4421 1.8704 1.4809 IR Inten -- 13.6743 6.2325 7.9039 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 -0.00 -0.04 0.04 0.01 -0.00 0.01 -0.01 2 6 -0.00 0.00 -0.02 0.03 0.01 0.00 -0.02 0.00 0.00 3 6 -0.01 0.00 -0.00 -0.02 -0.01 -0.00 -0.00 -0.01 -0.01 4 6 0.04 -0.02 -0.00 -0.04 -0.02 0.00 -0.01 0.00 0.00 5 6 -0.01 0.00 0.02 0.08 0.15 0.07 0.01 0.01 0.01 6 6 0.04 0.02 -0.00 -0.02 -0.06 -0.02 -0.00 -0.01 0.00 7 1 -0.09 -0.06 0.02 0.10 -0.01 -0.07 0.04 0.01 -0.02 8 1 -0.16 -0.08 0.02 0.06 -0.02 -0.03 -0.00 -0.01 0.00 9 8 -0.00 -0.00 0.00 -0.02 -0.04 0.03 -0.00 -0.00 0.00 10 1 -0.00 0.00 -0.01 -0.04 0.13 -0.44 -0.00 0.01 -0.03 11 1 -0.09 -0.01 -0.12 -0.20 -0.43 -0.41 -0.02 -0.03 -0.04 12 1 -0.15 0.07 0.02 -0.01 0.15 0.01 -0.01 0.03 0.00 13 1 -0.07 0.04 0.02 0.31 -0.19 -0.08 0.05 -0.02 -0.02 14 1 0.13 0.05 -0.01 0.13 -0.02 -0.02 0.01 0.02 -0.01 15 1 -0.07 -0.02 0.01 0.07 0.02 -0.06 0.03 0.02 0.01 16 1 0.01 -0.00 -0.02 -0.10 -0.00 0.01 0.12 0.00 -0.00 17 6 0.00 0.00 0.02 -0.00 -0.00 -0.01 0.00 0.00 0.01 18 6 -0.02 0.04 -0.03 -0.01 0.01 -0.00 0.04 -0.06 0.03 19 1 0.12 -0.11 0.15 0.05 -0.03 0.04 -0.20 0.14 -0.17 20 1 0.14 -0.18 -0.01 0.02 -0.07 -0.00 -0.19 0.26 0.01 21 1 0.03 -0.17 0.15 0.00 -0.06 0.02 -0.03 0.26 -0.16 22 6 0.01 -0.00 -0.10 0.00 0.00 0.01 0.01 -0.00 -0.09 23 1 0.12 0.01 0.39 -0.01 -0.01 -0.04 0.11 0.00 0.33 24 1 -0.11 0.16 0.37 0.00 -0.02 -0.03 -0.11 0.13 0.30 25 1 -0.11 -0.15 0.37 0.01 0.02 -0.03 -0.11 -0.12 0.30 26 6 -0.03 -0.04 -0.03 -0.00 -0.00 0.01 0.04 0.06 0.03 27 1 0.15 0.20 -0.02 -0.01 -0.02 0.00 -0.19 -0.27 0.02 28 1 0.13 0.12 0.15 0.04 0.00 -0.03 -0.21 -0.15 -0.17 29 1 0.03 0.18 0.15 -0.01 0.04 -0.03 -0.03 -0.27 -0.16 30 1 0.13 -0.05 -0.01 0.05 -0.11 -0.00 0.01 -0.03 -0.01 31 1 -0.08 0.03 0.01 0.26 -0.14 0.00 0.04 -0.02 0.02 58 59 60 A A A Frequencies -- 1477.0716 1483.3914 1489.2803 Red. masses -- 1.0852 1.0559 1.0889 Frc consts -- 1.3949 1.3690 1.4229 IR Inten -- 4.0190 2.1025 3.4673 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.01 -0.01 -0.01 0.01 -0.01 -0.02 0.02 2 6 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 6 -0.01 0.00 0.01 0.01 -0.02 -0.01 0.02 -0.04 -0.04 4 6 -0.02 -0.03 0.03 -0.00 -0.01 0.00 0.01 0.01 -0.02 5 6 -0.00 -0.01 -0.00 0.00 0.01 0.00 0.01 0.02 -0.00 6 6 0.03 -0.04 -0.04 0.00 -0.01 -0.00 0.01 -0.04 -0.02 7 1 -0.06 0.15 0.53 -0.01 0.01 0.07 -0.02 0.07 0.27 8 1 -0.29 0.47 -0.04 -0.03 0.06 -0.01 -0.11 0.27 -0.03 9 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 10 1 0.00 -0.01 0.04 0.00 0.00 -0.01 -0.01 0.02 -0.06 11 1 0.00 0.00 0.01 -0.00 -0.02 -0.00 -0.01 -0.05 -0.04 12 1 0.22 0.33 0.02 0.03 0.06 0.00 -0.13 -0.19 -0.01 13 1 0.01 0.12 -0.38 0.01 0.01 -0.06 0.01 -0.09 0.22 14 1 0.06 -0.07 0.01 -0.10 0.16 -0.01 -0.21 0.41 -0.03 15 1 0.01 -0.03 -0.10 -0.01 0.05 0.18 -0.05 0.11 0.45 16 1 0.00 -0.06 -0.00 0.00 0.02 -0.00 0.01 0.01 -0.00 17 6 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 18 6 0.00 0.00 -0.00 -0.02 -0.02 -0.01 -0.00 0.01 0.01 19 1 -0.01 -0.01 0.03 -0.10 0.11 -0.19 0.12 -0.02 -0.05 20 1 -0.03 -0.03 -0.00 0.38 0.17 0.04 -0.06 0.04 0.00 21 1 -0.00 0.02 -0.02 0.06 0.04 0.36 -0.02 -0.11 -0.10 22 6 -0.00 0.00 -0.00 0.00 0.02 0.00 -0.00 -0.02 0.00 23 1 -0.00 -0.00 -0.00 0.00 -0.26 0.01 -0.01 0.23 -0.02 24 1 -0.00 0.00 0.00 -0.15 -0.03 0.08 0.15 0.03 -0.08 25 1 0.00 -0.00 -0.00 0.14 -0.02 -0.09 -0.11 0.00 0.09 26 6 -0.00 0.00 0.00 0.02 -0.02 0.02 0.00 0.01 -0.01 27 1 0.03 -0.03 0.01 -0.37 0.16 -0.04 0.09 0.02 0.00 28 1 0.01 -0.01 -0.03 0.11 0.11 0.18 -0.12 -0.03 0.03 29 1 0.00 0.01 0.02 -0.06 0.03 -0.35 0.02 -0.10 0.13 30 1 -0.08 -0.08 -0.00 0.09 0.14 0.01 0.07 0.18 0.01 31 1 -0.02 -0.03 0.11 0.01 0.04 -0.16 0.05 0.03 -0.20 61 62 63 A A A Frequencies -- 1489.5789 1490.0721 1493.9578 Red. masses -- 1.0860 1.0443 1.0501 Frc consts -- 1.4197 1.3662 1.3808 IR Inten -- 5.4250 1.3950 0.2359 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.02 0.00 -0.00 0.00 0.01 0.01 -0.01 2 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 3 6 -0.01 0.01 0.01 0.00 -0.00 -0.00 -0.01 0.02 0.01 4 6 0.01 0.05 -0.03 -0.00 -0.01 0.00 0.00 0.00 0.00 5 6 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 6 6 0.01 -0.02 -0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 7 1 -0.01 0.08 0.25 0.00 -0.01 -0.04 0.00 0.00 -0.00 8 1 -0.12 0.23 -0.02 0.03 -0.04 0.00 0.00 -0.00 -0.00 9 8 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 10 1 -0.01 0.02 -0.03 0.00 -0.00 0.01 -0.00 0.00 0.00 11 1 -0.01 0.01 -0.05 0.00 0.00 0.01 -0.00 -0.00 -0.00 12 1 -0.22 -0.43 -0.04 0.04 0.06 0.00 -0.01 -0.01 0.00 13 1 0.00 -0.14 0.46 0.00 0.02 -0.07 -0.00 -0.00 0.02 14 1 0.03 -0.12 0.01 -0.03 0.02 0.00 0.10 -0.16 0.01 15 1 0.03 -0.01 -0.12 0.00 0.01 0.04 -0.02 -0.06 -0.18 16 1 0.02 0.00 -0.00 -0.01 -0.00 0.01 0.00 -0.02 0.00 17 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 18 6 0.00 -0.01 -0.01 0.02 0.02 0.00 -0.03 -0.00 0.03 19 1 -0.09 0.01 0.05 -0.01 -0.08 0.22 0.29 0.03 -0.35 20 1 0.03 -0.04 -0.00 -0.27 -0.19 -0.04 0.11 0.30 0.04 21 1 0.01 0.08 0.07 -0.04 0.05 -0.21 -0.01 -0.30 -0.05 22 6 -0.01 0.01 -0.00 -0.04 -0.00 -0.01 -0.00 -0.01 -0.00 23 1 -0.02 -0.16 -0.04 -0.09 0.01 -0.27 -0.00 0.15 -0.01 24 1 -0.03 0.04 0.09 0.36 0.29 0.15 0.09 0.02 -0.05 25 1 0.16 -0.06 -0.03 0.35 -0.28 0.17 -0.08 0.01 0.06 26 6 0.00 -0.01 0.01 0.02 -0.02 0.00 0.03 -0.00 -0.03 27 1 -0.08 -0.01 -0.00 -0.27 0.19 -0.04 -0.12 0.30 -0.05 28 1 0.08 0.02 -0.01 -0.01 0.09 0.22 -0.29 0.05 0.36 29 1 -0.02 0.07 -0.10 -0.04 -0.06 -0.21 0.01 -0.30 0.06 30 1 -0.16 -0.30 -0.01 -0.01 0.03 0.00 -0.09 -0.14 -0.00 31 1 -0.03 -0.08 0.32 0.01 0.00 -0.02 0.02 -0.06 0.15 64 65 66 A A A Frequencies -- 1502.8102 1509.9533 1513.0935 Red. masses -- 1.0939 1.0497 1.0605 Frc consts -- 1.4555 1.4101 1.4305 IR Inten -- 0.7790 5.4433 3.9264 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 -0.03 0.01 0.00 -0.00 -0.01 -0.01 0.01 2 6 0.02 0.00 -0.01 0.00 0.00 0.00 0.01 -0.00 0.01 3 6 0.01 -0.04 -0.02 -0.01 0.00 0.00 -0.01 0.01 0.01 4 6 -0.00 -0.02 0.01 0.00 0.00 0.00 -0.00 0.01 -0.00 5 6 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 6 6 -0.00 0.02 0.01 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 7 1 0.01 -0.04 -0.15 -0.01 -0.00 -0.01 0.01 0.01 0.02 8 1 0.05 -0.14 0.02 0.01 -0.01 -0.00 0.00 0.02 -0.00 9 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 10 1 0.01 -0.01 0.03 0.00 -0.00 0.01 -0.00 0.00 -0.01 11 1 0.01 0.01 0.04 0.00 0.01 0.00 -0.01 -0.00 -0.01 12 1 0.07 0.15 0.01 -0.01 -0.01 0.00 0.00 -0.02 -0.00 13 1 -0.00 0.05 -0.16 0.01 -0.00 0.01 0.01 -0.01 0.02 14 1 -0.15 0.36 -0.02 0.06 -0.05 -0.00 0.05 -0.11 0.01 15 1 -0.01 0.10 0.37 0.03 -0.01 -0.07 0.04 -0.02 -0.13 16 1 -0.07 -0.00 -0.00 -0.00 0.01 0.00 -0.07 0.00 0.01 17 6 -0.02 0.00 -0.01 -0.00 -0.03 -0.00 -0.02 0.00 -0.03 18 6 -0.01 -0.01 -0.00 -0.01 -0.00 -0.02 -0.00 -0.02 -0.02 19 1 -0.04 0.04 -0.07 -0.19 0.06 0.03 -0.30 0.10 0.01 20 1 0.13 0.05 0.01 0.19 -0.04 0.01 0.29 -0.02 0.02 21 1 0.02 0.01 0.13 0.04 0.14 0.24 0.07 0.22 0.35 22 6 -0.01 0.00 0.00 0.00 -0.04 0.00 -0.02 0.00 0.01 23 1 -0.03 -0.02 -0.08 -0.00 0.58 -0.01 -0.06 -0.01 -0.16 24 1 0.07 0.06 0.04 0.34 0.04 -0.23 0.19 0.15 0.09 25 1 0.09 -0.06 0.03 -0.34 0.04 0.23 0.20 -0.15 0.09 26 6 -0.01 0.01 -0.00 0.00 -0.00 0.02 -0.00 0.02 -0.02 27 1 0.12 -0.05 0.02 -0.18 -0.05 -0.00 0.30 0.03 0.02 28 1 -0.03 -0.04 -0.06 0.18 0.05 -0.04 -0.31 -0.10 0.02 29 1 0.02 0.00 0.11 -0.04 0.13 -0.23 0.07 -0.21 0.37 30 1 -0.19 -0.45 -0.02 -0.06 -0.04 0.00 0.06 0.13 0.01 31 1 -0.02 -0.12 0.47 -0.03 -0.00 0.06 0.05 0.02 -0.15 67 68 69 A A A Frequencies -- 1523.1653 2953.1900 2973.8230 Red. masses -- 1.0572 1.0815 1.0814 Frc consts -- 1.4451 5.5571 5.6348 IR Inten -- 19.1410 25.6121 39.9794 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 2 6 -0.00 0.00 0.00 -0.00 -0.00 -0.08 -0.00 -0.00 -0.00 3 6 0.00 -0.01 -0.01 0.00 -0.00 0.01 0.00 -0.00 0.00 4 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.01 5 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.07 0.00 0.04 6 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 7 1 0.01 0.00 -0.01 0.00 -0.01 0.00 -0.04 0.06 -0.03 8 1 0.00 -0.01 0.00 -0.01 -0.00 -0.02 0.01 0.00 0.13 9 8 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 10 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 11 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.81 -0.01 -0.47 12 1 0.00 0.01 0.00 -0.01 0.00 -0.03 0.01 -0.00 0.20 13 1 0.01 -0.00 -0.01 0.01 0.01 0.01 -0.11 -0.17 -0.07 14 1 -0.02 0.08 -0.01 -0.00 -0.00 -0.08 0.00 -0.00 -0.01 15 1 0.02 0.03 0.07 -0.01 0.02 -0.01 -0.01 0.01 -0.00 16 1 -0.03 0.00 0.00 0.05 0.01 0.99 0.00 0.00 0.01 17 6 0.04 -0.00 -0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 18 6 0.02 0.00 -0.02 0.00 -0.00 0.00 -0.00 0.00 0.00 19 1 -0.25 -0.04 0.33 0.00 0.00 0.00 -0.00 -0.00 -0.00 20 1 -0.10 -0.30 -0.03 0.01 -0.00 -0.04 0.00 -0.00 -0.00 21 1 0.00 0.29 0.01 -0.01 -0.00 0.01 0.00 0.00 -0.00 22 6 0.02 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 23 1 0.06 0.00 0.19 -0.02 -0.00 0.00 0.00 0.00 -0.00 24 1 -0.22 -0.19 -0.12 0.01 -0.01 0.00 0.00 -0.00 0.00 25 1 -0.22 0.19 -0.13 0.01 0.01 0.00 0.00 0.00 0.00 26 6 0.02 -0.01 -0.02 0.00 0.00 0.00 -0.00 -0.00 0.00 27 1 -0.10 0.30 -0.04 0.01 -0.00 -0.03 0.00 -0.00 -0.00 28 1 -0.25 0.05 0.33 0.00 -0.00 0.00 -0.00 0.00 -0.00 29 1 0.00 -0.29 0.02 -0.01 0.00 0.01 0.00 -0.00 -0.00 30 1 -0.03 -0.09 -0.00 -0.00 0.00 -0.08 -0.00 0.00 -0.01 31 1 0.02 -0.03 0.08 -0.01 -0.02 -0.01 -0.00 -0.00 -0.00 70 71 72 A A A Frequencies -- 3000.4515 3015.0887 3017.8328 Red. masses -- 1.0622 1.0368 1.0712 Frc consts -- 5.6340 5.5530 5.7478 IR Inten -- 63.4576 18.9140 47.4894 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 2 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 3 6 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 4 6 0.03 0.05 -0.03 -0.00 -0.00 0.00 0.02 0.02 0.02 5 6 0.02 -0.00 -0.01 -0.00 0.00 0.00 0.01 0.00 -0.01 6 6 -0.00 0.01 0.02 -0.00 0.00 0.00 0.01 -0.03 -0.06 7 1 0.06 -0.09 0.04 0.00 -0.01 0.00 -0.17 0.27 -0.13 8 1 -0.02 -0.02 -0.25 -0.00 -0.00 -0.01 0.06 0.05 0.80 9 8 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 10 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 11 1 -0.20 0.01 0.12 0.01 -0.00 -0.00 -0.17 -0.00 0.09 12 1 0.05 -0.02 0.60 -0.00 0.00 -0.02 -0.00 0.01 -0.12 13 1 -0.35 -0.57 -0.23 0.01 0.01 0.00 -0.18 -0.30 -0.11 14 1 0.00 -0.00 0.01 0.00 0.00 0.03 0.01 0.00 0.15 15 1 -0.04 0.08 -0.03 -0.02 0.04 -0.02 -0.04 0.08 -0.03 16 1 0.00 0.00 0.02 -0.00 0.00 0.00 0.00 -0.00 0.02 17 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 18 6 0.00 0.00 0.00 -0.02 0.02 -0.02 0.00 0.00 0.00 19 1 -0.01 -0.01 -0.01 -0.12 -0.26 -0.13 -0.00 -0.01 -0.00 20 1 -0.00 0.00 0.00 -0.05 -0.01 0.50 0.00 0.00 0.00 21 1 0.00 0.00 -0.00 0.40 0.03 -0.10 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 23 1 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 24 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 25 1 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.01 -0.00 26 6 0.00 0.00 0.00 0.02 0.02 0.02 0.00 -0.00 0.00 27 1 0.00 -0.00 -0.01 0.05 -0.03 -0.47 0.00 -0.00 -0.01 28 1 0.00 -0.01 0.00 0.11 -0.24 0.13 -0.00 0.01 -0.00 29 1 -0.01 0.00 0.00 -0.38 0.03 0.09 -0.00 -0.00 0.00 30 1 0.00 -0.00 0.03 -0.00 -0.00 -0.02 -0.01 0.00 -0.11 31 1 0.00 0.01 0.00 0.02 0.04 0.02 -0.03 -0.06 -0.02 73 74 75 A A A Frequencies -- 3018.8033 3024.0918 3026.8225 Red. masses -- 1.0366 1.0766 1.0472 Frc consts -- 5.5658 5.8011 5.6527 IR Inten -- 41.6392 17.2263 12.2241 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 0.01 -0.01 2 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 3 6 0.00 -0.00 0.01 -0.00 0.01 0.03 0.00 -0.00 0.01 4 6 -0.00 -0.00 -0.00 -0.02 -0.02 -0.06 -0.01 -0.01 -0.03 5 6 0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.00 -0.00 -0.00 6 6 0.00 -0.00 -0.00 0.00 -0.01 -0.02 0.00 -0.01 -0.01 7 1 -0.00 0.00 -0.00 -0.07 0.11 -0.05 -0.05 0.07 -0.03 8 1 0.00 0.00 0.01 0.02 0.02 0.29 0.01 0.01 0.12 9 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 10 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 11 1 -0.01 0.00 0.00 -0.08 0.00 0.05 -0.04 0.00 0.02 12 1 0.00 -0.00 0.03 0.04 -0.04 0.58 0.02 -0.02 0.29 13 1 0.01 0.02 0.01 0.18 0.30 0.10 0.10 0.17 0.06 14 1 -0.00 -0.00 -0.06 -0.04 -0.01 -0.45 -0.01 -0.00 -0.10 15 1 -0.01 0.02 -0.01 0.09 -0.15 0.07 0.00 0.00 0.00 16 1 -0.00 0.00 0.02 0.00 0.00 -0.04 0.00 0.00 0.05 17 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 18 6 -0.02 0.02 -0.02 0.00 -0.01 0.00 -0.01 0.01 -0.01 19 1 -0.10 -0.21 -0.10 0.03 0.07 0.03 -0.05 -0.12 -0.06 20 1 -0.04 -0.01 0.39 0.01 0.00 -0.11 -0.02 -0.01 0.24 21 1 0.32 0.02 -0.08 -0.08 -0.01 0.02 0.18 0.01 -0.04 22 6 0.01 -0.00 -0.03 0.00 -0.00 -0.01 -0.01 -0.00 0.04 23 1 -0.36 -0.00 0.09 -0.19 -0.00 0.05 0.51 -0.00 -0.13 24 1 0.12 -0.22 0.11 0.07 -0.12 0.06 -0.18 0.32 -0.16 25 1 0.12 0.23 0.10 0.08 0.15 0.07 -0.17 -0.32 -0.14 26 6 -0.02 -0.02 -0.02 0.01 0.01 0.01 -0.01 -0.01 -0.01 27 1 -0.05 0.02 0.42 0.02 -0.01 -0.15 -0.02 0.02 0.23 28 1 -0.10 0.22 -0.11 0.03 -0.07 0.04 -0.05 0.12 -0.06 29 1 0.34 -0.03 -0.08 -0.12 0.01 0.03 0.17 -0.01 -0.04 30 1 -0.00 0.00 -0.03 -0.00 0.00 -0.05 0.01 -0.00 0.11 31 1 -0.02 -0.03 -0.01 -0.01 -0.01 -0.00 -0.06 -0.10 -0.04 76 77 78 A A A Frequencies -- 3037.0572 3041.2084 3062.8639 Red. masses -- 1.0658 1.0673 1.0946 Frc consts -- 5.7921 5.8163 6.0502 IR Inten -- 27.0545 40.3360 31.7676 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.04 0.01 0.02 -0.02 -0.01 -0.02 0.00 2 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 3 6 -0.01 0.02 0.02 0.01 -0.03 -0.04 -0.00 0.00 0.00 4 6 0.01 0.01 0.02 -0.01 -0.02 -0.03 0.00 0.00 0.00 5 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 6 6 0.01 -0.01 0.01 0.01 -0.01 0.01 0.04 -0.06 0.05 7 1 -0.09 0.14 -0.06 -0.10 0.16 -0.07 -0.44 0.69 -0.28 8 1 -0.00 -0.01 -0.06 -0.00 -0.01 -0.04 -0.02 -0.03 -0.35 9 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 10 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 11 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.00 0.01 12 1 -0.01 0.01 -0.23 0.01 -0.02 0.25 -0.00 0.00 -0.03 13 1 -0.11 -0.18 -0.06 0.14 0.22 0.08 -0.01 -0.02 -0.01 14 1 -0.03 -0.01 -0.37 0.04 0.02 0.56 -0.00 -0.00 -0.03 15 1 0.13 -0.22 0.09 -0.21 0.35 -0.14 0.02 -0.03 0.01 16 1 -0.00 -0.00 0.01 0.00 0.00 0.05 -0.00 0.00 -0.00 17 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 18 6 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 0.00 -0.00 19 1 0.01 0.02 0.01 -0.01 -0.02 -0.01 0.00 0.00 -0.00 20 1 -0.00 -0.00 0.02 0.01 0.00 -0.10 -0.00 -0.00 0.03 21 1 0.03 0.00 -0.01 -0.03 0.00 0.01 -0.02 -0.00 0.00 22 6 0.00 -0.01 -0.00 0.01 0.00 -0.01 -0.00 0.00 0.00 23 1 -0.04 -0.00 0.01 -0.16 0.00 0.04 0.01 0.00 -0.00 24 1 -0.01 0.03 -0.01 0.03 -0.05 0.03 0.00 -0.00 0.00 25 1 0.03 0.06 0.03 0.02 0.04 0.02 -0.01 -0.01 -0.00 26 6 0.00 -0.00 0.01 0.00 -0.00 0.01 -0.00 0.00 -0.01 27 1 0.01 -0.00 -0.07 0.01 -0.01 -0.09 -0.01 0.00 0.06 28 1 -0.01 0.02 -0.01 -0.00 0.01 -0.00 0.02 -0.05 0.02 29 1 -0.05 0.00 0.01 -0.02 -0.00 0.01 0.02 0.00 -0.01 30 1 0.05 -0.01 0.64 0.03 -0.01 0.39 -0.01 -0.00 -0.10 31 1 -0.22 -0.38 -0.14 -0.15 -0.26 -0.10 0.15 0.26 0.09 79 80 81 A A A Frequencies -- 3069.1580 3071.6803 3073.6210 Red. masses -- 1.1016 1.1019 1.1020 Frc consts -- 6.1137 6.1258 6.1341 IR Inten -- 0.2566 14.4806 8.5463 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.00 -0.01 -0.01 -0.02 -0.03 -0.04 2 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 6 -0.00 0.01 -0.01 0.03 -0.05 0.05 0.01 -0.01 0.01 4 6 -0.00 0.00 -0.00 0.00 -0.00 0.01 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 -0.01 7 1 -0.01 0.01 -0.01 0.01 -0.02 0.01 0.03 -0.05 0.02 8 1 -0.00 -0.00 -0.02 0.00 0.00 0.02 0.01 0.01 0.12 9 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 11 1 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 12 1 0.00 -0.00 0.02 -0.01 0.01 -0.12 -0.00 0.00 -0.02 13 1 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 14 1 0.00 0.00 0.07 -0.03 -0.02 -0.42 -0.01 -0.01 -0.12 15 1 0.05 -0.09 0.03 -0.33 0.56 -0.20 -0.06 0.11 -0.04 16 1 0.00 -0.00 0.00 -0.00 -0.00 -0.04 0.00 -0.00 0.02 17 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 18 6 -0.05 -0.01 0.04 0.02 0.02 0.01 -0.03 0.00 0.03 19 1 -0.00 0.02 0.02 -0.09 -0.22 -0.10 -0.03 -0.06 -0.02 20 1 0.03 0.01 -0.42 0.02 0.01 -0.11 0.02 0.01 -0.30 21 1 0.54 0.03 -0.11 -0.14 -0.00 0.04 0.31 0.02 -0.06 22 6 0.00 0.00 0.00 -0.03 -0.01 -0.01 0.04 -0.01 0.01 23 1 -0.01 0.00 0.00 0.26 -0.00 -0.07 -0.34 -0.00 0.09 24 1 0.01 -0.02 0.01 0.03 -0.07 0.03 -0.13 0.25 -0.13 25 1 -0.01 -0.03 -0.01 0.11 0.22 0.10 -0.07 -0.15 -0.07 26 6 0.05 -0.01 -0.04 0.01 0.00 -0.02 -0.03 0.02 0.01 27 1 -0.04 0.03 0.43 -0.01 0.01 0.17 0.00 -0.00 -0.11 28 1 0.01 0.01 -0.02 0.03 -0.05 0.02 0.06 -0.16 0.08 29 1 -0.53 0.04 0.11 -0.17 0.01 0.03 0.32 -0.02 -0.07 30 1 -0.00 0.00 -0.05 0.01 -0.00 0.09 0.02 -0.01 0.34 31 1 -0.03 -0.05 -0.02 0.05 0.09 0.03 0.23 0.39 0.13 82 83 84 A A A Frequencies -- 3076.8509 3081.8667 3092.4109 Red. masses -- 1.1010 1.1001 1.1003 Frc consts -- 6.1409 6.1561 6.1996 IR Inten -- 93.6104 76.4203 9.3191 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.04 -0.01 -0.02 -0.03 -0.01 -0.01 -0.02 2 6 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 3 6 -0.01 0.01 -0.01 -0.01 0.02 -0.03 0.01 -0.02 0.02 4 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 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 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.00 7 1 0.04 -0.07 0.03 0.02 -0.04 0.01 0.01 -0.01 0.00 8 1 0.01 0.01 0.12 0.00 0.01 0.10 0.00 0.00 0.03 9 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 10 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 11 1 -0.00 -0.00 0.00 -0.01 0.00 0.01 -0.00 0.00 0.00 12 1 0.00 -0.00 0.04 0.00 -0.00 0.06 -0.00 0.00 -0.03 13 1 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 14 1 0.01 0.01 0.13 0.02 0.01 0.24 -0.01 -0.01 -0.14 15 1 0.06 -0.10 0.04 0.13 -0.23 0.08 -0.13 0.22 -0.08 16 1 0.00 -0.00 0.07 0.01 0.00 0.06 -0.00 -0.00 0.00 17 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 18 6 0.03 -0.00 -0.04 -0.01 -0.00 0.01 -0.03 -0.04 -0.03 19 1 0.04 0.07 0.02 0.00 0.01 0.01 0.22 0.51 0.23 20 1 -0.03 -0.01 0.37 0.01 0.00 -0.08 -0.03 -0.02 0.19 21 1 -0.38 -0.02 0.08 0.15 0.01 -0.03 0.19 0.00 -0.05 22 6 0.02 -0.00 0.00 -0.07 -0.01 -0.01 -0.01 0.05 -0.00 23 1 -0.17 -0.00 0.05 0.51 -0.00 -0.14 0.05 0.01 -0.01 24 1 -0.05 0.09 -0.05 0.12 -0.25 0.12 0.20 -0.36 0.18 25 1 -0.01 -0.04 -0.02 0.18 0.37 0.17 -0.16 -0.29 -0.14 26 6 0.03 0.01 -0.05 -0.02 0.01 0.00 0.01 -0.02 0.02 27 1 -0.04 0.03 0.43 0.00 -0.00 -0.05 0.01 -0.01 -0.09 28 1 0.07 -0.16 0.07 0.03 -0.07 0.04 -0.09 0.21 -0.11 29 1 -0.36 0.03 0.07 0.16 -0.01 -0.03 -0.06 0.00 0.02 30 1 0.02 -0.01 0.33 0.02 -0.01 0.31 0.01 -0.01 0.15 31 1 0.16 0.28 0.10 0.16 0.27 0.09 0.08 0.14 0.05 85 86 87 A A A Frequencies -- 3094.5337 3095.7816 3824.4151 Red. masses -- 1.0991 1.0980 1.0663 Frc consts -- 6.2011 6.2002 9.1890 IR Inten -- 36.5887 50.4257 21.6323 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.01 -0.02 -0.01 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 0.01 -0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 4 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 5 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 6 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 7 1 -0.00 0.01 -0.00 -0.01 0.01 -0.00 0.00 0.00 0.00 8 1 -0.00 -0.00 -0.03 0.00 0.00 0.01 -0.00 -0.00 0.00 9 8 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.03 -0.05 -0.02 10 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.51 0.82 0.26 11 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.00 0.00 -0.01 0.00 -0.00 0.01 0.00 -0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 14 1 0.00 -0.00 -0.01 0.00 0.00 0.04 -0.00 0.00 -0.00 15 1 -0.08 0.14 -0.05 0.01 -0.01 0.00 0.00 -0.00 0.00 16 1 -0.00 0.00 -0.01 0.00 -0.00 0.01 -0.00 0.00 0.00 17 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 18 6 -0.03 -0.04 -0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 19 1 0.22 0.51 0.23 -0.01 -0.03 -0.01 -0.00 0.00 0.00 20 1 -0.03 -0.02 0.18 0.00 0.00 -0.00 -0.00 -0.00 -0.00 21 1 0.19 0.00 -0.05 -0.03 0.00 0.01 0.00 0.00 -0.00 22 6 -0.00 -0.06 0.00 0.01 -0.04 0.00 -0.00 -0.00 -0.00 23 1 0.02 -0.01 -0.01 -0.05 -0.01 0.01 0.00 0.00 -0.00 24 1 -0.20 0.36 -0.19 -0.15 0.27 -0.14 -0.00 -0.00 0.00 25 1 0.21 0.38 0.19 0.12 0.21 0.10 -0.00 0.00 0.00 26 6 -0.01 0.02 -0.01 0.04 -0.05 0.04 0.00 -0.00 -0.00 27 1 -0.01 0.01 0.06 0.03 -0.03 -0.23 -0.00 -0.00 0.00 28 1 0.08 -0.19 0.09 -0.28 0.66 -0.32 -0.00 0.00 -0.00 29 1 0.08 -0.00 -0.02 -0.24 0.01 0.07 0.00 0.00 -0.00 30 1 -0.01 0.00 -0.12 0.00 -0.00 0.06 0.00 -0.00 0.00 31 1 -0.06 -0.10 -0.03 0.12 0.20 0.07 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 8 and mass 15.99491 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 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 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 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Molecular mass: 156.15142 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 914.307048 2723.416739 2924.739367 X 0.999944 0.004436 -0.009634 Y -0.004293 0.999881 0.014823 Z 0.009699 -0.014781 0.999844 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09473 0.03180 0.02961 Rotational constants (GHZ): 1.97389 0.66268 0.61706 Zero-point vibrational energy 750379.3 (Joules/Mol) 179.34495 (Kcal/Mol) Warning -- explicit consideration of 19 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 58.68 115.20 257.89 277.48 286.75 (Kelvin) 356.81 374.61 378.15 393.38 404.50 484.12 499.24 551.64 570.84 580.34 638.32 686.39 708.92 760.92 971.93 1094.15 1126.52 1187.03 1190.50 1301.54 1315.39 1338.94 1342.44 1360.31 1381.32 1389.30 1473.23 1477.90 1496.35 1511.62 1552.42 1562.01 1628.97 1646.40 1718.48 1735.00 1791.87 1800.18 1805.83 1831.19 1880.34 1922.72 1930.08 1966.47 1981.08 1989.06 2004.57 2013.58 2018.64 2020.54 2051.50 2061.48 2125.18 2134.27 2142.74 2143.17 2143.88 2149.47 2162.21 2172.49 2177.00 2191.50 4248.98 4278.67 4316.98 4338.04 4341.99 4343.38 4350.99 4354.92 4369.65 4375.62 4406.78 4415.83 4419.46 4422.26 4426.90 4434.12 4449.29 4452.34 4454.14 5502.48 Zero-point correction= 0.285804 (Hartree/Particle) Thermal correction to Energy= 0.298180 Thermal correction to Enthalpy= 0.299124 Thermal correction to Gibbs Free Energy= 0.248445 Sum of electronic and zero-point Energies= -468.202640 Sum of electronic and thermal Energies= -468.190264 Sum of electronic and thermal Enthalpies= -468.189320 Sum of electronic and thermal Free Energies= -468.239999 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 187.111 49.235 106.664 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.046 Rotational 0.889 2.981 30.366 Vibrational 185.333 43.273 35.251 Vibration 1 0.594 1.981 5.221 Vibration 2 0.600 1.963 3.889 Vibration 3 0.629 1.868 2.336 Vibration 4 0.635 1.850 2.200 Vibration 5 0.637 1.841 2.140 Vibration 6 0.662 1.766 1.745 Vibration 7 0.668 1.745 1.659 Vibration 8 0.670 1.741 1.643 Vibration 9 0.676 1.722 1.575 Vibration 10 0.681 1.709 1.527 Vibration 11 0.717 1.603 1.229 Vibration 12 0.725 1.581 1.180 Vibration 13 0.753 1.506 1.026 Vibration 14 0.763 1.477 0.975 Vibration 15 0.769 1.463 0.950 Vibration 16 0.803 1.375 0.815 Vibration 17 0.834 1.301 0.718 Vibration 18 0.848 1.266 0.677 Vibration 19 0.884 1.186 0.590 Q Log10(Q) Ln(Q) Total Bot 0.528853-114 -114.276665 -263.131746 Total V=0 0.152794D+18 17.184105 39.567865 Vib (Bot) 0.713789-128 -128.146430 -295.068060 Vib (Bot) 1 0.507287D+01 0.705254 1.623907 Vib (Bot) 2 0.257212D+01 0.410292 0.944731 Vib (Bot) 3 0.112083D+01 0.049539 0.114068 Vib (Bot) 4 0.103669D+01 0.015649 0.036033 Vib (Bot) 5 0.100075D+01 0.000327 0.000753 Vib (Bot) 6 0.787735D+00 -0.103620 -0.238594 Vib (Bot) 7 0.745864D+00 -0.127341 -0.293212 Vib (Bot) 8 0.737969D+00 -0.131962 -0.303854 Vib (Bot) 9 0.705610D+00 -0.151436 -0.348693 Vib (Bot) 10 0.683439D+00 -0.165300 -0.380617 Vib (Bot) 11 0.553070D+00 -0.257220 -0.592270 Vib (Bot) 12 0.532756D+00 -0.273471 -0.629691 Vib (Bot) 13 0.470442D+00 -0.327494 -0.754082 Vib (Bot) 14 0.450304D+00 -0.346494 -0.797832 Vib (Bot) 15 0.440798D+00 -0.355760 -0.819168 Vib (Bot) 16 0.388516D+00 -0.410592 -0.945422 Vib (Bot) 17 0.351457D+00 -0.454128 -1.045669 Vib (Bot) 18 0.335711D+00 -0.474035 -1.091506 Vib (Bot) 19 0.302716D+00 -0.518964 -1.194959 Vib (V=0) 0.206225D+04 3.314340 7.631551 Vib (V=0) 1 0.559745D+01 0.747990 1.722311 Vib (V=0) 2 0.312027D+01 0.494192 1.137919 Vib (V=0) 3 0.172730D+01 0.237367 0.546558 Vib (V=0) 4 0.165097D+01 0.217739 0.501362 Vib (V=0) 5 0.161871D+01 0.209168 0.481628 Vib (V=0) 6 0.143302D+01 0.156252 0.359784 Vib (V=0) 7 0.139795D+01 0.145491 0.335006 Vib (V=0) 8 0.139140D+01 0.143453 0.330312 Vib (V=0) 9 0.136480D+01 0.135070 0.311010 Vib (V=0) 10 0.134681D+01 0.129307 0.297740 Vib (V=0) 11 0.124558D+01 0.095371 0.219600 Vib (V=0) 12 0.123064D+01 0.090130 0.207531 Vib (V=0) 13 0.118652D+01 0.074277 0.171028 Vib (V=0) 14 0.117288D+01 0.069255 0.159466 Vib (V=0) 15 0.116656D+01 0.066907 0.154060 Vib (V=0) 16 0.113320D+01 0.054307 0.125047 Vib (V=0) 17 0.111116D+01 0.045778 0.105408 Vib (V=0) 18 0.110225D+01 0.042279 0.097351 Vib (V=0) 19 0.108450D+01 0.035228 0.081117 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.766960D+08 7.884773 18.155360 Rotational 0.966034D+06 5.984992 13.780954 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001790 0.000000533 0.000006472 2 6 0.000000386 -0.000003230 -0.000002208 3 6 -0.000004545 -0.000000859 -0.000001711 4 6 0.000001313 -0.000000164 -0.000012661 5 6 -0.000025299 0.000031348 0.000026439 6 6 0.000009460 -0.000000240 0.000000929 7 1 -0.000001151 0.000003513 0.000000899 8 1 -0.000001993 0.000001585 0.000001914 9 8 0.000017234 -0.000024460 -0.000014925 10 1 -0.000002874 0.000004233 0.000001480 11 1 0.000001013 0.000000069 -0.000001918 12 1 -0.000001979 0.000000749 0.000006017 13 1 -0.000000718 0.000002190 0.000002088 14 1 0.000000190 -0.000000855 0.000001314 15 1 0.000000179 0.000000151 0.000001404 16 1 -0.000000875 0.000000814 0.000001324 17 6 0.000002327 -0.000001829 -0.000001123 18 6 -0.000000758 -0.000000106 -0.000009555 19 1 0.000000785 -0.000003922 0.000001745 20 1 -0.000000708 -0.000002565 0.000001307 21 1 0.000000770 -0.000003725 0.000001435 22 6 -0.000001189 0.000009646 0.000000645 23 1 0.000001614 -0.000003678 -0.000002588 24 1 0.000000768 -0.000002657 -0.000001834 25 1 0.000002555 -0.000002138 -0.000001676 26 6 0.000009165 0.000001003 0.000003651 27 1 -0.000002109 -0.000001904 -0.000000844 28 1 -0.000002132 -0.000002074 -0.000002936 29 1 -0.000001836 -0.000002752 -0.000002659 30 1 0.000000090 0.000001642 -0.000001438 31 1 -0.000001474 -0.000000318 -0.000000987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031348 RMS 0.000006826 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000032812 RMS 0.000002794 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 --- 0.00082 0.00256 0.00307 0.00340 0.00351 Eigenvalues --- 0.00421 0.00492 0.00521 0.01447 0.01770 Eigenvalues --- 0.03511 0.03667 0.03767 0.03806 0.03944 Eigenvalues --- 0.04060 0.04242 0.04454 0.04486 0.04543 Eigenvalues --- 0.04574 0.04610 0.04650 0.04696 0.04721 Eigenvalues --- 0.04863 0.05040 0.05293 0.05310 0.05754 Eigenvalues --- 0.06737 0.06908 0.07146 0.07158 0.07314 Eigenvalues --- 0.07749 0.08205 0.08812 0.11004 0.11685 Eigenvalues --- 0.11741 0.11829 0.12363 0.12764 0.13429 Eigenvalues --- 0.13789 0.14150 0.14327 0.15234 0.15424 Eigenvalues --- 0.16916 0.17315 0.18002 0.18664 0.20394 Eigenvalues --- 0.20708 0.22928 0.24423 0.24746 0.25954 Eigenvalues --- 0.26234 0.26255 0.26936 0.27463 0.28312 Eigenvalues --- 0.30475 0.30739 0.31798 0.31930 0.32408 Eigenvalues --- 0.32713 0.32740 0.32756 0.32813 0.32948 Eigenvalues --- 0.33041 0.33074 0.33273 0.33310 0.33416 Eigenvalues --- 0.33788 0.33863 0.34150 0.34306 0.34358 Eigenvalues --- 0.35043 0.52634 Angle between quadratic step and forces= 75.01 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012975 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91341 -0.00000 0.00000 -0.00002 -0.00002 2.91339 R2 2.89951 0.00000 0.00000 0.00000 0.00000 2.89951 R3 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R4 2.06267 0.00000 0.00000 0.00001 0.00001 2.06268 R5 2.91339 -0.00000 0.00000 -0.00001 -0.00001 2.91338 R6 2.08008 0.00000 0.00000 0.00001 0.00001 2.08009 R7 2.96031 -0.00000 0.00000 -0.00001 -0.00001 2.96030 R8 2.89880 0.00000 0.00000 0.00002 0.00002 2.89881 R9 2.06654 0.00000 0.00000 0.00000 0.00000 2.06654 R10 2.06274 0.00000 0.00000 0.00000 0.00000 2.06274 R11 2.89200 -0.00001 0.00000 -0.00005 -0.00005 2.89195 R12 2.07216 0.00000 0.00000 0.00001 0.00001 2.07217 R13 2.07207 0.00000 0.00000 0.00000 0.00000 2.07207 R14 2.88173 -0.00001 0.00000 -0.00004 -0.00004 2.88169 R15 2.71570 0.00003 0.00000 0.00015 0.00015 2.71585 R16 2.07493 0.00000 0.00000 -0.00001 -0.00001 2.07492 R17 2.06559 0.00000 0.00000 -0.00000 -0.00000 2.06559 R18 2.07074 0.00000 0.00000 0.00001 0.00001 2.07074 R19 1.82060 -0.00000 0.00000 -0.00000 -0.00000 1.82060 R20 2.91358 -0.00000 0.00000 -0.00001 -0.00001 2.91357 R21 2.90975 -0.00000 0.00000 -0.00002 -0.00002 2.90973 R22 2.91345 -0.00000 0.00000 -0.00001 -0.00001 2.91343 R23 2.06203 0.00000 0.00000 0.00001 0.00001 2.06204 R24 2.06773 0.00000 0.00000 0.00000 0.00000 2.06773 R25 2.06586 0.00000 0.00000 0.00001 0.00001 2.06587 R26 2.06659 0.00000 0.00000 0.00001 0.00001 2.06659 R27 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R28 2.06365 0.00000 0.00000 0.00001 0.00001 2.06365 R29 2.06771 0.00000 0.00000 0.00000 0.00000 2.06771 R30 2.06174 0.00000 0.00000 0.00001 0.00001 2.06175 R31 2.06587 0.00000 0.00000 0.00001 0.00001 2.06588 A1 1.95621 -0.00000 0.00000 -0.00000 -0.00000 1.95621 A2 1.91621 0.00000 0.00000 0.00001 0.00001 1.91622 A3 1.93308 0.00000 0.00000 0.00001 0.00001 1.93308 A4 1.89706 -0.00000 0.00000 -0.00001 -0.00001 1.89705 A5 1.89264 -0.00000 0.00000 0.00001 0.00001 1.89265 A6 1.86602 -0.00000 0.00000 -0.00001 -0.00001 1.86601 A7 1.89688 -0.00000 0.00000 0.00001 0.00001 1.89689 A8 1.86577 -0.00000 0.00000 0.00000 0.00000 1.86578 A9 1.99588 0.00000 0.00000 -0.00001 -0.00001 1.99587 A10 1.86477 0.00000 0.00000 -0.00001 -0.00001 1.86476 A11 1.99361 -0.00000 0.00000 0.00000 0.00000 1.99361 A12 1.83710 0.00000 0.00000 0.00000 0.00000 1.83710 A13 1.95362 -0.00000 0.00000 0.00000 0.00000 1.95362 A14 1.91217 -0.00000 0.00000 0.00001 0.00001 1.91218 A15 1.93516 0.00000 0.00000 -0.00001 -0.00001 1.93515 A16 1.89928 0.00000 0.00000 0.00003 0.00003 1.89930 A17 1.89574 -0.00000 0.00000 -0.00003 -0.00003 1.89572 A18 1.86543 -0.00000 0.00000 -0.00001 -0.00001 1.86542 A19 1.96713 0.00000 0.00000 0.00001 0.00001 1.96714 A20 1.91602 -0.00000 0.00000 -0.00004 -0.00004 1.91597 A21 1.92346 -0.00000 0.00000 -0.00000 -0.00000 1.92346 A22 1.88739 0.00000 0.00000 0.00003 0.00003 1.88742 A23 1.91352 0.00000 0.00000 0.00002 0.00002 1.91354 A24 1.85247 -0.00000 0.00000 -0.00002 -0.00002 1.85245 A25 1.93366 0.00000 0.00000 0.00003 0.00003 1.93369 A26 1.95013 -0.00000 0.00000 -0.00004 -0.00004 1.95009 A27 1.90887 0.00000 0.00000 0.00006 0.00006 1.90893 A28 1.86626 0.00000 0.00000 -0.00002 -0.00002 1.86623 A29 1.90439 -0.00000 0.00000 0.00003 0.00003 1.90442 A30 1.89949 -0.00000 0.00000 -0.00006 -0.00006 1.89943 A31 1.96705 0.00000 0.00000 -0.00002 -0.00002 1.96703 A32 1.92530 -0.00000 0.00000 0.00001 0.00001 1.92531 A33 1.91446 -0.00000 0.00000 -0.00001 -0.00001 1.91445 A34 1.90084 0.00000 0.00000 0.00002 0.00002 1.90086 A35 1.88580 -0.00000 0.00000 0.00001 0.00001 1.88580 A36 1.86732 -0.00000 0.00000 -0.00001 -0.00001 1.86731 A37 1.89651 -0.00000 0.00000 -0.00005 -0.00005 1.89646 A38 1.91623 0.00000 0.00000 0.00001 0.00001 1.91624 A39 1.96147 0.00000 0.00000 0.00001 0.00001 1.96147 A40 1.91561 -0.00000 0.00000 -0.00001 -0.00001 1.91560 A41 1.89744 -0.00000 0.00000 -0.00001 -0.00001 1.89743 A42 1.87388 0.00000 0.00000 0.00000 0.00000 1.87388 A43 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A44 1.96059 0.00000 0.00000 0.00001 0.00001 1.96060 A45 1.94103 0.00000 0.00000 0.00002 0.00002 1.94105 A46 1.92459 0.00000 0.00000 0.00001 0.00001 1.92460 A47 1.88451 -0.00000 0.00000 -0.00000 -0.00000 1.88451 A48 1.87160 -0.00000 0.00000 -0.00003 -0.00003 1.87156 A49 1.87819 -0.00000 0.00000 -0.00001 -0.00001 1.87818 A50 1.92143 0.00000 0.00000 0.00001 0.00001 1.92145 A51 1.95301 0.00000 0.00000 0.00002 0.00002 1.95303 A52 1.95326 0.00000 0.00000 0.00002 0.00002 1.95328 A53 1.87475 -0.00000 0.00000 -0.00003 -0.00003 1.87472 A54 1.87388 -0.00000 0.00000 -0.00002 -0.00002 1.87387 A55 1.88399 -0.00000 0.00000 -0.00001 -0.00001 1.88397 A56 1.94114 0.00000 0.00000 0.00002 0.00002 1.94116 A57 1.95994 0.00000 0.00000 0.00001 0.00001 1.95996 A58 1.92438 0.00000 0.00000 0.00002 0.00002 1.92440 A59 1.88451 -0.00000 0.00000 -0.00001 -0.00001 1.88450 A60 1.87833 -0.00000 0.00000 -0.00001 -0.00001 1.87832 A61 1.87225 -0.00000 0.00000 -0.00003 -0.00003 1.87221 D1 -0.97918 -0.00000 0.00000 -0.00001 -0.00001 -0.97918 D2 1.02774 -0.00000 0.00000 -0.00001 -0.00001 1.02773 D3 3.05353 0.00000 0.00000 -0.00001 -0.00001 3.05351 D4 1.13098 -0.00000 0.00000 -0.00002 -0.00002 1.13096 D5 3.13789 -0.00000 0.00000 -0.00002 -0.00002 3.13787 D6 -1.11950 -0.00000 0.00000 -0.00002 -0.00002 -1.11953 D7 -3.09544 -0.00000 0.00000 -0.00002 -0.00002 -3.09547 D8 -1.08853 -0.00000 0.00000 -0.00003 -0.00003 -1.08855 D9 0.93726 -0.00000 0.00000 -0.00003 -0.00003 0.93723 D10 0.97039 -0.00000 0.00000 0.00002 0.00002 0.97041 D11 3.09915 0.00000 0.00000 0.00004 0.00004 3.09919 D12 -1.13144 -0.00000 0.00000 0.00003 0.00003 -1.13141 D13 -1.15079 -0.00000 0.00000 0.00002 0.00002 -1.15078 D14 0.97797 -0.00000 0.00000 0.00003 0.00003 0.97800 D15 3.03056 -0.00000 0.00000 0.00003 0.00003 3.03059 D16 3.10978 -0.00000 0.00000 0.00003 0.00003 3.10981 D17 -1.04465 0.00000 0.00000 0.00005 0.00005 -1.04460 D18 1.00795 -0.00000 0.00000 0.00004 0.00004 1.00799 D19 0.97938 0.00000 0.00000 -0.00004 -0.00004 0.97933 D20 -1.12910 -0.00000 0.00000 -0.00009 -0.00009 -1.12919 D21 3.09929 -0.00000 0.00000 -0.00008 -0.00008 3.09920 D22 -1.02820 0.00000 0.00000 -0.00005 -0.00005 -1.02824 D23 -3.13667 -0.00000 0.00000 -0.00009 -0.00009 -3.13676 D24 1.09172 -0.00000 0.00000 -0.00009 -0.00009 1.09163 D25 -3.05207 0.00000 0.00000 -0.00004 -0.00004 -3.05211 D26 1.12264 -0.00000 0.00000 -0.00008 -0.00008 1.12256 D27 -0.93215 -0.00000 0.00000 -0.00008 -0.00008 -0.93223 D28 -3.06413 -0.00000 0.00000 -0.00016 -0.00016 -3.06429 D29 1.10492 0.00000 0.00000 -0.00016 -0.00016 1.10476 D30 -1.00824 -0.00000 0.00000 -0.00016 -0.00016 -1.00840 D31 1.01811 -0.00000 0.00000 -0.00018 -0.00018 1.01793 D32 -1.09604 0.00000 0.00000 -0.00017 -0.00017 -1.09621 D33 3.07399 0.00000 0.00000 -0.00017 -0.00017 3.07382 D34 -1.02179 -0.00000 0.00000 -0.00016 -0.00016 -1.02195 D35 -3.13593 0.00000 0.00000 -0.00016 -0.00016 -3.13609 D36 1.03409 0.00000 0.00000 -0.00016 -0.00016 1.03393 D37 -0.97109 0.00000 0.00000 0.00007 0.00007 -0.97102 D38 1.13390 0.00000 0.00000 0.00009 0.00009 1.13399 D39 -3.11494 -0.00000 0.00000 0.00004 0.00004 -3.11491 D40 1.14485 0.00000 0.00000 0.00010 0.00010 1.14495 D41 -3.03334 0.00000 0.00000 0.00012 0.00012 -3.03322 D42 -0.99901 -0.00000 0.00000 0.00007 0.00007 -0.99894 D43 -3.11355 -0.00000 0.00000 0.00009 0.00009 -3.11346 D44 -1.00856 0.00000 0.00000 0.00011 0.00011 -1.00844 D45 1.02578 -0.00000 0.00000 0.00006 0.00006 1.02584 D46 0.91263 -0.00000 0.00000 -0.00002 -0.00002 0.91261 D47 -1.16641 -0.00000 0.00000 0.00001 0.00001 -1.16640 D48 3.01252 0.00000 0.00000 0.00008 0.00008 3.01259 D49 -1.20868 0.00000 0.00000 -0.00000 -0.00000 -1.20868 D50 2.99546 0.00000 0.00000 0.00003 0.00003 2.99550 D51 0.89121 0.00000 0.00000 0.00010 0.00010 0.89130 D52 3.06203 -0.00000 0.00000 -0.00000 -0.00000 3.06203 D53 0.98299 -0.00000 0.00000 0.00003 0.00003 0.98302 D54 -1.12127 0.00000 0.00000 0.00010 0.00010 -1.12117 D55 -0.91087 0.00000 0.00000 -0.00001 -0.00001 -0.91088 D56 -3.05338 0.00000 0.00000 -0.00002 -0.00002 -3.05341 D57 1.20733 0.00000 0.00000 -0.00003 -0.00003 1.20730 D58 1.21805 -0.00000 0.00000 -0.00005 -0.00005 1.21800 D59 -0.92446 -0.00000 0.00000 -0.00007 -0.00007 -0.92453 D60 -2.94694 -0.00000 0.00000 -0.00007 -0.00007 -2.94701 D61 -3.01342 -0.00000 0.00000 -0.00012 -0.00012 -3.01355 D62 1.12725 -0.00000 0.00000 -0.00014 -0.00014 1.12712 D63 -0.89522 -0.00000 0.00000 -0.00014 -0.00014 -0.89536 D64 -1.00679 0.00000 0.00000 0.00008 0.00008 -1.00671 D65 -3.12532 -0.00000 0.00000 0.00009 0.00009 -3.12524 D66 1.10293 0.00000 0.00000 0.00009 0.00009 1.10302 D67 -1.17058 -0.00000 0.00000 -0.00014 -0.00014 -1.17072 D68 0.94393 -0.00000 0.00000 -0.00012 -0.00012 0.94381 D69 3.02606 0.00000 0.00000 -0.00011 -0.00011 3.02595 D70 0.98165 -0.00000 0.00000 -0.00013 -0.00013 0.98152 D71 3.09616 0.00000 0.00000 -0.00011 -0.00011 3.09604 D72 -1.10489 0.00000 0.00000 -0.00010 -0.00010 -1.10500 D73 3.03094 -0.00000 0.00000 -0.00013 -0.00013 3.03081 D74 -1.13774 0.00000 0.00000 -0.00011 -0.00011 -1.13785 D75 0.94440 0.00000 0.00000 -0.00010 -0.00010 0.94430 D76 -3.13612 0.00000 0.00000 -0.00016 -0.00016 -3.13628 D77 -1.05267 -0.00000 0.00000 -0.00017 -0.00017 -1.05284 D78 1.06454 0.00000 0.00000 -0.00016 -0.00016 1.06438 D79 1.02219 -0.00000 0.00000 -0.00017 -0.00017 1.02202 D80 3.10565 -0.00000 0.00000 -0.00018 -0.00018 3.10546 D81 -1.06033 0.00000 0.00000 -0.00017 -0.00017 -1.06050 D82 -1.01232 -0.00000 0.00000 -0.00017 -0.00017 -1.01249 D83 1.07113 -0.00000 0.00000 -0.00018 -0.00018 1.07095 D84 -3.09485 -0.00000 0.00000 -0.00017 -0.00017 -3.09502 D85 -0.93996 0.00000 0.00000 -0.00006 -0.00006 -0.94002 D86 1.17418 0.00000 0.00000 -0.00005 -0.00005 1.17413 D87 -3.02220 -0.00000 0.00000 -0.00007 -0.00007 -3.02228 D88 1.14210 0.00000 0.00000 -0.00005 -0.00005 1.14204 D89 -3.02695 0.00000 0.00000 -0.00005 -0.00005 -3.02700 D90 -0.94015 -0.00000 0.00000 -0.00007 -0.00007 -0.94021 D91 -3.09151 -0.00000 0.00000 -0.00006 -0.00006 -3.09158 D92 -0.97737 0.00000 0.00000 -0.00005 -0.00005 -0.97743 D93 1.10943 -0.00000 0.00000 -0.00007 -0.00007 1.10935 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000631 0.001800 YES RMS Displacement 0.000130 0.001200 YES Predicted change in Energy=-4.864179D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5417 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5344 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0931 -DE/DX = 0.0 ! ! R4 R(1,31) 1.0915 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5417 -DE/DX = 0.0 ! ! R6 R(2,16) 1.1007 -DE/DX = 0.0 ! ! R7 R(2,17) 1.5665 -DE/DX = 0.0 ! ! R8 R(3,4) 1.534 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0936 -DE/DX = 0.0 ! ! R10 R(3,15) 1.0916 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5304 -DE/DX = 0.0 ! ! R12 R(4,12) 1.0965 -DE/DX = 0.0 ! ! R13 R(4,13) 1.0965 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5249 -DE/DX = 0.0 ! ! R15 R(5,9) 1.4371 -DE/DX = 0.0 ! ! R16 R(5,11) 1.098 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0931 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0958 -DE/DX = 0.0 ! ! R19 R(9,10) 0.9634 -DE/DX = 0.0 ! ! R20 R(17,18) 1.5418 -DE/DX = 0.0 ! ! R21 R(17,22) 1.5398 -DE/DX = 0.0 ! ! R22 R(17,26) 1.5417 -DE/DX = 0.0 ! ! R23 R(18,19) 1.0912 -DE/DX = 0.0 ! ! R24 R(18,20) 1.0942 -DE/DX = 0.0 ! ! R25 R(18,21) 1.0932 -DE/DX = 0.0 ! ! R26 R(22,23) 1.0936 -DE/DX = 0.0 ! ! R27 R(22,24) 1.0919 -DE/DX = 0.0 ! ! R28 R(22,25) 1.092 -DE/DX = 0.0 ! ! R29 R(26,27) 1.0942 -DE/DX = 0.0 ! ! R30 R(26,28) 1.091 -DE/DX = 0.0 ! ! R31 R(26,29) 1.0932 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.0828 -DE/DX = 0.0 ! ! A2 A(2,1,30) 109.7909 -DE/DX = 0.0 ! ! A3 A(2,1,31) 110.7572 -DE/DX = 0.0 ! ! A4 A(6,1,30) 108.6937 -DE/DX = 0.0 ! ! A5 A(6,1,31) 108.4404 -DE/DX = 0.0 ! ! A6 A(30,1,31) 106.915 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.6832 -DE/DX = 0.0 ! ! A8 A(1,2,16) 106.9009 -DE/DX = 0.0 ! ! A9 A(1,2,17) 114.3554 -DE/DX = 0.0 ! ! A10 A(3,2,16) 106.8434 -DE/DX = 0.0 ! ! A11 A(3,2,17) 114.2256 -DE/DX = 0.0 ! ! A12 A(16,2,17) 105.2578 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.9339 -DE/DX = 0.0 ! ! A14 A(2,3,14) 109.5592 -DE/DX = 0.0 ! ! A15 A(2,3,15) 110.8763 -DE/DX = 0.0 ! ! A16 A(4,3,14) 108.8206 -DE/DX = 0.0 ! ! A17 A(4,3,15) 108.618 -DE/DX = 0.0 ! ! A18 A(14,3,15) 106.8812 -DE/DX = 0.0 ! ! A19 A(3,4,5) 112.7082 -DE/DX = 0.0 ! ! A20 A(3,4,12) 109.7796 -DE/DX = 0.0 ! ! A21 A(3,4,13) 110.2059 -DE/DX = 0.0 ! ! A22 A(5,4,12) 108.1397 -DE/DX = 0.0 ! ! A23 A(5,4,13) 109.6368 -DE/DX = 0.0 ! ! A24 A(12,4,13) 106.1387 -DE/DX = 0.0 ! ! A25 A(4,5,6) 110.7904 -DE/DX = 0.0 ! ! A26 A(4,5,9) 111.7342 -DE/DX = 0.0 ! ! A27 A(4,5,11) 109.3703 -DE/DX = 0.0 ! ! A28 A(6,5,9) 106.9286 -DE/DX = 0.0 ! ! A29 A(6,5,11) 109.1135 -DE/DX = 0.0 ! ! A30 A(9,5,11) 108.8329 -DE/DX = 0.0 ! ! A31 A(1,6,5) 112.7038 -DE/DX = 0.0 ! ! A32 A(1,6,7) 110.3113 -DE/DX = 0.0 ! ! A33 A(1,6,8) 109.6905 -DE/DX = 0.0 ! ! A34 A(5,6,7) 108.9102 -DE/DX = 0.0 ! ! A35 A(5,6,8) 108.0482 -DE/DX = 0.0 ! ! A36 A(7,6,8) 106.9894 -DE/DX = 0.0 ! ! A37 A(5,9,10) 108.6621 -DE/DX = 0.0 ! ! A38 A(2,17,18) 109.7916 -DE/DX = 0.0 ! ! A39 A(2,17,22) 112.3838 -DE/DX = 0.0 ! ! A40 A(2,17,26) 109.7566 -DE/DX = 0.0 ! ! A41 A(18,17,22) 108.7154 -DE/DX = 0.0 ! ! A42 A(18,17,26) 107.3652 -DE/DX = 0.0 ! ! A43 A(22,17,26) 108.6904 -DE/DX = 0.0 ! ! A44 A(17,18,19) 112.3336 -DE/DX = 0.0 ! ! A45 A(17,18,20) 111.2126 -DE/DX = 0.0 ! ! A46 A(17,18,21) 110.2706 -DE/DX = 0.0 ! ! A47 A(19,18,20) 107.9744 -DE/DX = 0.0 ! ! A48 A(19,18,21) 107.2346 -DE/DX = 0.0 ! ! A49 A(20,18,21) 107.6125 -DE/DX = 0.0 ! ! A50 A(17,22,23) 110.09 -DE/DX = 0.0 ! ! A51 A(17,22,24) 111.8992 -DE/DX = 0.0 ! ! A52 A(17,22,25) 111.9136 -DE/DX = 0.0 ! ! A53 A(23,22,24) 107.4152 -DE/DX = 0.0 ! ! A54 A(23,22,25) 107.3656 -DE/DX = 0.0 ! ! A55 A(24,22,25) 107.9444 -DE/DX = 0.0 ! ! A56 A(17,26,27) 111.2191 -DE/DX = 0.0 ! ! A57 A(17,26,28) 112.2964 -DE/DX = 0.0 ! ! A58 A(17,26,29) 110.259 -DE/DX = 0.0 ! ! A59 A(27,26,28) 107.9747 -DE/DX = 0.0 ! ! A60 A(27,26,29) 107.6202 -DE/DX = 0.0 ! ! A61 A(28,26,29) 107.2719 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -56.1027 -DE/DX = 0.0 ! ! D2 D(6,1,2,16) 58.8852 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) 174.9543 -DE/DX = 0.0 ! ! D4 D(30,1,2,3) 64.8001 -DE/DX = 0.0 ! ! D5 D(30,1,2,16) 179.7881 -DE/DX = 0.0 ! ! D6 D(30,1,2,17) -64.1429 -DE/DX = 0.0 ! ! D7 D(31,1,2,3) -177.3559 -DE/DX = 0.0 ! ! D8 D(31,1,2,16) -62.368 -DE/DX = 0.0 ! ! D9 D(31,1,2,17) 53.7011 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 55.5992 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 177.5681 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -64.8267 -DE/DX = 0.0 ! ! D13 D(30,1,6,5) -65.9356 -DE/DX = 0.0 ! ! D14 D(30,1,6,7) 56.0334 -DE/DX = 0.0 ! ! D15 D(30,1,6,8) 173.6385 -DE/DX = 0.0 ! ! D16 D(31,1,6,5) 178.1771 -DE/DX = 0.0 ! ! D17 D(31,1,6,7) -59.854 -DE/DX = 0.0 ! ! D18 D(31,1,6,8) 57.7511 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 56.1141 -DE/DX = 0.0 ! ! D20 D(1,2,3,14) -64.6927 -DE/DX = 0.0 ! ! D21 D(1,2,3,15) 177.5761 -DE/DX = 0.0 ! ! D22 D(16,2,3,4) -58.9112 -DE/DX = 0.0 ! ! D23 D(16,2,3,14) -179.7181 -DE/DX = 0.0 ! ! D24 D(16,2,3,15) 62.5507 -DE/DX = 0.0 ! ! D25 D(17,2,3,4) -174.8705 -DE/DX = 0.0 ! ! D26 D(17,2,3,14) 64.3227 -DE/DX = 0.0 ! ! D27 D(17,2,3,15) -53.4085 -DE/DX = 0.0 ! ! D28 D(1,2,17,18) -175.5615 -DE/DX = 0.0 ! ! D29 D(1,2,17,22) 63.3071 -DE/DX = 0.0 ! ! D30 D(1,2,17,26) -57.7681 -DE/DX = 0.0 ! ! D31 D(3,2,17,18) 58.3332 -DE/DX = 0.0 ! ! D32 D(3,2,17,22) -62.7982 -DE/DX = 0.0 ! ! D33 D(3,2,17,26) 176.1266 -DE/DX = 0.0 ! ! D34 D(16,2,17,18) -58.5443 -DE/DX = 0.0 ! ! D35 D(16,2,17,22) -179.6757 -DE/DX = 0.0 ! ! D36 D(16,2,17,26) 59.2492 -DE/DX = 0.0 ! ! D37 D(2,3,4,5) -55.6393 -DE/DX = 0.0 ! ! D38 D(2,3,4,12) 64.9679 -DE/DX = 0.0 ! ! D39 D(2,3,4,13) -178.4731 -DE/DX = 0.0 ! ! D40 D(14,3,4,5) 65.595 -DE/DX = 0.0 ! ! D41 D(14,3,4,12) -173.7978 -DE/DX = 0.0 ! ! D42 D(14,3,4,13) -57.2388 -DE/DX = 0.0 ! ! D43 D(15,3,4,5) -178.3933 -DE/DX = 0.0 ! ! D44 D(15,3,4,12) -57.7861 -DE/DX = 0.0 ! ! D45 D(15,3,4,13) 58.7729 -DE/DX = 0.0 ! ! D46 D(3,4,5,6) 52.2901 -DE/DX = 0.0 ! ! D47 D(3,4,5,9) -66.8305 -DE/DX = 0.0 ! ! D48 D(3,4,5,11) 172.6045 -DE/DX = 0.0 ! ! D49 D(12,4,5,6) -69.252 -DE/DX = 0.0 ! ! D50 D(12,4,5,9) 171.6274 -DE/DX = 0.0 ! ! D51 D(12,4,5,11) 51.0624 -DE/DX = 0.0 ! ! D52 D(13,4,5,6) 175.4416 -DE/DX = 0.0 ! ! D53 D(13,4,5,9) 56.321 -DE/DX = 0.0 ! ! D54 D(13,4,5,11) -64.244 -DE/DX = 0.0 ! ! D55 D(4,5,6,1) -52.1891 -DE/DX = 0.0 ! ! D56 D(4,5,6,7) -174.9458 -DE/DX = 0.0 ! ! D57 D(4,5,6,8) 69.1749 -DE/DX = 0.0 ! ! D58 D(9,5,6,1) 69.789 -DE/DX = 0.0 ! ! D59 D(9,5,6,7) -52.9678 -DE/DX = 0.0 ! ! D60 D(9,5,6,8) -168.847 -DE/DX = 0.0 ! ! D61 D(11,5,6,1) -172.6563 -DE/DX = 0.0 ! ! D62 D(11,5,6,7) 64.5869 -DE/DX = 0.0 ! ! D63 D(11,5,6,8) -51.2923 -DE/DX = 0.0 ! ! D64 D(4,5,9,10) -57.6849 -DE/DX = 0.0 ! ! D65 D(6,5,9,10) -179.0678 -DE/DX = 0.0 ! ! D66 D(11,5,9,10) 63.1933 -DE/DX = 0.0 ! ! D67 D(2,17,18,19) -67.0693 -DE/DX = 0.0 ! ! D68 D(2,17,18,20) 54.083 -DE/DX = 0.0 ! ! D69 D(2,17,18,21) 173.3805 -DE/DX = 0.0 ! ! D70 D(22,17,18,19) 56.2445 -DE/DX = 0.0 ! ! D71 D(22,17,18,20) 177.3967 -DE/DX = 0.0 ! ! D72 D(22,17,18,21) -63.3057 -DE/DX = 0.0 ! ! D73 D(26,17,18,19) 173.6602 -DE/DX = 0.0 ! ! D74 D(26,17,18,20) -65.1875 -DE/DX = 0.0 ! ! D75 D(26,17,18,21) 54.11 -DE/DX = 0.0 ! ! D76 D(2,17,22,23) -179.6863 -DE/DX = 0.0 ! ! D77 D(2,17,22,24) -60.3133 -DE/DX = 0.0 ! ! D78 D(2,17,22,25) 60.9936 -DE/DX = 0.0 ! ! D79 D(18,17,22,23) 58.5673 -DE/DX = 0.0 ! ! D80 D(18,17,22,24) 177.9404 -DE/DX = 0.0 ! ! D81 D(18,17,22,25) -60.7527 -DE/DX = 0.0 ! ! D82 D(26,17,22,23) -58.0017 -DE/DX = 0.0 ! ! D83 D(26,17,22,24) 61.3714 -DE/DX = 0.0 ! ! D84 D(26,17,22,25) -177.3217 -DE/DX = 0.0 ! ! D85 D(2,17,26,27) -53.8557 -DE/DX = 0.0 ! ! D86 D(2,17,26,28) 67.2755 -DE/DX = 0.0 ! ! D87 D(2,17,26,29) -173.1595 -DE/DX = 0.0 ! ! D88 D(18,17,26,27) 65.4373 -DE/DX = 0.0 ! ! D89 D(18,17,26,28) -173.4315 -DE/DX = 0.0 ! ! D90 D(18,17,26,29) -53.8665 -DE/DX = 0.0 ! ! D91 D(22,17,26,27) -177.1307 -DE/DX = 0.0 ! ! D92 D(22,17,26,28) -55.9995 -DE/DX = 0.0 ! ! D93 D(22,17,26,29) 63.5655 -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 0.585379D+00 0.148789D+01 0.496305D+01 x 0.224179D+00 0.569807D+00 0.190067D+01 y 0.363748D+00 0.924556D+00 0.308399D+01 z 0.400124D+00 0.101701D+01 0.339240D+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 0.122031D+03 0.180831D+02 0.201202D+02 aniso 0.236222D+02 0.350045D+01 0.389478D+01 xx 0.127326D+03 0.188677D+02 0.209931D+02 yx 0.884897D+01 0.131128D+01 0.145900D+01 yy 0.117569D+03 0.174219D+02 0.193845D+02 zx -0.612578D+01 -0.907748D+00 -0.101001D+01 zy -0.677163D+01 -0.100345D+01 -0.111649D+01 zz 0.121198D+03 0.179597D+02 0.199829D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.06004863 0.03794926 0.03323049 6 -1.10827205 -1.83552902 2.00281506 6 1.10420710 -2.82524214 3.61936981 6 2.58129382 -0.66739579 4.87034425 6 3.55510031 1.27325182 2.96004222 6 1.41635902 2.20602943 1.26886038 1 2.20225155 3.45399532 -0.17737924 1 0.13656743 3.35125824 2.42581004 8 5.44955213 0.21434540 1.32762410 1 6.81530112 -0.41675310 2.35281959 1 4.37215340 2.88800323 3.97509285 1 1.36653027 0.31837021 6.22919711 1 4.16976514 -1.42669651 5.96290437 1 2.39581330 -3.91588483 2.43074320 1 0.42563317 -4.09953933 5.09266775 1 -2.34425253 -0.74788586 3.27408908 6 -2.83110429 -3.96012267 0.87082758 6 -3.93490138 -5.58582015 3.02203274 1 -2.48582819 -6.67806996 4.00139392 1 -4.90626862 -4.41455953 4.42206679 1 -5.31071371 -6.93053330 2.26925344 6 -1.38801312 -5.69605483 -0.96510443 1 -2.65650036 -7.14270687 -1.71936858 1 -0.62008100 -4.65058745 -2.56972227 1 0.17479910 -6.67141602 -0.03509124 6 -5.07328704 -2.75778744 -0.54874016 1 -6.09981387 -1.43118358 0.66030653 1 -4.47448868 -1.74376265 -2.24106956 1 -6.40631677 -4.21784390 -1.14799412 1 1.19174909 -0.95285197 -1.27756357 1 -1.58797405 0.84698502 -1.09171828 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.585379D+00 0.148789D+01 0.496305D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.585379D+00 0.148789D+01 0.496305D+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 0.122031D+03 0.180831D+02 0.201202D+02 aniso 0.236222D+02 0.350045D+01 0.389478D+01 xx 0.127498D+03 0.188933D+02 0.210216D+02 yx 0.105538D+02 0.156392D+01 0.174009D+01 yy 0.122647D+03 0.181744D+02 0.202217D+02 zx 0.634331D+01 0.939981D+00 0.104587D+01 zy 0.861994D+00 0.127734D+00 0.142124D+00 zz 0.115948D+03 0.171817D+02 0.191172D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-311+G(2d,p)\C10H20O1\BESSELMAN\25-D ec-2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\C10H20O UW-Bootcamp cis-4-tertbutylcyclohexanol\\0,1\C ,-0.0251124075,0.0308946812,0.0117103007\C,0.0077986468,-0.0070692549, 1.5526014473\C,1.4782329838,-0.0446123875,2.0143937601\C,2.2838908897, 1.1362406303,1.4579877735\C,2.2220203685,1.2266567476,-0.0684662921\C, 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WHAT WE HAVE LEARNED IS LIKE A HANDFUL OF EARTH; WHAT WE HAVE YET TO LEARN IS LIKE THE WHOLE WORLD. -- AVVAYIAR Job cpu time: 0 days 6 hours 52 minutes 20.2 seconds. Elapsed time: 0 days 0 hours 34 minutes 23.7 seconds. File lengths (MBytes): RWF= 421 Int= 0 D2E= 0 Chk= 16 Scr= 1 Normal termination of Gaussian 16 at Sat Dec 25 07:19:19 2021.