Entering Gaussian System, Link 0=g16 Input=AdCHDOH-60-conf2-2-2-2.gjf Output=AdCHDOH-60-conf2-2-2-2.log Initial command: /apps/gaussian/g16-c01-avx/g16/l1.exe "/rds/general/user/rzepa/ephemeral/5000504.pbs/Gau-2416273.inp" -scrdir="/rds/general/user/rzepa/ephemeral/5000504.pbs/" Entering Link 1 = /apps/gaussian/g16-c01-avx/g16/l1.exe PID= 2416328. 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 12-Jan-2022 ****************************************** %Chk=checkpoint.chk %NProcShared=32 Will use up to 32 processors via shared memory. %Mem=114278MB ---------------------------------------------------------------------- # opt freq=vcd b3lyp scrf=(cpcm,solvent=carbontetrachloride) def2qzvpp integral=(acc2e=14,grid=superfinegrid,noxctest) empiricaldispersion=g d3bj scf=(conver=11,maxcycles=1024) ---------------------------------------------------------------------- 1/18=20,19=15,26=6,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=45,7=202,11=2,25=1,27=14,30=1,47=8,70=2101,71=1,72=11,74=-5,75=-7,124=41/1,2,3; 4//1; 5/5=2,6=11,7=1024,38=5,53=11,87=14/2; 6/7=2,8=2,9=2,10=2,28=1,87=14/1; 7/87=14/1,2,3,16; 1/18=20,19=15,26=6/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=45,7=202,11=2,25=1,27=14,30=1,47=8,70=2105,71=1,72=11,74=-5,75=-7,124=41/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=11,7=1024,38=5,53=11,87=14/2; 7/87=14/1,2,3,16; 1/18=20,19=15,26=6/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1,87=14/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.36228 -0.57304 -0.05999 H(Iso=2) 2.6967 -1.35124 -0.75394 H 2.23007 -1.04039 0.91273 C 1.06334 0.03463 -0.57727 H 1.31889 0.55285 -1.50972 C 0.43 1.06898 0.3745 C 0.00824 -1.03593 -0.92316 H 1.17892 1.81531 0.64063 C -0.09499 0.38657 1.64731 C -0.74308 1.74762 -0.34903 H 0.45703 -1.78438 -1.58035 C -0.51593 -1.7166 0.35205 C -1.16559 -0.35704 -1.64501 H -0.53474 1.13856 2.30621 H 0.72102 -0.07696 2.20366 C -1.14932 -0.66679 1.27696 H -0.38345 2.25712 -1.24613 H -1.18797 2.50842 0.29642 C -1.7993 0.69855 -0.72684 H 0.28793 -2.24015 0.87184 H -1.25796 -2.47102 0.081 H -0.81541 0.11 -2.56831 H -1.91173 -1.10447 -1.92443 H -1.51689 -1.15226 2.18301 C -2.31601 0.01604 0.54827 H -2.62846 1.18358 -1.24559 H -3.08095 -0.72141 0.29386 H -2.78456 0.75405 1.20353 O 3.39729 0.39593 0.12981 H 3.55536 0.83714 -0.70969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.095 estimate D2E/DX2 ! ! R2 R(1,3) 1.0872 estimate D2E/DX2 ! ! R3 R(1,4) 1.5245 estimate D2E/DX2 ! ! R4 R(1,29) 1.4304 estimate D2E/DX2 ! ! R5 R(4,5) 1.097 estimate D2E/DX2 ! ! R6 R(4,6) 1.5417 estimate D2E/DX2 ! ! R7 R(4,7) 1.5424 estimate D2E/DX2 ! ! R8 R(6,8) 1.0903 estimate D2E/DX2 ! ! R9 R(6,9) 1.5367 estimate D2E/DX2 ! ! R10 R(6,10) 1.5363 estimate D2E/DX2 ! ! R11 R(7,11) 1.0925 estimate D2E/DX2 ! ! R12 R(7,12) 1.5376 estimate D2E/DX2 ! ! R13 R(7,13) 1.5362 estimate D2E/DX2 ! ! R14 R(9,14) 1.0923 estimate D2E/DX2 ! ! R15 R(9,15) 1.091 estimate D2E/DX2 ! ! R16 R(9,16) 1.5357 estimate D2E/DX2 ! ! R17 R(10,17) 1.0926 estimate D2E/DX2 ! ! R18 R(10,18) 1.0924 estimate D2E/DX2 ! ! R19 R(10,19) 1.5359 estimate D2E/DX2 ! ! R20 R(12,16) 1.5358 estimate D2E/DX2 ! ! R21 R(12,20) 1.0911 estimate D2E/DX2 ! ! R22 R(12,21) 1.0923 estimate D2E/DX2 ! ! R23 R(13,19) 1.5359 estimate D2E/DX2 ! ! R24 R(13,22) 1.0924 estimate D2E/DX2 ! ! R25 R(13,23) 1.0924 estimate D2E/DX2 ! ! R26 R(16,24) 1.0917 estimate D2E/DX2 ! ! R27 R(16,25) 1.5357 estimate D2E/DX2 ! ! R28 R(19,25) 1.5358 estimate D2E/DX2 ! ! R29 R(19,26) 1.0917 estimate D2E/DX2 ! ! R30 R(25,27) 1.0926 estimate D2E/DX2 ! ! R31 R(25,28) 1.0925 estimate D2E/DX2 ! ! R32 R(29,30) 0.9615 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.3764 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.1757 estimate D2E/DX2 ! ! A3 A(2,1,29) 110.1529 estimate D2E/DX2 ! ! A4 A(3,1,4) 111.7956 estimate D2E/DX2 ! ! A5 A(3,1,29) 105.0976 estimate D2E/DX2 ! ! A6 A(4,1,29) 113.0487 estimate D2E/DX2 ! ! A7 A(1,4,5) 106.1551 estimate D2E/DX2 ! ! A8 A(1,4,6) 114.0777 estimate D2E/DX2 ! ! A9 A(1,4,7) 112.4751 estimate D2E/DX2 ! ! A10 A(5,4,6) 107.6686 estimate D2E/DX2 ! ! A11 A(5,4,7) 107.2559 estimate D2E/DX2 ! ! A12 A(6,4,7) 108.8508 estimate D2E/DX2 ! ! A13 A(4,6,8) 109.1338 estimate D2E/DX2 ! ! A14 A(4,6,9) 110.7164 estimate D2E/DX2 ! ! A15 A(4,6,10) 108.6209 estimate D2E/DX2 ! ! A16 A(8,6,9) 109.6625 estimate D2E/DX2 ! ! A17 A(8,6,10) 109.6997 estimate D2E/DX2 ! ! A18 A(9,6,10) 108.9892 estimate D2E/DX2 ! ! A19 A(4,7,11) 109.2328 estimate D2E/DX2 ! ! A20 A(4,7,12) 110.7614 estimate D2E/DX2 ! ! A21 A(4,7,13) 108.7444 estimate D2E/DX2 ! ! A22 A(11,7,12) 109.6134 estimate D2E/DX2 ! ! A23 A(11,7,13) 109.5114 estimate D2E/DX2 ! ! A24 A(12,7,13) 108.9569 estimate D2E/DX2 ! ! A25 A(6,9,14) 109.358 estimate D2E/DX2 ! ! A26 A(6,9,15) 110.8265 estimate D2E/DX2 ! ! A27 A(6,9,16) 109.8408 estimate D2E/DX2 ! ! A28 A(14,9,15) 106.6198 estimate D2E/DX2 ! ! A29 A(14,9,16) 109.9564 estimate D2E/DX2 ! ! A30 A(15,9,16) 110.1859 estimate D2E/DX2 ! ! A31 A(6,10,17) 109.959 estimate D2E/DX2 ! ! A32 A(6,10,18) 109.8986 estimate D2E/DX2 ! ! A33 A(6,10,19) 109.8311 estimate D2E/DX2 ! ! A34 A(17,10,18) 107.1225 estimate D2E/DX2 ! ! A35 A(17,10,19) 110.0546 estimate D2E/DX2 ! ! A36 A(18,10,19) 109.9365 estimate D2E/DX2 ! ! A37 A(7,12,16) 109.7215 estimate D2E/DX2 ! ! A38 A(7,12,20) 110.8769 estimate D2E/DX2 ! ! A39 A(7,12,21) 109.3611 estimate D2E/DX2 ! ! A40 A(16,12,20) 110.1781 estimate D2E/DX2 ! ! A41 A(16,12,21) 109.9598 estimate D2E/DX2 ! ! A42 A(20,12,21) 106.6959 estimate D2E/DX2 ! ! A43 A(7,13,19) 109.7615 estimate D2E/DX2 ! ! A44 A(7,13,22) 109.9483 estimate D2E/DX2 ! ! A45 A(7,13,23) 109.86 estimate D2E/DX2 ! ! A46 A(19,13,22) 110.1032 estimate D2E/DX2 ! ! A47 A(19,13,23) 109.9579 estimate D2E/DX2 ! ! A48 A(22,13,23) 107.1744 estimate D2E/DX2 ! ! A49 A(9,16,12) 109.3264 estimate D2E/DX2 ! ! A50 A(9,16,24) 109.6358 estimate D2E/DX2 ! ! A51 A(9,16,25) 109.3311 estimate D2E/DX2 ! ! A52 A(12,16,24) 109.5551 estimate D2E/DX2 ! ! A53 A(12,16,25) 109.3593 estimate D2E/DX2 ! ! A54 A(24,16,25) 109.6186 estimate D2E/DX2 ! ! A55 A(10,19,13) 109.4364 estimate D2E/DX2 ! ! A56 A(10,19,25) 109.3101 estimate D2E/DX2 ! ! A57 A(10,19,26) 109.6173 estimate D2E/DX2 ! ! A58 A(13,19,25) 109.2518 estimate D2E/DX2 ! ! A59 A(13,19,26) 109.5516 estimate D2E/DX2 ! ! A60 A(25,19,26) 109.6591 estimate D2E/DX2 ! ! A61 A(16,25,19) 109.6305 estimate D2E/DX2 ! ! A62 A(16,25,27) 110.0153 estimate D2E/DX2 ! ! A63 A(16,25,28) 109.9736 estimate D2E/DX2 ! ! A64 A(19,25,27) 110.01 estimate D2E/DX2 ! ! A65 A(19,25,28) 110.0025 estimate D2E/DX2 ! ! A66 A(27,25,28) 107.1778 estimate D2E/DX2 ! ! A67 A(1,29,30) 108.298 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -66.2414 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 175.3638 estimate D2E/DX2 ! ! D3 D(2,1,4,7) 50.7632 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 175.0995 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 56.7047 estimate D2E/DX2 ! ! D6 D(3,1,4,7) -67.8959 estimate D2E/DX2 ! ! D7 D(29,1,4,5) 56.7406 estimate D2E/DX2 ! ! D8 D(29,1,4,6) -61.6543 estimate D2E/DX2 ! ! D9 D(29,1,4,7) 173.7451 estimate D2E/DX2 ! ! D10 D(2,1,29,30) 64.3653 estimate D2E/DX2 ! ! D11 D(3,1,29,30) 179.7379 estimate D2E/DX2 ! ! D12 D(4,1,29,30) -58.0729 estimate D2E/DX2 ! ! D13 D(1,4,6,8) 52.1745 estimate D2E/DX2 ! ! D14 D(1,4,6,9) -68.6217 estimate D2E/DX2 ! ! D15 D(1,4,6,10) 171.7395 estimate D2E/DX2 ! ! D16 D(5,4,6,8) -65.3533 estimate D2E/DX2 ! ! D17 D(5,4,6,9) 173.8504 estimate D2E/DX2 ! ! D18 D(5,4,6,10) 54.2116 estimate D2E/DX2 ! ! D19 D(7,4,6,8) 178.6878 estimate D2E/DX2 ! ! D20 D(7,4,6,9) 57.8916 estimate D2E/DX2 ! ! D21 D(7,4,6,10) -61.7472 estimate D2E/DX2 ! ! D22 D(1,4,7,11) -51.3502 estimate D2E/DX2 ! ! D23 D(1,4,7,12) 69.4776 estimate D2E/DX2 ! ! D24 D(1,4,7,13) -170.8185 estimate D2E/DX2 ! ! D25 D(5,4,7,11) 64.9967 estimate D2E/DX2 ! ! D26 D(5,4,7,12) -174.1754 estimate D2E/DX2 ! ! D27 D(5,4,7,13) -54.4715 estimate D2E/DX2 ! ! D28 D(6,4,7,11) -178.7793 estimate D2E/DX2 ! ! D29 D(6,4,7,12) -57.9515 estimate D2E/DX2 ! ! D30 D(6,4,7,13) 61.7524 estimate D2E/DX2 ! ! D31 D(4,6,9,14) 179.7881 estimate D2E/DX2 ! ! D32 D(4,6,9,15) 62.5303 estimate D2E/DX2 ! ! D33 D(4,6,9,16) -59.4578 estimate D2E/DX2 ! ! D34 D(8,6,9,14) 59.3062 estimate D2E/DX2 ! ! D35 D(8,6,9,15) -57.9516 estimate D2E/DX2 ! ! D36 D(8,6,9,16) -179.9397 estimate D2E/DX2 ! ! D37 D(10,6,9,14) -60.7945 estimate D2E/DX2 ! ! D38 D(10,6,9,15) -178.0523 estimate D2E/DX2 ! ! D39 D(10,6,9,16) 59.9596 estimate D2E/DX2 ! ! D40 D(4,6,10,17) -60.5281 estimate D2E/DX2 ! ! D41 D(4,6,10,18) -178.2105 estimate D2E/DX2 ! ! D42 D(4,6,10,19) 60.7234 estimate D2E/DX2 ! ! D43 D(8,6,10,17) 58.6827 estimate D2E/DX2 ! ! D44 D(8,6,10,18) -58.9996 estimate D2E/DX2 ! ! D45 D(8,6,10,19) 179.9343 estimate D2E/DX2 ! ! D46 D(9,6,10,17) 178.7605 estimate D2E/DX2 ! ! D47 D(9,6,10,18) 61.0781 estimate D2E/DX2 ! ! D48 D(9,6,10,19) -59.988 estimate D2E/DX2 ! ! D49 D(4,7,12,16) 59.4808 estimate D2E/DX2 ! ! D50 D(4,7,12,20) -62.4505 estimate D2E/DX2 ! ! D51 D(4,7,12,21) -179.8331 estimate D2E/DX2 ! ! D52 D(11,7,12,16) -179.9172 estimate D2E/DX2 ! ! D53 D(11,7,12,20) 58.1515 estimate D2E/DX2 ! ! D54 D(11,7,12,21) -59.2312 estimate D2E/DX2 ! ! D55 D(13,7,12,16) -60.0956 estimate D2E/DX2 ! ! D56 D(13,7,12,20) 177.9731 estimate D2E/DX2 ! ! D57 D(13,7,12,21) 60.5904 estimate D2E/DX2 ! ! D58 D(4,7,13,19) -60.5987 estimate D2E/DX2 ! ! D59 D(4,7,13,22) 60.6616 estimate D2E/DX2 ! ! D60 D(4,7,13,23) 178.3777 estimate D2E/DX2 ! ! D61 D(11,7,13,19) -179.8929 estimate D2E/DX2 ! ! D62 D(11,7,13,22) -58.6327 estimate D2E/DX2 ! ! D63 D(11,7,13,23) 59.0835 estimate D2E/DX2 ! ! D64 D(12,7,13,19) 60.2224 estimate D2E/DX2 ! ! D65 D(12,7,13,22) -178.5174 estimate D2E/DX2 ! ! D66 D(12,7,13,23) -60.8012 estimate D2E/DX2 ! ! D67 D(6,9,16,12) 59.6515 estimate D2E/DX2 ! ! D68 D(6,9,16,24) 179.7661 estimate D2E/DX2 ! ! D69 D(6,9,16,25) -60.0385 estimate D2E/DX2 ! ! D70 D(14,9,16,12) -179.9563 estimate D2E/DX2 ! ! D71 D(14,9,16,24) -59.8416 estimate D2E/DX2 ! ! D72 D(14,9,16,25) 60.3538 estimate D2E/DX2 ! ! D73 D(15,9,16,12) -62.7175 estimate D2E/DX2 ! ! D74 D(15,9,16,24) 57.3972 estimate D2E/DX2 ! ! D75 D(15,9,16,25) 177.5926 estimate D2E/DX2 ! ! D76 D(6,10,19,13) -59.517 estimate D2E/DX2 ! ! D77 D(6,10,19,25) 60.0956 estimate D2E/DX2 ! ! D78 D(6,10,19,26) -179.6837 estimate D2E/DX2 ! ! D79 D(17,10,19,13) 61.6772 estimate D2E/DX2 ! ! D80 D(17,10,19,25) -178.7103 estimate D2E/DX2 ! ! D81 D(17,10,19,26) -58.4896 estimate D2E/DX2 ! ! D82 D(18,10,19,13) 179.4397 estimate D2E/DX2 ! ! D83 D(18,10,19,25) -60.9477 estimate D2E/DX2 ! ! D84 D(18,10,19,26) 59.2729 estimate D2E/DX2 ! ! D85 D(7,12,16,9) -59.611 estimate D2E/DX2 ! ! D86 D(7,12,16,24) -179.7752 estimate D2E/DX2 ! ! D87 D(7,12,16,25) 60.0616 estimate D2E/DX2 ! ! D88 D(20,12,16,9) 62.7368 estimate D2E/DX2 ! ! D89 D(20,12,16,24) -57.4274 estimate D2E/DX2 ! ! D90 D(20,12,16,25) -177.5907 estimate D2E/DX2 ! ! D91 D(21,12,16,9) -179.934 estimate D2E/DX2 ! ! D92 D(21,12,16,24) 59.9019 estimate D2E/DX2 ! ! D93 D(21,12,16,25) -60.2614 estimate D2E/DX2 ! ! D94 D(7,13,19,10) 59.4022 estimate D2E/DX2 ! ! D95 D(7,13,19,25) -60.2462 estimate D2E/DX2 ! ! D96 D(7,13,19,26) 179.6092 estimate D2E/DX2 ! ! D97 D(22,13,19,10) -61.7649 estimate D2E/DX2 ! ! D98 D(22,13,19,25) 178.5867 estimate D2E/DX2 ! ! D99 D(22,13,19,26) 58.4421 estimate D2E/DX2 ! ! D100 D(23,13,19,10) -179.6332 estimate D2E/DX2 ! ! D101 D(23,13,19,25) 60.7184 estimate D2E/DX2 ! ! D102 D(23,13,19,26) -59.4263 estimate D2E/DX2 ! ! D103 D(9,16,25,19) 59.8211 estimate D2E/DX2 ! ! D104 D(9,16,25,27) -179.0755 estimate D2E/DX2 ! ! D105 D(9,16,25,28) -61.2464 estimate D2E/DX2 ! ! D106 D(12,16,25,19) -59.8486 estimate D2E/DX2 ! ! D107 D(12,16,25,27) 61.2548 estimate D2E/DX2 ! ! D108 D(12,16,25,28) 179.0839 estimate D2E/DX2 ! ! D109 D(24,16,25,19) -179.9729 estimate D2E/DX2 ! ! D110 D(24,16,25,27) -58.8695 estimate D2E/DX2 ! ! D111 D(24,16,25,28) 58.9595 estimate D2E/DX2 ! ! D112 D(10,19,25,16) -59.8423 estimate D2E/DX2 ! ! D113 D(10,19,25,27) 179.0511 estimate D2E/DX2 ! ! D114 D(10,19,25,28) 61.2078 estimate D2E/DX2 ! ! D115 D(13,19,25,16) 59.884 estimate D2E/DX2 ! ! D116 D(13,19,25,27) -61.2226 estimate D2E/DX2 ! ! D117 D(13,19,25,28) -179.0659 estimate D2E/DX2 ! ! D118 D(26,19,25,16) 179.9626 estimate D2E/DX2 ! ! D119 D(26,19,25,27) 58.856 estimate D2E/DX2 ! ! D120 D(26,19,25,28) -58.9873 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=5.00D-06 GrdErr=5.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 180 maximum allowed number of steps= 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.362284 -0.573044 -0.059987 2 1 0 2.696702 -1.351241 -0.753935 3 1 0 2.230066 -1.040393 0.912728 4 6 0 1.063336 0.034625 -0.577271 5 1 0 1.318886 0.552848 -1.509719 6 6 0 0.430002 1.068983 0.374498 7 6 0 0.008243 -1.035932 -0.923157 8 1 0 1.178918 1.815311 0.640634 9 6 0 -0.094985 0.386566 1.647311 10 6 0 -0.743084 1.747615 -0.349027 11 1 0 0.457032 -1.784378 -1.580352 12 6 0 -0.515926 -1.716603 0.352049 13 6 0 -1.165592 -0.357042 -1.645008 14 1 0 -0.534740 1.138559 2.306213 15 1 0 0.721019 -0.076960 2.203660 16 6 0 -1.149320 -0.666791 1.276958 17 1 0 -0.383446 2.257122 -1.246126 18 1 0 -1.187973 2.508418 0.296421 19 6 0 -1.799301 0.698554 -0.726837 20 1 0 0.287927 -2.240147 0.871841 21 1 0 -1.257963 -2.471017 0.081003 22 1 0 -0.815412 0.110002 -2.568313 23 1 0 -1.911726 -1.104466 -1.924428 24 1 0 -1.516888 -1.152261 2.183010 25 6 0 -2.316006 0.016040 0.548269 26 1 0 -2.628457 1.183579 -1.245589 27 1 0 -3.080953 -0.721408 0.293862 28 1 0 -2.784560 0.754045 1.203533 29 8 0 3.397287 0.395928 0.129808 30 1 0 3.555363 0.837136 -0.709693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094984 0.000000 3 H 1.087231 1.758449 0.000000 4 C 1.524503 2.149353 2.176470 0.000000 5 H 2.111406 2.468834 3.039229 1.096960 0.000000 6 C 2.572692 3.502681 2.824781 1.541711 2.146342 7 C 2.549674 2.712170 2.882185 1.542385 2.141509 8 H 2.755987 3.778299 3.055158 2.160438 2.497483 9 C 3.142274 4.071790 2.825188 2.532654 3.463166 10 C 3.887456 4.647471 4.266689 2.499917 2.650735 11 H 2.721916 2.426251 3.148430 2.163920 2.492069 12 C 3.124355 3.417260 2.883070 2.534660 3.461665 13 C 3.873610 4.086534 4.305749 2.502316 2.649308 14 H 4.113543 5.099591 3.785998 3.476636 4.282560 15 H 2.839709 3.778159 2.207245 2.804141 3.813566 16 C 3.758666 4.402827 3.419429 2.970858 3.917286 17 H 4.117742 4.769680 4.729133 2.734966 2.423214 18 H 4.714526 5.575923 4.965570 3.457077 3.656602 19 C 4.402322 4.941299 4.684859 2.942425 3.218264 20 H 2.819662 3.038996 2.283196 2.806381 3.812548 21 H 4.090033 4.194090 3.860673 3.478505 4.279522 22 H 4.105606 4.214516 4.766130 2.738544 2.423213 23 H 4.693156 4.761151 5.020757 3.458808 3.654521 24 H 4.518241 5.139998 3.958004 3.960480 4.958352 25 C 4.754303 5.356532 4.681416 3.561901 4.211403 26 H 5.422073 5.918138 5.762780 3.923784 4.006133 27 H 5.456744 5.905579 5.356461 4.301812 4.922928 28 H 5.463300 6.189357 5.333952 4.300597 4.923463 29 O 1.430441 2.079524 2.009574 2.465325 2.651872 30 H 1.958102 2.351223 2.813144 2.621404 2.392215 6 7 8 9 10 6 C 0.000000 7 C 2.508477 0.000000 8 H 1.090279 3.456228 0.000000 9 C 1.536671 2.939636 2.162762 0.000000 10 C 1.536281 2.939771 2.162892 2.501570 0.000000 11 H 3.458878 1.092469 4.290881 3.928808 3.928284 12 C 2.941900 1.537601 3.928129 2.505637 3.541739 13 C 2.942426 1.536180 3.929377 3.540977 2.507521 14 H 2.160345 3.930912 2.483701 1.092259 2.732152 15 H 2.178006 3.347336 2.496680 1.090983 3.462497 16 C 2.514280 2.513309 3.462143 1.535690 2.939083 17 H 2.167901 3.331956 2.489185 3.457480 1.092577 18 H 2.167005 3.934555 2.490191 2.742587 1.092406 19 C 2.513951 2.512807 3.462212 2.939151 1.535859 20 H 3.349310 2.179535 4.158613 2.765429 4.296015 21 H 3.932806 2.161269 4.962276 3.460003 4.271637 22 H 3.336291 2.167513 4.145211 4.285672 2.759028 23 H 3.936068 2.166454 4.965553 4.275634 3.461499 24 H 3.463383 3.462345 4.295670 2.162584 3.926737 25 C 2.946090 2.945144 3.931972 2.505617 2.505509 26 H 3.462945 3.461557 4.295699 3.927159 2.162543 27 H 3.941929 3.335145 4.970080 3.460554 3.460493 28 H 3.334650 3.940378 4.141533 2.750599 2.750500 29 O 3.052484 3.826823 2.682676 3.807738 4.381668 30 H 3.316188 4.016965 2.903050 4.368469 4.408594 11 12 13 14 15 11 H 0.000000 12 C 2.164582 0.000000 13 C 2.162031 2.501741 0.000000 14 H 4.963120 3.459922 4.271644 0.000000 15 H 4.159773 2.765307 4.295345 1.750695 0.000000 16 C 3.463176 1.535822 2.938383 2.167109 2.169066 17 H 4.141477 4.285114 2.757664 3.727356 4.309154 18 H 4.965523 4.278498 3.461287 2.518430 3.737110 19 C 3.461860 2.940073 1.535874 3.315435 3.942239 20 H 2.499914 1.091083 3.463139 3.761630 2.576953 21 H 2.484508 1.092349 2.730666 4.301587 3.762121 22 H 2.486736 3.457556 1.092359 4.989761 5.016702 23 H 2.488309 2.739583 1.092444 4.982527 5.002822 24 H 4.296374 2.161672 3.925494 2.495526 2.482927 25 C 3.932210 2.506161 2.504617 2.742868 3.460128 26 H 4.294308 3.927632 2.161718 4.123224 4.970439 27 H 4.142454 2.751938 2.749652 3.740620 4.303212 28 H 4.970063 3.460611 3.459734 2.534846 3.738971 29 O 4.040233 4.452574 4.953463 4.555115 3.418610 30 H 4.150908 4.921816 4.958658 5.090726 4.166138 16 17 18 19 20 16 C 0.000000 17 H 3.937230 0.000000 18 H 3.323387 1.757801 0.000000 19 C 2.510346 2.168742 2.167115 0.000000 20 H 2.169158 5.016169 5.005822 3.943128 0.000000 21 H 2.167335 4.988121 4.984584 3.315393 1.751714 22 H 3.937132 2.558300 3.754717 2.169208 4.309898 23 H 3.319894 3.754465 4.302199 2.167428 3.734617 24 H 1.091658 4.966644 4.131340 3.460128 2.481938 25 C 1.535709 3.460793 2.747332 1.535808 3.460570 26 H 3.460485 2.488487 2.491583 1.091720 4.970986 27 H 2.168102 4.303458 3.743682 2.168121 3.740318 28 H 2.167528 3.745052 2.539639 2.167981 4.302950 29 O 4.808010 4.432965 5.051236 5.275410 4.143383 30 H 5.323779 4.221177 5.128809 5.356484 4.758893 21 22 23 24 25 21 H 0.000000 22 H 3.725102 0.000000 23 H 2.513289 1.758245 0.000000 24 H 2.494913 4.965929 4.126649 0.000000 25 C 2.742853 3.460303 2.744669 2.162382 0.000000 26 H 4.122399 2.487830 2.491922 4.295000 2.163030 27 H 2.535692 3.743790 2.536658 2.490143 1.092564 28 H 3.740534 4.303389 3.741663 2.490054 1.092504 29 O 5.467459 5.010833 5.886993 5.546318 5.741179 30 H 5.893826 4.804879 5.927433 6.168724 6.060498 26 27 28 29 30 26 H 0.000000 27 H 2.490710 0.000000 28 H 2.491398 1.758497 0.000000 29 O 6.230706 6.575937 6.284613 0.000000 30 H 6.216658 6.890346 6.622836 0.961465 0.000000 Stoichiometry C11H18O Framework group C1[X(C11H18O)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.362284 -0.573044 -0.059987 2 1 0 2.696702 -1.351241 -0.753935 3 1 0 2.230066 -1.040393 0.912728 4 6 0 1.063336 0.034625 -0.577271 5 1 0 1.318886 0.552848 -1.509719 6 6 0 0.430002 1.068983 0.374498 7 6 0 0.008243 -1.035932 -0.923157 8 1 0 1.178918 1.815311 0.640634 9 6 0 -0.094985 0.386566 1.647311 10 6 0 -0.743084 1.747615 -0.349027 11 1 0 0.457032 -1.784378 -1.580352 12 6 0 -0.515926 -1.716603 0.352049 13 6 0 -1.165592 -0.357042 -1.645008 14 1 0 -0.534740 1.138559 2.306213 15 1 0 0.721019 -0.076960 2.203660 16 6 0 -1.149320 -0.666791 1.276958 17 1 0 -0.383446 2.257122 -1.246126 18 1 0 -1.187973 2.508418 0.296421 19 6 0 -1.799301 0.698554 -0.726837 20 1 0 0.287927 -2.240147 0.871841 21 1 0 -1.257963 -2.471017 0.081003 22 1 0 -0.815412 0.110002 -2.568313 23 1 0 -1.911726 -1.104466 -1.924428 24 1 0 -1.516888 -1.152261 2.183010 25 6 0 -2.316006 0.016040 0.548269 26 1 0 -2.628457 1.183579 -1.245589 27 1 0 -3.080953 -0.721408 0.293862 28 1 0 -2.784560 0.754045 1.203533 29 8 0 3.397287 0.395928 0.129808 30 1 0 3.555363 0.837136 -0.709693 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6126349 0.7953897 0.7841003 Standard basis: def2QZVPP (5D, 7F) There are 1494 symmetry adapted cartesian basis functions of A symmetry. There are 1224 symmetry adapted basis functions of A symmetry. 1224 basis functions, 1788 primitive gaussians, 1494 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 802.2848208637 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 802.2223448354 Hartrees. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 30. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 73920 NPrTT= 170229 LenC2= 69478 LenP2D= 128403. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 1224 RedAO= T EigKep= 5.34D-06 NBF= 1224 NBsUse= 1224 1.00D-06 EigRej= -1.00D+00 NBFU= 1224 ExpMin= 7.60D-02 ExpMax= 1.17D+05 ExpMxC= 1.13D+03 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 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-11 within1024 cycles. Requested convergence on MAX density matrix=1.00D-09. Requested convergence on energy=1.00D-09. No special actions if energy rises. Inv3: Mode=1 IEnd= 9948123. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1811. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1815 1219. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1811. Iteration 1 A^-1*A deviation from orthogonality is 1.36D-15 for 1037 562. Error on total polarization charges = 0.00917 SCF Done: E(RB3LYP) = -505.535469807 A.U. after 17 cycles NFock= 17 Conv=0.90D-12 -V/T= 2.0052 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.12722 -10.21315 -10.17147 -10.16987 -10.16805 Alpha occ. eigenvalues -- -10.16796 -10.16649 -10.16129 -10.16119 -10.15967 Alpha occ. eigenvalues -- -10.15934 -10.15897 -1.02124 -0.87243 -0.78085 Alpha occ. eigenvalues -- -0.76858 -0.76795 -0.70015 -0.66575 -0.63848 Alpha occ. eigenvalues -- -0.58601 -0.58453 -0.57428 -0.52668 -0.49521 Alpha occ. eigenvalues -- -0.47021 -0.45865 -0.45360 -0.44877 -0.42387 Alpha occ. eigenvalues -- -0.41112 -0.40664 -0.40246 -0.39425 -0.39085 Alpha occ. eigenvalues -- -0.38799 -0.35478 -0.33600 -0.32929 -0.32600 Alpha occ. eigenvalues -- -0.32503 -0.31804 -0.28757 -0.28212 -0.27895 Alpha occ. eigenvalues -- -0.27162 Alpha virt. eigenvalues -- 0.00393 0.02009 0.03225 0.03457 0.04796 Alpha virt. eigenvalues -- 0.05155 0.05504 0.05728 0.06354 0.08219 Alpha virt. eigenvalues -- 0.08560 0.09625 0.09947 0.10100 0.10931 Alpha virt. eigenvalues -- 0.10961 0.12781 0.13269 0.13424 0.13915 Alpha virt. eigenvalues -- 0.15089 0.15537 0.15757 0.16226 0.18090 Alpha virt. eigenvalues -- 0.18423 0.19118 0.20212 0.20466 0.21153 Alpha virt. eigenvalues -- 0.21447 0.21736 0.22630 0.22752 0.23103 Alpha virt. eigenvalues -- 0.23740 0.23909 0.24306 0.24906 0.25083 Alpha virt. eigenvalues -- 0.25584 0.26131 0.26726 0.27123 0.27589 Alpha virt. eigenvalues -- 0.28468 0.28901 0.29152 0.29460 0.29611 Alpha virt. eigenvalues -- 0.30487 0.30801 0.31056 0.31606 0.32129 Alpha virt. eigenvalues -- 0.32455 0.32707 0.32973 0.33541 0.33787 Alpha virt. eigenvalues -- 0.34381 0.35174 0.35661 0.35715 0.36512 Alpha virt. eigenvalues -- 0.36809 0.37396 0.38634 0.38758 0.39052 Alpha virt. eigenvalues -- 0.39255 0.39735 0.40039 0.40633 0.41173 Alpha virt. eigenvalues -- 0.42554 0.43431 0.44592 0.45080 0.46330 Alpha virt. eigenvalues -- 0.47439 0.48702 0.49106 0.50696 0.50912 Alpha virt. eigenvalues -- 0.52838 0.52939 0.53669 0.53949 0.54373 Alpha virt. eigenvalues -- 0.55303 0.57391 0.57873 0.57934 0.58289 Alpha virt. eigenvalues -- 0.59310 0.59655 0.59836 0.60495 0.60723 Alpha virt. eigenvalues -- 0.61259 0.62025 0.63035 0.63444 0.63683 Alpha virt. eigenvalues -- 0.64179 0.64721 0.64877 0.65275 0.66070 Alpha virt. eigenvalues -- 0.66346 0.67152 0.67582 0.68835 0.69546 Alpha virt. eigenvalues -- 0.70457 0.72459 0.74191 0.75416 0.77023 Alpha virt. eigenvalues -- 0.78022 0.78601 0.79043 0.79455 0.80196 Alpha virt. eigenvalues -- 0.80975 0.81424 0.82079 0.82981 0.83281 Alpha virt. eigenvalues -- 0.83726 0.84227 0.84385 0.85414 0.85862 Alpha virt. eigenvalues -- 0.85954 0.86342 0.86506 0.87197 0.87529 Alpha virt. eigenvalues -- 0.87958 0.88792 0.89223 0.89810 0.89955 Alpha virt. eigenvalues -- 0.90225 0.90690 0.91601 0.92215 0.92417 Alpha virt. eigenvalues -- 0.92948 0.93687 0.93984 0.94892 0.95323 Alpha virt. eigenvalues -- 0.95946 0.97228 0.97836 0.98671 0.98969 Alpha virt. eigenvalues -- 0.99646 1.00026 1.00704 1.01009 1.01715 Alpha virt. eigenvalues -- 1.02548 1.03526 1.05037 1.06184 1.06937 Alpha virt. eigenvalues -- 1.07130 1.07765 1.08098 1.09067 1.09859 Alpha virt. eigenvalues -- 1.11350 1.12333 1.12563 1.13801 1.14293 Alpha virt. eigenvalues -- 1.15028 1.15679 1.17856 1.18816 1.18899 Alpha virt. eigenvalues -- 1.20408 1.20720 1.21540 1.21709 1.22803 Alpha virt. eigenvalues -- 1.23012 1.23449 1.24022 1.24612 1.25396 Alpha virt. eigenvalues -- 1.25705 1.26096 1.27449 1.27936 1.28193 Alpha virt. eigenvalues -- 1.28595 1.29432 1.30558 1.31032 1.33712 Alpha virt. eigenvalues -- 1.33926 1.35266 1.35815 1.36518 1.37627 Alpha virt. eigenvalues -- 1.38141 1.39683 1.40861 1.42357 1.42828 Alpha virt. eigenvalues -- 1.43732 1.44594 1.45206 1.46262 1.46949 Alpha virt. eigenvalues -- 1.48011 1.48747 1.48785 1.49506 1.49986 Alpha virt. eigenvalues -- 1.50667 1.51166 1.52794 1.53090 1.54083 Alpha virt. eigenvalues -- 1.54715 1.55917 1.56040 1.56325 1.57598 Alpha virt. eigenvalues -- 1.58798 1.58974 1.61433 1.61892 1.63660 Alpha virt. eigenvalues -- 1.64023 1.64561 1.65960 1.66990 1.67206 Alpha virt. eigenvalues -- 1.67940 1.69025 1.69952 1.70335 1.70600 Alpha virt. eigenvalues -- 1.71184 1.71947 1.72442 1.73619 1.74723 Alpha virt. eigenvalues -- 1.74953 1.76250 1.76736 1.77165 1.77554 Alpha virt. eigenvalues -- 1.78272 1.80833 1.82456 1.82602 1.83466 Alpha virt. eigenvalues -- 1.84229 1.85345 1.86531 1.87169 1.87747 Alpha virt. eigenvalues -- 1.88975 1.89317 1.90610 1.92036 1.93401 Alpha virt. eigenvalues -- 1.94032 1.95422 1.96602 1.97087 1.97720 Alpha virt. eigenvalues -- 1.98408 1.99163 2.01029 2.01217 2.01832 Alpha virt. eigenvalues -- 2.02900 2.03736 2.04200 2.04914 2.05344 Alpha virt. eigenvalues -- 2.06968 2.07135 2.07663 2.08298 2.09479 Alpha virt. eigenvalues -- 2.09885 2.10828 2.11817 2.12035 2.13110 Alpha virt. eigenvalues -- 2.14206 2.15374 2.16122 2.16547 2.17220 Alpha virt. eigenvalues -- 2.17358 2.18867 2.20534 2.21171 2.21318 Alpha virt. eigenvalues -- 2.22150 2.22332 2.23619 2.24235 2.25016 Alpha virt. eigenvalues -- 2.25407 2.26435 2.26553 2.27227 2.27648 Alpha virt. eigenvalues -- 2.28337 2.28951 2.29899 2.30298 2.31014 Alpha virt. eigenvalues -- 2.31361 2.31942 2.32369 2.32852 2.33889 Alpha virt. eigenvalues -- 2.34396 2.34933 2.36306 2.36486 2.36994 Alpha virt. eigenvalues -- 2.38081 2.38173 2.39361 2.40450 2.40950 Alpha virt. eigenvalues -- 2.41844 2.41928 2.42683 2.43206 2.43604 Alpha virt. eigenvalues -- 2.43767 2.45026 2.45767 2.46722 2.47324 Alpha virt. eigenvalues -- 2.47549 2.48943 2.49185 2.50574 2.51053 Alpha virt. eigenvalues -- 2.51920 2.52374 2.53765 2.54970 2.55568 Alpha virt. eigenvalues -- 2.56108 2.56671 2.56973 2.57610 2.58757 Alpha virt. eigenvalues -- 2.58822 2.60024 2.61503 2.62247 2.63567 Alpha virt. eigenvalues -- 2.64336 2.65800 2.66201 2.66651 2.67370 Alpha virt. eigenvalues -- 2.68286 2.68775 2.69443 2.70025 2.70650 Alpha virt. eigenvalues -- 2.70999 2.72100 2.72818 2.72997 2.73696 Alpha virt. eigenvalues -- 2.73924 2.74571 2.74932 2.75243 2.76185 Alpha virt. eigenvalues -- 2.76424 2.77364 2.78438 2.78802 2.79882 Alpha virt. eigenvalues -- 2.80221 2.81053 2.81735 2.82207 2.82574 Alpha virt. eigenvalues -- 2.84456 2.85254 2.85823 2.86591 2.87713 Alpha virt. eigenvalues -- 2.88327 2.88904 2.89074 2.90730 2.91050 Alpha virt. eigenvalues -- 2.92156 2.92881 2.93672 2.94497 2.95413 Alpha virt. eigenvalues -- 2.96273 2.96740 2.97257 2.98529 2.99454 Alpha virt. eigenvalues -- 2.99816 3.00034 3.00541 3.01316 3.01956 Alpha virt. eigenvalues -- 3.02710 3.03112 3.04195 3.04586 3.04951 Alpha virt. eigenvalues -- 3.05600 3.07068 3.07249 3.08654 3.08779 Alpha virt. eigenvalues -- 3.09170 3.10677 3.11653 3.11999 3.12386 Alpha virt. eigenvalues -- 3.13448 3.14675 3.15307 3.15580 3.15687 Alpha virt. eigenvalues -- 3.16457 3.16820 3.17701 3.18244 3.18544 Alpha virt. eigenvalues -- 3.19736 3.20344 3.21105 3.22105 3.22612 Alpha virt. eigenvalues -- 3.23511 3.24374 3.25452 3.25845 3.26287 Alpha virt. eigenvalues -- 3.26829 3.29346 3.29822 3.31151 3.31885 Alpha virt. eigenvalues -- 3.32423 3.33169 3.34191 3.35171 3.36691 Alpha virt. eigenvalues -- 3.37324 3.38228 3.39026 3.39828 3.40726 Alpha virt. eigenvalues -- 3.41203 3.41983 3.42480 3.44288 3.46081 Alpha virt. eigenvalues -- 3.47385 3.47670 3.48172 3.49347 3.49758 Alpha virt. eigenvalues -- 3.51078 3.51619 3.52639 3.54091 3.55328 Alpha virt. eigenvalues -- 3.56924 3.58411 3.59483 3.59697 3.62462 Alpha virt. eigenvalues -- 3.62576 3.63494 3.64058 3.65249 3.66378 Alpha virt. eigenvalues -- 3.67190 3.68490 3.69630 3.70557 3.71909 Alpha virt. eigenvalues -- 3.72870 3.74021 3.74630 3.75207 3.75927 Alpha virt. eigenvalues -- 3.76990 3.77503 3.78447 3.79351 3.80253 Alpha virt. eigenvalues -- 3.80732 3.82133 3.82596 3.83289 3.84002 Alpha virt. eigenvalues -- 3.85245 3.86156 3.86822 3.87542 3.87851 Alpha virt. eigenvalues -- 3.88669 3.89099 3.90625 3.91730 3.93365 Alpha virt. eigenvalues -- 3.94342 3.95385 3.97267 3.97825 3.99713 Alpha virt. eigenvalues -- 4.00119 4.00897 4.01489 4.01752 4.03171 Alpha virt. eigenvalues -- 4.03940 4.04476 4.05304 4.06300 4.06567 Alpha virt. eigenvalues -- 4.08883 4.10072 4.10847 4.11638 4.11825 Alpha virt. eigenvalues -- 4.13379 4.14458 4.15826 4.16609 4.17772 Alpha virt. eigenvalues -- 4.18778 4.19246 4.22136 4.24309 4.25330 Alpha virt. eigenvalues -- 4.26484 4.28369 4.30520 4.32944 4.34504 Alpha virt. eigenvalues -- 4.38091 4.41734 4.42860 4.43690 4.45203 Alpha virt. eigenvalues -- 4.48343 4.51824 4.54297 4.59202 4.59818 Alpha virt. eigenvalues -- 4.61472 4.62866 4.64272 4.66210 4.67935 Alpha virt. eigenvalues -- 4.72489 4.73518 4.75634 4.77354 4.82032 Alpha virt. eigenvalues -- 4.83185 4.84170 4.85012 4.85689 4.86626 Alpha virt. eigenvalues -- 4.87014 4.87288 4.88803 4.89160 4.91181 Alpha virt. eigenvalues -- 4.93024 4.95066 4.96276 4.98373 4.99127 Alpha virt. eigenvalues -- 5.00827 5.02649 5.08681 5.13206 5.16533 Alpha virt. eigenvalues -- 5.17434 5.18453 5.20930 5.21926 5.22702 Alpha virt. eigenvalues -- 5.24309 5.28451 5.32472 5.33432 5.36073 Alpha virt. eigenvalues -- 5.43434 5.44704 5.45677 5.46254 5.48151 Alpha virt. eigenvalues -- 5.48373 5.50082 5.51154 5.52137 5.54885 Alpha virt. eigenvalues -- 5.56835 5.57141 5.57608 5.58633 5.60480 Alpha virt. eigenvalues -- 5.61967 5.62353 5.64748 5.66140 5.66784 Alpha virt. eigenvalues -- 5.67704 5.69341 5.70450 5.71132 5.73103 Alpha virt. eigenvalues -- 5.73887 5.74697 5.75481 5.77948 5.78017 Alpha virt. eigenvalues -- 5.79937 5.81152 5.82057 5.83269 5.84218 Alpha virt. eigenvalues -- 5.85291 5.86481 5.86775 5.87572 5.88025 Alpha virt. eigenvalues -- 5.88296 5.90094 5.90588 5.91213 5.92128 Alpha virt. eigenvalues -- 5.93143 5.94053 5.94783 5.95650 5.97004 Alpha virt. eigenvalues -- 5.97414 5.97783 5.99065 6.00799 6.01680 Alpha virt. eigenvalues -- 6.02204 6.03168 6.04003 6.04506 6.04781 Alpha virt. eigenvalues -- 6.06098 6.06964 6.07530 6.08363 6.09032 Alpha virt. eigenvalues -- 6.09801 6.10961 6.11370 6.11849 6.12391 Alpha virt. eigenvalues -- 6.13250 6.13729 6.13980 6.14766 6.15167 Alpha virt. eigenvalues -- 6.16948 6.17446 6.18080 6.18411 6.19487 Alpha virt. eigenvalues -- 6.20512 6.21427 6.23046 6.23670 6.24012 Alpha virt. eigenvalues -- 6.25542 6.26316 6.27051 6.28305 6.29870 Alpha virt. eigenvalues -- 6.30386 6.31397 6.31759 6.32607 6.34029 Alpha virt. eigenvalues -- 6.34543 6.35328 6.35613 6.36370 6.36643 Alpha virt. eigenvalues -- 6.36862 6.37544 6.38098 6.38895 6.40072 Alpha virt. eigenvalues -- 6.41312 6.42254 6.42991 6.43968 6.45267 Alpha virt. eigenvalues -- 6.45951 6.46178 6.46930 6.47745 6.48818 Alpha virt. eigenvalues -- 6.49011 6.49554 6.49669 6.50349 6.51081 Alpha virt. eigenvalues -- 6.51532 6.52384 6.53443 6.53876 6.54670 Alpha virt. eigenvalues -- 6.54957 6.56059 6.56703 6.57417 6.57511 Alpha virt. eigenvalues -- 6.58236 6.59341 6.60465 6.60611 6.61671 Alpha virt. eigenvalues -- 6.62655 6.63180 6.63449 6.63914 6.65067 Alpha virt. eigenvalues -- 6.66340 6.66796 6.68109 6.68422 6.69283 Alpha virt. eigenvalues -- 6.70019 6.71100 6.71772 6.72041 6.73118 Alpha virt. eigenvalues -- 6.73587 6.74728 6.75794 6.76510 6.77622 Alpha virt. eigenvalues -- 6.78116 6.79629 6.80145 6.82041 6.82738 Alpha virt. eigenvalues -- 6.83704 6.84251 6.84556 6.85163 6.87427 Alpha virt. eigenvalues -- 6.88050 6.89063 6.89865 6.90449 6.91139 Alpha virt. eigenvalues -- 6.92417 6.92986 6.94050 6.94214 6.96715 Alpha virt. eigenvalues -- 6.96991 6.98835 6.99323 7.00331 7.01586 Alpha virt. eigenvalues -- 7.02409 7.02854 7.04030 7.05503 7.05979 Alpha virt. eigenvalues -- 7.06991 7.08275 7.09013 7.09410 7.09974 Alpha virt. eigenvalues -- 7.10291 7.10972 7.11667 7.11864 7.12757 Alpha virt. eigenvalues -- 7.13015 7.14337 7.14788 7.15585 7.16836 Alpha virt. eigenvalues -- 7.17238 7.17673 7.18846 7.20054 7.20472 Alpha virt. eigenvalues -- 7.21290 7.21923 7.22532 7.25626 7.26236 Alpha virt. eigenvalues -- 7.27152 7.27268 7.28554 7.30675 7.31081 Alpha virt. eigenvalues -- 7.32281 7.32998 7.33650 7.34124 7.35721 Alpha virt. eigenvalues -- 7.36707 7.37420 7.38165 7.39348 7.41143 Alpha virt. eigenvalues -- 7.42736 7.43616 7.44893 7.45615 7.47317 Alpha virt. eigenvalues -- 7.47768 7.48607 7.49469 7.50194 7.51260 Alpha virt. eigenvalues -- 7.52903 7.54033 7.55058 7.55291 7.56463 Alpha virt. eigenvalues -- 7.57901 7.58107 7.59863 7.60563 7.62098 Alpha virt. eigenvalues -- 7.62514 7.62918 7.64889 7.65311 7.66295 Alpha virt. eigenvalues -- 7.68389 7.69256 7.70879 7.71338 7.72046 Alpha virt. eigenvalues -- 7.73852 7.74804 7.75895 7.76513 7.77199 Alpha virt. eigenvalues -- 7.77932 7.78439 7.78916 7.79526 7.81439 Alpha virt. eigenvalues -- 7.81494 7.81912 7.82979 7.83207 7.83482 Alpha virt. eigenvalues -- 7.84296 7.86450 7.87410 7.87556 7.88134 Alpha virt. eigenvalues -- 7.88845 7.89571 7.90381 7.91118 7.91754 Alpha virt. eigenvalues -- 7.92309 7.92913 7.93525 7.94974 7.96758 Alpha virt. eigenvalues -- 7.97575 7.97955 7.98825 7.99168 7.99718 Alpha virt. eigenvalues -- 8.00195 8.01335 8.01480 8.03136 8.03666 Alpha virt. eigenvalues -- 8.04049 8.04994 8.06150 8.06991 8.07275 Alpha virt. eigenvalues -- 8.08562 8.10330 8.11169 8.12204 8.12490 Alpha virt. eigenvalues -- 8.13611 8.14390 8.15367 8.15667 8.16877 Alpha virt. eigenvalues -- 8.17078 8.18596 8.19438 8.19482 8.20969 Alpha virt. eigenvalues -- 8.21614 8.22316 8.22895 8.24706 8.25724 Alpha virt. eigenvalues -- 8.27397 8.28748 8.29841 8.30067 8.30507 Alpha virt. eigenvalues -- 8.30827 8.31968 8.32892 8.33149 8.33902 Alpha virt. eigenvalues -- 8.35272 8.35903 8.37540 8.38205 8.38616 Alpha virt. eigenvalues -- 8.39483 8.40653 8.41230 8.41502 8.43710 Alpha virt. eigenvalues -- 8.44545 8.46654 8.47798 8.48087 8.49262 Alpha virt. eigenvalues -- 8.50672 8.51783 8.52314 8.53468 8.55395 Alpha virt. eigenvalues -- 8.56005 8.56601 8.58784 8.59593 8.60003 Alpha virt. eigenvalues -- 8.60854 8.61056 8.61960 8.63884 8.64078 Alpha virt. eigenvalues -- 8.64692 8.65081 8.65745 8.66207 8.67301 Alpha virt. eigenvalues -- 8.67642 8.67941 8.69186 8.69486 8.70566 Alpha virt. eigenvalues -- 8.71499 8.71830 8.72867 8.73405 8.73603 Alpha virt. eigenvalues -- 8.74742 8.75208 8.75852 8.76768 8.77697 Alpha virt. eigenvalues -- 8.78094 8.79080 8.80128 8.81228 8.81392 Alpha virt. eigenvalues -- 8.82606 8.84240 8.84978 8.86921 8.87186 Alpha virt. eigenvalues -- 8.88026 8.89564 8.90829 8.91554 8.93144 Alpha virt. eigenvalues -- 8.93854 8.95390 8.95548 8.97788 8.98405 Alpha virt. eigenvalues -- 9.01052 9.02181 9.02252 9.04116 9.04814 Alpha virt. eigenvalues -- 9.06107 9.06812 9.08006 9.09185 9.11368 Alpha virt. eigenvalues -- 9.12511 9.12692 9.14849 9.15440 9.17287 Alpha virt. eigenvalues -- 9.17872 9.18426 9.20870 9.22981 9.23240 Alpha virt. eigenvalues -- 9.23853 9.24027 9.24975 9.26436 9.27694 Alpha virt. eigenvalues -- 9.27780 9.28845 9.31282 9.32803 9.33921 Alpha virt. eigenvalues -- 9.35419 9.36958 9.38828 9.40600 9.41235 Alpha virt. eigenvalues -- 9.41940 9.43440 9.43936 9.46001 9.49319 Alpha virt. eigenvalues -- 9.50565 9.55896 9.60028 9.64602 9.66082 Alpha virt. eigenvalues -- 9.70370 9.74480 9.75470 9.79211 9.80765 Alpha virt. eigenvalues -- 9.82172 9.83704 9.85235 9.86840 9.87985 Alpha virt. eigenvalues -- 9.88372 9.88669 9.89279 9.91307 9.92726 Alpha virt. eigenvalues -- 9.94150 9.95627 9.97057 9.99105 10.01784 Alpha virt. eigenvalues -- 10.02400 10.03560 10.05073 10.06176 10.08291 Alpha virt. eigenvalues -- 10.09123 10.10575 10.12247 10.12638 10.14770 Alpha virt. eigenvalues -- 10.15728 10.17552 10.18966 10.19712 10.20754 Alpha virt. eigenvalues -- 10.22238 10.23279 10.25389 10.25995 10.26700 Alpha virt. eigenvalues -- 10.27560 10.28178 10.29101 10.32121 10.32809 Alpha virt. eigenvalues -- 10.34885 10.35814 10.36541 10.37868 10.39537 Alpha virt. eigenvalues -- 10.41258 10.42682 10.43978 10.52365 10.55339 Alpha virt. eigenvalues -- 10.65291 10.65638 10.68958 10.73222 10.74611 Alpha virt. eigenvalues -- 10.82038 10.97093 11.28273 11.44597 11.49666 Alpha virt. eigenvalues -- 11.73267 11.79253 11.98955 12.06127 12.31903 Alpha virt. eigenvalues -- 12.36137 12.57657 12.64610 12.67315 12.68455 Alpha virt. eigenvalues -- 12.69615 12.72419 12.74476 13.00845 13.10058 Alpha virt. eigenvalues -- 13.15738 13.19765 13.20264 13.22340 13.24575 Alpha virt. eigenvalues -- 13.26111 13.26333 13.27704 13.31426 13.32070 Alpha virt. eigenvalues -- 13.86304 14.07261 14.39674 16.68265 28.96254 Alpha virt. eigenvalues -- 29.02946 29.09276 29.09741 29.12185 29.13266 Alpha virt. eigenvalues -- 29.18133 29.18870 29.20559 29.21689 29.38056 Alpha virt. eigenvalues -- 48.38058 148.04483 148.09776 148.16815 148.18461 Alpha virt. eigenvalues -- 148.19515 148.24484 148.30262 148.30386 148.31530 Alpha virt. eigenvalues -- 148.32039 148.54454 253.41676 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.669496 0.428397 0.368186 0.117409 -0.098174 0.000910 2 H 0.428397 0.797721 -0.079167 -0.116957 -0.040730 0.030448 3 H 0.368186 -0.079167 0.744609 -0.041140 0.017080 -0.016072 4 C 0.117409 -0.116957 -0.041140 6.093018 0.405962 0.046295 5 H -0.098174 -0.040730 0.017080 0.405962 0.939650 -0.083368 6 C 0.000910 0.030448 -0.016072 0.046295 -0.083368 5.514014 7 C 0.047760 0.013258 -0.009711 -0.077856 -0.118142 0.048387 8 H 0.015075 0.008979 -0.007882 -0.111523 -0.032581 0.323313 9 C 0.010803 -0.002801 0.011407 -0.140457 0.009957 0.345645 10 C 0.004373 -0.000817 -0.001266 -0.031738 -0.002341 0.308791 11 H 0.011065 0.018630 -0.001643 -0.118802 -0.017798 0.033079 12 C -0.004541 0.006070 -0.005214 -0.067304 0.012532 0.000309 13 C -0.002114 0.002250 -0.001759 -0.022997 -0.006898 -0.005427 14 H -0.000300 -0.000106 0.001291 0.011542 -0.000738 -0.047103 15 H -0.005090 0.000703 -0.003565 0.009951 -0.000607 -0.040334 16 C -0.000175 0.000092 -0.002416 -0.001920 -0.004347 -0.080964 17 H 0.000865 0.000185 -0.000100 -0.006037 0.003870 -0.049935 18 H -0.001424 0.000042 -0.000061 0.015192 0.001904 -0.042333 19 C -0.000511 -0.001525 0.001761 0.007690 -0.005853 -0.110689 20 H -0.005073 0.000314 -0.000947 0.005654 -0.000448 -0.005687 21 H 0.000758 0.000517 -0.000835 0.009665 -0.001399 -0.000463 22 H 0.000037 0.000402 -0.000155 -0.005897 0.007247 -0.000339 23 H -0.000260 -0.000155 0.000065 0.010890 -0.000169 -0.002619 24 H 0.000367 0.000001 0.000264 -0.005178 0.000154 0.013680 25 C -0.001248 -0.000093 0.000233 0.015142 0.000752 -0.008808 26 H -0.000011 -0.000078 0.000054 0.000547 0.001111 0.005853 27 H -0.000178 -0.000048 0.000045 0.002454 0.000228 -0.004529 28 H 0.000103 0.000013 -0.000027 -0.001448 -0.000130 -0.002146 29 O 0.376673 -0.073345 -0.038100 -0.141351 -0.032786 -0.018053 30 H -0.045251 -0.016213 0.016862 -0.012260 0.006947 -0.000827 7 8 9 10 11 12 1 C 0.047760 0.015075 0.010803 0.004373 0.011065 -0.004541 2 H 0.013258 0.008979 -0.002801 -0.000817 0.018630 0.006070 3 H -0.009711 -0.007882 0.011407 -0.001266 -0.001643 -0.005214 4 C -0.077856 -0.111523 -0.140457 -0.031738 -0.118802 -0.067304 5 H -0.118142 -0.032581 0.009957 -0.002341 -0.017798 0.012532 6 C 0.048387 0.323313 0.345645 0.308791 0.033079 0.000309 7 C 5.551685 0.039017 0.020961 -0.026170 0.352570 0.351007 8 H 0.039017 0.762128 -0.021138 -0.040235 0.001643 0.000735 9 C 0.020961 -0.021138 4.838990 -0.064702 0.000911 -0.053621 10 C -0.026170 -0.040235 -0.064702 4.834414 -0.006741 0.002051 11 H 0.352570 0.001643 0.000911 -0.006741 0.791564 -0.037668 12 C 0.351007 0.000735 -0.053621 0.002051 -0.037668 4.821110 13 C 0.306304 -0.005058 -0.005527 -0.044058 -0.050506 -0.058696 14 H 0.000093 -0.005080 0.382193 -0.007367 0.000477 0.011251 15 H -0.007647 -0.004621 0.377182 0.011570 -0.000917 -0.006312 16 C -0.078460 0.012128 0.357145 -0.006422 0.011650 0.351952 17 H 0.001098 0.000731 0.012068 0.383762 0.000115 0.000034 18 H -0.004246 -0.007726 -0.006362 0.388127 0.000219 0.000436 19 C -0.094546 0.009642 -0.000635 0.352232 0.010556 -0.003715 20 H -0.041343 -0.000903 -0.011123 0.000502 -0.004910 0.384840 21 H -0.048026 0.000515 0.012336 0.000124 -0.004041 0.382172 22 H -0.052296 -0.000123 0.000005 -0.009128 -0.002111 0.012096 23 H -0.041129 0.000291 0.000526 0.011917 -0.003522 -0.007105 24 H 0.014234 -0.000412 -0.041719 -0.002313 -0.000560 -0.043085 25 C -0.007887 -0.004784 -0.060843 -0.060559 -0.002267 -0.061249 26 H 0.006412 -0.002003 -0.002456 -0.035265 -0.001730 -0.001953 27 H -0.006358 0.000060 0.012686 0.012059 -0.000769 -0.006048 28 H -0.000140 -0.000080 -0.007616 -0.007067 0.000394 0.011831 29 O 0.023357 0.050517 0.007941 -0.000386 0.001395 -0.001222 30 H 0.000041 -0.000964 0.001497 -0.001368 0.000309 -0.000430 13 14 15 16 17 18 1 C -0.002114 -0.000300 -0.005090 -0.000175 0.000865 -0.001424 2 H 0.002250 -0.000106 0.000703 0.000092 0.000185 0.000042 3 H -0.001759 0.001291 -0.003565 -0.002416 -0.000100 -0.000061 4 C -0.022997 0.011542 0.009951 -0.001920 -0.006037 0.015192 5 H -0.006898 -0.000738 -0.000607 -0.004347 0.003870 0.001904 6 C -0.005427 -0.047103 -0.040334 -0.080964 -0.049935 -0.042333 7 C 0.306304 0.000093 -0.007647 -0.078460 0.001098 -0.004246 8 H -0.005058 -0.005080 -0.004621 0.012128 0.000731 -0.007726 9 C -0.005527 0.382193 0.377182 0.357145 0.012068 -0.006362 10 C -0.044058 -0.007367 0.011570 -0.006422 0.383762 0.388127 11 H -0.050506 0.000477 -0.000917 0.011650 0.000115 0.000219 12 C -0.058696 0.011251 -0.006312 0.351952 0.000034 0.000436 13 C 4.825484 -0.000608 0.000869 -0.007824 -0.011696 0.013872 14 H -0.000608 0.708265 -0.039392 -0.049200 -0.000037 0.006059 15 H 0.000869 -0.039392 0.706535 -0.046513 -0.000917 0.000123 16 C -0.007824 -0.049200 -0.046513 5.297206 -0.000870 -0.005631 17 H -0.011696 -0.000037 -0.000917 -0.000870 0.699646 -0.034072 18 H 0.013872 0.006059 0.000123 -0.005631 -0.034072 0.695157 19 C 0.358844 -0.003576 -0.000339 -0.082639 -0.042297 -0.053998 20 H 0.011888 -0.000648 0.006455 -0.044819 -0.000025 0.000028 21 H -0.004751 -0.000970 -0.000196 -0.049562 0.000008 -0.000049 22 H 0.387449 -0.000048 0.000023 -0.001395 0.007380 -0.000544 23 H 0.386288 0.000024 -0.000034 -0.003325 -0.000554 -0.000878 24 H -0.002694 -0.002169 -0.003488 0.342863 0.000346 -0.000611 25 C -0.057866 -0.010310 0.012915 0.354446 0.012119 -0.007168 26 H -0.037767 -0.000644 0.000336 0.009738 -0.005580 -0.001961 27 H -0.007098 -0.000275 -0.000812 -0.047982 -0.000900 -0.000165 28 H 0.011324 0.007771 -0.000360 -0.045300 -0.000283 0.007130 29 O -0.001487 0.000216 -0.000031 0.000267 0.000666 -0.000350 30 H -0.000211 0.000143 -0.000530 0.000036 0.000040 -0.000037 19 20 21 22 23 24 1 C -0.000511 -0.005073 0.000758 0.000037 -0.000260 0.000367 2 H -0.001525 0.000314 0.000517 0.000402 -0.000155 0.000001 3 H 0.001761 -0.000947 -0.000835 -0.000155 0.000065 0.000264 4 C 0.007690 0.005654 0.009665 -0.005897 0.010890 -0.005178 5 H -0.005853 -0.000448 -0.001399 0.007247 -0.000169 0.000154 6 C -0.110689 -0.005687 -0.000463 -0.000339 -0.002619 0.013680 7 C -0.094546 -0.041343 -0.048026 -0.052296 -0.041129 0.014234 8 H 0.009642 -0.000903 0.000515 -0.000123 0.000291 -0.000412 9 C -0.000635 -0.011123 0.012336 0.000005 0.000526 -0.041719 10 C 0.352232 0.000502 0.000124 -0.009128 0.011917 -0.002313 11 H 0.010556 -0.004910 -0.004041 -0.002111 -0.003522 -0.000560 12 C -0.003715 0.384840 0.382172 0.012096 -0.007105 -0.043085 13 C 0.358844 0.011888 -0.004751 0.387449 0.386288 -0.002694 14 H -0.003576 -0.000648 -0.000970 -0.000048 0.000024 -0.002169 15 H -0.000339 0.006455 -0.000196 0.000023 -0.000034 -0.003488 16 C -0.082639 -0.044819 -0.049562 -0.001395 -0.003325 0.342863 17 H -0.042297 -0.000025 0.000008 0.007380 -0.000554 0.000346 18 H -0.053998 0.000028 -0.000049 -0.000544 -0.000878 -0.000611 19 C 5.340224 -0.000063 -0.005356 -0.044957 -0.049510 0.010411 20 H -0.000063 0.700124 -0.035512 -0.000849 -0.000125 -0.003775 21 H -0.005356 -0.035512 0.701894 -0.000083 0.006733 -0.002369 22 H -0.044957 -0.000849 -0.000083 0.700372 -0.034941 0.000324 23 H -0.049510 -0.000125 0.006733 -0.034941 0.694247 -0.000426 24 H 0.010411 -0.003775 -0.002369 0.000324 -0.000426 0.756997 25 C 0.362620 0.012517 -0.009654 0.012246 -0.009081 -0.044310 26 H 0.329720 0.000357 -0.000684 -0.004660 -0.002514 -0.001142 27 H -0.046458 -0.000261 0.007546 -0.000444 0.007622 -0.002991 28 H -0.047456 -0.000807 -0.000352 -0.000814 -0.000348 -0.002887 29 O -0.000297 -0.000300 -0.000019 -0.000136 0.000041 0.000056 30 H 0.000245 -0.000119 -0.000011 -0.000054 0.000005 0.000006 25 26 27 28 29 30 1 C -0.001248 -0.000011 -0.000178 0.000103 0.376673 -0.045251 2 H -0.000093 -0.000078 -0.000048 0.000013 -0.073345 -0.016213 3 H 0.000233 0.000054 0.000045 -0.000027 -0.038100 0.016862 4 C 0.015142 0.000547 0.002454 -0.001448 -0.141351 -0.012260 5 H 0.000752 0.001111 0.000228 -0.000130 -0.032786 0.006947 6 C -0.008808 0.005853 -0.004529 -0.002146 -0.018053 -0.000827 7 C -0.007887 0.006412 -0.006358 -0.000140 0.023357 0.000041 8 H -0.004784 -0.002003 0.000060 -0.000080 0.050517 -0.000964 9 C -0.060843 -0.002456 0.012686 -0.007616 0.007941 0.001497 10 C -0.060559 -0.035265 0.012059 -0.007067 -0.000386 -0.001368 11 H -0.002267 -0.001730 -0.000769 0.000394 0.001395 0.000309 12 C -0.061249 -0.001953 -0.006048 0.011831 -0.001222 -0.000430 13 C -0.057866 -0.037767 -0.007098 0.011324 -0.001487 -0.000211 14 H -0.010310 -0.000644 -0.000275 0.007771 0.000216 0.000143 15 H 0.012915 0.000336 -0.000812 -0.000360 -0.000031 -0.000530 16 C 0.354446 0.009738 -0.047982 -0.045300 0.000267 0.000036 17 H 0.012119 -0.005580 -0.000900 -0.000283 0.000666 0.000040 18 H -0.007168 -0.001961 -0.000165 0.007130 -0.000350 -0.000037 19 C 0.362620 0.329720 -0.046458 -0.047456 -0.000297 0.000245 20 H 0.012517 0.000357 -0.000261 -0.000807 -0.000300 -0.000119 21 H -0.009654 -0.000684 0.007546 -0.000352 -0.000019 -0.000011 22 H 0.012246 -0.004660 -0.000444 -0.000814 -0.000136 -0.000054 23 H -0.009081 -0.002514 0.007622 -0.000348 0.000041 0.000005 24 H -0.044310 -0.001142 -0.002991 -0.002887 0.000056 0.000006 25 C 4.809738 -0.043742 0.385057 0.384728 -0.000160 -0.000001 26 H -0.043742 0.774815 -0.002024 -0.003795 -0.000032 -0.000000 27 H 0.385057 -0.002024 0.698511 -0.033842 -0.000002 0.000001 28 H 0.384728 -0.003795 -0.033842 0.696547 0.000009 0.000001 29 O -0.000160 -0.000032 -0.000002 0.000009 8.026814 0.303705 30 H -0.000001 -0.000000 0.000001 0.000001 0.303705 0.521428 Mulliken charges: 1 1 C 0.112072 2 H 0.024013 3 H 0.048205 4 C 0.151454 5 H 0.039114 6 C -0.151028 7 C -0.162226 8 H 0.020339 9 C 0.016745 10 C 0.038021 11 H 0.019410 12 C 0.009739 13 C 0.030470 14 H 0.039246 15 H 0.035042 16 C -0.177760 17 H 0.030369 18 H 0.039326 19 C -0.189527 20 H 0.035059 21 H 0.042063 22 H 0.031396 23 H 0.038045 24 H 0.020426 25 C 0.027517 26 H 0.019098 27 H 0.034917 28 H 0.035047 29 O -0.483600 30 H 0.227010 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.184291 4 C 0.190567 6 C -0.130689 7 C -0.142817 9 C 0.091033 10 C 0.107716 12 C 0.086860 13 C 0.099911 16 C -0.157333 19 C -0.170430 25 C 0.097481 29 O -0.256590 Electronic spatial extent (au): = 1826.2198 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1682 Y= -0.2683 Z= -1.4803 Tot= 1.9047 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.1278 YY= -75.0943 ZZ= -74.6400 XY= -0.1566 XZ= -5.8060 YZ= -1.4542 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8405 YY= 2.1931 ZZ= 2.6474 XY= -0.1566 XZ= -5.8060 YZ= -1.4542 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.9025 YYY= 1.9892 ZZZ= -0.6019 XYY= 7.2105 XXY= 1.5127 XXZ= -21.5129 XZZ= 9.1725 YZZ= 1.3094 YYZ= -0.8464 XYZ= -6.1257 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1467.8730 YYYY= -585.0236 ZZZZ= -558.9273 XXXY= 20.2578 XXXZ= -75.8823 YYYX= 9.7216 YYYZ= 2.2915 ZZZX= -7.6222 ZZZY= -5.3470 XXYY= -305.0926 XXZZ= -304.1194 YYZZ= -185.0383 XXYZ= -17.3145 YYXZ= -5.5626 ZZXY= 1.3779 N-N= 8.022223448354D+02 E-N=-2.779045773868D+03 KE= 5.029185073910D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 73920 NPrTT= 170229 LenC2= 69478 LenP2D= 128403. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000675952 0.000723372 0.000011666 2 1 -0.000015077 -0.000214945 -0.000040405 3 1 0.000087413 0.000075727 -0.000021509 4 6 -0.000161993 -0.000252970 0.000270010 5 1 0.000004419 0.000106691 -0.000150921 6 6 0.000090191 0.000193952 -0.000006748 7 6 -0.000011104 0.000138472 -0.000033428 8 1 0.000043944 -0.000132861 0.000032210 9 6 0.000028568 -0.000094093 -0.000040301 10 6 -0.000034945 -0.000117867 0.000054183 11 1 -0.000006359 -0.000059539 -0.000028444 12 6 -0.000013142 0.000033161 0.000007621 13 6 -0.000022031 -0.000048361 0.000071525 14 1 0.000050545 -0.000024166 0.000003090 15 1 -0.000015934 0.000110051 -0.000015828 16 6 0.000006180 0.000058495 -0.000001479 17 1 -0.000028632 0.000059160 0.000000742 18 1 0.000025421 0.000016145 -0.000054922 19 6 0.000001524 0.000040184 -0.000003409 20 1 -0.000022435 -0.000016314 -0.000018388 21 1 0.000023529 -0.000033484 0.000014744 22 1 -0.000033422 -0.000020106 -0.000037206 23 1 0.000000722 0.000020145 -0.000051075 24 1 -0.000004186 -0.000009425 -0.000011528 25 6 0.000039107 -0.000030843 -0.000015417 26 1 -0.000011836 -0.000018458 -0.000002823 27 1 -0.000037996 0.000030478 0.000021792 28 1 -0.000020802 -0.000042432 -0.000017159 29 8 -0.000652519 -0.000389483 -0.000211741 30 1 0.000014898 -0.000100686 0.000275147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000723372 RMS 0.000153644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000786697 RMS 0.000067705 Search for a local minimum. Step number 1 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00442 0.00974 0.00982 0.00988 0.01109 Eigenvalues --- 0.01131 0.01153 0.01289 0.02689 0.02706 Eigenvalues --- 0.03806 0.03835 0.03933 0.04089 0.04556 Eigenvalues --- 0.04561 0.04638 0.04655 0.04685 0.04692 Eigenvalues --- 0.04722 0.04725 0.04764 0.04854 0.04907 Eigenvalues --- 0.05197 0.05204 0.05713 0.06019 0.06078 Eigenvalues --- 0.06130 0.07172 0.07240 0.07366 0.07795 Eigenvalues --- 0.07813 0.07815 0.07827 0.07840 0.07999 Eigenvalues --- 0.08352 0.08548 0.08664 0.09095 0.09101 Eigenvalues --- 0.11729 0.11792 0.14005 0.14526 0.15740 Eigenvalues --- 0.16000 0.22020 0.24503 0.25308 0.25403 Eigenvalues --- 0.25813 0.25898 0.26157 0.26390 0.26482 Eigenvalues --- 0.28717 0.28733 0.28815 0.28871 0.29937 Eigenvalues --- 0.34021 0.34243 0.34517 0.34518 0.34525 Eigenvalues --- 0.34529 0.34532 0.34536 0.34541 0.34543 Eigenvalues --- 0.34553 0.34615 0.34622 0.34688 0.34699 Eigenvalues --- 0.34780 0.35135 0.40926 0.55160 RFO step: Lambda=-5.49684131D-06 EMin= 4.41816080D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00174019 RMS(Int)= 0.00000301 Iteration 2 RMS(Cart)= 0.00000359 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06922 0.00017 0.00000 0.00051 0.00051 2.06973 R2 2.05457 -0.00006 0.00000 -0.00017 -0.00017 2.05440 R3 2.88089 0.00007 0.00000 0.00023 0.00023 2.88112 R4 2.70314 -0.00079 0.00000 -0.00192 -0.00192 2.70122 R5 2.07295 0.00018 0.00000 0.00053 0.00053 2.07348 R6 2.91341 -0.00007 0.00000 -0.00026 -0.00026 2.91315 R7 2.91468 0.00002 0.00000 0.00007 0.00007 2.91475 R8 2.06033 -0.00005 0.00000 -0.00015 -0.00015 2.06018 R9 2.90389 -0.00007 0.00000 -0.00022 -0.00022 2.90366 R10 2.90315 0.00004 0.00000 0.00011 0.00011 2.90326 R11 2.06447 0.00006 0.00000 0.00016 0.00016 2.06463 R12 2.90564 -0.00000 0.00000 -0.00001 -0.00001 2.90564 R13 2.90296 0.00002 0.00000 0.00009 0.00009 2.90305 R14 2.06407 -0.00003 0.00000 -0.00010 -0.00010 2.06397 R15 2.06166 -0.00007 0.00000 -0.00019 -0.00019 2.06146 R16 2.90203 0.00003 0.00000 0.00008 0.00008 2.90212 R17 2.06467 0.00002 0.00000 0.00005 0.00005 2.06472 R18 2.06435 -0.00003 0.00000 -0.00009 -0.00009 2.06426 R19 2.90235 0.00001 0.00000 0.00009 0.00009 2.90244 R20 2.90228 -0.00001 0.00000 0.00000 0.00000 2.90228 R21 2.06185 -0.00002 0.00000 -0.00005 -0.00005 2.06179 R22 2.06424 0.00000 0.00000 0.00001 0.00001 2.06425 R23 2.90238 0.00002 0.00000 0.00004 0.00004 2.90242 R24 2.06426 0.00001 0.00000 0.00004 0.00004 2.06430 R25 2.06442 -0.00000 0.00000 -0.00001 -0.00001 2.06441 R26 2.06293 -0.00000 0.00000 -0.00001 -0.00001 2.06292 R27 2.90207 0.00000 0.00000 0.00001 0.00001 2.90208 R28 2.90226 0.00000 0.00000 -0.00001 -0.00001 2.90225 R29 2.06305 0.00000 0.00000 0.00001 0.00001 2.06306 R30 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R31 2.06453 -0.00003 0.00000 -0.00009 -0.00009 2.06445 R32 1.81691 -0.00029 0.00000 -0.00052 -0.00052 1.81638 A1 1.87407 -0.00003 0.00000 -0.00047 -0.00047 1.87360 A2 1.90547 0.00001 0.00000 0.00085 0.00085 1.90632 A3 1.92253 0.00011 0.00000 0.00189 0.00189 1.92442 A4 1.95120 0.00003 0.00000 -0.00051 -0.00051 1.95069 A5 1.83430 -0.00013 0.00000 -0.00196 -0.00196 1.83234 A6 1.97307 0.00001 0.00000 0.00012 0.00012 1.97319 A7 1.85276 0.00002 0.00000 0.00014 0.00014 1.85289 A8 1.99103 -0.00012 0.00000 -0.00084 -0.00084 1.99019 A9 1.96306 0.00011 0.00000 0.00102 0.00102 1.96408 A10 1.87917 -0.00001 0.00000 -0.00060 -0.00060 1.87857 A11 1.87197 -0.00003 0.00000 -0.00009 -0.00009 1.87188 A12 1.89981 0.00002 0.00000 0.00032 0.00032 1.90012 A13 1.90474 -0.00002 0.00000 -0.00049 -0.00049 1.90426 A14 1.93237 -0.00001 0.00000 -0.00044 -0.00044 1.93193 A15 1.89579 -0.00000 0.00000 0.00009 0.00009 1.89589 A16 1.91397 -0.00001 0.00000 -0.00035 -0.00035 1.91362 A17 1.91462 0.00005 0.00000 0.00122 0.00122 1.91584 A18 1.90222 -0.00000 0.00000 -0.00001 -0.00001 1.90221 A19 1.90647 0.00002 0.00000 0.00034 0.00034 1.90682 A20 1.93315 -0.00003 0.00000 -0.00028 -0.00028 1.93287 A21 1.89795 0.00003 0.00000 0.00029 0.00029 1.89823 A22 1.91311 -0.00001 0.00000 -0.00017 -0.00017 1.91295 A23 1.91134 -0.00001 0.00000 -0.00005 -0.00005 1.91129 A24 1.90166 -0.00000 0.00000 -0.00013 -0.00013 1.90152 A25 1.90866 -0.00000 0.00000 -0.00010 -0.00010 1.90856 A26 1.93429 -0.00003 0.00000 -0.00033 -0.00033 1.93396 A27 1.91708 0.00000 0.00000 0.00013 0.00013 1.91721 A28 1.86087 -0.00003 0.00000 -0.00051 -0.00051 1.86036 A29 1.91910 0.00001 0.00000 0.00012 0.00012 1.91922 A30 1.92311 0.00005 0.00000 0.00067 0.00067 1.92377 A31 1.91915 0.00002 0.00000 0.00024 0.00024 1.91939 A32 1.91809 -0.00000 0.00000 0.00007 0.00007 1.91816 A33 1.91691 0.00002 0.00000 0.00015 0.00015 1.91707 A34 1.86964 -0.00003 0.00000 -0.00061 -0.00061 1.86903 A35 1.92081 -0.00001 0.00000 0.00003 0.00003 1.92085 A36 1.91875 0.00001 0.00000 0.00010 0.00010 1.91885 A37 1.91500 0.00000 0.00000 -0.00007 -0.00007 1.91493 A38 1.93517 -0.00000 0.00000 -0.00003 -0.00003 1.93514 A39 1.90871 0.00001 0.00000 0.00016 0.00016 1.90887 A40 1.92297 -0.00000 0.00000 0.00007 0.00007 1.92304 A41 1.91916 0.00002 0.00000 0.00020 0.00020 1.91936 A42 1.86220 -0.00002 0.00000 -0.00034 -0.00034 1.86186 A43 1.91570 -0.00003 0.00000 -0.00002 -0.00002 1.91568 A44 1.91896 0.00002 0.00000 0.00015 0.00015 1.91911 A45 1.91742 0.00002 0.00000 0.00024 0.00024 1.91766 A46 1.92166 0.00001 0.00000 0.00005 0.00005 1.92171 A47 1.91913 0.00001 0.00000 0.00010 0.00010 1.91923 A48 1.87055 -0.00003 0.00000 -0.00053 -0.00053 1.87002 A49 1.90811 -0.00001 0.00000 0.00005 0.00005 1.90815 A50 1.91351 0.00000 0.00000 0.00010 0.00010 1.91361 A51 1.90819 0.00003 0.00000 0.00012 0.00012 1.90831 A52 1.91210 -0.00000 0.00000 -0.00011 -0.00011 1.91199 A53 1.90868 -0.00001 0.00000 -0.00009 -0.00009 1.90859 A54 1.91321 -0.00001 0.00000 -0.00007 -0.00007 1.91314 A55 1.91003 0.00000 0.00000 0.00007 0.00007 1.91010 A56 1.90782 -0.00001 0.00000 -0.00000 -0.00000 1.90782 A57 1.91318 0.00001 0.00000 0.00019 0.00019 1.91337 A58 1.90680 0.00001 0.00000 -0.00014 -0.00014 1.90666 A59 1.91204 -0.00001 0.00000 -0.00007 -0.00007 1.91197 A60 1.91391 -0.00000 0.00000 -0.00005 -0.00005 1.91386 A61 1.91341 -0.00001 0.00000 -0.00001 -0.00001 1.91340 A62 1.92013 0.00002 0.00000 0.00028 0.00028 1.92041 A63 1.91940 0.00000 0.00000 0.00002 0.00002 1.91943 A64 1.92004 0.00000 0.00000 0.00011 0.00011 1.92015 A65 1.91991 0.00001 0.00000 0.00005 0.00005 1.91996 A66 1.87061 -0.00003 0.00000 -0.00046 -0.00046 1.87015 A67 1.89016 0.00013 0.00000 0.00082 0.00082 1.89098 D1 -1.15613 -0.00007 0.00000 0.00194 0.00194 -1.15419 D2 3.06068 -0.00001 0.00000 0.00307 0.00307 3.06374 D3 0.88598 -0.00004 0.00000 0.00247 0.00247 0.88845 D4 3.05606 -0.00006 0.00000 0.00229 0.00229 3.05836 D5 0.98968 0.00000 0.00000 0.00342 0.00342 0.99310 D6 -1.18501 -0.00002 0.00000 0.00282 0.00282 -1.18219 D7 0.99031 0.00008 0.00000 0.00508 0.00508 0.99539 D8 -1.07607 0.00015 0.00000 0.00621 0.00621 -1.06986 D9 3.03242 0.00012 0.00000 0.00561 0.00561 3.03803 D10 1.12339 0.00004 0.00000 0.00032 0.00032 1.12371 D11 3.13702 -0.00001 0.00000 -0.00038 -0.00039 3.13663 D12 -1.01356 -0.00006 0.00000 -0.00226 -0.00226 -1.01582 D13 0.91062 -0.00008 0.00000 -0.00163 -0.00163 0.90899 D14 -1.19767 -0.00005 0.00000 -0.00060 -0.00060 -1.19827 D15 2.99742 -0.00004 0.00000 -0.00038 -0.00038 2.99704 D16 -1.14063 -0.00003 0.00000 -0.00091 -0.00091 -1.14154 D17 3.03426 0.00000 0.00000 0.00012 0.00012 3.03439 D18 0.94617 0.00001 0.00000 0.00034 0.00034 0.94651 D19 3.11869 -0.00000 0.00000 -0.00064 -0.00064 3.11805 D20 1.01040 0.00003 0.00000 0.00038 0.00038 1.01078 D21 -1.07769 0.00004 0.00000 0.00060 0.00060 -1.07709 D22 -0.89623 -0.00004 0.00000 -0.00032 -0.00032 -0.89655 D23 1.21261 -0.00006 0.00000 -0.00048 -0.00048 1.21214 D24 -2.98134 -0.00007 0.00000 -0.00063 -0.00063 -2.98198 D25 1.13441 0.00002 0.00000 0.00036 0.00036 1.13477 D26 -3.03993 0.00000 0.00000 0.00020 0.00020 -3.03973 D27 -0.95071 0.00000 0.00000 0.00005 0.00005 -0.95066 D28 -3.12029 0.00001 0.00000 -0.00023 -0.00023 -3.12051 D29 -1.01144 -0.00001 0.00000 -0.00039 -0.00039 -1.01183 D30 1.07778 -0.00001 0.00000 -0.00054 -0.00054 1.07724 D31 3.13789 -0.00003 0.00000 -0.00027 -0.00027 3.13763 D32 1.09136 0.00003 0.00000 0.00061 0.00061 1.09197 D33 -1.03773 -0.00001 0.00000 -0.00010 -0.00010 -1.03784 D34 1.03509 0.00001 0.00000 0.00085 0.00085 1.03594 D35 -1.01145 0.00007 0.00000 0.00172 0.00172 -1.00972 D36 -3.14054 0.00002 0.00000 0.00102 0.00102 -3.13953 D37 -1.06106 -0.00004 0.00000 -0.00043 -0.00043 -1.06149 D38 -3.10760 0.00002 0.00000 0.00045 0.00045 -3.10715 D39 1.04649 -0.00003 0.00000 -0.00026 -0.00026 1.04623 D40 -1.05641 -0.00002 0.00000 -0.00060 -0.00060 -1.05702 D41 -3.11036 0.00001 0.00000 -0.00004 -0.00004 -3.11040 D42 1.05982 -0.00001 0.00000 -0.00031 -0.00031 1.05952 D43 1.02421 -0.00002 0.00000 -0.00042 -0.00042 1.02379 D44 -1.02974 0.00001 0.00000 0.00014 0.00014 -1.02960 D45 3.14045 -0.00001 0.00000 -0.00013 -0.00013 3.14032 D46 3.11996 -0.00001 0.00000 -0.00012 -0.00012 3.11984 D47 1.06601 0.00002 0.00000 0.00044 0.00044 1.06645 D48 -1.04699 -0.00000 0.00000 0.00018 0.00018 -1.04681 D49 1.03814 -0.00001 0.00000 -0.00011 -0.00011 1.03802 D50 -1.08997 -0.00001 0.00000 -0.00014 -0.00014 -1.09010 D51 -3.13868 0.00002 0.00000 0.00020 0.00020 -3.13848 D52 -3.14015 -0.00001 0.00000 0.00003 0.00003 -3.14012 D53 1.01493 -0.00001 0.00000 0.00001 0.00001 1.01494 D54 -1.03378 0.00001 0.00000 0.00034 0.00034 -1.03344 D55 -1.04887 -0.00003 0.00000 -0.00021 -0.00021 -1.04907 D56 3.10622 -0.00002 0.00000 -0.00023 -0.00023 3.10598 D57 1.05750 -0.00000 0.00000 0.00010 0.00010 1.05760 D58 -1.05765 0.00002 0.00000 0.00046 0.00046 -1.05719 D59 1.05874 0.00003 0.00000 0.00060 0.00060 1.05935 D60 3.11328 0.00001 0.00000 0.00019 0.00019 3.11347 D61 -3.13972 -0.00001 0.00000 -0.00010 -0.00010 -3.13983 D62 -1.02333 -0.00001 0.00000 0.00004 0.00004 -1.02329 D63 1.03120 -0.00003 0.00000 -0.00037 -0.00037 1.03083 D64 1.05108 0.00000 0.00000 0.00021 0.00021 1.05129 D65 -3.11572 0.00001 0.00000 0.00035 0.00035 -3.11536 D66 -1.06118 -0.00001 0.00000 -0.00006 -0.00006 -1.06124 D67 1.04111 0.00001 0.00000 0.00011 0.00011 1.04122 D68 3.13751 -0.00000 0.00000 0.00007 0.00007 3.13758 D69 -1.04787 0.00000 0.00000 0.00012 0.00012 -1.04775 D70 -3.14083 0.00001 0.00000 0.00015 0.00015 -3.14068 D71 -1.04443 -0.00000 0.00000 0.00011 0.00011 -1.04433 D72 1.05337 0.00001 0.00000 0.00016 0.00016 1.05353 D73 -1.09463 0.00001 0.00000 -0.00000 -0.00000 -1.09463 D74 1.00177 0.00000 0.00000 -0.00004 -0.00004 1.00173 D75 3.09958 0.00001 0.00000 0.00001 0.00001 3.09958 D76 -1.03877 -0.00001 0.00000 0.00003 0.00003 -1.03873 D77 1.04887 0.00000 0.00000 -0.00009 -0.00009 1.04877 D78 -3.13607 -0.00000 0.00000 -0.00004 -0.00004 -3.13612 D79 1.07647 0.00001 0.00000 0.00046 0.00046 1.07693 D80 -3.11908 0.00002 0.00000 0.00033 0.00033 -3.11875 D81 -1.02084 0.00002 0.00000 0.00038 0.00038 -1.02045 D82 3.13181 -0.00002 0.00000 -0.00021 -0.00021 3.13160 D83 -1.06374 -0.00001 0.00000 -0.00034 -0.00034 -1.06408 D84 1.03451 -0.00002 0.00000 -0.00029 -0.00029 1.03422 D85 -1.04041 -0.00000 0.00000 0.00010 0.00010 -1.04031 D86 -3.13767 0.00001 0.00000 0.00002 0.00002 -3.13765 D87 1.04827 0.00002 0.00000 0.00022 0.00022 1.04849 D88 1.09496 -0.00001 0.00000 0.00007 0.00007 1.09503 D89 -1.00230 0.00000 0.00000 -0.00002 -0.00002 -1.00232 D90 -3.09954 0.00002 0.00000 0.00019 0.00019 -3.09936 D91 -3.14044 -0.00002 0.00000 -0.00018 -0.00018 -3.14062 D92 1.04548 -0.00001 0.00000 -0.00027 -0.00027 1.04522 D93 -1.05176 0.00000 0.00000 -0.00006 -0.00006 -1.05182 D94 1.03676 -0.00001 0.00000 -0.00020 -0.00020 1.03657 D95 -1.05149 -0.00000 0.00000 -0.00015 -0.00015 -1.05165 D96 3.13477 -0.00000 0.00000 0.00003 0.00003 3.13480 D97 -1.07800 -0.00002 0.00000 -0.00040 -0.00040 -1.07840 D98 3.11693 -0.00001 0.00000 -0.00036 -0.00036 3.11657 D99 1.02001 -0.00001 0.00000 -0.00017 -0.00017 1.01984 D100 -3.13519 0.00001 0.00000 0.00016 0.00016 -3.13503 D101 1.05974 0.00001 0.00000 0.00020 0.00020 1.05994 D102 -1.03718 0.00002 0.00000 0.00039 0.00039 -1.03679 D103 1.04408 -0.00001 0.00000 -0.00013 -0.00013 1.04395 D104 -3.12546 0.00001 0.00000 0.00018 0.00018 -3.12527 D105 -1.06895 -0.00001 0.00000 -0.00020 -0.00020 -1.06915 D106 -1.04455 -0.00001 0.00000 -0.00020 -0.00020 -1.04476 D107 1.06910 0.00001 0.00000 0.00011 0.00011 1.06921 D108 3.12560 -0.00001 0.00000 -0.00027 -0.00027 3.12533 D109 -3.14112 0.00000 0.00000 0.00003 0.00003 -3.14109 D110 -1.02747 0.00002 0.00000 0.00034 0.00034 -1.02713 D111 1.02904 -0.00000 0.00000 -0.00004 -0.00004 1.02900 D112 -1.04445 0.00001 0.00000 0.00014 0.00014 -1.04431 D113 3.12503 -0.00001 0.00000 -0.00027 -0.00027 3.12476 D114 1.06828 0.00001 0.00000 0.00019 0.00019 1.06847 D115 1.04517 0.00001 0.00000 0.00014 0.00014 1.04531 D116 -1.06854 -0.00001 0.00000 -0.00027 -0.00027 -1.06881 D117 -3.12529 0.00001 0.00000 0.00019 0.00019 -3.12510 D118 3.14094 0.00001 0.00000 -0.00006 -0.00006 3.14088 D119 1.02723 -0.00002 0.00000 -0.00047 -0.00047 1.02676 D120 -1.02952 0.00000 0.00000 -0.00001 -0.00001 -1.02953 Item Value Threshold Converged? Maximum Force 0.000787 0.000450 NO RMS Force 0.000068 0.000300 YES Maximum Displacement 0.014987 0.001800 NO RMS Displacement 0.001740 0.001200 NO Predicted change in Energy=-2.748638D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.362441 -0.572948 -0.060570 2 1 0 2.699392 -1.350011 -0.754987 3 1 0 2.229351 -1.042044 0.911083 4 6 0 1.063047 0.033759 -0.578213 5 1 0 1.318302 0.552173 -1.510963 6 6 0 0.430670 1.068718 0.373314 7 6 0 0.007471 -1.036464 -0.923826 8 1 0 1.180622 1.813957 0.639254 9 6 0 -0.093727 0.386550 1.646361 10 6 0 -0.742756 1.747399 -0.349740 11 1 0 0.455558 -1.785345 -1.581145 12 6 0 -0.516233 -1.716796 0.351748 13 6 0 -1.166727 -0.357484 -1.645105 14 1 0 -0.532658 1.138758 2.305479 15 1 0 0.722720 -0.076443 2.202303 16 6 0 -1.148661 -0.666565 1.276844 17 1 0 -0.383734 2.256967 -1.247086 18 1 0 -1.187006 2.508605 0.295591 19 6 0 -1.799534 0.698564 -0.726797 20 1 0 0.287708 -2.240600 0.871083 21 1 0 -1.258518 -2.471209 0.081352 22 1 0 -0.817233 0.109120 -2.568916 23 1 0 -1.913259 -1.104653 -1.924131 24 1 0 -1.515869 -1.151831 2.183143 25 6 0 -2.315651 0.016342 0.548700 26 1 0 -2.628940 1.183580 -1.245164 27 1 0 -3.081175 -0.720748 0.294990 28 1 0 -2.783757 0.754453 1.204088 29 8 0 3.394032 0.396926 0.135430 30 1 0 3.554857 0.840919 -0.701762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095253 0.000000 3 H 1.087140 1.758287 0.000000 4 C 1.524622 2.150278 2.176148 0.000000 5 H 2.111815 2.469253 3.039382 1.097238 0.000000 6 C 2.571976 3.502915 2.824848 1.541572 2.145975 7 C 2.550675 2.715374 2.881609 1.542422 2.141675 8 H 2.753864 3.776410 3.054581 2.159897 2.496896 9 C 3.141180 4.072301 2.824572 2.532057 3.462651 10 C 3.887143 4.648286 4.266625 2.499938 2.650466 11 H 2.723648 2.430401 3.148021 2.164268 2.492637 12 C 3.124925 3.420474 2.882078 2.534442 3.461709 13 C 3.874559 4.089536 4.305353 2.502643 2.649687 14 H 4.112144 5.099664 3.785358 3.476057 4.281981 15 H 2.838274 3.778197 2.206710 2.803432 3.812901 16 C 3.758361 4.404878 3.418439 2.970410 3.917026 17 H 4.117975 4.770548 4.729628 2.735548 2.423403 18 H 4.713957 5.576444 4.965625 3.457041 3.656205 19 C 4.402572 4.943459 4.684472 2.942517 3.218268 20 H 2.820205 3.041952 2.282129 2.806121 3.812590 21 H 4.090829 4.197809 3.859559 3.478441 4.279755 22 H 4.106988 4.217352 4.766261 2.739349 2.424061 23 H 4.694378 4.764835 5.020316 3.459173 3.654965 24 H 4.517814 5.142015 3.956875 3.959989 4.958081 25 C 4.754263 5.358842 4.680656 3.561718 4.211287 26 H 5.422411 5.920345 5.762447 3.923988 4.006251 27 H 5.457218 5.908755 5.355790 4.301900 4.923129 28 H 5.463032 6.191258 5.333339 4.300454 4.923344 29 O 1.429423 2.080182 2.007176 2.464684 2.653934 30 H 1.957550 2.352621 2.811367 2.622192 2.395904 6 7 8 9 10 6 C 0.000000 7 C 2.508677 0.000000 8 H 1.090199 3.456067 0.000000 9 C 1.536552 2.939570 2.162341 0.000000 10 C 1.536342 2.939780 2.163775 2.501513 0.000000 11 H 3.459220 1.092554 4.290789 3.928821 3.928434 12 C 2.942139 1.537598 3.927875 2.505714 3.541758 13 C 2.942745 1.536229 3.929823 3.540998 2.507640 14 H 2.160131 3.930870 2.483451 1.092206 2.732173 15 H 2.177587 3.347521 2.495277 1.090880 3.462217 16 C 2.514331 2.513247 3.461946 1.535735 2.939006 17 H 2.168153 3.332300 2.490331 3.457542 1.092605 18 H 2.167070 3.934624 2.491245 2.742800 1.092357 19 C 2.514173 2.512848 3.462879 2.939219 1.535906 20 H 3.349596 2.179490 4.158182 2.765586 4.296092 21 H 3.933151 2.161390 4.962188 3.460170 4.271827 22 H 3.336886 2.167677 4.146113 4.285906 2.759393 23 H 3.936471 2.166672 4.966018 4.275839 3.461645 24 H 3.463428 3.462244 4.295411 2.162693 3.926670 25 C 2.946275 2.945103 3.932372 2.505765 2.505544 26 H 3.463218 3.461577 4.296647 3.927274 2.162722 27 H 3.942256 3.335405 4.970530 3.460803 3.460583 28 H 3.334890 3.940350 4.142209 2.750858 2.750638 29 O 3.047853 3.826934 2.676005 3.800985 4.378606 30 H 3.311831 4.019679 2.895189 4.362602 4.406258 11 12 13 14 15 11 H 0.000000 12 C 2.164521 0.000000 13 C 2.162102 2.501659 0.000000 14 H 4.963143 3.459989 4.271756 0.000000 15 H 4.160072 2.765920 4.295526 1.750238 0.000000 16 C 3.463132 1.535823 2.938306 2.167196 2.169512 17 H 4.142016 4.285396 2.758052 3.727369 4.308982 18 H 4.965698 4.278680 3.461384 2.518789 3.736987 19 C 3.461957 2.940083 1.535894 3.315636 3.942337 20 H 2.499771 1.091054 3.463049 3.761722 2.577781 21 H 2.484424 1.092355 2.730735 4.301798 3.762796 22 H 2.486903 3.457579 1.092379 4.990076 5.017013 23 H 2.488428 2.739713 1.092441 4.982826 5.003304 24 H 4.296246 2.161589 3.925349 2.495689 2.483567 25 C 3.932164 2.506086 2.504506 2.743201 3.460449 26 H 4.294360 3.927575 2.161689 4.123526 4.970544 27 H 4.142672 2.752138 2.749735 3.740958 4.303787 28 H 4.970037 3.460524 3.459638 2.535389 3.739278 29 O 4.042718 4.450257 4.953783 4.547343 3.410565 30 H 4.156469 4.921947 4.961796 5.083305 4.158864 16 17 18 19 20 16 C 0.000000 17 H 3.937305 0.000000 18 H 3.323557 1.757389 0.000000 19 C 2.510336 2.168827 2.167191 0.000000 20 H 2.169189 5.016531 5.006088 3.943156 0.000000 21 H 2.167489 4.988551 4.984933 3.315608 1.751477 22 H 3.937182 2.558985 3.754951 2.169276 4.309951 23 H 3.320056 3.754774 4.302353 2.167518 3.734683 24 H 1.091652 4.966699 4.131560 3.460083 2.481897 25 C 1.535716 3.460859 2.747595 1.535805 3.460520 26 H 3.460461 2.488596 2.491745 1.091724 4.970950 27 H 2.168314 4.303600 3.743875 2.168202 3.740482 28 H 2.167517 3.745119 2.540085 2.167981 4.302922 29 O 4.803113 4.432000 5.046855 5.273286 4.140891 30 H 5.320758 4.220790 5.124564 5.356341 4.758557 21 22 23 24 25 21 H 0.000000 22 H 3.725151 0.000000 23 H 2.513587 1.757915 0.000000 24 H 2.494897 4.965899 4.126723 0.000000 25 C 2.742964 3.460259 2.744712 2.162333 0.000000 26 H 4.122521 2.487783 2.491828 4.294922 2.162994 27 H 2.536106 3.743805 2.536910 2.490208 1.092565 28 H 3.740560 4.303398 3.741631 2.489981 1.092458 29 O 5.465834 5.013091 5.887603 5.540660 5.737257 30 H 5.895086 4.810090 5.931250 6.164900 6.058585 26 27 28 29 30 26 H 0.000000 27 H 2.490594 0.000000 28 H 2.491376 1.758163 0.000000 29 O 6.229050 6.572896 6.279725 0.000000 30 H 6.217077 6.889793 6.619500 0.961190 0.000000 Stoichiometry C11H18O Framework group C1[X(C11H18O)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.362433 -0.573941 -0.059599 2 1 0 2.698381 -1.355741 -0.749168 3 1 0 2.230346 -1.036463 0.915336 4 6 0 1.062596 0.029618 -0.579806 5 1 0 1.316905 0.541685 -1.516312 6 6 0 0.431586 1.071114 0.365475 7 6 0 0.006347 -1.042623 -0.917001 8 1 0 1.182036 1.817925 0.625536 9 6 0 -0.091513 0.397654 1.643681 10 6 0 -0.742502 1.745233 -0.360767 11 1 0 0.453480 -1.796023 -1.569790 12 6 0 -0.516056 -1.714232 0.363720 13 6 0 -1.168511 -0.368195 -1.641469 14 1 0 -0.529489 1.154389 2.298237 15 1 0 0.725457 -0.061810 2.201778 16 6 0 -1.147144 -0.657641 1.282467 17 1 0 -0.384387 2.248665 -1.261930 18 1 0 -1.185809 2.510874 0.279947 19 6 0 -1.799984 0.694167 -0.729548 20 1 0 0.288350 -2.234747 0.885634 21 1 0 -1.258848 -2.470247 0.099256 22 1 0 -0.819966 0.092100 -2.568798 23 1 0 -1.915557 -1.117024 -1.914606 24 1 0 -1.513429 -1.136709 2.192430 25 6 0 -2.314801 0.020667 0.551100 26 1 0 -2.629865 1.175909 -1.250204 27 1 0 -3.080807 -0.717909 0.303233 28 1 0 -2.781959 0.763289 1.202054 29 8 0 3.394498 0.396955 0.128688 30 1 0 3.554469 0.835271 -0.711654 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6125289 0.7958075 0.7844353 Standard basis: def2QZVPP (5D, 7F) There are 1494 symmetry adapted cartesian basis functions of A symmetry. There are 1224 symmetry adapted basis functions of A symmetry. 1224 basis functions, 1788 primitive gaussians, 1494 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 802.3459683354 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 802.2834892645 Hartrees. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 30. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 73920 NPrTT= 170229 LenC2= 69477 LenP2D= 128405. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 1224 RedAO= T EigKep= 5.34D-06 NBF= 1224 NBsUse= 1224 1.00D-06 EigRej= -1.00D+00 NBFU= 1224 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999994 0.003364 -0.000452 0.000111 Ang= 0.39 deg. Requested convergence on RMS density matrix=1.00D-11 within1024 cycles. Requested convergence on MAX density matrix=1.00D-09. Requested convergence on energy=1.00D-09. No special actions if energy rises. Inv3: Mode=1 IEnd= 9915372. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1787. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 720 116. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1804. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 1793 482. Error on total polarization charges = 0.00917 SCF Done: E(RB3LYP) = -505.535472913 A.U. after 12 cycles NFock= 12 Conv=0.35D-11 -V/T= 2.0052 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 73920 NPrTT= 170229 LenC2= 69477 LenP2D= 128405. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000272821 0.000309662 0.000231164 2 1 -0.000008775 -0.000012455 -0.000032126 3 1 -0.000066885 -0.000111550 -0.000008923 4 6 -0.000070749 -0.000105090 -0.000065191 5 1 0.000001531 0.000009422 -0.000043944 6 6 -0.000027894 0.000063251 -0.000009456 7 6 0.000035445 0.000045743 -0.000004485 8 1 -0.000016687 -0.000026332 -0.000005390 9 6 -0.000042768 -0.000029060 -0.000001090 10 6 0.000026177 -0.000040908 0.000027931 11 1 0.000001412 -0.000007166 -0.000003289 12 6 0.000000873 0.000009441 0.000014933 13 6 0.000031430 0.000003598 0.000022264 14 1 -0.000006533 -0.000000399 0.000018068 15 1 0.000000037 0.000011091 0.000002157 16 6 0.000008189 0.000013270 0.000018537 17 1 -0.000006130 0.000011839 -0.000008043 18 1 -0.000005299 0.000010313 -0.000003743 19 6 0.000012872 0.000002014 0.000008378 20 1 0.000000600 -0.000004159 -0.000002400 21 1 0.000000891 -0.000004727 0.000005176 22 1 -0.000004517 0.000000017 -0.000012980 23 1 0.000005113 -0.000002771 -0.000003948 24 1 0.000000088 -0.000001550 0.000001691 25 6 0.000028975 0.000003239 0.000004650 26 1 0.000003624 0.000000918 0.000002181 27 1 -0.000002269 -0.000001097 0.000006043 28 1 -0.000009458 -0.000000188 0.000005453 29 8 -0.000229689 -0.000183516 -0.000189392 30 1 0.000067577 0.000037149 0.000025774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309662 RMS 0.000067763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000240349 RMS 0.000023904 Search for a local minimum. Step number 2 out of a maximum of 180 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 DE= -3.11D-06 DEPred=-2.75D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.35D-02 DXNew= 5.0454D-01 4.0580D-02 Trust test= 1.13D+00 RLast= 1.35D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00423 0.00973 0.00981 0.00988 0.01107 Eigenvalues --- 0.01130 0.01152 0.01278 0.02681 0.02704 Eigenvalues --- 0.03789 0.03832 0.03920 0.04082 0.04508 Eigenvalues --- 0.04557 0.04636 0.04647 0.04662 0.04685 Eigenvalues --- 0.04695 0.04724 0.04849 0.04905 0.05173 Eigenvalues --- 0.05203 0.05283 0.05940 0.06029 0.06092 Eigenvalues --- 0.06405 0.07177 0.07234 0.07366 0.07796 Eigenvalues --- 0.07814 0.07816 0.07824 0.07873 0.08001 Eigenvalues --- 0.08348 0.08544 0.08664 0.09085 0.09103 Eigenvalues --- 0.11635 0.12039 0.14202 0.14526 0.15074 Eigenvalues --- 0.16284 0.22019 0.24499 0.25354 0.25433 Eigenvalues --- 0.25811 0.25902 0.26224 0.26402 0.26548 Eigenvalues --- 0.28718 0.28775 0.28844 0.29169 0.29844 Eigenvalues --- 0.32984 0.34157 0.34500 0.34518 0.34522 Eigenvalues --- 0.34528 0.34532 0.34537 0.34543 0.34543 Eigenvalues --- 0.34581 0.34616 0.34622 0.34671 0.34689 Eigenvalues --- 0.34769 0.35370 0.36559 0.55350 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-8.26864644D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.22228 -0.22228 Iteration 1 RMS(Cart)= 0.00035322 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06973 0.00003 0.00011 0.00004 0.00016 2.06988 R2 2.05440 0.00005 -0.00004 0.00016 0.00012 2.05452 R3 2.88112 0.00003 0.00005 0.00008 0.00013 2.88125 R4 2.70122 -0.00024 -0.00043 -0.00046 -0.00089 2.70033 R5 2.07348 0.00004 0.00012 0.00009 0.00020 2.07368 R6 2.91315 0.00005 -0.00006 0.00023 0.00017 2.91332 R7 2.91475 -0.00007 0.00002 -0.00027 -0.00026 2.91450 R8 2.06018 -0.00003 -0.00003 -0.00008 -0.00011 2.06006 R9 2.90366 0.00003 -0.00005 0.00014 0.00009 2.90376 R10 2.90326 -0.00004 0.00003 -0.00018 -0.00016 2.90311 R11 2.06463 0.00001 0.00004 0.00001 0.00005 2.06467 R12 2.90564 0.00002 -0.00000 0.00009 0.00009 2.90573 R13 2.90305 -0.00003 0.00002 -0.00010 -0.00008 2.90298 R14 2.06397 0.00001 -0.00002 0.00005 0.00002 2.06399 R15 2.06146 -0.00000 -0.00004 0.00000 -0.00004 2.06142 R16 2.90212 -0.00004 0.00002 -0.00015 -0.00014 2.90198 R17 2.06472 0.00001 0.00001 0.00003 0.00004 2.06476 R18 2.06426 0.00001 -0.00002 0.00003 0.00001 2.06426 R19 2.90244 -0.00003 0.00002 -0.00007 -0.00005 2.90239 R20 2.90228 0.00001 0.00000 0.00001 0.00001 2.90229 R21 2.06179 -0.00000 -0.00001 0.00000 -0.00001 2.06179 R22 2.06425 0.00000 0.00000 0.00001 0.00001 2.06426 R23 2.90242 0.00001 0.00001 0.00003 0.00004 2.90246 R24 2.06430 0.00001 0.00001 0.00003 0.00004 2.06434 R25 2.06441 -0.00000 -0.00000 -0.00000 -0.00001 2.06441 R26 2.06292 0.00000 -0.00000 0.00001 0.00000 2.06293 R27 2.90208 -0.00002 0.00000 -0.00005 -0.00004 2.90204 R28 2.90225 0.00001 -0.00000 0.00002 0.00002 2.90227 R29 2.06306 -0.00000 0.00000 -0.00001 -0.00001 2.06305 R30 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R31 2.06445 0.00001 -0.00002 0.00003 0.00001 2.06446 R32 1.81638 0.00000 -0.00012 0.00004 -0.00007 1.81631 A1 1.87360 -0.00001 -0.00011 -0.00036 -0.00046 1.87313 A2 1.90632 -0.00003 0.00019 -0.00067 -0.00048 1.90584 A3 1.92442 -0.00001 0.00042 -0.00045 -0.00003 1.92439 A4 1.95069 -0.00004 -0.00011 -0.00005 -0.00017 1.95053 A5 1.83234 0.00008 -0.00044 0.00136 0.00092 1.83326 A6 1.97319 0.00002 0.00003 0.00020 0.00023 1.97342 A7 1.85289 0.00000 0.00003 0.00002 0.00005 1.85294 A8 1.99019 -0.00000 -0.00019 0.00005 -0.00014 1.99005 A9 1.96408 0.00000 0.00023 -0.00006 0.00017 1.96425 A10 1.87857 0.00001 -0.00013 0.00011 -0.00003 1.87855 A11 1.87188 -0.00000 -0.00002 -0.00008 -0.00010 1.87178 A12 1.90012 -0.00000 0.00007 -0.00003 0.00004 1.90016 A13 1.90426 0.00000 -0.00011 -0.00002 -0.00013 1.90412 A14 1.93193 0.00000 -0.00010 0.00019 0.00009 1.93202 A15 1.89589 -0.00000 0.00002 -0.00005 -0.00002 1.89586 A16 1.91362 -0.00000 -0.00008 -0.00003 -0.00011 1.91351 A17 1.91584 -0.00000 0.00027 -0.00005 0.00022 1.91607 A18 1.90221 0.00000 -0.00000 -0.00005 -0.00005 1.90216 A19 1.90682 -0.00000 0.00008 0.00002 0.00009 1.90691 A20 1.93287 0.00001 -0.00006 0.00007 0.00001 1.93288 A21 1.89823 -0.00001 0.00006 -0.00020 -0.00013 1.89810 A22 1.91295 0.00000 -0.00004 0.00002 -0.00002 1.91293 A23 1.91129 0.00000 -0.00001 0.00003 0.00001 1.91130 A24 1.90152 -0.00000 -0.00003 0.00007 0.00004 1.90156 A25 1.90856 0.00001 -0.00002 0.00012 0.00010 1.90866 A26 1.93396 0.00000 -0.00007 -0.00000 -0.00008 1.93388 A27 1.91721 -0.00001 0.00003 -0.00001 0.00002 1.91723 A28 1.86036 -0.00001 -0.00011 -0.00005 -0.00016 1.86020 A29 1.91922 0.00000 0.00003 -0.00006 -0.00003 1.91919 A30 1.92377 0.00000 0.00015 -0.00000 0.00014 1.92392 A31 1.91939 0.00001 0.00005 0.00006 0.00011 1.91950 A32 1.91816 0.00000 0.00001 0.00007 0.00009 1.91824 A33 1.91707 -0.00001 0.00003 -0.00011 -0.00007 1.91699 A34 1.86903 -0.00001 -0.00014 -0.00003 -0.00017 1.86886 A35 1.92085 -0.00000 0.00001 -0.00000 0.00001 1.92085 A36 1.91885 0.00000 0.00002 0.00002 0.00004 1.91889 A37 1.91493 0.00001 -0.00002 0.00010 0.00008 1.91502 A38 1.93514 -0.00000 -0.00001 -0.00001 -0.00002 1.93512 A39 1.90887 0.00000 0.00004 -0.00001 0.00003 1.90890 A40 1.92304 0.00000 0.00002 0.00002 0.00003 1.92307 A41 1.91936 -0.00000 0.00005 -0.00006 -0.00001 1.91935 A42 1.86186 -0.00000 -0.00007 -0.00004 -0.00011 1.86174 A43 1.91568 0.00000 -0.00000 0.00002 0.00002 1.91570 A44 1.91911 0.00000 0.00003 0.00004 0.00007 1.91918 A45 1.91766 -0.00000 0.00005 -0.00007 -0.00001 1.91765 A46 1.92171 0.00000 0.00001 0.00002 0.00003 1.92174 A47 1.91923 -0.00000 0.00002 0.00002 0.00004 1.91927 A48 1.87002 -0.00000 -0.00012 -0.00004 -0.00015 1.86986 A49 1.90815 0.00000 0.00001 -0.00002 -0.00001 1.90814 A50 1.91361 0.00000 0.00002 0.00004 0.00006 1.91367 A51 1.90831 -0.00001 0.00003 -0.00011 -0.00008 1.90822 A52 1.91199 -0.00000 -0.00002 0.00004 0.00002 1.91201 A53 1.90859 -0.00000 -0.00002 0.00001 -0.00001 1.90858 A54 1.91314 0.00000 -0.00002 0.00003 0.00002 1.91316 A55 1.91010 -0.00000 0.00002 0.00001 0.00003 1.91013 A56 1.90782 0.00000 -0.00000 0.00000 0.00000 1.90782 A57 1.91337 -0.00000 0.00004 -0.00007 -0.00003 1.91333 A58 1.90666 0.00000 -0.00003 0.00005 0.00002 1.90668 A59 1.91197 -0.00000 -0.00001 -0.00000 -0.00002 1.91195 A60 1.91386 -0.00000 -0.00001 0.00001 -0.00000 1.91386 A61 1.91340 0.00000 -0.00000 0.00003 0.00003 1.91343 A62 1.92041 -0.00000 0.00006 -0.00005 0.00002 1.92043 A63 1.91943 0.00000 0.00001 0.00002 0.00003 1.91945 A64 1.92015 -0.00000 0.00003 -0.00000 0.00002 1.92018 A65 1.91996 0.00000 0.00001 0.00002 0.00004 1.91999 A66 1.87015 -0.00000 -0.00010 -0.00003 -0.00014 1.87001 A67 1.89098 0.00015 0.00018 0.00087 0.00106 1.89203 D1 -1.15419 -0.00000 0.00043 0.00043 0.00086 -1.15332 D2 3.06374 -0.00001 0.00068 0.00026 0.00094 3.06468 D3 0.88845 -0.00001 0.00055 0.00031 0.00086 0.88931 D4 3.05836 0.00005 0.00051 0.00135 0.00186 3.06021 D5 0.99310 0.00005 0.00076 0.00117 0.00193 0.99503 D6 -1.18219 0.00005 0.00063 0.00123 0.00185 -1.18034 D7 0.99539 -0.00003 0.00113 -0.00050 0.00063 0.99602 D8 -1.06986 -0.00004 0.00138 -0.00067 0.00071 -1.06916 D9 3.03803 -0.00004 0.00125 -0.00062 0.00063 3.03866 D10 1.12371 -0.00003 0.00007 -0.00110 -0.00102 1.12268 D11 3.13663 -0.00001 -0.00009 -0.00100 -0.00108 3.13555 D12 -1.01582 0.00001 -0.00050 -0.00004 -0.00054 -1.01636 D13 0.90899 -0.00000 -0.00036 -0.00012 -0.00048 0.90851 D14 -1.19827 -0.00000 -0.00013 -0.00019 -0.00032 -1.19860 D15 2.99704 -0.00001 -0.00008 -0.00022 -0.00030 2.99674 D16 -1.14154 -0.00000 -0.00020 -0.00025 -0.00045 -1.14198 D17 3.03439 -0.00000 0.00003 -0.00031 -0.00029 3.03410 D18 0.94651 -0.00001 0.00008 -0.00034 -0.00027 0.94625 D19 3.11805 -0.00000 -0.00014 -0.00019 -0.00033 3.11771 D20 1.01078 -0.00000 0.00009 -0.00026 -0.00017 1.01061 D21 -1.07709 -0.00001 0.00013 -0.00029 -0.00015 -1.07724 D22 -0.89655 -0.00000 -0.00007 0.00015 0.00008 -0.89646 D23 1.21214 0.00000 -0.00011 0.00023 0.00012 1.21226 D24 -2.98198 -0.00000 -0.00014 0.00023 0.00009 -2.98189 D25 1.13477 -0.00000 0.00008 0.00009 0.00017 1.13494 D26 -3.03973 0.00000 0.00004 0.00017 0.00021 -3.03952 D27 -0.95066 -0.00000 0.00001 0.00017 0.00018 -0.95048 D28 -3.12051 0.00000 -0.00005 0.00016 0.00011 -3.12041 D29 -1.01183 0.00001 -0.00009 0.00024 0.00015 -1.01168 D30 1.07724 0.00000 -0.00012 0.00023 0.00011 1.07736 D31 3.13763 0.00000 -0.00006 0.00020 0.00014 3.13776 D32 1.09197 0.00001 0.00013 0.00018 0.00032 1.09228 D33 -1.03784 0.00001 -0.00002 0.00020 0.00017 -1.03766 D34 1.03594 0.00000 0.00019 0.00012 0.00031 1.03625 D35 -1.00972 0.00000 0.00038 0.00011 0.00049 -1.00923 D36 -3.13953 0.00001 0.00023 0.00012 0.00035 -3.13918 D37 -1.06149 0.00001 -0.00009 0.00023 0.00013 -1.06136 D38 -3.10715 0.00001 0.00010 0.00021 0.00031 -3.10684 D39 1.04623 0.00001 -0.00006 0.00023 0.00017 1.04640 D40 -1.05702 0.00000 -0.00013 0.00006 -0.00007 -1.05709 D41 -3.11040 0.00000 -0.00001 0.00002 0.00001 -3.11039 D42 1.05952 -0.00000 -0.00007 0.00003 -0.00004 1.05948 D43 1.02379 -0.00000 -0.00009 -0.00002 -0.00011 1.02367 D44 -1.02960 0.00000 0.00003 -0.00006 -0.00003 -1.02963 D45 3.14032 -0.00000 -0.00003 -0.00005 -0.00008 3.14024 D46 3.11984 -0.00000 -0.00003 -0.00011 -0.00014 3.11970 D47 1.06645 -0.00000 0.00010 -0.00015 -0.00005 1.06640 D48 -1.04681 -0.00000 0.00004 -0.00015 -0.00011 -1.04692 D49 1.03802 -0.00000 -0.00002 0.00003 0.00000 1.03803 D50 -1.09010 -0.00000 -0.00003 -0.00005 -0.00008 -1.09019 D51 -3.13848 -0.00000 0.00004 0.00001 0.00005 -3.13843 D52 -3.14012 0.00000 0.00001 0.00010 0.00011 -3.14001 D53 1.01494 -0.00000 0.00000 0.00002 0.00002 1.01496 D54 -1.03344 0.00000 0.00007 0.00008 0.00016 -1.03328 D55 -1.04907 0.00001 -0.00005 0.00019 0.00014 -1.04894 D56 3.10598 0.00000 -0.00005 0.00011 0.00005 3.10604 D57 1.05760 0.00000 0.00002 0.00017 0.00019 1.05779 D58 -1.05719 -0.00001 0.00010 -0.00018 -0.00008 -1.05726 D59 1.05935 -0.00000 0.00013 -0.00011 0.00002 1.05937 D60 3.11347 -0.00001 0.00004 -0.00018 -0.00013 3.11333 D61 -3.13983 -0.00001 -0.00002 -0.00010 -0.00012 -3.13994 D62 -1.02329 0.00000 0.00001 -0.00003 -0.00002 -1.02331 D63 1.03083 -0.00000 -0.00008 -0.00009 -0.00017 1.03065 D64 1.05129 -0.00001 0.00005 -0.00017 -0.00013 1.05116 D65 -3.11536 -0.00000 0.00008 -0.00011 -0.00003 -3.11540 D66 -1.06124 -0.00001 -0.00001 -0.00017 -0.00018 -1.06143 D67 1.04122 -0.00000 0.00002 -0.00013 -0.00010 1.04112 D68 3.13758 -0.00000 0.00002 -0.00006 -0.00005 3.13753 D69 -1.04775 0.00000 0.00003 -0.00007 -0.00004 -1.04779 D70 -3.14068 0.00000 0.00003 -0.00002 0.00001 -3.14067 D71 -1.04433 0.00001 0.00002 0.00005 0.00007 -1.04426 D72 1.05353 0.00001 0.00004 0.00004 0.00008 1.05361 D73 -1.09463 -0.00000 -0.00000 -0.00012 -0.00012 -1.09474 D74 1.00173 0.00000 -0.00001 -0.00005 -0.00006 1.00167 D75 3.09958 0.00000 0.00000 -0.00005 -0.00005 3.09953 D76 -1.03873 -0.00000 0.00001 0.00002 0.00003 -1.03870 D77 1.04877 0.00000 -0.00002 0.00009 0.00007 1.04884 D78 -3.13612 0.00000 -0.00001 0.00006 0.00005 -3.13606 D79 1.07693 0.00000 0.00010 0.00003 0.00013 1.07705 D80 -3.11875 0.00001 0.00007 0.00009 0.00017 -3.11859 D81 -1.02045 0.00000 0.00008 0.00006 0.00015 -1.02031 D82 3.13160 -0.00001 -0.00005 -0.00001 -0.00005 3.13155 D83 -1.06408 -0.00000 -0.00007 0.00006 -0.00001 -1.06409 D84 1.03422 -0.00000 -0.00006 0.00003 -0.00003 1.03419 D85 -1.04031 0.00000 0.00002 -0.00003 -0.00001 -1.04031 D86 -3.13765 -0.00000 0.00000 -0.00010 -0.00009 -3.13775 D87 1.04849 -0.00000 0.00005 -0.00017 -0.00012 1.04837 D88 1.09503 0.00000 0.00001 0.00003 0.00004 1.09507 D89 -1.00232 0.00000 -0.00000 -0.00003 -0.00004 -1.00236 D90 -3.09936 -0.00000 0.00004 -0.00011 -0.00007 -3.09942 D91 -3.14062 0.00000 -0.00004 -0.00004 -0.00008 -3.14071 D92 1.04522 -0.00000 -0.00006 -0.00011 -0.00017 1.04505 D93 -1.05182 -0.00001 -0.00001 -0.00018 -0.00020 -1.05202 D94 1.03657 0.00000 -0.00004 0.00010 0.00006 1.03662 D95 -1.05165 0.00000 -0.00003 0.00006 0.00003 -1.05162 D96 3.13480 0.00000 0.00001 0.00002 0.00003 3.13483 D97 -1.07840 -0.00000 -0.00009 0.00003 -0.00006 -1.07846 D98 3.11657 -0.00001 -0.00008 -0.00002 -0.00009 3.11648 D99 1.01984 -0.00001 -0.00004 -0.00006 -0.00009 1.01974 D100 -3.13503 0.00000 0.00004 0.00005 0.00008 -3.13495 D101 1.05994 -0.00000 0.00004 0.00001 0.00005 1.05999 D102 -1.03679 -0.00000 0.00009 -0.00004 0.00005 -1.03674 D103 1.04395 0.00000 -0.00003 0.00000 -0.00003 1.04392 D104 -3.12527 0.00000 0.00004 -0.00001 0.00003 -3.12524 D105 -1.06915 -0.00000 -0.00004 -0.00006 -0.00011 -1.06925 D106 -1.04476 0.00000 -0.00004 0.00008 0.00004 -1.04472 D107 1.06921 0.00000 0.00002 0.00007 0.00010 1.06931 D108 3.12533 -0.00000 -0.00006 0.00002 -0.00004 3.12529 D109 -3.14109 0.00000 0.00001 0.00000 0.00001 -3.14108 D110 -1.02713 0.00000 0.00008 -0.00001 0.00007 -1.02706 D111 1.02900 -0.00000 -0.00001 -0.00006 -0.00007 1.02893 D112 -1.04431 -0.00000 0.00003 -0.00006 -0.00002 -1.04433 D113 3.12476 -0.00000 -0.00006 -0.00002 -0.00008 3.12468 D114 1.06847 0.00000 0.00004 0.00001 0.00005 1.06852 D115 1.04531 -0.00000 0.00003 -0.00001 0.00002 1.04534 D116 -1.06881 0.00000 -0.00006 0.00003 -0.00003 -1.06884 D117 -3.12510 0.00000 0.00004 0.00006 0.00010 -3.12500 D118 3.14088 -0.00000 -0.00001 0.00003 0.00001 3.14090 D119 1.02676 0.00000 -0.00010 0.00006 -0.00004 1.02672 D120 -1.02953 0.00000 -0.00000 0.00009 0.00009 -1.02944 Item Value Threshold Converged? Maximum Force 0.000240 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.002542 0.001800 NO RMS Displacement 0.000353 0.001200 YES Predicted change in Energy=-4.134345D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.362571 -0.572786 -0.060765 2 1 0 2.699676 -1.349223 -0.755939 3 1 0 2.229076 -1.043390 0.910174 4 6 0 1.062938 0.033621 -0.578367 5 1 0 1.317960 0.552036 -1.511307 6 6 0 0.430635 1.068681 0.373243 7 6 0 0.007471 -1.036578 -0.923777 8 1 0 1.180757 1.813653 0.639209 9 6 0 -0.093850 0.386643 1.646383 10 6 0 -0.742698 1.747394 -0.349756 11 1 0 0.455472 -1.785592 -1.581044 12 6 0 -0.516225 -1.716758 0.351937 13 6 0 -1.166648 -0.357556 -1.645061 14 1 0 -0.532835 1.138860 2.305476 15 1 0 0.722627 -0.076106 2.202443 16 6 0 -1.148694 -0.666495 1.276975 17 1 0 -0.383758 2.257039 -1.247116 18 1 0 -1.186940 2.508667 0.295507 19 6 0 -1.799441 0.698551 -0.726780 20 1 0 0.287722 -2.240536 0.871279 21 1 0 -1.258468 -2.471269 0.081679 22 1 0 -0.817196 0.108974 -2.568949 23 1 0 -1.913179 -1.104701 -1.924141 24 1 0 -1.515949 -1.151715 2.183282 25 6 0 -2.315608 0.016400 0.548746 26 1 0 -2.628819 1.183567 -1.245183 27 1 0 -3.081182 -0.720657 0.295084 28 1 0 -2.783797 0.754515 1.204078 29 8 0 3.393593 0.396880 0.135818 30 1 0 3.555522 0.841527 -0.700771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095335 0.000000 3 H 1.087204 1.758104 0.000000 4 C 1.524693 2.150047 2.176140 0.000000 5 H 2.111992 2.468706 3.039587 1.097345 0.000000 6 C 2.571994 3.502835 2.825514 1.541661 2.146111 7 C 2.550763 2.715490 2.880791 1.542285 2.141557 8 H 2.753496 3.775888 3.055337 2.159835 2.497042 9 C 3.141475 4.072857 2.825417 2.532251 3.462884 10 C 3.887088 4.648006 4.267006 2.499921 2.650357 11 H 2.723816 2.430569 3.146856 2.164234 2.492640 12 C 3.125135 3.421183 2.881273 2.534373 3.461696 13 C 3.874494 4.089303 4.304711 2.502380 2.649249 14 H 4.112446 5.100191 3.786454 3.476291 4.282247 15 H 2.838701 3.779097 2.207937 2.803704 3.813256 16 C 3.758632 4.405543 3.418468 2.970483 3.917105 17 H 4.117968 4.770109 4.730077 2.735643 2.423360 18 H 4.713949 5.576257 4.966295 3.457089 3.656160 19 C 4.402525 4.943307 4.684328 2.942341 3.217940 20 H 2.820478 3.042991 2.281124 2.806104 3.812684 21 H 4.091021 4.198511 3.858524 3.478369 4.279714 22 H 4.106909 4.216839 4.765713 2.739160 2.423593 23 H 4.694374 4.764758 5.019500 3.458923 3.654513 24 H 4.518166 5.142909 3.956987 3.960098 4.958204 25 C 4.754367 5.359123 4.680591 3.561636 4.211120 26 H 5.422325 5.920072 5.762296 3.923785 4.005836 27 H 5.457375 5.909150 5.355495 4.301811 4.922930 28 H 5.463210 6.191596 5.333642 4.300485 4.923284 29 O 1.428952 2.079814 2.007512 2.464543 2.654308 30 H 1.957809 2.352637 2.812030 2.623103 2.397386 6 7 8 9 10 6 C 0.000000 7 C 2.508674 0.000000 8 H 1.090139 3.455914 0.000000 9 C 1.536602 2.939651 2.162262 0.000000 10 C 1.536258 2.939857 2.163821 2.501443 0.000000 11 H 3.459296 1.092578 4.290702 3.928950 3.928572 12 C 2.942052 1.537644 3.927604 2.505652 3.541753 13 C 2.942620 1.536189 3.929675 3.540951 2.507661 14 H 2.160261 3.930972 2.483584 1.092219 2.732144 15 H 2.177560 3.347717 2.494949 1.090859 3.462087 16 C 2.514329 2.513362 3.461823 1.535663 2.939038 17 H 2.168177 3.332495 2.490486 3.457566 1.092626 18 H 2.167061 3.934722 2.491418 2.742754 1.092361 19 C 2.514018 2.512850 3.462796 2.939087 1.535879 20 H 3.349534 2.179514 4.157861 2.765584 4.296077 21 H 3.933106 2.161453 4.961976 3.460101 4.271916 22 H 3.336857 2.167708 4.146086 4.285949 2.759491 23 H 3.936372 2.166625 4.965883 4.275828 3.461670 24 H 3.463465 3.462352 4.295321 2.162677 3.926707 25 C 2.946175 2.945128 3.932285 2.505613 2.505532 26 H 3.463057 3.461557 4.296605 3.927126 2.162671 27 H 3.942169 3.335447 4.970440 3.460676 3.460578 28 H 3.334901 3.940427 4.142287 2.750778 2.750690 29 O 3.047426 3.826665 2.675311 3.800549 4.378193 30 H 3.312102 4.020656 2.894837 4.362793 4.406643 11 12 13 14 15 11 H 0.000000 12 C 2.164567 0.000000 13 C 2.162096 2.501696 0.000000 14 H 4.963286 3.459934 4.271735 0.000000 15 H 4.160347 2.766020 4.295563 1.750126 0.000000 16 C 3.463235 1.535827 2.938377 2.167118 2.169537 17 H 4.142304 4.285508 2.758148 3.727393 4.308956 18 H 4.965846 4.278699 3.461423 2.518770 3.736830 19 C 3.461989 2.940067 1.535913 3.315530 3.942241 20 H 2.499800 1.091050 3.463058 3.761722 2.577964 21 H 2.484430 1.092360 2.730905 4.301726 3.762869 22 H 2.486971 3.457667 1.092399 4.990145 5.017120 23 H 2.488341 2.739822 1.092438 4.982827 5.003416 24 H 4.296330 2.161607 3.925418 2.495631 2.483651 25 C 3.932183 2.506062 2.504544 2.743045 3.460367 26 H 4.294365 3.927561 2.161691 4.123388 4.970422 27 H 4.142688 2.752173 2.749808 3.740795 4.303769 28 H 4.970102 3.460523 3.459692 2.535276 3.739207 29 O 4.042691 4.449815 4.953433 4.546954 3.410090 30 H 4.157757 4.922615 4.962698 5.083364 4.158845 16 17 18 19 20 16 C 0.000000 17 H 3.937411 0.000000 18 H 3.323612 1.757300 0.000000 19 C 2.510350 2.168822 2.167198 0.000000 20 H 2.169213 5.016638 5.006104 3.943130 0.000000 21 H 2.167485 4.988758 4.985038 3.315723 1.751402 22 H 3.937305 2.559159 3.755043 2.169331 4.310013 23 H 3.320181 3.754834 4.302405 2.167562 3.734764 24 H 1.091653 4.966798 4.131627 3.460103 2.481958 25 C 1.535692 3.460871 2.747621 1.535814 3.460508 26 H 3.460460 2.488503 2.491713 1.091719 4.970927 27 H 2.168306 4.303620 3.743887 2.168229 3.740528 28 H 2.167520 3.745146 2.540178 2.168018 4.302943 29 O 4.802643 4.431826 5.046427 5.272825 4.140447 30 H 5.321208 4.221385 5.124731 5.356935 4.759093 21 22 23 24 25 21 H 0.000000 22 H 3.725346 0.000000 23 H 2.513855 1.757829 0.000000 24 H 2.494846 4.966014 4.126854 0.000000 25 C 2.743026 3.460322 2.744810 2.162326 0.000000 26 H 4.122651 2.487788 2.491846 4.294927 2.162999 27 H 2.536231 3.743876 2.537061 2.490192 1.092566 28 H 3.740600 4.303485 3.741713 2.489978 1.092463 29 O 5.465426 5.012924 5.887275 5.540203 5.736745 30 H 5.895875 4.811173 5.932211 6.165272 6.059067 26 27 28 29 30 26 H 0.000000 27 H 2.490607 0.000000 28 H 2.491382 1.758079 0.000000 29 O 6.228603 6.572440 6.279270 0.000000 30 H 6.217673 6.890427 6.619893 0.961151 0.000000 Stoichiometry C11H18O Framework group C1[X(C11H18O)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.362595 -0.573800 -0.059441 2 1 0 2.698710 -1.355408 -0.749277 3 1 0 2.230093 -1.037225 0.915081 4 6 0 1.062521 0.029124 -0.579998 5 1 0 1.316605 0.540608 -1.517010 6 6 0 0.431566 1.071309 0.364706 7 6 0 0.006393 -1.043310 -0.916332 8 1 0 1.182178 1.818021 0.624337 9 6 0 -0.091632 0.398776 1.643420 10 6 0 -0.742424 1.744997 -0.361917 11 1 0 0.453455 -1.797246 -1.568591 12 6 0 -0.516013 -1.713967 0.364942 13 6 0 -1.168381 -0.369300 -1.641241 14 1 0 -0.529675 1.155926 2.297471 15 1 0 0.725365 -0.060087 2.201931 16 6 0 -1.147161 -0.656775 1.282962 17 1 0 -0.384384 2.247944 -1.263406 18 1 0 -1.185737 2.511103 0.278244 19 6 0 -1.799860 0.693686 -0.730020 20 1 0 0.288397 -2.234124 0.887197 21 1 0 -1.258753 -2.470250 0.101080 22 1 0 -0.819870 0.090341 -2.568930 23 1 0 -1.915418 -1.118282 -1.913973 24 1 0 -1.513500 -1.135230 2.193228 25 6 0 -2.314737 0.021054 0.551071 26 1 0 -2.629710 1.175095 -1.251024 27 1 0 -3.080785 -0.717648 0.303704 28 1 0 -2.781992 0.764083 1.201499 29 8 0 3.394083 0.397018 0.128838 30 1 0 3.555165 0.835467 -0.711179 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6124921 0.7958560 0.7844923 Standard basis: def2QZVPP (5D, 7F) There are 1494 symmetry adapted cartesian basis functions of A symmetry. There are 1224 symmetry adapted basis functions of A symmetry. 1224 basis functions, 1788 primitive gaussians, 1494 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 802.3568812040 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 802.2944025114 Hartrees. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 30. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 73920 NPrTT= 170229 LenC2= 69477 LenP2D= 128405. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 1224 RedAO= T EigKep= 5.34D-06 NBF= 1224 NBsUse= 1224 1.00D-06 EigRej= -1.00D+00 NBFU= 1224 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000323 0.000015 -0.000005 Ang= 0.04 deg. Requested convergence on RMS density matrix=1.00D-11 within1024 cycles. Requested convergence on MAX density matrix=1.00D-09. Requested convergence on energy=1.00D-09. No special actions if energy rises. Inv3: Mode=1 IEnd= 9937200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1792. Iteration 1 A*A^-1 deviation from orthogonality is 1.53D-15 for 1807 723. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1792. Iteration 1 A^-1*A deviation from orthogonality is 1.39D-15 for 1573 963. Error on total polarization charges = 0.00917 SCF Done: E(RB3LYP) = -505.535473410 A.U. after 12 cycles NFock= 12 Conv=0.82D-12 -V/T= 2.0052 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 73920 NPrTT= 170229 LenC2= 69477 LenP2D= 128405. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000108026 0.000090870 0.000016845 2 1 -0.000016120 -0.000004020 -0.000010411 3 1 -0.000013144 -0.000019300 0.000001497 4 6 -0.000026423 -0.000009656 -0.000053294 5 1 0.000001350 -0.000010458 0.000022374 6 6 -0.000027903 0.000013462 -0.000009297 7 6 0.000020162 0.000010936 0.000011845 8 1 -0.000003457 0.000011838 -0.000004276 9 6 -0.000009852 -0.000007706 0.000002391 10 6 0.000019570 -0.000000599 0.000003540 11 1 -0.000001926 0.000001849 0.000006242 12 6 -0.000007290 -0.000008335 0.000000641 13 6 0.000002381 -0.000001589 0.000000887 14 1 -0.000004266 0.000008573 0.000000401 15 1 0.000012244 -0.000012745 0.000002306 16 6 0.000010456 0.000001162 0.000001893 17 1 -0.000001652 -0.000003877 -0.000003243 18 1 -0.000009271 0.000001947 0.000005236 19 6 -0.000003463 -0.000004455 0.000001070 20 1 0.000004583 0.000001325 0.000001689 21 1 -0.000001670 0.000001494 -0.000001050 22 1 0.000001754 0.000001649 0.000003728 23 1 -0.000005275 -0.000002907 0.000005385 24 1 0.000001801 -0.000002152 0.000000549 25 6 0.000001135 -0.000000394 -0.000000252 26 1 -0.000000986 -0.000001614 0.000001352 27 1 0.000002498 -0.000005913 -0.000001757 28 1 0.000000807 0.000005237 0.000004047 29 8 -0.000057341 -0.000050810 0.000015771 30 1 0.000003272 -0.000003813 -0.000026107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108026 RMS 0.000019931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079110 RMS 0.000007719 Search for a local minimum. Step number 3 out of a maximum of 180 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= -4.97D-07 DEPred=-4.13D-07 R= 1.20D+00 Trust test= 1.20D+00 RLast= 4.83D-03 DXMaxT set to 3.00D-01 ITU= 0 1 0 Eigenvalues --- 0.00415 0.00977 0.00987 0.00990 0.01112 Eigenvalues --- 0.01132 0.01159 0.01216 0.02691 0.02707 Eigenvalues --- 0.03811 0.03828 0.03920 0.04090 0.04472 Eigenvalues --- 0.04563 0.04636 0.04650 0.04675 0.04687 Eigenvalues --- 0.04715 0.04751 0.04851 0.04905 0.05119 Eigenvalues --- 0.05202 0.05231 0.05797 0.06023 0.06107 Eigenvalues --- 0.06285 0.07181 0.07240 0.07384 0.07797 Eigenvalues --- 0.07815 0.07815 0.07819 0.07875 0.08001 Eigenvalues --- 0.08352 0.08544 0.08664 0.09102 0.09112 Eigenvalues --- 0.11461 0.11895 0.14207 0.14527 0.15951 Eigenvalues --- 0.16682 0.22018 0.24516 0.25273 0.25424 Eigenvalues --- 0.25781 0.25823 0.25965 0.26365 0.26526 Eigenvalues --- 0.27958 0.28733 0.28802 0.28846 0.29816 Eigenvalues --- 0.32399 0.34262 0.34488 0.34519 0.34523 Eigenvalues --- 0.34528 0.34534 0.34540 0.34543 0.34547 Eigenvalues --- 0.34594 0.34615 0.34622 0.34669 0.34691 Eigenvalues --- 0.34800 0.35112 0.35669 0.55517 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-9.73800852D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.21009 -0.18295 -0.02715 Iteration 1 RMS(Cart)= 0.00016951 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06988 0.00000 0.00005 0.00000 0.00005 2.06993 R2 2.05452 0.00001 0.00002 0.00003 0.00005 2.05457 R3 2.88125 0.00002 0.00003 0.00007 0.00010 2.88135 R4 2.70033 -0.00008 -0.00024 -0.00013 -0.00037 2.69996 R5 2.07368 -0.00002 0.00006 -0.00010 -0.00004 2.07364 R6 2.91332 0.00002 0.00003 0.00005 0.00007 2.91339 R7 2.91450 -0.00002 -0.00005 -0.00003 -0.00008 2.91442 R8 2.06006 0.00000 -0.00003 0.00003 -0.00000 2.06006 R9 2.90376 0.00001 0.00001 0.00003 0.00005 2.90380 R10 2.90311 -0.00002 -0.00003 -0.00004 -0.00007 2.90304 R11 2.06467 -0.00001 0.00001 -0.00002 -0.00001 2.06466 R12 2.90573 0.00000 0.00002 -0.00000 0.00001 2.90574 R13 2.90298 -0.00000 -0.00001 -0.00000 -0.00002 2.90296 R14 2.06399 0.00001 0.00000 0.00002 0.00002 2.06402 R15 2.06142 0.00002 -0.00001 0.00005 0.00004 2.06146 R16 2.90198 -0.00001 -0.00003 -0.00001 -0.00003 2.90195 R17 2.06476 0.00000 0.00001 -0.00000 0.00001 2.06477 R18 2.06426 0.00001 -0.00000 0.00003 0.00002 2.06429 R19 2.90239 -0.00000 -0.00001 -0.00001 -0.00002 2.90237 R20 2.90229 -0.00000 0.00000 -0.00002 -0.00001 2.90228 R21 2.06179 0.00000 -0.00000 0.00001 0.00000 2.06179 R22 2.06426 0.00000 0.00000 0.00000 0.00001 2.06427 R23 2.90246 -0.00000 0.00001 -0.00002 -0.00001 2.90245 R24 2.06434 -0.00000 0.00001 -0.00001 0.00000 2.06434 R25 2.06441 0.00000 -0.00000 0.00001 0.00001 2.06442 R26 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R27 2.90204 -0.00000 -0.00001 0.00001 -0.00000 2.90203 R28 2.90227 -0.00000 0.00000 -0.00001 -0.00001 2.90226 R29 2.06305 -0.00000 -0.00000 -0.00000 -0.00000 2.06305 R30 2.06465 0.00000 0.00000 0.00001 0.00001 2.06466 R31 2.06446 0.00001 -0.00000 0.00002 0.00002 2.06447 R32 1.81631 0.00002 -0.00003 0.00004 0.00001 1.81633 A1 1.87313 0.00000 -0.00011 -0.00005 -0.00016 1.87298 A2 1.90584 -0.00002 -0.00008 -0.00015 -0.00023 1.90560 A3 1.92439 0.00000 0.00005 0.00009 0.00014 1.92453 A4 1.95053 -0.00002 -0.00005 -0.00010 -0.00015 1.95038 A5 1.83326 0.00001 0.00014 0.00006 0.00021 1.83347 A6 1.97342 0.00003 0.00005 0.00015 0.00020 1.97362 A7 1.85294 -0.00000 0.00001 -0.00003 -0.00002 1.85293 A8 1.99005 0.00001 -0.00005 0.00004 -0.00001 1.99004 A9 1.96425 -0.00001 0.00006 -0.00011 -0.00005 1.96420 A10 1.87855 -0.00000 -0.00002 0.00005 0.00002 1.87857 A11 1.87178 0.00001 -0.00002 0.00012 0.00010 1.87187 A12 1.90016 -0.00000 0.00002 -0.00005 -0.00003 1.90013 A13 1.90412 0.00000 -0.00004 0.00005 0.00001 1.90413 A14 1.93202 -0.00001 0.00001 -0.00009 -0.00008 1.93194 A15 1.89586 0.00000 -0.00000 0.00005 0.00005 1.89591 A16 1.91351 0.00000 -0.00003 0.00004 0.00001 1.91352 A17 1.91607 -0.00001 0.00008 -0.00012 -0.00004 1.91603 A18 1.90216 0.00000 -0.00001 0.00007 0.00005 1.90222 A19 1.90691 -0.00000 0.00003 -0.00002 0.00001 1.90692 A20 1.93288 0.00001 -0.00001 0.00008 0.00007 1.93295 A21 1.89810 -0.00000 -0.00002 0.00002 0.00000 1.89810 A22 1.91293 -0.00000 -0.00001 -0.00004 -0.00005 1.91288 A23 1.91130 0.00000 0.00000 0.00001 0.00001 1.91131 A24 1.90156 -0.00000 0.00000 -0.00005 -0.00004 1.90151 A25 1.90866 -0.00000 0.00002 -0.00003 -0.00001 1.90865 A26 1.93388 0.00000 -0.00003 0.00000 -0.00002 1.93386 A27 1.91723 -0.00000 0.00001 -0.00001 -0.00000 1.91723 A28 1.86020 0.00000 -0.00005 0.00009 0.00004 1.86024 A29 1.91919 0.00000 -0.00000 0.00002 0.00002 1.91921 A30 1.92392 -0.00000 0.00005 -0.00007 -0.00002 1.92390 A31 1.91950 0.00000 0.00003 -0.00001 0.00002 1.91952 A32 1.91824 0.00000 0.00002 0.00002 0.00004 1.91829 A33 1.91699 -0.00000 -0.00001 -0.00001 -0.00002 1.91697 A34 1.86886 0.00000 -0.00005 0.00006 0.00001 1.86887 A35 1.92085 0.00000 0.00000 -0.00002 -0.00002 1.92083 A36 1.91889 -0.00000 0.00001 -0.00004 -0.00003 1.91886 A37 1.91502 -0.00000 0.00002 -0.00003 -0.00001 1.91500 A38 1.93512 -0.00000 -0.00000 0.00000 -0.00000 1.93512 A39 1.90890 0.00000 0.00001 -0.00002 -0.00001 1.90889 A40 1.92307 -0.00000 0.00001 -0.00000 0.00001 1.92308 A41 1.91935 -0.00000 0.00000 -0.00001 -0.00001 1.91934 A42 1.86174 0.00000 -0.00003 0.00005 0.00002 1.86176 A43 1.91570 0.00000 0.00000 0.00001 0.00001 1.91572 A44 1.91918 -0.00000 0.00002 -0.00003 -0.00001 1.91917 A45 1.91765 0.00000 0.00000 0.00001 0.00002 1.91767 A46 1.92174 -0.00000 0.00001 -0.00002 -0.00001 1.92173 A47 1.91927 -0.00000 0.00001 -0.00004 -0.00003 1.91924 A48 1.86986 0.00000 -0.00005 0.00007 0.00002 1.86989 A49 1.90814 0.00000 -0.00000 0.00002 0.00002 1.90816 A50 1.91367 0.00000 0.00002 0.00001 0.00003 1.91370 A51 1.90822 -0.00000 -0.00001 0.00001 -0.00000 1.90822 A52 1.91201 -0.00000 0.00000 -0.00002 -0.00002 1.91199 A53 1.90858 0.00000 -0.00000 -0.00002 -0.00002 1.90856 A54 1.91316 0.00000 0.00000 0.00000 0.00000 1.91316 A55 1.91013 0.00000 0.00001 -0.00002 -0.00001 1.91012 A56 1.90782 0.00000 0.00000 -0.00001 -0.00001 1.90782 A57 1.91333 -0.00000 -0.00000 -0.00000 -0.00000 1.91333 A58 1.90668 -0.00000 -0.00000 0.00002 0.00002 1.90670 A59 1.91195 0.00000 -0.00001 0.00001 0.00000 1.91195 A60 1.91386 0.00000 -0.00000 0.00000 0.00000 1.91386 A61 1.91343 0.00000 0.00001 0.00000 0.00001 1.91344 A62 1.92043 -0.00000 0.00001 -0.00002 -0.00001 1.92042 A63 1.91945 0.00000 0.00001 0.00000 0.00001 1.91947 A64 1.92018 -0.00000 0.00001 -0.00003 -0.00002 1.92015 A65 1.91999 -0.00000 0.00001 -0.00002 -0.00001 1.91998 A66 1.87001 0.00000 -0.00004 0.00006 0.00002 1.87003 A67 1.89203 -0.00002 0.00024 -0.00025 -0.00001 1.89203 D1 -1.15332 -0.00001 0.00023 -0.00013 0.00010 -1.15322 D2 3.06468 -0.00001 0.00028 -0.00019 0.00009 3.06477 D3 0.88931 -0.00001 0.00025 -0.00007 0.00018 0.88949 D4 3.06021 0.00001 0.00045 0.00009 0.00054 3.06075 D5 0.99503 0.00001 0.00050 0.00003 0.00053 0.99556 D6 -1.18034 0.00001 0.00047 0.00015 0.00062 -1.17972 D7 0.99602 -0.00000 0.00027 -0.00003 0.00024 0.99627 D8 -1.06916 -0.00000 0.00032 -0.00009 0.00023 -1.06892 D9 3.03866 -0.00000 0.00028 0.00004 0.00032 3.03898 D10 1.12268 -0.00001 -0.00021 -0.00055 -0.00076 1.12192 D11 3.13555 -0.00000 -0.00024 -0.00053 -0.00077 3.13478 D12 -1.01636 -0.00000 -0.00017 -0.00052 -0.00070 -1.01706 D13 0.90851 0.00001 -0.00015 0.00028 0.00013 0.90864 D14 -1.19860 0.00000 -0.00008 0.00025 0.00016 -1.19843 D15 2.99674 0.00000 -0.00007 0.00019 0.00011 2.99685 D16 -1.14198 0.00000 -0.00012 0.00026 0.00014 -1.14184 D17 3.03410 0.00000 -0.00006 0.00023 0.00017 3.03427 D18 0.94625 0.00000 -0.00005 0.00017 0.00012 0.94637 D19 3.11771 -0.00000 -0.00009 0.00012 0.00003 3.11774 D20 1.01061 -0.00000 -0.00003 0.00009 0.00006 1.01067 D21 -1.07724 -0.00000 -0.00002 0.00003 0.00001 -1.07723 D22 -0.89646 0.00000 0.00001 -0.00009 -0.00008 -0.89655 D23 1.21226 0.00000 0.00001 -0.00011 -0.00010 1.21217 D24 -2.98189 0.00000 0.00000 -0.00011 -0.00010 -2.98199 D25 1.13494 -0.00000 0.00005 -0.00012 -0.00007 1.13487 D26 -3.03952 -0.00000 0.00005 -0.00013 -0.00008 -3.03960 D27 -0.95048 -0.00000 0.00004 -0.00013 -0.00009 -0.95057 D28 -3.12041 -0.00000 0.00002 -0.00002 -0.00001 -3.12041 D29 -1.01168 -0.00000 0.00002 -0.00004 -0.00002 -1.01170 D30 1.07736 -0.00000 0.00001 -0.00004 -0.00003 1.07733 D31 3.13776 0.00000 0.00002 -0.00013 -0.00011 3.13765 D32 1.09228 -0.00000 0.00008 -0.00023 -0.00014 1.09214 D33 -1.03766 -0.00000 0.00003 -0.00013 -0.00010 -1.03776 D34 1.03625 -0.00000 0.00009 -0.00017 -0.00008 1.03617 D35 -1.00923 -0.00000 0.00015 -0.00026 -0.00011 -1.00934 D36 -3.13918 -0.00000 0.00010 -0.00017 -0.00007 -3.13924 D37 -1.06136 0.00000 0.00002 -0.00008 -0.00007 -1.06143 D38 -3.10684 -0.00000 0.00008 -0.00018 -0.00010 -3.10694 D39 1.04640 0.00000 0.00003 -0.00008 -0.00006 1.04635 D40 -1.05709 0.00000 -0.00003 0.00004 0.00001 -1.05708 D41 -3.11039 -0.00000 0.00000 -0.00004 -0.00004 -3.11043 D42 1.05948 -0.00000 -0.00002 0.00000 -0.00001 1.05946 D43 1.02367 0.00000 -0.00004 0.00006 0.00002 1.02369 D44 -1.02963 -0.00000 -0.00000 -0.00002 -0.00003 -1.02966 D45 3.14024 0.00000 -0.00002 0.00002 -0.00000 3.14023 D46 3.11970 0.00000 -0.00003 0.00008 0.00005 3.11975 D47 1.06640 -0.00000 0.00000 -0.00000 -0.00000 1.06640 D48 -1.04692 0.00000 -0.00002 0.00004 0.00002 -1.04690 D49 1.03803 -0.00000 -0.00000 -0.00007 -0.00007 1.03796 D50 -1.09019 0.00000 -0.00002 -0.00005 -0.00007 -1.09026 D51 -3.13843 -0.00000 0.00002 -0.00010 -0.00009 -3.13852 D52 -3.14001 0.00000 0.00002 -0.00006 -0.00004 -3.14005 D53 1.01496 0.00000 0.00001 -0.00005 -0.00004 1.01492 D54 -1.03328 -0.00000 0.00004 -0.00010 -0.00006 -1.03334 D55 -1.04894 -0.00000 0.00002 -0.00011 -0.00009 -1.04902 D56 3.10604 0.00000 0.00000 -0.00009 -0.00009 3.10595 D57 1.05779 -0.00000 0.00004 -0.00015 -0.00011 1.05768 D58 -1.05726 -0.00000 -0.00000 -0.00003 -0.00004 -1.05730 D59 1.05937 -0.00000 0.00002 -0.00007 -0.00005 1.05932 D60 3.11333 -0.00000 -0.00002 0.00001 -0.00002 3.11332 D61 -3.13994 -0.00000 -0.00003 -0.00003 -0.00006 -3.14000 D62 -1.02331 -0.00000 -0.00000 -0.00007 -0.00007 -1.02339 D63 1.03065 0.00000 -0.00005 0.00001 -0.00004 1.03062 D64 1.05116 0.00000 -0.00002 0.00005 0.00003 1.05119 D65 -3.11540 0.00000 0.00000 0.00001 0.00001 -3.11538 D66 -1.06143 0.00000 -0.00004 0.00009 0.00005 -1.06138 D67 1.04112 0.00000 -0.00002 0.00008 0.00006 1.04118 D68 3.13753 0.00000 -0.00001 0.00007 0.00006 3.13759 D69 -1.04779 0.00000 -0.00000 0.00008 0.00008 -1.04771 D70 -3.14067 -0.00000 0.00001 0.00004 0.00005 -3.14062 D71 -1.04426 -0.00000 0.00002 0.00003 0.00005 -1.04421 D72 1.05361 -0.00000 0.00002 0.00005 0.00007 1.05368 D73 -1.09474 0.00000 -0.00002 0.00012 0.00010 -1.09465 D74 1.00167 0.00000 -0.00001 0.00011 0.00010 1.00177 D75 3.09953 0.00000 -0.00001 0.00013 0.00012 3.09965 D76 -1.03870 0.00000 0.00001 0.00000 0.00001 -1.03869 D77 1.04884 -0.00000 0.00001 0.00001 0.00002 1.04886 D78 -3.13606 0.00000 0.00001 0.00000 0.00001 -3.13605 D79 1.07705 0.00000 0.00004 -0.00003 0.00001 1.07706 D80 -3.11859 -0.00000 0.00004 -0.00003 0.00002 -3.11857 D81 -1.02031 -0.00000 0.00004 -0.00003 0.00001 -1.02029 D82 3.13155 0.00000 -0.00002 0.00000 -0.00001 3.13154 D83 -1.06409 -0.00000 -0.00001 0.00001 -0.00000 -1.06409 D84 1.03419 -0.00000 -0.00001 0.00001 -0.00001 1.03419 D85 -1.04031 0.00000 0.00000 0.00008 0.00008 -1.04023 D86 -3.13775 0.00000 -0.00002 0.00007 0.00005 -3.13769 D87 1.04837 0.00000 -0.00002 0.00010 0.00008 1.04845 D88 1.09507 0.00000 0.00001 0.00007 0.00008 1.09515 D89 -1.00236 -0.00000 -0.00001 0.00006 0.00005 -1.00231 D90 -3.09942 -0.00000 -0.00001 0.00008 0.00007 -3.09935 D91 -3.14071 0.00000 -0.00002 0.00013 0.00010 -3.14060 D92 1.04505 0.00000 -0.00004 0.00012 0.00007 1.04512 D93 -1.05202 0.00000 -0.00004 0.00014 0.00010 -1.05192 D94 1.03662 0.00000 0.00001 0.00002 0.00002 1.03665 D95 -1.05162 -0.00000 0.00000 0.00003 0.00003 -1.05159 D96 3.13483 -0.00000 0.00001 0.00001 0.00002 3.13485 D97 -1.07846 0.00000 -0.00002 0.00006 0.00004 -1.07843 D98 3.11648 0.00000 -0.00003 0.00007 0.00004 3.11652 D99 1.01974 0.00000 -0.00002 0.00005 0.00003 1.01977 D100 -3.13495 0.00000 0.00002 0.00001 0.00003 -3.13492 D101 1.05999 -0.00000 0.00002 0.00002 0.00004 1.06003 D102 -1.03674 -0.00000 0.00002 0.00000 0.00002 -1.03672 D103 1.04392 0.00000 -0.00001 0.00001 0.00001 1.04393 D104 -3.12524 -0.00000 0.00001 -0.00003 -0.00002 -3.12526 D105 -1.06925 0.00000 -0.00003 0.00003 0.00000 -1.06925 D106 -1.04472 -0.00000 0.00000 -0.00000 0.00000 -1.04472 D107 1.06931 -0.00000 0.00002 -0.00005 -0.00003 1.06928 D108 3.12529 0.00000 -0.00002 0.00002 0.00000 3.12529 D109 -3.14108 0.00000 0.00000 0.00004 0.00004 -3.14104 D110 -1.02706 -0.00000 0.00002 -0.00001 0.00001 -1.02705 D111 1.02893 0.00000 -0.00002 0.00005 0.00004 1.02897 D112 -1.04433 -0.00000 -0.00000 -0.00005 -0.00005 -1.04438 D113 3.12468 0.00000 -0.00002 0.00000 -0.00002 3.12465 D114 1.06852 -0.00000 0.00002 -0.00005 -0.00003 1.06849 D115 1.04534 -0.00000 0.00001 -0.00006 -0.00005 1.04529 D116 -1.06884 0.00000 -0.00001 -0.00002 -0.00003 -1.06887 D117 -3.12500 -0.00000 0.00003 -0.00007 -0.00004 -3.12504 D118 3.14090 -0.00000 0.00000 -0.00004 -0.00004 3.14086 D119 1.02672 0.00000 -0.00002 0.00000 -0.00002 1.02670 D120 -1.02944 -0.00000 0.00002 -0.00005 -0.00003 -1.02946 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001050 0.001800 YES RMS Displacement 0.000170 0.001200 YES Predicted change in Energy=-4.866378D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0953 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0872 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5247 -DE/DX = 0.0 ! ! R4 R(1,29) 1.429 -DE/DX = -0.0001 ! ! R5 R(4,5) 1.0973 -DE/DX = 0.0 ! ! R6 R(4,6) 1.5417 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5423 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0901 -DE/DX = 0.0 ! ! R9 R(6,9) 1.5366 -DE/DX = 0.0 ! ! R10 R(6,10) 1.5363 -DE/DX = 0.0 ! ! R11 R(7,11) 1.0926 -DE/DX = 0.0 ! ! R12 R(7,12) 1.5376 -DE/DX = 0.0 ! ! R13 R(7,13) 1.5362 -DE/DX = 0.0 ! ! R14 R(9,14) 1.0922 -DE/DX = 0.0 ! ! R15 R(9,15) 1.0909 -DE/DX = 0.0 ! ! R16 R(9,16) 1.5357 -DE/DX = 0.0 ! ! R17 R(10,17) 1.0926 -DE/DX = 0.0 ! ! R18 R(10,18) 1.0924 -DE/DX = 0.0 ! ! R19 R(10,19) 1.5359 -DE/DX = 0.0 ! ! R20 R(12,16) 1.5358 -DE/DX = 0.0 ! ! R21 R(12,20) 1.091 -DE/DX = 0.0 ! ! R22 R(12,21) 1.0924 -DE/DX = 0.0 ! ! R23 R(13,19) 1.5359 -DE/DX = 0.0 ! ! R24 R(13,22) 1.0924 -DE/DX = 0.0 ! ! R25 R(13,23) 1.0924 -DE/DX = 0.0 ! ! R26 R(16,24) 1.0917 -DE/DX = 0.0 ! ! R27 R(16,25) 1.5357 -DE/DX = 0.0 ! ! R28 R(19,25) 1.5358 -DE/DX = 0.0 ! ! R29 R(19,26) 1.0917 -DE/DX = 0.0 ! ! R30 R(25,27) 1.0926 -DE/DX = 0.0 ! ! R31 R(25,28) 1.0925 -DE/DX = 0.0 ! ! R32 R(29,30) 0.9612 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.3226 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.1964 -DE/DX = 0.0 ! ! A3 A(2,1,29) 110.2596 -DE/DX = 0.0 ! ! A4 A(3,1,4) 111.757 -DE/DX = 0.0 ! ! A5 A(3,1,29) 105.0383 -DE/DX = 0.0 ! ! A6 A(4,1,29) 113.0686 -DE/DX = 0.0 ! ! A7 A(1,4,5) 106.1659 -DE/DX = 0.0 ! ! A8 A(1,4,6) 114.0217 -DE/DX = 0.0 ! ! A9 A(1,4,7) 112.5434 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.6329 -DE/DX = 0.0 ! ! A11 A(5,4,7) 107.2449 -DE/DX = 0.0 ! ! A12 A(6,4,7) 108.8712 -DE/DX = 0.0 ! ! A13 A(4,6,8) 109.0983 -DE/DX = 0.0 ! ! A14 A(4,6,9) 110.6964 -DE/DX = 0.0 ! ! A15 A(4,6,10) 108.625 -DE/DX = 0.0 ! ! A16 A(8,6,9) 109.6361 -DE/DX = 0.0 ! ! A17 A(8,6,10) 109.7825 -DE/DX = 0.0 ! ! A18 A(9,6,10) 108.9858 -DE/DX = 0.0 ! ! A19 A(4,7,11) 109.2579 -DE/DX = 0.0 ! ! A20 A(4,7,12) 110.7456 -DE/DX = 0.0 ! ! A21 A(4,7,13) 108.7532 -DE/DX = 0.0 ! ! A22 A(11,7,12) 109.6029 -DE/DX = 0.0 ! ! A23 A(11,7,13) 109.5096 -DE/DX = 0.0 ! ! A24 A(12,7,13) 108.9513 -DE/DX = 0.0 ! ! A25 A(6,9,14) 109.3584 -DE/DX = 0.0 ! ! A26 A(6,9,15) 110.8032 -DE/DX = 0.0 ! ! A27 A(6,9,16) 109.8491 -DE/DX = 0.0 ! ! A28 A(14,9,15) 106.5814 -DE/DX = 0.0 ! ! A29 A(14,9,16) 109.9614 -DE/DX = 0.0 ! ! A30 A(15,9,16) 110.2324 -DE/DX = 0.0 ! ! A31 A(6,10,17) 109.9795 -DE/DX = 0.0 ! ! A32 A(6,10,18) 109.9072 -DE/DX = 0.0 ! ! A33 A(6,10,19) 109.8357 -DE/DX = 0.0 ! ! A34 A(17,10,18) 107.0779 -DE/DX = 0.0 ! ! A35 A(17,10,19) 110.0567 -DE/DX = 0.0 ! ! A36 A(18,10,19) 109.9443 -DE/DX = 0.0 ! ! A37 A(7,12,16) 109.7224 -DE/DX = 0.0 ! ! A38 A(7,12,20) 110.874 -DE/DX = 0.0 ! ! A39 A(7,12,21) 109.3719 -DE/DX = 0.0 ! ! A40 A(16,12,20) 110.184 -DE/DX = 0.0 ! ! A41 A(16,12,21) 109.9705 -DE/DX = 0.0 ! ! A42 A(20,12,21) 106.6701 -DE/DX = 0.0 ! ! A43 A(7,13,19) 109.7618 -DE/DX = 0.0 ! ! A44 A(7,13,22) 109.9607 -DE/DX = 0.0 ! ! A45 A(7,13,23) 109.8732 -DE/DX = 0.0 ! ! A46 A(19,13,22) 110.1077 -DE/DX = 0.0 ! ! A47 A(19,13,23) 109.9661 -DE/DX = 0.0 ! ! A48 A(22,13,23) 107.1353 -DE/DX = 0.0 ! ! A49 A(9,16,12) 109.3286 -DE/DX = 0.0 ! ! A50 A(9,16,24) 109.6453 -DE/DX = 0.0 ! ! A51 A(9,16,25) 109.3332 -DE/DX = 0.0 ! ! A52 A(12,16,24) 109.55 -DE/DX = 0.0 ! ! A53 A(12,16,25) 109.3535 -DE/DX = 0.0 ! ! A54 A(24,16,25) 109.6157 -DE/DX = 0.0 ! ! A55 A(10,19,13) 109.4423 -DE/DX = 0.0 ! ! A56 A(10,19,25) 109.3102 -DE/DX = 0.0 ! ! A57 A(10,19,26) 109.626 -DE/DX = 0.0 ! ! A58 A(13,19,25) 109.2447 -DE/DX = 0.0 ! ! A59 A(13,19,26) 109.5468 -DE/DX = 0.0 ! ! A60 A(25,19,26) 109.6562 -DE/DX = 0.0 ! ! A61 A(16,25,19) 109.6313 -DE/DX = 0.0 ! ! A62 A(16,25,27) 110.0325 -DE/DX = 0.0 ! ! A63 A(16,25,28) 109.9766 -DE/DX = 0.0 ! ! A64 A(19,25,27) 110.0179 -DE/DX = 0.0 ! ! A65 A(19,25,28) 110.0074 -DE/DX = 0.0 ! ! A66 A(27,25,28) 107.1436 -DE/DX = 0.0 ! ! A67 A(1,29,30) 108.4056 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -66.0806 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 175.5935 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) 50.9539 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 175.3373 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 57.0113 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -67.6282 -DE/DX = 0.0 ! ! D7 D(29,1,4,5) 57.0679 -DE/DX = 0.0 ! ! D8 D(29,1,4,6) -61.2581 -DE/DX = 0.0 ! ! D9 D(29,1,4,7) 174.1024 -DE/DX = 0.0 ! ! D10 D(2,1,29,30) 64.325 -DE/DX = 0.0 ! ! D11 D(3,1,29,30) 179.6537 -DE/DX = 0.0 ! ! D12 D(4,1,29,30) -58.233 -DE/DX = 0.0 ! ! D13 D(1,4,6,8) 52.0535 -DE/DX = 0.0 ! ! D14 D(1,4,6,9) -68.6745 -DE/DX = 0.0 ! ! D15 D(1,4,6,10) 171.7003 -DE/DX = 0.0 ! ! D16 D(5,4,6,8) -65.4308 -DE/DX = 0.0 ! ! D17 D(5,4,6,9) 173.8411 -DE/DX = 0.0 ! ! D18 D(5,4,6,10) 54.2159 -DE/DX = 0.0 ! ! D19 D(7,4,6,8) 178.6318 -DE/DX = 0.0 ! ! D20 D(7,4,6,9) 57.9038 -DE/DX = 0.0 ! ! D21 D(7,4,6,10) -61.7214 -DE/DX = 0.0 ! ! D22 D(1,4,7,11) -51.3636 -DE/DX = 0.0 ! ! D23 D(1,4,7,12) 69.4575 -DE/DX = 0.0 ! ! D24 D(1,4,7,13) -170.8496 -DE/DX = 0.0 ! ! D25 D(5,4,7,11) 65.0273 -DE/DX = 0.0 ! ! D26 D(5,4,7,12) -174.1516 -DE/DX = 0.0 ! ! D27 D(5,4,7,13) -54.4586 -DE/DX = 0.0 ! ! D28 D(6,4,7,11) -178.7861 -DE/DX = 0.0 ! ! D29 D(6,4,7,12) -57.965 -DE/DX = 0.0 ! ! D30 D(6,4,7,13) 61.7279 -DE/DX = 0.0 ! ! D31 D(4,6,9,14) 179.7806 -DE/DX = 0.0 ! ! D32 D(4,6,9,15) 62.5832 -DE/DX = 0.0 ! ! D33 D(4,6,9,16) -59.4537 -DE/DX = 0.0 ! ! D34 D(8,6,9,14) 59.3726 -DE/DX = 0.0 ! ! D35 D(8,6,9,15) -57.8248 -DE/DX = 0.0 ! ! D36 D(8,6,9,16) -179.8616 -DE/DX = 0.0 ! ! D37 D(10,6,9,14) -60.8113 -DE/DX = 0.0 ! ! D38 D(10,6,9,15) -178.0087 -DE/DX = 0.0 ! ! D39 D(10,6,9,16) 59.9545 -DE/DX = 0.0 ! ! D40 D(4,6,10,17) -60.5668 -DE/DX = 0.0 ! ! D41 D(4,6,10,18) -178.2122 -DE/DX = 0.0 ! ! D42 D(4,6,10,19) 60.7035 -DE/DX = 0.0 ! ! D43 D(8,6,10,17) 58.652 -DE/DX = 0.0 ! ! D44 D(8,6,10,18) -58.9934 -DE/DX = 0.0 ! ! D45 D(8,6,10,19) 179.9223 -DE/DX = 0.0 ! ! D46 D(9,6,10,17) 178.7456 -DE/DX = 0.0 ! ! D47 D(9,6,10,18) 61.1002 -DE/DX = 0.0 ! ! D48 D(9,6,10,19) -59.9841 -DE/DX = 0.0 ! ! D49 D(4,7,12,16) 59.4745 -DE/DX = 0.0 ! ! D50 D(4,7,12,20) -62.4631 -DE/DX = 0.0 ! ! D51 D(4,7,12,21) -179.819 -DE/DX = 0.0 ! ! D52 D(11,7,12,16) -179.9093 -DE/DX = 0.0 ! ! D53 D(11,7,12,20) 58.1532 -DE/DX = 0.0 ! ! D54 D(11,7,12,21) -59.2027 -DE/DX = 0.0 ! ! D55 D(13,7,12,16) -60.0996 -DE/DX = 0.0 ! ! D56 D(13,7,12,20) 177.9628 -DE/DX = 0.0 ! ! D57 D(13,7,12,21) 60.6069 -DE/DX = 0.0 ! ! D58 D(4,7,13,19) -60.5767 -DE/DX = 0.0 ! ! D59 D(4,7,13,22) 60.6972 -DE/DX = 0.0 ! ! D60 D(4,7,13,23) 178.3809 -DE/DX = 0.0 ! ! D61 D(11,7,13,19) -179.9055 -DE/DX = 0.0 ! ! D62 D(11,7,13,22) -58.6316 -DE/DX = 0.0 ! ! D63 D(11,7,13,23) 59.0521 -DE/DX = 0.0 ! ! D64 D(12,7,13,19) 60.227 -DE/DX = 0.0 ! ! D65 D(12,7,13,22) -178.499 -DE/DX = 0.0 ! ! D66 D(12,7,13,23) -60.8153 -DE/DX = 0.0 ! ! D67 D(6,9,16,12) 59.6518 -DE/DX = 0.0 ! ! D68 D(6,9,16,24) 179.7673 -DE/DX = 0.0 ! ! D69 D(6,9,16,25) -60.0338 -DE/DX = 0.0 ! ! D70 D(14,9,16,12) -179.947 -DE/DX = 0.0 ! ! D71 D(14,9,16,24) -59.8315 -DE/DX = 0.0 ! ! D72 D(14,9,16,25) 60.3675 -DE/DX = 0.0 ! ! D73 D(15,9,16,12) -62.7243 -DE/DX = 0.0 ! ! D74 D(15,9,16,24) 57.3913 -DE/DX = 0.0 ! ! D75 D(15,9,16,25) 177.5902 -DE/DX = 0.0 ! ! D76 D(6,10,19,13) -59.5133 -DE/DX = 0.0 ! ! D77 D(6,10,19,25) 60.0942 -DE/DX = 0.0 ! ! D78 D(6,10,19,26) -179.6832 -DE/DX = 0.0 ! ! D79 D(17,10,19,13) 61.7106 -DE/DX = 0.0 ! ! D80 D(17,10,19,25) -178.6819 -DE/DX = 0.0 ! ! D81 D(17,10,19,26) -58.4593 -DE/DX = 0.0 ! ! D82 D(18,10,19,13) 179.4247 -DE/DX = 0.0 ! ! D83 D(18,10,19,25) -60.9678 -DE/DX = 0.0 ! ! D84 D(18,10,19,26) 59.2548 -DE/DX = 0.0 ! ! D85 D(7,12,16,9) -59.6056 -DE/DX = 0.0 ! ! D86 D(7,12,16,24) -179.7796 -DE/DX = 0.0 ! ! D87 D(7,12,16,25) 60.0674 -DE/DX = 0.0 ! ! D88 D(20,12,16,9) 62.7431 -DE/DX = 0.0 ! ! D89 D(20,12,16,24) -57.4308 -DE/DX = 0.0 ! ! D90 D(20,12,16,25) -177.5839 -DE/DX = 0.0 ! ! D91 D(21,12,16,9) -179.9492 -DE/DX = 0.0 ! ! D92 D(21,12,16,24) 59.8769 -DE/DX = 0.0 ! ! D93 D(21,12,16,25) -60.2762 -DE/DX = 0.0 ! ! D94 D(7,13,19,10) 59.3942 -DE/DX = 0.0 ! ! D95 D(7,13,19,25) -60.2535 -DE/DX = 0.0 ! ! D96 D(7,13,19,26) 179.6126 -DE/DX = 0.0 ! ! D97 D(22,13,19,10) -61.7913 -DE/DX = 0.0 ! ! D98 D(22,13,19,25) 178.561 -DE/DX = 0.0 ! ! D99 D(22,13,19,26) 58.4271 -DE/DX = 0.0 ! ! D100 D(23,13,19,10) -179.6194 -DE/DX = 0.0 ! ! D101 D(23,13,19,25) 60.7328 -DE/DX = 0.0 ! ! D102 D(23,13,19,26) -59.401 -DE/DX = 0.0 ! ! D103 D(9,16,25,19) 59.8123 -DE/DX = 0.0 ! ! D104 D(9,16,25,27) -179.0631 -DE/DX = 0.0 ! ! D105 D(9,16,25,28) -61.2637 -DE/DX = 0.0 ! ! D106 D(12,16,25,19) -59.8579 -DE/DX = 0.0 ! ! D107 D(12,16,25,27) 61.2667 -DE/DX = 0.0 ! ! D108 D(12,16,25,28) 179.0661 -DE/DX = 0.0 ! ! D109 D(24,16,25,19) -179.9707 -DE/DX = 0.0 ! ! D110 D(24,16,25,27) -58.846 -DE/DX = 0.0 ! ! D111 D(24,16,25,28) 58.9533 -DE/DX = 0.0 ! ! D112 D(10,19,25,16) -59.8358 -DE/DX = 0.0 ! ! D113 D(10,19,25,27) 179.0308 -DE/DX = 0.0 ! ! D114 D(10,19,25,28) 61.2216 -DE/DX = 0.0 ! ! D115 D(13,19,25,16) 59.8935 -DE/DX = 0.0 ! ! D116 D(13,19,25,27) -61.24 -DE/DX = 0.0 ! ! D117 D(13,19,25,28) -179.0491 -DE/DX = 0.0 ! ! D118 D(26,19,25,16) 179.9602 -DE/DX = 0.0 ! ! D119 D(26,19,25,27) 58.8267 -DE/DX = 0.0 ! ! D120 D(26,19,25,28) -58.9824 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.362571 -0.572786 -0.060765 2 1 0 2.699676 -1.349223 -0.755939 3 1 0 2.229076 -1.043390 0.910174 4 6 0 1.062938 0.033621 -0.578367 5 1 0 1.317960 0.552036 -1.511307 6 6 0 0.430635 1.068681 0.373243 7 6 0 0.007471 -1.036578 -0.923777 8 1 0 1.180757 1.813653 0.639209 9 6 0 -0.093850 0.386643 1.646383 10 6 0 -0.742698 1.747394 -0.349756 11 1 0 0.455472 -1.785592 -1.581044 12 6 0 -0.516225 -1.716758 0.351937 13 6 0 -1.166648 -0.357556 -1.645061 14 1 0 -0.532835 1.138860 2.305476 15 1 0 0.722627 -0.076106 2.202443 16 6 0 -1.148694 -0.666495 1.276975 17 1 0 -0.383758 2.257039 -1.247116 18 1 0 -1.186940 2.508667 0.295507 19 6 0 -1.799441 0.698551 -0.726780 20 1 0 0.287722 -2.240536 0.871279 21 1 0 -1.258468 -2.471269 0.081679 22 1 0 -0.817196 0.108974 -2.568949 23 1 0 -1.913179 -1.104701 -1.924141 24 1 0 -1.515949 -1.151715 2.183282 25 6 0 -2.315608 0.016400 0.548746 26 1 0 -2.628819 1.183567 -1.245183 27 1 0 -3.081182 -0.720657 0.295084 28 1 0 -2.783797 0.754515 1.204078 29 8 0 3.393593 0.396880 0.135818 30 1 0 3.555522 0.841527 -0.700771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095335 0.000000 3 H 1.087204 1.758104 0.000000 4 C 1.524693 2.150047 2.176140 0.000000 5 H 2.111992 2.468706 3.039587 1.097345 0.000000 6 C 2.571994 3.502835 2.825514 1.541661 2.146111 7 C 2.550763 2.715490 2.880791 1.542285 2.141557 8 H 2.753496 3.775888 3.055337 2.159835 2.497042 9 C 3.141475 4.072857 2.825417 2.532251 3.462884 10 C 3.887088 4.648006 4.267006 2.499921 2.650357 11 H 2.723816 2.430569 3.146856 2.164234 2.492640 12 C 3.125135 3.421183 2.881273 2.534373 3.461696 13 C 3.874494 4.089303 4.304711 2.502380 2.649249 14 H 4.112446 5.100191 3.786454 3.476291 4.282247 15 H 2.838701 3.779097 2.207937 2.803704 3.813256 16 C 3.758632 4.405543 3.418468 2.970483 3.917105 17 H 4.117968 4.770109 4.730077 2.735643 2.423360 18 H 4.713949 5.576257 4.966295 3.457089 3.656160 19 C 4.402525 4.943307 4.684328 2.942341 3.217940 20 H 2.820478 3.042991 2.281124 2.806104 3.812684 21 H 4.091021 4.198511 3.858524 3.478369 4.279714 22 H 4.106909 4.216839 4.765713 2.739160 2.423593 23 H 4.694374 4.764758 5.019500 3.458923 3.654513 24 H 4.518166 5.142909 3.956987 3.960098 4.958204 25 C 4.754367 5.359123 4.680591 3.561636 4.211120 26 H 5.422325 5.920072 5.762296 3.923785 4.005836 27 H 5.457375 5.909150 5.355495 4.301811 4.922930 28 H 5.463210 6.191596 5.333642 4.300485 4.923284 29 O 1.428952 2.079814 2.007512 2.464543 2.654308 30 H 1.957809 2.352637 2.812030 2.623103 2.397386 6 7 8 9 10 6 C 0.000000 7 C 2.508674 0.000000 8 H 1.090139 3.455914 0.000000 9 C 1.536602 2.939651 2.162262 0.000000 10 C 1.536258 2.939857 2.163821 2.501443 0.000000 11 H 3.459296 1.092578 4.290702 3.928950 3.928572 12 C 2.942052 1.537644 3.927604 2.505652 3.541753 13 C 2.942620 1.536189 3.929675 3.540951 2.507661 14 H 2.160261 3.930972 2.483584 1.092219 2.732144 15 H 2.177560 3.347717 2.494949 1.090859 3.462087 16 C 2.514329 2.513362 3.461823 1.535663 2.939038 17 H 2.168177 3.332495 2.490486 3.457566 1.092626 18 H 2.167061 3.934722 2.491418 2.742754 1.092361 19 C 2.514018 2.512850 3.462796 2.939087 1.535879 20 H 3.349534 2.179514 4.157861 2.765584 4.296077 21 H 3.933106 2.161453 4.961976 3.460101 4.271916 22 H 3.336857 2.167708 4.146086 4.285949 2.759491 23 H 3.936372 2.166625 4.965883 4.275828 3.461670 24 H 3.463465 3.462352 4.295321 2.162677 3.926707 25 C 2.946175 2.945128 3.932285 2.505613 2.505532 26 H 3.463057 3.461557 4.296605 3.927126 2.162671 27 H 3.942169 3.335447 4.970440 3.460676 3.460578 28 H 3.334901 3.940427 4.142287 2.750778 2.750690 29 O 3.047426 3.826665 2.675311 3.800549 4.378193 30 H 3.312102 4.020656 2.894837 4.362793 4.406643 11 12 13 14 15 11 H 0.000000 12 C 2.164567 0.000000 13 C 2.162096 2.501696 0.000000 14 H 4.963286 3.459934 4.271735 0.000000 15 H 4.160347 2.766020 4.295563 1.750126 0.000000 16 C 3.463235 1.535827 2.938377 2.167118 2.169537 17 H 4.142304 4.285508 2.758148 3.727393 4.308956 18 H 4.965846 4.278699 3.461423 2.518770 3.736830 19 C 3.461989 2.940067 1.535913 3.315530 3.942241 20 H 2.499800 1.091050 3.463058 3.761722 2.577964 21 H 2.484430 1.092360 2.730905 4.301726 3.762869 22 H 2.486971 3.457667 1.092399 4.990145 5.017120 23 H 2.488341 2.739822 1.092438 4.982827 5.003416 24 H 4.296330 2.161607 3.925418 2.495631 2.483651 25 C 3.932183 2.506062 2.504544 2.743045 3.460367 26 H 4.294365 3.927561 2.161691 4.123388 4.970422 27 H 4.142688 2.752173 2.749808 3.740795 4.303769 28 H 4.970102 3.460523 3.459692 2.535276 3.739207 29 O 4.042691 4.449815 4.953433 4.546954 3.410090 30 H 4.157757 4.922615 4.962698 5.083364 4.158845 16 17 18 19 20 16 C 0.000000 17 H 3.937411 0.000000 18 H 3.323612 1.757300 0.000000 19 C 2.510350 2.168822 2.167198 0.000000 20 H 2.169213 5.016638 5.006104 3.943130 0.000000 21 H 2.167485 4.988758 4.985038 3.315723 1.751402 22 H 3.937305 2.559159 3.755043 2.169331 4.310013 23 H 3.320181 3.754834 4.302405 2.167562 3.734764 24 H 1.091653 4.966798 4.131627 3.460103 2.481958 25 C 1.535692 3.460871 2.747621 1.535814 3.460508 26 H 3.460460 2.488503 2.491713 1.091719 4.970927 27 H 2.168306 4.303620 3.743887 2.168229 3.740528 28 H 2.167520 3.745146 2.540178 2.168018 4.302943 29 O 4.802643 4.431826 5.046427 5.272825 4.140447 30 H 5.321208 4.221385 5.124731 5.356935 4.759093 21 22 23 24 25 21 H 0.000000 22 H 3.725346 0.000000 23 H 2.513855 1.757829 0.000000 24 H 2.494846 4.966014 4.126854 0.000000 25 C 2.743026 3.460322 2.744810 2.162326 0.000000 26 H 4.122651 2.487788 2.491846 4.294927 2.162999 27 H 2.536231 3.743876 2.537061 2.490192 1.092566 28 H 3.740600 4.303485 3.741713 2.489978 1.092463 29 O 5.465426 5.012924 5.887275 5.540203 5.736745 30 H 5.895875 4.811173 5.932211 6.165272 6.059067 26 27 28 29 30 26 H 0.000000 27 H 2.490607 0.000000 28 H 2.491382 1.758079 0.000000 29 O 6.228603 6.572440 6.279270 0.000000 30 H 6.217673 6.890427 6.619893 0.961151 0.000000 Stoichiometry C11H18O Framework group C1[X(C11H18O)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.362595 -0.573800 -0.059441 2 1 0 2.698710 -1.355408 -0.749277 3 1 0 2.230093 -1.037225 0.915081 4 6 0 1.062521 0.029124 -0.579998 5 1 0 1.316605 0.540608 -1.517010 6 6 0 0.431566 1.071309 0.364706 7 6 0 0.006393 -1.043310 -0.916332 8 1 0 1.182178 1.818021 0.624337 9 6 0 -0.091632 0.398776 1.643420 10 6 0 -0.742424 1.744997 -0.361917 11 1 0 0.453455 -1.797246 -1.568591 12 6 0 -0.516013 -1.713967 0.364942 13 6 0 -1.168381 -0.369300 -1.641241 14 1 0 -0.529675 1.155926 2.297471 15 1 0 0.725365 -0.060087 2.201931 16 6 0 -1.147161 -0.656775 1.282962 17 1 0 -0.384384 2.247944 -1.263406 18 1 0 -1.185737 2.511103 0.278244 19 6 0 -1.799860 0.693686 -0.730020 20 1 0 0.288397 -2.234124 0.887197 21 1 0 -1.258753 -2.470250 0.101080 22 1 0 -0.819870 0.090341 -2.568930 23 1 0 -1.915418 -1.118282 -1.913973 24 1 0 -1.513500 -1.135230 2.193228 25 6 0 -2.314737 0.021054 0.551071 26 1 0 -2.629710 1.175095 -1.251024 27 1 0 -3.080785 -0.717648 0.303704 28 1 0 -2.781992 0.764083 1.201499 29 8 0 3.394083 0.397018 0.128838 30 1 0 3.555165 0.835467 -0.711179 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6124921 0.7958560 0.7844923 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.12726 -10.21310 -10.17146 -10.16981 -10.16804 Alpha occ. eigenvalues -- -10.16792 -10.16639 -10.16123 -10.16117 -10.15965 Alpha occ. eigenvalues -- -10.15930 -10.15888 -1.02173 -0.87238 -0.78077 Alpha occ. eigenvalues -- -0.76854 -0.76790 -0.70012 -0.66572 -0.63853 Alpha occ. eigenvalues -- -0.58599 -0.58450 -0.57428 -0.52674 -0.49541 Alpha occ. eigenvalues -- -0.47019 -0.45861 -0.45359 -0.44876 -0.42385 Alpha occ. eigenvalues -- -0.41117 -0.40659 -0.40238 -0.39423 -0.39081 Alpha occ. eigenvalues -- -0.38801 -0.35461 -0.33601 -0.32928 -0.32593 Alpha occ. eigenvalues -- -0.32493 -0.31798 -0.28757 -0.28205 -0.27895 Alpha occ. eigenvalues -- -0.27157 Alpha virt. eigenvalues -- 0.00396 0.02011 0.03226 0.03457 0.04796 Alpha virt. eigenvalues -- 0.05156 0.05509 0.05730 0.06356 0.08220 Alpha virt. eigenvalues -- 0.08567 0.09622 0.09949 0.10106 0.10936 Alpha virt. eigenvalues -- 0.10962 0.12786 0.13270 0.13430 0.13915 Alpha virt. eigenvalues -- 0.15090 0.15544 0.15757 0.16236 0.18090 Alpha virt. eigenvalues -- 0.18425 0.19124 0.20224 0.20473 0.21158 Alpha virt. eigenvalues -- 0.21454 0.21740 0.22622 0.22764 0.23108 Alpha virt. eigenvalues -- 0.23744 0.23910 0.24303 0.24914 0.25090 Alpha virt. eigenvalues -- 0.25573 0.26136 0.26720 0.27130 0.27586 Alpha virt. eigenvalues -- 0.28474 0.28906 0.29161 0.29463 0.29613 Alpha virt. eigenvalues -- 0.30503 0.30808 0.31058 0.31630 0.32126 Alpha virt. eigenvalues -- 0.32456 0.32707 0.32980 0.33544 0.33795 Alpha virt. eigenvalues -- 0.34383 0.35183 0.35654 0.35718 0.36520 Alpha virt. eigenvalues -- 0.36807 0.37405 0.38627 0.38750 0.39051 Alpha virt. eigenvalues -- 0.39264 0.39735 0.40037 0.40639 0.41167 Alpha virt. eigenvalues -- 0.42555 0.43446 0.44608 0.45065 0.46345 Alpha virt. eigenvalues -- 0.47448 0.48696 0.49125 0.50695 0.50909 Alpha virt. eigenvalues -- 0.52844 0.52955 0.53673 0.53961 0.54365 Alpha virt. eigenvalues -- 0.55307 0.57396 0.57881 0.57935 0.58291 Alpha virt. eigenvalues -- 0.59316 0.59668 0.59840 0.60511 0.60703 Alpha virt. eigenvalues -- 0.61260 0.62027 0.63053 0.63427 0.63697 Alpha virt. eigenvalues -- 0.64177 0.64723 0.64886 0.65292 0.66086 Alpha virt. eigenvalues -- 0.66346 0.67157 0.67585 0.68818 0.69550 Alpha virt. eigenvalues -- 0.70452 0.72483 0.74169 0.75427 0.77009 Alpha virt. eigenvalues -- 0.78023 0.78611 0.79055 0.79452 0.80216 Alpha virt. eigenvalues -- 0.80979 0.81430 0.82073 0.83015 0.83301 Alpha virt. eigenvalues -- 0.83727 0.84224 0.84380 0.85412 0.85864 Alpha virt. eigenvalues -- 0.85958 0.86347 0.86507 0.87196 0.87544 Alpha virt. eigenvalues -- 0.87971 0.88796 0.89222 0.89811 0.89978 Alpha virt. eigenvalues -- 0.90230 0.90679 0.91599 0.92210 0.92427 Alpha virt. eigenvalues -- 0.92946 0.93686 0.93977 0.94897 0.95326 Alpha virt. eigenvalues -- 0.95935 0.97219 0.97820 0.98668 0.98965 Alpha virt. eigenvalues -- 0.99637 1.00053 1.00708 1.01009 1.01696 Alpha virt. eigenvalues -- 1.02561 1.03538 1.05044 1.06184 1.06956 Alpha virt. eigenvalues -- 1.07153 1.07770 1.08087 1.09087 1.09854 Alpha virt. eigenvalues -- 1.11363 1.12341 1.12583 1.13777 1.14298 Alpha virt. eigenvalues -- 1.15060 1.15665 1.17853 1.18816 1.18902 Alpha virt. eigenvalues -- 1.20409 1.20724 1.21544 1.21693 1.22821 Alpha virt. eigenvalues -- 1.23018 1.23458 1.24037 1.24627 1.25377 Alpha virt. eigenvalues -- 1.25711 1.26108 1.27443 1.27939 1.28213 Alpha virt. eigenvalues -- 1.28589 1.29431 1.30570 1.31035 1.33739 Alpha virt. eigenvalues -- 1.33945 1.35260 1.35820 1.36506 1.37651 Alpha virt. eigenvalues -- 1.38138 1.39659 1.40893 1.42374 1.42874 Alpha virt. eigenvalues -- 1.43734 1.44576 1.45216 1.46276 1.46914 Alpha virt. eigenvalues -- 1.48046 1.48757 1.48787 1.49513 1.49985 Alpha virt. eigenvalues -- 1.50656 1.51171 1.52786 1.53106 1.54109 Alpha virt. eigenvalues -- 1.54788 1.55924 1.56054 1.56348 1.57607 Alpha virt. eigenvalues -- 1.58802 1.58959 1.61448 1.61862 1.63652 Alpha virt. eigenvalues -- 1.64048 1.64558 1.65965 1.67019 1.67212 Alpha virt. eigenvalues -- 1.67965 1.69033 1.69960 1.70330 1.70649 Alpha virt. eigenvalues -- 1.71182 1.71940 1.72405 1.73621 1.74733 Alpha virt. eigenvalues -- 1.74957 1.76250 1.76754 1.77163 1.77561 Alpha virt. eigenvalues -- 1.78293 1.80827 1.82430 1.82608 1.83475 Alpha virt. eigenvalues -- 1.84219 1.85356 1.86525 1.87174 1.87744 Alpha virt. eigenvalues -- 1.88982 1.89332 1.90606 1.92043 1.93437 Alpha virt. eigenvalues -- 1.94035 1.95433 1.96639 1.97103 1.97733 Alpha virt. eigenvalues -- 1.98424 1.99145 2.01027 2.01239 2.01840 Alpha virt. eigenvalues -- 2.02913 2.03773 2.04222 2.04905 2.05383 Alpha virt. eigenvalues -- 2.06969 2.07140 2.07683 2.08306 2.09474 Alpha virt. eigenvalues -- 2.09895 2.10818 2.11849 2.12031 2.13114 Alpha virt. eigenvalues -- 2.14226 2.15364 2.16122 2.16562 2.17207 Alpha virt. eigenvalues -- 2.17365 2.18868 2.20556 2.21164 2.21362 Alpha virt. eigenvalues -- 2.22136 2.22355 2.23625 2.24260 2.25022 Alpha virt. eigenvalues -- 2.25417 2.26452 2.26560 2.27230 2.27672 Alpha virt. eigenvalues -- 2.28359 2.28981 2.29902 2.30296 2.30973 Alpha virt. eigenvalues -- 2.31355 2.31969 2.32350 2.32851 2.33865 Alpha virt. eigenvalues -- 2.34393 2.34923 2.36312 2.36481 2.37023 Alpha virt. eigenvalues -- 2.38080 2.38156 2.39361 2.40444 2.40962 Alpha virt. eigenvalues -- 2.41843 2.41933 2.42682 2.43203 2.43590 Alpha virt. eigenvalues -- 2.43801 2.45005 2.45762 2.46743 2.47323 Alpha virt. eigenvalues -- 2.47568 2.48947 2.49197 2.50565 2.51063 Alpha virt. eigenvalues -- 2.51957 2.52386 2.53751 2.54963 2.55581 Alpha virt. eigenvalues -- 2.56127 2.56691 2.56990 2.57613 2.58776 Alpha virt. eigenvalues -- 2.58821 2.60072 2.61516 2.62244 2.63590 Alpha virt. eigenvalues -- 2.64344 2.65834 2.66214 2.66676 2.67369 Alpha virt. eigenvalues -- 2.68286 2.68786 2.69457 2.70035 2.70667 Alpha virt. eigenvalues -- 2.71000 2.72117 2.72837 2.72989 2.73680 Alpha virt. eigenvalues -- 2.73919 2.74556 2.74913 2.75235 2.76169 Alpha virt. eigenvalues -- 2.76445 2.77393 2.78455 2.78830 2.79852 Alpha virt. eigenvalues -- 2.80231 2.81057 2.81753 2.82282 2.82612 Alpha virt. eigenvalues -- 2.84426 2.85261 2.85828 2.86588 2.87707 Alpha virt. eigenvalues -- 2.88325 2.88905 2.89083 2.90701 2.91038 Alpha virt. eigenvalues -- 2.92156 2.92877 2.93654 2.94515 2.95417 Alpha virt. eigenvalues -- 2.96265 2.96722 2.97267 2.98556 2.99464 Alpha virt. eigenvalues -- 2.99852 3.00042 3.00533 3.01341 3.01974 Alpha virt. eigenvalues -- 3.02688 3.03125 3.04221 3.04616 3.04965 Alpha virt. eigenvalues -- 3.05634 3.07098 3.07254 3.08681 3.08771 Alpha virt. eigenvalues -- 3.09157 3.10700 3.11686 3.12021 3.12414 Alpha virt. eigenvalues -- 3.13428 3.14692 3.15309 3.15602 3.15673 Alpha virt. eigenvalues -- 3.16473 3.16824 3.17721 3.18271 3.18535 Alpha virt. eigenvalues -- 3.19746 3.20349 3.21099 3.22112 3.22620 Alpha virt. eigenvalues -- 3.23521 3.24411 3.25466 3.25840 3.26274 Alpha virt. eigenvalues -- 3.26841 3.29391 3.29824 3.31148 3.31864 Alpha virt. eigenvalues -- 3.32442 3.33180 3.34171 3.35195 3.36722 Alpha virt. eigenvalues -- 3.37307 3.38292 3.39019 3.39772 3.40709 Alpha virt. eigenvalues -- 3.41200 3.41988 3.42464 3.44296 3.46069 Alpha virt. eigenvalues -- 3.47383 3.47618 3.48174 3.49349 3.49776 Alpha virt. eigenvalues -- 3.51039 3.51624 3.52613 3.54116 3.55333 Alpha virt. eigenvalues -- 3.56924 3.58422 3.59496 3.59706 3.62494 Alpha virt. eigenvalues -- 3.62568 3.63488 3.64057 3.65263 3.66370 Alpha virt. eigenvalues -- 3.67182 3.68478 3.69583 3.70575 3.71918 Alpha virt. eigenvalues -- 3.72873 3.74021 3.74662 3.75220 3.75923 Alpha virt. eigenvalues -- 3.76996 3.77533 3.78476 3.79336 3.80261 Alpha virt. eigenvalues -- 3.80717 3.82146 3.82611 3.83262 3.84000 Alpha virt. eigenvalues -- 3.85233 3.86138 3.86805 3.87544 3.87866 Alpha virt. eigenvalues -- 3.88673 3.89112 3.90607 3.91775 3.93361 Alpha virt. eigenvalues -- 3.94363 3.95409 3.97289 3.97907 3.99720 Alpha virt. eigenvalues -- 4.00140 4.00919 4.01484 4.01722 4.03191 Alpha virt. eigenvalues -- 4.03965 4.04470 4.05331 4.06353 4.06614 Alpha virt. eigenvalues -- 4.08921 4.10084 4.10878 4.11652 4.11813 Alpha virt. eigenvalues -- 4.13423 4.14478 4.15797 4.16646 4.17778 Alpha virt. eigenvalues -- 4.18838 4.19293 4.22109 4.24322 4.25347 Alpha virt. eigenvalues -- 4.26509 4.28383 4.30547 4.33032 4.34536 Alpha virt. eigenvalues -- 4.38130 4.41760 4.42867 4.43693 4.45259 Alpha virt. eigenvalues -- 4.48346 4.51896 4.54416 4.59243 4.59835 Alpha virt. eigenvalues -- 4.61446 4.62868 4.64248 4.66204 4.67946 Alpha virt. eigenvalues -- 4.72502 4.73506 4.75631 4.77332 4.82046 Alpha virt. eigenvalues -- 4.83218 4.84211 4.85028 4.85699 4.86638 Alpha virt. eigenvalues -- 4.87040 4.87287 4.88847 4.89184 4.91167 Alpha virt. eigenvalues -- 4.93110 4.95090 4.96279 4.98375 4.99118 Alpha virt. eigenvalues -- 5.00859 5.02660 5.08680 5.13190 5.16556 Alpha virt. eigenvalues -- 5.17409 5.18458 5.20917 5.21903 5.22697 Alpha virt. eigenvalues -- 5.24297 5.28511 5.32506 5.33479 5.36037 Alpha virt. eigenvalues -- 5.43435 5.44734 5.45677 5.46246 5.48172 Alpha virt. eigenvalues -- 5.48416 5.50088 5.51275 5.52129 5.54926 Alpha virt. eigenvalues -- 5.56856 5.57182 5.57604 5.58660 5.60518 Alpha virt. eigenvalues -- 5.61975 5.62337 5.64784 5.66157 5.66798 Alpha virt. eigenvalues -- 5.67704 5.69339 5.70452 5.71131 5.73136 Alpha virt. eigenvalues -- 5.73907 5.74664 5.75474 5.77971 5.78028 Alpha virt. eigenvalues -- 5.79952 5.81148 5.82076 5.83269 5.84233 Alpha virt. eigenvalues -- 5.85302 5.86494 5.86784 5.87595 5.88041 Alpha virt. eigenvalues -- 5.88310 5.90104 5.90590 5.91216 5.92142 Alpha virt. eigenvalues -- 5.93132 5.94064 5.94807 5.95641 5.97009 Alpha virt. eigenvalues -- 5.97411 5.97759 5.99057 6.00789 6.01689 Alpha virt. eigenvalues -- 6.02201 6.03181 6.04003 6.04507 6.04804 Alpha virt. eigenvalues -- 6.06131 6.06974 6.07555 6.08399 6.09022 Alpha virt. eigenvalues -- 6.09792 6.10976 6.11379 6.11856 6.12409 Alpha virt. eigenvalues -- 6.13295 6.13741 6.13978 6.14763 6.15160 Alpha virt. eigenvalues -- 6.16957 6.17473 6.18058 6.18397 6.19472 Alpha virt. eigenvalues -- 6.20542 6.21427 6.23026 6.23678 6.24021 Alpha virt. eigenvalues -- 6.25537 6.26346 6.27069 6.28325 6.29844 Alpha virt. eigenvalues -- 6.30422 6.31410 6.31766 6.32605 6.34023 Alpha virt. eigenvalues -- 6.34536 6.35342 6.35619 6.36378 6.36664 Alpha virt. eigenvalues -- 6.36875 6.37550 6.38091 6.38924 6.40089 Alpha virt. eigenvalues -- 6.41302 6.42245 6.42980 6.43961 6.45281 Alpha virt. eigenvalues -- 6.45962 6.46202 6.46935 6.47737 6.48809 Alpha virt. eigenvalues -- 6.49004 6.49561 6.49662 6.50323 6.51074 Alpha virt. eigenvalues -- 6.51524 6.52400 6.53416 6.53869 6.54661 Alpha virt. eigenvalues -- 6.54962 6.56081 6.56703 6.57387 6.57498 Alpha virt. eigenvalues -- 6.58227 6.59378 6.60467 6.60608 6.61665 Alpha virt. eigenvalues -- 6.62684 6.63178 6.63441 6.63940 6.65092 Alpha virt. eigenvalues -- 6.66345 6.66821 6.68135 6.68427 6.69292 Alpha virt. eigenvalues -- 6.70037 6.71106 6.71781 6.72036 6.73137 Alpha virt. eigenvalues -- 6.73585 6.74741 6.75784 6.76498 6.77649 Alpha virt. eigenvalues -- 6.78131 6.79631 6.80222 6.82027 6.82734 Alpha virt. eigenvalues -- 6.83730 6.84258 6.84550 6.85209 6.87410 Alpha virt. eigenvalues -- 6.88099 6.89081 6.89866 6.90456 6.91201 Alpha virt. eigenvalues -- 6.92428 6.93020 6.94019 6.94252 6.96718 Alpha virt. eigenvalues -- 6.97010 6.98831 6.99328 7.00342 7.01586 Alpha virt. eigenvalues -- 7.02419 7.02857 7.04018 7.05493 7.05993 Alpha virt. eigenvalues -- 7.07007 7.08256 7.09006 7.09401 7.09959 Alpha virt. eigenvalues -- 7.10278 7.10949 7.11669 7.11860 7.12755 Alpha virt. eigenvalues -- 7.13007 7.14327 7.14795 7.15574 7.16847 Alpha virt. eigenvalues -- 7.17248 7.17667 7.18854 7.20079 7.20491 Alpha virt. eigenvalues -- 7.21302 7.21916 7.22517 7.25623 7.26231 Alpha virt. eigenvalues -- 7.27186 7.27303 7.28590 7.30706 7.31067 Alpha virt. eigenvalues -- 7.32275 7.33021 7.33704 7.34133 7.35731 Alpha virt. eigenvalues -- 7.36711 7.37425 7.38224 7.39362 7.41196 Alpha virt. eigenvalues -- 7.42753 7.43646 7.44877 7.45639 7.47319 Alpha virt. eigenvalues -- 7.47761 7.48614 7.49525 7.50176 7.51285 Alpha virt. eigenvalues -- 7.52875 7.54032 7.55123 7.55303 7.56499 Alpha virt. eigenvalues -- 7.57899 7.58158 7.59868 7.60556 7.62139 Alpha virt. eigenvalues -- 7.62565 7.62925 7.64891 7.65306 7.66310 Alpha virt. eigenvalues -- 7.68394 7.69243 7.70886 7.71335 7.72106 Alpha virt. eigenvalues -- 7.73855 7.74806 7.75882 7.76500 7.77191 Alpha virt. eigenvalues -- 7.77930 7.78455 7.78953 7.79523 7.81440 Alpha virt. eigenvalues -- 7.81533 7.81934 7.83014 7.83238 7.83526 Alpha virt. eigenvalues -- 7.84313 7.86480 7.87439 7.87570 7.88130 Alpha virt. eigenvalues -- 7.88868 7.89605 7.90397 7.91144 7.91775 Alpha virt. eigenvalues -- 7.92270 7.92931 7.93506 7.94996 7.96731 Alpha virt. eigenvalues -- 7.97588 7.97969 7.98795 7.99202 7.99730 Alpha virt. eigenvalues -- 8.00174 8.01339 8.01505 8.03157 8.03681 Alpha virt. eigenvalues -- 8.04034 8.05006 8.06175 8.06984 8.07266 Alpha virt. eigenvalues -- 8.08565 8.10353 8.11188 8.12216 8.12489 Alpha virt. eigenvalues -- 8.13592 8.14405 8.15321 8.15659 8.16931 Alpha virt. eigenvalues -- 8.17037 8.18569 8.19454 8.19482 8.20991 Alpha virt. eigenvalues -- 8.21620 8.22289 8.22846 8.24698 8.25706 Alpha virt. eigenvalues -- 8.27404 8.28770 8.29866 8.30074 8.30531 Alpha virt. eigenvalues -- 8.30890 8.32015 8.32915 8.33176 8.33905 Alpha virt. eigenvalues -- 8.35283 8.35908 8.37554 8.38222 8.38593 Alpha virt. eigenvalues -- 8.39474 8.40655 8.41246 8.41536 8.43698 Alpha virt. eigenvalues -- 8.44554 8.46655 8.47833 8.48097 8.49256 Alpha virt. eigenvalues -- 8.50690 8.51747 8.52308 8.53449 8.55349 Alpha virt. eigenvalues -- 8.56011 8.56613 8.58784 8.59610 8.60051 Alpha virt. eigenvalues -- 8.60876 8.61094 8.61986 8.63953 8.64105 Alpha virt. eigenvalues -- 8.64682 8.65097 8.65752 8.66186 8.67338 Alpha virt. eigenvalues -- 8.67643 8.67976 8.69248 8.69498 8.70564 Alpha virt. eigenvalues -- 8.71520 8.71857 8.72881 8.73419 8.73661 Alpha virt. eigenvalues -- 8.74749 8.75214 8.75854 8.76789 8.77705 Alpha virt. eigenvalues -- 8.78091 8.79107 8.80108 8.81270 8.81409 Alpha virt. eigenvalues -- 8.82630 8.84220 8.84984 8.86918 8.87203 Alpha virt. eigenvalues -- 8.88008 8.89565 8.90820 8.91562 8.93129 Alpha virt. eigenvalues -- 8.93894 8.95331 8.95586 8.97814 8.98436 Alpha virt. eigenvalues -- 9.01110 9.02133 9.02251 9.04074 9.04831 Alpha virt. eigenvalues -- 9.06052 9.06839 9.08004 9.09163 9.11349 Alpha virt. eigenvalues -- 9.12490 9.12688 9.14866 9.15398 9.17343 Alpha virt. eigenvalues -- 9.17872 9.18435 9.20875 9.23015 9.23235 Alpha virt. eigenvalues -- 9.23813 9.24024 9.24974 9.26434 9.27702 Alpha virt. eigenvalues -- 9.27757 9.28857 9.31278 9.32837 9.33930 Alpha virt. eigenvalues -- 9.35417 9.36977 9.38833 9.40606 9.41247 Alpha virt. eigenvalues -- 9.41952 9.43439 9.43940 9.46027 9.49300 Alpha virt. eigenvalues -- 9.50525 9.55875 9.60030 9.64633 9.66078 Alpha virt. eigenvalues -- 9.70380 9.74450 9.75483 9.79208 9.80749 Alpha virt. eigenvalues -- 9.82189 9.83717 9.85245 9.86834 9.87969 Alpha virt. eigenvalues -- 9.88379 9.88692 9.89305 9.91336 9.92753 Alpha virt. eigenvalues -- 9.94184 9.95748 9.97061 9.99277 10.01819 Alpha virt. eigenvalues -- 10.02380 10.03531 10.05131 10.06169 10.08315 Alpha virt. eigenvalues -- 10.09169 10.10613 10.12209 10.12667 10.14789 Alpha virt. eigenvalues -- 10.15749 10.17543 10.18979 10.19732 10.20749 Alpha virt. eigenvalues -- 10.22226 10.23297 10.25370 10.26042 10.26720 Alpha virt. eigenvalues -- 10.27584 10.28219 10.29096 10.32143 10.32841 Alpha virt. eigenvalues -- 10.34920 10.35857 10.36742 10.37899 10.39545 Alpha virt. eigenvalues -- 10.41303 10.42686 10.44030 10.52310 10.55282 Alpha virt. eigenvalues -- 10.65275 10.65645 10.68945 10.73178 10.74611 Alpha virt. eigenvalues -- 10.82305 10.97213 11.28525 11.44631 11.49665 Alpha virt. eigenvalues -- 11.73602 11.79501 11.98953 12.06326 12.31966 Alpha virt. eigenvalues -- 12.36451 12.57858 12.64624 12.67343 12.68512 Alpha virt. eigenvalues -- 12.69619 12.72454 12.74484 13.01322 13.09932 Alpha virt. eigenvalues -- 13.15595 13.19755 13.20271 13.22344 13.24507 Alpha virt. eigenvalues -- 13.26125 13.26364 13.27717 13.31417 13.32107 Alpha virt. eigenvalues -- 13.86566 14.07607 14.39947 16.68623 28.96248 Alpha virt. eigenvalues -- 29.03003 29.09308 29.09729 29.12195 29.13263 Alpha virt. eigenvalues -- 29.18135 29.18878 29.20570 29.21686 29.38071 Alpha virt. eigenvalues -- 48.38366 148.04475 148.09822 148.16805 148.18492 Alpha virt. eigenvalues -- 148.19530 148.24482 148.30253 148.30381 148.31553 Alpha virt. eigenvalues -- 148.32035 148.54472 253.42036 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.668630 0.428384 0.368267 0.118851 -0.097936 0.000088 2 H 0.428384 0.797817 -0.079407 -0.116605 -0.040528 0.030371 3 H 0.368267 -0.079407 0.745736 -0.041926 0.016983 -0.016044 4 C 0.118851 -0.116605 -0.041926 6.088747 0.405508 0.049215 5 H -0.097936 -0.040528 0.016983 0.405508 0.938683 -0.082912 6 C 0.000088 0.030371 -0.016044 0.049215 -0.082912 5.511903 7 C 0.047484 0.013041 -0.009519 -0.075825 -0.117886 0.047369 8 H 0.014898 0.009009 -0.007870 -0.111276 -0.032338 0.323431 9 C 0.010607 -0.002859 0.011604 -0.139759 0.010043 0.344778 10 C 0.004377 -0.000805 -0.001293 -0.031753 -0.002365 0.309387 11 H 0.011124 0.018636 -0.001611 -0.118997 -0.017682 0.033061 12 C -0.004551 0.006049 -0.005174 -0.067677 0.012571 0.000327 13 C -0.002151 0.002212 -0.001751 -0.022794 -0.006827 -0.005511 14 H -0.000330 -0.000109 0.001302 0.011710 -0.000732 -0.047146 15 H -0.004980 0.000712 -0.003605 0.009564 -0.000623 -0.040194 16 C -0.000160 0.000115 -0.002495 -0.002000 -0.004334 -0.081069 17 H 0.000860 0.000185 -0.000098 -0.006006 0.003866 -0.049881 18 H -0.001423 0.000043 -0.000063 0.015154 0.001897 -0.042325 19 C -0.000508 -0.001527 0.001766 0.007615 -0.005819 -0.110689 20 H -0.005072 0.000307 -0.000962 0.005593 -0.000454 -0.005632 21 H 0.000773 0.000512 -0.000834 0.009644 -0.001397 -0.000473 22 H 0.000037 0.000396 -0.000155 -0.005924 0.007286 -0.000372 23 H -0.000258 -0.000153 0.000065 0.010879 -0.000177 -0.002611 24 H 0.000358 0.000000 0.000269 -0.005151 0.000157 0.013656 25 C -0.001239 -0.000090 0.000225 0.015032 0.000744 -0.008665 26 H -0.000010 -0.000078 0.000054 0.000532 0.001098 0.005887 27 H -0.000177 -0.000047 0.000044 0.002437 0.000227 -0.004512 28 H 0.000103 0.000013 -0.000027 -0.001440 -0.000129 -0.002176 29 O 0.376999 -0.073178 -0.038284 -0.142131 -0.032580 -0.018253 30 H -0.045390 -0.016302 0.016967 -0.012188 0.006890 -0.000836 7 8 9 10 11 12 1 C 0.047484 0.014898 0.010607 0.004377 0.011124 -0.004551 2 H 0.013041 0.009009 -0.002859 -0.000805 0.018636 0.006049 3 H -0.009519 -0.007870 0.011604 -0.001293 -0.001611 -0.005174 4 C -0.075825 -0.111276 -0.139759 -0.031753 -0.118997 -0.067677 5 H -0.117886 -0.032338 0.010043 -0.002365 -0.017682 0.012571 6 C 0.047369 0.323431 0.344778 0.309387 0.033061 0.000327 7 C 5.551411 0.038832 0.020936 -0.026316 0.352576 0.351183 8 H 0.038832 0.761840 -0.021266 -0.040184 0.001641 0.000755 9 C 0.020936 -0.021266 4.839011 -0.064855 0.000879 -0.053590 10 C -0.026316 -0.040184 -0.064855 4.833847 -0.006759 0.001995 11 H 0.352576 0.001641 0.000879 -0.006759 0.791743 -0.037616 12 C 0.351183 0.000755 -0.053590 0.001995 -0.037616 4.820747 13 C 0.305953 -0.005056 -0.005572 -0.043945 -0.050579 -0.058689 14 H 0.000052 -0.005165 0.382195 -0.007367 0.000476 0.011277 15 H -0.007570 -0.004503 0.377302 0.011570 -0.000912 -0.006355 16 C -0.078573 0.012105 0.357309 -0.006365 0.011651 0.352017 17 H 0.001116 0.000734 0.012072 0.383663 0.000116 0.000034 18 H -0.004252 -0.007696 -0.006379 0.388154 0.000219 0.000436 19 C -0.094625 0.009613 -0.000553 0.352279 0.010557 -0.003714 20 H -0.041322 -0.000902 -0.011126 0.000505 -0.004916 0.384822 21 H -0.047975 0.000515 0.012355 0.000122 -0.004027 0.382123 22 H -0.052293 -0.000128 0.000004 -0.009080 -0.002129 0.012094 23 H -0.041043 0.000290 0.000531 0.011897 -0.003501 -0.007124 24 H 0.014225 -0.000418 -0.041696 -0.002322 -0.000562 -0.043092 25 C -0.007871 -0.004773 -0.060908 -0.060540 -0.002268 -0.061272 26 H 0.006388 -0.001995 -0.002467 -0.035300 -0.001732 -0.001950 27 H -0.006352 0.000060 0.012684 0.012051 -0.000769 -0.006063 28 H -0.000135 -0.000079 -0.007594 -0.007047 0.000394 0.011831 29 O 0.023478 0.050688 0.007924 -0.000399 0.001393 -0.001189 30 H 0.000064 -0.001005 0.001513 -0.001387 0.000307 -0.000424 13 14 15 16 17 18 1 C -0.002151 -0.000330 -0.004980 -0.000160 0.000860 -0.001423 2 H 0.002212 -0.000109 0.000712 0.000115 0.000185 0.000043 3 H -0.001751 0.001302 -0.003605 -0.002495 -0.000098 -0.000063 4 C -0.022794 0.011710 0.009564 -0.002000 -0.006006 0.015154 5 H -0.006827 -0.000732 -0.000623 -0.004334 0.003866 0.001897 6 C -0.005511 -0.047146 -0.040194 -0.081069 -0.049881 -0.042325 7 C 0.305953 0.000052 -0.007570 -0.078573 0.001116 -0.004252 8 H -0.005056 -0.005165 -0.004503 0.012105 0.000734 -0.007696 9 C -0.005572 0.382195 0.377302 0.357309 0.012072 -0.006379 10 C -0.043945 -0.007367 0.011570 -0.006365 0.383663 0.388154 11 H -0.050579 0.000476 -0.000912 0.011651 0.000116 0.000219 12 C -0.058689 0.011277 -0.006355 0.352017 0.000034 0.000436 13 C 4.825124 -0.000601 0.000865 -0.007797 -0.011701 0.013876 14 H -0.000601 0.708386 -0.039337 -0.049334 -0.000035 0.006056 15 H 0.000865 -0.039337 0.706055 -0.046330 -0.000917 0.000123 16 C -0.007797 -0.049334 -0.046330 5.297640 -0.000858 -0.005637 17 H -0.011701 -0.000035 -0.000917 -0.000858 0.699910 -0.034144 18 H 0.013876 0.006056 0.000123 -0.005637 -0.034144 0.695308 19 C 0.358850 -0.003578 -0.000342 -0.082738 -0.042279 -0.053954 20 H 0.011906 -0.000646 0.006443 -0.044788 -0.000025 0.000029 21 H -0.004804 -0.000967 -0.000202 -0.049515 0.000008 -0.000049 22 H 0.387450 -0.000048 0.000023 -0.001387 0.007368 -0.000541 23 H 0.386206 0.000024 -0.000034 -0.003334 -0.000551 -0.000879 24 H -0.002700 -0.002170 -0.003495 0.342831 0.000347 -0.000612 25 C -0.057855 -0.010288 0.012886 0.354528 0.012114 -0.007159 26 H -0.037754 -0.000641 0.000335 0.009750 -0.005590 -0.001967 27 H -0.007091 -0.000276 -0.000809 -0.047940 -0.000899 -0.000165 28 H 0.011322 0.007760 -0.000358 -0.045308 -0.000281 0.007123 29 O -0.001491 0.000204 0.000009 0.000264 0.000669 -0.000354 30 H -0.000209 0.000146 -0.000536 0.000034 0.000042 -0.000038 19 20 21 22 23 24 1 C -0.000508 -0.005072 0.000773 0.000037 -0.000258 0.000358 2 H -0.001527 0.000307 0.000512 0.000396 -0.000153 0.000000 3 H 0.001766 -0.000962 -0.000834 -0.000155 0.000065 0.000269 4 C 0.007615 0.005593 0.009644 -0.005924 0.010879 -0.005151 5 H -0.005819 -0.000454 -0.001397 0.007286 -0.000177 0.000157 6 C -0.110689 -0.005632 -0.000473 -0.000372 -0.002611 0.013656 7 C -0.094625 -0.041322 -0.047975 -0.052293 -0.041043 0.014225 8 H 0.009613 -0.000902 0.000515 -0.000128 0.000290 -0.000418 9 C -0.000553 -0.011126 0.012355 0.000004 0.000531 -0.041696 10 C 0.352279 0.000505 0.000122 -0.009080 0.011897 -0.002322 11 H 0.010557 -0.004916 -0.004027 -0.002129 -0.003501 -0.000562 12 C -0.003714 0.384822 0.382123 0.012094 -0.007124 -0.043092 13 C 0.358850 0.011906 -0.004804 0.387450 0.386206 -0.002700 14 H -0.003578 -0.000646 -0.000967 -0.000048 0.000024 -0.002170 15 H -0.000342 0.006443 -0.000202 0.000023 -0.000034 -0.003495 16 C -0.082738 -0.044788 -0.049515 -0.001387 -0.003334 0.342831 17 H -0.042279 -0.000025 0.000008 0.007368 -0.000551 0.000347 18 H -0.053954 0.000029 -0.000049 -0.000541 -0.000879 -0.000612 19 C 5.340678 -0.000066 -0.005351 -0.044954 -0.049474 0.010432 20 H -0.000066 0.700335 -0.035575 -0.000849 -0.000126 -0.003782 21 H -0.005351 -0.035575 0.702083 -0.000088 0.006745 -0.002372 22 H -0.044954 -0.000849 -0.000088 0.700572 -0.034999 0.000324 23 H -0.049474 -0.000126 0.006745 -0.034999 0.694348 -0.000426 24 H 0.010432 -0.003782 -0.002372 0.000324 -0.000426 0.757116 25 C 0.362516 0.012520 -0.009661 0.012243 -0.009075 -0.044336 26 H 0.329768 0.000357 -0.000684 -0.004653 -0.002513 -0.001142 27 H -0.046453 -0.000260 0.007550 -0.000442 0.007613 -0.002989 28 H -0.047428 -0.000808 -0.000350 -0.000815 -0.000346 -0.002899 29 O -0.000299 -0.000299 -0.000017 -0.000135 0.000041 0.000056 30 H 0.000246 -0.000119 -0.000010 -0.000053 0.000005 0.000006 25 26 27 28 29 30 1 C -0.001239 -0.000010 -0.000177 0.000103 0.376999 -0.045390 2 H -0.000090 -0.000078 -0.000047 0.000013 -0.073178 -0.016302 3 H 0.000225 0.000054 0.000044 -0.000027 -0.038284 0.016967 4 C 0.015032 0.000532 0.002437 -0.001440 -0.142131 -0.012188 5 H 0.000744 0.001098 0.000227 -0.000129 -0.032580 0.006890 6 C -0.008665 0.005887 -0.004512 -0.002176 -0.018253 -0.000836 7 C -0.007871 0.006388 -0.006352 -0.000135 0.023478 0.000064 8 H -0.004773 -0.001995 0.000060 -0.000079 0.050688 -0.001005 9 C -0.060908 -0.002467 0.012684 -0.007594 0.007924 0.001513 10 C -0.060540 -0.035300 0.012051 -0.007047 -0.000399 -0.001387 11 H -0.002268 -0.001732 -0.000769 0.000394 0.001393 0.000307 12 C -0.061272 -0.001950 -0.006063 0.011831 -0.001189 -0.000424 13 C -0.057855 -0.037754 -0.007091 0.011322 -0.001491 -0.000209 14 H -0.010288 -0.000641 -0.000276 0.007760 0.000204 0.000146 15 H 0.012886 0.000335 -0.000809 -0.000358 0.000009 -0.000536 16 C 0.354528 0.009750 -0.047940 -0.045308 0.000264 0.000034 17 H 0.012114 -0.005590 -0.000899 -0.000281 0.000669 0.000042 18 H -0.007159 -0.001967 -0.000165 0.007123 -0.000354 -0.000038 19 C 0.362516 0.329768 -0.046453 -0.047428 -0.000299 0.000246 20 H 0.012520 0.000357 -0.000260 -0.000808 -0.000299 -0.000119 21 H -0.009661 -0.000684 0.007550 -0.000350 -0.000017 -0.000010 22 H 0.012243 -0.004653 -0.000442 -0.000815 -0.000135 -0.000053 23 H -0.009075 -0.002513 0.007613 -0.000346 0.000041 0.000005 24 H -0.044336 -0.001142 -0.002989 -0.002899 0.000056 0.000006 25 C 4.809385 -0.043723 0.385063 0.384699 -0.000163 -0.000001 26 H -0.043723 0.774728 -0.002017 -0.003802 -0.000032 -0.000000 27 H 0.385063 -0.002017 0.698587 -0.033880 -0.000002 0.000001 28 H 0.384699 -0.003802 -0.033880 0.696678 0.000009 0.000001 29 O -0.000163 -0.000032 -0.000002 0.000009 8.026364 0.303602 30 H -0.000001 -0.000000 0.000001 0.000001 0.303602 0.521695 Mulliken charges: 1 1 C 0.112346 2 H 0.023888 3 H 0.047836 4 C 0.150971 5 H 0.038766 6 C -0.150171 7 C -0.162555 8 H 0.020244 9 C 0.016876 10 C 0.038234 11 H 0.019288 12 C 0.010219 13 C 0.031115 14 H 0.039180 15 H 0.035214 16 C -0.178281 17 H 0.030165 18 H 0.039219 19 C -0.189968 20 H 0.034912 21 H 0.041921 22 H 0.031246 23 H 0.037979 24 H 0.020387 25 C 0.027930 26 H 0.019152 27 H 0.034828 28 H 0.034969 29 O -0.482893 30 H 0.226982 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.184070 4 C 0.189737 6 C -0.129927 7 C -0.143267 9 C 0.091270 10 C 0.107618 12 C 0.087052 13 C 0.100341 16 C -0.157894 19 C -0.170815 25 C 0.097727 29 O -0.255911 Electronic spatial extent (au): = 1825.5640 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1526 Y= -0.2716 Z= -1.4789 Tot= 1.8946 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.0407 YY= -75.1076 ZZ= -74.6416 XY= -0.1644 XZ= -5.7986 YZ= -1.4493 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7774 YY= 2.1557 ZZ= 2.6217 XY= -0.1644 XZ= -5.7986 YZ= -1.4493 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.4885 YYY= 1.9938 ZZZ= -0.6153 XYY= 7.1771 XXY= 1.4855 XXZ= -21.5057 XZZ= 9.2003 YZZ= 1.3123 YYZ= -0.8390 XYZ= -6.1013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1465.0456 YYYY= -585.0119 ZZZZ= -558.7959 XXXY= 20.2305 XXXZ= -75.8908 YYYX= 9.6948 YYYZ= 2.4151 ZZZX= -7.5618 ZZZY= -5.4125 XXYY= -305.0332 XXZZ= -303.9517 YYZZ= -185.1835 XXYZ= -17.3355 YYXZ= -5.5972 ZZXY= 1.3907 N-N= 8.022944025114D+02 E-N=-2.779194123698D+03 KE= 5.029205473045D+02 Unable to Open any file for archive entry. 1\1\GINC-CX3-13-5\FOpt\RB3LYP\def2QZVPP\C11H18O1\RZEPA\12-Jan-2022\0\\ # opt freq=vcd b3lyp scrf=(cpcm,solvent=carbontetrachloride) def2qzvpp integral=(acc2e=14,grid=superfinegrid,noxctest) empiricaldispersion=g d3bj scf=(conver=11,maxcycles=1024)\\Title Card Required\\0,1\C,2.3625 714825,-0.5727860318,-0.0607654769\H,2.6996759015,-1.3492229494,-0.755 9385914\H,2.2290760985,-1.0433895434,0.910174321\C,1.0629375325,0.0336 205006,-0.5783674964\H,1.3179595199,0.5520359989,-1.5113070031\C,0.430 6353437,1.0686810817,0.3732427631\C,0.0074709291,-1.0365783528,-0.9237 772681\H,1.1807571139,1.8136526596,0.6392091604\C,-0.093849721,0.38664 33897,1.6463831502\C,-0.7426981698,1.7473939711,-0.3497556263\H,0.4554 72352,-1.7855920616,-1.5810441334\C,-0.5162250851,-1.7167584411,0.3519 371407\C,-1.1666477171,-0.3575555869,-1.6450608828\H,-0.5328354474,1.1 388597036,2.305476067\H,0.7226266705,-0.0761055513,2.2024429919\C,-1.1 48694165,-0.6664948446,1.2769746328\H,-0.383758111,2.2570386464,-1.247 1159116\H,-1.18693987,2.508667459,0.2955066882\C,-1.7994411479,0.69855 12783,-0.7267798824\H,0.287722495,-2.2405358617,0.8712786402\H,-1.2584 678952,-2.4712687138,0.0816786363\H,-0.8171961018,0.1089740965,-2.5689 493518\H,-1.9131792549,-1.1047005318,-1.9241407394\H,-1.515948647,-1.1 517145553,2.1832817889\C,-2.3156077522,0.016399808,0.5487458272\H,-2.6 288194632,1.1835674161,-1.2451831985\H,-3.0811817877,-0.7206568342,0.2 950838416\H,-2.7837970964,0.7545149893,1.2040784531\O,3.3935930824,0.3 968801528,0.1358180423\H,3.5555219112,0.841526708,-0.700770583\\Versio n=ES64L-G16RevC.01\State=1-A\HF=-505.5354734\RMSD=8.216e-13\RMSF=1.993 e-05\Dipole=-0.4527881,-0.1026944,-0.5831224\Quadrupole=-3.5419433,1.6 184986,1.9234447,-0.0906151,-4.3178753,-1.0811009\PG=C01 [X(C11H18O1)] \\@ The archive entry for this job was punched. WE ARE PERHAPS NOT FAR REMOVED FROM THE TIME WHEN WE SHALL BE ABLE TO SUBMIT THE BULK OF CHEMICAL PHENOMENA TO CALCULATION. -- JOSEPH LOUIS GAY-LUSSAC MEMOIRES DE LA SOCIETE D'ARCUEIL, 2, 207 (1808) Job cpu time: 2 days 22 hours 12 minutes 40.8 seconds. Elapsed time: 0 days 2 hours 12 minutes 39.5 seconds. File lengths (MBytes): RWF= 1024 Int= 0 D2E= 0 Chk= 120 Scr= 16 Normal termination of Gaussian 16 at Wed Jan 12 10:33:39 2022. Link1: Proceeding to internal job step number 2. --------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/def2QZVPP Freq --------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=45,7=202,11=2,14=-4,25=1,27=14,30=1,36=2,47=8,70=2,71=2,74=-5,75=-7,116=1,124=41,140=1/1,2,3; 4/5=101/1; 5/5=2,6=11,7=1024,38=6,87=14,98=1/2; 8/6=4,10=90,11=11,87=14/1; 10/15=4,46=1,87=14/2; 11/6=1,8=1,9=11,15=111,16=1,87=14/1,2,10; 10/6=1,46=1,87=14/2; 6/7=2,8=2,9=2,10=2,28=1,87=14/1; 7/8=1,10=1,25=1,87=14/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "checkpoint.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,2.3625714825,-0.5727860318,-0.0607654769 H,0,2.6996759015,-1.3492229494,-0.7559385914 H,0,2.2290760985,-1.0433895434,0.910174321 C,0,1.0629375325,0.0336205006,-0.5783674964 H,0,1.3179595199,0.5520359989,-1.5113070031 C,0,0.4306353437,1.0686810817,0.3732427631 C,0,0.0074709291,-1.0365783528,-0.9237772681 H,0,1.1807571139,1.8136526596,0.6392091604 C,0,-0.093849721,0.3866433897,1.6463831502 C,0,-0.7426981698,1.7473939711,-0.3497556263 H,0,0.455472352,-1.7855920616,-1.5810441334 C,0,-0.5162250851,-1.7167584411,0.3519371407 C,0,-1.1666477171,-0.3575555869,-1.6450608828 H,0,-0.5328354474,1.1388597036,2.305476067 H,0,0.7226266705,-0.0761055513,2.2024429919 C,0,-1.148694165,-0.6664948446,1.2769746328 H,0,-0.383758111,2.2570386464,-1.2471159116 H,0,-1.18693987,2.508667459,0.2955066882 C,0,-1.7994411479,0.6985512783,-0.7267798824 H,0,0.287722495,-2.2405358617,0.8712786402 H,0,-1.2584678952,-2.4712687138,0.0816786363 H,0,-0.8171961018,0.1089740965,-2.5689493518 H,0,-1.9131792549,-1.1047005318,-1.9241407394 H,0,-1.515948647,-1.1517145553,2.1832817889 C,0,-2.3156077522,0.016399808,0.5487458272 H,0,-2.6288194632,1.1835674161,-1.2451831985 H,0,-3.0811817877,-0.7206568342,0.2950838416 H,0,-2.7837970964,0.7545149893,1.2040784531 O,0,3.3935930824,0.3968801528,0.1358180423 H,0,3.5555219112,0.841526708,-0.700770583 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0953 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0872 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5247 calculate D2E/DX2 analytically ! ! R4 R(1,29) 1.429 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0973 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.5417 calculate D2E/DX2 analytically ! ! R7 R(4,7) 1.5423 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0901 calculate D2E/DX2 analytically ! ! R9 R(6,9) 1.5366 calculate D2E/DX2 analytically ! ! R10 R(6,10) 1.5363 calculate D2E/DX2 analytically ! ! R11 R(7,11) 1.0926 calculate D2E/DX2 analytically ! ! R12 R(7,12) 1.5376 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.5362 calculate D2E/DX2 analytically ! ! R14 R(9,14) 1.0922 calculate D2E/DX2 analytically ! ! R15 R(9,15) 1.0909 calculate D2E/DX2 analytically ! ! R16 R(9,16) 1.5357 calculate D2E/DX2 analytically ! ! R17 R(10,17) 1.0926 calculate D2E/DX2 analytically ! ! R18 R(10,18) 1.0924 calculate D2E/DX2 analytically ! ! R19 R(10,19) 1.5359 calculate D2E/DX2 analytically ! ! R20 R(12,16) 1.5358 calculate D2E/DX2 analytically ! ! R21 R(12,20) 1.091 calculate D2E/DX2 analytically ! ! R22 R(12,21) 1.0924 calculate D2E/DX2 analytically ! ! R23 R(13,19) 1.5359 calculate D2E/DX2 analytically ! ! R24 R(13,22) 1.0924 calculate D2E/DX2 analytically ! ! R25 R(13,23) 1.0924 calculate D2E/DX2 analytically ! ! R26 R(16,24) 1.0917 calculate D2E/DX2 analytically ! ! R27 R(16,25) 1.5357 calculate D2E/DX2 analytically ! ! R28 R(19,25) 1.5358 calculate D2E/DX2 analytically ! ! R29 R(19,26) 1.0917 calculate D2E/DX2 analytically ! ! R30 R(25,27) 1.0926 calculate D2E/DX2 analytically ! ! R31 R(25,28) 1.0925 calculate D2E/DX2 analytically ! ! R32 R(29,30) 0.9612 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 107.3226 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.1964 calculate D2E/DX2 analytically ! ! A3 A(2,1,29) 110.2596 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 111.757 calculate D2E/DX2 analytically ! ! A5 A(3,1,29) 105.0383 calculate D2E/DX2 analytically ! ! A6 A(4,1,29) 113.0686 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 106.1659 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 114.0217 calculate D2E/DX2 analytically ! ! A9 A(1,4,7) 112.5434 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 107.6329 calculate D2E/DX2 analytically ! ! A11 A(5,4,7) 107.2449 calculate D2E/DX2 analytically ! ! A12 A(6,4,7) 108.8712 calculate D2E/DX2 analytically ! ! A13 A(4,6,8) 109.0983 calculate D2E/DX2 analytically ! ! A14 A(4,6,9) 110.6964 calculate D2E/DX2 analytically ! ! A15 A(4,6,10) 108.625 calculate D2E/DX2 analytically ! ! A16 A(8,6,9) 109.6361 calculate D2E/DX2 analytically ! ! A17 A(8,6,10) 109.7825 calculate D2E/DX2 analytically ! ! A18 A(9,6,10) 108.9858 calculate D2E/DX2 analytically ! ! A19 A(4,7,11) 109.2579 calculate D2E/DX2 analytically ! ! A20 A(4,7,12) 110.7456 calculate D2E/DX2 analytically ! ! A21 A(4,7,13) 108.7532 calculate D2E/DX2 analytically ! ! A22 A(11,7,12) 109.6029 calculate D2E/DX2 analytically ! ! A23 A(11,7,13) 109.5096 calculate D2E/DX2 analytically ! ! A24 A(12,7,13) 108.9513 calculate D2E/DX2 analytically ! ! A25 A(6,9,14) 109.3584 calculate D2E/DX2 analytically ! ! A26 A(6,9,15) 110.8032 calculate D2E/DX2 analytically ! ! A27 A(6,9,16) 109.8491 calculate D2E/DX2 analytically ! ! A28 A(14,9,15) 106.5814 calculate D2E/DX2 analytically ! ! A29 A(14,9,16) 109.9614 calculate D2E/DX2 analytically ! ! A30 A(15,9,16) 110.2324 calculate D2E/DX2 analytically ! ! A31 A(6,10,17) 109.9795 calculate D2E/DX2 analytically ! ! A32 A(6,10,18) 109.9072 calculate D2E/DX2 analytically ! ! A33 A(6,10,19) 109.8357 calculate D2E/DX2 analytically ! ! A34 A(17,10,18) 107.0779 calculate D2E/DX2 analytically ! ! A35 A(17,10,19) 110.0567 calculate D2E/DX2 analytically ! ! A36 A(18,10,19) 109.9443 calculate D2E/DX2 analytically ! ! A37 A(7,12,16) 109.7224 calculate D2E/DX2 analytically ! ! A38 A(7,12,20) 110.874 calculate D2E/DX2 analytically ! ! A39 A(7,12,21) 109.3719 calculate D2E/DX2 analytically ! ! A40 A(16,12,20) 110.184 calculate D2E/DX2 analytically ! ! A41 A(16,12,21) 109.9705 calculate D2E/DX2 analytically ! ! A42 A(20,12,21) 106.6701 calculate D2E/DX2 analytically ! ! A43 A(7,13,19) 109.7618 calculate D2E/DX2 analytically ! ! A44 A(7,13,22) 109.9607 calculate D2E/DX2 analytically ! ! A45 A(7,13,23) 109.8732 calculate D2E/DX2 analytically ! ! A46 A(19,13,22) 110.1077 calculate D2E/DX2 analytically ! ! A47 A(19,13,23) 109.9661 calculate D2E/DX2 analytically ! ! A48 A(22,13,23) 107.1353 calculate D2E/DX2 analytically ! ! A49 A(9,16,12) 109.3286 calculate D2E/DX2 analytically ! ! A50 A(9,16,24) 109.6453 calculate D2E/DX2 analytically ! ! A51 A(9,16,25) 109.3332 calculate D2E/DX2 analytically ! ! A52 A(12,16,24) 109.55 calculate D2E/DX2 analytically ! ! A53 A(12,16,25) 109.3535 calculate D2E/DX2 analytically ! ! A54 A(24,16,25) 109.6157 calculate D2E/DX2 analytically ! ! A55 A(10,19,13) 109.4423 calculate D2E/DX2 analytically ! ! A56 A(10,19,25) 109.3102 calculate D2E/DX2 analytically ! ! A57 A(10,19,26) 109.626 calculate D2E/DX2 analytically ! ! A58 A(13,19,25) 109.2447 calculate D2E/DX2 analytically ! ! A59 A(13,19,26) 109.5468 calculate D2E/DX2 analytically ! ! A60 A(25,19,26) 109.6562 calculate D2E/DX2 analytically ! ! A61 A(16,25,19) 109.6313 calculate D2E/DX2 analytically ! ! A62 A(16,25,27) 110.0325 calculate D2E/DX2 analytically ! ! A63 A(16,25,28) 109.9766 calculate D2E/DX2 analytically ! ! A64 A(19,25,27) 110.0179 calculate D2E/DX2 analytically ! ! A65 A(19,25,28) 110.0074 calculate D2E/DX2 analytically ! ! A66 A(27,25,28) 107.1436 calculate D2E/DX2 analytically ! ! A67 A(1,29,30) 108.4056 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -66.0806 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 175.5935 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,7) 50.9539 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 175.3373 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) 57.0113 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,7) -67.6282 calculate D2E/DX2 analytically ! ! D7 D(29,1,4,5) 57.0679 calculate D2E/DX2 analytically ! ! D8 D(29,1,4,6) -61.2581 calculate D2E/DX2 analytically ! ! D9 D(29,1,4,7) 174.1024 calculate D2E/DX2 analytically ! ! D10 D(2,1,29,30) 64.325 calculate D2E/DX2 analytically ! ! D11 D(3,1,29,30) 179.6537 calculate D2E/DX2 analytically ! ! D12 D(4,1,29,30) -58.233 calculate D2E/DX2 analytically ! ! D13 D(1,4,6,8) 52.0535 calculate D2E/DX2 analytically ! ! D14 D(1,4,6,9) -68.6745 calculate D2E/DX2 analytically ! ! D15 D(1,4,6,10) 171.7003 calculate D2E/DX2 analytically ! ! D16 D(5,4,6,8) -65.4308 calculate D2E/DX2 analytically ! ! D17 D(5,4,6,9) 173.8411 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,10) 54.2159 calculate D2E/DX2 analytically ! ! D19 D(7,4,6,8) 178.6318 calculate D2E/DX2 analytically ! ! D20 D(7,4,6,9) 57.9038 calculate D2E/DX2 analytically ! ! D21 D(7,4,6,10) -61.7214 calculate D2E/DX2 analytically ! ! D22 D(1,4,7,11) -51.3636 calculate D2E/DX2 analytically ! ! D23 D(1,4,7,12) 69.4575 calculate D2E/DX2 analytically ! ! D24 D(1,4,7,13) -170.8496 calculate D2E/DX2 analytically ! ! D25 D(5,4,7,11) 65.0273 calculate D2E/DX2 analytically ! ! D26 D(5,4,7,12) -174.1516 calculate D2E/DX2 analytically ! ! D27 D(5,4,7,13) -54.4586 calculate D2E/DX2 analytically ! ! D28 D(6,4,7,11) -178.7861 calculate D2E/DX2 analytically ! ! D29 D(6,4,7,12) -57.965 calculate D2E/DX2 analytically ! ! D30 D(6,4,7,13) 61.7279 calculate D2E/DX2 analytically ! ! D31 D(4,6,9,14) 179.7806 calculate D2E/DX2 analytically ! ! D32 D(4,6,9,15) 62.5832 calculate D2E/DX2 analytically ! ! D33 D(4,6,9,16) -59.4537 calculate D2E/DX2 analytically ! ! D34 D(8,6,9,14) 59.3726 calculate D2E/DX2 analytically ! ! D35 D(8,6,9,15) -57.8248 calculate D2E/DX2 analytically ! ! D36 D(8,6,9,16) -179.8616 calculate D2E/DX2 analytically ! ! D37 D(10,6,9,14) -60.8113 calculate D2E/DX2 analytically ! ! D38 D(10,6,9,15) -178.0087 calculate D2E/DX2 analytically ! ! D39 D(10,6,9,16) 59.9545 calculate D2E/DX2 analytically ! ! D40 D(4,6,10,17) -60.5668 calculate D2E/DX2 analytically ! ! D41 D(4,6,10,18) -178.2122 calculate D2E/DX2 analytically ! ! D42 D(4,6,10,19) 60.7035 calculate D2E/DX2 analytically ! ! D43 D(8,6,10,17) 58.652 calculate D2E/DX2 analytically ! ! D44 D(8,6,10,18) -58.9934 calculate D2E/DX2 analytically ! ! D45 D(8,6,10,19) 179.9223 calculate D2E/DX2 analytically ! ! D46 D(9,6,10,17) 178.7456 calculate D2E/DX2 analytically ! ! D47 D(9,6,10,18) 61.1002 calculate D2E/DX2 analytically ! ! D48 D(9,6,10,19) -59.9841 calculate D2E/DX2 analytically ! ! D49 D(4,7,12,16) 59.4745 calculate D2E/DX2 analytically ! ! D50 D(4,7,12,20) -62.4631 calculate D2E/DX2 analytically ! ! D51 D(4,7,12,21) -179.819 calculate D2E/DX2 analytically ! ! D52 D(11,7,12,16) -179.9093 calculate D2E/DX2 analytically ! ! D53 D(11,7,12,20) 58.1532 calculate D2E/DX2 analytically ! ! D54 D(11,7,12,21) -59.2027 calculate D2E/DX2 analytically ! ! D55 D(13,7,12,16) -60.0996 calculate D2E/DX2 analytically ! ! D56 D(13,7,12,20) 177.9628 calculate D2E/DX2 analytically ! ! D57 D(13,7,12,21) 60.6069 calculate D2E/DX2 analytically ! ! D58 D(4,7,13,19) -60.5767 calculate D2E/DX2 analytically ! ! D59 D(4,7,13,22) 60.6972 calculate D2E/DX2 analytically ! ! D60 D(4,7,13,23) 178.3809 calculate D2E/DX2 analytically ! ! D61 D(11,7,13,19) -179.9055 calculate D2E/DX2 analytically ! ! D62 D(11,7,13,22) -58.6316 calculate D2E/DX2 analytically ! ! D63 D(11,7,13,23) 59.0521 calculate D2E/DX2 analytically ! ! D64 D(12,7,13,19) 60.227 calculate D2E/DX2 analytically ! ! D65 D(12,7,13,22) -178.499 calculate D2E/DX2 analytically ! ! D66 D(12,7,13,23) -60.8153 calculate D2E/DX2 analytically ! ! D67 D(6,9,16,12) 59.6518 calculate D2E/DX2 analytically ! ! D68 D(6,9,16,24) 179.7673 calculate D2E/DX2 analytically ! ! D69 D(6,9,16,25) -60.0338 calculate D2E/DX2 analytically ! ! D70 D(14,9,16,12) -179.947 calculate D2E/DX2 analytically ! ! D71 D(14,9,16,24) -59.8315 calculate D2E/DX2 analytically ! ! D72 D(14,9,16,25) 60.3675 calculate D2E/DX2 analytically ! ! D73 D(15,9,16,12) -62.7243 calculate D2E/DX2 analytically ! ! D74 D(15,9,16,24) 57.3913 calculate D2E/DX2 analytically ! ! D75 D(15,9,16,25) 177.5902 calculate D2E/DX2 analytically ! ! D76 D(6,10,19,13) -59.5133 calculate D2E/DX2 analytically ! ! D77 D(6,10,19,25) 60.0942 calculate D2E/DX2 analytically ! ! D78 D(6,10,19,26) -179.6832 calculate D2E/DX2 analytically ! ! D79 D(17,10,19,13) 61.7106 calculate D2E/DX2 analytically ! ! D80 D(17,10,19,25) -178.6819 calculate D2E/DX2 analytically ! ! D81 D(17,10,19,26) -58.4593 calculate D2E/DX2 analytically ! ! D82 D(18,10,19,13) 179.4247 calculate D2E/DX2 analytically ! ! D83 D(18,10,19,25) -60.9678 calculate D2E/DX2 analytically ! ! D84 D(18,10,19,26) 59.2548 calculate D2E/DX2 analytically ! ! D85 D(7,12,16,9) -59.6056 calculate D2E/DX2 analytically ! ! D86 D(7,12,16,24) -179.7796 calculate D2E/DX2 analytically ! ! D87 D(7,12,16,25) 60.0674 calculate D2E/DX2 analytically ! ! D88 D(20,12,16,9) 62.7431 calculate D2E/DX2 analytically ! ! D89 D(20,12,16,24) -57.4308 calculate D2E/DX2 analytically ! ! D90 D(20,12,16,25) -177.5839 calculate D2E/DX2 analytically ! ! D91 D(21,12,16,9) -179.9492 calculate D2E/DX2 analytically ! ! D92 D(21,12,16,24) 59.8769 calculate D2E/DX2 analytically ! ! D93 D(21,12,16,25) -60.2762 calculate D2E/DX2 analytically ! ! D94 D(7,13,19,10) 59.3942 calculate D2E/DX2 analytically ! ! D95 D(7,13,19,25) -60.2535 calculate D2E/DX2 analytically ! ! D96 D(7,13,19,26) 179.6126 calculate D2E/DX2 analytically ! ! D97 D(22,13,19,10) -61.7913 calculate D2E/DX2 analytically ! ! D98 D(22,13,19,25) 178.561 calculate D2E/DX2 analytically ! ! D99 D(22,13,19,26) 58.4271 calculate D2E/DX2 analytically ! ! D100 D(23,13,19,10) -179.6194 calculate D2E/DX2 analytically ! ! D101 D(23,13,19,25) 60.7328 calculate D2E/DX2 analytically ! ! D102 D(23,13,19,26) -59.401 calculate D2E/DX2 analytically ! ! D103 D(9,16,25,19) 59.8123 calculate D2E/DX2 analytically ! ! D104 D(9,16,25,27) -179.0631 calculate D2E/DX2 analytically ! ! D105 D(9,16,25,28) -61.2637 calculate D2E/DX2 analytically ! ! D106 D(12,16,25,19) -59.8579 calculate D2E/DX2 analytically ! ! D107 D(12,16,25,27) 61.2667 calculate D2E/DX2 analytically ! ! D108 D(12,16,25,28) 179.0661 calculate D2E/DX2 analytically ! ! D109 D(24,16,25,19) -179.9707 calculate D2E/DX2 analytically ! ! D110 D(24,16,25,27) -58.846 calculate D2E/DX2 analytically ! ! D111 D(24,16,25,28) 58.9533 calculate D2E/DX2 analytically ! ! D112 D(10,19,25,16) -59.8358 calculate D2E/DX2 analytically ! ! D113 D(10,19,25,27) 179.0308 calculate D2E/DX2 analytically ! ! D114 D(10,19,25,28) 61.2216 calculate D2E/DX2 analytically ! ! D115 D(13,19,25,16) 59.8935 calculate D2E/DX2 analytically ! ! D116 D(13,19,25,27) -61.24 calculate D2E/DX2 analytically ! ! D117 D(13,19,25,28) -179.0491 calculate D2E/DX2 analytically ! ! D118 D(26,19,25,16) 179.9602 calculate D2E/DX2 analytically ! ! D119 D(26,19,25,27) 58.8267 calculate D2E/DX2 analytically ! ! D120 D(26,19,25,28) -58.9824 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 2.362571 -0.572786 -0.060765 2 1 0 2.699676 -1.349223 -0.755939 3 1 0 2.229076 -1.043390 0.910174 4 6 0 1.062938 0.033621 -0.578367 5 1 0 1.317960 0.552036 -1.511307 6 6 0 0.430635 1.068681 0.373243 7 6 0 0.007471 -1.036578 -0.923777 8 1 0 1.180757 1.813653 0.639209 9 6 0 -0.093850 0.386643 1.646383 10 6 0 -0.742698 1.747394 -0.349756 11 1 0 0.455472 -1.785592 -1.581044 12 6 0 -0.516225 -1.716758 0.351937 13 6 0 -1.166648 -0.357556 -1.645061 14 1 0 -0.532835 1.138860 2.305476 15 1 0 0.722627 -0.076106 2.202443 16 6 0 -1.148694 -0.666495 1.276975 17 1 0 -0.383758 2.257039 -1.247116 18 1 0 -1.186940 2.508667 0.295507 19 6 0 -1.799441 0.698551 -0.726780 20 1 0 0.287722 -2.240536 0.871279 21 1 0 -1.258468 -2.471269 0.081679 22 1 0 -0.817196 0.108974 -2.568949 23 1 0 -1.913179 -1.104701 -1.924141 24 1 0 -1.515949 -1.151715 2.183282 25 6 0 -2.315608 0.016400 0.548746 26 1 0 -2.628819 1.183567 -1.245183 27 1 0 -3.081182 -0.720657 0.295084 28 1 0 -2.783797 0.754515 1.204078 29 8 0 3.393593 0.396880 0.135818 30 1 0 3.555522 0.841527 -0.700771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095335 0.000000 3 H 1.087204 1.758104 0.000000 4 C 1.524693 2.150047 2.176140 0.000000 5 H 2.111992 2.468706 3.039587 1.097345 0.000000 6 C 2.571994 3.502835 2.825514 1.541661 2.146111 7 C 2.550763 2.715490 2.880791 1.542285 2.141557 8 H 2.753496 3.775888 3.055337 2.159835 2.497042 9 C 3.141475 4.072857 2.825417 2.532251 3.462884 10 C 3.887088 4.648006 4.267006 2.499921 2.650357 11 H 2.723816 2.430569 3.146856 2.164234 2.492640 12 C 3.125135 3.421183 2.881273 2.534373 3.461696 13 C 3.874494 4.089303 4.304711 2.502380 2.649249 14 H 4.112446 5.100191 3.786454 3.476291 4.282247 15 H 2.838701 3.779097 2.207937 2.803704 3.813256 16 C 3.758632 4.405543 3.418468 2.970483 3.917105 17 H 4.117968 4.770109 4.730077 2.735643 2.423360 18 H 4.713949 5.576257 4.966295 3.457089 3.656160 19 C 4.402525 4.943307 4.684328 2.942341 3.217940 20 H 2.820478 3.042991 2.281124 2.806104 3.812684 21 H 4.091021 4.198511 3.858524 3.478369 4.279714 22 H 4.106909 4.216839 4.765713 2.739160 2.423593 23 H 4.694374 4.764758 5.019500 3.458923 3.654513 24 H 4.518166 5.142909 3.956987 3.960098 4.958204 25 C 4.754367 5.359123 4.680591 3.561636 4.211120 26 H 5.422325 5.920072 5.762296 3.923785 4.005836 27 H 5.457375 5.909150 5.355495 4.301811 4.922930 28 H 5.463210 6.191596 5.333642 4.300485 4.923284 29 O 1.428952 2.079814 2.007512 2.464543 2.654308 30 H 1.957809 2.352637 2.812030 2.623103 2.397386 6 7 8 9 10 6 C 0.000000 7 C 2.508674 0.000000 8 H 1.090139 3.455914 0.000000 9 C 1.536602 2.939651 2.162262 0.000000 10 C 1.536258 2.939857 2.163821 2.501443 0.000000 11 H 3.459296 1.092578 4.290702 3.928950 3.928572 12 C 2.942052 1.537644 3.927604 2.505652 3.541753 13 C 2.942620 1.536189 3.929675 3.540951 2.507661 14 H 2.160261 3.930972 2.483584 1.092219 2.732144 15 H 2.177560 3.347717 2.494949 1.090859 3.462087 16 C 2.514329 2.513362 3.461823 1.535663 2.939038 17 H 2.168177 3.332495 2.490486 3.457566 1.092626 18 H 2.167061 3.934722 2.491418 2.742754 1.092361 19 C 2.514018 2.512850 3.462796 2.939087 1.535879 20 H 3.349534 2.179514 4.157861 2.765584 4.296077 21 H 3.933106 2.161453 4.961976 3.460101 4.271916 22 H 3.336857 2.167708 4.146086 4.285949 2.759491 23 H 3.936372 2.166625 4.965883 4.275828 3.461670 24 H 3.463465 3.462352 4.295321 2.162677 3.926707 25 C 2.946175 2.945128 3.932285 2.505613 2.505532 26 H 3.463057 3.461557 4.296605 3.927126 2.162671 27 H 3.942169 3.335447 4.970440 3.460676 3.460578 28 H 3.334901 3.940427 4.142287 2.750778 2.750690 29 O 3.047426 3.826665 2.675311 3.800549 4.378193 30 H 3.312102 4.020656 2.894837 4.362793 4.406643 11 12 13 14 15 11 H 0.000000 12 C 2.164567 0.000000 13 C 2.162096 2.501696 0.000000 14 H 4.963286 3.459934 4.271735 0.000000 15 H 4.160347 2.766020 4.295563 1.750126 0.000000 16 C 3.463235 1.535827 2.938377 2.167118 2.169537 17 H 4.142304 4.285508 2.758148 3.727393 4.308956 18 H 4.965846 4.278699 3.461423 2.518770 3.736830 19 C 3.461989 2.940067 1.535913 3.315530 3.942241 20 H 2.499800 1.091050 3.463058 3.761722 2.577964 21 H 2.484430 1.092360 2.730905 4.301726 3.762869 22 H 2.486971 3.457667 1.092399 4.990145 5.017120 23 H 2.488341 2.739822 1.092438 4.982827 5.003416 24 H 4.296330 2.161607 3.925418 2.495631 2.483651 25 C 3.932183 2.506062 2.504544 2.743045 3.460367 26 H 4.294365 3.927561 2.161691 4.123388 4.970422 27 H 4.142688 2.752173 2.749808 3.740795 4.303769 28 H 4.970102 3.460523 3.459692 2.535276 3.739207 29 O 4.042691 4.449815 4.953433 4.546954 3.410090 30 H 4.157757 4.922615 4.962698 5.083364 4.158845 16 17 18 19 20 16 C 0.000000 17 H 3.937411 0.000000 18 H 3.323612 1.757300 0.000000 19 C 2.510350 2.168822 2.167198 0.000000 20 H 2.169213 5.016638 5.006104 3.943130 0.000000 21 H 2.167485 4.988758 4.985038 3.315723 1.751402 22 H 3.937305 2.559159 3.755043 2.169331 4.310013 23 H 3.320181 3.754834 4.302405 2.167562 3.734764 24 H 1.091653 4.966798 4.131627 3.460103 2.481958 25 C 1.535692 3.460871 2.747621 1.535814 3.460508 26 H 3.460460 2.488503 2.491713 1.091719 4.970927 27 H 2.168306 4.303620 3.743887 2.168229 3.740528 28 H 2.167520 3.745146 2.540178 2.168018 4.302943 29 O 4.802643 4.431826 5.046427 5.272825 4.140447 30 H 5.321208 4.221385 5.124731 5.356935 4.759093 21 22 23 24 25 21 H 0.000000 22 H 3.725346 0.000000 23 H 2.513855 1.757829 0.000000 24 H 2.494846 4.966014 4.126854 0.000000 25 C 2.743026 3.460322 2.744810 2.162326 0.000000 26 H 4.122651 2.487788 2.491846 4.294927 2.162999 27 H 2.536231 3.743876 2.537061 2.490192 1.092566 28 H 3.740600 4.303485 3.741713 2.489978 1.092463 29 O 5.465426 5.012924 5.887275 5.540203 5.736745 30 H 5.895875 4.811173 5.932211 6.165272 6.059067 26 27 28 29 30 26 H 0.000000 27 H 2.490607 0.000000 28 H 2.491382 1.758079 0.000000 29 O 6.228603 6.572440 6.279270 0.000000 30 H 6.217673 6.890427 6.619893 0.961151 0.000000 Stoichiometry C11H18O Framework group C1[X(C11H18O)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.362595 -0.573800 -0.059441 2 1 0 2.698710 -1.355408 -0.749277 3 1 0 2.230093 -1.037225 0.915081 4 6 0 1.062521 0.029124 -0.579998 5 1 0 1.316605 0.540608 -1.517010 6 6 0 0.431566 1.071309 0.364706 7 6 0 0.006393 -1.043310 -0.916332 8 1 0 1.182178 1.818021 0.624337 9 6 0 -0.091632 0.398776 1.643420 10 6 0 -0.742424 1.744997 -0.361917 11 1 0 0.453455 -1.797246 -1.568591 12 6 0 -0.516013 -1.713967 0.364942 13 6 0 -1.168381 -0.369300 -1.641241 14 1 0 -0.529675 1.155926 2.297471 15 1 0 0.725365 -0.060087 2.201931 16 6 0 -1.147161 -0.656775 1.282962 17 1 0 -0.384384 2.247944 -1.263406 18 1 0 -1.185737 2.511103 0.278244 19 6 0 -1.799860 0.693686 -0.730020 20 1 0 0.288397 -2.234124 0.887197 21 1 0 -1.258753 -2.470250 0.101080 22 1 0 -0.819870 0.090341 -2.568930 23 1 0 -1.915418 -1.118282 -1.913973 24 1 0 -1.513500 -1.135230 2.193228 25 6 0 -2.314737 0.021054 0.551071 26 1 0 -2.629710 1.175095 -1.251024 27 1 0 -3.080785 -0.717648 0.303704 28 1 0 -2.781992 0.764083 1.201499 29 8 0 3.394083 0.397018 0.128838 30 1 0 3.555165 0.835467 -0.711179 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6124921 0.7958560 0.7844923 Standard basis: def2QZVPP (5D, 7F) There are 1494 symmetry adapted cartesian basis functions of A symmetry. There are 1224 symmetry adapted basis functions of A symmetry. 1224 basis functions, 1788 primitive gaussians, 1494 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 802.3568812040 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 802.2944025114 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 30. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 73920 NPrTT= 170229 LenC2= 69477 LenP2D= 128405. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 1224 RedAO= T EigKep= 5.34D-06 NBF= 1224 NBsUse= 1224 1.00D-06 EigRej= -1.00D+00 NBFU= 1224 Initial guess from the checkpoint file: "checkpoint.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-11 within1024 cycles. Requested convergence on MAX density matrix=1.00D-09. Requested convergence on energy=1.00D-09. No special actions if energy rises. Inv3: Mode=1 IEnd= 9937200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1792. Iteration 1 A*A^-1 deviation from orthogonality is 1.49D-15 for 1807 723. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1792. Iteration 1 A^-1*A deviation from orthogonality is 1.38D-15 for 1588 1126. Skip diagonalization as Alpha Fock matrix is already diagonal. Error on total polarization charges = 0.00917 SCF Done: E(RB3LYP) = -505.535473410 A.U. after 1 cycles NFock= 1 Conv=0.00D+00 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 1224 NBasis= 1224 NAE= 46 NBE= 46 NFC= 0 NFV= 0 NROrb= 1224 NOA= 46 NOB= 46 NVA= 1178 NVB= 1178 **** Warning!!: The largest alpha MO coefficient is 0.46460675D+02 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2280, EpsInf= 2.1319) Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 73920 NPrTT= 170229 LenC2= 73921 LenP2D= 170229. LDataN: DoStor=T MaxTD1= 9 Len= 602 FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.81D-12 3.33D-08 XBig12= 1.39D+01 4.47D-01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.81D-12 3.33D-08 XBig12= 1.21D-02 1.79D-02. 3 vectors produced by pass 2 Test12= 1.81D-12 3.33D-08 XBig12= 1.82D-05 8.88D-04. 3 vectors produced by pass 3 Test12= 1.81D-12 3.33D-08 XBig12= 6.11D-08 6.82D-05. 3 vectors produced by pass 4 Test12= 1.81D-12 3.33D-08 XBig12= 1.29D-10 2.12D-06. 3 vectors produced by pass 5 Test12= 1.81D-12 3.33D-08 XBig12= 2.16D-13 5.34D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 18 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 109.6516 Anisotropy = 64.1815 XX= 131.0437 YX= 24.7841 ZX= 9.4432 XY= 22.1951 YY= 121.1074 ZY= 5.0985 XZ= 12.0060 YZ= 10.8236 ZZ= 76.8039 Eigenvalues: 74.4381 102.0774 152.4393 2 H Isotropic = 28.0345 Anisotropy = 4.9436 XX= 30.3643 YX= 0.6055 ZX= 0.1106 XY= -0.9268 YY= 29.7394 ZY= 3.5843 XZ= -1.4704 YZ= 2.7370 ZZ= 23.9997 Eigenvalues: 22.5606 30.2126 31.3302 3 H Isotropic = 27.7474 Anisotropy = 4.6878 XX= 30.4839 YX= 1.0684 ZX= -0.2842 XY= 1.0440 YY= 27.2618 ZY= -3.5084 XZ= 0.8502 YZ= -1.9434 ZZ= 25.4964 Eigenvalues: 23.4105 28.9590 30.8726 4 C Isotropic = 125.7890 Anisotropy = 16.7682 XX= 129.2787 YX= 7.9273 ZX= 5.2473 XY= -3.4978 YY= 122.7562 ZY= -12.2368 XZ= 2.4127 YZ= -12.9517 ZZ= 125.3321 Eigenvalues: 110.4396 129.9596 136.9678 5 H Isotropic = 30.1296 Anisotropy = 5.7615 XX= 31.7522 YX= 0.1252 ZX= -2.2852 XY= 0.5367 YY= 26.9772 ZY= -1.5828 XZ= -1.6708 YZ= -1.7266 ZZ= 31.6595 Eigenvalues: 26.4341 29.9841 33.9706 6 C Isotropic = 148.5106 Anisotropy = 3.3238 XX= 147.6910 YX= -0.0052 ZX= 0.5192 XY= 0.5276 YY= 147.1185 ZY= -1.4929 XZ= -0.7467 YZ= 1.4990 ZZ= 150.7222 Eigenvalues: 147.0167 147.7886 150.7265 7 C Isotropic = 144.4038 Anisotropy = 9.1678 XX= 146.1014 YX= -1.2535 ZX= 1.2601 XY= 1.3190 YY= 145.7887 ZY= 7.8938 XZ= -3.4117 YZ= 5.1175 ZZ= 141.3212 Eigenvalues: 136.5921 146.1036 150.5156 8 H Isotropic = 29.5785 Anisotropy = 8.6193 XX= 32.0841 YX= 3.5068 ZX= 0.7598 XY= 3.2577 YY= 31.0569 ZY= 1.6671 XZ= 1.2154 YZ= 1.5465 ZZ= 25.5945 Eigenvalues: 25.1561 28.2547 35.3247 9 C Isotropic = 146.8108 Anisotropy = 15.5896 XX= 147.9569 YX= 7.4937 ZX= -0.7663 XY= 2.4248 YY= 154.2936 ZY= 4.1311 XZ= -3.2082 YZ= 2.3172 ZZ= 138.1820 Eigenvalues: 136.7349 146.4937 157.2039 10 C Isotropic = 138.1813 Anisotropy = 5.2177 XX= 141.1200 YX= -3.0778 ZX= -0.1426 XY= -0.3958 YY= 132.0187 ZY= 1.0469 XZ= -0.4753 YZ= -1.9126 ZZ= 141.4052 Eigenvalues: 131.6746 141.2094 141.6597 11 H Isotropic = 30.1437 Anisotropy = 8.9055 XX= 29.0369 YX= -2.1639 ZX= -1.5119 XY= -2.4001 YY= 30.8014 ZY= 4.3871 XZ= -1.8316 YZ= 4.1451 ZZ= 30.5929 Eigenvalues: 26.3413 28.0091 36.0808 12 C Isotropic = 144.6975 Anisotropy = 11.0131 XX= 145.5693 YX= -0.8444 ZX= -2.8364 XY= 2.8119 YY= 141.5559 ZY= 6.3412 XZ= 0.1845 YZ= 8.1488 ZZ= 146.9673 Eigenvalues: 136.2645 145.7885 152.0396 13 C Isotropic = 137.5835 Anisotropy = 6.1448 XX= 141.0949 YX= 1.1184 ZX= 0.7370 XY= -0.3007 YY= 138.9478 ZY= -5.5264 XZ= -1.4780 YZ= -3.2029 ZZ= 132.7078 Eigenvalues: 130.4608 140.6097 141.6800 14 H Isotropic = 30.1684 Anisotropy = 8.9023 XX= 27.3442 YX= 0.1765 ZX= -0.2954 XY= -0.6859 YY= 29.7035 ZY= 3.7508 XZ= -1.3995 YZ= 4.2963 ZZ= 33.4576 Eigenvalues: 26.9542 27.4478 36.1033 15 H Isotropic = 29.6388 Anisotropy = 7.4589 XX= 30.3971 YX= -1.3552 ZX= 2.4266 XY= -0.6636 YY= 26.0406 ZY= -0.9552 XZ= 3.0344 YZ= -1.2166 ZZ= 32.4789 Eigenvalues: 25.7731 28.5320 34.6114 16 C Isotropic = 147.1432 Anisotropy = 8.3952 XX= 146.3265 YX= 1.4352 ZX= -2.8834 XY= 1.5094 YY= 145.0266 ZY= -2.3664 XZ= -2.7171 YZ= -2.8679 ZZ= 150.0764 Eigenvalues: 143.8543 144.8353 152.7400 17 H Isotropic = 30.0007 Anisotropy = 8.3721 XX= 27.7314 YX= 0.6549 ZX= -0.2777 XY= 0.8882 YY= 32.4286 ZY= -4.5044 XZ= -0.4156 YZ= -3.8223 ZZ= 29.8420 Eigenvalues: 26.7408 27.6792 35.5820 18 H Isotropic = 29.7446 Anisotropy = 8.3958 XX= 28.0400 YX= -2.1783 ZX= -0.4937 XY= -2.5909 YY= 34.1219 ZY= 2.2091 XZ= -0.2057 YZ= 1.3786 ZZ= 27.0719 Eigenvalues: 26.5785 27.3135 35.3418 19 C Isotropic = 146.6356 Anisotropy = 9.1101 XX= 150.1009 YX= -3.3507 ZX= 3.5917 XY= -2.5050 YY= 145.0725 ZY= -1.3409 XZ= 2.1703 YZ= -1.3227 ZZ= 144.7333 Eigenvalues: 143.4701 143.7277 152.7090 20 H Isotropic = 29.9688 Anisotropy = 7.2663 XX= 29.8734 YX= -1.5176 ZX= 0.7920 XY= -2.2804 YY= 32.1908 ZY= -3.4493 XZ= 1.1494 YZ= -2.9679 ZZ= 27.8424 Eigenvalues: 26.1404 28.9531 34.8130 21 H Isotropic = 30.1826 Anisotropy = 8.8992 XX= 28.5964 YX= 2.5603 ZX= -0.0288 XY= 3.8851 YY= 34.7150 ZY= 0.6113 XZ= 0.0095 YZ= 0.2212 ZZ= 27.2365 Eigenvalues: 27.0432 27.3892 36.1154 22 H Isotropic = 29.9296 Anisotropy = 8.3849 XX= 27.3886 YX= -0.4374 ZX= 0.5246 XY= -0.1395 YY= 26.9920 ZY= -0.6536 XZ= -0.0842 YZ= -1.2250 ZZ= 35.4083 Eigenvalues: 26.7748 27.4945 35.5196 23 H Isotropic = 29.8396 Anisotropy = 8.5019 XX= 30.0835 YX= 2.3103 ZX= 2.9018 XY= 2.2033 YY= 29.1179 ZY= 2.6127 XZ= 3.5332 YZ= 3.1682 ZZ= 30.3175 Eigenvalues: 26.6729 27.3385 35.5076 24 H Isotropic = 30.0001 Anisotropy = 10.3246 XX= 28.1200 YX= 1.5707 ZX= -3.1482 XY= 1.6618 YY= 28.3655 ZY= -3.8011 XZ= -3.0005 YZ= -3.7415 ZZ= 33.5148 Eigenvalues: 26.3737 26.7434 36.8832 25 C Isotropic = 138.8443 Anisotropy = 5.2428 XX= 135.6665 YX= 0.2231 ZX= 2.0769 XY= -0.1835 YY= 141.4385 ZY= 1.5085 XZ= 2.9380 YZ= 1.1408 ZZ= 139.4279 Eigenvalues: 134.3646 139.8287 142.3395 26 H Isotropic = 29.8893 Anisotropy = 10.3416 XX= 32.5784 YX= -3.4852 ZX= 3.7282 XY= -3.4137 YY= 28.3773 ZY= -2.0824 XZ= 3.7351 YZ= -2.1007 ZZ= 28.7120 Eigenvalues: 26.4372 26.4469 36.7837 27 H Isotropic = 29.9435 Anisotropy = 8.6307 XX= 34.4547 YX= 3.3483 ZX= 0.0589 XY= 2.6980 YY= 28.2268 ZY= -0.2319 XZ= -0.5903 YZ= -0.4543 ZZ= 27.1490 Eigenvalues: 26.8389 27.2942 35.6973 28 H Isotropic = 29.9146 Anisotropy = 8.5438 XX= 32.1859 YX= -3.1047 ZX= -3.5402 XY= -2.1080 YY= 28.1933 ZY= 1.3667 XZ= -3.1284 YZ= 1.6320 ZZ= 29.3645 Eigenvalues: 26.8699 27.2634 35.6105 29 O Isotropic = 289.4418 Anisotropy = 84.1959 XX= 278.7643 YX= 7.1833 ZX= 6.1316 XY= 20.1835 YY= 279.9768 ZY= -36.3386 XZ= -15.1378 YZ= -56.4899 ZZ= 309.5842 Eigenvalues: 243.9562 278.7967 345.5724 30 H Isotropic = 31.6635 Anisotropy = 17.0181 XX= 30.3109 YX= 5.4302 ZX= -3.6611 XY= 4.9800 YY= 28.9119 ZY= -7.9116 XZ= -3.5090 YZ= -6.4142 ZZ= 35.7679 Eigenvalues: 23.1913 28.7904 43.0090 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 73920 NPrTT= 170229 LenC2= 69477 LenP2D= 128405. LDataN: DoStor=T MaxTD1= 9 Len= 602 Number of processors reduced to 11 by ecpmxn. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2280, EpsInf= 2.1319) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2280, EpsInf= 2.1319) 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. 90 vectors produced by pass 0 Test12= 5.83D-14 1.08D-09 XBig12= 8.37D+01 1.39D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 5.83D-14 1.08D-09 XBig12= 5.83D+00 2.31D-01. 90 vectors produced by pass 2 Test12= 5.83D-14 1.08D-09 XBig12= 5.07D-02 1.88D-02. 90 vectors produced by pass 3 Test12= 5.83D-14 1.08D-09 XBig12= 1.66D-04 1.03D-03. 90 vectors produced by pass 4 Test12= 5.83D-14 1.08D-09 XBig12= 3.40D-07 5.59D-05. 72 vectors produced by pass 5 Test12= 5.83D-14 1.08D-09 XBig12= 4.25D-10 1.76D-06. 14 vectors produced by pass 6 Test12= 5.83D-14 1.08D-09 XBig12= 5.54D-13 5.63D-08. 3 vectors produced by pass 7 Test12= 5.83D-14 1.08D-09 XBig12= 6.89D-16 1.88D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 539 with 93 vectors. Isotropic polarizability for W= 0.000000 144.67 Bohr**3. Dipole-magnetic dipole polarizability for W= 0.000000: 1 2 3 1 0.111074D+01 0.178465D+00 0.203637D+01 2 0.125102D+01 -0.108148D+01 -0.286386D+02 3 -0.870542D+01 0.241854D+02 0.662253D+00 DQ contribution to OR G for W= 0.000000: 1 2 3 1 -0.122382D+00 -0.546439D+01 0.298381D+01 2 0.108259D+02 0.436456D+00 -0.816322D+02 3 -0.981392D+01 0.730236D+02 -0.314074D+00 Optical Rotation G' tensor for W= 0.000000: 1 2 3 1 -0.240208D+00 0.312814D+00 0.813499D+00 2 0.312814D+00 0.995608D+00 0.372285D-01 3 0.813499D+00 0.372285D-01 -0.638891D-01 OR G Eigenvalues: -0.9924 0.5485 1.1355 Iso= -0.2305 Eigenvectors: (1) 0.750044 -0.105792 -0.652872 (2) 0.551582 -0.444640 0.705728 (3) 0.364953 0.889440 0.275147 w= 0.000000 a.u., Optical Rotation Beta= -0.2305 au. Molar Mass = 166.2626 grams/mole, [Alpha]D (static) = -53.59 deg. AAT (total): -0.0472 -0.0877 0.3020 -0.0730 -0.0034 0.8099 0.1419 -0.4206 0.0508 -0.0906 -0.1112 0.0428 0.0888 0.1315 -0.1427 0.0618 0.0147 -0.1073 0.0453 0.1415 0.0423 -0.0841 -0.1399 -0.0311 0.0875 0.1549 0.1612 0.0010 0.1859 0.0080 -0.1676 0.0029 0.0277 -0.0542 0.0191 -0.0681 0.0011 -0.1614 -0.1218 0.0424 -0.0251 -0.0385 0.0195 0.0529 0.0338 0.0193 0.0167 0.0367 0.0388 0.0298 -0.1070 -0.1199 0.0978 -0.0558 -0.0045 0.0682 -0.0455 -0.0910 0.0206 -0.0807 0.1030 0.0389 -0.0208 0.0158 0.0106 -0.0488 0.0035 -0.0314 0.0609 0.0049 -0.0021 0.0214 0.0842 -0.1368 0.0487 0.1578 -0.0927 -0.0709 -0.0471 0.1557 0.0118 -0.0623 0.0432 0.2104 -0.0318 -0.0121 -0.0139 -0.1423 0.0324 0.0754 -0.0162 -0.0088 0.0220 0.0068 -0.0305 0.0170 0.0004 -0.0298 0.0476 -0.0709 0.0067 -0.1274 0.0485 -0.0283 -0.0520 0.2361 0.0771 0.0957 0.0702 0.1759 -0.0602 -0.1753 -0.0832 0.0532 0.0137 -0.0006 0.0121 -0.0104 0.0232 -0.0564 0.0563 0.0286 -0.0513 0.1506 0.1273 -0.0289 -0.0789 -0.1124 0.0701 0.0331 0.0577 0.0297 -0.1541 -0.1933 0.0326 0.0026 -0.1130 -0.0562 0.1121 -0.0161 0.0117 0.0591 0.0002 0.0101 0.0337 -0.0311 0.0493 0.1838 0.0557 0.1001 -0.1213 -0.0954 -0.1088 0.0558 0.0832 -0.0250 -0.2117 -0.0594 -0.0658 -0.0456 0.0054 0.0176 -0.0007 0.0762 0.0730 -0.0651 -0.0003 0.0766 -0.0562 -0.0788 0.0014 0.0474 -0.0244 -0.1352 -0.0964 0.0560 0.2095 0.0490 -0.0918 -0.1154 0.0377 -0.0473 -0.0074 0.1131 -0.0347 -0.1726 -0.0086 0.0507 0.0082 -0.0109 0.0239 -0.0384 0.0019 0.0655 0.0428 0.1742 -0.2305 -0.0400 -0.0839 0.0717 0.0914 -0.1032 0.0508 0.0010 -0.1203 0.1250 0.0191 0.0006 0.0297 0.0152 -0.0009 0.0332 0.0126 -0.0037 -0.0555 -0.0329 -0.0103 -0.0851 -0.0322 0.0446 0.0913 0.1274 -0.0240 -0.2024 -0.0817 0.0005 -0.0359 -0.0344 0.0062 0.0194 0.0022 0.0031 -0.0104 -0.0200 0.0440 -0.1357 0.2273 0.0549 -0.0517 0.0909 -0.0513 0.0132 0.0138 -0.0344 0.1232 -0.1843 -0.0099 -0.0835 0.1088 0.0789 -0.0908 0.1119 0.0390 0.1026 0.0215 -0.0123 0.1496 -1.6153 -0.3503 0.9026 -0.1216 0.0239 -0.2349 -0.2595 0.2724 -0.1022 0.5466 0.0884 -0.2538 0.0784 End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.12726 -10.21310 -10.17146 -10.16981 -10.16804 Alpha occ. eigenvalues -- -10.16792 -10.16639 -10.16123 -10.16117 -10.15965 Alpha occ. eigenvalues -- -10.15930 -10.15888 -1.02173 -0.87238 -0.78077 Alpha occ. eigenvalues -- -0.76854 -0.76790 -0.70012 -0.66572 -0.63853 Alpha occ. eigenvalues -- -0.58599 -0.58450 -0.57428 -0.52674 -0.49541 Alpha occ. eigenvalues -- -0.47019 -0.45861 -0.45359 -0.44876 -0.42385 Alpha occ. eigenvalues -- -0.41117 -0.40659 -0.40238 -0.39423 -0.39081 Alpha occ. eigenvalues -- -0.38801 -0.35461 -0.33601 -0.32928 -0.32593 Alpha occ. eigenvalues -- -0.32493 -0.31798 -0.28757 -0.28205 -0.27895 Alpha occ. eigenvalues -- -0.27157 Alpha virt. eigenvalues -- 0.00396 0.02011 0.03226 0.03457 0.04796 Alpha virt. eigenvalues -- 0.05156 0.05509 0.05730 0.06356 0.08220 Alpha virt. eigenvalues -- 0.08567 0.09622 0.09949 0.10106 0.10936 Alpha virt. eigenvalues -- 0.10962 0.12786 0.13270 0.13430 0.13915 Alpha virt. eigenvalues -- 0.15090 0.15544 0.15757 0.16236 0.18090 Alpha virt. eigenvalues -- 0.18425 0.19124 0.20224 0.20473 0.21158 Alpha virt. eigenvalues -- 0.21454 0.21740 0.22622 0.22764 0.23108 Alpha virt. eigenvalues -- 0.23744 0.23910 0.24303 0.24914 0.25090 Alpha virt. eigenvalues -- 0.25573 0.26136 0.26720 0.27130 0.27586 Alpha virt. eigenvalues -- 0.28474 0.28906 0.29161 0.29463 0.29613 Alpha virt. eigenvalues -- 0.30503 0.30808 0.31058 0.31630 0.32126 Alpha virt. eigenvalues -- 0.32456 0.32707 0.32980 0.33544 0.33795 Alpha virt. eigenvalues -- 0.34383 0.35183 0.35654 0.35718 0.36520 Alpha virt. eigenvalues -- 0.36807 0.37405 0.38627 0.38750 0.39051 Alpha virt. eigenvalues -- 0.39264 0.39735 0.40037 0.40639 0.41167 Alpha virt. eigenvalues -- 0.42555 0.43446 0.44608 0.45065 0.46345 Alpha virt. eigenvalues -- 0.47448 0.48696 0.49125 0.50695 0.50909 Alpha virt. eigenvalues -- 0.52844 0.52955 0.53673 0.53961 0.54365 Alpha virt. eigenvalues -- 0.55307 0.57396 0.57881 0.57935 0.58291 Alpha virt. eigenvalues -- 0.59316 0.59668 0.59840 0.60511 0.60703 Alpha virt. eigenvalues -- 0.61260 0.62027 0.63053 0.63427 0.63697 Alpha virt. eigenvalues -- 0.64177 0.64723 0.64886 0.65292 0.66086 Alpha virt. eigenvalues -- 0.66346 0.67157 0.67585 0.68818 0.69550 Alpha virt. eigenvalues -- 0.70452 0.72483 0.74169 0.75427 0.77009 Alpha virt. eigenvalues -- 0.78023 0.78611 0.79055 0.79452 0.80216 Alpha virt. eigenvalues -- 0.80979 0.81430 0.82073 0.83015 0.83301 Alpha virt. eigenvalues -- 0.83727 0.84224 0.84380 0.85412 0.85864 Alpha virt. eigenvalues -- 0.85958 0.86347 0.86507 0.87196 0.87544 Alpha virt. eigenvalues -- 0.87971 0.88796 0.89222 0.89811 0.89978 Alpha virt. eigenvalues -- 0.90230 0.90679 0.91599 0.92210 0.92427 Alpha virt. eigenvalues -- 0.92946 0.93686 0.93977 0.94897 0.95326 Alpha virt. eigenvalues -- 0.95935 0.97219 0.97820 0.98668 0.98965 Alpha virt. eigenvalues -- 0.99637 1.00053 1.00708 1.01009 1.01696 Alpha virt. eigenvalues -- 1.02561 1.03538 1.05044 1.06184 1.06956 Alpha virt. eigenvalues -- 1.07153 1.07770 1.08087 1.09087 1.09854 Alpha virt. eigenvalues -- 1.11363 1.12341 1.12583 1.13777 1.14298 Alpha virt. eigenvalues -- 1.15060 1.15665 1.17853 1.18816 1.18902 Alpha virt. eigenvalues -- 1.20409 1.20724 1.21544 1.21693 1.22821 Alpha virt. eigenvalues -- 1.23018 1.23458 1.24037 1.24627 1.25377 Alpha virt. eigenvalues -- 1.25711 1.26108 1.27443 1.27939 1.28213 Alpha virt. eigenvalues -- 1.28589 1.29431 1.30570 1.31035 1.33739 Alpha virt. eigenvalues -- 1.33945 1.35260 1.35820 1.36506 1.37651 Alpha virt. eigenvalues -- 1.38138 1.39659 1.40893 1.42374 1.42874 Alpha virt. eigenvalues -- 1.43734 1.44576 1.45216 1.46276 1.46914 Alpha virt. eigenvalues -- 1.48046 1.48757 1.48787 1.49513 1.49985 Alpha virt. eigenvalues -- 1.50656 1.51171 1.52786 1.53106 1.54109 Alpha virt. eigenvalues -- 1.54788 1.55924 1.56054 1.56348 1.57607 Alpha virt. eigenvalues -- 1.58802 1.58959 1.61448 1.61862 1.63652 Alpha virt. eigenvalues -- 1.64048 1.64558 1.65965 1.67019 1.67212 Alpha virt. eigenvalues -- 1.67965 1.69033 1.69960 1.70330 1.70649 Alpha virt. eigenvalues -- 1.71182 1.71940 1.72405 1.73621 1.74733 Alpha virt. eigenvalues -- 1.74957 1.76250 1.76754 1.77163 1.77561 Alpha virt. eigenvalues -- 1.78293 1.80827 1.82430 1.82608 1.83475 Alpha virt. eigenvalues -- 1.84219 1.85356 1.86525 1.87174 1.87744 Alpha virt. eigenvalues -- 1.88982 1.89332 1.90606 1.92043 1.93437 Alpha virt. eigenvalues -- 1.94035 1.95433 1.96639 1.97103 1.97733 Alpha virt. eigenvalues -- 1.98424 1.99145 2.01027 2.01239 2.01840 Alpha virt. eigenvalues -- 2.02913 2.03773 2.04222 2.04905 2.05383 Alpha virt. eigenvalues -- 2.06969 2.07140 2.07683 2.08306 2.09474 Alpha virt. eigenvalues -- 2.09895 2.10818 2.11849 2.12031 2.13114 Alpha virt. eigenvalues -- 2.14226 2.15364 2.16122 2.16562 2.17207 Alpha virt. eigenvalues -- 2.17365 2.18868 2.20556 2.21164 2.21362 Alpha virt. eigenvalues -- 2.22136 2.22355 2.23625 2.24260 2.25022 Alpha virt. eigenvalues -- 2.25417 2.26452 2.26560 2.27230 2.27672 Alpha virt. eigenvalues -- 2.28359 2.28981 2.29902 2.30296 2.30973 Alpha virt. eigenvalues -- 2.31355 2.31969 2.32350 2.32851 2.33865 Alpha virt. eigenvalues -- 2.34393 2.34923 2.36312 2.36481 2.37023 Alpha virt. eigenvalues -- 2.38080 2.38156 2.39361 2.40444 2.40962 Alpha virt. eigenvalues -- 2.41843 2.41933 2.42682 2.43203 2.43590 Alpha virt. eigenvalues -- 2.43801 2.45005 2.45762 2.46743 2.47323 Alpha virt. eigenvalues -- 2.47568 2.48947 2.49197 2.50565 2.51063 Alpha virt. eigenvalues -- 2.51957 2.52386 2.53751 2.54963 2.55581 Alpha virt. eigenvalues -- 2.56127 2.56691 2.56990 2.57613 2.58776 Alpha virt. eigenvalues -- 2.58821 2.60072 2.61516 2.62244 2.63590 Alpha virt. eigenvalues -- 2.64344 2.65834 2.66214 2.66676 2.67369 Alpha virt. eigenvalues -- 2.68286 2.68786 2.69457 2.70035 2.70667 Alpha virt. eigenvalues -- 2.71000 2.72117 2.72837 2.72989 2.73680 Alpha virt. eigenvalues -- 2.73919 2.74556 2.74913 2.75235 2.76169 Alpha virt. eigenvalues -- 2.76445 2.77393 2.78455 2.78830 2.79852 Alpha virt. eigenvalues -- 2.80231 2.81057 2.81753 2.82282 2.82612 Alpha virt. eigenvalues -- 2.84426 2.85261 2.85828 2.86588 2.87707 Alpha virt. eigenvalues -- 2.88325 2.88905 2.89083 2.90701 2.91038 Alpha virt. eigenvalues -- 2.92156 2.92877 2.93654 2.94515 2.95417 Alpha virt. eigenvalues -- 2.96265 2.96722 2.97267 2.98556 2.99464 Alpha virt. eigenvalues -- 2.99852 3.00042 3.00533 3.01341 3.01974 Alpha virt. eigenvalues -- 3.02688 3.03125 3.04221 3.04616 3.04965 Alpha virt. eigenvalues -- 3.05634 3.07098 3.07254 3.08681 3.08771 Alpha virt. eigenvalues -- 3.09157 3.10700 3.11686 3.12021 3.12414 Alpha virt. eigenvalues -- 3.13428 3.14692 3.15309 3.15602 3.15673 Alpha virt. eigenvalues -- 3.16473 3.16824 3.17721 3.18271 3.18535 Alpha virt. eigenvalues -- 3.19746 3.20349 3.21099 3.22112 3.22620 Alpha virt. eigenvalues -- 3.23521 3.24411 3.25466 3.25840 3.26274 Alpha virt. eigenvalues -- 3.26841 3.29391 3.29824 3.31148 3.31864 Alpha virt. eigenvalues -- 3.32442 3.33180 3.34171 3.35195 3.36722 Alpha virt. eigenvalues -- 3.37307 3.38292 3.39019 3.39772 3.40709 Alpha virt. eigenvalues -- 3.41200 3.41988 3.42464 3.44296 3.46069 Alpha virt. eigenvalues -- 3.47383 3.47618 3.48174 3.49349 3.49776 Alpha virt. eigenvalues -- 3.51039 3.51624 3.52613 3.54116 3.55333 Alpha virt. eigenvalues -- 3.56924 3.58422 3.59496 3.59706 3.62494 Alpha virt. eigenvalues -- 3.62568 3.63488 3.64057 3.65263 3.66370 Alpha virt. eigenvalues -- 3.67182 3.68478 3.69583 3.70575 3.71918 Alpha virt. eigenvalues -- 3.72873 3.74021 3.74662 3.75220 3.75923 Alpha virt. eigenvalues -- 3.76996 3.77533 3.78476 3.79336 3.80261 Alpha virt. eigenvalues -- 3.80717 3.82146 3.82611 3.83262 3.84000 Alpha virt. eigenvalues -- 3.85233 3.86138 3.86805 3.87544 3.87866 Alpha virt. eigenvalues -- 3.88673 3.89112 3.90607 3.91775 3.93361 Alpha virt. eigenvalues -- 3.94363 3.95409 3.97289 3.97907 3.99720 Alpha virt. eigenvalues -- 4.00140 4.00919 4.01484 4.01722 4.03191 Alpha virt. eigenvalues -- 4.03965 4.04470 4.05331 4.06353 4.06614 Alpha virt. eigenvalues -- 4.08921 4.10084 4.10878 4.11652 4.11813 Alpha virt. eigenvalues -- 4.13423 4.14478 4.15797 4.16646 4.17778 Alpha virt. eigenvalues -- 4.18838 4.19293 4.22109 4.24322 4.25347 Alpha virt. eigenvalues -- 4.26509 4.28383 4.30547 4.33032 4.34536 Alpha virt. eigenvalues -- 4.38130 4.41760 4.42867 4.43693 4.45259 Alpha virt. eigenvalues -- 4.48346 4.51896 4.54416 4.59243 4.59835 Alpha virt. eigenvalues -- 4.61446 4.62868 4.64248 4.66204 4.67946 Alpha virt. eigenvalues -- 4.72502 4.73506 4.75631 4.77332 4.82046 Alpha virt. eigenvalues -- 4.83218 4.84211 4.85028 4.85699 4.86638 Alpha virt. eigenvalues -- 4.87040 4.87287 4.88847 4.89184 4.91167 Alpha virt. eigenvalues -- 4.93110 4.95090 4.96279 4.98375 4.99118 Alpha virt. eigenvalues -- 5.00859 5.02660 5.08680 5.13190 5.16556 Alpha virt. eigenvalues -- 5.17409 5.18458 5.20917 5.21903 5.22697 Alpha virt. eigenvalues -- 5.24297 5.28511 5.32506 5.33479 5.36037 Alpha virt. eigenvalues -- 5.43435 5.44734 5.45677 5.46246 5.48172 Alpha virt. eigenvalues -- 5.48416 5.50088 5.51275 5.52129 5.54926 Alpha virt. eigenvalues -- 5.56856 5.57182 5.57604 5.58660 5.60518 Alpha virt. eigenvalues -- 5.61975 5.62337 5.64784 5.66157 5.66798 Alpha virt. eigenvalues -- 5.67704 5.69339 5.70452 5.71131 5.73136 Alpha virt. eigenvalues -- 5.73907 5.74664 5.75474 5.77971 5.78028 Alpha virt. eigenvalues -- 5.79952 5.81148 5.82076 5.83269 5.84233 Alpha virt. eigenvalues -- 5.85302 5.86494 5.86784 5.87595 5.88041 Alpha virt. eigenvalues -- 5.88310 5.90104 5.90590 5.91216 5.92142 Alpha virt. eigenvalues -- 5.93132 5.94064 5.94807 5.95641 5.97009 Alpha virt. eigenvalues -- 5.97411 5.97759 5.99057 6.00789 6.01689 Alpha virt. eigenvalues -- 6.02201 6.03181 6.04003 6.04507 6.04804 Alpha virt. eigenvalues -- 6.06131 6.06974 6.07555 6.08399 6.09022 Alpha virt. eigenvalues -- 6.09792 6.10976 6.11379 6.11856 6.12409 Alpha virt. eigenvalues -- 6.13295 6.13741 6.13978 6.14763 6.15160 Alpha virt. eigenvalues -- 6.16957 6.17473 6.18058 6.18397 6.19472 Alpha virt. eigenvalues -- 6.20542 6.21427 6.23026 6.23678 6.24021 Alpha virt. eigenvalues -- 6.25537 6.26346 6.27069 6.28325 6.29844 Alpha virt. eigenvalues -- 6.30422 6.31410 6.31766 6.32605 6.34023 Alpha virt. eigenvalues -- 6.34536 6.35342 6.35619 6.36378 6.36664 Alpha virt. eigenvalues -- 6.36875 6.37550 6.38091 6.38924 6.40089 Alpha virt. eigenvalues -- 6.41302 6.42245 6.42980 6.43961 6.45281 Alpha virt. eigenvalues -- 6.45962 6.46202 6.46935 6.47737 6.48809 Alpha virt. eigenvalues -- 6.49004 6.49561 6.49662 6.50323 6.51074 Alpha virt. eigenvalues -- 6.51524 6.52400 6.53416 6.53869 6.54661 Alpha virt. eigenvalues -- 6.54962 6.56081 6.56703 6.57387 6.57498 Alpha virt. eigenvalues -- 6.58227 6.59378 6.60467 6.60608 6.61665 Alpha virt. eigenvalues -- 6.62684 6.63178 6.63441 6.63940 6.65092 Alpha virt. eigenvalues -- 6.66345 6.66821 6.68135 6.68427 6.69292 Alpha virt. eigenvalues -- 6.70037 6.71106 6.71781 6.72036 6.73137 Alpha virt. eigenvalues -- 6.73585 6.74741 6.75784 6.76498 6.77649 Alpha virt. eigenvalues -- 6.78131 6.79631 6.80222 6.82027 6.82734 Alpha virt. eigenvalues -- 6.83730 6.84258 6.84550 6.85209 6.87410 Alpha virt. eigenvalues -- 6.88099 6.89081 6.89866 6.90456 6.91201 Alpha virt. eigenvalues -- 6.92428 6.93020 6.94019 6.94252 6.96718 Alpha virt. eigenvalues -- 6.97010 6.98831 6.99328 7.00342 7.01586 Alpha virt. eigenvalues -- 7.02419 7.02857 7.04018 7.05493 7.05993 Alpha virt. eigenvalues -- 7.07007 7.08256 7.09006 7.09401 7.09959 Alpha virt. eigenvalues -- 7.10278 7.10949 7.11669 7.11860 7.12755 Alpha virt. eigenvalues -- 7.13007 7.14327 7.14795 7.15574 7.16847 Alpha virt. eigenvalues -- 7.17248 7.17667 7.18854 7.20079 7.20491 Alpha virt. eigenvalues -- 7.21302 7.21916 7.22517 7.25623 7.26231 Alpha virt. eigenvalues -- 7.27186 7.27303 7.28590 7.30706 7.31067 Alpha virt. eigenvalues -- 7.32275 7.33021 7.33704 7.34133 7.35731 Alpha virt. eigenvalues -- 7.36711 7.37425 7.38224 7.39362 7.41196 Alpha virt. eigenvalues -- 7.42753 7.43646 7.44877 7.45639 7.47319 Alpha virt. eigenvalues -- 7.47761 7.48614 7.49525 7.50176 7.51285 Alpha virt. eigenvalues -- 7.52875 7.54032 7.55123 7.55303 7.56499 Alpha virt. eigenvalues -- 7.57899 7.58158 7.59868 7.60556 7.62139 Alpha virt. eigenvalues -- 7.62565 7.62925 7.64891 7.65306 7.66310 Alpha virt. eigenvalues -- 7.68394 7.69243 7.70886 7.71335 7.72106 Alpha virt. eigenvalues -- 7.73855 7.74806 7.75882 7.76500 7.77191 Alpha virt. eigenvalues -- 7.77930 7.78455 7.78953 7.79523 7.81440 Alpha virt. eigenvalues -- 7.81533 7.81934 7.83014 7.83238 7.83526 Alpha virt. eigenvalues -- 7.84313 7.86480 7.87439 7.87570 7.88130 Alpha virt. eigenvalues -- 7.88868 7.89605 7.90397 7.91144 7.91775 Alpha virt. eigenvalues -- 7.92270 7.92931 7.93506 7.94996 7.96731 Alpha virt. eigenvalues -- 7.97588 7.97969 7.98795 7.99202 7.99730 Alpha virt. eigenvalues -- 8.00174 8.01339 8.01505 8.03157 8.03681 Alpha virt. eigenvalues -- 8.04034 8.05006 8.06175 8.06984 8.07266 Alpha virt. eigenvalues -- 8.08565 8.10353 8.11188 8.12216 8.12489 Alpha virt. eigenvalues -- 8.13592 8.14405 8.15321 8.15659 8.16931 Alpha virt. eigenvalues -- 8.17037 8.18569 8.19454 8.19482 8.20991 Alpha virt. eigenvalues -- 8.21620 8.22289 8.22846 8.24698 8.25706 Alpha virt. eigenvalues -- 8.27404 8.28770 8.29866 8.30074 8.30531 Alpha virt. eigenvalues -- 8.30890 8.32015 8.32915 8.33176 8.33905 Alpha virt. eigenvalues -- 8.35283 8.35908 8.37554 8.38222 8.38593 Alpha virt. eigenvalues -- 8.39474 8.40655 8.41246 8.41536 8.43698 Alpha virt. eigenvalues -- 8.44554 8.46655 8.47833 8.48097 8.49256 Alpha virt. eigenvalues -- 8.50690 8.51747 8.52308 8.53449 8.55349 Alpha virt. eigenvalues -- 8.56011 8.56613 8.58784 8.59610 8.60051 Alpha virt. eigenvalues -- 8.60876 8.61094 8.61986 8.63953 8.64105 Alpha virt. eigenvalues -- 8.64682 8.65097 8.65752 8.66186 8.67338 Alpha virt. eigenvalues -- 8.67643 8.67976 8.69248 8.69498 8.70564 Alpha virt. eigenvalues -- 8.71520 8.71857 8.72881 8.73419 8.73661 Alpha virt. eigenvalues -- 8.74749 8.75214 8.75854 8.76789 8.77705 Alpha virt. eigenvalues -- 8.78091 8.79107 8.80108 8.81270 8.81409 Alpha virt. eigenvalues -- 8.82630 8.84220 8.84984 8.86918 8.87203 Alpha virt. eigenvalues -- 8.88008 8.89565 8.90820 8.91562 8.93129 Alpha virt. eigenvalues -- 8.93894 8.95331 8.95586 8.97814 8.98436 Alpha virt. eigenvalues -- 9.01110 9.02133 9.02251 9.04074 9.04831 Alpha virt. eigenvalues -- 9.06052 9.06839 9.08004 9.09163 9.11349 Alpha virt. eigenvalues -- 9.12490 9.12688 9.14866 9.15398 9.17343 Alpha virt. eigenvalues -- 9.17872 9.18435 9.20875 9.23015 9.23235 Alpha virt. eigenvalues -- 9.23813 9.24024 9.24974 9.26434 9.27702 Alpha virt. eigenvalues -- 9.27757 9.28857 9.31278 9.32837 9.33930 Alpha virt. eigenvalues -- 9.35417 9.36977 9.38833 9.40606 9.41247 Alpha virt. eigenvalues -- 9.41952 9.43439 9.43940 9.46027 9.49300 Alpha virt. eigenvalues -- 9.50525 9.55875 9.60030 9.64633 9.66078 Alpha virt. eigenvalues -- 9.70380 9.74450 9.75483 9.79208 9.80749 Alpha virt. eigenvalues -- 9.82189 9.83717 9.85245 9.86834 9.87969 Alpha virt. eigenvalues -- 9.88379 9.88692 9.89305 9.91336 9.92753 Alpha virt. eigenvalues -- 9.94184 9.95748 9.97061 9.99277 10.01819 Alpha virt. eigenvalues -- 10.02380 10.03531 10.05131 10.06169 10.08315 Alpha virt. eigenvalues -- 10.09169 10.10613 10.12209 10.12667 10.14789 Alpha virt. eigenvalues -- 10.15749 10.17543 10.18979 10.19732 10.20749 Alpha virt. eigenvalues -- 10.22226 10.23297 10.25370 10.26042 10.26720 Alpha virt. eigenvalues -- 10.27584 10.28219 10.29096 10.32143 10.32841 Alpha virt. eigenvalues -- 10.34920 10.35857 10.36742 10.37899 10.39545 Alpha virt. eigenvalues -- 10.41303 10.42686 10.44030 10.52310 10.55282 Alpha virt. eigenvalues -- 10.65275 10.65645 10.68945 10.73178 10.74611 Alpha virt. eigenvalues -- 10.82305 10.97213 11.28525 11.44631 11.49665 Alpha virt. eigenvalues -- 11.73602 11.79501 11.98953 12.06326 12.31966 Alpha virt. eigenvalues -- 12.36451 12.57858 12.64624 12.67343 12.68512 Alpha virt. eigenvalues -- 12.69619 12.72454 12.74484 13.01322 13.09932 Alpha virt. eigenvalues -- 13.15595 13.19755 13.20271 13.22344 13.24507 Alpha virt. eigenvalues -- 13.26125 13.26364 13.27717 13.31417 13.32107 Alpha virt. eigenvalues -- 13.86566 14.07607 14.39947 16.68623 28.96248 Alpha virt. eigenvalues -- 29.03003 29.09308 29.09729 29.12195 29.13263 Alpha virt. eigenvalues -- 29.18135 29.18878 29.20570 29.21686 29.38071 Alpha virt. eigenvalues -- 48.38366 148.04475 148.09822 148.16805 148.18492 Alpha virt. eigenvalues -- 148.19530 148.24482 148.30253 148.30381 148.31553 Alpha virt. eigenvalues -- 148.32035 148.54472 253.42036 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.668630 0.428384 0.368267 0.118851 -0.097936 0.000088 2 H 0.428384 0.797817 -0.079407 -0.116605 -0.040528 0.030371 3 H 0.368267 -0.079407 0.745736 -0.041926 0.016983 -0.016044 4 C 0.118851 -0.116605 -0.041926 6.088747 0.405508 0.049215 5 H -0.097936 -0.040528 0.016983 0.405508 0.938683 -0.082912 6 C 0.000088 0.030371 -0.016044 0.049215 -0.082912 5.511903 7 C 0.047484 0.013041 -0.009519 -0.075825 -0.117886 0.047369 8 H 0.014898 0.009009 -0.007870 -0.111276 -0.032338 0.323431 9 C 0.010607 -0.002859 0.011604 -0.139759 0.010043 0.344778 10 C 0.004377 -0.000805 -0.001293 -0.031753 -0.002365 0.309387 11 H 0.011124 0.018636 -0.001611 -0.118997 -0.017682 0.033061 12 C -0.004551 0.006049 -0.005174 -0.067677 0.012571 0.000327 13 C -0.002151 0.002212 -0.001751 -0.022794 -0.006827 -0.005511 14 H -0.000330 -0.000109 0.001302 0.011710 -0.000732 -0.047146 15 H -0.004980 0.000712 -0.003605 0.009564 -0.000623 -0.040194 16 C -0.000160 0.000115 -0.002495 -0.002000 -0.004334 -0.081069 17 H 0.000860 0.000185 -0.000098 -0.006006 0.003866 -0.049881 18 H -0.001423 0.000043 -0.000063 0.015154 0.001897 -0.042325 19 C -0.000508 -0.001527 0.001766 0.007615 -0.005819 -0.110689 20 H -0.005072 0.000307 -0.000962 0.005593 -0.000454 -0.005632 21 H 0.000773 0.000512 -0.000834 0.009644 -0.001397 -0.000473 22 H 0.000037 0.000396 -0.000155 -0.005924 0.007286 -0.000372 23 H -0.000258 -0.000153 0.000065 0.010879 -0.000177 -0.002611 24 H 0.000358 0.000000 0.000269 -0.005151 0.000157 0.013656 25 C -0.001239 -0.000090 0.000225 0.015032 0.000744 -0.008665 26 H -0.000010 -0.000078 0.000054 0.000532 0.001098 0.005887 27 H -0.000177 -0.000047 0.000044 0.002437 0.000227 -0.004512 28 H 0.000103 0.000013 -0.000027 -0.001440 -0.000129 -0.002176 29 O 0.376999 -0.073178 -0.038284 -0.142131 -0.032580 -0.018253 30 H -0.045390 -0.016302 0.016967 -0.012188 0.006890 -0.000836 7 8 9 10 11 12 1 C 0.047484 0.014898 0.010607 0.004377 0.011124 -0.004551 2 H 0.013041 0.009009 -0.002859 -0.000805 0.018636 0.006049 3 H -0.009519 -0.007870 0.011604 -0.001293 -0.001611 -0.005174 4 C -0.075825 -0.111276 -0.139759 -0.031753 -0.118997 -0.067677 5 H -0.117886 -0.032338 0.010043 -0.002365 -0.017682 0.012571 6 C 0.047369 0.323431 0.344778 0.309387 0.033061 0.000327 7 C 5.551411 0.038832 0.020936 -0.026316 0.352576 0.351183 8 H 0.038832 0.761840 -0.021266 -0.040184 0.001641 0.000755 9 C 0.020936 -0.021266 4.839011 -0.064855 0.000879 -0.053590 10 C -0.026316 -0.040184 -0.064855 4.833847 -0.006759 0.001995 11 H 0.352576 0.001641 0.000879 -0.006759 0.791743 -0.037616 12 C 0.351183 0.000755 -0.053590 0.001995 -0.037616 4.820747 13 C 0.305953 -0.005056 -0.005572 -0.043945 -0.050579 -0.058689 14 H 0.000052 -0.005165 0.382195 -0.007367 0.000476 0.011277 15 H -0.007570 -0.004503 0.377302 0.011570 -0.000912 -0.006355 16 C -0.078573 0.012105 0.357309 -0.006365 0.011651 0.352017 17 H 0.001116 0.000734 0.012072 0.383663 0.000116 0.000034 18 H -0.004252 -0.007696 -0.006379 0.388154 0.000219 0.000436 19 C -0.094625 0.009613 -0.000553 0.352279 0.010557 -0.003714 20 H -0.041322 -0.000902 -0.011126 0.000505 -0.004916 0.384822 21 H -0.047975 0.000515 0.012355 0.000122 -0.004027 0.382123 22 H -0.052293 -0.000128 0.000004 -0.009080 -0.002129 0.012094 23 H -0.041043 0.000290 0.000531 0.011897 -0.003501 -0.007124 24 H 0.014225 -0.000418 -0.041696 -0.002322 -0.000562 -0.043092 25 C -0.007871 -0.004773 -0.060908 -0.060540 -0.002268 -0.061272 26 H 0.006388 -0.001995 -0.002467 -0.035300 -0.001732 -0.001950 27 H -0.006352 0.000060 0.012684 0.012051 -0.000769 -0.006063 28 H -0.000135 -0.000079 -0.007594 -0.007047 0.000394 0.011831 29 O 0.023478 0.050688 0.007924 -0.000399 0.001393 -0.001189 30 H 0.000064 -0.001005 0.001513 -0.001387 0.000307 -0.000424 13 14 15 16 17 18 1 C -0.002151 -0.000330 -0.004980 -0.000160 0.000860 -0.001423 2 H 0.002212 -0.000109 0.000712 0.000115 0.000185 0.000043 3 H -0.001751 0.001302 -0.003605 -0.002495 -0.000098 -0.000063 4 C -0.022794 0.011710 0.009564 -0.002000 -0.006006 0.015154 5 H -0.006827 -0.000732 -0.000623 -0.004334 0.003866 0.001897 6 C -0.005511 -0.047146 -0.040194 -0.081069 -0.049881 -0.042325 7 C 0.305953 0.000052 -0.007570 -0.078573 0.001116 -0.004252 8 H -0.005056 -0.005165 -0.004503 0.012105 0.000734 -0.007696 9 C -0.005572 0.382195 0.377302 0.357309 0.012072 -0.006379 10 C -0.043945 -0.007367 0.011570 -0.006365 0.383663 0.388154 11 H -0.050579 0.000476 -0.000912 0.011651 0.000116 0.000219 12 C -0.058689 0.011277 -0.006355 0.352017 0.000034 0.000436 13 C 4.825124 -0.000601 0.000865 -0.007797 -0.011701 0.013876 14 H -0.000601 0.708386 -0.039337 -0.049334 -0.000035 0.006056 15 H 0.000865 -0.039337 0.706055 -0.046330 -0.000917 0.000123 16 C -0.007797 -0.049334 -0.046330 5.297640 -0.000858 -0.005637 17 H -0.011701 -0.000035 -0.000917 -0.000858 0.699910 -0.034144 18 H 0.013876 0.006056 0.000123 -0.005637 -0.034144 0.695308 19 C 0.358850 -0.003578 -0.000342 -0.082738 -0.042279 -0.053954 20 H 0.011906 -0.000646 0.006443 -0.044788 -0.000025 0.000029 21 H -0.004804 -0.000967 -0.000202 -0.049515 0.000008 -0.000049 22 H 0.387450 -0.000048 0.000023 -0.001387 0.007368 -0.000541 23 H 0.386206 0.000024 -0.000034 -0.003334 -0.000551 -0.000879 24 H -0.002700 -0.002170 -0.003495 0.342831 0.000347 -0.000612 25 C -0.057855 -0.010288 0.012886 0.354528 0.012114 -0.007159 26 H -0.037754 -0.000641 0.000335 0.009750 -0.005590 -0.001967 27 H -0.007091 -0.000276 -0.000809 -0.047940 -0.000899 -0.000165 28 H 0.011322 0.007760 -0.000358 -0.045308 -0.000281 0.007123 29 O -0.001491 0.000204 0.000009 0.000264 0.000669 -0.000354 30 H -0.000209 0.000146 -0.000536 0.000034 0.000042 -0.000038 19 20 21 22 23 24 1 C -0.000508 -0.005072 0.000773 0.000037 -0.000258 0.000358 2 H -0.001527 0.000307 0.000512 0.000396 -0.000153 0.000000 3 H 0.001766 -0.000962 -0.000834 -0.000155 0.000065 0.000269 4 C 0.007615 0.005593 0.009644 -0.005924 0.010879 -0.005151 5 H -0.005819 -0.000454 -0.001397 0.007286 -0.000177 0.000157 6 C -0.110689 -0.005632 -0.000473 -0.000372 -0.002611 0.013656 7 C -0.094625 -0.041322 -0.047975 -0.052293 -0.041043 0.014225 8 H 0.009613 -0.000902 0.000515 -0.000128 0.000290 -0.000418 9 C -0.000553 -0.011126 0.012355 0.000004 0.000531 -0.041696 10 C 0.352279 0.000505 0.000122 -0.009080 0.011897 -0.002322 11 H 0.010557 -0.004916 -0.004027 -0.002129 -0.003501 -0.000562 12 C -0.003714 0.384822 0.382123 0.012094 -0.007124 -0.043092 13 C 0.358850 0.011906 -0.004804 0.387450 0.386206 -0.002700 14 H -0.003578 -0.000646 -0.000967 -0.000048 0.000024 -0.002170 15 H -0.000342 0.006443 -0.000202 0.000023 -0.000034 -0.003495 16 C -0.082738 -0.044788 -0.049515 -0.001387 -0.003334 0.342831 17 H -0.042279 -0.000025 0.000008 0.007368 -0.000551 0.000347 18 H -0.053954 0.000029 -0.000049 -0.000541 -0.000879 -0.000612 19 C 5.340678 -0.000066 -0.005351 -0.044954 -0.049474 0.010432 20 H -0.000066 0.700335 -0.035575 -0.000849 -0.000126 -0.003782 21 H -0.005351 -0.035575 0.702083 -0.000088 0.006745 -0.002372 22 H -0.044954 -0.000849 -0.000088 0.700572 -0.034999 0.000324 23 H -0.049474 -0.000126 0.006745 -0.034999 0.694348 -0.000426 24 H 0.010432 -0.003782 -0.002372 0.000324 -0.000426 0.757116 25 C 0.362516 0.012520 -0.009661 0.012243 -0.009075 -0.044336 26 H 0.329768 0.000357 -0.000684 -0.004653 -0.002513 -0.001142 27 H -0.046453 -0.000260 0.007550 -0.000442 0.007613 -0.002989 28 H -0.047428 -0.000808 -0.000350 -0.000815 -0.000346 -0.002899 29 O -0.000299 -0.000299 -0.000017 -0.000135 0.000041 0.000056 30 H 0.000246 -0.000119 -0.000010 -0.000053 0.000005 0.000006 25 26 27 28 29 30 1 C -0.001239 -0.000010 -0.000177 0.000103 0.376999 -0.045390 2 H -0.000090 -0.000078 -0.000047 0.000013 -0.073178 -0.016302 3 H 0.000225 0.000054 0.000044 -0.000027 -0.038284 0.016967 4 C 0.015032 0.000532 0.002437 -0.001440 -0.142131 -0.012188 5 H 0.000744 0.001098 0.000227 -0.000129 -0.032580 0.006890 6 C -0.008665 0.005887 -0.004512 -0.002176 -0.018253 -0.000836 7 C -0.007871 0.006388 -0.006352 -0.000135 0.023478 0.000064 8 H -0.004773 -0.001995 0.000060 -0.000079 0.050688 -0.001005 9 C -0.060908 -0.002467 0.012684 -0.007594 0.007924 0.001513 10 C -0.060540 -0.035300 0.012051 -0.007047 -0.000399 -0.001387 11 H -0.002268 -0.001732 -0.000769 0.000394 0.001393 0.000307 12 C -0.061272 -0.001950 -0.006063 0.011831 -0.001189 -0.000424 13 C -0.057855 -0.037754 -0.007091 0.011322 -0.001491 -0.000209 14 H -0.010288 -0.000641 -0.000276 0.007760 0.000204 0.000146 15 H 0.012886 0.000335 -0.000809 -0.000358 0.000009 -0.000536 16 C 0.354528 0.009750 -0.047940 -0.045308 0.000264 0.000034 17 H 0.012114 -0.005590 -0.000899 -0.000281 0.000669 0.000042 18 H -0.007159 -0.001967 -0.000165 0.007123 -0.000354 -0.000038 19 C 0.362516 0.329768 -0.046453 -0.047428 -0.000299 0.000246 20 H 0.012520 0.000357 -0.000260 -0.000808 -0.000299 -0.000119 21 H -0.009661 -0.000684 0.007550 -0.000350 -0.000017 -0.000010 22 H 0.012243 -0.004653 -0.000442 -0.000815 -0.000135 -0.000053 23 H -0.009075 -0.002513 0.007613 -0.000346 0.000041 0.000005 24 H -0.044336 -0.001142 -0.002989 -0.002899 0.000056 0.000006 25 C 4.809385 -0.043723 0.385063 0.384699 -0.000163 -0.000001 26 H -0.043723 0.774728 -0.002017 -0.003802 -0.000032 -0.000000 27 H 0.385063 -0.002017 0.698587 -0.033880 -0.000002 0.000001 28 H 0.384699 -0.003802 -0.033880 0.696678 0.000009 0.000001 29 O -0.000163 -0.000032 -0.000002 0.000009 8.026364 0.303602 30 H -0.000001 -0.000000 0.000001 0.000001 0.303602 0.521695 Mulliken charges: 1 1 C 0.112346 2 H 0.023888 3 H 0.047836 4 C 0.150971 5 H 0.038766 6 C -0.150171 7 C -0.162555 8 H 0.020244 9 C 0.016876 10 C 0.038234 11 H 0.019288 12 C 0.010219 13 C 0.031115 14 H 0.039180 15 H 0.035214 16 C -0.178281 17 H 0.030165 18 H 0.039219 19 C -0.189968 20 H 0.034912 21 H 0.041921 22 H 0.031246 23 H 0.037979 24 H 0.020387 25 C 0.027930 26 H 0.019152 27 H 0.034828 28 H 0.034969 29 O -0.482893 30 H 0.226982 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.184070 4 C 0.189737 6 C -0.129927 7 C -0.143267 9 C 0.091270 10 C 0.107618 12 C 0.087052 13 C 0.100341 16 C -0.157894 19 C -0.170815 25 C 0.097727 29 O -0.255911 APT charges: 1 1 C 0.548440 2 H -0.087484 3 H -0.017568 4 C 0.036272 5 H -0.088016 6 C 0.075868 7 C 0.104345 8 H -0.049466 9 C 0.095689 10 C 0.113220 11 H -0.077091 12 C 0.095098 13 C 0.108591 14 H -0.058223 15 H -0.050731 16 C 0.109113 17 H -0.061273 18 H -0.064820 19 C 0.101819 20 H -0.053390 21 H -0.059202 22 H -0.060303 23 H -0.064379 24 H -0.077810 25 C 0.109651 26 H -0.077881 27 H -0.062124 28 H -0.060748 29 O -0.699132 30 H 0.271534 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.443389 4 C -0.051744 6 C 0.026402 7 C 0.027253 9 C -0.013264 10 C -0.012873 12 C -0.017494 13 C -0.016091 16 C 0.031303 19 C 0.023938 25 C -0.013220 29 O -0.427598 Electronic spatial extent (au): = 1825.5640 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1526 Y= -0.2716 Z= -1.4789 Tot= 1.8946 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.0407 YY= -75.1076 ZZ= -74.6416 XY= -0.1644 XZ= -5.7986 YZ= -1.4493 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7774 YY= 2.1557 ZZ= 2.6217 XY= -0.1644 XZ= -5.7986 YZ= -1.4493 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.4885 YYY= 1.9938 ZZZ= -0.6153 XYY= 7.1771 XXY= 1.4855 XXZ= -21.5057 XZZ= 9.2003 YZZ= 1.3123 YYZ= -0.8390 XYZ= -6.1013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1465.0456 YYYY= -585.0119 ZZZZ= -558.7959 XXXY= 20.2305 XXXZ= -75.8908 YYYX= 9.6948 YYYZ= 2.4151 ZZZX= -7.5618 ZZZY= -5.4125 XXYY= -305.0332 XXZZ= -303.9517 YYZZ= -185.1835 XXYZ= -17.3355 YYXZ= -5.5972 ZZXY= 1.3907 N-N= 8.022944025114D+02 E-N=-2.779194123698D+03 KE= 5.029205473045D+02 Exact polarizability: 151.866 0.349 142.244 -0.798 0.238 139.903 Approx polarizability: 177.573 1.750 177.979 -0.921 -0.345 176.991 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 73920 NPrTT= 170229 LenC2= 69477 LenP2D= 128405. LDataN: DoStor=T MaxTD1=10 Len= 848 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -11.7361 -5.9385 0.0003 0.0007 0.0008 3.3443 Low frequencies --- 82.5852 147.5997 205.9014 Diagonal vibrational polarizability: 47.2957635 28.5222384 6.9484128 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), Dipole strengths (10**-40 esu**2-cm**2), Rotational strengths (10**-44 esu**2-cm**2), E-M angle = Angle between electric and magnetic dipole transition moments (deg), and normal coordinates: 1 2 3 A A A Frequencies -- 82.5843 147.5991 205.9011 Red. masses -- 3.7029 3.3017 3.1338 Frc consts -- 0.0149 0.0424 0.0783 IR Inten -- 3.1429 0.3570 9.0436 Dip. str. -- 151.8236 9.6482 175.2227 Rot. str. -- 3.7812 0.9857 10.2312 E-M angle -- 68.6607 79.3500 78.9204 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.11 0.09 0.02 -0.10 -0.05 0.02 0.21 2 1 0.13 0.18 -0.28 0.20 0.17 -0.21 0.04 -0.19 0.48 3 1 -0.11 -0.32 -0.25 0.20 -0.12 -0.15 -0.11 0.31 0.34 4 6 -0.01 -0.01 -0.10 -0.01 -0.10 0.01 -0.00 -0.08 -0.03 5 1 -0.03 -0.02 -0.12 -0.10 -0.08 -0.00 0.11 -0.14 -0.03 6 6 0.03 0.01 -0.10 0.05 -0.10 0.05 0.04 -0.03 -0.07 7 6 -0.03 -0.01 -0.05 -0.03 -0.09 0.06 -0.04 -0.03 -0.07 8 1 0.04 0.02 -0.15 0.09 -0.16 0.07 0.08 -0.07 -0.10 9 6 0.11 0.03 -0.06 -0.01 -0.09 0.03 0.09 -0.04 -0.06 10 6 -0.01 -0.01 -0.05 0.12 -0.02 0.02 0.05 0.00 -0.02 11 1 -0.07 -0.02 -0.06 -0.05 -0.13 0.08 -0.08 -0.02 -0.11 12 6 0.03 0.01 -0.01 -0.12 -0.04 0.05 -0.04 -0.05 -0.09 13 6 -0.07 -0.02 0.01 0.03 -0.03 0.01 -0.05 0.04 -0.01 14 1 0.14 0.04 -0.04 0.07 -0.07 0.06 0.10 -0.05 -0.04 15 1 0.15 0.04 -0.11 -0.04 -0.19 0.00 0.11 -0.03 -0.08 16 6 0.09 0.02 0.01 -0.10 0.01 0.01 0.07 -0.04 -0.02 17 1 -0.06 -0.03 -0.09 0.19 -0.03 0.05 0.03 -0.03 -0.05 18 1 0.03 0.01 -0.05 0.13 -0.01 0.01 0.11 0.03 -0.02 19 6 -0.03 -0.01 0.03 0.08 0.04 -0.03 0.00 0.03 0.04 20 1 0.04 -0.01 -0.05 -0.16 -0.06 0.10 -0.05 -0.13 -0.14 21 1 -0.00 0.02 0.03 -0.14 -0.01 0.03 -0.11 0.02 -0.08 22 1 -0.13 -0.03 -0.02 0.08 -0.09 0.00 -0.06 0.07 -0.00 23 1 -0.08 -0.03 0.06 -0.03 0.02 0.02 -0.07 0.07 -0.02 24 1 0.14 0.03 0.04 -0.17 0.05 -0.00 0.11 -0.04 -0.01 25 6 0.05 0.01 0.07 -0.02 0.10 -0.04 0.06 0.03 0.07 26 1 -0.06 -0.03 0.07 0.13 0.09 -0.07 -0.02 0.05 0.09 27 1 0.03 0.01 0.14 -0.07 0.17 -0.05 0.00 0.08 0.10 28 1 0.09 0.03 0.09 0.03 0.15 -0.06 0.14 0.04 0.11 29 8 -0.12 -0.01 0.31 -0.09 0.20 -0.03 -0.13 0.14 -0.00 30 1 -0.04 0.25 0.46 -0.28 0.40 0.03 0.02 -0.22 -0.17 4 5 6 A A A Frequencies -- 269.9067 306.8009 330.2706 Red. masses -- 1.2084 2.7138 2.1277 Frc consts -- 0.0519 0.1505 0.1367 IR Inten -- 120.0153 24.4914 0.6722 Dip. str. -- 1773.9052 318.4665 8.1201 Rot. str. -- 6.8871 -5.1346 -5.7456 E-M angle -- 89.1998 93.2665 148.1339 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 -0.04 0.10 0.05 0.05 -0.05 0.00 -0.01 2 1 0.07 0.07 -0.05 0.07 0.02 0.07 -0.07 0.01 -0.03 3 1 0.02 -0.00 -0.06 0.10 0.08 0.06 -0.05 -0.01 -0.02 4 6 0.01 0.01 -0.02 0.07 0.03 0.02 -0.03 0.05 0.02 5 1 -0.03 0.02 -0.02 0.07 0.03 0.02 -0.02 0.12 0.06 6 6 -0.00 -0.01 -0.00 -0.03 0.00 -0.02 -0.01 -0.00 0.08 7 6 -0.00 -0.01 0.01 0.03 0.03 -0.01 0.01 0.03 -0.03 8 1 -0.01 -0.02 0.00 -0.10 0.06 0.02 0.00 -0.04 0.14 9 6 -0.00 -0.03 -0.01 -0.00 -0.07 -0.04 -0.10 -0.02 0.05 10 6 -0.01 -0.01 0.00 -0.04 -0.05 -0.09 0.11 0.01 -0.08 11 1 -0.01 -0.02 0.01 0.03 0.05 -0.03 0.04 0.09 -0.08 12 6 -0.03 -0.00 0.00 -0.09 -0.01 -0.09 0.13 -0.02 -0.03 13 6 -0.02 -0.02 0.02 -0.06 -0.04 0.04 -0.10 -0.07 0.05 14 1 0.03 -0.03 0.01 0.05 -0.11 0.04 -0.22 -0.03 -0.02 15 1 -0.01 -0.06 -0.03 0.03 -0.12 -0.12 -0.11 0.07 0.14 16 6 -0.03 0.00 -0.00 -0.05 -0.03 -0.03 0.00 -0.07 -0.04 17 1 -0.01 -0.01 0.01 -0.01 -0.17 -0.15 0.25 -0.19 -0.14 18 1 -0.00 -0.01 0.01 0.00 0.05 -0.18 0.13 0.17 -0.27 19 6 -0.01 -0.00 0.00 -0.08 -0.03 0.02 0.04 0.05 0.00 20 1 -0.05 -0.01 0.02 -0.18 -0.13 -0.06 0.21 0.12 -0.01 21 1 -0.03 0.01 -0.02 -0.15 0.09 -0.21 0.25 -0.15 0.01 22 1 -0.04 -0.04 -0.00 -0.19 -0.05 -0.01 -0.27 -0.23 -0.09 23 1 -0.02 -0.03 0.05 -0.01 -0.13 0.13 -0.15 -0.12 0.32 24 1 -0.04 0.00 -0.00 -0.01 -0.06 -0.03 -0.03 -0.13 -0.08 25 6 -0.03 0.02 0.01 -0.05 0.10 0.10 0.04 0.05 0.01 26 1 -0.00 0.00 -0.01 -0.08 -0.05 0.01 0.05 0.07 0.02 27 1 -0.05 0.04 0.02 -0.21 0.22 0.24 -0.05 0.16 -0.01 28 1 0.00 0.04 0.01 0.17 0.21 0.13 0.16 0.06 0.08 29 8 0.03 0.04 0.04 0.19 -0.02 0.02 -0.05 -0.01 -0.01 30 1 0.75 -0.60 -0.15 -0.21 0.39 0.15 0.02 -0.07 -0.03 7 8 9 A A A Frequencies -- 345.9033 380.7530 417.8287 Red. masses -- 2.6569 2.0022 4.3913 Frc consts -- 0.1873 0.1710 0.4517 IR Inten -- 0.0393 5.1916 0.7796 Dip. str. -- 0.4528 54.3958 7.4434 Rot. str. -- 0.5459 1.7462 -1.6301 E-M angle -- 48.6956 86.4596 114.5105 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.04 0.01 -0.01 0.03 0.03 0.04 -0.08 0.02 2 1 0.20 -0.03 0.04 -0.01 -0.07 0.15 0.12 -0.10 0.08 3 1 0.13 -0.02 0.02 -0.10 0.15 0.07 0.04 -0.03 0.05 4 6 0.07 -0.10 -0.04 0.01 0.01 -0.08 0.07 -0.02 -0.01 5 1 0.09 -0.11 -0.04 -0.00 -0.02 -0.10 0.17 0.13 0.10 6 6 0.06 -0.06 -0.07 0.02 -0.01 -0.04 0.06 -0.12 0.09 7 6 -0.04 -0.00 -0.02 0.00 -0.02 0.01 0.01 0.11 -0.14 8 1 0.07 -0.09 -0.05 0.03 -0.03 -0.02 0.00 -0.04 0.01 9 6 -0.12 0.08 -0.06 0.06 -0.08 -0.07 0.05 0.01 0.15 10 6 0.06 -0.00 -0.01 -0.03 0.05 0.11 0.01 -0.22 0.06 11 1 -0.17 -0.02 -0.09 -0.03 -0.03 0.00 -0.01 0.03 -0.06 12 6 0.04 0.01 0.02 0.08 0.01 0.06 0.07 0.25 -0.04 13 6 -0.07 0.10 0.06 -0.07 -0.07 0.06 -0.08 -0.04 -0.14 14 1 -0.24 0.19 -0.27 0.21 -0.09 0.05 0.17 0.10 0.13 15 1 -0.20 0.19 0.15 0.05 -0.24 -0.18 -0.03 -0.13 0.15 16 6 -0.05 -0.01 -0.01 -0.05 0.02 -0.06 -0.03 0.15 0.04 17 1 -0.02 -0.09 -0.09 -0.10 0.27 0.20 0.04 -0.17 0.11 18 1 0.22 0.08 0.01 -0.07 -0.12 0.29 -0.03 -0.25 0.07 19 6 -0.06 0.07 0.10 0.00 0.06 -0.03 -0.07 -0.11 -0.05 20 1 0.12 0.14 0.03 0.15 0.21 0.15 0.15 0.38 -0.05 21 1 0.13 -0.10 0.09 0.23 -0.15 0.11 0.15 0.13 0.06 22 1 -0.08 0.14 0.08 -0.17 -0.24 -0.06 -0.22 0.02 -0.16 23 1 -0.08 0.12 0.03 -0.13 -0.09 0.28 0.01 -0.15 -0.08 24 1 0.01 -0.01 0.01 -0.08 0.06 -0.05 -0.02 0.01 -0.04 25 6 -0.10 -0.10 -0.00 -0.05 0.04 -0.08 -0.08 0.04 0.01 26 1 -0.04 0.12 0.13 0.04 0.08 -0.08 -0.01 0.02 -0.02 27 1 0.03 -0.18 -0.18 -0.02 0.03 -0.13 -0.06 -0.03 0.17 28 1 -0.27 -0.26 0.06 -0.08 -0.00 -0.06 -0.08 0.14 -0.11 29 8 0.07 0.04 0.02 0.04 -0.02 0.02 -0.06 0.03 -0.01 30 1 0.00 0.09 0.03 -0.09 0.13 0.07 -0.06 -0.04 -0.05 10 11 12 A A A Frequencies -- 447.6347 452.8165 484.0485 Red. masses -- 1.9634 1.7527 3.7959 Frc consts -- 0.2318 0.2117 0.5240 IR Inten -- 1.0758 0.0122 1.9915 Dip. str. -- 9.5873 0.1074 16.4134 Rot. str. -- -0.7956 -0.0007 -2.9355 E-M angle -- 102.4614 90.2196 108.3129 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.01 0.01 -0.01 -0.01 0.06 0.06 0.03 2 1 0.02 -0.03 -0.02 0.04 -0.01 0.00 0.08 0.07 0.04 3 1 0.01 -0.06 -0.02 -0.01 0.00 -0.01 0.11 0.07 0.04 4 6 0.02 -0.04 -0.02 0.01 -0.02 -0.03 -0.10 -0.08 0.02 5 1 0.04 -0.05 -0.02 -0.00 -0.01 -0.02 -0.15 -0.05 0.03 6 6 -0.05 -0.04 -0.05 0.02 -0.01 -0.01 -0.10 -0.06 0.03 7 6 0.05 -0.02 0.01 0.04 -0.05 -0.05 -0.18 -0.10 -0.06 8 1 -0.07 -0.03 -0.02 0.05 -0.03 -0.03 -0.06 -0.07 -0.04 9 6 -0.06 -0.04 -0.04 -0.08 0.11 0.00 -0.00 0.01 0.11 10 6 -0.07 0.01 -0.01 -0.03 0.02 0.12 -0.06 0.02 -0.01 11 1 0.02 -0.03 -0.01 0.06 -0.04 -0.05 -0.21 -0.10 -0.07 12 6 0.11 -0.00 0.04 -0.03 -0.02 -0.08 0.04 -0.06 0.06 13 6 0.11 0.07 0.01 0.01 -0.08 0.01 -0.11 0.05 -0.17 14 1 -0.05 -0.03 -0.05 -0.32 0.18 -0.23 -0.09 0.01 0.06 15 1 -0.05 -0.02 -0.04 -0.15 0.30 0.26 0.04 0.13 0.14 16 6 -0.05 -0.04 -0.02 0.03 0.00 -0.03 0.09 -0.02 0.05 17 1 -0.10 0.04 -0.00 -0.14 0.28 0.23 0.04 0.12 0.09 18 1 -0.04 -0.02 0.05 -0.11 -0.20 0.33 -0.12 -0.05 0.03 19 6 -0.04 -0.01 0.01 0.05 -0.03 0.00 -0.02 0.05 -0.12 20 1 0.21 0.23 0.12 -0.11 -0.15 -0.08 0.23 0.12 -0.06 21 1 0.29 -0.19 0.09 -0.13 0.09 -0.12 0.08 -0.20 0.33 22 1 0.25 0.23 0.14 -0.10 -0.14 -0.06 0.06 0.06 -0.10 23 1 0.16 0.11 -0.25 -0.03 -0.09 0.14 -0.19 0.17 -0.29 24 1 -0.04 -0.05 -0.03 0.05 -0.02 -0.04 -0.05 -0.00 0.01 25 6 -0.02 0.11 0.08 0.03 0.05 0.03 0.15 0.05 -0.04 26 1 -0.04 -0.07 -0.04 0.06 -0.03 -0.02 -0.10 0.06 0.02 27 1 -0.25 0.30 0.25 -0.08 0.14 0.12 0.08 0.09 0.07 28 1 0.27 0.27 0.12 0.17 0.14 0.04 0.25 0.11 -0.04 29 8 -0.05 -0.01 -0.01 0.00 0.00 -0.00 0.17 0.01 0.04 30 1 -0.02 -0.06 -0.03 -0.01 0.02 0.01 0.11 0.13 0.09 13 14 15 A A A Frequencies -- 514.0961 637.5152 656.4997 Red. masses -- 3.0504 3.6112 3.6367 Frc consts -- 0.4750 0.8647 0.9235 IR Inten -- 9.4965 0.4826 0.5447 Dip. str. -- 73.6928 3.0201 3.3103 Rot. str. -- -4.3473 -0.6763 -0.8416 E-M angle -- 96.1387 117.9546 123.0725 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.17 0.06 0.07 -0.08 -0.04 0.03 -0.05 0.01 2 1 0.12 0.05 -0.20 0.21 -0.18 0.14 0.02 -0.03 -0.02 3 1 0.40 -0.40 -0.00 -0.07 0.03 -0.00 0.04 -0.07 0.01 4 6 0.04 -0.09 0.20 0.08 -0.03 -0.14 0.09 0.11 0.02 5 1 0.18 -0.12 0.21 0.11 0.03 -0.10 0.15 0.00 -0.02 6 6 -0.04 0.08 0.02 -0.15 -0.08 -0.06 0.12 0.06 -0.04 7 6 0.01 0.02 0.03 0.07 0.07 -0.02 -0.11 0.21 0.13 8 1 -0.08 0.14 -0.04 -0.17 -0.11 0.06 -0.00 0.12 0.15 9 6 0.05 0.03 -0.01 -0.08 -0.09 0.10 -0.04 -0.05 -0.15 10 6 -0.11 0.07 -0.02 -0.09 0.15 -0.08 0.05 -0.06 -0.00 11 1 0.01 0.10 -0.06 -0.07 -0.09 0.06 -0.05 0.18 0.21 12 6 0.03 -0.04 -0.05 -0.02 0.12 0.03 -0.06 -0.03 0.12 13 6 -0.06 0.00 0.05 0.04 0.01 0.02 -0.09 0.02 -0.13 14 1 0.06 -0.09 0.14 0.00 -0.03 0.09 -0.16 -0.01 -0.28 15 1 0.12 -0.02 -0.15 0.02 -0.01 0.02 -0.07 0.08 0.02 16 6 0.07 0.02 -0.09 -0.03 -0.06 0.19 -0.05 -0.14 0.08 17 1 -0.12 0.15 0.03 -0.03 0.22 -0.02 -0.10 0.23 0.10 18 1 -0.13 0.01 0.04 -0.08 0.09 -0.01 -0.06 -0.29 0.20 19 6 -0.09 0.06 -0.06 0.05 0.07 -0.04 0.02 -0.05 -0.08 20 1 0.03 -0.05 -0.04 -0.12 -0.11 -0.05 0.04 0.02 0.01 21 1 0.01 -0.02 -0.03 -0.12 0.28 -0.14 0.05 -0.10 0.00 22 1 -0.14 -0.13 -0.04 -0.15 -0.19 -0.15 -0.05 -0.06 -0.15 23 1 -0.05 -0.07 0.22 0.00 -0.06 0.33 -0.02 -0.07 -0.07 24 1 0.04 0.04 -0.09 -0.14 -0.16 0.09 -0.05 0.06 0.18 25 6 0.02 0.02 -0.06 0.13 -0.02 0.01 0.09 -0.05 -0.00 26 1 -0.11 0.01 -0.07 -0.11 -0.14 0.02 -0.04 0.07 0.13 27 1 0.05 -0.02 -0.04 0.24 -0.08 -0.14 -0.13 0.13 0.12 28 1 0.01 -0.04 -0.00 -0.06 -0.09 -0.05 0.33 0.12 -0.03 29 8 -0.07 0.04 -0.03 -0.04 0.00 -0.00 -0.04 0.01 -0.01 30 1 -0.04 -0.19 -0.14 -0.03 0.00 -0.00 -0.05 -0.04 -0.04 16 17 18 A A A Frequencies -- 676.3365 727.4952 778.2687 Red. masses -- 3.3983 3.2929 3.5237 Frc consts -- 0.9159 1.0268 1.2575 IR Inten -- 0.3874 0.4171 0.0789 Dip. str. -- 2.2848 2.2873 0.4045 Rot. str. -- -3.0407 -2.4484 0.3770 E-M angle -- 141.4934 128.4683 37.4580 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.06 0.08 -0.08 -0.11 0.03 -0.03 -0.05 2 1 0.01 0.09 -0.09 0.34 -0.36 0.30 0.15 -0.14 0.13 3 1 0.19 -0.15 0.03 -0.18 0.18 -0.02 -0.03 0.08 -0.00 4 6 -0.05 -0.03 0.05 0.07 0.04 -0.12 -0.02 -0.01 -0.02 5 1 0.08 -0.06 0.07 -0.07 0.04 -0.15 -0.12 -0.01 -0.04 6 6 -0.01 0.13 -0.00 0.10 0.20 0.12 -0.03 0.06 0.06 7 6 -0.04 -0.07 -0.13 -0.03 -0.05 -0.01 -0.10 -0.00 0.04 8 1 0.11 -0.02 0.10 0.08 0.23 0.11 -0.09 0.10 0.11 9 6 -0.06 0.00 -0.08 0.03 0.04 0.13 -0.09 -0.04 -0.08 10 6 0.05 0.17 0.00 -0.03 0.09 -0.00 -0.05 -0.09 0.02 11 1 0.08 -0.15 0.03 -0.02 -0.02 -0.04 -0.18 -0.06 0.04 12 6 -0.04 0.09 -0.03 -0.00 -0.12 0.02 -0.06 0.14 -0.01 13 6 0.01 -0.09 -0.15 -0.03 -0.03 -0.04 -0.01 0.03 0.13 14 1 0.15 -0.10 0.19 -0.04 -0.08 0.23 -0.12 -0.18 0.06 15 1 0.03 -0.17 -0.35 -0.01 -0.04 0.12 -0.13 -0.18 -0.14 16 6 -0.10 -0.01 0.06 -0.02 -0.03 -0.03 0.03 0.08 -0.18 17 1 -0.05 0.18 -0.03 -0.02 -0.05 -0.08 -0.10 -0.21 -0.06 18 1 -0.06 0.12 -0.01 -0.14 0.18 -0.19 -0.17 -0.05 -0.12 19 6 0.16 -0.08 0.10 -0.05 -0.03 -0.01 0.11 -0.11 0.11 20 1 0.12 0.36 -0.02 0.00 -0.09 0.04 -0.03 0.26 0.06 21 1 0.13 -0.14 0.16 0.01 -0.15 0.03 -0.04 0.08 0.12 22 1 -0.10 -0.04 -0.16 0.10 0.06 0.06 0.03 0.15 0.21 23 1 -0.10 -0.01 -0.08 -0.02 0.03 -0.22 -0.06 0.13 0.03 24 1 0.12 -0.09 0.10 -0.05 0.00 -0.02 -0.03 0.09 -0.21 25 6 -0.05 -0.06 0.13 -0.09 -0.00 -0.01 0.21 -0.01 -0.07 26 1 0.12 -0.12 0.14 -0.01 -0.01 -0.06 0.06 -0.15 0.16 27 1 -0.06 -0.02 0.02 -0.16 0.05 0.06 0.19 0.00 -0.04 28 1 -0.09 -0.01 0.04 0.01 0.04 0.01 0.27 0.01 -0.06 29 8 0.02 0.01 -0.00 -0.04 0.00 0.01 0.00 0.00 0.01 30 1 -0.03 -0.04 -0.04 0.03 0.06 0.05 0.04 0.04 0.04 19 20 21 A A A Frequencies -- 804.1957 825.6832 858.7832 Red. masses -- 2.7599 2.8333 2.4554 Frc consts -- 1.0517 1.1381 1.0669 IR Inten -- 1.1312 0.9193 4.3832 Dip. str. -- 5.6115 4.4418 20.3616 Rot. str. -- 0.0935 -2.1857 -0.3355 E-M angle -- 88.4624 170.8744 102.5187 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.02 0.02 -0.01 0.01 -0.05 0.04 0.09 2 1 -0.03 0.05 -0.05 -0.02 -0.00 -0.02 -0.20 0.26 -0.22 3 1 0.03 -0.06 0.00 -0.03 -0.04 -0.01 0.02 -0.13 0.02 4 6 0.02 0.02 -0.01 0.10 0.09 -0.01 0.09 0.01 -0.05 5 1 0.11 0.02 0.01 0.19 0.24 0.09 0.25 -0.13 -0.08 6 6 -0.03 0.05 -0.06 -0.08 -0.02 0.05 0.15 0.03 -0.05 7 6 -0.01 0.02 -0.10 0.14 -0.10 -0.11 0.03 -0.06 -0.03 8 1 -0.10 0.16 -0.18 -0.20 0.05 0.19 0.19 0.01 -0.08 9 6 0.04 0.08 0.07 -0.06 -0.01 -0.10 0.02 -0.08 0.14 10 6 -0.04 -0.13 -0.02 -0.01 -0.05 0.06 -0.05 0.07 -0.05 11 1 -0.06 0.11 -0.24 0.20 -0.07 -0.10 -0.01 -0.11 0.00 12 6 0.00 -0.13 -0.02 -0.00 -0.11 0.14 -0.04 0.02 0.03 13 6 -0.01 0.09 0.09 -0.07 0.02 -0.11 -0.04 -0.01 0.00 14 1 0.18 0.11 0.13 0.01 -0.02 -0.04 -0.13 -0.02 -0.04 15 1 0.13 0.07 -0.07 -0.05 -0.07 -0.17 -0.16 -0.09 0.39 16 6 -0.11 -0.04 0.12 0.01 0.10 -0.01 -0.06 0.00 -0.06 17 1 -0.17 -0.07 -0.04 0.08 -0.18 0.02 -0.22 0.08 -0.12 18 1 -0.15 -0.21 -0.00 0.07 0.07 -0.04 -0.04 0.04 -0.02 19 6 0.17 -0.06 0.06 -0.03 0.05 0.06 -0.06 -0.04 0.05 20 1 0.09 -0.05 -0.07 -0.18 -0.22 0.30 -0.08 0.10 0.16 21 1 0.09 -0.22 -0.03 -0.16 0.03 0.16 0.01 -0.03 0.05 22 1 -0.17 0.13 0.04 -0.19 0.10 -0.11 -0.05 0.13 0.07 23 1 -0.11 0.16 0.20 -0.13 0.07 -0.09 -0.02 0.01 -0.12 24 1 -0.20 0.01 0.11 -0.04 0.31 0.08 -0.27 -0.05 -0.17 25 6 -0.00 0.06 -0.09 0.07 0.03 0.01 0.09 0.01 -0.03 26 1 0.20 -0.03 0.03 -0.06 0.13 0.19 -0.17 -0.14 0.12 27 1 -0.04 0.16 -0.26 0.16 -0.06 -0.01 0.12 -0.03 -0.04 28 1 -0.08 0.16 -0.25 -0.02 -0.05 0.03 0.05 -0.04 -0.00 29 8 0.00 0.00 -0.00 -0.04 -0.01 -0.01 0.00 -0.00 -0.01 30 1 -0.03 -0.03 -0.03 -0.06 -0.05 -0.03 -0.10 -0.09 -0.08 22 23 24 A A A Frequencies -- 899.0928 901.6695 913.1876 Red. masses -- 1.5980 1.5900 2.1043 Frc consts -- 0.7611 0.7616 1.0339 IR Inten -- 0.1566 0.2274 2.5215 Dip. str. -- 0.6948 1.0060 11.0157 Rot. str. -- -5.0361 6.6671 4.2489 E-M angle -- 123.0145 49.8259 41.1830 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 -0.01 0.01 0.01 -0.00 -0.01 0.08 2 1 -0.01 0.03 -0.01 0.01 0.06 -0.03 0.14 0.21 -0.09 3 1 -0.00 -0.01 0.00 0.00 -0.02 0.00 -0.01 -0.15 0.01 4 6 -0.01 -0.02 -0.01 -0.02 -0.05 -0.03 0.05 0.04 -0.08 5 1 -0.00 -0.03 -0.01 -0.01 -0.08 -0.04 0.14 -0.08 -0.12 6 6 0.00 0.02 -0.04 0.00 0.01 -0.01 -0.07 0.08 -0.02 7 6 0.03 -0.01 0.03 0.03 0.01 0.01 -0.04 -0.07 0.05 8 1 0.06 -0.04 -0.04 0.08 -0.02 -0.14 -0.23 0.24 -0.02 9 6 -0.10 0.06 0.05 0.03 0.05 0.01 0.02 -0.04 0.01 10 6 0.08 -0.01 -0.04 -0.04 0.02 0.09 -0.01 -0.09 0.05 11 1 -0.01 -0.00 -0.01 -0.02 -0.07 0.06 -0.09 -0.24 0.20 12 6 0.11 0.02 0.02 -0.01 0.03 0.05 0.02 0.10 0.01 13 6 -0.09 -0.01 0.01 0.05 0.07 -0.05 -0.02 -0.04 -0.02 14 1 0.22 -0.03 0.35 0.08 0.05 0.05 -0.17 -0.10 -0.04 15 1 -0.02 -0.23 -0.30 0.01 -0.03 -0.02 0.10 0.17 0.07 16 6 -0.01 0.00 -0.00 -0.02 -0.03 -0.03 0.07 -0.09 -0.01 17 1 -0.06 0.22 0.04 0.02 -0.34 -0.08 0.06 -0.18 0.02 18 1 0.04 -0.19 0.16 0.10 0.30 -0.15 -0.04 -0.00 -0.07 19 6 -0.01 -0.02 -0.00 -0.01 0.00 0.02 0.06 0.08 0.01 20 1 -0.12 -0.36 -0.01 -0.04 -0.05 0.03 -0.04 -0.04 -0.03 21 1 -0.14 0.33 -0.17 -0.04 0.08 -0.00 -0.06 0.18 -0.03 22 1 0.08 0.13 0.15 -0.18 -0.17 -0.26 0.16 -0.06 0.04 23 1 -0.05 0.04 -0.23 -0.02 -0.00 0.33 -0.14 0.12 -0.13 24 1 -0.05 -0.07 -0.06 -0.05 0.01 -0.02 0.14 -0.24 -0.06 25 6 0.00 -0.05 -0.03 -0.01 -0.11 -0.07 -0.07 0.04 -0.00 26 1 -0.01 0.08 0.09 -0.02 0.03 0.06 0.21 0.28 -0.06 27 1 -0.15 0.09 0.04 -0.34 0.15 0.20 -0.06 0.07 -0.14 28 1 0.20 0.03 0.03 0.43 0.14 -0.04 -0.09 -0.05 0.09 29 8 0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.02 -0.02 30 1 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.17 -0.14 -0.11 25 26 27 A A A Frequencies -- 917.8824 938.9159 953.8358 Red. masses -- 2.0926 2.0914 2.1218 Frc consts -- 1.0388 1.0863 1.1373 IR Inten -- 4.8182 0.5767 1.5451 Dip. str. -- 20.9413 2.4503 6.4622 Rot. str. -- 6.7145 2.8688 16.9900 E-M angle -- 74.5248 56.3530 15.7308 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.08 0.00 -0.01 0.05 -0.03 0.08 0.04 2 1 0.09 0.19 -0.09 0.49 0.20 0.07 0.48 0.31 0.05 3 1 -0.01 -0.14 0.02 -0.04 -0.11 -0.00 -0.16 -0.02 -0.03 4 6 0.02 0.03 -0.07 -0.11 0.02 -0.02 0.00 -0.00 -0.01 5 1 0.15 0.11 0.01 -0.15 0.03 -0.02 -0.07 0.02 -0.02 6 6 0.01 -0.03 0.07 -0.02 -0.04 -0.02 0.01 0.02 0.00 7 6 -0.08 0.01 -0.08 0.02 0.07 0.05 0.00 0.00 -0.02 8 1 0.07 -0.16 0.27 0.08 -0.13 -0.06 -0.03 0.08 -0.06 9 6 -0.02 -0.05 -0.07 0.04 0.02 -0.02 -0.05 0.03 0.04 10 6 0.01 0.09 0.02 -0.01 0.05 0.06 0.05 -0.05 -0.06 11 1 -0.26 0.04 -0.23 0.21 0.14 0.10 -0.03 0.07 -0.11 12 6 0.04 -0.01 0.04 0.03 -0.03 -0.03 -0.06 -0.05 0.00 13 6 -0.00 0.01 0.12 -0.03 -0.09 -0.04 0.06 0.07 0.02 14 1 -0.03 0.01 -0.14 0.08 0.13 -0.12 0.01 -0.08 0.20 15 1 -0.06 -0.02 0.03 0.04 0.08 0.02 -0.07 -0.15 -0.07 16 6 0.06 0.04 0.06 -0.06 0.01 0.02 -0.00 0.04 -0.05 17 1 0.14 -0.01 0.02 0.03 -0.16 -0.03 0.01 0.20 0.07 18 1 -0.10 0.14 -0.12 0.09 0.20 -0.06 0.01 -0.23 0.13 19 6 0.01 -0.10 -0.08 -0.03 -0.03 0.08 -0.01 0.03 -0.07 20 1 0.02 -0.19 -0.12 0.02 -0.06 -0.04 0.01 0.16 0.09 21 1 -0.13 0.14 0.08 0.11 -0.03 -0.24 0.02 -0.18 0.17 22 1 0.05 0.09 0.17 0.08 0.09 0.10 -0.07 -0.12 -0.13 23 1 -0.00 0.06 -0.01 0.08 -0.11 -0.26 0.07 -0.03 0.25 24 1 0.13 0.15 0.14 -0.20 0.09 -0.00 0.04 0.04 -0.03 25 6 -0.06 -0.02 -0.04 0.06 0.06 -0.05 0.01 -0.05 0.09 26 1 0.05 -0.23 -0.28 -0.10 -0.05 0.19 -0.01 0.03 -0.08 27 1 -0.14 -0.01 0.17 0.11 0.04 -0.15 0.06 -0.13 0.19 28 1 0.07 0.16 -0.17 -0.06 0.03 -0.10 0.03 -0.11 0.16 29 8 0.02 0.00 -0.01 0.00 -0.04 -0.02 -0.03 -0.09 -0.03 30 1 -0.14 -0.11 -0.10 -0.16 -0.13 -0.10 -0.16 -0.13 -0.08 28 29 30 A A A Frequencies -- 979.6774 993.8880 1011.3074 Red. masses -- 2.1368 2.2607 3.0649 Frc consts -- 1.2083 1.3157 1.8468 IR Inten -- 1.9965 27.8370 51.8886 Dip. str. -- 8.1299 111.7357 204.6897 Rot. str. -- -5.1851 1.2966 -17.6374 E-M angle -- 127.5690 88.9060 98.3073 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.03 0.06 0.07 -0.03 0.07 0.20 -0.02 2 1 -0.18 -0.03 -0.08 0.10 -0.01 0.09 -0.04 0.12 0.02 3 1 0.01 -0.07 0.01 0.02 0.10 -0.01 0.05 0.24 0.01 4 6 0.08 0.06 -0.07 0.04 0.06 0.08 0.13 -0.08 0.05 5 1 0.19 0.05 -0.05 -0.00 0.29 0.20 0.05 -0.21 -0.04 6 6 -0.08 0.00 -0.02 -0.05 -0.07 0.01 0.07 0.03 0.05 7 6 -0.07 0.01 -0.02 0.04 -0.07 -0.03 -0.03 -0.08 0.05 8 1 -0.19 0.11 -0.01 -0.06 -0.05 0.02 -0.02 0.05 0.26 9 6 -0.01 0.10 0.03 0.12 0.05 -0.00 -0.06 0.01 -0.07 10 6 0.08 -0.00 0.08 0.04 0.06 -0.04 -0.05 -0.01 0.04 11 1 -0.22 -0.03 -0.08 0.05 -0.12 0.05 -0.18 -0.22 0.11 12 6 -0.07 -0.03 -0.06 -0.08 0.08 0.02 0.05 0.01 -0.12 13 6 0.05 -0.09 0.06 -0.07 0.00 0.06 -0.01 -0.00 -0.01 14 1 0.19 0.11 0.15 0.07 0.14 -0.14 0.13 0.06 0.01 15 1 0.11 0.04 -0.20 0.24 0.29 0.01 -0.07 -0.10 -0.14 16 6 -0.06 -0.00 -0.01 -0.02 -0.09 -0.03 -0.02 0.01 0.12 17 1 0.28 -0.07 0.12 0.10 0.20 0.06 -0.06 -0.16 -0.05 18 1 0.28 0.11 0.09 0.07 -0.05 0.10 -0.02 0.11 -0.08 19 6 -0.08 0.03 -0.02 -0.00 -0.03 -0.01 -0.06 0.02 -0.01 20 1 0.09 0.19 -0.09 -0.09 0.21 0.18 0.21 -0.02 -0.40 21 1 0.10 -0.23 0.02 -0.00 -0.03 0.10 0.09 -0.02 -0.15 22 1 0.26 -0.11 0.12 -0.07 0.23 0.17 0.06 -0.11 -0.03 23 1 0.17 -0.15 -0.12 -0.14 0.13 -0.13 -0.02 0.00 0.02 24 1 -0.21 0.01 -0.06 -0.01 -0.23 -0.10 0.04 0.06 0.16 25 6 0.09 -0.04 0.00 -0.02 -0.06 -0.06 0.05 0.04 -0.03 26 1 -0.12 -0.02 0.00 -0.06 -0.16 -0.04 -0.14 0.01 0.11 27 1 0.05 -0.05 0.11 -0.22 0.14 -0.03 0.07 0.02 -0.06 28 1 0.15 -0.08 0.09 0.21 0.05 -0.03 -0.07 0.11 -0.20 29 8 0.01 0.03 0.01 -0.07 -0.07 -0.02 -0.12 -0.13 -0.03 30 1 -0.05 -0.03 -0.04 0.05 0.03 0.06 0.15 0.09 0.14 31 32 33 A A A Frequencies -- 1044.2024 1048.1041 1052.8601 Red. masses -- 2.3483 2.0170 2.8489 Frc consts -- 1.5086 1.3055 1.8607 IR Inten -- 28.0269 1.5611 27.2327 Dip. str. -- 107.0775 5.9420 103.1876 Rot. str. -- 24.5823 -1.3365 -32.4306 E-M angle -- 67.7885 96.9234 117.1439 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.06 -0.00 -0.04 0.00 -0.01 0.13 0.06 0.04 2 1 -0.02 -0.02 0.03 -0.01 0.02 -0.01 -0.18 -0.01 -0.05 3 1 0.17 0.09 0.03 -0.02 0.00 -0.01 0.19 0.05 0.05 4 6 -0.00 0.02 0.02 -0.02 -0.11 -0.03 0.03 -0.00 -0.06 5 1 0.07 0.03 0.04 -0.04 -0.34 -0.16 0.04 -0.22 -0.18 6 6 -0.04 0.00 -0.12 -0.05 0.12 0.01 -0.11 -0.04 -0.06 7 6 -0.07 0.09 -0.06 0.10 0.00 -0.00 -0.00 0.07 0.12 8 1 -0.03 0.02 -0.20 -0.04 0.11 0.02 -0.13 -0.01 -0.12 9 6 -0.05 -0.06 0.07 -0.01 -0.03 -0.02 0.03 -0.02 0.07 10 6 0.05 0.03 0.02 0.11 -0.01 0.05 0.02 0.07 0.04 11 1 -0.02 0.15 -0.10 0.06 -0.02 -0.00 0.03 0.11 0.09 12 6 -0.03 -0.02 0.07 -0.03 0.02 0.01 0.02 -0.08 -0.03 13 6 0.06 -0.07 -0.02 -0.04 0.06 0.02 -0.09 0.04 -0.04 14 1 -0.22 -0.25 0.17 -0.26 -0.25 0.07 -0.05 0.04 -0.03 15 1 0.01 -0.03 0.01 0.18 0.23 -0.08 -0.05 -0.03 0.17 16 6 0.12 0.01 -0.02 0.02 -0.04 0.05 -0.01 0.11 -0.10 17 1 -0.18 -0.02 -0.09 0.27 0.05 0.15 0.28 -0.02 0.09 18 1 0.35 0.08 0.18 0.08 -0.02 0.05 -0.10 0.11 -0.11 19 6 -0.02 -0.04 0.10 -0.08 -0.08 -0.04 0.13 -0.09 -0.04 20 1 0.09 -0.06 -0.14 -0.05 0.12 0.13 -0.04 -0.02 0.13 21 1 -0.22 0.06 0.39 0.09 -0.07 -0.06 0.12 -0.10 -0.25 22 1 -0.03 0.01 -0.02 -0.32 0.28 0.03 -0.04 0.07 -0.01 23 1 0.23 -0.24 -0.02 0.16 -0.14 0.03 -0.23 0.18 -0.06 24 1 0.06 0.03 -0.03 0.02 -0.03 0.05 -0.04 0.12 -0.10 25 6 -0.06 0.05 -0.08 0.02 0.05 -0.03 -0.04 -0.04 0.09 26 1 0.05 -0.00 0.02 -0.09 -0.08 -0.02 0.19 -0.07 -0.11 27 1 -0.08 0.08 -0.09 0.12 -0.09 0.04 0.07 -0.24 0.33 28 1 -0.03 0.08 -0.09 -0.14 0.12 -0.24 -0.07 0.03 -0.02 29 8 -0.06 -0.06 -0.01 0.02 0.01 0.00 -0.07 -0.05 -0.01 30 1 0.11 0.08 0.09 0.04 0.02 0.01 0.06 0.04 0.07 34 35 36 A A A Frequencies -- 1078.8348 1081.7047 1116.9686 Red. masses -- 2.2552 1.7448 1.7456 Frc consts -- 1.5465 1.2029 1.2832 IR Inten -- 21.4824 6.2522 11.3733 Dip. str. -- 79.4391 23.0585 40.6213 Rot. str. -- -26.9617 14.4156 -4.7715 E-M angle -- 119.6916 64.7915 105.1369 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.03 -0.01 -0.02 -0.06 -0.02 0.06 -0.01 0.04 2 1 0.00 0.05 -0.04 0.08 -0.06 0.04 -0.08 -0.01 -0.04 3 1 -0.26 -0.05 -0.05 -0.06 -0.06 -0.03 0.03 -0.04 0.02 4 6 0.12 0.00 -0.04 -0.02 0.10 0.05 -0.02 0.05 -0.06 5 1 0.03 0.01 -0.05 -0.11 0.06 0.00 -0.08 0.09 -0.05 6 6 -0.05 -0.10 0.06 0.01 0.02 -0.08 0.06 -0.05 -0.02 7 6 -0.03 0.01 0.12 0.01 -0.10 0.03 0.06 0.02 0.03 8 1 -0.09 -0.14 0.29 -0.15 0.17 -0.09 0.30 -0.26 -0.11 9 6 -0.00 0.06 0.03 -0.03 -0.07 0.02 -0.09 0.07 0.01 10 6 0.01 0.05 -0.07 0.03 -0.00 0.00 -0.05 -0.01 0.05 11 1 -0.08 -0.17 0.29 0.25 -0.06 0.15 0.26 0.07 0.10 12 6 -0.02 -0.05 -0.03 0.01 0.01 -0.08 -0.09 -0.01 -0.02 13 6 0.01 0.04 -0.07 -0.01 0.03 0.02 -0.04 -0.00 0.03 14 1 0.08 0.01 0.15 -0.08 -0.05 -0.03 0.07 -0.07 0.26 15 1 0.11 0.06 -0.13 -0.10 -0.09 0.12 -0.05 -0.15 -0.22 16 6 0.09 0.02 -0.07 0.01 0.07 0.07 0.07 -0.05 0.03 17 1 -0.11 0.16 -0.04 -0.10 -0.01 -0.05 -0.07 -0.19 -0.06 18 1 0.04 -0.07 0.10 0.41 0.05 0.20 -0.08 0.10 -0.12 19 6 0.01 -0.06 0.09 -0.03 -0.00 -0.01 -0.01 0.02 -0.06 20 1 0.10 0.05 -0.12 0.09 0.06 -0.15 -0.01 0.22 0.09 21 1 0.06 -0.16 0.04 0.05 -0.06 -0.01 0.03 -0.18 0.15 22 1 -0.16 0.01 -0.14 0.03 -0.07 -0.01 -0.04 0.13 0.09 23 1 0.03 -0.06 0.11 -0.30 0.29 0.09 -0.10 0.10 -0.08 24 1 0.25 -0.03 -0.04 0.03 0.05 0.07 0.37 -0.21 0.07 25 6 -0.06 0.04 -0.04 0.00 -0.04 -0.04 0.03 0.03 -0.01 26 1 -0.15 -0.15 0.26 -0.06 -0.10 -0.04 0.08 0.02 -0.20 27 1 -0.09 0.12 -0.18 -0.03 -0.11 0.28 0.06 0.01 -0.08 28 1 -0.10 0.14 -0.18 0.05 0.22 -0.29 -0.05 0.04 -0.08 29 8 0.04 0.04 0.01 0.02 0.03 0.01 -0.01 -0.00 0.00 30 1 -0.13 -0.10 -0.10 -0.08 -0.06 -0.06 -0.08 -0.06 -0.04 37 38 39 A A A Frequencies -- 1121.8621 1130.9581 1131.8651 Red. masses -- 1.5752 1.0226 1.0200 Frc consts -- 1.1681 0.7707 0.7699 IR Inten -- 4.4817 0.0568 0.2276 Dip. str. -- 15.9373 0.2002 0.8024 Rot. str. -- 0.4489 0.8312 -1.7953 E-M angle -- 62.5681 46.3846 153.9588 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.00 0.00 2 1 -0.02 0.01 -0.02 -0.00 0.00 0.00 -0.01 -0.00 -0.01 3 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 4 6 -0.00 -0.04 -0.03 0.00 0.00 0.00 -0.01 -0.00 -0.00 5 1 -0.00 -0.11 -0.07 -0.01 -0.03 -0.02 -0.02 -0.05 -0.03 6 6 -0.04 -0.00 0.02 0.00 0.00 -0.00 0.00 -0.00 0.01 7 6 0.07 0.02 -0.01 -0.00 -0.01 0.01 0.00 0.00 -0.00 8 1 -0.02 -0.05 0.07 -0.03 0.02 0.02 -0.13 0.23 -0.28 9 6 0.02 -0.03 0.02 0.00 -0.01 -0.00 0.01 0.01 -0.00 10 6 0.00 0.00 -0.05 -0.00 0.00 0.01 -0.01 -0.00 -0.01 11 1 0.11 0.07 -0.05 -0.11 0.23 -0.34 0.05 -0.00 0.04 12 6 -0.06 -0.00 -0.04 0.01 -0.00 -0.01 0.00 0.00 0.00 13 6 -0.03 -0.05 0.04 -0.01 0.01 -0.00 -0.00 -0.01 0.00 14 1 -0.11 -0.08 -0.02 0.02 0.03 -0.04 0.01 0.02 -0.02 15 1 -0.05 -0.02 0.13 -0.01 0.00 0.02 -0.27 -0.29 0.16 16 6 0.03 0.06 0.05 -0.01 0.01 -0.00 -0.01 -0.00 -0.00 17 1 -0.10 0.10 -0.03 0.02 -0.02 0.00 0.39 0.06 0.19 18 1 -0.23 -0.11 -0.07 0.01 0.02 -0.01 0.00 0.00 -0.00 19 6 0.02 0.08 0.03 0.01 -0.00 -0.01 0.01 0.01 -0.00 20 1 0.06 0.18 -0.05 -0.19 0.05 0.36 0.03 -0.02 -0.07 21 1 0.10 -0.16 -0.02 -0.04 0.03 0.04 -0.03 0.02 0.03 22 1 0.13 0.04 0.14 0.30 -0.29 -0.03 -0.06 0.07 0.02 23 1 0.14 -0.15 -0.16 0.02 -0.02 -0.00 0.01 -0.01 -0.02 24 1 0.15 0.32 0.24 0.25 -0.30 -0.06 0.29 0.09 0.17 25 6 -0.02 -0.09 -0.06 0.00 -0.01 0.01 0.00 -0.01 0.01 26 1 0.11 0.46 0.24 -0.18 0.05 0.34 -0.21 -0.28 0.08 27 1 -0.22 0.08 0.09 -0.00 0.01 -0.02 -0.12 0.23 -0.34 28 1 0.25 0.06 -0.04 -0.11 0.21 -0.32 0.03 -0.04 0.06 29 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 30 1 0.01 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 40 41 42 A A A Frequencies -- 1138.8204 1141.5263 1199.1055 Red. masses -- 1.0522 2.4073 1.2328 Frc consts -- 0.8040 1.8482 1.0444 IR Inten -- 0.8418 8.9410 4.3805 Dip. str. -- 2.9488 31.2469 14.5737 Rot. str. -- 3.5703 10.5951 8.0945 E-M angle -- 11.0061 74.8509 56.5587 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.00 -0.01 0.19 -0.01 0.10 -0.00 -0.01 -0.02 2 1 0.03 0.01 0.00 -0.21 -0.07 -0.07 0.03 -0.04 0.03 3 1 -0.03 0.01 -0.01 0.24 -0.11 0.06 -0.13 -0.03 -0.05 4 6 0.02 -0.00 0.02 -0.14 0.10 -0.12 0.03 0.04 0.06 5 1 -0.05 -0.38 -0.20 -0.41 0.02 -0.23 -0.04 0.20 0.12 6 6 0.00 -0.00 -0.02 0.01 0.03 0.06 -0.02 0.01 -0.06 7 6 0.00 0.00 0.01 -0.00 -0.07 0.01 0.01 -0.05 0.03 8 1 -0.19 0.08 0.29 0.05 -0.08 0.25 0.13 -0.06 -0.29 9 6 -0.01 -0.01 0.01 0.02 -0.01 -0.01 -0.01 -0.02 -0.00 10 6 -0.01 0.01 0.01 0.06 -0.04 -0.06 0.01 0.03 0.03 11 1 0.29 0.24 -0.07 0.04 -0.09 0.05 -0.24 -0.19 0.03 12 6 -0.00 -0.00 -0.02 0.02 0.00 -0.01 0.01 -0.01 -0.02 13 6 -0.01 -0.01 0.00 0.07 0.06 -0.00 -0.02 0.03 0.01 14 1 0.27 0.29 -0.15 0.08 0.12 -0.12 0.07 0.10 -0.09 15 1 -0.03 -0.04 0.01 0.05 0.08 0.01 -0.12 -0.13 0.07 16 6 0.01 0.01 0.01 -0.01 0.01 0.00 -0.00 0.00 0.01 17 1 0.04 -0.02 0.01 0.03 0.17 0.05 0.17 -0.01 0.07 18 1 -0.03 0.03 -0.03 -0.14 -0.22 0.02 -0.29 0.02 -0.18 19 6 0.01 0.01 -0.00 -0.07 -0.01 0.03 0.00 -0.03 -0.02 20 1 0.05 0.01 -0.09 0.06 -0.06 -0.13 0.08 -0.04 -0.16 21 1 -0.19 0.04 0.39 -0.07 0.05 0.09 -0.07 0.00 0.17 22 1 -0.09 0.11 0.03 -0.12 -0.04 -0.12 -0.16 0.13 0.00 23 1 0.02 -0.03 -0.03 0.12 -0.07 0.21 0.29 -0.27 0.01 24 1 -0.08 -0.25 -0.16 -0.13 -0.04 -0.07 -0.05 -0.17 -0.10 25 6 -0.00 -0.01 -0.01 -0.01 0.00 -0.01 0.00 0.01 0.01 26 1 0.07 0.02 -0.09 -0.17 0.02 0.22 0.09 0.32 0.16 27 1 -0.03 0.02 -0.01 -0.04 0.05 -0.05 0.06 -0.08 0.10 28 1 0.06 -0.05 0.09 -0.00 0.00 -0.01 -0.06 0.05 -0.09 29 8 0.01 0.01 -0.00 -0.04 -0.02 0.01 0.01 0.01 0.01 30 1 0.02 0.01 0.00 -0.18 -0.16 -0.08 -0.10 -0.07 -0.06 43 44 45 A A A Frequencies -- 1223.1934 1241.5853 1274.1690 Red. masses -- 1.2173 1.0609 1.5038 Frc consts -- 1.0731 0.9635 1.4385 IR Inten -- 13.5687 1.3278 0.6273 Dip. str. -- 44.2538 4.2663 1.9642 Rot. str. -- 10.0034 -0.0706 0.5088 E-M angle -- 82.1849 90.5850 72.4387 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.04 0.01 -0.01 -0.01 0.01 0.02 0.01 0.01 2 1 0.12 0.03 0.03 0.02 0.00 0.01 -0.06 0.03 -0.05 3 1 0.40 0.03 0.11 0.16 -0.00 0.04 -0.08 0.06 0.02 4 6 -0.04 0.04 -0.04 -0.05 0.01 -0.01 -0.01 -0.08 -0.04 5 1 0.45 -0.00 0.07 0.02 0.02 0.01 -0.03 0.15 0.08 6 6 -0.01 0.01 -0.01 -0.01 0.01 0.01 0.03 -0.02 0.08 7 6 -0.00 -0.01 0.00 -0.01 -0.01 -0.00 -0.01 0.07 -0.05 8 1 0.12 -0.13 0.02 -0.19 0.13 0.17 -0.19 0.29 -0.17 9 6 -0.01 -0.00 0.01 0.00 0.00 0.01 0.01 0.04 -0.04 10 6 0.02 -0.02 -0.00 0.01 0.01 -0.01 -0.03 0.01 -0.05 11 1 0.15 -0.09 0.20 -0.23 -0.17 0.04 0.22 -0.07 0.26 12 6 -0.01 -0.02 0.00 -0.00 -0.02 0.01 -0.00 -0.02 0.05 13 6 0.02 0.01 0.02 0.01 0.00 -0.01 0.02 -0.05 0.02 14 1 0.05 0.07 -0.03 0.20 0.22 -0.10 0.03 0.01 -0.01 15 1 -0.01 -0.02 -0.01 -0.18 -0.19 0.12 -0.09 -0.10 -0.00 16 6 0.02 0.01 -0.01 0.01 -0.00 -0.00 -0.01 -0.04 -0.03 17 1 0.14 0.04 0.07 -0.23 -0.01 -0.11 0.06 0.10 0.05 18 1 -0.19 -0.08 -0.07 0.22 0.04 0.11 0.04 -0.01 0.03 19 6 -0.03 0.00 0.00 -0.00 0.00 -0.00 0.02 0.06 0.04 20 1 0.05 -0.00 -0.08 -0.12 0.02 0.24 0.07 -0.08 -0.13 21 1 -0.02 -0.02 0.04 0.13 -0.06 -0.25 -0.05 0.02 0.08 22 1 0.05 -0.06 -0.00 -0.20 0.18 0.00 -0.01 0.10 0.08 23 1 -0.07 0.08 0.08 0.19 -0.18 -0.02 -0.03 0.03 -0.03 24 1 -0.00 -0.07 -0.06 0.28 -0.11 0.05 -0.06 -0.20 -0.13 25 6 -0.01 0.00 -0.00 0.02 0.00 -0.01 -0.00 -0.00 -0.00 26 1 -0.11 0.03 0.15 0.17 0.10 -0.19 0.01 0.08 0.06 27 1 0.00 -0.01 0.03 0.04 -0.02 -0.00 0.11 -0.26 0.39 28 1 -0.04 0.06 -0.09 0.03 0.02 -0.04 -0.12 0.26 -0.39 29 8 -0.01 -0.01 -0.03 -0.01 -0.00 -0.01 0.00 -0.00 0.01 30 1 0.39 0.32 0.23 0.10 0.08 0.06 -0.04 -0.04 -0.02 46 47 48 A A A Frequencies -- 1307.2816 1312.6158 1327.0819 Red. masses -- 1.6518 1.6903 1.7872 Frc consts -- 1.6632 1.7159 1.8544 IR Inten -- 2.8382 0.1737 1.8725 Dip. str. -- 8.6611 0.5279 5.6290 Rot. str. -- 10.7356 -0.2370 3.3059 E-M angle -- 49.0145 100.7590 72.7356 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 0.05 0.01 -0.01 0.01 -0.02 -0.06 0.04 2 1 0.03 0.06 -0.03 -0.03 0.03 -0.05 0.02 0.08 -0.08 3 1 0.20 0.02 0.11 -0.06 0.06 0.03 0.03 0.13 0.13 4 6 0.01 0.04 -0.05 -0.02 -0.08 -0.05 0.00 0.02 -0.01 5 1 -0.16 0.08 -0.06 0.04 0.22 0.13 -0.26 0.09 -0.03 6 6 0.04 -0.05 0.05 -0.09 0.07 0.05 0.04 -0.05 0.03 7 6 0.03 -0.05 0.07 0.11 0.04 0.03 0.05 -0.03 0.05 8 1 -0.07 0.10 -0.10 0.07 -0.05 -0.04 -0.19 0.26 -0.20 9 6 0.03 0.02 -0.03 0.04 -0.00 -0.02 -0.03 0.03 -0.03 10 6 -0.06 0.01 -0.01 0.06 0.00 0.01 -0.01 0.04 -0.03 11 1 -0.07 0.06 -0.13 -0.08 -0.04 -0.01 -0.18 0.13 -0.31 12 6 0.03 0.00 -0.04 -0.03 -0.00 0.00 -0.04 0.04 -0.02 13 6 -0.05 0.02 -0.00 -0.06 0.03 0.01 -0.02 0.02 -0.04 14 1 -0.25 -0.27 0.12 0.13 0.17 -0.15 0.09 0.02 0.04 15 1 0.14 0.17 -0.07 -0.20 -0.19 0.18 -0.12 -0.14 -0.03 16 6 -0.08 0.03 -0.01 -0.02 -0.03 -0.02 0.10 -0.07 0.06 17 1 -0.14 -0.05 -0.08 -0.36 -0.03 -0.17 0.18 0.09 0.08 18 1 0.29 0.10 0.12 0.22 0.01 0.12 -0.07 -0.01 -0.02 19 6 0.07 0.03 -0.06 -0.01 -0.07 -0.05 -0.01 -0.06 0.08 20 1 0.08 -0.05 -0.16 0.17 0.00 -0.30 -0.05 0.12 0.08 21 1 -0.17 0.08 0.30 -0.12 -0.01 0.30 0.08 -0.06 -0.04 22 1 -0.14 0.16 0.03 0.28 -0.24 -0.00 0.14 -0.18 -0.08 23 1 0.25 -0.25 -0.07 -0.14 0.13 -0.02 -0.06 0.04 0.02 24 1 -0.03 0.01 0.00 0.01 0.01 0.01 -0.31 0.11 -0.02 25 6 0.01 -0.04 0.05 0.01 0.03 0.03 -0.04 0.06 -0.08 26 1 -0.01 -0.01 0.03 0.00 0.03 0.02 0.13 0.05 -0.04 27 1 -0.03 0.04 -0.05 0.04 0.05 -0.14 0.06 -0.13 0.18 28 1 -0.02 0.04 -0.05 -0.05 -0.08 0.10 0.04 -0.13 0.20 29 8 -0.01 -0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.02 30 1 0.23 0.19 0.13 0.00 0.01 0.00 0.21 0.17 0.12 49 50 51 A A A Frequencies -- 1331.7946 1336.2844 1348.0344 Red. masses -- 1.9300 1.8830 1.4423 Frc consts -- 2.0169 1.9811 1.5442 IR Inten -- 0.6618 1.1101 3.0806 Dip. str. -- 1.9825 3.3141 9.1168 Rot. str. -- -1.1536 -7.5735 -17.2259 E-M angle -- 113.4819 160.8469 143.8849 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.00 0.01 -0.02 0.04 -0.01 0.04 -0.07 0.02 2 1 -0.04 0.04 -0.06 -0.00 -0.08 0.13 -0.00 0.12 -0.21 3 1 -0.12 0.10 0.04 0.26 -0.26 -0.11 -0.36 0.44 0.20 4 6 -0.01 -0.09 -0.05 -0.06 -0.02 0.01 -0.02 -0.03 0.01 5 1 0.08 0.43 0.26 -0.05 0.06 0.04 -0.08 0.22 0.13 6 6 0.01 0.07 0.01 0.09 0.00 -0.05 0.04 -0.02 -0.08 7 6 0.00 0.04 0.07 0.10 0.03 -0.03 -0.04 -0.02 -0.04 8 1 0.11 0.02 -0.11 -0.17 0.17 0.21 -0.26 0.17 0.23 9 6 -0.04 -0.08 -0.03 -0.07 -0.04 0.04 -0.01 -0.01 0.03 10 6 -0.01 -0.04 -0.01 -0.06 -0.01 0.01 0.04 0.02 0.05 11 1 -0.10 -0.02 0.06 -0.25 -0.24 0.04 0.28 -0.01 0.16 12 6 0.02 -0.06 -0.08 -0.06 -0.01 0.04 -0.00 0.00 0.02 13 6 -0.00 -0.02 -0.04 -0.06 0.01 0.02 -0.01 0.04 0.04 14 1 0.02 0.03 -0.10 0.15 0.16 -0.05 0.03 -0.01 0.06 15 1 0.10 0.17 -0.03 0.14 0.11 -0.15 0.08 0.09 -0.01 16 6 0.03 0.14 0.09 0.10 0.01 -0.02 0.01 0.01 -0.02 17 1 0.09 0.03 0.07 0.10 -0.06 0.04 -0.11 -0.07 -0.07 18 1 -0.01 -0.04 -0.01 0.13 0.08 0.02 -0.18 0.04 -0.12 19 6 0.01 0.06 0.05 0.09 0.03 -0.06 0.01 -0.02 -0.06 20 1 -0.09 0.08 0.23 0.10 0.04 -0.15 -0.00 -0.02 -0.01 21 1 -0.04 -0.07 0.11 0.09 -0.10 -0.11 0.07 -0.01 -0.14 22 1 -0.07 0.09 -0.01 0.15 -0.07 0.06 0.05 -0.05 0.02 23 1 -0.01 -0.02 -0.01 0.10 -0.10 -0.10 0.13 -0.09 0.02 24 1 -0.08 -0.38 -0.22 -0.25 0.07 -0.12 0.02 0.06 0.01 25 6 -0.01 -0.04 -0.04 -0.06 -0.01 0.03 -0.01 -0.00 0.02 26 1 -0.03 -0.29 -0.21 -0.22 -0.17 0.25 -0.10 0.02 0.15 27 1 -0.14 0.12 -0.07 -0.06 0.02 -0.05 -0.03 0.07 -0.12 28 1 0.16 -0.07 0.13 -0.02 0.03 0.00 -0.01 -0.03 0.05 29 8 0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.01 0.00 -0.01 30 1 0.02 0.03 0.01 -0.10 -0.09 -0.06 0.11 0.08 0.06 52 53 54 A A A Frequencies -- 1349.3204 1358.5669 1360.6546 Red. masses -- 1.4186 1.3092 1.3109 Frc consts -- 1.5218 1.4237 1.4299 IR Inten -- 1.3155 0.0185 0.0814 Dip. str. -- 3.8895 0.0542 0.2387 Rot. str. -- -1.7493 -0.5015 -1.2714 E-M angle -- 104.1493 116.9397 146.2813 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 0.01 -0.01 0.00 0.00 -0.00 -0.01 0.01 2 1 0.03 0.10 -0.16 -0.00 -0.00 0.02 0.01 0.01 -0.01 3 1 -0.26 0.37 0.18 0.06 -0.06 -0.01 -0.02 0.02 0.02 4 6 0.00 0.05 0.05 0.01 -0.00 -0.01 0.01 0.03 0.02 5 1 -0.20 -0.24 -0.16 -0.06 0.04 0.00 -0.10 -0.15 -0.11 6 6 -0.02 0.05 -0.01 0.00 -0.01 0.02 -0.00 -0.01 0.04 7 6 0.05 0.05 -0.02 0.01 -0.01 0.02 0.01 0.04 -0.03 8 1 0.27 -0.27 0.06 -0.05 0.10 -0.16 0.02 0.09 -0.32 9 6 -0.01 -0.01 0.01 -0.02 -0.03 0.02 -0.05 -0.05 0.03 10 6 -0.05 -0.04 -0.02 0.05 0.01 0.03 0.05 0.00 0.02 11 1 -0.37 -0.16 -0.07 -0.07 0.13 -0.19 -0.07 -0.22 0.21 12 6 -0.01 -0.01 0.03 -0.02 0.01 0.05 0.04 -0.01 -0.06 13 6 0.03 -0.07 -0.00 0.04 -0.05 -0.00 -0.03 0.02 0.00 14 1 0.10 0.07 -0.02 0.05 0.07 -0.05 0.20 0.21 -0.10 15 1 -0.00 0.02 0.03 0.12 0.13 -0.06 0.17 0.18 -0.10 16 6 0.01 -0.00 -0.02 -0.05 0.02 -0.01 -0.02 -0.05 -0.03 17 1 0.15 0.00 0.08 -0.20 -0.04 -0.10 -0.18 -0.02 -0.08 18 1 0.20 0.00 0.10 -0.14 -0.02 -0.07 -0.17 -0.05 -0.08 19 6 0.02 0.04 -0.01 0.03 0.02 -0.04 0.01 0.04 0.02 20 1 0.04 -0.02 -0.06 0.11 -0.05 -0.21 -0.12 0.03 0.23 21 1 0.02 -0.02 -0.02 0.06 -0.02 -0.12 -0.15 0.06 0.27 22 1 -0.11 0.14 0.04 -0.18 0.18 0.02 0.12 -0.11 -0.00 23 1 -0.17 0.15 -0.05 -0.14 0.13 0.00 0.09 -0.09 -0.04 24 1 -0.02 0.00 -0.03 0.38 -0.17 0.07 0.10 0.32 0.21 25 6 -0.01 -0.01 0.01 -0.02 0.05 -0.08 -0.00 0.00 -0.01 26 1 -0.08 -0.01 0.11 -0.25 -0.12 0.28 -0.07 -0.25 -0.13 27 1 -0.01 -0.02 0.04 0.09 -0.18 0.28 0.03 -0.07 0.10 28 1 -0.03 0.08 -0.10 0.09 -0.19 0.28 -0.02 0.04 -0.06 29 8 -0.01 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 30 1 0.11 0.09 0.06 0.02 0.02 0.01 0.04 0.03 0.02 55 56 57 A A A Frequencies -- 1378.6904 1380.9461 1393.8226 Red. masses -- 1.4002 1.4193 1.4165 Frc consts -- 1.5681 1.5947 1.6214 IR Inten -- 1.2905 1.0357 0.7993 Dip. str. -- 3.7342 2.9920 2.2877 Rot. str. -- 0.9046 4.5622 1.6240 E-M angle -- 84.2739 26.4928 42.2004 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.03 -0.02 0.01 0.02 0.00 0.01 0.01 2 1 -0.01 -0.00 -0.06 -0.02 -0.00 0.04 0.00 -0.01 0.03 3 1 -0.13 0.21 0.03 0.08 -0.15 -0.04 -0.03 -0.10 -0.05 4 6 -0.06 0.01 -0.02 0.02 -0.05 -0.02 -0.00 -0.00 0.01 5 1 0.49 -0.07 0.08 -0.19 0.20 0.06 -0.08 -0.02 -0.02 6 6 0.02 0.01 0.04 0.03 -0.00 -0.01 -0.01 -0.00 -0.04 7 6 -0.02 -0.03 0.02 -0.01 0.04 0.01 -0.01 0.05 -0.03 8 1 0.11 -0.03 -0.08 -0.10 0.13 -0.01 -0.03 -0.10 0.29 9 6 -0.03 -0.03 0.01 -0.03 -0.03 0.02 0.06 0.06 -0.03 10 6 -0.09 -0.00 -0.05 -0.02 0.02 -0.00 -0.00 -0.01 0.01 11 1 0.16 0.06 0.04 -0.06 -0.03 0.07 -0.05 -0.23 0.26 12 6 0.01 0.01 -0.03 0.03 -0.02 -0.05 0.04 -0.02 -0.07 13 6 -0.02 0.04 0.01 0.08 -0.06 0.01 -0.00 -0.00 0.02 14 1 0.14 0.10 -0.01 0.09 0.08 -0.03 -0.17 -0.21 0.14 15 1 0.10 0.15 -0.04 0.12 0.13 -0.06 -0.22 -0.21 0.16 16 6 -0.02 -0.02 -0.00 0.00 -0.01 -0.01 -0.01 -0.02 0.05 17 1 0.21 0.02 0.09 0.07 0.07 0.05 -0.01 -0.08 -0.03 18 1 0.36 0.06 0.19 0.08 0.10 -0.02 0.02 -0.02 0.03 19 6 0.04 -0.05 -0.02 -0.04 -0.08 -0.05 0.05 0.00 -0.04 20 1 -0.04 0.02 0.07 -0.09 0.07 0.21 -0.17 0.00 0.29 21 1 -0.03 0.02 0.05 -0.13 0.07 0.16 -0.10 -0.00 0.25 22 1 0.05 0.00 0.03 -0.18 0.18 0.04 0.04 0.04 0.06 23 1 0.13 -0.13 0.08 -0.30 0.30 0.08 0.01 -0.01 0.03 24 1 0.15 0.11 0.13 -0.02 0.21 0.10 -0.07 -0.05 0.01 25 6 -0.02 0.04 -0.05 0.02 -0.01 0.03 -0.03 0.05 -0.06 26 1 0.05 0.18 0.18 0.09 0.46 0.23 -0.20 -0.09 0.27 27 1 0.08 -0.12 0.12 -0.04 0.12 -0.18 0.02 -0.12 0.24 28 1 0.08 -0.12 0.20 -0.05 -0.02 -0.00 0.03 -0.19 0.26 29 8 0.00 -0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 30 1 -0.15 -0.12 -0.08 0.05 0.04 0.03 0.04 0.03 0.02 58 59 60 A A A Frequencies -- 1400.5416 1405.1542 1408.6582 Red. masses -- 1.4439 1.5366 1.4402 Frc consts -- 1.6688 1.7876 1.6837 IR Inten -- 2.5736 2.4060 13.3760 Dip. str. -- 7.3309 6.8309 37.8815 Rot. str. -- 7.4983 2.2041 11.6420 E-M angle -- 37.9301 71.7209 75.6815 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.03 -0.00 0.00 0.02 -0.01 -0.01 -0.06 2 1 -0.01 0.01 0.03 -0.02 -0.00 0.02 0.04 0.01 -0.06 3 1 -0.00 -0.16 -0.04 -0.07 -0.15 -0.06 0.26 0.39 0.16 4 6 0.04 -0.00 0.02 -0.00 -0.05 -0.02 -0.08 0.02 0.01 5 1 -0.37 0.01 -0.09 -0.05 0.36 0.19 0.22 -0.07 0.04 6 6 0.02 0.01 -0.02 0.01 0.06 -0.10 0.05 -0.05 -0.04 7 6 0.02 0.04 -0.07 0.01 -0.03 0.06 0.08 0.04 0.02 8 1 0.03 -0.03 0.06 0.02 -0.14 0.44 -0.24 0.16 0.19 9 6 -0.00 -0.02 0.02 0.01 0.00 0.05 0.02 0.02 0.01 10 6 -0.05 0.01 -0.03 -0.03 -0.04 -0.00 0.02 0.02 0.01 11 1 0.04 -0.19 0.21 -0.01 0.18 -0.19 -0.34 -0.15 -0.05 12 6 -0.00 -0.03 0.04 0.01 0.03 -0.01 0.01 -0.02 -0.02 13 6 -0.04 0.04 0.01 -0.01 -0.01 -0.03 0.00 -0.02 -0.02 14 1 -0.04 -0.04 0.02 0.08 0.08 0.02 -0.14 -0.15 0.10 15 1 0.12 0.15 -0.03 -0.00 -0.01 0.07 0.06 0.04 -0.03 16 6 -0.08 0.06 -0.01 -0.04 -0.08 -0.06 -0.06 0.01 -0.01 17 1 0.26 0.05 0.12 0.22 0.03 0.13 0.06 0.00 0.01 18 1 0.08 0.02 0.05 -0.02 -0.01 -0.04 -0.19 -0.03 -0.08 19 6 -0.03 -0.06 0.05 0.01 0.06 0.05 -0.04 -0.01 0.04 20 1 0.06 -0.11 -0.14 0.03 -0.00 -0.09 0.07 0.02 -0.06 21 1 0.03 -0.04 -0.02 -0.07 0.06 0.14 -0.13 0.05 0.18 22 1 0.27 -0.27 -0.02 -0.03 0.06 -0.00 0.05 -0.03 -0.01 23 1 0.04 -0.03 -0.01 0.03 -0.06 0.01 -0.14 0.12 0.01 24 1 0.38 -0.25 0.02 0.18 0.31 0.23 0.16 -0.05 0.05 25 6 0.03 0.02 -0.04 0.01 0.01 -0.01 0.03 -0.00 -0.01 26 1 0.21 0.14 -0.14 0.00 -0.17 -0.15 0.10 0.03 -0.15 27 1 0.07 -0.04 0.00 0.09 -0.14 0.19 0.00 0.02 0.03 28 1 0.12 -0.08 0.14 -0.04 0.09 -0.14 -0.01 -0.02 -0.02 29 8 -0.00 0.00 -0.02 -0.00 0.00 -0.01 0.01 -0.01 0.04 30 1 0.13 0.11 0.07 0.08 0.07 0.04 -0.26 -0.22 -0.13 61 62 63 A A A Frequencies -- 1421.4006 1485.8931 1488.5967 Red. masses -- 1.2980 1.0862 1.0925 Frc consts -- 1.5451 1.4130 1.4264 IR Inten -- 15.9968 0.4352 3.8248 Dip. str. -- 44.8978 1.1684 10.2503 Rot. str. -- -16.1193 0.4812 -0.5664 E-M angle -- 100.9302 62.9545 101.7069 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.01 -0.04 0.00 -0.00 -0.00 0.00 0.00 -0.00 2 1 0.03 0.03 -0.05 0.00 0.00 -0.01 0.00 -0.00 0.00 3 1 0.62 0.37 0.23 0.01 0.03 0.02 0.01 0.00 -0.00 4 6 0.10 -0.03 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 5 1 -0.35 0.18 -0.02 -0.00 -0.03 -0.02 0.03 -0.01 0.01 6 6 -0.03 0.04 -0.01 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 7 6 -0.04 -0.01 -0.01 -0.00 0.00 -0.01 0.00 0.01 0.00 8 1 0.13 -0.13 -0.01 0.00 -0.01 -0.00 -0.02 0.00 0.01 9 6 -0.00 -0.01 0.00 0.01 0.01 0.03 0.00 0.00 -0.02 10 6 -0.01 -0.02 0.00 0.01 -0.05 0.01 0.01 -0.03 0.01 11 1 0.19 0.07 0.05 -0.01 -0.01 -0.00 -0.02 -0.01 0.01 12 6 0.00 -0.00 0.00 -0.00 0.03 -0.00 0.00 0.01 -0.01 13 6 -0.01 0.01 0.01 -0.02 -0.01 -0.05 0.01 0.00 0.02 14 1 0.05 0.06 -0.04 -0.18 0.05 -0.17 0.05 -0.06 0.09 15 1 -0.03 -0.03 0.04 0.06 -0.15 -0.19 -0.04 0.06 0.09 16 6 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.00 0.01 17 1 0.02 0.02 0.03 -0.16 0.37 0.16 -0.09 0.19 0.09 18 1 0.08 0.03 0.01 0.10 0.29 -0.31 0.03 0.15 -0.17 19 6 0.02 0.01 -0.01 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 20 1 -0.01 0.05 0.07 -0.13 -0.21 -0.02 -0.06 -0.08 0.00 21 1 -0.02 0.05 -0.08 0.15 -0.17 0.10 0.04 -0.06 0.08 22 1 -0.00 -0.02 0.00 0.28 0.24 0.21 -0.15 -0.13 -0.11 23 1 0.07 -0.05 -0.02 -0.06 -0.11 0.41 0.01 0.08 -0.22 24 1 -0.01 0.03 0.02 -0.00 -0.00 -0.00 -0.02 0.00 0.00 25 6 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.07 0.00 0.02 26 1 -0.04 -0.03 0.05 -0.00 -0.01 -0.01 -0.02 -0.01 0.01 27 1 0.02 -0.04 0.04 -0.00 0.01 -0.01 0.38 -0.33 -0.33 28 1 0.01 -0.01 0.03 0.00 -0.01 0.01 0.51 0.31 0.05 29 8 0.00 -0.01 0.04 -0.00 -0.00 0.00 0.00 -0.00 0.00 30 1 -0.22 -0.20 -0.11 -0.01 -0.01 -0.00 -0.01 -0.01 -0.01 64 65 66 A A A Frequencies -- 1498.7256 1499.7756 1515.4915 Red. masses -- 1.0962 1.0940 1.0916 Frc consts -- 1.4507 1.4498 1.4771 IR Inten -- 11.7085 12.8594 3.9720 Dip. str. -- 31.1664 34.2059 10.4559 Rot. str. -- -3.7384 -2.0727 0.4455 E-M angle -- 111.9363 111.1542 76.1234 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 2 1 0.00 -0.00 0.01 0.00 -0.01 0.01 -0.00 0.01 -0.01 3 1 0.08 0.00 0.01 -0.02 -0.05 -0.02 -0.05 -0.00 -0.00 4 6 0.01 -0.00 -0.00 0.00 0.01 0.01 0.00 -0.00 0.00 5 1 -0.03 0.01 -0.01 -0.00 -0.04 -0.02 -0.03 0.01 -0.00 6 6 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 7 6 -0.00 0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 8 1 -0.01 0.01 -0.02 -0.01 -0.01 -0.01 0.01 0.00 0.01 9 6 -0.01 -0.01 -0.03 -0.01 -0.01 -0.05 0.02 0.01 0.04 10 6 0.01 0.05 -0.00 0.01 -0.03 0.01 -0.00 0.03 -0.01 11 1 -0.01 0.01 -0.02 -0.00 -0.02 -0.01 0.00 -0.01 -0.00 12 6 -0.00 0.04 -0.00 -0.00 -0.05 0.02 0.00 -0.05 0.01 13 6 -0.01 -0.02 -0.04 -0.01 -0.00 -0.03 -0.01 -0.01 -0.03 14 1 0.20 -0.06 0.19 0.28 -0.13 0.31 -0.26 0.10 -0.26 15 1 -0.06 0.19 0.22 -0.11 0.25 0.34 0.08 -0.24 -0.28 16 6 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 17 1 0.11 -0.32 -0.16 -0.10 0.20 0.08 0.07 -0.20 -0.09 18 1 -0.11 -0.25 0.25 0.04 0.15 -0.18 -0.06 -0.15 0.16 19 6 -0.01 0.01 -0.01 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 20 1 -0.16 -0.27 -0.04 0.23 0.35 0.03 0.19 0.32 0.05 21 1 0.19 -0.21 0.12 -0.24 0.28 -0.20 -0.23 0.25 -0.16 22 1 0.22 0.24 0.18 0.18 0.14 0.12 0.15 0.15 0.11 23 1 -0.08 -0.08 0.35 -0.03 -0.08 0.24 -0.04 -0.06 0.23 24 1 -0.02 0.01 -0.01 -0.00 -0.03 -0.02 -0.01 -0.01 0.01 25 6 -0.02 -0.01 0.02 0.00 0.00 0.00 -0.04 0.00 0.01 26 1 -0.01 0.01 -0.02 -0.00 -0.02 -0.01 -0.01 0.00 -0.00 27 1 0.10 -0.07 -0.13 -0.00 -0.00 0.00 0.20 -0.17 -0.17 28 1 0.14 0.12 -0.02 -0.00 0.00 -0.00 0.26 0.16 0.03 29 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 30 1 -0.02 -0.01 -0.01 0.01 0.01 0.01 0.02 0.02 0.01 67 68 69 A A A Frequencies -- 2195.2310 2961.5928 3004.2532 Red. masses -- 2.2976 1.0821 1.0688 Frc consts -- 6.5236 5.5922 5.6837 IR Inten -- 47.2704 57.7505 11.4104 Dip. str. -- 85.9047 77.7924 15.1521 Rot. str. -- 0.4158 -12.7605 -1.1761 E-M angle -- 89.8140 100.1003 98.7073 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.12 -0.10 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 1 -0.32 0.68 0.63 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 1 0.02 0.03 -0.06 0.01 0.03 -0.06 -0.00 -0.00 0.01 4 6 -0.00 0.00 -0.00 0.02 0.04 -0.07 -0.00 0.00 0.00 5 1 0.01 0.00 -0.01 -0.22 -0.46 0.85 0.00 0.00 -0.01 6 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 7 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.02 0.03 0.03 8 1 -0.00 -0.00 -0.00 0.03 0.03 0.01 0.01 0.01 0.00 9 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 10 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 11 1 0.01 -0.00 -0.00 0.03 -0.05 -0.04 0.23 -0.39 -0.34 12 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 13 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.01 -0.05 14 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 -0.01 -0.01 15 1 -0.00 -0.00 0.00 0.01 -0.00 0.01 -0.01 0.01 -0.01 16 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 17 1 -0.00 0.00 0.00 0.02 0.02 -0.04 -0.01 -0.01 0.02 18 1 0.00 -0.00 0.00 -0.01 0.01 0.01 0.02 -0.03 -0.02 19 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.01 0.01 20 1 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.09 0.05 -0.06 21 1 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.09 0.08 0.03 22 1 -0.00 -0.00 -0.00 0.02 0.02 -0.03 -0.18 -0.23 0.44 23 1 0.00 -0.00 0.00 -0.01 -0.01 0.00 0.36 0.36 0.11 24 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.04 0.07 25 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 26 1 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.20 0.12 -0.13 27 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.03 0.03 0.01 28 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.03 -0.04 -0.04 29 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 30 1 -0.02 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 70 71 72 A A A Frequencies -- 3005.4819 3006.7232 3010.5641 Red. masses -- 1.0627 1.0607 1.0674 Frc consts -- 5.6560 5.6495 5.6999 IR Inten -- 16.9375 38.6301 13.7945 Dip. str. -- 22.4824 51.2554 18.2795 Rot. str. -- -0.2263 5.4708 -5.1807 E-M angle -- 92.3938 81.4010 115.8673 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 1 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.01 0.03 4 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 5 1 -0.00 -0.00 0.00 -0.01 -0.01 0.03 0.01 0.01 -0.02 6 6 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 7 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.02 0.02 8 1 0.01 0.01 0.00 0.08 0.09 0.03 0.02 0.02 0.01 9 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.01 10 6 0.00 0.01 -0.00 -0.00 0.06 -0.02 -0.00 0.00 -0.00 11 1 -0.04 0.06 0.05 -0.01 0.01 0.01 0.16 -0.27 -0.23 12 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.05 0.00 13 6 0.00 0.00 0.01 0.00 -0.00 0.01 0.01 0.01 0.03 14 1 -0.01 0.01 0.01 -0.03 0.06 0.05 0.05 -0.08 -0.07 15 1 -0.01 0.00 -0.00 0.03 -0.02 0.02 -0.06 0.04 -0.04 16 6 0.01 0.01 -0.02 -0.00 -0.00 0.00 0.01 0.01 -0.02 17 1 -0.03 -0.04 0.07 -0.23 -0.30 0.57 -0.01 -0.02 0.04 18 1 0.02 -0.03 -0.03 0.26 -0.43 -0.38 0.01 -0.02 -0.02 19 6 0.02 -0.01 0.01 0.02 -0.01 0.01 -0.01 0.01 -0.01 20 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.29 0.17 -0.18 21 1 -0.02 -0.02 -0.01 -0.00 -0.00 -0.00 0.40 0.39 0.15 22 1 0.03 0.04 -0.08 0.03 0.04 -0.07 0.10 0.13 -0.24 23 1 -0.08 -0.08 -0.03 -0.04 -0.04 -0.01 -0.22 -0.22 -0.07 24 1 -0.10 -0.12 0.24 0.03 0.03 -0.06 -0.11 -0.14 0.27 25 6 -0.06 -0.00 0.02 0.01 -0.00 -0.00 0.00 0.00 -0.00 26 1 -0.21 0.12 -0.13 -0.18 0.11 -0.12 0.16 -0.09 0.10 27 1 0.44 0.45 0.16 -0.08 -0.08 -0.03 -0.03 -0.03 -0.01 28 1 0.25 -0.43 -0.37 -0.05 0.09 0.08 -0.01 0.02 0.02 29 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 73 74 75 A A A Frequencies -- 3015.9445 3021.2040 3027.5795 Red. masses -- 1.0671 1.0738 1.0797 Frc consts -- 5.7189 5.7746 5.8313 IR Inten -- 25.2687 183.0538 187.1333 Dip. str. -- 33.4246 241.7164 246.5829 Rot. str. -- -14.3836 20.5331 10.3823 E-M angle -- 167.7810 75.3708 85.2591 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 3 1 0.00 0.01 -0.02 -0.00 -0.00 0.01 0.00 0.01 -0.02 4 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 5 1 0.01 0.01 -0.03 -0.01 -0.03 0.04 -0.00 -0.00 0.00 6 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 7 6 -0.01 0.01 0.01 0.02 -0.04 -0.03 0.00 -0.00 -0.00 8 1 -0.11 -0.10 -0.04 -0.04 -0.04 -0.02 -0.00 -0.00 -0.00 9 6 -0.00 -0.02 -0.05 -0.00 -0.01 -0.02 0.00 -0.01 -0.02 10 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.00 11 1 0.10 -0.18 -0.15 -0.25 0.42 0.37 -0.01 0.02 0.02 12 6 -0.00 -0.01 0.00 -0.01 -0.04 0.00 0.01 0.02 0.00 13 6 0.00 0.00 0.01 -0.00 -0.00 -0.02 -0.01 -0.01 -0.02 14 1 -0.29 0.48 0.40 -0.11 0.19 0.16 -0.11 0.19 0.16 15 1 0.33 -0.20 0.21 0.12 -0.07 0.08 0.10 -0.06 0.06 16 6 -0.01 -0.02 0.03 0.01 0.01 -0.02 0.01 0.02 -0.03 17 1 0.02 0.03 -0.05 0.03 0.03 -0.06 -0.06 -0.07 0.14 18 1 -0.01 0.01 0.01 -0.01 0.02 0.02 0.07 -0.11 -0.10 19 6 -0.00 0.00 -0.00 0.02 -0.01 0.01 -0.04 0.03 -0.03 20 1 -0.06 0.03 -0.03 -0.21 0.12 -0.14 0.07 -0.04 0.04 21 1 0.08 0.08 0.03 0.32 0.31 0.11 -0.14 -0.14 -0.05 22 1 0.03 0.04 -0.08 -0.06 -0.09 0.17 -0.06 -0.07 0.14 23 1 -0.08 -0.07 -0.02 0.12 0.12 0.04 0.13 0.14 0.05 24 1 0.14 0.18 -0.35 -0.09 -0.12 0.22 -0.17 -0.22 0.41 25 6 -0.01 0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 26 1 0.05 -0.03 0.03 -0.18 0.11 -0.12 0.53 -0.31 0.33 27 1 0.06 0.06 0.02 -0.10 -0.10 -0.03 0.03 0.03 0.01 28 1 0.05 -0.09 -0.08 -0.03 0.05 0.05 0.02 -0.03 -0.03 29 8 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 30 1 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 76 77 78 A A A Frequencies -- 3035.1066 3040.1295 3043.2960 Red. masses -- 1.0780 1.1048 1.1034 Frc consts -- 5.8508 6.0161 6.0212 IR Inten -- 101.5919 1.5671 82.6136 Dip. str. -- 133.5342 2.0564 108.2966 Rot. str. -- 4.1159 -7.4620 -35.6575 E-M angle -- 74.8459 100.2794 98.2768 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 3 1 0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.01 4 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 5 1 0.01 0.02 -0.03 -0.00 0.00 0.00 -0.00 -0.01 0.02 6 6 0.02 0.02 0.01 0.00 0.00 -0.00 0.01 0.01 0.00 7 6 -0.01 0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 8 1 -0.20 -0.20 -0.07 -0.02 -0.02 -0.01 -0.08 -0.08 -0.03 9 6 0.00 -0.01 -0.02 -0.00 -0.00 0.00 -0.01 0.01 -0.00 10 6 -0.00 -0.01 0.01 0.03 -0.01 -0.05 0.03 -0.01 -0.05 11 1 0.09 -0.15 -0.13 0.00 -0.00 -0.00 -0.00 0.01 0.00 12 6 0.01 0.03 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 13 6 0.00 0.00 0.02 -0.03 -0.03 0.02 -0.01 -0.00 0.00 14 1 -0.10 0.17 0.14 -0.00 -0.00 0.00 0.02 -0.03 -0.03 15 1 0.07 -0.04 0.04 -0.00 0.00 -0.00 0.11 -0.06 0.08 16 6 0.01 0.02 -0.04 0.00 0.00 0.00 -0.00 -0.00 -0.00 17 1 0.05 0.06 -0.11 -0.13 -0.19 0.34 -0.14 -0.21 0.36 18 1 -0.02 0.04 0.04 -0.19 0.32 0.27 -0.20 0.34 0.28 19 6 0.03 -0.02 0.02 0.00 -0.00 0.00 0.00 -0.00 -0.00 20 1 0.10 -0.06 0.06 0.01 -0.01 0.01 -0.08 0.05 -0.05 21 1 -0.24 -0.24 -0.09 0.00 0.00 -0.00 -0.02 -0.02 -0.01 22 1 0.07 0.09 -0.17 0.10 0.14 -0.29 0.01 0.01 -0.03 23 1 -0.11 -0.11 -0.04 0.22 0.22 0.08 0.05 0.05 0.02 24 1 -0.17 -0.23 0.44 -0.00 -0.00 0.00 -0.00 -0.00 0.00 25 6 0.02 0.00 -0.01 0.01 0.05 0.03 -0.01 -0.06 -0.03 26 1 -0.32 0.19 -0.20 -0.01 0.00 -0.00 -0.00 0.00 -0.00 27 1 -0.16 -0.16 -0.06 -0.31 -0.29 -0.10 0.34 0.32 0.11 28 1 -0.10 0.16 0.14 0.19 -0.30 -0.26 -0.22 0.35 0.31 29 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 30 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 79 80 81 A A A Frequencies -- 3043.9994 3048.4416 3050.8784 Red. masses -- 1.1037 1.0853 1.1016 Frc consts -- 6.0256 5.9425 6.0411 IR Inten -- 99.8421 60.8764 49.3929 Dip. str. -- 130.8509 79.6670 64.5873 Rot. str. -- 1.2557 1.1605 7.4186 E-M angle -- 89.7324 87.4686 87.2886 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 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 3 1 0.01 0.02 -0.04 -0.00 -0.00 0.01 0.01 0.04 -0.09 4 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 1 -0.01 -0.01 0.02 0.01 0.02 -0.04 0.00 0.01 -0.01 6 6 0.00 0.00 0.00 -0.05 -0.05 -0.02 0.00 0.00 0.00 7 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 8 1 -0.05 -0.05 -0.02 0.62 0.62 0.22 -0.00 -0.00 -0.00 9 6 -0.00 0.00 0.00 0.01 -0.02 -0.01 0.01 -0.01 0.00 10 6 0.02 -0.00 -0.03 0.01 -0.01 -0.01 0.00 -0.00 -0.00 11 1 0.00 -0.01 -0.01 0.02 -0.03 -0.03 0.02 -0.03 -0.02 12 6 -0.01 0.00 -0.01 0.01 0.01 0.00 -0.08 0.00 -0.04 13 6 0.05 0.06 -0.03 0.00 0.00 0.00 -0.01 -0.01 0.01 14 1 0.00 -0.00 -0.00 -0.12 0.20 0.17 -0.05 0.09 0.08 15 1 0.01 -0.00 0.00 -0.03 0.01 -0.02 -0.12 0.07 -0.08 16 6 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 17 1 -0.09 -0.13 0.23 0.01 0.02 -0.04 -0.00 -0.00 0.00 18 1 -0.11 0.19 0.16 -0.09 0.15 0.13 -0.01 0.02 0.01 19 6 0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 20 1 0.12 -0.08 0.08 -0.01 0.01 -0.00 0.59 -0.38 0.38 21 1 0.03 0.03 0.01 -0.06 -0.06 -0.02 0.33 0.35 0.11 22 1 -0.19 -0.25 0.52 0.00 0.01 -0.01 0.03 0.04 -0.08 23 1 -0.42 -0.42 -0.16 -0.05 -0.05 -0.02 0.07 0.07 0.03 24 1 -0.01 -0.01 0.02 -0.03 -0.04 0.08 -0.02 -0.02 0.05 25 6 0.01 0.02 0.01 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 26 1 -0.00 0.00 -0.00 -0.07 0.04 -0.05 -0.01 0.01 -0.01 27 1 -0.14 -0.13 -0.04 -0.01 -0.01 -0.00 0.07 0.07 0.02 28 1 0.07 -0.11 -0.10 -0.04 0.07 0.06 -0.05 0.08 0.07 29 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 30 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 82 83 84 A A A Frequencies -- 3053.3561 3094.7176 3812.0810 Red. masses -- 1.0991 1.0841 1.0662 Frc consts -- 6.0373 6.1171 9.1289 IR Inten -- 70.1870 46.8883 32.2325 Dip. str. -- 91.7037 60.4437 33.7318 Rot. str. -- 26.1073 -8.4397 0.4894 E-M angle -- 82.0674 93.6492 89.7516 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.01 0.01 0.03 -0.07 -0.00 0.00 -0.00 2 1 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 3 1 0.02 0.06 -0.12 -0.12 -0.41 0.88 -0.00 -0.00 0.01 4 6 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 5 1 0.01 0.01 -0.02 -0.01 -0.03 0.05 0.00 0.00 -0.00 6 6 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 7 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 8 1 0.13 0.12 0.04 0.01 0.01 0.00 0.00 -0.00 -0.00 9 6 -0.07 0.05 -0.01 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 10 6 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 11 1 0.01 -0.02 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 6 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.00 0.00 -0.00 13 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 14 1 0.17 -0.30 -0.27 0.01 -0.02 -0.01 -0.00 0.00 0.00 15 1 0.62 -0.35 0.42 0.09 -0.05 0.06 0.00 -0.00 -0.00 16 6 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 17 1 0.02 0.03 -0.06 -0.00 -0.00 0.01 0.00 0.00 -0.00 18 1 0.02 -0.03 -0.02 -0.00 0.01 0.01 -0.00 0.00 0.00 19 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 20 1 0.13 -0.09 0.09 0.10 -0.06 0.06 0.00 -0.00 0.00 21 1 0.05 0.05 0.02 0.02 0.02 0.01 -0.00 -0.00 0.00 22 1 0.01 0.01 -0.03 -0.00 -0.00 0.01 0.00 0.00 -0.00 23 1 0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 24 1 -0.03 -0.04 0.07 -0.00 -0.00 0.01 -0.00 -0.00 0.00 25 6 0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 26 1 -0.02 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 27 1 -0.04 -0.04 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 28 1 0.02 -0.02 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 29 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.03 -0.05 30 1 0.00 -0.00 0.00 -0.00 0.00 -0.02 -0.18 -0.46 0.87 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 2.01410 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 8 and mass 15.99491 Atom 30 has atomic number 1 and mass 1.00783 Molecular mass: 167.14204 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1119.224862267.672962300.52116 X 0.99999 0.00435 -0.00170 Y -0.00458 0.98399 -0.17815 Z 0.00090 0.17816 0.98400 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07739 0.03820 0.03765 Rotational constants (GHZ): 1.61249 0.79586 0.78449 Zero-point vibrational energy 715761.9 (Joules/Mol) 171.07121 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 118.82 212.36 296.25 388.34 441.42 (Kelvin) 475.19 497.68 547.82 601.16 644.05 651.50 696.44 739.67 917.24 944.56 973.10 1046.70 1119.76 1157.06 1187.97 1235.60 1293.59 1297.30 1313.87 1320.63 1350.89 1372.36 1409.54 1429.98 1455.05 1502.37 1507.99 1514.83 1552.20 1556.33 1607.07 1614.11 1627.20 1628.50 1638.51 1642.40 1725.25 1759.90 1786.36 1833.24 1880.89 1888.56 1909.37 1916.16 1922.62 1939.52 1941.37 1954.67 1957.68 1983.63 1986.87 2005.40 2015.07 2021.70 2026.74 2045.08 2137.87 2141.76 2156.33 2157.84 2180.45 3158.45 4261.07 4322.45 4324.22 4326.00 4331.53 4339.27 4346.84 4356.01 4366.84 4374.07 4378.62 4379.64 4386.03 4389.53 4393.10 4452.61 5484.73 Zero-point correction= 0.272619 (Hartree/Particle) Thermal correction to Energy= 0.282346 Thermal correction to Enthalpy= 0.283290 Thermal correction to Gibbs Free Energy= 0.238286 Sum of electronic and zero-point Energies= -505.262854 Sum of electronic and thermal Energies= -505.253128 Sum of electronic and thermal Enthalpies= -505.252184 Sum of electronic and thermal Free Energies= -505.297188 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 177.175 42.576 94.719 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.249 Rotational 0.889 2.981 30.147 Vibrational 175.397 36.615 23.323 Vibration 1 0.600 1.961 3.828 Vibration 2 0.617 1.905 2.703 Vibration 3 0.640 1.831 2.080 Vibration 4 0.674 1.729 1.597 Vibration 5 0.697 1.661 1.380 Vibration 6 0.713 1.615 1.259 Vibration 7 0.724 1.584 1.185 Vibration 8 0.750 1.511 1.036 Vibration 9 0.781 1.432 0.899 Vibration 10 0.807 1.366 0.803 Vibration 11 0.811 1.355 0.787 Vibration 12 0.840 1.285 0.699 Vibration 13 0.869 1.219 0.624 Q Log10(Q) Ln(Q) Total Bot 0.249009-109 -109.603785 -252.372042 Total V=0 0.619849D+16 15.792286 36.363083 Vib (Bot) 0.338942-123 -123.469875 -284.299894 Vib (Bot) 1 0.249272D+01 0.396674 0.913375 Vib (Bot) 2 0.137473D+01 0.138216 0.318254 Vib (Bot) 3 0.966189D+00 -0.014938 -0.034396 Vib (Bot) 4 0.716064D+00 -0.145048 -0.333986 Vib (Bot) 5 0.617476D+00 -0.209380 -0.482114 Vib (Bot) 6 0.565642D+00 -0.247458 -0.569794 Vib (Bot) 7 0.534796D+00 -0.271812 -0.625869 Vib (Bot) 8 0.474612D+00 -0.323661 -0.745257 Vib (Bot) 9 0.420938D+00 -0.375782 -0.865269 Vib (Bot) 10 0.383830D+00 -0.415861 -0.957555 Vib (Bot) 11 0.377845D+00 -0.422686 -0.973271 Vib (Bot) 12 0.344314D+00 -0.463046 -1.066202 Vib (Bot) 13 0.315672D+00 -0.500764 -1.153052 Vib (V=0) 0.843716D+02 1.926196 4.435231 Vib (V=0) 1 0.304237D+01 0.483212 1.112638 Vib (V=0) 2 0.196283D+01 0.292883 0.674387 Vib (V=0) 3 0.158790D+01 0.200822 0.462411 Vib (V=0) 4 0.137335D+01 0.137783 0.317256 Vib (V=0) 5 0.129453D+01 0.112112 0.258147 Vib (V=0) 6 0.125495D+01 0.098627 0.227096 Vib (V=0) 7 0.123213D+01 0.090655 0.208740 Vib (V=0) 8 0.118939D+01 0.075324 0.173440 Vib (V=0) 9 0.115360D+01 0.062054 0.142885 Vib (V=0) 10 0.113034D+01 0.053208 0.122516 Vib (V=0) 11 0.112671D+01 0.051813 0.119303 Vib (V=0) 12 0.110708D+01 0.044181 0.101730 Vib (V=0) 13 0.109131D+01 0.037949 0.087380 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.849342D+08 7.929082 18.257387 Rotational 0.864983D+06 5.937008 13.670465 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000108026 0.000090870 0.000016845 2 1 -0.000016120 -0.000004020 -0.000010411 3 1 -0.000013144 -0.000019300 0.000001497 4 6 -0.000026423 -0.000009656 -0.000053294 5 1 0.000001350 -0.000010458 0.000022374 6 6 -0.000027903 0.000013462 -0.000009297 7 6 0.000020162 0.000010937 0.000011845 8 1 -0.000003457 0.000011838 -0.000004276 9 6 -0.000009852 -0.000007706 0.000002391 10 6 0.000019570 -0.000000599 0.000003540 11 1 -0.000001926 0.000001849 0.000006242 12 6 -0.000007290 -0.000008335 0.000000641 13 6 0.000002381 -0.000001589 0.000000887 14 1 -0.000004266 0.000008573 0.000000401 15 1 0.000012244 -0.000012745 0.000002306 16 6 0.000010456 0.000001162 0.000001893 17 1 -0.000001652 -0.000003877 -0.000003243 18 1 -0.000009271 0.000001947 0.000005236 19 6 -0.000003463 -0.000004455 0.000001070 20 1 0.000004583 0.000001325 0.000001689 21 1 -0.000001670 0.000001494 -0.000001050 22 1 0.000001754 0.000001649 0.000003728 23 1 -0.000005275 -0.000002907 0.000005385 24 1 0.000001801 -0.000002152 0.000000549 25 6 0.000001135 -0.000000394 -0.000000252 26 1 -0.000000986 -0.000001614 0.000001352 27 1 0.000002498 -0.000005913 -0.000001757 28 1 0.000000807 0.000005237 0.000004047 29 8 -0.000057341 -0.000050810 0.000015771 30 1 0.000003272 -0.000003813 -0.000026107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108026 RMS 0.000019931 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000079110 RMS 0.000007719 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 --- 0.00254 0.00269 0.00891 0.00925 0.00969 Eigenvalues --- 0.01033 0.01054 0.01493 0.02053 0.02066 Eigenvalues --- 0.03017 0.03069 0.03098 0.03693 0.03792 Eigenvalues --- 0.03847 0.03980 0.03994 0.04011 0.04021 Eigenvalues --- 0.04104 0.04298 0.04376 0.04866 0.05111 Eigenvalues --- 0.05209 0.05264 0.05936 0.05985 0.06211 Eigenvalues --- 0.06250 0.06749 0.06757 0.06826 0.06868 Eigenvalues --- 0.06938 0.07010 0.07562 0.07620 0.07685 Eigenvalues --- 0.07941 0.07946 0.08099 0.08102 0.09403 Eigenvalues --- 0.10004 0.10613 0.13393 0.16580 0.17379 Eigenvalues --- 0.17723 0.19965 0.20453 0.20977 0.21441 Eigenvalues --- 0.21573 0.23281 0.23938 0.24572 0.24812 Eigenvalues --- 0.25896 0.26193 0.26378 0.28454 0.29853 Eigenvalues --- 0.31037 0.31467 0.32043 0.32139 0.32230 Eigenvalues --- 0.32289 0.32367 0.32403 0.32431 0.32469 Eigenvalues --- 0.32892 0.32976 0.33005 0.33125 0.33287 Eigenvalues --- 0.33466 0.33618 0.36317 0.52309 Angle between quadratic step and forces= 75.12 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032332 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06988 0.00000 0.00000 0.00003 0.00003 2.06992 R2 2.05452 0.00001 0.00000 0.00004 0.00004 2.05456 R3 2.88125 0.00002 0.00000 0.00015 0.00015 2.88140 R4 2.70033 -0.00008 0.00000 -0.00035 -0.00035 2.69998 R5 2.07368 -0.00002 0.00000 -0.00009 -0.00009 2.07359 R6 2.91332 0.00002 0.00000 0.00006 0.00006 2.91338 R7 2.91450 -0.00002 0.00000 -0.00008 -0.00008 2.91441 R8 2.06006 0.00000 0.00000 0.00002 0.00002 2.06008 R9 2.90376 0.00001 0.00000 0.00005 0.00005 2.90381 R10 2.90311 -0.00002 0.00000 -0.00007 -0.00007 2.90304 R11 2.06467 -0.00001 0.00000 -0.00001 -0.00001 2.06466 R12 2.90573 0.00000 0.00000 0.00002 0.00002 2.90574 R13 2.90298 -0.00000 0.00000 0.00001 0.00001 2.90298 R14 2.06399 0.00001 0.00000 0.00002 0.00002 2.06402 R15 2.06142 0.00002 0.00000 0.00004 0.00004 2.06147 R16 2.90198 -0.00001 0.00000 -0.00002 -0.00002 2.90196 R17 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R18 2.06426 0.00001 0.00000 0.00003 0.00003 2.06429 R19 2.90239 -0.00000 0.00000 -0.00000 -0.00000 2.90239 R20 2.90229 -0.00000 0.00000 -0.00001 -0.00001 2.90228 R21 2.06179 0.00000 0.00000 0.00000 0.00000 2.06179 R22 2.06426 0.00000 0.00000 0.00000 0.00000 2.06426 R23 2.90246 -0.00000 0.00000 -0.00000 -0.00000 2.90245 R24 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R25 2.06441 0.00000 0.00000 0.00001 0.00001 2.06442 R26 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R27 2.90204 -0.00000 0.00000 0.00001 0.00001 2.90204 R28 2.90227 -0.00000 0.00000 -0.00001 -0.00001 2.90226 R29 2.06305 -0.00000 0.00000 0.00000 0.00000 2.06305 R30 2.06465 0.00000 0.00000 0.00001 0.00001 2.06466 R31 2.06446 0.00001 0.00000 0.00002 0.00002 2.06447 R32 1.81631 0.00002 0.00000 0.00003 0.00003 1.81634 A1 1.87313 0.00000 0.00000 -0.00014 -0.00014 1.87299 A2 1.90584 -0.00002 0.00000 -0.00028 -0.00028 1.90556 A3 1.92439 0.00000 0.00000 0.00017 0.00017 1.92456 A4 1.95053 -0.00002 0.00000 -0.00015 -0.00015 1.95038 A5 1.83326 0.00001 0.00000 0.00023 0.00023 1.83349 A6 1.97342 0.00003 0.00000 0.00018 0.00018 1.97360 A7 1.85294 -0.00000 0.00000 -0.00003 -0.00003 1.85291 A8 1.99005 0.00001 0.00000 0.00003 0.00003 1.99008 A9 1.96425 -0.00001 0.00000 -0.00009 -0.00009 1.96416 A10 1.87855 -0.00000 0.00000 0.00001 0.00001 1.87856 A11 1.87178 0.00001 0.00000 0.00013 0.00013 1.87190 A12 1.90016 -0.00000 0.00000 -0.00003 -0.00003 1.90013 A13 1.90412 0.00000 0.00000 0.00002 0.00002 1.90414 A14 1.93202 -0.00001 0.00000 -0.00005 -0.00005 1.93197 A15 1.89586 0.00000 0.00000 0.00002 0.00002 1.89588 A16 1.91351 0.00000 0.00000 0.00003 0.00003 1.91354 A17 1.91607 -0.00001 0.00000 -0.00008 -0.00008 1.91599 A18 1.90216 0.00000 0.00000 0.00005 0.00005 1.90222 A19 1.90691 -0.00000 0.00000 0.00002 0.00002 1.90693 A20 1.93288 0.00001 0.00000 0.00010 0.00010 1.93298 A21 1.89810 -0.00000 0.00000 -0.00001 -0.00001 1.89810 A22 1.91293 -0.00000 0.00000 -0.00005 -0.00005 1.91288 A23 1.91130 0.00000 0.00000 -0.00000 -0.00000 1.91130 A24 1.90156 -0.00000 0.00000 -0.00006 -0.00006 1.90150 A25 1.90866 -0.00000 0.00000 -0.00002 -0.00002 1.90865 A26 1.93388 0.00000 0.00000 -0.00002 -0.00002 1.93387 A27 1.91723 -0.00000 0.00000 -0.00001 -0.00001 1.91722 A28 1.86020 0.00000 0.00000 0.00008 0.00008 1.86027 A29 1.91919 0.00000 0.00000 0.00001 0.00001 1.91920 A30 1.92392 -0.00000 0.00000 -0.00005 -0.00005 1.92387 A31 1.91950 0.00000 0.00000 -0.00000 -0.00000 1.91950 A32 1.91824 0.00000 0.00000 0.00004 0.00004 1.91828 A33 1.91699 -0.00000 0.00000 -0.00001 -0.00001 1.91698 A34 1.86886 0.00000 0.00000 0.00004 0.00004 1.86891 A35 1.92085 0.00000 0.00000 -0.00002 -0.00002 1.92083 A36 1.91889 -0.00000 0.00000 -0.00004 -0.00004 1.91885 A37 1.91502 -0.00000 0.00000 -0.00001 -0.00001 1.91500 A38 1.93512 -0.00000 0.00000 0.00002 0.00002 1.93514 A39 1.90890 0.00000 0.00000 -0.00004 -0.00004 1.90886 A40 1.92307 -0.00000 0.00000 0.00000 0.00000 1.92308 A41 1.91935 -0.00000 0.00000 -0.00001 -0.00001 1.91934 A42 1.86174 0.00000 0.00000 0.00004 0.00004 1.86178 A43 1.91570 0.00000 0.00000 0.00000 0.00000 1.91571 A44 1.91918 -0.00000 0.00000 -0.00002 -0.00002 1.91916 A45 1.91765 0.00000 0.00000 0.00001 0.00001 1.91766 A46 1.92174 -0.00000 0.00000 -0.00003 -0.00003 1.92172 A47 1.91927 -0.00000 0.00000 -0.00003 -0.00003 1.91924 A48 1.86986 0.00000 0.00000 0.00006 0.00006 1.86992 A49 1.90814 0.00000 0.00000 0.00001 0.00001 1.90816 A50 1.91367 0.00000 0.00000 0.00002 0.00002 1.91369 A51 1.90822 -0.00000 0.00000 0.00001 0.00001 1.90824 A52 1.91201 -0.00000 0.00000 -0.00001 -0.00001 1.91200 A53 1.90858 0.00000 0.00000 -0.00002 -0.00002 1.90856 A54 1.91316 0.00000 0.00000 -0.00000 -0.00000 1.91315 A55 1.91013 0.00000 0.00000 -0.00001 -0.00001 1.91012 A56 1.90782 0.00000 0.00000 -0.00002 -0.00002 1.90781 A57 1.91333 -0.00000 0.00000 0.00000 0.00000 1.91334 A58 1.90668 -0.00000 0.00000 0.00002 0.00002 1.90670 A59 1.91195 0.00000 0.00000 -0.00000 -0.00000 1.91195 A60 1.91386 0.00000 0.00000 0.00000 0.00000 1.91386 A61 1.91343 0.00000 0.00000 0.00000 0.00000 1.91343 A62 1.92043 -0.00000 0.00000 -0.00003 -0.00003 1.92040 A63 1.91945 0.00000 0.00000 0.00001 0.00001 1.91946 A64 1.92018 -0.00000 0.00000 -0.00002 -0.00002 1.92016 A65 1.91999 -0.00000 0.00000 -0.00002 -0.00002 1.91997 A66 1.87001 0.00000 0.00000 0.00005 0.00005 1.87006 A67 1.89203 -0.00002 0.00000 -0.00003 -0.00003 1.89201 D1 -1.15332 -0.00001 0.00000 0.00017 0.00017 -1.15316 D2 3.06468 -0.00001 0.00000 0.00015 0.00015 3.06484 D3 0.88931 -0.00001 0.00000 0.00025 0.00025 0.88956 D4 3.06021 0.00001 0.00000 0.00061 0.00061 3.06083 D5 0.99503 0.00001 0.00000 0.00060 0.00060 0.99564 D6 -1.18034 0.00001 0.00000 0.00070 0.00070 -1.17964 D7 0.99602 -0.00000 0.00000 0.00030 0.00030 0.99633 D8 -1.06916 -0.00000 0.00000 0.00029 0.00029 -1.06886 D9 3.03866 -0.00000 0.00000 0.00039 0.00039 3.03905 D10 1.12268 -0.00001 0.00000 -0.00269 -0.00269 1.11999 D11 3.13555 -0.00000 0.00000 -0.00266 -0.00266 3.13289 D12 -1.01636 -0.00000 0.00000 -0.00259 -0.00259 -1.01895 D13 0.90851 0.00001 0.00000 0.00017 0.00017 0.90868 D14 -1.19860 0.00000 0.00000 0.00015 0.00015 -1.19845 D15 2.99674 0.00000 0.00000 0.00010 0.00010 2.99684 D16 -1.14198 0.00000 0.00000 0.00018 0.00018 -1.14180 D17 3.03410 0.00000 0.00000 0.00016 0.00016 3.03426 D18 0.94625 0.00000 0.00000 0.00011 0.00011 0.94636 D19 3.11771 -0.00000 0.00000 0.00004 0.00004 3.11776 D20 1.01061 -0.00000 0.00000 0.00002 0.00002 1.01063 D21 -1.07724 -0.00000 0.00000 -0.00003 -0.00003 -1.07727 D22 -0.89646 0.00000 0.00000 -0.00004 -0.00004 -0.89650 D23 1.21226 0.00000 0.00000 -0.00002 -0.00002 1.21224 D24 -2.98189 0.00000 0.00000 -0.00004 -0.00004 -2.98193 D25 1.13494 -0.00000 0.00000 -0.00005 -0.00005 1.13489 D26 -3.03952 -0.00000 0.00000 -0.00004 -0.00004 -3.03956 D27 -0.95048 -0.00000 0.00000 -0.00005 -0.00005 -0.95054 D28 -3.12041 -0.00000 0.00000 0.00002 0.00002 -3.12039 D29 -1.01168 -0.00000 0.00000 0.00003 0.00003 -1.01165 D30 1.07736 -0.00000 0.00000 0.00001 0.00001 1.07737 D31 3.13776 0.00000 0.00000 -0.00010 -0.00010 3.13767 D32 1.09228 -0.00000 0.00000 -0.00017 -0.00017 1.09211 D33 -1.03766 -0.00000 0.00000 -0.00010 -0.00010 -1.03776 D34 1.03625 -0.00000 0.00000 -0.00011 -0.00011 1.03614 D35 -1.00923 -0.00000 0.00000 -0.00018 -0.00018 -1.00941 D36 -3.13918 -0.00000 0.00000 -0.00011 -0.00011 -3.13929 D37 -1.06136 0.00000 0.00000 -0.00007 -0.00007 -1.06142 D38 -3.10684 -0.00000 0.00000 -0.00014 -0.00014 -3.10698 D39 1.04640 0.00000 0.00000 -0.00007 -0.00007 1.04634 D40 -1.05709 0.00000 0.00000 0.00004 0.00004 -1.05705 D41 -3.11039 -0.00000 0.00000 -0.00003 -0.00003 -3.11042 D42 1.05948 -0.00000 0.00000 0.00000 0.00000 1.05948 D43 1.02367 0.00000 0.00000 0.00003 0.00003 1.02370 D44 -1.02963 -0.00000 0.00000 -0.00004 -0.00004 -1.02967 D45 3.14024 0.00000 0.00000 -0.00001 -0.00001 3.14023 D46 3.11970 0.00000 0.00000 0.00005 0.00005 3.11975 D47 1.06640 -0.00000 0.00000 -0.00002 -0.00002 1.06638 D48 -1.04692 0.00000 0.00000 0.00002 0.00002 -1.04690 D49 1.03803 -0.00000 0.00000 -0.00009 -0.00009 1.03793 D50 -1.09019 0.00000 0.00000 -0.00010 -0.00010 -1.09029 D51 -3.13843 -0.00000 0.00000 -0.00014 -0.00014 -3.13857 D52 -3.14001 0.00000 0.00000 -0.00004 -0.00004 -3.14005 D53 1.01496 0.00000 0.00000 -0.00005 -0.00005 1.01492 D54 -1.03328 -0.00000 0.00000 -0.00008 -0.00008 -1.03336 D55 -1.04894 -0.00000 0.00000 -0.00011 -0.00011 -1.04904 D56 3.10604 0.00000 0.00000 -0.00012 -0.00012 3.10592 D57 1.05779 -0.00000 0.00000 -0.00015 -0.00015 1.05764 D58 -1.05726 -0.00000 0.00000 -0.00004 -0.00004 -1.05730 D59 1.05937 -0.00000 0.00000 -0.00008 -0.00008 1.05929 D60 3.11333 -0.00000 0.00000 -0.00000 -0.00000 3.11333 D61 -3.13994 -0.00000 0.00000 -0.00006 -0.00006 -3.14000 D62 -1.02331 -0.00000 0.00000 -0.00010 -0.00010 -1.02341 D63 1.03065 0.00000 0.00000 -0.00002 -0.00002 1.03063 D64 1.05116 0.00000 0.00000 0.00005 0.00005 1.05121 D65 -3.11540 0.00000 0.00000 0.00001 0.00001 -3.11539 D66 -1.06143 0.00000 0.00000 0.00008 0.00008 -1.06135 D67 1.04112 0.00000 0.00000 0.00006 0.00006 1.04118 D68 3.13753 0.00000 0.00000 0.00007 0.00007 3.13760 D69 -1.04779 0.00000 0.00000 0.00008 0.00008 -1.04771 D70 -3.14067 -0.00000 0.00000 0.00005 0.00005 -3.14062 D71 -1.04426 -0.00000 0.00000 0.00005 0.00005 -1.04421 D72 1.05361 -0.00000 0.00000 0.00006 0.00006 1.05367 D73 -1.09474 0.00000 0.00000 0.00012 0.00012 -1.09462 D74 1.00167 0.00000 0.00000 0.00012 0.00012 1.00179 D75 3.09953 0.00000 0.00000 0.00014 0.00014 3.09967 D76 -1.03870 0.00000 0.00000 0.00001 0.00001 -1.03869 D77 1.04884 -0.00000 0.00000 0.00002 0.00002 1.04886 D78 -3.13606 0.00000 0.00000 0.00002 0.00002 -3.13605 D79 1.07705 0.00000 0.00000 -0.00001 -0.00001 1.07704 D80 -3.11859 -0.00000 0.00000 -0.00000 -0.00000 -3.11859 D81 -1.02031 -0.00000 0.00000 -0.00001 -0.00001 -1.02032 D82 3.13155 0.00000 0.00000 0.00000 0.00000 3.13155 D83 -1.06409 -0.00000 0.00000 0.00001 0.00001 -1.06408 D84 1.03419 -0.00000 0.00000 0.00001 0.00001 1.03420 D85 -1.04031 0.00000 0.00000 0.00008 0.00008 -1.04023 D86 -3.13775 0.00000 0.00000 0.00007 0.00007 -3.13768 D87 1.04837 0.00000 0.00000 0.00009 0.00009 1.04847 D88 1.09507 0.00000 0.00000 0.00011 0.00011 1.09518 D89 -1.00236 -0.00000 0.00000 0.00009 0.00009 -1.00227 D90 -3.09942 -0.00000 0.00000 0.00011 0.00011 -3.09931 D91 -3.14071 0.00000 0.00000 0.00015 0.00015 -3.14056 D92 1.04505 0.00000 0.00000 0.00013 0.00013 1.04518 D93 -1.05202 0.00000 0.00000 0.00016 0.00016 -1.05186 D94 1.03662 0.00000 0.00000 -0.00000 -0.00000 1.03662 D95 -1.05162 -0.00000 0.00000 0.00001 0.00001 -1.05161 D96 3.13483 -0.00000 0.00000 -0.00000 -0.00000 3.13483 D97 -1.07846 0.00000 0.00000 0.00003 0.00003 -1.07843 D98 3.11648 0.00000 0.00000 0.00004 0.00004 3.11652 D99 1.01974 0.00000 0.00000 0.00003 0.00003 1.01978 D100 -3.13495 0.00000 0.00000 -0.00000 -0.00000 -3.13495 D101 1.05999 -0.00000 0.00000 0.00001 0.00001 1.06000 D102 -1.03674 -0.00000 0.00000 -0.00001 -0.00001 -1.03675 D103 1.04392 0.00000 0.00000 0.00001 0.00001 1.04393 D104 -3.12524 -0.00000 0.00000 -0.00002 -0.00002 -3.12526 D105 -1.06925 0.00000 0.00000 0.00003 0.00003 -1.06922 D106 -1.04472 -0.00000 0.00000 0.00001 0.00001 -1.04471 D107 1.06931 -0.00000 0.00000 -0.00003 -0.00003 1.06928 D108 3.12529 0.00000 0.00000 0.00002 0.00002 3.12532 D109 -3.14108 0.00000 0.00000 0.00004 0.00004 -3.14104 D110 -1.02706 -0.00000 0.00000 0.00000 0.00000 -1.02705 D111 1.02893 0.00000 0.00000 0.00006 0.00006 1.02898 D112 -1.04433 -0.00000 0.00000 -0.00004 -0.00004 -1.04438 D113 3.12468 0.00000 0.00000 -0.00000 -0.00000 3.12467 D114 1.06852 -0.00000 0.00000 -0.00005 -0.00005 1.06847 D115 1.04534 -0.00000 0.00000 -0.00005 -0.00005 1.04529 D116 -1.06884 0.00000 0.00000 -0.00001 -0.00001 -1.06885 D117 -3.12500 -0.00000 0.00000 -0.00005 -0.00005 -3.12505 D118 3.14090 -0.00000 0.00000 -0.00004 -0.00004 3.14086 D119 1.02672 0.00000 0.00000 0.00000 0.00000 1.02672 D120 -1.02944 -0.00000 0.00000 -0.00004 -0.00004 -1.02948 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003147 0.001800 NO RMS Displacement 0.000323 0.001200 YES Predicted change in Energy=-7.157237D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0954 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0872 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5248 -DE/DX = 0.0 ! ! R4 R(1,29) 1.4288 -DE/DX = -0.0001 ! ! R5 R(4,5) 1.0973 -DE/DX = 0.0 ! ! R6 R(4,6) 1.5417 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5422 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0901 -DE/DX = 0.0 ! ! R9 R(6,9) 1.5366 -DE/DX = 0.0 ! ! R10 R(6,10) 1.5362 -DE/DX = 0.0 ! ! R11 R(7,11) 1.0926 -DE/DX = 0.0 ! ! R12 R(7,12) 1.5377 -DE/DX = 0.0 ! ! R13 R(7,13) 1.5362 -DE/DX = 0.0 ! ! R14 R(9,14) 1.0922 -DE/DX = 0.0 ! ! R15 R(9,15) 1.0909 -DE/DX = 0.0 ! ! R16 R(9,16) 1.5357 -DE/DX = 0.0 ! ! R17 R(10,17) 1.0926 -DE/DX = 0.0 ! ! R18 R(10,18) 1.0924 -DE/DX = 0.0 ! ! R19 R(10,19) 1.5359 -DE/DX = 0.0 ! ! R20 R(12,16) 1.5358 -DE/DX = 0.0 ! ! R21 R(12,20) 1.0911 -DE/DX = 0.0 ! ! R22 R(12,21) 1.0924 -DE/DX = 0.0 ! ! R23 R(13,19) 1.5359 -DE/DX = 0.0 ! ! R24 R(13,22) 1.0924 -DE/DX = 0.0 ! ! R25 R(13,23) 1.0924 -DE/DX = 0.0 ! ! R26 R(16,24) 1.0917 -DE/DX = 0.0 ! ! R27 R(16,25) 1.5357 -DE/DX = 0.0 ! ! R28 R(19,25) 1.5358 -DE/DX = 0.0 ! ! R29 R(19,26) 1.0917 -DE/DX = 0.0 ! ! R30 R(25,27) 1.0926 -DE/DX = 0.0 ! ! R31 R(25,28) 1.0925 -DE/DX = 0.0 ! ! R32 R(29,30) 0.9612 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.3144 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.1806 -DE/DX = 0.0 ! ! A3 A(2,1,29) 110.2692 -DE/DX = 0.0 ! ! A4 A(3,1,4) 111.7483 -DE/DX = 0.0 ! ! A5 A(3,1,29) 105.0513 -DE/DX = 0.0 ! ! A6 A(4,1,29) 113.0789 -DE/DX = 0.0 ! ! A7 A(1,4,5) 106.1641 -DE/DX = 0.0 ! ! A8 A(1,4,6) 114.0234 -DE/DX = 0.0 ! ! A9 A(1,4,7) 112.538 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.6337 -DE/DX = 0.0 ! ! A11 A(5,4,7) 107.2521 -DE/DX = 0.0 ! ! A12 A(6,4,7) 108.8695 -DE/DX = 0.0 ! ! A13 A(4,6,8) 109.0993 -DE/DX = 0.0 ! ! A14 A(4,6,9) 110.6935 -DE/DX = 0.0 ! ! A15 A(4,6,10) 108.6262 -DE/DX = 0.0 ! ! A16 A(8,6,9) 109.638 -DE/DX = 0.0 ! ! A17 A(8,6,10) 109.7781 -DE/DX = 0.0 ! ! A18 A(9,6,10) 108.989 -DE/DX = 0.0 ! ! A19 A(4,7,11) 109.259 -DE/DX = 0.0 ! ! A20 A(4,7,12) 110.7514 -DE/DX = 0.0 ! ! A21 A(4,7,13) 108.7529 -DE/DX = 0.0 ! ! A22 A(11,7,12) 109.5999 -DE/DX = 0.0 ! ! A23 A(11,7,13) 109.5095 -DE/DX = 0.0 ! ! A24 A(12,7,13) 108.9477 -DE/DX = 0.0 ! ! A25 A(6,9,14) 109.3574 -DE/DX = 0.0 ! ! A26 A(6,9,15) 110.8023 -DE/DX = 0.0 ! ! A27 A(6,9,16) 109.8486 -DE/DX = 0.0 ! ! A28 A(14,9,15) 106.5858 -DE/DX = 0.0 ! ! A29 A(14,9,16) 109.9622 -DE/DX = 0.0 ! ! A30 A(15,9,16) 110.2298 -DE/DX = 0.0 ! ! A31 A(6,10,17) 109.9793 -DE/DX = 0.0 ! ! A32 A(6,10,18) 109.9093 -DE/DX = 0.0 ! ! A33 A(6,10,19) 109.8351 -DE/DX = 0.0 ! ! A34 A(17,10,18) 107.0804 -DE/DX = 0.0 ! ! A35 A(17,10,19) 110.0556 -DE/DX = 0.0 ! ! A36 A(18,10,19) 109.9418 -DE/DX = 0.0 ! ! A37 A(7,12,16) 109.7216 -DE/DX = 0.0 ! ! A38 A(7,12,20) 110.8753 -DE/DX = 0.0 ! ! A39 A(7,12,21) 109.3696 -DE/DX = 0.0 ! ! A40 A(16,12,20) 110.1843 -DE/DX = 0.0 ! ! A41 A(16,12,21) 109.97 -DE/DX = 0.0 ! ! A42 A(20,12,21) 106.6722 -DE/DX = 0.0 ! ! A43 A(7,13,19) 109.7619 -DE/DX = 0.0 ! ! A44 A(7,13,22) 109.9598 -DE/DX = 0.0 ! ! A45 A(7,13,23) 109.874 -DE/DX = 0.0 ! ! A46 A(19,13,22) 110.1062 -DE/DX = 0.0 ! ! A47 A(19,13,23) 109.9641 -DE/DX = 0.0 ! ! A48 A(22,13,23) 107.1387 -DE/DX = 0.0 ! ! A49 A(9,16,12) 109.3293 -DE/DX = 0.0 ! ! A50 A(9,16,24) 109.6462 -DE/DX = 0.0 ! ! A51 A(9,16,25) 109.3339 -DE/DX = 0.0 ! ! A52 A(12,16,24) 109.5493 -DE/DX = 0.0 ! ! A53 A(12,16,25) 109.3522 -DE/DX = 0.0 ! ! A54 A(24,16,25) 109.6155 -DE/DX = 0.0 ! ! A55 A(10,19,13) 109.4419 -DE/DX = 0.0 ! ! A56 A(10,19,25) 109.3093 -DE/DX = 0.0 ! ! A57 A(10,19,26) 109.6262 -DE/DX = 0.0 ! ! A58 A(13,19,25) 109.2458 -DE/DX = 0.0 ! ! A59 A(13,19,26) 109.5468 -DE/DX = 0.0 ! ! A60 A(25,19,26) 109.6563 -DE/DX = 0.0 ! ! A61 A(16,25,19) 109.6314 -DE/DX = 0.0 ! ! A62 A(16,25,27) 110.0309 -DE/DX = 0.0 ! ! A63 A(16,25,28) 109.9771 -DE/DX = 0.0 ! ! A64 A(19,25,27) 110.017 -DE/DX = 0.0 ! ! A65 A(19,25,28) 110.0063 -DE/DX = 0.0 ! ! A66 A(27,25,28) 107.1467 -DE/DX = 0.0 ! ! A67 A(1,29,30) 108.404 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -66.071 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 175.6022 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) 50.9682 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 175.3725 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 57.0458 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -67.5883 -DE/DX = 0.0 ! ! D7 D(29,1,4,5) 57.0853 -DE/DX = 0.0 ! ! D8 D(29,1,4,6) -61.2414 -DE/DX = 0.0 ! ! D9 D(29,1,4,7) 174.1246 -DE/DX = 0.0 ! ! D10 D(2,1,29,30) 64.1707 -DE/DX = 0.0 ! ! D11 D(3,1,29,30) 179.5013 -DE/DX = 0.0 ! ! D12 D(4,1,29,30) -58.3813 -DE/DX = 0.0 ! ! D13 D(1,4,6,8) 52.0633 -DE/DX = 0.0 ! ! D14 D(1,4,6,9) -68.6659 -DE/DX = 0.0 ! ! D15 D(1,4,6,10) 171.706 -DE/DX = 0.0 ! ! D16 D(5,4,6,8) -65.4204 -DE/DX = 0.0 ! ! D17 D(5,4,6,9) 173.8505 -DE/DX = 0.0 ! ! D18 D(5,4,6,10) 54.2224 -DE/DX = 0.0 ! ! D19 D(7,4,6,8) 178.6342 -DE/DX = 0.0 ! ! D20 D(7,4,6,9) 57.905 -DE/DX = 0.0 ! ! D21 D(7,4,6,10) -61.723 -DE/DX = 0.0 ! ! D22 D(1,4,7,11) -51.3657 -DE/DX = 0.0 ! ! D23 D(1,4,7,12) 69.456 -DE/DX = 0.0 ! ! D24 D(1,4,7,13) -170.852 -DE/DX = 0.0 ! ! D25 D(5,4,7,11) 65.0246 -DE/DX = 0.0 ! ! D26 D(5,4,7,12) -174.1537 -DE/DX = 0.0 ! ! D27 D(5,4,7,13) -54.4617 -DE/DX = 0.0 ! ! D28 D(6,4,7,11) -178.7849 -DE/DX = 0.0 ! ! D29 D(6,4,7,12) -57.9632 -DE/DX = 0.0 ! ! D30 D(6,4,7,13) 61.7288 -DE/DX = 0.0 ! ! D31 D(4,6,9,14) 179.775 -DE/DX = 0.0 ! ! D32 D(4,6,9,15) 62.5734 -DE/DX = 0.0 ! ! D33 D(4,6,9,16) -59.4592 -DE/DX = 0.0 ! ! D34 D(8,6,9,14) 59.3664 -DE/DX = 0.0 ! ! D35 D(8,6,9,15) -57.8352 -DE/DX = 0.0 ! ! D36 D(8,6,9,16) -179.8678 -DE/DX = 0.0 ! ! D37 D(10,6,9,14) -60.8152 -DE/DX = 0.0 ! ! D38 D(10,6,9,15) -178.0167 -DE/DX = 0.0 ! ! D39 D(10,6,9,16) 59.9506 -DE/DX = 0.0 ! ! D40 D(4,6,10,17) -60.5646 -DE/DX = 0.0 ! ! D41 D(4,6,10,18) -178.2141 -DE/DX = 0.0 ! ! D42 D(4,6,10,19) 60.7037 -DE/DX = 0.0 ! ! D43 D(8,6,10,17) 58.6535 -DE/DX = 0.0 ! ! D44 D(8,6,10,18) -58.996 -DE/DX = 0.0 ! ! D45 D(8,6,10,19) 179.9219 -DE/DX = 0.0 ! ! D46 D(9,6,10,17) 178.7487 -DE/DX = 0.0 ! ! D47 D(9,6,10,18) 61.0992 -DE/DX = 0.0 ! ! D48 D(9,6,10,19) -59.983 -DE/DX = 0.0 ! ! D49 D(4,7,12,16) 59.4692 -DE/DX = 0.0 ! ! D50 D(4,7,12,20) -62.469 -DE/DX = 0.0 ! ! D51 D(4,7,12,21) -179.8268 -DE/DX = 0.0 ! ! D52 D(11,7,12,16) -179.9114 -DE/DX = 0.0 ! ! D53 D(11,7,12,20) 58.1505 -DE/DX = 0.0 ! ! D54 D(11,7,12,21) -59.2074 -DE/DX = 0.0 ! ! D55 D(13,7,12,16) -60.1058 -DE/DX = 0.0 ! ! D56 D(13,7,12,20) 177.956 -DE/DX = 0.0 ! ! D57 D(13,7,12,21) 60.5982 -DE/DX = 0.0 ! ! D58 D(4,7,13,19) -60.5788 -DE/DX = 0.0 ! ! D59 D(4,7,13,22) 60.6928 -DE/DX = 0.0 ! ! D60 D(4,7,13,23) 178.3807 -DE/DX = 0.0 ! ! D61 D(11,7,13,19) -179.9088 -DE/DX = 0.0 ! ! D62 D(11,7,13,22) -58.6371 -DE/DX = 0.0 ! ! D63 D(11,7,13,23) 59.0507 -DE/DX = 0.0 ! ! D64 D(12,7,13,19) 60.2297 -DE/DX = 0.0 ! ! D65 D(12,7,13,22) -178.4987 -DE/DX = 0.0 ! ! D66 D(12,7,13,23) -60.8108 -DE/DX = 0.0 ! ! D67 D(6,9,16,12) 59.6555 -DE/DX = 0.0 ! ! D68 D(6,9,16,24) 179.7711 -DE/DX = 0.0 ! ! D69 D(6,9,16,25) -60.0293 -DE/DX = 0.0 ! ! D70 D(14,9,16,12) -179.9443 -DE/DX = 0.0 ! ! D71 D(14,9,16,24) -59.8287 -DE/DX = 0.0 ! ! D72 D(14,9,16,25) 60.371 -DE/DX = 0.0 ! ! D73 D(15,9,16,12) -62.7173 -DE/DX = 0.0 ! ! D74 D(15,9,16,24) 57.3983 -DE/DX = 0.0 ! ! D75 D(15,9,16,25) 177.5979 -DE/DX = 0.0 ! ! D76 D(6,10,19,13) -59.5125 -DE/DX = 0.0 ! ! D77 D(6,10,19,25) 60.0955 -DE/DX = 0.0 ! ! D78 D(6,10,19,26) -179.6823 -DE/DX = 0.0 ! ! D79 D(17,10,19,13) 61.71 -DE/DX = 0.0 ! ! D80 D(17,10,19,25) -178.682 -DE/DX = 0.0 ! ! D81 D(17,10,19,26) -58.4598 -DE/DX = 0.0 ! ! D82 D(18,10,19,13) 179.4249 -DE/DX = 0.0 ! ! D83 D(18,10,19,25) -60.9671 -DE/DX = 0.0 ! ! D84 D(18,10,19,26) 59.2551 -DE/DX = 0.0 ! ! D85 D(7,12,16,9) -59.6008 -DE/DX = 0.0 ! ! D86 D(7,12,16,24) -179.7758 -DE/DX = 0.0 ! ! D87 D(7,12,16,25) 60.0726 -DE/DX = 0.0 ! ! D88 D(20,12,16,9) 62.7492 -DE/DX = 0.0 ! ! D89 D(20,12,16,24) -57.4258 -DE/DX = 0.0 ! ! D90 D(20,12,16,25) -177.5774 -DE/DX = 0.0 ! ! D91 D(21,12,16,9) -179.9408 -DE/DX = 0.0 ! ! D92 D(21,12,16,24) 59.8842 -DE/DX = 0.0 ! ! D93 D(21,12,16,25) -60.2673 -DE/DX = 0.0 ! ! D94 D(7,13,19,10) 59.3941 -DE/DX = 0.0 ! ! D95 D(7,13,19,25) -60.2529 -DE/DX = 0.0 ! ! D96 D(7,13,19,26) 179.6124 -DE/DX = 0.0 ! ! D97 D(22,13,19,10) -61.7894 -DE/DX = 0.0 ! ! D98 D(22,13,19,25) 178.5635 -DE/DX = 0.0 ! ! D99 D(22,13,19,26) 58.4288 -DE/DX = 0.0 ! ! D100 D(23,13,19,10) -179.6196 -DE/DX = 0.0 ! ! D101 D(23,13,19,25) 60.7333 -DE/DX = 0.0 ! ! D102 D(23,13,19,26) -59.4013 -DE/DX = 0.0 ! ! D103 D(9,16,25,19) 59.813 -DE/DX = 0.0 ! ! D104 D(9,16,25,27) -179.0644 -DE/DX = 0.0 ! ! D105 D(9,16,25,28) -61.262 -DE/DX = 0.0 ! ! D106 D(12,16,25,19) -59.8576 -DE/DX = 0.0 ! ! D107 D(12,16,25,27) 61.265 -DE/DX = 0.0 ! ! D108 D(12,16,25,28) 179.0674 -DE/DX = 0.0 ! ! D109 D(24,16,25,19) -179.9685 -DE/DX = 0.0 ! ! D110 D(24,16,25,27) -58.8459 -DE/DX = 0.0 ! ! D111 D(24,16,25,28) 58.9565 -DE/DX = 0.0 ! ! D112 D(10,19,25,16) -59.8383 -DE/DX = 0.0 ! ! D113 D(10,19,25,27) 179.0307 -DE/DX = 0.0 ! ! D114 D(10,19,25,28) 61.219 -DE/DX = 0.0 ! ! D115 D(13,19,25,16) 59.8906 -DE/DX = 0.0 ! ! D116 D(13,19,25,27) -61.2405 -DE/DX = 0.0 ! ! D117 D(13,19,25,28) -179.0521 -DE/DX = 0.0 ! ! D118 D(26,19,25,16) 179.9579 -DE/DX = 0.0 ! ! D119 D(26,19,25,27) 58.8269 -DE/DX = 0.0 ! ! D120 D(26,19,25,28) -58.9847 -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 0.745382D+00 0.189457D+01 0.631962D+01 x -0.452788D+00 -0.115087D+01 -0.383890D+01 y -0.102694D+00 -0.261023D+00 -0.870680D+00 z -0.583122D+00 -0.148215D+01 -0.494392D+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 0.144671D+03 0.214381D+02 0.238531D+02 aniso 0.110917D+02 0.164362D+01 0.182878D+01 xx 0.151868D+03 0.225045D+02 0.250396D+02 yx 0.357394D+00 0.529604D-01 0.589263D-01 yy 0.142241D+03 0.210779D+02 0.234524D+02 zx -0.781316D+00 -0.115779D+00 -0.128822D+00 zy 0.255843D+00 0.379120D-01 0.421828D-01 zz 0.139905D+03 0.207318D+02 0.230672D+02 ---------------------------------------------------------------------- Dipole orientation: 6 3.66085449 1.26470489 -2.47310134 1 5.03290628 2.56525281 -1.63020908 1 2.38800410 2.38548906 -3.63273014 6 2.25373497 -0.11911749 -0.37389533 1 3.66082669 -1.30861364 0.57760354 6 0.12201373 -1.86261812 -1.32436158 6 1.16360655 1.69813988 1.62697572 1 0.87464263 -3.11960893 -2.77259830 6 -2.06487092 -0.30255170 -2.42687477 6 -0.86648260 -3.42389319 0.91468450 1 2.65588855 2.96712698 2.27938741 6 -1.02521535 3.25547350 0.51926779 6 0.17193778 0.13666224 3.86430735 1 -3.54602341 -1.57625096 -3.09316921 1 -1.43864922 0.77982774 -4.06570705 6 -3.12803209 1.47661613 -0.39568102 1 0.65626449 -4.57850692 1.69657761 1 -2.34043824 -4.71859301 0.27251204 6 -1.92412755 -1.65490758 2.95819805 1 -0.37020243 4.44128024 -1.03501038 1 -1.76026431 4.52987953 1.96728875 1 1.71474489 -0.94509239 4.70753587 1 -0.56006506 1.39462080 5.32837496 1 -4.67567594 2.58715651 -1.18761562 6 -4.10127520 -0.09326926 1.84263913 1 -2.61488544 -2.77025856 4.55037362 1 -4.89188598 1.15075613 3.28836292 1 -5.62062101 -1.34417546 1.21909871 8 4.89411518 -0.40551342 -4.19971865 1 6.05765042 -1.44026633 -3.26459042 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.745382D+00 0.189457D+01 0.631962D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.745382D+00 0.189457D+01 0.631962D+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 0.144671D+03 0.214381D+02 0.238531D+02 aniso 0.110917D+02 0.164362D+01 0.182878D+01 xx 0.148173D+03 0.219569D+02 0.244304D+02 yx 0.361804D+00 0.536138D-01 0.596534D-01 yy 0.142105D+03 0.210578D+02 0.234299D+02 zx -0.554879D+01 -0.822246D+00 -0.914872D+00 zy 0.476904D+00 0.706699D-01 0.786308D-01 zz 0.143736D+03 0.212995D+02 0.236989D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-CX3-13-5\Freq\RB3LYP\def2QZVPP\C11H18O1\RZEPA\12-Jan-2022\0\\ #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/def2QZVPP Freq\ \Title Card Required\\0,1\C,2.3625714825,-0.5727860318,-0.0607654769\H ,2.6996759015,-1.3492229494,-0.7559385914\H,2.2290760985,-1.0433895434 ,0.910174321\C,1.0629375325,0.0336205006,-0.5783674964\H,1.3179595199, 0.5520359989,-1.5113070031\C,0.4306353437,1.0686810817,0.3732427631\C, 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TIME IS NATURE'S WAY OF MAKING SURE EVERYTHING DOESN'T HAPPEN AT ONCE. - WOODY ALLEN Job cpu time: 7 days 9 hours 55 minutes 37.0 seconds. Elapsed time: 0 days 5 hours 36 minutes 45.9 seconds. File lengths (MBytes): RWF= 3552 Int= 0 D2E= 0 Chk= 152 Scr= 16 Normal termination of Gaussian 16 at Wed Jan 12 16:10:34 2022.