Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/146500/Gau-2732611.inp" -scrdir="/scratch/webmo-1704971/146500/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2732612. 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 7-Aug-2024 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------------------------- C12H16O 2′-isobutylacetophenone conformer 2 --------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 H 7 B7 6 A6 5 D5 0 H 6 B8 5 A7 4 D6 0 H 5 B9 4 A8 3 D7 0 H 4 B10 3 A9 2 D8 0 C 3 B11 2 A10 7 D9 0 O 12 B12 3 A11 2 D10 0 C 12 B13 3 A12 2 D11 0 H 14 B14 12 A13 3 D12 0 H 14 B15 12 A14 3 D13 0 H 14 B16 12 A15 3 D14 0 C 1 B17 2 A16 3 D15 0 C 18 B18 1 A17 2 D16 0 H 19 B19 18 A18 1 D17 0 H 19 B20 18 A19 1 D18 0 H 19 B21 18 A20 1 D19 0 C 18 B22 1 A21 2 D20 0 H 23 B23 18 A22 1 D21 0 H 23 B24 18 A23 1 D22 0 H 23 B25 18 A24 1 D23 0 H 18 B26 1 A25 2 D24 0 H 1 B27 2 A26 3 D25 0 H 1 B28 2 A27 3 D26 0 Variables: B1 1.51189 B2 1.41796 B3 1.40367 B4 1.38546 B5 1.38902 B6 1.38823 B7 1.08395 B8 1.08383 B9 1.08312 B10 1.08123 B11 1.49942 B12 1.21727 B13 1.52173 B14 1.0918 B15 1.09336 B16 1.08784 B17 1.54956 B18 1.53206 B19 1.09201 B20 1.09537 B21 1.09309 B22 1.5319 B23 1.0922 B24 1.09312 B25 1.09524 B26 1.09258 B27 1.09571 B28 1.08913 A1 124.52918 A2 119.08966 A3 121.99175 A4 119.0424 A5 119.7017 A6 119.12013 A7 120.39149 A8 120.22567 A9 119.49492 A10 122.60899 A11 122.31511 A12 118.81113 A13 111.94295 A14 110.83318 A15 107.94919 A16 115.23159 A17 112.56727 A18 112.06851 A19 111.12646 A20 110.58232 A21 109.55833 A22 111.07548 A23 111.03686 A24 111.06756 A25 107.32317 A26 107.99638 A27 109.8537 D1 -179.94551 D2 0.53785 D3 -1.35852 D4 0.68242 D5 -179.13257 D6 -178.98113 D7 179.31163 D8 -179.82406 D9 -177.98823 D10 -180. D11 -0.17763 D12 -51.10449 D13 69.05739 D14 -172.07744 D15 84.15762 D16 65.47225 D17 -58.82806 D18 61.92491 D19 -178.82738 D20 -170.66656 D21 59.17156 D22 179.28437 D23 -61.06917 D24 -53.89183 D25 -154.88204 D26 -37.9936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5119 estimate D2E/DX2 ! ! R2 R(1,18) 1.5496 estimate D2E/DX2 ! ! R3 R(1,28) 1.0957 estimate D2E/DX2 ! ! R4 R(1,29) 1.0891 estimate D2E/DX2 ! ! R5 R(2,3) 1.418 estimate D2E/DX2 ! ! R6 R(2,7) 1.3983 estimate D2E/DX2 ! ! R7 R(3,4) 1.4037 estimate D2E/DX2 ! ! R8 R(3,12) 1.4994 estimate D2E/DX2 ! ! R9 R(4,5) 1.3855 estimate D2E/DX2 ! ! R10 R(4,11) 1.0812 estimate D2E/DX2 ! ! R11 R(5,6) 1.389 estimate D2E/DX2 ! ! R12 R(5,10) 1.0831 estimate D2E/DX2 ! ! R13 R(6,7) 1.3882 estimate D2E/DX2 ! ! R14 R(6,9) 1.0838 estimate D2E/DX2 ! ! R15 R(7,8) 1.084 estimate D2E/DX2 ! ! R16 R(12,13) 1.2173 estimate D2E/DX2 ! ! R17 R(12,14) 1.5217 estimate D2E/DX2 ! ! R18 R(14,15) 1.0918 estimate D2E/DX2 ! ! R19 R(14,16) 1.0934 estimate D2E/DX2 ! ! R20 R(14,17) 1.0878 estimate D2E/DX2 ! ! R21 R(18,19) 1.5321 estimate D2E/DX2 ! ! R22 R(18,23) 1.5319 estimate D2E/DX2 ! ! R23 R(18,27) 1.0926 estimate D2E/DX2 ! ! R24 R(19,20) 1.092 estimate D2E/DX2 ! ! R25 R(19,21) 1.0954 estimate D2E/DX2 ! ! R26 R(19,22) 1.0931 estimate D2E/DX2 ! ! R27 R(23,24) 1.0922 estimate D2E/DX2 ! ! R28 R(23,25) 1.0931 estimate D2E/DX2 ! ! R29 R(23,26) 1.0952 estimate D2E/DX2 ! ! A1 A(2,1,18) 115.2316 estimate D2E/DX2 ! ! A2 A(2,1,28) 107.9964 estimate D2E/DX2 ! ! A3 A(2,1,29) 109.8537 estimate D2E/DX2 ! ! A4 A(18,1,28) 108.1131 estimate D2E/DX2 ! ! A5 A(18,1,29) 107.9387 estimate D2E/DX2 ! ! A6 A(28,1,29) 107.4357 estimate D2E/DX2 ! ! A7 A(1,2,3) 124.5292 estimate D2E/DX2 ! ! A8 A(1,2,7) 117.81 estimate D2E/DX2 ! ! A9 A(3,2,7) 117.6554 estimate D2E/DX2 ! ! A10 A(2,3,4) 119.0897 estimate D2E/DX2 ! ! A11 A(2,3,12) 122.609 estimate D2E/DX2 ! ! A12 A(4,3,12) 118.2927 estimate D2E/DX2 ! ! A13 A(3,4,5) 121.9918 estimate D2E/DX2 ! ! A14 A(3,4,11) 119.4949 estimate D2E/DX2 ! ! A15 A(5,4,11) 118.5124 estimate D2E/DX2 ! ! A16 A(4,5,6) 119.0424 estimate D2E/DX2 ! ! A17 A(4,5,10) 120.2257 estimate D2E/DX2 ! ! A18 A(6,5,10) 120.7285 estimate D2E/DX2 ! ! A19 A(5,6,7) 119.7017 estimate D2E/DX2 ! ! A20 A(5,6,9) 120.3915 estimate D2E/DX2 ! ! A21 A(7,6,9) 119.906 estimate D2E/DX2 ! ! A22 A(2,7,6) 122.4939 estimate D2E/DX2 ! ! A23 A(2,7,8) 118.386 estimate D2E/DX2 ! ! A24 A(6,7,8) 119.1201 estimate D2E/DX2 ! ! A25 A(3,12,13) 122.3151 estimate D2E/DX2 ! ! A26 A(3,12,14) 118.8111 estimate D2E/DX2 ! ! A27 A(13,12,14) 118.8735 estimate D2E/DX2 ! ! A28 A(12,14,15) 111.943 estimate D2E/DX2 ! ! A29 A(12,14,16) 110.8332 estimate D2E/DX2 ! ! A30 A(12,14,17) 107.9492 estimate D2E/DX2 ! ! A31 A(15,14,16) 107.6184 estimate D2E/DX2 ! ! A32 A(15,14,17) 109.8135 estimate D2E/DX2 ! ! A33 A(16,14,17) 108.6404 estimate D2E/DX2 ! ! A34 A(1,18,19) 112.5673 estimate D2E/DX2 ! ! A35 A(1,18,23) 109.5583 estimate D2E/DX2 ! ! A36 A(1,18,27) 107.3232 estimate D2E/DX2 ! ! A37 A(19,18,23) 110.8768 estimate D2E/DX2 ! ! A38 A(19,18,27) 108.542 estimate D2E/DX2 ! ! A39 A(23,18,27) 107.7916 estimate D2E/DX2 ! ! A40 A(18,19,20) 112.0685 estimate D2E/DX2 ! ! A41 A(18,19,21) 111.1265 estimate D2E/DX2 ! ! A42 A(18,19,22) 110.5823 estimate D2E/DX2 ! ! A43 A(20,19,21) 107.8548 estimate D2E/DX2 ! ! A44 A(20,19,22) 107.5596 estimate D2E/DX2 ! ! A45 A(21,19,22) 107.4544 estimate D2E/DX2 ! ! A46 A(18,23,24) 111.0755 estimate D2E/DX2 ! ! A47 A(18,23,25) 111.0369 estimate D2E/DX2 ! ! A48 A(18,23,26) 111.0676 estimate D2E/DX2 ! ! A49 A(24,23,25) 107.9302 estimate D2E/DX2 ! ! A50 A(24,23,26) 108.0151 estimate D2E/DX2 ! ! A51 A(25,23,26) 107.5646 estimate D2E/DX2 ! ! D1 D(18,1,2,3) 84.1576 estimate D2E/DX2 ! ! D2 D(18,1,2,7) -96.7126 estimate D2E/DX2 ! ! D3 D(28,1,2,3) -154.882 estimate D2E/DX2 ! ! D4 D(28,1,2,7) 24.2477 estimate D2E/DX2 ! ! D5 D(29,1,2,3) -37.9936 estimate D2E/DX2 ! ! D6 D(29,1,2,7) 141.1362 estimate D2E/DX2 ! ! D7 D(2,1,18,19) 65.4722 estimate D2E/DX2 ! ! D8 D(2,1,18,23) -170.6666 estimate D2E/DX2 ! ! D9 D(2,1,18,27) -53.8918 estimate D2E/DX2 ! ! D10 D(28,1,18,19) -55.4246 estimate D2E/DX2 ! ! D11 D(28,1,18,23) 68.4366 estimate D2E/DX2 ! ! D12 D(28,1,18,27) -174.7887 estimate D2E/DX2 ! ! D13 D(29,1,18,19) -171.3539 estimate D2E/DX2 ! ! D14 D(29,1,18,23) -47.4927 estimate D2E/DX2 ! ! D15 D(29,1,18,27) 69.282 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -179.9455 estimate D2E/DX2 ! ! D17 D(1,2,3,12) 1.1428 estimate D2E/DX2 ! ! D18 D(7,2,3,4) 0.9235 estimate D2E/DX2 ! ! D19 D(7,2,3,12) -177.9882 estimate D2E/DX2 ! ! D20 D(1,2,7,6) 179.1936 estimate D2E/DX2 ! ! D21 D(1,2,7,8) -0.8509 estimate D2E/DX2 ! ! D22 D(3,2,7,6) -1.6158 estimate D2E/DX2 ! ! D23 D(3,2,7,8) 178.3397 estimate D2E/DX2 ! ! D24 D(2,3,4,5) 0.5379 estimate D2E/DX2 ! ! D25 D(2,3,4,11) -179.8241 estimate D2E/DX2 ! ! D26 D(12,3,4,5) 179.4968 estimate D2E/DX2 ! ! D27 D(12,3,4,11) -0.8651 estimate D2E/DX2 ! ! D28 D(2,3,12,13) 180.0 estimate D2E/DX2 ! ! D29 D(2,3,12,14) -0.1776 estimate D2E/DX2 ! ! D30 D(4,3,12,13) 1.08 estimate D2E/DX2 ! ! D31 D(4,3,12,14) -179.0976 estimate D2E/DX2 ! ! D32 D(3,4,5,6) -1.3585 estimate D2E/DX2 ! ! D33 D(3,4,5,10) 179.3116 estimate D2E/DX2 ! ! D34 D(11,4,5,6) 179.0 estimate D2E/DX2 ! ! D35 D(11,4,5,10) -0.3299 estimate D2E/DX2 ! ! D36 D(4,5,6,7) 0.6824 estimate D2E/DX2 ! ! D37 D(4,5,6,9) -178.9811 estimate D2E/DX2 ! ! D38 D(10,5,6,7) -179.9912 estimate D2E/DX2 ! ! D39 D(10,5,6,9) 0.3452 estimate D2E/DX2 ! ! D40 D(5,6,7,2) 0.8226 estimate D2E/DX2 ! ! D41 D(5,6,7,8) -179.1326 estimate D2E/DX2 ! ! D42 D(9,6,7,2) -179.5122 estimate D2E/DX2 ! ! D43 D(9,6,7,8) 0.5326 estimate D2E/DX2 ! ! D44 D(3,12,14,15) -51.1045 estimate D2E/DX2 ! ! D45 D(3,12,14,16) 69.0574 estimate D2E/DX2 ! ! D46 D(3,12,14,17) -172.0774 estimate D2E/DX2 ! ! D47 D(13,12,14,15) 128.7241 estimate D2E/DX2 ! ! D48 D(13,12,14,16) -111.114 estimate D2E/DX2 ! ! D49 D(13,12,14,17) 7.7511 estimate D2E/DX2 ! ! D50 D(1,18,19,20) -58.8281 estimate D2E/DX2 ! ! D51 D(1,18,19,21) 61.9249 estimate D2E/DX2 ! ! D52 D(1,18,19,22) -178.8274 estimate D2E/DX2 ! ! D53 D(23,18,19,20) 178.0445 estimate D2E/DX2 ! ! D54 D(23,18,19,21) -61.2025 estimate D2E/DX2 ! ! D55 D(23,18,19,22) 58.0452 estimate D2E/DX2 ! ! D56 D(27,18,19,20) 59.8246 estimate D2E/DX2 ! ! D57 D(27,18,19,21) -179.4224 estimate D2E/DX2 ! ! D58 D(27,18,19,22) -60.1747 estimate D2E/DX2 ! ! D59 D(1,18,23,24) 59.1716 estimate D2E/DX2 ! ! D60 D(1,18,23,25) 179.2844 estimate D2E/DX2 ! ! D61 D(1,18,23,26) -61.0692 estimate D2E/DX2 ! ! D62 D(19,18,23,24) -175.9819 estimate D2E/DX2 ! ! D63 D(19,18,23,25) -55.8691 estimate D2E/DX2 ! ! D64 D(19,18,23,26) 63.7774 estimate D2E/DX2 ! ! D65 D(27,18,23,24) -57.3075 estimate D2E/DX2 ! ! D66 D(27,18,23,25) 62.8053 estimate D2E/DX2 ! ! D67 D(27,18,23,26) -177.5482 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 157 maximum allowed number of steps= 174. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.511890 3 6 0 1.168166 0.000000 2.315624 4 6 0 1.035105 -0.001167 3.712974 5 6 0 -0.204168 -0.013350 4.332289 6 6 0 -1.350267 0.004030 3.547730 7 6 0 -1.236616 0.018784 2.164235 8 1 0 -2.136952 0.046624 1.561268 9 1 0 -2.330778 0.011614 4.009486 10 1 0 -0.273484 -0.025164 5.413129 11 1 0 1.921497 0.001716 4.332128 12 6 0 2.549658 0.025190 1.733290 13 8 0 3.548941 0.025065 2.428406 14 6 0 2.707282 0.047707 0.219913 15 1 0 2.126992 -0.741319 -0.262505 16 1 0 2.372364 1.003636 -0.191744 17 1 0 3.763211 -0.078641 -0.009081 18 6 0 0.142684 -1.394441 -0.660544 19 6 0 -1.058091 -2.303612 -0.379900 20 1 0 -1.210738 -2.463270 0.689539 21 1 0 -1.980000 -1.878175 -0.790912 22 1 0 -0.914531 -3.283554 -0.842449 23 6 0 0.360991 -1.228065 -2.167656 24 1 0 1.257598 -0.638766 -2.371941 25 1 0 0.477550 -2.198674 -2.656771 26 1 0 -0.490541 -0.722396 -2.635360 27 1 0 1.037597 -1.862081 -0.243205 28 1 0 -0.943558 0.442356 -0.338527 29 1 0 0.807301 0.630588 -0.369888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511890 0.000000 3 C 2.593594 1.417957 0.000000 4 C 3.854558 2.432327 1.403671 0.000000 5 C 4.337118 2.827811 2.439347 1.385460 0.000000 6 C 3.796001 2.442924 2.803677 2.391094 1.389020 7 C 2.492686 1.398258 2.409616 2.749492 2.401550 8 H 2.646941 2.138031 3.390432 3.833284 3.379025 9 H 4.637741 3.416233 3.887404 3.378943 2.151115 10 H 5.420091 3.910894 3.416654 2.145579 1.083125 11 H 4.739144 3.412609 2.152626 1.081227 2.125719 12 C 3.083130 2.559377 1.499423 2.492732 3.786798 13 O 4.300322 3.665462 2.383577 2.823150 4.208572 14 C 2.716618 3.000142 2.600608 3.872988 5.039038 15 H 2.267720 2.867425 2.848798 4.188613 5.203497 16 H 2.583053 3.088327 2.957072 4.247906 5.304682 17 H 3.764044 4.059716 3.484925 4.615437 5.881484 18 C 1.549562 2.585400 3.442914 4.676034 5.191927 19 C 2.563300 3.163076 4.186729 5.141434 5.308409 20 H 2.830026 2.865283 3.790915 4.499658 4.503878 21 H 2.841387 3.570831 4.805107 5.735765 5.733963 22 H 3.511099 4.142585 5.009270 5.943655 6.162529 23 C 2.517378 3.895833 4.717995 6.044958 6.636582 24 H 2.759652 4.132035 4.731732 6.122273 6.890182 25 H 3.481473 4.737083 5.480496 6.761180 7.354409 26 H 2.776258 4.238179 5.271186 6.568798 7.009485 27 H 2.145484 2.761215 3.167333 4.371997 5.088706 28 H 1.095710 2.123682 3.420465 4.530616 4.750883 29 H 1.089125 2.142537 2.782057 4.137725 4.852648 6 7 8 9 10 6 C 0.000000 7 C 1.388234 0.000000 8 H 2.136988 1.083951 0.000000 9 H 1.083826 2.145273 2.456128 0.000000 10 H 2.154072 3.388933 4.279544 2.490788 0.000000 11 H 3.364480 3.830631 4.914335 4.264510 2.446882 12 C 4.301401 3.810725 4.689815 5.385156 4.638306 13 O 5.025492 4.792847 5.751676 6.088604 4.849952 14 C 5.247854 4.397221 5.026513 6.304301 5.988302 15 H 5.211982 4.216714 4.704064 6.220010 6.203868 16 H 5.370368 4.421007 4.931820 6.383885 6.282797 17 H 6.229397 5.452620 6.106849 7.300256 6.760039 18 C 4.679123 3.446600 3.494261 5.468473 6.240002 19 C 4.564740 3.449350 3.233524 5.123155 6.274242 20 H 3.778398 2.887211 2.813778 4.289708 5.397694 21 H 4.771066 3.589424 3.043392 5.170897 6.695966 22 H 5.501977 4.477647 4.285120 6.033670 7.082394 23 C 6.091970 4.782495 4.665772 6.851242 7.701807 24 H 6.500511 5.218272 5.240502 7.349969 7.957891 25 H 6.832909 5.576520 5.446910 7.563800 8.391155 26 H 6.284697 4.913459 4.573155 6.933918 8.081548 27 H 4.853395 3.808603 4.120320 5.739518 6.089935 28 H 3.931988 2.555213 2.278160 4.584227 5.809399 29 H 4.516127 3.312654 3.569174 5.423061 5.919577 11 12 13 14 15 11 H 0.000000 12 C 2.673779 0.000000 13 O 2.504651 1.217272 0.000000 14 C 4.186870 1.521730 2.363545 0.000000 15 H 4.658861 2.179308 3.138517 1.091800 0.000000 16 H 4.655378 2.166691 3.034324 1.093358 1.763543 17 H 4.716403 2.125876 2.449083 1.087837 1.783418 18 C 5.480895 3.679582 4.812400 3.071182 2.126612 19 C 6.032884 4.785890 5.876569 4.479566 3.549548 20 H 5.399584 4.628437 5.645353 4.677225 3.874524 21 H 6.708294 5.523785 6.674992 5.167339 4.294069 22 H 6.753689 5.439010 6.447328 5.034228 4.006265 23 C 6.796671 4.645245 5.732115 3.582340 2.642968 24 H 6.767239 4.354674 5.360434 3.048038 2.283874 25 H 7.468026 5.339648 6.343302 4.277060 3.252238 26 H 7.408653 5.374644 6.520570 4.355652 3.533026 27 H 5.018833 3.123244 4.123794 2.578685 1.563094 28 H 5.497065 4.082771 5.292693 3.714328 3.291678 29 H 4.872973 2.797441 3.964050 2.073051 1.906631 16 17 18 19 20 16 H 0.000000 17 H 1.771764 0.000000 18 C 3.307872 3.906910 0.000000 19 C 4.768785 5.322871 1.532062 0.000000 20 H 5.063073 5.560098 2.190176 1.092012 0.000000 21 H 5.254227 6.069106 2.181005 1.095373 1.768003 22 H 5.441241 5.731252 2.172451 1.093091 1.762837 23 C 3.595878 4.189955 1.531903 2.523226 3.487066 24 H 2.948465 3.489261 2.177833 3.478844 4.335222 25 H 4.463347 4.722327 2.178037 2.748335 3.757408 26 H 4.140853 5.040453 2.180026 2.812375 3.821554 27 H 3.161738 3.265646 1.092579 2.146053 2.507278 28 H 3.366292 4.746962 2.158110 2.748666 3.093697 29 H 1.618741 3.061142 2.151032 3.476969 3.842762 21 22 23 24 25 21 H 0.000000 22 H 1.764361 0.000000 23 C 2.792545 2.758291 0.000000 24 H 3.810226 3.748652 1.092204 0.000000 25 H 3.102209 2.531130 1.093115 1.767177 0.000000 26 H 2.637480 3.154968 1.095241 1.769851 1.765518 27 H 3.066941 2.488068 2.136185 2.465039 2.500450 28 H 2.581419 3.759945 2.799619 3.185700 3.790625 29 H 3.773619 4.302154 2.624071 2.412932 3.652847 26 27 28 29 26 H 0.000000 27 H 3.058838 0.000000 28 H 2.614825 3.040475 0.000000 29 H 2.940632 2.506488 1.761228 0.000000 Stoichiometry C12H16O Framework group C1[X(C12H16O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.165547 -0.317402 -0.837008 2 6 0 -0.279737 -0.543570 -0.455151 3 6 0 -1.167397 0.476513 -0.028428 4 6 0 -2.489273 0.137408 0.300121 5 6 0 -2.951353 -1.166881 0.230753 6 6 0 -2.089061 -2.165557 -0.203385 7 6 0 -0.782186 -1.845334 -0.545039 8 1 0 -0.121470 -2.629627 -0.896165 9 1 0 -2.432398 -3.190573 -0.281738 10 1 0 -3.974245 -1.398088 0.501669 11 1 0 -3.172493 0.910499 0.623526 12 6 0 -0.758776 1.916142 0.065182 13 8 0 -1.525316 2.787597 0.432245 14 6 0 0.665631 2.299940 -0.308218 15 1 0 1.403213 1.681553 0.207142 16 1 0 0.830297 2.184935 -1.382970 17 1 0 0.811439 3.345078 -0.043992 18 6 0 2.166161 -0.298624 0.346024 19 6 0 2.270746 -1.655748 1.049225 20 1 0 1.307952 -1.989846 1.441523 21 1 0 2.640749 -2.427280 0.365355 22 1 0 2.967930 -1.600542 1.889306 23 6 0 3.538790 0.166098 -0.150614 24 1 0 3.480308 1.164572 -0.589405 25 1 0 4.261558 0.200388 0.668735 26 1 0 3.933718 -0.515636 -0.911418 27 1 0 1.804480 0.438971 1.066349 28 1 0 1.463814 -1.118250 -1.522763 29 1 0 1.263134 0.625163 -1.373889 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0226234 0.6765775 0.4444756 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 447 symmetry adapted basis functions of A symmetry. 447 basis functions, 674 primitive gaussians, 473 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 789.3270786061 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 447 RedAO= T EigKep= 1.50D-06 NBF= 447 NBsUse= 446 1.00D-06 EigRej= 5.31D-07 NBFU= 446 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -542.285392617 A.U. after 15 cycles NFock= 15 Conv=0.28D-08 -V/T= 2.0042 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.10933 -10.26287 -10.20049 -10.19174 -10.18866 Alpha occ. eigenvalues -- -10.18838 -10.18370 -10.18243 -10.18200 -10.17743 Alpha occ. eigenvalues -- -10.16852 -10.16789 -10.16501 -1.04297 -0.87762 Alpha occ. eigenvalues -- -0.82904 -0.78189 -0.76706 -0.73989 -0.69871 Alpha occ. eigenvalues -- -0.69470 -0.63363 -0.60789 -0.58516 -0.55603 Alpha occ. eigenvalues -- -0.51483 -0.49207 -0.47932 -0.47072 -0.46011 Alpha occ. eigenvalues -- -0.44258 -0.44071 -0.43705 -0.42048 -0.41149 Alpha occ. eigenvalues -- -0.40155 -0.39324 -0.38921 -0.38533 -0.36941 Alpha occ. eigenvalues -- -0.36065 -0.35231 -0.34170 -0.33663 -0.33198 Alpha occ. eigenvalues -- -0.26706 -0.26138 -0.25591 Alpha virt. eigenvalues -- -0.06693 -0.02462 -0.00456 0.00486 0.01300 Alpha virt. eigenvalues -- 0.01770 0.02222 0.02582 0.03277 0.04228 Alpha virt. eigenvalues -- 0.04424 0.04982 0.05311 0.05742 0.06551 Alpha virt. eigenvalues -- 0.07289 0.07400 0.07875 0.08074 0.08610 Alpha virt. eigenvalues -- 0.09503 0.10245 0.10775 0.11081 0.11400 Alpha virt. eigenvalues -- 0.12159 0.12345 0.13122 0.13505 0.13825 Alpha virt. eigenvalues -- 0.14212 0.15113 0.15562 0.15786 0.16265 Alpha virt. eigenvalues -- 0.16376 0.17073 0.17683 0.17843 0.18577 Alpha virt. eigenvalues -- 0.18731 0.18976 0.19535 0.19611 0.20017 Alpha virt. eigenvalues -- 0.20234 0.20867 0.21085 0.21420 0.21882 Alpha virt. eigenvalues -- 0.22459 0.22859 0.23294 0.23525 0.24287 Alpha virt. eigenvalues -- 0.24458 0.24903 0.24952 0.25809 0.25978 Alpha virt. eigenvalues -- 0.26467 0.26929 0.27690 0.28333 0.28786 Alpha virt. eigenvalues -- 0.29355 0.30329 0.30988 0.31157 0.31738 Alpha virt. eigenvalues -- 0.32449 0.32547 0.33297 0.33489 0.34048 Alpha virt. eigenvalues -- 0.34974 0.35849 0.36633 0.37717 0.39231 Alpha virt. eigenvalues -- 0.40054 0.40620 0.42149 0.43913 0.44314 Alpha virt. eigenvalues -- 0.46246 0.46636 0.47520 0.48249 0.48946 Alpha virt. eigenvalues -- 0.50385 0.50620 0.51383 0.52055 0.52408 Alpha virt. eigenvalues -- 0.53657 0.53708 0.54512 0.55510 0.56529 Alpha virt. eigenvalues -- 0.56677 0.57555 0.58469 0.58971 0.60560 Alpha virt. eigenvalues -- 0.60986 0.61995 0.62202 0.62599 0.62805 Alpha virt. eigenvalues -- 0.63588 0.64233 0.64275 0.64612 0.65271 Alpha virt. eigenvalues -- 0.65855 0.66654 0.67227 0.67651 0.68228 Alpha virt. eigenvalues -- 0.69157 0.69794 0.70733 0.70824 0.71615 Alpha virt. eigenvalues -- 0.71979 0.73285 0.73685 0.74299 0.75692 Alpha virt. eigenvalues -- 0.76028 0.76515 0.77630 0.79442 0.79771 Alpha virt. eigenvalues -- 0.79938 0.80461 0.81129 0.82179 0.82872 Alpha virt. eigenvalues -- 0.83487 0.84525 0.85259 0.86227 0.87283 Alpha virt. eigenvalues -- 0.89311 0.89452 0.91115 0.92060 0.92338 Alpha virt. eigenvalues -- 0.94435 0.95894 0.97618 1.00670 1.01057 Alpha virt. eigenvalues -- 1.02596 1.02718 1.04276 1.06045 1.07474 Alpha virt. eigenvalues -- 1.09121 1.09901 1.10283 1.12243 1.13396 Alpha virt. eigenvalues -- 1.14389 1.15580 1.16643 1.17098 1.18569 Alpha virt. eigenvalues -- 1.19628 1.20237 1.21879 1.23336 1.24033 Alpha virt. eigenvalues -- 1.25105 1.25545 1.26309 1.27220 1.28403 Alpha virt. eigenvalues -- 1.29629 1.30971 1.31992 1.33078 1.33326 Alpha virt. eigenvalues -- 1.34338 1.34771 1.34998 1.36040 1.37724 Alpha virt. eigenvalues -- 1.39156 1.40482 1.42323 1.43100 1.45227 Alpha virt. eigenvalues -- 1.45956 1.47677 1.48487 1.49973 1.51619 Alpha virt. eigenvalues -- 1.53246 1.53949 1.55870 1.58108 1.61119 Alpha virt. eigenvalues -- 1.61315 1.64058 1.65723 1.66571 1.66933 Alpha virt. eigenvalues -- 1.68996 1.70274 1.72904 1.76222 1.78123 Alpha virt. eigenvalues -- 1.78925 1.80890 1.82626 1.84203 1.86944 Alpha virt. eigenvalues -- 1.88133 1.88762 1.90537 1.93526 1.95081 Alpha virt. eigenvalues -- 1.95348 1.98085 2.00418 2.02329 2.03030 Alpha virt. eigenvalues -- 2.06680 2.08682 2.13488 2.15366 2.16747 Alpha virt. eigenvalues -- 2.18507 2.22087 2.23129 2.24441 2.25582 Alpha virt. eigenvalues -- 2.26977 2.29539 2.31013 2.31942 2.33578 Alpha virt. eigenvalues -- 2.35428 2.36283 2.38520 2.39896 2.40301 Alpha virt. eigenvalues -- 2.40997 2.42349 2.44905 2.47685 2.48945 Alpha virt. eigenvalues -- 2.51395 2.55167 2.56105 2.58927 2.59568 Alpha virt. eigenvalues -- 2.63540 2.65679 2.66391 2.67385 2.68552 Alpha virt. eigenvalues -- 2.69352 2.70512 2.72615 2.75145 2.76086 Alpha virt. eigenvalues -- 2.76524 2.76970 2.80361 2.81732 2.83855 Alpha virt. eigenvalues -- 2.83970 2.85179 2.85793 2.87744 2.90692 Alpha virt. eigenvalues -- 2.91425 2.93175 2.95570 2.96662 2.99102 Alpha virt. eigenvalues -- 3.06604 3.07054 3.08602 3.10610 3.11753 Alpha virt. eigenvalues -- 3.12232 3.12789 3.16596 3.18204 3.18799 Alpha virt. eigenvalues -- 3.20267 3.21796 3.24241 3.24944 3.27630 Alpha virt. eigenvalues -- 3.28390 3.29799 3.30035 3.31753 3.32974 Alpha virt. eigenvalues -- 3.34604 3.35519 3.36660 3.38335 3.39901 Alpha virt. eigenvalues -- 3.40444 3.43159 3.45032 3.45995 3.47241 Alpha virt. eigenvalues -- 3.47957 3.49897 3.50655 3.51819 3.53004 Alpha virt. eigenvalues -- 3.53762 3.56302 3.56673 3.57948 3.58853 Alpha virt. eigenvalues -- 3.60417 3.60905 3.62983 3.63502 3.64998 Alpha virt. eigenvalues -- 3.66252 3.67151 3.68006 3.68806 3.70444 Alpha virt. eigenvalues -- 3.71510 3.73224 3.73983 3.76579 3.77228 Alpha virt. eigenvalues -- 3.77580 3.80494 3.81057 3.83242 3.85845 Alpha virt. eigenvalues -- 3.87877 3.89661 3.90259 3.91825 3.92979 Alpha virt. eigenvalues -- 3.94260 3.98529 3.99988 4.03270 4.05046 Alpha virt. eigenvalues -- 4.06578 4.14732 4.17555 4.20325 4.21747 Alpha virt. eigenvalues -- 4.22858 4.25897 4.28767 4.29399 4.30849 Alpha virt. eigenvalues -- 4.32376 4.35537 4.41155 4.44370 4.50296 Alpha virt. eigenvalues -- 4.52844 4.59906 4.61788 4.69651 4.86202 Alpha virt. eigenvalues -- 4.91556 5.09566 5.29974 5.41424 6.06818 Alpha virt. eigenvalues -- 6.82382 6.88614 7.06116 7.26592 7.30243 Alpha virt. eigenvalues -- 23.66881 23.86290 23.95915 23.98674 24.02328 Alpha virt. eigenvalues -- 24.03313 24.04934 24.09012 24.09325 24.15962 Alpha virt. eigenvalues -- 24.17274 24.29359 50.06760 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 10.449527 -2.485095 -0.201505 -0.514431 0.180091 -0.776047 2 C -2.485095 11.247534 -2.209927 -0.682867 -0.236728 0.319214 3 C -0.201505 -2.209927 9.147219 -0.072210 -0.170505 -0.232937 4 C -0.514431 -0.682867 -0.072210 6.039435 0.330292 0.233934 5 C 0.180091 -0.236728 -0.170505 0.330292 5.659148 0.128626 6 C -0.776047 0.319214 -0.232937 0.233934 0.128626 5.966027 7 C 0.312537 -0.383408 -0.027252 0.059044 -0.042468 0.069437 8 H -0.014992 -0.079751 0.018598 0.006293 0.020328 -0.043531 9 H 0.000797 0.013225 -0.001318 0.005065 -0.053767 0.407504 10 H 0.002026 0.001856 0.005935 -0.052472 0.423163 -0.063201 11 H -0.000085 0.034842 -0.050715 0.415942 -0.101954 0.017880 12 C -0.548472 0.114744 -0.480081 0.458399 -0.088978 0.161586 13 O -0.000160 -0.202018 -0.030318 0.037226 0.045351 -0.018087 14 C 0.342091 -0.005668 0.058875 -0.404488 -0.006497 -0.071332 15 H -0.001531 -0.032619 0.000954 0.008883 -0.000103 0.002605 16 H -0.124943 0.052832 -0.006800 0.017707 -0.000732 0.002886 17 H 0.011064 -0.021623 -0.000393 0.002730 0.001446 -0.000432 18 C -1.181749 0.702319 -0.174521 0.110763 -0.012769 0.150388 19 C -0.213009 0.128699 0.062599 0.027881 0.003399 -0.008112 20 H -0.006951 -0.018971 -0.000467 0.004790 -0.000428 -0.003479 21 H -0.006194 0.015273 0.001762 -0.001166 -0.000378 -0.003200 22 H 0.016837 0.004661 0.002244 -0.000080 -0.000175 -0.000317 23 C 0.699111 -0.345169 -0.035252 -0.042160 0.003372 -0.033903 24 H -0.013628 -0.005662 0.013580 -0.000047 0.000264 -0.000083 25 H 0.011442 0.004463 0.002100 0.000137 -0.000031 0.000346 26 H -0.010484 -0.009711 -0.009861 0.000292 -0.000065 -0.000166 27 H -0.012323 -0.013378 -0.005409 -0.000370 -0.000991 -0.003558 28 H 0.519176 -0.154504 0.038240 -0.007537 -0.000395 0.004160 29 H 0.426442 -0.078279 0.030495 0.008923 0.008848 -0.009879 7 8 9 10 11 12 1 C 0.312537 -0.014992 0.000797 0.002026 -0.000085 -0.548472 2 C -0.383408 -0.079751 0.013225 0.001856 0.034842 0.114744 3 C -0.027252 0.018598 -0.001318 0.005935 -0.050715 -0.480081 4 C 0.059044 0.006293 0.005065 -0.052472 0.415942 0.458399 5 C -0.042468 0.020328 -0.053767 0.423163 -0.101954 -0.088978 6 C 0.069437 -0.043531 0.407504 -0.063201 0.017880 0.161586 7 C 5.770825 0.426575 -0.035794 0.020425 0.010195 -0.113498 8 H 0.426575 0.586820 -0.006148 -0.000432 0.000085 -0.005016 9 H -0.035794 -0.006148 0.586273 -0.005201 -0.000393 0.000417 10 H 0.020425 -0.000432 -0.005201 0.583170 -0.005716 0.001076 11 H 0.010195 0.000085 -0.000393 -0.005716 0.537446 -0.000933 12 C -0.113498 -0.005016 0.000417 0.001076 -0.000933 6.342745 13 O 0.006767 0.000028 0.000004 0.000142 0.009759 0.392209 14 C 0.031139 0.003289 -0.000077 0.000097 0.011408 -0.808583 15 H 0.003535 -0.000030 -0.000001 -0.000000 0.000003 0.016636 16 H 0.010005 -0.000015 -0.000001 -0.000000 -0.000010 -0.035960 17 H -0.002936 -0.000002 0.000000 -0.000001 -0.000053 -0.049155 18 C 0.106860 0.000458 -0.000251 -0.000174 -0.000599 0.210414 19 C -0.067615 -0.005339 -0.000079 0.000056 -0.000039 0.037970 20 H 0.016458 -0.001462 0.000024 0.000000 -0.000000 0.000932 21 H -0.012267 0.000069 0.000003 0.000000 -0.000000 -0.002021 22 H -0.002773 0.000109 -0.000000 -0.000000 0.000000 0.001126 23 C 0.001478 0.001294 -0.000046 -0.000000 0.000058 -0.111924 24 H -0.007154 0.000007 -0.000000 -0.000000 0.000000 0.009321 25 H 0.001409 0.000012 0.000000 -0.000000 0.000000 0.000845 26 H 0.005883 0.000028 -0.000000 0.000000 -0.000000 0.000387 27 H 0.008009 0.000156 -0.000001 0.000001 0.000019 -0.012491 28 H -0.000353 0.005385 -0.000100 -0.000001 0.000029 -0.009998 29 H -0.001886 0.000444 0.000027 -0.000005 -0.000047 0.006477 13 14 15 16 17 18 1 C -0.000160 0.342091 -0.001531 -0.124943 0.011064 -1.181749 2 C -0.202018 -0.005668 -0.032619 0.052832 -0.021623 0.702319 3 C -0.030318 0.058875 0.000954 -0.006800 -0.000393 -0.174521 4 C 0.037226 -0.404488 0.008883 0.017707 0.002730 0.110763 5 C 0.045351 -0.006497 -0.000103 -0.000732 0.001446 -0.012769 6 C -0.018087 -0.071332 0.002605 0.002886 -0.000432 0.150388 7 C 0.006767 0.031139 0.003535 0.010005 -0.002936 0.106860 8 H 0.000028 0.003289 -0.000030 -0.000015 -0.000002 0.000458 9 H 0.000004 -0.000077 -0.000001 -0.000001 0.000000 -0.000251 10 H 0.000142 0.000097 -0.000000 -0.000000 -0.000001 -0.000174 11 H 0.009759 0.011408 0.000003 -0.000010 -0.000053 -0.000599 12 C 0.392209 -0.808583 0.016636 -0.035960 -0.049155 0.210414 13 O 8.286126 -0.067216 0.002680 0.002443 0.004255 0.005002 14 C -0.067216 6.417645 0.362185 0.410681 0.440263 -0.272380 15 H 0.002680 0.362185 0.597741 -0.030425 -0.025462 -0.019365 16 H 0.002443 0.410681 -0.030425 0.559174 -0.024911 0.035633 17 H 0.004255 0.440263 -0.025462 -0.024911 0.526523 -0.005233 18 C 0.005002 -0.272380 -0.019365 0.035633 -0.005233 5.928166 19 C 0.000997 -0.037982 0.008740 -0.001220 -0.000147 0.194888 20 H -0.000008 -0.002092 0.000005 -0.000008 0.000001 -0.048624 21 H 0.000004 0.002438 0.000004 0.000012 -0.000000 -0.014113 22 H 0.000001 0.000648 -0.000207 -0.000004 -0.000004 -0.040624 23 C -0.003649 0.113608 -0.005644 -0.014251 0.001613 -0.268826 24 H 0.000003 -0.005974 0.000501 -0.000281 0.000011 -0.024576 25 H -0.000001 0.001122 -0.000295 -0.000048 0.000021 -0.044607 26 H 0.000004 -0.002939 0.000004 0.000186 0.000001 -0.013533 27 H 0.000421 -0.005488 0.008813 0.001273 -0.000101 0.401415 28 H 0.000082 0.016805 0.002350 0.001644 -0.000217 -0.071922 29 H -0.000352 -0.043733 -0.026536 0.003970 0.004047 -0.031386 19 20 21 22 23 24 1 C -0.213009 -0.006951 -0.006194 0.016837 0.699111 -0.013628 2 C 0.128699 -0.018971 0.015273 0.004661 -0.345169 -0.005662 3 C 0.062599 -0.000467 0.001762 0.002244 -0.035252 0.013580 4 C 0.027881 0.004790 -0.001166 -0.000080 -0.042160 -0.000047 5 C 0.003399 -0.000428 -0.000378 -0.000175 0.003372 0.000264 6 C -0.008112 -0.003479 -0.003200 -0.000317 -0.033903 -0.000083 7 C -0.067615 0.016458 -0.012267 -0.002773 0.001478 -0.007154 8 H -0.005339 -0.001462 0.000069 0.000109 0.001294 0.000007 9 H -0.000079 0.000024 0.000003 -0.000000 -0.000046 -0.000000 10 H 0.000056 0.000000 0.000000 -0.000000 -0.000000 -0.000000 11 H -0.000039 -0.000000 -0.000000 0.000000 0.000058 0.000000 12 C 0.037970 0.000932 -0.002021 0.001126 -0.111924 0.009321 13 O 0.000997 -0.000008 0.000004 0.000001 -0.003649 0.000003 14 C -0.037982 -0.002092 0.002438 0.000648 0.113608 -0.005974 15 H 0.008740 0.000005 0.000004 -0.000207 -0.005644 0.000501 16 H -0.001220 -0.000008 0.000012 -0.000004 -0.014251 -0.000281 17 H -0.000147 0.000001 -0.000000 -0.000004 0.001613 0.000011 18 C 0.194888 -0.048624 -0.014113 -0.040624 -0.268826 -0.024576 19 C 5.468001 0.442364 0.378422 0.405996 -0.193936 0.008376 20 H 0.442364 0.541248 -0.033780 -0.025553 0.004884 -0.000424 21 H 0.378422 -0.033780 0.564719 -0.031499 0.007719 -0.000279 22 H 0.405996 -0.025553 -0.031499 0.568844 -0.015444 0.000197 23 C -0.193936 0.004884 0.007719 -0.015444 5.597825 0.400308 24 H 0.008376 -0.000424 -0.000279 0.000197 0.400308 0.567276 25 H -0.018240 0.000055 -0.000459 0.003470 0.416461 -0.025102 26 H 0.005186 -0.000203 0.003540 -0.000340 0.403870 -0.031978 27 H -0.066660 -0.006610 0.008814 -0.005953 -0.021576 -0.008809 28 H -0.017356 -0.000362 0.001532 -0.000004 0.010815 -0.000649 29 H 0.011771 -0.000295 0.000201 -0.000334 -0.011441 0.004471 25 26 27 28 29 1 C 0.011442 -0.010484 -0.012323 0.519176 0.426442 2 C 0.004463 -0.009711 -0.013378 -0.154504 -0.078279 3 C 0.002100 -0.009861 -0.005409 0.038240 0.030495 4 C 0.000137 0.000292 -0.000370 -0.007537 0.008923 5 C -0.000031 -0.000065 -0.000991 -0.000395 0.008848 6 C 0.000346 -0.000166 -0.003558 0.004160 -0.009879 7 C 0.001409 0.005883 0.008009 -0.000353 -0.001886 8 H 0.000012 0.000028 0.000156 0.005385 0.000444 9 H 0.000000 -0.000000 -0.000001 -0.000100 0.000027 10 H -0.000000 0.000000 0.000001 -0.000001 -0.000005 11 H 0.000000 -0.000000 0.000019 0.000029 -0.000047 12 C 0.000845 0.000387 -0.012491 -0.009998 0.006477 13 O -0.000001 0.000004 0.000421 0.000082 -0.000352 14 C 0.001122 -0.002939 -0.005488 0.016805 -0.043733 15 H -0.000295 0.000004 0.008813 0.002350 -0.026536 16 H -0.000048 0.000186 0.001273 0.001644 0.003970 17 H 0.000021 0.000001 -0.000101 -0.000217 0.004047 18 C -0.044607 -0.013533 0.401415 -0.071922 -0.031386 19 C -0.018240 0.005186 -0.066660 -0.017356 0.011771 20 H 0.000055 -0.000203 -0.006610 -0.000362 -0.000295 21 H -0.000459 0.003540 0.008814 0.001532 0.000201 22 H 0.003470 -0.000340 -0.005953 -0.000004 -0.000334 23 C 0.416461 0.403870 -0.021576 0.010815 -0.011441 24 H -0.025102 -0.031978 -0.008809 -0.000649 0.004471 25 H 0.561779 -0.031217 -0.005501 -0.000151 0.000175 26 H -0.031217 0.555734 0.008403 0.004081 -0.000383 27 H -0.005501 0.008403 0.663727 0.008560 -0.002467 28 H -0.000151 0.004081 0.008560 0.571891 -0.036497 29 H 0.000175 -0.000383 -0.002467 -0.036497 0.636849 Mulliken charges: 1 1 C -0.859544 2 C 0.325717 3 C 0.326867 4 C 0.010094 5 C -0.087362 6 C -0.196328 7 C -0.163177 8 H 0.086740 9 H 0.089838 10 H 0.089257 11 H 0.122878 12 C 0.511828 13 O -0.471692 14 C -0.477843 15 H 0.126579 16 H 0.141163 17 H 0.138693 18 C 0.378945 19 C -0.555612 20 H 0.138958 21 H 0.120843 22 H 0.119180 23 C -0.559196 24 H 0.120330 25 H 0.121813 26 H 0.123282 27 H 0.062074 28 H 0.115296 29 H 0.100379 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.643870 2 C 0.325717 3 C 0.326867 4 C 0.132972 5 C 0.001895 6 C -0.106489 7 C -0.076437 12 C 0.511828 13 O -0.471692 14 C -0.071409 18 C 0.441019 19 C -0.176630 23 C -0.193770 Electronic spatial extent (au): = 2620.7039 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0487 Y= -2.8978 Z= -0.7845 Tot= 3.6346 Quadrupole moment (field-independent basis, Debye-Ang): XX= -77.7141 YY= -86.0406 ZZ= -81.7072 XY= 8.2886 XZ= -0.2975 YZ= -1.5754 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.1066 YY= -4.2200 ZZ= 0.1134 XY= 8.2886 XZ= -0.2975 YZ= -1.5754 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -17.7213 YYY= -32.1716 ZZZ= 1.8431 XYY= 14.8696 XXY= -13.9840 XXZ= 7.3280 XZZ= 6.1713 YZZ= 6.4924 YYZ= -11.3770 XYZ= 4.7226 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2019.1903 YYYY= -1348.3731 ZZZZ= -261.7647 XXXY= 21.9210 XXXZ= -16.7682 YYYX= 82.6325 YYYZ= -4.2735 ZZZX= -0.9086 ZZZY= 0.1997 XXYY= -575.8426 XXZZ= -397.3705 YYZZ= -262.4230 XXYZ= -3.1810 YYXZ= 5.7708 ZZXY= -9.7018 N-N= 7.893270786061D+02 E-N=-2.838382643023D+03 KE= 5.400160299440D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009622316 0.002468798 -0.001299760 2 6 0.001032717 0.001760592 0.004845113 3 6 -0.003867538 0.000543729 -0.001957771 4 6 0.001302912 -0.001409024 0.002348141 5 6 0.001574187 0.000522899 -0.002168837 6 6 -0.001036184 -0.000013840 -0.001230048 7 6 -0.001808506 -0.000487399 -0.000228094 8 1 -0.000375561 -0.000097950 0.000164291 9 1 -0.000181439 0.000008179 -0.000236245 10 1 0.000146994 0.000220072 -0.000056122 11 1 0.003555355 0.000129785 -0.003046020 12 6 0.002448128 -0.000491194 -0.005143648 13 8 -0.004635467 0.000100356 0.003919039 14 6 0.018231175 -0.001542409 0.000873000 15 1 0.015951498 0.008282690 0.004217691 16 1 0.007867785 -0.000196768 0.002221873 17 1 0.001881314 0.000280482 0.001411909 18 6 -0.009438571 -0.000270616 -0.002589329 19 6 0.000061216 -0.001313715 0.000599882 20 1 0.000253688 0.000332703 -0.000374730 21 1 0.000779741 0.000112403 0.000075232 22 1 0.000044197 0.000133313 -0.000005505 23 6 -0.000747785 -0.001273130 -0.000663211 24 1 -0.000051440 0.000444357 -0.001558609 25 1 0.000137699 0.000308190 -0.000021784 26 1 0.000802468 0.000029419 0.000660350 27 1 -0.006119913 -0.007221174 0.000313763 28 1 0.000436968 -0.001107434 -0.000144777 29 1 -0.018623321 -0.000253316 -0.000925794 ------------------------------------------------------------------- Cartesian Forces: Max 0.018623321 RMS 0.004227464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.124695926 RMS 0.020365251 Search for a local minimum. Step number 1 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00342 0.00344 0.00478 0.00602 Eigenvalues --- 0.00609 0.00774 0.01415 0.01596 0.01955 Eigenvalues --- 0.02147 0.02163 0.02176 0.02239 0.02240 Eigenvalues --- 0.02260 0.03479 0.03807 0.04611 0.04950 Eigenvalues --- 0.05369 0.05375 0.05485 0.05510 0.05542 Eigenvalues --- 0.07030 0.07403 0.09679 0.13074 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16533 0.17045 0.21998 Eigenvalues --- 0.22033 0.22483 0.24458 0.24995 0.24997 Eigenvalues --- 0.25000 0.25000 0.27688 0.29234 0.29248 Eigenvalues --- 0.30201 0.31161 0.32438 0.34161 0.34199 Eigenvalues --- 0.34214 0.34427 0.34455 0.34458 0.34516 Eigenvalues --- 0.34559 0.34581 0.34605 0.34914 0.35064 Eigenvalues --- 0.35521 0.35536 0.35619 0.35847 0.40781 Eigenvalues --- 0.41978 0.44788 0.46403 0.46980 0.47810 Eigenvalues --- 0.96602 RFO step: Lambda=-1.52657299D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.498 Iteration 1 RMS(Cart)= 0.21544945 RMS(Int)= 0.01142224 Iteration 2 RMS(Cart)= 0.08053691 RMS(Int)= 0.00119188 Iteration 3 RMS(Cart)= 0.00248838 RMS(Int)= 0.00013535 Iteration 4 RMS(Cart)= 0.00000352 RMS(Int)= 0.00013534 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85706 0.00593 0.00000 0.00637 0.00637 2.86342 R2 2.92825 0.00805 0.00000 0.00934 0.00934 2.93759 R3 2.07059 -0.00078 0.00000 -0.00079 -0.00079 2.06981 R4 2.05815 -0.01364 0.00000 -0.01354 -0.01354 2.04460 R5 2.67955 0.04979 0.00000 0.04395 0.04399 2.72354 R6 2.64232 0.00611 0.00000 0.00556 0.00555 2.64788 R7 2.65255 0.00369 0.00000 0.00355 0.00360 2.65615 R8 2.83350 0.03566 0.00000 0.03725 0.03725 2.87075 R9 2.61814 -0.00666 0.00000 -0.00582 -0.00581 2.61233 R10 2.04322 0.00117 0.00000 0.00114 0.00114 2.04436 R11 2.62487 -0.01165 0.00000 -0.01035 -0.01039 2.61448 R12 2.04681 -0.00007 0.00000 -0.00007 -0.00007 2.04674 R13 2.62338 -0.00869 0.00000 -0.00737 -0.00742 2.61596 R14 2.04813 0.00006 0.00000 0.00006 0.00006 2.04820 R15 2.04837 0.00022 0.00000 0.00021 0.00021 2.04858 R16 2.30031 -0.00157 0.00000 -0.00070 -0.00070 2.29961 R17 2.87565 -0.00402 0.00000 -0.00441 -0.00441 2.87124 R18 2.06320 -0.01633 0.00000 -0.01632 -0.01632 2.04689 R19 2.06615 -0.00342 0.00000 -0.00343 -0.00343 2.06272 R20 2.05571 0.00150 0.00000 0.00148 0.00148 2.05720 R21 2.89518 -0.00040 0.00000 -0.00045 -0.00045 2.89473 R22 2.89488 0.00152 0.00000 0.00171 0.00171 2.89658 R23 2.06467 -0.00180 0.00000 -0.00180 -0.00180 2.06287 R24 2.06360 -0.00045 0.00000 -0.00045 -0.00045 2.06315 R25 2.06996 -0.00064 0.00000 -0.00065 -0.00065 2.06931 R26 2.06564 -0.00011 0.00000 -0.00011 -0.00011 2.06553 R27 2.06397 0.00049 0.00000 0.00049 0.00049 2.06445 R28 2.06569 -0.00025 0.00000 -0.00025 -0.00025 2.06544 R29 2.06971 -0.00089 0.00000 -0.00090 -0.00090 2.06881 A1 2.01117 0.00073 0.00000 0.00208 0.00189 2.01306 A2 1.88489 -0.00083 0.00000 -0.00561 -0.00569 1.87920 A3 1.91731 0.00206 0.00000 0.00864 0.00841 1.92572 A4 1.88693 -0.00854 0.00000 -0.01889 -0.01888 1.86805 A5 1.88389 0.00954 0.00000 0.02087 0.02076 1.90465 A6 1.87511 -0.00356 0.00000 -0.00856 -0.00841 1.86670 A7 2.17344 0.08104 0.00000 0.09919 0.09918 2.27262 A8 2.05617 -0.07061 0.00000 -0.08851 -0.08853 1.96764 A9 2.05347 -0.01041 0.00000 -0.01061 -0.01059 2.04288 A10 2.07851 -0.02361 0.00000 -0.02718 -0.02710 2.05141 A11 2.13993 0.12470 0.00000 0.15329 0.15322 2.29315 A12 2.06460 -0.10113 0.00000 -0.12625 -0.12628 1.93832 A13 2.12916 0.02076 0.00000 0.02706 0.02711 2.15626 A14 2.08558 -0.01502 0.00000 -0.02091 -0.02094 2.06464 A15 2.06843 -0.00573 0.00000 -0.00611 -0.00614 2.06229 A16 2.07768 0.00029 0.00000 -0.00307 -0.00310 2.07458 A17 2.09833 -0.00030 0.00000 0.00129 0.00130 2.09963 A18 2.10711 -0.00000 0.00000 0.00175 0.00177 2.10888 A19 2.08919 -0.00271 0.00000 -0.00688 -0.00698 2.08221 A20 2.10123 0.00166 0.00000 0.00392 0.00397 2.10520 A21 2.09275 0.00106 0.00000 0.00297 0.00302 2.09577 A22 2.13792 0.01564 0.00000 0.02056 0.02050 2.15843 A23 2.06623 -0.00747 0.00000 -0.00972 -0.00969 2.05653 A24 2.07904 -0.00817 0.00000 -0.01084 -0.01082 2.06822 A25 2.13480 -0.05791 0.00000 -0.07168 -0.07170 2.06310 A26 2.07365 0.10234 0.00000 0.12668 0.12665 2.20030 A27 2.07473 -0.04441 0.00000 -0.05496 -0.05499 2.01974 A28 1.95377 0.00814 0.00000 0.01425 0.01421 1.96798 A29 1.93440 0.00036 0.00000 0.00141 0.00132 1.93573 A30 1.88407 -0.00647 0.00000 -0.01236 -0.01236 1.87171 A31 1.87830 0.00317 0.00000 0.00883 0.00872 1.88701 A32 1.91661 -0.00347 0.00000 -0.00699 -0.00695 1.90966 A33 1.89613 -0.00201 0.00000 -0.00573 -0.00577 1.89036 A34 1.96467 -0.00148 0.00000 -0.00279 -0.00278 1.96189 A35 1.91215 0.00010 0.00000 0.00068 0.00068 1.91283 A36 1.87314 0.00343 0.00000 0.00785 0.00784 1.88098 A37 1.93516 0.00055 0.00000 -0.00007 -0.00007 1.93509 A38 1.89442 -0.00304 0.00000 -0.00723 -0.00722 1.88719 A39 1.88132 0.00060 0.00000 0.00193 0.00191 1.88323 A40 1.95596 -0.00032 0.00000 -0.00052 -0.00052 1.95545 A41 1.93952 -0.00061 0.00000 -0.00100 -0.00100 1.93852 A42 1.93003 0.00010 0.00000 0.00019 0.00019 1.93022 A43 1.88242 0.00040 0.00000 0.00057 0.00057 1.88299 A44 1.87727 0.00023 0.00000 0.00043 0.00043 1.87770 A45 1.87543 0.00026 0.00000 0.00042 0.00042 1.87585 A46 1.93863 0.00217 0.00000 0.00351 0.00351 1.94214 A47 1.93796 0.00005 0.00000 0.00014 0.00014 1.93810 A48 1.93849 -0.00082 0.00000 -0.00141 -0.00141 1.93708 A49 1.88374 -0.00084 0.00000 -0.00113 -0.00113 1.88261 A50 1.88522 -0.00090 0.00000 -0.00155 -0.00155 1.88367 A51 1.87736 0.00025 0.00000 0.00031 0.00031 1.87766 D1 1.46883 0.01302 0.00000 0.03471 0.03478 1.50360 D2 -1.68795 0.01464 0.00000 0.03995 0.03992 -1.64803 D3 -2.70320 0.00188 0.00000 0.00758 0.00763 -2.69557 D4 0.42320 0.00351 0.00000 0.01282 0.01278 0.43598 D5 -0.66311 -0.00172 0.00000 -0.00112 -0.00110 -0.66421 D6 2.46329 -0.00009 0.00000 0.00412 0.00405 2.46734 D7 1.14271 -0.00573 0.00000 -0.01492 -0.01495 1.12775 D8 -2.97869 -0.00600 0.00000 -0.01648 -0.01651 -2.99521 D9 -0.94059 -0.00334 0.00000 -0.00947 -0.00949 -0.95008 D10 -0.96734 0.00122 0.00000 0.00500 0.00494 -0.96240 D11 1.19444 0.00095 0.00000 0.00345 0.00338 1.19782 D12 -3.05064 0.00361 0.00000 0.01045 0.01040 -3.04023 D13 -2.99069 0.00486 0.00000 0.01397 0.01406 -2.97663 D14 -0.82890 0.00459 0.00000 0.01241 0.01250 -0.81641 D15 1.20920 0.00725 0.00000 0.01942 0.01952 1.22872 D16 -3.14064 0.00438 0.00000 0.01402 0.01412 -3.12652 D17 0.01994 0.00843 0.00000 0.02405 0.02465 0.04459 D18 0.01612 0.00324 0.00000 0.00941 0.00936 0.02547 D19 -3.10648 0.00728 0.00000 0.01945 0.01989 -3.08660 D20 3.12752 -0.00439 0.00000 -0.01214 -0.01176 3.11576 D21 -0.01485 -0.00263 0.00000 -0.00700 -0.00672 -0.02157 D22 -0.02820 -0.00202 0.00000 -0.00622 -0.00624 -0.03444 D23 3.11261 -0.00025 0.00000 -0.00109 -0.00120 3.11141 D24 0.00939 -0.00269 0.00000 -0.00696 -0.00712 0.00227 D25 -3.13852 -0.00057 0.00000 -0.00084 -0.00113 -3.13966 D26 3.13281 -0.00412 0.00000 -0.01354 -0.01269 3.12012 D27 -0.01510 -0.00200 0.00000 -0.00742 -0.00670 -0.02180 D28 -3.14159 0.00093 0.00000 0.00337 0.00331 -3.13829 D29 -0.00310 0.00547 0.00000 0.01759 0.01741 0.01431 D30 0.01885 0.00416 0.00000 0.01233 0.01251 0.03136 D31 -3.12584 0.00870 0.00000 0.02655 0.02661 -3.09923 D32 -0.02371 0.00020 0.00000 0.00019 0.00039 -0.02332 D33 3.12958 0.00107 0.00000 0.00295 0.00302 3.13260 D34 3.12414 -0.00186 0.00000 -0.00582 -0.00554 3.11860 D35 -0.00576 -0.00099 0.00000 -0.00306 -0.00291 -0.00867 D36 0.01191 0.00119 0.00000 0.00336 0.00335 0.01526 D37 -3.12381 0.00027 0.00000 0.00095 0.00093 -3.12288 D38 -3.14144 0.00031 0.00000 0.00058 0.00070 -3.14074 D39 0.00603 -0.00061 0.00000 -0.00183 -0.00172 0.00430 D40 0.01436 -0.00020 0.00000 -0.00028 -0.00031 0.01405 D41 -3.12645 -0.00198 0.00000 -0.00545 -0.00538 -3.13183 D42 -3.13308 0.00071 0.00000 0.00212 0.00210 -3.13097 D43 0.00930 -0.00107 0.00000 -0.00306 -0.00297 0.00633 D44 -0.89194 -0.00685 0.00000 -0.01752 -0.01762 -0.90957 D45 1.20528 0.00292 0.00000 0.00429 0.00427 1.20955 D46 -3.00332 -0.00328 0.00000 -0.00945 -0.00946 -3.01277 D47 2.24666 -0.00250 0.00000 -0.00385 -0.00387 2.24279 D48 -1.93931 0.00727 0.00000 0.01796 0.01803 -1.92128 D49 0.13528 0.00106 0.00000 0.00423 0.00430 0.13958 D50 -1.02674 -0.00052 0.00000 -0.00122 -0.00123 -1.02797 D51 1.08079 -0.00066 0.00000 -0.00156 -0.00156 1.07923 D52 -3.12113 -0.00066 0.00000 -0.00155 -0.00156 -3.12268 D53 3.10746 0.00002 0.00000 -0.00003 -0.00003 3.10743 D54 -1.06819 -0.00012 0.00000 -0.00037 -0.00037 -1.06855 D55 1.01308 -0.00012 0.00000 -0.00037 -0.00037 1.01271 D56 1.04414 0.00083 0.00000 0.00209 0.00209 1.04623 D57 -3.13151 0.00070 0.00000 0.00175 0.00176 -3.12975 D58 -1.05025 0.00070 0.00000 0.00176 0.00176 -1.04849 D59 1.03274 0.00174 0.00000 0.00408 0.00408 1.03682 D60 3.12910 0.00216 0.00000 0.00509 0.00509 3.13420 D61 -1.06586 0.00197 0.00000 0.00464 0.00464 -1.06122 D62 -3.07146 0.00030 0.00000 0.00096 0.00096 -3.07051 D63 -0.97510 0.00072 0.00000 0.00197 0.00197 -0.97313 D64 1.11313 0.00053 0.00000 0.00151 0.00152 1.11464 D65 -1.00020 -0.00272 0.00000 -0.00669 -0.00669 -1.00690 D66 1.09616 -0.00230 0.00000 -0.00568 -0.00568 1.09048 D67 -3.09880 -0.00249 0.00000 -0.00613 -0.00613 -3.10494 Item Value Threshold Converged? Maximum Force 0.124696 0.000450 NO RMS Force 0.020365 0.000300 NO Maximum Displacement 1.443961 0.001800 NO RMS Displacement 0.291309 0.001200 NO Predicted change in Energy=-6.463630D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.110573 -0.034803 -0.093784 2 6 0 0.031284 -0.017380 1.414719 3 6 0 1.213620 0.027240 2.237667 4 6 0 1.035781 0.014731 3.631888 5 6 0 -0.202712 -0.040249 4.243530 6 6 0 -1.337910 -0.057587 3.452862 7 6 0 -1.204333 -0.038007 2.075154 8 1 0 -2.102572 -0.042647 1.468244 9 1 0 -2.323663 -0.082980 3.902748 10 1 0 -0.278436 -0.055713 5.323858 11 1 0 1.914958 0.049689 4.261319 12 6 0 2.686058 0.121776 1.876052 13 8 0 3.500380 0.139474 2.780164 14 6 0 3.258215 0.211650 0.471372 15 1 0 2.891103 -0.570853 -0.181441 16 1 0 3.020337 1.174108 0.014692 17 1 0 4.340479 0.132442 0.558125 18 6 0 -0.034464 -1.440555 -0.752995 19 6 0 -1.196477 -2.346064 -0.333152 20 1 0 -1.231172 -2.493248 0.748099 21 1 0 -2.157270 -1.924168 -0.646160 22 1 0 -1.103524 -3.331097 -0.797684 23 6 0 0.018281 -1.291263 -2.277600 24 1 0 0.886415 -0.705611 -2.588772 25 1 0 0.079836 -2.267294 -2.765644 26 1 0 -0.879078 -0.789465 -2.653708 27 1 0 0.896268 -1.910348 -0.429457 28 1 0 -1.092904 0.382311 -0.340181 29 1 0 0.629288 0.610545 -0.548499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515259 0.000000 3 C 2.681977 1.441233 0.000000 4 C 3.898361 2.434314 1.405574 0.000000 5 C 4.338296 2.838564 2.456428 1.382386 0.000000 6 C 3.753076 2.455675 2.827402 2.381531 1.383521 7 C 2.429118 1.401195 2.424286 2.728426 2.388536 8 H 2.531413 2.134677 3.405000 3.812336 3.363285 9 H 4.568628 3.426422 3.911140 3.371761 2.148579 10 H 5.420283 3.921577 3.428949 2.143569 1.083090 11 H 4.803835 3.414067 2.141856 1.081831 2.119654 12 C 3.424312 2.698151 1.519137 2.412019 3.738475 13 O 4.618326 3.731443 2.352907 2.610603 3.985804 14 C 3.424744 3.369783 2.708167 3.868702 5.125489 15 H 3.050424 3.321539 3.003955 4.280959 5.425274 16 H 3.357950 3.509153 3.085636 4.285643 5.453969 17 H 4.501646 4.396062 3.550940 4.514744 5.852573 18 C 1.554507 2.593980 3.557554 4.742413 5.191765 19 C 2.564842 3.159940 4.248558 5.126194 5.220188 20 H 2.829923 2.857989 3.814273 4.443565 4.392376 21 H 2.839682 3.559892 4.846375 5.679489 5.592719 22 H 3.513827 4.142853 5.085365 5.949142 6.087279 23 C 2.522765 3.905914 4.853341 6.137017 6.643719 24 H 2.769283 4.151246 4.892713 6.264009 6.950485 25 H 3.486991 4.747621 5.619917 6.859292 7.359896 26 H 2.777288 4.239926 5.382559 6.619829 6.970702 27 H 2.155011 2.780739 3.311874 4.496657 5.151877 28 H 1.095295 2.122081 3.477274 4.521477 4.688434 29 H 1.081958 2.146188 2.905926 4.242154 4.907066 6 7 8 9 10 6 C 0.000000 7 C 1.384307 0.000000 8 H 2.126885 1.084064 0.000000 9 H 1.083859 2.143600 2.444855 0.000000 10 H 2.150143 3.378118 4.265373 2.490633 0.000000 11 H 3.353545 3.810116 4.893908 4.255829 2.439483 12 C 4.325601 3.898758 4.808775 5.408024 4.550505 13 O 4.888805 4.760553 5.757375 5.935416 4.559378 14 C 5.485083 4.748555 5.458613 6.558849 6.010491 15 H 5.599657 4.706244 5.285569 6.641717 6.373356 16 H 5.686160 4.854128 5.462372 6.727227 6.370370 17 H 6.376497 5.751119 6.509368 7.459470 6.639427 18 C 4.615279 3.366624 3.341424 5.362777 6.237424 19 C 4.426176 3.335735 3.061333 4.933046 6.171732 20 H 3.641370 2.791058 2.698775 4.117613 5.271324 21 H 4.577931 3.445467 2.830868 4.910216 6.531635 22 H 5.370097 4.371247 4.116603 5.842350 6.991579 23 C 6.016594 4.691684 4.482008 6.718731 7.706931 24 H 6.470618 5.154524 5.082611 7.268569 8.024273 25 H 6.750009 5.481983 5.257163 7.417242 8.394015 26 H 6.167364 4.799231 4.364077 6.750783 8.033725 27 H 4.847337 3.767129 4.010313 5.698704 6.157941 28 H 3.826319 2.454165 2.114337 4.442264 5.739039 29 H 4.508565 3.265936 3.457885 5.386510 5.979335 11 12 13 14 15 11 H 0.000000 12 C 2.507846 0.000000 13 O 2.171507 1.216903 0.000000 14 C 4.024210 1.519396 2.322579 0.000000 15 H 4.590865 2.180609 3.105944 1.083166 0.000000 16 H 4.529903 2.164210 2.991445 1.091543 1.760698 17 H 4.427600 2.115219 2.375557 1.088621 1.772646 18 C 5.582509 4.093166 5.241643 3.882086 3.105156 19 C 6.043990 5.103420 6.158823 5.199369 4.459002 20 H 5.357926 4.843069 5.783433 5.248585 4.642499 21 H 6.675515 5.831404 6.928732 5.927738 5.247237 22 H 6.792235 5.782052 6.785410 5.760758 4.894461 23 C 6.939236 5.134836 6.304998 4.506969 3.628495 24 H 6.967935 4.884458 6.030958 3.978854 3.135630 25 H 7.623272 5.834843 6.946124 5.169674 4.178425 26 H 7.505226 5.836033 7.040565 5.280677 4.513774 27 H 5.184868 3.556438 4.613550 3.300479 2.415601 28 H 5.507420 4.388636 5.558218 4.429445 4.099516 29 H 5.010175 3.216776 4.420981 2.847896 2.578030 16 17 18 19 20 16 H 0.000000 17 H 1.767247 0.000000 18 C 4.093607 4.830474 0.000000 19 C 5.504010 6.131496 1.531825 0.000000 20 H 5.662395 6.162275 2.189419 1.091774 0.000000 21 H 6.069898 6.921033 2.179817 1.095032 1.767899 22 H 6.161417 6.593291 2.172334 1.093032 1.762875 23 C 4.510543 5.361872 1.532805 2.523711 3.487227 24 H 3.855514 4.747194 2.181338 3.480997 4.337571 25 H 5.312256 5.912635 2.178834 2.748125 3.757151 26 H 5.116778 6.197545 2.179450 2.812245 3.820882 27 H 3.771314 4.124427 1.091624 2.139790 2.500482 28 H 4.203764 5.512807 2.147918 2.730349 3.077712 29 H 2.520298 3.902069 2.165501 3.481570 3.843957 21 22 23 24 25 21 H 0.000000 22 H 1.764309 0.000000 23 C 2.791986 2.758536 0.000000 24 H 3.810859 3.749804 1.092462 0.000000 25 H 3.100741 2.530787 1.092984 1.766553 0.000000 26 H 2.636585 3.155170 1.094765 1.768675 1.765226 27 H 3.061249 2.480582 2.137699 2.472676 2.500348 28 H 2.558582 3.741499 2.790909 3.187073 3.778703 29 H 3.768185 4.312919 2.641967 2.441535 3.674178 26 27 28 29 26 H 0.000000 27 H 3.058680 0.000000 28 H 2.602151 3.036620 0.000000 29 H 2.943994 2.537784 1.749695 0.000000 Stoichiometry C12H16O Framework group C1[X(C12H16O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.347853 -0.052973 -0.843888 2 6 0 -0.043416 -0.518480 -0.464832 3 6 0 -1.199337 0.239575 -0.056971 4 6 0 -2.368491 -0.475568 0.254940 5 6 0 -2.460672 -1.853465 0.192539 6 6 0 -1.358145 -2.578457 -0.223336 7 6 0 -0.190307 -1.909511 -0.547327 8 1 0 0.662733 -2.489637 -0.880453 9 1 0 -1.404394 -3.658658 -0.299341 10 1 0 -3.386542 -2.351545 0.452854 11 1 0 -3.244064 0.081381 0.560777 12 6 0 -1.422489 1.736144 0.078166 13 8 0 -2.513467 2.123460 0.453138 14 6 0 -0.405495 2.823264 -0.225904 15 1 0 0.539803 2.665748 0.278921 16 1 0 -0.211319 2.886145 -1.298196 17 1 0 -0.836481 3.768455 0.099611 18 6 0 2.333981 0.132221 0.343438 19 6 0 2.644384 -1.187763 1.056026 20 1 0 1.743529 -1.662356 1.449971 21 1 0 3.128832 -1.897234 0.377015 22 1 0 3.323844 -1.020802 1.895773 23 6 0 3.620648 0.798894 -0.156088 24 1 0 3.414249 1.774689 -0.601843 25 1 0 4.329167 0.947432 0.662783 26 1 0 4.114455 0.180522 -0.912581 27 1 0 1.865320 0.805149 1.063971 28 1 0 1.782279 -0.808945 -1.506801 29 1 0 1.295247 0.868703 -1.408139 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9709216 0.6383475 0.4181002 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 447 symmetry adapted basis functions of A symmetry. 447 basis functions, 674 primitive gaussians, 473 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 775.0386970315 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 447 RedAO= T EigKep= 1.31D-06 NBF= 447 NBsUse= 446 1.00D-06 EigRej= 6.13D-07 NBFU= 446 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146500/Gau-2732612.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.990884 -0.011384 0.003978 -0.134177 Ang= -15.48 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -542.297591942 A.U. after 15 cycles NFock= 15 Conv=0.31D-08 -V/T= 2.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007072509 -0.005513207 0.001248086 2 6 0.002807513 0.002536393 0.009553836 3 6 -0.011081782 0.000233461 -0.004818771 4 6 -0.001855950 -0.001248819 0.005438624 5 6 0.000723211 0.000432817 -0.000449653 6 6 -0.003180688 -0.000328979 0.000564769 7 6 -0.000544767 -0.000765627 0.001723296 8 1 0.000221107 0.000082633 0.000593938 9 1 -0.000398654 0.000121570 -0.000371351 10 1 0.000476434 0.000197810 0.000104374 11 1 0.000834105 0.000076521 -0.003337456 12 6 0.004957163 -0.000854744 -0.004497276 13 8 0.002159632 0.000065225 0.002346950 14 6 -0.005684823 0.001877161 0.000910395 15 1 -0.003549363 -0.003463616 -0.003663765 16 1 -0.002455822 0.001059108 -0.000823781 17 1 -0.000768659 -0.000117643 0.000171214 18 6 -0.000670557 0.003348298 -0.000678247 19 6 0.000665670 -0.001082696 0.000583970 20 1 0.000041686 0.000104964 -0.000548824 21 1 0.000288198 0.000176403 -0.000105619 22 1 0.000108174 0.000214742 -0.000167616 23 6 -0.000097607 -0.000711506 0.000220649 24 1 -0.000035544 0.000379104 -0.000523707 25 1 -0.000018010 0.000149031 -0.000029518 26 1 0.000243312 0.000038233 0.000041397 27 1 0.002099088 -0.001714266 0.001158129 28 1 0.002675404 0.001582220 -0.000218165 29 1 0.004969022 0.003125411 -0.004425881 ------------------------------------------------------------------- Cartesian Forces: Max 0.011081782 RMS 0.002676738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033291557 RMS 0.005984053 Search for a local minimum. Step number 2 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.22D-02 DEPred=-6.46D-02 R= 1.89D-01 Trust test= 1.89D-01 RLast= 3.14D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00342 0.00344 0.00479 0.00601 Eigenvalues --- 0.00615 0.00777 0.01401 0.01573 0.01974 Eigenvalues --- 0.02148 0.02163 0.02176 0.02239 0.02240 Eigenvalues --- 0.02260 0.03494 0.03825 0.04634 0.04926 Eigenvalues --- 0.05378 0.05382 0.05467 0.05513 0.05545 Eigenvalues --- 0.06937 0.07488 0.09713 0.13125 0.15990 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16533 0.17007 0.21997 Eigenvalues --- 0.22018 0.22537 0.24436 0.24969 0.24996 Eigenvalues --- 0.24999 0.27685 0.29234 0.29248 0.30197 Eigenvalues --- 0.31155 0.32267 0.34159 0.34199 0.34214 Eigenvalues --- 0.34420 0.34455 0.34458 0.34503 0.34543 Eigenvalues --- 0.34559 0.34581 0.34865 0.35063 0.35521 Eigenvalues --- 0.35536 0.35619 0.35845 0.39587 0.41900 Eigenvalues --- 0.44784 0.46392 0.46978 0.47810 0.96407 Eigenvalues --- 1.04792 RFO step: Lambda=-4.11539972D-03 EMin= 2.30081198D-03 Quartic linear search produced a step of -0.44655. Iteration 1 RMS(Cart)= 0.25171569 RMS(Int)= 0.01181259 Iteration 2 RMS(Cart)= 0.03344263 RMS(Int)= 0.00035488 Iteration 3 RMS(Cart)= 0.00043710 RMS(Int)= 0.00031800 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00031800 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86342 0.00181 -0.00284 0.00780 0.00496 2.86838 R2 2.93759 -0.00066 -0.00417 0.00513 0.00096 2.93855 R3 2.06981 -0.00175 0.00035 -0.00340 -0.00304 2.06676 R4 2.04460 0.00712 0.00605 0.00090 0.00695 2.05155 R5 2.72354 -0.02400 -0.01964 0.00335 -0.01629 2.70724 R6 2.64788 0.00151 -0.00248 0.00582 0.00333 2.65121 R7 2.65615 -0.00037 -0.00161 0.00181 0.00021 2.65636 R8 2.87075 -0.00395 -0.01664 0.02086 0.00422 2.87497 R9 2.61233 0.00204 0.00259 -0.00196 0.00065 2.61298 R10 2.04436 -0.00126 -0.00051 -0.00106 -0.00157 2.04280 R11 2.61448 0.00570 0.00464 -0.00079 0.00386 2.61833 R12 2.04674 0.00007 0.00003 0.00005 0.00008 2.04683 R13 2.61596 0.00279 0.00331 -0.00228 0.00103 2.61699 R14 2.04820 0.00021 -0.00003 0.00037 0.00034 2.04853 R15 2.04858 -0.00052 -0.00010 -0.00063 -0.00073 2.04786 R16 2.29961 0.00319 0.00031 0.00117 0.00148 2.30110 R17 2.87124 -0.00158 0.00197 -0.00603 -0.00406 2.86718 R18 2.04689 0.00591 0.00729 -0.00298 0.00430 2.05119 R19 2.06272 0.00181 0.00153 0.00030 0.00183 2.06455 R20 2.05720 -0.00074 -0.00066 -0.00003 -0.00069 2.05650 R21 2.89473 -0.00056 0.00020 -0.00136 -0.00116 2.89357 R22 2.89658 0.00028 -0.00076 0.00173 0.00097 2.89755 R23 2.06287 0.00287 0.00081 0.00319 0.00400 2.06687 R24 2.06315 -0.00056 0.00020 -0.00123 -0.00103 2.06213 R25 2.06931 -0.00016 0.00029 -0.00073 -0.00045 2.06886 R26 2.06553 -0.00011 0.00005 -0.00026 -0.00021 2.06532 R27 2.06445 0.00032 -0.00022 0.00088 0.00067 2.06512 R28 2.06544 -0.00012 0.00011 -0.00038 -0.00027 2.06517 R29 2.06881 -0.00020 0.00040 -0.00099 -0.00059 2.06822 A1 2.01306 -0.00018 -0.00084 -0.00173 -0.00351 2.00955 A2 1.87920 -0.00011 0.00254 0.02699 0.02902 1.90822 A3 1.92572 0.00121 -0.00376 -0.02205 -0.02662 1.89910 A4 1.86805 0.00230 0.00843 0.02879 0.03687 1.90492 A5 1.90465 -0.00248 -0.00927 -0.02945 -0.03928 1.86537 A6 1.86670 -0.00070 0.00376 0.00047 0.00490 1.87160 A7 2.27262 -0.02891 -0.04429 0.00306 -0.04124 2.23138 A8 1.96764 0.02470 0.03953 -0.00261 0.03690 2.00454 A9 2.04288 0.00421 0.00473 -0.00055 0.00413 2.04701 A10 2.05141 0.00748 0.01210 -0.00392 0.00791 2.05931 A11 2.29315 -0.03329 -0.06842 0.02922 -0.03945 2.25370 A12 1.93832 0.02582 0.05639 -0.02438 0.03173 1.97005 A13 2.15626 -0.00561 -0.01210 0.00318 -0.00894 2.14732 A14 2.06464 -0.00046 0.00935 -0.01595 -0.00663 2.05801 A15 2.06229 0.00608 0.00274 0.01277 0.01547 2.07776 A16 2.07458 -0.00034 0.00138 0.00213 0.00350 2.07809 A17 2.09963 -0.00033 -0.00058 -0.00279 -0.00340 2.09624 A18 2.10888 0.00067 -0.00079 0.00080 -0.00002 2.10886 A19 2.08221 -0.00141 0.00312 -0.00275 0.00034 2.08256 A20 2.10520 0.00122 -0.00177 0.00332 0.00154 2.10674 A21 2.09577 0.00019 -0.00135 -0.00060 -0.00195 2.09382 A22 2.15843 -0.00430 -0.00916 0.00278 -0.00648 2.15195 A23 2.05653 0.00253 0.00433 0.00017 0.00444 2.06097 A24 2.06822 0.00178 0.00483 -0.00287 0.00190 2.07012 A25 2.06310 0.01337 0.03202 -0.01735 0.01291 2.07601 A26 2.20030 -0.02666 -0.05656 0.02490 -0.03342 2.16688 A27 2.01974 0.01329 0.02456 -0.00661 0.01618 2.03592 A28 1.96798 -0.00081 -0.00635 -0.00097 -0.00740 1.96058 A29 1.93573 -0.00135 -0.00059 -0.00770 -0.00836 1.92737 A30 1.87171 0.00061 0.00552 0.00463 0.01015 1.88186 A31 1.88701 -0.00051 -0.00389 -0.01232 -0.01635 1.87066 A32 1.90966 0.00091 0.00310 0.00652 0.00960 1.91925 A33 1.89036 0.00128 0.00258 0.01085 0.01344 1.90380 A34 1.96189 0.00107 0.00124 0.00492 0.00616 1.96804 A35 1.91283 -0.00031 -0.00030 -0.00062 -0.00094 1.91188 A36 1.88098 -0.00017 -0.00350 -0.00534 -0.00885 1.87213 A37 1.93509 -0.00048 0.00003 0.00242 0.00245 1.93754 A38 1.88719 -0.00054 0.00323 0.00014 0.00339 1.89058 A39 1.88323 0.00041 -0.00085 -0.00203 -0.00289 1.88033 A40 1.95545 0.00012 0.00023 0.00044 0.00067 1.95612 A41 1.93852 -0.00043 0.00045 -0.00202 -0.00157 1.93695 A42 1.93022 -0.00026 -0.00008 -0.00094 -0.00102 1.92919 A43 1.88299 0.00019 -0.00025 0.00118 0.00093 1.88392 A44 1.87770 0.00017 -0.00019 0.00100 0.00081 1.87851 A45 1.87585 0.00024 -0.00019 0.00047 0.00028 1.87613 A46 1.94214 0.00065 -0.00157 0.00373 0.00217 1.94431 A47 1.93810 0.00007 -0.00006 0.00039 0.00032 1.93842 A48 1.93708 -0.00013 0.00063 -0.00112 -0.00049 1.93659 A49 1.88261 -0.00022 0.00050 -0.00111 -0.00061 1.88200 A50 1.88367 -0.00039 0.00069 -0.00220 -0.00151 1.88216 A51 1.87766 -0.00002 -0.00014 0.00013 -0.00000 1.87766 D1 1.50360 -0.00238 -0.01553 -0.18965 -0.20512 1.29848 D2 -1.64803 -0.00190 -0.01783 -0.20196 -0.21977 -1.86780 D3 -2.69557 0.00036 -0.00341 -0.13453 -0.13772 -2.83329 D4 0.43598 0.00084 -0.00571 -0.14684 -0.15237 0.28361 D5 -0.66421 0.00012 0.00049 -0.13043 -0.13015 -0.79436 D6 2.46734 0.00060 -0.00181 -0.14274 -0.14480 2.32254 D7 1.12775 0.00057 0.00668 -0.00859 -0.00198 1.12577 D8 -2.99521 0.00048 0.00737 -0.00245 0.00485 -2.99036 D9 -0.95008 0.00070 0.00424 -0.00822 -0.00404 -0.95412 D10 -0.96240 -0.00084 -0.00221 -0.06254 -0.06499 -1.02740 D11 1.19782 -0.00093 -0.00151 -0.05640 -0.05816 1.13966 D12 -3.04023 -0.00070 -0.00465 -0.06217 -0.06706 -3.10729 D13 -2.97663 0.00001 -0.00628 -0.06349 -0.06946 -3.04609 D14 -0.81641 -0.00007 -0.00558 -0.05736 -0.06263 -0.87904 D15 1.22872 0.00015 -0.00872 -0.06313 -0.07152 1.15720 D16 -3.12652 0.00038 -0.00631 -0.04115 -0.04740 3.10926 D17 0.04459 -0.00032 -0.01101 -0.08483 -0.09531 -0.05072 D18 0.02547 -0.00020 -0.00418 -0.02840 -0.03259 -0.00712 D19 -3.08660 -0.00090 -0.00888 -0.07208 -0.08050 3.11609 D20 3.11576 0.00017 0.00525 0.03642 0.04202 -3.12540 D21 -0.02157 -0.00012 0.00300 0.01590 0.01914 -0.00243 D22 -0.03444 0.00035 0.00279 0.02590 0.02870 -0.00575 D23 3.11141 0.00007 0.00054 0.00537 0.00581 3.11722 D24 0.00227 -0.00000 0.00318 0.01198 0.01504 0.01730 D25 -3.13966 0.00022 0.00051 -0.00036 0.00003 -3.13963 D26 3.12012 -0.00038 0.00566 0.04792 0.05425 -3.10881 D27 -0.02180 -0.00015 0.00299 0.03558 0.03924 0.01744 D28 -3.13829 0.00022 -0.00148 -0.02725 -0.02888 3.11602 D29 0.01431 0.00040 -0.00777 -0.13611 -0.14388 -0.12957 D30 0.03136 -0.00028 -0.00559 -0.06896 -0.07455 -0.04319 D31 -3.09923 -0.00010 -0.01188 -0.17782 -0.18955 2.99441 D32 -0.02332 0.00028 -0.00017 0.00922 0.00918 -0.01414 D33 3.13260 0.00018 -0.00135 -0.00219 -0.00352 3.12908 D34 3.11860 0.00005 0.00247 0.02155 0.02435 -3.14023 D35 -0.00867 -0.00004 0.00130 0.01014 0.01165 0.00299 D36 0.01526 -0.00025 -0.00150 -0.01306 -0.01456 0.00070 D37 -3.12288 -0.00010 -0.00041 -0.00556 -0.00600 -3.12888 D38 -3.14074 -0.00017 -0.00031 -0.00161 -0.00180 3.14065 D39 0.00430 -0.00001 0.00077 0.00589 0.00677 0.01107 D40 0.01405 -0.00016 0.00014 -0.00496 -0.00485 0.00920 D41 -3.13183 0.00012 0.00240 0.01570 0.01816 -3.11367 D42 -3.13097 -0.00031 -0.00094 -0.01241 -0.01334 3.13887 D43 0.00633 -0.00003 0.00132 0.00826 0.00966 0.01600 D44 -0.90957 0.00094 0.00787 0.06768 0.07551 -0.83406 D45 1.20955 -0.00126 -0.00191 0.04549 0.04365 1.25320 D46 -3.01277 -0.00010 0.00422 0.05707 0.06128 -2.95149 D47 2.24279 0.00111 0.00173 -0.03874 -0.03706 2.20573 D48 -1.92128 -0.00109 -0.00805 -0.06093 -0.06892 -1.99020 D49 0.13958 0.00007 -0.00192 -0.04935 -0.05128 0.08830 D50 -1.02797 -0.00001 0.00055 0.00054 0.00109 -1.02688 D51 1.07923 0.00001 0.00070 0.00094 0.00164 1.08088 D52 -3.12268 -0.00013 0.00070 -0.00038 0.00032 -3.12237 D53 3.10743 -0.00003 0.00002 -0.00400 -0.00400 3.10343 D54 -1.06855 -0.00001 0.00016 -0.00360 -0.00345 -1.07200 D55 1.01271 -0.00015 0.00016 -0.00493 -0.00477 1.00794 D56 1.04623 0.00007 -0.00093 -0.00302 -0.00395 1.04228 D57 -3.12975 0.00010 -0.00078 -0.00262 -0.00340 -3.13316 D58 -1.04849 -0.00005 -0.00079 -0.00395 -0.00473 -1.05322 D59 1.03682 -0.00047 -0.00182 -0.00784 -0.00966 1.02716 D60 3.13420 -0.00026 -0.00228 -0.00648 -0.00875 3.12545 D61 -1.06122 -0.00032 -0.00207 -0.00680 -0.00887 -1.07009 D62 -3.07051 0.00035 -0.00043 -0.00031 -0.00074 -3.07125 D63 -0.97313 0.00056 -0.00088 0.00105 0.00017 -0.97296 D64 1.11464 0.00050 -0.00068 0.00073 0.00005 1.11469 D65 -1.00690 -0.00033 0.00299 0.00002 0.00301 -1.00389 D66 1.09048 -0.00012 0.00254 0.00138 0.00392 1.09439 D67 -3.10494 -0.00018 0.00274 0.00106 0.00380 -3.10114 Item Value Threshold Converged? Maximum Force 0.033292 0.000450 NO RMS Force 0.005984 0.000300 NO Maximum Displacement 1.011871 0.001800 NO RMS Displacement 0.276663 0.001200 NO Predicted change in Energy=-3.697430D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.223454 0.052148 -0.035715 2 6 0 -0.089397 0.041500 1.476198 3 6 0 1.114922 0.053199 2.251990 4 6 0 0.997263 0.079812 3.652489 5 6 0 -0.220861 0.074973 4.306777 6 6 0 -1.386842 0.059637 3.558422 7 6 0 -1.305333 0.048694 2.176015 8 1 0 -2.224318 0.063297 1.601896 9 1 0 -2.356190 0.067360 4.043645 10 1 0 -0.256159 0.084640 5.389292 11 1 0 1.906770 0.090493 4.236654 12 6 0 2.560998 0.019170 1.780530 13 8 0 3.452218 0.063814 2.609082 14 6 0 2.982096 -0.197762 0.339122 15 1 0 2.469482 -1.038094 -0.118323 16 1 0 2.753816 0.685533 -0.261926 17 1 0 4.056977 -0.367475 0.328078 18 6 0 0.115792 -1.292886 -0.738469 19 6 0 -0.850811 -2.418827 -0.360916 20 1 0 -0.860163 -2.608225 0.713713 21 1 0 -1.873111 -2.177817 -0.669774 22 1 0 -0.568065 -3.349826 -0.858680 23 6 0 0.150034 -1.083793 -2.257075 24 1 0 0.889794 -0.330570 -2.539303 25 1 0 0.402823 -2.011905 -2.775736 26 1 0 -0.824571 -0.752303 -2.628676 27 1 0 1.121293 -1.581426 -0.419125 28 1 0 -1.239561 0.352268 -0.307007 29 1 0 0.451771 0.799008 -0.441761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517882 0.000000 3 C 2.650442 1.432611 0.000000 4 C 3.885069 2.432804 1.405684 0.000000 5 C 4.342552 2.833827 2.450905 1.382730 0.000000 6 C 3.777743 2.453436 2.822344 2.386046 1.385562 7 C 2.462158 1.402960 2.421451 2.735487 2.391007 8 H 2.585605 2.138729 3.401948 3.818873 3.366060 9 H 4.603257 3.425026 3.906258 3.376212 2.151495 10 H 5.425202 3.916883 3.423962 2.141863 1.083134 11 H 4.774145 3.406934 2.137125 1.081002 2.128842 12 C 3.324606 2.667904 1.521371 2.439913 3.758161 13 O 4.528317 3.718463 2.364441 2.667538 4.046455 14 C 3.237052 3.283939 2.684843 3.872339 5.106427 15 H 2.906434 3.202481 2.940091 4.199543 5.297015 16 H 3.052292 3.394071 3.066854 4.333015 5.485848 17 H 4.316309 4.321789 3.540352 4.540223 5.858814 18 C 1.555014 2.593731 3.428272 4.684208 5.238213 19 C 2.570030 3.163534 4.099060 5.076021 5.329468 20 H 2.836305 2.862954 3.653825 4.394540 4.529720 21 H 2.845373 3.565417 4.737349 5.658435 5.707105 22 H 3.517024 4.145102 4.908084 5.879057 6.207393 23 C 2.522756 3.906526 4.749256 6.082329 6.675661 24 H 2.766541 4.149880 4.811907 6.206307 6.947433 25 H 3.487155 4.747388 5.481767 6.786067 7.409860 26 H 2.780635 4.245067 5.313319 6.592763 7.010660 27 H 2.150329 2.773430 3.131597 4.399220 5.184514 28 H 1.093684 2.144592 3.490200 4.555790 4.733037 29 H 1.085634 2.131959 2.872681 4.192575 4.850286 6 7 8 9 10 6 C 0.000000 7 C 1.384851 0.000000 8 H 2.128232 1.083679 0.000000 9 H 1.084037 2.143057 2.445311 0.000000 10 H 2.152011 3.380415 4.268310 2.494232 0.000000 11 H 3.362861 3.816489 4.899855 4.267390 2.450892 12 C 4.329894 3.886618 4.788853 5.413202 4.578627 13 O 4.931305 4.777245 5.765197 5.982942 4.634875 14 C 5.433025 4.670863 5.363720 6.503159 6.005852 15 H 5.440101 4.549102 5.118982 6.467699 6.246877 16 H 5.668496 4.777637 5.351900 6.710607 6.430963 17 H 6.344503 5.687042 6.423617 7.424503 6.665091 18 C 4.748737 3.509081 3.576683 5.552439 6.291691 19 C 4.668118 3.568090 3.449652 5.277069 6.299670 20 H 3.935384 3.065244 3.128390 4.526069 5.429308 21 H 4.808357 3.657627 3.210362 5.243139 6.666748 22 H 5.639647 4.615503 4.521838 6.237575 7.136525 23 C 6.122861 4.801344 4.673866 6.877892 7.745783 24 H 6.520551 5.215041 5.196379 7.350508 8.021734 25 H 6.900416 5.628827 5.511079 7.644570 8.455615 26 H 6.265427 4.894669 4.530147 6.894750 8.081545 27 H 4.980433 3.909036 4.240608 5.893022 6.197650 28 H 3.879287 2.502375 2.167294 4.500690 5.786754 29 H 4.464150 3.240855 3.446630 5.342174 5.917150 11 12 13 14 15 11 H 0.000000 12 C 2.542764 0.000000 13 O 2.244574 1.217688 0.000000 14 C 4.053415 1.517247 2.332843 0.000000 15 H 4.533892 2.175276 3.101405 1.085443 0.000000 16 H 4.616143 2.157045 3.019435 1.092511 1.752814 17 H 4.484428 2.120628 2.398901 1.088253 1.780209 18 C 5.465637 3.747783 4.917161 3.252106 2.447316 19 C 5.919341 4.708509 5.787958 4.484903 3.604112 20 H 5.229734 4.443607 5.415612 4.551220 3.774140 21 H 6.595890 5.521962 6.643413 5.339618 4.523404 22 H 6.627445 5.301565 6.311972 4.896313 3.888307 23 C 6.828879 4.830273 5.991737 3.942825 3.155343 24 H 6.864774 4.645019 5.764324 3.560996 2.976096 25 H 7.473657 5.435305 6.527150 4.432392 3.504459 26 H 7.436617 5.612338 6.811100 4.858605 4.151425 27 H 5.008849 3.077847 4.160537 2.439683 1.484354 28 H 5.532882 4.348910 5.531688 4.306088 3.965565 29 H 4.950413 3.161577 4.341756 2.829465 2.747856 16 17 18 19 20 16 H 0.000000 17 H 1.776277 0.000000 18 C 3.331727 4.186508 0.000000 19 C 4.758170 5.363687 1.531212 0.000000 20 H 4.986137 5.417374 2.188935 1.091231 0.000000 21 H 5.456516 6.280047 2.177971 1.094795 1.767866 22 H 5.260716 5.629727 2.170970 1.092919 1.762870 23 C 3.727039 4.739234 1.533316 2.525753 3.488549 24 H 3.113437 4.272503 2.183606 3.483661 4.339605 25 H 4.372937 5.068595 2.179410 2.751097 3.758588 26 H 4.524790 5.720140 2.179310 2.814379 3.823255 27 H 2.798026 3.263469 1.093741 2.143321 2.502760 28 H 4.007512 5.382813 2.174781 2.798750 3.154415 29 H 2.311845 3.866633 2.139378 3.472423 3.829560 21 22 23 24 25 21 H 0.000000 22 H 1.764209 0.000000 23 C 2.794553 2.757913 0.000000 24 H 3.813280 3.750434 1.092814 0.000000 25 H 3.105233 2.531355 1.092841 1.766332 0.000000 26 H 2.639853 3.153698 1.094452 1.767737 1.764857 27 H 3.063489 2.484829 2.137533 2.472526 2.501025 28 H 2.633309 3.802729 2.792133 3.159678 3.792276 29 H 3.783987 4.292634 2.632746 2.422291 3.653911 26 27 28 29 26 H 0.000000 27 H 3.058749 0.000000 28 H 2.604311 3.053748 0.000000 29 H 2.969547 2.472901 1.754519 0.000000 Stoichiometry C12H16O Framework group C1[X(C12H16O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.230309 -0.511363 -0.892803 2 6 0 -0.221703 -0.634023 -0.467856 3 6 0 -1.124174 0.418742 -0.107844 4 6 0 -2.446912 0.071413 0.217231 5 6 0 -2.903714 -1.233668 0.223389 6 6 0 -2.031453 -2.253768 -0.120615 7 6 0 -0.725445 -1.943409 -0.460955 8 1 0 -0.060373 -2.747447 -0.753461 9 1 0 -2.364524 -3.285254 -0.136051 10 1 0 -3.930546 -1.448605 0.492827 11 1 0 -3.127349 0.866932 0.486900 12 6 0 -0.860876 1.913065 0.002800 13 8 0 -1.780652 2.653031 0.301510 14 6 0 0.513325 2.546412 -0.108933 15 1 0 1.252587 2.038302 0.502214 16 1 0 0.867618 2.509064 -1.141726 17 1 0 0.426950 3.586274 0.200135 18 6 0 2.229743 -0.191794 0.254836 19 6 0 2.316477 -1.312903 1.294164 20 1 0 1.349464 -1.520440 1.755251 21 1 0 2.679843 -2.240677 0.840537 22 1 0 3.012592 -1.042788 2.092245 23 6 0 3.609863 0.116414 -0.337899 24 1 0 3.567511 0.962737 -1.027962 25 1 0 4.329056 0.360920 0.447773 26 1 0 4.001085 -0.745255 -0.887716 27 1 0 1.871995 0.713117 0.754256 28 1 0 1.540567 -1.433597 -1.392171 29 1 0 1.316096 0.291758 -1.618227 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9990685 0.6562491 0.4358139 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 447 symmetry adapted basis functions of A symmetry. 447 basis functions, 674 primitive gaussians, 473 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 781.5522945542 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 447 RedAO= T EigKep= 1.45D-06 NBF= 447 NBsUse= 446 1.00D-06 EigRej= 6.01D-07 NBFU= 446 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146500/Gau-2732612.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.992942 0.031948 -0.000425 0.114215 Ang= 13.62 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -542.294234501 A.U. after 13 cycles NFock= 13 Conv=0.76D-08 -V/T= 2.0044 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 0.014262602 -0.008114800 0.002230431 2 6 -0.000446230 0.001213856 0.006589592 3 6 -0.006747279 0.001578253 -0.004113585 4 6 0.000346398 -0.001283325 0.001377026 5 6 0.000767350 0.000188376 0.000305279 6 6 -0.001743440 0.000243222 0.000500625 7 6 0.001104884 0.000620738 -0.001721438 8 1 -0.000117791 -0.000553133 -0.000318282 9 1 -0.000029125 -0.000255471 -0.000160991 10 1 0.000142638 0.000238309 0.000077789 11 1 0.001315928 0.000187137 -0.001824570 12 6 0.002153217 -0.011347293 -0.000441597 13 8 -0.000749401 0.004856733 0.001845745 14 6 -0.000397000 0.007689974 0.000948682 15 1 0.006799497 0.002166138 0.002187156 16 1 -0.000286277 0.000617354 -0.001430092 17 1 -0.000334420 0.001072353 0.000459461 18 6 -0.006625087 0.000685367 -0.001746755 19 6 -0.000099712 0.000103912 -0.000271684 20 1 -0.000087498 0.000452661 0.000369510 21 1 -0.000055678 -0.000032830 0.000166151 22 1 -0.000108496 -0.000042636 -0.000052980 23 6 0.000133004 -0.001100103 0.000570634 24 1 -0.000070081 0.000312272 -0.000350672 25 1 -0.000058223 0.000011162 -0.000151748 26 1 0.000137788 0.000128546 -0.000031498 27 1 -0.011605798 -0.004490718 -0.002602058 28 1 0.001273684 -0.000335640 0.000794965 29 1 0.001124548 0.005189586 -0.003205097 ------------------------------------------------------------------- Cartesian Forces: Max 0.014262602 RMS 0.003279189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023352578 RMS 0.005569678 Search for a local minimum. Step number 3 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 3.36D-03 DEPred=-3.70D-03 R=-9.08D-01 Trust test=-9.08D-01 RLast= 5.67D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00342 0.00344 0.00476 0.00620 Eigenvalues --- 0.00722 0.01027 0.01398 0.01678 0.02138 Eigenvalues --- 0.02164 0.02172 0.02232 0.02239 0.02260 Eigenvalues --- 0.02376 0.03450 0.04498 0.04619 0.05037 Eigenvalues --- 0.05382 0.05413 0.05453 0.05512 0.05558 Eigenvalues --- 0.07024 0.07403 0.09674 0.13303 0.15948 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16019 0.16599 0.17111 0.21945 Eigenvalues --- 0.22039 0.22547 0.24445 0.24885 0.24997 Eigenvalues --- 0.25088 0.27687 0.29234 0.29249 0.30166 Eigenvalues --- 0.31046 0.32188 0.34118 0.34199 0.34213 Eigenvalues --- 0.34309 0.34422 0.34455 0.34458 0.34559 Eigenvalues --- 0.34575 0.34588 0.34820 0.35063 0.35521 Eigenvalues --- 0.35536 0.35619 0.35845 0.39581 0.41921 Eigenvalues --- 0.44771 0.46394 0.46984 0.47808 0.65244 Eigenvalues --- 0.96591 RFO step: Lambda=-5.96177536D-03 EMin= 2.32032800D-03 Quartic linear search produced a step of -0.52547. Iteration 1 RMS(Cart)= 0.17879470 RMS(Int)= 0.00968804 Iteration 2 RMS(Cart)= 0.01579010 RMS(Int)= 0.00053421 Iteration 3 RMS(Cart)= 0.00016993 RMS(Int)= 0.00052434 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00052434 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86838 0.00437 -0.00260 0.01173 0.00913 2.87751 R2 2.93855 0.00127 -0.00050 0.00150 0.00100 2.93955 R3 2.06676 -0.00147 0.00160 -0.00592 -0.00432 2.06244 R4 2.05155 0.00547 -0.00365 0.02049 0.01684 2.06839 R5 2.70724 0.00354 0.00856 -0.03193 -0.02317 2.68408 R6 2.65121 0.00027 -0.00175 0.00307 0.00123 2.65244 R7 2.65636 0.00049 -0.00011 -0.00028 -0.00014 2.65622 R8 2.87497 0.00561 -0.00222 0.00425 0.00203 2.87700 R9 2.61298 -0.00112 -0.00034 0.00159 0.00131 2.61429 R10 2.04280 0.00012 0.00082 -0.00228 -0.00145 2.04134 R11 2.61833 -0.00130 -0.00203 0.00713 0.00491 2.62324 R12 2.04683 0.00008 -0.00004 0.00023 0.00019 2.04701 R13 2.61699 -0.00033 -0.00054 0.00351 0.00272 2.61971 R14 2.04853 -0.00005 -0.00018 0.00037 0.00020 2.04873 R15 2.04786 0.00026 0.00038 -0.00070 -0.00032 2.04754 R16 2.30110 0.00089 -0.00078 0.00270 0.00192 2.30302 R17 2.86718 -0.00210 0.00213 -0.00774 -0.00561 2.86158 R18 2.05119 -0.00581 -0.00226 0.00243 0.00017 2.05136 R19 2.06455 0.00135 -0.00096 0.00524 0.00428 2.06883 R20 2.05650 -0.00050 0.00037 -0.00202 -0.00166 2.05484 R21 2.89357 -0.00008 0.00061 -0.00160 -0.00100 2.89258 R22 2.89755 -0.00012 -0.00051 0.00074 0.00023 2.89778 R23 2.06687 -0.01024 -0.00210 -0.00802 -0.01012 2.05675 R24 2.06213 0.00029 0.00054 -0.00087 -0.00034 2.06179 R25 2.06886 -0.00000 0.00023 -0.00043 -0.00020 2.06867 R26 2.06532 0.00003 0.00011 -0.00021 -0.00010 2.06522 R27 2.06512 0.00026 -0.00035 0.00112 0.00077 2.06589 R28 2.06517 0.00005 0.00014 -0.00023 -0.00009 2.06508 R29 2.06822 -0.00007 0.00031 -0.00066 -0.00034 2.06787 A1 2.00955 0.01281 0.00184 0.02826 0.02954 2.03909 A2 1.90822 -0.00328 -0.01525 -0.00803 -0.02278 1.88544 A3 1.89910 -0.00414 0.01399 0.00248 0.01502 1.91412 A4 1.90492 -0.01374 -0.01938 -0.03087 -0.04963 1.85529 A5 1.86537 0.00736 0.02064 0.01893 0.03866 1.90403 A6 1.87160 0.00059 -0.00258 -0.01271 -0.01497 1.85663 A7 2.23138 0.01759 0.02167 -0.04118 -0.01976 2.21163 A8 2.00454 -0.01539 -0.01939 0.03686 0.01724 2.02179 A9 2.04701 -0.00221 -0.00217 0.00384 0.00207 2.04908 A10 2.05931 -0.00284 -0.00416 0.01082 0.00568 2.06499 A11 2.25370 0.02335 0.02073 -0.03684 -0.01795 2.23575 A12 1.97005 -0.02041 -0.01667 0.02732 0.00849 1.97854 A13 2.14732 0.00404 0.00470 -0.00790 -0.00282 2.14450 A14 2.05801 -0.00434 0.00348 -0.01846 -0.01543 2.04257 A15 2.07776 0.00033 -0.00813 0.02676 0.01813 2.09589 A16 2.07809 -0.00119 -0.00184 0.00077 -0.00102 2.07706 A17 2.09624 0.00044 0.00179 -0.00322 -0.00154 2.09470 A18 2.10886 0.00074 0.00001 0.00243 0.00231 2.11117 A19 2.08256 -0.00144 -0.00018 -0.00339 -0.00375 2.07880 A20 2.10674 0.00089 -0.00081 0.00463 0.00392 2.11066 A21 2.09382 0.00056 0.00102 -0.00128 -0.00016 2.09367 A22 2.15195 0.00365 0.00340 -0.00410 -0.00079 2.15116 A23 2.06097 -0.00205 -0.00233 0.00327 0.00093 2.06191 A24 2.07012 -0.00157 -0.00100 0.00100 -0.00001 2.07011 A25 2.07601 -0.01211 -0.00678 0.01160 0.00261 2.07861 A26 2.16688 0.01951 0.01756 -0.02719 -0.01185 2.15503 A27 2.03592 -0.00664 -0.00850 0.02336 0.01263 2.04854 A28 1.96058 0.00291 0.00389 0.00171 0.00566 1.96624 A29 1.92737 0.00142 0.00439 -0.00410 0.00035 1.92771 A30 1.88186 -0.00228 -0.00533 0.00057 -0.00475 1.87710 A31 1.87066 0.00001 0.00859 -0.01064 -0.00196 1.86871 A32 1.91925 -0.00175 -0.00504 0.00181 -0.00323 1.91603 A33 1.90380 -0.00037 -0.00706 0.01110 0.00404 1.90784 A34 1.96804 -0.00288 -0.00324 -0.00347 -0.00667 1.96138 A35 1.91188 0.00057 0.00050 0.00311 0.00355 1.91543 A36 1.87213 0.00341 0.00465 0.01809 0.02267 1.89481 A37 1.93754 0.00126 -0.00129 -0.00133 -0.00261 1.93493 A38 1.89058 -0.00188 -0.00178 -0.01808 -0.01981 1.87077 A39 1.88033 -0.00034 0.00152 0.00233 0.00366 1.88399 A40 1.95612 -0.00053 -0.00035 -0.00075 -0.00110 1.95501 A41 1.93695 0.00016 0.00082 -0.00223 -0.00140 1.93555 A42 1.92919 0.00026 0.00054 -0.00014 0.00040 1.92959 A43 1.88392 -0.00003 -0.00049 0.00021 -0.00028 1.88364 A44 1.87851 0.00026 -0.00043 0.00269 0.00227 1.88078 A45 1.87613 -0.00010 -0.00015 0.00041 0.00026 1.87639 A46 1.94431 0.00040 -0.00114 0.00453 0.00338 1.94769 A47 1.93842 0.00016 -0.00017 0.00143 0.00126 1.93968 A48 1.93659 -0.00004 0.00026 -0.00154 -0.00128 1.93531 A49 1.88200 -0.00016 0.00032 -0.00007 0.00024 1.88224 A50 1.88216 -0.00031 0.00079 -0.00402 -0.00323 1.87893 A51 1.87766 -0.00008 0.00000 -0.00060 -0.00060 1.87706 D1 1.29848 0.01924 0.10779 0.06933 0.17718 1.47566 D2 -1.86780 0.01853 0.11548 0.04492 0.16070 -1.70711 D3 -2.83329 0.00779 0.07237 0.04270 0.11486 -2.71843 D4 0.28361 0.00709 0.08007 0.01829 0.09837 0.38198 D5 -0.79436 0.00432 0.06839 0.02438 0.09258 -0.70178 D6 2.32254 0.00362 0.07609 -0.00003 0.07610 2.39864 D7 1.12577 -0.00431 0.00104 -0.09657 -0.09596 1.02981 D8 -2.99036 -0.00431 -0.00255 -0.09845 -0.10145 -3.09181 D9 -0.95412 -0.00253 0.00213 -0.08404 -0.08226 -1.03639 D10 -1.02740 0.00160 0.03415 -0.08204 -0.04791 -1.07531 D11 1.13966 0.00160 0.03056 -0.08391 -0.05340 1.08626 D12 -3.10729 0.00338 0.03524 -0.06951 -0.03421 -3.14150 D13 -3.04609 0.00391 0.03650 -0.06165 -0.02476 -3.07085 D14 -0.87904 0.00392 0.03291 -0.06352 -0.03024 -0.90928 D15 1.15720 0.00570 0.03758 -0.04912 -0.01106 1.14614 D16 3.10926 0.00285 0.02491 -0.00296 0.02214 3.13140 D17 -0.05072 0.01017 0.05008 0.09315 0.14231 0.09159 D18 -0.00712 0.00372 0.01713 0.02158 0.03867 0.03155 D19 3.11609 0.01104 0.04230 0.11769 0.15884 -3.00825 D20 -3.12540 -0.00312 -0.02208 0.00162 -0.02077 3.13702 D21 -0.00243 -0.00068 -0.01006 0.01219 0.00198 -0.00045 D22 -0.00575 -0.00342 -0.01508 -0.02081 -0.03601 -0.04176 D23 3.11722 -0.00098 -0.00305 -0.01024 -0.01326 3.10396 D24 0.01730 -0.00162 -0.00790 -0.01122 -0.01873 -0.00143 D25 -3.13963 0.00086 -0.00002 0.01885 0.01895 -3.12068 D26 -3.10881 -0.00821 -0.02851 -0.09150 -0.12142 3.05295 D27 0.01744 -0.00573 -0.02062 -0.06142 -0.08374 -0.06630 D28 3.11602 -0.00538 0.01518 -0.21162 -0.19578 2.92024 D29 -0.12957 0.00313 0.07560 -0.11823 -0.04249 -0.17206 D30 -0.04319 0.00176 0.03918 -0.11961 -0.08057 -0.12376 D31 2.99441 0.01027 0.09960 -0.02622 0.07272 3.06713 D32 -0.01414 -0.00103 -0.00482 -0.00175 -0.00698 -0.02112 D33 3.12908 0.00078 0.00185 0.01360 0.01535 -3.13876 D34 -3.14023 -0.00350 -0.01280 -0.03177 -0.04548 3.09747 D35 0.00299 -0.00170 -0.00612 -0.01642 -0.02316 -0.02017 D36 0.00070 0.00144 0.00765 0.00381 0.01138 0.01208 D37 -3.12888 0.00087 0.00315 0.00753 0.01078 -3.11810 D38 3.14065 -0.00038 0.00094 -0.01166 -0.01116 3.12949 D39 0.01107 -0.00095 -0.00356 -0.00794 -0.01176 -0.00069 D40 0.00920 0.00084 0.00255 0.00797 0.01069 0.01989 D41 -3.11367 -0.00162 -0.00954 -0.00267 -0.01217 -3.12584 D42 3.13887 0.00141 0.00701 0.00433 0.01132 -3.13300 D43 0.01600 -0.00105 -0.00508 -0.00632 -0.01155 0.00445 D44 -0.83406 -0.00737 -0.03968 -0.11197 -0.15176 -0.98581 D45 1.25320 -0.00446 -0.02294 -0.12713 -0.15025 1.10295 D46 -2.95149 -0.00547 -0.03220 -0.11568 -0.14803 -3.09952 D47 2.20573 0.00061 0.01947 -0.02110 -0.00144 2.20429 D48 -1.99020 0.00352 0.03622 -0.03626 0.00007 -1.99013 D49 0.08830 0.00251 0.02695 -0.02481 0.00229 0.09058 D50 -1.02688 -0.00038 -0.00057 -0.00686 -0.00745 -1.03433 D51 1.08088 -0.00067 -0.00086 -0.00867 -0.00955 1.07133 D52 -3.12237 -0.00053 -0.00017 -0.00968 -0.00986 -3.13223 D53 3.10343 0.00005 0.00210 -0.00738 -0.00526 3.09817 D54 -1.07200 -0.00025 0.00181 -0.00919 -0.00736 -1.07936 D55 1.00794 -0.00010 0.00251 -0.01020 -0.00768 1.00026 D56 1.04228 0.00088 0.00208 0.00162 0.00370 1.04598 D57 -3.13316 0.00059 0.00179 -0.00019 0.00160 -3.13155 D58 -1.05322 0.00073 0.00248 -0.00120 0.00129 -1.05193 D59 1.02716 0.00207 0.00507 -0.00020 0.00487 1.03204 D60 3.12545 0.00225 0.00460 0.00373 0.00833 3.13378 D61 -1.07009 0.00223 0.00466 0.00290 0.00756 -1.06253 D62 -3.07125 -0.00032 0.00039 -0.00334 -0.00296 -3.07421 D63 -0.97296 -0.00015 -0.00009 0.00058 0.00050 -0.97247 D64 1.11469 -0.00017 -0.00003 -0.00025 -0.00027 1.11442 D65 -1.00389 -0.00209 -0.00158 -0.02463 -0.02621 -1.03010 D66 1.09439 -0.00192 -0.00206 -0.02070 -0.02276 1.07163 D67 -3.10114 -0.00194 -0.00200 -0.02153 -0.02353 -3.12467 Item Value Threshold Converged? Maximum Force 0.023353 0.000450 NO RMS Force 0.005570 0.000300 NO Maximum Displacement 0.873553 0.001800 NO RMS Displacement 0.179325 0.001200 NO Predicted change in Energy=-9.142676D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047352 -0.020604 -0.049918 2 6 0 0.001477 -0.026846 1.471999 3 6 0 1.166653 -0.022994 2.284248 4 6 0 1.005934 -0.017401 3.680631 5 6 0 -0.234225 -0.013843 4.293692 6 6 0 -1.375518 0.009793 3.503833 7 6 0 -1.240762 0.014519 2.124118 8 1 0 -2.136535 0.047997 1.515458 9 1 0 -2.362605 0.035081 3.951477 10 1 0 -0.304350 -0.006909 5.374630 11 1 0 1.905503 0.005577 4.278253 12 6 0 2.618811 0.097648 1.843203 13 8 0 3.476413 0.316306 2.681028 14 6 0 3.061558 0.021659 0.397088 15 1 0 2.748555 -0.897467 -0.088319 16 1 0 2.634840 0.850008 -0.177617 17 1 0 4.146367 0.094789 0.382032 18 6 0 0.070630 -1.398632 -0.761839 19 6 0 -1.037439 -2.367897 -0.342665 20 1 0 -1.029409 -2.558332 0.731611 21 1 0 -2.023176 -1.972120 -0.607303 22 1 0 -0.920822 -3.327627 -0.852244 23 6 0 0.074240 -1.197761 -2.282059 24 1 0 0.903318 -0.560947 -2.601789 25 1 0 0.164385 -2.152795 -2.805495 26 1 0 -0.854804 -0.725279 -2.615324 27 1 0 1.018834 -1.853462 -0.481437 28 1 0 -1.006642 0.400844 -0.355349 29 1 0 0.723334 0.651330 -0.440530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522713 0.000000 3 C 2.630997 1.420351 0.000000 4 C 3.876392 2.426330 1.405613 0.000000 5 C 4.347633 2.831550 2.449573 1.383420 0.000000 6 C 3.793955 2.454752 2.819770 2.388161 1.388159 7 C 2.480301 1.403613 2.413027 2.733385 2.391855 8 H 2.611473 2.139763 3.392216 3.816722 3.367669 9 H 4.623273 3.426445 3.903676 3.379818 2.156271 10 H 5.430649 3.914646 3.422655 2.141632 1.083232 11 H 4.748409 3.391375 2.126681 1.080233 2.139872 12 C 3.272050 2.646456 1.522445 2.447601 3.762598 13 O 4.470849 3.695224 2.368026 2.685857 4.059373 14 C 3.141165 3.243745 2.674702 3.874115 5.103623 15 H 2.930437 3.277043 2.982648 4.244552 5.373992 16 H 2.822839 3.228731 2.996411 4.276892 5.382413 17 H 4.217485 4.287533 3.537088 4.555838 5.873880 18 C 1.555543 2.622330 3.517427 4.745328 5.250617 19 C 2.564324 3.138928 4.154186 5.087938 5.261419 20 H 2.831128 2.831841 3.696121 4.392684 4.449176 21 H 2.832486 3.493825 4.726010 5.602037 5.572697 22 H 3.513272 4.141002 5.011560 5.934386 6.158996 23 C 2.526447 3.933101 4.839897 6.149388 6.688595 24 H 2.776291 4.206463 4.922611 6.306724 7.010063 25 H 3.490598 4.779451 5.607680 6.880257 7.425124 26 H 2.780262 4.234057 5.346522 6.603218 6.973217 27 H 2.163869 2.861372 3.319861 4.549076 5.268416 28 H 1.091395 2.130358 3.445333 4.529296 4.730980 29 H 1.094546 2.153780 2.841770 4.184618 4.875677 6 7 8 9 10 6 C 0.000000 7 C 1.386288 0.000000 8 H 2.129376 1.083512 0.000000 9 H 1.084142 2.144340 2.446521 0.000000 10 H 2.155820 3.382773 4.272368 2.502707 0.000000 11 H 3.371179 3.813051 4.896213 4.280701 2.466911 12 C 4.326671 3.870676 4.766886 5.409551 4.585497 13 O 4.930739 4.759512 5.738965 5.982245 4.653399 14 C 5.416609 4.636015 5.317105 6.485013 6.008833 15 H 5.543885 4.652015 5.227820 6.581303 6.321165 16 H 5.508358 4.584355 5.125986 6.533603 6.340393 17 H 6.343823 5.662373 6.384489 7.423693 6.689190 18 C 4.719213 3.470662 3.485741 5.494680 6.303472 19 C 4.534672 3.435442 3.239933 5.096079 6.228895 20 H 3.794770 2.933140 2.938212 4.344047 5.347251 21 H 4.609651 3.466925 2.932548 4.992649 6.526863 22 H 5.506408 4.486762 4.298698 6.038400 7.083866 23 C 6.085765 4.755339 4.567337 6.805518 7.757985 24 H 6.541977 5.221345 5.153953 7.346209 8.086327 25 H 6.845123 5.565319 5.367340 7.538511 8.469887 26 H 6.185108 4.812336 4.393648 6.780449 8.041046 27 H 5.008694 3.922249 4.190403 5.886548 6.281249 28 H 3.896444 2.520281 2.213837 4.530029 5.787239 29 H 4.513840 3.292510 3.516923 5.403009 5.941843 11 12 13 14 15 11 H 0.000000 12 C 2.539046 0.000000 13 O 2.261733 1.218705 0.000000 14 C 4.049711 1.514280 2.339937 0.000000 15 H 4.537970 2.176663 3.110033 1.085533 0.000000 16 H 4.593448 2.156389 3.027364 1.094777 1.753446 17 H 4.495550 2.113872 2.404848 1.087376 1.777549 18 C 5.544465 3.939331 5.137480 3.507989 2.806436 19 C 5.970525 4.921899 6.059911 4.801977 4.069473 20 H 5.269346 4.647513 5.689130 4.848120 4.207585 21 H 6.573771 5.642425 6.804079 5.553240 4.918703 22 H 6.739463 5.614886 6.715499 5.351439 4.466944 23 C 6.916591 5.017041 6.204789 4.193910 3.471978 24 H 6.975693 4.809845 5.941258 3.740413 3.136188 25 H 7.607203 5.718312 6.867891 4.835121 3.954343 26 H 7.461558 5.711538 6.920670 4.997042 4.404498 27 H 5.186218 3.430846 4.555082 2.908712 2.015045 28 H 5.486992 4.250819 5.415211 4.154538 3.982263 29 H 4.907283 3.019078 4.175620 2.562300 2.573780 16 17 18 19 20 16 H 0.000000 17 H 1.779966 0.000000 18 C 3.460183 4.488918 0.000000 19 C 4.885466 5.784622 1.530685 0.000000 20 H 5.086275 5.826656 2.187552 1.091054 0.000000 21 H 5.463163 6.581350 2.176417 1.094691 1.767458 22 H 5.527249 6.238011 2.170754 1.092865 1.764143 23 C 3.895985 5.034907 1.533437 2.523152 3.485886 24 H 3.296296 4.455395 2.186436 3.483568 4.340108 25 H 4.693156 5.573881 2.180385 2.748851 3.755093 26 H 4.538894 5.887985 2.178356 2.810076 3.820019 27 H 3.164258 3.784538 1.088387 2.124184 2.482665 28 H 3.673380 5.214489 2.136320 2.768941 3.152574 29 H 1.939703 3.564197 2.175226 3.496517 3.840307 21 22 23 24 25 21 H 0.000000 22 H 1.764250 0.000000 23 C 2.793491 2.751518 0.000000 24 H 3.812316 3.747388 1.093220 0.000000 25 H 3.106463 2.524499 1.092795 1.766776 0.000000 26 H 2.636637 3.144046 1.094270 1.765837 1.764288 27 H 3.046924 2.464330 2.136455 2.485927 2.494179 28 H 2.593797 3.762415 2.726913 3.101529 3.727679 29 H 3.801792 4.324912 2.689180 2.484563 3.710607 26 27 28 29 26 H 0.000000 27 H 3.055616 0.000000 28 H 2.529564 3.033207 0.000000 29 H 3.019156 2.522494 1.750090 0.000000 Stoichiometry C12H16O Framework group C1[X(C12H16O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.270956 -0.174615 -0.829087 2 6 0 -0.148793 -0.553797 -0.430103 3 6 0 -1.172272 0.328548 0.007339 4 6 0 -2.430703 -0.213424 0.320969 5 6 0 -2.712842 -1.564009 0.220127 6 6 0 -1.723782 -2.426311 -0.232841 7 6 0 -0.477844 -1.912353 -0.557310 8 1 0 0.283572 -2.590362 -0.924117 9 1 0 -1.917641 -3.487119 -0.344503 10 1 0 -3.700328 -1.931560 0.471466 11 1 0 -3.199491 0.478612 0.632347 12 6 0 -1.135385 1.848951 0.077012 13 8 0 -2.175010 2.459425 0.255181 14 6 0 0.124712 2.663988 -0.125258 15 1 0 0.919215 2.382295 0.558698 16 1 0 0.510656 2.526021 -1.140418 17 1 0 -0.134059 3.709804 0.022028 18 6 0 2.311550 -0.042640 0.319591 19 6 0 2.466671 -1.339797 1.117288 20 1 0 1.525735 -1.656767 1.569580 21 1 0 2.822798 -2.152369 0.476001 22 1 0 3.196173 -1.211266 1.920818 23 6 0 3.659938 0.411242 -0.252484 24 1 0 3.575711 1.372016 -0.767215 25 1 0 4.407017 0.519063 0.537737 26 1 0 4.043817 -0.318271 -0.972119 27 1 0 1.966994 0.722151 1.013105 28 1 0 1.651159 -0.947304 -1.499566 29 1 0 1.255522 0.754952 -1.406752 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9910172 0.6478023 0.4258649 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 447 symmetry adapted basis functions of A symmetry. 447 basis functions, 674 primitive gaussians, 473 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 778.9210623943 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 447 RedAO= T EigKep= 1.47D-06 NBF= 447 NBsUse= 446 1.00D-06 EigRej= 6.42D-07 NBFU= 446 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/146500/Gau-2732612.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.998056 0.009078 -0.000747 0.061648 Ang= 7.15 deg. B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.998356 -0.022925 0.000287 -0.052535 Ang= -6.57 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -542.301952416 A.U. after 12 cycles NFock= 12 Conv=0.93D-08 -V/T= 2.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005591189 -0.001716418 0.000624512 2 6 -0.000298567 0.001156488 -0.000241942 3 6 -0.000999938 0.002295370 -0.001008179 4 6 0.000655533 -0.000824875 0.000357262 5 6 0.001767332 -0.000147442 0.000124417 6 6 0.000366459 0.000246384 -0.001355470 7 6 -0.000178577 -0.002256114 -0.001666278 8 1 -0.000188736 -0.000019920 -0.000453755 9 1 0.000303737 0.000086158 -0.000052310 10 1 -0.000157087 -0.000279043 0.000013747 11 1 0.000794378 -0.000093147 0.000500947 12 6 -0.000286669 0.003208066 0.000763657 13 8 -0.002229827 -0.002426669 0.000079191 14 6 -0.001883343 0.002823482 -0.000355358 15 1 -0.000883209 -0.002638090 -0.000669459 16 1 0.002469292 -0.000765970 0.001086232 17 1 0.000222960 0.000131488 -0.000334479 18 6 -0.002360218 0.002254862 0.001015163 19 6 -0.001034152 0.000030096 -0.000316610 20 1 -0.000029224 0.000175423 0.000084742 21 1 -0.000272732 -0.000188544 0.000129959 22 1 0.000043003 0.000076019 -0.000049006 23 6 0.000374351 0.000434244 0.000535730 24 1 -0.000049586 0.000029078 -0.000010373 25 1 0.000130107 0.000025383 0.000229617 26 1 -0.000148301 0.000031412 0.000005630 27 1 0.003158335 -0.001440603 0.001180617 28 1 -0.000993288 0.002277830 0.000702879 29 1 -0.003883223 -0.002484948 -0.000921085 ------------------------------------------------------------------- Cartesian Forces: Max 0.005591189 RMS 0.001375881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003931252 RMS 0.001080455 Search for a local minimum. Step number 4 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 DE= -4.36D-03 DEPred=-9.14D-03 R= 4.77D-01 Trust test= 4.77D-01 RLast= 5.46D-01 DXMaxT set to 1.50D-01 ITU= 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00342 0.00344 0.00466 0.00587 Eigenvalues --- 0.00701 0.01149 0.01393 0.01762 0.02144 Eigenvalues --- 0.02166 0.02178 0.02239 0.02240 0.02262 Eigenvalues --- 0.02903 0.03488 0.04653 0.04815 0.05357 Eigenvalues --- 0.05391 0.05430 0.05513 0.05563 0.06093 Eigenvalues --- 0.06896 0.07442 0.09955 0.13979 0.15759 Eigenvalues --- 0.15995 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16021 0.16219 0.16624 0.16997 0.22016 Eigenvalues --- 0.22112 0.23462 0.24382 0.24751 0.24945 Eigenvalues --- 0.25255 0.27811 0.29240 0.29262 0.30169 Eigenvalues --- 0.31428 0.32435 0.34194 0.34202 0.34215 Eigenvalues --- 0.34452 0.34456 0.34459 0.34505 0.34559 Eigenvalues --- 0.34583 0.34737 0.35063 0.35519 0.35535 Eigenvalues --- 0.35619 0.35819 0.36921 0.39367 0.41918 Eigenvalues --- 0.44922 0.46401 0.47009 0.47790 0.58839 Eigenvalues --- 0.96822 RFO step: Lambda=-1.84935033D-03 EMin= 2.33521520D-03 Quartic linear search produced a step of -0.15368. Iteration 1 RMS(Cart)= 0.10103037 RMS(Int)= 0.00373067 Iteration 2 RMS(Cart)= 0.00533317 RMS(Int)= 0.00034551 Iteration 3 RMS(Cart)= 0.00002073 RMS(Int)= 0.00034518 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034518 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87751 -0.00322 -0.00216 -0.00676 -0.00892 2.86859 R2 2.93955 -0.00256 -0.00030 -0.00755 -0.00785 2.93170 R3 2.06244 0.00156 0.00113 0.00257 0.00371 2.06614 R4 2.06839 -0.00393 -0.00366 -0.00462 -0.00828 2.06011 R5 2.68408 -0.00147 0.00606 -0.01429 -0.00812 2.67596 R6 2.65244 -0.00206 -0.00070 -0.00338 -0.00398 2.64847 R7 2.65622 -0.00054 -0.00001 -0.00140 -0.00141 2.65481 R8 2.87700 -0.00261 -0.00096 -0.00833 -0.00929 2.86772 R9 2.61429 -0.00126 -0.00030 -0.00094 -0.00135 2.61293 R10 2.04134 0.00094 0.00046 0.00143 0.00189 2.04324 R11 2.62324 0.00136 -0.00135 0.00517 0.00370 2.62694 R12 2.04701 0.00002 -0.00004 0.00009 0.00005 2.04706 R13 2.61971 -0.00028 -0.00058 0.00105 0.00047 2.62018 R14 2.04873 -0.00030 -0.00008 -0.00056 -0.00064 2.04809 R15 2.04754 0.00041 0.00016 0.00067 0.00083 2.04837 R16 2.30302 -0.00195 -0.00052 -0.00095 -0.00148 2.30154 R17 2.86158 0.00026 0.00149 -0.00047 0.00102 2.86259 R18 2.05136 0.00279 -0.00069 0.00918 0.00849 2.05985 R19 2.06883 -0.00211 -0.00094 -0.00376 -0.00469 2.06413 R20 2.05484 0.00024 0.00036 0.00009 0.00045 2.05530 R21 2.89258 0.00083 0.00033 0.00190 0.00223 2.89481 R22 2.89778 -0.00068 -0.00018 -0.00168 -0.00187 2.89591 R23 2.05675 0.00366 0.00094 0.00906 0.01000 2.06676 R24 2.06179 0.00005 0.00021 -0.00014 0.00007 2.06186 R25 2.06867 0.00015 0.00010 0.00026 0.00036 2.06903 R26 2.06522 -0.00004 0.00005 -0.00014 -0.00009 2.06512 R27 2.06589 -0.00002 -0.00022 0.00015 -0.00007 2.06581 R28 2.06508 -0.00012 0.00005 -0.00034 -0.00028 2.06480 R29 2.06787 0.00014 0.00014 0.00022 0.00036 2.06824 A1 2.03909 -0.00346 -0.00400 -0.00811 -0.01218 2.02691 A2 1.88544 -0.00032 -0.00096 -0.01185 -0.01283 1.87260 A3 1.91412 0.00277 0.00178 0.02482 0.02665 1.94077 A4 1.85529 0.00220 0.00196 0.00232 0.00416 1.85945 A5 1.90403 0.00008 0.00009 0.00562 0.00568 1.90972 A6 1.85663 -0.00119 0.00155 -0.01510 -0.01345 1.84317 A7 2.21163 0.00060 0.00937 -0.01380 -0.00530 2.20632 A8 2.02179 -0.00129 -0.00832 0.01197 0.00275 2.02454 A9 2.04908 0.00072 -0.00095 0.00416 0.00279 2.05188 A10 2.06499 0.00138 -0.00209 0.00839 0.00636 2.07135 A11 2.23575 0.00124 0.00882 -0.01313 -0.00463 2.23111 A12 1.97854 -0.00253 -0.00618 0.00756 0.00109 1.97963 A13 2.14450 -0.00140 0.00181 -0.00839 -0.00658 2.13793 A14 2.04257 0.00067 0.00339 -0.00095 0.00244 2.04501 A15 2.09589 0.00072 -0.00516 0.00916 0.00400 2.09990 A16 2.07706 -0.00019 -0.00038 0.00031 -0.00020 2.07687 A17 2.09470 0.00025 0.00076 0.00001 0.00083 2.09552 A18 2.11117 -0.00005 -0.00035 -0.00021 -0.00050 2.11067 A19 2.07880 0.00092 0.00052 0.00325 0.00371 2.08251 A20 2.11066 -0.00054 -0.00084 -0.00124 -0.00211 2.10855 A21 2.09367 -0.00038 0.00032 -0.00185 -0.00156 2.09211 A22 2.15116 -0.00144 0.00112 -0.00767 -0.00636 2.14480 A23 2.06191 0.00044 -0.00083 0.00292 0.00199 2.06389 A24 2.07011 0.00099 -0.00029 0.00472 0.00432 2.07443 A25 2.07861 -0.00239 -0.00238 0.00096 -0.00357 2.07504 A26 2.15503 0.00112 0.00696 -0.00966 -0.00487 2.15016 A27 2.04854 0.00133 -0.00443 0.01358 0.00697 2.05551 A28 1.96624 -0.00083 0.00027 -0.00188 -0.00162 1.96462 A29 1.92771 0.00090 0.00123 0.00398 0.00521 1.93293 A30 1.87710 0.00017 -0.00083 -0.00204 -0.00287 1.87423 A31 1.86871 0.00071 0.00281 0.00758 0.01039 1.87910 A32 1.91603 0.00008 -0.00098 -0.00071 -0.00169 1.91433 A33 1.90784 -0.00107 -0.00269 -0.00724 -0.00993 1.89792 A34 1.96138 -0.00006 0.00008 -0.00092 -0.00085 1.96053 A35 1.91543 -0.00038 -0.00040 -0.00255 -0.00295 1.91248 A36 1.89481 0.00004 -0.00212 0.00425 0.00213 1.89693 A37 1.93493 0.00024 0.00002 -0.00091 -0.00089 1.93404 A38 1.87077 0.00016 0.00252 -0.00139 0.00113 1.87190 A39 1.88399 0.00000 -0.00012 0.00183 0.00173 1.88572 A40 1.95501 -0.00021 0.00007 -0.00110 -0.00104 1.95398 A41 1.93555 0.00050 0.00046 0.00185 0.00231 1.93785 A42 1.92959 -0.00016 0.00010 -0.00087 -0.00077 1.92882 A43 1.88364 -0.00018 -0.00010 -0.00089 -0.00099 1.88264 A44 1.88078 0.00016 -0.00047 0.00118 0.00071 1.88149 A45 1.87639 -0.00012 -0.00008 -0.00015 -0.00023 1.87616 A46 1.94769 0.00008 -0.00085 0.00164 0.00079 1.94848 A47 1.93968 -0.00028 -0.00024 -0.00116 -0.00140 1.93827 A48 1.93531 -0.00003 0.00027 -0.00057 -0.00030 1.93501 A49 1.88224 0.00007 0.00006 0.00027 0.00033 1.88257 A50 1.87893 0.00000 0.00073 -0.00077 -0.00004 1.87889 A51 1.87706 0.00016 0.00009 0.00059 0.00068 1.87775 D1 1.47566 -0.00017 0.00429 0.03849 0.04285 1.51851 D2 -1.70711 0.00108 0.00908 0.10818 0.11714 -1.58997 D3 -2.71843 0.00016 0.00351 0.02703 0.03072 -2.68771 D4 0.38198 0.00141 0.00830 0.09671 0.10500 0.48698 D5 -0.70178 0.00004 0.00577 0.01575 0.02155 -0.68022 D6 2.39864 0.00129 0.01056 0.08543 0.09584 2.49447 D7 1.02981 -0.00031 0.01505 0.00016 0.01522 1.04503 D8 -3.09181 -0.00032 0.01485 -0.00355 0.01131 -3.08050 D9 -1.03639 -0.00051 0.01326 -0.00032 0.01295 -1.02344 D10 -1.07531 0.00063 0.01735 0.01887 0.03622 -1.03908 D11 1.08626 0.00062 0.01714 0.01517 0.03231 1.11858 D12 -3.14150 0.00043 0.01556 0.01839 0.03395 -3.10755 D13 -3.07085 0.00085 0.01448 0.03254 0.04701 -3.02384 D14 -0.90928 0.00084 0.01427 0.02883 0.04310 -0.86618 D15 1.14614 0.00065 0.01269 0.03206 0.04474 1.19088 D16 3.13140 0.00162 0.00388 0.08869 0.09232 -3.05947 D17 0.09159 0.00049 -0.00722 0.05154 0.04436 0.13595 D18 0.03155 0.00039 -0.00093 0.01789 0.01701 0.04856 D19 -3.00825 -0.00074 -0.01204 -0.01925 -0.03095 -3.03921 D20 3.13702 -0.00103 -0.00327 -0.05800 -0.06152 3.07550 D21 -0.00045 -0.00090 -0.00325 -0.05002 -0.05354 -0.05399 D22 -0.04176 0.00010 0.00112 0.00444 0.00571 -0.03604 D23 3.10396 0.00023 0.00114 0.01242 0.01369 3.11766 D24 -0.00143 -0.00050 0.00057 -0.02666 -0.02625 -0.02768 D25 -3.12068 -0.00053 -0.00292 -0.01739 -0.02042 -3.14110 D26 3.05295 0.00065 0.01032 0.00395 0.01464 3.06759 D27 -0.06630 0.00061 0.00684 0.01323 0.02047 -0.04583 D28 2.92024 0.00235 0.03453 0.14348 0.17762 3.09786 D29 -0.17206 0.00077 0.02864 0.02233 0.05108 -0.12098 D30 -0.12376 0.00109 0.02384 0.10776 0.13149 0.00773 D31 3.06713 -0.00049 0.01795 -0.01340 0.00494 3.07208 D32 -0.02112 0.00019 -0.00034 0.01242 0.01220 -0.00892 D33 -3.13876 0.00000 -0.00182 0.00700 0.00520 -3.13356 D34 3.09747 0.00022 0.00325 0.00273 0.00617 3.10364 D35 -0.02017 0.00004 0.00177 -0.00269 -0.00083 -0.02100 D36 0.01208 0.00028 0.00049 0.01036 0.01084 0.02292 D37 -3.11810 -0.00012 -0.00074 -0.00596 -0.00678 -3.12488 D38 3.12949 0.00047 0.00199 0.01584 0.01792 -3.13578 D39 -0.00069 0.00007 0.00077 -0.00048 0.00030 -0.00039 D40 0.01989 -0.00042 -0.00090 -0.01896 -0.01998 -0.00009 D41 -3.12584 -0.00056 -0.00092 -0.02698 -0.02801 3.12933 D42 -3.13300 -0.00003 0.00031 -0.00280 -0.00253 -3.13553 D43 0.00445 -0.00017 0.00029 -0.01082 -0.01056 -0.00611 D44 -0.98581 0.00077 0.01172 0.08773 0.09957 -0.88625 D45 1.10295 0.00173 0.01638 0.09888 0.11539 1.21834 D46 -3.09952 0.00106 0.01333 0.09116 0.10461 -2.99491 D47 2.20429 -0.00069 0.00592 -0.03117 -0.02538 2.17891 D48 -1.99013 0.00028 0.01058 -0.02002 -0.00955 -1.99968 D49 0.09058 -0.00039 0.00753 -0.02774 -0.02033 0.07025 D50 -1.03433 -0.00015 0.00098 -0.00349 -0.00251 -1.03684 D51 1.07133 -0.00017 0.00121 -0.00410 -0.00288 1.06845 D52 -3.13223 -0.00011 0.00147 -0.00366 -0.00219 -3.13442 D53 3.09817 0.00021 0.00142 0.00118 0.00260 3.10077 D54 -1.07936 0.00018 0.00166 0.00057 0.00223 -1.07713 D55 1.00026 0.00025 0.00191 0.00101 0.00292 1.00319 D56 1.04598 -0.00002 0.00004 0.00030 0.00034 1.04631 D57 -3.13155 -0.00005 0.00028 -0.00031 -0.00004 -3.13159 D58 -1.05193 0.00002 0.00053 0.00013 0.00066 -1.05127 D59 1.03204 -0.00001 0.00074 -0.00893 -0.00820 1.02384 D60 3.13378 -0.00006 0.00006 -0.00827 -0.00821 3.12557 D61 -1.06253 -0.00006 0.00020 -0.00867 -0.00847 -1.07099 D62 -3.07421 -0.00019 0.00057 -0.01256 -0.01199 -3.08620 D63 -0.97247 -0.00023 -0.00010 -0.01190 -0.01201 -0.98447 D64 1.11442 -0.00023 0.00003 -0.01230 -0.01227 1.10215 D65 -1.03010 0.00015 0.00357 -0.01366 -0.01010 -1.04020 D66 1.07163 0.00010 0.00290 -0.01300 -0.01011 1.06153 D67 -3.12467 0.00010 0.00303 -0.01340 -0.01037 -3.13503 Item Value Threshold Converged? Maximum Force 0.003931 0.000450 NO RMS Force 0.001080 0.000300 NO Maximum Displacement 0.447942 0.001800 NO RMS Displacement 0.101537 0.001200 NO Predicted change in Energy=-1.469309D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001170 -0.021147 -0.069251 2 6 0 0.025797 0.014265 1.448087 3 6 0 1.180106 0.025172 2.268251 4 6 0 1.017504 -0.042080 3.662052 5 6 0 -0.226772 -0.086178 4.263472 6 6 0 -1.363327 -0.052527 3.463758 7 6 0 -1.222362 -0.003471 2.085276 8 1 0 -2.113588 0.010898 1.468461 9 1 0 -2.353167 -0.069982 3.904824 10 1 0 -0.306536 -0.130130 5.342895 11 1 0 1.915007 -0.031610 4.264918 12 6 0 2.627813 0.167056 1.835920 13 8 0 3.496100 0.201435 2.689286 14 6 0 3.063452 0.171690 0.385103 15 1 0 2.660519 -0.671963 -0.175297 16 1 0 2.737510 1.087048 -0.113879 17 1 0 4.150355 0.134571 0.372033 18 6 0 0.049416 -1.428116 -0.720931 19 6 0 -1.130332 -2.308576 -0.297147 20 1 0 -1.161932 -2.455828 0.783498 21 1 0 -2.082653 -1.863632 -0.603540 22 1 0 -1.061513 -3.293017 -0.766599 23 6 0 0.102645 -1.286079 -2.245855 24 1 0 0.972040 -0.706155 -2.566612 25 1 0 0.155295 -2.264379 -2.729624 26 1 0 -0.791532 -0.779035 -2.621624 27 1 0 0.963767 -1.932322 -0.395545 28 1 0 -0.941707 0.436017 -0.388340 29 1 0 0.786481 0.602711 -0.492176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517991 0.000000 3 C 2.619441 1.416057 0.000000 4 C 3.867914 2.426582 1.404865 0.000000 5 C 4.339079 2.828475 2.443893 1.382705 0.000000 6 C 3.786635 2.448889 2.811464 2.389097 1.390119 7 C 2.476612 1.401508 2.409596 2.739472 2.396367 8 H 2.613024 2.139484 3.389438 3.823400 3.373660 9 H 4.618175 3.420836 3.895054 3.379518 2.156489 10 H 5.421849 3.911627 3.418722 2.141511 1.083259 11 H 4.738867 3.392014 2.128376 1.081235 2.142475 12 C 3.252176 2.635194 1.517530 2.443684 3.755768 13 O 4.459816 3.690340 2.360544 2.673764 4.052229 14 C 3.104115 3.222122 2.667340 3.869108 5.092526 15 H 2.742151 3.169865 2.940841 4.221552 5.327501 16 H 2.954735 3.308170 3.037702 4.300117 5.415222 17 H 4.177815 4.264311 3.525619 4.546448 5.860996 18 C 1.551388 2.604930 3.510799 4.697747 5.169269 19 C 2.561109 3.126990 4.167226 5.042367 5.153127 20 H 2.828819 2.820237 3.720886 4.343063 4.312769 21 H 2.830687 3.490162 4.739236 5.578916 5.503766 22 H 3.509381 4.126159 5.024494 5.873998 6.023472 23 C 2.519610 3.916888 4.822598 6.106379 6.627187 24 H 2.766439 4.187145 4.894285 6.264129 6.962152 25 H 3.483411 4.760489 5.592051 6.821696 7.334434 26 H 2.777351 4.226098 5.333384 6.580297 6.942878 27 H 2.165677 2.840416 3.312762 4.476605 5.150928 28 H 1.093356 2.118113 3.424669 4.524684 4.735312 29 H 1.090165 2.165533 2.847534 4.210314 4.910951 6 7 8 9 10 6 C 0.000000 7 C 1.386538 0.000000 8 H 2.132633 1.083952 0.000000 9 H 1.083802 2.143338 2.449450 0.000000 10 H 2.157310 3.386275 4.277449 2.502073 0.000000 11 H 3.374874 3.820303 4.904239 4.283510 2.471234 12 C 4.315933 3.862008 4.758182 5.398770 4.582314 13 O 4.927305 4.761375 5.744155 5.980395 4.648830 14 C 5.396737 4.614052 5.291622 6.464256 6.002301 15 H 5.460564 4.542448 5.095128 6.492058 6.288676 16 H 5.560125 4.658981 5.214887 6.588147 6.365856 17 H 6.324118 5.640953 6.360380 7.403936 6.681573 18 C 4.625981 3.394382 3.397467 5.386514 6.211397 19 C 4.391861 3.316311 3.076381 4.915606 6.101995 20 H 3.605580 2.777108 2.731219 4.105359 5.189284 21 H 4.510038 3.380833 2.794281 4.859598 6.443579 22 H 5.337394 4.356624 4.125312 5.820524 6.920965 23 C 6.022491 4.707380 4.515526 6.733554 7.687182 24 H 6.499733 5.191264 5.130017 7.303505 8.032861 25 H 6.749554 5.494807 5.286646 7.424530 8.362647 26 H 6.155212 4.789784 4.370426 6.748035 8.005615 27 H 4.882951 3.828066 4.089099 5.741387 6.147459 28 H 3.905778 2.527983 2.236457 4.547473 5.794051 29 H 4.549773 3.323578 3.550316 5.444586 5.981622 11 12 13 14 15 11 H 0.000000 12 C 2.539211 0.000000 13 O 2.244277 1.217923 0.000000 14 C 4.051323 1.514818 2.344638 0.000000 15 H 4.547675 2.179453 3.109157 1.090025 0.000000 16 H 4.593666 2.158734 3.036034 1.092292 1.761766 17 H 4.492099 2.112382 2.408772 1.087615 1.780359 18 C 5.503576 3.966130 5.115138 3.587074 2.772605 19 C 5.938948 4.980200 6.051678 4.919859 4.130848 20 H 5.240675 4.727503 5.691251 4.991637 4.325806 21 H 6.560448 5.680066 6.799242 5.621597 4.909292 22 H 6.694222 5.688263 6.702699 5.508716 4.590543 23 C 6.873756 5.014874 6.171212 4.220594 3.347696 24 H 6.929213 4.783970 5.900768 3.722531 2.927545 25 H 7.550196 5.733185 6.826844 4.908496 3.916187 26 H 7.436966 5.697079 6.895714 4.980481 4.232333 27 H 5.122253 3.486527 4.525683 3.073265 2.125084 28 H 5.480174 4.214398 5.405640 4.087711 3.774790 29 H 4.930099 3.000055 4.198185 2.477901 2.288498 16 17 18 19 20 16 H 0.000000 17 H 1.771851 0.000000 18 C 3.731007 4.522639 0.000000 19 C 5.150152 5.856828 1.531865 0.000000 20 H 5.344428 5.924514 2.187890 1.091089 0.000000 21 H 5.672765 6.617776 2.179260 1.094882 1.767002 22 H 5.834689 6.341011 2.171199 1.092815 1.764587 23 C 4.137581 5.025490 1.532449 2.522538 3.484888 24 H 3.514024 4.409551 2.186092 3.483991 4.340326 25 H 4.974135 5.597834 2.178393 2.751679 3.756829 26 H 4.714360 5.849693 2.177415 2.803120 3.813619 27 H 3.513132 3.874993 1.093680 2.129906 2.486523 28 H 3.746440 5.157338 2.137272 2.752579 3.128014 29 H 2.045533 3.504520 2.172522 3.491104 3.844258 21 22 23 24 25 21 H 0.000000 22 H 1.764215 0.000000 23 C 2.793975 2.751592 0.000000 24 H 3.811110 3.750632 1.093181 0.000000 25 H 3.112755 2.528277 1.092646 1.766835 0.000000 26 H 2.629831 3.135940 1.094463 1.765934 1.764764 27 H 3.054285 2.467981 2.140750 2.493408 2.492351 28 H 2.576132 3.750083 2.739826 3.116384 3.738604 29 H 3.785127 4.320543 2.666562 2.459847 3.691175 26 27 28 29 26 H 0.000000 27 H 3.060486 0.000000 28 H 2.546853 3.039722 0.000000 29 H 2.988963 2.543061 1.739311 0.000000 Stoichiometry C12H16O Framework group C1[X(C12H16O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.282130 -0.068896 -0.824019 2 6 0 -0.127783 -0.518351 -0.485742 3 6 0 -1.189755 0.307185 -0.043109 4 6 0 -2.405629 -0.295387 0.320488 5 6 0 -2.614375 -1.659378 0.232024 6 6 0 -1.589072 -2.468526 -0.243860 7 6 0 -0.376129 -1.893631 -0.591354 8 1 0 0.421988 -2.533041 -0.950683 9 1 0 -1.726061 -3.539338 -0.339901 10 1 0 -3.570656 -2.081585 0.516134 11 1 0 -3.199966 0.357775 0.654369 12 6 0 -1.219078 1.822225 0.038691 13 8 0 -2.242599 2.372098 0.403905 14 6 0 -0.004768 2.690363 -0.219107 15 1 0 0.866156 2.372159 0.353948 16 1 0 0.268471 2.669396 -1.276464 17 1 0 -0.270082 3.709380 0.053141 18 6 0 2.283333 -0.010889 0.359634 19 6 0 2.468142 -1.374370 1.032966 20 1 0 1.528556 -1.766114 1.425636 21 1 0 2.870118 -2.109427 0.328074 22 1 0 3.172174 -1.298153 1.865296 23 6 0 3.626386 0.540880 -0.130427 24 1 0 3.518362 1.538772 -0.563541 25 1 0 4.346026 0.607303 0.689074 26 1 0 4.058208 -0.109049 -0.897871 27 1 0 1.891550 0.674295 1.116711 28 1 0 1.689012 -0.787183 -1.540914 29 1 0 1.276526 0.890683 -1.341354 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9845579 0.6590768 0.4295122 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 447 symmetry adapted basis functions of A symmetry. 447 basis functions, 674 primitive gaussians, 473 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 780.7385892223 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 447 RedAO= T EigKep= 1.36D-06 NBF= 447 NBsUse= 446 1.00D-06 EigRej= 6.26D-07 NBFU= 446 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146500/Gau-2732612.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999806 -0.009815 0.001398 -0.016994 Ang= -2.25 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -542.302581227 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000465373 0.002747309 0.000148001 2 6 0.000901936 -0.001771827 -0.000492170 3 6 0.000025618 0.003989986 -0.000302093 4 6 -0.000186085 0.001863801 0.001156214 5 6 0.000589257 -0.000267426 -0.000391435 6 6 0.000441990 -0.000220559 -0.000814987 7 6 -0.000838580 -0.000767471 0.000038067 8 1 0.000032712 0.000327139 0.000116550 9 1 0.000062507 0.000258809 0.000157401 10 1 -0.000285901 -0.000167642 -0.000029746 11 1 0.000043767 -0.000140769 0.000026352 12 6 0.000187224 -0.013309895 0.000859444 13 8 -0.000120178 0.004062849 -0.000730049 14 6 -0.000061937 0.003797170 -0.000560084 15 1 -0.000026842 0.000204535 0.001098045 16 1 0.000301043 0.000353260 -0.000558963 17 1 0.000395594 0.000021475 -0.000164731 18 6 -0.000681005 0.000631216 0.000863380 19 6 -0.000187715 -0.000683358 -0.000324662 20 1 0.000027357 -0.000215191 -0.000351507 21 1 0.000084477 0.000007776 -0.000090667 22 1 0.000077080 0.000023058 -0.000020143 23 6 0.000278187 -0.000028859 -0.000094494 24 1 -0.000005342 -0.000002865 -0.000016128 25 1 0.000080210 0.000019982 -0.000013008 26 1 -0.000004242 -0.000009425 0.000067406 27 1 0.001302590 -0.000171297 0.000793789 28 1 -0.000620250 0.001168061 -0.000348323 29 1 -0.001348098 -0.001719841 -0.000021461 ------------------------------------------------------------------- Cartesian Forces: Max 0.013309895 RMS 0.001725900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001949882 RMS 0.000697320 Search for a local minimum. Step number 5 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 4 5 DE= -6.29D-04 DEPred=-1.47D-03 R= 4.28D-01 Trust test= 4.28D-01 RLast= 4.00D-01 DXMaxT set to 1.50D-01 ITU= 0 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00341 0.00342 0.00421 0.00551 Eigenvalues --- 0.01031 0.01125 0.01579 0.02141 0.02152 Eigenvalues --- 0.02178 0.02234 0.02239 0.02262 0.02521 Eigenvalues --- 0.03364 0.03621 0.04631 0.04793 0.05205 Eigenvalues --- 0.05394 0.05430 0.05519 0.05558 0.05874 Eigenvalues --- 0.06830 0.07464 0.09883 0.13771 0.15057 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16013 Eigenvalues --- 0.16027 0.16376 0.16797 0.16945 0.21575 Eigenvalues --- 0.22028 0.22699 0.24160 0.24574 0.24988 Eigenvalues --- 0.25438 0.27795 0.29234 0.29260 0.30153 Eigenvalues --- 0.31338 0.32630 0.34147 0.34200 0.34216 Eigenvalues --- 0.34453 0.34458 0.34483 0.34546 0.34566 Eigenvalues --- 0.34603 0.34649 0.35066 0.35106 0.35529 Eigenvalues --- 0.35541 0.35619 0.35875 0.38627 0.41935 Eigenvalues --- 0.44850 0.46393 0.46696 0.47150 0.51124 Eigenvalues --- 0.96894 RFO step: Lambda=-1.58783473D-03 EMin= 2.31904972D-03 Quartic linear search produced a step of -0.32285. Iteration 1 RMS(Cart)= 0.09120310 RMS(Int)= 0.00432211 Iteration 2 RMS(Cart)= 0.00684550 RMS(Int)= 0.00047345 Iteration 3 RMS(Cart)= 0.00004958 RMS(Int)= 0.00047288 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00047288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86859 -0.00061 0.00288 -0.01013 -0.00725 2.86133 R2 2.93170 0.00008 0.00253 -0.00648 -0.00394 2.92776 R3 2.06614 0.00112 -0.00120 0.00547 0.00428 2.07042 R4 2.06011 -0.00195 0.00267 -0.01201 -0.00934 2.05077 R5 2.67596 0.00088 0.00262 -0.00464 -0.00198 2.67398 R6 2.64847 0.00007 0.00128 -0.00332 -0.00205 2.64641 R7 2.65481 0.00061 0.00046 -0.00052 -0.00001 2.65480 R8 2.86772 0.00021 0.00300 -0.00933 -0.00633 2.86138 R9 2.61293 -0.00046 0.00044 -0.00136 -0.00090 2.61203 R10 2.04324 0.00005 -0.00061 0.00164 0.00103 2.04426 R11 2.62694 0.00005 -0.00120 0.00284 0.00161 2.62855 R12 2.04706 -0.00000 -0.00002 0.00000 -0.00002 2.04705 R13 2.62018 -0.00064 -0.00015 -0.00033 -0.00054 2.61964 R14 2.04809 0.00000 0.00021 -0.00050 -0.00030 2.04779 R15 2.04837 -0.00009 -0.00027 0.00048 0.00021 2.04859 R16 2.30154 -0.00048 0.00048 -0.00165 -0.00117 2.30037 R17 2.86259 0.00037 -0.00033 0.00272 0.00239 2.86498 R18 2.05985 -0.00071 -0.00274 0.00704 0.00430 2.06415 R19 2.06413 0.00046 0.00152 -0.00353 -0.00202 2.06212 R20 2.05530 0.00040 -0.00015 0.00121 0.00106 2.05636 R21 2.89481 0.00028 -0.00072 0.00238 0.00166 2.89647 R22 2.89591 0.00007 0.00060 -0.00135 -0.00075 2.89516 R23 2.06676 0.00140 -0.00323 0.01315 0.00992 2.07668 R24 2.06186 -0.00032 -0.00002 -0.00045 -0.00047 2.06139 R25 2.06903 -0.00004 -0.00012 0.00025 0.00014 2.06916 R26 2.06512 -0.00001 0.00003 -0.00007 -0.00004 2.06508 R27 2.06581 -0.00000 0.00002 -0.00022 -0.00020 2.06562 R28 2.06480 -0.00001 0.00009 -0.00022 -0.00013 2.06467 R29 2.06824 -0.00002 -0.00012 0.00033 0.00021 2.06845 A1 2.02691 -0.00117 0.00393 -0.01920 -0.01528 2.01163 A2 1.87260 0.00039 0.00414 -0.00021 0.00399 1.87660 A3 1.94077 0.00086 -0.00860 0.01971 0.01089 1.95166 A4 1.85945 0.00154 -0.00134 0.02382 0.02261 1.88206 A5 1.90972 -0.00115 -0.00183 -0.01255 -0.01437 1.89534 A6 1.84317 -0.00032 0.00434 -0.01042 -0.00604 1.83714 A7 2.20632 0.00000 0.00171 -0.00845 -0.00672 2.19960 A8 2.02454 -0.00024 -0.00089 0.00368 0.00280 2.02734 A9 2.05188 0.00024 -0.00090 0.00312 0.00233 2.05421 A10 2.07135 -0.00017 -0.00205 0.00558 0.00336 2.07471 A11 2.23111 0.00038 0.00150 -0.00886 -0.00775 2.22336 A12 1.97963 -0.00020 -0.00035 0.00623 0.00548 1.98512 A13 2.13793 -0.00040 0.00212 -0.00681 -0.00459 2.13334 A14 2.04501 0.00020 -0.00079 0.00583 0.00495 2.04996 A15 2.09990 0.00021 -0.00129 0.00128 -0.00010 2.09980 A16 2.07687 0.00031 0.00006 0.00057 0.00066 2.07753 A17 2.09552 0.00014 -0.00027 0.00160 0.00131 2.09683 A18 2.11067 -0.00045 0.00016 -0.00200 -0.00187 2.10880 A19 2.08251 0.00049 -0.00120 0.00449 0.00327 2.08578 A20 2.10855 -0.00041 0.00068 -0.00336 -0.00264 2.10590 A21 2.09211 -0.00008 0.00050 -0.00119 -0.00065 2.09146 A22 2.14480 -0.00046 0.00205 -0.00679 -0.00476 2.14004 A23 2.06389 0.00030 -0.00064 0.00281 0.00217 2.06606 A24 2.07443 0.00016 -0.00139 0.00404 0.00265 2.07708 A25 2.07504 0.00041 0.00115 0.00521 0.00308 2.07812 A26 2.15016 0.00083 0.00157 -0.00407 -0.00577 2.14439 A27 2.05551 -0.00103 -0.00225 0.00712 0.00160 2.05711 A28 1.96462 -0.00145 0.00052 -0.00725 -0.00672 1.95789 A29 1.93293 0.00100 -0.00168 0.00757 0.00589 1.93882 A30 1.87423 0.00028 0.00093 -0.00116 -0.00024 1.87399 A31 1.87910 0.00030 -0.00335 0.01136 0.00802 1.88712 A32 1.91433 0.00028 0.00055 -0.00086 -0.00032 1.91402 A33 1.89792 -0.00039 0.00320 -0.01011 -0.00691 1.89101 A34 1.96053 0.00172 0.00027 0.00847 0.00875 1.96928 A35 1.91248 -0.00058 0.00095 -0.00404 -0.00310 1.90938 A36 1.89693 -0.00068 -0.00069 -0.00670 -0.00741 1.88952 A37 1.93404 -0.00078 0.00029 -0.00190 -0.00161 1.93243 A38 1.87190 -0.00011 -0.00037 0.00414 0.00379 1.87569 A39 1.88572 0.00040 -0.00056 -0.00021 -0.00079 1.88493 A40 1.95398 0.00025 0.00033 0.00062 0.00095 1.95492 A41 1.93785 -0.00011 -0.00074 0.00166 0.00092 1.93877 A42 1.92882 -0.00018 0.00025 -0.00172 -0.00147 1.92735 A43 1.88264 0.00005 0.00032 0.00017 0.00049 1.88313 A44 1.88149 -0.00009 -0.00023 -0.00047 -0.00070 1.88079 A45 1.87616 0.00007 0.00007 -0.00031 -0.00024 1.87593 A46 1.94848 0.00003 -0.00025 0.00019 -0.00007 1.94841 A47 1.93827 0.00004 0.00045 -0.00112 -0.00067 1.93761 A48 1.93501 -0.00009 0.00010 -0.00042 -0.00033 1.93468 A49 1.88257 -0.00004 -0.00011 0.00012 0.00002 1.88258 A50 1.87889 0.00003 0.00001 0.00051 0.00052 1.87941 A51 1.87775 0.00004 -0.00022 0.00081 0.00059 1.87834 D1 1.51851 -0.00147 -0.01383 -0.02638 -0.04022 1.47829 D2 -1.58997 -0.00173 -0.03782 0.03490 -0.00297 -1.59294 D3 -2.68771 0.00005 -0.00992 -0.00814 -0.01809 -2.70580 D4 0.48698 -0.00021 -0.03390 0.05314 0.01917 0.50615 D5 -0.68022 0.00034 -0.00696 -0.01037 -0.01723 -0.69745 D6 2.49447 0.00008 -0.03094 0.05091 0.02003 2.51450 D7 1.04503 0.00100 -0.00491 0.08388 0.07887 1.12390 D8 -3.08050 0.00078 -0.00365 0.08441 0.08067 -2.99983 D9 -1.02344 0.00054 -0.00418 0.07796 0.07371 -0.94973 D10 -1.03908 0.00010 -0.01169 0.07860 0.06689 -0.97220 D11 1.11858 -0.00012 -0.01043 0.07914 0.06868 1.18726 D12 -3.10755 -0.00036 -0.01096 0.07268 0.06172 -3.04583 D13 -3.02384 0.00023 -0.01518 0.08446 0.06938 -2.95447 D14 -0.86618 0.00001 -0.01391 0.08500 0.07117 -0.79501 D15 1.19088 -0.00023 -0.01444 0.07854 0.06422 1.25509 D16 -3.05947 -0.00079 -0.02980 0.05865 0.02876 -3.03071 D17 0.13595 -0.00110 -0.01432 -0.01411 -0.02835 0.10760 D18 0.04856 -0.00053 -0.00549 -0.00348 -0.00900 0.03956 D19 -3.03921 -0.00085 0.00999 -0.07623 -0.06611 -3.10532 D20 3.07550 0.00052 0.01986 -0.03836 -0.01854 3.05696 D21 -0.05399 0.00012 0.01728 -0.04475 -0.02750 -0.08149 D22 -0.03604 0.00029 -0.00184 0.01750 0.01567 -0.02038 D23 3.11766 -0.00011 -0.00442 0.01111 0.00671 3.12436 D24 -0.02768 0.00052 0.00848 -0.00880 -0.00038 -0.02806 D25 -3.14110 0.00002 0.00659 -0.02098 -0.01446 3.12762 D26 3.06759 0.00081 -0.00473 0.05336 0.04880 3.11639 D27 -0.04583 0.00031 -0.00661 0.04118 0.03472 -0.01112 D28 3.09786 -0.00140 -0.05734 0.09409 0.03679 3.13464 D29 -0.12098 0.00192 -0.01649 0.22329 0.20669 0.08571 D30 0.00773 -0.00171 -0.04245 0.02452 -0.01782 -0.01009 D31 3.07208 0.00161 -0.00160 0.15372 0.15208 -3.05902 D32 -0.00892 -0.00019 -0.00394 0.00797 0.00409 -0.00483 D33 -3.13356 -0.00027 -0.00168 -0.00356 -0.00521 -3.13878 D34 3.10364 0.00032 -0.00199 0.02059 0.01865 3.12228 D35 -0.02100 0.00024 0.00027 0.00906 0.00934 -0.01166 D36 0.02292 -0.00007 -0.00350 0.00552 0.00203 0.02495 D37 -3.12488 0.00018 0.00219 -0.00373 -0.00155 -3.12643 D38 -3.13578 0.00001 -0.00579 0.01719 0.01144 -3.12434 D39 -0.00039 0.00026 -0.00010 0.00794 0.00785 0.00746 D40 -0.00009 0.00002 0.00645 -0.01863 -0.01221 -0.01230 D41 3.12933 0.00042 0.00904 -0.01222 -0.00320 3.12613 D42 -3.13553 -0.00022 0.00082 -0.00946 -0.00865 3.13900 D43 -0.00611 0.00018 0.00341 -0.00305 0.00036 -0.00575 D44 -0.88625 -0.00179 -0.03214 -0.01350 -0.04560 -0.93184 D45 1.21834 -0.00169 -0.03725 0.00145 -0.03577 1.18257 D46 -2.99491 -0.00143 -0.03377 -0.00721 -0.04095 -3.03587 D47 2.17891 0.00156 0.00819 0.11428 0.12244 2.30136 D48 -1.99968 0.00165 0.00308 0.12922 0.13227 -1.86742 D49 0.07025 0.00191 0.00656 0.12056 0.12709 0.19734 D50 -1.03684 -0.00017 0.00081 -0.00276 -0.00196 -1.03880 D51 1.06845 -0.00000 0.00093 -0.00096 -0.00004 1.06841 D52 -3.13442 -0.00009 0.00071 -0.00140 -0.00070 -3.13512 D53 3.10077 -0.00008 -0.00084 -0.00221 -0.00305 3.09772 D54 -1.07713 0.00008 -0.00072 -0.00041 -0.00113 -1.07826 D55 1.00319 -0.00001 -0.00094 -0.00084 -0.00179 1.00140 D56 1.04631 -0.00007 -0.00011 -0.00336 -0.00346 1.04286 D57 -3.13159 0.00009 0.00001 -0.00156 -0.00153 -3.13312 D58 -1.05127 0.00000 -0.00021 -0.00199 -0.00219 -1.05346 D59 1.02384 -0.00074 0.00265 -0.01423 -0.01158 1.01226 D60 3.12557 -0.00075 0.00265 -0.01471 -0.01206 3.11351 D61 -1.07099 -0.00073 0.00273 -0.01470 -0.01197 -1.08296 D62 -3.08620 0.00051 0.00387 -0.00760 -0.00373 -3.08993 D63 -0.98447 0.00050 0.00388 -0.00808 -0.00421 -0.98868 D64 1.10215 0.00052 0.00396 -0.00807 -0.00412 1.09804 D65 -1.04020 0.00017 0.00326 -0.00379 -0.00053 -1.04073 D66 1.06153 0.00016 0.00326 -0.00427 -0.00101 1.06052 D67 -3.13503 0.00019 0.00335 -0.00427 -0.00092 -3.13595 Item Value Threshold Converged? Maximum Force 0.001950 0.000450 NO RMS Force 0.000697 0.000300 NO Maximum Displacement 0.390579 0.001800 NO RMS Displacement 0.090893 0.001200 NO Predicted change in Energy=-1.143012D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020068 -0.023340 -0.062729 2 6 0 0.015540 0.031114 1.450025 3 6 0 1.178280 0.015331 2.256272 4 6 0 1.035209 -0.063884 3.651582 5 6 0 -0.203010 -0.094160 4.265140 6 6 0 -1.348202 -0.038813 3.477569 7 6 0 -1.225972 0.015166 2.097769 8 1 0 -2.123989 0.043444 1.491169 9 1 0 -2.332071 -0.046659 3.931690 10 1 0 -0.273913 -0.152947 5.344467 11 1 0 1.939324 -0.087775 4.245087 12 6 0 2.618903 0.071195 1.793430 13 8 0 3.508159 0.055462 2.624578 14 6 0 3.009600 0.263977 0.341295 15 1 0 2.529627 -0.465278 -0.315161 16 1 0 2.742331 1.262674 -0.007912 17 1 0 4.090719 0.157185 0.278785 18 6 0 0.039107 -1.445462 -0.674617 19 6 0 -1.183057 -2.298325 -0.316506 20 1 0 -1.291867 -2.424405 0.761545 21 1 0 -2.104520 -1.845502 -0.697006 22 1 0 -1.097875 -3.292761 -0.761518 23 6 0 0.199392 -1.339203 -2.194555 24 1 0 1.096511 -0.777219 -2.466897 25 1 0 0.272595 -2.329161 -2.651009 26 1 0 -0.660220 -0.830611 -2.642321 27 1 0 0.926254 -1.955865 -0.274478 28 1 0 -0.956724 0.443030 -0.387619 29 1 0 0.767151 0.577427 -0.506660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514152 0.000000 3 C 2.610613 1.415009 0.000000 4 C 3.861523 2.428087 1.404861 0.000000 5 C 4.332312 2.826363 2.440389 1.382228 0.000000 6 C 3.781255 2.444507 2.806708 2.389886 1.390970 7 C 2.474559 1.400421 2.409471 2.744726 2.399145 8 H 2.616399 2.139960 3.389860 3.828764 3.376982 9 H 4.615332 3.417015 3.890172 3.378954 2.155539 10 H 5.414703 3.909520 3.416743 2.141867 1.083250 11 H 4.732933 3.395211 2.131949 1.081778 2.142438 12 C 3.227759 2.626220 1.514179 2.445212 3.754981 13 O 4.435788 3.684909 2.359151 2.680384 4.060369 14 C 3.069963 3.201234 2.661333 3.868296 5.083864 15 H 2.599995 3.111739 2.944383 4.257869 5.346418 16 H 3.047570 3.328319 3.021365 4.250402 5.364233 17 H 4.128897 4.242026 3.523191 4.556399 5.864324 18 C 1.549303 2.587458 3.467239 4.649406 5.126972 19 C 2.567587 3.159676 4.189046 5.065486 5.177868 20 H 2.839369 2.865815 3.779967 4.397688 4.346358 21 H 2.840339 3.553320 4.791798 5.651750 5.595162 22 H 3.512704 4.144727 5.023088 5.869509 6.024875 23 C 2.514824 3.898016 4.754244 6.041717 6.590881 24 H 2.755922 4.142967 4.789900 6.160226 6.890257 25 H 3.478743 4.738718 5.513466 6.740602 7.283855 26 H 2.777728 4.236332 5.300180 6.563197 6.961638 27 H 2.162179 2.784133 3.217737 4.359520 5.034810 28 H 1.095618 2.119412 3.425103 4.532097 4.743924 29 H 1.085223 2.166101 2.849346 4.215936 4.915518 6 7 8 9 10 6 C 0.000000 7 C 1.386254 0.000000 8 H 2.134103 1.084065 0.000000 9 H 1.083645 2.142555 2.451032 0.000000 10 H 2.156950 3.387584 4.278931 2.498649 0.000000 11 H 3.376287 3.826313 4.910376 4.283074 2.472105 12 C 4.311189 3.857308 4.752594 5.394274 4.585684 13 O 4.931604 4.763522 5.745071 5.985587 4.663185 14 C 5.377577 4.592078 5.265413 6.443670 5.998918 15 H 5.440977 4.489720 5.017745 6.468933 6.323668 16 H 5.529457 4.662359 5.235917 6.556247 6.304734 17 H 6.312883 5.621039 6.332883 7.391718 6.693828 18 C 4.598254 3.379348 3.403889 5.366303 6.164248 19 C 4.419012 3.344071 3.104340 4.943420 6.121748 20 H 3.615385 2.782328 2.704637 4.097014 5.215259 21 H 4.611206 3.470548 2.890780 4.971162 6.535691 22 H 5.349831 4.374279 4.154248 5.838375 6.915229 23 C 6.021548 4.721231 4.571036 6.753507 7.646442 24 H 6.469817 5.182468 5.168307 7.295945 7.955199 25 H 6.740337 5.503859 5.341396 7.438147 8.304349 26 H 6.209131 4.848079 4.471278 6.828417 8.024789 27 H 4.788120 3.760931 4.052003 5.652752 6.021915 28 H 3.914729 2.536280 2.247670 4.559364 5.803295 29 H 4.552862 3.327421 3.554595 5.449185 5.987734 11 12 13 14 15 11 H 0.000000 12 C 2.549063 0.000000 13 O 2.260046 1.217305 0.000000 14 C 4.063104 1.516082 2.346364 0.000000 15 H 4.613765 2.177597 3.141777 1.092300 0.000000 16 H 4.533931 2.163259 2.995640 1.091226 1.767897 17 H 4.518856 2.113713 2.419188 1.088178 1.782481 18 C 5.445882 3.879027 5.017149 3.574645 2.700493 19 C 5.953480 4.951904 6.016460 4.957465 4.140542 20 H 5.294857 4.752571 5.714970 5.089855 4.427335 21 H 6.623184 5.673334 6.793287 5.628694 4.850376 22 H 6.675523 5.626579 6.625088 5.544180 4.620895 23 C 6.786931 4.873117 6.009748 4.110716 3.118632 24 H 6.799735 4.603028 5.694956 3.553863 2.604054 25 H 7.440292 5.569551 6.632279 4.813465 3.744922 26 H 7.399042 5.589435 6.775008 4.854654 3.965384 27 H 4.994251 3.354143 4.372207 3.105995 2.189592 28 H 5.489155 4.204800 5.399881 4.036719 3.603460 29 H 4.939189 2.995943 4.194071 2.417821 2.056752 16 17 18 19 20 16 H 0.000000 17 H 1.767046 0.000000 18 C 3.884059 4.460158 0.000000 19 C 5.308918 5.847787 1.532744 0.000000 20 H 5.519182 5.989148 2.189152 1.090839 0.000000 21 H 5.798929 6.583609 2.180750 1.094954 1.767175 22 H 6.005588 6.317109 2.170897 1.092792 1.763915 23 C 4.244727 4.847578 1.532055 2.521537 3.484257 24 H 3.593953 4.168592 2.185616 3.483443 4.340554 25 H 5.097729 5.416981 2.177513 2.751323 3.755281 26 H 4.785322 5.663923 2.176915 2.799457 3.811228 27 H 3.705157 3.845116 1.098932 2.137343 2.492576 28 H 3.807755 5.099263 2.154171 2.751602 3.107264 29 H 2.149337 3.440877 2.156464 3.479859 3.854724 21 22 23 24 25 21 H 0.000000 22 H 1.764101 0.000000 23 C 2.794101 2.748251 0.000000 24 H 3.810556 3.748546 1.093077 0.000000 25 H 3.114920 2.525250 1.092578 1.766708 0.000000 26 H 2.626833 3.129080 1.094574 1.766275 1.765184 27 H 3.062074 2.474186 2.143664 2.494974 2.492893 28 H 2.578864 3.757108 2.788902 3.166730 3.784073 29 H 3.762088 4.303676 2.616258 2.405425 3.645692 26 27 28 29 26 H 0.000000 27 H 3.064274 0.000000 28 H 2.606484 3.051739 0.000000 29 H 2.929335 2.548881 1.733199 0.000000 Stoichiometry C12H16O Framework group C1[X(C12H16O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.271933 -0.120720 -0.835416 2 6 0 -0.150945 -0.525663 -0.512775 3 6 0 -1.176339 0.333189 -0.051052 4 6 0 -2.407768 -0.224770 0.330918 5 6 0 -2.662705 -1.580262 0.240358 6 6 0 -1.670453 -2.422477 -0.250465 7 6 0 -0.440868 -1.892338 -0.609317 8 1 0 0.331494 -2.558137 -0.977238 9 1 0 -1.846895 -3.487398 -0.345846 10 1 0 -3.625733 -1.973931 0.542075 11 1 0 -3.170805 0.451273 0.692837 12 6 0 -1.117775 1.839112 0.095595 13 8 0 -2.099211 2.432154 0.504150 14 6 0 0.072273 2.663830 -0.353991 15 1 0 1.010078 2.301337 0.072906 16 1 0 0.168146 2.654646 -1.440958 17 1 0 -0.103508 3.689024 -0.034289 18 6 0 2.239312 -0.084216 0.374206 19 6 0 2.457353 -1.464822 1.003244 20 1 0 1.524489 -1.903400 1.360098 21 1 0 2.902195 -2.159795 0.283486 22 1 0 3.138918 -1.392842 1.854409 23 6 0 3.573798 0.530577 -0.059808 24 1 0 3.441254 1.537789 -0.463261 25 1 0 4.267563 0.595241 0.781760 26 1 0 4.049336 -0.078257 -0.835228 27 1 0 1.801579 0.564436 1.145759 28 1 0 1.665131 -0.844552 -1.557803 29 1 0 1.313553 0.838694 -1.340887 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9780000 0.6694396 0.4347883 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 447 symmetry adapted basis functions of A symmetry. 447 basis functions, 674 primitive gaussians, 473 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 782.2853392336 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 447 RedAO= T EigKep= 1.40D-06 NBF= 447 NBsUse= 446 1.00D-06 EigRej= 6.19D-07 NBFU= 446 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146500/Gau-2732612.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999911 -0.000809 -0.001818 0.013213 Ang= -1.53 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -542.302712662 A.U. after 13 cycles NFock= 13 Conv=0.23D-08 -V/T= 2.0044 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 -0.003509002 0.002645591 -0.000103310 2 6 0.001114611 -0.003339786 0.000221329 3 6 0.000409160 -0.004014321 -0.000418632 4 6 -0.000154361 0.001550035 0.000953919 5 6 -0.000239549 0.000311360 -0.000526971 6 6 0.000149312 -0.000446679 -0.000017096 7 6 -0.000719521 0.001626827 0.000691719 8 1 0.000082570 0.000211337 0.000164375 9 1 -0.000094736 -0.000032291 0.000204933 10 1 -0.000223756 0.000158972 -0.000009254 11 1 -0.000039334 0.000017262 -0.000492177 12 6 -0.000954335 0.009807024 0.000904188 13 8 0.000997640 -0.003721267 -0.000458687 14 6 0.001401941 -0.007014847 -0.001450694 15 1 0.003063269 0.001990632 0.000910636 16 1 -0.001743545 0.001025167 0.000788718 17 1 0.000332731 -0.000049596 -0.000082132 18 6 0.000717809 -0.000725014 -0.000044134 19 6 0.000449555 -0.000307658 -0.000076699 20 1 0.000072167 -0.000142167 -0.000021516 21 1 0.000320931 0.000205172 -0.000104529 22 1 0.000043992 -0.000039124 0.000100285 23 6 -0.000203326 -0.000741745 -0.000533219 24 1 -0.000016429 -0.000012330 -0.000194324 25 1 0.000007611 0.000034453 -0.000243635 26 1 0.000120977 0.000016649 0.000024510 27 1 -0.001299841 0.000984706 -0.000158563 28 1 -0.000098320 -0.000979163 -0.000394927 29 1 0.000011778 0.000980803 0.000365889 ------------------------------------------------------------------- Cartesian Forces: Max 0.009807024 RMS 0.001691734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006783946 RMS 0.001335424 Search for a local minimum. Step number 6 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 5 6 DE= -1.31D-04 DEPred=-1.14D-03 R= 1.15D-01 Trust test= 1.15D-01 RLast= 4.29D-01 DXMaxT set to 1.50D-01 ITU= 0 0 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00340 0.00342 0.00528 0.00543 Eigenvalues --- 0.01103 0.01517 0.01883 0.02140 0.02158 Eigenvalues --- 0.02176 0.02234 0.02242 0.02262 0.02509 Eigenvalues --- 0.03489 0.03541 0.04650 0.04865 0.05165 Eigenvalues --- 0.05387 0.05433 0.05524 0.05563 0.06159 Eigenvalues --- 0.06814 0.07494 0.09749 0.13615 0.14742 Eigenvalues --- 0.15991 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16011 Eigenvalues --- 0.16072 0.16386 0.16815 0.17183 0.21409 Eigenvalues --- 0.22031 0.22737 0.24082 0.24568 0.24999 Eigenvalues --- 0.25277 0.27830 0.29238 0.29270 0.30148 Eigenvalues --- 0.31422 0.32309 0.34142 0.34195 0.34212 Eigenvalues --- 0.34310 0.34454 0.34458 0.34500 0.34554 Eigenvalues --- 0.34580 0.34661 0.35060 0.35498 0.35532 Eigenvalues --- 0.35619 0.35668 0.35999 0.38226 0.41973 Eigenvalues --- 0.44811 0.46402 0.46994 0.47746 0.50007 Eigenvalues --- 0.96850 RFO step: Lambda=-6.58439974D-04 EMin= 2.37322072D-03 Quartic linear search produced a step of -0.46143. Iteration 1 RMS(Cart)= 0.05228189 RMS(Int)= 0.00116582 Iteration 2 RMS(Cart)= 0.00143862 RMS(Int)= 0.00020433 Iteration 3 RMS(Cart)= 0.00000194 RMS(Int)= 0.00020432 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86133 0.00139 0.00335 0.00133 0.00468 2.86601 R2 2.92776 0.00117 0.00182 0.00220 0.00402 2.93178 R3 2.07042 -0.00022 -0.00197 0.00050 -0.00147 2.06895 R4 2.05077 0.00040 0.00431 -0.00066 0.00364 2.05442 R5 2.67398 0.00365 0.00091 0.00368 0.00462 2.67860 R6 2.64641 0.00129 0.00095 0.00144 0.00242 2.64884 R7 2.65480 0.00076 0.00000 0.00113 0.00112 2.65593 R8 2.86138 0.00284 0.00292 0.00287 0.00579 2.86717 R9 2.61203 -0.00016 0.00042 0.00001 0.00038 2.61241 R10 2.04426 -0.00030 -0.00047 -0.00054 -0.00102 2.04325 R11 2.62855 -0.00126 -0.00074 -0.00120 -0.00197 2.62658 R12 2.04705 -0.00000 0.00001 -0.00002 -0.00001 2.04703 R13 2.61964 -0.00069 0.00025 -0.00084 -0.00058 2.61906 R14 2.04779 0.00017 0.00014 0.00027 0.00041 2.04820 R15 2.04859 -0.00016 -0.00010 -0.00037 -0.00047 2.04812 R16 2.30037 0.00046 0.00054 0.00019 0.00073 2.30110 R17 2.86498 0.00012 -0.00110 0.00091 -0.00019 2.86479 R18 2.06415 -0.00322 -0.00198 -0.00409 -0.00607 2.05807 R19 2.06212 0.00111 0.00093 0.00206 0.00299 2.06511 R20 2.05636 0.00034 -0.00049 0.00070 0.00020 2.05656 R21 2.89647 -0.00057 -0.00077 -0.00075 -0.00151 2.89495 R22 2.89516 0.00088 0.00034 0.00146 0.00181 2.89697 R23 2.07668 -0.00156 -0.00458 -0.00038 -0.00496 2.07172 R24 2.06139 -0.00001 0.00022 -0.00028 -0.00006 2.06132 R25 2.06916 -0.00015 -0.00006 -0.00023 -0.00029 2.06887 R26 2.06508 -0.00000 0.00002 0.00000 0.00002 2.06510 R27 2.06562 0.00003 0.00009 -0.00002 0.00007 2.06568 R28 2.06467 0.00007 0.00006 0.00011 0.00017 2.06485 R29 2.06845 -0.00010 -0.00010 -0.00013 -0.00023 2.06822 A1 2.01163 0.00035 0.00705 -0.00215 0.00491 2.01654 A2 1.87660 0.00032 -0.00184 0.00694 0.00507 1.88166 A3 1.95166 -0.00055 -0.00502 -0.00483 -0.00975 1.94191 A4 1.88206 -0.00037 -0.01043 0.00828 -0.00222 1.87984 A5 1.89534 0.00015 0.00663 -0.00841 -0.00178 1.89357 A6 1.83714 0.00009 0.00279 0.00134 0.00411 1.84125 A7 2.19960 0.00457 0.00310 0.00358 0.00638 2.20598 A8 2.02734 -0.00368 -0.00129 -0.00175 -0.00335 2.02400 A9 2.05421 -0.00082 -0.00108 0.00008 -0.00117 2.05304 A10 2.07471 -0.00177 -0.00155 -0.00231 -0.00380 2.07091 A11 2.22336 0.00678 0.00358 0.00453 0.00810 2.23146 A12 1.98512 -0.00501 -0.00253 -0.00219 -0.00472 1.98040 A13 2.13334 0.00136 0.00212 0.00151 0.00361 2.13694 A14 2.04996 -0.00108 -0.00228 -0.00047 -0.00272 2.04724 A15 2.09980 -0.00028 0.00005 -0.00092 -0.00084 2.09895 A16 2.07753 0.00030 -0.00031 0.00069 0.00034 2.07787 A17 2.09683 0.00008 -0.00060 0.00076 0.00018 2.09701 A18 2.10880 -0.00038 0.00086 -0.00145 -0.00056 2.10824 A19 2.08578 -0.00019 -0.00151 -0.00032 -0.00185 2.08394 A20 2.10590 -0.00005 0.00122 -0.00053 0.00066 2.10657 A21 2.09146 0.00025 0.00030 0.00095 0.00122 2.09268 A22 2.14004 0.00114 0.00220 0.00093 0.00319 2.14323 A23 2.06606 -0.00048 -0.00100 0.00004 -0.00100 2.06506 A24 2.07708 -0.00065 -0.00122 -0.00093 -0.00219 2.07489 A25 2.07812 -0.00214 -0.00142 0.00040 0.00037 2.07849 A26 2.14439 0.00584 0.00266 0.00406 0.00812 2.15251 A27 2.05711 -0.00350 -0.00074 -0.00609 -0.00544 2.05167 A28 1.95789 0.00261 0.00310 0.00383 0.00693 1.96483 A29 1.93882 -0.00270 -0.00272 -0.00597 -0.00868 1.93014 A30 1.87399 0.00003 0.00011 0.00112 0.00123 1.87523 A31 1.88712 0.00014 -0.00370 0.00070 -0.00299 1.88413 A32 1.91402 -0.00114 0.00015 -0.00200 -0.00186 1.91216 A33 1.89101 0.00102 0.00319 0.00228 0.00547 1.89648 A34 1.96928 0.00032 -0.00404 0.00583 0.00179 1.97107 A35 1.90938 0.00070 0.00143 0.00222 0.00366 1.91304 A36 1.88952 -0.00053 0.00342 -0.00666 -0.00323 1.88629 A37 1.93243 -0.00072 0.00074 -0.00136 -0.00063 1.93181 A38 1.87569 0.00003 -0.00175 -0.00029 -0.00204 1.87365 A39 1.88493 0.00020 0.00037 -0.00019 0.00019 1.88511 A40 1.95492 0.00012 -0.00044 0.00112 0.00068 1.95561 A41 1.93877 -0.00052 -0.00042 -0.00163 -0.00205 1.93672 A42 1.92735 0.00008 0.00068 -0.00031 0.00037 1.92772 A43 1.88313 0.00023 -0.00023 0.00121 0.00098 1.88412 A44 1.88079 -0.00011 0.00032 -0.00083 -0.00051 1.88028 A45 1.87593 0.00021 0.00011 0.00046 0.00057 1.87650 A46 1.94841 0.00021 0.00003 0.00024 0.00027 1.94868 A47 1.93761 0.00030 0.00031 0.00103 0.00134 1.93895 A48 1.93468 -0.00008 0.00015 -0.00034 -0.00019 1.93449 A49 1.88258 -0.00023 -0.00001 -0.00047 -0.00048 1.88210 A50 1.87941 -0.00013 -0.00024 -0.00028 -0.00052 1.87889 A51 1.87834 -0.00012 -0.00027 -0.00023 -0.00050 1.87784 D1 1.47829 -0.00036 0.01856 -0.02365 -0.00506 1.47323 D2 -1.59294 -0.00141 0.00137 -0.05662 -0.05526 -1.64820 D3 -2.70580 -0.00038 0.00835 -0.00938 -0.00099 -2.70679 D4 0.50615 -0.00142 -0.00884 -0.04235 -0.05119 0.45496 D5 -0.69745 -0.00038 0.00795 -0.00626 0.00168 -0.69578 D6 2.51450 -0.00143 -0.00924 -0.03923 -0.04852 2.46598 D7 1.12390 0.00016 -0.03639 0.05300 0.01665 1.14055 D8 -2.99983 -0.00003 -0.03722 0.05701 0.01983 -2.98000 D9 -0.94973 0.00029 -0.03401 0.05422 0.02024 -0.92949 D10 -0.97220 -0.00020 -0.03086 0.03945 0.00859 -0.96360 D11 1.18726 -0.00040 -0.03169 0.04345 0.01178 1.19904 D12 -3.04583 -0.00008 -0.02848 0.04067 0.01219 -3.03364 D13 -2.95447 -0.00019 -0.03201 0.03787 0.00581 -2.94866 D14 -0.79501 -0.00038 -0.03284 0.04187 0.00899 -0.78602 D15 1.25509 -0.00007 -0.02963 0.03909 0.00940 1.26449 D16 -3.03071 -0.00142 -0.01327 -0.04816 -0.06149 -3.09220 D17 0.10760 -0.00075 0.01308 -0.03800 -0.02495 0.08265 D18 0.03956 -0.00046 0.00415 -0.01480 -0.01062 0.02893 D19 -3.10532 0.00022 0.03051 -0.00464 0.02592 -3.07940 D20 3.05696 0.00117 0.00855 0.03224 0.04072 3.09768 D21 -0.08149 0.00088 0.01269 0.02170 0.03431 -0.04718 D22 -0.02038 -0.00002 -0.00723 0.00197 -0.00522 -0.02560 D23 3.12436 -0.00031 -0.00309 -0.00857 -0.01163 3.11273 D24 -0.02806 0.00050 0.00017 0.01728 0.01743 -0.01062 D25 3.12762 0.00035 0.00667 0.00722 0.01388 3.14150 D26 3.11639 -0.00010 -0.02252 0.00845 -0.01404 3.10234 D27 -0.01112 -0.00026 -0.01602 -0.00162 -0.01760 -0.02872 D28 3.13464 0.00076 -0.01697 0.01990 0.00297 3.13761 D29 0.08571 -0.00162 -0.09537 0.04142 -0.05404 0.03167 D30 -0.01009 0.00142 0.00822 0.02962 0.03792 0.02783 D31 -3.05902 -0.00097 -0.07018 0.05114 -0.01908 -3.07811 D32 -0.00483 -0.00011 -0.00189 -0.00614 -0.00803 -0.01286 D33 -3.13878 -0.00007 0.00241 -0.00575 -0.00334 3.14106 D34 3.12228 0.00004 -0.00860 0.00420 -0.00438 3.11790 D35 -0.01166 0.00008 -0.00431 0.00460 0.00030 -0.01136 D36 0.02495 -0.00031 -0.00094 -0.00704 -0.00799 0.01696 D37 -3.12643 0.00012 0.00072 0.00493 0.00562 -3.12082 D38 -3.12434 -0.00035 -0.00528 -0.00743 -0.01270 -3.13704 D39 0.00746 0.00008 -0.00362 0.00454 0.00091 0.00837 D40 -0.01230 0.00040 0.00564 0.00915 0.01476 0.00246 D41 3.12613 0.00069 0.00148 0.01976 0.02121 -3.13585 D42 3.13900 -0.00003 0.00399 -0.00271 0.00127 3.14027 D43 -0.00575 0.00027 -0.00017 0.00789 0.00771 0.00196 D44 -0.93184 0.00054 0.02104 -0.05750 -0.03652 -0.96836 D45 1.18257 0.00062 0.01651 -0.05817 -0.04172 1.14085 D46 -3.03587 0.00035 0.01890 -0.05808 -0.03924 -3.07511 D47 2.30136 -0.00188 -0.05650 -0.03655 -0.09298 2.20838 D48 -1.86742 -0.00179 -0.06103 -0.03721 -0.09818 -1.96560 D49 0.19734 -0.00206 -0.05864 -0.03712 -0.09571 0.10163 D50 -1.03880 0.00034 0.00090 0.00208 0.00299 -1.03581 D51 1.06841 0.00036 0.00002 0.00326 0.00328 1.07169 D52 -3.13512 0.00034 0.00032 0.00260 0.00292 -3.13220 D53 3.09772 -0.00026 0.00141 -0.00403 -0.00262 3.09510 D54 -1.07826 -0.00024 0.00052 -0.00285 -0.00233 -1.08059 D55 1.00140 -0.00026 0.00083 -0.00352 -0.00269 0.99871 D56 1.04286 -0.00011 0.00159 -0.00288 -0.00129 1.04157 D57 -3.13312 -0.00009 0.00071 -0.00170 -0.00100 -3.13412 D58 -1.05346 -0.00011 0.00101 -0.00236 -0.00136 -1.05482 D59 1.01226 -0.00021 0.00534 -0.00380 0.00154 1.01380 D60 3.11351 -0.00014 0.00557 -0.00353 0.00203 3.11554 D61 -1.08296 -0.00014 0.00552 -0.00337 0.00216 -1.08081 D62 -3.08993 0.00019 0.00172 0.00427 0.00599 -3.08394 D63 -0.98868 0.00026 0.00194 0.00454 0.00648 -0.98220 D64 1.09804 0.00026 0.00190 0.00470 0.00660 1.10464 D65 -1.04073 -0.00006 0.00024 0.00305 0.00329 -1.03744 D66 1.06052 0.00000 0.00046 0.00331 0.00377 1.06429 D67 -3.13595 0.00001 0.00042 0.00348 0.00390 -3.13205 Item Value Threshold Converged? Maximum Force 0.006784 0.000450 NO RMS Force 0.001335 0.000300 NO Maximum Displacement 0.249945 0.001800 NO RMS Displacement 0.052265 0.001200 NO Predicted change in Energy=-7.607298D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.054231 -0.027601 -0.048851 2 6 0 0.002364 0.001671 1.466437 3 6 0 1.173840 0.001170 2.264444 4 6 0 1.036698 -0.030090 3.662842 5 6 0 -0.196818 -0.047901 4.286727 6 6 0 -1.347639 -0.018911 3.507840 7 6 0 -1.234035 0.006593 2.126793 8 1 0 -2.136786 0.034557 1.527696 9 1 0 -2.328230 -0.012547 3.969528 10 1 0 -0.259394 -0.072422 5.367883 11 1 0 1.944459 -0.029918 4.250254 12 6 0 2.616639 0.070776 1.800215 13 8 0 3.506840 0.063751 2.631035 14 6 0 3.017915 0.194735 0.343571 15 1 0 2.598130 -0.597543 -0.274639 16 1 0 2.687332 1.152462 -0.065949 17 1 0 4.104557 0.153842 0.299938 18 6 0 0.037642 -1.435284 -0.694546 19 6 0 -1.162918 -2.325615 -0.358665 20 1 0 -1.271559 -2.478281 0.715927 21 1 0 -2.093274 -1.886275 -0.732838 22 1 0 -1.052195 -3.307769 -0.824857 23 6 0 0.200203 -1.295421 -2.212484 24 1 0 1.086785 -0.710562 -2.470959 25 1 0 0.293868 -2.273872 -2.689755 26 1 0 -0.667725 -0.794483 -2.652472 27 1 0 0.932845 -1.931770 -0.302112 28 1 0 -1.005232 0.418743 -0.357145 29 1 0 0.717136 0.602599 -0.484442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516627 0.000000 3 C 2.619221 1.417453 0.000000 4 C 3.868695 2.427973 1.405455 0.000000 5 C 4.337969 2.827749 2.443510 1.382430 0.000000 6 C 3.784578 2.447500 2.811458 2.389397 1.389926 7 C 2.475183 1.401704 2.411812 2.741718 2.396685 8 H 2.612738 2.140279 3.391778 3.825445 3.373800 9 H 4.617214 3.420136 3.895125 3.378921 2.155176 10 H 5.420803 3.910919 3.419197 2.142150 1.083243 11 H 4.740999 3.394461 2.130320 1.081241 2.141663 12 C 3.249965 2.636403 1.517242 2.444539 3.756643 13 O 4.457731 3.693440 2.362455 2.678625 4.058431 14 C 3.105078 3.223608 2.669799 3.872121 5.093315 15 H 2.722284 3.182516 2.972204 4.273620 5.377722 16 H 2.984796 3.298724 3.007799 4.245810 5.357702 17 H 4.177331 4.267536 3.531528 4.555734 5.868306 18 C 1.551429 2.595368 3.479938 4.686098 5.176184 19 C 2.570222 3.178858 4.213676 5.126428 5.263173 20 H 2.841232 2.887266 3.811240 4.472806 4.451114 21 H 2.842569 3.576709 4.818732 5.706500 5.672053 22 H 3.515341 4.161072 5.044610 5.936843 6.122638 23 C 2.520597 3.905899 4.761512 6.067968 6.629756 24 H 2.763143 4.145640 4.789382 6.171634 6.910360 25 H 3.484433 4.747315 5.522159 6.778041 7.339415 26 H 2.782683 4.248328 5.310413 6.585784 6.995114 27 H 2.159703 2.780604 3.222040 4.398640 5.087489 28 H 1.094839 2.124771 3.434451 4.531140 4.736754 29 H 1.087152 2.162855 2.850731 4.207420 4.901277 6 7 8 9 10 6 C 0.000000 7 C 1.385946 0.000000 8 H 2.132272 1.083817 0.000000 9 H 1.083861 2.143199 2.449778 0.000000 10 H 2.155667 3.385385 4.275872 2.497813 0.000000 11 H 3.374790 3.822727 4.906428 4.281937 2.471410 12 C 4.317353 3.865031 4.761369 5.400426 4.584793 13 O 4.933720 4.767958 5.750541 5.987105 4.657616 14 C 5.395953 4.614580 5.291385 6.463110 6.004650 15 H 5.496459 4.562602 5.105623 6.528721 6.346593 16 H 5.515893 4.636620 5.202070 6.542032 6.301591 17 H 6.328264 5.644434 6.362073 7.407721 6.691735 18 C 4.645984 3.414107 3.439030 5.419882 6.220825 19 C 4.506092 3.409069 3.174459 5.043955 6.219854 20 H 3.721434 2.857718 2.778838 4.216908 5.334166 21 H 4.693226 3.535354 2.966732 5.067376 6.623592 22 H 5.447582 4.441881 4.228710 5.955911 7.031787 23 C 6.061963 4.752010 4.606442 6.801177 7.692133 24 H 6.492368 5.199985 5.189976 7.323211 7.979152 25 H 6.796291 5.543838 5.387375 7.505666 8.371260 26 H 6.246058 4.878914 4.507688 6.871650 8.063138 27 H 4.834809 3.788430 4.078882 5.706570 6.085018 28 H 3.904727 2.528274 2.231735 4.544935 5.794261 29 H 4.537388 3.313735 3.537830 5.430516 5.971513 11 12 13 14 15 11 H 0.000000 12 C 2.542569 0.000000 13 O 2.252039 1.217690 0.000000 14 C 4.057702 1.515981 2.342797 0.000000 15 H 4.606966 2.179910 3.115446 1.089086 0.000000 16 H 4.536462 2.158149 3.021690 1.092809 1.764660 17 H 4.506083 2.114623 2.408194 1.088286 1.778774 18 C 5.482887 3.891436 5.034077 3.551997 2.726579 19 C 6.013996 4.968753 6.037716 4.932005 4.139901 20 H 5.369238 4.774039 5.741311 5.067864 4.415075 21 H 6.676866 5.694706 6.817589 5.622589 4.886721 22 H 6.743960 5.636126 6.640417 5.495322 4.579623 23 C 6.812555 4.879283 6.020039 4.085766 3.161064 24 H 6.809815 4.603680 5.699700 3.531347 2.668475 25 H 7.478201 5.572474 6.640668 4.766080 3.735303 26 H 7.419952 5.600191 6.788152 4.851677 4.044587 27 H 5.036312 3.356356 4.383025 3.047367 2.134031 28 H 5.489089 4.230040 5.423471 4.089853 3.744845 29 H 4.931911 3.018378 4.216516 2.479021 2.241093 16 17 18 19 20 16 H 0.000000 17 H 1.771903 0.000000 18 C 3.756650 4.478182 0.000000 19 C 5.196838 5.858989 1.531943 0.000000 20 H 5.428299 6.000311 2.188900 1.090806 0.000000 21 H 5.703758 6.606194 2.178453 1.094800 1.767655 22 H 5.869725 6.311894 2.170467 1.092805 1.763573 23 C 4.097017 4.863805 1.533011 2.521120 3.484369 24 H 3.437540 4.187124 2.186679 3.483009 4.340836 25 H 4.934854 5.417878 2.179389 2.749342 3.753800 26 H 4.662307 5.691284 2.177531 2.801988 3.813909 27 H 3.556189 3.843435 1.096309 2.133199 2.488870 28 H 3.775999 5.158670 2.153797 2.748885 3.100833 29 H 2.087860 3.505889 2.158430 3.482077 3.858447 21 22 23 24 25 21 H 0.000000 22 H 1.764358 0.000000 23 C 2.792579 2.746553 0.000000 24 H 3.810005 3.745714 1.093113 0.000000 25 H 3.110981 2.521641 1.092669 1.766501 0.000000 26 H 2.628535 3.131230 1.094454 1.765870 1.764835 27 H 3.056958 2.471239 2.142714 2.493781 2.495228 28 H 2.576449 3.756043 2.798878 3.181207 3.791952 29 H 3.762259 4.305507 2.618363 2.409830 3.649197 26 27 28 29 26 H 0.000000 27 H 3.062587 0.000000 28 H 2.618082 3.046980 0.000000 29 H 2.927461 2.550059 1.736824 0.000000 Stoichiometry C12H16O Framework group C1[X(C12H16O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.268048 -0.179802 -0.836255 2 6 0 -0.158913 -0.547812 -0.477775 3 6 0 -1.171450 0.341129 -0.037631 4 6 0 -2.427188 -0.186278 0.309166 5 6 0 -2.713448 -1.536118 0.224911 6 6 0 -1.731797 -2.406972 -0.233202 7 6 0 -0.484985 -1.907581 -0.575133 8 1 0 0.272502 -2.593355 -0.936500 9 1 0 -1.933591 -3.467648 -0.328079 10 1 0 -3.694318 -1.902630 0.502360 11 1 0 -3.183248 0.511321 0.642047 12 6 0 -1.097130 1.851948 0.080365 13 8 0 -2.072722 2.463507 0.476580 14 6 0 0.123988 2.659175 -0.313910 15 1 0 1.027117 2.327463 0.196415 16 1 0 0.300096 2.588824 -1.390139 17 1 0 -0.076469 3.698532 -0.061084 18 6 0 2.257890 -0.100303 0.355729 19 6 0 2.486680 -1.455191 1.033066 20 1 0 1.560163 -1.880858 1.420663 21 1 0 2.921478 -2.175094 0.332154 22 1 0 3.180997 -1.351014 1.870498 23 6 0 3.586748 0.499441 -0.118154 24 1 0 3.448750 1.493160 -0.552178 25 1 0 4.294224 0.591019 0.709504 26 1 0 4.050005 -0.134369 -0.880720 27 1 0 1.831081 0.573384 1.107973 28 1 0 1.644507 -0.936891 -1.531789 29 1 0 1.307830 0.760288 -1.380816 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9805938 0.6613879 0.4308630 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 447 symmetry adapted basis functions of A symmetry. 447 basis functions, 674 primitive gaussians, 473 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 780.6944180391 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 447 RedAO= T EigKep= 1.37D-06 NBF= 447 NBsUse= 446 1.00D-06 EigRej= 6.04D-07 NBFU= 446 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146500/Gau-2732612.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999969 0.004499 -0.001095 0.006342 Ang= 0.90 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -542.303442674 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000330226 -0.000131793 0.000129270 2 6 0.000255693 -0.000255825 0.000196990 3 6 -0.000310281 0.000084299 -0.000550560 4 6 -0.000018843 0.000047484 0.000461333 5 6 0.000237332 0.000057858 -0.000217572 6 6 0.000066285 -0.000003252 -0.000151481 7 6 -0.000148721 0.000150272 -0.000157727 8 1 -0.000024298 -0.000139071 -0.000123711 9 1 0.000025285 -0.000088306 0.000052768 10 1 -0.000075968 0.000117273 0.000014119 11 1 0.000197442 -0.000010015 -0.000188406 12 6 0.000083847 0.000891112 0.000128309 13 8 -0.000240516 -0.001044818 0.000102372 14 6 0.000210341 -0.000050432 -0.000042837 15 1 0.000215495 0.000186764 0.000060731 16 1 -0.000355121 -0.000007457 0.000026487 17 1 -0.000029221 -0.000082708 0.000053100 18 6 0.000589142 0.000032740 -0.000289972 19 6 -0.000019738 0.000213090 0.000024272 20 1 0.000020474 0.000081614 0.000247811 21 1 0.000046595 0.000071139 -0.000009121 22 1 0.000018640 -0.000004242 0.000097401 23 6 -0.000138528 -0.000335829 -0.000103796 24 1 -0.000044628 0.000007975 -0.000061702 25 1 -0.000050661 0.000013335 -0.000044541 26 1 0.000007012 0.000050177 -0.000017364 27 1 -0.000252932 0.000166326 0.000108102 28 1 -0.000046088 -0.000392922 0.000037272 29 1 0.000112187 0.000375213 0.000218452 ------------------------------------------------------------------- Cartesian Forces: Max 0.001044818 RMS 0.000232694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000965438 RMS 0.000252710 Search for a local minimum. Step number 7 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 4 5 6 7 DE= -7.30D-04 DEPred=-7.61D-04 R= 9.60D-01 TightC=F SS= 1.41D+00 RLast= 2.41D-01 DXNew= 2.5227D-01 7.2161D-01 Trust test= 9.60D-01 RLast= 2.41D-01 DXMaxT set to 2.52D-01 ITU= 1 0 0 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00340 0.00343 0.00360 0.00571 Eigenvalues --- 0.01147 0.01542 0.02085 0.02136 0.02176 Eigenvalues --- 0.02220 0.02232 0.02263 0.02264 0.02509 Eigenvalues --- 0.03449 0.03630 0.04669 0.04856 0.04983 Eigenvalues --- 0.05388 0.05425 0.05519 0.05570 0.06247 Eigenvalues --- 0.06873 0.07504 0.09788 0.13712 0.14165 Eigenvalues --- 0.15947 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16008 0.16017 Eigenvalues --- 0.16083 0.16571 0.16938 0.17557 0.21216 Eigenvalues --- 0.22005 0.22385 0.24003 0.24590 0.25020 Eigenvalues --- 0.25551 0.27942 0.29242 0.29267 0.30144 Eigenvalues --- 0.31488 0.32906 0.34153 0.34201 0.34217 Eigenvalues --- 0.34446 0.34456 0.34472 0.34499 0.34547 Eigenvalues --- 0.34577 0.34662 0.35070 0.35525 0.35534 Eigenvalues --- 0.35619 0.35799 0.36638 0.38126 0.41989 Eigenvalues --- 0.44929 0.46402 0.47078 0.47993 0.61681 Eigenvalues --- 0.97005 RFO step: Lambda=-3.91524605D-04 EMin= 2.28090670D-03 Quartic linear search produced a step of 0.02529. Iteration 1 RMS(Cart)= 0.05972483 RMS(Int)= 0.00270251 Iteration 2 RMS(Cart)= 0.00462640 RMS(Int)= 0.00000978 Iteration 3 RMS(Cart)= 0.00001754 RMS(Int)= 0.00000644 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000644 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86601 -0.00033 0.00012 -0.00339 -0.00327 2.86274 R2 2.93178 -0.00024 0.00010 -0.00109 -0.00098 2.93079 R3 2.06895 -0.00013 -0.00004 0.00148 0.00144 2.07039 R4 2.05442 0.00021 0.00009 -0.00249 -0.00240 2.05202 R5 2.67860 -0.00021 0.00012 0.00154 0.00166 2.68026 R6 2.64884 -0.00013 0.00006 -0.00055 -0.00049 2.64835 R7 2.65593 0.00000 0.00003 0.00050 0.00053 2.65645 R8 2.86717 -0.00022 0.00015 -0.00350 -0.00336 2.86381 R9 2.61241 -0.00022 0.00001 -0.00043 -0.00042 2.61199 R10 2.04325 0.00006 -0.00003 0.00020 0.00018 2.04342 R11 2.62658 0.00005 -0.00005 -0.00038 -0.00043 2.62615 R12 2.04703 0.00002 -0.00000 0.00002 0.00002 2.04705 R13 2.61906 -0.00007 -0.00001 -0.00055 -0.00057 2.61849 R14 2.04820 -0.00000 0.00001 0.00008 0.00009 2.04829 R15 2.04812 0.00008 -0.00001 0.00014 0.00013 2.04824 R16 2.30110 -0.00010 0.00002 -0.00046 -0.00044 2.30066 R17 2.86479 -0.00008 -0.00000 0.00206 0.00205 2.86684 R18 2.05807 -0.00025 -0.00015 -0.00224 -0.00239 2.05568 R19 2.06511 0.00009 0.00008 0.00119 0.00126 2.06637 R20 2.05656 -0.00003 0.00001 0.00071 0.00072 2.05728 R21 2.89495 -0.00018 -0.00004 -0.00073 -0.00077 2.89418 R22 2.89697 0.00018 0.00005 0.00141 0.00145 2.89842 R23 2.07172 -0.00024 -0.00013 0.00122 0.00109 2.07282 R24 2.06132 0.00023 -0.00000 0.00066 0.00066 2.06198 R25 2.06887 -0.00001 -0.00001 -0.00005 -0.00006 2.06881 R26 2.06510 -0.00004 0.00000 -0.00008 -0.00008 2.06502 R27 2.06568 -0.00002 0.00000 -0.00028 -0.00028 2.06541 R28 2.06485 0.00000 0.00000 0.00013 0.00013 2.06498 R29 2.06822 0.00002 -0.00001 0.00020 0.00019 2.06841 A1 2.01654 -0.00097 0.00012 -0.01177 -0.01165 2.00489 A2 1.88166 0.00024 0.00013 0.00030 0.00044 1.88211 A3 1.94191 0.00017 -0.00025 0.00470 0.00444 1.94635 A4 1.87984 0.00002 -0.00006 0.00571 0.00564 1.88549 A5 1.89357 0.00063 -0.00004 0.00018 0.00013 1.89369 A6 1.84125 -0.00004 0.00010 0.00215 0.00225 1.84349 A7 2.20598 0.00050 0.00016 0.00211 0.00226 2.20824 A8 2.02400 -0.00061 -0.00008 -0.00311 -0.00320 2.02080 A9 2.05304 0.00011 -0.00003 0.00098 0.00093 2.05398 A10 2.07091 0.00007 -0.00010 0.00001 -0.00011 2.07080 A11 2.23146 0.00080 0.00020 0.00012 0.00032 2.23178 A12 1.98040 -0.00087 -0.00012 0.00008 -0.00005 1.98035 A13 2.13694 -0.00012 0.00009 -0.00108 -0.00100 2.13594 A14 2.04724 -0.00021 -0.00007 0.00205 0.00198 2.04922 A15 2.09895 0.00033 -0.00002 -0.00091 -0.00094 2.09802 A16 2.07787 0.00004 0.00001 0.00061 0.00062 2.07848 A17 2.09701 0.00006 0.00000 0.00174 0.00175 2.09876 A18 2.10824 -0.00010 -0.00001 -0.00232 -0.00233 2.10591 A19 2.08394 0.00006 -0.00005 0.00134 0.00129 2.08522 A20 2.10657 -0.00009 0.00002 -0.00224 -0.00222 2.10434 A21 2.09268 0.00003 0.00003 0.00088 0.00091 2.09359 A22 2.14323 -0.00015 0.00008 -0.00154 -0.00147 2.14176 A23 2.06506 -0.00001 -0.00003 0.00021 0.00018 2.06524 A24 2.07489 0.00017 -0.00006 0.00132 0.00127 2.07616 A25 2.07849 -0.00052 0.00001 0.00231 0.00231 2.08080 A26 2.15251 0.00033 0.00021 -0.00066 -0.00047 2.15204 A27 2.05167 0.00019 -0.00014 -0.00169 -0.00184 2.04983 A28 1.96483 0.00019 0.00018 0.00292 0.00310 1.96792 A29 1.93014 -0.00025 -0.00022 -0.00457 -0.00479 1.92535 A30 1.87523 -0.00004 0.00003 0.00030 0.00033 1.87555 A31 1.88413 -0.00005 -0.00008 0.00341 0.00333 1.88746 A32 1.91216 -0.00008 -0.00005 -0.00301 -0.00306 1.90910 A33 1.89648 0.00024 0.00014 0.00085 0.00098 1.89746 A34 1.97107 -0.00083 0.00005 -0.00167 -0.00163 1.96944 A35 1.91304 0.00071 0.00009 0.00649 0.00658 1.91962 A36 1.88629 -0.00002 -0.00008 -0.00760 -0.00770 1.87859 A37 1.93181 0.00005 -0.00002 -0.00125 -0.00126 1.93054 A38 1.87365 0.00017 -0.00005 -0.00025 -0.00032 1.87333 A39 1.88511 -0.00008 0.00000 0.00421 0.00423 1.88935 A40 1.95561 -0.00015 0.00002 -0.00039 -0.00037 1.95523 A41 1.93672 -0.00010 -0.00005 -0.00146 -0.00151 1.93521 A42 1.92772 0.00009 0.00001 0.00060 0.00061 1.92833 A43 1.88412 0.00008 0.00002 0.00080 0.00082 1.88494 A44 1.88028 0.00003 -0.00001 -0.00071 -0.00072 1.87956 A45 1.87650 0.00006 0.00001 0.00125 0.00126 1.87776 A46 1.94868 0.00009 0.00001 0.00023 0.00024 1.94892 A47 1.93895 0.00005 0.00003 0.00107 0.00111 1.94005 A48 1.93449 -0.00002 -0.00000 -0.00049 -0.00050 1.93399 A49 1.88210 -0.00004 -0.00001 -0.00002 -0.00004 1.88207 A50 1.87889 -0.00006 -0.00001 -0.00043 -0.00044 1.87845 A51 1.87784 -0.00003 -0.00001 -0.00042 -0.00043 1.87741 D1 1.47323 0.00000 -0.00013 -0.02746 -0.02760 1.44563 D2 -1.64820 0.00020 -0.00140 -0.02618 -0.02759 -1.67579 D3 -2.70679 -0.00042 -0.00003 -0.02759 -0.02761 -2.73440 D4 0.45496 -0.00023 -0.00129 -0.02631 -0.02760 0.42736 D5 -0.69578 -0.00024 0.00004 -0.02230 -0.02225 -0.71802 D6 2.46598 -0.00004 -0.00123 -0.02102 -0.02224 2.44374 D7 1.14055 -0.00032 0.00042 -0.00810 -0.00769 1.13286 D8 -2.98000 -0.00032 0.00050 -0.00606 -0.00556 -2.98556 D9 -0.92949 -0.00002 0.00051 -0.00177 -0.00128 -0.93077 D10 -0.96360 -0.00002 0.00022 -0.00506 -0.00482 -0.96843 D11 1.19904 -0.00001 0.00030 -0.00301 -0.00269 1.19634 D12 -3.03364 0.00028 0.00031 0.00128 0.00158 -3.03206 D13 -2.94866 -0.00030 0.00015 -0.01054 -0.01038 -2.95904 D14 -0.78602 -0.00029 0.00023 -0.00849 -0.00825 -0.79427 D15 1.26449 0.00001 0.00024 -0.00420 -0.00398 1.26052 D16 -3.09220 0.00019 -0.00156 -0.01051 -0.01207 -3.10426 D17 0.08265 0.00009 -0.00063 -0.01883 -0.01947 0.06319 D18 0.02893 -0.00002 -0.00027 -0.01185 -0.01212 0.01681 D19 -3.07940 -0.00011 0.00066 -0.02017 -0.01952 -3.09892 D20 3.09768 -0.00010 0.00103 0.00616 0.00719 3.10487 D21 -0.04718 -0.00003 0.00087 0.00260 0.00346 -0.04372 D22 -0.02560 0.00007 -0.00013 0.00731 0.00718 -0.01842 D23 3.11273 0.00014 -0.00029 0.00374 0.00345 3.11618 D24 -0.01062 -0.00008 0.00044 0.00739 0.00782 -0.00280 D25 3.14150 -0.00002 0.00035 0.00100 0.00134 -3.14034 D26 3.10234 0.00003 -0.00036 0.01455 0.01420 3.11654 D27 -0.02872 0.00009 -0.00045 0.00817 0.00772 -0.02100 D28 3.13761 0.00074 0.00008 0.14104 0.14112 -3.00446 D29 0.03167 0.00045 -0.00137 0.14255 0.14118 0.17285 D30 0.02783 0.00063 0.00096 0.13308 0.13404 0.16187 D31 -3.07811 0.00034 -0.00048 0.13459 0.13410 -2.94401 D32 -0.01286 0.00012 -0.00020 0.00239 0.00218 -0.01067 D33 3.14106 0.00008 -0.00008 -0.00101 -0.00110 3.13996 D34 3.11790 0.00006 -0.00011 0.00898 0.00886 3.12676 D35 -0.01136 0.00002 0.00001 0.00558 0.00557 -0.00579 D36 0.01696 -0.00007 -0.00020 -0.00725 -0.00746 0.00951 D37 -3.12082 -0.00011 0.00014 -0.00304 -0.00291 -3.12372 D38 -3.13704 -0.00003 -0.00032 -0.00380 -0.00413 -3.14117 D39 0.00837 -0.00007 0.00002 0.00041 0.00042 0.00879 D40 0.00246 -0.00002 0.00037 0.00238 0.00275 0.00521 D41 -3.13585 -0.00010 0.00054 0.00596 0.00650 -3.12935 D42 3.14027 0.00002 0.00003 -0.00180 -0.00178 3.13849 D43 0.00196 -0.00005 0.00020 0.00178 0.00197 0.00393 D44 -0.96836 0.00007 -0.00092 -0.05355 -0.05447 -1.02283 D45 1.14085 -0.00004 -0.00106 -0.05042 -0.05148 1.08937 D46 -3.07511 0.00008 -0.00099 -0.05179 -0.05278 -3.12789 D47 2.20838 -0.00020 -0.00235 -0.05214 -0.05449 2.15389 D48 -1.96560 -0.00031 -0.00248 -0.04901 -0.05149 -2.01710 D49 0.10163 -0.00019 -0.00242 -0.05038 -0.05280 0.04883 D50 -1.03581 0.00031 0.00008 0.01321 0.01329 -1.02252 D51 1.07169 0.00024 0.00008 0.01295 0.01303 1.08472 D52 -3.13220 0.00031 0.00007 0.01396 0.01404 -3.11816 D53 3.09510 -0.00005 -0.00007 0.00688 0.00682 3.10192 D54 -1.08059 -0.00013 -0.00006 0.00662 0.00656 -1.07403 D55 0.99871 -0.00006 -0.00007 0.00763 0.00757 1.00628 D56 1.04157 -0.00009 -0.00003 0.00266 0.00262 1.04419 D57 -3.13412 -0.00017 -0.00003 0.00239 0.00236 -3.13176 D58 -1.05482 -0.00010 -0.00003 0.00341 0.00337 -1.05145 D59 1.01380 0.00027 0.00004 0.00277 0.00281 1.01661 D60 3.11554 0.00032 0.00005 0.00363 0.00369 3.11923 D61 -1.08081 0.00030 0.00005 0.00349 0.00355 -1.07726 D62 -3.08394 -0.00025 0.00015 0.00438 0.00454 -3.07940 D63 -0.98220 -0.00020 0.00016 0.00525 0.00542 -0.97678 D64 1.10464 -0.00021 0.00017 0.00511 0.00528 1.10991 D65 -1.03744 -0.00006 0.00008 0.00587 0.00595 -1.03149 D66 1.06429 -0.00001 0.00010 0.00674 0.00683 1.07112 D67 -3.13205 -0.00003 0.00010 0.00659 0.00668 -3.12537 Item Value Threshold Converged? Maximum Force 0.000965 0.000450 NO RMS Force 0.000253 0.000300 YES Maximum Displacement 0.453899 0.001800 NO RMS Displacement 0.059943 0.001200 NO Predicted change in Energy=-2.138715D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.062301 -0.026302 -0.057743 2 6 0 -0.001346 -0.001575 1.455724 3 6 0 1.170886 -0.025784 2.253816 4 6 0 1.033557 -0.042673 3.652723 5 6 0 -0.200341 -0.033255 4.275540 6 6 0 -1.350237 0.006830 3.496185 7 6 0 -1.237622 0.024983 2.115242 8 1 0 -2.139593 0.067866 1.515729 9 1 0 -2.329735 0.031704 3.959676 10 1 0 -0.266044 -0.048415 5.356691 11 1 0 1.940201 -0.059823 4.241777 12 6 0 2.613248 -0.005521 1.789256 13 8 0 3.502284 -0.176442 2.603263 14 6 0 3.022164 0.263556 0.353332 15 1 0 2.590252 -0.447587 -0.347440 16 1 0 2.713209 1.268437 0.052575 17 1 0 4.108131 0.203182 0.306149 18 6 0 0.041293 -1.437895 -0.691769 19 6 0 -1.145671 -2.337970 -0.335982 20 1 0 -1.250035 -2.470530 0.742050 21 1 0 -2.081951 -1.917935 -0.717379 22 1 0 -1.022070 -3.327941 -0.781857 23 6 0 0.191929 -1.319314 -2.213520 24 1 0 1.071669 -0.731376 -2.487308 25 1 0 0.289350 -2.303572 -2.678086 26 1 0 -0.683149 -0.831222 -2.654036 27 1 0 0.944695 -1.915670 -0.293325 28 1 0 -1.018700 0.412888 -0.362305 29 1 0 0.703141 0.605993 -0.497561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514896 0.000000 3 C 2.619934 1.418332 0.000000 4 C 3.868945 2.428893 1.405733 0.000000 5 C 4.335486 2.827006 2.442885 1.382206 0.000000 6 C 3.780248 2.446029 2.810801 2.389441 1.389698 7 C 2.471006 1.401445 2.413025 2.743480 2.397129 8 H 2.607647 2.140215 3.393054 3.827250 3.374533 9 H 4.613489 3.419397 3.894562 3.378089 2.153673 10 H 5.418311 3.910218 3.419519 2.143012 1.083252 11 H 4.743102 3.396335 2.131899 1.081334 2.140974 12 C 3.251215 2.635784 1.515465 2.443217 3.754818 13 O 4.450815 3.690914 2.362250 2.685866 4.065274 14 C 3.125208 3.229114 2.668855 3.864494 5.084914 15 H 2.701378 3.188528 2.993167 4.311445 5.415813 16 H 3.064632 3.309163 2.983157 4.183456 5.293071 17 H 4.192562 4.272148 3.531747 4.551155 5.863011 18 C 1.550908 2.583904 3.456373 4.669673 5.167742 19 C 2.568057 3.158865 4.173690 5.091875 5.241325 20 H 2.832778 2.857323 3.758068 4.425076 4.419017 21 H 2.844712 3.567034 4.794704 5.685138 5.658773 22 H 3.513733 4.136830 4.992856 5.889320 6.091589 23 C 2.526635 3.903478 4.752753 6.062257 6.626893 24 H 2.772328 4.151081 4.794367 6.178652 6.916754 25 H 3.489386 4.740473 5.503552 6.763479 7.331238 26 H 2.788205 4.247740 5.307842 6.583624 6.992058 27 H 2.153892 2.760059 3.179742 4.368903 5.072388 28 H 1.095603 2.124151 3.439594 4.532080 4.730577 29 H 1.085882 2.163507 2.861469 4.213645 4.899736 6 7 8 9 10 6 C 0.000000 7 C 1.385646 0.000000 8 H 2.132842 1.083885 0.000000 9 H 1.083910 2.143524 2.451599 0.000000 10 H 2.154068 3.384722 4.275125 2.493369 0.000000 11 H 3.374512 3.824645 4.908397 4.280224 2.471979 12 C 4.315433 3.864763 4.761270 5.398628 4.584621 13 O 4.937394 4.769219 5.750929 5.991296 4.668839 14 C 5.390855 4.615953 5.294638 6.457732 5.995268 15 H 5.523350 4.576106 5.109650 6.556466 6.391782 16 H 5.473727 4.627076 5.208826 6.498171 6.224443 17 H 6.325240 5.646383 6.365174 7.404308 6.686156 18 C 4.643548 3.413934 3.449149 5.423784 6.213612 19 C 4.497269 3.405950 3.194489 5.046784 6.198574 20 H 3.705753 2.848402 2.798811 4.216639 5.303752 21 H 4.689802 3.537169 2.988896 5.073197 6.609610 22 H 5.434154 4.436412 4.249620 5.956454 7.000617 23 C 6.061159 4.752781 4.611676 6.803850 7.689799 24 H 6.497134 5.204648 5.193774 7.329082 7.986503 25 H 6.793218 5.543447 5.395513 7.508196 8.363721 26 H 6.242800 4.877144 4.507386 6.870012 8.059684 27 H 4.829399 3.785477 4.089000 5.709831 6.072496 28 H 3.893936 2.517267 2.214148 4.532508 5.786726 29 H 4.530493 3.306187 3.524777 5.421726 5.969911 11 12 13 14 15 11 H 0.000000 12 C 2.543777 0.000000 13 O 2.266811 1.217459 0.000000 14 C 4.049102 1.517067 2.342285 0.000000 15 H 4.651220 2.182068 3.100317 1.087821 0.000000 16 H 4.462200 2.156159 3.035839 1.093477 1.766315 17 H 4.500918 2.116091 2.405805 1.088667 1.776129 18 C 5.463041 3.849953 4.942364 3.587864 2.756169 19 C 5.972306 4.907792 5.908878 4.961243 4.186979 20 H 5.313869 4.700836 5.595667 5.087044 4.475164 21 H 6.650077 5.655567 6.726302 5.653081 4.912053 22 H 6.685249 5.555595 6.469989 5.526603 4.640477 23 C 6.805412 4.859121 5.955334 4.135751 3.161347 24 H 6.818058 4.603513 5.668311 3.586580 2.639255 25 H 7.459506 5.535222 6.537604 4.821609 3.764404 26 H 7.418171 5.593823 6.751724 4.896136 4.022775 27 H 5.000235 3.281750 4.237499 3.079460 2.205914 28 H 5.493280 4.242090 5.438860 4.106461 3.710145 29 H 4.943173 3.041709 4.250002 2.493822 2.166508 16 17 18 19 20 16 H 0.000000 17 H 1.773380 0.000000 18 C 3.875231 4.497572 0.000000 19 C 5.296045 5.871304 1.531535 0.000000 20 H 5.492044 6.004056 2.188538 1.091153 0.000000 21 H 5.808559 6.622980 2.176984 1.094767 1.768439 22 H 5.981243 6.322305 2.170513 1.092761 1.763354 23 C 4.264797 4.899323 1.533779 2.520314 3.484243 24 H 3.625591 4.230473 2.187420 3.482232 4.340935 25 H 5.107920 5.456424 2.180913 2.746984 3.754319 26 H 4.823853 5.726172 2.177925 2.803140 3.813409 27 H 3.658664 3.854378 1.096888 2.133022 2.489319 28 H 3.851134 5.174476 2.158131 2.753912 3.096322 29 H 2.186745 3.521670 2.157137 3.480105 3.849224 21 22 23 24 25 21 H 0.000000 22 H 1.765113 0.000000 23 C 2.786990 2.749188 0.000000 24 H 3.806034 3.746259 1.092966 0.000000 25 H 3.100993 2.522863 1.092738 1.766414 0.000000 26 H 2.624545 3.139033 1.094554 1.765546 1.764695 27 H 3.056209 2.470088 2.146962 2.496445 2.503404 28 H 2.586372 3.764285 2.809474 3.192902 3.801709 29 H 3.765007 4.304999 2.629194 2.425585 3.659437 26 27 28 29 26 H 0.000000 27 H 3.065756 0.000000 28 H 2.629152 3.046615 0.000000 29 H 2.939009 2.541426 1.737907 0.000000 Stoichiometry C12H16O Framework group C1[X(C12H16O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.270103 -0.215384 -0.846592 2 6 0 -0.161581 -0.553835 -0.485148 3 6 0 -1.158455 0.354279 -0.045562 4 6 0 -2.427514 -0.148664 0.290030 5 6 0 -2.737573 -1.492872 0.203648 6 6 0 -1.767652 -2.382655 -0.242223 7 6 0 -0.510229 -1.907956 -0.579214 8 1 0 0.236293 -2.607643 -0.936916 9 1 0 -1.989929 -3.439467 -0.334967 10 1 0 -3.726725 -1.843133 0.472591 11 1 0 -3.172671 0.561345 0.621560 12 6 0 -1.050608 1.859746 0.090709 13 8 0 -1.957676 2.475037 0.620664 14 6 0 0.120760 2.662634 -0.442921 15 1 0 1.072972 2.349063 -0.020641 16 1 0 0.182550 2.566978 -1.530453 17 1 0 -0.058561 3.707116 -0.193731 18 6 0 2.241558 -0.118154 0.358455 19 6 0 2.429890 -1.456043 1.079692 20 1 0 1.485749 -1.856565 1.452244 21 1 0 2.872905 -2.200921 0.410806 22 1 0 3.101041 -1.338773 1.934052 23 6 0 3.593155 0.442172 -0.101652 24 1 0 3.485592 1.426940 -0.563428 25 1 0 4.285899 0.540011 0.737758 26 1 0 4.058291 -0.220353 -0.838373 27 1 0 1.806427 0.583829 1.080288 28 1 0 1.640462 -0.997511 -1.518497 29 1 0 1.329990 0.709177 -1.412931 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9738936 0.6647234 0.4352186 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 447 symmetry adapted basis functions of A symmetry. 447 basis functions, 674 primitive gaussians, 473 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 781.1272817830 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 447 RedAO= T EigKep= 1.40D-06 NBF= 447 NBsUse= 446 1.00D-06 EigRej= 6.12D-07 NBFU= 446 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146500/Gau-2732612.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999969 0.002414 -0.000209 0.007426 Ang= 0.90 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -542.303786431 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000845792 -0.001673074 -0.000351409 2 6 0.000367739 0.001587255 0.001136379 3 6 -0.001239307 0.000905000 -0.000485993 4 6 0.000210391 -0.000512276 0.000149993 5 6 -0.000142727 -0.000036309 -0.000038119 6 6 -0.000308353 0.000229434 0.000306950 7 6 0.000207668 0.000291673 0.000217809 8 1 0.000008501 -0.000334517 -0.000011020 9 1 -0.000031231 -0.000111216 -0.000072655 10 1 0.000151756 0.000225556 0.000024464 11 1 0.000267819 -0.000073489 -0.000340541 12 6 0.001057879 -0.001305174 -0.001239218 13 8 -0.000593827 -0.000671890 0.000906248 14 6 0.000216016 0.001841798 0.000774953 15 1 -0.000204090 -0.000401817 -0.000224152 16 1 -0.000819604 -0.000354848 -0.000596325 17 1 -0.000298516 -0.000105716 0.000167957 18 6 0.000913033 -0.000371878 -0.000541062 19 6 -0.000100240 0.000052747 0.000291697 20 1 -0.000046825 0.000101395 -0.000027724 21 1 -0.000066903 -0.000043771 0.000055789 22 1 -0.000044162 0.000044435 -0.000024659 23 6 -0.000093973 -0.000025179 0.000442521 24 1 0.000073009 0.000104391 -0.000129528 25 1 0.000004953 0.000044282 0.000122929 26 1 0.000032750 0.000020588 0.000043106 27 1 -0.000201888 0.000040727 -0.000602742 28 1 0.000534517 -0.000704345 -0.000003715 29 1 0.000991404 0.001236219 0.000048068 ------------------------------------------------------------------- Cartesian Forces: Max 0.001841798 RMS 0.000569846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001994661 RMS 0.000462221 Search for a local minimum. Step number 8 out of a maximum of 157 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 6 7 8 DE= -3.44D-04 DEPred=-2.14D-04 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 3.16D-01 DXNew= 4.2426D-01 9.4940D-01 Trust test= 1.61D+00 RLast= 3.16D-01 DXMaxT set to 4.24D-01 ITU= 1 1 0 0 0 -1 0 0 Eigenvalues --- 0.00025 0.00283 0.00342 0.00346 0.00756 Eigenvalues --- 0.01217 0.01546 0.02092 0.02138 0.02180 Eigenvalues --- 0.02231 0.02235 0.02261 0.02420 0.02560 Eigenvalues --- 0.03504 0.03675 0.04765 0.04912 0.05146 Eigenvalues --- 0.05394 0.05419 0.05519 0.05573 0.06456 Eigenvalues --- 0.06843 0.07715 0.09701 0.13797 0.14113 Eigenvalues --- 0.15990 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16018 0.16036 Eigenvalues --- 0.16168 0.16837 0.17324 0.17590 0.21481 Eigenvalues --- 0.22084 0.23108 0.24555 0.24991 0.25596 Eigenvalues --- 0.26592 0.28393 0.29242 0.29860 0.30186 Eigenvalues --- 0.32091 0.32952 0.34187 0.34201 0.34222 Eigenvalues --- 0.34455 0.34458 0.34509 0.34554 0.34598 Eigenvalues --- 0.34636 0.34732 0.35089 0.35522 0.35537 Eigenvalues --- 0.35619 0.35864 0.37260 0.38148 0.42146 Eigenvalues --- 0.44964 0.46408 0.47101 0.48074 0.88614 Eigenvalues --- 0.97772 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 RFO step: Lambda=-1.01947146D-03. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 Iteration 1 RMS(Cart)= 0.13821894 RMS(Int)= 0.05945393 Iteration 2 RMS(Cart)= 0.09439461 RMS(Int)= 0.02273808 Iteration 3 RMS(Cart)= 0.06906762 RMS(Int)= 0.00295039 Iteration 4 RMS(Cart)= 0.00423976 RMS(Int)= 0.00008086 Iteration 5 RMS(Cart)= 0.00001241 RMS(Int)= 0.00008048 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86274 0.00065 -0.00654 -0.00201 -0.00855 2.85419 R2 2.93079 0.00021 -0.00197 -0.00167 -0.00364 2.92716 R3 2.07039 -0.00075 0.00289 0.00014 0.00303 2.07342 R4 2.05202 0.00140 -0.00480 0.00141 -0.00339 2.04863 R5 2.68026 -0.00199 0.00332 -0.00656 -0.00327 2.67699 R6 2.64835 0.00015 -0.00098 -0.00022 -0.00123 2.64711 R7 2.65645 -0.00040 0.00105 0.00007 0.00113 2.65758 R8 2.86381 -0.00056 -0.00672 -0.00627 -0.01298 2.85083 R9 2.61199 0.00016 -0.00084 -0.00129 -0.00210 2.60989 R10 2.04342 0.00004 0.00035 0.00069 0.00104 2.04447 R11 2.62615 0.00034 -0.00086 0.00147 0.00064 2.62678 R12 2.04705 0.00001 0.00003 0.00014 0.00018 2.04722 R13 2.61849 0.00042 -0.00114 -0.00012 -0.00127 2.61722 R14 2.04829 -0.00001 0.00018 0.00009 0.00027 2.04856 R15 2.04824 -0.00001 0.00025 0.00022 0.00048 2.04872 R16 2.30066 0.00027 -0.00087 -0.00047 -0.00134 2.29932 R17 2.86684 -0.00024 0.00411 0.00143 0.00554 2.87238 R18 2.05568 0.00049 -0.00478 -0.00345 -0.00823 2.04745 R19 2.06637 0.00007 0.00253 0.00296 0.00548 2.07185 R20 2.05728 -0.00030 0.00144 0.00040 0.00184 2.05912 R21 2.89418 0.00018 -0.00154 -0.00013 -0.00167 2.89251 R22 2.89842 -0.00046 0.00290 0.00049 0.00339 2.90182 R23 2.07282 -0.00040 0.00219 0.00024 0.00243 2.07524 R24 2.06198 -0.00004 0.00131 0.00059 0.00190 2.06388 R25 2.06881 0.00002 -0.00012 -0.00013 -0.00026 2.06855 R26 2.06502 -0.00003 -0.00016 -0.00035 -0.00052 2.06450 R27 2.06541 0.00015 -0.00056 0.00041 -0.00014 2.06526 R28 2.06498 -0.00009 0.00026 -0.00026 0.00000 2.06498 R29 2.06841 -0.00003 0.00038 0.00006 0.00044 2.06885 A1 2.00489 0.00097 -0.02329 -0.01062 -0.03392 1.97098 A2 1.88211 -0.00010 0.00088 0.00102 0.00202 1.88412 A3 1.94635 -0.00075 0.00887 0.00225 0.01098 1.95732 A4 1.88549 -0.00048 0.01129 0.00578 0.01701 1.90250 A5 1.89369 0.00012 0.00025 0.00300 0.00318 1.89687 A6 1.84349 0.00019 0.00449 -0.00054 0.00382 1.84731 A7 2.20824 -0.00187 0.00453 -0.00580 -0.00119 2.20705 A8 2.02080 0.00185 -0.00639 0.00388 -0.00244 2.01836 A9 2.05398 0.00001 0.00187 0.00166 0.00327 2.05725 A10 2.07080 0.00079 -0.00021 0.00507 0.00454 2.07535 A11 2.23178 -0.00112 0.00064 0.00032 0.00092 2.23271 A12 1.98035 0.00033 -0.00010 -0.00508 -0.00522 1.97513 A13 2.13594 -0.00029 -0.00201 -0.00533 -0.00751 2.12843 A14 2.04922 -0.00030 0.00397 -0.00386 0.00011 2.04933 A15 2.09802 0.00059 -0.00188 0.00920 0.00733 2.10534 A16 2.07848 -0.00015 0.00123 0.00116 0.00227 2.08075 A17 2.09876 -0.00007 0.00349 0.00223 0.00574 2.10450 A18 2.10591 0.00023 -0.00466 -0.00333 -0.00798 2.09793 A19 2.08522 -0.00023 0.00257 0.00238 0.00480 2.09002 A20 2.10434 0.00019 -0.00445 -0.00331 -0.00771 2.09663 A21 2.09359 0.00003 0.00183 0.00091 0.00278 2.09637 A22 2.14176 -0.00013 -0.00294 -0.00446 -0.00762 2.13415 A23 2.06524 0.00005 0.00036 0.00101 0.00145 2.06669 A24 2.07616 0.00008 0.00254 0.00344 0.00606 2.08222 A25 2.08080 -0.00062 0.00461 -0.00505 -0.00044 2.08035 A26 2.15204 -0.00138 -0.00093 -0.00279 -0.00373 2.14831 A27 2.04983 0.00199 -0.00368 0.00757 0.00388 2.05371 A28 1.96792 -0.00040 0.00620 0.00180 0.00802 1.97595 A29 1.92535 0.00051 -0.00958 -0.00576 -0.01531 1.91004 A30 1.87555 -0.00013 0.00065 0.00171 0.00238 1.87793 A31 1.88746 -0.00041 0.00667 -0.00051 0.00619 1.89365 A32 1.90910 0.00009 -0.00612 -0.00780 -0.01391 1.89518 A33 1.89746 0.00037 0.00196 0.01095 0.01293 1.91039 A34 1.96944 -0.00048 -0.00326 -0.00456 -0.00793 1.96150 A35 1.91962 -0.00002 0.01317 0.00977 0.02299 1.94261 A36 1.87859 0.00032 -0.01539 -0.00758 -0.02318 1.85541 A37 1.93054 0.00037 -0.00253 -0.00185 -0.00434 1.92620 A38 1.87333 0.00005 -0.00065 -0.00040 -0.00126 1.87207 A39 1.88935 -0.00023 0.00846 0.00454 0.01316 1.90251 A40 1.95523 -0.00005 -0.00075 -0.00109 -0.00184 1.95339 A41 1.93521 0.00011 -0.00301 -0.00213 -0.00514 1.93007 A42 1.92833 0.00002 0.00122 0.00098 0.00220 1.93053 A43 1.88494 -0.00008 0.00165 0.00053 0.00216 1.88711 A44 1.87956 0.00005 -0.00144 -0.00007 -0.00151 1.87805 A45 1.87776 -0.00006 0.00253 0.00195 0.00448 1.88225 A46 1.94892 0.00017 0.00048 0.00333 0.00381 1.95273 A47 1.94005 -0.00014 0.00221 0.00098 0.00319 1.94324 A48 1.93399 -0.00005 -0.00100 -0.00188 -0.00288 1.93111 A49 1.88207 0.00000 -0.00007 -0.00033 -0.00041 1.88165 A50 1.87845 -0.00006 -0.00088 -0.00222 -0.00310 1.87534 A51 1.87741 0.00008 -0.00086 -0.00006 -0.00091 1.87650 D1 1.44563 -0.00037 -0.05520 -0.09720 -0.15248 1.29315 D2 -1.67579 -0.00005 -0.05518 -0.08140 -0.13667 -1.81245 D3 -2.73440 -0.00043 -0.05522 -0.09593 -0.15111 -2.88552 D4 0.42736 -0.00011 -0.05520 -0.08014 -0.13530 0.29206 D5 -0.71802 -0.00068 -0.04450 -0.09475 -0.13920 -0.85723 D6 2.44374 -0.00035 -0.04447 -0.07896 -0.12339 2.32035 D7 1.13286 -0.00004 -0.01537 -0.02775 -0.04313 1.08973 D8 -2.98556 0.00008 -0.01112 -0.02610 -0.03722 -3.02278 D9 -0.93077 -0.00003 -0.00256 -0.01967 -0.02252 -0.95329 D10 -0.96843 -0.00020 -0.00965 -0.02637 -0.03584 -1.00427 D11 1.19634 -0.00008 -0.00539 -0.02472 -0.02993 1.16641 D12 -3.03206 -0.00019 0.00316 -0.01829 -0.01523 -3.04729 D13 -2.95904 -0.00022 -0.02076 -0.03022 -0.05087 -3.00991 D14 -0.79427 -0.00011 -0.01650 -0.02857 -0.04497 -0.83924 D15 1.26052 -0.00022 -0.00795 -0.02214 -0.03026 1.23025 D16 -3.10426 0.00033 -0.02414 -0.00548 -0.02965 -3.13391 D17 0.06319 0.00008 -0.03893 -0.02111 -0.06014 0.00305 D18 0.01681 0.00001 -0.02424 -0.02152 -0.04583 -0.02902 D19 -3.09892 -0.00023 -0.03904 -0.03715 -0.07632 3.10794 D20 3.10487 -0.00015 0.01438 0.00790 0.02218 3.12705 D21 -0.04372 -0.00005 0.00692 0.00483 0.01168 -0.03204 D22 -0.01842 0.00017 0.01436 0.02233 0.03661 0.01820 D23 3.11618 0.00027 0.00690 0.01925 0.02612 -3.14089 D24 -0.00280 -0.00021 0.01565 0.00352 0.01908 0.01628 D25 -3.14034 -0.00008 0.00269 -0.00091 0.00173 -3.13861 D26 3.11654 -0.00003 0.02839 0.01703 0.04531 -3.12134 D27 -0.02100 0.00010 0.01543 0.01259 0.02796 0.00696 D28 -3.00446 0.00034 0.28223 0.25820 0.54040 -2.46406 D29 0.17285 0.00055 0.28236 0.26688 0.54920 0.72205 D30 0.16187 0.00010 0.26808 0.24313 0.51125 0.67312 D31 -2.94401 0.00032 0.26821 0.25181 0.52005 -2.42396 D32 -0.01067 0.00023 0.00437 0.01507 0.01940 0.00872 D33 3.13996 0.00019 -0.00220 0.00807 0.00579 -3.13744 D34 3.12676 0.00009 0.01771 0.01959 0.03728 -3.11915 D35 -0.00579 0.00006 0.01115 0.01259 0.02366 0.01787 D36 0.00951 -0.00004 -0.01491 -0.01480 -0.02970 -0.02019 D37 -3.12372 -0.00019 -0.00581 -0.01313 -0.01897 3.14050 D38 -3.14117 -0.00001 -0.00826 -0.00775 -0.01607 3.12595 D39 0.00879 -0.00015 0.00084 -0.00607 -0.00534 0.00345 D40 0.00521 -0.00016 0.00550 -0.00404 0.00142 0.00664 D41 -3.12935 -0.00026 0.01300 -0.00094 0.01203 -3.11732 D42 3.13849 -0.00002 -0.00356 -0.00573 -0.00935 3.12914 D43 0.00393 -0.00012 0.00394 -0.00262 0.00125 0.00518 D44 -1.02283 -0.00038 -0.10894 -0.19954 -0.30847 -1.33130 D45 1.08937 -0.00082 -0.10295 -0.20306 -0.30602 0.78335 D46 -3.12789 -0.00016 -0.10556 -0.19208 -0.29764 2.85766 D47 2.15389 -0.00012 -0.10898 -0.19076 -0.29972 1.85417 D48 -2.01710 -0.00056 -0.10299 -0.19428 -0.29727 -2.31437 D49 0.04883 0.00010 -0.10559 -0.18330 -0.28889 -0.24006 D50 -1.02252 -0.00005 0.02658 0.01671 0.04330 -0.97923 D51 1.08472 -0.00010 0.02606 0.01515 0.04124 1.12596 D52 -3.11816 -0.00009 0.02807 0.01686 0.04494 -3.07322 D53 3.10192 0.00005 0.01364 0.00866 0.02233 3.12424 D54 -1.07403 0.00000 0.01313 0.00710 0.02026 -1.05376 D55 1.00628 0.00001 0.01513 0.00880 0.02397 1.03024 D56 1.04419 0.00010 0.00524 0.00446 0.00965 1.05383 D57 -3.13176 0.00005 0.00473 0.00290 0.00759 -3.12417 D58 -1.05145 0.00006 0.00674 0.00460 0.01129 -1.04016 D59 1.01661 0.00019 0.00562 -0.00166 0.00403 1.02064 D60 3.11923 0.00021 0.00738 0.00088 0.00833 3.12756 D61 -1.07726 0.00019 0.00709 0.00021 0.00737 -1.06989 D62 -3.07940 -0.00018 0.00908 -0.00180 0.00731 -3.07209 D63 -0.97678 -0.00016 0.01084 0.00073 0.01162 -0.96517 D64 1.10991 -0.00018 0.01055 0.00006 0.01065 1.12057 D65 -1.03149 -0.00005 0.01189 -0.00064 0.01114 -1.02036 D66 1.07112 -0.00003 0.01365 0.00190 0.01544 1.08656 D67 -3.12537 -0.00005 0.01337 0.00123 0.01448 -3.11089 Item Value Threshold Converged? Maximum Force 0.001995 0.000450 NO RMS Force 0.000462 0.000300 NO Maximum Displacement 1.627954 0.001800 NO RMS Displacement 0.236889 0.001200 NO Predicted change in Energy=-1.282346D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.141060 -0.015325 -0.106583 2 6 0 -0.050229 0.005350 1.400914 3 6 0 1.129883 -0.117752 2.174830 4 6 0 1.029558 -0.086236 3.577224 5 6 0 -0.185946 0.042003 4.220290 6 6 0 -1.348017 0.132683 3.462949 7 6 0 -1.270112 0.117644 2.080248 8 1 0 -2.178860 0.211639 1.496559 9 1 0 -2.310084 0.232699 3.952433 10 1 0 -0.237099 0.067658 5.302122 11 1 0 1.946083 -0.179441 4.144471 12 6 0 2.546102 -0.291371 1.684895 13 8 0 3.295027 -1.037918 2.286772 14 6 0 3.112076 0.468620 0.496414 15 1 0 2.772362 0.083690 -0.457691 16 1 0 2.824595 1.524218 0.567915 17 1 0 4.197656 0.384444 0.538236 18 6 0 0.049560 -1.432013 -0.703248 19 6 0 -1.038243 -2.407676 -0.247555 20 1 0 -1.097616 -2.472702 0.841049 21 1 0 -2.017549 -2.095386 -0.623921 22 1 0 -0.838041 -3.411976 -0.628117 23 6 0 0.118616 -1.386899 -2.236606 24 1 0 0.934129 -0.750412 -2.589074 25 1 0 0.267251 -2.384323 -2.657475 26 1 0 -0.812175 -0.988776 -2.653361 27 1 0 1.005953 -1.804834 -0.312996 28 1 0 -1.131390 0.361849 -0.390917 29 1 0 0.574786 0.655177 -0.568361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510372 0.000000 3 C 2.613548 1.416603 0.000000 4 C 3.865981 2.431184 1.406331 0.000000 5 C 4.327485 2.822878 2.437382 1.381096 0.000000 6 C 3.770969 2.439766 2.803918 2.390365 1.390035 7 C 2.464684 1.400792 2.413365 2.751542 2.400191 8 H 2.602730 2.140741 3.393572 3.835602 3.379230 9 H 4.608881 3.415974 3.887938 3.375753 2.149436 10 H 5.410193 3.906178 3.418036 2.145547 1.083345 11 H 4.738624 3.398017 2.132949 1.081885 2.144839 12 C 3.241363 2.628617 1.508595 2.433700 3.742119 13 O 4.310515 3.614401 2.355226 2.775486 4.125760 14 C 3.343756 3.321583 2.662706 3.759805 4.992614 15 H 2.936173 3.380470 3.109419 4.398498 5.535055 16 H 3.408849 3.356407 2.854872 3.856380 4.959855 17 H 4.404551 4.351145 3.513101 4.415183 5.735047 18 C 1.548984 2.550190 3.343309 4.592816 5.144843 19 C 2.558936 3.084852 3.976489 4.928876 5.166137 20 H 2.802090 2.747946 3.505212 4.207939 4.309774 21 H 2.848772 3.519005 4.652996 5.565174 5.602640 22 H 3.506425 4.051632 4.751962 5.677443 5.988509 23 C 2.546693 3.898514 4.700443 6.026787 6.620122 24 H 2.803418 4.178534 4.809716 6.202699 6.946217 25 H 3.505128 4.720365 5.406723 6.688333 7.307263 26 H 2.807860 4.243346 5.276523 6.559478 6.978663 27 H 2.135554 2.707356 3.008469 4.252994 5.038067 28 H 1.097205 2.122889 3.453467 4.540553 4.717986 29 H 1.084088 2.165863 2.903558 4.235845 4.887317 6 7 8 9 10 6 C 0.000000 7 C 1.384976 0.000000 8 H 2.136171 1.084136 0.000000 9 H 1.084053 2.144727 2.459467 0.000000 10 H 2.149633 3.383797 4.274749 2.479147 0.000000 11 H 3.378312 3.833170 4.917270 4.280386 2.483445 12 C 4.301798 3.858379 4.755393 5.385065 4.578148 13 O 4.930676 4.713647 5.670033 5.983826 4.773945 14 C 5.367086 4.672824 5.390764 6.434248 5.871334 15 H 5.687825 4.773247 5.324478 6.730725 6.498659 16 H 5.265765 4.586091 5.255455 6.283941 5.823079 17 H 6.274697 5.687308 6.450443 7.350541 6.516289 18 C 4.664622 3.448307 3.536467 5.478554 6.196423 19 C 4.507463 3.442335 3.347200 5.121431 6.129276 20 H 3.704740 2.876676 2.967233 4.297672 5.205295 21 H 4.702667 3.573331 3.137645 5.142817 6.554903 22 H 5.437049 4.469915 4.409379 6.035892 6.901935 23 C 6.078246 4.777807 4.665858 6.842944 7.686006 24 H 6.528019 5.235912 5.225767 7.367682 8.019476 25 H 6.812048 5.573988 5.475260 7.561900 8.343966 26 H 6.241317 4.882717 4.531076 6.882749 8.045897 27 H 4.853134 3.821520 4.181350 5.774212 6.048219 28 H 3.866747 2.487074 2.163867 4.502298 5.770355 29 H 4.496847 3.272265 3.470329 5.379455 5.955409 11 12 13 14 15 11 H 0.000000 12 C 2.534179 0.000000 13 O 2.451057 1.216748 0.000000 14 C 3.884307 1.520000 2.347021 0.000000 15 H 4.683148 2.186902 3.010525 1.083464 0.000000 16 H 4.057831 2.149783 3.120948 1.096378 1.769101 17 H 4.288646 2.121129 2.428010 1.089642 1.764592 18 C 5.354075 3.638271 4.430416 3.798763 3.125909 19 C 5.758570 4.589187 5.203487 5.104088 4.557606 20 H 5.043387 4.329776 4.841904 5.147005 4.816492 21 H 6.489899 5.423284 6.149295 5.843144 5.264908 22 H 6.401423 5.151759 5.587036 5.650400 5.028293 23 C 6.746535 4.740363 5.538259 4.457931 3.517035 24 H 6.833059 4.590860 5.424977 3.968594 2.935579 25 H 7.344825 5.331959 5.951958 5.116574 4.147977 26 H 7.380618 5.530358 6.424673 5.238781 4.338209 27 H 4.836813 2.941802 3.547790 3.203044 2.589915 28 H 5.507593 4.273130 5.359341 4.336561 3.914220 29 H 4.978737 3.139937 4.291627 2.757968 2.273365 16 17 18 19 20 16 H 0.000000 17 H 1.784730 0.000000 18 C 4.249233 4.695477 0.000000 19 C 5.571921 5.985653 1.530650 0.000000 20 H 5.606578 6.024524 2.187213 1.092159 0.000000 21 H 6.161848 6.791829 2.172394 1.094631 1.770531 22 H 6.261901 6.413379 2.171113 1.092486 1.762969 23 C 4.864387 5.241752 1.535574 2.517267 3.482836 24 H 4.326013 4.660320 2.191662 3.481305 4.342812 25 H 5.676253 5.772930 2.184785 2.740908 3.756373 26 H 5.469721 6.096755 2.177609 2.802193 3.807152 27 H 3.894362 3.962891 1.098171 2.132238 2.490556 28 H 4.233236 5.409489 2.170284 2.774796 3.090883 29 H 2.666082 3.797768 2.156483 3.476471 3.816673 21 22 23 24 25 21 H 0.000000 22 H 1.767672 0.000000 23 C 2.768737 2.757420 0.000000 24 H 3.792516 3.750981 1.092890 0.000000 25 H 3.072318 2.529038 1.092739 1.766088 0.000000 26 H 2.606940 3.158192 1.094786 1.763668 1.764292 27 H 3.053303 2.466276 2.159238 2.509481 2.525484 28 H 2.622512 3.792633 2.833231 3.214870 3.825564 29 H 3.780064 4.305971 2.676043 2.487588 3.701018 26 27 28 29 26 H 0.000000 27 H 3.073897 0.000000 28 H 2.654192 3.044474 0.000000 29 H 2.995575 2.510532 1.740278 0.000000 Stoichiometry C12H16O Framework group C1[X(C12H16O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.246566 -0.420255 -0.905756 2 6 0 -0.202488 -0.595626 -0.517540 3 6 0 -1.080729 0.418577 -0.062733 4 6 0 -2.404196 0.074745 0.265874 5 6 0 -2.865727 -1.223853 0.176093 6 6 0 -1.996891 -2.225422 -0.241253 7 6 0 -0.693301 -1.905984 -0.582969 8 1 0 -0.028418 -2.689191 -0.929190 9 1 0 -2.343285 -3.249917 -0.316038 10 1 0 -3.891022 -1.463233 0.431249 11 1 0 -3.054885 0.868543 0.607875 12 6 0 -0.782141 1.884250 0.133493 13 8 0 -1.258018 2.463811 1.091682 14 6 0 0.047149 2.700379 -0.844573 15 1 0 1.110740 2.509433 -0.765780 16 1 0 -0.271619 2.475780 -1.869262 17 1 0 -0.133406 3.753494 -0.630873 18 6 0 2.178744 -0.222191 0.315378 19 6 0 2.183528 -1.435880 1.248023 20 1 0 1.178356 -1.690570 1.590914 21 1 0 2.601593 -2.310408 0.739458 22 1 0 2.794277 -1.239052 2.132201 23 6 0 3.609757 0.119143 -0.124714 24 1 0 3.642941 1.024616 -0.735800 25 1 0 4.264619 0.272898 0.736444 26 1 0 4.034829 -0.694896 -0.720710 27 1 0 1.767868 0.623352 0.883020 28 1 0 1.560927 -1.317522 -1.453431 29 1 0 1.389009 0.408891 -1.589477 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9512339 0.6760924 0.4578375 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 447 symmetry adapted basis functions of A symmetry. 447 basis functions, 674 primitive gaussians, 473 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 782.7836900908 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 447 RedAO= T EigKep= 1.55D-06 NBF= 447 NBsUse= 446 1.00D-06 EigRej= 6.33D-07 NBFU= 446 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146500/Gau-2732612.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.998981 0.012479 -0.009823 0.042243 Ang= 5.17 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -542.303506365 A.U. after 16 cycles NFock= 16 Conv=0.36D-08 -V/T= 2.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000892550 -0.007243060 -0.001438838 2 6 -0.000293673 0.005536603 0.002610655 3 6 -0.003726715 0.003800425 0.001909089 4 6 0.002367484 -0.003016330 -0.003440464 5 6 -0.002650433 0.000120935 0.001221908 6 6 -0.000774489 0.001267781 0.002243232 7 6 0.002070337 0.001090089 0.001711748 8 1 0.000087613 -0.000742539 0.000371649 9 1 -0.000111082 -0.000225710 -0.000404179 10 1 0.000841026 0.000069341 0.000002570 11 1 -0.000280971 -0.000250487 0.000863742 12 6 0.004354721 -0.007480356 -0.008692879 13 8 -0.002480879 0.000590804 0.003866507 14 6 -0.002283713 0.009223463 0.008035240 15 1 -0.003655663 -0.002427949 -0.003303748 16 1 0.000217041 -0.001307777 -0.003222895 17 1 -0.000852361 -0.000342585 -0.000136805 18 6 0.001934699 -0.001404471 -0.001104263 19 6 -0.000302007 -0.000129675 0.001078874 20 1 -0.000286967 0.000006185 -0.000825202 21 1 -0.000444803 -0.000438383 0.000282896 22 1 -0.000274058 0.000087624 -0.000420261 23 6 0.000302441 0.001584713 0.001715028 24 1 0.000403215 0.000217245 0.000128613 25 1 0.000143186 0.000055650 0.000567935 26 1 -0.000038744 -0.000165512 0.000118764 27 1 -0.000200591 -0.000778986 -0.002893786 28 1 0.002066548 -0.001102346 -0.000272208 29 1 0.004761389 0.003405307 -0.000572922 ------------------------------------------------------------------- Cartesian Forces: Max 0.009223463 RMS 0.002654661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013107182 RMS 0.002866693 Search for a local minimum. Step number 9 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 6 7 9 8 DE= 2.80D-04 DEPred=-1.28D-03 R=-2.18D-01 Trust test=-2.18D-01 RLast= 1.35D+00 DXMaxT set to 2.12D-01 ITU= -1 1 1 0 0 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00204 0.00282 0.00342 0.00348 0.00783 Eigenvalues --- 0.01188 0.01561 0.02079 0.02144 0.02181 Eigenvalues --- 0.02231 0.02235 0.02258 0.02387 0.02699 Eigenvalues --- 0.03437 0.03730 0.04698 0.05032 0.05299 Eigenvalues --- 0.05383 0.05424 0.05525 0.05581 0.06418 Eigenvalues --- 0.06833 0.07711 0.09407 0.13643 0.14085 Eigenvalues --- 0.15990 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16008 0.16021 0.16037 Eigenvalues --- 0.16181 0.16901 0.17408 0.17763 0.21427 Eigenvalues --- 0.22081 0.23171 0.24571 0.24993 0.25691 Eigenvalues --- 0.26988 0.28626 0.29241 0.30114 0.30352 Eigenvalues --- 0.32528 0.33106 0.34202 0.34202 0.34228 Eigenvalues --- 0.34456 0.34458 0.34521 0.34560 0.34625 Eigenvalues --- 0.34794 0.34971 0.35172 0.35510 0.35539 Eigenvalues --- 0.35619 0.35873 0.37625 0.38344 0.42302 Eigenvalues --- 0.44962 0.46415 0.47120 0.48159 0.88046 Eigenvalues --- 0.97462 RFO step: Lambda=-6.80226363D-04 EMin= 2.03567523D-03 Quartic linear search produced a step of -0.48489. Iteration 1 RMS(Cart)= 0.08980863 RMS(Int)= 0.00464473 Iteration 2 RMS(Cart)= 0.00813698 RMS(Int)= 0.00004219 Iteration 3 RMS(Cart)= 0.00006610 RMS(Int)= 0.00002641 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002641 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85419 0.00328 0.00415 0.00096 0.00511 2.85930 R2 2.92716 0.00156 0.00176 0.00031 0.00208 2.92923 R3 2.07342 -0.00217 -0.00147 -0.00083 -0.00230 2.07112 R4 2.04863 0.00549 0.00164 0.00386 0.00551 2.05414 R5 2.67699 -0.00914 0.00158 -0.00660 -0.00502 2.67197 R6 2.64711 0.00065 0.00060 -0.00012 0.00048 2.64760 R7 2.65758 -0.00197 -0.00055 -0.00088 -0.00144 2.65614 R8 2.85083 -0.00309 0.00630 -0.00386 0.00243 2.85326 R9 2.60989 0.00246 0.00102 0.00077 0.00178 2.61168 R10 2.04447 0.00024 -0.00051 0.00072 0.00022 2.04469 R11 2.62678 0.00084 -0.00031 0.00059 0.00029 2.62707 R12 2.04722 -0.00004 -0.00008 0.00003 -0.00006 2.04717 R13 2.61722 0.00245 0.00061 0.00095 0.00158 2.61880 R14 2.04856 -0.00010 -0.00013 -0.00012 -0.00025 2.04832 R15 2.04872 -0.00034 -0.00023 0.00001 -0.00022 2.04850 R16 2.29932 0.00002 0.00065 -0.00064 0.00001 2.29933 R17 2.87238 -0.00095 -0.00269 -0.00081 -0.00350 2.86889 R18 2.04745 0.00492 0.00399 0.00206 0.00605 2.05350 R19 2.07185 -0.00153 -0.00266 -0.00097 -0.00363 2.06823 R20 2.05912 -0.00083 -0.00089 -0.00003 -0.00093 2.05820 R21 2.89251 0.00127 0.00081 0.00057 0.00138 2.89389 R22 2.90182 -0.00244 -0.00165 -0.00115 -0.00279 2.89902 R23 2.07524 -0.00094 -0.00118 -0.00145 -0.00262 2.07262 R24 2.06388 -0.00081 -0.00092 0.00001 -0.00091 2.06297 R25 2.06855 0.00018 0.00012 0.00007 0.00020 2.06875 R26 2.06450 0.00002 0.00025 -0.00012 0.00013 2.06463 R27 2.06526 0.00039 0.00007 0.00016 0.00023 2.06549 R28 2.06498 -0.00025 -0.00000 -0.00012 -0.00012 2.06485 R29 2.06885 -0.00007 -0.00021 0.00009 -0.00012 2.06873 A1 1.97098 0.00752 0.01645 0.00330 0.01975 1.99073 A2 1.88412 -0.00101 -0.00098 0.00192 0.00092 1.88505 A3 1.95732 -0.00405 -0.00532 -0.00578 -0.01109 1.94624 A4 1.90250 -0.00243 -0.00825 -0.00280 -0.01104 1.89145 A5 1.89687 -0.00176 -0.00154 0.00194 0.00045 1.89732 A6 1.84731 0.00134 -0.00185 0.00129 -0.00054 1.84677 A7 2.20705 -0.01274 0.00058 -0.01008 -0.00951 2.19754 A8 2.01836 0.01311 0.00119 0.01062 0.01180 2.03016 A9 2.05725 -0.00037 -0.00159 -0.00045 -0.00202 2.05523 A10 2.07535 0.00432 -0.00220 0.00523 0.00304 2.07839 A11 2.23271 -0.01275 -0.00045 -0.00760 -0.00804 2.22467 A12 1.97513 0.00844 0.00253 0.00239 0.00494 1.98006 A13 2.12843 -0.00186 0.00364 -0.00390 -0.00025 2.12818 A14 2.04933 0.00181 -0.00005 0.00233 0.00228 2.05161 A15 2.10534 0.00005 -0.00355 0.00160 -0.00195 2.10339 A16 2.08075 -0.00085 -0.00110 0.00012 -0.00095 2.07980 A17 2.10450 -0.00043 -0.00278 0.00015 -0.00264 2.10186 A18 2.09793 0.00127 0.00387 -0.00027 0.00360 2.10153 A19 2.09002 -0.00085 -0.00233 0.00092 -0.00138 2.08864 A20 2.09663 0.00085 0.00374 -0.00095 0.00276 2.09939 A21 2.09637 0.00001 -0.00135 0.00012 -0.00125 2.09512 A22 2.13415 -0.00037 0.00369 -0.00174 0.00197 2.13612 A23 2.06669 0.00041 -0.00070 0.00054 -0.00018 2.06651 A24 2.08222 -0.00004 -0.00294 0.00129 -0.00168 2.08054 A25 2.08035 0.00079 0.00022 -0.00339 -0.00322 2.07713 A26 2.14831 -0.01122 0.00181 -0.00797 -0.00620 2.14211 A27 2.05371 0.01040 -0.00188 0.01186 0.00994 2.06365 A28 1.97595 -0.00437 -0.00389 -0.00876 -0.01264 1.96330 A29 1.91004 0.00451 0.00743 0.00684 0.01425 1.92429 A30 1.87793 0.00028 -0.00115 0.00209 0.00090 1.87884 A31 1.89365 -0.00134 -0.00300 -0.00255 -0.00552 1.88813 A32 1.89518 0.00129 0.00675 -0.00148 0.00526 1.90044 A33 1.91039 -0.00029 -0.00627 0.00422 -0.00210 1.90829 A34 1.96150 0.00054 0.00385 -0.00323 0.00064 1.96214 A35 1.94261 -0.00253 -0.01115 0.00087 -0.01029 1.93232 A36 1.85541 0.00166 0.01124 0.00333 0.01463 1.87004 A37 1.92620 0.00158 0.00211 0.00028 0.00236 1.92856 A38 1.87207 -0.00034 0.00061 -0.00002 0.00065 1.87271 A39 1.90251 -0.00088 -0.00638 -0.00113 -0.00753 1.89497 A40 1.95339 0.00030 0.00089 -0.00039 0.00051 1.95390 A41 1.93007 0.00082 0.00249 0.00001 0.00251 1.93258 A42 1.93053 -0.00019 -0.00107 0.00035 -0.00072 1.92981 A43 1.88711 -0.00057 -0.00105 -0.00042 -0.00147 1.88564 A44 1.87805 0.00006 0.00073 0.00031 0.00104 1.87909 A45 1.88225 -0.00046 -0.00217 0.00015 -0.00203 1.88022 A46 1.95273 -0.00024 -0.00185 0.00015 -0.00169 1.95104 A47 1.94324 -0.00069 -0.00155 -0.00037 -0.00191 1.94133 A48 1.93111 0.00008 0.00140 -0.00014 0.00126 1.93237 A49 1.88165 0.00035 0.00020 0.00017 0.00037 1.88203 A50 1.87534 0.00024 0.00150 0.00008 0.00159 1.87693 A51 1.87650 0.00031 0.00044 0.00012 0.00056 1.87706 D1 1.29315 -0.00044 0.07393 -0.02861 0.04530 1.33845 D2 -1.81245 -0.00034 0.06627 -0.03165 0.03461 -1.77784 D3 -2.88552 0.00054 0.07327 -0.02874 0.04453 -2.84099 D4 0.29206 0.00063 0.06561 -0.03178 0.03384 0.32590 D5 -0.85723 -0.00073 0.06750 -0.02925 0.03826 -0.81897 D6 2.32035 -0.00063 0.05983 -0.03228 0.02757 2.34792 D7 1.08973 0.00118 0.02091 -0.01193 0.00896 1.09869 D8 -3.02278 0.00173 0.01805 -0.01333 0.00471 -3.01807 D9 -0.95329 0.00029 0.01092 -0.01220 -0.00124 -0.95453 D10 -1.00427 -0.00070 0.01738 -0.01454 0.00280 -1.00147 D11 1.16641 -0.00015 0.01451 -0.01594 -0.00145 1.16496 D12 -3.04729 -0.00159 0.00738 -0.01482 -0.00741 -3.05469 D13 -3.00991 -0.00005 0.02467 -0.01562 0.00903 -3.00088 D14 -0.83924 0.00050 0.02180 -0.01702 0.00479 -0.83445 D15 1.23025 -0.00094 0.01467 -0.01589 -0.00117 1.22908 D16 -3.13391 0.00056 0.01438 0.00463 0.01910 -3.11482 D17 0.00305 0.00048 0.02916 0.00770 0.03691 0.03996 D18 -0.02902 0.00070 0.02222 0.00792 0.03017 0.00115 D19 3.10794 0.00062 0.03701 0.01099 0.04799 -3.12726 D20 3.12705 -0.00050 -0.01076 -0.00027 -0.01092 3.11612 D21 -0.03204 -0.00011 -0.00567 0.00579 0.00020 -0.03184 D22 0.01820 -0.00011 -0.01775 -0.00279 -0.02051 -0.00231 D23 -3.14089 0.00028 -0.01266 0.00327 -0.00939 3.13291 D24 0.01628 -0.00083 -0.00925 -0.00883 -0.01804 -0.00176 D25 -3.13861 -0.00042 -0.00084 -0.00547 -0.00629 3.13829 D26 -3.12134 -0.00071 -0.02197 -0.01144 -0.03342 3.12843 D27 0.00696 -0.00030 -0.01356 -0.00808 -0.02167 -0.01472 D28 -2.46406 -0.00155 -0.26204 0.07747 -0.18455 -2.64861 D29 0.72205 -0.00091 -0.26630 0.06378 -0.20244 0.51961 D30 0.67312 -0.00164 -0.24790 0.08041 -0.16758 0.50554 D31 -2.42396 -0.00099 -0.25217 0.06671 -0.18546 -2.60942 D32 0.00872 0.00031 -0.00941 0.00410 -0.00534 0.00338 D33 -3.13744 0.00038 -0.00281 0.00428 0.00146 -3.13598 D34 -3.11915 -0.00012 -0.01807 0.00063 -0.01746 -3.13662 D35 0.01787 -0.00006 -0.01147 0.00081 -0.01066 0.00721 D36 -0.02019 0.00040 0.01440 0.00141 0.01579 -0.00441 D37 3.14050 -0.00022 0.00920 -0.00416 0.00505 -3.13764 D38 3.12595 0.00034 0.00779 0.00123 0.00900 3.13495 D39 0.00345 -0.00028 0.00259 -0.00434 -0.00173 0.00172 D40 0.00664 -0.00047 -0.00069 -0.00200 -0.00265 0.00398 D41 -3.11732 -0.00088 -0.00583 -0.00810 -0.01388 -3.13119 D42 3.12914 0.00016 0.00454 0.00355 0.00810 3.13723 D43 0.00518 -0.00025 -0.00061 -0.00255 -0.00313 0.00206 D44 -1.33130 -0.00029 0.14957 -0.04877 0.10085 -1.23045 D45 0.78335 -0.00172 0.14839 -0.05302 0.09537 0.87871 D46 2.85766 0.00060 0.14432 -0.04296 0.10140 2.95906 D47 1.85417 0.00056 0.14533 -0.06191 0.08341 1.93758 D48 -2.31437 -0.00087 0.14414 -0.06616 0.07793 -2.23644 D49 -0.24006 0.00145 0.14008 -0.05610 0.08397 -0.15610 D50 -0.97923 -0.00132 -0.02099 0.00374 -0.01726 -0.99648 D51 1.12596 -0.00128 -0.01999 0.00295 -0.01704 1.10891 D52 -3.07322 -0.00146 -0.02179 0.00337 -0.01842 -3.09165 D53 3.12424 0.00040 -0.01083 0.00478 -0.00605 3.11819 D54 -1.05376 0.00043 -0.00983 0.00400 -0.00584 -1.05960 D55 1.03024 0.00026 -0.01162 0.00441 -0.00722 1.02303 D56 1.05383 0.00078 -0.00468 0.00599 0.00132 1.05516 D57 -3.12417 0.00082 -0.00368 0.00520 0.00153 -3.12264 D58 -1.04016 0.00064 -0.00547 0.00562 0.00015 -1.04001 D59 1.02064 0.00007 -0.00195 0.00311 0.00114 1.02178 D60 3.12756 -0.00012 -0.00404 0.00318 -0.00088 3.12668 D61 -1.06989 -0.00013 -0.00357 0.00299 -0.00060 -1.07048 D62 -3.07209 0.00009 -0.00355 -0.00025 -0.00380 -3.07589 D63 -0.96517 -0.00011 -0.00563 -0.00018 -0.00582 -0.97099 D64 1.12057 -0.00011 -0.00517 -0.00036 -0.00554 1.11503 D65 -1.02036 0.00007 -0.00540 -0.00078 -0.00615 -1.02651 D66 1.08656 -0.00013 -0.00749 -0.00071 -0.00817 1.07839 D67 -3.11089 -0.00013 -0.00702 -0.00089 -0.00789 -3.11878 Item Value Threshold Converged? Maximum Force 0.013107 0.000450 NO RMS Force 0.002867 0.000300 NO Maximum Displacement 0.478510 0.001800 NO RMS Displacement 0.089575 0.001200 NO Predicted change in Energy=-1.027998D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.094544 -0.026100 -0.081532 2 6 0 -0.032411 0.001197 1.430019 3 6 0 1.140061 -0.100141 2.213783 4 6 0 1.028214 -0.090736 3.614864 5 6 0 -0.194559 0.016761 4.249928 6 6 0 -1.349938 0.114648 3.483027 7 6 0 -1.258060 0.108295 2.100281 8 1 0 -2.162911 0.194822 1.509638 9 1 0 -2.318168 0.203421 3.962128 10 1 0 -0.251969 0.026741 5.331674 11 1 0 1.940829 -0.172792 4.190300 12 6 0 2.564787 -0.207163 1.725476 13 8 0 3.383428 -0.784701 2.415962 14 6 0 3.032827 0.406634 0.418201 15 1 0 2.635645 -0.111978 -0.450207 16 1 0 2.724724 1.455229 0.360239 17 1 0 4.120215 0.348527 0.396745 18 6 0 0.064718 -1.440625 -0.695137 19 6 0 -1.065626 -2.387404 -0.281533 20 1 0 -1.143785 -2.480180 0.803385 21 1 0 -2.028355 -2.030729 -0.661506 22 1 0 -0.897123 -3.387246 -0.688479 23 6 0 0.166234 -1.360695 -2.223782 24 1 0 1.008914 -0.741878 -2.542573 25 1 0 0.293900 -2.352476 -2.664246 26 1 0 -0.743026 -0.924814 -2.650011 27 1 0 1.000135 -1.859161 -0.304298 28 1 0 -1.067032 0.375868 -0.387932 29 1 0 0.650094 0.631315 -0.522998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513074 0.000000 3 C 2.607337 1.413947 0.000000 4 C 3.863691 2.430417 1.405570 0.000000 5 C 4.332827 2.824610 2.437368 1.382040 0.000000 6 C 3.781786 2.442046 2.803071 2.390642 1.390187 7 C 2.476315 1.401048 2.409837 2.749659 2.400083 8 H 2.618925 2.140761 3.390051 3.833640 3.378654 9 H 4.620430 3.417185 3.886928 3.377187 2.151136 10 H 5.415753 3.907911 3.416883 2.144785 1.083315 11 H 4.734217 3.397514 2.133805 1.082001 2.144614 12 C 3.220265 2.622241 1.509881 2.438114 3.746597 13 O 4.348476 3.641109 2.354187 2.732396 4.099728 14 C 3.196473 3.253281 2.657724 3.805851 5.024953 15 H 2.756307 3.265974 3.055120 4.371395 5.487978 16 H 3.215241 3.295517 2.892397 3.982554 5.071596 17 H 4.258320 4.293320 3.519126 4.484386 5.794339 18 C 1.550082 2.569937 3.378621 4.618077 5.161867 19 C 2.561006 3.114861 4.040202 4.984051 5.203163 20 H 2.811848 2.790171 3.587446 4.281523 4.360551 21 H 2.845089 3.533694 4.693967 5.602993 5.628251 22 H 3.508535 4.088680 4.835112 5.752622 6.038934 23 C 2.537397 3.904418 4.714799 6.037019 6.628460 24 H 2.790463 4.173489 4.801245 6.191801 6.939882 25 H 3.497617 4.733843 5.439134 6.714307 7.325140 26 H 2.797374 4.243715 5.280398 6.563661 6.985452 27 H 2.146639 2.744985 3.074812 4.299762 5.068269 28 H 1.095989 2.125033 3.444817 4.542043 4.732855 29 H 1.087002 2.162670 2.874903 4.217373 4.885892 6 7 8 9 10 6 C 0.000000 7 C 1.385810 0.000000 8 H 2.135794 1.084020 0.000000 9 H 1.083922 2.144610 2.457414 0.000000 10 H 2.151921 3.385377 4.276437 2.485167 0.000000 11 H 3.378166 3.831460 4.915462 4.281666 2.480103 12 C 4.303210 3.854108 4.749663 5.386506 4.581865 13 O 4.934796 4.737141 5.704626 5.989592 4.730320 14 C 5.356029 4.618453 5.313359 6.421360 5.922535 15 H 5.604156 4.659876 5.192423 6.641419 6.464342 16 H 5.305830 4.550225 5.176748 6.322293 5.967952 17 H 6.285094 5.646732 6.382776 7.361100 6.600990 18 C 4.677305 3.458794 3.535258 5.483717 6.210950 19 C 4.529129 3.455225 3.328696 5.127367 6.164271 20 H 3.735788 2.897447 2.948397 4.307963 5.252180 21 H 4.715935 3.577184 3.112081 5.143288 6.580801 22 H 5.465323 4.486230 4.389208 6.044866 6.950811 23 C 6.086304 4.783730 4.667224 6.847204 7.693166 24 H 6.527303 5.236226 5.230516 7.367103 8.011515 25 H 6.824798 5.582534 5.472290 7.567321 8.360227 26 H 6.250039 4.888543 4.535674 6.890165 8.053192 27 H 4.874689 3.840876 4.184981 5.785133 6.073596 28 H 3.890064 2.509839 2.198750 4.529691 5.787929 29 H 4.507251 3.285756 3.497876 5.395371 5.954529 11 12 13 14 15 11 H 0.000000 12 C 2.542806 0.000000 13 O 2.367234 1.216756 0.000000 14 C 3.969499 1.518149 2.352286 0.000000 15 H 4.692630 2.178917 3.037542 1.086667 0.000000 16 H 4.234892 2.157081 3.110815 1.094458 1.766606 17 H 4.405968 2.119829 2.429876 1.089151 1.770125 18 C 5.384671 3.692037 4.595977 3.668999 2.904300 19 C 5.825853 4.686302 5.444191 5.009350 4.348036 20 H 5.129335 4.446388 5.096147 5.091772 4.632922 21 H 6.538071 5.488172 6.349078 5.720320 5.047687 22 H 6.495319 5.284404 5.893548 5.573398 4.823339 23 C 6.760233 4.762387 5.675326 4.280289 3.286769 24 H 6.820844 4.574156 5.497929 3.765831 2.724155 25 H 7.378902 5.387853 6.149115 4.961440 3.924993 26 H 7.386371 5.531866 6.535392 5.044179 4.112816 27 H 4.891846 3.049134 3.772846 3.128525 2.397672 28 H 5.505312 4.242232 5.386589 4.178473 3.735196 29 H 4.952551 3.069972 4.256020 2.571722 2.121366 16 17 18 19 20 16 H 0.000000 17 H 1.781436 0.000000 18 C 4.071293 4.565121 0.000000 19 C 5.435481 5.902400 1.531383 0.000000 20 H 5.536171 5.989711 2.187858 1.091679 0.000000 21 H 5.982276 6.677250 2.174927 1.094736 1.769287 22 H 6.137357 6.348810 2.171293 1.092557 1.763311 23 C 4.599181 5.042080 1.534097 2.518719 3.483266 24 H 4.024625 4.416873 2.189241 3.481921 4.341802 25 H 5.436454 5.595156 2.182061 2.743511 3.756023 26 H 5.172186 5.878370 2.177165 2.802308 3.808637 27 H 3.794865 3.885904 1.096782 2.132352 2.491790 28 H 4.012754 5.246332 2.162147 2.765320 3.095503 29 H 2.400632 3.601060 2.159915 3.480613 3.828668 21 22 23 24 25 21 H 0.000000 22 H 1.766509 0.000000 23 C 2.775946 2.755866 0.000000 24 H 3.797967 3.750815 1.093010 0.000000 25 H 3.083400 2.528426 1.092674 1.766374 0.000000 26 H 2.613287 3.151972 1.094723 1.764739 1.764551 27 H 3.054306 2.466217 2.151343 2.501654 2.512266 28 H 2.605896 3.778919 2.811929 3.193961 3.804945 29 H 3.778856 4.309303 2.663624 2.468420 3.689827 26 27 28 29 26 H 0.000000 27 H 3.068222 0.000000 28 H 2.629402 3.045575 0.000000 29 H 2.981024 2.524446 1.741269 0.000000 Stoichiometry C12H16O Framework group C1[X(C12H16O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.247047 -0.364496 -0.873164 2 6 0 -0.204132 -0.581629 -0.503941 3 6 0 -1.102642 0.412377 -0.052410 4 6 0 -2.416965 0.043885 0.282842 5 6 0 -2.858321 -1.261921 0.182286 6 6 0 -1.977525 -2.242610 -0.259380 7 6 0 -0.678321 -1.896810 -0.595476 8 1 0 -0.000683 -2.665865 -0.948267 9 1 0 -2.305467 -3.271873 -0.348590 10 1 0 -3.878345 -1.517857 0.442318 11 1 0 -3.082617 0.823739 0.628475 12 6 0 -0.832136 1.888729 0.111762 13 8 0 -1.455968 2.513422 0.949072 14 6 0 0.166200 2.641156 -0.749606 15 1 0 1.194657 2.369544 -0.527462 16 1 0 -0.019242 2.438777 -1.809083 17 1 0 0.032963 3.704812 -0.556908 18 6 0 2.193472 -0.214206 0.345215 19 6 0 2.237837 -1.477452 1.209723 20 1 0 1.246309 -1.762966 1.566257 21 1 0 2.650323 -2.319430 0.644591 22 1 0 2.872686 -1.321429 2.085112 23 6 0 3.605848 0.175366 -0.109626 24 1 0 3.606622 1.111717 -0.673466 25 1 0 4.276645 0.298304 0.744104 26 1 0 4.032088 -0.599002 -0.755454 27 1 0 1.791956 0.593796 0.968794 28 1 0 1.578797 -1.225846 -1.464105 29 1 0 1.368871 0.501875 -1.518248 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9637887 0.6718779 0.4515147 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 447 symmetry adapted basis functions of A symmetry. 447 basis functions, 674 primitive gaussians, 473 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 782.9193295328 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 447 RedAO= T EigKep= 1.59D-06 NBF= 447 NBsUse= 446 1.00D-06 EigRej= 6.35D-07 NBFU= 446 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/146500/Gau-2732612.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999219 0.009759 -0.005294 0.037912 Ang= 4.53 deg. B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999975 -0.002193 0.004977 -0.004415 Ang= -0.80 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -542.304837757 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000883802 -0.003928724 -0.001132680 2 6 -0.000928380 0.004515006 0.001066545 3 6 -0.000671261 0.003025166 0.001374387 4 6 0.000936495 -0.001369313 -0.001493143 5 6 -0.001330206 -0.000059355 0.000564998 6 6 -0.000415748 0.000461241 0.001137671 7 6 0.001042254 -0.000110682 0.000422139 8 1 -0.000050346 -0.000481219 0.000170026 9 1 -0.000099799 0.000048976 -0.000285762 10 1 0.000479117 0.000131361 0.000005242 11 1 -0.000222173 -0.000152879 0.000089924 12 6 0.000946020 -0.006992406 -0.004829057 13 8 -0.000176672 0.000982511 0.001675990 14 6 0.000173382 0.005645383 0.004071236 15 1 -0.001116889 -0.001479380 -0.000923568 16 1 -0.000512872 -0.000779135 -0.001662884 17 1 -0.000484316 -0.000195235 0.000009073 18 6 0.000847689 -0.000751952 -0.000349735 19 6 -0.000169261 0.000015892 0.000642693 20 1 -0.000140863 0.000081029 -0.000387227 21 1 -0.000229264 -0.000232937 0.000173190 22 1 -0.000174122 0.000041809 -0.000246074 23 6 0.000054631 0.000950941 0.000983706 24 1 0.000224273 0.000150939 -0.000053723 25 1 0.000118748 0.000038072 0.000318030 26 1 0.000049028 -0.000078439 0.000044472 27 1 0.000251055 -0.000319827 -0.001366658 28 1 0.001039706 -0.000675181 -0.000011160 29 1 0.001443574 0.001518338 -0.000007651 ------------------------------------------------------------------- Cartesian Forces: Max 0.006992406 RMS 0.001546103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004589691 RMS 0.001049863 Search for a local minimum. Step number 10 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 8 10 DE= -1.05D-03 DEPred=-1.03D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 9.07D-01 DXNew= 3.5676D-01 2.7195D+00 Trust test= 1.02D+00 RLast= 9.07D-01 DXMaxT set to 3.57D-01 ITU= 1 -1 1 1 0 0 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00060 0.00279 0.00342 0.00348 0.00788 Eigenvalues --- 0.01156 0.01555 0.02094 0.02142 0.02180 Eigenvalues --- 0.02229 0.02236 0.02259 0.02370 0.02732 Eigenvalues --- 0.03464 0.03905 0.04747 0.05042 0.05328 Eigenvalues --- 0.05401 0.05423 0.05524 0.05580 0.06411 Eigenvalues --- 0.06867 0.07675 0.09574 0.13703 0.14268 Eigenvalues --- 0.15994 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16008 0.16030 0.16036 Eigenvalues --- 0.16183 0.16876 0.17219 0.18205 0.21441 Eigenvalues --- 0.22080 0.23489 0.24572 0.25027 0.25755 Eigenvalues --- 0.26739 0.28522 0.29240 0.30095 0.30268 Eigenvalues --- 0.32405 0.33263 0.34195 0.34202 0.34227 Eigenvalues --- 0.34456 0.34458 0.34515 0.34558 0.34627 Eigenvalues --- 0.34733 0.34988 0.35195 0.35508 0.35538 Eigenvalues --- 0.35619 0.35863 0.37553 0.38150 0.42261 Eigenvalues --- 0.45028 0.46406 0.47119 0.48195 0.63260 Eigenvalues --- 0.97158 RFO step: Lambda=-6.64401478D-04 EMin= 6.04695236D-04 Quartic linear search produced a step of 0.18092. Iteration 1 RMS(Cart)= 0.07608606 RMS(Int)= 0.00339658 Iteration 2 RMS(Cart)= 0.00671562 RMS(Int)= 0.00004179 Iteration 3 RMS(Cart)= 0.00004571 RMS(Int)= 0.00003598 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003598 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85930 0.00135 -0.00062 -0.00011 -0.00073 2.85856 R2 2.92923 0.00028 -0.00028 -0.00221 -0.00249 2.92674 R3 2.07112 -0.00117 0.00013 -0.00122 -0.00109 2.07003 R4 2.05414 0.00191 0.00038 0.00306 0.00344 2.05758 R5 2.67197 -0.00245 -0.00150 -0.00499 -0.00647 2.66550 R6 2.64760 0.00011 -0.00014 -0.00084 -0.00096 2.64664 R7 2.65614 -0.00093 -0.00006 -0.00125 -0.00130 2.65484 R8 2.85326 -0.00037 -0.00191 -0.00234 -0.00425 2.84901 R9 2.61168 0.00119 -0.00006 0.00162 0.00156 2.61323 R10 2.04469 -0.00013 0.00023 0.00015 0.00038 2.04507 R11 2.62707 0.00027 0.00017 0.00046 0.00062 2.62769 R12 2.04717 -0.00002 0.00002 0.00001 0.00003 2.04720 R13 2.61880 0.00099 0.00006 0.00113 0.00118 2.61998 R14 2.04832 -0.00003 0.00000 -0.00011 -0.00011 2.04821 R15 2.04850 -0.00009 0.00005 0.00025 0.00030 2.04880 R16 2.29933 0.00037 -0.00024 -0.00061 -0.00085 2.29849 R17 2.86889 -0.00059 0.00037 -0.00164 -0.00127 2.86762 R18 2.05350 0.00185 -0.00039 0.00257 0.00217 2.05568 R19 2.06823 -0.00051 0.00034 -0.00142 -0.00108 2.06714 R20 2.05820 -0.00047 0.00017 -0.00006 0.00010 2.05830 R21 2.89389 0.00063 -0.00005 0.00051 0.00046 2.89435 R22 2.89902 -0.00120 0.00011 -0.00119 -0.00109 2.89794 R23 2.07262 -0.00015 -0.00004 -0.00062 -0.00066 2.07196 R24 2.06297 -0.00038 0.00018 0.00016 0.00034 2.06332 R25 2.06875 0.00006 -0.00001 0.00005 0.00004 2.06879 R26 2.06463 0.00003 -0.00007 -0.00004 -0.00011 2.06452 R27 2.06549 0.00027 0.00002 0.00030 0.00032 2.06581 R28 2.06485 -0.00015 -0.00002 -0.00013 -0.00015 2.06470 R29 2.06873 -0.00009 0.00006 0.00003 0.00009 2.06882 A1 1.99073 0.00336 -0.00256 0.00270 0.00013 1.99086 A2 1.88505 -0.00057 0.00053 0.00019 0.00072 1.88577 A3 1.94624 -0.00176 -0.00002 -0.00459 -0.00462 1.94162 A4 1.89145 -0.00094 0.00108 -0.00203 -0.00095 1.89050 A5 1.89732 -0.00073 0.00066 0.00354 0.00419 1.90151 A6 1.84677 0.00047 0.00059 -0.00001 0.00057 1.84735 A7 2.19754 -0.00456 -0.00194 -0.01139 -0.01342 2.18412 A8 2.03016 0.00459 0.00169 0.01048 0.01207 2.04223 A9 2.05523 -0.00005 0.00023 0.00041 0.00057 2.05580 A10 2.07839 0.00108 0.00137 0.00393 0.00528 2.08367 A11 2.22467 -0.00372 -0.00129 -0.00718 -0.00851 2.21616 A12 1.98006 0.00264 -0.00005 0.00338 0.00329 1.98335 A13 2.12818 -0.00031 -0.00140 -0.00349 -0.00491 2.12327 A14 2.05161 0.00035 0.00043 0.00286 0.00330 2.05491 A15 2.10339 -0.00004 0.00097 0.00063 0.00161 2.10500 A16 2.07980 -0.00031 0.00024 0.00031 0.00051 2.08031 A17 2.10186 -0.00032 0.00056 -0.00036 0.00021 2.10207 A18 2.10153 0.00063 -0.00079 0.00006 -0.00072 2.10081 A19 2.08864 -0.00047 0.00062 0.00070 0.00128 2.08992 A20 2.09939 0.00055 -0.00090 -0.00030 -0.00119 2.09820 A21 2.09512 -0.00007 0.00028 -0.00035 -0.00006 2.09506 A22 2.13612 0.00006 -0.00102 -0.00185 -0.00287 2.13325 A23 2.06651 0.00012 0.00023 0.00078 0.00101 2.06751 A24 2.08054 -0.00018 0.00079 0.00110 0.00188 2.08242 A25 2.07713 0.00071 -0.00066 0.00060 -0.00011 2.07702 A26 2.14211 -0.00394 -0.00180 -0.01055 -0.01241 2.12970 A27 2.06365 0.00319 0.00250 0.00947 0.01191 2.07556 A28 1.96330 -0.00205 -0.00084 -0.01103 -0.01187 1.95143 A29 1.92429 0.00220 -0.00019 0.00812 0.00790 1.93219 A30 1.87884 0.00005 0.00059 0.00315 0.00369 1.88253 A31 1.88813 -0.00063 0.00012 -0.00215 -0.00202 1.88611 A32 1.90044 0.00039 -0.00157 -0.00472 -0.00632 1.89413 A33 1.90829 0.00008 0.00196 0.00698 0.00886 1.91716 A34 1.96214 0.00013 -0.00132 -0.00590 -0.00722 1.95492 A35 1.93232 -0.00140 0.00230 -0.00058 0.00172 1.93404 A36 1.87004 0.00086 -0.00155 0.00400 0.00244 1.87248 A37 1.92856 0.00103 -0.00036 0.00220 0.00185 1.93041 A38 1.87271 -0.00015 -0.00011 0.00181 0.00169 1.87441 A39 1.89497 -0.00046 0.00102 -0.00129 -0.00028 1.89470 A40 1.95390 0.00008 -0.00024 -0.00105 -0.00129 1.95261 A41 1.93258 0.00044 -0.00048 0.00008 -0.00040 1.93218 A42 1.92981 -0.00005 0.00027 0.00105 0.00131 1.93112 A43 1.88564 -0.00030 0.00013 -0.00099 -0.00087 1.88477 A44 1.87909 0.00006 -0.00008 0.00093 0.00084 1.87993 A45 1.88022 -0.00027 0.00044 0.00000 0.00045 1.88067 A46 1.95104 0.00002 0.00038 0.00029 0.00068 1.95171 A47 1.94133 -0.00040 0.00023 -0.00084 -0.00061 1.94072 A48 1.93237 0.00008 -0.00029 0.00067 0.00038 1.93275 A49 1.88203 0.00012 -0.00001 -0.00025 -0.00026 1.88177 A50 1.87693 0.00003 -0.00027 -0.00005 -0.00033 1.87660 A51 1.87706 0.00018 -0.00006 0.00018 0.00012 1.87718 D1 1.33845 -0.00081 -0.01939 -0.05759 -0.07697 1.26149 D2 -1.77784 -0.00024 -0.01846 -0.03347 -0.05194 -1.82978 D3 -2.84099 -0.00026 -0.01928 -0.05830 -0.07757 -2.91856 D4 0.32590 0.00031 -0.01836 -0.03418 -0.05255 0.27335 D5 -0.81897 -0.00100 -0.01826 -0.06074 -0.07899 -0.89796 D6 2.34792 -0.00043 -0.01734 -0.03662 -0.05397 2.29396 D7 1.09869 0.00039 -0.00618 -0.01384 -0.02002 1.07867 D8 -3.01807 0.00078 -0.00588 -0.01573 -0.02161 -3.03968 D9 -0.95453 -0.00003 -0.00430 -0.01523 -0.01953 -0.97407 D10 -1.00147 -0.00038 -0.00598 -0.01437 -0.02034 -1.02181 D11 1.16496 0.00001 -0.00568 -0.01627 -0.02194 1.14302 D12 -3.05469 -0.00080 -0.00409 -0.01576 -0.01986 -3.07455 D13 -3.00088 -0.00006 -0.00757 -0.01514 -0.02270 -3.02358 D14 -0.83445 0.00033 -0.00727 -0.01703 -0.02430 -0.85875 D15 1.22908 -0.00048 -0.00569 -0.01653 -0.02222 1.20686 D16 -3.11482 0.00062 -0.00191 0.02605 0.02398 -3.09084 D17 0.03996 0.00015 -0.00420 0.01334 0.00903 0.04899 D18 0.00115 0.00010 -0.00283 0.00174 -0.00108 0.00007 D19 -3.12726 -0.00037 -0.00513 -0.01097 -0.01603 3.13990 D20 3.11612 -0.00032 0.00204 -0.01262 -0.01076 3.10536 D21 -0.03184 -0.00022 0.00215 -0.00791 -0.00592 -0.03775 D22 -0.00231 0.00028 0.00291 0.00965 0.01260 0.01029 D23 3.13291 0.00038 0.00303 0.01436 0.01744 -3.13283 D24 -0.00176 -0.00038 0.00019 -0.01242 -0.01229 -0.01404 D25 3.13829 -0.00023 -0.00082 -0.00879 -0.00965 3.12863 D26 3.12843 -0.00002 0.00215 -0.00150 0.00066 3.12909 D27 -0.01472 0.00013 0.00114 0.00213 0.00329 -0.01142 D28 -2.64861 -0.00080 0.06438 0.07466 0.13904 -2.50958 D29 0.51961 0.00076 0.06273 0.09598 0.15864 0.67825 D30 0.50554 -0.00124 0.06218 0.06255 0.12480 0.63034 D31 -2.60942 0.00032 0.06053 0.08387 0.14440 -2.46502 D32 0.00338 0.00028 0.00254 0.01165 0.01421 0.01759 D33 -3.13598 0.00024 0.00131 0.00764 0.00895 -3.12702 D34 -3.13662 0.00012 0.00358 0.00791 0.01150 -3.12512 D35 0.00721 0.00008 0.00235 0.00391 0.00625 0.01346 D36 -0.00441 0.00010 -0.00252 -0.00017 -0.00269 -0.00710 D37 -3.13764 -0.00016 -0.00252 -0.00736 -0.00991 3.13564 D38 3.13495 0.00014 -0.00128 0.00383 0.00256 3.13751 D39 0.00172 -0.00012 -0.00128 -0.00335 -0.00465 -0.00293 D40 0.00398 -0.00038 -0.00022 -0.01061 -0.01088 -0.00690 D41 -3.13119 -0.00049 -0.00033 -0.01535 -0.01576 3.13624 D42 3.13723 -0.00012 -0.00023 -0.00344 -0.00369 3.13355 D43 0.00206 -0.00023 -0.00034 -0.00819 -0.00856 -0.00650 D44 -1.23045 -0.00120 -0.03756 -0.09453 -0.13210 -1.36255 D45 0.87871 -0.00185 -0.03811 -0.09904 -0.13721 0.74150 D46 2.95906 -0.00047 -0.03550 -0.08408 -0.11958 2.83948 D47 1.93758 0.00038 -0.03913 -0.07324 -0.11234 1.82524 D48 -2.23644 -0.00027 -0.03968 -0.07775 -0.11745 -2.35389 D49 -0.15610 0.00111 -0.03707 -0.06279 -0.09982 -0.25591 D50 -0.99648 -0.00066 0.00471 -0.00101 0.00370 -0.99278 D51 1.10891 -0.00069 0.00438 -0.00293 0.00145 1.11036 D52 -3.09165 -0.00077 0.00480 -0.00220 0.00260 -3.08905 D53 3.11819 0.00029 0.00295 0.00241 0.00535 3.12355 D54 -1.05960 0.00027 0.00261 0.00049 0.00310 -1.05650 D55 1.02303 0.00019 0.00303 0.00122 0.00425 1.02728 D56 1.05516 0.00036 0.00198 0.00167 0.00366 1.05881 D57 -3.12264 0.00034 0.00165 -0.00024 0.00140 -3.12123 D58 -1.04001 0.00026 0.00207 0.00048 0.00255 -1.03746 D59 1.02178 0.00005 0.00094 0.00124 0.00218 1.02396 D60 3.12668 -0.00006 0.00135 0.00054 0.00189 3.12857 D61 -1.07048 -0.00005 0.00123 0.00066 0.00189 -1.06860 D62 -3.07589 -0.00005 0.00063 -0.00519 -0.00456 -3.08045 D63 -0.97099 -0.00016 0.00105 -0.00590 -0.00485 -0.97584 D64 1.11503 -0.00015 0.00093 -0.00577 -0.00485 1.11018 D65 -1.02651 0.00009 0.00090 -0.00251 -0.00161 -1.02812 D66 1.07839 -0.00002 0.00132 -0.00321 -0.00190 1.07649 D67 -3.11878 -0.00001 0.00119 -0.00309 -0.00190 -3.12068 Item Value Threshold Converged? Maximum Force 0.004590 0.000450 NO RMS Force 0.001050 0.000300 NO Maximum Displacement 0.467555 0.001800 NO RMS Displacement 0.076516 0.001200 NO Predicted change in Energy=-5.500352D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.114891 -0.022617 -0.096713 2 6 0 -0.055858 0.021377 1.414181 3 6 0 1.115390 -0.128967 2.185640 4 6 0 1.022309 -0.128601 3.587435 5 6 0 -0.189337 0.032146 4.234262 6 6 0 -1.347653 0.176441 3.478610 7 6 0 -1.271624 0.165798 2.094302 8 1 0 -2.179735 0.273829 1.511972 9 1 0 -2.306886 0.297932 3.968380 10 1 0 -0.236584 0.042785 5.316510 11 1 0 1.935883 -0.258091 4.152926 12 6 0 2.522910 -0.300385 1.673328 13 8 0 3.284899 -1.032121 2.276100 14 6 0 3.036462 0.457103 0.462869 15 1 0 2.684103 0.018114 -0.467979 16 1 0 2.708352 1.500226 0.491563 17 1 0 4.124609 0.411232 0.477025 18 6 0 0.084174 -1.436930 -0.695676 19 6 0 -1.009630 -2.410026 -0.245615 20 1 0 -1.066196 -2.483626 0.842292 21 1 0 -1.989135 -2.088699 -0.614141 22 1 0 -0.818702 -3.411960 -0.637055 23 6 0 0.155279 -1.375362 -2.226311 24 1 0 0.970508 -0.733128 -2.569785 25 1 0 0.308861 -2.368583 -2.654894 26 1 0 -0.775805 -0.976767 -2.641920 27 1 0 1.039378 -1.819574 -0.317078 28 1 0 -1.097170 0.348336 -0.408885 29 1 0 0.613304 0.654754 -0.539928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512686 0.000000 3 C 2.595002 1.410523 0.000000 4 C 3.857124 2.430632 1.404882 0.000000 5 C 4.331960 2.823259 2.434157 1.382863 0.000000 6 C 3.787117 2.440215 2.798504 2.391990 1.390513 7 C 2.484769 1.400539 2.406879 2.752861 2.401798 8 H 2.634261 2.141063 3.387318 3.837002 3.380969 9 H 4.629533 3.415779 3.882316 3.377957 2.150662 10 H 5.414985 3.906571 3.414627 2.145666 1.083331 11 H 4.724463 3.397919 2.135437 1.082203 2.146489 12 C 3.188760 2.611652 1.507634 2.438262 3.745029 13 O 4.267073 3.607412 2.351731 2.766815 4.127637 14 C 3.236400 3.264551 2.646117 3.763347 4.980941 15 H 2.823803 3.324142 3.086129 4.385142 5.510710 16 H 3.261260 3.267885 2.839312 3.883329 4.955770 17 H 4.300088 4.301924 3.502368 4.426097 5.733295 18 C 1.548763 2.568611 3.328086 4.575682 5.151435 19 C 2.553909 3.094564 3.953472 4.901627 5.167821 20 H 2.800585 2.760957 3.479701 4.176579 4.313172 21 H 2.837115 3.507716 4.617077 5.528474 5.589657 22 H 3.503564 4.071523 4.741978 5.658276 5.998974 23 C 2.537342 3.904951 4.684083 6.008811 6.621091 24 H 2.792669 4.182665 4.795839 6.187042 6.944489 25 H 3.496772 4.733107 5.394177 6.670323 7.312467 26 H 2.797372 4.238699 5.253639 6.538919 6.974505 27 H 2.147080 2.754251 3.021180 4.254986 5.064909 28 H 1.095413 2.124806 3.443080 4.548652 4.741618 29 H 1.088824 2.160436 2.880110 4.220907 4.881061 6 7 8 9 10 6 C 0.000000 7 C 1.386435 0.000000 8 H 2.137641 1.084180 0.000000 9 H 1.083865 2.145086 2.459815 0.000000 10 H 2.151793 3.386600 4.278286 2.483688 0.000000 11 H 3.380107 3.834802 4.918931 4.283026 2.482754 12 C 4.297402 3.846171 4.740319 5.380723 4.583159 13 O 4.936314 4.714866 5.670241 5.991738 4.774973 14 C 5.328595 4.615846 5.323807 6.392598 5.868758 15 H 5.644085 4.715387 5.257616 6.683529 6.480072 16 H 5.208265 4.493292 5.141856 6.219838 5.837542 17 H 6.245822 5.638719 6.390208 7.318916 6.525058 18 C 4.698698 3.491548 3.595232 5.520900 6.199905 19 C 4.546858 3.489803 3.414870 5.174327 6.127896 20 H 3.755709 2.937547 3.048278 4.364494 5.204771 21 H 4.721543 3.596282 3.184058 5.176531 6.541199 22 H 5.485901 4.523914 4.478366 6.098198 6.907898 23 C 6.100248 4.804053 4.706048 6.872872 7.684976 24 H 6.540968 5.252517 5.253450 7.385932 8.015782 25 H 6.844053 5.610338 5.526140 7.603959 8.345986 26 H 6.254421 4.897254 4.559586 6.903994 8.041570 27 H 4.908079 3.885510 4.253287 5.834935 6.069084 28 H 3.899347 2.515890 2.206171 4.541630 5.797768 29 H 4.496975 3.275851 3.486612 5.383277 5.949343 11 12 13 14 15 11 H 0.000000 12 C 2.548489 0.000000 13 O 2.437508 1.216306 0.000000 14 C 3.916542 1.517477 2.359516 0.000000 15 H 4.689231 2.170857 2.998987 1.087817 0.000000 16 H 4.134484 2.161748 3.151152 1.093885 1.765776 17 H 4.330215 2.122023 2.454598 1.089206 1.767097 18 C 5.322352 3.584877 4.386338 3.693994 2.988082 19 C 5.714370 4.540018 5.167267 5.009315 4.425944 20 H 4.992573 4.282387 4.805695 5.061981 4.694705 21 H 6.440638 5.365550 6.106168 5.735650 5.128273 22 H 6.362275 5.117239 5.566834 5.571514 4.905470 23 C 6.716659 4.687050 5.494001 4.346358 3.380601 24 H 6.808263 4.538856 5.378513 3.857693 2.813958 25 H 7.310800 5.283272 5.912498 5.014454 4.015059 26 H 7.351168 5.473607 6.378033 5.121433 4.205564 27 H 4.819013 2.910415 3.519520 3.127286 2.470828 28 H 5.511558 4.226277 5.321403 4.225955 3.796124 29 H 4.960381 3.075286 4.232373 2.629898 2.167648 16 17 18 19 20 16 H 0.000000 17 H 1.786590 0.000000 18 C 4.113725 4.595220 0.000000 19 C 5.445814 5.902721 1.531626 0.000000 20 H 5.499209 5.954668 2.187297 1.091859 0.000000 21 H 6.014096 6.694637 2.174870 1.094757 1.768893 22 H 6.151703 6.347778 2.172410 1.092497 1.763951 23 C 4.708931 5.124014 1.533522 2.520060 3.483759 24 H 4.168911 4.532213 2.189340 3.483490 4.342197 25 H 5.534025 5.665353 2.181054 2.746773 3.759564 26 H 5.300336 5.972304 2.176966 2.801997 3.807188 27 H 3.802689 3.889183 1.096434 2.133582 2.493701 28 H 4.076721 5.296769 2.159860 2.764576 3.096193 29 H 2.483551 3.663709 2.163186 3.480432 3.818465 21 22 23 24 25 21 H 0.000000 22 H 1.766765 0.000000 23 C 2.776050 2.760816 0.000000 24 H 3.797579 3.756709 1.093178 0.000000 25 H 3.086064 2.536081 1.092593 1.766278 0.000000 26 H 2.611599 3.154598 1.094772 1.764702 1.764602 27 H 3.054925 2.467901 2.150378 2.501958 2.510069 28 H 2.603242 3.777489 2.800500 3.180305 3.795145 29 H 3.782159 4.312566 2.678627 2.484779 3.702206 26 27 28 29 26 H 0.000000 27 H 3.067589 0.000000 28 H 2.616413 3.045176 0.000000 29 H 3.001641 2.520615 1.742637 0.000000 Stoichiometry C12H16O Framework group C1[X(C12H16O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.220150 -0.455495 -0.888143 2 6 0 -0.241432 -0.595638 -0.524336 3 6 0 -1.064743 0.448617 -0.053950 4 6 0 -2.393494 0.169579 0.306955 5 6 0 -2.923203 -1.103129 0.197708 6 6 0 -2.114735 -2.137137 -0.261347 7 6 0 -0.797993 -1.878015 -0.609550 8 1 0 -0.172398 -2.690378 -0.961889 9 1 0 -2.511199 -3.142142 -0.348209 10 1 0 -3.954600 -1.293493 0.468980 11 1 0 -2.997690 0.988072 0.675980 12 6 0 -0.681959 1.896249 0.121543 13 8 0 -1.139281 2.517368 1.062005 14 6 0 0.209330 2.618956 -0.871449 15 1 0 1.257790 2.363828 -0.733656 16 1 0 -0.069626 2.364484 -1.898100 17 1 0 0.089593 3.689498 -0.710291 18 6 0 2.160116 -0.278722 0.330004 19 6 0 2.117843 -1.488797 1.267985 20 1 0 1.105269 -1.695081 1.620543 21 1 0 2.488273 -2.385193 0.760295 22 1 0 2.746883 -1.318621 2.144853 23 6 0 3.597256 0.000161 -0.126663 24 1 0 3.659312 0.897255 -0.748282 25 1 0 4.263449 0.138992 0.728130 26 1 0 3.986075 -0.836627 -0.715841 27 1 0 1.799615 0.587975 0.896610 28 1 0 1.523389 -1.358646 -1.428785 29 1 0 1.377294 0.371354 -1.578914 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9649440 0.6760632 0.4620482 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 447 symmetry adapted basis functions of A symmetry. 447 basis functions, 674 primitive gaussians, 473 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 784.5537948185 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 447 RedAO= T EigKep= 1.57D-06 NBF= 447 NBsUse= 446 1.00D-06 EigRej= 6.32D-07 NBFU= 446 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146500/Gau-2732612.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999641 0.005769 -0.004766 0.025711 Ang= 3.07 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -542.305455730 A.U. after 13 cycles NFock= 13 Conv=0.64D-08 -V/T= 2.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000583518 -0.002961283 -0.000982836 2 6 -0.001415852 0.003071596 0.000604947 3 6 0.000045474 0.002177025 0.002641135 4 6 0.000691094 -0.000854382 -0.002026353 5 6 -0.001495666 -0.000039435 0.000508013 6 6 -0.000232047 0.000395361 0.001193947 7 6 0.001167688 0.000203139 0.000206767 8 1 -0.000028465 -0.000229948 0.000231460 9 1 -0.000104881 0.000104947 -0.000291332 10 1 0.000475008 -0.000047098 -0.000007330 11 1 -0.000276778 -0.000104683 0.000286134 12 6 0.000813087 -0.005442368 -0.004010833 13 8 0.000122944 0.000955018 0.001063670 14 6 -0.000448309 0.004552361 0.003709895 15 1 -0.001036936 -0.001337827 -0.001164558 16 1 -0.000047927 -0.000651387 -0.001404428 17 1 -0.000357850 -0.000050576 -0.000061608 18 6 0.000330210 -0.000654711 0.000010723 19 6 -0.000037555 -0.000214052 0.000513714 20 1 -0.000104704 -0.000039982 -0.000529025 21 1 -0.000200362 -0.000225924 0.000137888 22 1 -0.000189807 0.000008079 -0.000242559 23 6 0.000114376 0.001043173 0.000785080 24 1 0.000199303 0.000122709 0.000054584 25 1 0.000128896 0.000007607 0.000267933 26 1 0.000055434 -0.000115820 0.000064307 27 1 0.000268708 -0.000459012 -0.001287390 28 1 0.000790200 -0.000275453 -0.000148148 29 1 0.001358235 0.001062928 -0.000123796 ------------------------------------------------------------------- Cartesian Forces: Max 0.005442368 RMS 0.001285888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004414954 RMS 0.001042631 Search for a local minimum. Step number 11 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 DE= -6.18D-04 DEPred=-5.50D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 4.50D-01 DXNew= 6.0000D-01 1.3514D+00 Trust test= 1.12D+00 RLast= 4.50D-01 DXMaxT set to 6.00D-01 ITU= 1 1 -1 1 1 0 0 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00175 0.00284 0.00342 0.00349 0.00719 Eigenvalues --- 0.01040 0.01565 0.02093 0.02139 0.02180 Eigenvalues --- 0.02226 0.02238 0.02259 0.02283 0.02723 Eigenvalues --- 0.03443 0.03770 0.04739 0.04910 0.05269 Eigenvalues --- 0.05399 0.05413 0.05522 0.05571 0.06180 Eigenvalues --- 0.06925 0.07274 0.09561 0.13621 0.14235 Eigenvalues --- 0.15797 0.15996 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16007 0.16017 0.16037 Eigenvalues --- 0.16178 0.16317 0.16859 0.17735 0.21714 Eigenvalues --- 0.22111 0.22738 0.24569 0.24712 0.25713 Eigenvalues --- 0.26447 0.28471 0.29242 0.29469 0.30192 Eigenvalues --- 0.31973 0.32937 0.34097 0.34202 0.34214 Eigenvalues --- 0.34456 0.34458 0.34523 0.34560 0.34624 Eigenvalues --- 0.34741 0.34893 0.35094 0.35508 0.35538 Eigenvalues --- 0.35618 0.35830 0.35975 0.38083 0.42139 Eigenvalues --- 0.44750 0.46401 0.47111 0.48093 0.55045 Eigenvalues --- 0.97099 RFO step: Lambda=-9.39438633D-04 EMin= 1.74958229D-03 Quartic linear search produced a step of 0.49407. Iteration 1 RMS(Cart)= 0.04802980 RMS(Int)= 0.00074940 Iteration 2 RMS(Cart)= 0.00208935 RMS(Int)= 0.00007099 Iteration 3 RMS(Cart)= 0.00000314 RMS(Int)= 0.00007096 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85856 0.00147 -0.00036 0.00357 0.00320 2.86177 R2 2.92674 0.00065 -0.00123 0.00000 -0.00123 2.92551 R3 2.07003 -0.00076 -0.00054 -0.00202 -0.00256 2.06747 R4 2.05758 0.00162 0.00170 0.00388 0.00558 2.06316 R5 2.66550 -0.00153 -0.00320 0.00083 -0.00235 2.66315 R6 2.64664 -0.00010 -0.00047 -0.00199 -0.00245 2.64419 R7 2.65484 -0.00119 -0.00064 -0.00400 -0.00465 2.65019 R8 2.84901 -0.00003 -0.00210 0.00420 0.00210 2.85112 R9 2.61323 0.00123 0.00077 0.00359 0.00434 2.61757 R10 2.04507 -0.00007 0.00019 -0.00034 -0.00016 2.04491 R11 2.62769 0.00011 0.00030 -0.00050 -0.00021 2.62748 R12 2.04720 -0.00003 0.00002 -0.00011 -0.00009 2.04711 R13 2.61998 0.00092 0.00058 0.00199 0.00258 2.62256 R14 2.04821 -0.00003 -0.00005 -0.00018 -0.00023 2.04798 R15 2.04880 -0.00012 0.00015 0.00016 0.00031 2.04911 R16 2.29849 0.00003 -0.00042 -0.00063 -0.00105 2.29743 R17 2.86762 -0.00025 -0.00063 -0.00218 -0.00280 2.86481 R18 2.05568 0.00187 0.00107 0.00667 0.00774 2.06342 R19 2.06714 -0.00064 -0.00054 -0.00424 -0.00477 2.06237 R20 2.05830 -0.00036 0.00005 -0.00083 -0.00078 2.05753 R21 2.89435 0.00064 0.00023 0.00170 0.00193 2.89628 R22 2.89794 -0.00110 -0.00054 -0.00324 -0.00377 2.89416 R23 2.07196 -0.00005 -0.00033 -0.00063 -0.00095 2.07101 R24 2.06332 -0.00052 0.00017 -0.00112 -0.00095 2.06237 R25 2.06879 0.00007 0.00002 0.00020 0.00022 2.06901 R26 2.06452 0.00005 -0.00006 0.00024 0.00018 2.06470 R27 2.06581 0.00020 0.00016 0.00041 0.00057 2.06638 R28 2.06470 -0.00009 -0.00008 -0.00006 -0.00013 2.06457 R29 2.06882 -0.00011 0.00005 -0.00039 -0.00034 2.06848 A1 1.99086 0.00358 0.00007 0.01745 0.01751 2.00837 A2 1.88577 -0.00057 0.00036 0.00156 0.00189 1.88766 A3 1.94162 -0.00172 -0.00228 -0.01197 -0.01427 1.92735 A4 1.89050 -0.00094 -0.00047 -0.00575 -0.00626 1.88424 A5 1.90151 -0.00104 0.00207 -0.00086 0.00125 1.90277 A6 1.84735 0.00050 0.00028 -0.00166 -0.00139 1.84595 A7 2.18412 -0.00424 -0.00663 -0.01195 -0.01868 2.16544 A8 2.04223 0.00429 0.00596 0.01150 0.01732 2.05955 A9 2.05580 -0.00006 0.00028 -0.00001 0.00016 2.05595 A10 2.08367 0.00090 0.00261 0.00059 0.00315 2.08683 A11 2.21616 -0.00441 -0.00420 -0.01238 -0.01660 2.19956 A12 1.98335 0.00352 0.00163 0.01179 0.01340 1.99675 A13 2.12327 -0.00028 -0.00242 -0.00023 -0.00272 2.12056 A14 2.05491 0.00053 0.00163 0.00445 0.00610 2.06101 A15 2.10500 -0.00025 0.00079 -0.00423 -0.00341 2.10158 A16 2.08031 -0.00019 0.00025 0.00021 0.00040 2.08071 A17 2.10207 -0.00039 0.00010 -0.00393 -0.00380 2.09827 A18 2.10081 0.00058 -0.00036 0.00373 0.00340 2.10421 A19 2.08992 -0.00042 0.00063 -0.00145 -0.00087 2.08905 A20 2.09820 0.00053 -0.00059 0.00354 0.00294 2.10115 A21 2.09506 -0.00011 -0.00003 -0.00208 -0.00212 2.09293 A22 2.13325 0.00005 -0.00142 0.00083 -0.00060 2.13265 A23 2.06751 0.00017 0.00050 0.00094 0.00142 2.06893 A24 2.08242 -0.00023 0.00093 -0.00176 -0.00085 2.08157 A25 2.07702 0.00167 -0.00006 0.01017 0.00990 2.08692 A26 2.12970 -0.00431 -0.00613 -0.01676 -0.02309 2.10661 A27 2.07556 0.00260 0.00589 0.00559 0.01127 2.08683 A28 1.95143 -0.00181 -0.00586 -0.01623 -0.02209 1.92935 A29 1.93219 0.00192 0.00390 0.01555 0.01937 1.95156 A30 1.88253 0.00013 0.00182 0.00294 0.00459 1.88711 A31 1.88611 -0.00044 -0.00100 -0.00311 -0.00402 1.88209 A32 1.89413 0.00034 -0.00312 -0.00291 -0.00612 1.88800 A33 1.91716 -0.00014 0.00438 0.00368 0.00781 1.92497 A34 1.95492 0.00080 -0.00357 0.00086 -0.00272 1.95220 A35 1.93404 -0.00171 0.00085 -0.01332 -0.01246 1.92158 A36 1.87248 0.00077 0.00121 0.01423 0.01539 1.88787 A37 1.93041 0.00077 0.00091 0.00451 0.00539 1.93580 A38 1.87441 -0.00030 0.00084 0.00377 0.00460 1.87900 A39 1.89470 -0.00032 -0.00014 -0.00959 -0.00968 1.88502 A40 1.95261 0.00016 -0.00064 -0.00015 -0.00078 1.95183 A41 1.93218 0.00039 -0.00020 0.00204 0.00184 1.93401 A42 1.93112 -0.00005 0.00065 0.00101 0.00166 1.93278 A43 1.88477 -0.00027 -0.00043 -0.00182 -0.00224 1.88253 A44 1.87993 -0.00000 0.00042 0.00112 0.00153 1.88146 A45 1.88067 -0.00027 0.00022 -0.00238 -0.00216 1.87851 A46 1.95171 -0.00012 0.00033 -0.00194 -0.00161 1.95010 A47 1.94072 -0.00034 -0.00030 -0.00250 -0.00280 1.93792 A48 1.93275 0.00008 0.00019 0.00222 0.00240 1.93515 A49 1.88177 0.00015 -0.00013 -0.00002 -0.00016 1.88161 A50 1.87660 0.00010 -0.00016 0.00154 0.00138 1.87798 A51 1.87718 0.00015 0.00006 0.00088 0.00094 1.87812 D1 1.26149 -0.00047 -0.03803 -0.02604 -0.06410 1.19739 D2 -1.82978 -0.00039 -0.02566 -0.01496 -0.04069 -1.87048 D3 -2.91856 0.00023 -0.03833 -0.02104 -0.05933 -2.97790 D4 0.27335 0.00031 -0.02596 -0.00996 -0.03593 0.23742 D5 -0.89796 -0.00045 -0.03903 -0.02870 -0.06768 -0.96564 D6 2.29396 -0.00038 -0.02666 -0.01763 -0.04427 2.24968 D7 1.07867 0.00060 -0.00989 0.02029 0.01038 1.08905 D8 -3.03968 0.00091 -0.01068 0.01688 0.00623 -3.03345 D9 -0.97407 0.00003 -0.00965 0.00641 -0.00331 -0.97737 D10 -1.02181 -0.00032 -0.01005 0.01114 0.00110 -1.02072 D11 1.14302 -0.00001 -0.01084 0.00774 -0.00305 1.13997 D12 -3.07455 -0.00089 -0.00981 -0.00274 -0.01259 -3.08714 D13 -3.02358 0.00013 -0.01122 0.01660 0.00540 -3.01819 D14 -0.85875 0.00045 -0.01201 0.01320 0.00125 -0.85750 D15 1.20686 -0.00043 -0.01098 0.00272 -0.00829 1.19858 D16 -3.09084 0.00018 0.01185 0.03076 0.04234 -3.04851 D17 0.04899 0.00010 0.00446 0.02839 0.03269 0.08168 D18 0.00007 0.00022 -0.00053 0.01991 0.01943 0.01949 D19 3.13990 0.00013 -0.00792 0.01754 0.00978 -3.13350 D20 3.10536 -0.00018 -0.00532 -0.01706 -0.02264 3.08272 D21 -0.03775 -0.00011 -0.00292 -0.00976 -0.01293 -0.05069 D22 0.01029 0.00002 0.00622 -0.00643 -0.00012 0.01016 D23 -3.13283 0.00010 0.00862 0.00086 0.00959 -3.12325 D24 -0.01404 -0.00025 -0.00607 -0.01717 -0.02332 -0.03736 D25 3.12863 -0.00017 -0.00477 -0.01159 -0.01641 3.11223 D26 3.12909 -0.00017 0.00033 -0.01508 -0.01472 3.11436 D27 -0.01142 -0.00010 0.00163 -0.00950 -0.00781 -0.01924 D28 -2.50958 -0.00099 0.06869 -0.06650 0.00219 -2.50739 D29 0.67825 0.00003 0.07838 -0.04119 0.03712 0.71537 D30 0.63034 -0.00107 0.06166 -0.06876 -0.00703 0.62331 D31 -2.46502 -0.00005 0.07135 -0.04345 0.02790 -2.43712 D32 0.01759 0.00004 0.00702 0.00003 0.00708 0.02467 D33 -3.12702 0.00010 0.00442 0.00393 0.00835 -3.11868 D34 -3.12512 -0.00004 0.00568 -0.00569 0.00001 -3.12510 D35 0.01346 0.00002 0.00309 -0.00180 0.00128 0.01474 D36 -0.00710 0.00019 -0.00133 0.01376 0.01243 0.00534 D37 3.13564 0.00002 -0.00489 0.00490 -0.00005 3.13560 D38 3.13751 0.00014 0.00127 0.00988 0.01117 -3.13450 D39 -0.00293 -0.00004 -0.00230 0.00103 -0.00131 -0.00424 D40 -0.00690 -0.00023 -0.00538 -0.01059 -0.01604 -0.02294 D41 3.13624 -0.00030 -0.00779 -0.01795 -0.02582 3.11042 D42 3.13355 -0.00005 -0.00182 -0.00175 -0.00361 3.12994 D43 -0.00650 -0.00013 -0.00423 -0.00910 -0.01339 -0.01989 D44 -1.36255 -0.00082 -0.06527 -0.04287 -0.10808 -1.47063 D45 0.74150 -0.00129 -0.06779 -0.04709 -0.11504 0.62646 D46 2.83948 -0.00025 -0.05908 -0.03154 -0.09058 2.74890 D47 1.82524 0.00023 -0.05550 -0.01771 -0.07312 1.75212 D48 -2.35389 -0.00024 -0.05803 -0.02193 -0.08007 -2.43397 D49 -0.25591 0.00080 -0.04932 -0.00637 -0.05561 -0.31153 D50 -0.99278 -0.00081 0.00183 -0.02387 -0.02204 -1.01482 D51 1.11036 -0.00077 0.00072 -0.02488 -0.02416 1.08620 D52 -3.08905 -0.00088 0.00128 -0.02588 -0.02460 -3.11364 D53 3.12355 0.00026 0.00265 -0.01052 -0.00786 3.11569 D54 -1.05650 0.00030 0.00153 -0.01153 -0.00997 -1.06647 D55 1.02728 0.00019 0.00210 -0.01253 -0.01041 1.01687 D56 1.05881 0.00039 0.00181 -0.00373 -0.00194 1.05687 D57 -3.12123 0.00043 0.00069 -0.00474 -0.00406 -3.12529 D58 -1.03746 0.00032 0.00126 -0.00574 -0.00450 -1.04195 D59 1.02396 -0.00017 0.00108 -0.00412 -0.00302 1.02094 D60 3.12857 -0.00029 0.00093 -0.00722 -0.00625 3.12232 D61 -1.06860 -0.00027 0.00093 -0.00628 -0.00532 -1.07392 D62 -3.08045 0.00018 -0.00225 -0.00937 -0.01161 -3.09206 D63 -0.97584 0.00006 -0.00239 -0.01246 -0.01485 -0.99068 D64 1.11018 0.00008 -0.00240 -0.01153 -0.01392 1.09627 D65 -1.02812 0.00008 -0.00080 -0.00794 -0.00878 -1.03690 D66 1.07649 -0.00005 -0.00094 -0.01104 -0.01201 1.06448 D67 -3.12068 -0.00002 -0.00094 -0.01010 -0.01108 -3.13176 Item Value Threshold Converged? Maximum Force 0.004415 0.000450 NO RMS Force 0.001043 0.000300 NO Maximum Displacement 0.207771 0.001800 NO RMS Displacement 0.047502 0.001200 NO Predicted change in Energy=-6.003843D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.119289 -0.032027 -0.090581 2 6 0 -0.070682 0.042985 1.421160 3 6 0 1.099413 -0.145164 2.183749 4 6 0 1.017138 -0.166333 3.583593 5 6 0 -0.184882 0.037438 4.241083 6 6 0 -1.340849 0.238682 3.495124 7 6 0 -1.275373 0.226228 2.108927 8 1 0 -2.185762 0.354798 1.534071 9 1 0 -2.292398 0.394401 3.989903 10 1 0 -0.220955 0.037818 5.323765 11 1 0 1.925903 -0.340059 4.144798 12 6 0 2.491174 -0.348639 1.637931 13 8 0 3.253730 -1.106019 2.206201 14 6 0 2.983264 0.458145 0.452527 15 1 0 2.665098 -0.004073 -0.484170 16 1 0 2.598404 1.479260 0.469040 17 1 0 4.071797 0.464459 0.475557 18 6 0 0.108961 -1.443109 -0.685055 19 6 0 -0.977982 -2.430096 -0.245260 20 1 0 -1.031063 -2.517719 0.841279 21 1 0 -1.961673 -2.111077 -0.604885 22 1 0 -0.783979 -3.425614 -0.651546 23 6 0 0.189944 -1.363946 -2.212387 24 1 0 0.994857 -0.700923 -2.541347 25 1 0 0.370458 -2.349856 -2.647133 26 1 0 -0.745771 -0.982706 -2.633363 27 1 0 1.069202 -1.818999 -0.313969 28 1 0 -1.103314 0.316726 -0.417738 29 1 0 0.601844 0.660055 -0.529860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514381 0.000000 3 C 2.582753 1.409278 0.000000 4 C 3.848254 2.429667 1.402420 0.000000 5 C 4.332717 2.822240 2.432155 1.385159 0.000000 6 C 3.797733 2.439866 2.796770 2.394153 1.390401 7 C 2.498212 1.399244 2.404816 2.753970 2.402270 8 H 2.656960 2.140920 3.385914 3.838057 3.381146 9 H 4.642692 3.414375 3.880426 3.381203 2.152240 10 H 5.415751 3.905500 3.411239 2.145402 1.083283 11 H 4.713399 3.398717 2.137003 1.082121 2.146436 12 C 3.146826 2.600666 1.508747 2.447778 3.753229 13 O 4.219706 3.603916 2.358989 2.789725 4.155994 14 C 3.187643 3.230664 2.628689 3.749560 4.956541 15 H 2.812206 3.334215 3.096622 4.391901 5.518344 16 H 3.159592 3.177017 2.797491 3.861194 4.904471 17 H 4.258194 4.269887 3.482043 4.403263 5.699197 18 C 1.548112 2.583968 3.300863 4.547120 5.152203 19 C 2.551865 3.117096 3.928941 4.874962 5.181217 20 H 2.806841 2.795675 3.459794 4.152641 4.336302 21 H 2.825126 3.510084 4.583835 5.495334 5.590752 22 H 3.503274 4.103180 4.727306 5.639445 6.024073 23 C 2.524222 3.905131 4.651729 5.975945 6.614503 24 H 2.773986 4.170160 4.758817 6.148266 6.923750 25 H 3.485418 4.740390 5.359987 6.633846 7.311299 26 H 2.786038 4.236384 5.225969 6.513437 6.972324 27 H 2.157703 2.788727 3.006865 4.233794 5.076178 28 H 1.094059 2.126690 3.439925 4.554153 4.756693 29 H 1.091777 2.153961 2.873957 4.216145 4.875294 6 7 8 9 10 6 C 0.000000 7 C 1.387798 0.000000 8 H 2.138478 1.084342 0.000000 9 H 1.083743 2.144922 2.458465 0.000000 10 H 2.153703 3.388581 4.280505 2.489421 0.000000 11 H 3.380634 3.835833 4.919808 4.284563 2.478255 12 C 4.298664 3.839165 4.730681 5.382048 4.592424 13 O 4.957792 4.721982 5.672196 6.016011 4.806350 14 C 5.291834 4.575307 5.281973 6.352141 5.845737 15 H 5.651665 4.722764 5.266206 6.689759 6.485612 16 H 5.119955 4.389245 5.028613 6.123180 5.796110 17 H 6.202056 5.596149 6.347403 7.270386 6.489596 18 C 4.733315 3.536864 3.663706 5.567603 6.197412 19 C 4.609178 3.561839 3.518577 5.257574 6.138219 20 H 3.838828 3.032468 3.172481 4.470485 5.222999 21 H 4.766221 3.646749 3.271985 5.243937 6.541922 22 H 5.561658 4.604088 4.586221 6.197652 6.929408 23 C 6.122698 4.832139 4.757522 6.908127 7.676417 24 H 6.540440 5.257243 5.276354 7.393443 7.992742 25 H 6.881600 5.653766 5.597488 7.659764 8.341820 26 H 6.277281 4.922531 4.607602 6.939462 8.039452 27 H 4.954956 3.943401 4.328445 5.892607 6.074234 28 H 3.920842 2.534133 2.232196 4.565879 5.815600 29 H 4.489110 3.267315 3.481916 5.373590 5.943829 11 12 13 14 15 11 H 0.000000 12 C 2.569822 0.000000 13 O 2.471433 1.215749 0.000000 14 C 3.922755 1.515993 2.365403 0.000000 15 H 4.699643 2.156917 2.966288 1.091914 0.000000 16 H 4.156125 2.172330 3.182899 1.091359 1.764464 17 H 4.326135 2.123820 2.476038 1.088795 1.766183 18 C 5.276882 3.502724 4.285156 3.629115 2.940241 19 C 5.663340 4.462502 5.066579 4.951799 4.383457 20 H 4.939543 4.212567 4.713317 5.012156 4.662278 21 H 6.388211 5.288125 6.009390 5.671986 5.085376 22 H 6.314193 5.043423 5.463545 5.522199 4.861182 23 C 6.669011 4.599072 5.383050 4.269007 3.310948 24 H 6.760297 4.453026 5.273122 3.776306 2.739942 25 H 7.251829 5.183058 5.780591 4.931482 3.930201 26 H 7.313980 5.396649 6.279538 5.050195 4.148588 27 H 4.775124 2.827346 3.410537 3.071895 2.422769 28 H 5.515819 4.193904 5.281391 4.180607 3.782625 29 H 4.960422 3.047351 4.199707 2.583991 2.167987 16 17 18 19 20 16 H 0.000000 17 H 1.789064 0.000000 18 C 4.008679 4.548616 0.000000 19 C 5.346385 5.865007 1.532648 0.000000 20 H 5.411787 5.921682 2.187267 1.091359 0.000000 21 H 5.902384 6.648572 2.177185 1.094875 1.767140 22 H 6.062510 6.323100 2.174578 1.092593 1.764610 23 C 4.590703 5.063289 1.531525 2.523949 3.485244 24 H 4.048086 4.464011 2.186657 3.486280 4.341343 25 H 5.416310 5.601025 2.177227 2.755671 3.763171 26 H 5.183599 5.913429 2.176796 2.802123 3.809304 27 H 3.718881 3.853974 1.095929 2.137551 2.496782 28 H 3.980023 5.253720 2.153622 2.755084 3.102325 29 H 2.378056 3.617968 2.165714 3.482224 3.826833 21 22 23 24 25 21 H 0.000000 22 H 1.765545 0.000000 23 C 2.787781 2.763191 0.000000 24 H 3.805192 3.762917 1.093480 0.000000 25 H 3.109120 2.544081 1.092523 1.766364 0.000000 26 H 2.620374 3.145928 1.094591 1.765688 1.765009 27 H 3.058781 2.475772 2.141065 2.493357 2.492730 28 H 2.581866 3.763210 2.778119 3.153989 3.775296 29 H 3.775768 4.316017 2.664046 2.460244 3.687268 26 27 28 29 26 H 0.000000 27 H 3.061552 0.000000 28 H 2.593329 3.048264 0.000000 29 H 2.989892 2.531944 1.742989 0.000000 Stoichiometry C12H16O Framework group C1[X(C12H16O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.186022 -0.527752 -0.877055 2 6 0 -0.287275 -0.603889 -0.535075 3 6 0 -1.041524 0.481760 -0.046673 4 6 0 -2.372501 0.278767 0.345851 5 6 0 -2.982049 -0.959136 0.224549 6 6 0 -2.248277 -2.031304 -0.270677 7 6 0 -0.919997 -1.848387 -0.628724 8 1 0 -0.345934 -2.695824 -0.986634 9 1 0 -2.704616 -3.009425 -0.368310 10 1 0 -4.017876 -1.087637 0.514466 11 1 0 -2.920870 1.122794 0.743212 12 6 0 -0.551319 1.898760 0.121047 13 8 0 -0.935490 2.558511 1.067190 14 6 0 0.330241 2.542394 -0.931009 15 1 0 1.376719 2.275912 -0.769300 16 1 0 0.056462 2.225398 -1.938790 17 1 0 0.236464 3.623020 -0.836519 18 6 0 2.131952 -0.342585 0.334383 19 6 0 2.053369 -1.525618 1.305602 20 1 0 1.039298 -1.677134 1.679456 21 1 0 2.373062 -2.451848 0.817090 22 1 0 2.706027 -1.363325 2.166681 23 6 0 3.569188 -0.126157 -0.148399 24 1 0 3.649313 0.745738 -0.803439 25 1 0 4.247340 0.025792 0.694588 26 1 0 3.927395 -0.995357 -0.709031 27 1 0 1.818520 0.555619 0.878490 28 1 0 1.466377 -1.455141 -1.385302 29 1 0 1.369257 0.272203 -1.597107 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9745876 0.6757682 0.4678178 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 447 symmetry adapted basis functions of A symmetry. 447 basis functions, 674 primitive gaussians, 473 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 785.8827185549 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 447 RedAO= T EigKep= 1.59D-06 NBF= 447 NBsUse= 446 1.00D-06 EigRej= 6.37D-07 NBFU= 446 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146500/Gau-2732612.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999695 0.006031 -0.002927 0.023749 Ang= 2.83 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -542.306016547 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000195714 0.000398860 0.000069382 2 6 -0.001015995 -0.000444109 -0.000289868 3 6 0.000975367 -0.001014012 0.001601292 4 6 -0.000074072 0.000376836 -0.000768488 5 6 -0.000500808 0.000195672 -0.000086128 6 6 0.000271894 -0.000174650 0.000613915 7 6 0.000414010 0.000210391 -0.000618038 8 1 0.000029221 0.000127927 0.000093837 9 1 -0.000011847 0.000085515 -0.000043625 10 1 0.000081579 -0.000105449 -0.000005986 11 1 0.000197093 -0.000025346 -0.000027416 12 6 -0.000048670 0.000261810 0.000998412 13 8 -0.000494769 0.000053837 -0.000377610 14 6 0.000044690 -0.000002700 -0.000885237 15 1 0.000700874 0.000014623 0.000135764 16 1 -0.000106099 0.000106264 -0.000075060 17 1 0.000060378 0.000146639 0.000132742 18 6 -0.000555077 0.000142400 0.000398453 19 6 0.000285270 -0.000038909 -0.000069213 20 1 0.000051958 -0.000028917 -0.000034087 21 1 0.000043717 0.000021330 -0.000019198 22 1 0.000023332 0.000007854 -0.000036185 23 6 -0.000035294 -0.000041320 -0.000355701 24 1 -0.000034923 -0.000006221 0.000016502 25 1 0.000036325 -0.000003103 -0.000110446 26 1 0.000039772 -0.000027047 -0.000014158 27 1 -0.000079345 -0.000102648 0.000070839 28 1 -0.000142543 0.000166201 -0.000134278 29 1 -0.000351751 -0.000301729 -0.000180417 ------------------------------------------------------------------- Cartesian Forces: Max 0.001601292 RMS 0.000373816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001543114 RMS 0.000322780 Search for a local minimum. Step number 12 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 11 12 DE= -5.61D-04 DEPred=-6.00D-04 R= 9.34D-01 TightC=F SS= 1.41D+00 RLast= 2.86D-01 DXNew= 1.0091D+00 8.5763D-01 Trust test= 9.34D-01 RLast= 2.86D-01 DXMaxT set to 8.58D-01 ITU= 1 1 1 -1 1 1 0 0 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00170 0.00282 0.00342 0.00349 0.00697 Eigenvalues --- 0.01038 0.01562 0.02097 0.02139 0.02180 Eigenvalues --- 0.02232 0.02238 0.02259 0.02365 0.02700 Eigenvalues --- 0.03525 0.03720 0.04760 0.04853 0.05221 Eigenvalues --- 0.05411 0.05417 0.05518 0.05554 0.06237 Eigenvalues --- 0.06922 0.07287 0.09735 0.13793 0.14225 Eigenvalues --- 0.15820 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16026 0.16037 Eigenvalues --- 0.16166 0.16504 0.16747 0.17625 0.21697 Eigenvalues --- 0.22107 0.22514 0.24538 0.24766 0.25685 Eigenvalues --- 0.26229 0.28334 0.29241 0.29721 0.30215 Eigenvalues --- 0.31741 0.33107 0.34114 0.34202 0.34214 Eigenvalues --- 0.34455 0.34458 0.34524 0.34559 0.34611 Eigenvalues --- 0.34735 0.34897 0.35097 0.35509 0.35537 Eigenvalues --- 0.35617 0.35749 0.36023 0.38094 0.42051 Eigenvalues --- 0.44686 0.46392 0.47089 0.48057 0.60914 Eigenvalues --- 0.97179 RFO step: Lambda=-1.25941166D-04 EMin= 1.69879046D-03 Quartic linear search produced a step of 0.00791. Iteration 1 RMS(Cart)= 0.02838353 RMS(Int)= 0.00042325 Iteration 2 RMS(Cart)= 0.00074382 RMS(Int)= 0.00000281 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86177 0.00041 0.00003 0.00053 0.00056 2.86232 R2 2.92551 0.00009 -0.00001 -0.00068 -0.00069 2.92482 R3 2.06747 0.00022 -0.00002 0.00063 0.00061 2.06808 R4 2.06316 -0.00035 0.00004 0.00001 0.00005 2.06321 R5 2.66315 0.00154 -0.00002 0.00004 0.00002 2.66317 R6 2.64419 -0.00029 -0.00002 -0.00126 -0.00128 2.64291 R7 2.65019 -0.00066 -0.00004 -0.00219 -0.00223 2.64796 R8 2.85112 0.00009 0.00002 -0.00218 -0.00216 2.84896 R9 2.61757 0.00006 0.00003 0.00060 0.00063 2.61820 R10 2.04491 0.00016 -0.00000 0.00077 0.00077 2.04569 R11 2.62748 -0.00050 -0.00000 -0.00048 -0.00048 2.62700 R12 2.04711 -0.00001 -0.00000 -0.00001 -0.00001 2.04710 R13 2.62256 0.00033 0.00002 0.00122 0.00124 2.62380 R14 2.04798 0.00000 -0.00000 -0.00008 -0.00009 2.04789 R15 2.04911 -0.00006 0.00000 -0.00004 -0.00003 2.04908 R16 2.29743 -0.00052 -0.00001 -0.00101 -0.00102 2.29642 R17 2.86481 0.00091 -0.00002 0.00266 0.00264 2.86745 R18 2.06342 -0.00033 0.00006 0.00110 0.00117 2.06458 R19 2.06237 0.00014 -0.00004 -0.00051 -0.00055 2.06182 R20 2.05753 0.00006 -0.00001 0.00022 0.00022 2.05774 R21 2.89628 -0.00031 0.00002 -0.00072 -0.00071 2.89558 R22 2.89416 0.00046 -0.00003 0.00101 0.00098 2.89515 R23 2.07101 -0.00001 -0.00001 0.00056 0.00056 2.07156 R24 2.06237 -0.00003 -0.00001 -0.00004 -0.00004 2.06233 R25 2.06901 -0.00003 0.00000 -0.00002 -0.00002 2.06899 R26 2.06470 0.00001 0.00000 -0.00002 -0.00002 2.06468 R27 2.06638 -0.00003 0.00000 -0.00006 -0.00005 2.06633 R28 2.06457 0.00005 -0.00000 0.00011 0.00010 2.06467 R29 2.06848 -0.00004 -0.00000 -0.00005 -0.00006 2.06842 A1 2.00837 0.00034 0.00014 0.00097 0.00111 2.00948 A2 1.88766 -0.00014 0.00001 0.00110 0.00111 1.88877 A3 1.92735 0.00016 -0.00011 0.00050 0.00039 1.92774 A4 1.88424 -0.00006 -0.00005 0.00131 0.00126 1.88550 A5 1.90277 -0.00030 0.00001 -0.00259 -0.00258 1.90019 A6 1.84595 -0.00004 -0.00001 -0.00143 -0.00144 1.84451 A7 2.16544 0.00126 -0.00015 -0.00246 -0.00262 2.16282 A8 2.05955 -0.00086 0.00014 0.00344 0.00357 2.06312 A9 2.05595 -0.00040 0.00000 -0.00063 -0.00063 2.05532 A10 2.08683 -0.00022 0.00002 0.00216 0.00218 2.08901 A11 2.19956 0.00124 -0.00013 -0.00270 -0.00284 2.19672 A12 1.99675 -0.00102 0.00011 0.00061 0.00070 1.99745 A13 2.12056 0.00038 -0.00002 -0.00144 -0.00146 2.11910 A14 2.06101 -0.00032 0.00005 0.00038 0.00043 2.06145 A15 2.10158 -0.00006 -0.00003 0.00105 0.00102 2.10261 A16 2.08071 -0.00002 0.00000 0.00001 0.00001 2.08072 A17 2.09827 -0.00009 -0.00003 -0.00054 -0.00056 2.09771 A18 2.10421 0.00011 0.00003 0.00052 0.00055 2.10476 A19 2.08905 0.00000 -0.00001 0.00068 0.00068 2.08973 A20 2.10115 0.00005 0.00002 -0.00019 -0.00016 2.10099 A21 2.09293 -0.00005 -0.00002 -0.00050 -0.00051 2.09242 A22 2.13265 0.00025 -0.00000 -0.00085 -0.00085 2.13179 A23 2.06893 -0.00005 0.00001 0.00069 0.00070 2.06963 A24 2.08157 -0.00020 -0.00001 0.00016 0.00015 2.08172 A25 2.08692 -0.00076 0.00008 -0.00142 -0.00134 2.08558 A26 2.10661 0.00127 -0.00018 -0.00286 -0.00305 2.10356 A27 2.08683 -0.00051 0.00009 0.00437 0.00446 2.09128 A28 1.92935 0.00043 -0.00017 -0.00262 -0.00280 1.92655 A29 1.95156 0.00005 0.00015 0.00440 0.00455 1.95611 A30 1.88711 -0.00020 0.00004 -0.00048 -0.00045 1.88666 A31 1.88209 0.00001 -0.00003 0.00081 0.00079 1.88287 A32 1.88800 -0.00025 -0.00005 -0.00330 -0.00335 1.88465 A33 1.92497 -0.00005 0.00006 0.00092 0.00098 1.92595 A34 1.95220 0.00036 -0.00002 0.00094 0.00092 1.95312 A35 1.92158 -0.00014 -0.00010 0.00008 -0.00002 1.92156 A36 1.88787 -0.00006 0.00012 0.00034 0.00046 1.88833 A37 1.93580 -0.00013 0.00004 0.00030 0.00034 1.93614 A38 1.87900 -0.00015 0.00004 -0.00122 -0.00119 1.87782 A39 1.88502 0.00011 -0.00008 -0.00052 -0.00059 1.88442 A40 1.95183 0.00000 -0.00001 -0.00036 -0.00037 1.95146 A41 1.93401 -0.00005 0.00001 -0.00020 -0.00018 1.93383 A42 1.93278 -0.00005 0.00001 -0.00010 -0.00009 1.93269 A43 1.88253 0.00005 -0.00002 0.00029 0.00028 1.88280 A44 1.88146 0.00002 0.00001 0.00024 0.00025 1.88171 A45 1.87851 0.00003 -0.00002 0.00017 0.00015 1.87866 A46 1.95010 -0.00005 -0.00001 -0.00044 -0.00045 1.94965 A47 1.93792 0.00014 -0.00002 0.00073 0.00071 1.93863 A48 1.93515 0.00002 0.00002 0.00026 0.00028 1.93542 A49 1.88161 -0.00005 -0.00000 -0.00025 -0.00026 1.88136 A50 1.87798 -0.00001 0.00001 -0.00021 -0.00020 1.87777 A51 1.87812 -0.00006 0.00001 -0.00011 -0.00011 1.87802 D1 1.19739 0.00009 -0.00051 -0.02234 -0.02285 1.17454 D2 -1.87048 -0.00010 -0.00032 -0.02812 -0.02844 -1.89891 D3 -2.97790 0.00014 -0.00047 -0.01920 -0.01967 -2.99757 D4 0.23742 -0.00005 -0.00028 -0.02498 -0.02526 0.21216 D5 -0.96564 0.00010 -0.00054 -0.02002 -0.02055 -0.98619 D6 2.24968 -0.00009 -0.00035 -0.02579 -0.02614 2.22354 D7 1.08905 -0.00008 0.00008 -0.00713 -0.00704 1.08200 D8 -3.03345 -0.00009 0.00005 -0.00602 -0.00597 -3.03942 D9 -0.97737 -0.00007 -0.00003 -0.00640 -0.00642 -0.98380 D10 -1.02072 -0.00008 0.00001 -0.01014 -0.01014 -1.03085 D11 1.13997 -0.00010 -0.00002 -0.00904 -0.00906 1.13091 D12 -3.08714 -0.00008 -0.00010 -0.00941 -0.00951 -3.09665 D13 -3.01819 0.00015 0.00004 -0.00783 -0.00779 -3.02597 D14 -0.85750 0.00013 0.00001 -0.00672 -0.00671 -0.86421 D15 1.19858 0.00015 -0.00007 -0.00710 -0.00717 1.19141 D16 -3.04851 -0.00011 0.00033 -0.00052 -0.00017 -3.04868 D17 0.08168 0.00017 0.00026 0.00669 0.00695 0.08863 D18 0.01949 0.00006 0.00015 0.00541 0.00556 0.02505 D19 -3.13350 0.00034 0.00008 0.01261 0.01269 -3.12082 D20 3.08272 0.00012 -0.00018 0.00111 0.00094 3.08367 D21 -0.05069 0.00009 -0.00010 0.00161 0.00152 -0.04917 D22 0.01016 -0.00013 -0.00000 -0.00420 -0.00420 0.00596 D23 -3.12325 -0.00016 0.00008 -0.00370 -0.00363 -3.12687 D24 -0.03736 0.00005 -0.00018 -0.00287 -0.00305 -0.04041 D25 3.11223 0.00006 -0.00013 -0.00238 -0.00251 3.10971 D26 3.11436 -0.00022 -0.00012 -0.00925 -0.00937 3.10499 D27 -0.01924 -0.00021 -0.00006 -0.00876 -0.00883 -0.02807 D28 -2.50739 -0.00012 0.00002 0.04499 0.04501 -2.46237 D29 0.71537 -0.00002 0.00029 0.04357 0.04387 0.75924 D30 0.62331 0.00016 -0.00006 0.05189 0.05183 0.67514 D31 -2.43712 0.00025 0.00022 0.05046 0.05068 -2.38644 D32 0.02467 -0.00009 0.00006 -0.00114 -0.00109 0.02358 D33 -3.11868 -0.00005 0.00007 -0.00050 -0.00044 -3.11911 D34 -3.12510 -0.00010 0.00000 -0.00163 -0.00164 -3.12674 D35 0.01474 -0.00006 0.00001 -0.00100 -0.00099 0.01375 D36 0.00534 0.00003 0.00010 0.00239 0.00249 0.00783 D37 3.13560 0.00011 -0.00000 0.00272 0.00272 3.13832 D38 -3.13450 -0.00001 0.00009 0.00176 0.00184 -3.13266 D39 -0.00424 0.00007 -0.00001 0.00209 0.00208 -0.00216 D40 -0.02294 0.00008 -0.00013 0.00032 0.00020 -0.02274 D41 3.11042 0.00012 -0.00020 -0.00018 -0.00038 3.11004 D42 3.12994 0.00000 -0.00003 -0.00001 -0.00004 3.12990 D43 -0.01989 0.00004 -0.00011 -0.00051 -0.00062 -0.02051 D44 -1.47063 -0.00051 -0.00085 -0.06443 -0.06528 -1.53591 D45 0.62646 -0.00017 -0.00091 -0.06225 -0.06316 0.56330 D46 2.74890 -0.00033 -0.00072 -0.05864 -0.05936 2.68954 D47 1.75212 -0.00040 -0.00058 -0.06559 -0.06616 1.68596 D48 -2.43397 -0.00006 -0.00063 -0.06341 -0.06405 -2.49801 D49 -0.31153 -0.00022 -0.00044 -0.05980 -0.06024 -0.37177 D50 -1.01482 -0.00005 -0.00017 -0.00242 -0.00259 -1.01741 D51 1.08620 -0.00002 -0.00019 -0.00242 -0.00261 1.08359 D52 -3.11364 -0.00004 -0.00019 -0.00240 -0.00260 -3.11624 D53 3.11569 -0.00003 -0.00006 -0.00341 -0.00348 3.11221 D54 -1.06647 0.00000 -0.00008 -0.00342 -0.00350 -1.06997 D55 1.01687 -0.00002 -0.00008 -0.00340 -0.00348 1.01338 D56 1.05687 -0.00000 -0.00002 -0.00222 -0.00224 1.05463 D57 -3.12529 0.00003 -0.00003 -0.00223 -0.00226 -3.12755 D58 -1.04195 0.00001 -0.00004 -0.00221 -0.00224 -1.04420 D59 1.02094 -0.00014 -0.00002 -0.00493 -0.00496 1.01598 D60 3.12232 -0.00014 -0.00005 -0.00505 -0.00510 3.11722 D61 -1.07392 -0.00011 -0.00004 -0.00454 -0.00458 -1.07850 D62 -3.09206 0.00013 -0.00009 -0.00346 -0.00355 -3.09561 D63 -0.99068 0.00013 -0.00012 -0.00358 -0.00370 -0.99438 D64 1.09627 0.00016 -0.00011 -0.00307 -0.00318 1.09309 D65 -1.03690 -0.00006 -0.00007 -0.00508 -0.00515 -1.04205 D66 1.06448 -0.00006 -0.00009 -0.00520 -0.00530 1.05918 D67 -3.13176 -0.00003 -0.00009 -0.00469 -0.00478 -3.13654 Item Value Threshold Converged? Maximum Force 0.001543 0.000450 NO RMS Force 0.000323 0.000300 NO Maximum Displacement 0.135586 0.001800 NO RMS Displacement 0.028451 0.001200 NO Predicted change in Energy=-6.533550D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.129492 -0.035982 -0.094522 2 6 0 -0.079164 0.041538 1.417331 3 6 0 1.090602 -0.161188 2.176700 4 6 0 1.015396 -0.179347 3.575804 5 6 0 -0.180846 0.045356 4.237699 6 6 0 -1.335708 0.265933 3.495980 7 6 0 -1.276981 0.248879 2.108874 8 1 0 -2.187503 0.392449 1.537826 9 1 0 -2.282052 0.440647 3.994286 10 1 0 -0.212250 0.047387 5.320519 11 1 0 1.924294 -0.366981 4.133091 12 6 0 2.476620 -0.375386 1.623579 13 8 0 3.216592 -1.177768 2.157775 14 6 0 2.987798 0.474113 0.474877 15 1 0 2.713117 0.024752 -0.482333 16 1 0 2.579536 1.485617 0.499539 17 1 0 4.074766 0.502984 0.533105 18 6 0 0.110926 -1.444671 -0.688927 19 6 0 -0.959408 -2.444942 -0.239808 20 1 0 -1.000600 -2.533970 0.847109 21 1 0 -1.950241 -2.137362 -0.589621 22 1 0 -0.757229 -3.437599 -0.649066 23 6 0 0.179936 -1.366336 -2.217411 24 1 0 0.971464 -0.690387 -2.552396 25 1 0 0.373963 -2.349437 -2.652834 26 1 0 -0.764655 -1.001020 -2.632568 27 1 0 1.078581 -1.809170 -0.324934 28 1 0 -1.116141 0.305998 -0.422001 29 1 0 0.585895 0.660533 -0.536256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514676 0.000000 3 C 2.581231 1.409287 0.000000 4 C 3.847417 2.430197 1.401242 0.000000 5 C 4.333289 2.822203 2.430423 1.385493 0.000000 6 C 3.799713 2.439270 2.794621 2.394230 1.390146 7 C 2.500567 1.398567 2.403790 2.755042 2.403087 8 H 2.661489 2.140736 3.385357 3.839123 3.381783 9 H 4.645325 3.413605 3.878223 3.381225 2.151876 10 H 5.416315 3.905460 3.409475 2.145356 1.083277 11 H 4.711721 3.399425 2.136554 1.082530 2.147692 12 C 3.139887 2.597768 1.507604 2.446383 3.751369 13 O 4.191992 3.591235 2.356614 2.802305 4.167097 14 C 3.209659 3.237530 2.626626 3.732711 4.937911 15 H 2.869584 3.377253 3.120510 4.403679 5.536618 16 H 3.163385 3.161707 2.782402 3.831716 4.864966 17 H 4.284879 4.271993 3.470989 4.368448 5.660713 18 C 1.547748 2.584816 3.289211 4.539498 5.155284 19 C 2.552049 3.115048 3.906096 4.857126 5.182259 20 H 2.808103 2.794180 3.430894 4.129681 4.338319 21 H 2.824190 3.503768 4.561197 5.475363 5.585520 22 H 3.503222 4.102945 4.704710 5.622093 6.028570 23 C 2.524330 3.906481 4.646494 5.972293 6.617513 24 H 2.771550 4.171122 4.760104 6.149628 6.926364 25 H 3.485756 4.742186 5.350365 6.626965 7.315893 26 H 2.788621 4.237748 5.222677 6.510577 6.973973 27 H 2.157944 2.793024 2.995691 4.228011 5.083605 28 H 1.094381 2.128005 3.441108 4.556474 4.759781 29 H 1.091806 2.154520 2.879250 4.218875 4.874113 6 7 8 9 10 6 C 0.000000 7 C 1.388453 0.000000 8 H 2.139142 1.084324 0.000000 9 H 1.083698 2.145162 2.458752 0.000000 10 H 2.153802 3.389530 4.281291 2.489503 0.000000 11 H 3.381436 3.837305 4.921282 4.285426 2.479215 12 C 4.295465 3.835980 4.727681 5.378765 4.590874 13 O 4.959687 4.714861 5.661639 6.018897 4.822956 14 C 5.278552 4.572638 5.283964 6.337088 5.822598 15 H 5.681384 4.762927 5.313409 6.720476 6.498567 16 H 5.078919 4.358004 4.999771 6.077849 5.753644 17 H 6.173172 5.584695 6.343319 7.238287 6.442469 18 C 4.746826 3.552758 3.690016 5.586882 6.200332 19 C 4.631043 3.588013 3.566370 5.291840 6.138989 20 H 3.868885 3.068010 3.232609 4.516103 5.224585 21 H 4.779709 3.664601 3.313951 5.269577 6.536321 22 H 5.588577 4.633195 4.636534 6.239118 6.933835 23 C 6.132236 4.842341 4.774924 6.921832 7.679375 24 H 6.543733 5.259768 5.280295 7.397543 7.995516 25 H 6.897177 5.670161 5.625005 7.682655 8.346422 26 H 6.284137 4.930112 4.621519 6.949539 8.040889 27 H 4.973352 3.963289 4.357098 5.917025 6.081462 28 H 3.924333 2.536624 2.235221 4.569581 5.818972 29 H 4.484104 3.261362 3.473532 5.366496 5.942625 11 12 13 14 15 11 H 0.000000 12 C 2.569588 0.000000 13 O 2.495853 1.215212 0.000000 14 C 3.901412 1.517389 2.369221 0.000000 15 H 4.698705 2.156596 2.944437 1.092531 0.000000 16 H 4.130879 2.176555 3.201439 1.091067 1.765232 17 H 4.282671 2.124792 2.490170 1.088910 1.764627 18 C 5.263229 3.476717 4.221387 3.648639 2.995544 19 C 5.635238 4.422845 4.979268 4.961057 4.432341 20 H 4.903930 4.165747 4.619723 5.009436 4.701720 21 H 6.360054 5.253562 5.930022 5.686579 5.141318 22 H 6.283970 4.999984 5.364367 5.530819 4.904994 23 C 6.661109 4.583661 5.329079 4.303458 3.370850 24 H 6.760785 4.450111 5.240596 3.819168 2.798203 25 H 7.237572 5.158077 5.709230 4.958542 3.977372 26 H 7.307982 5.386286 6.231288 5.090495 4.215521 27 H 4.761211 2.794092 3.336705 3.081913 2.461656 28 H 5.517791 4.190062 5.256366 4.204161 3.840047 29 H 4.964866 3.051697 4.190193 2.612715 2.220855 16 17 18 19 20 16 H 0.000000 17 H 1.789527 0.000000 18 C 4.011617 4.582440 0.000000 19 C 5.340416 5.884775 1.532274 0.000000 20 H 5.394002 5.922925 2.186657 1.091335 0.000000 21 H 5.901790 6.673279 2.176716 1.094863 1.767289 22 H 6.057338 6.346172 2.174176 1.092582 1.764742 23 C 4.612324 5.121465 1.532045 2.524363 3.485444 24 H 4.078627 4.535961 2.186775 3.486371 4.341022 25 H 5.432278 5.655304 2.178238 2.758567 3.764715 26 H 5.213163 5.975242 2.177432 2.801453 3.809693 27 H 3.713252 3.880646 1.096224 2.136551 2.494397 28 H 3.987326 5.281719 2.154481 2.761418 3.112782 29 H 2.393373 3.652475 2.163513 3.481353 3.825639 21 22 23 24 25 21 H 0.000000 22 H 1.765623 0.000000 23 C 2.789594 2.761904 0.000000 24 H 3.805598 3.762740 1.093452 0.000000 25 H 3.115083 2.545344 1.092578 1.766222 0.000000 26 H 2.621168 3.141855 1.094561 1.765511 1.764961 27 H 3.058027 2.475285 2.141292 2.494942 2.491484 28 H 2.587243 3.767611 2.774890 3.144751 3.774700 29 H 3.776645 4.314092 2.664448 2.457329 3.685748 26 27 28 29 26 H 0.000000 27 H 3.061993 0.000000 28 H 2.591997 3.049617 0.000000 29 H 2.996543 2.527217 1.742320 0.000000 Stoichiometry C12H16O Framework group C1[X(C12H16O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.176429 -0.554187 -0.878490 2 6 0 -0.297116 -0.610316 -0.532433 3 6 0 -1.031220 0.486456 -0.038191 4 6 0 -2.363154 0.307920 0.358741 5 6 0 -2.996082 -0.918109 0.232862 6 6 0 -2.284695 -2.000274 -0.272466 7 6 0 -0.953519 -1.841122 -0.633632 8 1 0 -0.397323 -2.697143 -0.999190 9 1 0 -2.760284 -2.968507 -0.376101 10 1 0 -4.032861 -1.028646 0.526731 11 1 0 -2.893738 1.160708 0.762604 12 6 0 -0.515711 1.894063 0.122320 13 8 0 -0.842997 2.543734 1.095742 14 6 0 0.320042 2.537808 -0.968358 15 1 0 1.378110 2.307758 -0.822775 16 1 0 0.035260 2.189848 -1.962466 17 1 0 0.197627 3.617364 -0.895581 18 6 0 2.127529 -0.355219 0.326227 19 6 0 2.034646 -1.513310 1.325258 20 1 0 1.019953 -1.639318 1.706747 21 1 0 2.337200 -2.455729 0.857251 22 1 0 2.693888 -1.341189 2.179370 23 6 0 3.566966 -0.169779 -0.164482 24 1 0 3.656240 0.683055 -0.842968 25 1 0 4.249053 -0.003286 0.672634 26 1 0 3.913504 -1.057931 -0.702218 27 1 0 1.828562 0.559694 0.850878 28 1 0 1.447722 -1.492030 -1.372982 29 1 0 1.366366 0.231899 -1.611997 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9765738 0.6744513 0.4704544 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 447 symmetry adapted basis functions of A symmetry. 447 basis functions, 674 primitive gaussians, 473 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 786.0629402892 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 447 RedAO= T EigKep= 1.54D-06 NBF= 447 NBsUse= 446 1.00D-06 EigRej= 6.27D-07 NBFU= 446 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146500/Gau-2732612.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999977 0.002026 -0.002540 0.005955 Ang= 0.78 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -542.306084368 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000159566 0.000214816 0.000061115 2 6 -0.000629866 0.000098253 -0.000299371 3 6 0.000584380 -0.000359967 0.000899931 4 6 0.000028007 0.000170192 -0.000475497 5 6 -0.000522300 0.000177733 0.000004360 6 6 0.000184079 -0.000112922 0.000452668 7 6 0.000258022 -0.000125729 -0.000324446 8 1 -0.000012595 0.000047387 0.000077903 9 1 -0.000026043 0.000059440 -0.000016593 10 1 0.000006247 -0.000075147 -0.000003629 11 1 -0.000056820 0.000042711 0.000000055 12 6 -0.000522726 -0.000161832 0.000526151 13 8 0.000442564 0.000248122 -0.000500076 14 6 -0.000241235 -0.000263468 -0.000712763 15 1 0.000473382 -0.000070925 0.000289128 16 1 -0.000035010 0.000054333 0.000088255 17 1 0.000122834 0.000131028 0.000073693 18 6 -0.000261198 -0.000083849 0.000225946 19 6 0.000108746 0.000009288 -0.000102232 20 1 0.000012789 -0.000029396 -0.000003402 21 1 -0.000007844 -0.000004230 0.000005512 22 1 0.000012347 -0.000004968 -0.000010584 23 6 0.000011633 -0.000000410 -0.000179421 24 1 -0.000001072 0.000000470 0.000023822 25 1 0.000004126 0.000003892 -0.000012830 26 1 -0.000002580 -0.000018619 0.000011616 27 1 -0.000200998 0.000066694 -0.000042372 28 1 -0.000038590 0.000029763 0.000030508 29 1 0.000150155 -0.000042659 -0.000087450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000899931 RMS 0.000245017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000890210 RMS 0.000168132 Search for a local minimum. Step number 13 out of a maximum of 157 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 9 11 12 13 DE= -6.78D-05 DEPred=-6.53D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.95D-01 DXNew= 1.4423D+00 5.8483D-01 Trust test= 1.04D+00 RLast= 1.95D-01 DXMaxT set to 8.58D-01 ITU= 1 1 1 1 -1 1 1 0 0 0 -1 0 0 Eigenvalues --- 0.00191 0.00277 0.00343 0.00349 0.00639 Eigenvalues --- 0.01099 0.01561 0.02083 0.02143 0.02179 Eigenvalues --- 0.02209 0.02233 0.02253 0.02265 0.02686 Eigenvalues --- 0.03507 0.03698 0.04741 0.04844 0.05232 Eigenvalues --- 0.05413 0.05418 0.05514 0.05554 0.06221 Eigenvalues --- 0.06879 0.07274 0.09738 0.13826 0.14210 Eigenvalues --- 0.15808 0.15989 0.15999 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16008 0.16036 0.16047 Eigenvalues --- 0.16188 0.16493 0.16758 0.17482 0.21452 Eigenvalues --- 0.22077 0.22307 0.24512 0.24767 0.25674 Eigenvalues --- 0.27180 0.28619 0.29246 0.29657 0.30096 Eigenvalues --- 0.31766 0.33591 0.34118 0.34202 0.34213 Eigenvalues --- 0.34456 0.34459 0.34527 0.34559 0.34611 Eigenvalues --- 0.34803 0.34960 0.35268 0.35520 0.35539 Eigenvalues --- 0.35617 0.35694 0.36302 0.38080 0.42045 Eigenvalues --- 0.44628 0.46378 0.47019 0.48023 0.57797 Eigenvalues --- 0.97091 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 RFO step: Lambda=-7.77752701D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.33973 -0.33973 Iteration 1 RMS(Cart)= 0.01959350 RMS(Int)= 0.00046168 Iteration 2 RMS(Cart)= 0.00049140 RMS(Int)= 0.00000245 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86232 0.00008 0.00019 0.00034 0.00053 2.86285 R2 2.92482 0.00004 -0.00023 -0.00056 -0.00079 2.92403 R3 2.06808 0.00003 0.00021 0.00004 0.00024 2.06832 R4 2.06321 0.00011 0.00002 0.00019 0.00021 2.06342 R5 2.66317 0.00075 0.00001 0.00140 0.00141 2.66458 R6 2.64291 -0.00012 -0.00043 -0.00066 -0.00109 2.64182 R7 2.64796 -0.00022 -0.00076 -0.00116 -0.00192 2.64605 R8 2.84896 0.00032 -0.00073 0.00132 0.00059 2.84955 R9 2.61820 0.00031 0.00021 0.00071 0.00093 2.61913 R10 2.04569 -0.00006 0.00026 0.00002 0.00028 2.04597 R11 2.62700 -0.00040 -0.00016 -0.00076 -0.00092 2.62607 R12 2.04710 -0.00000 -0.00000 -0.00001 -0.00001 2.04708 R13 2.62380 0.00020 0.00042 0.00079 0.00121 2.62501 R14 2.04789 0.00002 -0.00003 0.00001 -0.00002 2.04787 R15 2.04908 -0.00002 -0.00001 -0.00002 -0.00003 2.04904 R16 2.29642 -0.00011 -0.00034 -0.00031 -0.00065 2.29577 R17 2.86745 0.00022 0.00090 0.00084 0.00174 2.86919 R18 2.06458 -0.00034 0.00040 0.00020 0.00060 2.06518 R19 2.06182 0.00007 -0.00019 -0.00044 -0.00063 2.06119 R20 2.05774 0.00013 0.00007 0.00027 0.00035 2.05809 R21 2.89558 -0.00010 -0.00024 -0.00057 -0.00081 2.89477 R22 2.89515 0.00016 0.00033 0.00075 0.00108 2.89623 R23 2.07156 -0.00021 0.00019 0.00005 0.00024 2.07180 R24 2.06233 -0.00000 -0.00001 -0.00000 -0.00002 2.06231 R25 2.06899 0.00000 -0.00001 0.00001 0.00001 2.06900 R26 2.06468 0.00001 -0.00001 0.00003 0.00002 2.06470 R27 2.06633 -0.00001 -0.00002 -0.00001 -0.00003 2.06630 R28 2.06467 0.00000 0.00004 0.00000 0.00004 2.06471 R29 2.06842 -0.00001 -0.00002 -0.00007 -0.00009 2.06833 A1 2.00948 0.00033 0.00038 0.00187 0.00224 2.01172 A2 1.88877 -0.00012 0.00038 -0.00092 -0.00055 1.88822 A3 1.92774 -0.00005 0.00013 0.00111 0.00124 1.92898 A4 1.88550 -0.00015 0.00043 -0.00083 -0.00040 1.88510 A5 1.90019 -0.00010 -0.00088 -0.00100 -0.00187 1.89832 A6 1.84451 0.00008 -0.00049 -0.00046 -0.00095 1.84357 A7 2.16282 0.00036 -0.00089 0.00040 -0.00050 2.16233 A8 2.06312 -0.00026 0.00121 -0.00015 0.00106 2.06418 A9 2.05532 -0.00009 -0.00021 -0.00026 -0.00047 2.05485 A10 2.08901 -0.00025 0.00074 -0.00040 0.00034 2.08934 A11 2.19672 0.00001 -0.00096 -0.00039 -0.00137 2.19535 A12 1.99745 0.00024 0.00024 0.00080 0.00103 1.99848 A13 2.11910 0.00021 -0.00050 0.00065 0.00016 2.11926 A14 2.06145 -0.00007 0.00015 -0.00114 -0.00099 2.06046 A15 2.10261 -0.00014 0.00035 0.00048 0.00083 2.10344 A16 2.08072 0.00002 0.00000 -0.00010 -0.00010 2.08062 A17 2.09771 -0.00003 -0.00019 -0.00069 -0.00089 2.09682 A18 2.10476 0.00001 0.00019 0.00080 0.00098 2.10574 A19 2.08973 -0.00004 0.00023 -0.00034 -0.00012 2.08961 A20 2.10099 0.00006 -0.00005 0.00086 0.00080 2.10179 A21 2.09242 -0.00001 -0.00017 -0.00050 -0.00068 2.09175 A22 2.13179 0.00017 -0.00029 0.00049 0.00020 2.13200 A23 2.06963 -0.00000 0.00024 0.00038 0.00062 2.07026 A24 2.08172 -0.00016 0.00005 -0.00087 -0.00082 2.08091 A25 2.08558 0.00068 -0.00046 0.00201 0.00156 2.08714 A26 2.10356 0.00021 -0.00104 0.00048 -0.00055 2.10300 A27 2.09128 -0.00089 0.00151 -0.00240 -0.00089 2.09039 A28 1.92655 0.00009 -0.00095 -0.00054 -0.00149 1.92506 A29 1.95611 -0.00008 0.00155 0.00191 0.00346 1.95957 A30 1.88666 -0.00004 -0.00015 -0.00126 -0.00142 1.88525 A31 1.88287 0.00019 0.00027 0.00204 0.00230 1.88518 A32 1.88465 -0.00012 -0.00114 -0.00100 -0.00215 1.88250 A33 1.92595 -0.00004 0.00033 -0.00126 -0.00093 1.92501 A34 1.95312 0.00021 0.00031 0.00092 0.00123 1.95435 A35 1.92156 -0.00008 -0.00001 -0.00106 -0.00107 1.92049 A36 1.88833 -0.00005 0.00016 0.00068 0.00084 1.88917 A37 1.93614 -0.00008 0.00011 0.00045 0.00056 1.93670 A38 1.87782 -0.00005 -0.00040 -0.00072 -0.00113 1.87669 A39 1.88442 0.00005 -0.00020 -0.00028 -0.00049 1.88394 A40 1.95146 0.00002 -0.00012 -0.00024 -0.00037 1.95110 A41 1.93383 0.00002 -0.00006 0.00047 0.00041 1.93424 A42 1.93269 -0.00003 -0.00003 -0.00035 -0.00038 1.93231 A43 1.88280 -0.00000 0.00009 -0.00000 0.00009 1.88290 A44 1.88171 -0.00001 0.00008 0.00020 0.00028 1.88199 A45 1.87866 0.00000 0.00005 -0.00006 -0.00001 1.87865 A46 1.94965 -0.00003 -0.00015 -0.00026 -0.00041 1.94924 A47 1.93863 0.00003 0.00024 0.00018 0.00042 1.93905 A48 1.93542 -0.00001 0.00009 0.00009 0.00018 1.93561 A49 1.88136 0.00000 -0.00009 -0.00001 -0.00010 1.88126 A50 1.87777 0.00002 -0.00007 0.00002 -0.00005 1.87773 A51 1.87802 -0.00001 -0.00004 -0.00003 -0.00006 1.87795 D1 1.17454 0.00024 -0.00776 0.00920 0.00143 1.17597 D2 -1.89891 0.00011 -0.00966 0.00949 -0.00017 -1.89908 D3 -2.99757 0.00017 -0.00668 0.00868 0.00200 -2.99557 D4 0.21216 0.00005 -0.00858 0.00898 0.00040 0.21256 D5 -0.98619 0.00017 -0.00698 0.00821 0.00122 -0.98496 D6 2.22354 0.00004 -0.00888 0.00850 -0.00038 2.22316 D7 1.08200 -0.00002 -0.00239 -0.00828 -0.01067 1.07133 D8 -3.03942 -0.00004 -0.00203 -0.00783 -0.00986 -3.04927 D9 -0.98380 -0.00005 -0.00218 -0.00837 -0.01055 -0.99434 D10 -1.03085 0.00003 -0.00344 -0.00771 -0.01116 -1.04201 D11 1.13091 0.00000 -0.00308 -0.00726 -0.01034 1.12057 D12 -3.09665 -0.00001 -0.00323 -0.00780 -0.01103 -3.10769 D13 -3.02597 0.00007 -0.00265 -0.00623 -0.00888 -3.03485 D14 -0.86421 0.00005 -0.00228 -0.00578 -0.00806 -0.87227 D15 1.19141 0.00004 -0.00243 -0.00632 -0.00875 1.18266 D16 -3.04868 -0.00018 -0.00006 -0.00088 -0.00093 -3.04961 D17 0.08863 0.00003 0.00236 0.00508 0.00745 0.09608 D18 0.02505 -0.00007 0.00189 -0.00117 0.00072 0.02577 D19 -3.12082 0.00015 0.00431 0.00479 0.00910 -3.11172 D20 3.08367 0.00012 0.00032 0.00017 0.00049 3.08416 D21 -0.04917 0.00008 0.00052 -0.00121 -0.00069 -0.04986 D22 0.00596 -0.00001 -0.00143 0.00042 -0.00101 0.00496 D23 -3.12687 -0.00005 -0.00123 -0.00096 -0.00219 -3.12906 D24 -0.04041 0.00010 -0.00104 0.00186 0.00082 -0.03958 D25 3.10971 0.00008 -0.00085 0.00194 0.00109 3.11081 D26 3.10499 -0.00008 -0.00318 -0.00345 -0.00664 3.09836 D27 -0.02807 -0.00011 -0.00300 -0.00336 -0.00637 -0.03444 D28 -2.46237 -0.00035 0.01529 -0.04185 -0.02655 -2.48892 D29 0.75924 -0.00025 0.01490 -0.04310 -0.02819 0.73104 D30 0.67514 -0.00015 0.01761 -0.03616 -0.01856 0.65658 D31 -2.38644 -0.00005 0.01722 -0.03741 -0.02020 -2.40664 D32 0.02358 -0.00006 -0.00037 -0.00172 -0.00209 0.02149 D33 -3.11911 -0.00006 -0.00015 -0.00256 -0.00271 -3.12183 D34 -3.12674 -0.00004 -0.00056 -0.00182 -0.00238 -3.12912 D35 0.01375 -0.00004 -0.00034 -0.00266 -0.00300 0.01075 D36 0.00783 -0.00001 0.00085 0.00094 0.00179 0.00961 D37 3.13832 0.00005 0.00093 0.00219 0.00312 3.14144 D38 -3.13266 -0.00001 0.00063 0.00179 0.00241 -3.13025 D39 -0.00216 0.00005 0.00071 0.00304 0.00374 0.00158 D40 -0.02274 0.00005 0.00007 -0.00031 -0.00024 -0.02298 D41 3.11004 0.00009 -0.00013 0.00109 0.00096 3.11100 D42 3.12990 -0.00001 -0.00001 -0.00155 -0.00157 3.12833 D43 -0.02051 0.00002 -0.00021 -0.00016 -0.00037 -0.02088 D44 -1.53591 -0.00031 -0.02218 -0.02243 -0.04460 -1.58051 D45 0.56330 -0.00006 -0.02146 -0.01894 -0.04040 0.52290 D46 2.68954 -0.00019 -0.02017 -0.02017 -0.04034 2.64921 D47 1.68596 -0.00029 -0.02248 -0.02389 -0.04636 1.63960 D48 -2.49801 -0.00004 -0.02176 -0.02040 -0.04216 -2.54017 D49 -0.37177 -0.00016 -0.02047 -0.02163 -0.04209 -0.41386 D50 -1.01741 -0.00004 -0.00088 -0.00309 -0.00397 -1.02138 D51 1.08359 -0.00002 -0.00089 -0.00293 -0.00382 1.07977 D52 -3.11624 -0.00002 -0.00088 -0.00294 -0.00382 -3.12006 D53 3.11221 -0.00001 -0.00118 -0.00270 -0.00388 3.10833 D54 -1.06997 0.00000 -0.00119 -0.00255 -0.00374 -1.07371 D55 1.01338 0.00000 -0.00118 -0.00255 -0.00374 1.00965 D56 1.05463 -0.00001 -0.00076 -0.00218 -0.00294 1.05170 D57 -3.12755 0.00001 -0.00077 -0.00202 -0.00279 -3.13034 D58 -1.04420 0.00001 -0.00076 -0.00202 -0.00279 -1.04699 D59 1.01598 -0.00008 -0.00168 -0.00341 -0.00509 1.01089 D60 3.11722 -0.00008 -0.00173 -0.00347 -0.00520 3.11201 D61 -1.07850 -0.00008 -0.00156 -0.00332 -0.00488 -1.08338 D62 -3.09561 0.00007 -0.00121 -0.00268 -0.00388 -3.09949 D63 -0.99438 0.00007 -0.00126 -0.00274 -0.00399 -0.99837 D64 1.09309 0.00007 -0.00108 -0.00259 -0.00367 1.08942 D65 -1.04205 -0.00001 -0.00175 -0.00347 -0.00522 -1.04728 D66 1.05918 -0.00001 -0.00180 -0.00353 -0.00533 1.05384 D67 -3.13654 -0.00000 -0.00162 -0.00339 -0.00501 -3.14155 Item Value Threshold Converged? Maximum Force 0.000890 0.000450 NO RMS Force 0.000168 0.000300 YES Maximum Displacement 0.108471 0.001800 NO RMS Displacement 0.019601 0.001200 NO Predicted change in Energy=-3.945631D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.122093 -0.034237 -0.092359 2 6 0 -0.076692 0.041131 1.420040 3 6 0 1.090880 -0.166145 2.182931 4 6 0 1.012235 -0.185051 3.580820 5 6 0 -0.185385 0.042285 4.240346 6 6 0 -1.337012 0.268713 3.496279 7 6 0 -1.274761 0.252766 2.108673 8 1 0 -2.183453 0.401957 1.536187 9 1 0 -2.283932 0.448460 3.991666 10 1 0 -0.218824 0.040947 5.323099 11 1 0 1.920000 -0.375224 4.139381 12 6 0 2.478904 -0.374409 1.631725 13 8 0 3.229243 -1.159084 2.176866 14 6 0 2.978457 0.460891 0.466398 15 1 0 2.746612 -0.032649 -0.480695 16 1 0 2.529426 1.454733 0.447610 17 1 0 4.061888 0.537331 0.546754 18 6 0 0.113962 -1.441495 -0.690802 19 6 0 -0.952476 -2.443421 -0.237581 20 1 0 -0.983698 -2.537940 0.849197 21 1 0 -1.946415 -2.134016 -0.576821 22 1 0 -0.753992 -3.433864 -0.653972 23 6 0 0.173781 -1.358517 -2.220002 24 1 0 0.960358 -0.677929 -2.557202 25 1 0 0.369877 -2.339301 -2.659751 26 1 0 -0.774671 -0.996198 -2.628811 27 1 0 1.083856 -1.807772 -0.334253 28 1 0 -1.106198 0.313055 -0.422324 29 1 0 0.597336 0.659620 -0.531981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514956 0.000000 3 C 2.581792 1.410033 0.000000 4 C 3.847297 2.430204 1.400227 0.000000 5 C 4.333843 2.822400 2.430072 1.385983 0.000000 6 C 3.800807 2.439461 2.794396 2.394162 1.389658 7 C 2.501112 1.397989 2.403593 2.754859 2.403137 8 H 2.663012 2.140590 3.385598 3.838948 3.381436 9 H 4.646053 3.413369 3.877966 3.381546 2.151911 10 H 5.416844 3.905646 3.408646 2.145255 1.083270 11 H 4.711056 3.399258 2.135147 1.082679 2.148756 12 C 3.139008 2.597799 1.507917 2.446619 3.751929 13 O 4.200728 3.597570 2.357660 2.799098 4.166644 14 C 3.189164 3.227935 2.627281 3.739371 4.942449 15 H 2.894871 3.404304 3.139136 4.418958 5.557917 16 H 3.088552 3.120215 2.776329 3.848086 4.873402 17 H 4.270931 4.258720 3.463935 4.362084 5.650400 18 C 1.547330 2.586538 3.292298 4.542279 5.158239 19 C 2.552409 3.112507 3.901303 4.851856 5.178705 20 H 2.810235 2.792871 3.421715 4.120874 4.335292 21 H 2.823460 3.494936 4.551253 5.462422 5.571589 22 H 3.503166 4.103151 4.704206 5.622081 6.030030 23 C 2.523514 3.907896 4.652810 5.977421 6.620222 24 H 2.767940 4.172646 4.769468 6.157998 6.930952 25 H 3.485234 4.744531 5.356680 6.633110 7.320629 26 H 2.790128 4.237501 5.227057 6.512335 6.972160 27 H 2.158299 2.800510 3.005196 4.238649 5.095158 28 H 1.094509 2.127940 3.441531 4.556427 4.760431 29 H 1.091917 2.155743 2.880317 4.219093 4.875332 6 7 8 9 10 6 C 0.000000 7 C 1.389093 0.000000 8 H 2.139200 1.084306 0.000000 9 H 1.083686 2.145317 2.457973 0.000000 10 H 2.153948 3.390044 4.281447 2.490673 0.000000 11 H 3.381770 3.837271 4.921276 4.286412 2.479709 12 C 4.295508 3.835470 4.727520 5.378759 4.590915 13 O 4.962877 4.720596 5.669621 6.022691 4.819546 14 C 5.276399 4.564016 5.271929 6.334067 5.829795 15 H 5.708163 4.791423 5.344365 6.748322 6.517918 16 H 5.064620 4.321538 4.950209 6.061463 5.772527 17 H 6.157920 5.567800 6.324681 7.221133 6.433069 18 C 4.749925 3.554734 3.692684 5.589931 6.202853 19 C 4.630902 3.588621 3.571797 5.293607 6.134451 20 H 3.874168 3.075556 3.248748 4.525959 5.220296 21 H 4.768084 3.655096 3.309403 5.258723 6.521049 22 H 5.592278 4.636233 4.642594 6.244606 6.934413 23 C 6.132393 4.840655 4.771245 6.920284 7.681862 24 H 6.543598 5.256648 5.273096 7.394717 8.000400 25 H 6.900139 5.671113 5.624935 7.684768 8.350931 26 H 6.279567 4.924811 4.613753 6.942307 8.038502 27 H 4.984513 3.972000 4.365405 5.928419 6.092649 28 H 3.925646 2.537321 2.236996 4.570416 5.819911 29 H 4.485688 3.262412 3.475126 5.367465 5.943975 11 12 13 14 15 11 H 0.000000 12 C 2.569186 0.000000 13 O 2.485965 1.214867 0.000000 14 C 3.912828 1.518310 2.369159 0.000000 15 H 4.705927 2.156568 2.926503 1.092849 0.000000 16 H 4.165251 2.179551 3.211248 1.090736 1.766699 17 H 4.281053 2.124681 2.495674 1.089093 1.763655 18 C 5.265870 3.482206 4.243613 3.628156 2.993299 19 C 5.629063 4.421480 4.996584 4.937898 4.422010 20 H 4.892251 4.157263 4.627399 4.983793 4.686183 21 H 6.347053 5.249509 5.943124 5.663586 5.142907 22 H 6.283450 5.003628 5.390216 5.509584 4.883904 23 C 6.667676 4.595417 5.357991 4.288729 3.376770 24 H 6.771763 4.466007 5.271693 3.809435 2.814067 25 H 7.244908 5.169678 5.741233 4.941515 3.964569 26 H 7.311313 5.396716 6.257187 5.078326 4.235831 27 H 4.771241 2.804596 3.365888 3.062252 2.436651 28 H 5.517315 4.188637 5.264887 4.182832 3.868729 29 H 4.964068 3.048137 4.191954 2.589593 2.258596 16 17 18 19 20 16 H 0.000000 17 H 1.788826 0.000000 18 C 3.939364 4.586221 0.000000 19 C 5.271502 5.885908 1.531846 0.000000 20 H 5.333363 5.916647 2.186012 1.091327 0.000000 21 H 5.827670 6.670699 2.176633 1.094865 1.767344 22 H 5.991051 6.356480 2.173530 1.092591 1.764925 23 C 4.536474 5.134837 1.532617 2.524968 3.485797 24 H 4.004887 4.553119 2.186977 3.486622 4.340801 25 H 5.358549 5.673415 2.179062 2.761588 3.766211 26 H 5.136972 5.985669 2.178035 2.800723 3.810145 27 H 3.653071 3.891575 1.096349 2.135425 2.491682 28 H 3.908705 5.262939 2.153906 2.766932 3.124091 29 H 2.307547 3.630668 2.161842 3.481013 3.825143 21 22 23 24 25 21 H 0.000000 22 H 1.765625 0.000000 23 C 2.792253 2.760485 0.000000 24 H 3.806761 3.762507 1.093438 0.000000 25 H 3.121851 2.546429 1.092598 1.766166 0.000000 26 H 2.622648 3.137298 1.094514 1.765431 1.764901 27 H 3.057420 2.474688 2.141522 2.496658 2.490026 28 H 2.591908 3.770558 2.768419 3.132157 3.770924 29 H 3.778503 4.312492 2.664900 2.454047 3.684111 26 27 28 29 26 H 0.000000 27 H 3.062315 0.000000 28 H 2.587013 3.049918 0.000000 29 H 3.003470 2.522662 1.741884 0.000000 Stoichiometry C12H16O Framework group C1[X(C12H16O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.178255 -0.549111 -0.874696 2 6 0 -0.295738 -0.610159 -0.530153 3 6 0 -1.033436 0.484672 -0.034836 4 6 0 -2.364671 0.303074 0.359461 5 6 0 -2.995198 -0.924524 0.231443 6 6 0 -2.281741 -2.003756 -0.275892 7 6 0 -0.949799 -1.841233 -0.635192 8 1 0 -0.392684 -2.695563 -1.003245 9 1 0 -2.755265 -2.972472 -0.384239 10 1 0 -4.031514 -1.037063 0.526162 11 1 0 -2.897001 1.155145 0.762938 12 6 0 -0.522459 1.895025 0.118854 13 8 0 -0.868277 2.557190 1.076899 14 6 0 0.336129 2.525591 -0.963033 15 1 0 1.394174 2.335653 -0.766103 16 1 0 0.102628 2.136957 -1.955074 17 1 0 0.178875 3.602844 -0.932695 18 6 0 2.130145 -0.351144 0.329025 19 6 0 2.031677 -1.503643 1.333318 20 1 0 1.017254 -1.619620 1.718663 21 1 0 2.325230 -2.450704 0.868955 22 1 0 2.695264 -1.332457 2.184261 23 6 0 3.570559 -0.175009 -0.164025 24 1 0 3.662201 0.671903 -0.849553 25 1 0 4.253997 -0.003939 0.671090 26 1 0 3.913671 -1.068654 -0.694719 27 1 0 1.837090 0.567443 0.850846 28 1 0 1.451857 -1.484881 -1.372115 29 1 0 1.368102 0.239195 -1.606007 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9777679 0.6738952 0.4699828 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 447 symmetry adapted basis functions of A symmetry. 447 basis functions, 674 primitive gaussians, 473 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 786.0950336342 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 447 RedAO= T EigKep= 1.57D-06 NBF= 447 NBsUse= 446 1.00D-06 EigRej= 6.32D-07 NBFU= 446 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146500/Gau-2732612.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999998 0.001287 0.001201 -0.000511 Ang= 0.21 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -542.306128175 A.U. after 10 cycles NFock= 10 Conv=0.81D-08 -V/T= 2.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000110182 0.000534682 -0.000019223 2 6 -0.000056477 -0.000072745 -0.000389585 3 6 0.000797933 0.000004986 -0.000021686 4 6 -0.000102850 0.000029864 0.000182890 5 6 -0.000035373 -0.000047228 0.000078070 6 6 0.000076970 -0.000067955 -0.000030456 7 6 -0.000035579 -0.000053511 -0.000028506 8 1 -0.000012786 0.000003238 0.000020613 9 1 -0.000018955 -0.000016826 0.000031905 10 1 -0.000063330 0.000059315 -0.000000164 11 1 -0.000181580 0.000078734 0.000015851 12 6 -0.001125362 0.000246975 0.000132776 13 8 0.000693001 -0.000056366 -0.000322778 14 6 0.000020320 -0.000286009 -0.000482558 15 1 0.000397436 0.000014738 0.000426616 16 1 0.000130114 0.000049437 0.000152193 17 1 0.000102237 0.000060381 0.000075681 18 6 -0.000065177 -0.000280410 0.000029638 19 6 -0.000060656 -0.000043561 -0.000145123 20 1 -0.000026643 -0.000046288 -0.000006814 21 1 -0.000016258 -0.000016101 0.000015757 22 1 -0.000010208 -0.000023171 0.000016660 23 6 0.000062935 -0.000042122 0.000020299 24 1 0.000006658 0.000000585 0.000023543 25 1 -0.000020440 -0.000006800 0.000040351 26 1 -0.000027264 -0.000000301 0.000041821 27 1 -0.000242854 0.000186159 -0.000039130 28 1 -0.000066251 -0.000065106 0.000100655 29 1 -0.000009381 -0.000144593 0.000080706 ------------------------------------------------------------------- Cartesian Forces: Max 0.001125362 RMS 0.000217984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001253120 RMS 0.000228703 Search for a local minimum. Step number 14 out of a maximum of 157 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 11 12 13 14 DE= -4.38D-05 DEPred=-3.95D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.22D-01 DXNew= 1.4423D+00 3.6483D-01 Trust test= 1.11D+00 RLast= 1.22D-01 DXMaxT set to 8.58D-01 ITU= 1 1 1 1 1 -1 1 1 0 0 0 -1 0 0 Eigenvalues --- 0.00143 0.00302 0.00343 0.00349 0.00653 Eigenvalues --- 0.01131 0.01573 0.02088 0.02145 0.02180 Eigenvalues --- 0.02181 0.02233 0.02246 0.02260 0.02721 Eigenvalues --- 0.03492 0.03661 0.04721 0.04839 0.05270 Eigenvalues --- 0.05413 0.05420 0.05512 0.05553 0.06305 Eigenvalues --- 0.06804 0.07260 0.09757 0.13919 0.14066 Eigenvalues --- 0.15894 0.15981 0.15999 0.16000 0.16000 Eigenvalues --- 0.16001 0.16007 0.16012 0.16037 0.16074 Eigenvalues --- 0.16181 0.16454 0.16823 0.17430 0.20943 Eigenvalues --- 0.22067 0.22358 0.24476 0.24811 0.25677 Eigenvalues --- 0.27255 0.28734 0.29250 0.29674 0.30549 Eigenvalues --- 0.32146 0.33636 0.34126 0.34202 0.34214 Eigenvalues --- 0.34456 0.34460 0.34538 0.34559 0.34605 Eigenvalues --- 0.34800 0.34991 0.35252 0.35517 0.35544 Eigenvalues --- 0.35619 0.35819 0.36235 0.38156 0.42523 Eigenvalues --- 0.45201 0.46460 0.46973 0.47983 0.59863 Eigenvalues --- 0.97479 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 RFO step: Lambda=-3.78788405D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.18338 0.08879 -0.27217 Iteration 1 RMS(Cart)= 0.00898946 RMS(Int)= 0.00007930 Iteration 2 RMS(Cart)= 0.00008511 RMS(Int)= 0.00000219 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86285 -0.00014 0.00025 -0.00051 -0.00026 2.86259 R2 2.92403 0.00019 -0.00033 0.00083 0.00050 2.92453 R3 2.06832 0.00001 0.00021 -0.00002 0.00019 2.06851 R4 2.06342 -0.00013 0.00005 -0.00031 -0.00025 2.06317 R5 2.66458 0.00085 0.00026 0.00148 0.00175 2.66632 R6 2.64182 0.00007 -0.00055 0.00023 -0.00032 2.64150 R7 2.64605 0.00041 -0.00096 0.00082 -0.00013 2.64591 R8 2.84955 0.00020 -0.00048 -0.00003 -0.00051 2.84904 R9 2.61913 0.00002 0.00034 0.00020 0.00055 2.61967 R10 2.04597 -0.00016 0.00026 -0.00041 -0.00015 2.04582 R11 2.62607 -0.00023 -0.00030 -0.00052 -0.00083 2.62525 R12 2.04708 0.00000 -0.00001 -0.00000 -0.00001 2.04708 R13 2.62501 -0.00012 0.00056 -0.00013 0.00043 2.62543 R14 2.04787 0.00003 -0.00003 0.00009 0.00006 2.04793 R15 2.04904 0.00000 -0.00002 -0.00006 -0.00008 2.04896 R16 2.29577 0.00032 -0.00040 0.00032 -0.00007 2.29569 R17 2.86919 -0.00001 0.00104 0.00021 0.00124 2.87043 R18 2.06518 -0.00046 0.00043 -0.00083 -0.00040 2.06479 R19 2.06119 -0.00001 -0.00026 -0.00008 -0.00034 2.06085 R20 2.05809 0.00011 0.00012 0.00031 0.00043 2.05852 R21 2.89477 0.00013 -0.00034 0.00039 0.00005 2.89482 R22 2.89623 -0.00013 0.00047 -0.00043 0.00003 2.89626 R23 2.07180 -0.00029 0.00019 -0.00037 -0.00017 2.07163 R24 2.06231 -0.00000 -0.00001 -0.00002 -0.00004 2.06227 R25 2.06900 0.00001 -0.00001 0.00003 0.00003 2.06902 R26 2.06470 0.00001 -0.00000 0.00003 0.00003 2.06473 R27 2.06630 -0.00000 -0.00002 -0.00003 -0.00005 2.06625 R28 2.06471 -0.00001 0.00004 -0.00005 -0.00002 2.06470 R29 2.06833 0.00001 -0.00003 0.00004 0.00001 2.06834 A1 2.01172 -0.00004 0.00071 -0.00106 -0.00035 2.01138 A2 1.88822 0.00001 0.00020 0.00013 0.00033 1.88855 A3 1.92898 -0.00003 0.00033 -0.00042 -0.00009 1.92890 A4 1.88510 -0.00013 0.00027 0.00050 0.00077 1.88587 A5 1.89832 0.00014 -0.00105 -0.00059 -0.00163 1.89668 A6 1.84357 0.00006 -0.00057 0.00172 0.00116 1.84472 A7 2.16233 0.00094 -0.00080 0.00171 0.00090 2.16323 A8 2.06418 -0.00089 0.00117 -0.00169 -0.00053 2.06365 A9 2.05485 -0.00005 -0.00026 -0.00010 -0.00036 2.05449 A10 2.08934 -0.00049 0.00065 -0.00129 -0.00064 2.08871 A11 2.19535 0.00078 -0.00102 0.00017 -0.00086 2.19449 A12 1.99848 -0.00029 0.00038 0.00112 0.00149 1.99997 A13 2.11926 0.00028 -0.00037 0.00102 0.00065 2.11991 A14 2.06046 -0.00002 -0.00006 0.00069 0.00063 2.06109 A15 2.10344 -0.00025 0.00043 -0.00172 -0.00129 2.10215 A16 2.08062 0.00002 -0.00001 -0.00017 -0.00018 2.08044 A17 2.09682 0.00007 -0.00032 0.00046 0.00014 2.09696 A18 2.10574 -0.00008 0.00033 -0.00029 0.00004 2.10578 A19 2.08961 0.00004 0.00016 -0.00016 0.00000 2.08961 A20 2.10179 -0.00004 0.00010 -0.00005 0.00006 2.10185 A21 2.09175 0.00000 -0.00026 0.00021 -0.00006 2.09169 A22 2.13200 0.00021 -0.00020 0.00073 0.00054 2.13254 A23 2.07026 -0.00008 0.00030 -0.00013 0.00017 2.07043 A24 2.08091 -0.00013 -0.00011 -0.00060 -0.00071 2.08019 A25 2.08714 0.00035 -0.00008 0.00242 0.00234 2.08948 A26 2.10300 0.00090 -0.00093 0.00153 0.00060 2.10360 A27 2.09039 -0.00125 0.00105 -0.00389 -0.00284 2.08756 A28 1.92506 0.00003 -0.00104 0.00046 -0.00058 1.92448 A29 1.95957 -0.00001 0.00187 0.00009 0.00196 1.96152 A30 1.88525 -0.00012 -0.00038 -0.00137 -0.00175 1.88349 A31 1.88518 0.00023 0.00064 0.00266 0.00329 1.88847 A32 1.88250 -0.00007 -0.00131 -0.00036 -0.00168 1.88082 A33 1.92501 -0.00006 0.00010 -0.00151 -0.00142 1.92359 A34 1.95435 0.00015 0.00048 0.00165 0.00213 1.95648 A35 1.92049 0.00002 -0.00020 -0.00020 -0.00040 1.92009 A36 1.88917 -0.00010 0.00028 -0.00157 -0.00129 1.88788 A37 1.93670 -0.00016 0.00019 -0.00077 -0.00058 1.93612 A38 1.87669 0.00004 -0.00053 0.00126 0.00073 1.87742 A39 1.88394 0.00004 -0.00025 -0.00043 -0.00068 1.88326 A40 1.95110 0.00006 -0.00017 0.00052 0.00035 1.95145 A41 1.93424 0.00002 0.00003 0.00028 0.00031 1.93455 A42 1.93231 0.00001 -0.00009 -0.00011 -0.00021 1.93210 A43 1.88290 -0.00004 0.00009 -0.00014 -0.00005 1.88285 A44 1.88199 -0.00005 0.00012 -0.00043 -0.00031 1.88168 A45 1.87865 -0.00002 0.00004 -0.00016 -0.00012 1.87852 A46 1.94924 -0.00001 -0.00020 -0.00011 -0.00031 1.94893 A47 1.93905 -0.00004 0.00027 -0.00032 -0.00005 1.93900 A48 1.93561 -0.00006 0.00011 -0.00041 -0.00030 1.93531 A49 1.88126 0.00004 -0.00009 0.00035 0.00027 1.88153 A50 1.87773 0.00004 -0.00006 0.00042 0.00036 1.87809 A51 1.87795 0.00004 -0.00004 0.00012 0.00008 1.87803 D1 1.17597 0.00026 -0.00596 0.00640 0.00045 1.17642 D2 -1.89908 0.00029 -0.00777 0.00802 0.00025 -1.89883 D3 -2.99557 0.00007 -0.00499 0.00644 0.00145 -2.99411 D4 0.21256 0.00009 -0.00680 0.00806 0.00126 0.21382 D5 -0.98496 0.00013 -0.00537 0.00835 0.00298 -0.98199 D6 2.22316 0.00016 -0.00718 0.00997 0.00278 2.22595 D7 1.07133 0.00004 -0.00387 0.01092 0.00704 1.07837 D8 -3.04927 -0.00004 -0.00343 0.01094 0.00751 -3.04176 D9 -0.99434 -0.00004 -0.00368 0.00939 0.00571 -0.98864 D10 -1.04201 0.00016 -0.00480 0.01108 0.00628 -1.03574 D11 1.12057 0.00008 -0.00436 0.01110 0.00674 1.12731 D12 -3.10769 0.00008 -0.00461 0.00956 0.00494 -3.10274 D13 -3.03485 0.00009 -0.00375 0.00910 0.00535 -3.02950 D14 -0.87227 0.00000 -0.00330 0.00912 0.00582 -0.86645 D15 1.18266 0.00000 -0.00356 0.00757 0.00402 1.18667 D16 -3.04961 0.00009 -0.00022 0.00066 0.00045 -3.04917 D17 0.09608 0.00014 0.00326 -0.00164 0.00162 0.09769 D18 0.02577 0.00003 0.00165 -0.00101 0.00064 0.02641 D19 -3.11172 0.00009 0.00512 -0.00331 0.00180 -3.10992 D20 3.08416 -0.00004 0.00035 -0.00132 -0.00097 3.08318 D21 -0.04986 -0.00000 0.00029 -0.00088 -0.00059 -0.05045 D22 0.00496 -0.00006 -0.00133 0.00012 -0.00121 0.00375 D23 -3.12906 -0.00002 -0.00139 0.00057 -0.00082 -3.12988 D24 -0.03958 0.00000 -0.00068 0.00087 0.00020 -0.03938 D25 3.11081 0.00004 -0.00048 0.00111 0.00063 3.11144 D26 3.09836 -0.00005 -0.00377 0.00292 -0.00085 3.09751 D27 -0.03444 -0.00001 -0.00357 0.00316 -0.00042 -0.03486 D28 -2.48892 -0.00001 0.00738 0.00059 0.00798 -2.48094 D29 0.73104 0.00020 0.00677 -0.00031 0.00647 0.73751 D30 0.65658 0.00005 0.01070 -0.00160 0.00910 0.66568 D31 -2.40664 0.00025 0.01009 -0.00250 0.00759 -2.39905 D32 0.02149 -0.00001 -0.00068 0.00017 -0.00051 0.02098 D33 -3.12183 0.00002 -0.00062 0.00028 -0.00034 -3.12217 D34 -3.12912 -0.00004 -0.00088 -0.00006 -0.00094 -3.13006 D35 0.01075 -0.00001 -0.00082 0.00005 -0.00077 0.00998 D36 0.00961 -0.00000 0.00101 -0.00102 -0.00002 0.00960 D37 3.14144 0.00001 0.00131 -0.00071 0.00060 -3.14115 D38 -3.13025 -0.00004 0.00094 -0.00113 -0.00019 -3.13043 D39 0.00158 -0.00003 0.00125 -0.00082 0.00043 0.00200 D40 -0.02298 0.00004 0.00001 0.00089 0.00090 -0.02208 D41 3.11100 -0.00000 0.00007 0.00044 0.00052 3.11151 D42 3.12833 0.00003 -0.00030 0.00058 0.00029 3.12862 D43 -0.02088 -0.00001 -0.00024 0.00014 -0.00010 -0.02098 D44 -1.58051 -0.00029 -0.02595 -0.00439 -0.03033 -1.61085 D45 0.52290 0.00001 -0.02460 -0.00062 -0.02522 0.49768 D46 2.64921 -0.00015 -0.02355 -0.00340 -0.02696 2.62225 D47 1.63960 -0.00016 -0.02651 -0.00557 -0.03208 1.60752 D48 -2.54017 0.00015 -0.02516 -0.00181 -0.02697 -2.56714 D49 -0.41386 -0.00002 -0.02412 -0.00459 -0.02870 -0.44257 D50 -1.02138 0.00000 -0.00143 -0.00104 -0.00247 -1.02385 D51 1.07977 0.00001 -0.00141 -0.00067 -0.00208 1.07769 D52 -3.12006 0.00001 -0.00141 -0.00076 -0.00217 -3.12223 D53 3.10833 -0.00002 -0.00166 -0.00140 -0.00306 3.10527 D54 -1.07371 -0.00001 -0.00164 -0.00103 -0.00267 -1.07638 D55 1.00965 -0.00001 -0.00163 -0.00112 -0.00276 1.00689 D56 1.05170 -0.00001 -0.00115 -0.00120 -0.00235 1.04935 D57 -3.13034 0.00000 -0.00113 -0.00083 -0.00196 -3.13230 D58 -1.04699 0.00000 -0.00112 -0.00093 -0.00205 -1.04903 D59 1.01089 -0.00006 -0.00228 -0.00021 -0.00249 1.00840 D60 3.11201 -0.00005 -0.00234 -0.00006 -0.00240 3.10961 D61 -1.08338 -0.00007 -0.00214 -0.00039 -0.00254 -1.08592 D62 -3.09949 0.00004 -0.00168 0.00122 -0.00046 -3.09996 D63 -0.99837 0.00005 -0.00174 0.00137 -0.00037 -0.99874 D64 1.08942 0.00003 -0.00154 0.00103 -0.00051 1.08891 D65 -1.04728 0.00003 -0.00236 0.00204 -0.00032 -1.04760 D66 1.05384 0.00004 -0.00242 0.00219 -0.00023 1.05362 D67 -3.14155 0.00002 -0.00222 0.00186 -0.00036 3.14127 Item Value Threshold Converged? Maximum Force 0.001253 0.000450 NO RMS Force 0.000229 0.000300 YES Maximum Displacement 0.053092 0.001800 NO RMS Displacement 0.008993 0.001200 NO Predicted change in Energy=-1.859458D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.124768 -0.036180 -0.091866 2 6 0 -0.076288 0.040332 1.420242 3 6 0 1.092827 -0.166842 2.182507 4 6 0 1.014800 -0.184758 3.580372 5 6 0 -0.182359 0.042989 4.241198 6 6 0 -1.334178 0.269484 3.498266 7 6 0 -1.273052 0.253304 2.110386 8 1 0 -2.182464 0.403153 1.539294 9 1 0 -2.280602 0.450094 3.994355 10 1 0 -0.214842 0.041993 5.323976 11 1 0 1.922477 -0.374064 4.139222 12 6 0 2.479735 -0.374135 1.628873 13 8 0 3.230481 -1.164274 2.165406 14 6 0 2.980902 0.467646 0.468056 15 1 0 2.774708 -0.034419 -0.480244 16 1 0 2.516531 1.453973 0.439318 17 1 0 4.061652 0.563151 0.565416 18 6 0 0.108894 -1.444568 -0.689271 19 6 0 -0.961757 -2.444941 -0.242508 20 1 0 -0.997188 -2.542727 0.843831 21 1 0 -1.953813 -2.132386 -0.584410 22 1 0 -0.764151 -3.434728 -0.660918 23 6 0 0.176434 -1.361206 -2.218145 24 1 0 0.965627 -0.681496 -2.550886 25 1 0 0.373345 -2.342146 -2.657164 26 1 0 -0.769643 -0.997545 -2.631257 27 1 0 1.076581 -1.812539 -0.328767 28 1 0 -1.108839 0.312714 -0.420575 29 1 0 0.596166 0.654755 -0.533292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514818 0.000000 3 C 2.583095 1.410956 0.000000 4 C 3.847859 2.430494 1.400156 0.000000 5 C 4.334169 2.822950 2.430707 1.386272 0.000000 6 C 3.800677 2.439873 2.794988 2.393904 1.389221 7 C 2.500453 1.397819 2.403977 2.754456 2.402957 8 H 2.662294 2.140512 3.386170 3.838507 3.380891 9 H 4.645566 3.413643 3.878585 3.381434 2.151578 10 H 5.417154 3.906192 3.409169 2.145598 1.083266 11 H 4.712481 3.399947 2.135415 1.082602 2.148177 12 C 3.139840 2.597800 1.507646 2.447498 3.752996 13 O 4.198282 3.597370 2.358968 2.805498 4.172993 14 C 3.195707 3.230429 2.628069 3.738676 4.941979 15 H 2.925372 3.427187 3.152221 4.428146 5.571556 16 H 3.078827 3.111801 2.773569 3.847968 4.871260 17 H 4.279875 4.257536 3.458582 4.351164 5.638578 18 C 1.547595 2.586362 3.293602 4.542867 5.158215 19 C 2.554481 3.118554 3.910466 4.861030 5.186605 20 H 2.814148 2.802232 3.435847 4.134824 4.346490 21 H 2.825259 3.502061 4.560834 5.472781 5.581827 22 H 3.504677 4.108579 4.713015 5.631653 6.038521 23 C 2.523388 3.907178 4.651024 5.975759 6.619940 24 H 2.766257 4.168511 4.762988 6.151544 6.926410 25 H 3.485162 4.743797 5.354625 6.631187 7.320182 26 H 2.790805 4.239407 5.227923 6.513769 6.975546 27 H 2.157502 2.796653 3.002512 4.234956 5.090431 28 H 1.094610 2.128135 3.442868 4.556852 4.760592 29 H 1.091784 2.155459 2.880495 4.219273 4.876075 6 7 8 9 10 6 C 0.000000 7 C 1.389320 0.000000 8 H 2.138932 1.084265 0.000000 9 H 1.083716 2.145512 2.457470 0.000000 10 H 2.153574 3.389929 4.280863 2.490341 0.000000 11 H 3.380944 3.836818 4.920796 4.285568 2.478886 12 C 4.295906 3.835224 4.727399 5.379188 4.592134 13 O 4.966719 4.721691 5.669993 6.026879 4.827203 14 C 5.276492 4.565010 5.273715 6.333918 5.828715 15 H 5.727464 4.814406 5.370620 6.768525 6.529334 16 H 5.058472 4.312194 4.939102 6.054630 5.771825 17 H 6.148400 5.562553 6.321631 7.210727 6.419026 18 C 4.749305 3.553959 3.692005 5.588899 6.202726 19 C 4.636830 3.593541 3.574435 5.298263 6.142350 20 H 3.881767 3.081891 3.250655 4.530997 5.231112 21 H 4.777151 3.662905 3.315322 5.266980 6.531536 22 H 5.598654 4.641194 4.645630 6.250043 6.943218 23 C 6.133389 4.841883 4.774486 6.921921 7.681514 24 H 6.541079 5.254807 5.274137 7.393151 7.995649 25 H 6.901128 5.672435 5.628418 7.686530 8.350370 26 H 6.284514 4.929626 4.620770 6.948193 8.042025 27 H 4.979233 3.967108 4.361229 5.922800 6.087738 28 H 3.925552 2.536978 2.236501 4.569848 5.819998 29 H 4.486437 3.262540 3.475586 5.368171 5.944812 11 12 13 14 15 11 H 0.000000 12 C 2.571456 0.000000 13 O 2.496248 1.214828 0.000000 14 C 3.912314 1.518967 2.367795 0.000000 15 H 4.709683 2.156569 2.912691 1.092638 0.000000 16 H 4.169402 2.181370 3.216260 1.090554 1.768491 17 H 4.269254 2.124124 2.496960 1.089321 1.762589 18 C 5.267771 3.484323 4.239346 3.639285 3.023040 19 C 5.639760 4.431047 5.001301 4.953042 4.452898 20 H 4.907865 4.172300 4.638953 5.002875 4.719320 21 H 6.358460 5.257987 5.947742 5.676202 5.174092 22 H 6.294996 5.013300 5.394456 5.525263 4.911035 23 C 6.666276 4.591194 5.346168 4.292484 3.395835 24 H 6.765177 4.456163 5.254146 3.807345 2.824720 25 H 7.243205 5.165275 5.727808 4.945835 3.978835 26 H 7.312702 5.394053 6.247941 5.081251 4.256394 27 H 4.769452 2.805389 3.358636 3.075811 2.463390 28 H 5.518359 4.189256 5.262936 4.188037 3.899486 29 H 4.964872 3.046540 4.187058 2.593198 2.285568 16 17 18 19 20 16 H 0.000000 17 H 1.787977 0.000000 18 C 3.933442 4.607544 0.000000 19 C 5.269242 5.910667 1.531874 0.000000 20 H 5.336991 5.942714 2.186270 1.091307 0.000000 21 H 5.821853 6.691325 2.176890 1.094881 1.767310 22 H 5.989390 6.385554 2.173419 1.092608 1.764722 23 C 4.523649 5.152308 1.532634 2.524500 3.485553 24 H 3.988340 4.565726 2.186751 3.486138 4.340615 25 H 5.347146 5.694679 2.179032 2.761092 3.765045 26 H 5.122237 5.999658 2.177834 2.799640 3.809935 27 H 3.651509 3.918433 1.096259 2.135929 2.491722 28 H 3.896819 5.269618 2.154788 2.767310 3.124858 29 H 2.296197 3.636639 2.160768 3.481349 3.828725 21 22 23 24 25 21 H 0.000000 22 H 1.765572 0.000000 23 C 2.793164 2.758468 0.000000 24 H 3.807262 3.760904 1.093411 0.000000 25 H 3.123456 2.544137 1.092590 1.766309 0.000000 26 H 2.622919 3.134027 1.094519 1.765647 1.764949 27 H 3.057931 2.475907 2.140962 2.495873 2.489269 28 H 2.592169 3.770928 2.772219 3.135298 3.774584 29 H 3.777984 4.311684 2.660640 2.448011 3.679932 26 27 28 29 26 H 0.000000 27 H 3.061734 0.000000 28 H 2.592093 3.049785 0.000000 29 H 2.999497 2.521937 1.742624 0.000000 Stoichiometry C12H16O Framework group C1[X(C12H16O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.177378 -0.549291 -0.875258 2 6 0 -0.296339 -0.609696 -0.530028 3 6 0 -1.034488 0.485024 -0.032514 4 6 0 -2.365300 0.301721 0.362172 5 6 0 -2.995663 -0.926189 0.233210 6 6 0 -2.282399 -2.004011 -0.276192 7 6 0 -0.950711 -1.840267 -0.636753 8 1 0 -0.394323 -2.694105 -1.006922 9 1 0 -2.755650 -2.972741 -0.385908 10 1 0 -4.031651 -1.039594 0.528731 11 1 0 -2.898852 1.152444 0.766671 12 6 0 -0.523167 1.895001 0.120825 13 8 0 -0.859032 2.556110 1.083081 14 6 0 0.327070 2.529877 -0.966048 15 1 0 1.387710 2.366264 -0.760794 16 1 0 0.105443 2.127307 -1.955051 17 1 0 0.146891 3.604039 -0.947872 18 6 0 2.129846 -0.354172 0.328812 19 6 0 2.040133 -1.511794 1.328062 20 1 0 1.027886 -1.634049 1.717112 21 1 0 2.336025 -2.455556 0.858460 22 1 0 2.706272 -1.341534 2.177216 23 6 0 3.568591 -0.167687 -0.165355 24 1 0 3.654088 0.682505 -0.847567 25 1 0 4.252060 0.003941 0.669611 26 1 0 3.915939 -1.057366 -0.699949 27 1 0 1.832930 0.560704 0.854764 28 1 0 1.450043 -1.483970 -1.375459 29 1 0 1.367745 0.241735 -1.603290 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9762115 0.6736565 0.4696647 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 447 symmetry adapted basis functions of A symmetry. 447 basis functions, 674 primitive gaussians, 473 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 785.8453395608 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 447 RedAO= T EigKep= 1.58D-06 NBF= 447 NBsUse= 446 1.00D-06 EigRej= 6.32D-07 NBFU= 446 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146500/Gau-2732612.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000683 -0.000674 -0.000317 Ang= -0.12 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -542.306148877 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007013 0.000236449 0.000035275 2 6 0.000161092 -0.000083791 -0.000018862 3 6 0.000252018 0.000143602 -0.000230485 4 6 -0.000032867 -0.000021467 0.000230578 5 6 0.000192922 -0.000100231 0.000029281 6 6 -0.000078418 0.000023325 -0.000205565 7 6 -0.000124150 -0.000122893 0.000130735 8 1 -0.000017166 -0.000012344 -0.000037896 9 1 -0.000009753 -0.000028357 0.000010765 10 1 -0.000022841 0.000056906 -0.000003337 11 1 -0.000052497 0.000031738 -0.000019567 12 6 -0.000743437 0.000148775 -0.000394846 13 8 0.000361377 -0.000100176 0.000111815 14 6 -0.000011211 -0.000036931 -0.000042771 15 1 0.000146417 -0.000011663 0.000243916 16 1 0.000054345 0.000025439 0.000018774 17 1 0.000034369 0.000002312 0.000036231 18 6 0.000084633 -0.000199712 -0.000136704 19 6 -0.000034168 0.000070965 -0.000021648 20 1 -0.000026984 -0.000001447 0.000046081 21 1 0.000007094 0.000006736 0.000001032 22 1 0.000003773 -0.000007179 0.000021594 23 6 -0.000004917 -0.000024567 0.000032156 24 1 -0.000005315 -0.000010272 -0.000007928 25 1 -0.000025350 -0.000003011 0.000027019 26 1 -0.000010701 0.000013424 -0.000005815 27 1 -0.000211680 0.000095819 0.000014214 28 1 0.000044074 -0.000054322 0.000094454 29 1 0.000062326 -0.000037125 0.000041505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000743437 RMS 0.000134213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000422823 RMS 0.000103944 Search for a local minimum. Step number 15 out of a maximum of 157 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 12 13 14 15 DE= -2.07D-05 DEPred=-1.86D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 7.49D-02 DXNew= 1.4423D+00 2.2467D-01 Trust test= 1.11D+00 RLast= 7.49D-02 DXMaxT set to 8.58D-01 ITU= 1 1 1 1 1 1 -1 1 1 0 0 0 -1 0 0 Eigenvalues --- 0.00148 0.00305 0.00343 0.00356 0.00577 Eigenvalues --- 0.01076 0.01572 0.02087 0.02143 0.02180 Eigenvalues --- 0.02193 0.02236 0.02253 0.02262 0.02787 Eigenvalues --- 0.03487 0.03654 0.04653 0.04866 0.05264 Eigenvalues --- 0.05402 0.05422 0.05514 0.05551 0.05978 Eigenvalues --- 0.06994 0.07274 0.09754 0.13797 0.14346 Eigenvalues --- 0.15873 0.15994 0.16000 0.16000 0.16001 Eigenvalues --- 0.16006 0.16008 0.16018 0.16047 0.16057 Eigenvalues --- 0.16179 0.16431 0.16829 0.18139 0.21733 Eigenvalues --- 0.22087 0.22552 0.24405 0.24655 0.25674 Eigenvalues --- 0.26998 0.28580 0.29263 0.29622 0.30392 Eigenvalues --- 0.31986 0.33802 0.34155 0.34202 0.34218 Eigenvalues --- 0.34456 0.34459 0.34532 0.34558 0.34607 Eigenvalues --- 0.34748 0.34926 0.35156 0.35510 0.35538 Eigenvalues --- 0.35619 0.35815 0.36610 0.38133 0.42342 Eigenvalues --- 0.45090 0.46461 0.47221 0.48078 0.56493 Eigenvalues --- 0.97535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 RFO step: Lambda=-1.79427478D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.57282 -0.31913 -0.36158 0.10789 Iteration 1 RMS(Cart)= 0.00987373 RMS(Int)= 0.00008880 Iteration 2 RMS(Cart)= 0.00009330 RMS(Int)= 0.00000102 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86259 -0.00014 -0.00008 -0.00050 -0.00058 2.86201 R2 2.92453 0.00003 0.00016 -0.00003 0.00013 2.92466 R3 2.06851 -0.00009 0.00011 -0.00009 0.00001 2.06853 R4 2.06317 0.00000 -0.00010 -0.00042 -0.00052 2.06265 R5 2.66632 0.00002 0.00136 -0.00088 0.00047 2.66679 R6 2.64150 0.00007 -0.00032 0.00022 -0.00011 2.64139 R7 2.64591 0.00020 -0.00032 0.00040 0.00008 2.64599 R8 2.84904 -0.00014 0.00009 -0.00097 -0.00088 2.84816 R9 2.61967 -0.00008 0.00048 -0.00049 -0.00001 2.61966 R10 2.04582 -0.00006 -0.00010 0.00000 -0.00009 2.04573 R11 2.62525 0.00009 -0.00066 0.00063 -0.00003 2.62522 R12 2.04708 -0.00000 -0.00001 -0.00001 -0.00002 2.04706 R13 2.62543 -0.00016 0.00042 -0.00046 -0.00004 2.62539 R14 2.04793 0.00001 0.00004 -0.00000 0.00003 2.04796 R15 2.04896 0.00003 -0.00005 0.00009 0.00004 2.04901 R16 2.29569 0.00034 -0.00010 0.00033 0.00024 2.29593 R17 2.87043 -0.00013 0.00087 -0.00035 0.00052 2.87095 R18 2.06479 -0.00023 -0.00020 -0.00033 -0.00053 2.06426 R19 2.06085 -0.00000 -0.00030 0.00004 -0.00026 2.06059 R20 2.05852 0.00004 0.00031 0.00006 0.00037 2.05889 R21 2.89482 0.00000 -0.00010 -0.00007 -0.00017 2.89465 R22 2.89626 -0.00005 0.00019 -0.00002 0.00016 2.89642 R23 2.07163 -0.00021 -0.00010 0.00008 -0.00001 2.07162 R24 2.06227 0.00005 -0.00002 0.00009 0.00007 2.06234 R25 2.06902 -0.00000 0.00002 -0.00005 -0.00003 2.06900 R26 2.06473 -0.00000 0.00003 -0.00003 -0.00000 2.06473 R27 2.06625 -0.00001 -0.00003 -0.00002 -0.00005 2.06620 R28 2.06470 -0.00001 -0.00001 -0.00004 -0.00005 2.06465 R29 2.06834 0.00002 -0.00001 0.00004 0.00003 2.06837 A1 2.01138 -0.00016 0.00025 -0.00199 -0.00174 2.00964 A2 1.88855 0.00003 -0.00007 -0.00008 -0.00016 1.88839 A3 1.92890 0.00002 0.00022 0.00116 0.00139 1.93028 A4 1.88587 -0.00009 0.00020 0.00052 0.00073 1.88659 A5 1.89668 0.00019 -0.00113 0.00039 -0.00074 1.89594 A6 1.84472 0.00002 0.00058 0.00015 0.00073 1.84546 A7 2.16323 0.00029 0.00067 0.00009 0.00077 2.16400 A8 2.06365 -0.00034 -0.00042 -0.00050 -0.00092 2.06273 A9 2.05449 0.00005 -0.00026 0.00036 0.00010 2.05459 A10 2.08871 -0.00012 -0.00051 0.00027 -0.00024 2.08846 A11 2.19449 0.00030 -0.00053 0.00085 0.00032 2.19481 A12 1.99997 -0.00019 0.00104 -0.00111 -0.00007 1.99990 A13 2.11991 0.00003 0.00057 -0.00045 0.00012 2.12003 A14 2.06109 -0.00000 0.00006 -0.00036 -0.00029 2.06079 A15 2.10215 -0.00003 -0.00064 0.00081 0.00017 2.10232 A16 2.08044 0.00001 -0.00013 0.00014 0.00001 2.08044 A17 2.09696 0.00003 -0.00008 0.00016 0.00008 2.09704 A18 2.10578 -0.00004 0.00021 -0.00030 -0.00008 2.10570 A19 2.08961 0.00000 -0.00010 0.00017 0.00007 2.08968 A20 2.10185 -0.00001 0.00025 -0.00018 0.00008 2.10193 A21 2.09169 0.00001 -0.00015 0.00001 -0.00014 2.09155 A22 2.13254 0.00002 0.00045 -0.00047 -0.00002 2.13252 A23 2.07043 -0.00004 0.00018 -0.00006 0.00013 2.07055 A24 2.08019 0.00001 -0.00063 0.00053 -0.00011 2.08009 A25 2.08948 -0.00003 0.00188 -0.00157 0.00032 2.08980 A26 2.10360 0.00042 0.00053 0.00153 0.00207 2.10567 A27 2.08756 -0.00040 -0.00233 -0.00011 -0.00244 2.08512 A28 1.92448 -0.00009 -0.00041 -0.00019 -0.00060 1.92387 A29 1.96152 0.00008 0.00151 0.00023 0.00173 1.96326 A30 1.88349 -0.00007 -0.00132 -0.00041 -0.00173 1.88177 A31 1.88847 0.00010 0.00239 0.00050 0.00288 1.89135 A32 1.88082 -0.00000 -0.00114 -0.00007 -0.00122 1.87960 A33 1.92359 -0.00002 -0.00116 -0.00007 -0.00123 1.92236 A34 1.95648 -0.00015 0.00143 -0.00101 0.00042 1.95690 A35 1.92009 0.00014 -0.00050 0.00095 0.00045 1.92054 A36 1.88788 -0.00002 -0.00057 -0.00081 -0.00138 1.88650 A37 1.93612 -0.00001 -0.00023 -0.00015 -0.00037 1.93574 A38 1.87742 0.00005 0.00026 -0.00011 0.00015 1.87757 A39 1.88326 0.00000 -0.00045 0.00116 0.00071 1.88397 A40 1.95145 0.00002 0.00015 0.00018 0.00032 1.95177 A41 1.93455 -0.00002 0.00030 -0.00034 -0.00004 1.93450 A42 1.93210 0.00001 -0.00021 0.00001 -0.00019 1.93191 A43 1.88285 -0.00001 -0.00003 -0.00000 -0.00003 1.88282 A44 1.88168 -0.00001 -0.00013 0.00001 -0.00012 1.88156 A45 1.87852 0.00001 -0.00009 0.00015 0.00006 1.87859 A46 1.94893 0.00002 -0.00023 0.00039 0.00016 1.94909 A47 1.93900 -0.00004 0.00000 -0.00018 -0.00018 1.93881 A48 1.93531 0.00000 -0.00016 0.00002 -0.00014 1.93517 A49 1.88153 0.00001 0.00016 0.00001 0.00017 1.88170 A50 1.87809 -0.00001 0.00022 -0.00018 0.00003 1.87812 A51 1.87803 0.00001 0.00004 -0.00007 -0.00003 1.87801 D1 1.17642 0.00026 0.00308 0.00584 0.00892 1.18534 D2 -1.89883 0.00029 0.00317 0.00665 0.00981 -1.88902 D3 -2.99411 0.00006 0.00346 0.00512 0.00858 -2.98553 D4 0.21382 0.00009 0.00355 0.00593 0.00947 0.22329 D5 -0.98199 0.00012 0.00423 0.00588 0.01012 -0.97187 D6 2.22595 0.00015 0.00432 0.00669 0.01101 2.23696 D7 1.07837 -0.00006 0.00209 -0.00239 -0.00031 1.07807 D8 -3.04176 -0.00009 0.00244 -0.00260 -0.00016 -3.04192 D9 -0.98864 -0.00002 0.00129 -0.00114 0.00014 -0.98849 D10 -1.03574 0.00008 0.00186 -0.00135 0.00051 -1.03522 D11 1.12731 0.00005 0.00222 -0.00156 0.00066 1.12797 D12 -3.10274 0.00012 0.00106 -0.00010 0.00096 -3.10178 D13 -3.02950 -0.00000 0.00165 -0.00200 -0.00034 -3.02985 D14 -0.86645 -0.00003 0.00201 -0.00221 -0.00020 -0.86665 D15 1.18667 0.00004 0.00085 -0.00075 0.00010 1.18678 D16 -3.04917 0.00005 0.00004 0.00014 0.00018 -3.04899 D17 0.09769 0.00007 0.00206 -0.00325 -0.00118 0.09651 D18 0.02641 0.00001 -0.00005 -0.00069 -0.00075 0.02566 D19 -3.10992 0.00003 0.00197 -0.00408 -0.00211 -3.11203 D20 3.08318 -0.00003 -0.00054 -0.00017 -0.00071 3.08248 D21 -0.05045 -0.00001 -0.00068 -0.00054 -0.00122 -0.05167 D22 0.00375 -0.00001 -0.00049 0.00060 0.00010 0.00385 D23 -3.12988 0.00001 -0.00063 0.00023 -0.00041 -3.13029 D24 -0.03938 0.00000 0.00065 0.00020 0.00085 -0.03854 D25 3.11144 0.00002 0.00091 -0.00009 0.00082 3.11226 D26 3.09751 -0.00002 -0.00116 0.00323 0.00207 3.09957 D27 -0.03486 0.00000 -0.00090 0.00294 0.00204 -0.03282 D28 -2.48094 -0.00005 -0.00702 0.00298 -0.00405 -2.48499 D29 0.73751 0.00012 -0.00818 0.00510 -0.00308 0.73443 D30 0.66568 -0.00003 -0.00509 -0.00027 -0.00535 0.66033 D31 -2.39905 0.00014 -0.00625 0.00186 -0.00438 -2.40344 D32 0.02098 0.00000 -0.00071 0.00044 -0.00027 0.02070 D33 -3.12217 0.00002 -0.00084 0.00086 0.00003 -3.12214 D34 -3.13006 -0.00002 -0.00097 0.00072 -0.00024 -3.13031 D35 0.00998 0.00000 -0.00110 0.00115 0.00005 0.01003 D36 0.00960 -0.00001 0.00018 -0.00055 -0.00037 0.00922 D37 -3.14115 -0.00001 0.00084 -0.00066 0.00018 -3.14097 D38 -3.13043 -0.00003 0.00031 -0.00098 -0.00067 -3.13111 D39 0.00200 -0.00003 0.00097 -0.00109 -0.00012 0.00189 D40 -0.02208 0.00001 0.00043 0.00003 0.00046 -0.02161 D41 3.11151 -0.00001 0.00058 0.00040 0.00098 3.11249 D42 3.12862 0.00002 -0.00023 0.00014 -0.00009 3.12853 D43 -0.02098 -0.00001 -0.00008 0.00051 0.00042 -0.02055 D44 -1.61085 -0.00018 -0.02165 -0.00187 -0.02351 -1.63436 D45 0.49768 -0.00006 -0.01788 -0.00120 -0.01908 0.47859 D46 2.62225 -0.00009 -0.01927 -0.00143 -0.02071 2.60154 D47 1.60752 -0.00003 -0.02300 0.00032 -0.02267 1.58485 D48 -2.56714 0.00009 -0.01923 0.00099 -0.01824 -2.58538 D49 -0.44257 0.00007 -0.02062 0.00076 -0.01987 -0.46244 D50 -1.02385 0.00006 -0.00214 0.00310 0.00096 -1.02289 D51 1.07769 0.00005 -0.00188 0.00299 0.00111 1.07880 D52 -3.12223 0.00005 -0.00193 0.00296 0.00103 -3.12120 D53 3.10527 0.00000 -0.00236 0.00271 0.00034 3.10561 D54 -1.07638 -0.00001 -0.00210 0.00259 0.00049 -1.07589 D55 1.00689 -0.00000 -0.00215 0.00257 0.00042 1.00730 D56 1.04935 -0.00002 -0.00185 0.00145 -0.00040 1.04895 D57 -3.13230 -0.00003 -0.00159 0.00134 -0.00025 -3.13255 D58 -1.04903 -0.00003 -0.00164 0.00131 -0.00032 -1.04936 D59 1.00840 0.00006 -0.00218 0.00236 0.00017 1.00857 D60 3.10961 0.00007 -0.00214 0.00251 0.00037 3.10998 D61 -1.08592 0.00005 -0.00220 0.00231 0.00012 -1.08580 D62 -3.09996 -0.00004 -0.00087 0.00164 0.00077 -3.09918 D63 -0.99874 -0.00004 -0.00083 0.00179 0.00097 -0.99778 D64 1.08891 -0.00005 -0.00088 0.00160 0.00072 1.08963 D65 -1.04760 0.00001 -0.00095 0.00212 0.00117 -1.04642 D66 1.05362 0.00001 -0.00091 0.00228 0.00137 1.05498 D67 3.14127 -0.00000 -0.00096 0.00208 0.00112 -3.14080 Item Value Threshold Converged? Maximum Force 0.000423 0.000450 YES RMS Force 0.000104 0.000300 YES Maximum Displacement 0.053848 0.001800 NO RMS Displacement 0.009877 0.001200 NO Predicted change in Energy=-8.968582D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.121442 -0.034910 -0.092484 2 6 0 -0.073303 0.040003 1.419408 3 6 0 1.096075 -0.164144 2.182548 4 6 0 1.016607 -0.183863 3.580350 5 6 0 -0.182134 0.038131 4.240254 6 6 0 -1.334108 0.260901 3.496466 7 6 0 -1.271527 0.247254 2.108645 8 1 0 -2.180930 0.395072 1.536967 9 1 0 -2.281781 0.437174 3.991769 10 1 0 -0.215737 0.035870 5.322988 11 1 0 1.924581 -0.369983 4.139692 12 6 0 2.483618 -0.367765 1.630411 13 8 0 3.237728 -1.152792 2.170005 14 6 0 2.985084 0.471181 0.467315 15 1 0 2.803203 -0.045981 -0.477517 16 1 0 2.505536 1.449410 0.421417 17 1 0 4.062647 0.586468 0.579609 18 6 0 0.104807 -1.445156 -0.688535 19 6 0 -0.971210 -2.439638 -0.241825 20 1 0 -1.008750 -2.536037 0.844604 21 1 0 -1.961247 -2.122746 -0.585541 22 1 0 -0.777696 -3.430876 -0.658707 23 6 0 0.173928 -1.364186 -2.217554 24 1 0 0.967191 -0.689509 -2.550769 25 1 0 0.365320 -2.346908 -2.654962 26 1 0 -0.769835 -0.995674 -2.631695 27 1 0 1.070251 -1.817016 -0.326035 28 1 0 -1.103526 0.319552 -0.421204 29 1 0 0.603864 0.650805 -0.534206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514512 0.000000 3 C 2.583568 1.411207 0.000000 4 C 3.847994 2.430575 1.400198 0.000000 5 C 4.333779 2.822946 2.430820 1.386266 0.000000 6 C 3.799819 2.439794 2.795144 2.393890 1.389205 7 C 2.499456 1.397763 2.404214 2.754511 2.402970 8 H 2.661106 2.140557 3.386481 3.838596 3.380880 9 H 4.644464 3.413526 3.878759 3.381466 2.151626 10 H 5.416756 3.906180 3.409284 2.145633 1.083257 11 H 4.712727 3.399938 2.135229 1.082553 2.148236 12 C 3.140940 2.597815 1.507181 2.447081 3.752635 13 O 4.201493 3.598484 2.358868 2.803797 4.171293 14 C 3.196875 3.232047 2.629452 3.740986 4.945086 15 H 2.949902 3.446738 3.162941 4.435902 5.583608 16 H 3.060770 3.103679 2.773395 3.855302 4.878401 17 H 4.283040 4.255582 3.454473 4.344677 5.631977 18 C 1.547662 2.584732 3.296471 4.543745 5.155137 19 C 2.554823 3.116817 3.915242 4.863019 5.181796 20 H 2.814443 2.800258 3.441839 4.137523 4.340515 21 H 2.826136 3.501661 4.565704 5.475539 5.578793 22 H 3.504834 4.106304 4.717550 5.633136 6.032290 23 C 2.523913 3.906451 4.653101 5.976534 6.617897 24 H 2.767090 4.168587 4.764128 6.152133 6.925923 25 H 3.485479 4.742386 5.357235 6.631897 7.316565 26 H 2.791249 4.239012 5.229723 6.514593 6.974083 27 H 2.156521 2.793351 3.004271 4.234373 5.085375 28 H 1.094618 2.127759 3.442634 4.556405 4.759974 29 H 1.091510 2.155978 2.878744 4.218602 4.877359 6 7 8 9 10 6 C 0.000000 7 C 1.389298 0.000000 8 H 2.138865 1.084288 0.000000 9 H 1.083735 2.145423 2.457233 0.000000 10 H 2.153503 3.389893 4.280767 2.490326 0.000000 11 H 3.380948 3.836827 4.920844 4.285658 2.479086 12 C 4.295627 3.835110 4.727437 5.378937 4.591793 13 O 4.965854 4.721999 5.670844 6.025926 4.825002 14 C 5.279715 4.567586 5.276140 6.337412 5.832008 15 H 5.744916 4.835043 5.393909 6.787121 6.539614 16 H 5.060765 4.307913 4.931434 6.057263 5.781766 17 H 6.143209 5.559355 6.319448 7.205338 6.411503 18 C 4.742925 3.547219 3.682919 5.580700 6.199564 19 C 4.625951 3.582498 3.558526 5.283650 6.137265 20 H 3.867957 3.068153 3.231837 4.512786 5.224892 21 H 4.768423 3.653937 3.300410 5.254303 6.528181 22 H 5.586078 4.629335 4.629031 6.233057 6.936483 23 C 6.129037 4.837569 4.768309 6.916002 7.679308 24 H 6.539748 5.253525 5.272245 7.391213 7.995095 25 H 6.894112 5.665765 5.619085 7.677062 8.346433 26 H 6.281062 4.926194 4.615529 6.943292 8.040404 27 H 4.970935 3.958889 4.351355 5.912776 6.082632 28 H 3.924888 2.536452 2.236277 4.569075 5.819311 29 H 4.489329 3.265671 3.479977 5.371874 5.946143 11 12 13 14 15 11 H 0.000000 12 C 2.570800 0.000000 13 O 2.493353 1.214953 0.000000 14 C 3.913895 1.519240 2.366489 0.000000 15 H 4.711217 2.156164 2.902278 1.092357 0.000000 16 H 4.180104 2.182721 3.219491 1.090415 1.769995 17 H 4.261492 2.123224 2.496974 1.089516 1.761735 18 C 5.270611 3.492424 4.251108 3.647510 3.046893 19 C 5.645065 4.442270 5.018770 4.962661 4.475638 20 H 4.914654 4.185156 4.658608 5.013623 4.741241 21 H 6.363934 5.267564 5.963487 5.683586 5.198519 22 H 6.300476 5.025822 5.414324 5.536468 4.930840 23 C 6.668418 4.597212 5.355579 4.298801 3.417379 24 H 6.766163 4.459298 5.258866 3.811551 2.843139 25 H 7.246161 5.173840 5.740814 4.955139 3.997350 26 H 7.314578 5.398591 6.256323 5.084776 4.278902 27 H 4.771425 2.815248 3.371849 3.087367 2.482465 28 H 5.517849 4.189168 5.265799 4.186787 3.924196 29 H 4.963025 3.042454 4.183654 2.589501 2.307773 16 17 18 19 20 16 H 0.000000 17 H 1.787258 0.000000 18 C 3.920969 4.626033 0.000000 19 C 5.258549 5.930581 1.531782 0.000000 20 H 5.330392 5.961488 2.186446 1.091344 0.000000 21 H 5.807444 6.707065 2.176767 1.094867 1.767307 22 H 5.980256 6.411038 2.173197 1.092607 1.764672 23 C 4.507425 5.172167 1.532721 2.524171 3.485509 24 H 3.971822 4.583584 2.186921 3.485910 4.340803 25 H 5.334479 5.721659 2.178959 2.760097 3.764412 26 H 5.101763 6.014029 2.177821 2.799475 3.809784 27 H 3.645307 3.943522 1.096252 2.135957 2.491914 28 H 3.874521 5.268987 2.155395 2.768178 3.125003 29 H 2.273178 3.634268 2.160076 3.480974 3.828526 21 22 23 24 25 21 H 0.000000 22 H 1.765601 0.000000 23 C 2.792463 2.758043 0.000000 24 H 3.806841 3.760269 1.093383 0.000000 25 H 3.121804 2.542932 1.092566 1.766374 0.000000 26 H 2.622308 3.134159 1.094533 1.765658 1.764923 27 H 3.057907 2.475908 2.141563 2.496264 2.490304 28 H 2.593744 3.772039 2.773758 3.137056 3.775870 29 H 3.778229 4.310955 2.660582 2.448464 3.679782 26 27 28 29 26 H 0.000000 27 H 3.062121 0.000000 28 H 2.593731 3.049473 0.000000 29 H 2.999568 2.520118 1.742894 0.000000 Stoichiometry C12H16O Framework group C1[X(C12H16O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.181437 -0.537536 -0.876660 2 6 0 -0.291588 -0.607181 -0.531561 3 6 0 -1.037544 0.482345 -0.033578 4 6 0 -2.367097 0.289251 0.360832 5 6 0 -2.988396 -0.943294 0.232164 6 6 0 -2.267232 -2.015944 -0.276986 7 6 0 -0.936934 -1.842467 -0.638040 8 1 0 -0.374670 -2.692190 -1.008864 9 1 0 -2.733325 -2.988164 -0.386657 10 1 0 -4.023588 -1.064269 0.527441 11 1 0 -2.906788 1.136241 0.764888 12 6 0 -0.536163 1.895139 0.122062 13 8 0 -0.880882 2.554563 1.082499 14 6 0 0.314717 2.538486 -0.959695 15 1 0 1.375399 2.402652 -0.736658 16 1 0 0.115703 2.124010 -1.948435 17 1 0 0.109337 3.608449 -0.953101 18 6 0 2.131457 -0.349270 0.330516 19 6 0 2.045570 -1.515783 1.319570 20 1 0 1.033273 -1.646645 1.705782 21 1 0 2.347179 -2.453948 0.842482 22 1 0 2.709236 -1.349311 2.171406 23 6 0 3.570375 -0.152188 -0.159288 24 1 0 3.653696 0.704582 -0.833446 25 1 0 4.251476 0.014343 0.678608 26 1 0 3.922307 -1.035520 -0.701388 27 1 0 1.828639 0.559599 0.863456 28 1 0 1.457731 -1.466735 -1.385028 29 1 0 1.369837 0.261049 -1.596495 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9743967 0.6743845 0.4691458 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 447 symmetry adapted basis functions of A symmetry. 447 basis functions, 674 primitive gaussians, 473 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 785.7491760882 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 447 RedAO= T EigKep= 1.59D-06 NBF= 447 NBsUse= 446 1.00D-06 EigRej= 6.35D-07 NBFU= 446 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146500/Gau-2732612.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999996 -0.001200 0.000440 -0.002584 Ang= -0.33 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -542.306159606 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016891 0.000023607 -0.000000298 2 6 0.000242353 0.000025261 0.000077308 3 6 0.000008608 0.000104095 -0.000306417 4 6 -0.000074630 -0.000025480 0.000249412 5 6 0.000240650 -0.000084147 0.000029240 6 6 -0.000122773 0.000045832 -0.000223505 7 6 -0.000138157 -0.000039146 0.000246048 8 1 0.000008365 -0.000027843 -0.000035431 9 1 0.000003234 -0.000038122 0.000020543 10 1 -0.000012888 0.000051461 0.000001726 11 1 -0.000047449 0.000010084 0.000007059 12 6 -0.000284832 0.000209487 -0.000460944 13 8 0.000161446 -0.000191310 0.000186039 14 6 0.000029682 0.000150989 0.000291007 15 1 -0.000051197 -0.000026958 0.000009088 16 1 0.000023489 -0.000018374 -0.000074920 17 1 -0.000028759 -0.000042481 -0.000001933 18 6 0.000105161 -0.000176373 -0.000187392 19 6 -0.000041920 0.000029987 0.000022153 20 1 -0.000017064 0.000004882 0.000012141 21 1 -0.000006135 0.000001015 -0.000004100 22 1 -0.000011880 -0.000009713 0.000012361 23 6 0.000002469 0.000001027 0.000102537 24 1 0.000005465 -0.000007271 0.000003749 25 1 -0.000011821 -0.000009554 0.000008291 26 1 -0.000005520 0.000006360 -0.000001781 27 1 -0.000161251 0.000047693 -0.000056635 28 1 0.000067484 -0.000069055 0.000040652 29 1 0.000134760 0.000054046 0.000034002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000460944 RMS 0.000116238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000306286 RMS 0.000069222 Search for a local minimum. Step number 16 out of a maximum of 157 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 12 13 14 15 16 DE= -1.07D-05 DEPred=-8.97D-06 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 5.74D-02 DXNew= 1.4423D+00 1.7232D-01 Trust test= 1.20D+00 RLast= 5.74D-02 DXMaxT set to 8.58D-01 ITU= 1 1 1 1 1 1 1 -1 1 1 0 0 0 -1 0 0 Eigenvalues --- 0.00143 0.00305 0.00343 0.00356 0.00570 Eigenvalues --- 0.00962 0.01567 0.02100 0.02141 0.02179 Eigenvalues --- 0.02189 0.02234 0.02250 0.02260 0.02850 Eigenvalues --- 0.03491 0.03660 0.04456 0.04865 0.05272 Eigenvalues --- 0.05380 0.05422 0.05515 0.05535 0.05636 Eigenvalues --- 0.07056 0.07260 0.09733 0.13672 0.14353 Eigenvalues --- 0.15858 0.15994 0.15999 0.16000 0.16000 Eigenvalues --- 0.16002 0.16007 0.16019 0.16043 0.16065 Eigenvalues --- 0.16180 0.16486 0.16839 0.17806 0.21735 Eigenvalues --- 0.22085 0.22485 0.24381 0.24554 0.25690 Eigenvalues --- 0.27258 0.28825 0.29302 0.29825 0.30169 Eigenvalues --- 0.31956 0.33886 0.34071 0.34202 0.34214 Eigenvalues --- 0.34457 0.34458 0.34473 0.34541 0.34561 Eigenvalues --- 0.34627 0.34967 0.35389 0.35510 0.35556 Eigenvalues --- 0.35619 0.35798 0.36814 0.37977 0.42309 Eigenvalues --- 0.44918 0.46441 0.47148 0.48157 0.60440 Eigenvalues --- 0.97344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 RFO step: Lambda=-6.86187196D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.64794 -0.57556 -0.32096 0.20388 0.04470 Iteration 1 RMS(Cart)= 0.00725335 RMS(Int)= 0.00001366 Iteration 2 RMS(Cart)= 0.00002162 RMS(Int)= 0.00000088 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86201 0.00002 -0.00055 0.00045 -0.00010 2.86191 R2 2.92466 0.00012 0.00035 0.00027 0.00062 2.92528 R3 2.06853 -0.00010 -0.00006 -0.00011 -0.00018 2.06835 R4 2.06265 0.00011 -0.00041 0.00025 -0.00016 2.06250 R5 2.66679 -0.00023 0.00008 -0.00039 -0.00031 2.66649 R6 2.64139 0.00014 0.00024 0.00016 0.00039 2.64178 R7 2.64599 0.00021 0.00062 0.00003 0.00065 2.64664 R8 2.84816 -0.00013 -0.00066 0.00004 -0.00061 2.84755 R9 2.61966 -0.00011 -0.00023 -0.00012 -0.00035 2.61931 R10 2.04573 -0.00004 -0.00017 0.00004 -0.00014 2.04559 R11 2.62522 0.00015 0.00017 0.00018 0.00036 2.62557 R12 2.04706 0.00000 -0.00001 0.00001 0.00000 2.04706 R13 2.62539 -0.00013 -0.00035 -0.00007 -0.00042 2.62497 R14 2.04796 0.00000 0.00004 -0.00002 0.00001 2.04797 R15 2.04901 0.00001 0.00003 -0.00002 0.00001 2.04901 R16 2.29593 0.00031 0.00035 0.00008 0.00044 2.29637 R17 2.87095 -0.00014 -0.00013 -0.00017 -0.00030 2.87065 R18 2.06426 0.00001 -0.00057 0.00047 -0.00010 2.06415 R19 2.06059 -0.00002 -0.00001 -0.00010 -0.00012 2.06047 R20 2.05889 -0.00003 0.00017 -0.00015 0.00002 2.05891 R21 2.89465 0.00005 0.00012 0.00004 0.00016 2.89481 R22 2.89642 -0.00011 -0.00020 -0.00016 -0.00037 2.89605 R23 2.07162 -0.00018 -0.00011 -0.00014 -0.00024 2.07137 R24 2.06234 0.00001 0.00005 -0.00005 -0.00000 2.06234 R25 2.06900 0.00001 -0.00001 0.00003 0.00001 2.06901 R26 2.06473 0.00000 -0.00000 0.00001 0.00001 2.06474 R27 2.06620 -0.00000 -0.00003 0.00000 -0.00003 2.06617 R28 2.06465 0.00000 -0.00004 0.00005 0.00001 2.06466 R29 2.06837 0.00001 0.00004 -0.00002 0.00002 2.06839 A1 2.00964 0.00004 -0.00176 0.00095 -0.00081 2.00882 A2 1.88839 0.00002 0.00001 0.00029 0.00030 1.88870 A3 1.93028 -0.00009 0.00057 -0.00067 -0.00011 1.93017 A4 1.88659 -0.00014 0.00057 -0.00059 -0.00002 1.88657 A5 1.89594 0.00013 -0.00002 0.00003 0.00002 1.89596 A6 1.84546 0.00004 0.00086 -0.00009 0.00077 1.84622 A7 2.16400 -0.00005 0.00080 -0.00075 0.00005 2.16405 A8 2.06273 0.00001 -0.00105 0.00078 -0.00028 2.06246 A9 2.05459 0.00004 0.00018 -0.00002 0.00016 2.05475 A10 2.08846 -0.00000 -0.00039 0.00021 -0.00018 2.08829 A11 2.19481 -0.00005 0.00061 -0.00062 -0.00001 2.19481 A12 1.99990 0.00006 -0.00022 0.00041 0.00019 2.00009 A13 2.12003 -0.00002 0.00015 -0.00015 0.00000 2.12004 A14 2.06079 0.00004 0.00008 0.00014 0.00023 2.06102 A15 2.10232 -0.00002 -0.00023 0.00000 -0.00023 2.10209 A16 2.08044 0.00000 0.00001 0.00005 0.00007 2.08051 A17 2.09704 0.00002 0.00031 -0.00011 0.00020 2.09724 A18 2.10570 -0.00002 -0.00032 0.00005 -0.00027 2.10543 A19 2.08968 -0.00001 0.00004 -0.00004 0.00000 2.08968 A20 2.10193 -0.00002 -0.00014 -0.00005 -0.00019 2.10174 A21 2.09155 0.00003 0.00010 0.00009 0.00019 2.09174 A22 2.13252 -0.00000 0.00002 -0.00005 -0.00004 2.13249 A23 2.07055 -0.00004 -0.00009 -0.00012 -0.00021 2.07034 A24 2.08009 0.00004 0.00008 0.00017 0.00024 2.08033 A25 2.08980 -0.00008 0.00005 -0.00038 -0.00033 2.08947 A26 2.10567 0.00004 0.00166 -0.00055 0.00111 2.10678 A27 2.08512 0.00003 -0.00176 0.00103 -0.00074 2.08438 A28 1.92387 -0.00010 0.00006 -0.00083 -0.00077 1.92311 A29 1.96326 0.00013 0.00020 0.00087 0.00107 1.96432 A30 1.88177 -0.00003 -0.00087 0.00041 -0.00046 1.88130 A31 1.89135 -0.00003 0.00150 -0.00114 0.00036 1.89171 A32 1.87960 0.00003 -0.00023 0.00007 -0.00016 1.87944 A33 1.92236 0.00000 -0.00071 0.00062 -0.00010 1.92227 A34 1.95690 -0.00012 0.00008 -0.00025 -0.00018 1.95672 A35 1.92054 0.00007 0.00053 -0.00031 0.00022 1.92076 A36 1.88650 0.00003 -0.00122 0.00063 -0.00059 1.88591 A37 1.93574 0.00003 -0.00044 0.00030 -0.00014 1.93561 A38 1.87757 0.00003 0.00048 0.00002 0.00051 1.87807 A39 1.88397 -0.00003 0.00056 -0.00038 0.00018 1.88414 A40 1.95177 0.00001 0.00034 -0.00008 0.00026 1.95203 A41 1.93450 -0.00001 -0.00010 -0.00004 -0.00014 1.93436 A42 1.93191 0.00003 -0.00004 0.00013 0.00009 1.93200 A43 1.88282 -0.00001 -0.00006 0.00001 -0.00005 1.88277 A44 1.88156 -0.00001 -0.00018 0.00008 -0.00011 1.88145 A45 1.87859 -0.00001 0.00003 -0.00009 -0.00006 1.87853 A46 1.94909 -0.00000 0.00020 -0.00016 0.00004 1.94913 A47 1.93881 -0.00002 -0.00026 0.00012 -0.00014 1.93867 A48 1.93517 0.00000 -0.00017 0.00014 -0.00003 1.93514 A49 1.88170 0.00001 0.00016 -0.00011 0.00005 1.88175 A50 1.87812 0.00000 0.00007 0.00002 0.00008 1.87821 A51 1.87801 0.00000 0.00001 -0.00001 -0.00000 1.87800 D1 1.18534 0.00020 0.00648 0.00144 0.00792 1.19326 D2 -1.88902 0.00023 0.00769 0.00133 0.00902 -1.88000 D3 -2.98553 0.00005 0.00605 0.00153 0.00757 -2.97796 D4 0.22329 0.00008 0.00726 0.00141 0.00867 0.23197 D5 -0.97187 0.00007 0.00739 0.00122 0.00861 -0.96326 D6 2.23696 0.00010 0.00860 0.00111 0.00971 2.24667 D7 1.07807 -0.00002 0.00328 -0.00002 0.00326 1.08132 D8 -3.04192 -0.00002 0.00316 -0.00004 0.00312 -3.03880 D9 -0.98849 -0.00000 0.00342 -0.00030 0.00311 -0.98538 D10 -1.03522 0.00004 0.00401 -0.00059 0.00343 -1.03180 D11 1.12797 0.00004 0.00389 -0.00060 0.00329 1.13126 D12 -3.10178 0.00005 0.00415 -0.00086 0.00328 -3.09850 D13 -3.02985 -0.00000 0.00272 -0.00019 0.00253 -3.02732 D14 -0.86665 -0.00000 0.00260 -0.00020 0.00239 -0.86426 D15 1.18678 0.00001 0.00285 -0.00047 0.00239 1.18917 D16 -3.04899 0.00006 0.00039 -0.00054 -0.00016 -3.04914 D17 0.09651 0.00008 -0.00281 0.00092 -0.00189 0.09462 D18 0.02566 0.00002 -0.00087 -0.00040 -0.00127 0.02439 D19 -3.11203 0.00004 -0.00406 0.00106 -0.00300 -3.11503 D20 3.08248 -0.00005 -0.00069 0.00037 -0.00032 3.08215 D21 -0.05167 -0.00001 -0.00073 0.00038 -0.00034 -0.05201 D22 0.00385 -0.00002 0.00042 0.00029 0.00071 0.00456 D23 -3.13029 0.00002 0.00038 0.00031 0.00069 -3.12960 D24 -0.03854 -0.00002 0.00050 0.00027 0.00077 -0.03777 D25 3.11226 0.00000 0.00042 0.00006 0.00048 3.11274 D26 3.09957 -0.00004 0.00335 -0.00104 0.00231 3.10189 D27 -0.03282 -0.00001 0.00327 -0.00125 0.00202 -0.03080 D28 -2.48499 0.00003 0.00254 0.00083 0.00337 -2.48162 D29 0.73443 0.00009 0.00352 -0.00067 0.00285 0.73728 D30 0.66033 0.00005 -0.00051 0.00223 0.00172 0.66205 D31 -2.40344 0.00011 0.00046 0.00073 0.00120 -2.40224 D32 0.02070 0.00001 0.00036 -0.00001 0.00034 0.02105 D33 -3.12214 0.00003 0.00069 -0.00008 0.00060 -3.12154 D34 -3.13031 -0.00002 0.00044 0.00020 0.00064 -3.12966 D35 0.01003 0.00000 0.00077 0.00013 0.00090 0.01093 D36 0.00922 -0.00000 -0.00080 -0.00011 -0.00091 0.00831 D37 -3.14097 -0.00002 -0.00074 -0.00015 -0.00089 3.14133 D38 -3.13111 -0.00002 -0.00113 -0.00004 -0.00117 -3.13228 D39 0.00189 -0.00004 -0.00107 -0.00008 -0.00114 0.00074 D40 -0.02161 0.00000 0.00041 -0.00003 0.00038 -0.02123 D41 3.11249 -0.00003 0.00045 -0.00005 0.00040 3.11289 D42 3.12853 0.00002 0.00035 0.00000 0.00036 3.12888 D43 -0.02055 -0.00001 0.00039 -0.00001 0.00037 -0.02018 D44 -1.63436 -0.00002 -0.00343 0.00138 -0.00205 -1.63641 D45 0.47859 -0.00005 -0.00133 -0.00008 -0.00141 0.47719 D46 2.60154 0.00001 -0.00269 0.00152 -0.00117 2.60037 D47 1.58485 0.00004 -0.00253 -0.00006 -0.00259 1.58226 D48 -2.58538 0.00001 -0.00043 -0.00151 -0.00194 -2.58733 D49 -0.46244 0.00007 -0.00179 0.00009 -0.00171 -0.46414 D50 -1.02289 0.00002 0.00155 -0.00012 0.00143 -1.02146 D51 1.07880 0.00001 0.00163 -0.00019 0.00144 1.08024 D52 -3.12120 0.00002 0.00158 -0.00025 0.00133 -3.11987 D53 3.10561 0.00000 0.00112 0.00024 0.00137 3.10698 D54 -1.07589 -0.00000 0.00121 0.00017 0.00138 -1.07451 D55 1.00730 -0.00000 0.00115 0.00011 0.00127 1.00857 D56 1.04895 0.00000 0.00040 0.00052 0.00092 1.04988 D57 -3.13255 -0.00000 0.00049 0.00045 0.00094 -3.13161 D58 -1.04936 -0.00000 0.00043 0.00039 0.00083 -1.04853 D59 1.00857 0.00005 0.00142 0.00031 0.00173 1.01030 D60 3.10998 0.00005 0.00159 0.00014 0.00173 3.11171 D61 -1.08580 0.00005 0.00131 0.00030 0.00161 -1.08419 D62 -3.09918 -0.00003 0.00159 -0.00002 0.00157 -3.09762 D63 -0.99778 -0.00004 0.00176 -0.00019 0.00157 -0.99621 D64 1.08963 -0.00004 0.00148 -0.00003 0.00145 1.09108 D65 -1.04642 0.00000 0.00226 -0.00006 0.00221 -1.04422 D66 1.05498 0.00000 0.00243 -0.00022 0.00221 1.05719 D67 -3.14080 -0.00000 0.00216 -0.00006 0.00209 -3.13871 Item Value Threshold Converged? Maximum Force 0.000306 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.030748 0.001800 NO RMS Displacement 0.007253 0.001200 NO Predicted change in Energy=-3.205188D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.119181 -0.035826 -0.092678 2 6 0 -0.071150 0.039112 1.419160 3 6 0 1.098840 -0.160990 2.182133 4 6 0 1.019281 -0.180882 3.580272 5 6 0 -0.180286 0.036155 4.239934 6 6 0 -1.333383 0.253656 3.495976 7 6 0 -1.270574 0.240809 2.108380 8 1 0 -2.180416 0.384790 1.536413 9 1 0 -2.281867 0.425185 3.991405 10 1 0 -0.214105 0.034473 5.322663 11 1 0 1.927725 -0.363387 4.139901 12 6 0 2.486402 -0.361950 1.629953 13 8 0 3.241279 -1.147155 2.168734 14 6 0 2.988143 0.478144 0.468009 15 1 0 2.808936 -0.039971 -0.476749 16 1 0 2.507570 1.455735 0.420695 17 1 0 4.065351 0.594852 0.582329 18 6 0 0.101186 -1.447920 -0.687407 19 6 0 -0.982110 -2.435963 -0.243713 20 1 0 -1.025021 -2.530603 0.842672 21 1 0 -1.968894 -2.114203 -0.592248 22 1 0 -0.792269 -3.428907 -0.658232 23 6 0 0.175799 -1.368478 -2.216053 24 1 0 0.975023 -0.699860 -2.547185 25 1 0 0.361400 -2.352929 -2.652076 26 1 0 -0.763971 -0.993450 -2.633447 27 1 0 1.063327 -1.824381 -0.321277 28 1 0 -1.099556 0.322497 -0.422003 29 1 0 0.609734 0.646083 -0.534145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514457 0.000000 3 C 2.583410 1.411044 0.000000 4 C 3.848077 2.430605 1.400542 0.000000 5 C 4.333641 2.822886 2.430962 1.386081 0.000000 6 C 3.799542 2.439759 2.795322 2.393941 1.389393 7 C 2.499378 1.397971 2.404372 2.754582 2.402943 8 H 2.660741 2.140617 3.386495 3.838671 3.380990 9 H 4.644295 3.413615 3.878950 3.381409 2.151687 10 H 5.416629 3.906122 3.409539 2.145587 1.083258 11 H 4.712945 3.399991 2.135620 1.082481 2.147871 12 C 3.140522 2.597375 1.506856 2.447238 3.752561 13 O 4.200206 3.597399 2.358548 2.804176 4.170995 14 C 3.199063 3.233684 2.629862 3.741245 4.945879 15 H 2.953201 3.449003 3.163657 4.436456 5.584652 16 H 3.064005 3.107017 2.775064 3.856999 4.881226 17 H 4.285289 4.256734 3.454107 4.343728 5.631666 18 C 1.547991 2.584296 3.299357 4.545477 5.153678 19 C 2.555018 3.117850 3.923084 4.869683 5.182411 20 H 2.814132 2.801007 3.452537 4.146663 4.340877 21 H 2.826775 3.504848 4.574191 5.484236 5.583292 22 H 3.505124 4.106425 4.724749 5.638820 6.031021 23 C 2.524222 3.906029 4.653393 5.976556 6.616612 24 H 2.768182 4.168028 4.761529 6.149555 6.923977 25 H 3.485748 4.741721 5.358917 6.632703 7.314434 26 H 2.790754 4.239082 5.229997 6.515410 6.974536 27 H 2.156273 2.790836 3.005860 4.233806 5.080631 28 H 1.094525 2.127865 3.442126 4.556431 4.760327 29 H 1.091426 2.155788 2.875545 4.216637 4.877292 6 7 8 9 10 6 C 0.000000 7 C 1.389076 0.000000 8 H 2.138819 1.084292 0.000000 9 H 1.083742 2.145342 2.457419 0.000000 10 H 2.153511 3.389736 4.280746 2.490089 0.000000 11 H 3.380859 3.836828 4.920847 4.285390 2.478841 12 C 4.295552 3.834981 4.727108 5.378887 4.591949 13 O 4.965015 4.720901 5.669344 6.024909 4.825266 14 C 5.281530 4.569881 5.278655 6.339569 5.832572 15 H 5.746961 4.837781 5.396932 6.789481 6.540450 16 H 5.065103 4.312621 4.936493 6.062237 5.784184 17 H 6.144272 5.561140 6.321709 7.206787 6.410814 18 C 4.738569 3.542592 3.675583 5.574832 6.198212 19 C 4.619818 3.575005 3.544211 5.273686 6.138194 20 H 3.858395 3.056639 3.211811 4.497874 5.225660 21 H 4.766991 3.650634 3.289515 5.249412 6.533166 22 H 5.577770 4.620577 4.613860 6.220294 6.935444 23 C 6.126681 4.835547 4.765154 6.913023 7.678055 24 H 6.538939 5.253747 5.273428 7.390956 7.992983 25 H 6.889493 5.661515 5.612430 7.670764 8.344300 26 H 6.280871 4.925949 4.614499 6.942997 8.041061 27 H 4.963253 3.951625 4.342041 5.903398 6.077929 28 H 3.925554 2.537471 2.237752 4.570184 5.819636 29 H 4.491278 3.268447 3.484311 5.375013 5.946005 11 12 13 14 15 11 H 0.000000 12 C 2.571374 0.000000 13 O 2.495038 1.215184 0.000000 14 C 3.913496 1.519083 2.366039 0.000000 15 H 4.711113 2.155433 2.900234 1.092303 0.000000 16 H 4.180660 2.183284 3.220094 1.090354 1.770131 17 H 4.259576 2.122750 2.496070 1.089526 1.761597 18 C 5.274026 3.498391 4.255370 3.657763 3.059184 19 C 5.654978 4.454517 5.031693 4.976091 4.490781 20 H 4.928210 4.201542 4.676931 5.029754 4.758503 21 H 6.375126 5.278089 5.975291 5.693560 5.209936 22 H 6.310139 5.039017 5.428410 5.552025 4.948383 23 C 6.669153 4.598232 5.354671 4.303892 3.423963 24 H 6.762986 4.454989 5.251274 3.812053 2.843483 25 H 7.248627 5.178359 5.743501 4.964845 4.009022 26 H 7.315768 5.398175 6.255125 5.085566 4.280903 27 H 4.773237 2.823321 3.376723 3.103146 2.501088 28 H 5.517775 4.187849 5.264470 4.186363 3.925645 29 H 4.960125 3.036665 4.176876 2.586378 2.304442 16 17 18 19 20 16 H 0.000000 17 H 1.787156 0.000000 18 C 3.930621 4.636782 0.000000 19 C 5.269214 5.945170 1.531869 0.000000 20 H 5.343047 5.978975 2.186707 1.091343 0.000000 21 H 5.814571 6.717941 2.176745 1.094874 1.767280 22 H 5.992724 6.428538 2.173343 1.092613 1.764607 23 C 4.512845 5.178245 1.532526 2.523965 3.485441 24 H 3.975375 4.584786 2.186770 3.485743 4.340844 25 H 5.343584 5.733240 2.178687 2.759008 3.763906 26 H 5.101889 6.015503 2.177640 2.799867 3.809776 27 H 3.659989 3.959968 1.096124 2.136319 2.492935 28 H 3.873723 5.268693 2.155597 2.766710 3.121720 29 H 2.273552 3.631864 2.160315 3.480995 3.828758 21 22 23 24 25 21 H 0.000000 22 H 1.765572 0.000000 23 C 2.791514 2.758500 0.000000 24 H 3.806415 3.760207 1.093370 0.000000 25 H 3.119318 2.542457 1.092569 1.766401 0.000000 26 H 2.621912 3.135876 1.094546 1.765711 1.764933 27 H 3.058069 2.476141 2.141432 2.495399 2.490921 28 H 2.592728 3.771373 2.775705 3.140938 3.776972 29 H 3.777814 4.311212 2.659994 2.448945 3.679860 26 27 28 29 26 H 0.000000 27 H 3.061960 0.000000 28 H 2.595153 3.049146 0.000000 29 H 2.997032 2.520765 1.743260 0.000000 Stoichiometry C12H16O Framework group C1[X(C12H16O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.183632 -0.528267 -0.877456 2 6 0 -0.289028 -0.604839 -0.532508 3 6 0 -1.040034 0.480903 -0.034312 4 6 0 -2.369071 0.281215 0.359774 5 6 0 -2.984068 -0.954294 0.231249 6 6 0 -2.257222 -2.023768 -0.277015 7 6 0 -0.928082 -1.843690 -0.638251 8 1 0 -0.361288 -2.690567 -1.008699 9 1 0 -2.718405 -2.998443 -0.385703 10 1 0 -4.018904 -1.080436 0.525612 11 1 0 -2.913218 1.125340 0.763657 12 6 0 -0.544667 1.895183 0.123918 13 8 0 -0.890978 2.550584 1.086825 14 6 0 0.302210 2.545961 -0.956315 15 1 0 1.363446 2.415900 -0.732732 16 1 0 0.106245 2.133442 -1.946415 17 1 0 0.090485 3.614673 -0.946598 18 6 0 2.132707 -0.346944 0.331946 19 6 0 2.052903 -1.523983 1.309101 20 1 0 1.041051 -1.665310 1.692786 21 1 0 2.361042 -2.455290 0.822822 22 1 0 2.714486 -1.362107 2.163447 23 6 0 3.570526 -0.137302 -0.155254 24 1 0 3.649843 0.727623 -0.819386 25 1 0 4.250622 0.022726 0.684727 26 1 0 3.926765 -1.012641 -0.707437 27 1 0 1.824543 0.554925 0.873384 28 1 0 1.462761 -1.452547 -1.392993 29 1 0 1.369517 0.276994 -1.590345 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9730462 0.6748204 0.4687225 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 447 symmetry adapted basis functions of A symmetry. 447 basis functions, 674 primitive gaussians, 473 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 785.6436328216 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 447 RedAO= T EigKep= 1.59D-06 NBF= 447 NBsUse= 446 1.00D-06 EigRej= 6.35D-07 NBFU= 446 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146500/Gau-2732612.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999997 -0.001373 -0.000044 -0.001804 Ang= -0.26 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -542.306165218 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000071165 -0.000105255 0.000024674 2 6 0.000082861 0.000015762 0.000079768 3 6 -0.000112936 0.000097613 -0.000076815 4 6 -0.000026766 -0.000035069 0.000045732 5 6 0.000096696 -0.000022575 0.000005284 6 6 -0.000071482 0.000040115 -0.000084662 7 6 -0.000046077 -0.000019129 0.000124622 8 1 0.000007919 -0.000014368 -0.000019469 9 1 0.000004883 -0.000018612 0.000009005 10 1 0.000002965 0.000016183 0.000001665 11 1 0.000007371 -0.000004272 0.000004381 12 6 0.000027139 -0.000001346 -0.000291571 13 8 -0.000024328 -0.000029980 0.000109672 14 6 0.000045552 0.000127935 0.000271909 15 1 -0.000058388 -0.000023126 -0.000068304 16 1 -0.000042380 -0.000010248 -0.000060636 17 1 -0.000029292 -0.000034014 -0.000022013 18 6 0.000026112 -0.000056669 -0.000086694 19 6 0.000000476 0.000029742 0.000024770 20 1 0.000002030 0.000010282 0.000008697 21 1 -0.000002683 0.000002578 -0.000005870 22 1 -0.000005204 -0.000001718 0.000003172 23 6 -0.000018287 0.000008309 0.000039057 24 1 0.000002991 -0.000003063 -0.000001434 25 1 -0.000002669 -0.000003153 -0.000006483 26 1 0.000001499 0.000001738 -0.000012595 27 1 -0.000075533 -0.000009167 -0.000020933 28 1 0.000041975 -0.000016941 0.000012174 29 1 0.000094389 0.000058448 -0.000007104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291571 RMS 0.000063445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000235673 RMS 0.000047862 Search for a local minimum. Step number 17 out of a maximum of 157 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 12 13 14 15 16 17 DE= -5.61D-06 DEPred=-3.21D-06 R= 1.75D+00 TightC=F SS= 1.41D+00 RLast= 2.56D-02 DXNew= 1.4423D+00 7.6831D-02 Trust test= 1.75D+00 RLast= 2.56D-02 DXMaxT set to 8.58D-01 ITU= 1 1 1 1 1 1 1 1 -1 1 1 0 0 0 -1 0 0 Eigenvalues --- 0.00144 0.00311 0.00342 0.00356 0.00494 Eigenvalues --- 0.00805 0.01560 0.02093 0.02148 0.02181 Eigenvalues --- 0.02185 0.02231 0.02249 0.02258 0.02784 Eigenvalues --- 0.03480 0.03644 0.04087 0.04870 0.05247 Eigenvalues --- 0.05327 0.05420 0.05438 0.05518 0.05565 Eigenvalues --- 0.06944 0.07227 0.09722 0.13060 0.14396 Eigenvalues --- 0.15866 0.15979 0.15996 0.16000 0.16001 Eigenvalues --- 0.16002 0.16009 0.16022 0.16046 0.16098 Eigenvalues --- 0.16196 0.16331 0.16978 0.17295 0.21687 Eigenvalues --- 0.22085 0.22604 0.24497 0.24729 0.25680 Eigenvalues --- 0.27695 0.29093 0.29306 0.29848 0.30112 Eigenvalues --- 0.32280 0.33863 0.34011 0.34202 0.34213 Eigenvalues --- 0.34381 0.34458 0.34462 0.34555 0.34560 Eigenvalues --- 0.34634 0.34963 0.35402 0.35482 0.35552 Eigenvalues --- 0.35618 0.36038 0.36736 0.37618 0.42533 Eigenvalues --- 0.44675 0.46398 0.46985 0.48133 0.64922 Eigenvalues --- 0.96854 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 RFO step: Lambda=-3.55011762D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.66953 -0.46503 -0.37788 0.17672 0.02588 RFO-DIIS coefs: -0.02921 Iteration 1 RMS(Cart)= 0.00567554 RMS(Int)= 0.00000815 Iteration 2 RMS(Cart)= 0.00001284 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86191 0.00003 -0.00013 0.00005 -0.00007 2.86183 R2 2.92528 0.00003 0.00033 0.00001 0.00034 2.92562 R3 2.06835 -0.00005 -0.00013 0.00003 -0.00010 2.06826 R4 2.06250 0.00010 -0.00017 0.00010 -0.00006 2.06243 R5 2.66649 -0.00024 -0.00041 -0.00010 -0.00051 2.66598 R6 2.64178 0.00006 0.00026 0.00002 0.00027 2.64205 R7 2.64664 0.00002 0.00040 -0.00008 0.00032 2.64696 R8 2.84755 -0.00006 -0.00056 0.00025 -0.00032 2.84723 R9 2.61931 -0.00004 -0.00031 0.00005 -0.00026 2.61905 R10 2.04559 0.00001 -0.00006 0.00004 -0.00002 2.04557 R11 2.62557 0.00009 0.00036 -0.00002 0.00034 2.62591 R12 2.04706 0.00000 -0.00000 0.00001 0.00001 2.04707 R13 2.62497 -0.00004 -0.00032 0.00002 -0.00030 2.62467 R14 2.04797 -0.00000 0.00000 -0.00001 -0.00001 2.04797 R15 2.04901 0.00000 0.00003 -0.00002 0.00001 2.04902 R16 2.29637 0.00005 0.00032 -0.00011 0.00022 2.29658 R17 2.87065 -0.00009 -0.00023 -0.00016 -0.00039 2.87026 R18 2.06415 0.00008 -0.00007 0.00031 0.00023 2.06439 R19 2.06047 0.00001 -0.00009 0.00000 -0.00009 2.06039 R20 2.05891 -0.00004 0.00002 -0.00006 -0.00004 2.05887 R21 2.89481 -0.00001 0.00004 -0.00001 0.00003 2.89484 R22 2.89605 -0.00002 -0.00019 -0.00002 -0.00020 2.89585 R23 2.07137 -0.00007 -0.00012 0.00001 -0.00010 2.07127 R24 2.06234 0.00001 0.00002 -0.00003 -0.00001 2.06233 R25 2.06901 0.00000 -0.00000 0.00002 0.00002 2.06903 R26 2.06474 -0.00000 0.00000 0.00001 0.00001 2.06475 R27 2.06617 0.00000 -0.00002 0.00001 -0.00001 2.06616 R28 2.06466 0.00000 0.00000 0.00002 0.00002 2.06468 R29 2.06839 0.00000 0.00002 0.00000 0.00002 2.06841 A1 2.00882 0.00008 -0.00080 0.00058 -0.00022 2.00860 A2 1.88870 -0.00001 0.00014 -0.00008 0.00006 1.88876 A3 1.93017 -0.00005 0.00024 -0.00025 -0.00000 1.93017 A4 1.88657 -0.00009 0.00003 -0.00023 -0.00020 1.88637 A5 1.89596 0.00005 0.00006 0.00004 0.00010 1.89606 A6 1.84622 0.00002 0.00042 -0.00012 0.00030 1.84653 A7 2.16405 -0.00016 -0.00004 -0.00034 -0.00039 2.16366 A8 2.06246 0.00014 -0.00017 0.00037 0.00020 2.06266 A9 2.05475 0.00002 0.00017 -0.00002 0.00015 2.05491 A10 2.08829 0.00006 0.00001 0.00005 0.00005 2.08833 A11 2.19481 -0.00015 0.00012 -0.00036 -0.00024 2.19456 A12 2.00009 0.00008 -0.00012 0.00031 0.00019 2.00029 A13 2.12004 -0.00004 -0.00013 -0.00003 -0.00016 2.11988 A14 2.06102 0.00002 -0.00001 0.00014 0.00013 2.06115 A15 2.10209 0.00002 0.00014 -0.00011 0.00002 2.10212 A16 2.08051 -0.00000 0.00008 0.00001 0.00009 2.08060 A17 2.09724 0.00000 0.00011 -0.00002 0.00009 2.09733 A18 2.10543 0.00000 -0.00018 0.00001 -0.00018 2.10525 A19 2.08968 -0.00002 0.00003 -0.00004 -0.00001 2.08967 A20 2.10174 -0.00000 -0.00012 -0.00005 -0.00017 2.10157 A21 2.09174 0.00002 0.00009 0.00008 0.00017 2.09191 A22 2.13249 -0.00002 -0.00014 0.00001 -0.00013 2.13235 A23 2.07034 -0.00001 -0.00012 -0.00004 -0.00016 2.07018 A24 2.08033 0.00003 0.00027 0.00003 0.00029 2.08063 A25 2.08947 -0.00005 -0.00060 0.00025 -0.00035 2.08912 A26 2.10678 -0.00012 0.00097 -0.00052 0.00045 2.10722 A27 2.08438 0.00017 -0.00037 0.00026 -0.00012 2.08426 A28 1.92311 -0.00004 -0.00062 -0.00022 -0.00084 1.92227 A29 1.96432 0.00004 0.00087 -0.00008 0.00079 1.96511 A30 1.88130 0.00002 -0.00038 0.00044 0.00006 1.88136 A31 1.89171 -0.00005 0.00029 -0.00046 -0.00017 1.89154 A32 1.87944 0.00001 -0.00017 -0.00008 -0.00025 1.87920 A33 1.92227 0.00003 -0.00004 0.00041 0.00036 1.92263 A34 1.95672 -0.00008 -0.00037 0.00012 -0.00025 1.95647 A35 1.92076 0.00002 0.00031 -0.00031 0.00000 1.92076 A36 1.88591 0.00003 -0.00044 0.00026 -0.00017 1.88573 A37 1.93561 0.00004 -0.00005 0.00010 0.00005 1.93565 A38 1.87807 -0.00000 0.00021 -0.00001 0.00020 1.87827 A39 1.88414 -0.00001 0.00036 -0.00017 0.00020 1.88434 A40 1.95203 -0.00001 0.00017 -0.00012 0.00004 1.95207 A41 1.93436 -0.00001 -0.00016 0.00008 -0.00008 1.93428 A42 1.93200 0.00001 0.00005 0.00004 0.00009 1.93209 A43 1.88277 0.00001 -0.00002 0.00005 0.00002 1.88279 A44 1.88145 0.00000 -0.00003 0.00001 -0.00002 1.88143 A45 1.87853 -0.00000 -0.00000 -0.00005 -0.00006 1.87847 A46 1.94913 -0.00000 0.00010 -0.00011 -0.00001 1.94912 A47 1.93867 0.00000 -0.00010 0.00006 -0.00004 1.93863 A48 1.93514 0.00002 0.00001 0.00011 0.00012 1.93526 A49 1.88175 -0.00000 0.00002 -0.00006 -0.00005 1.88170 A50 1.87821 -0.00001 -0.00001 0.00002 0.00001 1.87822 A51 1.87800 -0.00001 -0.00003 -0.00002 -0.00004 1.87796 D1 1.19326 0.00012 0.00639 0.00082 0.00721 1.20047 D2 -1.88000 0.00012 0.00717 0.00065 0.00782 -1.87218 D3 -2.97796 0.00005 0.00600 0.00085 0.00685 -2.97111 D4 0.23197 0.00005 0.00679 0.00067 0.00746 0.23943 D5 -0.96326 0.00003 0.00672 0.00053 0.00725 -0.95601 D6 2.24667 0.00004 0.00750 0.00035 0.00786 2.25452 D7 1.08132 -0.00003 0.00066 -0.00024 0.00042 1.08174 D8 -3.03880 -0.00002 0.00055 -0.00025 0.00030 -3.03850 D9 -0.98538 -0.00000 0.00090 -0.00047 0.00044 -0.98494 D10 -1.03180 -0.00000 0.00098 -0.00034 0.00063 -1.03117 D11 1.13126 0.00001 0.00087 -0.00035 0.00051 1.13178 D12 -3.09850 0.00002 0.00122 -0.00057 0.00065 -3.09785 D13 -3.02732 -0.00001 0.00044 -0.00011 0.00033 -3.02699 D14 -0.86426 0.00001 0.00033 -0.00012 0.00021 -0.86404 D15 1.18917 0.00002 0.00068 -0.00033 0.00035 1.18952 D16 -3.04914 0.00002 -0.00015 0.00067 0.00052 -3.04862 D17 0.09462 0.00004 -0.00156 0.00067 -0.00089 0.09373 D18 0.02439 0.00002 -0.00095 0.00086 -0.00009 0.02431 D19 -3.11503 0.00004 -0.00235 0.00086 -0.00150 -3.11652 D20 3.08215 -0.00002 -0.00016 -0.00017 -0.00033 3.08182 D21 -0.05201 -0.00001 -0.00033 -0.00001 -0.00034 -0.05235 D22 0.00456 -0.00001 0.00058 -0.00032 0.00026 0.00482 D23 -3.12960 0.00001 0.00041 -0.00016 0.00025 -3.12935 D24 -0.03777 -0.00002 0.00057 -0.00083 -0.00026 -0.03803 D25 3.11274 -0.00000 0.00031 -0.00044 -0.00013 3.11261 D26 3.10189 -0.00004 0.00182 -0.00083 0.00099 3.10288 D27 -0.03080 -0.00002 0.00157 -0.00043 0.00113 -0.02966 D28 -2.48162 -0.00001 0.00127 0.00026 0.00154 -2.48008 D29 0.73728 0.00003 0.00134 0.00048 0.00183 0.73911 D30 0.66205 0.00001 -0.00007 0.00026 0.00019 0.66224 D31 -2.40224 0.00005 0.00000 0.00048 0.00048 -2.40176 D32 0.02105 0.00001 0.00023 0.00022 0.00045 0.02150 D33 -3.12154 0.00001 0.00045 0.00018 0.00062 -3.12092 D34 -3.12966 -0.00001 0.00049 -0.00018 0.00031 -3.12936 D35 0.01093 -0.00000 0.00071 -0.00023 0.00048 0.01142 D36 0.00831 0.00000 -0.00061 0.00033 -0.00028 0.00804 D37 3.14133 -0.00001 -0.00057 -0.00005 -0.00062 3.14071 D38 -3.13228 -0.00000 -0.00083 0.00038 -0.00045 -3.13273 D39 0.00074 -0.00002 -0.00079 -0.00001 -0.00080 -0.00006 D40 -0.02123 -0.00000 0.00020 -0.00028 -0.00008 -0.02131 D41 3.11289 -0.00002 0.00037 -0.00044 -0.00007 3.11281 D42 3.12888 0.00001 0.00016 0.00011 0.00027 3.12915 D43 -0.02018 -0.00001 0.00033 -0.00006 0.00028 -0.01991 D44 -1.63641 0.00000 -0.00298 0.00035 -0.00263 -1.63904 D45 0.47719 -0.00006 -0.00245 -0.00045 -0.00290 0.47428 D46 2.60037 0.00000 -0.00221 0.00031 -0.00191 2.59847 D47 1.58226 0.00005 -0.00290 0.00057 -0.00233 1.57993 D48 -2.58733 -0.00002 -0.00237 -0.00024 -0.00260 -2.58993 D49 -0.46414 0.00005 -0.00213 0.00052 -0.00160 -0.46575 D50 -1.02146 0.00001 0.00149 -0.00076 0.00073 -1.02072 D51 1.08024 0.00000 0.00146 -0.00073 0.00074 1.08097 D52 -3.11987 0.00000 0.00139 -0.00072 0.00067 -3.11920 D53 3.10698 0.00001 0.00140 -0.00052 0.00088 3.10786 D54 -1.07451 0.00000 0.00137 -0.00049 0.00088 -1.07363 D55 1.00857 0.00000 0.00130 -0.00048 0.00082 1.00939 D56 1.04988 0.00000 0.00087 -0.00037 0.00050 1.05038 D57 -3.13161 -0.00000 0.00084 -0.00034 0.00050 -3.13111 D58 -1.04853 -0.00000 0.00077 -0.00033 0.00043 -1.04810 D59 1.01030 0.00004 0.00146 -0.00034 0.00112 1.01142 D60 3.11171 0.00003 0.00148 -0.00045 0.00103 3.11273 D61 -1.08419 0.00004 0.00139 -0.00036 0.00103 -1.08316 D62 -3.09762 -0.00002 0.00117 -0.00034 0.00083 -3.09678 D63 -0.99621 -0.00002 0.00119 -0.00045 0.00074 -0.99547 D64 1.09108 -0.00002 0.00110 -0.00036 0.00074 1.09182 D65 -1.04422 -0.00001 0.00161 -0.00039 0.00122 -1.04300 D66 1.05719 -0.00001 0.00162 -0.00050 0.00112 1.05831 D67 -3.13871 -0.00001 0.00153 -0.00041 0.00112 -3.13758 Item Value Threshold Converged? Maximum Force 0.000236 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.022680 0.001800 NO RMS Displacement 0.005674 0.001200 NO Predicted change in Energy=-1.764469D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.115765 -0.036892 -0.093018 2 6 0 -0.069007 0.038236 1.418813 3 6 0 1.101012 -0.158858 2.182024 4 6 0 1.020999 -0.179637 3.580295 5 6 0 -0.179337 0.033992 4.239378 6 6 0 -1.332922 0.248370 3.494935 7 6 0 -1.269525 0.236141 2.107519 8 1 0 -2.179404 0.377536 1.534956 9 1 0 -2.282074 0.416624 3.990201 10 1 0 -0.213691 0.032320 5.322092 11 1 0 1.929653 -0.359931 4.140279 12 6 0 2.488819 -0.357276 1.630000 13 8 0 3.244566 -1.141902 2.168664 14 6 0 2.990146 0.484264 0.469194 15 1 0 2.814031 -0.035177 -0.475562 16 1 0 2.506894 1.460392 0.420060 17 1 0 4.066850 0.603759 0.585176 18 6 0 0.098776 -1.450444 -0.686887 19 6 0 -0.990057 -2.432852 -0.244179 20 1 0 -1.035513 -2.526132 0.842214 21 1 0 -1.974610 -2.106711 -0.594981 22 1 0 -0.804270 -3.427160 -0.657273 23 6 0 0.175866 -1.372047 -2.215358 24 1 0 0.979420 -0.708241 -2.545680 25 1 0 0.356386 -2.357749 -2.650714 26 1 0 -0.761134 -0.991797 -2.634278 27 1 0 1.058535 -1.831157 -0.319070 28 1 0 -1.094195 0.325490 -0.423515 29 1 0 0.616767 0.641476 -0.533870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514418 0.000000 3 C 2.582874 1.410774 0.000000 4 C 3.847835 2.430554 1.400713 0.000000 5 C 4.333442 2.822725 2.430882 1.385941 0.000000 6 C 3.799506 2.439656 2.795282 2.394039 1.389573 7 C 2.499614 1.398115 2.404376 2.754713 2.402956 8 H 2.660950 2.140651 3.386376 3.838806 3.381152 9 H 4.644485 3.413632 3.878912 3.381397 2.151744 10 H 5.416437 3.905964 3.409548 2.145517 1.083260 11 H 4.712631 3.399935 2.135846 1.082469 2.147751 12 C 3.139314 2.596826 1.506688 2.447387 3.752466 13 O 4.198581 3.596494 2.358257 2.804087 4.170575 14 C 3.199120 3.234059 2.629871 3.741291 4.945974 15 H 2.954665 3.450500 3.164253 4.436869 5.585310 16 H 3.063241 3.107298 2.775426 3.858065 4.882380 17 H 4.285400 4.256769 3.453651 4.343001 5.630979 18 C 1.548173 2.584239 3.302018 4.546900 5.152571 19 C 2.554968 3.117715 3.928114 4.873185 5.181204 20 H 2.813701 2.800461 3.458875 4.151189 4.339124 21 H 2.826911 3.505350 4.578792 5.488189 5.583604 22 H 3.505188 4.106058 4.730064 5.642252 6.028873 23 C 2.524286 3.905900 4.654534 5.977097 6.615643 24 H 2.768698 4.168168 4.761070 6.148880 6.923195 25 H 3.485845 4.741597 5.361431 6.634106 7.313056 26 H 2.790403 4.238814 5.230501 6.515867 6.974086 27 H 2.156262 2.790379 3.008963 4.234853 5.078440 28 H 1.094474 2.127839 3.441274 4.556281 4.760726 29 H 1.091392 2.155726 2.872474 4.214734 4.877162 6 7 8 9 10 6 C 0.000000 7 C 1.388917 0.000000 8 H 2.138862 1.084297 0.000000 9 H 1.083738 2.145302 2.457701 0.000000 10 H 2.153569 3.389662 4.280841 2.489946 0.000000 11 H 3.380961 3.836947 4.920967 4.285348 2.478804 12 C 4.295404 3.834752 4.726657 5.378745 4.592047 13 O 4.964398 4.720144 5.668309 6.024181 4.825189 14 C 5.282014 4.570610 5.279346 6.340219 5.832620 15 H 5.748257 4.839561 5.398787 6.790983 6.540982 16 H 5.066363 4.313658 4.937302 6.063792 5.785403 17 H 6.144146 5.561436 6.322100 7.206806 6.409988 18 C 4.735332 3.539142 3.669905 5.570417 6.197101 19 C 4.613836 3.568208 3.532442 5.264864 6.137035 20 H 3.850097 3.047280 3.196821 4.485928 5.224019 21 H 4.762938 3.645491 3.278728 5.242675 6.533608 22 H 5.570442 4.613059 4.601367 6.209476 6.933224 23 C 6.124511 4.833496 4.761638 6.910121 7.677054 24 H 6.538429 5.253748 5.273393 7.390561 7.992107 25 H 6.885827 5.657971 5.606411 7.665531 8.342844 26 H 6.279506 4.924523 4.611841 6.941226 8.040667 27 H 4.958844 3.947394 4.335895 5.897627 6.075674 28 H 3.926473 2.538672 2.239643 4.571680 5.820072 29 H 4.493004 3.270983 3.488306 5.377830 5.945841 11 12 13 14 15 11 H 0.000000 12 C 2.571804 0.000000 13 O 2.495544 1.215298 0.000000 14 C 3.913334 1.518878 2.365870 0.000000 15 H 4.711006 2.154739 2.898643 1.092428 0.000000 16 H 4.181724 2.183620 3.220824 1.090309 1.770084 17 H 4.258529 2.122599 2.496181 1.089505 1.761522 18 C 5.276634 3.503611 4.259738 3.666012 3.069242 19 C 5.660847 4.463535 5.041865 4.986029 4.502607 20 H 4.935775 4.212536 4.689845 5.040591 4.770784 21 H 6.381003 5.285193 5.984011 5.700388 5.218869 22 H 6.316545 5.049777 5.440717 5.564689 4.962930 23 C 6.670403 4.600683 5.356261 4.309627 3.431330 24 H 6.762123 4.453960 5.248236 3.815042 2.846787 25 H 7.251485 5.183982 5.748589 4.974691 4.020652 26 H 7.316708 5.398970 6.255910 5.087474 4.284504 27 H 4.775893 2.831415 3.382696 3.116674 2.516307 28 H 5.517398 4.185819 5.262840 4.183776 3.925177 29 H 4.957233 3.030580 4.170067 2.581430 2.299832 16 17 18 19 20 16 H 0.000000 17 H 1.787330 0.000000 18 C 3.936665 4.645806 0.000000 19 C 5.275152 5.956606 1.531885 0.000000 20 H 5.349694 5.991360 2.186748 1.091338 0.000000 21 H 5.817079 6.725969 2.176709 1.094885 1.767299 22 H 6.001051 6.443586 2.173425 1.092617 1.764592 23 C 4.516838 5.185225 1.532420 2.523931 3.485412 24 H 3.978914 4.588663 2.186666 3.485689 4.340795 25 H 5.350938 5.745351 2.178573 2.758615 3.763812 26 H 5.101197 6.018315 2.177643 2.800288 3.809916 27 H 3.671287 3.974474 1.096070 2.136440 2.493312 28 H 3.868780 5.266050 2.155570 2.766126 3.120458 29 H 2.270063 3.627225 2.160522 3.480990 3.828495 21 22 23 24 25 21 H 0.000000 22 H 1.765548 0.000000 23 C 2.791039 2.758946 0.000000 24 H 3.806210 3.760339 1.093367 0.000000 25 H 3.118108 2.542552 1.092579 1.766375 0.000000 26 H 2.621886 3.137100 1.094556 1.765724 1.764920 27 H 3.058108 2.476217 2.141446 2.494992 2.491360 28 H 2.592322 3.771085 2.775858 3.141983 3.776820 29 H 3.777764 4.311423 2.660088 2.449618 3.680241 26 27 28 29 26 H 0.000000 27 H 3.062009 0.000000 28 H 2.594927 3.048979 0.000000 29 H 2.996315 2.520954 1.743392 0.000000 Stoichiometry C12H16O Framework group C1[X(C12H16O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.185826 -0.518964 -0.877548 2 6 0 -0.286529 -0.602725 -0.533140 3 6 0 -1.042243 0.479245 -0.034620 4 6 0 -2.370454 0.273441 0.359711 5 6 0 -2.979746 -0.964677 0.230634 6 6 0 -2.247948 -2.030873 -0.277902 7 6 0 -0.919802 -1.844685 -0.639088 8 1 0 -0.348877 -2.688730 -1.009670 9 1 0 -2.704745 -3.007631 -0.386389 10 1 0 -4.014108 -1.095672 0.524554 11 1 0 -2.918400 1.114881 0.764029 12 6 0 -0.552495 1.895107 0.125347 13 8 0 -0.901115 2.547459 1.089634 14 6 0 0.290738 2.551432 -0.954092 15 1 0 1.352559 2.427267 -0.729333 16 1 0 0.098494 2.138537 -1.944715 17 1 0 0.073095 3.618925 -0.943539 18 6 0 2.134262 -0.343932 0.333515 19 6 0 2.058148 -1.529114 1.301102 20 1 0 1.046560 -1.677385 1.682839 21 1 0 2.370208 -2.455264 0.807506 22 1 0 2.718471 -1.371744 2.157268 23 6 0 3.571327 -0.125679 -0.151788 24 1 0 3.648018 0.745350 -0.808200 25 1 0 4.250934 0.029000 0.689603 26 1 0 3.930318 -0.994987 -0.711682 27 1 0 1.822805 0.552532 0.881890 28 1 0 1.467915 -1.438503 -1.399799 29 1 0 1.369167 0.292292 -1.584220 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9720461 0.6751716 0.4684270 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 447 symmetry adapted basis functions of A symmetry. 447 basis functions, 674 primitive gaussians, 473 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 785.5850743166 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 447 RedAO= T EigKep= 1.59D-06 NBF= 447 NBsUse= 446 1.00D-06 EigRej= 6.36D-07 NBFU= 446 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146500/Gau-2732612.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999998 -0.001072 0.000026 -0.001647 Ang= -0.23 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -542.306167302 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043169 -0.000096310 0.000017704 2 6 -0.000020319 0.000024621 0.000028796 3 6 -0.000101472 0.000011856 0.000051631 4 6 0.000016281 -0.000000487 -0.000050884 5 6 -0.000018686 0.000014942 -0.000001963 6 6 -0.000014254 0.000003505 0.000019769 7 6 0.000013749 -0.000002299 0.000012710 8 1 0.000003315 -0.000002800 -0.000000731 9 1 0.000002076 0.000002324 0.000000829 10 1 0.000006495 -0.000005058 0.000000598 11 1 0.000015318 -0.000005987 -0.000001466 12 6 0.000160447 -0.000063403 -0.000057564 13 8 -0.000081036 0.000035186 0.000018942 14 6 0.000030678 0.000025366 0.000086487 15 1 -0.000022972 0.000013750 -0.000046959 16 1 -0.000041122 0.000004487 -0.000016961 17 1 -0.000019016 -0.000013725 -0.000011876 18 6 -0.000020767 0.000015882 -0.000004529 19 6 0.000013426 0.000011990 0.000008350 20 1 0.000005578 0.000004255 0.000003129 21 1 0.000000789 0.000000678 -0.000001040 22 1 0.000000343 0.000002411 -0.000002112 23 6 -0.000007940 0.000002173 -0.000007317 24 1 0.000000843 0.000000264 -0.000002145 25 1 0.000001782 0.000000509 -0.000007586 26 1 0.000002407 -0.000001775 -0.000003837 27 1 -0.000016082 -0.000019439 -0.000001873 28 1 0.000013030 0.000008983 -0.000008374 29 1 0.000033937 0.000028101 -0.000021731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000160447 RMS 0.000032490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000122289 RMS 0.000023853 Search for a local minimum. Step number 18 out of a maximum of 157 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 12 13 14 15 16 17 18 DE= -2.08D-06 DEPred=-1.76D-06 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.99D-02 DXNew= 1.4423D+00 5.9820D-02 Trust test= 1.18D+00 RLast= 1.99D-02 DXMaxT set to 8.58D-01 ITU= 1 1 1 1 1 1 1 1 1 -1 1 1 0 0 0 -1 0 0 Eigenvalues --- 0.00148 0.00315 0.00342 0.00355 0.00521 Eigenvalues --- 0.00748 0.01553 0.02089 0.02147 0.02181 Eigenvalues --- 0.02194 0.02236 0.02251 0.02260 0.02682 Eigenvalues --- 0.03477 0.03626 0.03974 0.04876 0.05187 Eigenvalues --- 0.05364 0.05416 0.05438 0.05518 0.05565 Eigenvalues --- 0.06651 0.07253 0.09720 0.12934 0.14397 Eigenvalues --- 0.15863 0.15982 0.15997 0.16000 0.16002 Eigenvalues --- 0.16002 0.16009 0.16021 0.16056 0.16089 Eigenvalues --- 0.16200 0.16383 0.16931 0.17302 0.21633 Eigenvalues --- 0.22087 0.22677 0.24462 0.24868 0.25673 Eigenvalues --- 0.27381 0.28721 0.29234 0.29885 0.30385 Eigenvalues --- 0.32338 0.33987 0.34010 0.34202 0.34213 Eigenvalues --- 0.34333 0.34458 0.34462 0.34560 0.34576 Eigenvalues --- 0.34649 0.34938 0.35245 0.35471 0.35543 Eigenvalues --- 0.35618 0.35994 0.36857 0.37548 0.42654 Eigenvalues --- 0.44903 0.46463 0.46942 0.48105 0.58512 Eigenvalues --- 0.97433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 RFO step: Lambda=-4.22061953D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.55683 -0.73126 0.08517 0.03939 0.05802 RFO-DIIS coefs: 0.02089 -0.02905 Iteration 1 RMS(Cart)= 0.00146636 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86183 0.00003 0.00006 -0.00000 0.00006 2.86189 R2 2.92562 -0.00001 0.00002 -0.00008 -0.00006 2.92557 R3 2.06826 -0.00001 -0.00001 0.00003 0.00002 2.06827 R4 2.06243 0.00005 0.00005 0.00002 0.00007 2.06250 R5 2.66598 -0.00007 -0.00035 0.00015 -0.00020 2.66578 R6 2.64205 0.00001 0.00006 -0.00003 0.00004 2.64209 R7 2.64696 -0.00005 -0.00001 -0.00008 -0.00010 2.64687 R8 2.84723 0.00003 -0.00002 0.00020 0.00018 2.84740 R9 2.61905 0.00002 -0.00009 0.00009 0.00001 2.61905 R10 2.04557 0.00001 0.00005 -0.00001 0.00004 2.04561 R11 2.62591 0.00001 0.00015 -0.00009 0.00006 2.62597 R12 2.04707 0.00000 0.00000 -0.00000 0.00000 2.04707 R13 2.62467 0.00002 -0.00007 0.00006 -0.00000 2.62467 R14 2.04797 -0.00000 -0.00001 0.00001 -0.00001 2.04796 R15 2.04902 -0.00000 0.00000 -0.00000 -0.00000 2.04902 R16 2.29658 -0.00006 -0.00001 -0.00007 -0.00008 2.29650 R17 2.87026 -0.00001 -0.00018 0.00007 -0.00012 2.87015 R18 2.06439 0.00004 0.00025 -0.00008 0.00018 2.06457 R19 2.06039 0.00002 -0.00001 0.00005 0.00004 2.06043 R20 2.05887 -0.00002 -0.00007 -0.00000 -0.00007 2.05879 R21 2.89484 -0.00002 -0.00003 -0.00003 -0.00006 2.89479 R22 2.89585 0.00002 -0.00003 0.00005 0.00003 2.89588 R23 2.07127 -0.00001 0.00001 -0.00000 0.00001 2.07128 R24 2.06233 0.00000 -0.00001 0.00001 -0.00000 2.06233 R25 2.06903 -0.00000 0.00001 -0.00001 0.00000 2.06904 R26 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R27 2.06616 0.00000 0.00001 0.00000 0.00001 2.06617 R28 2.06468 0.00000 0.00002 -0.00001 0.00001 2.06469 R29 2.06841 -0.00000 0.00000 -0.00000 -0.00000 2.06841 A1 2.00860 0.00005 0.00024 0.00003 0.00027 2.00887 A2 1.88876 -0.00001 0.00001 0.00001 0.00002 1.88877 A3 1.93017 -0.00001 -0.00008 0.00005 -0.00003 1.93014 A4 1.88637 -0.00003 -0.00018 0.00007 -0.00010 1.88627 A5 1.89606 -0.00000 0.00011 -0.00014 -0.00003 1.89603 A6 1.84653 0.00000 -0.00014 -0.00003 -0.00016 1.84636 A7 2.16366 -0.00008 -0.00042 0.00007 -0.00035 2.16332 A8 2.06266 0.00008 0.00038 -0.00004 0.00034 2.06300 A9 2.05491 -0.00001 0.00004 -0.00005 -0.00001 2.05490 A10 2.08833 0.00004 0.00018 -0.00003 0.00015 2.08848 A11 2.19456 -0.00006 -0.00021 0.00003 -0.00018 2.19439 A12 2.00029 0.00002 0.00003 -0.00000 0.00003 2.00032 A13 2.11988 -0.00001 -0.00017 0.00006 -0.00011 2.11977 A14 2.06115 -0.00000 0.00003 0.00000 0.00004 2.06119 A15 2.10212 0.00002 0.00014 -0.00006 0.00008 2.10219 A16 2.08060 -0.00000 0.00005 -0.00001 0.00003 2.08064 A17 2.09733 -0.00001 -0.00002 -0.00000 -0.00003 2.09730 A18 2.10525 0.00001 -0.00002 0.00002 -0.00001 2.10525 A19 2.08967 -0.00001 0.00001 -0.00002 -0.00002 2.08966 A20 2.10157 0.00001 -0.00007 0.00002 -0.00004 2.10152 A21 2.09191 0.00001 0.00006 0.00000 0.00006 2.09197 A22 2.13235 -0.00000 -0.00012 0.00007 -0.00005 2.13230 A23 2.07018 -0.00000 -0.00005 0.00002 -0.00003 2.07016 A24 2.08063 0.00000 0.00016 -0.00008 0.00008 2.08071 A25 2.08912 -0.00002 -0.00031 0.00019 -0.00012 2.08900 A26 2.10722 -0.00011 -0.00025 -0.00016 -0.00041 2.10681 A27 2.08426 0.00012 0.00055 -0.00005 0.00050 2.08476 A28 1.92227 0.00003 -0.00034 0.00035 0.00001 1.92228 A29 1.96511 -0.00002 0.00016 -0.00030 -0.00013 1.96498 A30 1.88136 0.00001 0.00033 -0.00003 0.00030 1.88166 A31 1.89154 -0.00003 -0.00054 0.00007 -0.00047 1.89107 A32 1.87920 -0.00001 -0.00003 -0.00000 -0.00003 1.87917 A33 1.92263 0.00002 0.00042 -0.00008 0.00034 1.92298 A34 1.95647 -0.00002 -0.00022 0.00016 -0.00005 1.95642 A35 1.92076 -0.00000 -0.00007 -0.00001 -0.00008 1.92068 A36 1.88573 0.00001 0.00021 -0.00009 0.00012 1.88586 A37 1.93565 0.00002 0.00013 -0.00001 0.00012 1.93577 A38 1.87827 -0.00001 -0.00007 -0.00003 -0.00010 1.87817 A39 1.88434 -0.00000 0.00003 -0.00003 -0.00000 1.88434 A40 1.95207 -0.00001 -0.00008 0.00001 -0.00007 1.95200 A41 1.93428 0.00000 -0.00003 0.00006 0.00002 1.93430 A42 1.93209 -0.00000 0.00006 -0.00006 -0.00001 1.93208 A43 1.88279 0.00000 0.00004 0.00000 0.00004 1.88283 A44 1.88143 0.00001 0.00004 -0.00002 0.00003 1.88146 A45 1.87847 0.00000 -0.00002 0.00001 -0.00001 1.87846 A46 1.94912 -0.00000 -0.00003 0.00001 -0.00002 1.94911 A47 1.93863 0.00001 0.00005 0.00001 0.00006 1.93869 A48 1.93526 0.00000 0.00011 -0.00006 0.00006 1.93532 A49 1.88170 -0.00001 -0.00007 0.00001 -0.00006 1.88164 A50 1.87822 -0.00000 -0.00004 0.00002 -0.00001 1.87821 A51 1.87796 -0.00001 -0.00003 0.00001 -0.00002 1.87793 D1 1.20047 0.00003 0.00116 -0.00001 0.00115 1.20162 D2 -1.87218 0.00003 0.00106 0.00026 0.00132 -1.87085 D3 -2.97111 0.00002 0.00110 0.00011 0.00121 -2.96990 D4 0.23943 0.00002 0.00100 0.00038 0.00138 0.24081 D5 -0.95601 0.00001 0.00090 0.00011 0.00101 -0.95500 D6 2.25452 0.00001 0.00080 0.00038 0.00118 2.25570 D7 1.08174 -0.00002 -0.00095 -0.00018 -0.00113 1.08061 D8 -3.03850 -0.00001 -0.00099 -0.00009 -0.00108 -3.03958 D9 -0.98494 -0.00000 -0.00087 -0.00018 -0.00105 -0.98600 D10 -1.03117 -0.00001 -0.00099 -0.00026 -0.00125 -1.03242 D11 1.13178 -0.00001 -0.00103 -0.00017 -0.00120 1.13058 D12 -3.09785 -0.00000 -0.00091 -0.00027 -0.00118 -3.09903 D13 -3.02699 -0.00000 -0.00079 -0.00020 -0.00099 -3.02798 D14 -0.86404 0.00001 -0.00083 -0.00011 -0.00094 -0.86498 D15 1.18952 0.00001 -0.00071 -0.00020 -0.00092 1.18860 D16 -3.04862 0.00000 0.00027 -0.00010 0.00017 -3.04846 D17 0.09373 0.00002 0.00012 0.00037 0.00049 0.09422 D18 0.02431 0.00001 0.00038 -0.00037 0.00001 0.02432 D19 -3.11652 0.00002 0.00023 0.00010 0.00033 -3.11619 D20 3.08182 -0.00001 0.00001 -0.00009 -0.00007 3.08174 D21 -0.05235 -0.00000 0.00005 -0.00013 -0.00009 -0.05244 D22 0.00482 -0.00000 -0.00006 0.00016 0.00010 0.00492 D23 -3.12935 0.00000 -0.00003 0.00012 0.00009 -3.12926 D24 -0.03803 -0.00001 -0.00045 0.00036 -0.00009 -0.03812 D25 3.11261 -0.00000 -0.00032 0.00021 -0.00011 3.11250 D26 3.10288 -0.00002 -0.00032 -0.00006 -0.00038 3.10250 D27 -0.02966 -0.00002 -0.00019 -0.00021 -0.00040 -0.03007 D28 -2.48008 -0.00001 0.00132 -0.00011 0.00121 -2.47887 D29 0.73911 0.00000 0.00152 0.00010 0.00162 0.74073 D30 0.66224 0.00001 0.00118 0.00034 0.00152 0.66376 D31 -2.40176 0.00002 0.00138 0.00055 0.00193 -2.39983 D32 0.02150 -0.00000 0.00019 -0.00013 0.00006 0.02156 D33 -3.12092 0.00000 0.00022 -0.00026 -0.00003 -3.12095 D34 -3.12936 -0.00001 0.00006 0.00003 0.00009 -3.12927 D35 0.01142 -0.00000 0.00009 -0.00010 -0.00001 0.01140 D36 0.00804 0.00000 0.00013 -0.00009 0.00004 0.00807 D37 3.14071 0.00000 -0.00013 0.00014 0.00000 3.14071 D38 -3.13273 0.00000 0.00010 0.00004 0.00014 -3.13259 D39 -0.00006 0.00000 -0.00017 0.00027 0.00010 0.00004 D40 -0.02131 -0.00000 -0.00019 0.00007 -0.00012 -0.02144 D41 3.11281 -0.00000 -0.00023 0.00011 -0.00011 3.11270 D42 3.12915 0.00000 0.00007 -0.00016 -0.00009 3.12906 D43 -0.01991 -0.00000 0.00003 -0.00011 -0.00008 -0.01999 D44 -1.63904 0.00001 0.00025 0.00001 0.00025 -1.63879 D45 0.47428 -0.00002 -0.00058 0.00014 -0.00044 0.47385 D46 2.59847 -0.00000 0.00028 -0.00017 0.00012 2.59858 D47 1.57993 0.00003 0.00048 0.00021 0.00069 1.58062 D48 -2.58993 -0.00001 -0.00034 0.00034 0.00000 -2.58993 D49 -0.46575 0.00001 0.00052 0.00004 0.00055 -0.46520 D50 -1.02072 -0.00000 0.00009 -0.00035 -0.00026 -1.02098 D51 1.08097 -0.00000 0.00006 -0.00029 -0.00024 1.08074 D52 -3.11920 -0.00000 0.00005 -0.00029 -0.00024 -3.11944 D53 3.10786 0.00000 0.00024 -0.00044 -0.00020 3.10766 D54 -1.07363 0.00000 0.00021 -0.00039 -0.00018 -1.07380 D55 1.00939 0.00000 0.00020 -0.00038 -0.00018 1.00921 D56 1.05038 -0.00000 0.00018 -0.00038 -0.00020 1.05018 D57 -3.13111 -0.00000 0.00015 -0.00033 -0.00018 -3.13129 D58 -1.04810 0.00000 0.00014 -0.00032 -0.00018 -1.04828 D59 1.01142 0.00001 0.00025 -0.00040 -0.00015 1.01127 D60 3.11273 0.00001 0.00017 -0.00037 -0.00020 3.11253 D61 -1.08316 0.00001 0.00023 -0.00039 -0.00016 -1.08332 D62 -3.09678 -0.00000 0.00001 -0.00020 -0.00019 -3.09698 D63 -0.99547 -0.00000 -0.00007 -0.00018 -0.00025 -0.99572 D64 1.09182 -0.00000 -0.00000 -0.00020 -0.00020 1.09161 D65 -1.04300 -0.00001 0.00001 -0.00026 -0.00025 -1.04325 D66 1.05831 -0.00001 -0.00007 -0.00024 -0.00031 1.05801 D67 -3.13758 -0.00001 -0.00000 -0.00026 -0.00026 -3.13785 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.007801 0.001800 NO RMS Displacement 0.001466 0.001200 NO Predicted change in Energy=-1.707400D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.114576 -0.037535 -0.093379 2 6 0 -0.068574 0.037924 1.418489 3 6 0 1.101212 -0.159148 2.181868 4 6 0 1.021142 -0.179938 3.580085 5 6 0 -0.179277 0.033807 4.238985 6 6 0 -1.332793 0.248220 3.494386 7 6 0 -1.269232 0.235858 2.106981 8 1 0 -2.179001 0.377162 1.534223 9 1 0 -2.281963 0.416560 3.989580 10 1 0 -0.213772 0.032109 5.321696 11 1 0 1.929752 -0.360346 4.140148 12 6 0 2.489172 -0.357178 1.629833 13 8 0 3.244463 -1.142762 2.167645 14 6 0 2.990601 0.486475 0.470688 15 1 0 2.814156 -0.031049 -0.475166 16 1 0 2.507095 1.462589 0.423290 17 1 0 4.067313 0.605657 0.586553 18 6 0 0.098521 -1.451320 -0.687139 19 6 0 -0.990887 -2.432710 -0.243693 20 1 0 -1.035620 -2.525903 0.842736 21 1 0 -1.975392 -2.105693 -0.593817 22 1 0 -0.806285 -3.427187 -0.656909 23 6 0 0.174948 -1.373075 -2.215665 24 1 0 0.978801 -0.709822 -2.546389 25 1 0 0.354659 -2.358898 -2.651096 26 1 0 -0.761972 -0.992240 -2.634227 27 1 0 1.058111 -1.832899 -0.319763 28 1 0 -1.092355 0.326017 -0.424543 29 1 0 0.618969 0.639960 -0.533983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514449 0.000000 3 C 2.582572 1.410668 0.000000 4 C 3.847658 2.430523 1.400662 0.000000 5 C 4.333434 2.822670 2.430764 1.385944 0.000000 6 C 3.799706 2.439636 2.795180 2.394092 1.389604 7 C 2.499912 1.398134 2.404297 2.754767 2.402971 8 H 2.661374 2.140649 3.386276 3.838858 3.381202 9 H 4.644817 3.413644 3.878806 3.381420 2.151742 10 H 5.416431 3.905911 3.409440 2.145504 1.083262 11 H 4.712350 3.399905 2.135843 1.082493 2.147819 12 C 3.138652 2.596697 1.506782 2.447449 3.752487 13 O 4.197249 3.596035 2.358225 2.804491 4.170941 14 C 3.199200 3.233895 2.629593 3.740485 4.945007 15 H 2.953519 3.449757 3.163924 4.436454 5.584627 16 H 3.064389 3.107115 2.774732 3.856333 4.880321 17 H 4.285347 4.256759 3.453652 4.342528 5.630345 18 C 1.548144 2.584461 3.302468 4.547180 5.152618 19 C 2.554873 3.117297 3.928015 4.872835 5.180426 20 H 2.813647 2.799979 3.458446 4.150530 4.338196 21 H 2.826721 3.504344 4.578095 5.487186 5.582066 22 H 3.505106 4.105909 4.730462 5.642360 6.028382 23 C 2.524200 3.906059 4.655091 5.977486 6.615685 24 H 2.768519 4.168498 4.761789 6.149492 6.923541 25 H 3.485803 4.741878 5.362255 6.634733 7.313230 26 H 2.790428 4.238696 5.230704 6.515904 6.973761 27 H 2.156334 2.791222 3.010225 4.235854 5.079163 28 H 1.094482 2.127885 3.441002 4.556304 4.761049 29 H 1.091431 2.155762 2.871755 4.214206 4.877073 6 7 8 9 10 6 C 0.000000 7 C 1.388916 0.000000 8 H 2.138909 1.084296 0.000000 9 H 1.083734 2.145334 2.457831 0.000000 10 H 2.153595 3.389676 4.280904 2.489929 0.000000 11 H 3.381059 3.837021 4.921038 4.285417 2.478865 12 C 4.295402 3.834705 4.726546 5.378736 4.592091 13 O 4.964508 4.719928 5.667923 6.024310 4.825738 14 C 5.281217 4.570169 5.279000 6.339355 5.831530 15 H 5.747393 4.838676 5.397768 6.790047 6.540332 16 H 5.064688 4.312811 4.936783 6.061987 5.783059 17 H 6.143647 5.561220 6.321924 7.206223 6.409229 18 C 4.735214 3.538986 3.669455 5.570223 6.197111 19 C 4.612756 3.567127 3.531002 5.263631 6.136187 20 H 3.849068 3.046344 3.195819 4.484874 5.223020 21 H 4.761013 3.643601 3.276366 5.240542 6.531983 22 H 5.569477 4.612082 4.599834 6.208211 6.932642 23 C 6.124260 4.833176 4.760889 6.909723 7.677073 24 H 6.538522 5.253742 5.273010 7.390548 7.992462 25 H 6.885601 5.657656 5.605564 7.665084 8.342987 26 H 6.278891 4.923879 4.610771 6.940455 8.040306 27 H 4.959356 3.947831 4.335957 5.898017 6.076348 28 H 3.927069 2.539297 2.240576 4.572510 5.820443 29 H 4.493395 3.271589 3.489295 5.378470 5.945748 11 12 13 14 15 11 H 0.000000 12 C 2.571895 0.000000 13 O 2.496279 1.215256 0.000000 14 C 3.912473 1.518816 2.366120 0.000000 15 H 4.710810 2.154761 2.899228 1.092521 0.000000 16 H 4.179887 2.183488 3.220922 1.090331 1.769876 17 H 4.257976 2.122737 2.496778 1.089467 1.761546 18 C 5.276963 3.504386 4.259337 3.668752 3.071934 19 C 5.660644 4.464162 5.041499 4.988410 4.505542 20 H 4.935180 4.212724 4.689091 5.042152 4.773043 21 H 6.380190 5.285287 5.983293 5.702069 5.220920 22 H 6.316896 5.051156 5.441072 5.568175 4.967331 23 C 6.670931 4.601688 5.356153 4.313040 3.434500 24 H 6.762856 4.454931 5.248121 3.818536 2.849426 25 H 7.252319 5.185497 5.748932 4.978943 4.025255 26 H 7.316887 5.399578 6.255570 5.090078 4.286505 27 H 4.776922 2.833128 3.382843 3.120709 2.520815 28 H 5.517303 4.185039 5.261629 4.183026 3.923122 29 H 4.956437 3.028868 4.167746 2.580224 2.296205 16 17 18 19 20 16 H 0.000000 17 H 1.787530 0.000000 18 C 3.940196 4.648092 0.000000 19 C 5.277698 5.958722 1.531855 0.000000 20 H 5.351153 5.992681 2.186669 1.091336 0.000000 21 H 5.818920 6.727479 2.176701 1.094887 1.767324 22 H 6.004600 6.446859 2.173393 1.092616 1.764608 23 C 4.521502 5.188286 1.532434 2.524019 3.485442 24 H 3.984224 4.591810 2.186669 3.485746 4.340761 25 H 5.356173 5.749327 2.178630 2.758901 3.763991 26 H 5.105036 6.020689 2.177694 2.800359 3.810024 27 H 3.675857 3.977846 1.096075 2.136341 2.493064 28 H 3.868676 5.265233 2.155474 2.766510 3.121325 29 H 2.271147 3.625997 2.160504 3.480978 3.828278 21 22 23 24 25 21 H 0.000000 22 H 1.765542 0.000000 23 C 2.791251 2.758970 0.000000 24 H 3.806343 3.760417 1.093372 0.000000 25 H 3.118597 2.542796 1.092586 1.766343 0.000000 26 H 2.622106 3.136991 1.094554 1.765719 1.764909 27 H 3.058049 2.476165 2.141461 2.495086 2.491311 28 H 2.592609 3.771256 2.775083 3.140840 3.776262 29 H 3.777950 4.311397 2.660361 2.449728 3.680377 26 27 28 29 26 H 0.000000 27 H 3.062050 0.000000 28 H 2.594158 3.049000 0.000000 29 H 2.997015 2.520668 1.743321 0.000000 Stoichiometry C12H16O Framework group C1[X(C12H16O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.186323 -0.516765 -0.877372 2 6 0 -0.286009 -0.602344 -0.533175 3 6 0 -1.042515 0.478709 -0.034169 4 6 0 -2.370481 0.271844 0.360253 5 6 0 -2.978832 -0.966684 0.230648 6 6 0 -2.246269 -2.032137 -0.278431 7 6 0 -0.918277 -1.844799 -0.639578 8 1 0 -0.346643 -2.688218 -1.010491 9 1 0 -2.702396 -3.009160 -0.387308 10 1 0 -4.013050 -1.098601 0.524668 11 1 0 -2.918966 1.112725 0.765067 12 6 0 -0.553781 1.895012 0.125874 13 8 0 -0.901587 2.546357 1.091083 14 6 0 0.286694 2.552359 -0.955005 15 1 0 1.349165 2.428705 -0.732592 16 1 0 0.092950 2.139280 -1.945283 17 1 0 0.068553 3.619704 -0.943776 18 6 0 2.134861 -0.343002 0.333756 19 6 0 2.058696 -1.529148 1.300109 20 1 0 1.047148 -1.677495 1.681915 21 1 0 2.370401 -2.454876 0.805494 22 1 0 2.719274 -1.372828 2.156270 23 6 0 3.571861 -0.124301 -0.151584 24 1 0 3.648416 0.747307 -0.807251 25 1 0 4.251637 0.029719 0.689799 26 1 0 3.930836 -0.993091 -0.712289 27 1 0 1.823565 0.552880 0.883184 28 1 0 1.469211 -1.435152 -1.401233 29 1 0 1.368977 0.295789 -1.582789 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9718757 0.6751825 0.4684419 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 447 symmetry adapted basis functions of A symmetry. 447 basis functions, 674 primitive gaussians, 473 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 785.5782623962 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 447 RedAO= T EigKep= 1.58D-06 NBF= 447 NBsUse= 446 1.00D-06 EigRej= 6.36D-07 NBFU= 446 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146500/Gau-2732612.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000173 -0.000063 -0.000316 Ang= -0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -542.306167616 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007712 -0.000016265 0.000004115 2 6 -0.000030297 -0.000003669 -0.000000413 3 6 -0.000024669 0.000013949 0.000031276 4 6 0.000017951 -0.000006494 -0.000030864 5 6 -0.000034743 0.000009447 0.000001258 6 6 0.000010682 -0.000002324 0.000029547 7 6 0.000020234 0.000000130 -0.000022681 8 1 -0.000001629 0.000000835 0.000002580 9 1 -0.000001335 0.000001855 -0.000002847 10 1 0.000003549 -0.000001169 0.000000142 11 1 -0.000000052 0.000000326 -0.000001849 12 6 0.000061470 -0.000034694 0.000013812 13 8 -0.000023651 0.000026297 -0.000013210 14 6 0.000000271 -0.000026322 -0.000024809 15 1 0.000006271 0.000014417 0.000005584 16 1 -0.000011685 0.000006643 0.000007998 17 1 0.000000609 0.000001206 0.000002083 18 6 -0.000010544 0.000008157 0.000011586 19 6 0.000004523 0.000000130 -0.000004398 20 1 0.000000137 0.000000277 0.000000062 21 1 -0.000000101 -0.000000032 0.000001734 22 1 -0.000000010 0.000000248 -0.000000945 23 6 -0.000000399 -0.000002274 -0.000009179 24 1 -0.000000646 0.000000225 0.000000419 25 1 0.000000134 0.000000638 0.000000693 26 1 -0.000000333 -0.000000620 0.000001206 27 1 -0.000002494 -0.000003013 0.000002337 28 1 0.000002456 0.000004166 0.000000443 29 1 0.000006589 0.000007932 -0.000005680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061470 RMS 0.000013852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037756 RMS 0.000006974 Search for a local minimum. Step number 19 out of a maximum of 157 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 12 13 14 15 16 17 18 19 DE= -3.13D-07 DEPred=-1.71D-07 R= 1.84D+00 Trust test= 1.84D+00 RLast= 5.82D-03 DXMaxT set to 8.58D-01 ITU= 0 1 1 1 1 1 1 1 1 1 -1 1 1 0 0 0 -1 0 0 Eigenvalues --- 0.00150 0.00303 0.00342 0.00359 0.00503 Eigenvalues --- 0.00757 0.01567 0.02099 0.02136 0.02181 Eigenvalues --- 0.02198 0.02233 0.02254 0.02259 0.02529 Eigenvalues --- 0.03485 0.03563 0.03947 0.04878 0.05104 Eigenvalues --- 0.05336 0.05418 0.05443 0.05516 0.05566 Eigenvalues --- 0.06472 0.07249 0.09724 0.12931 0.14421 Eigenvalues --- 0.15836 0.15927 0.15993 0.15998 0.16000 Eigenvalues --- 0.16002 0.16003 0.16012 0.16023 0.16085 Eigenvalues --- 0.16203 0.16364 0.16673 0.17433 0.21803 Eigenvalues --- 0.22061 0.22257 0.23614 0.24533 0.25652 Eigenvalues --- 0.26655 0.28492 0.29235 0.29833 0.30109 Eigenvalues --- 0.31942 0.33936 0.34009 0.34202 0.34214 Eigenvalues --- 0.34299 0.34458 0.34462 0.34505 0.34560 Eigenvalues --- 0.34637 0.34966 0.35265 0.35441 0.35541 Eigenvalues --- 0.35618 0.35634 0.36970 0.37585 0.42303 Eigenvalues --- 0.44804 0.46410 0.47092 0.48166 0.55822 Eigenvalues --- 0.96924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 RFO step: Lambda=-3.22887975D-08. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.06244 0.04947 -0.19784 0.08310 0.01302 RFO-DIIS coefs: -0.01020 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00025073 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86189 -0.00000 0.00000 -0.00002 -0.00001 2.86188 R2 2.92557 -0.00001 -0.00001 -0.00002 -0.00003 2.92554 R3 2.06827 -0.00000 0.00001 -0.00000 0.00000 2.06828 R4 2.06250 0.00001 0.00001 0.00001 0.00002 2.06253 R5 2.66578 0.00001 -0.00003 0.00004 0.00001 2.66579 R6 2.64209 -0.00001 -0.00000 -0.00003 -0.00003 2.64206 R7 2.64687 -0.00002 -0.00003 -0.00003 -0.00006 2.64681 R8 2.84740 0.00003 0.00003 0.00008 0.00010 2.84751 R9 2.61905 0.00002 0.00001 0.00004 0.00005 2.61910 R10 2.04561 -0.00000 0.00001 -0.00001 0.00000 2.04562 R11 2.62597 -0.00002 0.00000 -0.00003 -0.00003 2.62594 R12 2.04707 0.00000 0.00000 -0.00000 0.00000 2.04707 R13 2.62467 0.00002 0.00001 0.00003 0.00004 2.62471 R14 2.04796 0.00000 -0.00000 0.00000 -0.00000 2.04796 R15 2.04902 0.00000 -0.00000 0.00000 0.00000 2.04902 R16 2.29650 -0.00004 -0.00002 -0.00003 -0.00005 2.29645 R17 2.87015 0.00000 -0.00001 0.00003 0.00002 2.87016 R18 2.06457 -0.00001 0.00004 -0.00006 -0.00002 2.06455 R19 2.06043 0.00001 0.00000 0.00002 0.00002 2.06045 R20 2.05879 0.00000 -0.00001 0.00001 0.00000 2.05879 R21 2.89479 -0.00001 -0.00001 -0.00001 -0.00002 2.89477 R22 2.89588 0.00001 0.00001 0.00001 0.00002 2.89590 R23 2.07128 -0.00000 0.00001 -0.00000 0.00001 2.07129 R24 2.06233 -0.00000 -0.00000 0.00000 -0.00000 2.06233 R25 2.06904 -0.00000 0.00000 -0.00000 -0.00000 2.06903 R26 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R27 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R28 2.06469 -0.00000 0.00000 -0.00000 -0.00000 2.06469 R29 2.06841 -0.00000 -0.00000 -0.00000 -0.00000 2.06841 A1 2.00887 0.00000 0.00006 -0.00004 0.00002 2.00889 A2 1.88877 -0.00000 -0.00001 0.00000 -0.00001 1.88876 A3 1.93014 -0.00000 0.00000 0.00001 0.00001 1.93015 A4 1.88627 0.00000 -0.00002 0.00004 0.00002 1.88629 A5 1.89603 0.00000 -0.00001 -0.00000 -0.00001 1.89602 A6 1.84636 -0.00000 -0.00003 -0.00000 -0.00004 1.84633 A7 2.16332 -0.00001 -0.00006 0.00002 -0.00004 2.16327 A8 2.06300 0.00001 0.00006 -0.00001 0.00005 2.06305 A9 2.05490 -0.00000 -0.00000 -0.00001 -0.00001 2.05489 A10 2.08848 0.00000 0.00002 -0.00001 0.00001 2.08850 A11 2.19439 0.00000 -0.00005 0.00004 -0.00001 2.19438 A12 2.00032 -0.00000 0.00002 -0.00003 -0.00001 2.00031 A13 2.11977 0.00000 -0.00002 0.00002 -0.00000 2.11976 A14 2.06119 -0.00000 0.00000 -0.00001 -0.00000 2.06118 A15 2.10219 0.00000 0.00001 -0.00001 0.00000 2.10220 A16 2.08064 -0.00000 0.00000 -0.00001 -0.00000 2.08063 A17 2.09730 -0.00000 -0.00001 -0.00001 -0.00002 2.09728 A18 2.10525 0.00000 0.00000 0.00002 0.00003 2.10527 A19 2.08966 -0.00000 -0.00000 -0.00000 -0.00001 2.08965 A20 2.10152 0.00001 -0.00000 0.00003 0.00002 2.10154 A21 2.09197 -0.00000 0.00001 -0.00002 -0.00001 2.09196 A22 2.13230 0.00000 -0.00001 0.00001 0.00000 2.13230 A23 2.07016 0.00000 -0.00000 0.00001 0.00001 2.07017 A24 2.08071 -0.00000 0.00001 -0.00003 -0.00002 2.08069 A25 2.08900 0.00001 0.00000 0.00001 0.00002 2.08902 A26 2.10681 -0.00002 -0.00007 -0.00003 -0.00010 2.10671 A27 2.08476 0.00001 0.00006 0.00002 0.00008 2.08484 A28 1.92228 0.00002 -0.00003 0.00016 0.00013 1.92241 A29 1.96498 -0.00002 0.00000 -0.00012 -0.00012 1.96486 A30 1.88166 -0.00000 0.00005 -0.00005 0.00000 1.88166 A31 1.89107 -0.00000 -0.00005 0.00004 -0.00001 1.89105 A32 1.87917 -0.00000 -0.00003 0.00003 0.00000 1.87917 A33 1.92298 0.00001 0.00006 -0.00005 0.00001 1.92299 A34 1.95642 0.00001 0.00000 0.00005 0.00005 1.95647 A35 1.92068 -0.00000 -0.00003 0.00002 -0.00001 1.92067 A36 1.88586 -0.00000 0.00003 -0.00004 -0.00001 1.88585 A37 1.93577 -0.00000 0.00002 -0.00003 -0.00001 1.93576 A38 1.87817 -0.00000 -0.00002 -0.00001 -0.00003 1.87814 A39 1.88434 0.00000 -0.00000 0.00000 0.00000 1.88434 A40 1.95200 -0.00000 -0.00002 0.00001 -0.00001 1.95199 A41 1.93430 0.00000 0.00001 0.00001 0.00002 1.93432 A42 1.93208 -0.00000 0.00000 -0.00001 -0.00001 1.93207 A43 1.88283 -0.00000 0.00001 -0.00001 -0.00000 1.88282 A44 1.88146 0.00000 0.00001 -0.00000 0.00000 1.88146 A45 1.87846 0.00000 -0.00000 0.00000 0.00000 1.87846 A46 1.94911 -0.00000 -0.00001 0.00001 -0.00000 1.94910 A47 1.93869 0.00000 0.00001 -0.00001 0.00000 1.93869 A48 1.93532 -0.00000 0.00002 -0.00003 -0.00001 1.93531 A49 1.88164 0.00000 -0.00001 0.00001 0.00000 1.88164 A50 1.87821 0.00000 -0.00000 0.00001 0.00001 1.87821 A51 1.87793 0.00000 -0.00001 0.00001 0.00000 1.87794 D1 1.20162 0.00000 0.00018 0.00005 0.00022 1.20185 D2 -1.87085 0.00000 0.00016 -0.00001 0.00015 -1.87070 D3 -2.96990 0.00000 0.00018 0.00007 0.00026 -2.96964 D4 0.24081 0.00000 0.00016 0.00002 0.00018 0.24099 D5 -0.95500 0.00000 0.00014 0.00008 0.00021 -0.95479 D6 2.25570 -0.00000 0.00012 0.00002 0.00014 2.25584 D7 1.08061 -0.00000 -0.00023 0.00003 -0.00020 1.08041 D8 -3.03958 -0.00000 -0.00022 0.00004 -0.00018 -3.03976 D9 -0.98600 -0.00000 -0.00023 0.00004 -0.00019 -0.98618 D10 -1.03242 -0.00000 -0.00024 0.00002 -0.00022 -1.03264 D11 1.13058 -0.00000 -0.00023 0.00004 -0.00020 1.13038 D12 -3.09903 0.00000 -0.00023 0.00003 -0.00020 -3.09923 D13 -3.02798 0.00000 -0.00019 0.00001 -0.00018 -3.02816 D14 -0.86498 -0.00000 -0.00018 0.00002 -0.00016 -0.86514 D15 1.18860 0.00000 -0.00018 0.00002 -0.00017 1.18843 D16 -3.04846 -0.00000 0.00009 -0.00004 0.00004 -3.04841 D17 0.09422 0.00000 0.00011 -0.00005 0.00006 0.09428 D18 0.02432 0.00000 0.00011 0.00001 0.00012 0.02443 D19 -3.11619 0.00000 0.00014 0.00000 0.00014 -3.11605 D20 3.08174 0.00000 -0.00002 0.00003 0.00000 3.08175 D21 -0.05244 0.00000 -0.00002 0.00003 0.00001 -0.05242 D22 0.00492 -0.00000 -0.00004 -0.00002 -0.00006 0.00486 D23 -3.12926 -0.00000 -0.00003 -0.00002 -0.00006 -3.12931 D24 -0.03812 -0.00000 -0.00010 0.00000 -0.00010 -0.03822 D25 3.11250 -0.00000 -0.00006 0.00001 -0.00004 3.11245 D26 3.10250 -0.00000 -0.00013 0.00001 -0.00012 3.10238 D27 -0.03007 -0.00000 -0.00008 0.00002 -0.00006 -0.03013 D28 -2.47887 -0.00000 0.00005 -0.00005 -0.00000 -2.47887 D29 0.74073 0.00000 0.00014 0.00000 0.00014 0.74086 D30 0.66376 -0.00000 0.00008 -0.00006 0.00002 0.66378 D31 -2.39983 0.00000 0.00016 -0.00001 0.00016 -2.39967 D32 0.02156 0.00000 0.00002 0.00000 0.00002 0.02158 D33 -3.12095 0.00000 0.00001 0.00000 0.00001 -3.12094 D34 -3.12927 -0.00000 -0.00002 -0.00001 -0.00003 -3.12930 D35 0.01140 -0.00000 -0.00003 -0.00001 -0.00004 0.01136 D36 0.00807 0.00000 0.00005 -0.00002 0.00003 0.00811 D37 3.14071 0.00000 0.00001 0.00002 0.00004 3.14075 D38 -3.13259 0.00000 0.00006 -0.00002 0.00004 -3.13255 D39 0.00004 0.00000 0.00002 0.00003 0.00005 0.00009 D40 -0.02144 0.00000 -0.00004 0.00003 -0.00001 -0.02145 D41 3.11270 -0.00000 -0.00005 0.00003 -0.00002 3.11268 D42 3.12906 -0.00000 -0.00000 -0.00001 -0.00002 3.12905 D43 -0.01999 -0.00000 -0.00001 -0.00001 -0.00002 -0.02001 D44 -1.63879 -0.00000 -0.00035 -0.00000 -0.00035 -1.63913 D45 0.47385 -0.00000 -0.00044 0.00008 -0.00036 0.47349 D46 2.59858 -0.00001 -0.00032 -0.00010 -0.00042 2.59816 D47 1.58062 0.00000 -0.00026 0.00005 -0.00021 1.58042 D48 -2.58993 0.00000 -0.00035 0.00013 -0.00022 -2.59015 D49 -0.46520 -0.00000 -0.00024 -0.00004 -0.00028 -0.46548 D50 -1.02098 -0.00000 -0.00008 -0.00007 -0.00016 -1.02114 D51 1.08074 -0.00000 -0.00008 -0.00007 -0.00015 1.08058 D52 -3.11944 -0.00000 -0.00008 -0.00007 -0.00015 -3.11959 D53 3.10766 -0.00000 -0.00006 -0.00011 -0.00017 3.10749 D54 -1.07380 -0.00000 -0.00006 -0.00011 -0.00017 -1.07398 D55 1.00921 -0.00000 -0.00006 -0.00011 -0.00016 1.00904 D56 1.05018 -0.00000 -0.00006 -0.00010 -0.00015 1.05002 D57 -3.13129 -0.00000 -0.00006 -0.00010 -0.00015 -3.13144 D58 -1.04828 0.00000 -0.00005 -0.00009 -0.00015 -1.04843 D59 1.01127 -0.00000 -0.00006 -0.00012 -0.00018 1.01109 D60 3.11253 -0.00000 -0.00007 -0.00011 -0.00018 3.11235 D61 -1.08332 -0.00000 -0.00006 -0.00012 -0.00018 -1.08350 D62 -3.09698 0.00000 -0.00006 -0.00007 -0.00013 -3.09710 D63 -0.99572 0.00000 -0.00007 -0.00005 -0.00013 -0.99585 D64 1.09161 0.00000 -0.00006 -0.00006 -0.00013 1.09149 D65 -1.04325 -0.00000 -0.00008 -0.00009 -0.00017 -1.04342 D66 1.05801 -0.00000 -0.00009 -0.00008 -0.00017 1.05784 D67 -3.13785 -0.00000 -0.00008 -0.00009 -0.00017 -3.13801 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001240 0.001800 YES RMS Displacement 0.000251 0.001200 YES Predicted change in Energy=-1.603841D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5144 -DE/DX = 0.0 ! ! R2 R(1,18) 1.5481 -DE/DX = 0.0 ! ! R3 R(1,28) 1.0945 -DE/DX = 0.0 ! ! R4 R(1,29) 1.0914 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4107 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3981 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4007 -DE/DX = 0.0 ! ! R8 R(3,12) 1.5068 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3859 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0825 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3896 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0833 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3889 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0837 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0843 -DE/DX = 0.0 ! ! R16 R(12,13) 1.2153 -DE/DX = 0.0 ! ! R17 R(12,14) 1.5188 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0925 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0903 -DE/DX = 0.0 ! ! R20 R(14,17) 1.0895 -DE/DX = 0.0 ! ! R21 R(18,19) 1.5319 -DE/DX = 0.0 ! ! R22 R(18,23) 1.5324 -DE/DX = 0.0 ! ! R23 R(18,27) 1.0961 -DE/DX = 0.0 ! ! R24 R(19,20) 1.0913 -DE/DX = 0.0 ! ! R25 R(19,21) 1.0949 -DE/DX = 0.0 ! ! R26 R(19,22) 1.0926 -DE/DX = 0.0 ! ! R27 R(23,24) 1.0934 -DE/DX = 0.0 ! ! R28 R(23,25) 1.0926 -DE/DX = 0.0 ! ! R29 R(23,26) 1.0946 -DE/DX = 0.0 ! ! A1 A(2,1,18) 115.0999 -DE/DX = 0.0 ! ! A2 A(2,1,28) 108.2188 -DE/DX = 0.0 ! ! A3 A(2,1,29) 110.589 -DE/DX = 0.0 ! ! A4 A(18,1,28) 108.0751 -DE/DX = 0.0 ! ! A5 A(18,1,29) 108.6344 -DE/DX = 0.0 ! ! A6 A(28,1,29) 105.7888 -DE/DX = 0.0 ! ! A7 A(1,2,3) 123.9488 -DE/DX = 0.0 ! ! A8 A(1,2,7) 118.201 -DE/DX = 0.0 ! ! A9 A(3,2,7) 117.7371 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.6613 -DE/DX = 0.0 ! ! A11 A(2,3,12) 125.729 -DE/DX = 0.0 ! ! A12 A(4,3,12) 114.6096 -DE/DX = 0.0 ! ! A13 A(3,4,5) 121.4537 -DE/DX = 0.0 ! ! A14 A(3,4,11) 118.0973 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.4469 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.2116 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.1665 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.6219 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.7285 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.4084 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.8611 -DE/DX = 0.0 ! ! A22 A(2,7,6) 122.1718 -DE/DX = 0.0 ! ! A23 A(2,7,8) 118.6111 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.2157 -DE/DX = 0.0 ! ! A25 A(3,12,13) 119.6908 -DE/DX = 0.0 ! ! A26 A(3,12,14) 120.7115 -DE/DX = 0.0 ! ! A27 A(13,12,14) 119.4482 -DE/DX = 0.0 ! ! A28 A(12,14,15) 110.1385 -DE/DX = 0.0 ! ! A29 A(12,14,16) 112.5851 -DE/DX = 0.0 ! ! A30 A(12,14,17) 107.811 -DE/DX = 0.0 ! ! A31 A(15,14,16) 108.3501 -DE/DX = 0.0 ! ! A32 A(15,14,17) 107.6682 -DE/DX = 0.0 ! ! A33 A(16,14,17) 110.1785 -DE/DX = 0.0 ! ! A34 A(1,18,19) 112.0947 -DE/DX = 0.0 ! ! A35 A(1,18,23) 110.0469 -DE/DX = 0.0 ! ! A36 A(1,18,27) 108.0517 -DE/DX = 0.0 ! ! A37 A(19,18,23) 110.9115 -DE/DX = 0.0 ! ! A38 A(19,18,27) 107.6111 -DE/DX = 0.0 ! ! A39 A(23,18,27) 107.9647 -DE/DX = 0.0 ! ! A40 A(18,19,20) 111.8415 -DE/DX = 0.0 ! ! A41 A(18,19,21) 110.8273 -DE/DX = 0.0 ! ! A42 A(18,19,22) 110.7001 -DE/DX = 0.0 ! ! A43 A(20,19,21) 107.8781 -DE/DX = 0.0 ! ! A44 A(20,19,22) 107.7997 -DE/DX = 0.0 ! ! A45 A(21,19,22) 107.6278 -DE/DX = 0.0 ! ! A46 A(18,23,24) 111.6755 -DE/DX = 0.0 ! ! A47 A(18,23,25) 111.0787 -DE/DX = 0.0 ! ! A48 A(18,23,26) 110.8856 -DE/DX = 0.0 ! ! A49 A(24,23,25) 107.8099 -DE/DX = 0.0 ! ! A50 A(24,23,26) 107.6133 -DE/DX = 0.0 ! ! A51 A(25,23,26) 107.5977 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) 68.8479 -DE/DX = 0.0 ! ! D2 D(18,1,2,7) -107.192 -DE/DX = 0.0 ! ! D3 D(28,1,2,3) -170.1626 -DE/DX = 0.0 ! ! D4 D(28,1,2,7) 13.7975 -DE/DX = 0.0 ! ! D5 D(29,1,2,3) -54.7177 -DE/DX = 0.0 ! ! D6 D(29,1,2,7) 129.2423 -DE/DX = 0.0 ! ! D7 D(2,1,18,19) 61.9145 -DE/DX = 0.0 ! ! D8 D(2,1,18,23) -174.1549 -DE/DX = 0.0 ! ! D9 D(2,1,18,27) -56.4934 -DE/DX = 0.0 ! ! D10 D(28,1,18,19) -59.1533 -DE/DX = 0.0 ! ! D11 D(28,1,18,23) 64.7773 -DE/DX = 0.0 ! ! D12 D(28,1,18,27) -177.5612 -DE/DX = 0.0 ! ! D13 D(29,1,18,19) -173.4904 -DE/DX = 0.0 ! ! D14 D(29,1,18,23) -49.5598 -DE/DX = 0.0 ! ! D15 D(29,1,18,27) 68.1018 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -174.6637 -DE/DX = 0.0 ! ! D17 D(1,2,3,12) 5.3987 -DE/DX = 0.0 ! ! D18 D(7,2,3,4) 1.3933 -DE/DX = 0.0 ! ! D19 D(7,2,3,12) -178.5444 -DE/DX = 0.0 ! ! D20 D(1,2,7,6) 176.5709 -DE/DX = 0.0 ! ! D21 D(1,2,7,8) -3.0044 -DE/DX = 0.0 ! ! D22 D(3,2,7,6) 0.2821 -DE/DX = 0.0 ! ! D23 D(3,2,7,8) -179.2933 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) -2.1842 -DE/DX = 0.0 ! ! D25 D(2,3,4,11) 178.3329 -DE/DX = 0.0 ! ! D26 D(12,3,4,5) 177.7601 -DE/DX = 0.0 ! ! D27 D(12,3,4,11) -1.7228 -DE/DX = 0.0 ! ! D28 D(2,3,12,13) -142.0288 -DE/DX = 0.0 ! ! D29 D(2,3,12,14) 42.4405 -DE/DX = 0.0 ! ! D30 D(4,3,12,13) 38.0307 -DE/DX = 0.0 ! ! D31 D(4,3,12,14) -137.5 -DE/DX = 0.0 ! ! D32 D(3,4,5,6) 1.2353 -DE/DX = 0.0 ! ! D33 D(3,4,5,10) -178.8174 -DE/DX = 0.0 ! ! D34 D(11,4,5,6) -179.2938 -DE/DX = 0.0 ! ! D35 D(11,4,5,10) 0.6534 -DE/DX = 0.0 ! ! D36 D(4,5,6,7) 0.4627 -DE/DX = 0.0 ! ! D37 D(4,5,6,9) 179.9495 -DE/DX = 0.0 ! ! D38 D(10,5,6,7) -179.4844 -DE/DX = 0.0 ! ! D39 D(10,5,6,9) 0.0025 -DE/DX = 0.0 ! ! D40 D(5,6,7,2) -1.2283 -DE/DX = 0.0 ! ! D41 D(5,6,7,8) 178.3446 -DE/DX = 0.0 ! ! D42 D(9,6,7,2) 179.2821 -DE/DX = 0.0 ! ! D43 D(9,6,7,8) -1.1451 -DE/DX = 0.0 ! ! D44 D(3,12,14,15) -93.8955 -DE/DX = 0.0 ! ! D45 D(3,12,14,16) 27.1494 -DE/DX = 0.0 ! ! D46 D(3,12,14,17) 148.8877 -DE/DX = 0.0 ! ! D47 D(13,12,14,15) 90.563 -DE/DX = 0.0 ! ! D48 D(13,12,14,16) -148.3921 -DE/DX = 0.0 ! ! D49 D(13,12,14,17) -26.6538 -DE/DX = 0.0 ! ! D50 D(1,18,19,20) -58.4979 -DE/DX = 0.0 ! ! D51 D(1,18,19,21) 61.9217 -DE/DX = 0.0 ! ! D52 D(1,18,19,22) -178.7306 -DE/DX = 0.0 ! ! D53 D(23,18,19,20) 178.0559 -DE/DX = 0.0 ! ! D54 D(23,18,19,21) -61.5245 -DE/DX = 0.0 ! ! D55 D(23,18,19,22) 57.8232 -DE/DX = 0.0 ! ! D56 D(27,18,19,20) 60.1706 -DE/DX = 0.0 ! ! D57 D(27,18,19,21) -179.4098 -DE/DX = 0.0 ! ! D58 D(27,18,19,22) -60.062 -DE/DX = 0.0 ! ! D59 D(1,18,23,24) 57.9416 -DE/DX = 0.0 ! ! D60 D(1,18,23,25) 178.3348 -DE/DX = 0.0 ! ! D61 D(1,18,23,26) -62.0698 -DE/DX = 0.0 ! ! D62 D(19,18,23,24) -177.4437 -DE/DX = 0.0 ! ! D63 D(19,18,23,25) -57.0506 -DE/DX = 0.0 ! ! D64 D(19,18,23,26) 62.5448 -DE/DX = 0.0 ! ! D65 D(27,18,23,24) -59.7738 -DE/DX = 0.0 ! ! D66 D(27,18,23,25) 60.6193 -DE/DX = 0.0 ! ! D67 D(27,18,23,26) -179.7853 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.114576 -0.037535 -0.093379 2 6 0 -0.068574 0.037924 1.418489 3 6 0 1.101212 -0.159148 2.181868 4 6 0 1.021142 -0.179938 3.580085 5 6 0 -0.179277 0.033807 4.238985 6 6 0 -1.332793 0.248220 3.494386 7 6 0 -1.269232 0.235858 2.106981 8 1 0 -2.179001 0.377162 1.534223 9 1 0 -2.281963 0.416560 3.989580 10 1 0 -0.213772 0.032109 5.321696 11 1 0 1.929752 -0.360346 4.140148 12 6 0 2.489172 -0.357178 1.629833 13 8 0 3.244463 -1.142762 2.167645 14 6 0 2.990601 0.486475 0.470688 15 1 0 2.814156 -0.031049 -0.475166 16 1 0 2.507095 1.462589 0.423290 17 1 0 4.067313 0.605657 0.586553 18 6 0 0.098521 -1.451320 -0.687139 19 6 0 -0.990887 -2.432710 -0.243693 20 1 0 -1.035620 -2.525903 0.842736 21 1 0 -1.975392 -2.105693 -0.593817 22 1 0 -0.806285 -3.427187 -0.656909 23 6 0 0.174948 -1.373075 -2.215665 24 1 0 0.978801 -0.709822 -2.546389 25 1 0 0.354659 -2.358898 -2.651096 26 1 0 -0.761972 -0.992240 -2.634227 27 1 0 1.058111 -1.832899 -0.319763 28 1 0 -1.092355 0.326017 -0.424543 29 1 0 0.618969 0.639960 -0.533983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514449 0.000000 3 C 2.582572 1.410668 0.000000 4 C 3.847658 2.430523 1.400662 0.000000 5 C 4.333434 2.822670 2.430764 1.385944 0.000000 6 C 3.799706 2.439636 2.795180 2.394092 1.389604 7 C 2.499912 1.398134 2.404297 2.754767 2.402971 8 H 2.661374 2.140649 3.386276 3.838858 3.381202 9 H 4.644817 3.413644 3.878806 3.381420 2.151742 10 H 5.416431 3.905911 3.409440 2.145504 1.083262 11 H 4.712350 3.399905 2.135843 1.082493 2.147819 12 C 3.138652 2.596697 1.506782 2.447449 3.752487 13 O 4.197249 3.596035 2.358225 2.804491 4.170941 14 C 3.199200 3.233895 2.629593 3.740485 4.945007 15 H 2.953519 3.449757 3.163924 4.436454 5.584627 16 H 3.064389 3.107115 2.774732 3.856333 4.880321 17 H 4.285347 4.256759 3.453652 4.342528 5.630345 18 C 1.548144 2.584461 3.302468 4.547180 5.152618 19 C 2.554873 3.117297 3.928015 4.872835 5.180426 20 H 2.813647 2.799979 3.458446 4.150530 4.338196 21 H 2.826721 3.504344 4.578095 5.487186 5.582066 22 H 3.505106 4.105909 4.730462 5.642360 6.028382 23 C 2.524200 3.906059 4.655091 5.977486 6.615685 24 H 2.768519 4.168498 4.761789 6.149492 6.923541 25 H 3.485803 4.741878 5.362255 6.634733 7.313230 26 H 2.790428 4.238696 5.230704 6.515904 6.973761 27 H 2.156334 2.791222 3.010225 4.235854 5.079163 28 H 1.094482 2.127885 3.441002 4.556304 4.761049 29 H 1.091431 2.155762 2.871755 4.214206 4.877073 6 7 8 9 10 6 C 0.000000 7 C 1.388916 0.000000 8 H 2.138909 1.084296 0.000000 9 H 1.083734 2.145334 2.457831 0.000000 10 H 2.153595 3.389676 4.280904 2.489929 0.000000 11 H 3.381059 3.837021 4.921038 4.285417 2.478865 12 C 4.295402 3.834705 4.726546 5.378736 4.592091 13 O 4.964508 4.719928 5.667923 6.024310 4.825738 14 C 5.281217 4.570169 5.279000 6.339355 5.831530 15 H 5.747393 4.838676 5.397768 6.790047 6.540332 16 H 5.064688 4.312811 4.936783 6.061987 5.783059 17 H 6.143647 5.561220 6.321924 7.206223 6.409229 18 C 4.735214 3.538986 3.669455 5.570223 6.197111 19 C 4.612756 3.567127 3.531002 5.263631 6.136187 20 H 3.849068 3.046344 3.195819 4.484874 5.223020 21 H 4.761013 3.643601 3.276366 5.240542 6.531983 22 H 5.569477 4.612082 4.599834 6.208211 6.932642 23 C 6.124260 4.833176 4.760889 6.909723 7.677073 24 H 6.538522 5.253742 5.273010 7.390548 7.992462 25 H 6.885601 5.657656 5.605564 7.665084 8.342987 26 H 6.278891 4.923879 4.610771 6.940455 8.040306 27 H 4.959356 3.947831 4.335957 5.898017 6.076348 28 H 3.927069 2.539297 2.240576 4.572510 5.820443 29 H 4.493395 3.271589 3.489295 5.378470 5.945748 11 12 13 14 15 11 H 0.000000 12 C 2.571895 0.000000 13 O 2.496279 1.215256 0.000000 14 C 3.912473 1.518816 2.366120 0.000000 15 H 4.710810 2.154761 2.899228 1.092521 0.000000 16 H 4.179887 2.183488 3.220922 1.090331 1.769876 17 H 4.257976 2.122737 2.496778 1.089467 1.761546 18 C 5.276963 3.504386 4.259337 3.668752 3.071934 19 C 5.660644 4.464162 5.041499 4.988410 4.505542 20 H 4.935180 4.212724 4.689091 5.042152 4.773043 21 H 6.380190 5.285287 5.983293 5.702069 5.220920 22 H 6.316896 5.051156 5.441072 5.568175 4.967331 23 C 6.670931 4.601688 5.356153 4.313040 3.434500 24 H 6.762856 4.454931 5.248121 3.818536 2.849426 25 H 7.252319 5.185497 5.748932 4.978943 4.025255 26 H 7.316887 5.399578 6.255570 5.090078 4.286505 27 H 4.776922 2.833128 3.382843 3.120709 2.520815 28 H 5.517303 4.185039 5.261629 4.183026 3.923122 29 H 4.956437 3.028868 4.167746 2.580224 2.296205 16 17 18 19 20 16 H 0.000000 17 H 1.787530 0.000000 18 C 3.940196 4.648092 0.000000 19 C 5.277698 5.958722 1.531855 0.000000 20 H 5.351153 5.992681 2.186669 1.091336 0.000000 21 H 5.818920 6.727479 2.176701 1.094887 1.767324 22 H 6.004600 6.446859 2.173393 1.092616 1.764608 23 C 4.521502 5.188286 1.532434 2.524019 3.485442 24 H 3.984224 4.591810 2.186669 3.485746 4.340761 25 H 5.356173 5.749327 2.178630 2.758901 3.763991 26 H 5.105036 6.020689 2.177694 2.800359 3.810024 27 H 3.675857 3.977846 1.096075 2.136341 2.493064 28 H 3.868676 5.265233 2.155474 2.766510 3.121325 29 H 2.271147 3.625997 2.160504 3.480978 3.828278 21 22 23 24 25 21 H 0.000000 22 H 1.765542 0.000000 23 C 2.791251 2.758970 0.000000 24 H 3.806343 3.760417 1.093372 0.000000 25 H 3.118597 2.542796 1.092586 1.766343 0.000000 26 H 2.622106 3.136991 1.094554 1.765719 1.764909 27 H 3.058049 2.476165 2.141461 2.495086 2.491311 28 H 2.592609 3.771256 2.775083 3.140840 3.776262 29 H 3.777950 4.311397 2.660361 2.449728 3.680377 26 27 28 29 26 H 0.000000 27 H 3.062050 0.000000 28 H 2.594158 3.049000 0.000000 29 H 2.997015 2.520668 1.743321 0.000000 Stoichiometry C12H16O Framework group C1[X(C12H16O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.186323 -0.516765 -0.877372 2 6 0 -0.286009 -0.602344 -0.533175 3 6 0 -1.042515 0.478709 -0.034169 4 6 0 -2.370481 0.271844 0.360253 5 6 0 -2.978832 -0.966684 0.230648 6 6 0 -2.246269 -2.032137 -0.278431 7 6 0 -0.918277 -1.844799 -0.639578 8 1 0 -0.346643 -2.688218 -1.010491 9 1 0 -2.702396 -3.009160 -0.387308 10 1 0 -4.013050 -1.098601 0.524668 11 1 0 -2.918966 1.112725 0.765067 12 6 0 -0.553781 1.895012 0.125874 13 8 0 -0.901587 2.546357 1.091083 14 6 0 0.286694 2.552359 -0.955005 15 1 0 1.349165 2.428705 -0.732592 16 1 0 0.092950 2.139280 -1.945283 17 1 0 0.068553 3.619704 -0.943776 18 6 0 2.134861 -0.343002 0.333756 19 6 0 2.058696 -1.529148 1.300109 20 1 0 1.047148 -1.677495 1.681915 21 1 0 2.370401 -2.454876 0.805494 22 1 0 2.719274 -1.372828 2.156270 23 6 0 3.571861 -0.124301 -0.151584 24 1 0 3.648416 0.747307 -0.807251 25 1 0 4.251637 0.029719 0.689799 26 1 0 3.930836 -0.993091 -0.712289 27 1 0 1.823565 0.552880 0.883184 28 1 0 1.469211 -1.435152 -1.401233 29 1 0 1.368977 0.295789 -1.582789 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9718757 0.6751825 0.4684419 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.11482 -10.26737 -10.19719 -10.19056 -10.18469 Alpha occ. eigenvalues -- -10.18408 -10.18263 -10.18077 -10.18022 -10.17964 Alpha occ. eigenvalues -- -10.17748 -10.16455 -10.15967 -1.04974 -0.87524 Alpha occ. eigenvalues -- -0.82154 -0.77836 -0.76606 -0.74170 -0.69425 Alpha occ. eigenvalues -- -0.69061 -0.63400 -0.60753 -0.57707 -0.55168 Alpha occ. eigenvalues -- -0.50961 -0.48900 -0.47495 -0.46631 -0.45482 Alpha occ. eigenvalues -- -0.44684 -0.44243 -0.43669 -0.43012 -0.40843 Alpha occ. eigenvalues -- -0.39922 -0.39325 -0.38829 -0.37970 -0.36452 Alpha occ. eigenvalues -- -0.35899 -0.35744 -0.34266 -0.33562 -0.33285 Alpha occ. eigenvalues -- -0.26998 -0.25880 -0.25517 Alpha virt. eigenvalues -- -0.05988 -0.02234 -0.00325 0.00557 0.00685 Alpha virt. eigenvalues -- 0.01376 0.01891 0.02822 0.03288 0.04059 Alpha virt. eigenvalues -- 0.04307 0.04785 0.05407 0.05861 0.06710 Alpha virt. eigenvalues -- 0.06891 0.07229 0.07720 0.08020 0.08840 Alpha virt. eigenvalues -- 0.09514 0.09936 0.10037 0.11098 0.11408 Alpha virt. eigenvalues -- 0.11857 0.12071 0.12486 0.12727 0.13472 Alpha virt. eigenvalues -- 0.14097 0.14716 0.15348 0.15867 0.15993 Alpha virt. eigenvalues -- 0.16243 0.16757 0.17475 0.17998 0.18587 Alpha virt. eigenvalues -- 0.18945 0.19234 0.19330 0.19614 0.19868 Alpha virt. eigenvalues -- 0.20199 0.20394 0.21148 0.21594 0.21746 Alpha virt. eigenvalues -- 0.22531 0.22776 0.22860 0.23233 0.24154 Alpha virt. eigenvalues -- 0.24674 0.24917 0.25326 0.25770 0.26171 Alpha virt. eigenvalues -- 0.26567 0.27288 0.27870 0.28153 0.28561 Alpha virt. eigenvalues -- 0.28997 0.29350 0.30170 0.30947 0.31366 Alpha virt. eigenvalues -- 0.32129 0.32768 0.33234 0.34042 0.34891 Alpha virt. eigenvalues -- 0.34991 0.35814 0.36228 0.36847 0.38325 Alpha virt. eigenvalues -- 0.40255 0.41322 0.43265 0.43740 0.44473 Alpha virt. eigenvalues -- 0.46127 0.46726 0.48326 0.49032 0.49120 Alpha virt. eigenvalues -- 0.50156 0.50666 0.51316 0.51819 0.52765 Alpha virt. eigenvalues -- 0.53006 0.53464 0.54040 0.54293 0.55480 Alpha virt. eigenvalues -- 0.55754 0.56975 0.58076 0.59121 0.59889 Alpha virt. eigenvalues -- 0.60454 0.61131 0.61812 0.62350 0.62684 Alpha virt. eigenvalues -- 0.63760 0.63831 0.64774 0.64879 0.65417 Alpha virt. eigenvalues -- 0.65917 0.66476 0.66736 0.67722 0.68698 Alpha virt. eigenvalues -- 0.69270 0.69675 0.70236 0.70660 0.71214 Alpha virt. eigenvalues -- 0.71502 0.73122 0.74442 0.74960 0.75413 Alpha virt. eigenvalues -- 0.76055 0.76774 0.77208 0.78837 0.79155 Alpha virt. eigenvalues -- 0.79672 0.80947 0.81215 0.81281 0.82662 Alpha virt. eigenvalues -- 0.83126 0.83944 0.84599 0.84952 0.86076 Alpha virt. eigenvalues -- 0.86865 0.88580 0.90349 0.90605 0.92070 Alpha virt. eigenvalues -- 0.95025 0.95631 0.97102 0.98987 0.99920 Alpha virt. eigenvalues -- 1.02231 1.03160 1.04361 1.04821 1.05701 Alpha virt. eigenvalues -- 1.07609 1.09136 1.09881 1.11496 1.12889 Alpha virt. eigenvalues -- 1.13373 1.14581 1.14917 1.16227 1.19094 Alpha virt. eigenvalues -- 1.19667 1.20924 1.21406 1.22038 1.23172 Alpha virt. eigenvalues -- 1.23949 1.24511 1.26346 1.26848 1.27133 Alpha virt. eigenvalues -- 1.28630 1.30217 1.31912 1.32397 1.33507 Alpha virt. eigenvalues -- 1.33726 1.35013 1.36555 1.36996 1.39169 Alpha virt. eigenvalues -- 1.40346 1.40834 1.41907 1.42476 1.44880 Alpha virt. eigenvalues -- 1.45248 1.47089 1.48593 1.50421 1.50686 Alpha virt. eigenvalues -- 1.51408 1.52650 1.53822 1.55841 1.57870 Alpha virt. eigenvalues -- 1.59444 1.60125 1.64668 1.64946 1.67821 Alpha virt. eigenvalues -- 1.69136 1.70518 1.71965 1.74373 1.77203 Alpha virt. eigenvalues -- 1.78896 1.80610 1.81822 1.83936 1.86133 Alpha virt. eigenvalues -- 1.87683 1.88210 1.90128 1.91565 1.95024 Alpha virt. eigenvalues -- 1.95885 1.96799 1.99329 2.01610 2.01906 Alpha virt. eigenvalues -- 2.06204 2.09115 2.12664 2.14718 2.15921 Alpha virt. eigenvalues -- 2.18669 2.20530 2.22938 2.24447 2.25621 Alpha virt. eigenvalues -- 2.26900 2.28489 2.30422 2.31734 2.33247 Alpha virt. eigenvalues -- 2.34962 2.35191 2.36283 2.38013 2.38847 Alpha virt. eigenvalues -- 2.39542 2.40602 2.41755 2.44725 2.45285 Alpha virt. eigenvalues -- 2.46107 2.48514 2.51776 2.57760 2.58425 Alpha virt. eigenvalues -- 2.59694 2.64069 2.64392 2.65947 2.67357 Alpha virt. eigenvalues -- 2.68017 2.68630 2.70961 2.72641 2.74910 Alpha virt. eigenvalues -- 2.75549 2.75815 2.77321 2.79919 2.81569 Alpha virt. eigenvalues -- 2.83858 2.85059 2.85774 2.87700 2.89144 Alpha virt. eigenvalues -- 2.92142 2.92820 2.95501 2.97701 2.98353 Alpha virt. eigenvalues -- 3.02425 3.04576 3.07618 3.08852 3.10822 Alpha virt. eigenvalues -- 3.13202 3.13899 3.16287 3.17305 3.17776 Alpha virt. eigenvalues -- 3.19368 3.22442 3.23475 3.24669 3.25601 Alpha virt. eigenvalues -- 3.28688 3.29469 3.30488 3.30966 3.31401 Alpha virt. eigenvalues -- 3.34737 3.35047 3.35767 3.37371 3.38516 Alpha virt. eigenvalues -- 3.39776 3.42185 3.42859 3.44557 3.45536 Alpha virt. eigenvalues -- 3.47924 3.49564 3.51019 3.52172 3.52319 Alpha virt. eigenvalues -- 3.52399 3.53822 3.56289 3.56896 3.58030 Alpha virt. eigenvalues -- 3.59226 3.60058 3.61404 3.62027 3.63213 Alpha virt. eigenvalues -- 3.64065 3.65601 3.66904 3.69150 3.70349 Alpha virt. eigenvalues -- 3.70765 3.71885 3.72696 3.74328 3.75990 Alpha virt. eigenvalues -- 3.77535 3.79622 3.80033 3.80950 3.83904 Alpha virt. eigenvalues -- 3.84452 3.86787 3.87413 3.91338 3.91984 Alpha virt. eigenvalues -- 3.93723 3.94828 3.97405 3.99863 4.03640 Alpha virt. eigenvalues -- 4.03993 4.11241 4.17025 4.20303 4.21704 Alpha virt. eigenvalues -- 4.23154 4.24302 4.25866 4.27899 4.28533 Alpha virt. eigenvalues -- 4.29595 4.35238 4.38744 4.40394 4.50541 Alpha virt. eigenvalues -- 4.52519 4.58804 4.60602 4.68897 4.85579 Alpha virt. eigenvalues -- 4.89272 5.13163 5.30002 5.36658 6.02325 Alpha virt. eigenvalues -- 6.84491 6.87588 7.07206 7.23783 7.25547 Alpha virt. eigenvalues -- 23.66053 23.85187 23.93309 23.96800 24.01957 Alpha virt. eigenvalues -- 24.02868 24.04522 24.06979 24.09429 24.13946 Alpha virt. eigenvalues -- 24.15040 24.29317 50.03172 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 11.308764 -3.693842 -0.151052 -0.320545 0.386490 -0.879863 2 C -3.693842 11.921603 -1.613224 -0.993540 -0.059358 0.236705 3 C -0.151052 -1.613224 9.390967 0.152784 -0.729748 0.045024 4 C -0.320545 -0.993540 0.152784 6.172405 0.161244 0.051119 5 C 0.386490 -0.059358 -0.729748 0.161244 6.035049 0.113611 6 C -0.879863 0.236705 0.045024 0.051119 0.113611 5.884016 7 C 0.577567 -0.508118 -0.877598 0.129964 0.136102 0.110559 8 H -0.022786 -0.059984 0.024237 0.005282 0.019467 -0.036069 9 H 0.004270 0.006378 -0.005784 0.011403 -0.046706 0.401125 10 H 0.000838 -0.007949 0.014319 -0.042032 0.410791 -0.060793 11 H -0.004623 0.029829 -0.098779 0.412518 -0.049260 0.025879 12 C -0.241701 -0.366526 0.254367 0.107795 -0.260006 0.122813 13 O 0.028374 -0.102663 -0.173651 0.056814 0.056818 -0.006403 14 C -0.208835 -0.148279 -0.100637 0.190978 0.029973 0.009408 15 H 0.012852 0.022237 0.017985 -0.022203 -0.000137 -0.000494 16 H -0.036496 0.039061 -0.030306 0.019103 -0.000275 0.002271 17 H -0.000862 -0.015342 -0.018949 0.007466 0.000019 0.000193 18 C -1.495080 1.143463 -0.268694 0.071848 -0.050003 0.151575 19 C 0.031479 -0.094486 0.109054 0.004039 0.021522 -0.032889 20 H -0.025842 0.004202 0.000837 0.003739 0.002251 -0.000839 21 H 0.007086 -0.001483 -0.023826 -0.001472 -0.000831 0.002859 22 H 0.018362 -0.002694 0.016741 0.000792 0.000196 -0.002138 23 C 0.487660 -0.221466 -0.075647 -0.019880 0.002655 -0.008076 24 H -0.015996 0.001270 0.014160 -0.000422 0.000045 0.000229 25 H 0.019406 0.000171 0.004099 0.000349 -0.000052 0.000104 26 H -0.007215 -0.013717 -0.011761 -0.000477 -0.000009 -0.000265 27 H 0.035851 -0.010948 -0.065576 -0.009259 -0.002789 0.001231 28 H 0.478989 -0.113527 0.054438 -0.002334 -0.000787 0.003516 29 H 0.498971 -0.030351 -0.123732 -0.011595 0.002441 0.001247 7 8 9 10 11 12 1 C 0.577567 -0.022786 0.004270 0.000838 -0.004623 -0.241701 2 C -0.508118 -0.059984 0.006378 -0.007949 0.029829 -0.366526 3 C -0.877598 0.024237 -0.005784 0.014319 -0.098779 0.254367 4 C 0.129964 0.005282 0.011403 -0.042032 0.412518 0.107795 5 C 0.136102 0.019467 -0.046706 0.410791 -0.049260 -0.260006 6 C 0.110559 -0.036069 0.401125 -0.060793 0.025879 0.122813 7 C 6.189915 0.398185 -0.033729 0.020055 0.007350 -0.096982 8 H 0.398185 0.589735 -0.006170 -0.000430 0.000087 -0.000424 9 H -0.033729 -0.006170 0.588137 -0.005482 -0.000385 -0.000717 10 H 0.020055 -0.000430 -0.005482 0.586585 -0.005707 0.002020 11 H 0.007350 0.000087 -0.000385 -0.005707 0.551035 0.015025 12 C -0.096982 -0.000424 -0.000717 0.002020 0.015025 5.769458 13 O 0.015420 0.000045 0.000001 0.000098 0.005704 0.453771 14 C 0.007312 0.000543 -0.000078 0.000215 0.000860 0.181239 15 H 0.001963 -0.000007 0.000000 -0.000001 0.000014 -0.094941 16 H 0.005204 -0.000008 -0.000002 0.000002 -0.000007 -0.031078 17 H -0.000253 -0.000000 0.000000 -0.000001 -0.000130 -0.020753 18 C 0.044758 0.001899 -0.000303 -0.000161 0.000109 -0.072161 19 C -0.030409 -0.000061 -0.000019 -0.000029 0.000203 -0.038084 20 H 0.007069 -0.000363 0.000008 -0.000002 -0.000007 0.000646 21 H 0.003234 0.000022 0.000000 0.000000 -0.000000 0.000825 22 H -0.008258 0.000017 0.000000 -0.000000 0.000000 0.002045 23 C 0.016635 -0.000638 -0.000038 0.000004 -0.000209 0.023887 24 H -0.004823 0.000003 0.000000 -0.000000 -0.000000 -0.001433 25 H -0.000234 0.000009 0.000000 -0.000000 0.000000 0.002878 26 H 0.004799 0.000016 -0.000000 0.000000 -0.000000 -0.000992 27 H 0.010347 0.000035 -0.000002 0.000001 -0.000002 0.035778 28 H -0.030378 0.005871 -0.000100 -0.000003 0.000029 0.000341 29 H 0.052225 0.000399 0.000023 -0.000004 -0.000023 -0.020793 13 14 15 16 17 18 1 C 0.028374 -0.208835 0.012852 -0.036496 -0.000862 -1.495080 2 C -0.102663 -0.148279 0.022237 0.039061 -0.015342 1.143463 3 C -0.173651 -0.100637 0.017985 -0.030306 -0.018949 -0.268694 4 C 0.056814 0.190978 -0.022203 0.019103 0.007466 0.071848 5 C 0.056818 0.029973 -0.000137 -0.000275 0.000019 -0.050003 6 C -0.006403 0.009408 -0.000494 0.002271 0.000193 0.151575 7 C 0.015420 0.007312 0.001963 0.005204 -0.000253 0.044758 8 H 0.000045 0.000543 -0.000007 -0.000008 -0.000000 0.001899 9 H 0.000001 -0.000078 0.000000 -0.000002 0.000000 -0.000303 10 H 0.000098 0.000215 -0.000001 0.000002 -0.000001 -0.000161 11 H 0.005704 0.000860 0.000014 -0.000007 -0.000130 0.000109 12 C 0.453771 0.181239 -0.094941 -0.031078 -0.020753 -0.072161 13 O 8.140153 -0.045910 0.000491 0.004633 0.004162 -0.020753 14 C -0.045910 5.379145 0.406716 0.403296 0.425416 0.091144 15 H 0.000491 0.406716 0.534067 -0.028430 -0.019280 0.025149 16 H 0.004633 0.403296 -0.028430 0.536232 -0.024623 -0.002456 17 H 0.004162 0.425416 -0.019280 -0.024623 0.510535 -0.001193 18 C -0.020753 0.091144 0.025149 -0.002456 -0.001193 5.777227 19 C 0.002331 -0.006922 0.005099 -0.001128 -0.000033 0.191330 20 H 0.000099 -0.000824 -0.000001 -0.000005 -0.000000 -0.030840 21 H -0.000007 -0.000277 0.000003 0.000002 0.000000 -0.037432 22 H 0.000006 0.000504 -0.000005 -0.000002 -0.000001 -0.037747 23 C -0.001332 -0.041456 -0.012515 0.001954 -0.000007 -0.147902 24 H 0.000058 -0.001238 0.001534 0.000034 0.000010 -0.048428 25 H -0.000003 0.000493 -0.000005 -0.000004 -0.000001 -0.044660 26 H -0.000002 0.000099 -0.000053 0.000010 -0.000000 0.007089 27 H -0.000570 -0.015328 -0.000350 0.000325 -0.000084 0.404210 28 H -0.000022 0.005134 0.000167 0.000156 -0.000034 -0.050259 29 H -0.000641 -0.002885 -0.004005 0.000812 0.000710 -0.044535 19 20 21 22 23 24 1 C 0.031479 -0.025842 0.007086 0.018362 0.487660 -0.015996 2 C -0.094486 0.004202 -0.001483 -0.002694 -0.221466 0.001270 3 C 0.109054 0.000837 -0.023826 0.016741 -0.075647 0.014160 4 C 0.004039 0.003739 -0.001472 0.000792 -0.019880 -0.000422 5 C 0.021522 0.002251 -0.000831 0.000196 0.002655 0.000045 6 C -0.032889 -0.000839 0.002859 -0.002138 -0.008076 0.000229 7 C -0.030409 0.007069 0.003234 -0.008258 0.016635 -0.004823 8 H -0.000061 -0.000363 0.000022 0.000017 -0.000638 0.000003 9 H -0.000019 0.000008 0.000000 0.000000 -0.000038 0.000000 10 H -0.000029 -0.000002 0.000000 -0.000000 0.000004 -0.000000 11 H 0.000203 -0.000007 -0.000000 0.000000 -0.000209 -0.000000 12 C -0.038084 0.000646 0.000825 0.002045 0.023887 -0.001433 13 O 0.002331 0.000099 -0.000007 0.000006 -0.001332 0.000058 14 C -0.006922 -0.000824 -0.000277 0.000504 -0.041456 -0.001238 15 H 0.005099 -0.000001 0.000003 -0.000005 -0.012515 0.001534 16 H -0.001128 -0.000005 0.000002 -0.000002 0.001954 0.000034 17 H -0.000033 -0.000000 0.000000 -0.000001 -0.000007 0.000010 18 C 0.191330 -0.030840 -0.037432 -0.037747 -0.147902 -0.048428 19 C 5.423251 0.423667 0.413948 0.399522 -0.224576 0.012005 20 H 0.423667 0.539906 -0.033044 -0.024610 0.003490 -0.000405 21 H 0.413948 -0.033044 0.564799 -0.032380 0.007526 -0.000318 22 H 0.399522 -0.024610 -0.032380 0.569729 -0.013653 0.000148 23 C -0.224576 0.003490 0.007526 -0.013653 5.605590 0.417653 24 H 0.012005 -0.000405 -0.000318 0.000148 0.417653 0.577062 25 H -0.017381 0.000115 -0.000543 0.003265 0.411685 -0.026338 26 H -0.000232 -0.000124 0.003469 -0.000456 0.392969 -0.033663 27 H -0.035889 -0.005181 0.008335 -0.006433 -0.039708 -0.007770 28 H -0.006761 0.000195 0.001942 -0.000118 -0.009099 -0.000393 29 H 0.005563 -0.000146 -0.000162 -0.000290 0.010712 0.004241 25 26 27 28 29 1 C 0.019406 -0.007215 0.035851 0.478989 0.498971 2 C 0.000171 -0.013717 -0.010948 -0.113527 -0.030351 3 C 0.004099 -0.011761 -0.065576 0.054438 -0.123732 4 C 0.000349 -0.000477 -0.009259 -0.002334 -0.011595 5 C -0.000052 -0.000009 -0.002789 -0.000787 0.002441 6 C 0.000104 -0.000265 0.001231 0.003516 0.001247 7 C -0.000234 0.004799 0.010347 -0.030378 0.052225 8 H 0.000009 0.000016 0.000035 0.005871 0.000399 9 H 0.000000 -0.000000 -0.000002 -0.000100 0.000023 10 H -0.000000 0.000000 0.000001 -0.000003 -0.000004 11 H 0.000000 -0.000000 -0.000002 0.000029 -0.000023 12 C 0.002878 -0.000992 0.035778 0.000341 -0.020793 13 O -0.000003 -0.000002 -0.000570 -0.000022 -0.000641 14 C 0.000493 0.000099 -0.015328 0.005134 -0.002885 15 H -0.000005 -0.000053 -0.000350 0.000167 -0.004005 16 H -0.000004 0.000010 0.000325 0.000156 0.000812 17 H -0.000001 -0.000000 -0.000084 -0.000034 0.000710 18 C -0.044660 0.007089 0.404210 -0.050259 -0.044535 19 C -0.017381 -0.000232 -0.035889 -0.006761 0.005563 20 H 0.000115 -0.000124 -0.005181 0.000195 -0.000146 21 H -0.000543 0.003469 0.008335 0.001942 -0.000162 22 H 0.003265 -0.000456 -0.006433 -0.000118 -0.000290 23 C 0.411685 0.392969 -0.039708 -0.009099 0.010712 24 H -0.026338 -0.033663 -0.007770 -0.000393 0.004241 25 H 0.561517 -0.031327 -0.006271 -0.000265 0.000036 26 H -0.031327 0.560708 0.007974 0.003752 -0.000582 27 H -0.006271 0.007974 0.624356 0.008078 -0.008518 28 H -0.000265 0.003752 0.008078 0.573516 -0.034452 29 H 0.000036 -0.000582 -0.008518 -0.034452 0.590666 Mulliken charges: 1 1 C -0.792223 2 C 0.652576 3 C 0.269952 4 C -0.135883 5 C -0.178715 6 C -0.135652 7 C -0.147881 8 H 0.081090 9 H 0.088167 10 H 0.087665 11 H 0.110490 12 C 0.273703 13 O -0.417020 14 C -0.559807 15 H 0.154150 16 H 0.141726 17 H 0.153035 18 C 0.442806 19 C -0.554115 20 H 0.136012 21 H 0.117725 22 H 0.117458 23 C -0.566219 24 H 0.112778 25 H 0.122956 26 H 0.119991 27 H 0.078159 28 H 0.112410 29 H 0.114666 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.565147 2 C 0.652576 3 C 0.269952 4 C -0.025392 5 C -0.091050 6 C -0.047485 7 C -0.066791 12 C 0.273703 13 O -0.417020 14 C -0.110896 18 C 0.520964 19 C -0.182920 23 C -0.210494 Electronic spatial extent (au): = 2599.3603 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9780 Y= -1.8988 Z= -2.0817 Tot= 2.9825 Quadrupole moment (field-independent basis, Debye-Ang): XX= -75.8554 YY= -82.0253 ZZ= -84.1851 XY= 4.0123 XZ= 0.2567 YZ= -4.9245 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.8332 YY= -1.3367 ZZ= -3.4965 XY= 4.0123 XZ= 0.2567 YZ= -4.9245 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.4640 YYY= -13.9040 ZZZ= 1.3105 XYY= 2.1878 XXY= -3.1078 XXZ= 9.2463 XZZ= 7.8484 YZZ= 0.2786 YYZ= -21.4675 XYZ= 4.9696 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1927.3306 YYYY= -1256.4185 ZZZZ= -384.6879 XXXY= 14.9949 XXXZ= -21.0319 YYYX= 34.6137 YYYZ= -24.7322 ZZZX= 1.8069 ZZZY= -2.6593 XXYY= -523.1857 XXZZ= -403.4886 YYZZ= -292.4552 XXYZ= 2.7543 YYXZ= 9.4249 ZZXY= -2.1259 N-N= 7.855782623962D+02 E-N=-2.830931723708D+03 KE= 5.398974610596D+02 B after Tr= -0.037321 0.055941 0.081446 Rot= 0.998970 0.003350 -0.003404 -0.045129 Ang= 5.20 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 H,7,B7,6,A6,5,D5,0 H,6,B8,5,A7,4,D6,0 H,5,B9,4,A8,3,D7,0 H,4,B10,3,A9,2,D8,0 C,3,B11,2,A10,7,D9,0 O,12,B12,3,A11,2,D10,0 C,12,B13,3,A12,2,D11,0 H,14,B14,12,A13,3,D12,0 H,14,B15,12,A14,3,D13,0 H,14,B16,12,A15,3,D14,0 C,1,B17,2,A16,3,D15,0 C,18,B18,1,A17,2,D16,0 H,19,B19,18,A18,1,D17,0 H,19,B20,18,A19,1,D18,0 H,19,B21,18,A20,1,D19,0 C,18,B22,1,A21,2,D20,0 H,23,B23,18,A22,1,D21,0 H,23,B24,18,A23,1,D22,0 H,23,B25,18,A24,1,D23,0 H,18,B26,1,A25,2,D24,0 H,1,B27,2,A26,3,D25,0 H,1,B28,2,A27,3,D26,0 Variables: B1=1.51444899 B2=1.41066763 B3=1.40066229 B4=1.38594407 B5=1.38960428 B6=1.38891567 B7=1.08429568 B8=1.08373397 B9=1.08326204 B10=1.08249264 B11=1.50678171 B12=1.21525642 B13=1.51881569 B14=1.09252135 B15=1.09033067 B16=1.08946667 B17=1.54814371 B18=1.53185511 B19=1.09133567 B20=1.09488685 B21=1.09261641 B22=1.53243422 B23=1.09337169 B24=1.09258561 B25=1.09455402 B26=1.09607506 B27=1.09448214 B28=1.09143058 A1=123.94884784 A2=119.6613095 A3=121.45373018 A4=119.21162756 A5=119.72853059 A6=119.21571243 A7=120.40836387 A8=120.16646041 A9=118.09733727 A10=125.72901797 A11=119.69080693 A12=120.71147227 A13=110.1385464 A14=112.5850602 A15=107.81104258 A16=115.09988773 A17=112.09468246 A18=111.84146916 A19=110.82728971 A20=110.70005773 A21=110.04688427 A22=111.67550902 A23=111.07865756 A24=110.88562825 A25=108.05174659 A26=108.21878269 A27=110.5889888 D1=-174.66367802 D2=-2.1842091 D3=1.23532318 D4=0.46265764 D5=178.34463462 D6=179.949515 D7=-178.81742036 D8=178.332902 D9=-178.54438315 D10=-142.02882627 D11=42.44045464 D12=-93.89549081 D13=27.14937884 D14=148.88770791 D15=68.84790335 D16=61.91450323 D17=-58.49788038 D18=61.9216974 D19=-178.73057326 D20=-174.15493503 D21=57.94164833 D22=178.33476512 D23=-62.06979733 D24=-56.49335771 D25=-170.1625965 D26=-54.71774134 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C12H16O1\BESSELMAN\07-A ug-2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C12H16O 2′-isobutylacetophenone conformer 2\\0,1\C,-0.1145760061,-0.03753509 79,-0.0933791346\C,-0.0685741308,0.0379242921,1.4184890674\C,1.1012115 843,-0.1591484719,2.1818676585\C,1.0211421804,-0.179938347,3.580084925 9\C,-0.1792765472,0.033807091,4.2389845577\C,-1.3327929445,0.248220202 9,3.4943860195\C,-1.2692324051,0.2358578093,2.1069805438\H,-2.17900108 6,0.3771616438,1.534222925\H,-2.2819630326,0.416560371,3.9895799794\H, -0.2137723042,0.0321094009,5.3216958791\H,1.9297522856,-0.3603459909,4 .1401483791\C,2.4891716235,-0.3571782881,1.6298330275\O,3.2444629429,- 1.1427616118,2.167645284\C,2.9906008509,0.4864754844,0.4706875965\H,2. 814156243,-0.0310487637,-0.4751659108\H,2.5070953551,1.4625886227,0.42 32897492\H,4.0673127485,0.6056569371,0.5865534111\C,0.0985205882,-1.45 13200489,-0.6871390915\C,-0.9908874322,-2.432709606,-0.2436926182\H,-1 .0356197518,-2.5259034255,0.8427361539\H,-1.9753923209,-2.1056926321,- 0.5938172222\H,-0.8062853019,-3.4271867485,-0.6569091272\C,0.174948176 7,-1.3730750436,-2.2156649124\H,0.9788007607,-0.7098221328,-2.54638874 47\H,0.3546591266,-2.3588982008,-2.6510957137\H,-0.7619717302,-0.99224 00418,-2.6342270927\H,1.0581107742,-1.8328987281,-0.319763364\H,-1.092 3545476,0.3260174845,-0.4245434319\H,0.6189692804,0.6399603948,-0.5339 831264\\Version=ES64L-G16RevC.01\State=1-A\HF=-542.3061676\RMSD=6.698e -09\RMSF=1.385e-05\Dipole=-0.8402096,0.6289813,-0.5247216\Quadrupole=- 2.0276699,-1.6624109,3.6900808,2.8550236,-3.5412555,1.3156267\PG=C01 [ X(C12H16O1)]\\@ The archive entry for this job was punched. IN-LAWS ARE LIKE SEEDS. YOU DON'T NEED THEM BUT THEY COME WITH THE TOMATO. Job cpu time: 0 days 5 hours 54 minutes 54.2 seconds. Elapsed time: 0 days 5 hours 56 minutes 7.0 seconds. File lengths (MBytes): RWF= 124 Int= 0 D2E= 0 Chk= 16 Scr= 1 Normal termination of Gaussian 16 at Wed Aug 7 13:22:46 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/146500/Gau-2732612.chk" --------------------------------------------- C12H16O 2′-isobutylacetophenone conformer 2 --------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.1145760061,-0.0375350979,-0.0933791346 C,0,-0.0685741308,0.0379242921,1.4184890674 C,0,1.1012115843,-0.1591484719,2.1818676585 C,0,1.0211421804,-0.179938347,3.5800849259 C,0,-0.1792765472,0.033807091,4.2389845577 C,0,-1.3327929445,0.2482202029,3.4943860195 C,0,-1.2692324051,0.2358578093,2.1069805438 H,0,-2.179001086,0.3771616438,1.534222925 H,0,-2.2819630326,0.416560371,3.9895799794 H,0,-0.2137723042,0.0321094009,5.3216958791 H,0,1.9297522856,-0.3603459909,4.1401483791 C,0,2.4891716235,-0.3571782881,1.6298330275 O,0,3.2444629429,-1.1427616118,2.167645284 C,0,2.9906008509,0.4864754844,0.4706875965 H,0,2.814156243,-0.0310487637,-0.4751659108 H,0,2.5070953551,1.4625886227,0.4232897492 H,0,4.0673127485,0.6056569371,0.5865534111 C,0,0.0985205882,-1.4513200489,-0.6871390915 C,0,-0.9908874322,-2.432709606,-0.2436926182 H,0,-1.0356197518,-2.5259034255,0.8427361539 H,0,-1.9753923209,-2.1056926321,-0.5938172222 H,0,-0.8062853019,-3.4271867485,-0.6569091272 C,0,0.1749481767,-1.3730750436,-2.2156649124 H,0,0.9788007607,-0.7098221328,-2.5463887447 H,0,0.3546591266,-2.3588982008,-2.6510957137 H,0,-0.7619717302,-0.9922400418,-2.6342270927 H,0,1.0581107742,-1.8328987281,-0.319763364 H,0,-1.0923545476,0.3260174845,-0.4245434319 H,0,0.6189692804,0.6399603948,-0.5339831264 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5144 calculate D2E/DX2 analytically ! ! R2 R(1,18) 1.5481 calculate D2E/DX2 analytically ! ! R3 R(1,28) 1.0945 calculate D2E/DX2 analytically ! ! R4 R(1,29) 1.0914 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4107 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3981 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4007 calculate D2E/DX2 analytically ! ! R8 R(3,12) 1.5068 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3859 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.0825 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3896 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.0833 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3889 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.0837 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0843 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.2153 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.5188 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0925 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0903 calculate D2E/DX2 analytically ! ! R20 R(14,17) 1.0895 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.5319 calculate D2E/DX2 analytically ! ! R22 R(18,23) 1.5324 calculate D2E/DX2 analytically ! ! R23 R(18,27) 1.0961 calculate D2E/DX2 analytically ! ! R24 R(19,20) 1.0913 calculate D2E/DX2 analytically ! ! R25 R(19,21) 1.0949 calculate D2E/DX2 analytically ! ! R26 R(19,22) 1.0926 calculate D2E/DX2 analytically ! ! R27 R(23,24) 1.0934 calculate D2E/DX2 analytically ! ! R28 R(23,25) 1.0926 calculate D2E/DX2 analytically ! ! R29 R(23,26) 1.0946 calculate D2E/DX2 analytically ! ! A1 A(2,1,18) 115.0999 calculate D2E/DX2 analytically ! ! A2 A(2,1,28) 108.2188 calculate D2E/DX2 analytically ! ! A3 A(2,1,29) 110.589 calculate D2E/DX2 analytically ! ! A4 A(18,1,28) 108.0751 calculate D2E/DX2 analytically ! ! A5 A(18,1,29) 108.6344 calculate D2E/DX2 analytically ! ! A6 A(28,1,29) 105.7888 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 123.9488 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 118.201 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 117.7371 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 119.6613 calculate D2E/DX2 analytically ! ! A11 A(2,3,12) 125.729 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 114.6096 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 121.4537 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 118.0973 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 120.4469 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.2116 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 120.1665 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 120.6219 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 119.7285 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 120.4084 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 119.8611 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 122.1718 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 118.6111 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 119.2157 calculate D2E/DX2 analytically ! ! A25 A(3,12,13) 119.6908 calculate D2E/DX2 analytically ! ! A26 A(3,12,14) 120.7115 calculate D2E/DX2 analytically ! ! A27 A(13,12,14) 119.4482 calculate D2E/DX2 analytically ! ! A28 A(12,14,15) 110.1385 calculate D2E/DX2 analytically ! ! A29 A(12,14,16) 112.5851 calculate D2E/DX2 analytically ! ! A30 A(12,14,17) 107.811 calculate D2E/DX2 analytically ! ! A31 A(15,14,16) 108.3501 calculate D2E/DX2 analytically ! ! A32 A(15,14,17) 107.6682 calculate D2E/DX2 analytically ! ! A33 A(16,14,17) 110.1785 calculate D2E/DX2 analytically ! ! A34 A(1,18,19) 112.0947 calculate D2E/DX2 analytically ! ! A35 A(1,18,23) 110.0469 calculate D2E/DX2 analytically ! ! A36 A(1,18,27) 108.0517 calculate D2E/DX2 analytically ! ! A37 A(19,18,23) 110.9115 calculate D2E/DX2 analytically ! ! A38 A(19,18,27) 107.6111 calculate D2E/DX2 analytically ! ! A39 A(23,18,27) 107.9647 calculate D2E/DX2 analytically ! ! A40 A(18,19,20) 111.8415 calculate D2E/DX2 analytically ! ! A41 A(18,19,21) 110.8273 calculate D2E/DX2 analytically ! ! A42 A(18,19,22) 110.7001 calculate D2E/DX2 analytically ! ! A43 A(20,19,21) 107.8781 calculate D2E/DX2 analytically ! ! A44 A(20,19,22) 107.7997 calculate D2E/DX2 analytically ! ! A45 A(21,19,22) 107.6278 calculate D2E/DX2 analytically ! ! A46 A(18,23,24) 111.6755 calculate D2E/DX2 analytically ! ! A47 A(18,23,25) 111.0787 calculate D2E/DX2 analytically ! ! A48 A(18,23,26) 110.8856 calculate D2E/DX2 analytically ! ! A49 A(24,23,25) 107.8099 calculate D2E/DX2 analytically ! ! A50 A(24,23,26) 107.6133 calculate D2E/DX2 analytically ! ! A51 A(25,23,26) 107.5977 calculate D2E/DX2 analytically ! ! D1 D(18,1,2,3) 68.8479 calculate D2E/DX2 analytically ! ! D2 D(18,1,2,7) -107.192 calculate D2E/DX2 analytically ! ! D3 D(28,1,2,3) -170.1626 calculate D2E/DX2 analytically ! ! D4 D(28,1,2,7) 13.7975 calculate D2E/DX2 analytically ! ! D5 D(29,1,2,3) -54.7177 calculate D2E/DX2 analytically ! ! D6 D(29,1,2,7) 129.2423 calculate D2E/DX2 analytically ! ! D7 D(2,1,18,19) 61.9145 calculate D2E/DX2 analytically ! ! D8 D(2,1,18,23) -174.1549 calculate D2E/DX2 analytically ! ! D9 D(2,1,18,27) -56.4934 calculate D2E/DX2 analytically ! ! D10 D(28,1,18,19) -59.1533 calculate D2E/DX2 analytically ! ! D11 D(28,1,18,23) 64.7773 calculate D2E/DX2 analytically ! ! D12 D(28,1,18,27) -177.5612 calculate D2E/DX2 analytically ! ! D13 D(29,1,18,19) -173.4904 calculate D2E/DX2 analytically ! ! D14 D(29,1,18,23) -49.5598 calculate D2E/DX2 analytically ! ! D15 D(29,1,18,27) 68.1018 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -174.6637 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,12) 5.3987 calculate D2E/DX2 analytically ! ! D18 D(7,2,3,4) 1.3933 calculate D2E/DX2 analytically ! ! D19 D(7,2,3,12) -178.5444 calculate D2E/DX2 analytically ! ! D20 D(1,2,7,6) 176.5709 calculate D2E/DX2 analytically ! ! D21 D(1,2,7,8) -3.0044 calculate D2E/DX2 analytically ! ! D22 D(3,2,7,6) 0.2821 calculate D2E/DX2 analytically ! ! D23 D(3,2,7,8) -179.2933 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,5) -2.1842 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,11) 178.3329 calculate D2E/DX2 analytically ! ! D26 D(12,3,4,5) 177.7601 calculate D2E/DX2 analytically ! ! D27 D(12,3,4,11) -1.7228 calculate D2E/DX2 analytically ! ! D28 D(2,3,12,13) -142.0288 calculate D2E/DX2 analytically ! ! D29 D(2,3,12,14) 42.4405 calculate D2E/DX2 analytically ! ! D30 D(4,3,12,13) 38.0307 calculate D2E/DX2 analytically ! ! D31 D(4,3,12,14) -137.5 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,6) 1.2353 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,10) -178.8174 calculate D2E/DX2 analytically ! ! D34 D(11,4,5,6) -179.2938 calculate D2E/DX2 analytically ! ! D35 D(11,4,5,10) 0.6534 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,7) 0.4627 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,9) 179.9495 calculate D2E/DX2 analytically ! ! D38 D(10,5,6,7) -179.4844 calculate D2E/DX2 analytically ! ! D39 D(10,5,6,9) 0.0025 calculate D2E/DX2 analytically ! ! D40 D(5,6,7,2) -1.2283 calculate D2E/DX2 analytically ! ! D41 D(5,6,7,8) 178.3446 calculate D2E/DX2 analytically ! ! D42 D(9,6,7,2) 179.2821 calculate D2E/DX2 analytically ! ! D43 D(9,6,7,8) -1.1451 calculate D2E/DX2 analytically ! ! D44 D(3,12,14,15) -93.8955 calculate D2E/DX2 analytically ! ! D45 D(3,12,14,16) 27.1494 calculate D2E/DX2 analytically ! ! D46 D(3,12,14,17) 148.8877 calculate D2E/DX2 analytically ! ! D47 D(13,12,14,15) 90.563 calculate D2E/DX2 analytically ! ! D48 D(13,12,14,16) -148.3921 calculate D2E/DX2 analytically ! ! D49 D(13,12,14,17) -26.6538 calculate D2E/DX2 analytically ! ! D50 D(1,18,19,20) -58.4979 calculate D2E/DX2 analytically ! ! D51 D(1,18,19,21) 61.9217 calculate D2E/DX2 analytically ! ! D52 D(1,18,19,22) -178.7306 calculate D2E/DX2 analytically ! ! D53 D(23,18,19,20) 178.0559 calculate D2E/DX2 analytically ! ! D54 D(23,18,19,21) -61.5245 calculate D2E/DX2 analytically ! ! D55 D(23,18,19,22) 57.8232 calculate D2E/DX2 analytically ! ! D56 D(27,18,19,20) 60.1706 calculate D2E/DX2 analytically ! ! D57 D(27,18,19,21) -179.4098 calculate D2E/DX2 analytically ! ! D58 D(27,18,19,22) -60.062 calculate D2E/DX2 analytically ! ! D59 D(1,18,23,24) 57.9416 calculate D2E/DX2 analytically ! ! D60 D(1,18,23,25) 178.3348 calculate D2E/DX2 analytically ! ! D61 D(1,18,23,26) -62.0698 calculate D2E/DX2 analytically ! ! D62 D(19,18,23,24) -177.4437 calculate D2E/DX2 analytically ! ! D63 D(19,18,23,25) -57.0506 calculate D2E/DX2 analytically ! ! D64 D(19,18,23,26) 62.5448 calculate D2E/DX2 analytically ! ! D65 D(27,18,23,24) -59.7738 calculate D2E/DX2 analytically ! ! D66 D(27,18,23,25) 60.6193 calculate D2E/DX2 analytically ! ! D67 D(27,18,23,26) -179.7853 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.114576 -0.037535 -0.093379 2 6 0 -0.068574 0.037924 1.418489 3 6 0 1.101212 -0.159148 2.181868 4 6 0 1.021142 -0.179938 3.580085 5 6 0 -0.179277 0.033807 4.238985 6 6 0 -1.332793 0.248220 3.494386 7 6 0 -1.269232 0.235858 2.106981 8 1 0 -2.179001 0.377162 1.534223 9 1 0 -2.281963 0.416560 3.989580 10 1 0 -0.213772 0.032109 5.321696 11 1 0 1.929752 -0.360346 4.140148 12 6 0 2.489172 -0.357178 1.629833 13 8 0 3.244463 -1.142762 2.167645 14 6 0 2.990601 0.486475 0.470688 15 1 0 2.814156 -0.031049 -0.475166 16 1 0 2.507095 1.462589 0.423290 17 1 0 4.067313 0.605657 0.586553 18 6 0 0.098521 -1.451320 -0.687139 19 6 0 -0.990887 -2.432710 -0.243693 20 1 0 -1.035620 -2.525903 0.842736 21 1 0 -1.975392 -2.105693 -0.593817 22 1 0 -0.806285 -3.427187 -0.656909 23 6 0 0.174948 -1.373075 -2.215665 24 1 0 0.978801 -0.709822 -2.546389 25 1 0 0.354659 -2.358898 -2.651096 26 1 0 -0.761972 -0.992240 -2.634227 27 1 0 1.058111 -1.832899 -0.319763 28 1 0 -1.092355 0.326017 -0.424543 29 1 0 0.618969 0.639960 -0.533983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514449 0.000000 3 C 2.582572 1.410668 0.000000 4 C 3.847658 2.430523 1.400662 0.000000 5 C 4.333434 2.822670 2.430764 1.385944 0.000000 6 C 3.799706 2.439636 2.795180 2.394092 1.389604 7 C 2.499912 1.398134 2.404297 2.754767 2.402971 8 H 2.661374 2.140649 3.386276 3.838858 3.381202 9 H 4.644817 3.413644 3.878806 3.381420 2.151742 10 H 5.416431 3.905911 3.409440 2.145504 1.083262 11 H 4.712350 3.399905 2.135843 1.082493 2.147819 12 C 3.138652 2.596697 1.506782 2.447449 3.752487 13 O 4.197249 3.596035 2.358225 2.804491 4.170941 14 C 3.199200 3.233895 2.629593 3.740485 4.945007 15 H 2.953519 3.449757 3.163924 4.436454 5.584627 16 H 3.064389 3.107115 2.774732 3.856333 4.880321 17 H 4.285347 4.256759 3.453652 4.342528 5.630345 18 C 1.548144 2.584461 3.302468 4.547180 5.152618 19 C 2.554873 3.117297 3.928015 4.872835 5.180426 20 H 2.813647 2.799979 3.458446 4.150530 4.338196 21 H 2.826721 3.504344 4.578095 5.487186 5.582066 22 H 3.505106 4.105909 4.730462 5.642360 6.028382 23 C 2.524200 3.906059 4.655091 5.977486 6.615685 24 H 2.768519 4.168498 4.761789 6.149492 6.923541 25 H 3.485803 4.741878 5.362255 6.634733 7.313230 26 H 2.790428 4.238696 5.230704 6.515904 6.973761 27 H 2.156334 2.791222 3.010225 4.235854 5.079163 28 H 1.094482 2.127885 3.441002 4.556304 4.761049 29 H 1.091431 2.155762 2.871755 4.214206 4.877073 6 7 8 9 10 6 C 0.000000 7 C 1.388916 0.000000 8 H 2.138909 1.084296 0.000000 9 H 1.083734 2.145334 2.457831 0.000000 10 H 2.153595 3.389676 4.280904 2.489929 0.000000 11 H 3.381059 3.837021 4.921038 4.285417 2.478865 12 C 4.295402 3.834705 4.726546 5.378736 4.592091 13 O 4.964508 4.719928 5.667923 6.024310 4.825738 14 C 5.281217 4.570169 5.279000 6.339355 5.831530 15 H 5.747393 4.838676 5.397768 6.790047 6.540332 16 H 5.064688 4.312811 4.936783 6.061987 5.783059 17 H 6.143647 5.561220 6.321924 7.206223 6.409229 18 C 4.735214 3.538986 3.669455 5.570223 6.197111 19 C 4.612756 3.567127 3.531002 5.263631 6.136187 20 H 3.849068 3.046344 3.195819 4.484874 5.223020 21 H 4.761013 3.643601 3.276366 5.240542 6.531983 22 H 5.569477 4.612082 4.599834 6.208211 6.932642 23 C 6.124260 4.833176 4.760889 6.909723 7.677073 24 H 6.538522 5.253742 5.273010 7.390548 7.992462 25 H 6.885601 5.657656 5.605564 7.665084 8.342987 26 H 6.278891 4.923879 4.610771 6.940455 8.040306 27 H 4.959356 3.947831 4.335957 5.898017 6.076348 28 H 3.927069 2.539297 2.240576 4.572510 5.820443 29 H 4.493395 3.271589 3.489295 5.378470 5.945748 11 12 13 14 15 11 H 0.000000 12 C 2.571895 0.000000 13 O 2.496279 1.215256 0.000000 14 C 3.912473 1.518816 2.366120 0.000000 15 H 4.710810 2.154761 2.899228 1.092521 0.000000 16 H 4.179887 2.183488 3.220922 1.090331 1.769876 17 H 4.257976 2.122737 2.496778 1.089467 1.761546 18 C 5.276963 3.504386 4.259337 3.668752 3.071934 19 C 5.660644 4.464162 5.041499 4.988410 4.505542 20 H 4.935180 4.212724 4.689091 5.042152 4.773043 21 H 6.380190 5.285287 5.983293 5.702069 5.220920 22 H 6.316896 5.051156 5.441072 5.568175 4.967331 23 C 6.670931 4.601688 5.356153 4.313040 3.434500 24 H 6.762856 4.454931 5.248121 3.818536 2.849426 25 H 7.252319 5.185497 5.748932 4.978943 4.025255 26 H 7.316887 5.399578 6.255570 5.090078 4.286505 27 H 4.776922 2.833128 3.382843 3.120709 2.520815 28 H 5.517303 4.185039 5.261629 4.183026 3.923122 29 H 4.956437 3.028868 4.167746 2.580224 2.296205 16 17 18 19 20 16 H 0.000000 17 H 1.787530 0.000000 18 C 3.940196 4.648092 0.000000 19 C 5.277698 5.958722 1.531855 0.000000 20 H 5.351153 5.992681 2.186669 1.091336 0.000000 21 H 5.818920 6.727479 2.176701 1.094887 1.767324 22 H 6.004600 6.446859 2.173393 1.092616 1.764608 23 C 4.521502 5.188286 1.532434 2.524019 3.485442 24 H 3.984224 4.591810 2.186669 3.485746 4.340761 25 H 5.356173 5.749327 2.178630 2.758901 3.763991 26 H 5.105036 6.020689 2.177694 2.800359 3.810024 27 H 3.675857 3.977846 1.096075 2.136341 2.493064 28 H 3.868676 5.265233 2.155474 2.766510 3.121325 29 H 2.271147 3.625997 2.160504 3.480978 3.828278 21 22 23 24 25 21 H 0.000000 22 H 1.765542 0.000000 23 C 2.791251 2.758970 0.000000 24 H 3.806343 3.760417 1.093372 0.000000 25 H 3.118597 2.542796 1.092586 1.766343 0.000000 26 H 2.622106 3.136991 1.094554 1.765719 1.764909 27 H 3.058049 2.476165 2.141461 2.495086 2.491311 28 H 2.592609 3.771256 2.775083 3.140840 3.776262 29 H 3.777950 4.311397 2.660361 2.449728 3.680377 26 27 28 29 26 H 0.000000 27 H 3.062050 0.000000 28 H 2.594158 3.049000 0.000000 29 H 2.997015 2.520668 1.743321 0.000000 Stoichiometry C12H16O Framework group C1[X(C12H16O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.186323 -0.516765 -0.877372 2 6 0 -0.286009 -0.602344 -0.533175 3 6 0 -1.042515 0.478709 -0.034169 4 6 0 -2.370481 0.271844 0.360253 5 6 0 -2.978832 -0.966684 0.230648 6 6 0 -2.246269 -2.032137 -0.278431 7 6 0 -0.918277 -1.844799 -0.639578 8 1 0 -0.346643 -2.688218 -1.010491 9 1 0 -2.702396 -3.009160 -0.387308 10 1 0 -4.013050 -1.098601 0.524668 11 1 0 -2.918966 1.112725 0.765067 12 6 0 -0.553781 1.895012 0.125874 13 8 0 -0.901587 2.546357 1.091083 14 6 0 0.286694 2.552359 -0.955005 15 1 0 1.349165 2.428705 -0.732592 16 1 0 0.092950 2.139280 -1.945283 17 1 0 0.068553 3.619704 -0.943776 18 6 0 2.134861 -0.343002 0.333756 19 6 0 2.058696 -1.529148 1.300109 20 1 0 1.047148 -1.677495 1.681915 21 1 0 2.370401 -2.454876 0.805494 22 1 0 2.719274 -1.372828 2.156270 23 6 0 3.571861 -0.124301 -0.151584 24 1 0 3.648416 0.747307 -0.807251 25 1 0 4.251637 0.029719 0.689799 26 1 0 3.930836 -0.993091 -0.712289 27 1 0 1.823565 0.552880 0.883184 28 1 0 1.469211 -1.435152 -1.401233 29 1 0 1.368977 0.295789 -1.582789 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9718757 0.6751825 0.4684419 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 447 symmetry adapted basis functions of A symmetry. 447 basis functions, 674 primitive gaussians, 473 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 785.5782623962 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 447 RedAO= T EigKep= 1.58D-06 NBF= 447 NBsUse= 446 1.00D-06 EigRej= 6.36D-07 NBFU= 446 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146500/Gau-2732612.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -542.306167616 A.U. after 1 cycles NFock= 1 Conv=0.49D-08 -V/T= 2.0045 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 446 NBasis= 447 NAE= 48 NBE= 48 NFC= 0 NFV= 0 NROrb= 446 NOA= 48 NOB= 48 NVA= 398 NVB= 398 **** Warning!!: The largest alpha MO coefficient is 0.21660555D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 2.12D-14 1.11D-09 XBig12= 1.71D+02 5.16D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 2.12D-14 1.11D-09 XBig12= 4.03D+01 9.98D-01. 87 vectors produced by pass 2 Test12= 2.12D-14 1.11D-09 XBig12= 5.71D-01 7.80D-02. 87 vectors produced by pass 3 Test12= 2.12D-14 1.11D-09 XBig12= 1.86D-03 4.06D-03. 87 vectors produced by pass 4 Test12= 2.12D-14 1.11D-09 XBig12= 3.96D-06 2.35D-04. 67 vectors produced by pass 5 Test12= 2.12D-14 1.11D-09 XBig12= 5.43D-09 6.14D-06. 17 vectors produced by pass 6 Test12= 2.12D-14 1.11D-09 XBig12= 6.66D-12 2.46D-07. 3 vectors produced by pass 7 Test12= 2.12D-14 1.11D-09 XBig12= 9.63D-15 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 522 with 90 vectors. Isotropic polarizability for W= 0.000000 145.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.11482 -10.26737 -10.19719 -10.19056 -10.18469 Alpha occ. eigenvalues -- -10.18408 -10.18263 -10.18077 -10.18022 -10.17964 Alpha occ. eigenvalues -- -10.17748 -10.16455 -10.15967 -1.04974 -0.87524 Alpha occ. eigenvalues -- -0.82154 -0.77836 -0.76606 -0.74170 -0.69425 Alpha occ. eigenvalues -- -0.69061 -0.63400 -0.60753 -0.57707 -0.55168 Alpha occ. eigenvalues -- -0.50961 -0.48900 -0.47495 -0.46631 -0.45482 Alpha occ. eigenvalues -- -0.44684 -0.44243 -0.43669 -0.43012 -0.40843 Alpha occ. eigenvalues -- -0.39922 -0.39325 -0.38829 -0.37970 -0.36452 Alpha occ. eigenvalues -- -0.35899 -0.35744 -0.34266 -0.33562 -0.33285 Alpha occ. eigenvalues -- -0.26998 -0.25880 -0.25517 Alpha virt. eigenvalues -- -0.05988 -0.02234 -0.00325 0.00557 0.00685 Alpha virt. eigenvalues -- 0.01376 0.01891 0.02822 0.03288 0.04059 Alpha virt. eigenvalues -- 0.04307 0.04785 0.05407 0.05861 0.06710 Alpha virt. eigenvalues -- 0.06891 0.07229 0.07720 0.08020 0.08840 Alpha virt. eigenvalues -- 0.09514 0.09936 0.10037 0.11098 0.11408 Alpha virt. eigenvalues -- 0.11857 0.12071 0.12486 0.12727 0.13472 Alpha virt. eigenvalues -- 0.14097 0.14716 0.15348 0.15867 0.15993 Alpha virt. eigenvalues -- 0.16243 0.16757 0.17475 0.17998 0.18587 Alpha virt. eigenvalues -- 0.18945 0.19234 0.19330 0.19614 0.19868 Alpha virt. eigenvalues -- 0.20199 0.20394 0.21148 0.21594 0.21746 Alpha virt. eigenvalues -- 0.22531 0.22776 0.22860 0.23233 0.24154 Alpha virt. eigenvalues -- 0.24674 0.24917 0.25326 0.25770 0.26171 Alpha virt. eigenvalues -- 0.26567 0.27288 0.27870 0.28153 0.28561 Alpha virt. eigenvalues -- 0.28997 0.29350 0.30170 0.30947 0.31366 Alpha virt. eigenvalues -- 0.32129 0.32768 0.33234 0.34042 0.34891 Alpha virt. eigenvalues -- 0.34991 0.35814 0.36228 0.36847 0.38325 Alpha virt. eigenvalues -- 0.40255 0.41322 0.43265 0.43740 0.44473 Alpha virt. eigenvalues -- 0.46127 0.46726 0.48326 0.49032 0.49120 Alpha virt. eigenvalues -- 0.50156 0.50666 0.51316 0.51819 0.52765 Alpha virt. eigenvalues -- 0.53006 0.53464 0.54040 0.54293 0.55480 Alpha virt. eigenvalues -- 0.55754 0.56975 0.58076 0.59121 0.59889 Alpha virt. eigenvalues -- 0.60454 0.61131 0.61812 0.62350 0.62684 Alpha virt. eigenvalues -- 0.63760 0.63831 0.64774 0.64879 0.65417 Alpha virt. eigenvalues -- 0.65917 0.66476 0.66736 0.67722 0.68698 Alpha virt. eigenvalues -- 0.69270 0.69675 0.70236 0.70660 0.71214 Alpha virt. eigenvalues -- 0.71502 0.73122 0.74442 0.74960 0.75413 Alpha virt. eigenvalues -- 0.76055 0.76774 0.77208 0.78837 0.79155 Alpha virt. eigenvalues -- 0.79672 0.80947 0.81215 0.81281 0.82662 Alpha virt. eigenvalues -- 0.83126 0.83944 0.84599 0.84952 0.86076 Alpha virt. eigenvalues -- 0.86865 0.88580 0.90349 0.90605 0.92070 Alpha virt. eigenvalues -- 0.95025 0.95631 0.97102 0.98987 0.99920 Alpha virt. eigenvalues -- 1.02231 1.03160 1.04361 1.04821 1.05701 Alpha virt. eigenvalues -- 1.07609 1.09136 1.09881 1.11496 1.12889 Alpha virt. eigenvalues -- 1.13373 1.14581 1.14917 1.16227 1.19094 Alpha virt. eigenvalues -- 1.19667 1.20924 1.21406 1.22038 1.23172 Alpha virt. eigenvalues -- 1.23949 1.24511 1.26346 1.26848 1.27133 Alpha virt. eigenvalues -- 1.28630 1.30217 1.31912 1.32397 1.33507 Alpha virt. eigenvalues -- 1.33726 1.35013 1.36555 1.36996 1.39169 Alpha virt. eigenvalues -- 1.40346 1.40834 1.41907 1.42476 1.44880 Alpha virt. eigenvalues -- 1.45248 1.47089 1.48593 1.50421 1.50686 Alpha virt. eigenvalues -- 1.51408 1.52650 1.53822 1.55841 1.57870 Alpha virt. eigenvalues -- 1.59444 1.60125 1.64668 1.64946 1.67821 Alpha virt. eigenvalues -- 1.69136 1.70518 1.71965 1.74373 1.77203 Alpha virt. eigenvalues -- 1.78896 1.80610 1.81822 1.83936 1.86133 Alpha virt. eigenvalues -- 1.87683 1.88210 1.90128 1.91565 1.95024 Alpha virt. eigenvalues -- 1.95885 1.96799 1.99329 2.01610 2.01906 Alpha virt. eigenvalues -- 2.06204 2.09115 2.12664 2.14718 2.15921 Alpha virt. eigenvalues -- 2.18669 2.20530 2.22938 2.24447 2.25621 Alpha virt. eigenvalues -- 2.26900 2.28489 2.30422 2.31734 2.33247 Alpha virt. eigenvalues -- 2.34962 2.35191 2.36283 2.38013 2.38847 Alpha virt. eigenvalues -- 2.39542 2.40602 2.41755 2.44725 2.45285 Alpha virt. eigenvalues -- 2.46107 2.48514 2.51776 2.57760 2.58425 Alpha virt. eigenvalues -- 2.59694 2.64069 2.64392 2.65947 2.67357 Alpha virt. eigenvalues -- 2.68017 2.68630 2.70961 2.72641 2.74910 Alpha virt. eigenvalues -- 2.75549 2.75815 2.77321 2.79919 2.81569 Alpha virt. eigenvalues -- 2.83858 2.85059 2.85774 2.87700 2.89144 Alpha virt. eigenvalues -- 2.92142 2.92820 2.95501 2.97701 2.98353 Alpha virt. eigenvalues -- 3.02425 3.04576 3.07618 3.08852 3.10822 Alpha virt. eigenvalues -- 3.13202 3.13899 3.16287 3.17305 3.17776 Alpha virt. eigenvalues -- 3.19368 3.22442 3.23475 3.24669 3.25601 Alpha virt. eigenvalues -- 3.28688 3.29469 3.30488 3.30966 3.31401 Alpha virt. eigenvalues -- 3.34737 3.35047 3.35767 3.37371 3.38516 Alpha virt. eigenvalues -- 3.39776 3.42185 3.42859 3.44557 3.45536 Alpha virt. eigenvalues -- 3.47924 3.49564 3.51019 3.52172 3.52319 Alpha virt. eigenvalues -- 3.52399 3.53822 3.56289 3.56896 3.58030 Alpha virt. eigenvalues -- 3.59226 3.60058 3.61404 3.62027 3.63213 Alpha virt. eigenvalues -- 3.64065 3.65601 3.66904 3.69150 3.70349 Alpha virt. eigenvalues -- 3.70765 3.71885 3.72696 3.74328 3.75990 Alpha virt. eigenvalues -- 3.77535 3.79622 3.80033 3.80950 3.83904 Alpha virt. eigenvalues -- 3.84452 3.86787 3.87413 3.91338 3.91984 Alpha virt. eigenvalues -- 3.93723 3.94828 3.97405 3.99863 4.03640 Alpha virt. eigenvalues -- 4.03993 4.11241 4.17025 4.20303 4.21704 Alpha virt. eigenvalues -- 4.23154 4.24302 4.25866 4.27899 4.28533 Alpha virt. eigenvalues -- 4.29595 4.35238 4.38744 4.40394 4.50541 Alpha virt. eigenvalues -- 4.52519 4.58804 4.60602 4.68897 4.85579 Alpha virt. eigenvalues -- 4.89272 5.13163 5.30002 5.36658 6.02325 Alpha virt. eigenvalues -- 6.84491 6.87588 7.07206 7.23783 7.25547 Alpha virt. eigenvalues -- 23.66053 23.85187 23.93309 23.96800 24.01957 Alpha virt. eigenvalues -- 24.02868 24.04522 24.06979 24.09429 24.13946 Alpha virt. eigenvalues -- 24.15040 24.29317 50.03172 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 11.308764 -3.693841 -0.151052 -0.320545 0.386490 -0.879863 2 C -3.693841 11.921602 -1.613222 -0.993540 -0.059358 0.236705 3 C -0.151052 -1.613222 9.390966 0.152784 -0.729748 0.045024 4 C -0.320545 -0.993540 0.152784 6.172405 0.161244 0.051119 5 C 0.386490 -0.059358 -0.729748 0.161244 6.035049 0.113611 6 C -0.879863 0.236705 0.045024 0.051119 0.113611 5.884016 7 C 0.577567 -0.508118 -0.877597 0.129964 0.136102 0.110559 8 H -0.022786 -0.059984 0.024237 0.005282 0.019467 -0.036069 9 H 0.004270 0.006378 -0.005784 0.011403 -0.046706 0.401125 10 H 0.000838 -0.007949 0.014319 -0.042032 0.410791 -0.060793 11 H -0.004623 0.029829 -0.098779 0.412518 -0.049260 0.025879 12 C -0.241701 -0.366526 0.254367 0.107795 -0.260006 0.122813 13 O 0.028374 -0.102663 -0.173651 0.056813 0.056818 -0.006403 14 C -0.208835 -0.148279 -0.100637 0.190978 0.029973 0.009408 15 H 0.012852 0.022237 0.017985 -0.022203 -0.000137 -0.000494 16 H -0.036496 0.039061 -0.030306 0.019103 -0.000275 0.002271 17 H -0.000862 -0.015342 -0.018949 0.007466 0.000019 0.000193 18 C -1.495080 1.143463 -0.268694 0.071848 -0.050003 0.151575 19 C 0.031479 -0.094485 0.109054 0.004039 0.021522 -0.032889 20 H -0.025842 0.004202 0.000837 0.003739 0.002251 -0.000839 21 H 0.007086 -0.001483 -0.023826 -0.001472 -0.000831 0.002859 22 H 0.018362 -0.002694 0.016741 0.000792 0.000196 -0.002138 23 C 0.487660 -0.221466 -0.075647 -0.019880 0.002655 -0.008076 24 H -0.015996 0.001270 0.014160 -0.000422 0.000045 0.000229 25 H 0.019406 0.000171 0.004099 0.000349 -0.000052 0.000104 26 H -0.007215 -0.013717 -0.011761 -0.000477 -0.000009 -0.000265 27 H 0.035851 -0.010948 -0.065576 -0.009259 -0.002789 0.001231 28 H 0.478989 -0.113527 0.054438 -0.002334 -0.000787 0.003516 29 H 0.498971 -0.030351 -0.123732 -0.011595 0.002441 0.001247 7 8 9 10 11 12 1 C 0.577567 -0.022786 0.004270 0.000838 -0.004623 -0.241701 2 C -0.508118 -0.059984 0.006378 -0.007949 0.029829 -0.366526 3 C -0.877597 0.024237 -0.005784 0.014319 -0.098779 0.254367 4 C 0.129964 0.005282 0.011403 -0.042032 0.412518 0.107795 5 C 0.136102 0.019467 -0.046706 0.410791 -0.049260 -0.260006 6 C 0.110559 -0.036069 0.401125 -0.060793 0.025879 0.122813 7 C 6.189914 0.398185 -0.033729 0.020055 0.007350 -0.096982 8 H 0.398185 0.589735 -0.006170 -0.000430 0.000087 -0.000424 9 H -0.033729 -0.006170 0.588137 -0.005482 -0.000385 -0.000717 10 H 0.020055 -0.000430 -0.005482 0.586585 -0.005707 0.002020 11 H 0.007350 0.000087 -0.000385 -0.005707 0.551035 0.015025 12 C -0.096982 -0.000424 -0.000717 0.002020 0.015025 5.769458 13 O 0.015420 0.000045 0.000001 0.000098 0.005704 0.453771 14 C 0.007312 0.000543 -0.000078 0.000215 0.000860 0.181239 15 H 0.001963 -0.000007 0.000000 -0.000001 0.000014 -0.094941 16 H 0.005204 -0.000008 -0.000002 0.000002 -0.000007 -0.031078 17 H -0.000253 -0.000000 0.000000 -0.000001 -0.000130 -0.020753 18 C 0.044758 0.001899 -0.000303 -0.000161 0.000109 -0.072161 19 C -0.030409 -0.000061 -0.000019 -0.000029 0.000203 -0.038084 20 H 0.007069 -0.000363 0.000008 -0.000002 -0.000007 0.000646 21 H 0.003233 0.000022 0.000000 0.000000 -0.000000 0.000825 22 H -0.008258 0.000017 0.000000 -0.000000 0.000000 0.002045 23 C 0.016635 -0.000638 -0.000038 0.000004 -0.000209 0.023887 24 H -0.004823 0.000003 0.000000 -0.000000 -0.000000 -0.001433 25 H -0.000234 0.000009 0.000000 -0.000000 0.000000 0.002878 26 H 0.004799 0.000016 -0.000000 0.000000 -0.000000 -0.000992 27 H 0.010347 0.000035 -0.000002 0.000001 -0.000002 0.035778 28 H -0.030378 0.005871 -0.000100 -0.000003 0.000029 0.000341 29 H 0.052225 0.000399 0.000023 -0.000004 -0.000023 -0.020793 13 14 15 16 17 18 1 C 0.028374 -0.208835 0.012852 -0.036496 -0.000862 -1.495080 2 C -0.102663 -0.148279 0.022237 0.039061 -0.015342 1.143463 3 C -0.173651 -0.100637 0.017985 -0.030306 -0.018949 -0.268694 4 C 0.056813 0.190978 -0.022203 0.019103 0.007466 0.071848 5 C 0.056818 0.029973 -0.000137 -0.000275 0.000019 -0.050003 6 C -0.006403 0.009408 -0.000494 0.002271 0.000193 0.151575 7 C 0.015420 0.007312 0.001963 0.005204 -0.000253 0.044758 8 H 0.000045 0.000543 -0.000007 -0.000008 -0.000000 0.001899 9 H 0.000001 -0.000078 0.000000 -0.000002 0.000000 -0.000303 10 H 0.000098 0.000215 -0.000001 0.000002 -0.000001 -0.000161 11 H 0.005704 0.000860 0.000014 -0.000007 -0.000130 0.000109 12 C 0.453771 0.181239 -0.094941 -0.031078 -0.020753 -0.072161 13 O 8.140153 -0.045910 0.000491 0.004633 0.004162 -0.020753 14 C -0.045910 5.379145 0.406716 0.403296 0.425416 0.091144 15 H 0.000491 0.406716 0.534067 -0.028430 -0.019280 0.025149 16 H 0.004633 0.403296 -0.028430 0.536232 -0.024623 -0.002456 17 H 0.004162 0.425416 -0.019280 -0.024623 0.510535 -0.001193 18 C -0.020753 0.091144 0.025149 -0.002456 -0.001193 5.777227 19 C 0.002331 -0.006922 0.005099 -0.001128 -0.000033 0.191330 20 H 0.000099 -0.000824 -0.000001 -0.000005 -0.000000 -0.030840 21 H -0.000007 -0.000277 0.000003 0.000002 0.000000 -0.037432 22 H 0.000006 0.000504 -0.000005 -0.000002 -0.000001 -0.037747 23 C -0.001332 -0.041456 -0.012515 0.001954 -0.000007 -0.147902 24 H 0.000058 -0.001238 0.001534 0.000034 0.000010 -0.048428 25 H -0.000003 0.000493 -0.000005 -0.000004 -0.000001 -0.044660 26 H -0.000002 0.000099 -0.000053 0.000010 -0.000000 0.007089 27 H -0.000570 -0.015328 -0.000350 0.000325 -0.000084 0.404211 28 H -0.000022 0.005134 0.000167 0.000156 -0.000034 -0.050259 29 H -0.000641 -0.002885 -0.004005 0.000812 0.000710 -0.044535 19 20 21 22 23 24 1 C 0.031479 -0.025842 0.007086 0.018362 0.487660 -0.015996 2 C -0.094485 0.004202 -0.001483 -0.002694 -0.221466 0.001270 3 C 0.109054 0.000837 -0.023826 0.016741 -0.075647 0.014160 4 C 0.004039 0.003739 -0.001472 0.000792 -0.019880 -0.000422 5 C 0.021522 0.002251 -0.000831 0.000196 0.002655 0.000045 6 C -0.032889 -0.000839 0.002859 -0.002138 -0.008076 0.000229 7 C -0.030409 0.007069 0.003233 -0.008258 0.016635 -0.004823 8 H -0.000061 -0.000363 0.000022 0.000017 -0.000638 0.000003 9 H -0.000019 0.000008 0.000000 0.000000 -0.000038 0.000000 10 H -0.000029 -0.000002 0.000000 -0.000000 0.000004 -0.000000 11 H 0.000203 -0.000007 -0.000000 0.000000 -0.000209 -0.000000 12 C -0.038084 0.000646 0.000825 0.002045 0.023887 -0.001433 13 O 0.002331 0.000099 -0.000007 0.000006 -0.001332 0.000058 14 C -0.006922 -0.000824 -0.000277 0.000504 -0.041456 -0.001238 15 H 0.005099 -0.000001 0.000003 -0.000005 -0.012515 0.001534 16 H -0.001128 -0.000005 0.000002 -0.000002 0.001954 0.000034 17 H -0.000033 -0.000000 0.000000 -0.000001 -0.000007 0.000010 18 C 0.191330 -0.030840 -0.037432 -0.037747 -0.147902 -0.048428 19 C 5.423251 0.423667 0.413948 0.399522 -0.224576 0.012005 20 H 0.423667 0.539906 -0.033044 -0.024610 0.003490 -0.000405 21 H 0.413948 -0.033044 0.564799 -0.032380 0.007526 -0.000318 22 H 0.399522 -0.024610 -0.032380 0.569729 -0.013653 0.000148 23 C -0.224576 0.003490 0.007526 -0.013653 5.605590 0.417653 24 H 0.012005 -0.000405 -0.000318 0.000148 0.417653 0.577062 25 H -0.017381 0.000115 -0.000543 0.003265 0.411685 -0.026338 26 H -0.000232 -0.000124 0.003469 -0.000456 0.392969 -0.033663 27 H -0.035889 -0.005181 0.008335 -0.006433 -0.039708 -0.007770 28 H -0.006761 0.000195 0.001942 -0.000118 -0.009099 -0.000393 29 H 0.005563 -0.000146 -0.000162 -0.000290 0.010712 0.004241 25 26 27 28 29 1 C 0.019406 -0.007215 0.035851 0.478989 0.498971 2 C 0.000171 -0.013717 -0.010948 -0.113527 -0.030351 3 C 0.004099 -0.011761 -0.065576 0.054438 -0.123732 4 C 0.000349 -0.000477 -0.009259 -0.002334 -0.011595 5 C -0.000052 -0.000009 -0.002789 -0.000787 0.002441 6 C 0.000104 -0.000265 0.001231 0.003516 0.001247 7 C -0.000234 0.004799 0.010347 -0.030378 0.052225 8 H 0.000009 0.000016 0.000035 0.005871 0.000399 9 H 0.000000 -0.000000 -0.000002 -0.000100 0.000023 10 H -0.000000 0.000000 0.000001 -0.000003 -0.000004 11 H 0.000000 -0.000000 -0.000002 0.000029 -0.000023 12 C 0.002878 -0.000992 0.035778 0.000341 -0.020793 13 O -0.000003 -0.000002 -0.000570 -0.000022 -0.000641 14 C 0.000493 0.000099 -0.015328 0.005134 -0.002885 15 H -0.000005 -0.000053 -0.000350 0.000167 -0.004005 16 H -0.000004 0.000010 0.000325 0.000156 0.000812 17 H -0.000001 -0.000000 -0.000084 -0.000034 0.000710 18 C -0.044660 0.007089 0.404211 -0.050259 -0.044535 19 C -0.017381 -0.000232 -0.035889 -0.006761 0.005563 20 H 0.000115 -0.000124 -0.005181 0.000195 -0.000146 21 H -0.000543 0.003469 0.008335 0.001942 -0.000162 22 H 0.003265 -0.000456 -0.006433 -0.000118 -0.000290 23 C 0.411685 0.392969 -0.039708 -0.009099 0.010712 24 H -0.026338 -0.033663 -0.007770 -0.000393 0.004241 25 H 0.561517 -0.031327 -0.006271 -0.000265 0.000036 26 H -0.031327 0.560708 0.007974 0.003752 -0.000582 27 H -0.006271 0.007974 0.624356 0.008078 -0.008518 28 H -0.000265 0.003752 0.008078 0.573516 -0.034452 29 H 0.000036 -0.000582 -0.008518 -0.034452 0.590666 Mulliken charges: 1 1 C -0.792223 2 C 0.652576 3 C 0.269952 4 C -0.135882 5 C -0.178716 6 C -0.135652 7 C -0.147881 8 H 0.081090 9 H 0.088167 10 H 0.087665 11 H 0.110490 12 C 0.273703 13 O -0.417020 14 C -0.559807 15 H 0.154150 16 H 0.141726 17 H 0.153035 18 C 0.442805 19 C -0.554115 20 H 0.136012 21 H 0.117726 22 H 0.117458 23 C -0.566219 24 H 0.112778 25 H 0.122956 26 H 0.119991 27 H 0.078159 28 H 0.112410 29 H 0.114666 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.565147 2 C 0.652576 3 C 0.269952 4 C -0.025392 5 C -0.091051 6 C -0.047485 7 C -0.066791 12 C 0.273703 13 O -0.417020 14 C -0.110896 18 C 0.520964 19 C -0.182920 23 C -0.210494 APT charges: 1 1 C 0.063005 2 C 0.102022 3 C -0.249785 4 C -0.009221 5 C -0.071169 6 C 0.029955 7 C -0.114273 8 H 0.025415 9 H 0.029566 10 H 0.029941 11 H 0.058838 12 C 0.914692 13 O -0.721409 14 C -0.110565 15 H 0.019321 16 H 0.011946 17 H 0.015671 18 C 0.124287 19 C 0.035897 20 H -0.009949 21 H -0.019387 22 H -0.023361 23 C 0.060882 24 H -0.023653 25 H -0.032898 26 H -0.020287 27 H -0.054071 28 H -0.028413 29 H -0.032998 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.001594 2 C 0.102022 3 C -0.249785 4 C 0.049617 5 C -0.041227 6 C 0.059522 7 C -0.088858 12 C 0.914692 13 O -0.721409 14 C -0.063626 18 C 0.070216 19 C -0.016801 23 C -0.015956 Electronic spatial extent (au): = 2599.3603 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9780 Y= -1.8988 Z= -2.0817 Tot= 2.9825 Quadrupole moment (field-independent basis, Debye-Ang): XX= -75.8554 YY= -82.0253 ZZ= -84.1851 XY= 4.0123 XZ= 0.2567 YZ= -4.9245 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.8332 YY= -1.3367 ZZ= -3.4965 XY= 4.0123 XZ= 0.2567 YZ= -4.9245 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.4640 YYY= -13.9041 ZZZ= 1.3105 XYY= 2.1878 XXY= -3.1078 XXZ= 9.2463 XZZ= 7.8484 YZZ= 0.2786 YYZ= -21.4675 XYZ= 4.9696 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1927.3304 YYYY= -1256.4185 ZZZZ= -384.6879 XXXY= 14.9949 XXXZ= -21.0319 YYYX= 34.6137 YYYZ= -24.7323 ZZZX= 1.8069 ZZZY= -2.6593 XXYY= -523.1857 XXZZ= -403.4886 YYZZ= -292.4552 XXYZ= 2.7543 YYXZ= 9.4249 ZZXY= -2.1259 N-N= 7.855782623962D+02 E-N=-2.830931726983D+03 KE= 5.398974617690D+02 Exact polarizability: 166.340 9.807 157.911 -10.717 6.032 110.966 Approx polarizability: 233.248 10.381 246.477 -24.059 23.585 179.366 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 --- -2.9921 -0.0016 -0.0009 0.0007 3.3191 4.1648 Low frequencies --- 49.2721 58.8767 65.1331 Diagonal vibrational polarizability: 31.0544736 21.2764762 15.4226824 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 49.2718 58.8765 65.1318 Red. masses -- 4.2685 2.9632 3.1130 Frc consts -- 0.0061 0.0061 0.0078 IR Inten -- 2.8305 1.3128 0.4663 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.01 -0.01 -0.02 0.03 -0.03 -0.10 0.02 2 6 -0.01 -0.04 -0.03 -0.01 -0.02 0.00 -0.03 -0.06 0.04 3 6 0.01 -0.04 0.01 0.00 -0.00 -0.01 -0.01 -0.03 0.00 4 6 0.01 -0.02 0.00 -0.00 0.03 -0.01 -0.04 0.03 -0.07 5 6 -0.02 0.00 -0.05 -0.02 0.03 -0.00 -0.08 0.05 -0.08 6 6 -0.05 0.00 -0.09 -0.04 0.02 0.01 -0.09 0.01 -0.02 7 6 -0.04 -0.02 -0.07 -0.03 -0.01 0.01 -0.07 -0.04 0.04 8 1 -0.06 -0.02 -0.10 -0.04 -0.02 0.03 -0.08 -0.07 0.08 9 1 -0.08 0.02 -0.13 -0.05 0.02 0.02 -0.12 0.03 -0.02 10 1 -0.03 0.02 -0.06 -0.02 0.05 -0.01 -0.10 0.10 -0.14 11 1 0.03 -0.02 0.04 0.01 0.04 -0.02 -0.03 0.05 -0.10 12 6 0.07 -0.07 0.04 0.04 -0.02 -0.03 0.04 -0.04 0.03 13 8 0.25 -0.13 0.14 0.17 -0.03 0.02 -0.04 -0.02 -0.01 14 6 -0.10 -0.03 -0.07 -0.08 -0.01 -0.12 0.19 -0.09 0.13 15 1 -0.07 0.05 -0.19 -0.06 0.10 -0.17 0.16 -0.25 0.17 16 1 -0.18 -0.05 -0.04 -0.09 -0.09 -0.09 0.18 0.00 0.09 17 1 -0.17 -0.04 -0.06 -0.17 -0.03 -0.18 0.33 -0.06 0.19 18 6 -0.03 0.11 -0.02 -0.05 -0.03 0.06 0.01 0.04 -0.03 19 6 -0.08 0.25 0.15 0.08 -0.15 -0.08 0.15 0.07 0.02 20 1 -0.09 0.34 0.16 0.08 -0.34 -0.14 0.17 -0.02 0.04 21 1 -0.11 0.16 0.29 0.24 -0.05 -0.17 0.25 0.09 0.06 22 1 -0.09 0.35 0.14 0.02 -0.16 -0.03 0.15 0.18 0.01 23 6 -0.01 -0.00 -0.03 -0.06 0.21 0.12 -0.04 0.16 -0.10 24 1 0.02 -0.11 -0.16 -0.16 0.31 0.25 -0.14 0.15 -0.12 25 1 -0.03 0.11 -0.04 -0.10 0.18 0.16 -0.01 0.23 -0.13 26 1 -0.02 -0.10 0.12 0.06 0.33 0.01 0.01 0.18 -0.10 27 1 -0.01 0.19 -0.15 -0.18 -0.13 0.15 -0.05 0.03 -0.04 28 1 0.02 -0.08 0.07 0.01 -0.00 0.02 -0.04 -0.15 0.12 29 1 -0.03 -0.09 -0.09 -0.00 -0.00 0.05 -0.05 -0.18 -0.08 4 5 6 A A A Frequencies -- 95.6532 129.1114 173.6473 Red. masses -- 3.5843 3.9897 1.0527 Frc consts -- 0.0193 0.0392 0.0187 IR Inten -- 1.6697 1.2230 0.0910 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.09 -0.03 0.04 -0.09 -0.01 0.02 0.00 2 6 -0.01 -0.01 -0.11 -0.02 0.01 -0.07 -0.01 0.00 -0.00 3 6 0.04 -0.02 0.01 -0.04 0.03 -0.16 -0.01 -0.00 -0.00 4 6 0.09 -0.05 0.16 -0.04 0.03 -0.17 -0.01 -0.00 -0.00 5 6 0.08 -0.04 0.17 0.02 -0.02 0.02 -0.01 -0.01 0.00 6 6 -0.00 -0.00 -0.02 0.09 -0.07 0.22 -0.00 -0.00 0.00 7 6 -0.04 0.01 -0.16 0.06 -0.05 0.14 -0.00 -0.00 -0.00 8 1 -0.09 0.03 -0.27 0.10 -0.07 0.26 0.00 0.00 -0.00 9 1 -0.02 0.01 -0.04 0.15 -0.12 0.42 0.00 -0.01 0.01 10 1 0.12 -0.06 0.31 0.03 -0.02 0.04 -0.00 -0.01 0.00 11 1 0.15 -0.07 0.28 -0.08 0.05 -0.26 -0.01 -0.00 -0.00 12 6 0.05 -0.02 -0.02 0.03 -0.01 -0.03 0.01 -0.01 0.00 13 8 -0.03 0.04 -0.08 0.08 -0.13 0.07 0.01 -0.00 -0.00 14 6 0.15 -0.08 0.03 0.11 0.09 0.09 0.04 -0.01 0.02 15 1 0.13 -0.18 0.07 0.09 -0.01 0.11 0.02 0.48 0.38 16 1 0.16 -0.04 0.02 0.11 0.26 0.02 0.48 -0.34 0.08 17 1 0.25 -0.06 0.04 0.18 0.11 0.24 -0.37 -0.09 -0.33 18 6 -0.10 0.03 -0.02 -0.08 0.03 -0.05 -0.00 0.01 -0.00 19 6 -0.14 0.05 -0.01 -0.15 0.02 -0.07 -0.00 0.01 -0.00 20 1 -0.17 0.00 -0.11 -0.16 0.04 -0.10 -0.00 0.02 0.02 21 1 -0.04 0.05 0.03 -0.16 0.01 -0.06 -0.03 0.00 -0.01 22 1 -0.23 0.09 0.05 -0.17 -0.01 -0.04 0.01 -0.01 -0.02 23 6 -0.07 0.11 0.11 -0.05 0.03 0.04 -0.01 0.00 -0.02 24 1 -0.06 0.11 0.11 -0.02 0.03 0.04 -0.02 0.00 -0.02 25 1 -0.16 0.16 0.17 -0.10 0.03 0.08 0.00 -0.00 -0.03 26 1 0.03 0.13 0.15 -0.01 0.03 0.06 -0.02 0.00 -0.03 27 1 -0.19 0.02 -0.06 -0.10 0.02 -0.05 0.00 0.01 0.00 28 1 0.02 -0.06 -0.03 -0.00 0.06 -0.10 -0.00 0.03 -0.01 29 1 0.03 -0.06 -0.12 -0.03 0.07 -0.06 -0.01 0.03 0.02 7 8 9 A A A Frequencies -- 217.0783 224.0050 249.0059 Red. masses -- 2.3071 1.0640 1.6830 Frc consts -- 0.0641 0.0315 0.0615 IR Inten -- 1.7843 0.0322 1.1966 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.12 -0.04 0.00 -0.01 -0.01 -0.00 -0.01 0.05 2 6 0.02 -0.04 -0.06 0.01 -0.01 0.01 -0.02 -0.00 -0.05 3 6 0.06 -0.00 -0.07 0.01 -0.01 0.01 -0.02 0.01 -0.08 4 6 0.06 0.04 -0.02 0.01 0.00 0.00 0.01 0.00 -0.01 5 6 0.02 0.06 0.06 -0.00 0.01 -0.01 0.02 -0.02 0.08 6 6 -0.04 0.03 0.03 -0.01 0.01 -0.00 -0.01 -0.00 -0.00 7 6 -0.05 -0.01 -0.03 -0.00 -0.01 0.01 -0.03 0.01 -0.08 8 1 -0.10 -0.04 -0.04 -0.01 -0.01 0.01 -0.05 0.01 -0.12 9 1 -0.07 0.04 0.07 -0.02 0.01 -0.01 -0.01 -0.00 0.02 10 1 0.03 0.10 0.13 -0.01 0.02 -0.02 0.06 -0.03 0.18 11 1 0.11 0.06 -0.01 0.01 0.01 0.00 0.02 -0.00 0.01 12 6 -0.01 0.02 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.05 13 8 -0.09 -0.07 0.01 -0.01 0.00 -0.00 0.00 -0.05 -0.01 14 6 -0.08 0.16 0.03 -0.01 0.00 0.00 0.02 0.08 0.00 15 1 -0.06 0.31 0.07 -0.00 0.01 -0.00 0.01 0.05 0.01 16 1 0.03 0.16 0.01 -0.01 -0.00 0.00 0.03 0.16 -0.03 17 1 -0.23 0.13 0.05 -0.02 0.00 -0.00 0.02 0.08 0.09 18 6 0.01 -0.06 -0.02 0.00 -0.00 -0.01 -0.01 -0.02 0.07 19 6 0.07 -0.00 0.05 -0.00 -0.02 -0.03 0.07 -0.01 0.09 20 1 0.02 -0.22 -0.16 0.06 0.17 0.21 0.17 0.23 0.46 21 1 0.42 0.03 0.21 -0.31 -0.06 -0.15 -0.34 -0.09 -0.02 22 1 -0.16 0.24 0.19 0.24 -0.19 -0.19 0.42 -0.17 -0.16 23 6 0.03 -0.02 0.03 0.01 0.02 0.03 -0.04 0.01 -0.03 24 1 -0.00 -0.13 -0.12 -0.06 -0.23 -0.32 -0.08 0.13 0.13 25 1 -0.05 0.18 0.05 -0.10 0.49 0.04 0.06 -0.18 -0.07 26 1 0.14 -0.09 0.21 0.21 -0.15 0.43 -0.14 0.10 -0.24 27 1 -0.04 -0.05 -0.08 -0.02 -0.01 -0.01 0.01 -0.02 0.08 28 1 0.01 -0.15 -0.00 0.00 0.00 -0.02 0.03 -0.01 0.06 29 1 0.07 -0.14 -0.06 -0.02 0.00 -0.00 0.04 -0.01 0.07 10 11 12 A A A Frequencies -- 260.0698 293.3377 337.4024 Red. masses -- 2.1271 3.3300 3.0092 Frc consts -- 0.0848 0.1688 0.2018 IR Inten -- 0.5936 0.0266 2.1341 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 0.05 0.04 0.04 -0.04 -0.03 0.17 0.09 2 6 -0.05 0.08 -0.03 -0.02 0.03 -0.05 -0.01 -0.08 0.08 3 6 -0.11 0.05 -0.06 -0.09 -0.00 -0.06 0.01 -0.07 -0.02 4 6 -0.09 -0.02 -0.02 -0.08 0.04 -0.02 0.03 -0.02 0.10 5 6 -0.00 -0.08 0.06 -0.08 0.03 0.09 -0.03 0.02 0.03 6 6 0.03 -0.03 -0.01 -0.07 0.05 0.06 -0.09 0.02 -0.07 7 6 -0.00 0.06 -0.08 -0.08 0.05 -0.05 -0.04 -0.08 0.06 8 1 0.03 0.10 -0.11 -0.13 0.03 -0.07 -0.06 -0.10 0.07 9 1 0.09 -0.06 0.02 -0.04 0.04 0.11 -0.18 0.07 -0.19 10 1 0.03 -0.16 0.15 -0.05 0.01 0.18 -0.04 0.06 0.01 11 1 -0.13 -0.06 -0.00 -0.04 0.07 -0.03 0.09 -0.01 0.16 12 6 -0.03 0.02 -0.03 -0.06 -0.06 -0.01 0.05 -0.08 -0.11 13 8 0.08 0.02 0.01 -0.03 -0.10 0.02 0.00 -0.12 -0.10 14 6 0.05 -0.03 -0.01 -0.01 -0.13 -0.01 0.06 0.11 -0.01 15 1 0.03 -0.13 0.03 -0.02 -0.16 0.04 0.06 0.12 -0.01 16 1 0.05 0.01 -0.02 0.00 -0.17 0.01 0.10 0.31 -0.10 17 1 0.15 -0.01 0.01 0.04 -0.12 -0.07 0.01 0.09 0.21 18 6 -0.00 -0.01 0.06 0.11 0.06 -0.05 0.03 0.10 0.06 19 6 0.10 -0.03 0.05 0.08 0.06 -0.07 -0.01 0.02 -0.06 20 1 0.08 -0.27 -0.10 0.09 0.11 -0.02 -0.05 -0.10 -0.21 21 1 0.40 0.05 0.10 -0.02 0.05 -0.12 0.11 0.10 -0.14 22 1 -0.06 0.13 0.15 0.14 -0.01 -0.11 -0.13 -0.05 0.04 23 6 -0.02 -0.05 -0.02 0.22 -0.02 0.15 0.03 -0.03 -0.01 24 1 -0.09 -0.28 -0.33 0.46 0.07 0.30 0.08 -0.10 -0.10 25 1 -0.03 0.28 -0.08 0.07 -0.24 0.31 0.08 -0.01 -0.05 26 1 0.03 -0.23 0.28 0.22 0.01 0.10 -0.07 -0.11 0.06 27 1 0.03 -0.02 0.09 0.13 0.07 -0.06 0.11 0.09 0.13 28 1 -0.04 0.09 0.01 0.02 0.01 -0.01 0.12 0.31 -0.09 29 1 0.03 0.10 0.10 0.03 0.00 -0.09 -0.19 0.32 0.22 13 14 15 A A A Frequencies -- 354.4574 395.0801 417.5051 Red. masses -- 3.6134 2.3521 3.1047 Frc consts -- 0.2675 0.2163 0.3189 IR Inten -- 0.9162 0.1689 0.1426 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.09 -0.06 -0.06 0.09 -0.11 0.02 -0.01 -0.06 2 6 -0.06 -0.03 0.05 -0.02 0.01 -0.07 0.01 0.09 -0.03 3 6 -0.06 0.01 0.02 0.03 -0.01 0.03 -0.09 0.05 -0.09 4 6 -0.05 -0.11 0.05 0.04 0.01 0.05 -0.01 -0.03 0.17 5 6 -0.05 -0.13 -0.03 0.01 0.05 -0.07 -0.03 0.01 -0.02 6 6 -0.06 -0.12 -0.06 0.03 0.02 0.02 0.01 0.08 -0.10 7 6 -0.04 -0.06 0.05 0.04 -0.02 0.05 0.08 0.05 0.16 8 1 0.01 -0.03 0.07 0.05 -0.03 0.10 0.14 0.02 0.35 9 1 -0.05 -0.11 -0.14 0.01 0.02 0.04 0.02 0.09 -0.25 10 1 -0.06 -0.12 -0.06 -0.02 0.07 -0.16 -0.04 -0.03 -0.07 11 1 -0.11 -0.17 0.10 0.07 0.01 0.10 0.06 -0.08 0.38 12 6 -0.00 0.10 -0.03 0.02 -0.03 0.02 -0.09 -0.00 -0.09 13 8 0.13 0.16 -0.03 -0.03 -0.02 -0.01 0.01 -0.10 0.01 14 6 0.05 0.19 0.03 -0.00 -0.04 -0.01 0.02 -0.02 -0.02 15 1 0.03 0.19 0.12 0.01 -0.02 -0.05 -0.02 -0.11 0.12 16 1 0.15 0.30 -0.04 -0.04 -0.06 0.01 0.11 0.01 -0.05 17 1 0.02 0.18 0.14 -0.01 -0.05 -0.02 0.11 -0.00 -0.02 18 6 0.00 -0.02 -0.10 -0.13 -0.01 -0.04 0.05 -0.14 -0.05 19 6 0.06 0.04 -0.03 0.14 0.04 0.04 -0.04 -0.04 0.10 20 1 0.10 0.07 0.09 0.26 -0.11 0.30 -0.07 0.12 0.09 21 1 0.01 0.01 0.00 0.21 0.05 0.06 -0.09 -0.17 0.30 22 1 0.15 0.10 -0.11 0.33 0.24 -0.15 -0.07 0.08 0.10 23 6 0.08 -0.02 0.11 -0.10 -0.09 0.09 0.04 0.06 -0.03 24 1 0.26 0.07 0.24 0.08 -0.08 0.12 -0.14 0.12 0.02 25 1 -0.09 -0.17 0.27 -0.18 -0.21 0.17 -0.00 0.17 -0.02 26 1 0.15 0.03 0.08 -0.15 -0.12 0.11 0.22 0.18 -0.09 27 1 -0.04 -0.01 -0.15 -0.16 -0.02 -0.04 0.02 -0.14 -0.07 28 1 -0.12 -0.13 -0.02 -0.02 0.20 -0.28 -0.10 -0.00 -0.15 29 1 -0.10 -0.13 -0.13 -0.07 0.24 0.05 0.10 0.02 -0.00 16 17 18 A A A Frequencies -- 431.9964 517.0531 545.1098 Red. masses -- 1.9751 3.6491 3.2129 Frc consts -- 0.2172 0.5748 0.5625 IR Inten -- 0.1099 7.4973 3.9464 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.10 0.05 -0.10 -0.05 0.01 0.04 -0.04 -0.01 2 6 0.01 0.04 -0.00 0.03 0.02 0.28 0.00 0.09 -0.06 3 6 -0.02 0.05 -0.06 -0.01 0.03 0.10 -0.03 -0.07 0.16 4 6 0.03 -0.00 0.06 -0.08 0.08 -0.08 -0.10 -0.02 0.11 5 6 0.03 0.00 -0.01 0.10 -0.02 0.11 -0.12 0.01 -0.10 6 6 0.03 0.03 -0.06 0.09 0.06 -0.08 0.09 0.04 0.13 7 6 0.05 0.02 0.07 0.06 0.08 -0.03 0.02 0.12 -0.07 8 1 0.10 0.01 0.17 0.05 0.20 -0.31 -0.01 0.13 -0.12 9 1 0.03 0.04 -0.12 0.05 0.11 -0.31 0.23 -0.04 0.26 10 1 0.04 -0.02 0.01 0.12 -0.12 0.12 -0.17 -0.05 -0.32 11 1 0.05 -0.04 0.16 -0.22 0.12 -0.35 -0.09 0.00 0.06 12 6 -0.04 0.03 -0.03 0.03 -0.05 -0.05 0.06 -0.15 -0.04 13 8 -0.01 -0.05 0.03 -0.03 -0.13 -0.03 0.03 -0.05 -0.13 14 6 -0.00 -0.00 -0.01 0.04 0.03 -0.05 -0.00 0.06 0.02 15 1 -0.02 -0.04 0.06 0.05 0.08 -0.07 0.03 0.22 -0.04 16 1 0.05 -0.04 -0.00 0.05 0.07 -0.07 0.05 0.31 -0.09 17 1 0.04 0.01 -0.07 -0.02 0.01 0.01 -0.21 0.01 0.34 18 6 -0.06 0.13 0.04 -0.05 -0.06 -0.12 0.00 0.01 0.02 19 6 0.02 0.03 -0.10 0.00 0.02 -0.02 0.00 -0.01 0.01 20 1 0.06 -0.13 -0.07 0.03 0.03 0.06 -0.00 -0.02 -0.00 21 1 0.06 0.15 -0.32 0.02 -0.03 0.08 -0.01 0.01 -0.03 22 1 0.08 -0.11 -0.12 0.04 0.17 -0.08 0.00 -0.05 0.01 23 6 -0.06 -0.06 0.02 -0.04 -0.01 0.03 -0.00 0.00 -0.01 24 1 0.09 -0.12 -0.04 0.03 0.03 0.10 -0.03 -0.01 -0.02 25 1 -0.01 -0.14 -0.00 -0.18 -0.03 0.15 0.03 0.01 -0.04 26 1 -0.24 -0.17 0.08 0.09 0.03 0.04 -0.03 -0.01 -0.01 27 1 -0.07 0.13 0.03 -0.08 -0.06 -0.14 -0.00 0.01 0.01 28 1 -0.01 -0.31 0.41 -0.26 -0.07 -0.03 -0.04 -0.19 0.20 29 1 0.11 -0.37 -0.24 -0.19 -0.06 -0.03 0.20 -0.20 -0.16 19 20 21 A A A Frequencies -- 583.9740 619.7133 621.5077 Red. masses -- 3.4420 2.9199 4.4747 Frc consts -- 0.6916 0.6607 1.0184 IR Inten -- 7.6136 7.3514 9.0247 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 0.06 0.07 0.00 -0.04 -0.17 -0.03 0.10 2 6 -0.12 0.07 -0.03 0.05 0.04 -0.04 -0.17 -0.06 -0.06 3 6 0.00 0.10 -0.00 -0.04 -0.01 -0.09 -0.12 0.02 -0.09 4 6 0.02 -0.03 0.06 -0.07 -0.03 -0.08 -0.05 0.18 0.07 5 6 0.01 -0.03 -0.09 -0.07 -0.07 0.12 0.19 0.11 -0.05 6 6 -0.01 -0.11 0.03 -0.05 0.06 -0.11 0.12 0.03 -0.05 7 6 -0.06 0.02 -0.01 0.03 0.05 0.12 0.10 -0.18 -0.07 8 1 0.06 0.07 0.07 0.04 -0.01 0.28 0.22 -0.18 0.13 9 1 0.04 -0.15 0.15 0.02 0.04 -0.23 -0.04 0.08 0.18 10 1 0.01 0.01 -0.10 0.00 -0.14 0.33 0.24 -0.07 0.05 11 1 -0.03 -0.12 0.19 -0.00 -0.03 -0.01 -0.01 0.10 0.29 12 6 0.20 0.06 0.08 0.19 -0.11 0.13 0.05 -0.11 0.04 13 8 -0.14 -0.09 0.06 -0.02 0.07 -0.06 0.03 0.07 -0.08 14 6 0.14 0.06 -0.15 -0.00 -0.02 0.05 -0.09 -0.05 0.12 15 1 0.23 0.21 -0.53 0.12 0.31 -0.40 -0.04 0.10 -0.02 16 1 -0.20 -0.18 0.01 -0.31 -0.01 0.11 -0.14 0.05 0.09 17 1 -0.00 0.03 -0.36 -0.36 -0.09 0.17 -0.27 -0.09 0.29 18 6 0.03 -0.01 0.00 -0.01 0.00 0.00 0.03 -0.01 -0.01 19 6 -0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 20 1 -0.02 0.03 -0.04 0.01 -0.02 0.02 -0.03 0.05 -0.05 21 1 -0.02 -0.02 0.02 0.01 0.00 -0.00 -0.03 -0.02 0.02 22 1 -0.03 -0.03 0.04 0.02 0.01 -0.01 -0.04 -0.03 0.03 23 6 0.07 0.02 -0.01 -0.03 -0.01 0.00 0.09 0.02 -0.01 24 1 0.07 0.03 0.02 -0.05 -0.02 -0.01 0.11 0.05 0.04 25 1 0.02 0.03 0.03 0.00 -0.01 -0.02 -0.01 0.03 0.07 26 1 0.13 0.04 -0.00 -0.06 -0.02 -0.00 0.19 0.05 0.01 27 1 0.09 0.00 0.03 -0.04 0.00 -0.02 0.11 0.00 0.02 28 1 -0.17 -0.04 0.10 0.06 -0.02 -0.01 -0.18 -0.06 0.13 29 1 -0.06 -0.06 -0.00 0.11 -0.01 -0.05 -0.19 -0.09 0.02 22 23 24 A A A Frequencies -- 708.3430 751.2461 776.4993 Red. masses -- 4.5144 2.2642 1.6491 Frc consts -- 1.3345 0.7529 0.5858 IR Inten -- 1.5942 19.9958 30.4282 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.03 0.08 0.04 -0.03 0.08 -0.02 0.01 -0.00 2 6 -0.04 0.14 0.05 0.09 -0.05 0.15 -0.03 0.02 -0.06 3 6 0.12 0.09 -0.05 -0.03 -0.01 -0.13 0.05 -0.04 0.16 4 6 0.23 -0.11 -0.09 0.00 -0.04 0.02 -0.03 0.02 -0.07 5 6 0.08 -0.03 -0.06 -0.10 0.02 -0.10 0.00 -0.00 -0.01 6 6 -0.08 -0.12 0.00 0.03 0.05 0.03 -0.03 0.03 -0.11 7 6 -0.13 0.21 0.07 -0.00 0.04 -0.10 -0.00 0.00 -0.00 8 1 0.03 0.29 0.13 -0.01 -0.02 0.05 0.15 -0.12 0.51 9 1 0.07 -0.19 0.07 0.22 -0.09 0.46 0.14 -0.12 0.46 10 1 0.09 0.25 0.11 0.05 -0.13 0.36 0.18 -0.14 0.54 11 1 0.23 -0.16 -0.01 0.23 -0.12 0.48 0.02 -0.02 0.08 12 6 0.00 -0.09 -0.05 0.01 0.01 0.02 -0.03 0.00 -0.02 13 8 0.05 -0.02 -0.10 -0.00 0.02 0.01 -0.00 -0.02 0.01 14 6 -0.13 -0.10 0.13 0.01 0.00 0.00 0.01 0.02 -0.04 15 1 -0.14 -0.06 0.23 0.02 0.02 -0.06 -0.03 -0.05 0.10 16 1 -0.01 0.06 0.05 -0.05 -0.04 0.03 0.13 0.06 -0.08 17 1 -0.19 -0.12 0.33 -0.00 -0.00 -0.04 0.09 0.04 -0.02 18 6 -0.00 -0.02 -0.03 -0.00 -0.05 -0.05 -0.00 0.01 0.00 19 6 0.00 0.00 -0.01 0.00 0.05 -0.06 -0.00 -0.01 0.01 20 1 -0.00 0.03 -0.01 0.00 0.10 -0.05 0.00 -0.01 0.01 21 1 -0.00 -0.02 0.04 -0.00 0.01 0.01 0.00 -0.01 0.01 22 1 -0.01 0.04 -0.01 -0.00 0.12 -0.07 0.00 -0.01 0.01 23 6 0.02 0.00 -0.01 -0.06 -0.02 0.01 0.01 0.00 -0.00 24 1 0.05 0.03 0.04 -0.06 0.01 0.05 0.02 0.00 -0.01 25 1 -0.07 0.01 0.07 -0.14 -0.01 0.07 0.01 0.00 -0.00 26 1 0.13 0.03 0.01 0.03 0.02 0.01 0.01 0.00 -0.00 27 1 0.08 -0.02 0.02 -0.02 -0.04 -0.07 0.01 0.00 0.02 28 1 -0.26 -0.02 0.11 0.05 0.07 -0.10 -0.02 -0.00 0.01 29 1 -0.11 -0.03 0.02 -0.10 0.10 0.21 0.01 -0.02 -0.03 25 26 27 A A A Frequencies -- 824.3285 845.0770 886.0271 Red. masses -- 2.4277 4.1394 1.3947 Frc consts -- 0.9720 1.7417 0.6451 IR Inten -- 2.6029 0.2030 0.7356 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.19 0.25 -0.01 -0.09 -0.01 -0.12 -0.02 2 6 -0.03 0.02 -0.13 -0.01 0.05 0.09 0.00 -0.01 0.02 3 6 0.02 -0.02 0.04 -0.06 0.14 0.05 -0.01 0.03 -0.02 4 6 0.01 -0.01 0.01 -0.08 0.16 0.07 0.01 -0.01 0.06 5 6 0.01 -0.02 0.07 0.16 0.02 -0.08 0.02 -0.02 0.03 6 6 -0.00 0.01 -0.01 -0.11 -0.23 -0.03 0.01 0.02 -0.03 7 6 0.01 -0.00 0.00 -0.10 -0.03 0.02 -0.03 0.06 -0.06 8 1 0.07 -0.07 0.23 0.02 0.07 -0.06 0.12 -0.05 0.41 9 1 -0.03 0.04 -0.12 -0.23 -0.20 0.17 0.11 -0.05 0.17 10 1 -0.11 0.07 -0.29 0.22 0.04 0.15 -0.07 0.03 -0.27 11 1 -0.10 0.07 -0.30 -0.27 -0.00 0.17 -0.15 0.06 -0.31 12 6 -0.01 -0.00 0.00 0.02 -0.02 -0.03 0.00 0.00 -0.01 13 8 -0.00 0.00 0.01 0.00 -0.04 -0.04 0.00 -0.00 -0.00 14 6 0.00 0.01 -0.01 -0.02 -0.04 0.03 0.00 -0.01 0.01 15 1 -0.00 -0.01 0.01 -0.01 0.04 -0.00 0.01 0.02 -0.03 16 1 0.03 0.02 -0.02 -0.04 0.03 0.01 -0.04 -0.01 0.02 17 1 0.03 0.01 0.00 -0.10 -0.05 0.13 -0.03 -0.02 0.02 18 6 0.04 -0.12 -0.03 0.06 -0.04 0.02 -0.01 0.02 0.03 19 6 0.03 0.13 -0.14 0.02 0.06 -0.05 0.00 0.02 0.03 20 1 -0.02 0.30 -0.19 -0.01 0.14 -0.10 -0.02 -0.06 -0.06 21 1 -0.03 0.03 0.01 -0.02 0.03 -0.02 -0.03 0.12 -0.18 22 1 -0.04 0.20 -0.10 -0.01 0.05 -0.03 -0.00 -0.21 0.07 23 6 -0.09 -0.05 0.01 -0.10 -0.02 0.06 0.04 0.03 0.00 24 1 -0.21 0.05 0.15 -0.28 -0.05 -0.00 0.09 -0.03 -0.07 25 1 -0.28 0.05 0.15 0.08 0.02 -0.09 0.15 -0.05 -0.08 26 1 0.20 0.08 -0.01 -0.21 -0.02 -0.02 -0.14 -0.05 0.01 27 1 0.16 -0.09 -0.00 -0.08 -0.05 -0.05 -0.20 0.06 -0.15 28 1 0.06 0.06 0.04 0.22 0.03 -0.17 0.02 0.11 -0.39 29 1 0.16 0.07 0.33 0.33 0.07 0.02 -0.14 0.17 0.28 28 29 30 A A A Frequencies -- 900.8210 933.9098 950.7239 Red. masses -- 1.5559 1.2515 1.9596 Frc consts -- 0.7439 0.6431 1.0436 IR Inten -- 0.4826 0.8696 0.4564 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.11 -0.00 -0.03 -0.01 -0.02 0.09 -0.03 0.13 2 6 0.04 -0.01 0.07 -0.01 -0.00 -0.01 0.01 0.01 -0.04 3 6 -0.01 0.01 -0.05 0.00 -0.00 0.00 -0.00 0.01 0.02 4 6 0.02 -0.01 0.07 0.00 -0.01 -0.01 -0.03 0.04 -0.01 5 6 0.00 -0.00 0.04 -0.01 -0.00 0.00 0.02 -0.00 -0.01 6 6 -0.03 -0.01 -0.03 0.01 0.01 0.00 -0.01 -0.04 0.02 7 6 -0.02 -0.02 -0.09 0.00 0.00 0.00 -0.01 0.02 0.01 8 1 0.12 -0.15 0.42 -0.00 0.00 -0.00 0.01 0.03 -0.00 9 1 0.02 -0.06 0.27 0.02 0.01 -0.02 -0.08 0.01 -0.16 10 1 -0.10 0.10 -0.26 -0.01 -0.01 -0.00 0.02 0.00 0.01 11 1 -0.13 0.08 -0.34 0.02 -0.01 0.01 0.01 -0.02 0.15 12 6 0.01 0.01 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 13 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 14 6 -0.00 0.00 0.02 -0.00 0.00 0.00 0.01 -0.01 -0.02 15 1 0.01 0.01 -0.03 -0.01 -0.01 0.01 0.00 0.02 0.01 16 1 -0.05 -0.05 0.05 0.00 -0.01 0.00 0.04 0.06 -0.05 17 1 -0.02 -0.00 -0.02 0.00 0.00 -0.01 -0.01 -0.01 0.05 18 6 -0.02 0.02 -0.05 0.06 0.01 0.00 -0.13 0.02 -0.08 19 6 -0.02 -0.07 0.00 0.08 -0.03 -0.04 -0.05 -0.07 0.00 20 1 0.03 -0.02 0.15 -0.07 0.46 -0.24 0.03 -0.11 0.18 21 1 0.04 -0.16 0.22 -0.17 -0.28 0.30 0.03 -0.12 0.15 22 1 0.02 0.21 -0.07 -0.17 0.02 0.15 0.03 0.19 -0.10 23 6 -0.02 -0.00 -0.01 -0.06 0.06 0.03 0.07 0.08 -0.10 24 1 0.04 0.01 0.01 0.25 -0.09 -0.13 0.61 0.00 -0.13 25 1 -0.10 0.00 0.05 0.05 -0.16 -0.01 -0.14 -0.17 0.12 26 1 0.04 0.00 0.02 -0.40 -0.17 0.16 -0.03 -0.11 0.14 27 1 0.09 -0.05 0.12 -0.16 -0.20 0.22 -0.27 -0.06 -0.03 28 1 0.02 -0.08 0.32 -0.05 -0.01 -0.02 0.21 0.08 -0.00 29 1 0.04 -0.16 -0.31 -0.07 -0.02 -0.04 0.11 0.09 0.28 31 32 33 A A A Frequencies -- 967.4645 969.0253 975.5612 Red. masses -- 1.5161 1.7450 1.6892 Frc consts -- 0.8361 0.9654 0.9472 IR Inten -- 0.9000 10.8609 15.9224 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.01 -0.00 0.01 -0.03 0.00 0.00 -0.01 2 6 -0.01 -0.00 -0.00 0.01 -0.00 0.03 -0.00 0.00 0.02 3 6 0.01 0.00 0.00 -0.03 -0.03 -0.00 0.04 0.01 0.04 4 6 0.00 -0.01 0.00 0.01 0.01 -0.08 -0.06 0.05 -0.07 5 6 -0.02 -0.00 0.00 0.07 0.00 0.03 -0.04 -0.03 0.05 6 6 0.01 0.01 -0.00 0.01 -0.02 0.06 0.03 -0.03 0.06 7 6 0.01 -0.00 0.00 -0.04 0.04 -0.06 -0.01 0.01 -0.08 8 1 -0.00 0.00 -0.03 0.11 -0.06 0.40 0.15 -0.09 0.39 9 1 0.03 0.00 0.01 -0.14 0.09 -0.27 -0.06 0.05 -0.38 10 1 -0.01 -0.03 0.01 -0.03 0.14 -0.25 -0.11 -0.04 -0.18 11 1 0.00 0.00 -0.02 0.20 -0.10 0.39 0.16 -0.06 0.47 12 6 0.02 0.01 -0.01 -0.09 -0.07 0.06 0.09 0.05 -0.04 13 8 0.00 -0.01 -0.01 -0.01 0.04 0.05 0.01 -0.04 -0.05 14 6 -0.02 0.01 0.02 0.06 -0.03 -0.10 -0.07 0.04 0.08 15 1 -0.02 -0.05 0.02 0.07 0.18 -0.05 -0.11 -0.23 0.14 16 1 -0.03 -0.07 0.06 0.18 0.32 -0.27 -0.08 -0.28 0.21 17 1 0.03 0.02 -0.05 -0.11 -0.06 0.22 0.17 0.09 -0.22 18 6 -0.06 -0.06 0.06 0.01 -0.01 0.01 0.01 0.01 -0.01 19 6 -0.05 0.04 -0.11 -0.00 0.01 -0.01 0.00 -0.00 0.02 20 1 0.06 -0.00 0.19 0.01 0.00 0.03 -0.01 -0.02 -0.02 21 1 0.11 -0.03 0.14 0.02 -0.00 0.02 -0.00 0.02 -0.04 22 1 0.08 0.46 -0.28 0.01 0.06 -0.04 -0.00 -0.06 0.03 23 6 0.11 0.01 0.06 0.00 -0.01 0.03 -0.01 -0.01 0.00 24 1 -0.19 -0.08 -0.11 -0.13 -0.02 -0.00 -0.02 0.01 0.01 25 1 0.51 0.07 -0.28 0.12 0.04 -0.07 -0.03 0.01 0.01 26 1 -0.17 -0.00 -0.11 -0.05 0.01 -0.04 0.01 0.01 -0.00 27 1 -0.21 -0.19 0.19 -0.00 -0.02 0.02 0.03 0.03 -0.03 28 1 -0.04 -0.01 0.01 -0.05 -0.02 0.01 -0.00 0.01 -0.03 29 1 -0.01 -0.01 0.01 -0.05 -0.02 -0.07 -0.01 -0.00 -0.02 34 35 36 A A A Frequencies -- 999.2884 1038.2318 1058.6972 Red. masses -- 1.3299 1.8720 2.8518 Frc consts -- 0.7824 1.1889 1.8833 IR Inten -- 0.5456 4.5610 4.0999 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 0.02 -0.01 -0.01 2 6 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.06 -0.02 3 6 0.00 0.01 -0.00 0.01 0.01 -0.07 -0.07 -0.14 -0.02 4 6 0.02 -0.02 0.06 -0.01 0.03 0.05 -0.03 -0.04 0.00 5 6 -0.03 0.03 -0.10 -0.03 -0.00 -0.00 0.22 -0.02 -0.08 6 6 0.03 -0.01 0.10 0.00 -0.03 -0.01 0.03 0.10 0.02 7 6 -0.01 0.01 -0.05 0.00 0.01 0.01 -0.15 0.14 0.08 8 1 0.08 -0.08 0.30 0.03 0.04 -0.02 -0.37 -0.00 0.10 9 1 -0.18 0.15 -0.53 0.07 -0.06 -0.03 -0.02 0.14 0.02 10 1 0.18 -0.13 0.56 -0.02 -0.05 0.03 0.25 -0.25 -0.14 11 1 -0.16 0.06 -0.37 -0.05 0.09 -0.13 -0.22 -0.18 0.01 12 6 -0.01 0.00 -0.00 0.15 -0.07 0.11 -0.00 -0.06 0.04 13 8 0.00 0.00 0.00 -0.04 0.02 0.01 0.01 0.01 -0.02 14 6 0.01 -0.01 0.00 -0.11 0.02 -0.12 -0.00 0.10 0.02 15 1 0.02 0.03 -0.03 -0.26 -0.29 0.52 -0.03 -0.18 -0.02 16 1 -0.02 0.01 0.00 0.48 0.15 -0.28 -0.04 -0.23 0.16 17 1 -0.03 -0.01 0.02 0.32 0.10 0.07 0.23 0.15 -0.37 18 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.03 0.01 19 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.02 -0.01 20 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.06 21 1 0.00 -0.00 0.00 0.00 0.01 -0.01 0.02 -0.06 0.08 22 1 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.09 -0.04 23 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.01 24 1 -0.02 -0.00 0.00 -0.01 -0.00 -0.00 -0.03 0.02 0.04 25 1 0.01 0.01 -0.00 0.01 -0.00 -0.00 -0.06 0.02 0.03 26 1 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.06 0.02 -0.01 27 1 0.01 0.00 0.00 0.01 0.00 0.00 0.12 0.02 0.09 28 1 -0.01 -0.00 -0.00 -0.00 0.00 -0.01 0.18 0.03 0.02 29 1 -0.01 -0.01 -0.02 -0.02 0.00 -0.01 -0.14 0.01 -0.03 37 38 39 A A A Frequencies -- 1089.2372 1095.0877 1130.1222 Red. masses -- 2.3224 1.6622 2.2450 Frc consts -- 1.6234 1.1744 1.6893 IR Inten -- 2.7650 7.7256 0.5290 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.01 0.02 0.07 0.02 -0.04 0.02 -0.10 2 6 -0.05 0.00 0.02 -0.02 0.07 0.05 0.06 -0.03 0.04 3 6 0.03 0.16 0.04 -0.05 -0.06 -0.01 0.02 0.00 -0.02 4 6 0.00 -0.13 -0.05 0.02 -0.09 -0.03 -0.02 0.04 0.01 5 6 0.04 -0.04 -0.01 0.03 0.04 0.00 0.01 -0.02 -0.01 6 6 0.03 0.17 0.04 -0.02 0.02 0.01 0.00 -0.01 -0.00 7 6 -0.03 -0.09 -0.01 0.02 -0.05 -0.03 -0.04 0.02 -0.00 8 1 -0.29 -0.28 0.03 0.04 -0.06 0.01 -0.12 -0.08 0.09 9 1 -0.21 0.28 0.14 -0.25 0.12 0.11 0.07 -0.04 -0.02 10 1 0.04 -0.19 -0.10 0.03 0.23 0.05 0.01 -0.17 -0.06 11 1 -0.33 -0.43 0.12 -0.01 -0.11 -0.04 -0.01 0.04 0.03 12 6 0.08 0.08 -0.03 -0.00 -0.05 0.04 0.01 0.02 -0.01 13 8 -0.02 -0.03 0.00 0.01 0.01 -0.02 -0.01 0.00 0.01 14 6 -0.04 -0.08 -0.02 -0.00 0.06 -0.00 0.00 -0.02 -0.00 15 1 -0.06 0.05 0.16 -0.02 -0.10 -0.00 0.00 0.04 0.01 16 1 0.10 0.15 -0.13 0.01 -0.11 0.07 -0.00 0.05 -0.03 17 1 -0.11 -0.10 0.31 0.14 0.09 -0.18 -0.06 -0.03 0.09 18 6 0.00 0.01 -0.01 -0.04 -0.09 -0.02 -0.14 -0.08 0.18 19 6 -0.01 -0.01 0.00 0.02 0.05 0.03 0.06 0.09 -0.03 20 1 0.00 -0.02 0.02 -0.03 -0.03 -0.12 -0.04 0.23 -0.23 21 1 0.01 -0.00 0.01 -0.05 0.15 -0.21 -0.11 0.08 -0.11 22 1 0.01 0.01 -0.01 0.00 -0.21 0.08 -0.09 -0.08 0.11 23 6 -0.01 0.00 -0.00 0.02 0.04 0.00 0.06 -0.03 -0.12 24 1 0.00 0.00 -0.00 0.12 -0.04 -0.08 0.25 0.10 0.08 25 1 -0.02 -0.00 0.01 0.09 -0.06 -0.04 -0.22 0.00 0.12 26 1 -0.01 -0.00 0.00 -0.12 -0.05 0.03 0.42 0.04 0.02 27 1 0.02 0.01 -0.01 -0.26 -0.06 -0.19 -0.12 -0.22 0.42 28 1 0.08 0.01 0.00 -0.40 -0.07 0.04 0.04 -0.05 0.09 29 1 0.06 0.01 0.01 0.48 -0.03 0.02 0.25 -0.00 -0.05 40 41 42 A A A Frequencies -- 1155.1544 1189.1753 1189.3312 Red. masses -- 1.6620 1.7530 1.1498 Frc consts -- 1.3067 1.4606 0.9582 IR Inten -- 2.3736 7.8684 1.3692 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.08 -0.06 -0.03 -0.02 -0.04 0.00 0.00 -0.01 2 6 -0.04 0.02 0.02 0.02 0.02 0.00 -0.01 -0.01 0.00 3 6 -0.07 0.03 0.03 0.01 -0.00 -0.00 0.00 0.00 0.00 4 6 0.02 -0.08 -0.03 0.00 0.01 0.00 -0.03 -0.02 0.00 5 6 -0.01 0.05 0.02 -0.00 -0.01 -0.00 0.00 0.06 0.02 6 6 -0.03 0.01 0.01 -0.01 -0.00 0.00 0.06 -0.01 -0.02 7 6 0.09 -0.01 -0.03 0.00 -0.01 -0.00 -0.04 -0.02 0.00 8 1 0.37 0.19 -0.06 0.01 -0.01 0.00 -0.29 -0.21 0.05 9 1 -0.23 0.09 0.10 -0.13 0.05 0.05 0.57 -0.23 -0.24 10 1 -0.03 0.50 0.13 0.01 -0.16 -0.04 -0.02 0.55 0.14 11 1 -0.14 -0.21 0.01 0.07 0.06 -0.01 -0.23 -0.18 0.06 12 6 -0.00 -0.05 0.03 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 13 8 0.01 -0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.00 0.04 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 15 1 -0.02 -0.08 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 16 1 0.02 -0.07 0.04 -0.01 0.00 0.00 -0.00 0.00 -0.00 17 1 0.09 0.06 -0.13 -0.01 -0.00 -0.00 -0.01 -0.00 0.01 18 6 -0.01 0.05 0.08 0.15 -0.07 0.09 0.02 -0.01 0.01 19 6 -0.00 -0.02 -0.04 -0.11 0.04 -0.01 -0.02 0.01 -0.00 20 1 0.01 0.08 0.05 0.04 -0.26 0.24 0.01 -0.04 0.03 21 1 0.02 -0.09 0.12 0.21 0.20 -0.12 0.03 0.03 -0.02 22 1 -0.03 0.14 -0.04 0.17 0.17 -0.24 0.02 0.02 -0.03 23 6 -0.00 -0.03 -0.04 -0.07 0.08 -0.05 -0.01 0.01 -0.01 24 1 0.03 0.06 0.08 0.34 0.02 -0.07 0.05 0.00 -0.01 25 1 -0.15 0.03 0.07 -0.21 -0.19 0.13 -0.03 -0.03 0.02 26 1 0.20 0.03 0.00 -0.17 -0.14 0.23 -0.03 -0.02 0.03 27 1 0.12 0.01 0.22 0.31 -0.08 0.20 0.03 -0.01 0.02 28 1 0.29 0.04 -0.12 -0.23 -0.03 -0.14 -0.03 -0.01 -0.01 29 1 -0.14 0.05 0.05 0.05 -0.01 -0.00 0.03 0.00 -0.00 43 44 45 A A A Frequencies -- 1212.0084 1241.2048 1263.9917 Red. masses -- 2.4524 1.6655 2.7274 Frc consts -- 2.1225 1.5118 2.5673 IR Inten -- 2.3193 13.9862 106.2366 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.01 0.05 -0.01 -0.05 -0.01 0.01 0.02 0.01 2 6 0.27 0.05 -0.09 0.02 0.10 0.03 0.01 0.02 -0.01 3 6 0.08 -0.01 -0.03 0.03 0.04 -0.01 0.06 0.22 0.02 4 6 -0.12 0.01 0.04 0.01 -0.00 -0.00 0.05 0.04 -0.01 5 6 0.03 0.02 0.00 -0.02 0.00 0.01 -0.05 -0.04 0.01 6 6 -0.07 -0.06 0.01 0.03 -0.01 -0.01 -0.01 0.01 0.01 7 6 0.04 0.01 -0.01 -0.03 -0.07 -0.01 0.01 -0.05 -0.01 8 1 -0.09 -0.10 -0.01 -0.29 -0.27 0.03 -0.21 -0.21 -0.00 9 1 -0.39 0.07 0.14 0.02 -0.01 -0.00 0.09 -0.03 -0.04 10 1 0.01 0.17 0.02 -0.01 -0.20 -0.05 -0.05 -0.23 -0.05 11 1 -0.56 -0.33 0.15 0.19 0.14 -0.04 -0.07 -0.05 0.03 12 6 -0.00 -0.00 -0.00 -0.05 -0.07 0.03 -0.13 -0.21 0.08 13 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.03 0.01 -0.04 14 6 -0.00 -0.01 0.00 0.01 0.03 0.00 0.02 0.08 0.01 15 1 0.00 0.01 -0.00 0.02 -0.03 -0.07 0.04 -0.12 -0.18 16 1 -0.01 0.01 -0.00 0.03 -0.03 0.02 0.06 -0.05 0.04 17 1 -0.00 -0.01 -0.01 0.07 0.04 -0.10 0.12 0.10 -0.35 18 6 -0.00 0.02 0.00 0.00 0.12 0.06 -0.01 -0.07 -0.04 19 6 0.01 -0.01 -0.00 0.00 -0.07 -0.05 0.00 0.05 0.04 20 1 -0.00 0.03 -0.01 0.03 0.12 0.10 -0.03 -0.06 -0.09 21 1 -0.01 -0.02 0.02 0.02 -0.20 0.22 -0.03 0.12 -0.14 22 1 -0.01 0.00 0.01 -0.07 0.17 -0.03 0.04 -0.12 0.03 23 6 0.01 -0.01 0.01 -0.00 -0.04 -0.02 0.01 0.02 0.01 24 1 -0.05 -0.00 0.01 -0.06 0.05 0.10 0.02 -0.03 -0.05 25 1 0.03 0.02 -0.01 -0.07 0.09 0.02 0.04 -0.05 -0.01 26 1 0.01 0.01 -0.02 0.13 0.04 -0.04 -0.05 -0.02 0.02 27 1 -0.04 0.01 -0.02 -0.00 0.23 -0.12 -0.04 -0.18 0.13 28 1 -0.32 -0.02 -0.03 -0.40 -0.03 -0.24 0.31 0.02 0.16 29 1 -0.30 -0.02 -0.01 0.34 0.08 0.22 -0.44 -0.04 -0.17 46 47 48 A A A Frequencies -- 1310.6901 1316.4283 1337.5216 Red. masses -- 1.5564 2.1393 1.8038 Frc consts -- 1.5753 2.1844 1.9012 IR Inten -- 16.4919 2.3532 4.7788 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.03 -0.11 -0.01 -0.03 -0.03 -0.05 -0.02 2 6 -0.04 -0.03 0.03 0.09 -0.09 -0.02 0.03 0.16 0.03 3 6 0.15 -0.01 -0.06 -0.13 0.07 0.06 0.01 -0.04 -0.01 4 6 -0.04 0.00 0.01 0.07 0.06 -0.01 -0.08 -0.07 0.01 5 6 -0.02 0.05 0.02 0.01 -0.10 -0.03 0.02 0.06 0.01 6 6 0.03 0.01 -0.01 -0.09 0.02 0.03 0.07 -0.05 -0.04 7 6 -0.06 -0.02 0.01 0.10 0.06 -0.02 -0.04 -0.04 0.00 8 1 0.38 0.30 -0.02 -0.25 -0.20 0.04 -0.23 -0.19 0.04 9 1 0.05 -0.00 -0.01 0.05 -0.04 -0.02 -0.23 0.08 0.09 10 1 -0.02 -0.20 -0.05 -0.00 0.17 0.05 0.02 0.07 0.01 11 1 -0.35 -0.23 0.08 0.03 0.02 0.01 0.35 0.24 -0.08 12 6 -0.05 -0.04 0.01 0.02 -0.00 0.01 0.01 0.02 -0.01 13 8 0.01 0.01 0.01 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 14 6 0.01 0.00 0.01 -0.01 0.01 -0.00 0.00 -0.00 -0.01 15 1 0.03 0.02 -0.07 -0.01 -0.01 0.01 -0.01 0.00 0.05 16 1 0.01 0.02 -0.01 0.01 -0.03 0.01 -0.04 -0.00 0.00 17 1 0.02 0.01 -0.06 0.03 0.02 0.02 -0.03 -0.01 0.03 18 6 -0.02 -0.02 -0.01 -0.04 -0.02 -0.02 -0.06 -0.03 -0.06 19 6 0.01 -0.01 -0.01 0.01 -0.01 -0.02 0.01 0.02 0.02 20 1 0.01 0.01 0.01 0.01 0.01 -0.01 -0.01 -0.05 -0.07 21 1 -0.01 -0.05 0.05 -0.04 -0.07 0.06 -0.06 0.02 -0.04 22 1 -0.03 -0.00 0.01 -0.04 0.01 0.02 -0.00 -0.07 0.04 23 6 -0.00 0.03 0.02 0.00 0.04 0.04 0.01 0.03 0.04 24 1 0.04 -0.03 -0.06 0.05 -0.05 -0.09 0.02 -0.06 -0.09 25 1 0.09 -0.03 -0.04 0.14 -0.04 -0.06 0.12 -0.04 -0.05 26 1 -0.09 -0.01 0.02 -0.13 -0.00 0.01 -0.08 0.02 -0.02 27 1 0.32 0.17 -0.13 0.52 0.25 -0.14 0.47 -0.03 0.24 28 1 0.21 -0.01 0.13 0.17 -0.02 0.15 0.45 0.04 0.09 29 1 0.45 0.06 0.17 0.48 0.08 0.23 -0.10 0.06 0.09 49 50 51 A A A Frequencies -- 1368.9174 1375.1724 1385.6495 Red. masses -- 1.4550 1.3052 1.2583 Frc consts -- 1.6065 1.4543 1.4235 IR Inten -- 0.0739 7.9040 30.9193 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.02 0.02 0.07 -0.03 0.02 0.01 -0.01 0.00 2 6 -0.02 0.00 -0.01 -0.02 -0.03 -0.00 -0.00 -0.00 -0.00 3 6 0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.01 -0.01 0.00 4 6 -0.00 -0.01 -0.00 0.02 0.02 -0.00 -0.00 -0.00 0.00 5 6 -0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.00 -0.00 6 6 0.01 0.00 -0.00 -0.02 0.01 0.01 -0.00 0.00 0.00 7 6 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00 0.00 8 1 0.02 0.02 -0.01 0.06 0.05 -0.02 -0.01 -0.00 0.00 9 1 0.01 0.00 -0.00 0.08 -0.03 -0.03 -0.01 0.00 0.00 10 1 -0.00 -0.00 -0.00 -0.01 -0.05 -0.01 0.00 0.03 0.01 11 1 0.01 0.00 -0.00 -0.11 -0.08 0.02 0.02 0.01 0.00 12 6 0.01 0.01 -0.00 -0.01 -0.01 0.00 0.01 0.02 -0.01 13 8 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 14 6 -0.01 -0.01 0.01 0.02 0.01 -0.01 -0.09 -0.07 0.09 15 1 0.01 0.04 -0.05 -0.01 -0.07 0.07 0.10 0.37 -0.46 16 1 0.05 0.04 -0.02 -0.07 -0.03 0.02 0.40 0.28 -0.16 17 1 0.05 0.00 -0.04 -0.10 -0.01 0.03 0.46 0.06 -0.29 18 6 -0.10 -0.08 0.09 -0.08 0.05 -0.08 -0.00 0.01 -0.02 19 6 0.04 -0.03 -0.02 0.01 0.02 0.03 -0.00 0.01 0.01 20 1 -0.02 0.18 -0.09 -0.01 -0.07 -0.05 0.00 -0.05 0.00 21 1 -0.07 -0.04 -0.05 -0.09 0.03 -0.06 -0.01 0.01 0.01 22 1 -0.07 0.18 0.01 -0.02 -0.05 0.06 0.00 -0.04 0.01 23 6 0.00 0.05 -0.01 0.02 -0.00 0.02 0.00 -0.00 0.00 24 1 0.11 -0.01 -0.06 -0.05 -0.03 -0.04 -0.02 -0.00 -0.00 25 1 0.06 -0.11 -0.02 0.01 0.06 0.01 -0.01 0.02 0.01 26 1 -0.03 -0.03 0.09 -0.08 0.03 -0.09 -0.02 0.00 -0.02 27 1 0.43 0.41 -0.41 0.44 -0.17 0.57 0.04 -0.08 0.15 28 1 -0.24 -0.01 -0.12 -0.45 0.01 -0.32 -0.05 -0.01 -0.03 29 1 -0.42 -0.08 -0.23 0.06 -0.05 -0.02 0.03 0.01 0.02 52 53 54 A A A Frequencies -- 1404.2208 1424.2653 1466.7189 Red. masses -- 1.2430 1.2285 1.0980 Frc consts -- 1.4441 1.4683 1.3917 IR Inten -- 6.8594 5.6824 14.1992 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 0.00 -0.02 -0.00 -0.00 -0.02 0.01 0.02 2 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.02 0.00 3 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.02 0.01 -0.01 4 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.03 -0.00 0.01 5 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.03 -0.01 6 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.03 -0.00 -0.01 7 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 0.01 8 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.04 -0.00 0.01 9 1 0.01 -0.00 -0.00 -0.01 0.00 0.00 -0.10 0.05 0.05 10 1 0.00 -0.01 -0.00 0.00 0.01 0.00 -0.01 0.14 0.04 11 1 -0.01 -0.01 0.00 0.01 0.01 -0.00 0.05 0.06 -0.00 12 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.02 13 8 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 0.02 14 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.04 0.03 15 1 0.00 -0.00 -0.03 0.00 0.01 -0.01 0.02 -0.48 -0.42 16 1 0.03 0.01 -0.01 0.00 -0.00 0.00 0.50 -0.12 -0.02 17 1 0.00 0.00 -0.01 0.01 0.00 0.00 -0.38 -0.06 0.10 18 6 0.01 0.02 -0.02 0.00 0.01 -0.01 0.00 -0.00 0.00 19 6 -0.01 -0.07 0.06 -0.00 -0.08 0.06 0.00 0.00 -0.00 20 1 -0.15 0.28 -0.20 -0.15 0.32 -0.21 0.01 -0.02 0.02 21 1 0.08 0.18 -0.33 0.05 0.19 -0.38 -0.03 -0.01 -0.00 22 1 0.13 0.32 -0.14 0.11 0.38 -0.12 -0.03 0.01 0.02 23 6 -0.10 -0.02 0.04 0.09 0.01 -0.02 0.00 -0.00 -0.00 24 1 0.40 -0.09 -0.02 -0.37 0.08 0.03 0.01 0.03 0.04 25 1 0.31 0.06 -0.29 -0.28 0.01 0.26 0.01 0.03 -0.02 26 1 0.37 0.22 -0.07 -0.35 -0.18 0.01 -0.02 -0.02 0.02 27 1 -0.03 -0.05 0.06 -0.01 -0.01 0.02 -0.01 0.00 -0.02 28 1 0.00 0.01 -0.02 0.08 0.02 0.00 0.07 0.13 -0.17 29 1 0.06 -0.00 0.02 0.09 -0.00 0.02 0.11 -0.15 -0.14 55 56 57 A A A Frequencies -- 1476.0864 1483.7114 1488.0118 Red. masses -- 1.6547 1.1921 1.0485 Frc consts -- 2.1242 1.5462 1.3678 IR Inten -- 12.8602 6.6737 2.1125 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.01 -0.00 -0.01 -0.01 0.01 0.00 -0.01 2 6 -0.07 -0.08 0.00 0.02 0.04 0.00 0.00 -0.00 -0.00 3 6 0.09 0.03 -0.03 -0.04 -0.02 0.01 -0.00 0.00 0.00 4 6 -0.06 0.03 0.03 0.03 -0.01 -0.01 -0.00 -0.00 -0.00 5 6 -0.02 -0.12 -0.02 0.01 0.05 0.01 0.00 0.00 -0.00 6 6 0.10 -0.00 -0.03 -0.05 0.00 0.01 0.00 0.00 -0.00 7 6 0.00 0.07 0.02 0.01 -0.03 -0.01 -0.00 -0.00 0.00 8 1 -0.16 -0.03 0.04 0.05 -0.01 -0.01 0.01 0.01 -0.00 9 1 -0.37 0.20 0.17 0.15 -0.09 -0.07 0.00 -0.00 -0.00 10 1 -0.06 0.46 0.14 0.03 -0.20 -0.06 0.00 -0.00 -0.00 11 1 0.08 0.14 0.01 -0.04 -0.07 -0.01 0.01 0.00 -0.00 12 6 -0.01 -0.02 0.01 0.03 0.03 0.00 -0.00 -0.00 -0.00 13 8 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 14 6 0.03 -0.02 0.02 0.02 -0.01 0.05 -0.01 0.01 -0.00 15 1 -0.03 -0.02 0.21 -0.04 -0.35 0.06 0.01 -0.02 -0.08 16 1 -0.26 0.36 -0.09 -0.03 0.52 -0.18 0.10 -0.12 0.03 17 1 -0.10 -0.04 -0.37 -0.40 -0.09 -0.51 0.01 0.01 0.11 18 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.01 19 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.03 -0.01 -0.02 20 1 0.00 0.05 0.04 -0.01 0.04 -0.01 0.01 0.33 0.20 21 1 0.06 0.02 -0.01 0.06 0.00 0.03 0.40 0.11 0.03 22 1 -0.01 -0.02 0.01 0.03 -0.04 -0.02 -0.04 -0.24 0.05 23 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 0.01 0.04 24 1 0.04 -0.02 -0.02 0.02 -0.03 -0.04 0.02 -0.30 -0.39 25 1 -0.03 0.05 0.02 -0.04 0.03 0.03 -0.20 -0.07 0.20 26 1 -0.03 0.03 -0.06 -0.03 0.03 -0.06 -0.01 0.25 -0.38 27 1 -0.01 0.00 0.00 -0.00 0.01 -0.02 0.00 0.00 0.00 28 1 -0.13 -0.08 0.07 0.03 -0.04 0.06 -0.05 -0.07 0.08 29 1 0.05 0.07 0.06 -0.04 0.06 0.06 -0.07 0.07 0.05 58 59 60 A A A Frequencies -- 1491.3390 1505.0161 1505.4355 Red. masses -- 1.0498 1.0583 1.1352 Frc consts -- 1.3756 1.4124 1.5158 IR Inten -- 2.0111 4.0371 2.3089 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 -0.00 0.00 -0.01 0.04 -0.01 -0.05 2 6 -0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.04 0.01 0.01 3 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 -0.03 -0.01 4 6 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.02 0.02 -0.00 5 6 -0.00 -0.00 0.00 0.01 0.01 0.00 -0.02 -0.00 0.00 6 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.01 7 6 -0.00 0.00 0.00 -0.01 -0.01 0.00 0.02 0.02 -0.00 8 1 0.01 0.01 0.00 0.04 0.03 -0.00 -0.07 -0.06 0.02 9 1 -0.00 0.00 0.00 0.02 -0.01 -0.01 -0.06 0.01 0.02 10 1 -0.00 0.01 0.00 0.01 -0.00 -0.00 -0.02 -0.02 0.00 11 1 0.00 0.00 -0.00 0.03 0.02 -0.01 -0.09 -0.06 0.02 12 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.01 13 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 14 6 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 15 1 0.01 -0.02 -0.05 -0.00 0.01 0.00 0.01 -0.12 -0.14 16 1 0.06 -0.08 0.02 -0.00 -0.01 0.00 0.16 -0.10 0.01 17 1 0.00 0.00 0.08 0.01 0.00 0.01 -0.09 -0.01 0.10 18 6 -0.02 -0.01 0.01 0.03 -0.02 0.01 0.01 0.02 0.00 19 6 -0.02 0.02 0.02 0.03 -0.00 -0.01 0.02 0.01 0.02 20 1 -0.14 0.02 -0.32 0.12 -0.21 0.18 -0.04 -0.25 -0.20 21 1 0.17 -0.07 0.27 -0.35 -0.00 -0.23 -0.29 -0.09 -0.00 22 1 0.36 -0.20 -0.24 -0.29 0.29 0.17 0.08 0.18 -0.08 23 6 0.01 -0.03 -0.00 0.00 -0.03 0.02 -0.00 0.02 0.00 24 1 0.25 0.13 0.22 0.31 -0.06 -0.02 -0.14 -0.10 -0.16 25 1 -0.05 0.47 -0.05 -0.17 0.42 0.06 -0.02 -0.25 0.07 26 1 -0.28 -0.06 -0.12 -0.26 0.11 -0.35 0.14 0.06 0.01 27 1 0.07 0.04 -0.04 -0.03 -0.01 -0.04 -0.03 -0.01 0.02 28 1 -0.07 -0.10 0.13 0.01 -0.04 0.06 -0.17 -0.28 0.36 29 1 -0.10 0.11 0.09 -0.04 0.04 0.03 -0.18 0.34 0.32 61 62 63 A A A Frequencies -- 1511.1009 1514.1561 1604.2987 Red. masses -- 1.3062 1.5343 5.4745 Frc consts -- 1.7573 2.0725 8.3016 IR Inten -- 12.9706 7.0627 0.6601 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.02 0.02 0.01 -0.03 -0.01 0.03 0.01 2 6 -0.06 0.04 0.02 0.08 -0.05 -0.04 0.08 -0.23 -0.08 3 6 0.01 -0.07 -0.02 -0.02 0.09 0.03 -0.18 0.13 0.10 4 6 0.05 0.05 -0.01 -0.07 -0.07 0.01 0.10 -0.08 -0.06 5 6 -0.03 0.01 0.01 0.05 -0.01 -0.02 -0.12 0.28 0.11 6 6 -0.00 -0.03 -0.01 -0.00 0.05 0.01 0.26 -0.21 -0.14 7 6 0.06 0.04 -0.01 -0.08 -0.05 0.01 -0.08 0.12 0.05 8 1 -0.20 -0.15 0.02 0.31 0.23 -0.03 -0.18 0.06 0.07 9 1 -0.10 -0.00 0.03 0.16 -0.01 -0.05 -0.48 0.09 0.18 10 1 -0.03 -0.11 -0.02 0.05 0.12 0.02 -0.10 -0.41 -0.07 11 1 -0.20 -0.14 0.03 0.28 0.19 -0.05 -0.05 -0.21 -0.03 12 6 -0.00 0.01 -0.00 0.01 -0.01 -0.00 0.01 0.01 0.02 13 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.02 14 6 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 15 1 0.01 -0.03 -0.06 -0.00 -0.09 -0.05 -0.01 -0.03 0.01 16 1 0.06 -0.05 0.01 0.07 -0.03 0.00 0.01 0.03 -0.01 17 1 -0.02 -0.00 0.06 -0.05 -0.00 0.01 -0.00 0.00 -0.03 18 6 -0.01 -0.01 -0.03 -0.01 0.00 -0.03 -0.00 0.00 -0.01 19 6 -0.00 -0.02 -0.02 0.00 -0.01 -0.01 -0.00 0.00 0.00 20 1 0.10 0.27 0.37 0.05 0.14 0.19 -0.00 -0.00 -0.01 21 1 0.22 0.15 -0.18 0.11 0.08 -0.11 0.00 -0.00 0.01 22 1 -0.27 -0.08 0.21 -0.15 -0.03 0.12 0.01 -0.01 -0.00 23 6 -0.01 -0.01 -0.02 -0.01 0.00 -0.02 -0.00 0.00 0.00 24 1 0.05 0.22 0.29 -0.07 0.15 0.18 -0.01 -0.00 -0.00 25 1 0.12 0.17 -0.14 0.13 -0.03 -0.11 0.01 -0.02 -0.01 26 1 -0.09 -0.18 0.20 0.03 -0.14 0.23 0.01 0.00 0.01 27 1 0.05 -0.04 0.04 0.05 -0.04 0.07 0.00 -0.00 0.01 28 1 0.02 -0.10 0.16 -0.24 -0.23 0.28 -0.18 -0.02 -0.00 29 1 -0.11 0.14 0.12 -0.11 0.25 0.25 0.11 -0.01 -0.01 64 65 66 A A A Frequencies -- 1633.9872 1733.1612 3003.8103 Red. masses -- 5.3506 10.9502 1.0805 Frc consts -- 8.4169 19.3798 5.7439 IR Inten -- 27.0641 189.8755 1.8118 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.00 0.00 0.00 -0.00 -0.01 0.02 0.01 2 6 -0.14 -0.15 0.01 -0.03 -0.04 0.00 0.00 0.00 -0.00 3 6 0.15 0.09 -0.03 0.07 -0.01 -0.05 0.00 -0.00 0.00 4 6 -0.23 -0.22 0.02 -0.07 -0.02 0.02 -0.00 0.00 0.00 5 6 0.11 0.21 0.02 0.03 0.01 -0.01 0.00 0.00 0.00 6 6 -0.20 -0.07 0.04 -0.03 0.00 0.01 0.00 -0.00 -0.00 7 6 0.27 0.18 -0.04 0.04 0.03 -0.00 0.00 -0.00 -0.00 8 1 -0.36 -0.28 0.03 -0.03 -0.03 0.00 -0.00 0.00 0.00 9 1 0.14 -0.23 -0.10 0.02 -0.02 -0.02 -0.00 0.00 0.00 10 1 0.15 -0.28 -0.12 0.03 0.04 0.00 -0.00 -0.00 0.00 11 1 0.37 0.20 -0.07 0.08 0.12 -0.03 -0.00 -0.00 0.00 12 6 0.00 -0.05 -0.05 -0.23 0.39 0.59 -0.00 -0.00 -0.00 13 8 -0.01 0.03 0.03 0.14 -0.26 -0.39 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.01 -0.02 -0.04 0.00 0.00 0.00 15 1 0.00 0.02 0.02 0.02 -0.06 -0.13 -0.02 0.00 -0.01 16 1 -0.04 -0.01 0.02 0.23 0.05 -0.10 0.00 -0.00 0.00 17 1 0.03 0.01 -0.02 -0.16 -0.04 0.20 0.00 -0.00 0.00 18 6 0.01 0.00 0.00 0.00 0.00 0.00 0.02 -0.06 -0.04 19 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.01 20 1 -0.00 -0.01 -0.01 0.00 0.00 0.01 -0.02 -0.00 0.01 21 1 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.07 -0.20 -0.11 22 1 0.01 0.01 -0.01 -0.00 0.01 0.00 0.01 0.00 0.02 23 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 24 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 0.02 25 1 -0.00 -0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 -0.02 26 1 0.01 0.00 0.00 0.00 0.00 -0.00 0.05 -0.12 -0.08 27 1 -0.01 0.00 -0.01 -0.01 -0.00 0.01 -0.26 0.75 0.46 28 1 -0.08 -0.02 0.01 -0.03 -0.00 -0.01 0.07 -0.22 -0.12 29 1 0.08 0.00 0.00 0.02 -0.00 -0.00 -0.00 0.02 -0.01 67 68 69 A A A Frequencies -- 3013.1803 3017.8897 3031.7690 Red. masses -- 1.0364 1.0410 1.0659 Frc consts -- 5.5439 5.5863 5.7722 IR Inten -- 27.2864 22.0662 38.7048 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.01 0.01 0.01 0.02 -0.04 -0.05 2 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 3 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 4 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 5 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 6 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 7 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 8 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.02 -0.02 -0.01 9 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 10 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 11 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 12 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 13 8 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 14 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 15 1 -0.01 0.00 -0.00 -0.02 0.00 -0.00 0.06 -0.01 0.01 16 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.02 -0.04 17 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.03 0.00 18 6 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.02 -0.01 19 6 -0.01 0.02 -0.01 0.01 -0.04 0.01 0.00 -0.01 0.01 20 1 -0.18 -0.02 0.06 0.33 0.04 -0.12 0.10 0.01 -0.04 21 1 0.10 -0.29 -0.16 -0.18 0.53 0.30 -0.03 0.08 0.04 22 1 0.14 0.04 0.18 -0.25 -0.07 -0.33 -0.09 -0.02 -0.11 23 6 0.04 -0.00 -0.02 0.02 0.00 -0.01 0.01 0.01 -0.00 24 1 -0.02 -0.39 0.28 -0.01 -0.21 0.16 -0.01 -0.11 0.08 25 1 -0.25 -0.06 -0.34 -0.13 -0.03 -0.17 -0.07 -0.01 -0.09 26 1 -0.19 0.49 0.31 -0.09 0.22 0.14 -0.01 0.03 0.02 27 1 0.01 -0.03 -0.02 -0.04 0.10 0.06 -0.08 0.22 0.13 28 1 0.01 -0.03 -0.02 0.07 -0.22 -0.12 -0.21 0.72 0.39 29 1 0.00 0.02 -0.02 0.02 0.08 -0.06 -0.05 -0.27 0.21 70 71 72 A A A Frequencies -- 3040.6499 3069.5326 3073.6973 Red. masses -- 1.0365 1.0995 1.0962 Frc consts -- 5.6462 6.1036 6.1020 IR Inten -- 3.5771 12.6368 15.2654 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.00 0.00 0.02 -0.01 -0.00 -0.05 0.02 2 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 3 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 4 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 5 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 6 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 7 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 8 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 9 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 10 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 12 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 13 8 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 14 6 -0.04 -0.01 0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 15 1 0.66 -0.08 0.15 -0.01 0.00 -0.00 0.01 -0.00 0.00 16 1 -0.11 -0.21 -0.50 0.00 0.01 0.02 -0.01 -0.02 -0.04 17 1 -0.10 0.45 0.01 0.01 -0.03 -0.00 -0.01 0.07 0.00 18 6 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 19 6 -0.00 -0.00 -0.00 0.00 0.02 0.03 0.00 0.03 0.06 20 1 -0.00 -0.00 0.00 0.11 0.02 -0.03 0.17 0.03 -0.05 21 1 -0.00 0.00 0.00 0.06 -0.18 -0.10 0.13 -0.38 -0.20 22 1 0.01 0.00 0.01 -0.18 -0.04 -0.22 -0.33 -0.08 -0.41 23 6 0.00 -0.00 -0.00 0.00 -0.08 -0.01 -0.01 0.01 -0.02 24 1 0.00 0.01 -0.01 0.03 0.45 -0.36 -0.01 -0.16 0.12 25 1 0.00 -0.00 0.00 0.13 0.01 0.17 0.12 0.03 0.16 26 1 -0.00 0.01 0.01 -0.20 0.50 0.33 0.01 -0.03 -0.03 27 1 0.00 -0.01 -0.00 -0.02 0.06 0.04 0.02 -0.05 -0.03 28 1 0.03 -0.09 -0.05 0.02 -0.05 -0.03 -0.05 0.15 0.09 29 1 -0.01 -0.04 0.03 -0.04 -0.19 0.16 0.10 0.44 -0.37 73 74 75 A A A Frequencies -- 3079.2316 3082.8949 3095.3993 Red. masses -- 1.0967 1.1006 1.1005 Frc consts -- 6.1266 6.1630 6.2128 IR Inten -- 47.9182 43.7422 29.7142 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.06 0.02 0.00 0.00 -0.00 -0.00 0.00 0.00 2 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 3 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 4 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 5 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 6 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 7 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 8 1 0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 11 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 12 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 13 8 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 15 1 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 16 1 -0.01 -0.02 -0.05 -0.00 -0.00 -0.00 0.00 0.00 0.00 17 1 -0.01 0.08 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 18 6 0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.00 0.00 0.00 19 6 -0.00 -0.02 -0.04 0.00 -0.01 -0.02 -0.09 -0.00 0.00 20 1 -0.09 -0.02 0.03 -0.11 -0.02 0.04 0.81 0.11 -0.30 21 1 -0.09 0.25 0.13 -0.05 0.16 0.08 0.03 -0.15 -0.08 22 1 0.22 0.05 0.28 0.13 0.03 0.16 0.26 0.07 0.36 23 6 0.01 -0.04 0.01 -0.03 0.00 -0.08 -0.00 0.00 -0.00 24 1 0.03 0.29 -0.22 -0.03 -0.33 0.23 -0.00 -0.02 0.02 25 1 -0.04 -0.02 -0.05 0.50 0.12 0.63 0.03 0.01 0.03 26 1 -0.08 0.19 0.13 -0.09 0.20 0.11 0.00 -0.00 -0.00 27 1 -0.05 0.15 0.09 -0.03 0.08 0.05 0.01 -0.03 -0.01 28 1 -0.07 0.23 0.14 -0.00 0.02 0.01 0.00 -0.01 -0.01 29 1 0.11 0.51 -0.43 -0.00 -0.03 0.02 -0.00 -0.01 0.01 76 77 78 A A A Frequencies -- 3104.5565 3129.4349 3156.9937 Red. masses -- 1.0985 1.1040 1.0866 Frc consts -- 6.2381 6.3699 6.3804 IR Inten -- 6.3710 9.8093 4.6278 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 2 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 3 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 4 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 5 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 -0.00 0.00 6 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.04 0.00 7 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.04 -0.05 -0.02 8 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.43 0.63 0.28 9 1 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.22 -0.48 -0.05 10 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.22 0.03 -0.06 11 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.04 0.06 0.03 12 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 13 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 14 6 -0.07 0.02 -0.05 0.01 -0.08 -0.04 0.00 -0.00 -0.00 15 1 0.70 -0.09 0.14 -0.06 -0.01 -0.02 -0.00 -0.00 -0.00 16 1 0.09 0.23 0.52 0.11 0.22 0.53 0.00 0.00 0.00 17 1 0.06 -0.36 -0.02 -0.17 0.78 0.00 -0.00 -0.00 0.00 18 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -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 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 21 1 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 24 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 26 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 27 1 -0.01 0.02 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 28 1 -0.00 0.01 0.01 0.00 -0.01 -0.00 -0.01 0.02 0.01 29 1 0.01 0.06 -0.05 -0.01 -0.03 0.03 -0.00 0.00 -0.00 79 80 81 A A A Frequencies -- 3169.8121 3182.0511 3194.2983 Red. masses -- 1.0892 1.0933 1.0944 Frc consts -- 6.4479 6.5224 6.5794 IR Inten -- 10.6435 13.2252 8.6550 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 2 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 3 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 4 6 0.01 -0.01 -0.01 0.02 -0.03 -0.01 0.04 -0.06 -0.03 5 6 -0.06 -0.01 0.02 -0.04 -0.00 0.01 0.04 0.01 -0.01 6 6 0.02 0.03 0.00 -0.03 -0.06 -0.01 0.01 0.02 0.00 7 6 -0.02 0.03 0.02 0.01 -0.02 -0.01 -0.00 0.00 0.00 8 1 0.27 -0.39 -0.17 -0.15 0.21 0.09 0.04 -0.06 -0.03 9 1 -0.19 -0.40 -0.04 0.29 0.62 0.07 -0.08 -0.18 -0.02 10 1 0.66 0.09 -0.19 0.47 0.06 -0.13 -0.44 -0.06 0.13 11 1 -0.12 0.18 0.09 -0.23 0.35 0.17 -0.44 0.66 0.32 12 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 13 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 14 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 15 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 18 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 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 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 21 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 22 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 24 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 25 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 26 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 27 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 28 1 0.01 -0.01 -0.01 -0.00 0.01 0.00 0.00 -0.00 -0.00 29 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Molecular mass: 176.12012 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1856.967150 2672.968060 3852.646554 X 0.999997 0.002481 -0.000449 Y -0.002494 0.999475 -0.032293 Z 0.000369 0.032294 0.999478 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.04664 0.03240 0.02248 Rotational constants (GHZ): 0.97188 0.67518 0.46844 Zero-point vibrational energy 655377.9 (Joules/Mol) 156.63909 (Kcal/Mol) Warning -- explicit consideration of 20 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 70.89 84.71 93.71 137.62 185.76 (Kelvin) 249.84 312.33 322.29 358.26 374.18 422.05 485.45 509.99 568.43 600.70 621.55 743.92 784.29 840.21 891.63 894.21 1019.15 1080.88 1117.21 1186.02 1215.88 1274.80 1296.08 1343.69 1367.88 1391.97 1394.21 1403.62 1437.75 1493.78 1523.23 1567.17 1575.59 1625.99 1662.01 1710.96 1711.18 1743.81 1785.82 1818.60 1885.79 1894.05 1924.40 1969.57 1978.57 1993.64 2020.36 2049.20 2110.28 2123.76 2134.73 2140.92 2145.70 2165.38 2165.99 2174.14 2178.53 2308.23 2350.94 2493.63 4321.81 4335.29 4342.07 4362.04 4374.82 4416.37 4422.36 4430.33 4435.60 4453.59 4466.76 4502.56 4542.21 4560.65 4578.26 4595.88 Zero-point correction= 0.249620 (Hartree/Particle) Thermal correction to Energy= 0.263019 Thermal correction to Enthalpy= 0.263963 Thermal correction to Gibbs Free Energy= 0.209534 Sum of electronic and zero-point Energies= -542.056547 Sum of electronic and thermal Energies= -542.043149 Sum of electronic and thermal Enthalpies= -542.042205 Sum of electronic and thermal Free Energies= -542.096634 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 165.047 50.753 114.556 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.405 Rotational 0.889 2.981 31.326 Vibrational 163.269 44.791 41.825 Vibration 1 0.595 1.978 4.846 Vibration 2 0.596 1.974 4.494 Vibration 3 0.597 1.971 4.295 Vibration 4 0.603 1.952 3.541 Vibration 5 0.612 1.924 2.959 Vibration 6 0.627 1.875 2.396 Vibration 7 0.646 1.815 1.983 Vibration 8 0.649 1.805 1.926 Vibration 9 0.662 1.764 1.738 Vibration 10 0.668 1.746 1.661 Vibration 11 0.688 1.686 1.455 Vibration 12 0.718 1.601 1.224 Vibration 13 0.730 1.566 1.146 Vibration 14 0.762 1.481 0.981 Vibration 15 0.781 1.432 0.900 Vibration 16 0.793 1.401 0.852 Vibration 17 0.872 1.212 0.617 Vibration 18 0.900 1.150 0.554 Vibration 19 0.941 1.066 0.478 Vibration 20 0.980 0.990 0.417 Q Log10(Q) Ln(Q) Total Bot 0.418156D-96 -96.378661 -221.920069 Total V=0 0.274532D+19 18.438592 42.456428 Vib (Bot) 0.290768-110 -110.536453 -254.519589 Vib (Bot) 1 0.419585D+01 0.622820 1.434097 Vib (Bot) 2 0.350784D+01 0.545039 1.255000 Vib (Bot) 3 0.316856D+01 0.500862 1.153278 Vib (Bot) 4 0.214730D+01 0.331893 0.764212 Vib (Bot) 5 0.157934D+01 0.198475 0.457005 Vib (Bot) 6 0.115915D+01 0.064140 0.147689 Vib (Bot) 7 0.912317D+00 -0.039854 -0.091767 Vib (Bot) 8 0.881538D+00 -0.054759 -0.126087 Vib (Bot) 9 0.784171D+00 -0.105589 -0.243128 Vib (Bot) 10 0.746818D+00 -0.126785 -0.291934 Vib (Bot) 11 0.650730D+00 -0.186599 -0.429661 Vib (Bot) 12 0.551237D+00 -0.258661 -0.595590 Vib (Bot) 13 0.519000D+00 -0.284833 -0.655852 Vib (Bot) 14 0.452758D+00 -0.344134 -0.792398 Vib (Bot) 15 0.421368D+00 -0.375338 -0.864248 Vib (Bot) 16 0.402704D+00 -0.395014 -0.909553 Vib (Bot) 17 0.313023D+00 -0.504424 -1.161480 Vib (Bot) 18 0.289241D+00 -0.538741 -1.240496 Vib (Bot) 19 0.259900D+00 -0.585193 -1.347458 Vib (Bot) 20 0.236052D+00 -0.626992 -1.443702 Vib (V=0) 0.190898D+05 4.280801 9.856908 Vib (V=0) 1 0.472554D+01 0.674452 1.552982 Vib (V=0) 2 0.404329D+01 0.606735 1.397059 Vib (V=0) 3 0.370777D+01 0.569113 1.310431 Vib (V=0) 4 0.270475D+01 0.432127 0.995008 Vib (V=0) 5 0.215659D+01 0.333769 0.768530 Vib (V=0) 6 0.176239D+01 0.246103 0.566672 Vib (V=0) 7 0.154035D+01 0.187619 0.432008 Vib (V=0) 8 0.151346D+01 0.179972 0.414401 Vib (V=0) 9 0.143001D+01 0.155340 0.357684 Vib (V=0) 10 0.139874D+01 0.145738 0.335573 Vib (V=0) 11 0.132064D+01 0.120784 0.278116 Vib (V=0) 12 0.124422D+01 0.094897 0.218508 Vib (V=0) 13 0.122067D+01 0.086597 0.199397 Vib (V=0) 14 0.117453D+01 0.069864 0.160867 Vib (V=0) 15 0.115387D+01 0.062158 0.143125 Vib (V=0) 16 0.114201D+01 0.057668 0.132786 Vib (V=0) 17 0.108990D+01 0.037387 0.086087 Vib (V=0) 18 0.107763D+01 0.032471 0.074767 Vib (V=0) 19 0.106351D+01 0.026743 0.061579 Vib (V=0) 20 0.105292D+01 0.022395 0.051567 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.918686D+08 7.963167 18.335870 Rotational 0.156540D+07 6.194624 14.263649 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007690 -0.000016251 0.000004117 2 6 -0.000030327 -0.000003653 -0.000000407 3 6 -0.000024646 0.000013931 0.000031313 4 6 0.000017973 -0.000006502 -0.000030866 5 6 -0.000034721 0.000009445 0.000001251 6 6 0.000010667 -0.000002321 0.000029526 7 6 0.000020210 0.000000129 -0.000022676 8 1 -0.000001615 0.000000832 0.000002587 9 1 -0.000001330 0.000001854 -0.000002849 10 1 0.000003548 -0.000001169 0.000000147 11 1 -0.000000068 0.000000330 -0.000001859 12 6 0.000061467 -0.000034695 0.000013799 13 8 -0.000023644 0.000026300 -0.000013200 14 6 0.000000274 -0.000026303 -0.000024789 15 1 0.000006267 0.000014404 0.000005564 16 1 -0.000011683 0.000006640 0.000007997 17 1 0.000000609 0.000001206 0.000002082 18 6 -0.000010565 0.000008174 0.000011570 19 6 0.000004504 0.000000132 -0.000004396 20 1 0.000000138 0.000000277 0.000000069 21 1 -0.000000099 -0.000000032 0.000001734 22 1 -0.000000006 0.000000234 -0.000000951 23 6 -0.000000413 -0.000002266 -0.000009189 24 1 -0.000000639 0.000000230 0.000000418 25 1 0.000000137 0.000000625 0.000000689 26 1 -0.000000329 -0.000000622 0.000001209 27 1 -0.000002462 -0.000003028 0.000002349 28 1 0.000002464 0.000004161 0.000000445 29 1 0.000006598 0.000007938 -0.000005685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061467 RMS 0.000013850 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000037749 RMS 0.000006973 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 --- 0.00127 0.00212 0.00291 0.00345 0.00507 Eigenvalues --- 0.00706 0.01708 0.01715 0.01804 0.02153 Eigenvalues --- 0.02248 0.02482 0.02506 0.02671 0.02846 Eigenvalues --- 0.03535 0.03601 0.04149 0.04307 0.04402 Eigenvalues --- 0.04505 0.04591 0.04593 0.04653 0.04857 Eigenvalues --- 0.05385 0.05669 0.07994 0.10990 0.11582 Eigenvalues --- 0.11883 0.11892 0.11938 0.12299 0.12368 Eigenvalues --- 0.12640 0.12763 0.13053 0.13180 0.13327 Eigenvalues --- 0.14219 0.14837 0.17713 0.17957 0.18436 Eigenvalues --- 0.18818 0.19208 0.19502 0.19957 0.20170 Eigenvalues --- 0.20998 0.25115 0.26068 0.27634 0.27910 Eigenvalues --- 0.28973 0.30009 0.31647 0.32293 0.32547 Eigenvalues --- 0.32691 0.32849 0.33003 0.33323 0.33395 Eigenvalues --- 0.33514 0.33990 0.34208 0.34238 0.34557 Eigenvalues --- 0.35310 0.35539 0.35685 0.36146 0.37222 Eigenvalues --- 0.41391 0.44855 0.45814 0.49929 0.50851 Eigenvalues --- 0.81133 Angle between quadratic step and forces= 70.75 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00030326 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86189 -0.00000 0.00000 -0.00002 -0.00002 2.86188 R2 2.92557 -0.00001 0.00000 -0.00004 -0.00004 2.92552 R3 2.06827 -0.00000 0.00000 0.00000 0.00000 2.06828 R4 2.06250 0.00001 0.00000 0.00003 0.00003 2.06253 R5 2.66578 0.00001 0.00000 0.00004 0.00004 2.66582 R6 2.64209 -0.00001 0.00000 -0.00007 -0.00007 2.64202 R7 2.64687 -0.00002 0.00000 -0.00009 -0.00009 2.64678 R8 2.84740 0.00003 0.00000 0.00017 0.00017 2.84757 R9 2.61905 0.00002 0.00000 0.00008 0.00008 2.61914 R10 2.04561 -0.00000 0.00000 -0.00000 -0.00000 2.04561 R11 2.62597 -0.00002 0.00000 -0.00007 -0.00007 2.62591 R12 2.04707 0.00000 0.00000 0.00000 0.00000 2.04707 R13 2.62467 0.00002 0.00000 0.00007 0.00007 2.62474 R14 2.04796 0.00000 0.00000 -0.00000 -0.00000 2.04796 R15 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R16 2.29650 -0.00004 0.00000 -0.00007 -0.00007 2.29643 R17 2.87015 0.00000 0.00000 0.00003 0.00003 2.87018 R18 2.06457 -0.00001 0.00000 -0.00005 -0.00005 2.06452 R19 2.06043 0.00001 0.00000 0.00003 0.00003 2.06046 R20 2.05879 0.00000 0.00000 0.00001 0.00001 2.05880 R21 2.89479 -0.00001 0.00000 -0.00002 -0.00002 2.89477 R22 2.89588 0.00001 0.00000 0.00003 0.00003 2.89591 R23 2.07128 -0.00000 0.00000 0.00001 0.00001 2.07129 R24 2.06233 -0.00000 0.00000 0.00000 0.00000 2.06233 R25 2.06904 -0.00000 0.00000 -0.00000 -0.00000 2.06903 R26 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R27 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R28 2.06469 -0.00000 0.00000 -0.00000 -0.00000 2.06468 R29 2.06841 -0.00000 0.00000 -0.00000 -0.00000 2.06841 A1 2.00887 0.00000 0.00000 0.00001 0.00001 2.00888 A2 1.88877 -0.00000 0.00000 -0.00001 -0.00001 1.88876 A3 1.93014 -0.00000 0.00000 0.00001 0.00001 1.93015 A4 1.88627 0.00000 0.00000 0.00004 0.00004 1.88630 A5 1.89603 0.00000 0.00000 -0.00001 -0.00001 1.89602 A6 1.84636 -0.00000 0.00000 -0.00004 -0.00004 1.84632 A7 2.16332 -0.00001 0.00000 -0.00005 -0.00005 2.16326 A8 2.06300 0.00001 0.00000 0.00007 0.00007 2.06307 A9 2.05490 -0.00000 0.00000 -0.00001 -0.00001 2.05489 A10 2.08848 0.00000 0.00000 0.00001 0.00001 2.08849 A11 2.19439 0.00000 0.00000 -0.00000 -0.00000 2.19438 A12 2.00032 -0.00000 0.00000 -0.00001 -0.00001 2.00031 A13 2.11977 0.00000 0.00000 0.00001 0.00001 2.11977 A14 2.06119 -0.00000 0.00000 0.00001 0.00001 2.06120 A15 2.10219 0.00000 0.00000 -0.00001 -0.00001 2.10218 A16 2.08064 -0.00000 0.00000 -0.00001 -0.00001 2.08062 A17 2.09730 -0.00000 0.00000 -0.00004 -0.00004 2.09726 A18 2.10525 0.00000 0.00000 0.00005 0.00005 2.10530 A19 2.08966 -0.00000 0.00000 -0.00001 -0.00001 2.08965 A20 2.10152 0.00001 0.00000 0.00005 0.00005 2.10157 A21 2.09197 -0.00000 0.00000 -0.00004 -0.00004 2.09193 A22 2.13230 0.00000 0.00000 0.00001 0.00001 2.13231 A23 2.07016 0.00000 0.00000 0.00003 0.00003 2.07019 A24 2.08071 -0.00000 0.00000 -0.00005 -0.00005 2.08066 A25 2.08900 0.00001 0.00000 0.00004 0.00004 2.08904 A26 2.10681 -0.00002 0.00000 -0.00014 -0.00014 2.10667 A27 2.08476 0.00001 0.00000 0.00009 0.00009 2.08486 A28 1.92228 0.00002 0.00000 0.00019 0.00019 1.92247 A29 1.96498 -0.00002 0.00000 -0.00019 -0.00019 1.96479 A30 1.88166 -0.00000 0.00000 -0.00001 -0.00001 1.88165 A31 1.89107 -0.00000 0.00000 0.00002 0.00002 1.89109 A32 1.87917 -0.00000 0.00000 0.00002 0.00002 1.87918 A33 1.92298 0.00001 0.00000 -0.00002 -0.00002 1.92295 A34 1.95642 0.00001 0.00000 0.00007 0.00007 1.95649 A35 1.92068 -0.00000 0.00000 -0.00000 -0.00000 1.92068 A36 1.88586 -0.00000 0.00000 -0.00001 -0.00001 1.88584 A37 1.93577 -0.00000 0.00000 -0.00002 -0.00002 1.93575 A38 1.87817 -0.00000 0.00000 -0.00004 -0.00004 1.87813 A39 1.88434 0.00000 0.00000 0.00000 0.00000 1.88434 A40 1.95200 -0.00000 0.00000 -0.00000 -0.00000 1.95200 A41 1.93430 0.00000 0.00000 0.00002 0.00002 1.93433 A42 1.93208 -0.00000 0.00000 -0.00002 -0.00002 1.93206 A43 1.88283 -0.00000 0.00000 -0.00001 -0.00001 1.88282 A44 1.88146 0.00000 0.00000 0.00000 0.00000 1.88146 A45 1.87846 0.00000 0.00000 0.00000 0.00000 1.87846 A46 1.94911 -0.00000 0.00000 -0.00000 -0.00000 1.94910 A47 1.93869 0.00000 0.00000 -0.00000 -0.00000 1.93868 A48 1.93532 -0.00000 0.00000 -0.00002 -0.00002 1.93530 A49 1.88164 0.00000 0.00000 0.00001 0.00001 1.88165 A50 1.87821 0.00000 0.00000 0.00001 0.00001 1.87821 A51 1.87793 0.00000 0.00000 0.00001 0.00001 1.87794 D1 1.20162 0.00000 0.00000 0.00022 0.00022 1.20184 D2 -1.87085 0.00000 0.00000 0.00014 0.00014 -1.87072 D3 -2.96990 0.00000 0.00000 0.00026 0.00026 -2.96963 D4 0.24081 0.00000 0.00000 0.00018 0.00018 0.24099 D5 -0.95500 0.00000 0.00000 0.00022 0.00022 -0.95479 D6 2.25570 -0.00000 0.00000 0.00013 0.00013 2.25584 D7 1.08061 -0.00000 0.00000 -0.00020 -0.00020 1.08041 D8 -3.03958 -0.00000 0.00000 -0.00019 -0.00019 -3.03976 D9 -0.98600 -0.00000 0.00000 -0.00019 -0.00019 -0.98618 D10 -1.03242 -0.00000 0.00000 -0.00022 -0.00022 -1.03264 D11 1.13058 -0.00000 0.00000 -0.00020 -0.00020 1.13037 D12 -3.09903 0.00000 0.00000 -0.00021 -0.00021 -3.09924 D13 -3.02798 0.00000 0.00000 -0.00019 -0.00019 -3.02817 D14 -0.86498 -0.00000 0.00000 -0.00017 -0.00017 -0.86515 D15 1.18860 0.00000 0.00000 -0.00017 -0.00017 1.18843 D16 -3.04846 -0.00000 0.00000 0.00003 0.00003 -3.04843 D17 0.09422 0.00000 0.00000 0.00009 0.00009 0.09431 D18 0.02432 0.00000 0.00000 0.00011 0.00011 0.02443 D19 -3.11619 0.00000 0.00000 0.00017 0.00017 -3.11602 D20 3.08174 0.00000 0.00000 0.00001 0.00001 3.08175 D21 -0.05244 0.00000 0.00000 0.00002 0.00002 -0.05242 D22 0.00492 -0.00000 0.00000 -0.00006 -0.00006 0.00486 D23 -3.12926 -0.00000 0.00000 -0.00005 -0.00005 -3.12931 D24 -0.03812 -0.00000 0.00000 -0.00009 -0.00009 -0.03821 D25 3.11250 -0.00000 0.00000 -0.00004 -0.00004 3.11246 D26 3.10250 -0.00000 0.00000 -0.00014 -0.00014 3.10236 D27 -0.03007 -0.00000 0.00000 -0.00009 -0.00009 -0.03016 D28 -2.47887 -0.00000 0.00000 0.00001 0.00001 -2.47886 D29 0.74073 0.00000 0.00000 0.00018 0.00018 0.74091 D30 0.66376 -0.00000 0.00000 0.00007 0.00007 0.66383 D31 -2.39983 0.00000 0.00000 0.00024 0.00024 -2.39959 D32 0.02156 0.00000 0.00000 0.00002 0.00002 0.02158 D33 -3.12095 0.00000 0.00000 0.00001 0.00001 -3.12094 D34 -3.12927 -0.00000 0.00000 -0.00004 -0.00004 -3.12931 D35 0.01140 -0.00000 0.00000 -0.00004 -0.00004 0.01136 D36 0.00807 0.00000 0.00000 0.00003 0.00003 0.00811 D37 3.14071 0.00000 0.00000 0.00005 0.00005 3.14076 D38 -3.13259 0.00000 0.00000 0.00004 0.00004 -3.13255 D39 0.00004 0.00000 0.00000 0.00005 0.00005 0.00010 D40 -0.02144 0.00000 0.00000 -0.00001 -0.00001 -0.02144 D41 3.11270 -0.00000 0.00000 -0.00002 -0.00002 3.11268 D42 3.12906 -0.00000 0.00000 -0.00002 -0.00002 3.12904 D43 -0.01999 -0.00000 0.00000 -0.00003 -0.00003 -0.02002 D44 -1.63879 -0.00000 0.00000 -0.00044 -0.00044 -1.63922 D45 0.47385 -0.00000 0.00000 -0.00040 -0.00040 0.47344 D46 2.59858 -0.00001 0.00000 -0.00056 -0.00056 2.59802 D47 1.58062 0.00000 0.00000 -0.00026 -0.00026 1.58036 D48 -2.58993 0.00000 0.00000 -0.00023 -0.00023 -2.59016 D49 -0.46520 -0.00000 0.00000 -0.00038 -0.00038 -0.46558 D50 -1.02098 -0.00000 0.00000 -0.00021 -0.00021 -1.02119 D51 1.08074 -0.00000 0.00000 -0.00020 -0.00020 1.08053 D52 -3.11944 -0.00000 0.00000 -0.00020 -0.00020 -3.11964 D53 3.10766 -0.00000 0.00000 -0.00024 -0.00024 3.10742 D54 -1.07380 -0.00000 0.00000 -0.00024 -0.00024 -1.07404 D55 1.00921 -0.00000 0.00000 -0.00023 -0.00023 1.00898 D56 1.05018 -0.00000 0.00000 -0.00021 -0.00021 1.04997 D57 -3.13129 -0.00000 0.00000 -0.00021 -0.00021 -3.13150 D58 -1.04828 0.00000 0.00000 -0.00020 -0.00020 -1.04848 D59 1.01127 -0.00000 0.00000 -0.00026 -0.00026 1.01102 D60 3.11253 -0.00000 0.00000 -0.00025 -0.00025 3.11228 D61 -1.08332 -0.00000 0.00000 -0.00025 -0.00025 -1.08357 D62 -3.09698 0.00000 0.00000 -0.00018 -0.00018 -3.09716 D63 -0.99572 0.00000 0.00000 -0.00018 -0.00018 -0.99590 D64 1.09161 0.00000 0.00000 -0.00018 -0.00018 1.09143 D65 -1.04325 -0.00000 0.00000 -0.00024 -0.00024 -1.04349 D66 1.05801 -0.00000 0.00000 -0.00023 -0.00023 1.05777 D67 -3.13785 -0.00000 0.00000 -0.00024 -0.00024 -3.13808 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001515 0.001800 YES RMS Displacement 0.000303 0.001200 YES Predicted change in Energy=-2.328837D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5144 -DE/DX = 0.0 ! ! R2 R(1,18) 1.5481 -DE/DX = 0.0 ! ! R3 R(1,28) 1.0945 -DE/DX = 0.0 ! ! R4 R(1,29) 1.0914 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4107 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3981 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4007 -DE/DX = 0.0 ! ! R8 R(3,12) 1.5068 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3859 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0825 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3896 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0833 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3889 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0837 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0843 -DE/DX = 0.0 ! ! R16 R(12,13) 1.2153 -DE/DX = 0.0 ! ! R17 R(12,14) 1.5188 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0925 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0903 -DE/DX = 0.0 ! ! R20 R(14,17) 1.0895 -DE/DX = 0.0 ! ! R21 R(18,19) 1.5319 -DE/DX = 0.0 ! ! R22 R(18,23) 1.5324 -DE/DX = 0.0 ! ! R23 R(18,27) 1.0961 -DE/DX = 0.0 ! ! R24 R(19,20) 1.0913 -DE/DX = 0.0 ! ! R25 R(19,21) 1.0949 -DE/DX = 0.0 ! ! R26 R(19,22) 1.0926 -DE/DX = 0.0 ! ! R27 R(23,24) 1.0934 -DE/DX = 0.0 ! ! R28 R(23,25) 1.0926 -DE/DX = 0.0 ! ! R29 R(23,26) 1.0946 -DE/DX = 0.0 ! ! A1 A(2,1,18) 115.0999 -DE/DX = 0.0 ! ! A2 A(2,1,28) 108.2188 -DE/DX = 0.0 ! ! A3 A(2,1,29) 110.589 -DE/DX = 0.0 ! ! A4 A(18,1,28) 108.0751 -DE/DX = 0.0 ! ! A5 A(18,1,29) 108.6344 -DE/DX = 0.0 ! ! A6 A(28,1,29) 105.7888 -DE/DX = 0.0 ! ! A7 A(1,2,3) 123.9488 -DE/DX = 0.0 ! ! A8 A(1,2,7) 118.201 -DE/DX = 0.0 ! ! A9 A(3,2,7) 117.7371 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.6613 -DE/DX = 0.0 ! ! A11 A(2,3,12) 125.729 -DE/DX = 0.0 ! ! A12 A(4,3,12) 114.6096 -DE/DX = 0.0 ! ! A13 A(3,4,5) 121.4537 -DE/DX = 0.0 ! ! A14 A(3,4,11) 118.0973 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.4469 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.2116 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.1665 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.6219 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.7285 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.4084 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.8611 -DE/DX = 0.0 ! ! A22 A(2,7,6) 122.1718 -DE/DX = 0.0 ! ! A23 A(2,7,8) 118.6111 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.2157 -DE/DX = 0.0 ! ! A25 A(3,12,13) 119.6908 -DE/DX = 0.0 ! ! A26 A(3,12,14) 120.7115 -DE/DX = 0.0 ! ! A27 A(13,12,14) 119.4482 -DE/DX = 0.0 ! ! A28 A(12,14,15) 110.1385 -DE/DX = 0.0 ! ! A29 A(12,14,16) 112.5851 -DE/DX = 0.0 ! ! A30 A(12,14,17) 107.811 -DE/DX = 0.0 ! ! A31 A(15,14,16) 108.3501 -DE/DX = 0.0 ! ! A32 A(15,14,17) 107.6682 -DE/DX = 0.0 ! ! A33 A(16,14,17) 110.1785 -DE/DX = 0.0 ! ! A34 A(1,18,19) 112.0947 -DE/DX = 0.0 ! ! A35 A(1,18,23) 110.0469 -DE/DX = 0.0 ! ! A36 A(1,18,27) 108.0517 -DE/DX = 0.0 ! ! A37 A(19,18,23) 110.9115 -DE/DX = 0.0 ! ! A38 A(19,18,27) 107.6111 -DE/DX = 0.0 ! ! A39 A(23,18,27) 107.9647 -DE/DX = 0.0 ! ! A40 A(18,19,20) 111.8415 -DE/DX = 0.0 ! ! A41 A(18,19,21) 110.8273 -DE/DX = 0.0 ! ! A42 A(18,19,22) 110.7001 -DE/DX = 0.0 ! ! A43 A(20,19,21) 107.8781 -DE/DX = 0.0 ! ! A44 A(20,19,22) 107.7997 -DE/DX = 0.0 ! ! A45 A(21,19,22) 107.6278 -DE/DX = 0.0 ! ! A46 A(18,23,24) 111.6755 -DE/DX = 0.0 ! ! A47 A(18,23,25) 111.0787 -DE/DX = 0.0 ! ! A48 A(18,23,26) 110.8856 -DE/DX = 0.0 ! ! A49 A(24,23,25) 107.8099 -DE/DX = 0.0 ! ! A50 A(24,23,26) 107.6133 -DE/DX = 0.0 ! ! A51 A(25,23,26) 107.5977 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) 68.8479 -DE/DX = 0.0 ! ! D2 D(18,1,2,7) -107.192 -DE/DX = 0.0 ! ! D3 D(28,1,2,3) -170.1626 -DE/DX = 0.0 ! ! D4 D(28,1,2,7) 13.7975 -DE/DX = 0.0 ! ! D5 D(29,1,2,3) -54.7177 -DE/DX = 0.0 ! ! D6 D(29,1,2,7) 129.2423 -DE/DX = 0.0 ! ! D7 D(2,1,18,19) 61.9145 -DE/DX = 0.0 ! ! D8 D(2,1,18,23) -174.1549 -DE/DX = 0.0 ! ! D9 D(2,1,18,27) -56.4934 -DE/DX = 0.0 ! ! D10 D(28,1,18,19) -59.1533 -DE/DX = 0.0 ! ! D11 D(28,1,18,23) 64.7773 -DE/DX = 0.0 ! ! D12 D(28,1,18,27) -177.5612 -DE/DX = 0.0 ! ! D13 D(29,1,18,19) -173.4904 -DE/DX = 0.0 ! ! D14 D(29,1,18,23) -49.5598 -DE/DX = 0.0 ! ! D15 D(29,1,18,27) 68.1018 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -174.6637 -DE/DX = 0.0 ! ! D17 D(1,2,3,12) 5.3987 -DE/DX = 0.0 ! ! D18 D(7,2,3,4) 1.3933 -DE/DX = 0.0 ! ! D19 D(7,2,3,12) -178.5444 -DE/DX = 0.0 ! ! D20 D(1,2,7,6) 176.5709 -DE/DX = 0.0 ! ! D21 D(1,2,7,8) -3.0044 -DE/DX = 0.0 ! ! D22 D(3,2,7,6) 0.2821 -DE/DX = 0.0 ! ! D23 D(3,2,7,8) -179.2933 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) -2.1842 -DE/DX = 0.0 ! ! D25 D(2,3,4,11) 178.3329 -DE/DX = 0.0 ! ! D26 D(12,3,4,5) 177.7601 -DE/DX = 0.0 ! ! D27 D(12,3,4,11) -1.7228 -DE/DX = 0.0 ! ! D28 D(2,3,12,13) -142.0288 -DE/DX = 0.0 ! ! D29 D(2,3,12,14) 42.4405 -DE/DX = 0.0 ! ! D30 D(4,3,12,13) 38.0307 -DE/DX = 0.0 ! ! D31 D(4,3,12,14) -137.5 -DE/DX = 0.0 ! ! D32 D(3,4,5,6) 1.2353 -DE/DX = 0.0 ! ! D33 D(3,4,5,10) -178.8174 -DE/DX = 0.0 ! ! D34 D(11,4,5,6) -179.2938 -DE/DX = 0.0 ! ! D35 D(11,4,5,10) 0.6534 -DE/DX = 0.0 ! ! D36 D(4,5,6,7) 0.4627 -DE/DX = 0.0 ! ! D37 D(4,5,6,9) 179.9495 -DE/DX = 0.0 ! ! D38 D(10,5,6,7) -179.4844 -DE/DX = 0.0 ! ! D39 D(10,5,6,9) 0.0025 -DE/DX = 0.0 ! ! D40 D(5,6,7,2) -1.2283 -DE/DX = 0.0 ! ! D41 D(5,6,7,8) 178.3446 -DE/DX = 0.0 ! ! D42 D(9,6,7,2) 179.2821 -DE/DX = 0.0 ! ! D43 D(9,6,7,8) -1.1451 -DE/DX = 0.0 ! ! D44 D(3,12,14,15) -93.8955 -DE/DX = 0.0 ! ! D45 D(3,12,14,16) 27.1494 -DE/DX = 0.0 ! ! D46 D(3,12,14,17) 148.8877 -DE/DX = 0.0 ! ! D47 D(13,12,14,15) 90.563 -DE/DX = 0.0 ! ! D48 D(13,12,14,16) -148.3921 -DE/DX = 0.0 ! ! D49 D(13,12,14,17) -26.6538 -DE/DX = 0.0 ! ! D50 D(1,18,19,20) -58.4979 -DE/DX = 0.0 ! ! D51 D(1,18,19,21) 61.9217 -DE/DX = 0.0 ! ! D52 D(1,18,19,22) -178.7306 -DE/DX = 0.0 ! ! D53 D(23,18,19,20) 178.0559 -DE/DX = 0.0 ! ! D54 D(23,18,19,21) -61.5245 -DE/DX = 0.0 ! ! D55 D(23,18,19,22) 57.8232 -DE/DX = 0.0 ! ! D56 D(27,18,19,20) 60.1706 -DE/DX = 0.0 ! ! D57 D(27,18,19,21) -179.4098 -DE/DX = 0.0 ! ! D58 D(27,18,19,22) -60.062 -DE/DX = 0.0 ! ! D59 D(1,18,23,24) 57.9416 -DE/DX = 0.0 ! ! D60 D(1,18,23,25) 178.3348 -DE/DX = 0.0 ! ! D61 D(1,18,23,26) -62.0698 -DE/DX = 0.0 ! ! D62 D(19,18,23,24) -177.4437 -DE/DX = 0.0 ! ! D63 D(19,18,23,25) -57.0506 -DE/DX = 0.0 ! ! D64 D(19,18,23,26) 62.5448 -DE/DX = 0.0 ! ! D65 D(27,18,23,24) -59.7738 -DE/DX = 0.0 ! ! D66 D(27,18,23,25) 60.6193 -DE/DX = 0.0 ! ! D67 D(27,18,23,26) -179.7853 -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 0.117342D+01 0.298252D+01 0.994863D+01 x -0.840210D+00 -0.213560D+01 -0.712360D+01 y 0.628982D+00 0.159871D+01 0.533273D+01 z -0.524721D+00 -0.133371D+01 -0.444877D+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 0.145072D+03 0.214975D+02 0.239192D+02 aniso 0.584199D+02 0.865694D+01 0.963214D+01 xx 0.157429D+03 0.233286D+02 0.259566D+02 yx -0.483706D+01 -0.716779D+00 -0.797524D+00 yy 0.108641D+03 0.160989D+02 0.179125D+02 zx -0.715373D+01 -0.106007D+01 -0.117949D+01 zy 0.577024D+01 0.855062D+00 0.951385D+00 zz 0.169147D+03 0.250650D+02 0.278886D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.03226800 0.20886018 0.19592250 6 -1.98404907 -1.45991858 -1.06747150 6 -1.68835596 -2.52098661 -3.49503388 6 -3.68842860 -3.86568496 -4.58929466 6 -5.93765225 -4.25520298 -3.30527119 6 -6.23021392 -3.24757465 -0.89802812 6 -4.28153096 -1.85534368 0.17585333 1 -4.54582743 -1.03321725 2.03400998 1 -7.97410115 -3.52842292 0.13837113 1 -7.44562979 -5.33206838 -4.17524497 1 -3.42796754 -4.61514810 -6.47476654 6 0.65298628 -2.35751213 -5.10720833 8 0.45316541 -2.09103389 -7.37942783 6 3.25613083 -2.71241793 -3.95160608 1 4.06130109 -0.88208043 -3.43779791 1 3.21949558 -3.90043844 -2.26856659 1 4.47291553 -3.54992314 -5.38570900 6 0.32261224 2.84473298 -1.02275730 6 -2.09860734 4.42789519 -0.91748266 1 -3.66996270 3.49096889 -1.86942698 1 -2.66227001 4.78069449 1.04178460 1 -1.81264101 6.26011176 -1.82543684 6 2.52335945 4.23623387 0.24474561 1 4.28416368 3.16383649 0.10835136 1 2.83775322 6.08029689 -0.62905235 1 2.13733815 4.55299819 2.25197176 1 0.80518490 2.56958190 -3.01815783 1 -0.59506730 0.48374809 2.16707458 1 1.79856422 -0.73856854 0.26194189 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.117342D+01 0.298252D+01 0.994863D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.117342D+01 0.298252D+01 0.994863D+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 0.145072D+03 0.214975D+02 0.239192D+02 aniso 0.584199D+02 0.865694D+01 0.963214D+01 xx 0.162772D+03 0.241203D+02 0.268375D+02 yx 0.213199D+02 0.315929D+01 0.351518D+01 yy 0.130325D+03 0.193122D+02 0.214877D+02 zx -0.844091D+01 -0.125081D+01 -0.139172D+01 zy 0.184960D+02 0.274082D+01 0.304958D+01 zz 0.142120D+03 0.210600D+02 0.234324D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C12H16O1\BESSELMAN\07-A ug-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\C12H16O 2′-isobutylacetophenone conformer 2\\0,1\C,- 0.1145760061,-0.0375350979,-0.0933791346\C,-0.0685741308,0.0379242921, 1.4184890674\C,1.1012115843,-0.1591484719,2.1818676585\C,1.0211421804, -0.179938347,3.5800849259\C,-0.1792765472,0.033807091,4.2389845577\C,- 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TOM, TOM, THE BURGLAR'S SON STOLE A MACHINE AND AWAY HE RUN THE JOB WAS NEAT, BUT TOM GOT BEAT BY THE TIME HE GOT HOME IT WAS OBSOLETE. Job cpu time: 0 days 2 hours 23 minutes 17.3 seconds. Elapsed time: 0 days 2 hours 23 minutes 33.4 seconds. File lengths (MBytes): RWF= 461 Int= 0 D2E= 0 Chk= 17 Scr= 1 Normal termination of Gaussian 16 at Wed Aug 7 15:46:20 2024.