Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/198901/Gau-1541818.inp" -scrdir="/scratch/webmo-1704971/198901/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1541819. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 21-Dec-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; ------------------------------------------ C7H14O 1-methyl-1-cyclohexanol 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 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 C 5 B8 6 A7 1 D6 0 H 9 B9 5 A8 6 D7 0 H 9 B10 5 A9 6 D8 0 H 9 B11 5 A10 6 D9 0 O 5 B12 6 A11 1 D10 0 H 13 B13 5 A12 6 D11 0 H 4 B14 3 A13 2 D12 0 H 4 B15 3 A14 2 D13 0 H 3 B16 2 A15 1 D14 0 H 3 B17 2 A16 1 D15 0 H 2 B18 1 A17 6 D16 0 H 2 B19 1 A18 6 D17 0 H 1 B20 2 A19 3 D18 0 H 1 B21 2 A20 3 D19 0 Variables: B1 1.53485 B2 1.53491 B3 1.53582 B4 1.54159 B5 1.53552 B6 1.11574 B7 1.11592 B8 1.53986 B9 1.11408 B10 1.11204 B11 1.11415 B12 1.41444 B13 0.94215 B14 1.11605 B15 1.11575 B16 1.11508 B17 1.11674 B18 1.11617 B19 1.11668 B20 1.11506 B21 1.11682 A1 110.93467 A2 110.91784 A3 112.73045 A4 110.95646 A5 110.01169 A6 108.31427 A7 112.01915 A8 110.91332 A9 112.62678 A10 111.08256 A11 107.60011 A12 107.46535 A13 108.18917 A14 110.05697 A15 109.68195 A16 109.71701 A17 109.41801 A18 109.95304 A19 109.67414 A20 109.72248 D1 56.10585 D2 -55.4157 D3 -56.13915 D4 178.58953 D5 -65.17985 D6 72.10858 D7 176.39495 D8 -63.30303 D9 57.0545 D10 -170.61812 D11 -60.52299 D12 65.2754 D13 -178.53219 D14 -65.82077 D15 177.53295 D16 64.65682 D17 -178.01954 D18 65.75024 D19 -177.53298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5349 estimate D2E/DX2 ! ! R2 R(1,6) 1.5355 estimate D2E/DX2 ! ! R3 R(1,21) 1.1151 estimate D2E/DX2 ! ! R4 R(1,22) 1.1168 estimate D2E/DX2 ! ! R5 R(2,3) 1.5349 estimate D2E/DX2 ! ! R6 R(2,19) 1.1162 estimate D2E/DX2 ! ! R7 R(2,20) 1.1167 estimate D2E/DX2 ! ! R8 R(3,4) 1.5358 estimate D2E/DX2 ! ! R9 R(3,17) 1.1151 estimate D2E/DX2 ! ! R10 R(3,18) 1.1167 estimate D2E/DX2 ! ! R11 R(4,5) 1.5416 estimate D2E/DX2 ! ! R12 R(4,15) 1.116 estimate D2E/DX2 ! ! R13 R(4,16) 1.1157 estimate D2E/DX2 ! ! R14 R(5,6) 1.5412 estimate D2E/DX2 ! ! R15 R(5,9) 1.5399 estimate D2E/DX2 ! ! R16 R(5,13) 1.4144 estimate D2E/DX2 ! ! R17 R(6,7) 1.1157 estimate D2E/DX2 ! ! R18 R(6,8) 1.1159 estimate D2E/DX2 ! ! R19 R(9,10) 1.1141 estimate D2E/DX2 ! ! R20 R(9,11) 1.112 estimate D2E/DX2 ! ! R21 R(9,12) 1.1141 estimate D2E/DX2 ! ! R22 R(13,14) 0.9422 estimate D2E/DX2 ! ! A1 A(2,1,6) 110.9565 estimate D2E/DX2 ! ! A2 A(2,1,21) 109.6741 estimate D2E/DX2 ! ! A3 A(2,1,22) 109.7225 estimate D2E/DX2 ! ! A4 A(6,1,21) 110.1283 estimate D2E/DX2 ! ! A5 A(6,1,22) 109.708 estimate D2E/DX2 ! ! A6 A(21,1,22) 106.5521 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.9347 estimate D2E/DX2 ! ! A8 A(1,2,19) 109.418 estimate D2E/DX2 ! ! A9 A(1,2,20) 109.953 estimate D2E/DX2 ! ! A10 A(3,2,19) 109.4022 estimate D2E/DX2 ! ! A11 A(3,2,20) 109.9831 estimate D2E/DX2 ! ! A12 A(19,2,20) 107.0658 estimate D2E/DX2 ! ! A13 A(2,3,4) 110.9178 estimate D2E/DX2 ! ! A14 A(2,3,17) 109.6819 estimate D2E/DX2 ! ! A15 A(2,3,18) 109.717 estimate D2E/DX2 ! ! A16 A(4,3,17) 110.174 estimate D2E/DX2 ! ! A17 A(4,3,18) 109.7576 estimate D2E/DX2 ! ! A18 A(17,3,18) 106.4927 estimate D2E/DX2 ! ! A19 A(3,4,5) 112.7305 estimate D2E/DX2 ! ! A20 A(3,4,15) 108.1892 estimate D2E/DX2 ! ! A21 A(3,4,16) 110.057 estimate D2E/DX2 ! ! A22 A(5,4,15) 109.0642 estimate D2E/DX2 ! ! A23 A(5,4,16) 109.9276 estimate D2E/DX2 ! ! A24 A(15,4,16) 106.6692 estimate D2E/DX2 ! ! A25 A(4,5,6) 110.0838 estimate D2E/DX2 ! ! A26 A(4,5,9) 112.0801 estimate D2E/DX2 ! ! A27 A(4,5,13) 107.868 estimate D2E/DX2 ! ! A28 A(6,5,9) 112.0192 estimate D2E/DX2 ! ! A29 A(6,5,13) 107.6001 estimate D2E/DX2 ! ! A30 A(9,5,13) 106.9515 estimate D2E/DX2 ! ! A31 A(1,6,5) 112.7014 estimate D2E/DX2 ! ! A32 A(1,6,7) 110.0117 estimate D2E/DX2 ! ! A33 A(1,6,8) 108.3143 estimate D2E/DX2 ! ! A34 A(5,6,7) 109.991 estimate D2E/DX2 ! ! A35 A(5,6,8) 108.958 estimate D2E/DX2 ! ! A36 A(7,6,8) 106.6623 estimate D2E/DX2 ! ! A37 A(5,9,10) 110.9133 estimate D2E/DX2 ! ! A38 A(5,9,11) 112.6268 estimate D2E/DX2 ! ! A39 A(5,9,12) 111.0826 estimate D2E/DX2 ! ! A40 A(10,9,11) 107.3202 estimate D2E/DX2 ! ! A41 A(10,9,12) 107.3782 estimate D2E/DX2 ! ! A42 A(11,9,12) 107.2702 estimate D2E/DX2 ! ! A43 A(5,13,14) 107.4653 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -56.1391 estimate D2E/DX2 ! ! D2 D(6,1,2,19) 64.6568 estimate D2E/DX2 ! ! D3 D(6,1,2,20) -178.0195 estimate D2E/DX2 ! ! D4 D(21,1,2,3) 65.7502 estimate D2E/DX2 ! ! D5 D(21,1,2,19) -173.4538 estimate D2E/DX2 ! ! D6 D(21,1,2,20) -56.1301 estimate D2E/DX2 ! ! D7 D(22,1,2,3) -177.533 estimate D2E/DX2 ! ! D8 D(22,1,2,19) -56.737 estimate D2E/DX2 ! ! D9 D(22,1,2,20) 60.5866 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 55.4449 estimate D2E/DX2 ! ! D11 D(2,1,6,7) 178.5895 estimate D2E/DX2 ! ! D12 D(2,1,6,8) -65.1799 estimate D2E/DX2 ! ! D13 D(21,1,6,5) -66.1788 estimate D2E/DX2 ! ! D14 D(21,1,6,7) 56.9658 estimate D2E/DX2 ! ! D15 D(21,1,6,8) 173.1964 estimate D2E/DX2 ! ! D16 D(22,1,6,5) 176.8473 estimate D2E/DX2 ! ! D17 D(22,1,6,7) -60.0081 estimate D2E/DX2 ! ! D18 D(22,1,6,8) 56.2225 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 56.1059 estimate D2E/DX2 ! ! D20 D(1,2,3,17) -65.8208 estimate D2E/DX2 ! ! D21 D(1,2,3,18) 177.533 estimate D2E/DX2 ! ! D22 D(19,2,3,4) -64.6995 estimate D2E/DX2 ! ! D23 D(19,2,3,17) 173.3739 estimate D2E/DX2 ! ! D24 D(19,2,3,18) 56.7276 estimate D2E/DX2 ! ! D25 D(20,2,3,4) 177.9686 estimate D2E/DX2 ! ! D26 D(20,2,3,17) 56.042 estimate D2E/DX2 ! ! D27 D(20,2,3,18) -60.6043 estimate D2E/DX2 ! ! D28 D(2,3,4,5) -55.4157 estimate D2E/DX2 ! ! D29 D(2,3,4,15) 65.2754 estimate D2E/DX2 ! ! D30 D(2,3,4,16) -178.5322 estimate D2E/DX2 ! ! D31 D(17,3,4,5) 66.223 estimate D2E/DX2 ! ! D32 D(17,3,4,15) -173.0859 estimate D2E/DX2 ! ! D33 D(17,3,4,16) -56.8935 estimate D2E/DX2 ! ! D34 D(18,3,4,5) -176.819 estimate D2E/DX2 ! ! D35 D(18,3,4,15) -56.1279 estimate D2E/DX2 ! ! D36 D(18,3,4,16) 60.0645 estimate D2E/DX2 ! ! D37 D(3,4,5,6) 53.3186 estimate D2E/DX2 ! ! D38 D(3,4,5,9) -72.0689 estimate D2E/DX2 ! ! D39 D(3,4,5,13) 170.4566 estimate D2E/DX2 ! ! D40 D(15,4,5,6) -66.8705 estimate D2E/DX2 ! ! D41 D(15,4,5,9) 167.742 estimate D2E/DX2 ! ! D42 D(15,4,5,13) 50.2674 estimate D2E/DX2 ! ! D43 D(16,4,5,6) 176.5072 estimate D2E/DX2 ! ! D44 D(16,4,5,9) 51.1197 estimate D2E/DX2 ! ! D45 D(16,4,5,13) -66.3549 estimate D2E/DX2 ! ! D46 D(4,5,6,1) -53.3136 estimate D2E/DX2 ! ! D47 D(4,5,6,7) -176.4698 estimate D2E/DX2 ! ! D48 D(4,5,6,8) 66.9417 estimate D2E/DX2 ! ! D49 D(9,5,6,1) 72.1086 estimate D2E/DX2 ! ! D50 D(9,5,6,7) -51.0475 estimate D2E/DX2 ! ! D51 D(9,5,6,8) -167.6361 estimate D2E/DX2 ! ! D52 D(13,5,6,1) -170.6181 estimate D2E/DX2 ! ! D53 D(13,5,6,7) 66.2258 estimate D2E/DX2 ! ! D54 D(13,5,6,8) -50.3628 estimate D2E/DX2 ! ! D55 D(4,5,9,10) -59.2873 estimate D2E/DX2 ! ! D56 D(4,5,9,11) 61.0147 estimate D2E/DX2 ! ! D57 D(4,5,9,12) -178.6278 estimate D2E/DX2 ! ! D58 D(6,5,9,10) 176.3949 estimate D2E/DX2 ! ! D59 D(6,5,9,11) -63.303 estimate D2E/DX2 ! ! D60 D(6,5,9,12) 57.0545 estimate D2E/DX2 ! ! D61 D(13,5,9,10) 58.7336 estimate D2E/DX2 ! ! D62 D(13,5,9,11) 179.0356 estimate D2E/DX2 ! ! D63 D(13,5,9,12) -60.6069 estimate D2E/DX2 ! ! D64 D(4,5,13,14) -179.2593 estimate D2E/DX2 ! ! D65 D(6,5,13,14) -60.523 estimate D2E/DX2 ! ! D66 D(9,5,13,14) 60.0 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= 132 maximum allowed number of steps= 132. 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 1.534852 3 6 0 1.433585 0.000000 2.083279 4 6 0 2.231571 1.190818 1.531990 5 6 0 2.241551 1.239057 -0.008814 6 6 0 0.798965 1.190742 -0.549192 7 1 0 0.810207 1.161182 -1.664484 8 1 0 0.271583 2.130487 -0.259318 9 6 0 3.123176 0.132640 -0.616875 10 1 0 4.175921 0.224085 -0.263974 11 1 0 2.772351 -0.888537 -0.350866 12 1 0 3.138148 0.197993 -1.729004 13 8 0 2.803820 2.476384 -0.400643 14 1 0 2.796611 2.504693 -1.342345 15 1 0 1.771597 2.129436 1.923114 16 1 0 3.277894 1.162034 1.918344 17 1 0 1.938006 -0.957819 1.815810 18 1 0 1.410201 0.045252 3.198859 19 1 0 -0.538954 0.904248 1.905931 20 1 0 -0.554368 -0.891310 1.915918 21 1 0 0.431238 -0.957324 -0.375409 22 1 0 -1.050333 0.045253 -0.376888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534852 0.000000 3 C 2.528876 1.534906 0.000000 4 C 2.957186 2.529420 1.535822 0.000000 5 C 2.561229 2.990438 2.562211 1.541591 0.000000 6 C 1.535521 2.529714 2.958126 2.526594 1.541232 7 H 2.185243 3.498646 3.972740 3.498371 2.189989 8 H 2.163326 2.798531 3.372978 2.816614 2.176735 9 C 3.186276 3.794964 3.187968 2.555841 1.539857 10 H 4.190252 4.552395 3.616658 2.817900 2.199332 11 H 2.932326 3.468625 2.916651 2.856800 2.219326 12 H 3.588402 4.532100 4.180698 3.527275 2.201534 13 O 3.762233 4.211891 3.765619 2.390652 1.414444 14 H 3.987030 4.729987 4.457154 3.210504 1.920476 15 H 3.372154 2.797106 2.162037 1.116046 2.178527 16 H 3.971769 3.498854 2.186093 1.115746 2.189492 17 H 2.823199 2.179959 1.115077 2.187093 2.871873 18 H 3.496200 2.181659 1.116743 2.182985 3.522142 19 H 2.177317 1.116170 2.177160 2.810295 3.392573 20 H 2.184605 1.116678 2.185040 3.499159 4.007521 21 H 1.115064 2.179801 2.822465 3.390263 2.869794 22 H 1.116822 2.181741 3.496328 3.965731 3.520958 6 7 8 9 10 6 C 0.000000 7 H 1.115740 0.000000 8 H 1.115920 1.790016 0.000000 9 C 2.554627 2.739564 3.500118 0.000000 10 H 3.524146 3.763989 4.344910 1.114079 0.000000 11 H 2.873498 3.126811 3.921317 1.112044 1.793178 12 H 2.801657 2.520159 3.756555 1.114148 1.795541 13 O 2.386291 2.702137 2.559657 2.375264 2.640869 14 H 2.519155 2.419627 2.772858 2.501916 2.875162 15 H 2.817704 3.838313 2.648218 3.502215 3.767558 16 H 3.497805 4.350417 3.836407 2.740606 2.539431 17 H 3.392192 4.227829 4.076856 2.917479 3.275769 18 H 3.966566 5.025674 4.195670 4.183509 4.435358 19 H 2.810647 3.825456 2.617047 4.513438 5.234611 20 H 3.499031 4.346730 3.813804 4.581249 5.326506 21 H 2.186233 2.508665 3.094114 2.914251 3.928205 22 H 2.182141 2.522857 2.471737 4.181316 5.230531 11 12 13 14 15 11 H 0.000000 12 H 1.792657 0.000000 13 O 3.365436 2.658455 0.000000 14 H 3.535199 2.363687 0.942155 0.000000 15 H 3.909048 4.351540 2.566263 3.443064 0.000000 16 H 3.099956 3.775189 2.707390 3.558996 1.790201 17 H 2.322804 3.916880 4.178043 4.764465 3.093598 18 H 3.915094 5.224267 4.561687 5.347290 2.470214 19 H 4.389983 5.218489 4.355001 4.923282 2.615345 20 H 4.025590 5.301576 5.290108 5.777384 3.812490 21 H 2.342252 3.239496 4.173743 4.302965 4.075274 22 H 3.935168 4.403966 4.556913 4.666897 4.194892 16 17 18 19 20 16 H 0.000000 17 H 2.509898 0.000000 18 H 2.524915 1.788170 0.000000 19 H 3.825563 3.100120 2.491735 0.000000 20 H 4.347696 2.495270 2.526385 1.795652 0.000000 21 H 4.225686 2.659284 3.839130 3.100199 2.495186 22 H 5.024822 3.839823 4.340529 2.492116 2.525883 21 22 21 H 0.000000 22 H 1.788914 0.000000 Stoichiometry C7H14O Framework group C1[X(C7H14O)] Deg. of freedom 60 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 1.266585 1.284888 0.233587 2 6 0 2.082504 0.052693 -0.180826 3 6 0 1.342241 -1.242309 0.180999 4 6 0 -0.056892 -1.269243 -0.451813 5 6 0 -0.904699 -0.037966 -0.075405 6 6 0 -0.132104 1.255687 -0.399376 7 1 0 -0.719880 2.144198 -0.067797 8 1 0 -0.018051 1.342339 -1.506065 9 6 0 -1.368438 -0.081252 1.392325 10 1 0 -1.979370 -0.991742 1.589664 11 1 0 -0.518546 -0.091004 2.109424 12 1 0 -1.999598 0.802995 1.639453 13 8 0 -2.070176 -0.052135 -0.876726 14 1 0 -2.578232 0.708321 -0.650359 15 1 0 0.062972 -1.304072 -1.560857 16 1 0 -0.591733 -2.203392 -0.158215 17 1 0 1.264694 -1.333353 1.289644 18 1 0 1.931902 -2.123730 -0.169016 19 1 0 2.263905 0.080865 -1.281797 20 1 0 3.082069 0.072609 0.316610 21 1 0 1.184109 1.324135 1.344903 22 1 0 1.801990 2.213915 -0.078729 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0360787 1.7065269 1.4877172 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 316 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 448 primitive gaussians, 316 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 418.5205329502 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 300 RedAO= T EigKep= 1.26D-05 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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) = -350.516204555 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0054 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.11569 -10.22774 -10.17119 -10.17097 -10.16990 Alpha occ. eigenvalues -- -10.16898 -10.16756 -10.16679 -1.03347 -0.83062 Alpha occ. eigenvalues -- -0.75140 -0.74401 -0.68476 -0.61659 -0.59808 Alpha occ. eigenvalues -- -0.54028 -0.50510 -0.47185 -0.45423 -0.44771 Alpha occ. eigenvalues -- -0.42145 -0.41401 -0.39497 -0.38143 -0.37708 Alpha occ. eigenvalues -- -0.35704 -0.34349 -0.33868 -0.32327 -0.32280 Alpha occ. eigenvalues -- -0.30109 -0.26986 Alpha virt. eigenvalues -- -0.00260 0.01103 0.01689 0.02167 0.03543 Alpha virt. eigenvalues -- 0.04043 0.04968 0.05285 0.05612 0.07511 Alpha virt. eigenvalues -- 0.07919 0.08342 0.08592 0.08975 0.09285 Alpha virt. eigenvalues -- 0.10191 0.10971 0.12371 0.12892 0.13191 Alpha virt. eigenvalues -- 0.13856 0.15057 0.15441 0.15954 0.16615 Alpha virt. eigenvalues -- 0.16878 0.17650 0.17778 0.19117 0.19700 Alpha virt. eigenvalues -- 0.20202 0.20503 0.21021 0.21413 0.22118 Alpha virt. eigenvalues -- 0.22961 0.23732 0.24832 0.25613 0.25947 Alpha virt. eigenvalues -- 0.26725 0.27250 0.28015 0.28463 0.29042 Alpha virt. eigenvalues -- 0.30092 0.31158 0.32301 0.32499 0.33640 Alpha virt. eigenvalues -- 0.35067 0.35539 0.36594 0.39572 0.40726 Alpha virt. eigenvalues -- 0.41469 0.43104 0.43562 0.45355 0.46889 Alpha virt. eigenvalues -- 0.47725 0.49103 0.51184 0.52286 0.53801 Alpha virt. eigenvalues -- 0.54525 0.55622 0.57373 0.57906 0.58134 Alpha virt. eigenvalues -- 0.59476 0.60332 0.61065 0.62193 0.62748 Alpha virt. eigenvalues -- 0.63218 0.63993 0.65515 0.66425 0.67259 Alpha virt. eigenvalues -- 0.67925 0.69555 0.70324 0.72034 0.72372 Alpha virt. eigenvalues -- 0.72705 0.74188 0.74695 0.77045 0.80713 Alpha virt. eigenvalues -- 0.82614 0.83884 0.84968 0.86563 0.89240 Alpha virt. eigenvalues -- 0.91102 0.91578 0.93534 0.94281 0.96774 Alpha virt. eigenvalues -- 1.01062 1.01969 1.03858 1.06470 1.08771 Alpha virt. eigenvalues -- 1.10762 1.12927 1.13324 1.14392 1.17886 Alpha virt. eigenvalues -- 1.18260 1.21373 1.22570 1.23895 1.26358 Alpha virt. eigenvalues -- 1.26828 1.27961 1.28797 1.31489 1.33420 Alpha virt. eigenvalues -- 1.33935 1.34329 1.34937 1.36800 1.37644 Alpha virt. eigenvalues -- 1.38300 1.39765 1.40659 1.42272 1.45044 Alpha virt. eigenvalues -- 1.48103 1.49656 1.53149 1.56974 1.57424 Alpha virt. eigenvalues -- 1.59399 1.67695 1.72802 1.74361 1.77438 Alpha virt. eigenvalues -- 1.78490 1.79436 1.80214 1.81987 1.83679 Alpha virt. eigenvalues -- 1.86872 1.88729 1.91980 1.93422 1.94383 Alpha virt. eigenvalues -- 2.00250 2.02926 2.06229 2.08704 2.11255 Alpha virt. eigenvalues -- 2.12144 2.14623 2.16031 2.18150 2.19019 Alpha virt. eigenvalues -- 2.20443 2.25358 2.26526 2.27683 2.30074 Alpha virt. eigenvalues -- 2.30622 2.31552 2.32907 2.33714 2.35116 Alpha virt. eigenvalues -- 2.36072 2.36730 2.39340 2.41001 2.45997 Alpha virt. eigenvalues -- 2.47867 2.49873 2.51006 2.57261 2.58062 Alpha virt. eigenvalues -- 2.63114 2.68407 2.70552 2.75273 2.76084 Alpha virt. eigenvalues -- 2.77834 2.78523 2.81061 2.82497 2.85265 Alpha virt. eigenvalues -- 2.86638 2.86848 2.90204 2.94830 2.95612 Alpha virt. eigenvalues -- 2.96653 3.01982 3.03791 3.05739 3.19235 Alpha virt. eigenvalues -- 3.23220 3.27184 3.28503 3.31129 3.33340 Alpha virt. eigenvalues -- 3.34101 3.34587 3.37052 3.37893 3.40508 Alpha virt. eigenvalues -- 3.47818 3.48668 3.51567 3.52757 3.54385 Alpha virt. eigenvalues -- 3.55442 3.58314 3.60676 3.62423 3.62844 Alpha virt. eigenvalues -- 3.63905 3.65326 3.66574 3.67122 3.70288 Alpha virt. eigenvalues -- 3.71269 3.71691 3.73077 3.76515 3.80481 Alpha virt. eigenvalues -- 3.81508 3.84917 3.90687 3.94848 3.98798 Alpha virt. eigenvalues -- 3.99370 4.00648 4.08110 4.14816 4.20292 Alpha virt. eigenvalues -- 4.20401 4.21837 4.23295 4.24681 4.26662 Alpha virt. eigenvalues -- 4.27833 4.36410 4.41919 4.48750 4.50742 Alpha virt. eigenvalues -- 4.53707 4.55833 5.20016 5.50594 5.90506 Alpha virt. eigenvalues -- 6.93352 7.04929 7.10620 7.19835 7.36347 Alpha virt. eigenvalues -- 23.80343 23.92416 23.95088 23.95396 23.99686 Alpha virt. eigenvalues -- 24.00352 24.08178 50.05815 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.472482 0.001825 0.058756 -0.066441 -0.071166 0.220576 2 C 0.001825 5.399342 0.148788 0.053810 -0.105355 0.015145 3 C 0.058756 0.148788 5.097027 0.283384 -0.032886 -0.040185 4 C -0.066441 0.053810 0.283384 5.686960 -0.212895 -0.046805 5 C -0.071166 -0.105355 -0.032886 -0.212895 5.649413 0.006857 6 C 0.220576 0.015145 -0.040185 -0.046805 0.006857 5.399409 7 H -0.049236 0.022894 -0.008449 0.010568 0.002034 0.397347 8 H -0.045766 -0.008657 0.005788 -0.022466 0.001048 0.423434 9 C -0.081378 0.011341 -0.012378 -0.079829 0.146002 0.115444 10 H 0.004613 -0.003646 -0.001905 -0.017047 -0.041439 0.016124 11 H -0.008394 0.009649 -0.002166 0.007282 -0.061250 -0.013605 12 H -0.009912 -0.000131 0.001008 0.013260 0.018078 -0.030621 13 O 0.033698 -0.008241 0.001490 -0.214456 0.241114 -0.011435 14 H 0.001765 0.002083 -0.002235 0.063911 0.041036 -0.049994 15 H -0.001282 -0.003822 -0.038289 0.399487 0.037532 -0.023653 16 H -0.004711 0.016678 -0.046733 0.395533 -0.031485 0.013899 17 H -0.010305 -0.057232 0.462855 -0.086084 0.067848 -0.012287 18 H 0.015189 -0.037235 0.409031 -0.018140 -0.026577 0.004283 19 H -0.059865 0.453588 -0.061189 -0.009735 0.027411 -0.006994 20 H -0.040190 0.408092 -0.032332 0.012759 -0.010385 0.011092 21 H 0.459973 -0.060119 -0.001150 -0.011354 0.052952 -0.080705 22 H 0.386432 -0.030826 0.012376 0.002475 -0.017981 -0.016189 7 8 9 10 11 12 1 C -0.049236 -0.045766 -0.081378 0.004613 -0.008394 -0.009912 2 C 0.022894 -0.008657 0.011341 -0.003646 0.009649 -0.000131 3 C -0.008449 0.005788 -0.012378 -0.001905 -0.002166 0.001008 4 C 0.010568 -0.022466 -0.079829 -0.017047 0.007282 0.013260 5 C 0.002034 0.001048 0.146002 -0.041439 -0.061250 0.018078 6 C 0.397347 0.423434 0.115444 0.016124 -0.013605 -0.030621 7 H 0.610980 -0.039101 -0.024931 -0.000045 0.000274 0.002230 8 H -0.039101 0.564568 0.006224 -0.000311 -0.000113 -0.000041 9 C -0.024931 0.006224 5.244734 0.423547 0.425009 0.385285 10 H -0.000045 -0.000311 0.423547 0.541256 -0.031104 -0.028344 11 H 0.000274 -0.000113 0.425009 -0.031104 0.578858 -0.032495 12 H 0.002230 -0.000041 0.385285 -0.028344 -0.032495 0.572435 13 O -0.012019 -0.009586 0.018533 -0.005687 0.012811 -0.015331 14 H 0.007083 0.000039 -0.043437 -0.000126 -0.000199 0.005044 15 H -0.000189 -0.002342 -0.006118 -0.000051 -0.000232 -0.000374 16 H -0.000275 -0.000100 0.003467 0.001954 0.000327 0.000040 17 H -0.000082 -0.000482 -0.019705 0.000089 -0.001410 -0.000172 18 H 0.000137 -0.000086 0.005251 -0.000047 0.000187 0.000027 19 H -0.000197 0.000049 -0.004523 0.000010 -0.000112 0.000011 20 H -0.000365 0.000080 0.002458 0.000006 -0.000089 0.000005 21 H -0.007125 0.006589 -0.014822 -0.000168 -0.001477 0.000330 22 H -0.004014 -0.006393 0.010395 0.000021 0.000276 -0.000045 13 14 15 16 17 18 1 C 0.033698 0.001765 -0.001282 -0.004711 -0.010305 0.015189 2 C -0.008241 0.002083 -0.003822 0.016678 -0.057232 -0.037235 3 C 0.001490 -0.002235 -0.038289 -0.046733 0.462855 0.409031 4 C -0.214456 0.063911 0.399487 0.395533 -0.086084 -0.018140 5 C 0.241114 0.041036 0.037532 -0.031485 0.067848 -0.026577 6 C -0.011435 -0.049994 -0.023653 0.013899 -0.012287 0.004283 7 H -0.012019 0.007083 -0.000189 -0.000275 -0.000082 0.000137 8 H -0.009586 0.000039 -0.002342 -0.000100 -0.000482 -0.000086 9 C 0.018533 -0.043437 -0.006118 0.003467 -0.019705 0.005251 10 H -0.005687 -0.000126 -0.000051 0.001954 0.000089 -0.000047 11 H 0.012811 -0.000199 -0.000232 0.000327 -0.001410 0.000187 12 H -0.015331 0.005044 -0.000374 0.000040 -0.000172 0.000027 13 O 8.169209 0.247225 -0.007601 0.002014 -0.001172 -0.000003 14 H 0.247225 0.487993 -0.001072 -0.000493 -0.000028 0.000037 15 H -0.007601 -0.001072 0.560361 -0.034758 0.006370 -0.007425 16 H 0.002014 -0.000493 -0.034758 0.589396 -0.007023 -0.004142 17 H -0.001172 -0.000028 0.006370 -0.007023 0.592847 -0.036536 18 H -0.000003 0.000037 -0.007425 -0.004142 -0.036536 0.602122 19 H -0.000881 0.000016 -0.000240 -0.000133 0.006990 -0.006738 20 H 0.000220 -0.000010 0.000005 -0.000335 -0.006707 -0.004817 21 H -0.001181 0.000101 -0.000494 -0.000072 -0.002235 -0.000015 22 H -0.000441 -0.000036 -0.000046 0.000137 0.000024 -0.000348 19 20 21 22 1 C -0.059865 -0.040190 0.459973 0.386432 2 C 0.453588 0.408092 -0.060119 -0.030826 3 C -0.061189 -0.032332 -0.001150 0.012376 4 C -0.009735 0.012759 -0.011354 0.002475 5 C 0.027411 -0.010385 0.052952 -0.017981 6 C -0.006994 0.011092 -0.080705 -0.016189 7 H -0.000197 -0.000365 -0.007125 -0.004014 8 H 0.000049 0.000080 0.006589 -0.006393 9 C -0.004523 0.002458 -0.014822 0.010395 10 H 0.000010 0.000006 -0.000168 0.000021 11 H -0.000112 -0.000089 -0.001477 0.000276 12 H 0.000011 0.000005 0.000330 -0.000045 13 O -0.000881 0.000220 -0.001181 -0.000441 14 H 0.000016 -0.000010 0.000101 -0.000036 15 H -0.000240 0.000005 -0.000494 -0.000046 16 H -0.000133 -0.000335 -0.000072 0.000137 17 H 0.006990 -0.006707 -0.002235 0.000024 18 H -0.006738 -0.004817 -0.000015 -0.000348 19 H 0.595577 -0.037877 0.007044 -0.006749 20 H -0.037877 0.606217 -0.006632 -0.004714 21 H 0.007044 -0.006632 0.591835 -0.036140 22 H -0.006749 -0.004714 -0.036140 0.608103 Mulliken charges: 1 1 C -0.206663 2 C -0.227972 3 C -0.200607 4 C -0.144179 5 C 0.320091 6 C -0.291139 7 H 0.092479 8 H 0.127624 9 C -0.510570 10 H 0.142300 11 H 0.117973 12 H 0.119711 13 O -0.438278 14 H 0.241297 15 H 0.124233 16 H 0.106815 17 H 0.104436 18 H 0.105846 19 H 0.104535 20 H 0.103519 21 H 0.104866 22 H 0.103685 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001887 2 C -0.019918 3 C 0.009675 4 C 0.086869 5 C 0.320091 6 C -0.071036 9 C -0.130587 13 O -0.196982 Electronic spatial extent (au): = 991.3978 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7090 Y= 0.9785 Z= 1.0701 Tot= 1.6141 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.2550 YY= -51.5181 ZZ= -54.1287 XY= -3.4715 XZ= -2.7422 YZ= -0.8944 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2877 YY= 1.4492 ZZ= -1.1614 XY= -3.4715 XZ= -2.7422 YZ= -0.8944 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.8869 YYY= -0.2674 ZZZ= -2.4459 XYY= -5.7729 XXY= 9.7273 XXZ= 3.4761 XZZ= 2.3545 YZZ= 0.3221 YYZ= -2.0793 XYZ= 2.6099 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -701.1416 YYYY= -389.5683 ZZZZ= -262.2654 XXXY= -29.3558 XXXZ= 3.5799 YYYX= -2.3475 YYYZ= -0.8309 ZZZX= 3.2843 ZZZY= -0.6276 XXYY= -176.4068 XXZZ= -170.3615 YYZZ= -109.4601 XXYZ= -7.1100 YYXZ= -0.9053 ZZXY= -1.9605 N-N= 4.185205329502D+02 E-N=-1.651968184552D+03 KE= 3.486335575786D+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 -0.010341174 -0.006550771 -0.006602377 2 6 -0.008215311 -0.005608340 0.005803204 3 6 0.001665336 -0.006093897 0.008831814 4 6 0.007344690 0.007304695 0.008669975 5 6 -0.002959065 -0.007882271 -0.003641274 6 6 -0.010194622 0.000044055 -0.004200355 7 1 0.001143831 0.000814183 0.011405139 8 1 0.008900283 -0.009197968 -0.002901558 9 6 0.006045435 -0.014341020 -0.000736369 10 1 -0.013320589 0.000913593 -0.003124478 11 1 0.003811470 0.011044764 -0.003862140 12 1 -0.001481822 0.000037688 0.011869877 13 8 0.007458112 0.014497196 0.025355818 14 1 0.000954406 0.002990693 -0.023266010 15 1 0.006287384 -0.008995336 -0.007226161 16 1 -0.011714121 0.001689657 -0.006054416 17 1 -0.005773333 0.009806700 0.003507206 18 1 0.001740037 -0.000597653 -0.013704531 19 1 0.005381502 -0.009828601 -0.003696643 20 1 0.005742649 0.011415973 -0.004078205 21 1 -0.005346479 0.009843360 0.004072195 22 1 0.012871384 -0.001306702 0.003579292 ------------------------------------------------------------------- Cartesian Forces: Max 0.025355818 RMS 0.008389610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023333651 RMS 0.004978106 Search for a local minimum. Step number 1 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00239 0.00443 0.00468 0.00570 0.01501 Eigenvalues --- 0.01812 0.02011 0.03549 0.03835 0.04137 Eigenvalues --- 0.04551 0.04727 0.04767 0.05232 0.05245 Eigenvalues --- 0.05427 0.05429 0.05768 0.06018 0.06314 Eigenvalues --- 0.06441 0.08012 0.08029 0.08034 0.08282 Eigenvalues --- 0.08289 0.08532 0.08790 0.12002 0.12123 Eigenvalues --- 0.14024 0.15270 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17092 0.20644 0.27009 0.27233 Eigenvalues --- 0.27653 0.28532 0.28723 0.28732 0.28906 Eigenvalues --- 0.31888 0.31896 0.31903 0.31955 0.31968 Eigenvalues --- 0.31981 0.31999 0.32000 0.32068 0.32070 Eigenvalues --- 0.32165 0.32172 0.32385 0.43308 0.59496 RFO step: Lambda=-1.07194109D-02 EMin= 2.38715152D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02976826 RMS(Int)= 0.00053206 Iteration 2 RMS(Cart)= 0.00061385 RMS(Int)= 0.00018719 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00018719 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90045 -0.00166 0.00000 -0.00707 -0.00703 2.89342 R2 2.90171 -0.00042 0.00000 -0.00048 -0.00051 2.90121 R3 2.10717 -0.01189 0.00000 -0.03588 -0.03588 2.07128 R4 2.11049 -0.01336 0.00000 -0.04055 -0.04055 2.06994 R5 2.90055 -0.00115 0.00000 -0.00504 -0.00503 2.89552 R6 2.10926 -0.01179 0.00000 -0.03569 -0.03569 2.07357 R7 2.11021 -0.01336 0.00000 -0.04050 -0.04050 2.06971 R8 2.90228 -0.00006 0.00000 -0.00112 -0.00110 2.90118 R9 2.10719 -0.01188 0.00000 -0.03584 -0.03584 2.07135 R10 2.11034 -0.01375 0.00000 -0.04171 -0.04171 2.06863 R11 2.91319 -0.00629 0.00000 -0.01984 -0.01989 2.89330 R12 2.10902 -0.01269 0.00000 -0.03841 -0.03841 2.07061 R13 2.10845 -0.01312 0.00000 -0.03969 -0.03969 2.06877 R14 2.91251 0.00026 0.00000 0.00215 0.00214 2.91465 R15 2.90991 -0.00278 0.00000 -0.00939 -0.00939 2.90052 R16 2.67291 0.01806 0.00000 0.04070 0.04070 2.71361 R17 2.10844 -0.01141 0.00000 -0.03450 -0.03450 2.07394 R18 2.10878 -0.01271 0.00000 -0.03844 -0.03844 2.07035 R19 2.10530 -0.01350 0.00000 -0.04061 -0.04061 2.06469 R20 2.10146 -0.01227 0.00000 -0.03666 -0.03666 2.06480 R21 2.10544 -0.01187 0.00000 -0.03571 -0.03571 2.06973 R22 1.78041 0.02333 0.00000 0.03852 0.03852 1.81894 A1 1.93656 -0.00215 0.00000 -0.00232 -0.00243 1.93412 A2 1.91417 0.00044 0.00000 -0.00460 -0.00459 1.90958 A3 1.91502 0.00113 0.00000 0.00981 0.00985 1.92487 A4 1.92210 0.00051 0.00000 0.00006 0.00010 1.92220 A5 1.91477 0.00099 0.00000 0.00447 0.00446 1.91922 A6 1.85969 -0.00084 0.00000 -0.00753 -0.00752 1.85216 A7 1.93618 0.00057 0.00000 0.00442 0.00422 1.94039 A8 1.90970 -0.00032 0.00000 -0.00683 -0.00677 1.90293 A9 1.91904 0.00014 0.00000 0.00760 0.00754 1.92658 A10 1.90943 -0.00083 0.00000 -0.00747 -0.00740 1.90203 A11 1.91957 0.00077 0.00000 0.00968 0.00962 1.92919 A12 1.86865 -0.00038 0.00000 -0.00802 -0.00799 1.86066 A13 1.93588 0.00127 0.00000 0.01261 0.01265 1.94853 A14 1.91431 -0.00094 0.00000 -0.00666 -0.00673 1.90758 A15 1.91492 0.00078 0.00000 0.00840 0.00845 1.92337 A16 1.92290 0.00018 0.00000 -0.00017 -0.00017 1.92273 A17 1.91563 -0.00117 0.00000 -0.00742 -0.00754 1.90809 A18 1.85865 -0.00018 0.00000 -0.00757 -0.00757 1.85108 A19 1.96752 0.00011 0.00000 0.00917 0.00910 1.97661 A20 1.88826 0.00199 0.00000 0.01849 0.01865 1.90691 A21 1.92086 0.00132 0.00000 0.01380 0.01380 1.93466 A22 1.90353 -0.00240 0.00000 -0.02638 -0.02652 1.87701 A23 1.91860 -0.00096 0.00000 -0.01281 -0.01288 1.90572 A24 1.86173 -0.00007 0.00000 -0.00289 -0.00340 1.85832 A25 1.92133 -0.00013 0.00000 -0.00910 -0.00913 1.91220 A26 1.95617 0.00051 0.00000 -0.01293 -0.01286 1.94331 A27 1.88265 -0.00460 0.00000 -0.04412 -0.04363 1.83903 A28 1.95510 -0.00241 0.00000 -0.00753 -0.00824 1.94686 A29 1.87798 0.00380 0.00000 0.04004 0.03959 1.91757 A30 1.86666 0.00296 0.00000 0.03574 0.03513 1.90178 A31 1.96701 0.00217 0.00000 0.02161 0.02164 1.98865 A32 1.92007 0.00039 0.00000 0.00663 0.00671 1.92678 A33 1.89044 0.00103 0.00000 0.01222 0.01241 1.90285 A34 1.91971 -0.00138 0.00000 -0.01156 -0.01180 1.90791 A35 1.90168 -0.00280 0.00000 -0.02981 -0.03001 1.87167 A36 1.86161 0.00051 0.00000 -0.00033 -0.00072 1.86089 A37 1.93580 -0.00320 0.00000 -0.01865 -0.01870 1.91710 A38 1.96571 0.00179 0.00000 0.01217 0.01223 1.97794 A39 1.93876 -0.00178 0.00000 -0.01221 -0.01228 1.92648 A40 1.87309 0.00124 0.00000 0.01060 0.01066 1.88375 A41 1.87410 0.00217 0.00000 0.00941 0.00922 1.88333 A42 1.87222 0.00001 0.00000 -0.00007 -0.00003 1.87219 A43 1.87562 0.00455 0.00000 0.02666 0.02666 1.90228 D1 -0.97981 0.00158 0.00000 0.02868 0.02865 -0.95116 D2 1.12847 0.00070 0.00000 0.01771 0.01769 1.14617 D3 -3.10703 0.00013 0.00000 0.00839 0.00837 -3.09866 D4 1.14756 0.00110 0.00000 0.02413 0.02411 1.17167 D5 -3.02734 0.00023 0.00000 0.01316 0.01316 -3.01418 D6 -0.97966 -0.00035 0.00000 0.00384 0.00383 -0.97582 D7 -3.09854 0.00099 0.00000 0.01804 0.01802 -3.08052 D8 -0.99025 0.00012 0.00000 0.00707 0.00706 -0.98319 D9 1.05744 -0.00046 0.00000 -0.00225 -0.00226 1.05517 D10 0.96770 -0.00075 0.00000 -0.01492 -0.01498 0.95272 D11 3.11698 -0.00072 0.00000 -0.00970 -0.00966 3.10731 D12 -1.13760 0.00068 0.00000 0.00050 0.00044 -1.13716 D13 -1.15504 -0.00022 0.00000 -0.00761 -0.00765 -1.16269 D14 0.99424 -0.00019 0.00000 -0.00239 -0.00234 0.99190 D15 3.02285 0.00121 0.00000 0.00780 0.00777 3.03061 D16 3.08657 -0.00008 0.00000 -0.00114 -0.00119 3.08537 D17 -1.04734 -0.00005 0.00000 0.00408 0.00412 -1.04322 D18 0.98127 0.00135 0.00000 0.01427 0.01422 0.99549 D19 0.97923 -0.00047 0.00000 -0.01947 -0.01953 0.95970 D20 -1.14879 -0.00090 0.00000 -0.02310 -0.02309 -1.17188 D21 3.09853 -0.00059 0.00000 -0.01494 -0.01489 3.08364 D22 -1.12922 0.00011 0.00000 -0.00889 -0.00894 -1.13816 D23 3.02595 -0.00032 0.00000 -0.01251 -0.01251 3.01344 D24 0.99008 -0.00001 0.00000 -0.00436 -0.00430 0.98578 D25 3.10614 0.00061 0.00000 -0.00040 -0.00044 3.10570 D26 0.97812 0.00018 0.00000 -0.00402 -0.00400 0.97412 D27 -1.05774 0.00049 0.00000 0.00414 0.00420 -1.05354 D28 -0.96719 0.00090 0.00000 0.00986 0.00997 -0.95722 D29 1.13927 -0.00067 0.00000 -0.00483 -0.00480 1.13447 D30 -3.11597 0.00110 0.00000 0.00976 0.00985 -3.10613 D31 1.15581 0.00069 0.00000 0.00976 0.00982 1.16563 D32 -3.02092 -0.00089 0.00000 -0.00492 -0.00494 -3.02586 D33 -0.99298 0.00088 0.00000 0.00966 0.00970 -0.98328 D34 -3.08607 -0.00012 0.00000 -0.00398 -0.00390 -3.08997 D35 -0.97962 -0.00170 0.00000 -0.01866 -0.01866 -0.99828 D36 1.04832 0.00007 0.00000 -0.00408 -0.00402 1.04430 D37 0.93059 -0.00175 0.00000 -0.01721 -0.01725 0.91333 D38 -1.25784 0.00112 0.00000 0.00904 0.00925 -1.24859 D39 2.97503 0.00009 0.00000 0.00034 0.00033 2.97536 D40 -1.16711 -0.00269 0.00000 -0.02835 -0.02825 -1.19536 D41 2.92765 0.00018 0.00000 -0.00209 -0.00175 2.92590 D42 0.87733 -0.00086 0.00000 -0.01079 -0.01067 0.86667 D43 3.08063 -0.00067 0.00000 -0.00231 -0.00251 3.07812 D44 0.89221 0.00220 0.00000 0.02394 0.02399 0.91620 D45 -1.15811 0.00116 0.00000 0.01525 0.01508 -1.14304 D46 -0.93050 -0.00026 0.00000 0.01091 0.01094 -0.91956 D47 -3.07998 -0.00127 0.00000 -0.00444 -0.00437 -3.08435 D48 1.16835 0.00052 0.00000 0.01976 0.01949 1.18784 D49 1.25853 -0.00146 0.00000 -0.01840 -0.01825 1.24029 D50 -0.89095 -0.00248 0.00000 -0.03375 -0.03356 -0.92451 D51 -2.92580 -0.00069 0.00000 -0.00955 -0.00970 -2.93550 D52 -2.97785 0.00314 0.00000 0.04564 0.04582 -2.93203 D53 1.15586 0.00212 0.00000 0.03029 0.03050 1.18636 D54 -0.87900 0.00391 0.00000 0.05449 0.05436 -0.82463 D55 -1.03476 0.00024 0.00000 -0.00207 -0.00191 -1.03667 D56 1.06491 0.00081 0.00000 0.00670 0.00679 1.07170 D57 -3.11764 0.00079 0.00000 0.00636 0.00639 -3.11125 D58 3.07867 0.00188 0.00000 0.02567 0.02571 3.10438 D59 -1.10485 0.00244 0.00000 0.03444 0.03440 -1.07044 D60 0.99579 0.00242 0.00000 0.03410 0.03401 1.02980 D61 1.02509 -0.00323 0.00000 -0.04077 -0.04077 0.98433 D62 3.12476 -0.00267 0.00000 -0.03200 -0.03207 3.09269 D63 -1.05779 -0.00268 0.00000 -0.03234 -0.03247 -1.09026 D64 -3.12867 0.00006 0.00000 -0.00390 -0.00380 -3.13246 D65 -1.05633 -0.00051 0.00000 -0.01672 -0.01772 -1.07405 D66 1.04720 0.00033 0.00000 0.01564 0.01654 1.06374 Item Value Threshold Converged? Maximum Force 0.023334 0.000450 NO RMS Force 0.004978 0.000300 NO Maximum Displacement 0.170801 0.001800 NO RMS Displacement 0.029906 0.001200 NO Predicted change in Energy=-5.669924D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015140 -0.013026 0.003399 2 6 0 -0.000747 -0.016298 1.534459 3 6 0 1.432979 0.005902 2.074563 4 6 0 2.232229 1.189170 1.510614 5 6 0 2.241574 1.237738 -0.019655 6 6 0 0.793865 1.169866 -0.547311 7 1 0 0.808133 1.145747 -1.644436 8 1 0 0.299704 2.104752 -0.260802 9 6 0 3.109420 0.117211 -0.608849 10 1 0 4.135800 0.213879 -0.246980 11 1 0 2.755385 -0.884279 -0.352827 12 1 0 3.129865 0.185297 -1.701792 13 8 0 2.824878 2.505911 -0.356611 14 1 0 2.848733 2.595076 -1.314717 15 1 0 1.791221 2.126341 1.868140 16 1 0 3.263914 1.172136 1.876404 17 1 0 1.929097 -0.938850 1.824018 18 1 0 1.424277 0.062761 3.167721 19 1 0 -0.533241 0.871099 1.899160 20 1 0 -0.542787 -0.886766 1.919216 21 1 0 0.398669 -0.958062 -0.366803 22 1 0 -1.045056 0.033707 -0.366622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531132 0.000000 3 C 2.527276 1.532244 0.000000 4 C 2.961020 2.537696 1.535240 0.000000 5 C 2.580252 3.002645 2.560663 1.531067 0.000000 6 C 1.535254 2.524314 2.938963 2.510840 1.542364 7 H 2.176211 3.479945 3.939624 3.461831 2.168670 8 H 2.157292 2.795011 3.338175 2.776843 2.140263 9 C 3.186642 3.779515 3.165998 2.531932 1.534891 10 H 4.164671 4.509715 3.569042 2.768377 2.165193 11 H 2.926053 3.451304 2.904032 2.836422 2.208611 12 H 3.583024 4.507182 4.143966 3.483254 2.174001 13 O 3.813181 4.233420 3.754735 2.360417 1.435983 14 H 4.091625 4.801731 4.493930 3.215454 1.971851 15 H 3.364088 2.813076 2.160373 1.095720 2.134526 16 H 3.957897 3.491033 2.179838 1.094745 2.155115 17 H 2.819905 2.158528 1.096112 2.172229 2.869548 18 H 3.477154 2.168982 1.094670 2.160460 3.493981 19 H 2.154998 1.097284 2.155308 2.810687 3.393504 20 H 2.170758 1.095244 2.173624 3.489582 4.003174 21 H 1.096075 2.158993 2.821221 3.390758 2.887620 22 H 1.095366 2.169607 3.478622 3.949646 3.517387 6 7 8 9 10 6 C 0.000000 7 H 1.097483 0.000000 8 H 1.095580 1.758588 0.000000 9 C 2.544340 2.725115 3.459185 0.000000 10 H 3.488931 3.727550 4.276824 1.092588 0.000000 11 H 2.846909 3.095327 3.869514 1.092643 1.767117 12 H 2.785515 2.513204 3.710872 1.095253 1.768954 13 O 2.438523 2.752417 2.558635 2.418776 2.642716 14 H 2.615840 2.524544 2.801554 2.589599 2.909760 15 H 2.782799 3.777065 2.599517 3.451047 3.691652 16 H 3.460569 4.292770 3.771467 2.704295 2.487408 17 H 3.370257 4.199081 4.032978 2.902975 3.238419 18 H 3.927411 4.970850 4.145981 4.135837 4.362955 19 H 2.799231 3.798920 2.623191 4.486361 5.180522 20 H 3.478525 4.319226 3.796242 4.553867 5.271908 21 H 2.171829 2.495200 3.066245 2.926256 3.918412 22 H 2.169133 2.510727 2.471599 4.162369 5.185368 11 12 13 14 15 11 H 0.000000 12 H 1.761798 0.000000 13 O 3.390904 2.699588 0.000000 14 H 3.611074 2.456807 0.962541 0.000000 15 H 3.863436 4.278321 2.482345 3.386536 0.000000 16 H 3.075209 3.714203 2.637814 3.518577 1.754822 17 H 2.329030 3.890615 4.174200 4.815187 3.068607 18 H 3.881107 5.161027 4.511273 5.341717 2.466155 19 H 4.355210 5.182232 4.363265 4.973817 2.641916 20 H 4.005012 5.267769 5.294414 5.838147 3.811695 21 H 2.357912 3.247907 4.229150 4.418840 4.055578 22 H 3.909762 4.385843 4.592197 4.756163 4.173457 16 17 18 19 20 16 H 0.000000 17 H 2.498147 0.000000 18 H 2.506487 1.750316 0.000000 19 H 3.809137 3.056906 2.468711 0.000000 20 H 4.328035 2.474265 2.515891 1.758006 0.000000 21 H 4.216556 2.672504 3.819268 3.057593 2.473319 22 H 4.989429 3.819732 4.311615 2.469200 2.514876 21 22 21 H 0.000000 22 H 1.751556 0.000000 Stoichiometry C7H14O Framework group C1[X(C7H14O)] Deg. of freedom 60 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 1.313224 1.269542 0.193834 2 6 0 2.085789 0.006691 -0.196955 3 6 0 1.308760 -1.257712 0.184204 4 6 0 -0.103418 -1.257582 -0.418054 5 6 0 -0.913631 -0.009135 -0.058746 6 6 0 -0.099117 1.253234 -0.407856 7 1 0 -0.658448 2.144164 -0.095027 8 1 0 -0.022663 1.298610 -1.499822 9 6 0 -1.331105 -0.020048 1.418240 10 1 0 -1.937094 -0.905171 1.625802 11 1 0 -0.483285 -0.023626 2.107484 12 1 0 -1.935116 0.863611 1.650395 13 8 0 -2.091889 -0.071520 -0.877198 14 1 0 -2.639228 0.699623 -0.697632 15 1 0 -0.030414 -1.300873 -1.510482 16 1 0 -0.659073 -2.148585 -0.108494 17 1 0 1.253770 -1.333648 1.276299 18 1 0 1.846990 -2.148689 -0.154576 19 1 0 2.251828 0.010121 -1.281598 20 1 0 3.075890 0.004947 0.271296 21 1 0 1.257137 1.338835 1.286278 22 1 0 1.851800 2.162900 -0.140341 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0498524 1.7005143 1.4891332 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 316 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 448 primitive gaussians, 316 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 419.3200855583 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 300 RedAO= T EigKep= 1.25D-05 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198901/Gau-1541819.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999874 0.010965 -0.006057 0.009706 Ang= 1.82 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) = -350.521668745 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000450588 -0.000439545 -0.000218139 2 6 -0.000712455 0.000050541 0.000879607 3 6 0.000425605 -0.000279087 0.000833019 4 6 0.000317599 0.000973907 0.003046897 5 6 -0.002072380 -0.006193469 -0.000647018 6 6 -0.000880298 0.001759846 -0.001877705 7 1 0.000033676 -0.000164319 0.000570767 8 1 0.000375490 -0.000090702 -0.000095336 9 6 0.002123165 0.000244564 -0.001558145 10 1 -0.000403959 0.000302727 -0.000065788 11 1 -0.000829637 0.001660777 0.000193270 12 1 -0.000099524 -0.000015072 0.000239130 13 8 0.000154601 0.001377253 0.002289119 14 1 -0.000043695 -0.000387909 -0.002003852 15 1 0.000180540 -0.000320873 -0.000471850 16 1 -0.000646056 -0.000112821 -0.000346566 17 1 0.000065844 0.000397762 0.000219231 18 1 0.000073133 0.000143564 -0.000661169 19 1 -0.000150024 -0.000453387 -0.000002016 20 1 0.000677073 0.000540050 -0.000197964 21 1 -0.000194756 0.000354618 -0.000078528 22 1 0.001155469 0.000651576 -0.000046966 ------------------------------------------------------------------- Cartesian Forces: Max 0.006193469 RMS 0.001172032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002176111 RMS 0.000513147 Search for a local minimum. Step number 2 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.46D-03 DEPred=-5.67D-03 R= 9.64D-01 TightC=F SS= 1.41D+00 RLast= 2.37D-01 DXNew= 5.0454D-01 7.1077D-01 Trust test= 9.64D-01 RLast= 2.37D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00239 0.00438 0.00460 0.00559 0.01501 Eigenvalues --- 0.01787 0.02004 0.03482 0.03752 0.04052 Eigenvalues --- 0.04665 0.04719 0.04785 0.05219 0.05229 Eigenvalues --- 0.05399 0.05578 0.05742 0.06059 0.06455 Eigenvalues --- 0.06602 0.08024 0.08067 0.08158 0.08386 Eigenvalues --- 0.08438 0.08597 0.08922 0.12052 0.12201 Eigenvalues --- 0.13984 0.15266 0.15910 0.16000 0.16000 Eigenvalues --- 0.16198 0.17321 0.20636 0.27033 0.27332 Eigenvalues --- 0.27642 0.28352 0.28664 0.28738 0.28877 Eigenvalues --- 0.31151 0.31898 0.31900 0.31960 0.31964 Eigenvalues --- 0.31980 0.31999 0.32009 0.32069 0.32083 Eigenvalues --- 0.32168 0.32180 0.32431 0.43080 0.58705 RFO step: Lambda=-3.08586488D-04 EMin= 2.38714777D-03 Quartic linear search produced a step of 0.01440. Iteration 1 RMS(Cart)= 0.01146221 RMS(Int)= 0.00006890 Iteration 2 RMS(Cart)= 0.00009386 RMS(Int)= 0.00002941 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002941 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89342 0.00108 -0.00010 0.00403 0.00390 2.89732 R2 2.90121 -0.00065 -0.00001 -0.00235 -0.00235 2.89886 R3 2.07128 -0.00035 -0.00052 -0.00161 -0.00213 2.06916 R4 2.06994 -0.00104 -0.00058 -0.00387 -0.00445 2.06549 R5 2.89552 0.00003 -0.00007 0.00117 0.00106 2.89659 R6 2.07357 -0.00029 -0.00051 -0.00142 -0.00193 2.07163 R7 2.06971 -0.00083 -0.00058 -0.00321 -0.00379 2.06592 R8 2.90118 -0.00078 -0.00002 -0.00269 -0.00271 2.89847 R9 2.07135 -0.00036 -0.00052 -0.00164 -0.00216 2.06919 R10 2.06863 -0.00065 -0.00060 -0.00265 -0.00325 2.06538 R11 2.89330 0.00218 -0.00029 0.00716 0.00690 2.90020 R12 2.07061 -0.00050 -0.00055 -0.00212 -0.00267 2.06794 R13 2.06877 -0.00072 -0.00057 -0.00283 -0.00340 2.06536 R14 2.91465 -0.00046 0.00003 -0.00274 -0.00268 2.91197 R15 2.90052 -0.00069 -0.00014 -0.00259 -0.00272 2.89780 R16 2.71361 0.00085 0.00059 0.00256 0.00314 2.71676 R17 2.07394 -0.00057 -0.00050 -0.00227 -0.00276 2.07118 R18 2.07035 -0.00027 -0.00055 -0.00139 -0.00194 2.06840 R19 2.06469 -0.00037 -0.00058 -0.00174 -0.00232 2.06237 R20 2.06480 -0.00121 -0.00053 -0.00428 -0.00481 2.05999 R21 2.06973 -0.00024 -0.00051 -0.00125 -0.00177 2.06796 R22 1.81894 0.00196 0.00055 0.00388 0.00443 1.82337 A1 1.93412 0.00058 -0.00004 0.00622 0.00617 1.94029 A2 1.90958 0.00006 -0.00007 0.00208 0.00202 1.91161 A3 1.92487 0.00006 0.00014 0.00101 0.00116 1.92602 A4 1.92220 -0.00016 0.00000 -0.00046 -0.00050 1.92170 A5 1.91922 -0.00074 0.00006 -0.00930 -0.00923 1.91000 A6 1.85216 0.00017 -0.00011 0.00021 0.00009 1.85225 A7 1.94039 0.00017 0.00006 0.00345 0.00350 1.94390 A8 1.90293 -0.00018 -0.00010 0.00084 0.00073 1.90366 A9 1.92658 0.00019 0.00011 -0.00089 -0.00077 1.92581 A10 1.90203 0.00013 -0.00011 0.00231 0.00219 1.90421 A11 1.92919 -0.00029 0.00014 -0.00432 -0.00417 1.92502 A12 1.86066 -0.00002 -0.00012 -0.00149 -0.00160 1.85906 A13 1.94853 -0.00044 0.00018 -0.00041 -0.00027 1.94826 A14 1.90758 0.00029 -0.00010 0.00231 0.00225 1.90983 A15 1.92337 0.00021 0.00012 0.00079 0.00091 1.92429 A16 1.92273 -0.00014 -0.00000 -0.00130 -0.00130 1.92143 A17 1.90809 0.00018 -0.00011 -0.00132 -0.00141 1.90668 A18 1.85108 -0.00007 -0.00011 -0.00006 -0.00018 1.85090 A19 1.97661 -0.00004 0.00013 0.00226 0.00244 1.97905 A20 1.90691 0.00034 0.00027 0.00068 0.00093 1.90784 A21 1.93466 -0.00015 0.00020 0.00047 0.00066 1.93532 A22 1.87701 -0.00029 -0.00038 -0.00427 -0.00465 1.87235 A23 1.90572 0.00008 -0.00019 -0.00041 -0.00063 1.90509 A24 1.85832 0.00007 -0.00005 0.00107 0.00101 1.85934 A25 1.91220 0.00026 -0.00013 0.00566 0.00544 1.91763 A26 1.94331 0.00056 -0.00019 0.01283 0.01253 1.95584 A27 1.83903 -0.00038 -0.00063 -0.01000 -0.01060 1.82843 A28 1.94686 0.00027 -0.00012 0.00695 0.00664 1.95350 A29 1.91757 -0.00046 0.00057 -0.00951 -0.00893 1.90864 A30 1.90178 -0.00031 0.00051 -0.00728 -0.00670 1.89508 A31 1.98865 -0.00089 0.00031 -0.00639 -0.00606 1.98260 A32 1.92678 0.00041 0.00010 0.00094 0.00102 1.92780 A33 1.90285 0.00023 0.00018 0.00367 0.00384 1.90669 A34 1.90791 0.00019 -0.00017 0.00118 0.00098 1.90889 A35 1.87167 0.00019 -0.00043 -0.00090 -0.00132 1.87035 A36 1.86089 -0.00009 -0.00001 0.00200 0.00199 1.86288 A37 1.91710 -0.00002 -0.00027 0.00077 0.00049 1.91759 A38 1.97794 -0.00199 0.00018 -0.01368 -0.01352 1.96442 A39 1.92648 0.00031 -0.00018 0.00194 0.00176 1.92823 A40 1.88375 0.00102 0.00015 0.00629 0.00643 1.89018 A41 1.88333 0.00012 0.00013 0.00345 0.00357 1.88690 A42 1.87219 0.00066 -0.00000 0.00207 0.00205 1.87424 A43 1.90228 -0.00102 0.00038 -0.00608 -0.00570 1.89658 D1 -0.95116 -0.00028 0.00041 0.00356 0.00399 -0.94717 D2 1.14617 -0.00013 0.00025 0.00913 0.00939 1.15556 D3 -3.09866 -0.00016 0.00012 0.00731 0.00744 -3.09122 D4 1.17167 -0.00005 0.00035 0.00839 0.00876 1.18043 D5 -3.01418 0.00009 0.00019 0.01395 0.01415 -3.00003 D6 -0.97582 0.00007 0.00006 0.01214 0.01220 -0.96362 D7 -3.08052 0.00023 0.00026 0.01045 0.01073 -3.06979 D8 -0.98319 0.00037 0.00010 0.01601 0.01612 -0.96707 D9 1.05517 0.00035 -0.00003 0.01420 0.01417 1.06934 D10 0.95272 0.00020 -0.00022 -0.00301 -0.00319 0.94953 D11 3.10731 0.00011 -0.00014 -0.00545 -0.00557 3.10175 D12 -1.13716 0.00037 0.00001 -0.00031 -0.00028 -1.13744 D13 -1.16269 -0.00016 -0.00011 -0.00941 -0.00949 -1.17218 D14 0.99190 -0.00025 -0.00003 -0.01184 -0.01187 0.98003 D15 3.03061 0.00001 0.00011 -0.00670 -0.00658 3.02403 D16 3.08537 0.00016 -0.00002 -0.00389 -0.00389 3.08148 D17 -1.04322 0.00007 0.00006 -0.00632 -0.00627 -1.04949 D18 0.99549 0.00033 0.00020 -0.00118 -0.00099 0.99450 D19 0.95970 -0.00032 -0.00028 -0.01113 -0.01141 0.94829 D20 -1.17188 -0.00005 -0.00033 -0.01080 -0.01114 -1.18302 D21 3.08364 -0.00025 -0.00021 -0.01253 -0.01276 3.07089 D22 -1.13816 -0.00028 -0.00013 -0.01582 -0.01595 -1.15411 D23 3.01344 -0.00001 -0.00018 -0.01550 -0.01567 2.99776 D24 0.98578 -0.00021 -0.00006 -0.01722 -0.01729 0.96849 D25 3.10570 -0.00016 -0.00001 -0.01290 -0.01290 3.09280 D26 0.97412 0.00010 -0.00006 -0.01258 -0.01263 0.96149 D27 -1.05354 -0.00009 0.00006 -0.01430 -0.01425 -1.06779 D28 -0.95722 0.00013 0.00014 0.01040 0.01051 -0.94671 D29 1.13447 -0.00002 -0.00007 0.00693 0.00684 1.14131 D30 -3.10613 0.00018 0.00014 0.00892 0.00904 -3.09709 D31 1.16563 0.00011 0.00014 0.01216 0.01228 1.17791 D32 -3.02586 -0.00005 -0.00007 0.00869 0.00861 -3.01725 D33 -0.98328 0.00015 0.00014 0.01068 0.01081 -0.97247 D34 -3.08997 0.00004 -0.00006 0.01058 0.01051 -3.07946 D35 -0.99828 -0.00012 -0.00027 0.00711 0.00684 -0.99144 D36 1.04430 0.00008 -0.00006 0.00910 0.00904 1.05334 D37 0.91333 0.00073 -0.00025 -0.00102 -0.00127 0.91207 D38 -1.24859 -0.00019 0.00013 -0.02275 -0.02266 -1.27125 D39 2.97536 0.00011 0.00000 -0.01484 -0.01483 2.96053 D40 -1.19536 0.00053 -0.00041 -0.00035 -0.00075 -1.19611 D41 2.92590 -0.00039 -0.00003 -0.02208 -0.02214 2.90376 D42 0.86667 -0.00009 -0.00015 -0.01417 -0.01431 0.85235 D43 3.07812 0.00057 -0.00004 0.00088 0.00085 3.07897 D44 0.91620 -0.00035 0.00035 -0.02085 -0.02054 0.89566 D45 -1.14304 -0.00005 0.00022 -0.01294 -0.01271 -1.15575 D46 -0.91956 -0.00029 0.00016 0.00204 0.00218 -0.91738 D47 -3.08435 -0.00032 -0.00006 0.00452 0.00445 -3.07990 D48 1.18784 -0.00041 0.00028 0.00204 0.00233 1.19017 D49 1.24029 0.00081 -0.00026 0.02727 0.02699 1.26728 D50 -0.92451 0.00077 -0.00048 0.02975 0.02927 -0.89524 D51 -2.93550 0.00068 -0.00014 0.02727 0.02714 -2.90836 D52 -2.93203 0.00029 0.00066 0.01622 0.01686 -2.91517 D53 1.18636 0.00025 0.00044 0.01870 0.01914 1.20549 D54 -0.82463 0.00016 0.00078 0.01623 0.01701 -0.80762 D55 -1.03667 0.00056 -0.00003 0.01871 0.01874 -1.01793 D56 1.07170 0.00051 0.00010 0.01806 0.01821 1.08991 D57 -3.11125 0.00023 0.00009 0.01278 0.01293 -3.09832 D58 3.10438 -0.00037 0.00037 -0.00284 -0.00252 3.10185 D59 -1.07044 -0.00042 0.00050 -0.00349 -0.00305 -1.07349 D60 1.02980 -0.00070 0.00049 -0.00877 -0.00833 1.02146 D61 0.98433 0.00024 -0.00059 0.00950 0.00891 0.99323 D62 3.09269 0.00019 -0.00046 0.00885 0.00838 3.10107 D63 -1.09026 -0.00009 -0.00047 0.00357 0.00310 -1.08716 D64 -3.13246 0.00005 -0.00005 -0.00290 -0.00299 -3.13545 D65 -1.07405 -0.00009 -0.00026 -0.00657 -0.00680 -1.08085 D66 1.06374 -0.00024 0.00024 -0.00873 -0.00849 1.05525 Item Value Threshold Converged? Maximum Force 0.002176 0.000450 NO RMS Force 0.000513 0.000300 NO Maximum Displacement 0.048846 0.001800 NO RMS Displacement 0.011446 0.001200 NO Predicted change in Energy=-1.584789D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016112 -0.011893 0.006115 2 6 0 -0.003777 -0.014962 1.539255 3 6 0 1.427823 0.007944 2.086515 4 6 0 2.233075 1.181245 1.514250 5 6 0 2.239986 1.224773 -0.019836 6 6 0 0.795139 1.164322 -0.552079 7 1 0 0.812291 1.132178 -1.647494 8 1 0 0.308157 2.103684 -0.271919 9 6 0 3.119135 0.122799 -0.623341 10 1 0 4.141946 0.221214 -0.255593 11 1 0 2.762224 -0.877737 -0.378675 12 1 0 3.140555 0.204620 -1.714385 13 8 0 2.815506 2.500800 -0.347490 14 1 0 2.841853 2.590245 -1.307860 15 1 0 1.799035 2.122882 1.864163 16 1 0 3.263832 1.160125 1.877041 17 1 0 1.923389 -0.939324 1.849754 18 1 0 1.414884 0.077847 3.177153 19 1 0 -0.541317 0.868281 1.903566 20 1 0 -0.542109 -0.886153 1.921870 21 1 0 0.389617 -0.958751 -0.365044 22 1 0 -1.042359 0.045172 -0.365681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533193 0.000000 3 C 2.532471 1.532807 0.000000 4 C 2.959205 2.536739 1.533804 0.000000 5 C 2.572935 3.000364 2.564566 1.534718 0.000000 6 C 1.534011 2.530347 2.949521 2.517470 1.540947 7 H 2.174758 3.483858 3.947861 3.466649 2.167062 8 H 2.158268 2.804696 3.347834 2.783271 2.137287 9 C 3.200646 3.801103 3.196412 2.544544 1.533450 10 H 4.172802 4.523747 3.591298 2.774490 2.163368 11 H 2.935456 3.474708 2.939765 2.846501 2.195915 12 H 3.601604 4.530035 4.173605 3.493050 2.173300 13 O 3.802199 4.223413 3.750250 2.355106 1.437645 14 H 4.082354 4.794871 4.493278 3.212506 1.971234 15 H 3.362197 2.815329 2.158751 1.094308 2.133187 16 H 3.953736 3.488868 2.177690 1.092943 2.156521 17 H 2.832101 2.159820 1.094969 2.169166 2.877310 18 H 3.480127 2.168853 1.092952 2.156889 3.495278 19 H 2.156587 1.096262 2.156655 2.819000 3.400325 20 H 2.170512 1.093238 2.169597 3.484528 3.995784 21 H 1.094950 2.161447 2.832405 3.392590 2.882848 22 H 1.093009 2.170495 3.480869 3.943763 3.504976 6 7 8 9 10 6 C 0.000000 7 H 1.096021 0.000000 8 H 1.094552 1.757891 0.000000 9 C 2.547706 2.718321 3.456733 0.000000 10 H 3.489766 3.722075 4.271053 1.091359 0.000000 11 H 2.840685 3.074393 3.862992 1.090100 1.768184 12 H 2.788002 2.507120 3.702652 1.094318 1.769501 13 O 2.431031 2.752455 2.539726 2.413125 2.639014 14 H 2.606434 2.521990 2.780203 2.575605 2.899968 15 H 2.786551 3.779800 2.604982 3.454080 3.687674 16 H 3.463392 4.293389 3.774169 2.710884 2.490134 17 H 3.386306 4.213834 4.046031 2.945184 3.271289 18 H 3.933406 4.975133 4.150296 4.165363 4.386475 19 H 2.811396 3.809452 2.642076 4.509979 5.197462 20 H 3.480389 4.318382 3.804575 4.571739 5.282801 21 H 2.169531 2.489038 3.064933 2.947328 3.935006 22 H 2.159546 2.502869 2.463769 4.170186 5.188461 11 12 13 14 15 11 H 0.000000 12 H 1.760327 0.000000 13 O 3.379100 2.691932 0.000000 14 H 3.591187 2.438379 0.964887 0.000000 15 H 3.868044 4.276144 2.463217 3.371591 0.000000 16 H 3.081030 3.718405 2.635705 3.516661 1.752911 17 H 2.381876 3.936139 4.178301 4.824102 3.064764 18 H 3.920762 5.188560 4.500616 5.335141 2.460424 19 H 4.378422 5.204441 4.358971 4.972350 2.655716 20 H 4.026313 5.289060 5.281574 5.828182 3.812949 21 H 2.374029 3.277471 4.225368 4.415624 4.056142 22 H 3.914942 4.397863 4.573134 4.738375 4.166845 16 17 18 19 20 16 H 0.000000 17 H 2.491028 0.000000 18 H 2.506038 1.747913 0.000000 19 H 3.816417 3.056977 2.464453 0.000000 20 H 4.321395 2.467125 2.516913 1.754530 0.000000 21 H 4.216361 2.694098 3.830518 3.057986 2.470498 22 H 4.981586 3.830540 4.311702 2.465367 2.520021 21 22 21 H 0.000000 22 H 1.748832 0.000000 Stoichiometry C7H14O Framework group C1[X(C7H14O)] Deg. of freedom 60 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 1.305692 1.275533 0.190621 2 6 0 2.088736 0.013364 -0.189448 3 6 0 1.320195 -1.256896 0.191710 4 6 0 -0.092578 -1.263453 -0.405436 5 6 0 -0.908458 -0.011999 -0.053920 6 6 0 -0.105507 1.253979 -0.410414 7 1 0 -0.668271 2.141251 -0.098472 8 1 0 -0.033451 1.294079 -1.501855 9 6 0 -1.358452 -0.010804 1.412018 10 1 0 -1.956762 -0.900203 1.617103 11 1 0 -0.518837 0.004651 2.107090 12 1 0 -1.973785 0.869207 1.622919 13 8 0 -2.074760 -0.088013 -0.891048 14 1 0 -2.629748 0.682108 -0.718105 15 1 0 -0.024057 -1.310881 -1.496566 16 1 0 -0.644970 -2.152065 -0.089593 17 1 0 1.267868 -1.337367 1.282464 18 1 0 1.860298 -2.143083 -0.151080 19 1 0 2.266398 0.014208 -1.271218 20 1 0 3.072629 0.018653 0.287098 21 1 0 1.249157 1.356666 1.281096 22 1 0 1.833849 2.168537 -0.153273 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0431612 1.7001375 1.4865039 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 316 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 448 primitive gaussians, 316 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 419.1943194671 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 300 RedAO= T EigKep= 1.27D-05 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198901/Gau-1541819.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999988 0.003150 0.003066 -0.002270 Ang= 0.57 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) = -350.521800808 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000271066 0.000042927 0.000293178 2 6 0.000167620 0.000238786 -0.000196468 3 6 0.000169663 0.000214887 -0.000545548 4 6 -0.000462508 -0.000356994 0.000436950 5 6 -0.000564666 -0.001624311 -0.000415012 6 6 0.000251315 0.000069456 0.000434315 7 1 -0.000032831 -0.000175939 -0.000228481 8 1 -0.000022657 0.000192292 0.000148540 9 6 0.000042202 0.000473685 0.000338894 10 1 0.000170223 0.000073560 0.000109025 11 1 -0.000458404 -0.000661306 0.000296455 12 1 -0.000141239 0.000138002 -0.000162002 13 8 0.000832672 0.002224430 -0.000706472 14 1 0.000141406 -0.000124294 0.000286529 15 1 -0.000126885 0.000318556 -0.000255686 16 1 0.000379474 -0.000078432 -0.000068506 17 1 0.000205178 -0.000426379 -0.000211982 18 1 -0.000144070 0.000015135 0.000443395 19 1 -0.000143550 0.000231849 0.000064733 20 1 -0.000181197 -0.000438280 -0.000002255 21 1 0.000222606 -0.000319539 -0.000071232 22 1 -0.000575418 -0.000028092 0.000011631 ------------------------------------------------------------------- Cartesian Forces: Max 0.002224430 RMS 0.000456968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002348768 RMS 0.000269629 Search for a local minimum. Step number 3 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.32D-04 DEPred=-1.58D-04 R= 8.33D-01 TightC=F SS= 1.41D+00 RLast= 1.09D-01 DXNew= 8.4853D-01 3.2693D-01 Trust test= 8.33D-01 RLast= 1.09D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00239 0.00446 0.00459 0.00577 0.01481 Eigenvalues --- 0.01789 0.02029 0.03548 0.03762 0.04075 Eigenvalues --- 0.04588 0.04718 0.04784 0.05231 0.05315 Eigenvalues --- 0.05392 0.05543 0.05730 0.06085 0.06494 Eigenvalues --- 0.06821 0.08060 0.08120 0.08161 0.08356 Eigenvalues --- 0.08477 0.08622 0.08950 0.12073 0.12157 Eigenvalues --- 0.14064 0.15015 0.15475 0.16000 0.16017 Eigenvalues --- 0.16156 0.17311 0.20654 0.26872 0.27132 Eigenvalues --- 0.27663 0.28085 0.28728 0.28869 0.29147 Eigenvalues --- 0.31834 0.31898 0.31907 0.31961 0.31966 Eigenvalues --- 0.31979 0.32000 0.32008 0.32070 0.32158 Eigenvalues --- 0.32168 0.32376 0.33015 0.44233 0.59165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.27901535D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.84424 0.15576 Iteration 1 RMS(Cart)= 0.00744933 RMS(Int)= 0.00002064 Iteration 2 RMS(Cart)= 0.00002833 RMS(Int)= 0.00000604 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000604 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89732 -0.00032 -0.00061 0.00051 -0.00009 2.89723 R2 2.89886 0.00026 0.00037 0.00030 0.00067 2.89953 R3 2.06916 0.00038 0.00033 0.00048 0.00081 2.06996 R4 2.06549 0.00054 0.00069 0.00027 0.00097 2.06645 R5 2.89659 0.00001 -0.00017 0.00054 0.00038 2.89697 R6 2.07163 0.00028 0.00030 0.00026 0.00056 2.07219 R7 2.06592 0.00044 0.00059 0.00018 0.00077 2.06669 R8 2.89847 0.00002 0.00042 -0.00084 -0.00042 2.89805 R9 2.06919 0.00051 0.00034 0.00081 0.00114 2.07034 R10 2.06538 0.00045 0.00051 0.00036 0.00086 2.06624 R11 2.90020 -0.00001 -0.00107 0.00145 0.00037 2.90056 R12 2.06794 0.00024 0.00042 -0.00004 0.00037 2.06831 R13 2.06536 0.00034 0.00053 0.00001 0.00054 2.06591 R14 2.91197 -0.00012 0.00042 -0.00131 -0.00090 2.91107 R15 2.89780 -0.00046 0.00042 -0.00215 -0.00173 2.89607 R16 2.71676 0.00235 -0.00049 0.00555 0.00506 2.72182 R17 2.07118 0.00023 0.00043 -0.00010 0.00033 2.07151 R18 2.06840 0.00021 0.00030 0.00007 0.00038 2.06878 R19 2.06237 0.00020 0.00036 -0.00006 0.00030 2.06267 R20 2.05999 0.00083 0.00075 0.00093 0.00168 2.06167 R21 2.06796 0.00017 0.00028 -0.00001 0.00027 2.06823 R22 1.82337 -0.00029 -0.00069 0.00075 0.00006 1.82343 A1 1.94029 0.00009 -0.00096 0.00213 0.00117 1.94146 A2 1.91161 -0.00004 -0.00031 -0.00013 -0.00045 1.91116 A3 1.92602 -0.00017 -0.00018 -0.00093 -0.00111 1.92492 A4 1.92170 -0.00008 0.00008 -0.00075 -0.00067 1.92103 A5 1.91000 0.00014 0.00144 -0.00100 0.00044 1.91044 A6 1.85225 0.00005 -0.00001 0.00058 0.00057 1.85282 A7 1.94390 -0.00009 -0.00055 0.00091 0.00036 1.94425 A8 1.90366 0.00005 -0.00011 0.00037 0.00026 1.90392 A9 1.92581 -0.00009 0.00012 -0.00156 -0.00144 1.92438 A10 1.90421 0.00003 -0.00034 0.00105 0.00071 1.90493 A11 1.92502 0.00008 0.00065 -0.00103 -0.00038 1.92464 A12 1.85906 0.00003 0.00025 0.00027 0.00052 1.85958 A13 1.94826 0.00011 0.00004 -0.00030 -0.00026 1.94800 A14 1.90983 -0.00002 -0.00035 0.00042 0.00006 1.90989 A15 1.92429 -0.00015 -0.00014 -0.00071 -0.00085 1.92343 A16 1.92143 -0.00006 0.00020 -0.00056 -0.00036 1.92107 A17 1.90668 0.00006 0.00022 0.00051 0.00073 1.90741 A18 1.85090 0.00006 0.00003 0.00070 0.00072 1.85163 A19 1.97905 -0.00009 -0.00038 -0.00179 -0.00219 1.97686 A20 1.90784 0.00028 -0.00015 0.00327 0.00313 1.91097 A21 1.93532 0.00001 -0.00010 0.00044 0.00033 1.93565 A22 1.87235 -0.00018 0.00072 -0.00240 -0.00167 1.87069 A23 1.90509 -0.00007 0.00010 -0.00146 -0.00135 1.90374 A24 1.85934 0.00006 -0.00016 0.00211 0.00195 1.86129 A25 1.91763 -0.00001 -0.00085 -0.00154 -0.00238 1.91525 A26 1.95584 -0.00027 -0.00195 0.00013 -0.00180 1.95404 A27 1.82843 0.00006 0.00165 -0.00120 0.00045 1.82888 A28 1.95350 0.00002 -0.00103 0.00110 0.00009 1.95359 A29 1.90864 0.00005 0.00139 0.00048 0.00187 1.91051 A30 1.89508 0.00016 0.00104 0.00093 0.00196 1.89704 A31 1.98260 -0.00004 0.00094 -0.00278 -0.00185 1.98075 A32 1.92780 -0.00016 -0.00016 -0.00113 -0.00128 1.92652 A33 1.90669 0.00013 -0.00060 0.00225 0.00165 1.90835 A34 1.90889 0.00009 -0.00015 0.00045 0.00031 1.90919 A35 1.87035 -0.00007 0.00021 -0.00026 -0.00005 1.87030 A36 1.86288 0.00006 -0.00031 0.00179 0.00148 1.86436 A37 1.91759 0.00001 -0.00008 0.00045 0.00037 1.91797 A38 1.96442 -0.00030 0.00211 -0.00548 -0.00338 1.96104 A39 1.92823 -0.00020 -0.00027 -0.00066 -0.00093 1.92730 A40 1.89018 0.00016 -0.00100 0.00272 0.00171 1.89190 A41 1.88690 0.00014 -0.00056 0.00206 0.00150 1.88840 A42 1.87424 0.00021 -0.00032 0.00127 0.00095 1.87519 A43 1.89658 -0.00005 0.00089 -0.00183 -0.00095 1.89564 D1 -0.94717 0.00006 -0.00062 0.00485 0.00422 -0.94294 D2 1.15556 0.00008 -0.00146 0.00697 0.00551 1.16107 D3 -3.09122 0.00009 -0.00116 0.00663 0.00547 -3.08575 D4 1.18043 -0.00000 -0.00136 0.00522 0.00385 1.18428 D5 -3.00003 0.00001 -0.00220 0.00734 0.00514 -2.99490 D6 -0.96362 0.00002 -0.00190 0.00700 0.00510 -0.95853 D7 -3.06979 -0.00006 -0.00167 0.00531 0.00363 -3.06616 D8 -0.96707 -0.00004 -0.00251 0.00743 0.00492 -0.96215 D9 1.06934 -0.00004 -0.00221 0.00709 0.00488 1.07422 D10 0.94953 0.00001 0.00050 0.00037 0.00085 0.95039 D11 3.10175 -0.00003 0.00087 -0.00194 -0.00108 3.10067 D12 -1.13744 0.00003 0.00004 0.00092 0.00096 -1.13648 D13 -1.17218 0.00004 0.00148 -0.00038 0.00109 -1.17109 D14 0.98003 0.00001 0.00185 -0.00269 -0.00084 0.97920 D15 3.02403 0.00007 0.00103 0.00018 0.00120 3.02523 D16 3.08148 -0.00005 0.00061 -0.00007 0.00053 3.08201 D17 -1.04949 -0.00008 0.00098 -0.00238 -0.00140 -1.05089 D18 0.99450 -0.00003 0.00015 0.00048 0.00064 0.99514 D19 0.94829 0.00003 0.00178 -0.00426 -0.00248 0.94581 D20 -1.18302 0.00005 0.00174 -0.00363 -0.00190 -1.18492 D21 3.07089 0.00007 0.00199 -0.00431 -0.00232 3.06857 D22 -1.15411 0.00001 0.00248 -0.00599 -0.00350 -1.15761 D23 2.99776 0.00003 0.00244 -0.00536 -0.00292 2.99485 D24 0.96849 0.00005 0.00269 -0.00604 -0.00334 0.96515 D25 3.09280 -0.00009 0.00201 -0.00634 -0.00433 3.08846 D26 0.96149 -0.00008 0.00197 -0.00572 -0.00375 0.95774 D27 -1.06779 -0.00005 0.00222 -0.00639 -0.00417 -1.07196 D28 -0.94671 -0.00007 -0.00164 -0.00310 -0.00472 -0.95143 D29 1.14131 -0.00017 -0.00107 -0.00502 -0.00608 1.13523 D30 -3.09709 0.00008 -0.00141 -0.00019 -0.00159 -3.09868 D31 1.17791 -0.00006 -0.00191 -0.00316 -0.00507 1.17285 D32 -3.01725 -0.00016 -0.00134 -0.00508 -0.00642 -3.02367 D33 -0.97247 0.00009 -0.00168 -0.00025 -0.00193 -0.97440 D34 -3.07946 0.00001 -0.00164 -0.00234 -0.00398 -3.08344 D35 -0.99144 -0.00009 -0.00107 -0.00426 -0.00533 -0.99677 D36 1.05334 0.00016 -0.00141 0.00056 -0.00084 1.05250 D37 0.91207 0.00005 0.00020 0.00938 0.00958 0.92164 D38 -1.27125 0.00023 0.00353 0.00901 0.01254 -1.25871 D39 2.96053 0.00014 0.00231 0.00854 0.01085 2.97138 D40 -1.19611 -0.00012 0.00012 0.00804 0.00816 -1.18795 D41 2.90376 0.00006 0.00345 0.00767 0.01112 2.91488 D42 0.85235 -0.00003 0.00223 0.00720 0.00943 0.86178 D43 3.07897 -0.00006 -0.00013 0.00757 0.00743 3.08641 D44 0.89566 0.00012 0.00320 0.00720 0.01040 0.90606 D45 -1.15575 0.00003 0.00198 0.00673 0.00871 -1.14704 D46 -0.91738 0.00001 -0.00034 -0.00686 -0.00719 -0.92457 D47 -3.07990 0.00018 -0.00069 -0.00374 -0.00443 -3.08433 D48 1.19017 0.00010 -0.00036 -0.00594 -0.00630 1.18387 D49 1.26728 -0.00033 -0.00420 -0.00704 -0.01124 1.25604 D50 -0.89524 -0.00016 -0.00456 -0.00392 -0.00848 -0.90372 D51 -2.90836 -0.00024 -0.00423 -0.00612 -0.01035 -2.91871 D52 -2.91517 -0.00009 -0.00263 -0.00484 -0.00746 -2.92263 D53 1.20549 0.00008 -0.00298 -0.00173 -0.00470 1.20079 D54 -0.80762 0.00001 -0.00265 -0.00392 -0.00657 -0.81419 D55 -1.01793 -0.00006 -0.00292 0.00091 -0.00202 -1.01995 D56 1.08991 -0.00005 -0.00284 0.00102 -0.00183 1.08807 D57 -3.09832 -0.00012 -0.00201 -0.00150 -0.00353 -3.10185 D58 3.10185 0.00014 0.00039 0.00201 0.00241 3.10427 D59 -1.07349 0.00015 0.00047 0.00211 0.00260 -1.07089 D60 1.02146 0.00008 0.00130 -0.00041 0.00090 1.02237 D61 0.99323 -0.00005 -0.00139 0.00009 -0.00129 0.99194 D62 3.10107 -0.00003 -0.00131 0.00020 -0.00111 3.09996 D63 -1.08716 -0.00010 -0.00048 -0.00232 -0.00280 -1.08996 D64 -3.13545 -0.00019 0.00047 -0.00694 -0.00646 3.14127 D65 -1.08085 -0.00014 0.00106 -0.00914 -0.00809 -1.08894 D66 1.05525 0.00002 0.00132 -0.00691 -0.00558 1.04967 Item Value Threshold Converged? Maximum Force 0.002349 0.000450 NO RMS Force 0.000270 0.000300 YES Maximum Displacement 0.027525 0.001800 NO RMS Displacement 0.007454 0.001200 NO Predicted change in Energy=-2.142703D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014448 -0.009939 0.004630 2 6 0 -0.000359 -0.020021 1.537680 3 6 0 1.431702 0.008425 2.084041 4 6 0 2.230524 1.186800 1.513789 5 6 0 2.239470 1.227263 -0.020563 6 6 0 0.794305 1.169721 -0.550883 7 1 0 0.809660 1.139788 -1.646563 8 1 0 0.308236 2.108492 -0.266410 9 6 0 3.113002 0.118790 -0.617970 10 1 0 4.136259 0.213397 -0.249992 11 1 0 2.747658 -0.878129 -0.367103 12 1 0 3.133865 0.195435 -1.709544 13 8 0 2.821651 2.502495 -0.351290 14 1 0 2.854335 2.586243 -1.312013 15 1 0 1.790677 2.127528 1.859484 16 1 0 3.261601 1.171177 1.876816 17 1 0 1.932118 -0.936192 1.844110 18 1 0 1.418286 0.075610 3.175300 19 1 0 -0.543682 0.857936 1.907044 20 1 0 -0.532746 -0.897444 1.915512 21 1 0 0.392776 -0.954877 -0.371020 22 1 0 -1.042120 0.046814 -0.364771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533148 0.000000 3 C 2.532911 1.533009 0.000000 4 C 2.957980 2.536498 1.533581 0.000000 5 C 2.571274 3.000112 2.562696 1.534911 0.000000 6 C 1.534365 2.531615 2.949187 2.515131 1.540471 7 H 2.174274 3.484351 3.947699 3.465385 2.166999 8 H 2.159940 2.807230 3.346203 2.777375 2.136977 9 C 3.191418 3.789342 3.184307 2.542402 1.532536 10 H 4.164503 4.512412 3.578317 2.773133 2.162954 11 H 2.919104 3.451977 2.919901 2.840619 2.193404 12 H 3.590606 4.518213 4.162165 3.491233 2.171927 13 O 3.805583 4.230252 3.752756 2.357754 1.440323 14 H 4.087007 4.802358 4.494687 3.214457 1.973000 15 H 3.356744 2.814842 2.160992 1.094504 2.132245 16 H 3.953810 3.489175 2.177949 1.093230 2.155909 17 H 2.833859 2.160494 1.095575 2.169160 2.872631 18 H 3.480401 2.168754 1.093407 2.157566 3.494880 19 H 2.156960 1.096558 2.157578 2.821173 3.405585 20 H 2.169739 1.093647 2.169806 3.484410 3.993488 21 H 1.095378 2.161400 2.834545 3.393612 2.880075 22 H 1.093521 2.170036 3.481085 3.941923 3.504393 6 7 8 9 10 6 C 0.000000 7 H 1.096197 0.000000 8 H 1.094750 1.759158 0.000000 9 C 2.546628 2.721365 3.456764 0.000000 10 H 3.489090 3.724899 4.271465 1.091519 0.000000 11 H 2.836028 3.076499 3.857567 1.090989 1.770130 12 H 2.786624 2.509522 3.704943 1.094461 1.770708 13 O 2.434390 2.753690 2.545525 2.416206 2.641671 14 H 2.613345 2.526826 2.793591 2.576224 2.898554 15 H 2.778492 3.772320 2.591799 3.452731 3.689924 16 H 3.461397 4.292692 3.767537 2.711745 2.491121 17 H 3.386072 4.213598 4.044922 2.927338 3.250393 18 H 3.933302 4.975265 4.148516 4.154854 4.374812 19 H 2.815817 3.813018 2.648312 4.504816 5.193273 20 H 3.480997 4.317494 3.808371 4.554419 5.265262 21 H 2.169676 2.487655 3.066320 2.934855 3.923414 22 H 2.160560 2.503333 2.466507 4.163452 5.182330 11 12 13 14 15 11 H 0.000000 12 H 1.761773 0.000000 13 O 3.381471 2.695340 0.000000 14 H 3.592507 2.439699 0.964920 0.000000 15 H 3.861020 4.274939 2.468001 3.376415 0.000000 16 H 3.082040 3.718921 2.632569 3.512393 1.754572 17 H 2.357528 3.918320 4.175598 4.818625 3.067022 18 H 3.901982 5.178732 4.505112 5.338678 2.465849 19 H 4.361030 5.200286 4.373798 4.989578 2.657698 20 H 3.996467 5.270622 5.286772 5.833122 3.814694 21 H 2.356135 3.260128 4.225310 4.414099 4.053455 22 H 3.901018 4.389688 4.578131 4.746402 4.159498 16 17 18 19 20 16 H 0.000000 17 H 2.491907 0.000000 18 H 2.506817 1.749238 0.000000 19 H 3.818273 3.058177 2.463702 0.000000 20 H 4.321777 2.466203 2.518021 1.755435 0.000000 21 H 4.219364 2.697541 3.832748 3.058239 2.467411 22 H 4.981056 3.832956 4.311210 2.463231 2.520075 21 22 21 H 0.000000 22 H 1.749957 0.000000 Stoichiometry C7H14O Framework group C1[X(C7H14O)] Deg. of freedom 60 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 1.304893 1.275032 0.187640 2 6 0 2.088161 0.012071 -0.189140 3 6 0 1.316904 -1.257851 0.188456 4 6 0 -0.094254 -1.261209 -0.411955 5 6 0 -0.908780 -0.010706 -0.053149 6 6 0 -0.106476 1.253891 -0.413914 7 1 0 -0.667784 2.142297 -0.101958 8 1 0 -0.035821 1.291047 -1.505750 9 6 0 -1.344232 -0.012554 1.416219 10 1 0 -1.940766 -0.902328 1.625656 11 1 0 -0.494887 0.001562 2.100815 12 1 0 -1.956076 0.868293 1.634393 13 8 0 -2.083651 -0.086672 -0.882872 14 1 0 -2.639982 0.680202 -0.699921 15 1 0 -0.026537 -1.300734 -1.503647 16 1 0 -0.648692 -2.150352 -0.100225 17 1 0 1.261425 -1.339651 1.279564 18 1 0 1.857524 -2.144111 -0.154780 19 1 0 2.271817 0.013203 -1.270208 20 1 0 3.069537 0.017022 0.293499 21 1 0 1.247361 1.357853 1.278366 22 1 0 1.834805 2.167038 -0.157768 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0445091 1.7008276 1.4875118 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 316 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 448 primitive gaussians, 316 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 419.2213526845 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 300 RedAO= T EigKep= 1.27D-05 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198901/Gau-1541819.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.000483 -0.001615 0.000230 Ang= -0.19 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -350.521822664 A.U. after 8 cycles NFock= 8 Conv=0.66D-08 -V/T= 2.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013654 0.000004557 0.000143589 2 6 0.000051016 0.000071487 -0.000113836 3 6 -0.000008447 0.000169134 -0.000164235 4 6 -0.000007647 -0.000127406 -0.000025246 5 6 -0.000218801 -0.000669940 0.000004143 6 6 0.000312048 0.000094251 0.000147754 7 1 -0.000084271 -0.000035127 -0.000116531 8 1 -0.000059777 0.000023861 0.000000236 9 6 -0.000072550 0.000234839 0.000090233 10 1 0.000063818 -0.000042639 0.000005141 11 1 0.000054590 -0.000136386 -0.000022029 12 1 0.000018542 -0.000021986 -0.000084124 13 8 0.000111128 0.000743346 -0.000410979 14 1 0.000083343 -0.000119484 0.000307372 15 1 -0.000044127 0.000080767 0.000048323 16 1 0.000144351 0.000011851 0.000013864 17 1 0.000020163 -0.000036867 -0.000001236 18 1 -0.000064710 -0.000042231 0.000156853 19 1 0.000011985 0.000068616 0.000026507 20 1 -0.000111916 -0.000164637 0.000008101 21 1 0.000017200 -0.000042543 -0.000036112 22 1 -0.000229593 -0.000063464 0.000022212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000743346 RMS 0.000169183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000653789 RMS 0.000084202 Search for a local minimum. Step number 4 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.19D-05 DEPred=-2.14D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.70D-02 DXNew= 8.4853D-01 1.4109D-01 Trust test= 1.02D+00 RLast= 4.70D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00239 0.00457 0.00499 0.00600 0.01349 Eigenvalues --- 0.01793 0.02034 0.03649 0.03770 0.04154 Eigenvalues --- 0.04538 0.04723 0.04785 0.05201 0.05345 Eigenvalues --- 0.05395 0.05570 0.05726 0.06070 0.06488 Eigenvalues --- 0.06874 0.08098 0.08128 0.08175 0.08290 Eigenvalues --- 0.08409 0.08659 0.08981 0.12015 0.12077 Eigenvalues --- 0.14118 0.15359 0.15711 0.16003 0.16064 Eigenvalues --- 0.16361 0.17327 0.20821 0.26400 0.27112 Eigenvalues --- 0.27663 0.28287 0.28737 0.28902 0.29134 Eigenvalues --- 0.31719 0.31894 0.31900 0.31955 0.31964 Eigenvalues --- 0.31980 0.31999 0.32005 0.32070 0.32142 Eigenvalues --- 0.32168 0.32290 0.32845 0.37634 0.59167 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-6.22262221D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91397 0.15665 -0.07063 Iteration 1 RMS(Cart)= 0.00203961 RMS(Int)= 0.00000347 Iteration 2 RMS(Cart)= 0.00000347 RMS(Int)= 0.00000168 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89723 -0.00011 0.00028 -0.00081 -0.00053 2.89670 R2 2.89953 0.00016 -0.00022 0.00089 0.00067 2.90019 R3 2.06996 0.00005 -0.00022 0.00046 0.00024 2.07020 R4 2.06645 0.00021 -0.00040 0.00111 0.00072 2.06717 R5 2.89697 0.00003 0.00004 -0.00007 -0.00003 2.89694 R6 2.07219 0.00006 -0.00018 0.00041 0.00022 2.07242 R7 2.06669 0.00019 -0.00033 0.00097 0.00064 2.06733 R8 2.89805 0.00004 -0.00016 0.00014 -0.00001 2.89804 R9 2.07034 0.00004 -0.00025 0.00050 0.00025 2.07058 R10 2.06624 0.00015 -0.00030 0.00086 0.00055 2.06679 R11 2.90056 0.00006 0.00046 0.00011 0.00057 2.90113 R12 2.06831 0.00010 -0.00022 0.00053 0.00031 2.06863 R13 2.06591 0.00014 -0.00029 0.00074 0.00045 2.06636 R14 2.91107 0.00002 -0.00011 0.00020 0.00009 2.91116 R15 2.89607 0.00002 -0.00004 -0.00021 -0.00026 2.89581 R16 2.72182 0.00065 -0.00021 0.00269 0.00248 2.72429 R17 2.07151 0.00012 -0.00022 0.00058 0.00036 2.07187 R18 2.06878 0.00005 -0.00017 0.00032 0.00015 2.06893 R19 2.06267 0.00006 -0.00019 0.00035 0.00016 2.06284 R20 2.06167 0.00010 -0.00048 0.00097 0.00048 2.06216 R21 2.06823 0.00008 -0.00015 0.00040 0.00025 2.06848 R22 1.82343 -0.00031 0.00031 -0.00074 -0.00043 1.82300 A1 1.94146 -0.00003 0.00034 -0.00006 0.00028 1.94174 A2 1.91116 0.00004 0.00018 -0.00015 0.00003 1.91119 A3 1.92492 -0.00007 0.00018 -0.00110 -0.00092 1.92400 A4 1.92103 -0.00002 0.00002 -0.00024 -0.00022 1.92081 A5 1.91044 0.00011 -0.00069 0.00157 0.00088 1.91132 A6 1.85282 -0.00001 -0.00004 -0.00002 -0.00006 1.85276 A7 1.94425 0.00002 0.00022 -0.00034 -0.00012 1.94413 A8 1.90392 0.00002 0.00003 0.00020 0.00023 1.90415 A9 1.92438 -0.00006 0.00007 -0.00076 -0.00069 1.92369 A10 1.90493 -0.00005 0.00009 -0.00021 -0.00012 1.90481 A11 1.92464 0.00005 -0.00026 0.00060 0.00034 1.92498 A12 1.85958 0.00002 -0.00016 0.00054 0.00038 1.85996 A13 1.94800 0.00003 0.00000 0.00031 0.00031 1.94831 A14 1.90989 0.00000 0.00015 -0.00020 -0.00005 1.90984 A15 1.92343 -0.00007 0.00014 -0.00087 -0.00073 1.92270 A16 1.92107 -0.00001 -0.00006 -0.00004 -0.00010 1.92097 A17 1.90741 0.00005 -0.00016 0.00079 0.00063 1.90803 A18 1.85163 -0.00000 -0.00007 -0.00001 -0.00009 1.85154 A19 1.97686 0.00000 0.00036 -0.00003 0.00033 1.97719 A20 1.91097 -0.00005 -0.00020 0.00030 0.00010 1.91107 A21 1.93565 0.00006 0.00002 0.00036 0.00037 1.93603 A22 1.87069 0.00002 -0.00019 -0.00030 -0.00049 1.87020 A23 1.90374 -0.00003 0.00007 -0.00063 -0.00056 1.90318 A24 1.86129 0.00000 -0.00010 0.00031 0.00021 1.86150 A25 1.91525 -0.00007 0.00059 -0.00040 0.00018 1.91543 A26 1.95404 0.00001 0.00104 -0.00088 0.00015 1.95419 A27 1.82888 0.00002 -0.00079 -0.00003 -0.00082 1.82807 A28 1.95359 0.00009 0.00046 0.00061 0.00107 1.95466 A29 1.91051 -0.00002 -0.00079 0.00019 -0.00060 1.90991 A30 1.89704 -0.00003 -0.00064 0.00050 -0.00014 1.89690 A31 1.98075 0.00007 -0.00027 0.00118 0.00091 1.98166 A32 1.92652 -0.00006 0.00018 -0.00105 -0.00087 1.92565 A33 1.90835 -0.00005 0.00013 -0.00056 -0.00044 1.90791 A34 1.90919 0.00004 0.00004 0.00062 0.00066 1.90985 A35 1.87030 -0.00001 -0.00009 -0.00010 -0.00019 1.87011 A36 1.86436 0.00001 0.00001 -0.00013 -0.00011 1.86424 A37 1.91797 0.00004 0.00000 0.00025 0.00025 1.91821 A38 1.96104 0.00014 -0.00066 0.00081 0.00015 1.96119 A39 1.92730 0.00002 0.00020 -0.00023 -0.00003 1.92727 A40 1.89190 -0.00009 0.00031 -0.00049 -0.00019 1.89171 A41 1.88840 -0.00003 0.00012 -0.00011 0.00001 1.88841 A42 1.87519 -0.00007 0.00006 -0.00026 -0.00020 1.87499 A43 1.89564 -0.00008 -0.00032 -0.00046 -0.00078 1.89486 D1 -0.94294 0.00006 -0.00008 0.00044 0.00036 -0.94259 D2 1.16107 0.00002 0.00019 0.00010 0.00029 1.16135 D3 -3.08575 0.00002 0.00005 0.00044 0.00049 -3.08526 D4 1.18428 0.00003 0.00029 -0.00001 0.00028 1.18455 D5 -2.99490 -0.00000 0.00056 -0.00035 0.00021 -2.99469 D6 -0.95853 -0.00000 0.00042 -0.00001 0.00041 -0.95812 D7 -3.06616 -0.00001 0.00044 -0.00076 -0.00031 -3.06647 D8 -0.96215 -0.00004 0.00071 -0.00110 -0.00038 -0.96253 D9 1.07422 -0.00004 0.00058 -0.00076 -0.00018 1.07404 D10 0.95039 -0.00001 -0.00030 -0.00113 -0.00142 0.94896 D11 3.10067 0.00005 -0.00030 -0.00026 -0.00056 3.10011 D12 -1.13648 -0.00001 -0.00010 -0.00137 -0.00147 -1.13795 D13 -1.17109 -0.00001 -0.00076 -0.00073 -0.00150 -1.17259 D14 0.97920 0.00005 -0.00077 0.00014 -0.00063 0.97856 D15 3.02523 -0.00002 -0.00057 -0.00097 -0.00154 3.02369 D16 3.08201 -0.00005 -0.00032 -0.00148 -0.00180 3.08021 D17 -1.05089 0.00001 -0.00032 -0.00061 -0.00094 -1.05183 D18 0.99514 -0.00005 -0.00012 -0.00172 -0.00185 0.99330 D19 0.94581 0.00001 -0.00059 0.00112 0.00053 0.94634 D20 -1.18492 0.00000 -0.00062 0.00110 0.00048 -1.18444 D21 3.06857 0.00004 -0.00070 0.00174 0.00103 3.06960 D22 -1.15761 0.00000 -0.00082 0.00122 0.00040 -1.15722 D23 2.99485 -0.00000 -0.00086 0.00120 0.00034 2.99519 D24 0.96515 0.00003 -0.00093 0.00183 0.00090 0.96604 D25 3.08846 -0.00002 -0.00054 0.00034 -0.00020 3.08827 D26 0.95774 -0.00003 -0.00057 0.00032 -0.00025 0.95749 D27 -1.07196 0.00001 -0.00065 0.00096 0.00031 -1.07166 D28 -0.95143 -0.00001 0.00115 -0.00096 0.00018 -0.95125 D29 1.13523 -0.00002 0.00101 -0.00116 -0.00015 1.13508 D30 -3.09868 -0.00001 0.00077 -0.00038 0.00039 -3.09829 D31 1.17285 0.00000 0.00130 -0.00104 0.00026 1.17311 D32 -3.02367 -0.00001 0.00116 -0.00123 -0.00007 -3.02374 D33 -0.97440 0.00000 0.00093 -0.00046 0.00047 -0.97393 D34 -3.08344 0.00002 0.00108 -0.00062 0.00047 -3.08297 D35 -0.99677 0.00001 0.00094 -0.00081 0.00013 -0.99664 D36 1.05250 0.00002 0.00071 -0.00004 0.00067 1.05318 D37 0.92164 -0.00002 -0.00091 -0.00089 -0.00180 0.91984 D38 -1.25871 -0.00009 -0.00268 -0.00075 -0.00343 -1.26214 D39 2.97138 -0.00006 -0.00198 -0.00088 -0.00286 2.96852 D40 -1.18795 0.00003 -0.00075 -0.00104 -0.00179 -1.18974 D41 2.91488 -0.00004 -0.00252 -0.00090 -0.00342 2.91146 D42 0.86178 -0.00002 -0.00182 -0.00103 -0.00285 0.85893 D43 3.08641 0.00003 -0.00058 -0.00092 -0.00150 3.08491 D44 0.90606 -0.00004 -0.00235 -0.00079 -0.00313 0.90293 D45 -1.14704 -0.00001 -0.00165 -0.00091 -0.00256 -1.14960 D46 -0.92457 0.00001 0.00077 0.00159 0.00236 -0.92221 D47 -3.08433 0.00001 0.00070 0.00165 0.00234 -3.08199 D48 1.18387 -0.00002 0.00071 0.00154 0.00224 1.18611 D49 1.25604 0.00003 0.00287 0.00059 0.00346 1.25950 D50 -0.90372 0.00003 0.00280 0.00065 0.00344 -0.90028 D51 -2.91871 0.00000 0.00281 0.00054 0.00334 -2.91537 D52 -2.92263 0.00003 0.00183 0.00174 0.00357 -2.91906 D53 1.20079 0.00003 0.00176 0.00180 0.00356 1.20435 D54 -0.81419 0.00001 0.00177 0.00169 0.00346 -0.81074 D55 -1.01995 -0.00001 0.00150 -0.00063 0.00087 -1.01908 D56 1.08807 -0.00001 0.00144 -0.00055 0.00090 1.08897 D57 -3.10185 -0.00000 0.00122 -0.00050 0.00072 -3.10114 D58 3.10427 0.00001 -0.00039 0.00010 -0.00029 3.10397 D59 -1.07089 0.00001 -0.00044 0.00018 -0.00026 -1.07116 D60 1.02237 0.00002 -0.00067 0.00023 -0.00044 1.02192 D61 0.99194 -0.00000 0.00074 -0.00087 -0.00013 0.99181 D62 3.09996 -0.00000 0.00069 -0.00078 -0.00010 3.09987 D63 -1.08996 0.00001 0.00046 -0.00074 -0.00028 -1.09024 D64 3.14127 -0.00005 0.00034 -0.00658 -0.00624 3.13504 D65 -1.08894 -0.00013 0.00022 -0.00697 -0.00675 -1.09569 D66 1.04967 -0.00005 -0.00012 -0.00578 -0.00590 1.04377 Item Value Threshold Converged? Maximum Force 0.000654 0.000450 NO RMS Force 0.000084 0.000300 YES Maximum Displacement 0.007808 0.001800 NO RMS Displacement 0.002040 0.001200 NO Predicted change in Energy=-3.111930D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016055 -0.010112 0.005734 2 6 0 -0.001471 -0.019210 1.538507 3 6 0 1.430851 0.008150 2.084199 4 6 0 2.230757 1.185639 1.513651 5 6 0 2.239391 1.226570 -0.020993 6 6 0 0.794217 1.168227 -0.551341 7 1 0 0.808939 1.136190 -1.647160 8 1 0 0.308369 2.107692 -0.268485 9 6 0 3.115254 0.120452 -0.619001 10 1 0 4.138334 0.216529 -0.250655 11 1 0 2.751789 -0.877708 -0.369223 12 1 0 3.136253 0.198062 -1.710637 13 8 0 2.819960 2.504305 -0.350595 14 1 0 2.857545 2.586042 -1.311083 15 1 0 1.791916 2.127053 1.859285 16 1 0 3.262332 1.169059 1.875942 17 1 0 1.930380 -0.937065 1.844178 18 1 0 1.417189 0.075023 3.175767 19 1 0 -0.543739 0.859595 1.907757 20 1 0 -0.534808 -0.896412 1.916492 21 1 0 0.389871 -0.955917 -0.369511 22 1 0 -1.044504 0.047149 -0.362545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532870 0.000000 3 C 2.532565 1.532996 0.000000 4 C 2.958344 2.536754 1.533575 0.000000 5 C 2.572378 3.000911 2.563223 1.535214 0.000000 6 C 1.534717 2.531914 2.949093 2.515579 1.540519 7 H 2.174094 3.484278 3.947440 3.466228 2.167667 8 H 2.159986 2.808012 3.347113 2.778807 2.136931 9 C 3.195690 3.793194 3.187022 2.542669 1.532399 10 H 4.168458 4.516044 3.581260 2.773229 2.163079 11 H 2.924769 3.457875 2.923850 2.841494 2.193581 12 H 3.595318 4.522108 4.164761 3.491600 2.171886 13 O 3.806868 4.230521 3.753483 2.358274 1.441633 14 H 4.090428 4.804318 4.495433 3.214516 1.973477 15 H 3.357363 2.815241 2.161181 1.094670 2.132264 16 H 3.954231 3.489736 2.178395 1.093470 2.155940 17 H 2.833324 2.160542 1.095706 2.169181 2.873267 18 H 3.480021 2.168432 1.093700 2.158238 3.495905 19 H 2.156973 1.096676 2.157567 2.821250 3.405959 20 H 2.169246 1.093986 2.170294 3.485049 3.994631 21 H 1.095505 2.161273 2.834388 3.394322 2.881915 22 H 1.093899 2.169406 3.480727 3.942538 3.505945 6 7 8 9 10 6 C 0.000000 7 H 1.096386 0.000000 8 H 1.094829 1.759298 0.000000 9 C 2.547473 2.721750 3.456962 0.000000 10 H 3.489879 3.725704 4.271469 1.091606 0.000000 11 H 2.837447 3.076293 3.859153 1.091246 1.770287 12 H 2.787529 2.510080 3.704513 1.094593 1.770891 13 O 2.434962 2.756270 2.544039 2.417022 2.642350 14 H 2.616243 2.532154 2.795376 2.573815 2.894739 15 H 2.779544 3.774018 2.593973 3.452473 3.688851 16 H 3.461689 4.293305 3.769018 2.710341 2.489398 17 H 3.385503 4.212536 4.045344 2.930788 3.254868 18 H 3.933767 4.975607 4.150193 4.157614 4.377787 19 H 2.816477 3.813617 2.649502 4.507668 5.195583 20 H 3.481270 4.317030 3.809161 4.559132 5.270049 21 H 2.169918 2.486949 3.066357 2.940837 3.929342 22 H 2.161794 2.504296 2.466769 4.168300 5.186811 11 12 13 14 15 11 H 0.000000 12 H 1.761955 0.000000 13 O 3.382751 2.696018 0.000000 14 H 3.591079 2.437164 0.964691 0.000000 15 H 3.862148 4.274645 2.466326 3.376013 0.000000 16 H 3.080694 3.717833 2.633636 3.511242 1.755036 17 H 2.361647 3.921652 4.177488 4.819501 3.067282 18 H 3.905868 5.181435 4.506042 5.339631 2.466652 19 H 4.366161 5.203147 4.372608 4.991020 2.657834 20 H 4.003319 5.275474 5.287630 5.835476 3.815529 21 H 2.363213 3.266940 4.228336 4.418308 4.054376 22 H 3.907332 4.395321 4.579502 4.750967 4.160266 16 17 18 19 20 16 H 0.000000 17 H 2.492161 0.000000 18 H 2.508190 1.749519 0.000000 19 H 3.818764 3.058316 2.463461 0.000000 20 H 4.322741 2.466583 2.517886 1.756052 0.000000 21 H 4.220025 2.697024 3.832390 3.058375 2.466654 22 H 4.981801 3.832524 4.310495 2.462744 2.518751 21 22 21 H 0.000000 22 H 1.750320 0.000000 Stoichiometry C7H14O Framework group C1[X(C7H14O)] Deg. of freedom 60 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 1.306855 1.274433 0.188210 2 6 0 2.088906 0.011301 -0.189392 3 6 0 1.317020 -1.258112 0.188575 4 6 0 -0.094419 -1.261110 -0.411163 5 6 0 -0.908811 -0.010070 -0.052632 6 6 0 -0.105568 1.254444 -0.411803 7 1 0 -0.665360 2.143404 -0.098040 8 1 0 -0.035746 1.293230 -1.503714 9 6 0 -1.347964 -0.013260 1.415490 10 1 0 -1.945239 -0.903134 1.622828 11 1 0 -0.500263 0.000101 2.102545 12 1 0 -1.960172 0.867665 1.632987 13 8 0 -2.082749 -0.085304 -0.886008 14 1 0 -2.641418 0.678692 -0.699386 15 1 0 -0.027328 -1.300729 -1.503057 16 1 0 -0.649595 -2.149872 -0.098816 17 1 0 1.261921 -1.339767 1.279844 18 1 0 1.857966 -2.144519 -0.154702 19 1 0 2.271809 0.012309 -1.270708 20 1 0 3.070746 0.016132 0.293071 21 1 0 1.250435 1.357232 1.279123 22 1 0 1.838125 2.165929 -0.157627 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0440143 1.6993267 1.4864649 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 316 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 448 primitive gaussians, 316 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 419.1228832706 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 300 RedAO= T EigKep= 1.27D-05 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198901/Gau-1541819.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000237 0.000322 0.000194 Ang= -0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -350.521826272 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023343 0.000003057 0.000001512 2 6 0.000014182 -0.000035837 -0.000027887 3 6 -0.000006966 0.000033421 0.000026154 4 6 0.000039015 0.000000811 -0.000093966 5 6 -0.000065016 -0.000163567 0.000127204 6 6 0.000074100 0.000055449 0.000010011 7 1 -0.000017410 0.000018345 0.000009417 8 1 -0.000003101 -0.000019900 -0.000010508 9 6 -0.000127502 0.000131248 0.000016299 10 1 0.000000226 -0.000033946 -0.000005660 11 1 0.000052392 0.000003366 -0.000031317 12 1 0.000020391 -0.000039848 -0.000010458 13 8 -0.000112659 0.000097170 -0.000120702 14 1 0.000084568 -0.000061634 0.000074684 15 1 0.000009234 -0.000023305 0.000042164 16 1 -0.000031480 0.000013918 0.000016190 17 1 -0.000014893 0.000015316 0.000007542 18 1 0.000026945 -0.000011882 -0.000023375 19 1 0.000025251 -0.000009680 0.000000345 20 1 0.000007170 0.000031175 0.000015015 21 1 0.000003664 -0.000000803 0.000001062 22 1 0.000045229 -0.000002875 -0.000023725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163567 RMS 0.000051713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087519 RMS 0.000023398 Search for a local minimum. Step number 5 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.61D-06 DEPred=-3.11D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.78D-02 DXNew= 8.4853D-01 5.3380D-02 Trust test= 1.16D+00 RLast= 1.78D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00239 0.00463 0.00499 0.00625 0.00908 Eigenvalues --- 0.01792 0.02084 0.03656 0.03770 0.04150 Eigenvalues --- 0.04603 0.04723 0.04786 0.05252 0.05342 Eigenvalues --- 0.05395 0.05569 0.05726 0.06097 0.06515 Eigenvalues --- 0.06848 0.08100 0.08127 0.08208 0.08401 Eigenvalues --- 0.08527 0.08717 0.09075 0.12073 0.12283 Eigenvalues --- 0.14077 0.15688 0.15839 0.15969 0.16092 Eigenvalues --- 0.16172 0.17367 0.20855 0.26334 0.27150 Eigenvalues --- 0.27656 0.28272 0.28735 0.29092 0.29214 Eigenvalues --- 0.31892 0.31900 0.31956 0.31965 0.31977 Eigenvalues --- 0.31993 0.32005 0.32061 0.32131 0.32160 Eigenvalues --- 0.32307 0.32530 0.33490 0.39496 0.58679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.58983424D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.53019 -0.40611 -0.14579 0.02171 Iteration 1 RMS(Cart)= 0.00080004 RMS(Int)= 0.00000245 Iteration 2 RMS(Cart)= 0.00000229 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89670 0.00001 -0.00037 0.00031 -0.00006 2.89664 R2 2.90019 -0.00003 0.00049 -0.00045 0.00004 2.90023 R3 2.07020 0.00000 0.00027 -0.00021 0.00006 2.07027 R4 2.06717 -0.00003 0.00060 -0.00054 0.00005 2.06722 R5 2.89694 -0.00002 0.00001 -0.00002 -0.00001 2.89694 R6 2.07242 -0.00002 0.00023 -0.00024 -0.00001 2.07241 R7 2.06733 -0.00002 0.00052 -0.00046 0.00006 2.06739 R8 2.89804 -0.00004 0.00000 -0.00016 -0.00016 2.89788 R9 2.07058 -0.00002 0.00032 -0.00031 0.00001 2.07059 R10 2.06679 -0.00002 0.00047 -0.00042 0.00005 2.06684 R11 2.90113 -0.00005 0.00020 -0.00020 -0.00000 2.90113 R12 2.06863 -0.00001 0.00027 -0.00025 0.00002 2.06865 R13 2.06636 -0.00002 0.00038 -0.00037 0.00001 2.06637 R14 2.91116 -0.00009 -0.00001 -0.00039 -0.00040 2.91076 R15 2.89581 -0.00006 -0.00029 -0.00008 -0.00037 2.89545 R16 2.72429 0.00003 0.00187 -0.00097 0.00091 2.72520 R17 2.07187 -0.00001 0.00029 -0.00026 0.00003 2.07190 R18 2.06893 -0.00002 0.00017 -0.00021 -0.00004 2.06889 R19 2.06284 -0.00000 0.00017 -0.00017 0.00000 2.06284 R20 2.06216 -0.00003 0.00057 -0.00051 0.00006 2.06222 R21 2.06848 0.00001 0.00020 -0.00014 0.00006 2.06854 R22 1.82300 -0.00008 -0.00032 0.00014 -0.00017 1.82283 A1 1.94174 -0.00001 0.00016 -0.00027 -0.00011 1.94163 A2 1.91119 -0.00000 -0.00008 0.00010 0.00002 1.91122 A3 1.92400 0.00003 -0.00065 0.00077 0.00012 1.92412 A4 1.92081 0.00001 -0.00019 0.00014 -0.00005 1.92076 A5 1.91132 -0.00002 0.00072 -0.00069 0.00003 1.91135 A6 1.85276 -0.00001 0.00004 -0.00005 -0.00001 1.85275 A7 1.94413 0.00000 -0.00010 0.00012 0.00003 1.94416 A8 1.90415 0.00001 0.00014 -0.00013 0.00001 1.90416 A9 1.92369 0.00001 -0.00053 0.00059 0.00006 1.92375 A10 1.90481 -0.00001 -0.00002 -0.00021 -0.00023 1.90458 A11 1.92498 -0.00001 0.00022 -0.00013 0.00009 1.92507 A12 1.85996 -0.00000 0.00030 -0.00027 0.00004 1.85999 A13 1.94831 -0.00001 0.00014 -0.00018 -0.00004 1.94827 A14 1.90984 -0.00001 -0.00007 -0.00004 -0.00011 1.90973 A15 1.92270 0.00003 -0.00051 0.00060 0.00009 1.92279 A16 1.92097 0.00002 -0.00007 0.00005 -0.00002 1.92095 A17 1.90803 -0.00001 0.00045 -0.00029 0.00017 1.90820 A18 1.85154 -0.00001 0.00005 -0.00014 -0.00009 1.85145 A19 1.97719 -0.00001 -0.00015 -0.00002 -0.00017 1.97703 A20 1.91107 -0.00002 0.00042 -0.00044 -0.00002 1.91104 A21 1.93603 -0.00001 0.00023 -0.00015 0.00008 1.93611 A22 1.87020 0.00003 -0.00036 0.00052 0.00015 1.87036 A23 1.90318 0.00002 -0.00045 0.00047 0.00002 1.90320 A24 1.86150 -0.00001 0.00033 -0.00039 -0.00006 1.86144 A25 1.91543 0.00004 -0.00032 0.00050 0.00018 1.91561 A26 1.95419 -0.00000 -0.00042 0.00057 0.00015 1.95434 A27 1.82807 0.00001 -0.00015 0.00015 0.00001 1.82807 A28 1.95466 -0.00001 0.00043 -0.00027 0.00016 1.95482 A29 1.90991 -0.00003 0.00011 -0.00049 -0.00039 1.90952 A30 1.89690 0.00000 0.00032 -0.00046 -0.00015 1.89675 A31 1.98166 -0.00002 0.00039 -0.00065 -0.00027 1.98139 A32 1.92565 -0.00000 -0.00064 0.00052 -0.00012 1.92552 A33 1.90791 0.00000 -0.00011 0.00012 0.00001 1.90792 A34 1.90985 0.00001 0.00037 -0.00001 0.00035 1.91021 A35 1.87011 0.00001 -0.00008 0.00016 0.00008 1.87018 A36 1.86424 -0.00001 0.00008 -0.00011 -0.00003 1.86421 A37 1.91821 0.00002 0.00017 0.00002 0.00019 1.91840 A38 1.96119 0.00006 -0.00005 0.00016 0.00011 1.96130 A39 1.92727 0.00005 -0.00017 0.00048 0.00031 1.92758 A40 1.89171 -0.00005 -0.00003 -0.00028 -0.00030 1.89141 A41 1.88841 -0.00003 0.00011 -0.00015 -0.00004 1.88838 A42 1.87499 -0.00005 -0.00003 -0.00026 -0.00030 1.87469 A43 1.89486 -0.00003 -0.00041 0.00000 -0.00040 1.89446 D1 -0.94259 -0.00001 0.00063 -0.00085 -0.00022 -0.94281 D2 1.16135 -0.00002 0.00063 -0.00111 -0.00048 1.16087 D3 -3.08526 -0.00001 0.00078 -0.00118 -0.00040 -3.08566 D4 1.18455 -0.00000 0.00043 -0.00077 -0.00034 1.18421 D5 -2.99469 -0.00001 0.00044 -0.00104 -0.00060 -2.99529 D6 -0.95812 -0.00000 0.00059 -0.00111 -0.00052 -0.95864 D7 -3.06647 0.00001 0.00005 -0.00032 -0.00027 -3.06674 D8 -0.96253 -0.00000 0.00006 -0.00059 -0.00053 -0.96306 D9 1.07404 0.00001 0.00020 -0.00065 -0.00045 1.07359 D10 0.94896 -0.00000 -0.00058 0.00089 0.00031 0.94927 D11 3.10011 -0.00000 -0.00031 0.00079 0.00049 3.10060 D12 -1.13795 -0.00001 -0.00065 0.00103 0.00038 -1.13757 D13 -1.17259 -0.00000 -0.00045 0.00084 0.00039 -1.17219 D14 0.97856 0.00000 -0.00018 0.00075 0.00056 0.97913 D15 3.02369 -0.00001 -0.00053 0.00099 0.00046 3.02415 D16 3.08021 0.00001 -0.00081 0.00122 0.00041 3.08062 D17 -1.05183 0.00002 -0.00053 0.00112 0.00059 -1.05124 D18 0.99330 0.00001 -0.00088 0.00136 0.00048 0.99378 D19 0.94634 0.00000 0.00022 -0.00018 0.00004 0.94638 D20 -1.18444 0.00000 0.00026 -0.00009 0.00017 -1.18427 D21 3.06960 0.00000 0.00054 -0.00025 0.00029 3.06989 D22 -1.15722 0.00000 0.00012 0.00005 0.00017 -1.15705 D23 2.99519 -0.00000 0.00016 0.00013 0.00029 2.99548 D24 0.96604 -0.00000 0.00044 -0.00003 0.00041 0.96646 D25 3.08827 0.00002 -0.00036 0.00057 0.00020 3.08847 D26 0.95749 0.00001 -0.00032 0.00065 0.00033 0.95782 D27 -1.07166 0.00001 -0.00005 0.00050 0.00045 -1.07121 D28 -0.95125 0.00001 -0.00072 0.00084 0.00012 -0.95113 D29 1.13508 0.00003 -0.00098 0.00117 0.00019 1.13527 D30 -3.09829 -0.00000 -0.00019 0.00034 0.00015 -3.09813 D31 1.17311 -0.00000 -0.00076 0.00070 -0.00006 1.17306 D32 -3.02374 0.00002 -0.00102 0.00104 0.00002 -3.02373 D33 -0.97393 -0.00001 -0.00022 0.00020 -0.00002 -0.97395 D34 -3.08297 -0.00001 -0.00047 0.00040 -0.00008 -3.08305 D35 -0.99664 0.00001 -0.00074 0.00073 -0.00001 -0.99665 D36 1.05318 -0.00002 0.00006 -0.00010 -0.00004 1.05313 D37 0.91984 0.00001 0.00026 -0.00003 0.00023 0.92007 D38 -1.26214 0.00000 0.00023 -0.00045 -0.00022 -1.26236 D39 2.96852 -0.00000 0.00015 -0.00028 -0.00013 2.96839 D40 -1.18974 0.00002 0.00008 0.00018 0.00026 -1.18948 D41 2.91146 0.00001 0.00005 -0.00024 -0.00020 2.91127 D42 0.85893 0.00000 -0.00003 -0.00007 -0.00010 0.85884 D43 3.08491 0.00001 0.00011 0.00013 0.00024 3.08514 D44 0.90293 -0.00000 0.00008 -0.00030 -0.00022 0.90271 D45 -1.14960 -0.00001 -0.00000 -0.00012 -0.00012 -1.14972 D46 -0.92221 -0.00001 0.00031 -0.00071 -0.00040 -0.92261 D47 -3.08199 -0.00001 0.00060 -0.00091 -0.00032 -3.08231 D48 1.18611 -0.00001 0.00036 -0.00086 -0.00050 1.18561 D49 1.25950 0.00001 -0.00015 0.00020 0.00005 1.25955 D50 -0.90028 0.00001 0.00014 -0.00000 0.00013 -0.90015 D51 -2.91537 0.00001 -0.00010 0.00005 -0.00005 -2.91541 D52 -2.91906 -0.00002 0.00060 -0.00090 -0.00030 -2.91936 D53 1.20435 -0.00002 0.00089 -0.00110 -0.00021 1.20414 D54 -0.81074 -0.00002 0.00065 -0.00104 -0.00039 -0.81113 D55 -1.01908 0.00002 -0.00020 0.00100 0.00080 -1.01828 D56 1.08897 0.00001 -0.00015 0.00077 0.00062 1.08959 D57 -3.10114 0.00001 -0.00034 0.00087 0.00053 -3.10060 D58 3.10397 -0.00002 0.00020 0.00012 0.00032 3.10430 D59 -1.07116 -0.00003 0.00025 -0.00011 0.00014 -1.07101 D60 1.02192 -0.00003 0.00006 -0.00000 0.00005 1.02198 D61 0.99181 0.00002 -0.00042 0.00123 0.00081 0.99262 D62 3.09987 0.00001 -0.00037 0.00100 0.00063 3.10049 D63 -1.09024 0.00002 -0.00056 0.00110 0.00054 -1.08970 D64 3.13504 -0.00007 -0.00404 -0.00173 -0.00577 3.12927 D65 -1.09569 -0.00004 -0.00444 -0.00130 -0.00574 -1.10143 D66 1.04377 -0.00007 -0.00364 -0.00224 -0.00588 1.03789 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.007018 0.001800 NO RMS Displacement 0.000800 0.001200 YES Predicted change in Energy=-7.834107D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016024 -0.010308 0.005795 2 6 0 -0.001427 -0.019339 1.538537 3 6 0 1.430878 0.008234 2.084253 4 6 0 2.230529 1.185792 1.513718 5 6 0 2.238866 1.226585 -0.020929 6 6 0 0.793876 1.168361 -0.551180 7 1 0 0.808184 1.136553 -1.647028 8 1 0 0.307912 2.107640 -0.267984 9 6 0 3.114849 0.120941 -0.619138 10 1 0 4.137870 0.216720 -0.250549 11 1 0 2.751537 -0.877437 -0.369862 12 1 0 3.136158 0.198652 -1.710794 13 8 0 2.819234 2.504865 -0.350874 14 1 0 2.861259 2.583980 -1.311304 15 1 0 1.791620 2.127125 1.859514 16 1 0 3.262173 1.169383 1.875839 17 1 0 1.930498 -0.936900 1.844079 18 1 0 1.417278 0.074857 3.175863 19 1 0 -0.543575 0.859546 1.907757 20 1 0 -0.534804 -0.896505 1.916639 21 1 0 0.390357 -0.955956 -0.369450 22 1 0 -1.044478 0.046523 -0.362616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532838 0.000000 3 C 2.532559 1.532992 0.000000 4 C 2.958291 2.536648 1.533491 0.000000 5 C 2.571993 3.000530 2.563010 1.535212 0.000000 6 C 1.534738 2.531809 2.949097 2.515568 1.540309 7 H 2.174036 3.484161 3.947570 3.466383 2.167754 8 H 2.159999 2.807712 3.346876 2.778619 2.136791 9 C 3.195329 3.792943 3.186971 2.542637 1.532204 10 H 4.167983 4.515566 3.580862 2.773029 2.163046 11 H 2.924452 3.457908 2.924249 2.841871 2.193512 12 H 3.595357 4.522180 4.164927 3.491717 2.171963 13 O 3.806835 4.230556 3.753737 2.358650 1.442112 14 H 4.091923 4.805605 4.495583 3.214577 1.973565 15 H 3.357449 2.815200 2.161097 1.094680 2.132385 16 H 3.954151 3.489688 2.178381 1.093476 2.155959 17 H 2.833162 2.160465 1.095710 2.169095 2.872980 18 H 3.480077 2.168510 1.093726 2.158305 3.495850 19 H 2.156946 1.096670 2.157394 2.820879 3.405367 20 H 2.169287 1.094017 2.170381 3.485022 3.994363 21 H 1.095538 2.161287 2.834256 3.394059 2.881309 22 H 1.093927 2.169487 3.480808 3.942618 3.505660 6 7 8 9 10 6 C 0.000000 7 H 1.096403 0.000000 8 H 1.094809 1.759274 0.000000 9 C 2.547277 2.721898 3.456758 0.000000 10 H 3.489741 3.725997 4.271353 1.091606 0.000000 11 H 2.837358 3.076350 3.859062 1.091280 1.770122 12 H 2.787709 2.510615 3.704715 1.094625 1.770894 13 O 2.434839 2.756196 2.543894 2.417115 2.642815 14 H 2.618365 2.534339 2.799106 2.570985 2.891170 15 H 2.779598 3.774151 2.593842 3.452452 3.688754 16 H 3.461635 4.293452 3.768814 2.710323 2.489164 17 H 3.385454 4.212674 4.045098 2.930725 3.254350 18 H 3.933858 4.975789 4.150058 4.157633 4.377448 19 H 2.816117 3.813198 2.648890 4.507194 5.194943 20 H 3.481264 4.317021 3.808890 4.559093 5.269711 21 H 2.169925 2.487042 3.066384 2.940222 3.928506 22 H 2.161857 2.504044 2.467006 4.167894 5.186353 11 12 13 14 15 11 H 0.000000 12 H 1.761817 0.000000 13 O 3.383032 2.696004 0.000000 14 H 3.588838 2.434123 0.964599 0.000000 15 H 3.862505 4.274797 2.466676 3.377415 0.000000 16 H 3.081135 3.717813 2.634000 3.509943 1.755011 17 H 2.362027 3.921761 4.177728 4.818646 3.067209 18 H 3.906313 5.181630 4.506473 5.339986 2.466721 19 H 4.366053 5.202992 4.372296 4.992887 2.657483 20 H 4.003559 5.275756 5.287770 5.836664 3.815475 21 H 2.362485 3.266764 4.228128 4.418551 4.054282 22 H 3.906851 4.395276 4.579504 4.753260 4.160555 16 17 18 19 20 16 H 0.000000 17 H 2.492147 0.000000 18 H 2.508324 1.749485 0.000000 19 H 3.818473 3.058154 2.463488 0.000000 20 H 4.322800 2.466701 2.517899 1.756096 0.000000 21 H 4.219682 2.696685 3.832282 3.058423 2.466914 22 H 4.981841 3.832376 4.310671 2.463028 2.518745 21 22 21 H 0.000000 22 H 1.750361 0.000000 Stoichiometry C7H14O Framework group C1[X(C7H14O)] Deg. of freedom 60 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 1.306681 1.274514 0.188077 2 6 0 2.088836 0.011441 -0.189378 3 6 0 1.317137 -1.258023 0.188783 4 6 0 -0.094219 -1.261261 -0.410932 5 6 0 -0.908496 -0.010097 -0.052579 6 6 0 -0.105646 1.254281 -0.412209 7 1 0 -0.665362 2.143480 -0.098935 8 1 0 -0.035627 1.292612 -1.504104 9 6 0 -1.347864 -0.012925 1.415276 10 1 0 -1.944662 -0.903012 1.623080 11 1 0 -0.500347 0.001063 2.102598 12 1 0 -1.960472 0.867786 1.632678 13 8 0 -2.082806 -0.085329 -0.886259 14 1 0 -2.643576 0.676047 -0.695746 15 1 0 -0.027091 -1.301215 -1.502822 16 1 0 -0.649423 -2.149943 -0.098390 17 1 0 1.262010 -1.339360 1.280079 18 1 0 1.858276 -2.144489 -0.154122 19 1 0 2.271461 0.012181 -1.270735 20 1 0 3.070811 0.016474 0.292880 21 1 0 1.249986 1.357297 1.279010 22 1 0 1.837892 2.166132 -0.157623 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0441445 1.6993612 1.4864951 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 316 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 448 primitive gaussians, 316 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 419.1250974951 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 300 RedAO= T EigKep= 1.27D-05 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198901/Gau-1541819.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000099 -0.000012 -0.000044 Ang= 0.01 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) = -350.521827297 A.U. after 7 cycles NFock= 7 Conv=0.59D-08 -V/T= 2.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035132 0.000000456 -0.000016574 2 6 -0.000008215 -0.000038096 0.000004796 3 6 -0.000018110 -0.000032249 0.000041579 4 6 0.000056646 0.000028009 -0.000110838 5 6 0.000055340 0.000114829 0.000068349 6 6 -0.000022096 -0.000006743 -0.000009762 7 1 0.000012218 0.000026797 0.000028962 8 1 -0.000001508 -0.000014306 -0.000012227 9 6 -0.000068465 0.000018455 0.000001020 10 1 0.000005084 -0.000017078 -0.000005546 11 1 0.000041856 0.000026998 -0.000025013 12 1 0.000006535 -0.000016699 0.000004122 13 8 -0.000160892 -0.000109615 0.000030016 14 1 0.000073095 -0.000025549 -0.000009447 15 1 0.000010233 -0.000022578 0.000025111 16 1 -0.000036130 0.000009681 0.000009483 17 1 -0.000007415 0.000014971 0.000009105 18 1 0.000021760 0.000000064 -0.000040851 19 1 0.000003070 -0.000012826 -0.000005199 20 1 0.000023243 0.000045545 0.000011444 21 1 -0.000010033 0.000012119 0.000009256 22 1 0.000058915 -0.000002184 -0.000007787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000160892 RMS 0.000041158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000160884 RMS 0.000021784 Search for a local minimum. Step number 6 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.03D-06 DEPred=-7.83D-07 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 1.06D-02 DXNew= 8.4853D-01 3.1695D-02 Trust test= 1.31D+00 RLast= 1.06D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00240 0.00400 0.00463 0.00510 0.00642 Eigenvalues --- 0.01791 0.02076 0.03676 0.03771 0.04130 Eigenvalues --- 0.04626 0.04723 0.04786 0.05245 0.05347 Eigenvalues --- 0.05395 0.05569 0.05745 0.06101 0.06517 Eigenvalues --- 0.06884 0.08093 0.08149 0.08209 0.08369 Eigenvalues --- 0.08531 0.08817 0.09082 0.12078 0.12226 Eigenvalues --- 0.14261 0.15440 0.15800 0.15994 0.16123 Eigenvalues --- 0.16283 0.17390 0.20870 0.27046 0.27539 Eigenvalues --- 0.27669 0.28371 0.28792 0.29013 0.29871 Eigenvalues --- 0.31895 0.31900 0.31958 0.31965 0.31977 Eigenvalues --- 0.32005 0.32017 0.32099 0.32137 0.32189 Eigenvalues --- 0.32300 0.32539 0.33120 0.47005 0.60619 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-1.48991824D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.24208 -0.97880 -0.25279 -0.02584 0.01535 Iteration 1 RMS(Cart)= 0.00121543 RMS(Int)= 0.00000570 Iteration 2 RMS(Cart)= 0.00000564 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89664 0.00002 -0.00027 0.00020 -0.00007 2.89657 R2 2.90023 -0.00002 0.00027 -0.00017 0.00009 2.90033 R3 2.07027 -0.00002 0.00018 -0.00016 0.00002 2.07029 R4 2.06722 -0.00005 0.00033 -0.00036 -0.00003 2.06719 R5 2.89694 -0.00000 -0.00003 0.00002 -0.00001 2.89692 R6 2.07241 -0.00001 0.00008 -0.00008 0.00000 2.07241 R7 2.06739 -0.00005 0.00031 -0.00032 -0.00002 2.06738 R8 2.89788 0.00001 -0.00016 0.00011 -0.00005 2.89782 R9 2.07059 -0.00002 0.00012 -0.00012 0.00000 2.07060 R10 2.06684 -0.00004 0.00026 -0.00028 -0.00002 2.06682 R11 2.90113 -0.00007 0.00004 -0.00028 -0.00024 2.90089 R12 2.06865 -0.00002 0.00015 -0.00014 0.00001 2.06866 R13 2.06637 -0.00003 0.00019 -0.00022 -0.00003 2.06634 R14 2.91076 -0.00002 -0.00044 0.00014 -0.00030 2.91046 R15 2.89545 -0.00000 -0.00050 0.00017 -0.00033 2.89512 R16 2.72520 -0.00016 0.00178 -0.00112 0.00066 2.72585 R17 2.07190 -0.00003 0.00018 -0.00021 -0.00003 2.07187 R18 2.06889 -0.00001 0.00003 -0.00008 -0.00005 2.06884 R19 2.06284 0.00000 0.00008 -0.00004 0.00004 2.06288 R20 2.06222 -0.00004 0.00030 -0.00030 0.00000 2.06222 R21 2.06854 -0.00001 0.00017 -0.00011 0.00006 2.06860 R22 1.82283 0.00001 -0.00040 0.00025 -0.00015 1.82268 A1 1.94163 -0.00001 -0.00015 -0.00003 -0.00017 1.94145 A2 1.91122 -0.00001 0.00000 -0.00001 -0.00001 1.91120 A3 1.92412 0.00003 -0.00012 0.00032 0.00020 1.92432 A4 1.92076 0.00001 -0.00012 0.00013 0.00001 1.92077 A5 1.91135 -0.00002 0.00042 -0.00038 0.00004 1.91139 A6 1.85275 -0.00001 -0.00003 -0.00003 -0.00006 1.85269 A7 1.94416 -0.00001 -0.00005 -0.00005 -0.00010 1.94406 A8 1.90416 -0.00000 0.00006 -0.00009 -0.00003 1.90413 A9 1.92375 0.00002 -0.00011 0.00034 0.00023 1.92398 A10 1.90458 0.00001 -0.00034 0.00020 -0.00013 1.90445 A11 1.92507 -0.00001 0.00026 -0.00021 0.00005 1.92512 A12 1.85999 -0.00001 0.00017 -0.00020 -0.00002 1.85997 A13 1.94827 -0.00001 0.00004 -0.00010 -0.00006 1.94822 A14 1.90973 -0.00000 -0.00018 0.00014 -0.00004 1.90970 A15 1.92279 0.00002 -0.00011 0.00021 0.00010 1.92289 A16 1.92095 0.00001 -0.00004 0.00007 0.00004 1.92099 A17 1.90820 -0.00001 0.00040 -0.00034 0.00007 1.90827 A18 1.85145 -0.00000 -0.00012 0.00001 -0.00011 1.85134 A19 1.97703 0.00001 -0.00018 0.00008 -0.00010 1.97693 A20 1.91104 -0.00002 0.00002 -0.00014 -0.00013 1.91092 A21 1.93611 -0.00001 0.00019 -0.00013 0.00006 1.93617 A22 1.87036 0.00002 0.00012 0.00012 0.00024 1.87059 A23 1.90320 0.00001 -0.00012 0.00021 0.00008 1.90329 A24 1.86144 -0.00001 -0.00001 -0.00015 -0.00016 1.86128 A25 1.91561 0.00002 0.00017 0.00010 0.00027 1.91588 A26 1.95434 0.00000 0.00002 0.00009 0.00011 1.95445 A27 1.82807 -0.00000 -0.00004 -0.00003 -0.00007 1.82800 A28 1.95482 -0.00001 0.00038 -0.00018 0.00020 1.95502 A29 1.90952 -0.00001 -0.00048 0.00010 -0.00038 1.90914 A30 1.89675 0.00000 -0.00010 -0.00006 -0.00016 1.89659 A31 1.98139 -0.00000 -0.00002 -0.00007 -0.00009 1.98130 A32 1.92552 0.00002 -0.00041 0.00048 0.00007 1.92559 A33 1.90792 -0.00000 -0.00014 0.00007 -0.00007 1.90785 A34 1.91021 -0.00002 0.00060 -0.00042 0.00018 1.91038 A35 1.87018 0.00001 0.00006 0.00001 0.00008 1.87026 A36 1.86421 -0.00001 -0.00009 -0.00008 -0.00017 1.86404 A37 1.91840 0.00002 0.00030 0.00000 0.00030 1.91870 A38 1.96130 0.00004 0.00035 -0.00004 0.00030 1.96160 A39 1.92758 0.00002 0.00034 -0.00006 0.00028 1.92787 A40 1.89141 -0.00003 -0.00051 0.00007 -0.00044 1.89097 A41 1.88838 -0.00002 -0.00008 -0.00000 -0.00009 1.88829 A42 1.87469 -0.00003 -0.00044 0.00004 -0.00041 1.87428 A43 1.89446 0.00001 -0.00063 0.00031 -0.00032 1.89414 D1 -0.94281 -0.00001 -0.00020 -0.00023 -0.00043 -0.94323 D2 1.16087 -0.00001 -0.00061 -0.00007 -0.00068 1.16020 D3 -3.08566 -0.00001 -0.00042 -0.00016 -0.00059 -3.08625 D4 1.18421 -0.00000 -0.00044 -0.00009 -0.00053 1.18368 D5 -2.99529 -0.00000 -0.00086 0.00007 -0.00078 -2.99607 D6 -0.95864 0.00000 -0.00067 -0.00002 -0.00069 -0.95933 D7 -3.06674 0.00000 -0.00055 0.00005 -0.00049 -3.06724 D8 -0.96306 0.00000 -0.00096 0.00021 -0.00075 -0.96381 D9 1.07359 0.00001 -0.00077 0.00012 -0.00066 1.07294 D10 0.94927 -0.00000 0.00007 0.00006 0.00013 0.94940 D11 3.10060 -0.00001 0.00053 -0.00018 0.00035 3.10095 D12 -1.13757 -0.00001 0.00010 0.00004 0.00014 -1.13743 D13 -1.17219 0.00000 0.00025 -0.00000 0.00025 -1.17195 D14 0.97913 -0.00000 0.00071 -0.00024 0.00047 0.97960 D15 3.02415 -0.00000 0.00028 -0.00002 0.00026 3.02441 D16 3.08062 0.00001 0.00011 0.00018 0.00029 3.08091 D17 -1.05124 0.00001 0.00057 -0.00005 0.00051 -1.05073 D18 0.99378 0.00001 0.00014 0.00017 0.00030 0.99408 D19 0.94638 0.00000 0.00034 0.00006 0.00040 0.94678 D20 -1.18427 -0.00000 0.00048 -0.00007 0.00041 -1.18386 D21 3.06989 -0.00001 0.00080 -0.00029 0.00051 3.07040 D22 -1.15705 0.00001 0.00052 0.00007 0.00059 -1.15646 D23 2.99548 -0.00000 0.00066 -0.00006 0.00061 2.99609 D24 0.96646 -0.00000 0.00098 -0.00028 0.00070 0.96716 D25 3.08847 0.00002 0.00035 0.00031 0.00066 3.08914 D26 0.95782 0.00001 0.00050 0.00018 0.00068 0.95850 D27 -1.07121 0.00001 0.00081 -0.00004 0.00078 -1.07043 D28 -0.95113 0.00000 -0.00001 0.00005 0.00004 -0.95109 D29 1.13527 0.00002 0.00003 0.00016 0.00019 1.13546 D30 -3.09813 -0.00001 0.00014 -0.00019 -0.00005 -3.09818 D31 1.17306 0.00000 -0.00024 0.00022 -0.00002 1.17303 D32 -3.02373 0.00002 -0.00020 0.00033 0.00013 -3.02360 D33 -0.97395 -0.00001 -0.00009 -0.00002 -0.00011 -0.97406 D34 -3.08305 -0.00001 -0.00018 0.00008 -0.00009 -3.08314 D35 -0.99665 0.00001 -0.00014 0.00019 0.00006 -0.99659 D36 1.05313 -0.00002 -0.00002 -0.00015 -0.00018 1.05295 D37 0.92007 -0.00000 -0.00006 -0.00010 -0.00017 0.91991 D38 -1.26236 -0.00000 -0.00070 -0.00000 -0.00070 -1.26306 D39 2.96839 -0.00000 -0.00057 0.00005 -0.00052 2.96787 D40 -1.18948 0.00000 -0.00005 -0.00006 -0.00011 -1.18959 D41 2.91127 0.00000 -0.00069 0.00004 -0.00065 2.91062 D42 0.85884 0.00000 -0.00056 0.00009 -0.00046 0.85837 D43 3.08514 -0.00000 -0.00004 -0.00005 -0.00009 3.08505 D44 0.90271 -0.00000 -0.00067 0.00005 -0.00063 0.90208 D45 -1.14972 -0.00000 -0.00054 0.00010 -0.00045 -1.15017 D46 -0.92261 -0.00000 0.00001 0.00006 0.00007 -0.92254 D47 -3.08231 -0.00001 0.00011 -0.00020 -0.00009 -3.08240 D48 1.18561 0.00000 -0.00013 0.00011 -0.00003 1.18558 D49 1.25955 0.00001 0.00044 0.00011 0.00055 1.26010 D50 -0.90015 -0.00001 0.00053 -0.00014 0.00039 -0.89975 D51 -2.91541 0.00001 0.00029 0.00016 0.00046 -2.91496 D52 -2.91936 -0.00000 0.00024 -0.00002 0.00022 -2.91914 D53 1.20414 -0.00002 0.00033 -0.00027 0.00006 1.20419 D54 -0.81113 -0.00000 0.00009 0.00003 0.00012 -0.81101 D55 -1.01828 0.00001 0.00091 -0.00045 0.00046 -1.01782 D56 1.08959 0.00000 0.00071 -0.00039 0.00032 1.08991 D57 -3.10060 0.00001 0.00062 -0.00041 0.00020 -3.10040 D58 3.10430 -0.00001 0.00039 -0.00051 -0.00012 3.10417 D59 -1.07101 -0.00001 0.00018 -0.00045 -0.00027 -1.07128 D60 1.02198 -0.00001 0.00009 -0.00047 -0.00038 1.02159 D61 0.99262 0.00000 0.00082 -0.00048 0.00034 0.99295 D62 3.10049 0.00000 0.00061 -0.00042 0.00019 3.10069 D63 -1.08970 0.00000 0.00052 -0.00044 0.00008 -1.08963 D64 3.12927 -0.00005 -0.00883 -0.00026 -0.00909 3.12017 D65 -1.10143 -0.00004 -0.00889 -0.00011 -0.00900 -1.11043 D66 1.03789 -0.00005 -0.00878 -0.00032 -0.00910 1.02879 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.010976 0.001800 NO RMS Displacement 0.001215 0.001200 NO Predicted change in Energy=-7.221635D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016305 -0.010663 0.006025 2 6 0 -0.001609 -0.019332 1.538730 3 6 0 1.430784 0.008169 2.084204 4 6 0 2.230251 1.185808 1.513653 5 6 0 2.238144 1.226683 -0.020867 6 6 0 0.793307 1.168223 -0.551047 7 1 0 0.807407 1.136582 -1.646884 8 1 0 0.307098 2.107330 -0.267800 9 6 0 3.114641 0.121892 -0.619453 10 1 0 4.137720 0.217832 -0.250995 11 1 0 2.752217 -0.876923 -0.370629 12 1 0 3.135882 0.199647 -1.711138 13 8 0 2.817866 2.505631 -0.350880 14 1 0 2.867067 2.581185 -1.311177 15 1 0 1.791385 2.127011 1.859875 16 1 0 3.261958 1.169488 1.875559 17 1 0 1.930337 -0.936940 1.843785 18 1 0 1.417476 0.074531 3.175824 19 1 0 -0.543394 0.859865 1.907743 20 1 0 -0.535174 -0.896167 1.917313 21 1 0 0.390427 -0.956254 -0.369019 22 1 0 -1.044715 0.045715 -0.362535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532801 0.000000 3 C 2.532440 1.532987 0.000000 4 C 2.958294 2.536571 1.533462 0.000000 5 C 2.571826 3.000232 2.562797 1.535085 0.000000 6 C 1.534788 2.531669 2.949008 2.515573 1.540150 7 H 2.174116 3.484076 3.947522 3.466397 2.167731 8 H 2.159968 2.807409 3.346799 2.778722 2.136692 9 C 3.195563 3.793246 3.187172 2.542480 1.532031 10 H 4.168237 4.515906 3.581147 2.772976 2.163130 11 H 2.925233 3.458998 2.925025 2.842151 2.193573 12 H 3.595715 4.522549 4.165170 3.491699 2.172040 13 O 3.806789 4.230307 3.753790 2.358751 1.442460 14 H 4.094696 4.807698 4.495768 3.214386 1.973606 15 H 3.357701 2.815093 2.160982 1.094685 2.132457 16 H 3.954102 3.489644 2.178391 1.093463 2.155898 17 H 2.832802 2.160435 1.095713 2.169100 2.872793 18 H 3.480031 2.168568 1.093716 2.158321 3.495681 19 H 2.156890 1.096671 2.157290 2.820399 3.404562 20 H 2.169416 1.094009 2.170407 3.484987 3.994287 21 H 1.095550 2.161255 2.833859 3.393794 2.881056 22 H 1.093911 2.169588 3.480810 3.942753 3.505508 6 7 8 9 10 6 C 0.000000 7 H 1.096385 0.000000 8 H 1.094782 1.759129 0.000000 9 C 2.547172 2.721864 3.456577 0.000000 10 H 3.489753 3.726070 4.271317 1.091630 0.000000 11 H 2.837693 3.076576 3.859397 1.091281 1.769864 12 H 2.787761 2.510732 3.704659 1.094657 1.770884 13 O 2.434659 2.756060 2.543521 2.417110 2.643107 14 H 2.621972 2.538066 2.804748 2.566691 2.885132 15 H 2.779925 3.774457 2.594320 3.452329 3.688634 16 H 3.461597 4.293426 3.768916 2.710026 2.488943 17 H 3.385228 4.212510 4.044907 2.931082 3.254864 18 H 3.933868 4.975806 4.150151 4.157732 4.377596 19 H 2.815582 3.812691 2.648111 4.506944 5.194726 20 H 3.481288 4.317186 3.808560 4.559910 5.270530 21 H 2.169988 2.487322 3.066387 2.940486 3.928691 22 H 2.161917 2.503976 2.467109 4.167980 5.186492 11 12 13 14 15 11 H 0.000000 12 H 1.761581 0.000000 13 O 3.383248 2.696108 0.000000 14 H 3.585573 2.429806 0.964521 0.000000 15 H 3.862895 4.274873 2.466668 3.379192 0.000000 16 H 3.081070 3.717645 2.634297 3.507722 1.754901 17 H 2.362777 3.922072 4.177984 4.817515 3.067142 18 H 3.906932 5.181792 4.506548 5.340206 2.466617 19 H 4.366745 5.202813 4.371268 4.995561 2.656905 20 H 4.005245 5.276658 5.287702 5.838696 3.815203 21 H 2.363123 3.267249 4.228171 4.419828 4.054279 22 H 3.907431 4.395431 4.579394 4.757159 4.161053 16 17 18 19 20 16 H 0.000000 17 H 2.492241 0.000000 18 H 2.508333 1.749408 0.000000 19 H 3.818063 3.058095 2.463694 0.000000 20 H 4.322832 2.466944 2.517726 1.756077 0.000000 21 H 4.219313 2.695960 3.831874 3.058424 2.467319 22 H 4.981903 3.832022 4.310824 2.463398 2.518826 21 22 21 H 0.000000 22 H 1.750319 0.000000 Stoichiometry C7H14O Framework group C1[X(C7H14O)] Deg. of freedom 60 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 1.306892 1.274452 0.188097 2 6 0 2.088858 0.011324 -0.189418 3 6 0 1.317125 -1.257967 0.189231 4 6 0 -0.094185 -1.261321 -0.410518 5 6 0 -0.908179 -0.009991 -0.052647 6 6 0 -0.105417 1.254226 -0.412359 7 1 0 -0.665097 2.143560 -0.099464 8 1 0 -0.035198 1.292428 -1.504219 9 6 0 -1.348397 -0.012532 1.414773 10 1 0 -1.945295 -0.902546 1.622723 11 1 0 -0.501508 0.001531 2.102869 12 1 0 -1.961040 0.868243 1.631973 13 8 0 -2.082415 -0.085070 -0.887047 14 1 0 -2.646745 0.672110 -0.690805 15 1 0 -0.026888 -1.301878 -1.502380 16 1 0 -0.649497 -2.149838 -0.097744 17 1 0 1.261996 -1.338835 1.280564 18 1 0 1.858218 -2.144639 -0.153182 19 1 0 2.270891 0.011804 -1.270876 20 1 0 3.071100 0.016246 0.292278 21 1 0 1.250094 1.357098 1.279048 22 1 0 1.838108 2.166135 -0.157375 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0444163 1.6993088 1.4864757 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 316 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 448 primitive gaussians, 316 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 419.1272527886 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 300 RedAO= T EigKep= 1.27D-05 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198901/Gau-1541819.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000086 0.000057 0.000013 Ang= 0.01 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) = -350.521828115 A.U. after 7 cycles NFock= 7 Conv=0.82D-08 -V/T= 2.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011686 0.000000685 -0.000034276 2 6 -0.000013603 -0.000021634 0.000027794 3 6 -0.000021339 -0.000059956 0.000050032 4 6 0.000042148 0.000023624 -0.000054257 5 6 0.000164778 0.000330627 0.000003354 6 6 -0.000112972 -0.000060225 -0.000023907 7 1 0.000027566 0.000019528 0.000030850 8 1 0.000008632 -0.000003688 -0.000004105 9 6 0.000006598 -0.000090996 -0.000029130 10 1 -0.000005053 0.000010521 0.000000193 11 1 0.000004331 0.000037831 -0.000006621 12 1 -0.000006993 0.000008752 0.000010188 13 8 -0.000174564 -0.000254024 0.000129133 14 1 0.000049650 0.000015243 -0.000078923 15 1 0.000004364 -0.000016585 0.000001979 16 1 -0.000026744 0.000000489 0.000001708 17 1 -0.000003159 0.000013237 0.000001806 18 1 0.000014076 0.000010379 -0.000034526 19 1 -0.000008375 -0.000015892 -0.000005149 20 1 0.000025727 0.000034102 0.000001557 21 1 -0.000010168 0.000012127 0.000010783 22 1 0.000046787 0.000005855 0.000001518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330627 RMS 0.000068458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000274453 RMS 0.000028725 Search for a local minimum. Step number 7 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -8.18D-07 DEPred=-7.22D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 1.61D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00239 0.00307 0.00466 0.00507 0.00643 Eigenvalues --- 0.01791 0.02069 0.03671 0.03777 0.04154 Eigenvalues --- 0.04580 0.04723 0.04787 0.05240 0.05351 Eigenvalues --- 0.05396 0.05567 0.05744 0.06109 0.06531 Eigenvalues --- 0.07025 0.08083 0.08144 0.08206 0.08336 Eigenvalues --- 0.08470 0.08922 0.09063 0.12011 0.12080 Eigenvalues --- 0.14277 0.15412 0.15791 0.16039 0.16168 Eigenvalues --- 0.16764 0.17428 0.20901 0.26829 0.27482 Eigenvalues --- 0.27720 0.28386 0.28817 0.29073 0.30115 Eigenvalues --- 0.31895 0.31901 0.31953 0.31967 0.31978 Eigenvalues --- 0.31995 0.32026 0.32070 0.32136 0.32176 Eigenvalues --- 0.32229 0.32395 0.32906 0.44744 0.61428 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-5.70264482D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.53148 -0.45155 -0.09189 0.00703 0.00274 RFO-DIIS coefs: 0.00220 Iteration 1 RMS(Cart)= 0.00070676 RMS(Int)= 0.00000190 Iteration 2 RMS(Cart)= 0.00000188 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89657 0.00003 -0.00004 0.00006 0.00002 2.89659 R2 2.90033 -0.00002 0.00005 -0.00008 -0.00004 2.90029 R3 2.07029 -0.00002 0.00002 -0.00005 -0.00004 2.07025 R4 2.06719 -0.00004 -0.00002 -0.00009 -0.00010 2.06709 R5 2.89692 0.00000 -0.00001 -0.00000 -0.00001 2.89691 R6 2.07241 -0.00001 -0.00000 -0.00002 -0.00002 2.07239 R7 2.06738 -0.00004 -0.00001 -0.00008 -0.00009 2.06729 R8 2.89782 0.00003 -0.00003 0.00014 0.00011 2.89793 R9 2.07060 -0.00001 -0.00000 -0.00004 -0.00004 2.07056 R10 2.06682 -0.00003 -0.00001 -0.00007 -0.00008 2.06674 R11 2.90089 -0.00004 -0.00015 -0.00006 -0.00021 2.90068 R12 2.06866 -0.00002 0.00001 -0.00003 -0.00002 2.06863 R13 2.06634 -0.00002 -0.00001 -0.00004 -0.00006 2.06629 R14 2.91046 0.00004 -0.00018 0.00024 0.00006 2.91052 R15 2.89512 0.00004 -0.00019 0.00022 0.00003 2.89515 R16 2.72585 -0.00027 0.00036 -0.00072 -0.00036 2.72549 R17 2.07187 -0.00003 -0.00002 -0.00006 -0.00008 2.07179 R18 2.06884 -0.00001 -0.00003 -0.00001 -0.00004 2.06880 R19 2.06288 -0.00000 0.00003 -0.00001 0.00001 2.06290 R20 2.06222 -0.00004 0.00000 -0.00009 -0.00008 2.06214 R21 2.06860 -0.00001 0.00004 -0.00003 0.00001 2.06861 R22 1.82268 0.00008 -0.00010 0.00013 0.00003 1.82271 A1 1.94145 0.00000 -0.00012 -0.00001 -0.00013 1.94132 A2 1.91120 -0.00001 -0.00001 -0.00001 -0.00002 1.91119 A3 1.92432 0.00001 0.00013 0.00003 0.00016 1.92448 A4 1.92077 0.00001 0.00001 0.00008 0.00009 1.92086 A5 1.91139 -0.00002 0.00003 -0.00010 -0.00007 1.91132 A6 1.85269 -0.00000 -0.00003 0.00001 -0.00003 1.85266 A7 1.94406 -0.00001 -0.00006 -0.00003 -0.00008 1.94398 A8 1.90413 -0.00001 -0.00002 -0.00001 -0.00004 1.90409 A9 1.92398 0.00002 0.00015 0.00005 0.00020 1.92418 A10 1.90445 0.00001 -0.00010 0.00012 0.00002 1.90447 A11 1.92512 -0.00001 0.00004 -0.00007 -0.00003 1.92509 A12 1.85997 -0.00001 -0.00001 -0.00006 -0.00007 1.85990 A13 1.94822 -0.00000 -0.00004 0.00004 0.00000 1.94822 A14 1.90970 0.00000 -0.00003 0.00001 -0.00002 1.90967 A15 1.92289 0.00001 0.00007 0.00005 0.00012 1.92301 A16 1.92099 0.00000 0.00002 -0.00001 0.00002 1.92101 A17 1.90827 -0.00001 0.00004 -0.00014 -0.00010 1.90817 A18 1.85134 0.00000 -0.00007 0.00005 -0.00002 1.85132 A19 1.97693 0.00001 -0.00006 0.00015 0.00009 1.97702 A20 1.91092 -0.00001 -0.00009 -0.00010 -0.00019 1.91073 A21 1.93617 -0.00001 0.00003 -0.00007 -0.00004 1.93613 A22 1.87059 0.00000 0.00016 -0.00001 0.00015 1.87074 A23 1.90329 0.00000 0.00006 0.00006 0.00012 1.90340 A24 1.86128 0.00000 -0.00010 -0.00003 -0.00013 1.86115 A25 1.91588 0.00000 0.00016 -0.00007 0.00009 1.91597 A26 1.95445 0.00001 0.00005 -0.00008 -0.00003 1.95442 A27 1.82800 -0.00000 -0.00001 0.00010 0.00010 1.82809 A28 1.95502 -0.00002 0.00009 -0.00024 -0.00015 1.95487 A29 1.90914 0.00001 -0.00022 0.00016 -0.00005 1.90909 A30 1.89659 0.00001 -0.00009 0.00016 0.00007 1.89666 A31 1.98130 0.00000 -0.00006 0.00012 0.00006 1.98136 A32 1.92559 0.00002 0.00004 0.00019 0.00023 1.92582 A33 1.90785 0.00000 -0.00005 0.00003 -0.00002 1.90783 A34 1.91038 -0.00002 0.00011 -0.00026 -0.00015 1.91023 A35 1.87026 -0.00000 0.00005 -0.00007 -0.00002 1.87024 A36 1.86404 -0.00000 -0.00010 -0.00003 -0.00013 1.86392 A37 1.91870 -0.00001 0.00017 -0.00010 0.00007 1.91878 A38 1.96160 -0.00001 0.00021 -0.00003 0.00019 1.96179 A39 1.92787 -0.00001 0.00018 -0.00012 0.00005 1.92792 A40 1.89097 0.00001 -0.00028 0.00012 -0.00016 1.89082 A41 1.88829 0.00001 -0.00006 0.00004 -0.00002 1.88827 A42 1.87428 0.00001 -0.00025 0.00009 -0.00015 1.87413 A43 1.89414 0.00005 -0.00017 0.00037 0.00019 1.89433 D1 -0.94323 -0.00001 -0.00028 -0.00006 -0.00034 -0.94357 D2 1.16020 -0.00000 -0.00045 0.00006 -0.00039 1.15981 D3 -3.08625 -0.00000 -0.00039 0.00001 -0.00038 -3.08663 D4 1.18368 -0.00000 -0.00035 0.00003 -0.00033 1.18336 D5 -2.99607 0.00000 -0.00052 0.00014 -0.00038 -2.99645 D6 -0.95933 0.00000 -0.00047 0.00010 -0.00037 -0.95970 D7 -3.06724 -0.00000 -0.00032 0.00005 -0.00027 -3.06751 D8 -0.96381 0.00001 -0.00049 0.00017 -0.00033 -0.96413 D9 1.07294 0.00001 -0.00044 0.00012 -0.00032 1.07262 D10 0.94940 0.00000 0.00011 0.00002 0.00013 0.94954 D11 3.10095 -0.00001 0.00025 -0.00009 0.00016 3.10111 D12 -1.13743 0.00000 0.00012 0.00001 0.00013 -1.13730 D13 -1.17195 0.00000 0.00020 -0.00001 0.00019 -1.17176 D14 0.97960 -0.00001 0.00033 -0.00012 0.00021 0.97981 D15 3.02441 0.00000 0.00020 -0.00002 0.00018 3.02459 D16 3.08091 0.00001 0.00022 -0.00001 0.00021 3.08112 D17 -1.05073 -0.00001 0.00035 -0.00012 0.00023 -1.05050 D18 0.99408 0.00001 0.00022 -0.00002 0.00020 0.99429 D19 0.94678 -0.00000 0.00025 -0.00006 0.00019 0.94697 D20 -1.18386 -0.00000 0.00026 -0.00008 0.00018 -1.18367 D21 3.07040 -0.00001 0.00032 -0.00017 0.00015 3.07055 D22 -1.15646 0.00000 0.00037 -0.00010 0.00028 -1.15619 D23 2.99609 0.00000 0.00039 -0.00012 0.00027 2.99636 D24 0.96716 -0.00001 0.00045 -0.00021 0.00024 0.96740 D25 3.08914 0.00001 0.00042 -0.00005 0.00037 3.08950 D26 0.95850 0.00001 0.00044 -0.00008 0.00036 0.95886 D27 -1.07043 -0.00000 0.00050 -0.00017 0.00033 -1.07010 D28 -0.95109 0.00000 0.00003 0.00014 0.00017 -0.95092 D29 1.13546 0.00000 0.00013 0.00016 0.00029 1.13575 D30 -3.09818 -0.00000 -0.00003 0.00001 -0.00002 -3.09820 D31 1.17303 0.00000 -0.00002 0.00018 0.00015 1.17319 D32 -3.02360 0.00000 0.00008 0.00019 0.00027 -3.02333 D33 -0.97406 -0.00000 -0.00008 0.00004 -0.00003 -0.97409 D34 -3.08314 -0.00000 -0.00006 0.00015 0.00008 -3.08306 D35 -0.99659 0.00000 0.00004 0.00016 0.00020 -0.99639 D36 1.05295 -0.00001 -0.00012 0.00002 -0.00010 1.05285 D37 0.91991 -0.00001 -0.00009 -0.00031 -0.00040 0.91951 D38 -1.26306 0.00001 -0.00036 0.00012 -0.00024 -1.26331 D39 2.96787 -0.00000 -0.00027 -0.00009 -0.00037 2.96751 D40 -1.18959 -0.00001 -0.00005 -0.00026 -0.00032 -1.18991 D41 2.91062 0.00001 -0.00032 0.00016 -0.00017 2.91046 D42 0.85837 0.00000 -0.00024 -0.00005 -0.00029 0.85809 D43 3.08505 -0.00001 -0.00005 -0.00025 -0.00030 3.08475 D44 0.90208 0.00001 -0.00032 0.00017 -0.00015 0.90193 D45 -1.15017 -0.00000 -0.00023 -0.00004 -0.00027 -1.15044 D46 -0.92254 0.00001 0.00001 0.00018 0.00019 -0.92235 D47 -3.08240 -0.00001 -0.00009 0.00005 -0.00004 -3.08244 D48 1.18558 0.00001 -0.00006 0.00025 0.00019 1.18578 D49 1.26010 -0.00000 0.00025 -0.00015 0.00011 1.26021 D50 -0.89975 -0.00001 0.00016 -0.00028 -0.00013 -0.89988 D51 -2.91496 0.00000 0.00019 -0.00008 0.00011 -2.91485 D52 -2.91914 0.00000 0.00005 0.00001 0.00006 -2.91908 D53 1.20419 -0.00001 -0.00005 -0.00013 -0.00018 1.20402 D54 -0.81101 0.00001 -0.00001 0.00007 0.00006 -0.81095 D55 -1.01782 -0.00001 0.00027 -0.00020 0.00007 -1.01775 D56 1.08991 -0.00000 0.00018 -0.00013 0.00005 1.08996 D57 -3.10040 -0.00000 0.00013 -0.00011 0.00002 -3.10038 D58 3.10417 0.00000 -0.00004 0.00013 0.00009 3.10426 D59 -1.07128 0.00001 -0.00013 0.00020 0.00007 -1.07121 D60 1.02159 0.00000 -0.00018 0.00022 0.00004 1.02163 D61 0.99295 -0.00000 0.00023 -0.00002 0.00021 0.99316 D62 3.10069 0.00000 0.00014 0.00005 0.00019 3.10087 D63 -1.08963 -0.00000 0.00009 0.00006 0.00016 -1.08947 D64 3.12017 -0.00002 -0.00518 -0.00011 -0.00529 3.11488 D65 -1.11043 -0.00002 -0.00511 -0.00006 -0.00517 -1.11560 D66 1.02879 -0.00003 -0.00519 -0.00016 -0.00534 1.02344 Item Value Threshold Converged? Maximum Force 0.000274 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.006501 0.001800 NO RMS Displacement 0.000707 0.001200 YES Predicted change in Energy=-2.850977D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016404 -0.010949 0.006121 2 6 0 -0.001725 -0.019346 1.538839 3 6 0 1.430705 0.008154 2.084200 4 6 0 2.230160 1.185833 1.513566 5 6 0 2.237814 1.226951 -0.020836 6 6 0 0.792936 1.168100 -0.550950 7 1 0 0.807146 1.136694 -1.646751 8 1 0 0.306523 2.107074 -0.267690 9 6 0 3.114438 0.122384 -0.619693 10 1 0 4.137561 0.218353 -0.251343 11 1 0 2.752368 -0.876570 -0.371112 12 1 0 3.135571 0.200254 -1.711378 13 8 0 2.817013 2.505924 -0.350821 14 1 0 2.870507 2.579754 -1.311040 15 1 0 1.791360 2.126916 1.860160 16 1 0 3.261852 1.169484 1.875423 17 1 0 1.930204 -0.936949 1.843745 18 1 0 1.417613 0.074555 3.175777 19 1 0 -0.543407 0.859986 1.907648 20 1 0 -0.535330 -0.895949 1.917760 21 1 0 0.390571 -0.956491 -0.368727 22 1 0 -1.044708 0.045150 -0.362613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532811 0.000000 3 C 2.532370 1.532980 0.000000 4 C 2.958332 2.536613 1.533518 0.000000 5 C 2.571891 3.000229 2.562824 1.534972 0.000000 6 C 1.534769 2.531548 2.948938 2.515582 1.540181 7 H 2.174237 3.484062 3.947458 3.466265 2.167616 8 H 2.159926 2.807175 3.346735 2.778838 2.136689 9 C 3.195558 3.793391 3.187325 2.542374 1.532047 10 H 4.168248 4.516076 3.581342 2.772923 2.163202 11 H 2.925355 3.459447 2.925421 2.842221 2.193687 12 H 3.595741 4.522694 4.165319 3.491619 2.172097 13 O 3.806614 4.230022 3.753669 2.358597 1.442267 14 H 4.096451 4.809038 4.495977 3.214259 1.973576 15 H 3.357966 2.815109 2.160883 1.094673 2.132464 16 H 3.954070 3.489633 2.178388 1.093433 2.155865 17 H 2.832599 2.160396 1.095691 2.169146 2.872933 18 H 3.480005 2.168618 1.093674 2.158267 3.495580 19 H 2.156865 1.096661 2.157292 2.820311 3.404248 20 H 2.169533 1.093960 2.170345 3.484986 3.994395 21 H 1.095531 2.161237 2.833597 3.393622 2.881103 22 H 1.093856 2.169676 3.480794 3.942837 3.505484 6 7 8 9 10 6 C 0.000000 7 H 1.096343 0.000000 8 H 1.094764 1.758997 0.000000 9 C 2.547080 2.721630 3.456485 0.000000 10 H 3.489742 3.725879 4.271345 1.091638 0.000000 11 H 2.837673 3.076423 3.859403 1.091237 1.769735 12 H 2.787697 2.510510 3.704553 1.094662 1.770879 13 O 2.434484 2.755684 2.543335 2.417027 2.643241 14 H 2.624272 2.540193 2.808205 2.564396 2.881770 15 H 2.780222 3.774605 2.594780 3.452297 3.688592 16 H 3.461623 4.293294 3.769082 2.709936 2.488905 17 H 3.385140 4.212460 4.044821 2.931403 3.255232 18 H 3.933772 4.975700 4.150075 4.157776 4.377665 19 H 2.815219 3.812390 2.647585 4.506811 5.194651 20 H 3.481253 4.317363 3.808289 4.560316 5.270919 21 H 2.170020 2.487630 3.066383 2.940477 3.928609 22 H 2.161810 2.503966 2.467056 4.167799 5.186356 11 12 13 14 15 11 H 0.000000 12 H 1.761451 0.000000 13 O 3.383173 2.696055 0.000000 14 H 3.583797 2.427457 0.964538 0.000000 15 H 3.863035 4.274905 2.466587 3.380256 0.000000 16 H 3.081044 3.717593 2.634410 3.506502 1.754781 17 H 2.363301 3.922377 4.178029 4.817056 3.067052 18 H 3.907254 5.181840 4.506304 5.340267 2.466317 19 H 4.366980 5.202642 4.370609 4.997236 2.656785 20 H 4.006029 5.277103 5.287477 5.839982 3.815038 21 H 2.363150 3.267384 4.228033 4.420753 4.054324 22 H 3.907356 4.395220 4.579131 4.759479 4.161460 16 17 18 19 20 16 H 0.000000 17 H 2.492257 0.000000 18 H 2.508188 1.749343 0.000000 19 H 3.817961 3.058074 2.463869 0.000000 20 H 4.322777 2.466986 2.517632 1.755984 0.000000 21 H 4.219032 2.695531 3.831629 3.058397 2.467586 22 H 4.981906 3.831793 4.310927 2.463604 2.518975 21 22 21 H 0.000000 22 H 1.750242 0.000000 Stoichiometry C7H14O Framework group C1[X(C7H14O)] Deg. of freedom 60 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 1.306974 1.274433 0.188059 2 6 0 2.088878 0.011252 -0.189443 3 6 0 1.317139 -1.257916 0.189583 4 6 0 -0.094250 -1.261405 -0.410122 5 6 0 -0.908165 -0.009991 -0.052848 6 6 0 -0.105237 1.254152 -0.412578 7 1 0 -0.665115 2.143438 -0.100047 8 1 0 -0.034853 1.292207 -1.504414 9 6 0 -1.348652 -0.012059 1.414509 10 1 0 -1.945600 -0.901989 1.622715 11 1 0 -0.502052 0.002206 2.102886 12 1 0 -1.961302 0.868799 1.631384 13 8 0 -2.082052 -0.085047 -0.887407 14 1 0 -2.648698 0.669641 -0.688179 15 1 0 -0.026800 -1.302559 -1.501940 16 1 0 -0.649506 -2.149826 -0.097080 17 1 0 1.262079 -1.338468 1.280921 18 1 0 1.858062 -2.144732 -0.152586 19 1 0 2.270623 0.011591 -1.270940 20 1 0 3.071239 0.016079 0.291901 21 1 0 1.250121 1.357036 1.278991 22 1 0 1.838093 2.166146 -0.157316 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0446057 1.6993344 1.4864978 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 316 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 448 primitive gaussians, 316 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 419.1338855648 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 300 RedAO= T EigKep= 1.27D-05 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198901/Gau-1541819.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000106 0.000032 0.000007 Ang= 0.01 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) = -350.521828502 A.U. after 7 cycles NFock= 7 Conv=0.44D-08 -V/T= 2.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013683 0.000006673 -0.000021481 2 6 -0.000004769 0.000001755 0.000022943 3 6 -0.000006685 -0.000034556 0.000016396 4 6 0.000007367 0.000004316 0.000017129 5 6 0.000130682 0.000236660 -0.000039965 6 6 -0.000098987 -0.000051011 -0.000014583 7 1 0.000016797 0.000003652 0.000011099 8 1 0.000007834 0.000005531 0.000003441 9 6 0.000042380 -0.000084777 -0.000029540 10 1 -0.000003469 0.000017965 0.000002317 11 1 -0.000020724 0.000022233 0.000008799 12 1 -0.000011251 0.000017657 0.000004655 13 8 -0.000107224 -0.000167339 0.000097929 14 1 0.000024123 0.000014246 -0.000055396 15 1 -0.000002816 0.000000183 -0.000011427 16 1 -0.000004343 -0.000005315 -0.000003056 17 1 0.000004865 0.000000200 -0.000005045 18 1 0.000003409 0.000010686 -0.000008631 19 1 -0.000009638 -0.000007960 -0.000001643 20 1 0.000011973 0.000002400 -0.000003032 21 1 -0.000002249 0.000001404 0.000004323 22 1 0.000009042 0.000005397 0.000004769 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236660 RMS 0.000048689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000179918 RMS 0.000019150 Search for a local minimum. Step number 8 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -3.88D-07 DEPred=-2.85D-07 R= 1.36D+00 Trust test= 1.36D+00 RLast= 9.35D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00235 0.00257 0.00467 0.00515 0.00645 Eigenvalues --- 0.01792 0.02071 0.03675 0.03775 0.04198 Eigenvalues --- 0.04452 0.04724 0.04787 0.05218 0.05348 Eigenvalues --- 0.05398 0.05570 0.05743 0.06098 0.06508 Eigenvalues --- 0.07014 0.08090 0.08131 0.08208 0.08389 Eigenvalues --- 0.08483 0.08949 0.09101 0.12053 0.12105 Eigenvalues --- 0.14186 0.15516 0.15800 0.16021 0.16190 Eigenvalues --- 0.17403 0.17449 0.20907 0.26108 0.27396 Eigenvalues --- 0.27682 0.28346 0.28789 0.29294 0.29879 Eigenvalues --- 0.31892 0.31900 0.31957 0.31969 0.31977 Eigenvalues --- 0.31993 0.32019 0.32058 0.32134 0.32163 Eigenvalues --- 0.32422 0.32574 0.33689 0.37826 0.59620 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-2.91524857D-07. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.56145 -0.51549 0.00817 -0.05414 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00050633 RMS(Int)= 0.00000100 Iteration 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89659 0.00002 0.00000 0.00004 0.00004 2.89663 R2 2.90029 -0.00002 -0.00001 -0.00006 -0.00008 2.90022 R3 2.07025 -0.00000 -0.00002 -0.00001 -0.00002 2.07023 R4 2.06709 -0.00001 -0.00006 0.00000 -0.00005 2.06704 R5 2.89691 0.00000 -0.00001 -0.00000 -0.00001 2.89690 R6 2.07239 -0.00000 -0.00001 -0.00000 -0.00002 2.07237 R7 2.06729 -0.00001 -0.00005 -0.00000 -0.00005 2.06724 R8 2.89793 0.00002 0.00005 0.00002 0.00007 2.89800 R9 2.07056 0.00000 -0.00002 0.00000 -0.00002 2.07054 R10 2.06674 -0.00001 -0.00004 -0.00000 -0.00005 2.06670 R11 2.90068 0.00001 -0.00013 0.00007 -0.00006 2.90061 R12 2.06863 -0.00000 -0.00001 0.00000 -0.00001 2.06862 R13 2.06629 -0.00000 -0.00003 0.00000 -0.00003 2.06626 R14 2.91052 0.00005 -0.00000 0.00019 0.00019 2.91071 R15 2.89515 0.00003 -0.00002 0.00013 0.00011 2.89526 R16 2.72549 -0.00018 -0.00013 -0.00039 -0.00052 2.72497 R17 2.07179 -0.00001 -0.00004 -0.00001 -0.00005 2.07174 R18 2.06880 0.00000 -0.00002 0.00001 -0.00001 2.06879 R19 2.06290 -0.00000 0.00001 -0.00001 0.00000 2.06290 R20 2.06214 -0.00001 -0.00004 -0.00002 -0.00007 2.06207 R21 2.06861 -0.00000 0.00001 -0.00001 0.00000 2.06861 R22 1.82271 0.00006 0.00000 0.00006 0.00006 1.82277 A1 1.94132 0.00001 -0.00009 0.00007 -0.00001 1.94131 A2 1.91119 -0.00000 -0.00001 -0.00002 -0.00002 1.91116 A3 1.92448 -0.00000 0.00011 -0.00006 0.00005 1.92453 A4 1.92086 0.00000 0.00005 0.00002 0.00006 1.92092 A5 1.91132 -0.00001 -0.00003 -0.00003 -0.00007 1.91125 A6 1.85266 0.00000 -0.00002 0.00002 -0.00000 1.85266 A7 1.94398 -0.00000 -0.00005 0.00002 -0.00003 1.94395 A8 1.90409 -0.00001 -0.00002 0.00001 -0.00001 1.90408 A9 1.92418 0.00000 0.00013 -0.00007 0.00006 1.92424 A10 1.90447 0.00001 -0.00001 0.00007 0.00007 1.90454 A11 1.92509 -0.00000 -0.00001 -0.00004 -0.00005 1.92504 A12 1.85990 -0.00000 -0.00004 0.00000 -0.00004 1.85987 A13 1.94822 0.00000 -0.00000 0.00003 0.00003 1.94824 A14 1.90967 0.00000 -0.00002 0.00001 -0.00001 1.90967 A15 1.92301 0.00000 0.00008 -0.00001 0.00007 1.92307 A16 1.92101 -0.00000 0.00001 -0.00002 -0.00001 1.92100 A17 1.90817 -0.00000 -0.00004 -0.00007 -0.00012 1.90805 A18 1.85132 0.00000 -0.00002 0.00006 0.00004 1.85136 A19 1.97702 0.00000 0.00004 0.00005 0.00008 1.97710 A20 1.91073 0.00000 -0.00011 0.00004 -0.00007 1.91065 A21 1.93613 -0.00000 -0.00002 -0.00005 -0.00006 1.93606 A22 1.87074 -0.00001 0.00010 -0.00008 0.00003 1.87077 A23 1.90340 0.00000 0.00007 -0.00002 0.00005 1.90346 A24 1.86115 0.00000 -0.00009 0.00006 -0.00003 1.86112 A25 1.91597 -0.00001 0.00007 -0.00009 -0.00002 1.91595 A26 1.95442 0.00000 -0.00000 -0.00005 -0.00006 1.95436 A27 1.82809 -0.00000 0.00005 0.00001 0.00007 1.82816 A28 1.95487 -0.00001 -0.00007 -0.00012 -0.00018 1.95468 A29 1.90909 0.00001 -0.00007 0.00011 0.00004 1.90912 A30 1.89666 0.00001 0.00002 0.00016 0.00018 1.89684 A31 1.98136 -0.00000 0.00002 0.00007 0.00008 1.98145 A32 1.92582 0.00001 0.00013 0.00004 0.00016 1.92599 A33 1.90783 0.00001 -0.00001 0.00006 0.00004 1.90787 A34 1.91023 -0.00001 -0.00006 -0.00010 -0.00016 1.91007 A35 1.87024 -0.00001 -0.00000 -0.00009 -0.00009 1.87014 A36 1.86392 0.00000 -0.00008 0.00003 -0.00005 1.86387 A37 1.91878 -0.00001 0.00006 -0.00005 0.00002 1.91879 A38 1.96179 -0.00004 0.00013 -0.00019 -0.00006 1.96173 A39 1.92792 -0.00002 0.00006 -0.00011 -0.00005 1.92787 A40 1.89082 0.00003 -0.00012 0.00017 0.00004 1.89086 A41 1.88827 0.00001 -0.00002 0.00008 0.00006 1.88832 A42 1.87413 0.00002 -0.00012 0.00012 0.00000 1.87413 A43 1.89433 0.00003 0.00007 0.00016 0.00023 1.89456 D1 -0.94357 -0.00001 -0.00022 0.00016 -0.00006 -0.94363 D2 1.15981 0.00000 -0.00028 0.00027 -0.00001 1.15980 D3 -3.08663 -0.00000 -0.00026 0.00024 -0.00002 -3.08665 D4 1.18336 -0.00000 -0.00023 0.00021 -0.00001 1.18335 D5 -2.99645 0.00000 -0.00028 0.00033 0.00005 -2.99640 D6 -0.95970 0.00000 -0.00027 0.00030 0.00003 -0.95967 D7 -3.06751 -0.00000 -0.00019 0.00019 -0.00000 -3.06751 D8 -0.96413 0.00001 -0.00025 0.00030 0.00006 -0.96407 D9 1.07262 0.00000 -0.00023 0.00028 0.00004 1.07266 D10 0.94954 0.00000 0.00010 -0.00011 -0.00001 0.94952 D11 3.10111 -0.00001 0.00013 -0.00017 -0.00004 3.10106 D12 -1.13730 0.00001 0.00010 -0.00008 0.00002 -1.13728 D13 -1.17176 0.00000 0.00014 -0.00015 -0.00002 -1.17178 D14 0.97981 -0.00001 0.00017 -0.00022 -0.00004 0.97977 D15 3.02459 0.00001 0.00014 -0.00012 0.00002 3.02461 D16 3.08112 -0.00000 0.00015 -0.00016 -0.00001 3.08111 D17 -1.05050 -0.00001 0.00019 -0.00022 -0.00004 -1.05053 D18 0.99429 0.00000 0.00016 -0.00013 0.00002 0.99431 D19 0.94697 -0.00000 0.00013 -0.00011 0.00002 0.94699 D20 -1.18367 -0.00000 0.00013 -0.00011 0.00002 -1.18366 D21 3.07055 -0.00001 0.00012 -0.00019 -0.00006 3.07049 D22 -1.15619 -0.00000 0.00019 -0.00018 0.00001 -1.15618 D23 2.99636 0.00000 0.00019 -0.00019 0.00001 2.99636 D24 0.96740 -0.00001 0.00019 -0.00026 -0.00008 0.96732 D25 3.08950 -0.00000 0.00025 -0.00020 0.00004 3.08955 D26 0.95886 0.00000 0.00025 -0.00021 0.00004 0.95890 D27 -1.07010 -0.00001 0.00024 -0.00028 -0.00004 -1.07014 D28 -0.95092 -0.00000 0.00010 -0.00003 0.00007 -0.95085 D29 1.13575 -0.00001 0.00018 -0.00008 0.00010 1.13585 D30 -3.09820 0.00000 -0.00000 -0.00001 -0.00001 -3.09821 D31 1.17319 0.00000 0.00008 -0.00001 0.00007 1.17326 D32 -3.02333 -0.00000 0.00016 -0.00005 0.00011 -3.02322 D33 -0.97409 0.00000 -0.00002 0.00002 -0.00001 -0.97410 D34 -3.08306 0.00000 0.00004 0.00001 0.00005 -3.08301 D35 -0.99639 -0.00000 0.00012 -0.00003 0.00008 -0.99631 D36 1.05285 0.00000 -0.00007 0.00003 -0.00004 1.05282 D37 0.91951 -0.00001 -0.00022 -0.00001 -0.00023 0.91928 D38 -1.26331 0.00001 -0.00018 0.00025 0.00007 -1.26324 D39 2.96751 -0.00000 -0.00024 0.00008 -0.00016 2.96735 D40 -1.18991 -0.00001 -0.00017 -0.00003 -0.00020 -1.19011 D41 2.91046 0.00001 -0.00013 0.00023 0.00009 2.91055 D42 0.85809 -0.00000 -0.00019 0.00006 -0.00013 0.85795 D43 3.08475 -0.00001 -0.00016 -0.00005 -0.00021 3.08454 D44 0.90193 0.00001 -0.00012 0.00021 0.00009 0.90202 D45 -1.15044 -0.00000 -0.00018 0.00004 -0.00014 -1.15058 D46 -0.92235 0.00000 0.00009 0.00007 0.00016 -0.92220 D47 -3.08244 -0.00000 -0.00005 0.00006 0.00001 -3.08243 D48 1.18578 0.00001 0.00008 0.00012 0.00020 1.18598 D49 1.26021 -0.00000 0.00009 -0.00015 -0.00006 1.26014 D50 -0.89988 -0.00001 -0.00005 -0.00017 -0.00021 -0.90010 D51 -2.91485 -0.00000 0.00008 -0.00010 -0.00002 -2.91487 D52 -2.91908 0.00001 0.00003 0.00005 0.00007 -2.91901 D53 1.20402 0.00000 -0.00011 0.00003 -0.00008 1.20394 D54 -0.81095 0.00001 0.00002 0.00010 0.00011 -0.81083 D55 -1.01775 -0.00001 0.00010 -0.00013 -0.00003 -1.01778 D56 1.08996 -0.00000 0.00007 -0.00008 -0.00001 1.08996 D57 -3.10038 -0.00001 0.00005 -0.00013 -0.00008 -3.10046 D58 3.10426 0.00001 0.00006 0.00012 0.00018 3.10444 D59 -1.07121 0.00001 0.00003 0.00017 0.00020 -1.07101 D60 1.02163 0.00001 0.00001 0.00012 0.00013 1.02176 D61 0.99316 -0.00000 0.00018 -0.00005 0.00013 0.99329 D62 3.10087 -0.00000 0.00015 0.00000 0.00015 3.10102 D63 -1.08947 -0.00000 0.00012 -0.00005 0.00008 -1.08939 D64 3.11488 -0.00001 -0.00370 -0.00008 -0.00378 3.11110 D65 -1.11560 -0.00001 -0.00363 -0.00013 -0.00375 -1.11935 D66 1.02344 -0.00001 -0.00374 -0.00010 -0.00384 1.01960 Item Value Threshold Converged? Maximum Force 0.000180 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.004921 0.001800 NO RMS Displacement 0.000506 0.001200 YES Predicted change in Energy=-1.451674D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016475 -0.011091 0.006171 2 6 0 -0.001744 -0.019457 1.538910 3 6 0 1.430710 0.008173 2.084183 4 6 0 2.230075 1.185942 1.513507 5 6 0 2.237648 1.227230 -0.020858 6 6 0 0.792658 1.168042 -0.550915 7 1 0 0.806981 1.136756 -1.646691 8 1 0 0.306163 2.106966 -0.267658 9 6 0 3.114266 0.122637 -0.619829 10 1 0 4.137413 0.218560 -0.251526 11 1 0 2.752141 -0.876267 -0.371277 12 1 0 3.135279 0.200576 -1.711512 13 8 0 2.816455 2.506093 -0.350758 14 1 0 2.873111 2.578777 -1.310916 15 1 0 1.791234 2.126944 1.860252 16 1 0 3.261753 1.169615 1.875358 17 1 0 1.930269 -0.936879 1.843699 18 1 0 1.417752 0.074657 3.175732 19 1 0 -0.543538 0.859803 1.907706 20 1 0 -0.535202 -0.896080 1.917918 21 1 0 0.390575 -0.956599 -0.368643 22 1 0 -1.044752 0.044914 -0.362569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532832 0.000000 3 C 2.532359 1.532975 0.000000 4 C 2.958367 2.536661 1.533556 0.000000 5 C 2.572010 3.000330 2.562897 1.534939 0.000000 6 C 1.534730 2.531521 2.948923 2.515617 1.540279 7 H 2.174301 3.484095 3.947424 3.466190 2.167563 8 H 2.159917 2.807164 3.346744 2.778898 2.136699 9 C 3.195512 3.793397 3.187341 2.542348 1.532107 10 H 4.168204 4.516075 3.581345 2.772924 2.163268 11 H 2.925103 3.459309 2.925354 2.842124 2.193672 12 H 3.595662 4.522673 4.165317 3.491573 2.172112 13 O 3.806456 4.229834 3.753509 2.358416 1.441993 14 H 4.097785 4.810106 4.496134 3.214164 1.973511 15 H 3.358068 2.815150 2.160859 1.094668 2.132451 16 H 3.954074 3.489628 2.178365 1.093418 2.155863 17 H 2.832561 2.160378 1.095680 2.169166 2.873051 18 H 3.480010 2.168643 1.093649 2.158197 3.495545 19 H 2.156869 1.096653 2.157330 2.820405 3.404314 20 H 2.169576 1.093934 2.170283 3.484985 3.994495 21 H 1.095518 2.161228 2.833552 3.393631 2.881274 22 H 1.093828 2.169707 3.480784 3.942854 3.505536 6 7 8 9 10 6 C 0.000000 7 H 1.096316 0.000000 8 H 1.094756 1.758937 0.000000 9 C 2.547054 2.721479 3.456448 0.000000 10 H 3.489776 3.725768 4.271395 1.091640 0.000000 11 H 2.837436 3.076132 3.859175 1.091202 1.769735 12 H 2.787624 2.510300 3.704448 1.094663 1.770919 13 O 2.434379 2.755452 2.543182 2.417013 2.643404 14 H 2.626035 2.541862 2.810732 2.562885 2.879478 15 H 2.780355 3.774636 2.594964 3.452313 3.688643 16 H 3.461681 4.293229 3.769172 2.709958 2.488959 17 H 3.385119 4.212429 4.044817 2.931449 3.255225 18 H 3.933717 4.975626 4.150041 4.157733 4.377597 19 H 2.815181 3.812393 2.647567 4.506814 5.194686 20 H 3.481228 4.317443 3.808270 4.560325 5.270886 21 H 2.170021 2.487757 3.066391 2.940466 3.928550 22 H 2.161704 2.503997 2.466990 4.167692 5.186262 11 12 13 14 15 11 H 0.000000 12 H 1.761424 0.000000 13 O 3.383034 2.696054 0.000000 14 H 3.582581 2.425912 0.964571 0.000000 15 H 3.862945 4.274909 2.466454 3.380964 0.000000 16 H 3.081024 3.717615 2.634399 3.505585 1.754746 17 H 2.363317 3.922420 4.177921 4.816678 3.067021 18 H 3.907189 5.181786 4.506038 5.340290 2.466142 19 H 4.366829 5.202596 4.370409 4.998788 2.656888 20 H 4.005925 5.277106 5.287275 5.840942 3.815010 21 H 2.362933 3.267376 4.227937 4.421509 4.054387 22 H 3.907051 4.395058 4.578915 4.761247 4.161562 16 17 18 19 20 16 H 0.000000 17 H 2.492222 0.000000 18 H 2.508037 1.749340 0.000000 19 H 3.818019 3.058085 2.463940 0.000000 20 H 4.322705 2.466926 2.517629 1.755932 0.000000 21 H 4.219003 2.695460 3.831601 3.058373 2.467607 22 H 4.981893 3.831747 4.310960 2.463617 2.519073 21 22 21 H 0.000000 22 H 1.750208 0.000000 Stoichiometry C7H14O Framework group C1[X(C7H14O)] Deg. of freedom 60 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 1.307033 1.274425 0.187932 2 6 0 2.088901 0.011144 -0.189399 3 6 0 1.317084 -1.257914 0.189814 4 6 0 -0.094335 -1.261454 -0.409917 5 6 0 -0.908254 -0.009977 -0.053014 6 6 0 -0.105106 1.254138 -0.412774 7 1 0 -0.665107 2.143383 -0.100442 8 1 0 -0.034701 1.292049 -1.504606 9 6 0 -1.348703 -0.011693 1.414416 10 1 0 -1.945642 -0.901571 1.622877 11 1 0 -0.502064 0.002767 2.102686 12 1 0 -1.961302 0.869259 1.631059 13 8 0 -2.081807 -0.085049 -0.887568 14 1 0 -2.650198 0.667810 -0.686243 15 1 0 -0.026799 -1.302902 -1.501713 16 1 0 -0.649560 -2.149816 -0.096708 17 1 0 1.262004 -1.338283 1.281154 18 1 0 1.857857 -2.144836 -0.152241 19 1 0 2.270693 0.011367 -1.270879 20 1 0 3.071235 0.015920 0.291942 21 1 0 1.250186 1.357150 1.278842 22 1 0 1.838136 2.166076 -0.157536 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0446813 1.6993689 1.4865204 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 316 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 448 primitive gaussians, 316 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 419.1382917667 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 300 RedAO= T EigKep= 1.27D-05 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198901/Gau-1541819.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000081 0.000009 0.000012 Ang= 0.01 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) = -350.521828664 A.U. after 7 cycles NFock= 7 Conv=0.39D-08 -V/T= 2.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019808 0.000006589 -0.000006554 2 6 0.000000111 0.000008747 0.000012271 3 6 0.000003199 -0.000006353 -0.000005963 4 6 -0.000013005 -0.000011045 0.000043094 5 6 0.000061529 0.000097081 -0.000042825 6 6 -0.000050376 -0.000025380 -0.000002378 7 1 0.000004579 -0.000004615 -0.000001860 8 1 0.000003629 0.000007563 0.000005111 9 6 0.000037356 -0.000042915 -0.000016126 10 1 -0.000000172 0.000014013 0.000001925 11 1 -0.000021083 0.000005970 0.000010458 12 1 -0.000008176 0.000014756 -0.000000547 13 8 -0.000034442 -0.000057085 0.000035900 14 1 0.000003027 0.000009342 -0.000018235 15 1 -0.000004591 0.000007363 -0.000012930 16 1 0.000007952 -0.000003862 -0.000005235 17 1 0.000007693 -0.000005633 -0.000004947 18 1 -0.000003340 0.000003930 0.000006996 19 1 -0.000006294 -0.000001201 0.000001277 20 1 0.000001472 -0.000012988 -0.000003941 21 1 0.000002318 -0.000005103 -0.000000805 22 1 -0.000011194 0.000000826 0.000005312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097081 RMS 0.000022362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060052 RMS 0.000008762 Search for a local minimum. Step number 9 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -1.62D-07 DEPred=-1.45D-07 R= 1.11D+00 Trust test= 1.11D+00 RLast= 6.66D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00232 0.00259 0.00468 0.00506 0.00653 Eigenvalues --- 0.01792 0.02085 0.03674 0.03775 0.04173 Eigenvalues --- 0.04409 0.04723 0.04787 0.05219 0.05339 Eigenvalues --- 0.05398 0.05569 0.05743 0.06091 0.06426 Eigenvalues --- 0.06762 0.08094 0.08120 0.08208 0.08342 Eigenvalues --- 0.08603 0.08806 0.09170 0.12075 0.12332 Eigenvalues --- 0.14105 0.15405 0.15807 0.15965 0.16138 Eigenvalues --- 0.16512 0.17399 0.20891 0.25062 0.27321 Eigenvalues --- 0.27655 0.28235 0.28689 0.29136 0.29607 Eigenvalues --- 0.31888 0.31900 0.31958 0.31966 0.31978 Eigenvalues --- 0.32003 0.32021 0.32083 0.32135 0.32160 Eigenvalues --- 0.32422 0.32660 0.33935 0.36232 0.58826 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 RFO step: Lambda=-6.21739290D-08. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.13870 -0.13870 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00013193 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89663 0.00000 0.00001 0.00002 0.00003 2.89666 R2 2.90022 -0.00001 -0.00001 -0.00004 -0.00005 2.90017 R3 2.07023 0.00000 -0.00000 0.00000 0.00000 2.07023 R4 2.06704 0.00001 -0.00001 0.00001 0.00001 2.06704 R5 2.89690 0.00000 -0.00000 -0.00000 -0.00000 2.89690 R6 2.07237 0.00000 -0.00000 0.00000 0.00000 2.07238 R7 2.06724 0.00001 -0.00001 0.00001 0.00000 2.06724 R8 2.89800 0.00000 0.00001 0.00000 0.00001 2.89801 R9 2.07054 0.00001 -0.00000 0.00001 0.00001 2.07054 R10 2.06670 0.00001 -0.00001 0.00001 0.00000 2.06670 R11 2.90061 0.00003 -0.00001 0.00009 0.00008 2.90069 R12 2.06862 0.00000 -0.00000 0.00000 0.00000 2.06863 R13 2.06626 0.00001 -0.00000 0.00001 0.00000 2.06626 R14 2.91071 0.00003 0.00003 0.00011 0.00014 2.91084 R15 2.89526 0.00002 0.00002 0.00007 0.00009 2.89535 R16 2.72497 -0.00006 -0.00007 -0.00020 -0.00028 2.72470 R17 2.07174 0.00000 -0.00001 0.00000 -0.00000 2.07173 R18 2.06879 0.00001 -0.00000 0.00001 0.00001 2.06880 R19 2.06290 0.00000 0.00000 -0.00000 -0.00000 2.06290 R20 2.06207 0.00001 -0.00001 -0.00000 -0.00001 2.06206 R21 2.06861 0.00000 0.00000 -0.00000 -0.00000 2.06861 R22 1.82277 0.00002 0.00001 0.00003 0.00004 1.82281 A1 1.94131 0.00001 -0.00000 0.00007 0.00007 1.94137 A2 1.91116 -0.00000 -0.00000 -0.00001 -0.00001 1.91115 A3 1.92453 -0.00001 0.00001 -0.00007 -0.00006 1.92447 A4 1.92092 -0.00000 0.00001 0.00001 0.00001 1.92093 A5 1.91125 0.00000 -0.00001 -0.00001 -0.00002 1.91123 A6 1.85266 0.00000 -0.00000 0.00001 0.00001 1.85267 A7 1.94395 0.00000 -0.00000 0.00002 0.00002 1.94397 A8 1.90408 -0.00000 -0.00000 0.00001 0.00001 1.90409 A9 1.92424 -0.00000 0.00001 -0.00006 -0.00006 1.92418 A10 1.90454 0.00000 0.00001 0.00005 0.00006 1.90459 A11 1.92504 0.00000 -0.00001 -0.00002 -0.00003 1.92501 A12 1.85987 0.00000 -0.00001 0.00001 0.00001 1.85987 A13 1.94824 0.00000 0.00000 0.00002 0.00002 1.94827 A14 1.90967 0.00000 -0.00000 0.00001 0.00001 1.90968 A15 1.92307 -0.00001 0.00001 -0.00003 -0.00002 1.92306 A16 1.92100 -0.00001 -0.00000 -0.00002 -0.00002 1.92098 A17 1.90805 0.00000 -0.00002 -0.00002 -0.00003 1.90802 A18 1.85136 0.00000 0.00001 0.00003 0.00004 1.85140 A19 1.97710 0.00000 0.00001 0.00004 0.00005 1.97715 A20 1.91065 0.00001 -0.00001 0.00005 0.00004 1.91070 A21 1.93606 0.00000 -0.00001 -0.00001 -0.00002 1.93604 A22 1.87077 -0.00001 0.00000 -0.00009 -0.00008 1.87069 A23 1.90346 -0.00000 0.00001 -0.00004 -0.00003 1.90342 A24 1.86112 0.00000 -0.00000 0.00005 0.00005 1.86117 A25 1.91595 -0.00001 -0.00000 -0.00008 -0.00008 1.91587 A26 1.95436 0.00000 -0.00001 -0.00003 -0.00004 1.95433 A27 1.82816 -0.00000 0.00001 0.00002 0.00003 1.82819 A28 1.95468 -0.00000 -0.00003 -0.00006 -0.00009 1.95460 A29 1.90912 0.00001 0.00001 0.00006 0.00006 1.90919 A30 1.89684 0.00000 0.00003 0.00010 0.00012 1.89696 A31 1.98145 -0.00000 0.00001 0.00003 0.00004 1.98149 A32 1.92599 0.00000 0.00002 -0.00000 0.00002 1.92601 A33 1.90787 0.00000 0.00001 0.00006 0.00006 1.90794 A34 1.91007 -0.00000 -0.00002 -0.00005 -0.00008 1.90999 A35 1.87014 -0.00001 -0.00001 -0.00006 -0.00008 1.87007 A36 1.86387 0.00000 -0.00001 0.00003 0.00002 1.86389 A37 1.91879 -0.00001 0.00000 -0.00002 -0.00002 1.91877 A38 1.96173 -0.00003 -0.00001 -0.00015 -0.00016 1.96157 A39 1.92787 -0.00001 -0.00001 -0.00008 -0.00009 1.92778 A40 1.89086 0.00002 0.00001 0.00012 0.00013 1.89099 A41 1.88832 0.00001 0.00001 0.00006 0.00007 1.88839 A42 1.87413 0.00002 0.00000 0.00009 0.00009 1.87422 A43 1.89456 0.00001 0.00003 0.00010 0.00013 1.89469 D1 -0.94363 -0.00000 -0.00001 0.00012 0.00011 -0.94352 D2 1.15980 0.00000 -0.00000 0.00020 0.00020 1.16000 D3 -3.08665 0.00000 -0.00000 0.00018 0.00018 -3.08647 D4 1.18335 0.00000 -0.00000 0.00017 0.00017 1.18352 D5 -2.99640 0.00000 0.00001 0.00025 0.00026 -2.99615 D6 -0.95967 0.00000 0.00000 0.00023 0.00024 -0.95943 D7 -3.06751 -0.00000 -0.00000 0.00014 0.00014 -3.06737 D8 -0.96407 0.00000 0.00001 0.00022 0.00022 -0.96385 D9 1.07266 -0.00000 0.00001 0.00020 0.00020 1.07287 D10 0.94952 0.00000 -0.00000 -0.00006 -0.00006 0.94946 D11 3.10106 -0.00000 -0.00001 -0.00011 -0.00012 3.10095 D12 -1.13728 0.00001 0.00000 -0.00004 -0.00004 -1.13731 D13 -1.17178 -0.00000 -0.00000 -0.00010 -0.00010 -1.17188 D14 0.97977 -0.00000 -0.00001 -0.00015 -0.00016 0.97960 D15 3.02461 0.00000 0.00000 -0.00008 -0.00008 3.02453 D16 3.08111 -0.00000 -0.00000 -0.00011 -0.00011 3.08100 D17 -1.05053 -0.00001 -0.00001 -0.00016 -0.00016 -1.05070 D18 0.99431 0.00000 0.00000 -0.00009 -0.00008 0.99423 D19 0.94699 -0.00000 0.00000 -0.00011 -0.00010 0.94689 D20 -1.18366 0.00000 0.00000 -0.00011 -0.00010 -1.18376 D21 3.07049 -0.00000 -0.00001 -0.00014 -0.00014 3.07034 D22 -1.15618 -0.00000 0.00000 -0.00016 -0.00016 -1.15634 D23 2.99636 0.00000 0.00000 -0.00016 -0.00016 2.99620 D24 0.96732 -0.00000 -0.00001 -0.00019 -0.00020 0.96712 D25 3.08955 -0.00001 0.00001 -0.00019 -0.00019 3.08936 D26 0.95890 -0.00000 0.00001 -0.00019 -0.00019 0.95871 D27 -1.07014 -0.00000 -0.00001 -0.00022 -0.00023 -1.07037 D28 -0.95085 -0.00000 0.00001 -0.00002 -0.00001 -0.95086 D29 1.13585 -0.00001 0.00001 -0.00006 -0.00005 1.13580 D30 -3.09821 0.00000 -0.00000 0.00002 0.00002 -3.09819 D31 1.17326 0.00000 0.00001 0.00000 0.00001 1.17328 D32 -3.02322 -0.00001 0.00001 -0.00005 -0.00003 -3.02325 D33 -0.97410 0.00000 -0.00000 0.00004 0.00004 -0.97406 D34 -3.08301 0.00000 0.00001 0.00002 0.00003 -3.08298 D35 -0.99631 -0.00000 0.00001 -0.00003 -0.00002 -0.99633 D36 1.05282 0.00001 -0.00000 0.00006 0.00005 1.05287 D37 0.91928 -0.00000 -0.00003 0.00002 -0.00001 0.91927 D38 -1.26324 0.00001 0.00001 0.00018 0.00019 -1.26305 D39 2.96735 0.00000 -0.00002 0.00006 0.00004 2.96739 D40 -1.19011 -0.00001 -0.00003 -0.00001 -0.00003 -1.19015 D41 2.91055 0.00000 0.00001 0.00015 0.00016 2.91071 D42 0.85795 -0.00000 -0.00002 0.00004 0.00002 0.85797 D43 3.08454 -0.00000 -0.00003 0.00000 -0.00003 3.08451 D44 0.90202 0.00000 0.00001 0.00016 0.00017 0.90218 D45 -1.15058 -0.00000 -0.00002 0.00004 0.00002 -1.15055 D46 -0.92220 0.00000 0.00002 0.00003 0.00005 -0.92215 D47 -3.08243 0.00000 0.00000 0.00005 0.00005 -3.08238 D48 1.18598 0.00000 0.00003 0.00007 0.00010 1.18608 D49 1.26014 -0.00000 -0.00001 -0.00011 -0.00012 1.26002 D50 -0.90010 -0.00000 -0.00003 -0.00009 -0.00012 -0.90021 D51 -2.91487 -0.00000 -0.00000 -0.00006 -0.00007 -2.91493 D52 -2.91901 0.00000 0.00001 0.00001 0.00002 -2.91898 D53 1.20394 0.00000 -0.00001 0.00004 0.00003 1.20396 D54 -0.81083 0.00001 0.00002 0.00006 0.00008 -0.81076 D55 -1.01778 -0.00001 -0.00000 -0.00003 -0.00003 -1.01782 D56 1.08996 -0.00000 -0.00000 0.00001 0.00001 1.08996 D57 -3.10046 -0.00001 -0.00001 -0.00004 -0.00005 -3.10051 D58 3.10444 0.00001 0.00002 0.00014 0.00016 3.10460 D59 -1.07101 0.00001 0.00003 0.00017 0.00020 -1.07081 D60 1.02176 0.00001 0.00002 0.00013 0.00014 1.02191 D61 0.99329 -0.00000 0.00002 0.00003 0.00005 0.99334 D62 3.10102 0.00000 0.00002 0.00007 0.00009 3.10112 D63 -1.08939 -0.00000 0.00001 0.00003 0.00004 -1.08936 D64 3.11110 0.00000 -0.00052 0.00006 -0.00046 3.11064 D65 -1.11935 -0.00000 -0.00052 0.00001 -0.00051 -1.11986 D66 1.01960 -0.00000 -0.00053 0.00004 -0.00050 1.01911 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000821 0.001800 YES RMS Displacement 0.000132 0.001200 YES Predicted change in Energy=-3.108670D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5328 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5347 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0955 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0938 -DE/DX = 0.0 ! ! R5 R(2,3) 1.533 -DE/DX = 0.0 ! ! R6 R(2,19) 1.0967 -DE/DX = 0.0 ! ! R7 R(2,20) 1.0939 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5336 -DE/DX = 0.0 ! ! R9 R(3,17) 1.0957 -DE/DX = 0.0 ! ! R10 R(3,18) 1.0936 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5349 -DE/DX = 0.0 ! ! R12 R(4,15) 1.0947 -DE/DX = 0.0 ! ! R13 R(4,16) 1.0934 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5403 -DE/DX = 0.0 ! ! R15 R(5,9) 1.5321 -DE/DX = 0.0 ! ! R16 R(5,13) 1.442 -DE/DX = -0.0001 ! ! R17 R(6,7) 1.0963 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0948 -DE/DX = 0.0 ! ! R19 R(9,10) 1.0916 -DE/DX = 0.0 ! ! R20 R(9,11) 1.0912 -DE/DX = 0.0 ! ! R21 R(9,12) 1.0947 -DE/DX = 0.0 ! ! R22 R(13,14) 0.9646 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.2287 -DE/DX = 0.0 ! ! A2 A(2,1,21) 109.5015 -DE/DX = 0.0 ! ! A3 A(2,1,22) 110.2674 -DE/DX = 0.0 ! ! A4 A(6,1,21) 110.0606 -DE/DX = 0.0 ! ! A5 A(6,1,22) 109.5066 -DE/DX = 0.0 ! ! A6 A(21,1,22) 106.1495 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.3802 -DE/DX = 0.0 ! ! A8 A(1,2,19) 109.0958 -DE/DX = 0.0 ! ! A9 A(1,2,20) 110.2508 -DE/DX = 0.0 ! ! A10 A(3,2,19) 109.1218 -DE/DX = 0.0 ! ! A11 A(3,2,20) 110.2968 -DE/DX = 0.0 ! ! A12 A(19,2,20) 106.5625 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.6261 -DE/DX = 0.0 ! ! A14 A(2,3,17) 109.4159 -DE/DX = 0.0 ! ! A15 A(2,3,18) 110.1841 -DE/DX = 0.0 ! ! A16 A(4,3,17) 110.0651 -DE/DX = 0.0 ! ! A17 A(4,3,18) 109.3234 -DE/DX = 0.0 ! ! A18 A(17,3,18) 106.0751 -DE/DX = 0.0 ! ! A19 A(3,4,5) 113.2794 -DE/DX = 0.0 ! ! A20 A(3,4,15) 109.4723 -DE/DX = 0.0 ! ! A21 A(3,4,16) 110.9283 -DE/DX = 0.0 ! ! A22 A(5,4,15) 107.1872 -DE/DX = 0.0 ! ! A23 A(5,4,16) 109.06 -DE/DX = 0.0 ! ! A24 A(15,4,16) 106.6344 -DE/DX = 0.0 ! ! A25 A(4,5,6) 109.7758 -DE/DX = 0.0 ! ! A26 A(4,5,9) 111.9767 -DE/DX = 0.0 ! ! A27 A(4,5,13) 104.7458 -DE/DX = 0.0 ! ! A28 A(6,5,9) 111.9951 -DE/DX = 0.0 ! ! A29 A(6,5,13) 109.3848 -DE/DX = 0.0 ! ! A30 A(9,5,13) 108.6809 -DE/DX = 0.0 ! ! A31 A(1,6,5) 113.5286 -DE/DX = 0.0 ! ! A32 A(1,6,7) 110.351 -DE/DX = 0.0 ! ! A33 A(1,6,8) 109.3131 -DE/DX = 0.0 ! ! A34 A(5,6,7) 109.4389 -DE/DX = 0.0 ! ! A35 A(5,6,8) 107.1514 -DE/DX = 0.0 ! ! A36 A(7,6,8) 106.7917 -DE/DX = 0.0 ! ! A37 A(5,9,10) 109.9387 -DE/DX = 0.0 ! ! A38 A(5,9,11) 112.399 -DE/DX = 0.0 ! ! A39 A(5,9,12) 110.4588 -DE/DX = 0.0 ! ! A40 A(10,9,11) 108.3382 -DE/DX = 0.0 ! ! A41 A(10,9,12) 108.193 -DE/DX = 0.0 ! ! A42 A(11,9,12) 107.3798 -DE/DX = 0.0 ! ! A43 A(5,13,14) 108.5505 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -54.0662 -DE/DX = 0.0 ! ! D2 D(6,1,2,19) 66.4517 -DE/DX = 0.0 ! ! D3 D(6,1,2,20) -176.852 -DE/DX = 0.0 ! ! D4 D(21,1,2,3) 67.8007 -DE/DX = 0.0 ! ! D5 D(21,1,2,19) -171.6813 -DE/DX = 0.0 ! ! D6 D(21,1,2,20) -54.985 -DE/DX = 0.0 ! ! D7 D(22,1,2,3) -175.7553 -DE/DX = 0.0 ! ! D8 D(22,1,2,19) -55.2373 -DE/DX = 0.0 ! ! D9 D(22,1,2,20) 61.4589 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 54.4036 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 177.6779 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -65.1612 -DE/DX = 0.0 ! ! D13 D(21,1,6,5) -67.1379 -DE/DX = 0.0 ! ! D14 D(21,1,6,7) 56.1364 -DE/DX = 0.0 ! ! D15 D(21,1,6,8) 173.2973 -DE/DX = 0.0 ! ! D16 D(22,1,6,5) 176.5346 -DE/DX = 0.0 ! ! D17 D(22,1,6,7) -60.1911 -DE/DX = 0.0 ! ! D18 D(22,1,6,8) 56.9698 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 54.2585 -DE/DX = 0.0 ! ! D20 D(1,2,3,17) -67.8185 -DE/DX = 0.0 ! ! D21 D(1,2,3,18) 175.926 -DE/DX = 0.0 ! ! D22 D(19,2,3,4) -66.2441 -DE/DX = 0.0 ! ! D23 D(19,2,3,17) 171.6789 -DE/DX = 0.0 ! ! D24 D(19,2,3,18) 55.4234 -DE/DX = 0.0 ! ! D25 D(20,2,3,4) 177.0179 -DE/DX = 0.0 ! ! D26 D(20,2,3,17) 54.9409 -DE/DX = 0.0 ! ! D27 D(20,2,3,18) -61.3146 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -54.4797 -DE/DX = 0.0 ! ! D29 D(2,3,4,15) 65.0795 -DE/DX = 0.0 ! ! D30 D(2,3,4,16) -177.5144 -DE/DX = 0.0 ! ! D31 D(17,3,4,5) 67.2229 -DE/DX = 0.0 ! ! D32 D(17,3,4,15) -173.2179 -DE/DX = 0.0 ! ! D33 D(17,3,4,16) -55.8118 -DE/DX = 0.0 ! ! D34 D(18,3,4,5) -176.6434 -DE/DX = 0.0 ! ! D35 D(18,3,4,15) -57.0842 -DE/DX = 0.0 ! ! D36 D(18,3,4,16) 60.3219 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 52.6711 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) -72.3783 -DE/DX = 0.0 ! ! D39 D(3,4,5,13) 170.0167 -DE/DX = 0.0 ! ! D40 D(15,4,5,6) -68.1885 -DE/DX = 0.0 ! ! D41 D(15,4,5,9) 166.7621 -DE/DX = 0.0 ! ! D42 D(15,4,5,13) 49.1571 -DE/DX = 0.0 ! ! D43 D(16,4,5,6) 176.7311 -DE/DX = 0.0 ! ! D44 D(16,4,5,9) 51.6817 -DE/DX = 0.0 ! ! D45 D(16,4,5,13) -65.9233 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -52.8379 -DE/DX = 0.0 ! ! D47 D(4,5,6,7) -176.6105 -DE/DX = 0.0 ! ! D48 D(4,5,6,8) 67.9516 -DE/DX = 0.0 ! ! D49 D(9,5,6,1) 72.2009 -DE/DX = 0.0 ! ! D50 D(9,5,6,7) -51.5717 -DE/DX = 0.0 ! ! D51 D(9,5,6,8) -167.0096 -DE/DX = 0.0 ! ! D52 D(13,5,6,1) -167.2468 -DE/DX = 0.0 ! ! D53 D(13,5,6,7) 68.9806 -DE/DX = 0.0 ! ! D54 D(13,5,6,8) -46.4573 -DE/DX = 0.0 ! ! D55 D(4,5,9,10) -58.3147 -DE/DX = 0.0 ! ! D56 D(4,5,9,11) 62.4499 -DE/DX = 0.0 ! ! D57 D(4,5,9,12) -177.6434 -DE/DX = 0.0 ! ! D58 D(6,5,9,10) 177.8714 -DE/DX = 0.0 ! ! D59 D(6,5,9,11) -61.3641 -DE/DX = 0.0 ! ! D60 D(6,5,9,12) 58.5426 -DE/DX = 0.0 ! ! D61 D(13,5,9,10) 56.9111 -DE/DX = 0.0 ! ! D62 D(13,5,9,11) 177.6756 -DE/DX = 0.0 ! ! D63 D(13,5,9,12) -62.4177 -DE/DX = 0.0 ! ! D64 D(4,5,13,14) 178.2528 -DE/DX = 0.0 ! ! D65 D(6,5,13,14) -64.1342 -DE/DX = 0.0 ! ! D66 D(9,5,13,14) 58.419 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016475 -0.011091 0.006171 2 6 0 -0.001744 -0.019457 1.538910 3 6 0 1.430710 0.008173 2.084183 4 6 0 2.230075 1.185942 1.513507 5 6 0 2.237648 1.227230 -0.020858 6 6 0 0.792658 1.168042 -0.550915 7 1 0 0.806981 1.136756 -1.646691 8 1 0 0.306163 2.106966 -0.267658 9 6 0 3.114266 0.122637 -0.619829 10 1 0 4.137413 0.218560 -0.251526 11 1 0 2.752141 -0.876267 -0.371277 12 1 0 3.135279 0.200576 -1.711512 13 8 0 2.816455 2.506093 -0.350758 14 1 0 2.873111 2.578777 -1.310916 15 1 0 1.791234 2.126944 1.860252 16 1 0 3.261753 1.169615 1.875358 17 1 0 1.930269 -0.936879 1.843699 18 1 0 1.417752 0.074657 3.175732 19 1 0 -0.543538 0.859803 1.907706 20 1 0 -0.535202 -0.896080 1.917918 21 1 0 0.390575 -0.956599 -0.368643 22 1 0 -1.044752 0.044914 -0.362569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532832 0.000000 3 C 2.532359 1.532975 0.000000 4 C 2.958367 2.536661 1.533556 0.000000 5 C 2.572010 3.000330 2.562897 1.534939 0.000000 6 C 1.534730 2.531521 2.948923 2.515617 1.540279 7 H 2.174301 3.484095 3.947424 3.466190 2.167563 8 H 2.159917 2.807164 3.346744 2.778898 2.136699 9 C 3.195512 3.793397 3.187341 2.542348 1.532107 10 H 4.168204 4.516075 3.581345 2.772924 2.163268 11 H 2.925103 3.459309 2.925354 2.842124 2.193672 12 H 3.595662 4.522673 4.165317 3.491573 2.172112 13 O 3.806456 4.229834 3.753509 2.358416 1.441993 14 H 4.097785 4.810106 4.496134 3.214164 1.973511 15 H 3.358068 2.815150 2.160859 1.094668 2.132451 16 H 3.954074 3.489628 2.178365 1.093418 2.155863 17 H 2.832561 2.160378 1.095680 2.169166 2.873051 18 H 3.480010 2.168643 1.093649 2.158197 3.495545 19 H 2.156869 1.096653 2.157330 2.820405 3.404314 20 H 2.169576 1.093934 2.170283 3.484985 3.994495 21 H 1.095518 2.161228 2.833552 3.393631 2.881274 22 H 1.093828 2.169707 3.480784 3.942854 3.505536 6 7 8 9 10 6 C 0.000000 7 H 1.096316 0.000000 8 H 1.094756 1.758937 0.000000 9 C 2.547054 2.721479 3.456448 0.000000 10 H 3.489776 3.725768 4.271395 1.091640 0.000000 11 H 2.837436 3.076132 3.859175 1.091202 1.769735 12 H 2.787624 2.510300 3.704448 1.094663 1.770919 13 O 2.434379 2.755452 2.543182 2.417013 2.643404 14 H 2.626035 2.541862 2.810732 2.562885 2.879478 15 H 2.780355 3.774636 2.594964 3.452313 3.688643 16 H 3.461681 4.293229 3.769172 2.709958 2.488959 17 H 3.385119 4.212429 4.044817 2.931449 3.255225 18 H 3.933717 4.975626 4.150041 4.157733 4.377597 19 H 2.815181 3.812393 2.647567 4.506814 5.194686 20 H 3.481228 4.317443 3.808270 4.560325 5.270886 21 H 2.170021 2.487757 3.066391 2.940466 3.928550 22 H 2.161704 2.503997 2.466990 4.167692 5.186262 11 12 13 14 15 11 H 0.000000 12 H 1.761424 0.000000 13 O 3.383034 2.696054 0.000000 14 H 3.582581 2.425912 0.964571 0.000000 15 H 3.862945 4.274909 2.466454 3.380964 0.000000 16 H 3.081024 3.717615 2.634399 3.505585 1.754746 17 H 2.363317 3.922420 4.177921 4.816678 3.067021 18 H 3.907189 5.181786 4.506038 5.340290 2.466142 19 H 4.366829 5.202596 4.370409 4.998788 2.656888 20 H 4.005925 5.277106 5.287275 5.840942 3.815010 21 H 2.362933 3.267376 4.227937 4.421509 4.054387 22 H 3.907051 4.395058 4.578915 4.761247 4.161562 16 17 18 19 20 16 H 0.000000 17 H 2.492222 0.000000 18 H 2.508037 1.749340 0.000000 19 H 3.818019 3.058085 2.463940 0.000000 20 H 4.322705 2.466926 2.517629 1.755932 0.000000 21 H 4.219003 2.695460 3.831601 3.058373 2.467607 22 H 4.981893 3.831747 4.310960 2.463617 2.519073 21 22 21 H 0.000000 22 H 1.750208 0.000000 Stoichiometry C7H14O Framework group C1[X(C7H14O)] Deg. of freedom 60 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 1.307033 1.274425 0.187932 2 6 0 2.088901 0.011144 -0.189399 3 6 0 1.317084 -1.257914 0.189814 4 6 0 -0.094335 -1.261454 -0.409917 5 6 0 -0.908254 -0.009977 -0.053014 6 6 0 -0.105106 1.254138 -0.412774 7 1 0 -0.665107 2.143383 -0.100442 8 1 0 -0.034701 1.292049 -1.504606 9 6 0 -1.348703 -0.011693 1.414416 10 1 0 -1.945642 -0.901571 1.622877 11 1 0 -0.502064 0.002767 2.102686 12 1 0 -1.961302 0.869259 1.631059 13 8 0 -2.081807 -0.085049 -0.887568 14 1 0 -2.650198 0.667810 -0.686243 15 1 0 -0.026799 -1.302902 -1.501713 16 1 0 -0.649560 -2.149816 -0.096708 17 1 0 1.262004 -1.338283 1.281154 18 1 0 1.857857 -2.144836 -0.152241 19 1 0 2.270693 0.011367 -1.270879 20 1 0 3.071235 0.015920 0.291942 21 1 0 1.250186 1.357150 1.278842 22 1 0 1.838136 2.166076 -0.157536 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0446813 1.6993689 1.4865204 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.11739 -10.22508 -10.16673 -10.16489 -10.16432 Alpha occ. eigenvalues -- -10.16370 -10.16025 -10.15957 -1.01945 -0.83185 Alpha occ. eigenvalues -- -0.75533 -0.74603 -0.68900 -0.62030 -0.59945 Alpha occ. eigenvalues -- -0.53946 -0.50328 -0.47218 -0.45571 -0.45024 Alpha occ. eigenvalues -- -0.42203 -0.41695 -0.39791 -0.38190 -0.37710 Alpha occ. eigenvalues -- -0.35630 -0.34381 -0.34010 -0.32440 -0.32161 Alpha occ. eigenvalues -- -0.30184 -0.27187 Alpha virt. eigenvalues -- -0.00177 0.01113 0.01850 0.02262 0.03563 Alpha virt. eigenvalues -- 0.04211 0.05023 0.05433 0.05708 0.07627 Alpha virt. eigenvalues -- 0.08090 0.08467 0.08737 0.09147 0.09397 Alpha virt. eigenvalues -- 0.10268 0.11213 0.12643 0.13082 0.13250 Alpha virt. eigenvalues -- 0.13939 0.15178 0.15534 0.16142 0.16949 Alpha virt. eigenvalues -- 0.17192 0.17801 0.18029 0.19430 0.20143 Alpha virt. eigenvalues -- 0.20298 0.20910 0.20944 0.21778 0.22554 Alpha virt. eigenvalues -- 0.23274 0.24063 0.25146 0.25689 0.26188 Alpha virt. eigenvalues -- 0.26678 0.27514 0.28088 0.28682 0.29491 Alpha virt. eigenvalues -- 0.30349 0.31154 0.32384 0.32560 0.33704 Alpha virt. eigenvalues -- 0.35055 0.36112 0.36765 0.39151 0.40699 Alpha virt. eigenvalues -- 0.41681 0.43247 0.43736 0.44964 0.47083 Alpha virt. eigenvalues -- 0.47899 0.49736 0.51161 0.52578 0.53881 Alpha virt. eigenvalues -- 0.54694 0.55865 0.57916 0.57942 0.58604 Alpha virt. eigenvalues -- 0.59698 0.60580 0.61784 0.62706 0.63422 Alpha virt. eigenvalues -- 0.63748 0.64057 0.66021 0.66877 0.67816 Alpha virt. eigenvalues -- 0.68413 0.70224 0.71328 0.73204 0.73740 Alpha virt. eigenvalues -- 0.73773 0.74813 0.75508 0.77316 0.80444 Alpha virt. eigenvalues -- 0.82797 0.83274 0.85396 0.86538 0.89416 Alpha virt. eigenvalues -- 0.90711 0.91140 0.94285 0.95219 0.97519 Alpha virt. eigenvalues -- 1.01076 1.02256 1.04306 1.07077 1.08777 Alpha virt. eigenvalues -- 1.11043 1.12976 1.13357 1.14876 1.18024 Alpha virt. eigenvalues -- 1.18490 1.21526 1.23164 1.24133 1.26198 Alpha virt. eigenvalues -- 1.27031 1.28224 1.28905 1.31755 1.33044 Alpha virt. eigenvalues -- 1.34131 1.34522 1.35452 1.37181 1.38099 Alpha virt. eigenvalues -- 1.38805 1.40183 1.41517 1.42169 1.45003 Alpha virt. eigenvalues -- 1.48315 1.50444 1.53132 1.56710 1.57810 Alpha virt. eigenvalues -- 1.59649 1.68359 1.72514 1.75206 1.77861 Alpha virt. eigenvalues -- 1.79687 1.80623 1.80861 1.83322 1.84382 Alpha virt. eigenvalues -- 1.87551 1.89986 1.92915 1.93772 1.96172 Alpha virt. eigenvalues -- 2.00948 2.05090 2.08164 2.09052 2.12170 Alpha virt. eigenvalues -- 2.14144 2.17124 2.18335 2.20575 2.21325 Alpha virt. eigenvalues -- 2.21900 2.27750 2.28826 2.29820 2.32714 Alpha virt. eigenvalues -- 2.33111 2.34513 2.35382 2.36340 2.38163 Alpha virt. eigenvalues -- 2.38419 2.39114 2.40698 2.41709 2.48912 Alpha virt. eigenvalues -- 2.50798 2.51379 2.54673 2.59592 2.61325 Alpha virt. eigenvalues -- 2.65000 2.67936 2.70485 2.75516 2.76749 Alpha virt. eigenvalues -- 2.78236 2.78471 2.81227 2.83187 2.85843 Alpha virt. eigenvalues -- 2.86558 2.87529 2.90313 2.94338 2.95257 Alpha virt. eigenvalues -- 2.97091 2.99641 3.04477 3.06110 3.18655 Alpha virt. eigenvalues -- 3.23499 3.27647 3.28417 3.30410 3.33661 Alpha virt. eigenvalues -- 3.34247 3.35057 3.37136 3.38106 3.40859 Alpha virt. eigenvalues -- 3.47853 3.49278 3.51173 3.52512 3.53672 Alpha virt. eigenvalues -- 3.54864 3.58736 3.60603 3.61964 3.62993 Alpha virt. eigenvalues -- 3.63873 3.64903 3.66914 3.68114 3.71029 Alpha virt. eigenvalues -- 3.71200 3.71621 3.72794 3.76519 3.81314 Alpha virt. eigenvalues -- 3.81728 3.83571 3.89715 3.95569 3.98566 Alpha virt. eigenvalues -- 3.99417 4.02127 4.09391 4.16523 4.24440 Alpha virt. eigenvalues -- 4.24941 4.26739 4.27172 4.29135 4.31611 Alpha virt. eigenvalues -- 4.32854 4.39450 4.44972 4.50993 4.54209 Alpha virt. eigenvalues -- 4.55867 4.58230 5.19775 5.46678 5.84646 Alpha virt. eigenvalues -- 6.92588 7.04783 7.09420 7.20067 7.37131 Alpha virt. eigenvalues -- 23.81415 23.93012 23.98656 23.98974 24.03122 Alpha virt. eigenvalues -- 24.04902 24.12133 50.04745 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.405696 0.034336 0.071996 -0.044654 -0.031794 0.195375 2 C 0.034336 5.359840 0.147678 0.031383 -0.120192 0.038117 3 C 0.071996 0.147678 5.090051 0.286349 -0.035182 -0.041820 4 C -0.044654 0.031383 0.286349 5.733196 -0.222215 -0.037209 5 C -0.031794 -0.120192 -0.035182 -0.222215 5.652538 -0.015256 6 C 0.195375 0.038117 -0.041820 -0.037209 -0.015256 5.363174 7 H -0.044961 0.022086 -0.008944 0.013209 -0.010824 0.403840 8 H -0.046344 -0.006478 0.004922 -0.028256 0.009348 0.423125 9 C -0.100943 0.020799 -0.017405 -0.115950 0.147958 0.129252 10 H 0.004479 -0.003336 -0.002536 -0.016081 -0.037963 0.013847 11 H -0.007612 0.008981 -0.002464 0.005289 -0.057617 -0.010380 12 H -0.008500 -0.000326 0.000799 0.016256 0.013568 -0.030802 13 O 0.031266 -0.004539 0.007998 -0.230104 0.251485 -0.010352 14 H 0.000289 0.001133 -0.003908 0.060039 0.048858 -0.046272 15 H -0.000770 -0.002970 -0.040670 0.396792 0.049679 -0.029350 16 H -0.005241 0.016212 -0.042013 0.396444 -0.034240 0.017429 17 H -0.007827 -0.058220 0.460283 -0.084959 0.068493 -0.014238 18 H 0.014479 -0.034491 0.411128 -0.017183 -0.027842 0.004234 19 H -0.057712 0.454456 -0.062139 -0.009259 0.026860 -0.007846 20 H -0.037848 0.407394 -0.028842 0.011459 -0.010944 0.011708 21 H 0.459085 -0.059961 -0.001867 -0.012050 0.054841 -0.078103 22 H 0.388453 -0.028007 0.010926 0.001639 -0.019748 -0.012308 7 8 9 10 11 12 1 C -0.044961 -0.046344 -0.100943 0.004479 -0.007612 -0.008500 2 C 0.022086 -0.006478 0.020799 -0.003336 0.008981 -0.000326 3 C -0.008944 0.004922 -0.017405 -0.002536 -0.002464 0.000799 4 C 0.013209 -0.028256 -0.115950 -0.016081 0.005289 0.016256 5 C -0.010824 0.009348 0.147958 -0.037963 -0.057617 0.013568 6 C 0.403840 0.423125 0.129252 0.013847 -0.010380 -0.030802 7 H 0.611061 -0.039262 -0.023288 -0.000029 0.000168 0.002427 8 H -0.039262 0.564680 0.006132 -0.000354 -0.000146 -0.000062 9 C -0.023288 0.006132 5.234432 0.423803 0.427454 0.387713 10 H -0.000029 -0.000354 0.423803 0.541701 -0.030934 -0.028324 11 H 0.000168 -0.000146 0.427454 -0.030934 0.573701 -0.033224 12 H 0.002427 -0.000062 0.387713 -0.028324 -0.033224 0.572196 13 O -0.009483 -0.010467 0.027939 -0.005484 0.011351 -0.013720 14 H 0.005441 -0.000134 -0.043203 -0.000438 -0.000064 0.004272 15 H -0.000199 -0.002182 -0.002839 -0.000092 -0.000241 -0.000433 16 H -0.000301 -0.000130 0.001319 0.002260 0.000305 0.000034 17 H -0.000080 -0.000482 -0.016369 0.000040 -0.001689 -0.000185 18 H 0.000148 -0.000080 0.004964 -0.000043 0.000191 0.000033 19 H -0.000216 0.000055 -0.003971 0.000008 -0.000114 0.000010 20 H -0.000358 0.000062 0.002706 0.000007 -0.000088 0.000006 21 H -0.007442 0.006701 -0.014975 -0.000191 -0.001402 0.000262 22 H -0.003926 -0.006687 0.010352 0.000025 0.000280 -0.000047 13 14 15 16 17 18 1 C 0.031266 0.000289 -0.000770 -0.005241 -0.007827 0.014479 2 C -0.004539 0.001133 -0.002970 0.016212 -0.058220 -0.034491 3 C 0.007998 -0.003908 -0.040670 -0.042013 0.460283 0.411128 4 C -0.230104 0.060039 0.396792 0.396444 -0.084959 -0.017183 5 C 0.251485 0.048858 0.049679 -0.034240 0.068493 -0.027842 6 C -0.010352 -0.046272 -0.029350 0.017429 -0.014238 0.004234 7 H -0.009483 0.005441 -0.000199 -0.000301 -0.000080 0.000148 8 H -0.010467 -0.000134 -0.002182 -0.000130 -0.000482 -0.000080 9 C 0.027939 -0.043203 -0.002839 0.001319 -0.016369 0.004964 10 H -0.005484 -0.000438 -0.000092 0.002260 0.000040 -0.000043 11 H 0.011351 -0.000064 -0.000241 0.000305 -0.001689 0.000191 12 H -0.013720 0.004272 -0.000433 0.000034 -0.000185 0.000033 13 O 8.174635 0.239584 -0.009318 0.003226 -0.001150 -0.000075 14 H 0.239584 0.494559 -0.001009 -0.000593 -0.000013 0.000034 15 H -0.009318 -0.001009 0.558065 -0.035366 0.006438 -0.007407 16 H 0.003226 -0.000593 -0.035366 0.588024 -0.007215 -0.004059 17 H -0.001150 -0.000013 0.006438 -0.007215 0.594934 -0.038123 18 H -0.000075 0.000034 -0.007407 -0.004059 -0.038123 0.602536 19 H -0.000850 0.000015 -0.000152 -0.000156 0.007450 -0.007348 20 H 0.000215 -0.000009 0.000000 -0.000306 -0.007290 -0.004481 21 H -0.001133 0.000070 -0.000484 -0.000071 -0.001888 -0.000051 22 H -0.000401 -0.000021 -0.000045 0.000145 -0.000013 -0.000323 19 20 21 22 1 C -0.057712 -0.037848 0.459085 0.388453 2 C 0.454456 0.407394 -0.059961 -0.028007 3 C -0.062139 -0.028842 -0.001867 0.010926 4 C -0.009259 0.011459 -0.012050 0.001639 5 C 0.026860 -0.010944 0.054841 -0.019748 6 C -0.007846 0.011708 -0.078103 -0.012308 7 H -0.000216 -0.000358 -0.007442 -0.003926 8 H 0.000055 0.000062 0.006701 -0.006687 9 C -0.003971 0.002706 -0.014975 0.010352 10 H 0.000008 0.000007 -0.000191 0.000025 11 H -0.000114 -0.000088 -0.001402 0.000280 12 H 0.000010 0.000006 0.000262 -0.000047 13 O -0.000850 0.000215 -0.001133 -0.000401 14 H 0.000015 -0.000009 0.000070 -0.000021 15 H -0.000152 0.000000 -0.000484 -0.000045 16 H -0.000156 -0.000306 -0.000071 0.000145 17 H 0.007450 -0.007290 -0.001888 -0.000013 18 H -0.007348 -0.004481 -0.000051 -0.000323 19 H 0.598151 -0.039808 0.007470 -0.007471 20 H -0.039808 0.606400 -0.007211 -0.004127 21 H 0.007470 -0.007211 0.594116 -0.038009 22 H -0.007471 -0.004127 -0.038009 0.606426 Mulliken charges: 1 1 C -0.211246 2 C -0.223894 3 C -0.204339 4 C -0.134135 5 C 0.300189 6 C -0.266164 7 H 0.090933 8 H 0.126039 9 C -0.485879 10 H 0.139633 11 H 0.118255 12 H 0.118048 13 O -0.450623 14 H 0.241370 15 H 0.122552 16 H 0.104292 17 H 0.102104 18 H 0.103760 19 H 0.102567 20 H 0.101356 21 H 0.102295 22 H 0.102888 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006063 2 C -0.019972 3 C 0.001525 4 C 0.092709 5 C 0.300189 6 C -0.049192 9 C -0.109942 13 O -0.209253 Electronic spatial extent (au): = 990.1224 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6872 Y= 1.0399 Z= 1.1042 Tot= 1.6652 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.5671 YY= -51.4052 ZZ= -53.8964 XY= -3.4777 XZ= -2.5163 YZ= -0.9176 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0558 YY= 1.2177 ZZ= -1.2735 XY= -3.4777 XZ= -2.5163 YZ= -0.9176 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.7839 YYY= -0.3689 ZZZ= -2.0706 XYY= -5.1416 XXY= 10.1154 XXZ= 2.8847 XZZ= 2.2978 YZZ= 0.3770 YYZ= -1.7914 XYZ= 2.8108 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -692.0353 YYYY= -383.7409 ZZZZ= -260.1920 XXXY= -29.6657 XXXZ= 5.8884 YYYX= -1.8528 YYYZ= -0.4717 ZZZX= 3.5369 ZZZY= -0.4458 XXYY= -175.9119 XXZZ= -169.3788 YYZZ= -108.0471 XXYZ= -7.8522 YYXZ= -0.8477 ZZXY= -1.7936 N-N= 4.191382917667D+02 E-N=-1.653498326299D+03 KE= 3.489184965997D+02 B after Tr= 0.001545 0.004748 0.000255 Rot= 0.999998 0.001628 -0.000383 0.000481 Ang= 0.20 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,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,6,B7,1,A6,2,D5,0 C,5,B8,6,A7,1,D6,0 H,9,B9,5,A8,6,D7,0 H,9,B10,5,A9,6,D8,0 H,9,B11,5,A10,6,D9,0 O,5,B12,6,A11,1,D10,0 H,13,B13,5,A12,6,D11,0 H,4,B14,3,A13,2,D12,0 H,4,B15,3,A14,2,D13,0 H,3,B16,2,A15,1,D14,0 H,3,B17,2,A16,1,D15,0 H,2,B18,1,A17,6,D16,0 H,2,B19,1,A18,6,D17,0 H,1,B20,2,A19,3,D18,0 H,1,B21,2,A20,3,D19,0 Variables: B1=1.53283184 B2=1.53297459 B3=1.53355632 B4=1.53493886 B5=1.53472951 B6=1.09631617 B7=1.09475624 B8=1.53210665 B9=1.09163951 B10=1.09120218 B11=1.09466301 B12=1.44199293 B13=0.96457082 B14=1.09466822 B15=1.09341767 B16=1.09568019 B17=1.09364876 B18=1.09665342 B19=1.09393415 B20=1.09551827 B21=1.09382831 A1=111.38023141 A2=111.62614809 A3=113.27944472 A4=111.22870509 A5=110.35101091 A6=109.31312357 A7=111.99510875 A8=109.93873835 A9=112.39901801 A10=110.45875144 A11=109.38479824 A12=108.55045676 A13=109.47234347 A14=110.92832091 A15=109.41591613 A16=110.18405032 A17=109.09575127 A18=110.25078137 A19=109.50152448 A20=110.26744669 D1=54.25852957 D2=-54.47969125 D3=-54.06624254 D4=177.67788411 D5=-65.1611912 D6=72.2008801 D7=177.87137808 D8=-61.36409688 D9=58.54261785 D10=-167.24683055 D11=-64.13418338 D12=65.07951361 D13=-177.51443773 D14=-67.81846815 D15=175.92598508 D16=66.45171432 D17=-176.8520297 D18=67.80074922 D19=-175.75528175 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C7H14O1\BESSELMAN\21-De c-2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C7H14O 1- methyl-1-cyclohexanol conformer 2\\0,1\C,-0.0164745603,-0.0110908262,0 .0061714732\C,-0.0017443108,-0.0194572557,1.5389097016\C,1.4307099469, 0.0081729524,2.0841825266\C,2.2300752585,1.1859419445,1.5135072331\C,2 .2376478201,1.2272298213,-0.0208575478\C,0.7926579747,1.168041858,-0.5 50914977\H,0.8069807055,1.1367560487,-1.6466910473\H,0.3061626259,2.10 69662082,-0.2676579217\C,3.114266121,0.1226373648,-0.6198288643\H,4.13 74125093,0.2185597395,-0.251525757\H,2.7521411624,-0.8762669329,-0.371 2772311\H,3.1352788068,0.2005763797,-1.7115115517\O,2.8164549488,2.506 0933307,-0.350757578\H,2.8731108423,2.5787771801,-1.3109159124\H,1.791 2339606,2.1269438632,1.8602523982\H,3.2617533247,1.1696148224,1.875358 0152\H,1.930269082,-0.9368791175,1.8436989811\H,1.4177515527,0.0746566 585,3.1757317032\H,-0.5435375256,0.8598028651,1.9077056817\H,-0.535202 4322,-0.8960798696,1.917917814\H,0.3905750919,-0.9565986907,-0.3686428 112\H,-1.0447519357,0.0449139828,-0.3625688983\\Version=ES64L-G16RevC. 01\State=1-A\HF=-350.5218287\RMSD=3.883e-09\RMSF=2.236e-05\Dipole=-0.2 665473,-0.5140347,-0.3064972\Quadrupole=-0.6449364,-2.2961098,2.941046 2,-1.5888897,-0.8701665,-1.0290823\PG=C01 [X(C7H14O1)]\\@ The archive entry for this job was punched. WHAT WE HAVE LEARNED IS LIKE A HANDFUL OF EARTH; WHAT WE HAVE YET TO LEARN IS LIKE THE WHOLE WORLD. -- AVVAYIAR Job cpu time: 0 days 0 hours 49 minutes 12.8 seconds. Elapsed time: 0 days 0 hours 49 minutes 20.7 seconds. File lengths (MBytes): RWF= 60 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Sat Dec 21 16:38:32 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-1704971/198901/Gau-1541819.chk" ------------------------------------------ C7H14O 1-methyl-1-cyclohexanol conformer 2 ------------------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0164745603,-0.0110908262,0.0061714732 C,0,-0.0017443108,-0.0194572557,1.5389097016 C,0,1.4307099469,0.0081729524,2.0841825266 C,0,2.2300752585,1.1859419445,1.5135072331 C,0,2.2376478201,1.2272298213,-0.0208575478 C,0,0.7926579747,1.168041858,-0.550914977 H,0,0.8069807055,1.1367560487,-1.6466910473 H,0,0.3061626259,2.1069662082,-0.2676579217 C,0,3.114266121,0.1226373648,-0.6198288643 H,0,4.1374125093,0.2185597395,-0.251525757 H,0,2.7521411624,-0.8762669329,-0.3712772311 H,0,3.1352788068,0.2005763797,-1.7115115517 O,0,2.8164549488,2.5060933307,-0.350757578 H,0,2.8731108423,2.5787771801,-1.3109159124 H,0,1.7912339606,2.1269438632,1.8602523982 H,0,3.2617533247,1.1696148224,1.8753580152 H,0,1.930269082,-0.9368791175,1.8436989811 H,0,1.4177515527,0.0746566585,3.1757317032 H,0,-0.5435375256,0.8598028651,1.9077056817 H,0,-0.5352024322,-0.8960798696,1.917917814 H,0,0.3905750919,-0.9565986907,-0.3686428112 H,0,-1.0447519357,0.0449139828,-0.3625688983 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5328 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5347 calculate D2E/DX2 analytically ! ! R3 R(1,21) 1.0955 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.0938 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.533 calculate D2E/DX2 analytically ! ! R6 R(2,19) 1.0967 calculate D2E/DX2 analytically ! ! R7 R(2,20) 1.0939 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5336 calculate D2E/DX2 analytically ! ! R9 R(3,17) 1.0957 calculate D2E/DX2 analytically ! ! R10 R(3,18) 1.0936 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5349 calculate D2E/DX2 analytically ! ! R12 R(4,15) 1.0947 calculate D2E/DX2 analytically ! ! R13 R(4,16) 1.0934 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5403 calculate D2E/DX2 analytically ! ! R15 R(5,9) 1.5321 calculate D2E/DX2 analytically ! ! R16 R(5,13) 1.442 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.0963 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.0948 calculate D2E/DX2 analytically ! ! R19 R(9,10) 1.0916 calculate D2E/DX2 analytically ! ! R20 R(9,11) 1.0912 calculate D2E/DX2 analytically ! ! R21 R(9,12) 1.0947 calculate D2E/DX2 analytically ! ! R22 R(13,14) 0.9646 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.2287 calculate D2E/DX2 analytically ! ! A2 A(2,1,21) 109.5015 calculate D2E/DX2 analytically ! ! A3 A(2,1,22) 110.2674 calculate D2E/DX2 analytically ! ! A4 A(6,1,21) 110.0606 calculate D2E/DX2 analytically ! ! A5 A(6,1,22) 109.5066 calculate D2E/DX2 analytically ! ! A6 A(21,1,22) 106.1495 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.3802 calculate D2E/DX2 analytically ! ! A8 A(1,2,19) 109.0958 calculate D2E/DX2 analytically ! ! A9 A(1,2,20) 110.2508 calculate D2E/DX2 analytically ! ! A10 A(3,2,19) 109.1218 calculate D2E/DX2 analytically ! ! A11 A(3,2,20) 110.2968 calculate D2E/DX2 analytically ! ! A12 A(19,2,20) 106.5625 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 111.6261 calculate D2E/DX2 analytically ! ! A14 A(2,3,17) 109.4159 calculate D2E/DX2 analytically ! ! A15 A(2,3,18) 110.1841 calculate D2E/DX2 analytically ! ! A16 A(4,3,17) 110.0651 calculate D2E/DX2 analytically ! ! A17 A(4,3,18) 109.3234 calculate D2E/DX2 analytically ! ! A18 A(17,3,18) 106.0751 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 113.2794 calculate D2E/DX2 analytically ! ! A20 A(3,4,15) 109.4723 calculate D2E/DX2 analytically ! ! A21 A(3,4,16) 110.9283 calculate D2E/DX2 analytically ! ! A22 A(5,4,15) 107.1872 calculate D2E/DX2 analytically ! ! A23 A(5,4,16) 109.06 calculate D2E/DX2 analytically ! ! A24 A(15,4,16) 106.6344 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 109.7758 calculate D2E/DX2 analytically ! ! A26 A(4,5,9) 111.9767 calculate D2E/DX2 analytically ! ! A27 A(4,5,13) 104.7458 calculate D2E/DX2 analytically ! ! A28 A(6,5,9) 111.9951 calculate D2E/DX2 analytically ! ! A29 A(6,5,13) 109.3848 calculate D2E/DX2 analytically ! ! A30 A(9,5,13) 108.6809 calculate D2E/DX2 analytically ! ! A31 A(1,6,5) 113.5286 calculate D2E/DX2 analytically ! ! A32 A(1,6,7) 110.351 calculate D2E/DX2 analytically ! ! A33 A(1,6,8) 109.3131 calculate D2E/DX2 analytically ! ! A34 A(5,6,7) 109.4389 calculate D2E/DX2 analytically ! ! A35 A(5,6,8) 107.1514 calculate D2E/DX2 analytically ! ! A36 A(7,6,8) 106.7917 calculate D2E/DX2 analytically ! ! A37 A(5,9,10) 109.9387 calculate D2E/DX2 analytically ! ! A38 A(5,9,11) 112.399 calculate D2E/DX2 analytically ! ! A39 A(5,9,12) 110.4588 calculate D2E/DX2 analytically ! ! A40 A(10,9,11) 108.3382 calculate D2E/DX2 analytically ! ! A41 A(10,9,12) 108.193 calculate D2E/DX2 analytically ! ! A42 A(11,9,12) 107.3798 calculate D2E/DX2 analytically ! ! A43 A(5,13,14) 108.5505 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -54.0662 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,19) 66.4517 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,20) -176.852 calculate D2E/DX2 analytically ! ! D4 D(21,1,2,3) 67.8007 calculate D2E/DX2 analytically ! ! D5 D(21,1,2,19) -171.6813 calculate D2E/DX2 analytically ! ! D6 D(21,1,2,20) -54.985 calculate D2E/DX2 analytically ! ! D7 D(22,1,2,3) -175.7553 calculate D2E/DX2 analytically ! ! D8 D(22,1,2,19) -55.2373 calculate D2E/DX2 analytically ! ! D9 D(22,1,2,20) 61.4589 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 54.4036 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) 177.6779 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,8) -65.1612 calculate D2E/DX2 analytically ! ! D13 D(21,1,6,5) -67.1379 calculate D2E/DX2 analytically ! ! D14 D(21,1,6,7) 56.1364 calculate D2E/DX2 analytically ! ! D15 D(21,1,6,8) 173.2973 calculate D2E/DX2 analytically ! ! D16 D(22,1,6,5) 176.5346 calculate D2E/DX2 analytically ! ! D17 D(22,1,6,7) -60.1911 calculate D2E/DX2 analytically ! ! D18 D(22,1,6,8) 56.9698 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 54.2585 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,17) -67.8185 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,18) 175.926 calculate D2E/DX2 analytically ! ! D22 D(19,2,3,4) -66.2441 calculate D2E/DX2 analytically ! ! D23 D(19,2,3,17) 171.6789 calculate D2E/DX2 analytically ! ! D24 D(19,2,3,18) 55.4234 calculate D2E/DX2 analytically ! ! D25 D(20,2,3,4) 177.0179 calculate D2E/DX2 analytically ! ! D26 D(20,2,3,17) 54.9409 calculate D2E/DX2 analytically ! ! D27 D(20,2,3,18) -61.3146 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) -54.4797 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,15) 65.0795 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,16) -177.5144 calculate D2E/DX2 analytically ! ! D31 D(17,3,4,5) 67.2229 calculate D2E/DX2 analytically ! ! D32 D(17,3,4,15) -173.2179 calculate D2E/DX2 analytically ! ! D33 D(17,3,4,16) -55.8118 calculate D2E/DX2 analytically ! ! D34 D(18,3,4,5) -176.6434 calculate D2E/DX2 analytically ! ! D35 D(18,3,4,15) -57.0842 calculate D2E/DX2 analytically ! ! D36 D(18,3,4,16) 60.3219 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) 52.6711 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,9) -72.3783 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,13) 170.0167 calculate D2E/DX2 analytically ! ! D40 D(15,4,5,6) -68.1885 calculate D2E/DX2 analytically ! ! D41 D(15,4,5,9) 166.7621 calculate D2E/DX2 analytically ! ! D42 D(15,4,5,13) 49.1571 calculate D2E/DX2 analytically ! ! D43 D(16,4,5,6) 176.7311 calculate D2E/DX2 analytically ! ! D44 D(16,4,5,9) 51.6817 calculate D2E/DX2 analytically ! ! D45 D(16,4,5,13) -65.9233 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,1) -52.8379 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,7) -176.6105 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,8) 67.9516 calculate D2E/DX2 analytically ! ! D49 D(9,5,6,1) 72.2009 calculate D2E/DX2 analytically ! ! D50 D(9,5,6,7) -51.5717 calculate D2E/DX2 analytically ! ! D51 D(9,5,6,8) -167.0096 calculate D2E/DX2 analytically ! ! D52 D(13,5,6,1) -167.2468 calculate D2E/DX2 analytically ! ! D53 D(13,5,6,7) 68.9806 calculate D2E/DX2 analytically ! ! D54 D(13,5,6,8) -46.4573 calculate D2E/DX2 analytically ! ! D55 D(4,5,9,10) -58.3147 calculate D2E/DX2 analytically ! ! D56 D(4,5,9,11) 62.4499 calculate D2E/DX2 analytically ! ! D57 D(4,5,9,12) -177.6434 calculate D2E/DX2 analytically ! ! D58 D(6,5,9,10) 177.8714 calculate D2E/DX2 analytically ! ! D59 D(6,5,9,11) -61.3641 calculate D2E/DX2 analytically ! ! D60 D(6,5,9,12) 58.5426 calculate D2E/DX2 analytically ! ! D61 D(13,5,9,10) 56.9111 calculate D2E/DX2 analytically ! ! D62 D(13,5,9,11) 177.6756 calculate D2E/DX2 analytically ! ! D63 D(13,5,9,12) -62.4177 calculate D2E/DX2 analytically ! ! D64 D(4,5,13,14) 178.2528 calculate D2E/DX2 analytically ! ! D65 D(6,5,13,14) -64.1342 calculate D2E/DX2 analytically ! ! D66 D(9,5,13,14) 58.419 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 -0.016475 -0.011091 0.006171 2 6 0 -0.001744 -0.019457 1.538910 3 6 0 1.430710 0.008173 2.084183 4 6 0 2.230075 1.185942 1.513507 5 6 0 2.237648 1.227230 -0.020858 6 6 0 0.792658 1.168042 -0.550915 7 1 0 0.806981 1.136756 -1.646691 8 1 0 0.306163 2.106966 -0.267658 9 6 0 3.114266 0.122637 -0.619829 10 1 0 4.137413 0.218560 -0.251526 11 1 0 2.752141 -0.876267 -0.371277 12 1 0 3.135279 0.200576 -1.711512 13 8 0 2.816455 2.506093 -0.350758 14 1 0 2.873111 2.578777 -1.310916 15 1 0 1.791234 2.126944 1.860252 16 1 0 3.261753 1.169615 1.875358 17 1 0 1.930269 -0.936879 1.843699 18 1 0 1.417752 0.074657 3.175732 19 1 0 -0.543538 0.859803 1.907706 20 1 0 -0.535202 -0.896080 1.917918 21 1 0 0.390575 -0.956599 -0.368643 22 1 0 -1.044752 0.044914 -0.362569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532832 0.000000 3 C 2.532359 1.532975 0.000000 4 C 2.958367 2.536661 1.533556 0.000000 5 C 2.572010 3.000330 2.562897 1.534939 0.000000 6 C 1.534730 2.531521 2.948923 2.515617 1.540279 7 H 2.174301 3.484095 3.947424 3.466190 2.167563 8 H 2.159917 2.807164 3.346744 2.778898 2.136699 9 C 3.195512 3.793397 3.187341 2.542348 1.532107 10 H 4.168204 4.516075 3.581345 2.772924 2.163268 11 H 2.925103 3.459309 2.925354 2.842124 2.193672 12 H 3.595662 4.522673 4.165317 3.491573 2.172112 13 O 3.806456 4.229834 3.753509 2.358416 1.441993 14 H 4.097785 4.810106 4.496134 3.214164 1.973511 15 H 3.358068 2.815150 2.160859 1.094668 2.132451 16 H 3.954074 3.489628 2.178365 1.093418 2.155863 17 H 2.832561 2.160378 1.095680 2.169166 2.873051 18 H 3.480010 2.168643 1.093649 2.158197 3.495545 19 H 2.156869 1.096653 2.157330 2.820405 3.404314 20 H 2.169576 1.093934 2.170283 3.484985 3.994495 21 H 1.095518 2.161228 2.833552 3.393631 2.881274 22 H 1.093828 2.169707 3.480784 3.942854 3.505536 6 7 8 9 10 6 C 0.000000 7 H 1.096316 0.000000 8 H 1.094756 1.758937 0.000000 9 C 2.547054 2.721479 3.456448 0.000000 10 H 3.489776 3.725768 4.271395 1.091640 0.000000 11 H 2.837436 3.076132 3.859175 1.091202 1.769735 12 H 2.787624 2.510300 3.704448 1.094663 1.770919 13 O 2.434379 2.755452 2.543182 2.417013 2.643404 14 H 2.626035 2.541862 2.810732 2.562885 2.879478 15 H 2.780355 3.774636 2.594964 3.452313 3.688643 16 H 3.461681 4.293229 3.769172 2.709958 2.488959 17 H 3.385119 4.212429 4.044817 2.931449 3.255225 18 H 3.933717 4.975626 4.150041 4.157733 4.377597 19 H 2.815181 3.812393 2.647567 4.506814 5.194686 20 H 3.481228 4.317443 3.808270 4.560325 5.270886 21 H 2.170021 2.487757 3.066391 2.940466 3.928550 22 H 2.161704 2.503997 2.466990 4.167692 5.186262 11 12 13 14 15 11 H 0.000000 12 H 1.761424 0.000000 13 O 3.383034 2.696054 0.000000 14 H 3.582581 2.425912 0.964571 0.000000 15 H 3.862945 4.274909 2.466454 3.380964 0.000000 16 H 3.081024 3.717615 2.634399 3.505585 1.754746 17 H 2.363317 3.922420 4.177921 4.816678 3.067021 18 H 3.907189 5.181786 4.506038 5.340290 2.466142 19 H 4.366829 5.202596 4.370409 4.998788 2.656888 20 H 4.005925 5.277106 5.287275 5.840942 3.815010 21 H 2.362933 3.267376 4.227937 4.421509 4.054387 22 H 3.907051 4.395058 4.578915 4.761247 4.161562 16 17 18 19 20 16 H 0.000000 17 H 2.492222 0.000000 18 H 2.508037 1.749340 0.000000 19 H 3.818019 3.058085 2.463940 0.000000 20 H 4.322705 2.466926 2.517629 1.755932 0.000000 21 H 4.219003 2.695460 3.831601 3.058373 2.467607 22 H 4.981893 3.831747 4.310960 2.463617 2.519073 21 22 21 H 0.000000 22 H 1.750208 0.000000 Stoichiometry C7H14O Framework group C1[X(C7H14O)] Deg. of freedom 60 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 1.307033 1.274425 0.187932 2 6 0 2.088901 0.011144 -0.189399 3 6 0 1.317084 -1.257914 0.189814 4 6 0 -0.094335 -1.261454 -0.409917 5 6 0 -0.908254 -0.009977 -0.053014 6 6 0 -0.105106 1.254138 -0.412774 7 1 0 -0.665107 2.143383 -0.100442 8 1 0 -0.034701 1.292049 -1.504606 9 6 0 -1.348703 -0.011693 1.414416 10 1 0 -1.945642 -0.901571 1.622877 11 1 0 -0.502064 0.002767 2.102686 12 1 0 -1.961302 0.869259 1.631059 13 8 0 -2.081807 -0.085049 -0.887568 14 1 0 -2.650198 0.667810 -0.686243 15 1 0 -0.026799 -1.302902 -1.501713 16 1 0 -0.649560 -2.149816 -0.096708 17 1 0 1.262004 -1.338283 1.281154 18 1 0 1.857857 -2.144836 -0.152241 19 1 0 2.270693 0.011367 -1.270879 20 1 0 3.071235 0.015920 0.291942 21 1 0 1.250186 1.357150 1.278842 22 1 0 1.838136 2.166076 -0.157536 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0446813 1.6993689 1.4865204 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 316 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 448 primitive gaussians, 316 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 419.1382917667 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 300 RedAO= T EigKep= 1.27D-05 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198901/Gau-1541819.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) = -350.521828664 A.U. after 1 cycles NFock= 1 Conv=0.22D-08 -V/T= 2.0046 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 300 NBasis= 300 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 300 NOA= 32 NOB= 32 NVA= 268 NVB= 268 **** Warning!!: The largest alpha MO coefficient is 0.81144057D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.24D-14 1.45D-09 XBig12= 5.66D+01 1.47D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.24D-14 1.45D-09 XBig12= 5.03D+00 3.39D-01. 66 vectors produced by pass 2 Test12= 1.24D-14 1.45D-09 XBig12= 7.30D-02 3.75D-02. 66 vectors produced by pass 3 Test12= 1.24D-14 1.45D-09 XBig12= 2.39D-04 2.34D-03. 66 vectors produced by pass 4 Test12= 1.24D-14 1.45D-09 XBig12= 2.62D-07 4.91D-05. 36 vectors produced by pass 5 Test12= 1.24D-14 1.45D-09 XBig12= 2.51D-10 1.34D-06. 7 vectors produced by pass 6 Test12= 1.24D-14 1.45D-09 XBig12= 1.92D-13 3.88D-08. 1 vectors produced by pass 7 Test12= 1.24D-14 1.45D-09 XBig12= 1.73D-16 2.53D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 374 with 69 vectors. Isotropic polarizability for W= 0.000000 86.41 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.11738 -10.22508 -10.16673 -10.16489 -10.16432 Alpha occ. eigenvalues -- -10.16370 -10.16025 -10.15957 -1.01945 -0.83185 Alpha occ. eigenvalues -- -0.75533 -0.74603 -0.68900 -0.62030 -0.59945 Alpha occ. eigenvalues -- -0.53946 -0.50328 -0.47218 -0.45571 -0.45024 Alpha occ. eigenvalues -- -0.42203 -0.41695 -0.39791 -0.38190 -0.37710 Alpha occ. eigenvalues -- -0.35630 -0.34381 -0.34010 -0.32440 -0.32161 Alpha occ. eigenvalues -- -0.30184 -0.27187 Alpha virt. eigenvalues -- -0.00177 0.01113 0.01850 0.02262 0.03563 Alpha virt. eigenvalues -- 0.04211 0.05023 0.05433 0.05708 0.07627 Alpha virt. eigenvalues -- 0.08090 0.08467 0.08737 0.09147 0.09397 Alpha virt. eigenvalues -- 0.10268 0.11213 0.12643 0.13082 0.13250 Alpha virt. eigenvalues -- 0.13939 0.15178 0.15534 0.16142 0.16949 Alpha virt. eigenvalues -- 0.17192 0.17801 0.18029 0.19430 0.20143 Alpha virt. eigenvalues -- 0.20298 0.20910 0.20944 0.21778 0.22554 Alpha virt. eigenvalues -- 0.23274 0.24063 0.25146 0.25689 0.26188 Alpha virt. eigenvalues -- 0.26678 0.27514 0.28088 0.28682 0.29491 Alpha virt. eigenvalues -- 0.30349 0.31154 0.32384 0.32560 0.33704 Alpha virt. eigenvalues -- 0.35055 0.36112 0.36765 0.39151 0.40699 Alpha virt. eigenvalues -- 0.41681 0.43247 0.43736 0.44964 0.47084 Alpha virt. eigenvalues -- 0.47899 0.49736 0.51161 0.52578 0.53881 Alpha virt. eigenvalues -- 0.54694 0.55865 0.57916 0.57942 0.58604 Alpha virt. eigenvalues -- 0.59698 0.60580 0.61784 0.62706 0.63422 Alpha virt. eigenvalues -- 0.63748 0.64057 0.66021 0.66877 0.67816 Alpha virt. eigenvalues -- 0.68413 0.70224 0.71328 0.73204 0.73740 Alpha virt. eigenvalues -- 0.73773 0.74813 0.75508 0.77316 0.80444 Alpha virt. eigenvalues -- 0.82797 0.83274 0.85396 0.86538 0.89416 Alpha virt. eigenvalues -- 0.90711 0.91140 0.94285 0.95219 0.97519 Alpha virt. eigenvalues -- 1.01076 1.02256 1.04306 1.07077 1.08777 Alpha virt. eigenvalues -- 1.11044 1.12976 1.13357 1.14876 1.18024 Alpha virt. eigenvalues -- 1.18490 1.21526 1.23164 1.24133 1.26198 Alpha virt. eigenvalues -- 1.27031 1.28224 1.28905 1.31755 1.33044 Alpha virt. eigenvalues -- 1.34131 1.34522 1.35452 1.37181 1.38099 Alpha virt. eigenvalues -- 1.38805 1.40183 1.41517 1.42169 1.45003 Alpha virt. eigenvalues -- 1.48315 1.50444 1.53132 1.56710 1.57810 Alpha virt. eigenvalues -- 1.59649 1.68359 1.72514 1.75206 1.77861 Alpha virt. eigenvalues -- 1.79687 1.80623 1.80861 1.83322 1.84382 Alpha virt. eigenvalues -- 1.87551 1.89986 1.92915 1.93772 1.96172 Alpha virt. eigenvalues -- 2.00948 2.05090 2.08164 2.09052 2.12170 Alpha virt. eigenvalues -- 2.14144 2.17124 2.18335 2.20575 2.21325 Alpha virt. eigenvalues -- 2.21900 2.27750 2.28826 2.29820 2.32714 Alpha virt. eigenvalues -- 2.33111 2.34513 2.35382 2.36340 2.38163 Alpha virt. eigenvalues -- 2.38419 2.39114 2.40698 2.41709 2.48912 Alpha virt. eigenvalues -- 2.50798 2.51379 2.54673 2.59592 2.61325 Alpha virt. eigenvalues -- 2.65000 2.67936 2.70485 2.75516 2.76749 Alpha virt. eigenvalues -- 2.78236 2.78471 2.81227 2.83187 2.85843 Alpha virt. eigenvalues -- 2.86558 2.87529 2.90313 2.94338 2.95257 Alpha virt. eigenvalues -- 2.97091 2.99641 3.04477 3.06110 3.18655 Alpha virt. eigenvalues -- 3.23499 3.27647 3.28417 3.30410 3.33661 Alpha virt. eigenvalues -- 3.34247 3.35057 3.37136 3.38106 3.40859 Alpha virt. eigenvalues -- 3.47853 3.49278 3.51173 3.52512 3.53672 Alpha virt. eigenvalues -- 3.54864 3.58736 3.60603 3.61964 3.62993 Alpha virt. eigenvalues -- 3.63873 3.64903 3.66914 3.68114 3.71029 Alpha virt. eigenvalues -- 3.71200 3.71621 3.72794 3.76519 3.81314 Alpha virt. eigenvalues -- 3.81728 3.83571 3.89715 3.95569 3.98566 Alpha virt. eigenvalues -- 3.99417 4.02127 4.09391 4.16523 4.24440 Alpha virt. eigenvalues -- 4.24941 4.26739 4.27172 4.29135 4.31611 Alpha virt. eigenvalues -- 4.32854 4.39450 4.44972 4.50993 4.54209 Alpha virt. eigenvalues -- 4.55867 4.58230 5.19775 5.46678 5.84646 Alpha virt. eigenvalues -- 6.92588 7.04783 7.09420 7.20067 7.37131 Alpha virt. eigenvalues -- 23.81415 23.93012 23.98656 23.98974 24.03122 Alpha virt. eigenvalues -- 24.04902 24.12133 50.04745 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.405696 0.034336 0.071996 -0.044654 -0.031794 0.195376 2 C 0.034336 5.359840 0.147678 0.031383 -0.120192 0.038117 3 C 0.071996 0.147678 5.090050 0.286349 -0.035182 -0.041820 4 C -0.044654 0.031383 0.286349 5.733196 -0.222215 -0.037209 5 C -0.031794 -0.120192 -0.035182 -0.222215 5.652537 -0.015256 6 C 0.195376 0.038117 -0.041820 -0.037209 -0.015256 5.363174 7 H -0.044961 0.022086 -0.008944 0.013209 -0.010824 0.403840 8 H -0.046344 -0.006478 0.004922 -0.028256 0.009348 0.423125 9 C -0.100943 0.020799 -0.017405 -0.115950 0.147959 0.129252 10 H 0.004479 -0.003336 -0.002536 -0.016081 -0.037963 0.013847 11 H -0.007612 0.008981 -0.002464 0.005289 -0.057617 -0.010380 12 H -0.008500 -0.000326 0.000799 0.016256 0.013568 -0.030802 13 O 0.031266 -0.004539 0.007998 -0.230104 0.251484 -0.010352 14 H 0.000289 0.001133 -0.003908 0.060039 0.048858 -0.046272 15 H -0.000770 -0.002970 -0.040670 0.396792 0.049679 -0.029350 16 H -0.005241 0.016212 -0.042013 0.396444 -0.034240 0.017429 17 H -0.007827 -0.058220 0.460283 -0.084959 0.068493 -0.014238 18 H 0.014479 -0.034491 0.411128 -0.017183 -0.027842 0.004234 19 H -0.057712 0.454456 -0.062139 -0.009259 0.026860 -0.007846 20 H -0.037848 0.407394 -0.028842 0.011459 -0.010944 0.011708 21 H 0.459085 -0.059961 -0.001867 -0.012050 0.054841 -0.078103 22 H 0.388453 -0.028007 0.010926 0.001639 -0.019748 -0.012308 7 8 9 10 11 12 1 C -0.044961 -0.046344 -0.100943 0.004479 -0.007612 -0.008500 2 C 0.022086 -0.006478 0.020799 -0.003336 0.008981 -0.000326 3 C -0.008944 0.004922 -0.017405 -0.002536 -0.002464 0.000799 4 C 0.013209 -0.028256 -0.115950 -0.016081 0.005289 0.016256 5 C -0.010824 0.009348 0.147959 -0.037963 -0.057617 0.013568 6 C 0.403840 0.423125 0.129252 0.013847 -0.010380 -0.030802 7 H 0.611061 -0.039262 -0.023288 -0.000029 0.000168 0.002427 8 H -0.039262 0.564680 0.006132 -0.000354 -0.000146 -0.000062 9 C -0.023288 0.006132 5.234432 0.423803 0.427454 0.387713 10 H -0.000029 -0.000354 0.423803 0.541701 -0.030934 -0.028324 11 H 0.000168 -0.000146 0.427454 -0.030934 0.573701 -0.033224 12 H 0.002427 -0.000062 0.387713 -0.028324 -0.033224 0.572196 13 O -0.009483 -0.010467 0.027939 -0.005484 0.011351 -0.013720 14 H 0.005441 -0.000134 -0.043203 -0.000438 -0.000064 0.004272 15 H -0.000199 -0.002182 -0.002839 -0.000092 -0.000241 -0.000433 16 H -0.000301 -0.000130 0.001319 0.002260 0.000305 0.000034 17 H -0.000080 -0.000482 -0.016369 0.000040 -0.001689 -0.000185 18 H 0.000148 -0.000080 0.004964 -0.000043 0.000191 0.000033 19 H -0.000216 0.000055 -0.003971 0.000008 -0.000114 0.000010 20 H -0.000358 0.000062 0.002706 0.000007 -0.000088 0.000006 21 H -0.007442 0.006701 -0.014975 -0.000191 -0.001402 0.000262 22 H -0.003926 -0.006687 0.010352 0.000025 0.000280 -0.000047 13 14 15 16 17 18 1 C 0.031266 0.000289 -0.000770 -0.005241 -0.007827 0.014479 2 C -0.004539 0.001133 -0.002970 0.016212 -0.058220 -0.034491 3 C 0.007998 -0.003908 -0.040670 -0.042013 0.460283 0.411128 4 C -0.230104 0.060039 0.396792 0.396444 -0.084959 -0.017183 5 C 0.251484 0.048858 0.049679 -0.034240 0.068493 -0.027842 6 C -0.010352 -0.046272 -0.029350 0.017429 -0.014238 0.004234 7 H -0.009483 0.005441 -0.000199 -0.000301 -0.000080 0.000148 8 H -0.010467 -0.000134 -0.002182 -0.000130 -0.000482 -0.000080 9 C 0.027939 -0.043203 -0.002839 0.001319 -0.016369 0.004964 10 H -0.005484 -0.000438 -0.000092 0.002260 0.000040 -0.000043 11 H 0.011351 -0.000064 -0.000241 0.000305 -0.001689 0.000191 12 H -0.013720 0.004272 -0.000433 0.000034 -0.000185 0.000033 13 O 8.174635 0.239584 -0.009318 0.003226 -0.001150 -0.000075 14 H 0.239584 0.494559 -0.001009 -0.000593 -0.000013 0.000034 15 H -0.009318 -0.001009 0.558065 -0.035366 0.006438 -0.007407 16 H 0.003226 -0.000593 -0.035366 0.588025 -0.007215 -0.004059 17 H -0.001150 -0.000013 0.006438 -0.007215 0.594934 -0.038123 18 H -0.000075 0.000034 -0.007407 -0.004059 -0.038123 0.602536 19 H -0.000850 0.000015 -0.000152 -0.000156 0.007450 -0.007348 20 H 0.000215 -0.000009 0.000000 -0.000306 -0.007290 -0.004481 21 H -0.001133 0.000070 -0.000484 -0.000071 -0.001888 -0.000051 22 H -0.000401 -0.000021 -0.000045 0.000145 -0.000013 -0.000323 19 20 21 22 1 C -0.057712 -0.037848 0.459085 0.388453 2 C 0.454456 0.407394 -0.059961 -0.028007 3 C -0.062139 -0.028842 -0.001867 0.010926 4 C -0.009259 0.011459 -0.012050 0.001639 5 C 0.026860 -0.010944 0.054841 -0.019748 6 C -0.007846 0.011708 -0.078103 -0.012308 7 H -0.000216 -0.000358 -0.007442 -0.003926 8 H 0.000055 0.000062 0.006701 -0.006687 9 C -0.003971 0.002706 -0.014975 0.010352 10 H 0.000008 0.000007 -0.000191 0.000025 11 H -0.000114 -0.000088 -0.001402 0.000280 12 H 0.000010 0.000006 0.000262 -0.000047 13 O -0.000850 0.000215 -0.001133 -0.000401 14 H 0.000015 -0.000009 0.000070 -0.000021 15 H -0.000152 0.000000 -0.000484 -0.000045 16 H -0.000156 -0.000306 -0.000071 0.000145 17 H 0.007450 -0.007290 -0.001888 -0.000013 18 H -0.007348 -0.004481 -0.000051 -0.000323 19 H 0.598151 -0.039808 0.007470 -0.007471 20 H -0.039808 0.606400 -0.007211 -0.004127 21 H 0.007470 -0.007211 0.594116 -0.038009 22 H -0.007471 -0.004127 -0.038009 0.606426 Mulliken charges: 1 1 C -0.211246 2 C -0.223894 3 C -0.204339 4 C -0.134135 5 C 0.300189 6 C -0.266164 7 H 0.090933 8 H 0.126039 9 C -0.485879 10 H 0.139633 11 H 0.118255 12 H 0.118048 13 O -0.450623 14 H 0.241370 15 H 0.122551 16 H 0.104292 17 H 0.102104 18 H 0.103760 19 H 0.102567 20 H 0.101356 21 H 0.102295 22 H 0.102888 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006063 2 C -0.019972 3 C 0.001525 4 C 0.092709 5 C 0.300189 6 C -0.049192 9 C -0.109943 13 O -0.209253 APT charges: 1 1 C 0.099699 2 C 0.100865 3 C 0.105172 4 C 0.056647 5 C 0.473690 6 C 0.035866 7 H -0.054091 8 H -0.031139 9 C -0.006481 10 H -0.010197 11 H -0.002745 12 H -0.027910 13 O -0.629040 14 H 0.223129 15 H -0.027021 16 H -0.035909 17 H -0.041712 18 H -0.046786 19 H -0.043088 20 H -0.048755 21 H -0.040751 22 H -0.049440 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.009508 2 C 0.009022 3 C 0.016673 4 C -0.006284 5 C 0.473690 6 C -0.049364 9 C -0.047333 13 O -0.405912 Electronic spatial extent (au): = 990.1224 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6872 Y= 1.0399 Z= 1.1042 Tot= 1.6652 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.5671 YY= -51.4052 ZZ= -53.8964 XY= -3.4777 XZ= -2.5163 YZ= -0.9176 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0558 YY= 1.2177 ZZ= -1.2735 XY= -3.4777 XZ= -2.5163 YZ= -0.9176 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.7839 YYY= -0.3689 ZZZ= -2.0706 XYY= -5.1416 XXY= 10.1154 XXZ= 2.8847 XZZ= 2.2978 YZZ= 0.3770 YYZ= -1.7914 XYZ= 2.8108 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -692.0354 YYYY= -383.7409 ZZZZ= -260.1920 XXXY= -29.6657 XXXZ= 5.8884 YYYX= -1.8528 YYYZ= -0.4717 ZZZX= 3.5369 ZZZY= -0.4458 XXYY= -175.9119 XXZZ= -169.3788 YYZZ= -108.0471 XXYZ= -7.8522 YYXZ= -0.8477 ZZXY= -1.7936 N-N= 4.191382917667D+02 E-N=-1.653498319061D+03 KE= 3.489184946549D+02 Exact polarizability: 93.369 -0.880 85.763 -0.701 -0.152 80.098 Approx polarizability: 121.465 -1.463 118.994 1.008 0.433 119.282 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 --- -6.5894 -0.0008 -0.0006 -0.0003 2.3250 19.7718 Low frequencies --- 149.9762 205.8736 234.0405 Diagonal vibrational polarizability: 16.5789612 11.8869785 22.3544429 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 -- 149.9758 205.8726 234.0398 Red. masses -- 2.6808 1.5402 1.3280 Frc consts -- 0.0355 0.0385 0.0429 IR Inten -- 0.9201 1.0081 2.8107 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 0.00 0.05 0.02 -0.10 -0.01 -0.03 0.07 2 6 -0.00 0.00 0.20 0.00 -0.05 -0.00 0.00 -0.00 0.00 3 6 -0.06 -0.03 0.00 -0.05 0.02 0.10 0.02 -0.03 -0.07 4 6 -0.00 0.02 -0.14 0.02 0.04 -0.04 -0.01 0.01 -0.01 5 6 0.01 -0.00 -0.05 -0.00 0.00 -0.00 -0.00 0.01 -0.00 6 6 -0.00 -0.02 -0.14 -0.02 0.04 0.04 0.01 0.01 0.01 7 1 -0.03 0.00 -0.26 0.02 0.02 0.17 0.01 0.01 -0.01 8 1 0.08 -0.13 -0.14 -0.14 0.12 0.04 0.05 0.01 0.01 9 6 0.19 -0.00 0.00 -0.00 -0.10 -0.00 -0.00 0.11 -0.00 10 1 0.22 -0.00 0.07 0.34 -0.31 0.05 0.37 -0.09 0.21 11 1 0.27 -0.00 -0.10 -0.01 0.27 -0.00 -0.01 0.64 -0.01 12 1 0.22 -0.00 0.08 -0.34 -0.32 -0.05 -0.38 -0.10 -0.21 13 8 -0.09 -0.00 0.09 0.00 0.03 -0.00 0.00 -0.05 -0.00 14 1 -0.02 0.05 0.10 -0.05 -0.04 0.09 -0.12 -0.18 0.12 15 1 0.09 0.13 -0.14 0.14 0.12 -0.04 -0.05 0.01 -0.01 16 1 -0.03 -0.00 -0.27 -0.02 0.02 -0.17 -0.01 0.01 0.00 17 1 -0.18 -0.14 -0.01 -0.17 0.16 0.11 0.06 -0.12 -0.08 18 1 -0.02 0.01 -0.02 -0.05 -0.04 0.26 0.00 -0.01 -0.17 19 1 0.25 -0.00 0.24 0.00 -0.16 -0.00 0.01 0.07 0.00 20 1 -0.11 0.00 0.43 0.00 -0.03 -0.00 0.00 -0.02 0.01 21 1 -0.19 0.14 -0.02 0.17 0.16 -0.11 -0.06 -0.12 0.08 22 1 -0.02 -0.01 -0.03 0.05 -0.04 -0.26 0.00 -0.01 0.17 4 5 6 A A A Frequencies -- 265.4029 311.3178 321.4483 Red. masses -- 1.0403 2.2621 2.3175 Frc consts -- 0.0432 0.1292 0.1411 IR Inten -- 92.6695 1.0919 8.5872 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.00 -0.01 -0.06 -0.02 0.10 -0.03 0.03 0.03 2 6 0.02 -0.01 0.01 -0.14 -0.01 -0.08 -0.02 0.06 -0.01 3 6 0.00 0.00 0.00 -0.07 0.01 0.10 0.02 0.04 0.01 4 6 0.00 0.01 -0.00 -0.01 -0.03 -0.00 -0.04 -0.10 0.09 5 6 -0.00 0.01 -0.01 0.03 0.01 -0.07 0.01 -0.03 -0.02 6 6 0.01 0.01 -0.00 -0.02 0.06 0.02 0.05 -0.09 -0.09 7 1 0.02 0.01 -0.00 -0.06 0.01 0.11 -0.03 -0.06 -0.32 8 1 -0.01 0.01 -0.00 0.04 0.19 0.03 0.16 -0.28 -0.09 9 6 -0.02 0.01 -0.02 0.19 0.02 -0.03 0.03 -0.11 -0.01 10 1 -0.14 0.07 -0.06 0.19 0.05 0.07 0.26 -0.26 -0.00 11 1 -0.03 -0.14 -0.01 0.29 -0.02 -0.15 0.03 0.10 -0.03 12 1 0.11 0.09 0.02 0.27 0.05 0.07 -0.19 -0.27 0.01 13 8 0.01 0.01 -0.02 0.04 -0.03 -0.07 -0.00 0.20 -0.02 14 1 -0.46 -0.53 0.66 -0.05 -0.12 0.01 -0.03 0.09 0.31 15 1 0.01 0.01 -0.00 0.08 -0.10 0.01 -0.14 -0.33 0.10 16 1 -0.00 0.01 -0.01 -0.08 0.02 0.01 0.02 -0.06 0.34 17 1 -0.01 0.00 0.00 -0.12 0.18 0.11 0.08 0.06 0.01 18 1 -0.01 -0.01 0.01 -0.03 -0.03 0.27 0.05 0.06 0.01 19 1 0.04 -0.02 0.01 -0.42 -0.02 -0.13 -0.07 0.10 -0.02 20 1 0.01 -0.01 0.03 -0.01 -0.01 -0.33 0.00 0.05 -0.05 21 1 0.02 0.02 -0.01 -0.09 -0.19 0.11 -0.11 -0.02 0.03 22 1 0.02 -0.01 -0.02 -0.01 0.01 0.25 -0.05 0.07 0.09 7 8 9 A A A Frequencies -- 360.1652 430.7850 447.0125 Red. masses -- 2.1705 2.3652 2.3397 Frc consts -- 0.1659 0.2586 0.2755 IR Inten -- 2.5519 5.0364 5.3237 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.09 0.07 0.04 -0.00 0.02 -0.06 0.04 -0.01 2 6 0.06 0.00 -0.09 -0.00 -0.03 -0.00 -0.13 -0.00 -0.02 3 6 0.02 0.09 0.07 -0.05 0.00 -0.02 -0.04 -0.05 0.00 4 6 0.07 0.06 -0.07 -0.07 0.13 0.10 0.03 0.04 -0.07 5 6 -0.01 -0.00 -0.02 -0.00 0.15 0.01 0.06 -0.01 0.11 6 6 0.06 -0.06 -0.07 0.07 0.11 -0.11 0.01 -0.06 -0.06 7 1 0.09 0.01 -0.20 0.14 0.22 -0.29 -0.06 0.00 -0.37 8 1 0.18 -0.16 -0.06 0.17 -0.07 -0.11 0.09 -0.37 -0.06 9 6 -0.07 0.00 -0.04 -0.00 -0.12 0.02 -0.06 0.01 0.11 10 1 -0.11 0.01 -0.11 0.12 -0.27 -0.25 -0.09 0.02 0.06 11 1 -0.16 0.00 0.06 -0.00 -0.24 0.02 -0.14 0.02 0.21 12 1 -0.10 0.00 -0.12 -0.12 -0.27 0.28 -0.08 0.02 0.02 13 8 -0.11 -0.01 0.12 0.02 -0.13 0.01 0.18 0.03 0.00 14 1 0.00 0.09 0.08 -0.08 -0.15 -0.20 0.07 -0.07 0.06 15 1 0.20 0.18 -0.07 -0.15 0.02 0.10 0.14 0.38 -0.08 16 1 0.09 -0.01 -0.23 -0.14 0.21 0.20 -0.04 -0.03 -0.40 17 1 -0.10 0.34 0.09 0.06 -0.07 -0.02 -0.06 -0.11 -0.00 18 1 0.00 -0.02 0.32 -0.14 -0.01 -0.14 0.01 -0.01 -0.05 19 1 -0.11 -0.00 -0.11 -0.01 -0.01 -0.01 -0.31 -0.01 -0.05 20 1 0.13 0.00 -0.22 -0.00 -0.07 -0.01 -0.05 0.01 -0.19 21 1 -0.09 -0.34 0.09 -0.08 -0.09 0.02 -0.08 0.10 -0.01 22 1 -0.00 0.02 0.32 0.13 -0.01 0.15 -0.03 -0.00 -0.06 10 11 12 A A A Frequencies -- 460.8944 471.8493 561.9928 Red. masses -- 3.3719 2.9204 1.7776 Frc consts -- 0.4220 0.3831 0.3308 IR Inten -- 0.6470 4.3648 3.2085 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 -0.13 -0.08 0.03 0.12 0.02 -0.07 -0.06 -0.05 2 6 -0.00 -0.08 0.00 -0.13 0.00 0.03 0.04 0.00 -0.03 3 6 0.18 -0.14 0.08 -0.00 -0.09 0.00 -0.08 0.06 -0.06 4 6 0.14 0.07 0.09 0.02 -0.11 -0.02 -0.04 -0.04 -0.03 5 6 0.01 0.09 -0.01 0.14 0.00 -0.07 0.08 0.00 0.02 6 6 -0.14 0.09 -0.08 0.05 0.12 -0.01 -0.04 0.03 -0.03 7 1 -0.06 0.08 0.10 -0.05 0.02 0.08 -0.03 -0.03 0.16 8 1 -0.28 0.19 -0.08 0.06 0.24 -0.01 -0.19 0.15 -0.03 9 6 -0.00 -0.01 -0.02 -0.05 -0.01 -0.16 -0.00 0.00 0.01 10 1 0.04 -0.06 -0.13 -0.14 -0.00 -0.38 -0.05 0.01 -0.09 11 1 -0.02 -0.05 0.00 -0.27 -0.01 0.10 -0.12 0.00 0.15 12 1 -0.06 -0.06 0.05 -0.14 -0.02 -0.36 -0.05 -0.00 -0.09 13 8 -0.01 0.11 0.01 -0.01 -0.03 0.19 0.13 0.00 0.06 14 1 0.02 0.10 0.10 0.13 0.08 0.18 0.11 -0.02 0.07 15 1 0.26 0.10 0.09 0.01 -0.25 -0.01 -0.19 -0.16 -0.04 16 1 0.06 0.09 -0.03 -0.07 -0.01 0.10 -0.03 0.03 0.16 17 1 0.32 -0.28 0.07 0.00 -0.20 -0.00 -0.22 0.32 -0.04 18 1 0.10 -0.11 -0.14 0.10 0.01 -0.09 -0.05 -0.04 0.25 19 1 0.00 -0.16 0.00 -0.27 0.01 0.00 0.39 0.00 0.04 20 1 -0.00 0.19 0.00 -0.05 -0.02 -0.13 -0.13 -0.00 0.32 21 1 -0.31 -0.26 -0.07 0.04 0.23 0.01 -0.21 -0.31 -0.04 22 1 -0.08 -0.11 0.13 0.13 0.01 -0.09 -0.05 0.04 0.24 13 14 15 A A A Frequencies -- 711.1487 791.6992 830.1809 Red. masses -- 3.3463 1.4559 2.4684 Frc consts -- 0.9971 0.5376 1.0023 IR Inten -- 0.7705 1.0830 0.4472 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.09 -0.00 -0.06 -0.04 0.06 0.00 -0.17 -0.04 2 6 0.01 0.00 -0.01 0.00 -0.05 0.00 -0.16 -0.00 0.11 3 6 0.06 -0.09 0.00 0.06 -0.04 -0.06 -0.00 0.17 -0.04 4 6 0.04 -0.20 -0.10 0.06 0.01 -0.06 0.09 0.04 -0.04 5 6 -0.03 -0.01 0.00 0.00 0.08 0.00 0.02 -0.00 -0.04 6 6 0.04 0.20 -0.11 -0.06 0.02 0.06 0.09 -0.03 -0.04 7 1 0.05 0.19 -0.07 -0.06 0.13 -0.27 0.27 -0.03 0.27 8 1 0.01 0.22 -0.11 0.19 -0.22 0.06 -0.04 0.22 -0.04 9 6 -0.07 0.00 0.24 0.00 0.01 0.00 -0.01 0.00 0.09 10 1 -0.07 0.00 0.28 0.02 -0.01 -0.07 -0.04 0.01 0.04 11 1 -0.07 -0.00 0.24 -0.00 -0.01 0.01 -0.08 0.00 0.18 12 1 -0.07 -0.00 0.27 -0.02 -0.01 0.05 -0.04 -0.01 0.04 13 8 -0.08 0.00 -0.08 -0.00 0.00 0.00 -0.03 -0.00 -0.02 14 1 -0.10 -0.01 -0.07 -0.05 -0.02 -0.05 -0.01 0.00 0.02 15 1 0.03 -0.22 -0.10 -0.20 -0.24 -0.06 -0.04 -0.22 -0.03 16 1 0.05 -0.20 -0.07 0.06 0.13 0.27 0.29 0.03 0.28 17 1 -0.13 0.10 0.01 -0.20 0.29 -0.04 -0.05 -0.05 -0.06 18 1 0.25 -0.08 0.27 0.09 -0.18 0.34 0.11 0.30 -0.20 19 1 0.05 -0.00 -0.00 -0.01 0.09 -0.00 -0.30 -0.00 0.08 20 1 -0.00 0.01 0.02 0.01 0.02 -0.01 -0.09 -0.01 -0.03 21 1 -0.14 -0.11 0.00 0.20 0.30 0.05 -0.05 0.06 -0.06 22 1 0.25 0.08 0.28 -0.08 -0.18 -0.34 0.12 -0.30 -0.20 16 17 18 A A A Frequencies -- 861.8565 891.8375 918.5725 Red. masses -- 1.5953 2.0769 2.3291 Frc consts -- 0.6982 0.9733 1.1579 IR Inten -- 3.7157 5.4856 30.9400 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.02 -0.06 -0.08 -0.05 -0.03 0.05 0.02 2 6 0.15 0.00 0.07 -0.01 0.14 0.00 -0.01 -0.01 -0.06 3 6 0.00 -0.02 0.02 0.06 -0.07 0.05 -0.04 -0.05 -0.00 4 6 -0.05 0.05 -0.07 -0.11 -0.08 -0.03 0.03 0.07 0.04 5 6 0.02 0.00 -0.03 0.00 0.10 0.00 0.19 -0.00 -0.01 6 6 -0.05 -0.05 -0.07 0.12 -0.07 0.04 0.02 -0.07 0.02 7 1 -0.04 -0.14 0.20 0.31 -0.03 0.24 -0.13 -0.18 0.07 8 1 -0.22 0.16 -0.07 0.07 0.13 0.04 0.09 0.05 0.03 9 6 0.00 0.00 0.05 0.00 0.06 -0.00 0.09 0.01 0.10 10 1 -0.03 0.01 -0.03 0.11 -0.08 -0.29 -0.08 0.03 -0.29 11 1 -0.07 -0.00 0.14 -0.01 -0.11 0.02 -0.31 -0.01 0.60 12 1 -0.04 -0.01 -0.01 -0.12 -0.09 0.25 -0.10 -0.05 -0.24 13 8 0.02 0.00 0.00 0.00 -0.02 0.01 -0.14 -0.01 -0.11 14 1 0.01 -0.01 0.00 -0.13 -0.08 -0.12 -0.04 0.03 0.02 15 1 -0.22 -0.15 -0.07 -0.05 0.12 -0.04 0.10 0.01 0.05 16 1 -0.05 0.13 0.18 -0.31 -0.03 -0.24 -0.12 0.16 0.04 17 1 -0.18 -0.16 0.00 0.03 0.04 0.05 0.04 0.04 0.01 18 1 -0.09 -0.07 -0.00 0.22 -0.01 0.15 -0.15 -0.11 -0.00 19 1 -0.40 -0.00 -0.03 0.00 0.18 0.00 0.19 0.02 -0.02 20 1 0.40 0.00 -0.44 -0.01 0.36 0.01 -0.11 -0.03 0.14 21 1 -0.19 0.15 0.00 -0.02 0.03 -0.05 0.04 0.01 0.02 22 1 -0.10 0.08 0.00 -0.21 -0.03 -0.16 -0.14 0.10 -0.02 19 20 21 A A A Frequencies -- 948.7527 982.3540 984.0217 Red. masses -- 1.4162 1.7312 1.6995 Frc consts -- 0.7511 0.9843 0.9696 IR Inten -- 0.1078 4.8882 11.0680 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.08 0.07 0.07 -0.04 -0.01 0.01 -0.04 2 6 -0.00 0.04 -0.00 -0.05 -0.03 0.05 -0.04 0.03 0.03 3 6 -0.00 -0.01 0.08 0.02 -0.00 -0.04 0.05 -0.08 -0.04 4 6 -0.01 0.02 -0.10 0.06 -0.03 -0.01 -0.02 0.09 0.04 5 6 0.01 0.02 0.00 0.02 0.06 0.13 0.02 -0.07 0.09 6 6 0.01 0.02 0.10 -0.03 -0.07 0.03 0.09 0.02 -0.01 7 1 0.06 0.16 -0.21 -0.04 -0.09 0.06 0.20 0.05 0.11 8 1 0.11 -0.29 0.09 -0.32 -0.21 0.01 -0.15 -0.02 -0.02 9 6 0.01 -0.04 0.00 0.02 0.07 -0.07 -0.00 -0.09 -0.05 10 1 -0.08 0.06 0.13 0.16 -0.09 -0.37 -0.11 0.08 0.34 11 1 -0.03 0.08 0.05 0.04 -0.12 -0.09 0.06 0.15 -0.13 12 1 0.07 0.06 -0.19 -0.09 -0.08 0.20 0.19 0.12 -0.34 13 8 -0.01 -0.01 -0.00 -0.05 0.00 -0.03 -0.04 -0.00 -0.03 14 1 -0.05 -0.02 -0.06 -0.13 -0.04 -0.12 0.05 0.04 0.05 15 1 -0.11 -0.29 -0.09 -0.22 0.09 -0.03 -0.27 0.17 0.02 16 1 -0.06 0.16 0.22 0.18 -0.07 0.07 -0.04 0.12 0.08 17 1 -0.09 -0.33 0.05 -0.24 0.00 -0.05 -0.15 0.20 -0.03 18 1 0.07 0.13 -0.16 0.24 0.08 0.12 0.02 -0.22 0.27 19 1 0.00 -0.32 -0.00 -0.12 -0.16 0.03 -0.09 0.20 0.02 20 1 -0.00 0.27 0.00 -0.01 -0.16 -0.04 -0.02 0.19 -0.03 21 1 0.10 -0.33 -0.05 -0.16 -0.20 -0.03 -0.26 0.05 -0.05 22 1 -0.08 0.13 0.16 0.12 0.16 0.28 0.17 -0.06 0.07 22 23 24 A A A Frequencies -- 1001.3553 1046.4894 1080.2783 Red. masses -- 2.0681 1.9848 1.9211 Frc consts -- 1.2218 1.2807 1.3209 IR Inten -- 1.0171 0.2761 2.1863 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.10 -0.02 0.12 0.02 0.03 0.10 -0.09 -0.00 2 6 -0.02 -0.01 -0.05 -0.11 0.01 -0.02 0.01 0.16 0.00 3 6 -0.06 -0.09 -0.02 0.11 -0.03 0.04 -0.11 -0.08 -0.00 4 6 0.13 0.07 0.00 -0.06 0.10 -0.05 0.08 -0.00 0.03 5 6 -0.04 0.01 -0.09 -0.01 0.00 -0.09 0.01 -0.02 0.00 6 6 0.12 -0.09 0.02 -0.07 -0.09 -0.05 -0.08 0.01 -0.03 7 1 0.12 -0.15 0.20 -0.33 -0.30 0.06 -0.11 0.00 -0.07 8 1 0.12 0.17 0.03 -0.11 0.06 -0.05 -0.10 -0.08 -0.03 9 6 -0.09 0.03 0.03 -0.04 0.00 0.04 -0.01 0.03 -0.00 10 1 0.08 -0.06 0.17 0.00 -0.01 0.12 0.06 -0.03 -0.10 11 1 0.16 -0.05 -0.28 0.03 -0.00 -0.05 0.01 -0.05 -0.02 12 1 -0.01 -0.01 0.39 -0.00 0.01 0.13 -0.05 -0.03 0.14 13 8 0.02 -0.01 0.03 0.03 -0.00 0.02 -0.01 0.00 -0.01 14 1 0.07 0.02 0.08 0.08 0.02 0.07 0.09 0.05 0.09 15 1 0.09 -0.20 0.01 -0.12 -0.08 -0.05 0.11 -0.05 0.04 16 1 0.19 0.12 0.23 -0.35 0.32 0.07 0.14 -0.04 0.05 17 1 -0.19 -0.07 -0.02 0.16 0.12 0.05 -0.29 -0.15 -0.02 18 1 -0.21 -0.20 0.04 0.29 0.05 0.11 -0.31 -0.20 -0.00 19 1 0.10 -0.07 -0.03 0.13 0.01 0.03 -0.01 0.34 -0.00 20 1 -0.09 -0.01 0.07 -0.19 0.03 0.17 0.01 0.45 -0.01 21 1 -0.13 -0.02 -0.02 0.21 -0.14 0.05 0.27 -0.13 0.01 22 1 -0.27 0.27 0.08 0.30 -0.06 0.10 0.29 -0.21 -0.01 25 26 27 A A A Frequencies -- 1093.3221 1131.7347 1170.2102 Red. masses -- 1.3185 1.6669 1.3357 Frc consts -- 0.9286 1.2579 1.0777 IR Inten -- 17.9865 78.9241 2.1699 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.00 0.00 -0.01 -0.05 -0.01 -0.03 0.03 -0.03 2 6 -0.01 0.03 -0.01 0.04 0.01 0.01 0.00 -0.06 0.00 3 6 -0.04 -0.03 -0.00 -0.04 0.03 -0.00 0.03 0.04 0.03 4 6 0.05 -0.03 -0.01 0.01 -0.03 -0.00 -0.05 0.01 -0.07 5 6 -0.04 0.10 -0.00 0.18 0.01 0.02 0.01 -0.04 -0.00 6 6 -0.03 -0.05 0.00 -0.03 0.03 0.02 0.05 0.01 0.07 7 1 0.24 0.10 0.06 0.06 0.11 -0.07 -0.09 -0.04 -0.05 8 1 -0.33 -0.19 -0.02 -0.12 -0.18 0.01 -0.14 -0.23 0.05 9 6 0.02 -0.05 0.00 -0.10 0.01 -0.01 -0.00 0.05 0.00 10 1 -0.10 0.06 0.11 0.10 -0.06 0.22 0.08 -0.04 -0.14 11 1 -0.03 0.09 0.06 0.16 -0.02 -0.30 0.01 -0.09 -0.01 12 1 0.07 0.05 -0.22 0.06 0.04 0.31 -0.08 -0.04 0.15 13 8 0.01 0.02 0.02 -0.05 -0.03 -0.04 -0.00 -0.01 -0.00 14 1 -0.23 -0.10 -0.24 0.31 0.16 0.32 0.02 0.00 0.02 15 1 0.37 -0.27 0.02 0.09 -0.03 0.00 0.14 -0.22 -0.05 16 1 -0.17 0.12 0.01 -0.39 0.21 -0.05 0.06 -0.02 0.04 17 1 0.18 0.09 0.02 0.07 0.01 0.00 0.34 0.12 0.05 18 1 -0.01 -0.00 -0.01 0.14 0.16 -0.05 -0.39 -0.17 -0.10 19 1 0.02 0.33 -0.00 -0.05 0.10 -0.00 -0.00 0.17 -0.00 20 1 -0.03 -0.30 0.02 0.07 -0.25 -0.05 0.00 0.21 -0.00 21 1 -0.19 0.08 -0.01 -0.09 0.05 -0.02 -0.34 0.11 -0.05 22 1 -0.02 0.05 0.03 -0.12 0.00 -0.05 0.41 -0.18 0.09 28 29 30 A A A Frequencies -- 1184.2370 1208.8002 1286.4544 Red. masses -- 1.9537 1.7110 1.2966 Frc consts -- 1.6143 1.4730 1.2642 IR Inten -- 1.2797 9.7964 3.6859 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.10 0.02 -0.00 0.07 -0.04 -0.01 0.00 2 6 0.01 -0.02 -0.09 -0.02 0.02 -0.09 0.05 0.01 -0.08 3 6 -0.02 0.03 0.08 0.01 -0.03 0.10 -0.04 -0.01 0.03 4 6 0.01 -0.03 -0.07 0.01 0.04 -0.08 0.05 0.01 0.04 5 6 0.10 0.06 0.14 -0.08 -0.10 0.08 -0.05 -0.02 -0.04 6 6 0.03 -0.01 -0.09 -0.02 0.02 -0.05 0.04 0.01 0.05 7 1 -0.22 -0.26 0.15 0.46 0.28 0.08 -0.20 -0.11 -0.03 8 1 -0.11 0.15 -0.09 -0.18 -0.01 -0.06 0.01 -0.06 0.04 9 6 -0.06 -0.04 -0.04 0.04 0.05 -0.02 0.02 0.01 0.00 10 1 0.01 -0.02 0.21 0.05 -0.02 -0.25 -0.02 0.02 -0.01 11 1 0.12 0.07 -0.26 -0.03 -0.09 0.06 -0.04 -0.02 0.07 12 1 0.13 0.08 -0.02 -0.10 -0.06 0.01 -0.04 -0.03 0.01 13 8 -0.03 0.02 0.00 0.01 -0.02 -0.03 0.00 0.01 0.01 14 1 -0.34 -0.13 -0.33 0.28 0.11 0.27 -0.04 -0.02 -0.04 15 1 -0.12 -0.05 -0.07 -0.25 -0.08 -0.08 -0.09 0.09 0.03 16 1 0.15 -0.05 0.10 0.09 0.07 0.15 -0.16 0.12 -0.00 17 1 0.05 -0.20 0.06 0.10 -0.15 0.09 -0.35 -0.27 -0.01 18 1 -0.14 0.05 -0.15 0.04 0.06 -0.07 0.39 0.27 -0.01 19 1 0.19 -0.07 -0.05 0.20 0.10 -0.04 0.15 0.08 -0.07 20 1 -0.08 0.18 0.10 -0.12 -0.21 0.13 0.01 -0.09 -0.00 21 1 0.12 0.18 0.09 0.01 0.17 0.06 -0.36 0.23 -0.04 22 1 0.06 -0.15 -0.13 -0.15 0.04 -0.08 0.36 -0.25 -0.01 31 32 33 A A A Frequencies -- 1289.2465 1309.8935 1349.3294 Red. masses -- 1.2982 1.5050 1.3673 Frc consts -- 1.2713 1.5214 1.4667 IR Inten -- 5.3439 4.9863 4.3065 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.09 0.05 -0.02 -0.01 -0.01 -0.03 0.00 2 6 0.00 0.03 0.03 -0.02 -0.01 -0.03 0.01 -0.03 0.01 3 6 -0.02 -0.04 0.05 0.02 -0.01 0.07 -0.04 -0.05 -0.02 4 6 0.02 0.03 -0.04 -0.05 -0.01 0.01 -0.08 0.07 -0.01 5 6 0.00 -0.06 0.05 0.06 0.10 -0.12 -0.03 0.02 0.05 6 6 -0.00 0.03 0.01 -0.01 -0.00 0.04 0.09 0.05 -0.01 7 1 -0.28 -0.11 -0.08 -0.06 0.01 -0.07 -0.34 -0.21 -0.01 8 1 0.43 0.21 0.05 -0.18 -0.18 0.02 -0.25 -0.11 -0.04 9 6 -0.01 0.01 -0.01 -0.01 -0.03 0.01 0.01 -0.00 0.00 10 1 0.04 -0.03 -0.04 -0.06 0.04 0.16 -0.02 0.00 -0.07 11 1 0.03 -0.04 -0.05 -0.05 0.10 0.07 0.02 0.02 -0.03 12 1 -0.02 -0.00 0.00 0.07 0.02 0.05 -0.00 0.00 -0.05 13 8 -0.00 0.02 0.01 -0.00 -0.02 0.00 -0.00 -0.02 -0.02 14 1 -0.17 -0.07 -0.16 0.10 0.04 0.10 0.16 0.06 0.15 15 1 -0.17 0.00 -0.05 -0.37 0.29 -0.03 0.43 -0.26 0.04 16 1 0.07 0.04 0.10 0.51 -0.36 -0.01 0.30 -0.14 0.06 17 1 0.22 0.03 0.07 -0.01 -0.12 0.06 0.00 0.04 -0.01 18 1 0.02 0.00 0.01 -0.05 -0.02 -0.01 0.40 0.18 0.07 19 1 -0.07 0.47 0.02 0.06 0.29 -0.01 -0.01 0.14 0.00 20 1 0.03 -0.46 -0.03 -0.06 -0.11 0.05 0.03 0.08 -0.02 21 1 -0.02 -0.15 -0.08 -0.20 0.06 -0.03 0.13 -0.03 0.01 22 1 -0.08 0.05 0.01 -0.14 0.09 -0.01 -0.22 0.08 -0.04 34 35 36 A A A Frequencies -- 1359.1712 1373.2641 1377.0173 Red. masses -- 1.5260 1.3909 1.5035 Frc consts -- 1.6609 1.5455 1.6797 IR Inten -- 13.8575 6.3402 1.8164 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 -0.02 0.09 -0.06 0.03 -0.09 0.06 -0.01 2 6 0.01 -0.06 -0.00 -0.00 -0.00 0.01 0.04 -0.08 0.03 3 6 -0.08 -0.01 -0.00 -0.09 -0.04 -0.02 -0.07 0.01 0.01 4 6 0.02 -0.02 -0.02 0.07 0.00 0.00 0.09 -0.05 -0.00 5 6 -0.03 0.11 0.07 -0.01 -0.06 -0.03 -0.05 0.03 -0.02 6 6 -0.08 -0.08 0.00 0.02 0.05 0.01 0.07 -0.01 -0.01 7 1 0.09 0.02 0.03 -0.17 -0.04 -0.06 -0.00 -0.05 0.01 8 1 0.48 0.31 0.06 -0.10 -0.09 -0.01 -0.31 -0.07 -0.04 9 6 0.00 -0.04 0.01 0.01 0.02 -0.01 0.02 -0.01 -0.01 10 1 -0.07 0.01 -0.08 0.03 0.02 0.08 -0.08 0.07 0.06 11 1 0.05 0.14 -0.06 -0.06 -0.09 0.07 -0.07 0.05 0.10 12 1 0.07 0.05 -0.13 -0.06 -0.05 0.07 -0.02 -0.05 0.05 13 8 -0.00 -0.03 -0.03 0.00 0.02 0.01 -0.00 -0.01 -0.00 14 1 0.26 0.10 0.27 -0.13 -0.05 -0.13 0.08 0.04 0.08 15 1 0.01 -0.01 -0.02 -0.28 0.09 -0.03 -0.36 0.17 -0.04 16 1 0.09 -0.04 0.04 -0.08 0.09 -0.00 -0.16 0.10 -0.01 17 1 0.24 0.09 0.02 0.41 0.29 0.03 0.27 0.04 0.04 18 1 0.19 0.15 -0.01 0.11 0.09 -0.03 0.05 0.09 -0.02 19 1 0.03 0.10 -0.01 -0.04 -0.26 0.01 -0.12 0.35 0.01 20 1 0.03 0.37 -0.03 -0.01 0.36 0.02 0.05 0.13 -0.00 21 1 -0.27 0.08 -0.04 -0.28 0.23 -0.01 0.51 -0.29 0.05 22 1 0.17 -0.01 0.08 -0.33 0.17 -0.02 0.11 -0.05 0.02 37 38 39 A A A Frequencies -- 1380.2211 1399.6622 1411.0026 Red. masses -- 1.4407 1.6127 1.2683 Frc consts -- 1.6170 1.8614 1.4877 IR Inten -- 0.7918 10.8385 11.4973 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.01 -0.01 -0.04 0.04 0.01 -0.01 0.02 0.00 2 6 -0.03 -0.15 -0.01 0.03 -0.03 -0.00 0.01 -0.00 0.00 3 6 0.05 0.07 0.01 -0.07 -0.05 -0.00 -0.01 -0.02 -0.00 4 6 -0.00 -0.01 0.02 -0.05 0.06 0.02 -0.04 0.02 -0.01 5 6 0.01 -0.05 0.01 0.10 -0.09 -0.08 0.02 -0.01 0.02 6 6 -0.02 0.01 -0.01 -0.06 -0.02 0.00 -0.04 -0.02 -0.01 7 1 0.05 0.07 -0.04 0.41 0.25 0.02 0.14 0.06 0.07 8 1 0.03 0.05 -0.01 -0.02 -0.06 0.00 0.14 0.02 0.01 9 6 -0.00 0.02 -0.01 -0.05 0.03 0.06 0.03 0.01 -0.13 10 1 0.04 -0.02 0.01 0.15 -0.15 -0.13 0.01 0.15 0.52 11 1 -0.00 -0.06 -0.00 0.14 -0.12 -0.16 -0.36 -0.07 0.38 12 1 -0.02 -0.01 0.03 0.02 0.10 -0.13 -0.04 -0.17 0.47 13 8 0.00 0.02 0.01 -0.00 0.03 0.03 0.00 0.00 0.00 14 1 -0.12 -0.05 -0.11 -0.27 -0.11 -0.26 -0.05 -0.02 -0.05 15 1 0.12 0.02 0.03 0.02 0.03 0.03 0.16 -0.03 0.01 16 1 -0.20 0.11 -0.00 0.27 -0.12 0.04 0.13 -0.04 0.08 17 1 -0.36 -0.22 -0.04 0.15 0.09 0.02 0.01 0.05 0.00 18 1 -0.01 0.05 -0.04 0.38 0.20 0.05 0.12 0.07 -0.02 19 1 0.04 0.57 0.00 0.01 0.07 -0.01 0.04 0.01 0.00 20 1 -0.05 0.40 0.02 0.05 0.13 -0.03 0.03 0.01 -0.04 21 1 -0.07 -0.03 -0.01 0.17 -0.05 0.03 0.02 -0.06 0.01 22 1 -0.32 0.24 -0.01 0.19 -0.07 0.06 0.10 -0.05 -0.02 40 41 42 A A A Frequencies -- 1482.8244 1484.8260 1490.5612 Red. masses -- 1.0714 1.0741 1.0816 Frc consts -- 1.3880 1.3952 1.4158 IR Inten -- 0.3294 0.2017 10.9460 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.01 0.01 0.02 -0.01 -0.02 -0.01 2 6 -0.02 -0.01 0.01 -0.01 0.01 0.00 -0.03 0.00 0.02 3 6 -0.00 0.00 0.00 -0.02 0.02 -0.02 0.01 -0.03 0.02 4 6 -0.00 -0.01 -0.00 -0.02 -0.03 -0.03 -0.01 -0.03 -0.02 5 6 0.02 -0.00 -0.01 0.01 0.01 -0.00 -0.00 -0.02 -0.00 6 6 -0.02 0.04 -0.03 0.01 -0.02 0.02 0.02 -0.02 0.02 7 1 0.04 -0.11 0.42 -0.01 0.06 -0.23 -0.01 0.07 -0.25 8 1 0.23 -0.40 -0.02 -0.14 0.20 0.01 -0.17 0.21 0.01 9 6 0.03 -0.00 0.02 0.02 0.02 0.01 -0.00 -0.02 0.00 10 1 -0.37 0.25 -0.03 -0.09 0.11 0.15 -0.09 0.01 -0.16 11 1 0.18 0.06 -0.19 0.11 -0.27 -0.11 -0.01 0.27 0.00 12 1 -0.32 -0.24 0.04 -0.28 -0.15 -0.17 0.11 0.03 0.17 13 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 14 1 -0.02 -0.01 -0.01 0.00 0.00 0.01 -0.02 -0.01 -0.03 15 1 0.02 0.09 -0.01 0.21 0.35 -0.02 0.16 0.31 -0.01 16 1 0.01 0.02 0.07 0.03 0.10 0.38 0.00 0.10 0.34 17 1 0.02 -0.02 -0.00 0.18 -0.26 -0.02 -0.14 0.30 0.02 18 1 -0.00 -0.01 0.02 0.02 -0.10 0.31 -0.03 0.08 -0.31 19 1 0.18 0.03 0.04 0.04 -0.05 0.01 0.28 -0.02 0.06 20 1 0.07 0.00 -0.17 0.02 -0.00 -0.04 0.12 -0.01 -0.26 21 1 0.11 0.15 -0.01 -0.11 -0.16 0.02 0.11 0.17 -0.01 22 1 0.00 0.06 0.18 -0.01 -0.06 -0.19 0.01 0.05 0.19 43 44 45 A A A Frequencies -- 1490.7436 1505.2697 1507.2090 Red. masses -- 1.0854 1.0768 1.0785 Frc consts -- 1.4212 1.4375 1.4435 IR Inten -- 6.2151 0.5918 14.1550 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.02 0.01 0.02 0.02 -0.02 -0.04 -0.03 2 6 -0.06 -0.00 0.03 0.01 0.00 -0.00 -0.01 -0.00 0.00 3 6 -0.01 0.00 0.00 -0.02 0.02 -0.03 -0.01 0.03 -0.02 4 6 0.02 -0.00 0.00 -0.01 0.00 -0.01 -0.00 -0.02 -0.01 5 6 -0.02 0.01 -0.00 0.00 -0.04 -0.01 -0.02 0.01 -0.00 6 6 0.01 0.02 -0.01 -0.00 0.02 -0.00 -0.00 0.01 -0.01 7 1 -0.02 -0.05 0.14 0.03 0.01 0.07 -0.02 -0.06 0.13 8 1 0.04 -0.15 -0.01 0.02 -0.09 -0.00 0.07 -0.12 -0.01 9 6 -0.02 0.01 0.00 -0.00 -0.04 -0.00 -0.03 0.01 -0.01 10 1 0.21 -0.14 0.03 -0.15 0.00 -0.32 0.32 -0.21 0.05 11 1 -0.06 -0.11 0.07 -0.04 0.56 0.04 -0.15 -0.10 0.17 12 1 0.12 0.12 -0.11 0.25 0.07 0.36 0.24 0.20 -0.07 13 8 0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 14 1 0.03 0.01 0.02 -0.06 -0.02 -0.06 0.03 0.01 0.02 15 1 -0.08 -0.04 -0.00 0.06 0.07 -0.00 0.08 0.16 -0.01 16 1 -0.02 -0.01 -0.07 -0.01 0.05 0.09 -0.01 0.06 0.17 17 1 0.03 0.02 0.01 0.18 -0.25 -0.03 0.16 -0.30 -0.03 18 1 -0.02 0.00 -0.01 0.04 -0.08 0.30 0.01 -0.10 0.31 19 1 0.53 0.00 0.11 -0.05 -0.04 -0.01 0.07 0.00 0.01 20 1 0.22 0.01 -0.49 -0.02 0.02 0.05 0.02 -0.00 -0.06 21 1 -0.14 -0.30 0.03 -0.14 -0.19 0.02 0.21 0.36 -0.03 22 1 -0.04 -0.09 -0.32 -0.03 -0.06 -0.22 0.02 0.12 0.39 46 47 48 A A A Frequencies -- 1512.6567 2999.9954 3003.3548 Red. masses -- 1.0963 1.0696 1.0623 Frc consts -- 1.4780 5.6717 5.6455 IR Inten -- 1.4583 20.9330 26.4556 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 -0.00 0.00 0.02 0.01 0.01 0.00 2 6 0.03 0.00 -0.01 0.03 0.00 -0.06 -0.01 0.00 0.01 3 6 0.01 -0.03 0.02 -0.00 0.00 0.02 0.00 -0.00 -0.01 4 6 -0.01 -0.04 -0.03 0.00 0.00 -0.00 -0.00 -0.00 -0.00 5 6 -0.02 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 6 6 -0.01 0.03 -0.02 0.01 -0.02 0.00 0.03 -0.05 0.02 7 1 -0.01 -0.10 0.32 -0.11 0.18 0.07 -0.41 0.65 0.25 8 1 0.16 -0.30 -0.01 0.01 -0.00 -0.09 0.04 -0.00 -0.44 9 6 -0.01 0.01 0.01 -0.00 0.00 -0.00 -0.01 0.00 0.00 10 1 0.17 -0.12 -0.01 -0.00 -0.00 0.00 0.03 0.05 -0.01 11 1 -0.03 -0.08 0.04 0.02 0.00 0.02 -0.04 0.00 -0.03 12 1 0.10 0.11 -0.11 0.00 -0.01 -0.00 0.07 -0.11 -0.02 13 8 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 14 1 0.03 0.01 0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 15 1 0.17 0.36 -0.02 -0.00 0.00 0.03 -0.01 0.00 0.07 16 1 -0.00 0.10 0.37 -0.00 -0.01 0.00 0.03 0.04 -0.02 17 1 -0.13 0.24 0.02 0.02 0.02 -0.29 -0.00 -0.00 0.06 18 1 -0.02 0.06 -0.26 0.02 -0.02 -0.00 -0.01 0.01 0.00 19 1 -0.27 0.00 -0.06 -0.13 -0.00 0.83 0.04 -0.00 -0.24 20 1 -0.10 -0.00 0.25 -0.22 -0.00 -0.13 0.10 -0.00 0.06 21 1 -0.09 -0.18 0.01 0.02 -0.02 -0.28 0.01 -0.00 -0.09 22 1 -0.01 -0.05 -0.20 0.01 0.00 0.00 -0.10 -0.18 0.08 49 50 51 A A A Frequencies -- 3011.2768 3012.2284 3019.8755 Red. masses -- 1.0651 1.0620 1.0470 Frc consts -- 5.6905 5.6773 5.6257 IR Inten -- 23.2325 15.6942 31.5369 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 -0.01 -0.03 -0.05 -0.00 -0.00 -0.00 2 6 0.02 -0.00 -0.00 0.03 0.00 -0.00 0.01 0.00 0.00 3 6 -0.01 0.03 -0.06 -0.00 0.01 -0.01 -0.01 0.01 -0.00 4 6 -0.00 -0.00 0.02 -0.00 -0.00 0.00 -0.01 -0.02 -0.02 5 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 6 6 0.00 -0.00 -0.01 0.00 -0.01 0.02 0.00 -0.00 0.01 7 1 -0.00 0.01 0.00 -0.04 0.06 0.03 -0.02 0.04 0.02 8 1 -0.01 -0.00 0.09 0.02 0.01 -0.28 0.01 0.00 -0.12 9 6 -0.00 0.00 0.01 -0.00 0.00 0.01 0.03 -0.02 -0.03 10 1 0.02 0.04 -0.01 0.06 0.09 -0.02 -0.20 -0.32 0.06 11 1 -0.05 0.00 -0.04 -0.11 -0.00 -0.08 0.26 -0.00 0.19 12 1 0.05 -0.07 -0.01 0.09 -0.13 -0.03 -0.36 0.52 0.12 13 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 14 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 15 1 0.01 -0.01 -0.20 -0.00 -0.00 0.01 -0.03 0.01 0.38 16 1 0.01 0.03 -0.01 0.02 0.04 -0.01 0.16 0.25 -0.10 17 1 -0.05 -0.04 0.80 -0.01 -0.01 0.16 -0.01 -0.00 0.13 18 1 0.18 -0.29 -0.13 0.06 -0.11 -0.05 0.10 -0.16 -0.07 19 1 -0.02 -0.00 0.13 -0.02 0.00 0.16 0.00 -0.00 -0.01 20 1 -0.17 0.00 -0.09 -0.28 -0.00 -0.15 -0.08 -0.00 -0.04 21 1 0.02 -0.02 -0.30 -0.05 0.04 0.74 -0.00 0.00 0.06 22 1 -0.04 -0.07 0.04 0.18 0.30 -0.14 0.01 0.01 -0.01 52 53 54 A A A Frequencies -- 3024.8145 3041.4496 3047.9369 Red. masses -- 1.0577 1.0971 1.0917 Frc consts -- 5.7020 5.9796 5.9756 IR Inten -- 17.7494 40.7396 56.0083 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.03 -0.04 0.03 -0.02 -0.03 0.01 2 6 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.06 -0.00 -0.05 3 6 -0.01 0.01 0.01 0.00 -0.01 -0.00 -0.01 0.02 -0.00 4 6 -0.01 -0.03 -0.04 -0.00 -0.01 0.00 -0.00 -0.00 0.01 5 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 6 6 -0.01 0.01 -0.00 0.02 -0.03 -0.06 -0.00 0.00 0.02 7 1 0.08 -0.12 -0.04 -0.23 0.36 0.12 0.02 -0.04 -0.01 8 1 -0.01 -0.00 0.09 -0.04 -0.02 0.59 0.01 0.01 -0.20 9 6 -0.02 0.01 0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.00 10 1 0.12 0.18 -0.04 -0.02 -0.03 0.01 -0.00 -0.00 0.00 11 1 -0.16 0.00 -0.12 0.03 0.00 0.02 0.00 -0.00 0.00 12 1 0.22 -0.32 -0.07 0.00 -0.00 -0.00 -0.01 0.01 0.00 13 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 14 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 15 1 -0.05 0.02 0.66 -0.00 0.00 0.02 0.01 -0.00 -0.09 16 1 0.23 0.36 -0.15 0.05 0.08 -0.03 0.01 0.03 -0.01 17 1 0.00 0.01 -0.06 0.00 -0.00 -0.00 -0.01 -0.00 0.10 18 1 0.10 -0.18 -0.07 -0.04 0.07 0.03 0.11 -0.18 -0.07 19 1 0.00 -0.00 -0.02 0.02 0.00 -0.12 -0.05 -0.00 0.24 20 1 0.05 0.00 0.02 -0.06 -0.00 -0.03 0.73 0.00 0.36 21 1 0.01 -0.01 -0.12 0.00 -0.02 -0.11 -0.00 -0.00 -0.02 22 1 -0.02 -0.03 0.01 0.30 0.51 -0.20 0.19 0.32 -0.13 55 56 57 A A A Frequencies -- 3050.4415 3055.7765 3064.4899 Red. masses -- 1.0960 1.1018 1.1036 Frc consts -- 6.0089 6.0618 6.1065 IR Inten -- 33.5691 48.8177 67.4954 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 0.02 0.03 -0.05 0.00 0.00 -0.01 2 6 0.00 -0.00 -0.01 -0.02 0.00 -0.03 -0.01 -0.00 -0.02 3 6 0.03 -0.05 -0.05 0.01 -0.01 -0.01 0.01 -0.01 -0.03 4 6 -0.01 -0.02 -0.00 -0.02 -0.03 0.02 0.03 0.04 -0.06 5 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 6 6 -0.01 0.01 0.03 0.01 -0.01 -0.04 0.00 -0.01 -0.02 7 1 0.07 -0.12 -0.04 -0.09 0.14 0.05 -0.04 0.07 0.02 8 1 0.02 0.01 -0.26 -0.03 -0.01 0.44 -0.01 -0.01 0.17 9 6 0.00 -0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 10 1 0.00 0.00 -0.00 -0.03 -0.04 0.01 0.04 0.05 -0.01 11 1 -0.03 -0.00 -0.02 -0.04 -0.00 -0.03 -0.06 -0.00 -0.05 12 1 0.00 -0.00 -0.00 -0.01 0.02 0.01 -0.06 0.08 0.02 13 8 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 14 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 15 1 -0.01 -0.00 0.09 0.01 -0.01 -0.14 -0.03 0.03 0.56 16 1 0.14 0.22 -0.08 0.19 0.31 -0.11 -0.34 -0.54 0.19 17 1 -0.01 -0.03 0.32 -0.01 -0.01 0.11 -0.01 -0.02 0.27 18 1 -0.40 0.65 0.25 -0.10 0.16 0.06 -0.08 0.13 0.05 19 1 -0.02 -0.00 0.09 -0.05 0.00 0.28 -0.03 -0.00 0.15 20 1 -0.02 -0.00 -0.01 0.24 0.00 0.12 0.13 0.00 0.06 21 1 0.01 -0.01 -0.17 -0.02 0.04 0.42 -0.01 0.01 0.13 22 1 0.09 0.16 -0.06 -0.23 -0.38 0.15 -0.04 -0.07 0.03 58 59 60 A A A Frequencies -- 3081.4976 3103.8812 3807.4049 Red. masses -- 1.0951 1.1014 1.0661 Frc consts -- 6.1268 6.2516 9.1055 IR Inten -- 36.0888 25.6531 12.9139 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.01 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 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 6 -0.00 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 7 1 -0.01 0.03 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 8 1 -0.00 -0.00 0.00 -0.00 -0.00 0.02 0.00 0.00 -0.00 9 6 0.03 -0.08 0.03 -0.08 -0.04 -0.03 -0.00 0.00 0.00 10 1 0.34 0.48 -0.11 0.34 0.53 -0.13 0.00 -0.00 0.00 11 1 -0.40 -0.02 -0.32 0.59 0.00 0.47 -0.00 0.00 -0.00 12 1 -0.33 0.47 0.12 -0.01 -0.01 -0.01 0.00 -0.00 0.00 13 8 -0.00 0.00 -0.00 0.00 0.00 0.00 0.04 -0.05 -0.01 14 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.60 0.77 0.20 15 1 0.00 -0.00 -0.07 0.00 0.00 0.00 -0.00 0.00 0.00 16 1 0.05 0.08 -0.03 0.02 0.03 -0.01 -0.00 -0.00 0.00 17 1 0.00 0.00 -0.07 -0.00 -0.00 0.05 0.00 -0.00 0.00 18 1 0.01 -0.02 -0.01 -0.01 0.02 0.01 0.00 0.00 0.00 19 1 0.01 0.00 -0.03 -0.00 0.00 0.02 -0.00 0.00 0.00 20 1 -0.02 0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 21 1 0.00 -0.00 -0.06 -0.00 0.00 0.05 -0.00 0.00 -0.00 22 1 0.01 0.02 -0.01 -0.01 -0.02 0.01 -0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 114.10447 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 592.752094 1062.006716 1214.070923 X 0.999570 -0.012907 -0.026342 Y 0.012643 0.999869 -0.010140 Z 0.026469 0.009803 0.999602 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.14612 0.08156 0.07134 Rotational constants (GHZ): 3.04468 1.69937 1.48652 Zero-point vibrational energy 528697.9 (Joules/Mol) 126.36183 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 215.78 296.20 336.73 381.86 447.92 (Kelvin) 462.49 518.20 619.80 643.15 663.12 678.89 808.58 1023.18 1139.08 1194.45 1240.02 1283.16 1321.62 1365.04 1413.39 1415.79 1440.73 1505.66 1554.28 1573.05 1628.31 1683.67 1703.85 1739.19 1850.92 1854.94 1884.64 1941.38 1955.54 1975.82 1981.22 1985.83 2013.80 2030.12 2133.45 2136.33 2144.59 2144.85 2165.75 2168.54 2176.38 4316.32 4321.16 4332.56 4333.92 4344.93 4352.03 4375.97 4385.30 4388.90 4396.58 4409.12 4433.59 4465.79 5478.01 Zero-point correction= 0.201370 (Hartree/Particle) Thermal correction to Energy= 0.209625 Thermal correction to Enthalpy= 0.210569 Thermal correction to Gibbs Free Energy= 0.169633 Sum of electronic and zero-point Energies= -350.320458 Sum of electronic and thermal Energies= -350.312204 Sum of electronic and thermal Enthalpies= -350.311260 Sum of electronic and thermal Free Energies= -350.352196 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 131.541 33.403 86.156 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.111 Rotational 0.889 2.981 28.126 Vibrational 129.764 27.441 17.919 Vibration 1 0.618 1.903 2.673 Vibration 2 0.640 1.832 2.080 Vibration 3 0.654 1.789 1.848 Vibration 4 0.671 1.736 1.626 Vibration 5 0.700 1.652 1.355 Vibration 6 0.707 1.632 1.303 Vibration 7 0.735 1.554 1.121 Vibration 8 0.792 1.403 0.856 Vibration 9 0.806 1.367 0.805 Vibration 10 0.819 1.337 0.764 Vibration 11 0.829 1.313 0.732 Vibration 12 0.918 1.114 0.520 Q Log10(Q) Ln(Q) Total Bot 0.942473D-78 -78.025731 -179.660886 Total V=0 0.396402D+15 14.598136 33.613449 Vib (Bot) 0.628627D-91 -91.201607 -209.999461 Vib (Bot) 1 0.135202D+01 0.130983 0.301599 Vib (Bot) 2 0.966334D+00 -0.014873 -0.034246 Vib (Bot) 3 0.840060D+00 -0.075690 -0.174282 Vib (Bot) 4 0.729875D+00 -0.136751 -0.314882 Vib (Bot) 5 0.606929D+00 -0.216862 -0.499343 Vib (Bot) 6 0.584291D+00 -0.233371 -0.537357 Vib (Bot) 7 0.508850D+00 -0.293410 -0.675601 Vib (Bot) 8 0.404220D+00 -0.393383 -0.905797 Vib (Bot) 9 0.384558D+00 -0.415038 -0.955661 Vib (Bot) 10 0.368765D+00 -0.433250 -0.997595 Vib (Bot) 11 0.356917D+00 -0.447433 -1.030252 Vib (Bot) 12 0.276018D+00 -0.559062 -1.287288 Vib (V=0) 0.264399D+02 1.422260 3.274875 Vib (V=0) 1 0.194151D+01 0.288140 0.663467 Vib (V=0) 2 0.158803D+01 0.200858 0.462492 Vib (V=0) 3 0.147760D+01 0.169557 0.390419 Vib (V=0) 4 0.138471D+01 0.141360 0.325493 Vib (V=0) 5 0.128636D+01 0.109363 0.251817 Vib (V=0) 6 0.126902D+01 0.103469 0.238247 Vib (V=0) 7 0.121339D+01 0.084001 0.193420 Vib (V=0) 8 0.114296D+01 0.058030 0.133619 Vib (V=0) 9 0.113078D+01 0.053378 0.122909 Vib (V=0) 10 0.112128D+01 0.049714 0.114470 Vib (V=0) 11 0.111432D+01 0.047010 0.108245 Vib (V=0) 12 0.107113D+01 0.029841 0.068711 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.479080D+08 7.680408 17.684793 Rotational 0.312945D+06 5.495468 12.653782 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019824 0.000006573 -0.000006568 2 6 0.000000118 0.000008731 0.000012263 3 6 0.000003220 -0.000006373 -0.000005974 4 6 -0.000012999 -0.000011046 0.000043069 5 6 0.000061522 0.000097073 -0.000042832 6 6 -0.000050345 -0.000025376 -0.000002363 7 1 0.000004578 -0.000004614 -0.000001848 8 1 0.000003631 0.000007558 0.000005109 9 6 0.000037333 -0.000042909 -0.000016096 10 1 -0.000000178 0.000014011 0.000001921 11 1 -0.000021074 0.000005992 0.000010451 12 1 -0.000008175 0.000014755 -0.000000547 13 8 -0.000034446 -0.000057102 0.000035906 14 1 0.000003026 0.000009339 -0.000018234 15 1 -0.000004589 0.000007357 -0.000012931 16 1 0.000007932 -0.000003862 -0.000005241 17 1 0.000007678 -0.000005608 -0.000004942 18 1 -0.000003343 0.000003929 0.000006997 19 1 -0.000006300 -0.000001192 0.000001282 20 1 0.000001473 -0.000012982 -0.000003942 21 1 0.000002308 -0.000005080 -0.000000794 22 1 -0.000011195 0.000000826 0.000005314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097073 RMS 0.000022359 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000060073 RMS 0.000008760 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 --- 0.00236 0.00257 0.00435 0.00488 0.00618 Eigenvalues --- 0.01546 0.01702 0.03617 0.03798 0.03839 Eigenvalues --- 0.03904 0.03918 0.04026 0.04467 0.04550 Eigenvalues --- 0.04785 0.04999 0.05182 0.05352 0.05962 Eigenvalues --- 0.05999 0.06700 0.06919 0.07217 0.07263 Eigenvalues --- 0.07600 0.07998 0.09076 0.10030 0.10922 Eigenvalues --- 0.12066 0.12305 0.14128 0.14831 0.16225 Eigenvalues --- 0.17903 0.19497 0.21636 0.23387 0.24092 Eigenvalues --- 0.24452 0.26372 0.26632 0.27113 0.28079 Eigenvalues --- 0.32008 0.32057 0.32161 0.32316 0.32603 Eigenvalues --- 0.32740 0.32955 0.33000 0.33199 0.33319 Eigenvalues --- 0.33389 0.33558 0.34136 0.34428 0.52183 Angle between quadratic step and forces= 61.36 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017545 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89663 0.00000 0.00000 0.00003 0.00003 2.89666 R2 2.90022 -0.00001 0.00000 -0.00006 -0.00006 2.90016 R3 2.07023 0.00000 0.00000 0.00001 0.00001 2.07024 R4 2.06704 0.00001 0.00000 0.00003 0.00003 2.06707 R5 2.89690 0.00000 0.00000 -0.00000 -0.00000 2.89690 R6 2.07237 0.00000 0.00000 0.00001 0.00001 2.07238 R7 2.06724 0.00001 0.00000 0.00002 0.00002 2.06726 R8 2.89800 0.00000 0.00000 -0.00002 -0.00002 2.89798 R9 2.07054 0.00001 0.00000 0.00002 0.00002 2.07056 R10 2.06670 0.00001 0.00000 0.00002 0.00002 2.06672 R11 2.90061 0.00003 0.00000 0.00016 0.00016 2.90077 R12 2.06862 0.00000 0.00000 0.00001 0.00001 2.06863 R13 2.06626 0.00001 0.00000 0.00002 0.00002 2.06628 R14 2.91071 0.00003 0.00000 0.00019 0.00019 2.91090 R15 2.89526 0.00002 0.00000 0.00011 0.00011 2.89537 R16 2.72497 -0.00006 0.00000 -0.00032 -0.00032 2.72465 R17 2.07174 0.00000 0.00000 0.00001 0.00001 2.07175 R18 2.06879 0.00001 0.00000 0.00002 0.00002 2.06881 R19 2.06290 0.00000 0.00000 -0.00000 -0.00000 2.06290 R20 2.06207 0.00001 0.00000 -0.00000 -0.00000 2.06207 R21 2.06861 0.00000 0.00000 -0.00000 -0.00000 2.06861 R22 1.82277 0.00002 0.00000 0.00003 0.00003 1.82281 A1 1.94131 0.00001 0.00000 0.00012 0.00012 1.94143 A2 1.91116 -0.00000 0.00000 -0.00002 -0.00002 1.91115 A3 1.92453 -0.00001 0.00000 -0.00012 -0.00012 1.92441 A4 1.92092 -0.00000 0.00000 0.00001 0.00001 1.92093 A5 1.91125 0.00000 0.00000 -0.00000 -0.00000 1.91125 A6 1.85266 0.00000 0.00000 0.00001 0.00001 1.85266 A7 1.94395 0.00000 0.00000 0.00003 0.00003 1.94398 A8 1.90408 -0.00000 0.00000 0.00002 0.00002 1.90410 A9 1.92424 -0.00000 0.00000 -0.00012 -0.00012 1.92412 A10 1.90454 0.00000 0.00000 0.00007 0.00007 1.90460 A11 1.92504 0.00000 0.00000 -0.00003 -0.00003 1.92502 A12 1.85987 0.00000 0.00000 0.00003 0.00003 1.85989 A13 1.94824 0.00000 0.00000 0.00004 0.00004 1.94828 A14 1.90967 0.00000 0.00000 0.00002 0.00002 1.90969 A15 1.92307 -0.00001 0.00000 -0.00005 -0.00005 1.92302 A16 1.92100 -0.00001 0.00000 -0.00003 -0.00003 1.92097 A17 1.90805 0.00000 0.00000 -0.00002 -0.00002 1.90804 A18 1.85136 0.00000 0.00000 0.00004 0.00004 1.85140 A19 1.97710 0.00000 0.00000 0.00006 0.00006 1.97716 A20 1.91065 0.00001 0.00000 0.00010 0.00010 1.91075 A21 1.93606 0.00000 0.00000 -0.00000 -0.00000 1.93606 A22 1.87077 -0.00001 0.00000 -0.00015 -0.00015 1.87062 A23 1.90346 -0.00000 0.00000 -0.00009 -0.00009 1.90337 A24 1.86112 0.00000 0.00000 0.00008 0.00008 1.86120 A25 1.91595 -0.00001 0.00000 -0.00012 -0.00012 1.91583 A26 1.95436 0.00000 0.00000 -0.00005 -0.00005 1.95432 A27 1.82816 -0.00000 0.00000 0.00001 0.00001 1.82817 A28 1.95468 -0.00000 0.00000 -0.00008 -0.00008 1.95460 A29 1.90912 0.00001 0.00000 0.00009 0.00009 1.90921 A30 1.89684 0.00000 0.00000 0.00017 0.00017 1.89701 A31 1.98145 -0.00000 0.00000 0.00006 0.00006 1.98151 A32 1.92599 0.00000 0.00000 -0.00001 -0.00001 1.92598 A33 1.90787 0.00000 0.00000 0.00010 0.00010 1.90797 A34 1.91007 -0.00000 0.00000 -0.00007 -0.00007 1.91000 A35 1.87014 -0.00001 0.00000 -0.00012 -0.00012 1.87003 A36 1.86387 0.00000 0.00000 0.00004 0.00004 1.86391 A37 1.91879 -0.00001 0.00000 -0.00002 -0.00002 1.91877 A38 1.96173 -0.00003 0.00000 -0.00024 -0.00024 1.96149 A39 1.92787 -0.00001 0.00000 -0.00012 -0.00012 1.92774 A40 1.89086 0.00002 0.00000 0.00019 0.00019 1.89105 A41 1.88832 0.00001 0.00000 0.00009 0.00009 1.88842 A42 1.87413 0.00002 0.00000 0.00013 0.00013 1.87426 A43 1.89456 0.00001 0.00000 0.00015 0.00015 1.89471 D1 -0.94363 -0.00000 0.00000 0.00021 0.00021 -0.94342 D2 1.15980 0.00000 0.00000 0.00033 0.00033 1.16013 D3 -3.08665 0.00000 0.00000 0.00030 0.00030 -3.08635 D4 1.18335 0.00000 0.00000 0.00029 0.00029 1.18363 D5 -2.99640 0.00000 0.00000 0.00040 0.00040 -2.99600 D6 -0.95967 0.00000 0.00000 0.00038 0.00038 -0.95929 D7 -3.06751 -0.00000 0.00000 0.00021 0.00021 -3.06729 D8 -0.96407 0.00000 0.00000 0.00033 0.00033 -0.96374 D9 1.07266 -0.00000 0.00000 0.00031 0.00031 1.07297 D10 0.94952 0.00000 0.00000 -0.00014 -0.00014 0.94939 D11 3.10106 -0.00000 0.00000 -0.00020 -0.00020 3.10087 D12 -1.13728 0.00001 0.00000 -0.00009 -0.00009 -1.13737 D13 -1.17178 -0.00000 0.00000 -0.00020 -0.00020 -1.17198 D14 0.97977 -0.00000 0.00000 -0.00026 -0.00026 0.97950 D15 3.02461 0.00000 0.00000 -0.00016 -0.00016 3.02445 D16 3.08111 -0.00000 0.00000 -0.00021 -0.00021 3.08090 D17 -1.05053 -0.00001 0.00000 -0.00027 -0.00027 -1.05080 D18 0.99431 0.00000 0.00000 -0.00017 -0.00017 0.99414 D19 0.94699 -0.00000 0.00000 -0.00016 -0.00016 0.94683 D20 -1.18366 0.00000 0.00000 -0.00016 -0.00016 -1.18382 D21 3.07049 -0.00000 0.00000 -0.00019 -0.00019 3.07030 D22 -1.15618 -0.00000 0.00000 -0.00025 -0.00025 -1.15642 D23 2.99636 0.00000 0.00000 -0.00025 -0.00025 2.99611 D24 0.96732 -0.00000 0.00000 -0.00028 -0.00028 0.96704 D25 3.08955 -0.00001 0.00000 -0.00030 -0.00030 3.08924 D26 0.95890 -0.00000 0.00000 -0.00030 -0.00030 0.95860 D27 -1.07014 -0.00000 0.00000 -0.00034 -0.00034 -1.07048 D28 -0.95085 -0.00000 0.00000 -0.00004 -0.00004 -0.95089 D29 1.13585 -0.00001 0.00000 -0.00012 -0.00012 1.13573 D30 -3.09821 0.00000 0.00000 0.00003 0.00003 -3.09818 D31 1.17326 0.00000 0.00000 -0.00000 -0.00000 1.17326 D32 -3.02322 -0.00001 0.00000 -0.00009 -0.00009 -3.02331 D33 -0.97410 0.00000 0.00000 0.00007 0.00007 -0.97403 D34 -3.08301 0.00000 0.00000 0.00002 0.00002 -3.08299 D35 -0.99631 -0.00000 0.00000 -0.00007 -0.00007 -0.99637 D36 1.05282 0.00001 0.00000 0.00009 0.00009 1.05290 D37 0.91928 -0.00000 0.00000 0.00001 0.00001 0.91930 D38 -1.26324 0.00001 0.00000 0.00025 0.00025 -1.26299 D39 2.96735 0.00000 0.00000 0.00006 0.00006 2.96741 D40 -1.19011 -0.00001 0.00000 -0.00004 -0.00004 -1.19016 D41 2.91055 0.00000 0.00000 0.00019 0.00019 2.91074 D42 0.85795 -0.00000 0.00000 0.00000 0.00000 0.85796 D43 3.08454 -0.00000 0.00000 -0.00001 -0.00001 3.08453 D44 0.90202 0.00000 0.00000 0.00022 0.00022 0.90224 D45 -1.15058 -0.00000 0.00000 0.00003 0.00003 -1.15054 D46 -0.92220 0.00000 0.00000 0.00009 0.00009 -0.92211 D47 -3.08243 0.00000 0.00000 0.00012 0.00012 -3.08232 D48 1.18598 0.00000 0.00000 0.00017 0.00017 1.18615 D49 1.26014 -0.00000 0.00000 -0.00012 -0.00012 1.26002 D50 -0.90010 -0.00000 0.00000 -0.00010 -0.00010 -0.90019 D51 -2.91487 -0.00000 0.00000 -0.00005 -0.00005 -2.91491 D52 -2.91901 0.00000 0.00000 0.00010 0.00010 -2.91891 D53 1.20394 0.00000 0.00000 0.00013 0.00013 1.20407 D54 -0.81083 0.00001 0.00000 0.00018 0.00018 -0.81066 D55 -1.01778 -0.00001 0.00000 -0.00002 -0.00002 -1.01781 D56 1.08996 -0.00000 0.00000 0.00004 0.00004 1.08999 D57 -3.10046 -0.00001 0.00000 -0.00005 -0.00005 -3.10051 D58 3.10444 0.00001 0.00000 0.00024 0.00024 3.10468 D59 -1.07101 0.00001 0.00000 0.00030 0.00030 -1.07071 D60 1.02176 0.00001 0.00000 0.00022 0.00022 1.02198 D61 0.99329 -0.00000 0.00000 0.00007 0.00007 0.99335 D62 3.10102 0.00000 0.00000 0.00013 0.00013 3.10115 D63 -1.08939 -0.00000 0.00000 0.00004 0.00004 -1.08935 D64 3.11110 0.00000 0.00000 -0.00035 -0.00035 3.11075 D65 -1.11935 -0.00000 0.00000 -0.00045 -0.00045 -1.11980 D66 1.01960 -0.00000 0.00000 -0.00039 -0.00039 1.01922 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000786 0.001800 YES RMS Displacement 0.000175 0.001200 YES Predicted change in Energy=-4.420750D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5328 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5347 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0955 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0938 -DE/DX = 0.0 ! ! R5 R(2,3) 1.533 -DE/DX = 0.0 ! ! R6 R(2,19) 1.0967 -DE/DX = 0.0 ! ! R7 R(2,20) 1.0939 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5336 -DE/DX = 0.0 ! ! R9 R(3,17) 1.0957 -DE/DX = 0.0 ! ! R10 R(3,18) 1.0936 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5349 -DE/DX = 0.0 ! ! R12 R(4,15) 1.0947 -DE/DX = 0.0 ! ! R13 R(4,16) 1.0934 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5403 -DE/DX = 0.0 ! ! R15 R(5,9) 1.5321 -DE/DX = 0.0 ! ! R16 R(5,13) 1.442 -DE/DX = -0.0001 ! ! R17 R(6,7) 1.0963 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0948 -DE/DX = 0.0 ! ! R19 R(9,10) 1.0916 -DE/DX = 0.0 ! ! R20 R(9,11) 1.0912 -DE/DX = 0.0 ! ! R21 R(9,12) 1.0947 -DE/DX = 0.0 ! ! R22 R(13,14) 0.9646 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.2287 -DE/DX = 0.0 ! ! A2 A(2,1,21) 109.5015 -DE/DX = 0.0 ! ! A3 A(2,1,22) 110.2674 -DE/DX = 0.0 ! ! A4 A(6,1,21) 110.0606 -DE/DX = 0.0 ! ! A5 A(6,1,22) 109.5066 -DE/DX = 0.0 ! ! A6 A(21,1,22) 106.1495 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.3802 -DE/DX = 0.0 ! ! A8 A(1,2,19) 109.0958 -DE/DX = 0.0 ! ! A9 A(1,2,20) 110.2508 -DE/DX = 0.0 ! ! A10 A(3,2,19) 109.1218 -DE/DX = 0.0 ! ! A11 A(3,2,20) 110.2968 -DE/DX = 0.0 ! ! A12 A(19,2,20) 106.5625 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.6261 -DE/DX = 0.0 ! ! A14 A(2,3,17) 109.4159 -DE/DX = 0.0 ! ! A15 A(2,3,18) 110.1841 -DE/DX = 0.0 ! ! A16 A(4,3,17) 110.0651 -DE/DX = 0.0 ! ! A17 A(4,3,18) 109.3234 -DE/DX = 0.0 ! ! A18 A(17,3,18) 106.0751 -DE/DX = 0.0 ! ! A19 A(3,4,5) 113.2794 -DE/DX = 0.0 ! ! A20 A(3,4,15) 109.4723 -DE/DX = 0.0 ! ! A21 A(3,4,16) 110.9283 -DE/DX = 0.0 ! ! A22 A(5,4,15) 107.1872 -DE/DX = 0.0 ! ! A23 A(5,4,16) 109.06 -DE/DX = 0.0 ! ! A24 A(15,4,16) 106.6344 -DE/DX = 0.0 ! ! A25 A(4,5,6) 109.7758 -DE/DX = 0.0 ! ! A26 A(4,5,9) 111.9767 -DE/DX = 0.0 ! ! A27 A(4,5,13) 104.7458 -DE/DX = 0.0 ! ! A28 A(6,5,9) 111.9951 -DE/DX = 0.0 ! ! A29 A(6,5,13) 109.3848 -DE/DX = 0.0 ! ! A30 A(9,5,13) 108.6809 -DE/DX = 0.0 ! ! A31 A(1,6,5) 113.5286 -DE/DX = 0.0 ! ! A32 A(1,6,7) 110.351 -DE/DX = 0.0 ! ! A33 A(1,6,8) 109.3131 -DE/DX = 0.0 ! ! A34 A(5,6,7) 109.4389 -DE/DX = 0.0 ! ! A35 A(5,6,8) 107.1514 -DE/DX = 0.0 ! ! A36 A(7,6,8) 106.7917 -DE/DX = 0.0 ! ! A37 A(5,9,10) 109.9387 -DE/DX = 0.0 ! ! A38 A(5,9,11) 112.399 -DE/DX = 0.0 ! ! A39 A(5,9,12) 110.4588 -DE/DX = 0.0 ! ! A40 A(10,9,11) 108.3382 -DE/DX = 0.0 ! ! A41 A(10,9,12) 108.193 -DE/DX = 0.0 ! ! A42 A(11,9,12) 107.3798 -DE/DX = 0.0 ! ! A43 A(5,13,14) 108.5505 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -54.0662 -DE/DX = 0.0 ! ! D2 D(6,1,2,19) 66.4517 -DE/DX = 0.0 ! ! D3 D(6,1,2,20) -176.852 -DE/DX = 0.0 ! ! D4 D(21,1,2,3) 67.8007 -DE/DX = 0.0 ! ! D5 D(21,1,2,19) -171.6813 -DE/DX = 0.0 ! ! D6 D(21,1,2,20) -54.985 -DE/DX = 0.0 ! ! D7 D(22,1,2,3) -175.7553 -DE/DX = 0.0 ! ! D8 D(22,1,2,19) -55.2373 -DE/DX = 0.0 ! ! D9 D(22,1,2,20) 61.4589 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 54.4036 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 177.6779 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -65.1612 -DE/DX = 0.0 ! ! D13 D(21,1,6,5) -67.1379 -DE/DX = 0.0 ! ! D14 D(21,1,6,7) 56.1364 -DE/DX = 0.0 ! ! D15 D(21,1,6,8) 173.2973 -DE/DX = 0.0 ! ! D16 D(22,1,6,5) 176.5346 -DE/DX = 0.0 ! ! D17 D(22,1,6,7) -60.1911 -DE/DX = 0.0 ! ! D18 D(22,1,6,8) 56.9698 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 54.2585 -DE/DX = 0.0 ! ! D20 D(1,2,3,17) -67.8185 -DE/DX = 0.0 ! ! D21 D(1,2,3,18) 175.926 -DE/DX = 0.0 ! ! D22 D(19,2,3,4) -66.2441 -DE/DX = 0.0 ! ! D23 D(19,2,3,17) 171.6789 -DE/DX = 0.0 ! ! D24 D(19,2,3,18) 55.4234 -DE/DX = 0.0 ! ! D25 D(20,2,3,4) 177.0179 -DE/DX = 0.0 ! ! D26 D(20,2,3,17) 54.9409 -DE/DX = 0.0 ! ! D27 D(20,2,3,18) -61.3146 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -54.4797 -DE/DX = 0.0 ! ! D29 D(2,3,4,15) 65.0795 -DE/DX = 0.0 ! ! D30 D(2,3,4,16) -177.5144 -DE/DX = 0.0 ! ! D31 D(17,3,4,5) 67.2229 -DE/DX = 0.0 ! ! D32 D(17,3,4,15) -173.2179 -DE/DX = 0.0 ! ! D33 D(17,3,4,16) -55.8118 -DE/DX = 0.0 ! ! D34 D(18,3,4,5) -176.6434 -DE/DX = 0.0 ! ! D35 D(18,3,4,15) -57.0842 -DE/DX = 0.0 ! ! D36 D(18,3,4,16) 60.3219 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 52.6711 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) -72.3783 -DE/DX = 0.0 ! ! D39 D(3,4,5,13) 170.0167 -DE/DX = 0.0 ! ! D40 D(15,4,5,6) -68.1885 -DE/DX = 0.0 ! ! D41 D(15,4,5,9) 166.7621 -DE/DX = 0.0 ! ! D42 D(15,4,5,13) 49.1571 -DE/DX = 0.0 ! ! D43 D(16,4,5,6) 176.7311 -DE/DX = 0.0 ! ! D44 D(16,4,5,9) 51.6817 -DE/DX = 0.0 ! ! D45 D(16,4,5,13) -65.9233 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -52.8379 -DE/DX = 0.0 ! ! D47 D(4,5,6,7) -176.6105 -DE/DX = 0.0 ! ! D48 D(4,5,6,8) 67.9516 -DE/DX = 0.0 ! ! D49 D(9,5,6,1) 72.2009 -DE/DX = 0.0 ! ! D50 D(9,5,6,7) -51.5717 -DE/DX = 0.0 ! ! D51 D(9,5,6,8) -167.0096 -DE/DX = 0.0 ! ! D52 D(13,5,6,1) -167.2468 -DE/DX = 0.0 ! ! D53 D(13,5,6,7) 68.9806 -DE/DX = 0.0 ! ! D54 D(13,5,6,8) -46.4573 -DE/DX = 0.0 ! ! D55 D(4,5,9,10) -58.3147 -DE/DX = 0.0 ! ! D56 D(4,5,9,11) 62.4499 -DE/DX = 0.0 ! ! D57 D(4,5,9,12) -177.6434 -DE/DX = 0.0 ! ! D58 D(6,5,9,10) 177.8714 -DE/DX = 0.0 ! ! D59 D(6,5,9,11) -61.3641 -DE/DX = 0.0 ! ! D60 D(6,5,9,12) 58.5426 -DE/DX = 0.0 ! ! D61 D(13,5,9,10) 56.9111 -DE/DX = 0.0 ! ! D62 D(13,5,9,11) 177.6756 -DE/DX = 0.0 ! ! D63 D(13,5,9,12) -62.4177 -DE/DX = 0.0 ! ! D64 D(4,5,13,14) 178.2528 -DE/DX = 0.0 ! ! D65 D(6,5,13,14) -64.1342 -DE/DX = 0.0 ! ! D66 D(9,5,13,14) 58.419 -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 0.655149D+00 0.166522D+01 0.555458D+01 x -0.266547D+00 -0.677495D+00 -0.225988D+01 y -0.514035D+00 -0.130655D+01 -0.435817D+01 z -0.306497D+00 -0.779038D+00 -0.259859D+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 0.864100D+02 0.128046D+02 0.142471D+02 aniso 0.117000D+02 0.173377D+01 0.192908D+01 xx 0.886760D+02 0.131404D+02 0.146207D+02 yx 0.378377D+01 0.560696D+00 0.623859D+00 yy 0.822830D+02 0.121931D+02 0.135666D+02 zx -0.279871D+01 -0.414726D+00 -0.461444D+00 zy -0.326585D+01 -0.483949D+00 -0.538466D+00 zz 0.882709D+02 0.130804D+02 0.145539D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.02780846 0.01454839 0.02365452 6 -1.17809458 2.30236431 -1.33030977 6 0.79301062 3.66921828 -2.95465471 6 2.08797112 1.85938200 -4.81099043 6 3.26337145 -0.45780027 -3.52154777 6 1.27251998 -1.77262195 -1.85422597 1 2.15186142 -3.35711119 -0.85011048 1 -0.14679655 -2.58273413 -3.12274821 6 5.64759338 0.22629923 -2.02821746 1 7.04043820 1.08761962 -3.28267577 1 5.25987145 1.54197199 -0.48846974 1 6.49011608 -1.46920975 -1.19481132 8 3.96187610 -2.11220119 -5.57106471 1 4.76519828 -3.59228559 -4.87354689 1 0.69888678 1.16070824 -6.17535890 1 3.54621229 2.83779876 -5.89987216 1 2.20386276 4.55484250 -1.72490548 1 -0.09525885 5.20938291 -4.00827002 1 -2.73136978 1.66181635 -2.54347547 1 -2.00363104 3.60688743 0.04452600 1 1.33140560 0.66348259 1.44396143 1 -1.49135735 -1.01621916 1.05718265 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.655149D+00 0.166522D+01 0.555458D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.655149D+00 0.166522D+01 0.555458D+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 0.864100D+02 0.128046D+02 0.142471D+02 aniso 0.117000D+02 0.173377D+01 0.192908D+01 xx 0.882890D+02 0.130831D+02 0.145569D+02 yx -0.472077D+01 -0.699546D+00 -0.778350D+00 yy 0.873364D+02 0.129419D+02 0.143998D+02 zx -0.414356D+01 -0.614012D+00 -0.683181D+00 zy -0.213867D+00 -0.316919D-01 -0.352620D-01 zz 0.836045D+02 0.123889D+02 0.137845D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C7H14O1\BESSELMAN\21-De c-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311 +G(2d,p) Freq\\C7H14O 1-methyl-1-cyclohexanol conformer 2\\0,1\C,-0.01 64745603,-0.0110908262,0.0061714732\C,-0.0017443108,-0.0194572557,1.53 89097016\C,1.4307099469,0.0081729524,2.0841825266\C,2.2300752585,1.185 9419445,1.5135072331\C,2.2376478201,1.2272298213,-0.0208575478\C,0.792 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A DANDELION FROM A LOVER MEANS MORE THAN AN ORCHID FROM A FRIEND. Job cpu time: 0 days 0 hours 54 minutes 22.7 seconds. Elapsed time: 0 days 0 hours 54 minutes 30.8 seconds. File lengths (MBytes): RWF= 164 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Sat Dec 21 17:33:03 2024.