Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/199222/Gau-1654402.inp" -scrdir="/scratch/webmo-1704971/199222/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1654404. 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 14-Jan-2025 ****************************************** ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 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; ------------------------------------------------------- C7H11O(-1) (S)-methylcyclohexane enolate intermediate 2 ------------------------------------------------------- Symbolic Z-matrix: Charge = -1 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 C 6 B6 1 A5 2 D4 0 H 7 B7 6 A6 1 D5 0 H 7 B8 6 A7 1 D6 0 H 7 B9 6 A8 1 D7 0 H 6 B10 1 A9 2 D8 0 O 5 B11 6 A10 1 D9 0 H 4 B12 3 A11 2 D10 0 H 3 B13 2 A12 1 D11 0 H 3 B14 2 A13 1 D12 0 H 2 B15 1 A14 6 D13 0 H 2 B16 1 A15 6 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 Variables: B1 1.53581 B2 1.5349 B3 1.53357 B4 1.51891 B5 1.53781 B6 1.53652 B7 1.11423 B8 1.11436 B9 1.1146 B10 1.1171 B11 1.21014 B12 1.11579 B13 1.11634 B14 1.11665 B15 1.1161 B16 1.1167 B17 1.11585 B18 1.11637 A1 110.92045 A2 110.92981 A3 111.05024 A4 111.6509 A5 111.1025 A6 111.20742 A7 111.05126 A8 111.46635 A9 108.63121 A10 122.60929 A11 110.28645 A12 109.3622 A13 110.07614 A14 109.60119 A15 109.83089 A16 109.22592 A17 109.54967 D1 57.49828 D2 -53.04159 D3 -57.71186 D4 178.55467 D5 -62.4822 D6 57.43393 D7 176.90325 D8 -62.6384 D9 132.36829 D10 -175.2916 D11 -63.20782 D12 179.35628 D13 63.40238 D14 -179.25313 D15 63.29535 D16 -179.64716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5358 estimate D2E/DX2 ! ! R2 R(1,6) 1.5378 estimate D2E/DX2 ! ! R3 R(1,18) 1.1159 estimate D2E/DX2 ! ! R4 R(1,19) 1.1164 estimate D2E/DX2 ! ! R5 R(2,3) 1.5349 estimate D2E/DX2 ! ! R6 R(2,16) 1.1161 estimate D2E/DX2 ! ! R7 R(2,17) 1.1167 estimate D2E/DX2 ! ! R8 R(3,4) 1.5336 estimate D2E/DX2 ! ! R9 R(3,14) 1.1163 estimate D2E/DX2 ! ! R10 R(3,15) 1.1166 estimate D2E/DX2 ! ! R11 R(4,5) 1.5189 estimate D2E/DX2 ! ! R12 R(4,13) 1.1158 estimate D2E/DX2 ! ! R13 R(5,6) 1.5232 estimate D2E/DX2 ! ! R14 R(5,12) 1.2101 estimate D2E/DX2 ! ! R15 R(6,7) 1.5365 estimate D2E/DX2 ! ! R16 R(6,11) 1.1171 estimate D2E/DX2 ! ! R17 R(7,8) 1.1142 estimate D2E/DX2 ! ! R18 R(7,9) 1.1144 estimate D2E/DX2 ! ! R19 R(7,10) 1.1146 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.6509 estimate D2E/DX2 ! ! A2 A(2,1,18) 109.2259 estimate D2E/DX2 ! ! A3 A(2,1,19) 109.5497 estimate D2E/DX2 ! ! A4 A(6,1,18) 109.3055 estimate D2E/DX2 ! ! A5 A(6,1,19) 109.8672 estimate D2E/DX2 ! ! A6 A(18,1,19) 107.1314 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.9204 estimate D2E/DX2 ! ! A8 A(1,2,16) 109.6012 estimate D2E/DX2 ! ! A9 A(1,2,17) 109.8309 estimate D2E/DX2 ! ! A10 A(3,2,16) 109.5678 estimate D2E/DX2 ! ! A11 A(3,2,17) 109.7865 estimate D2E/DX2 ! ! A12 A(16,2,17) 107.0528 estimate D2E/DX2 ! ! A13 A(2,3,4) 110.9298 estimate D2E/DX2 ! ! A14 A(2,3,14) 109.3622 estimate D2E/DX2 ! ! A15 A(2,3,15) 110.0761 estimate D2E/DX2 ! ! A16 A(4,3,14) 109.3619 estimate D2E/DX2 ! ! A17 A(4,3,15) 109.9019 estimate D2E/DX2 ! ! A18 A(14,3,15) 107.1261 estimate D2E/DX2 ! ! A19 A(3,4,5) 111.0502 estimate D2E/DX2 ! ! A20 A(3,4,13) 110.2865 estimate D2E/DX2 ! ! A21 A(5,4,13) 110.0341 estimate D2E/DX2 ! ! A22 A(4,5,6) 115.9256 estimate D2E/DX2 ! ! A23 A(4,5,12) 121.4079 estimate D2E/DX2 ! ! A24 A(6,5,12) 122.6093 estimate D2E/DX2 ! ! A25 A(1,6,5) 110.2182 estimate D2E/DX2 ! ! A26 A(1,6,7) 111.1025 estimate D2E/DX2 ! ! A27 A(1,6,11) 108.6312 estimate D2E/DX2 ! ! A28 A(5,6,7) 112.9173 estimate D2E/DX2 ! ! A29 A(5,6,11) 105.6018 estimate D2E/DX2 ! ! A30 A(7,6,11) 108.1173 estimate D2E/DX2 ! ! A31 A(6,7,8) 111.2074 estimate D2E/DX2 ! ! A32 A(6,7,9) 111.0513 estimate D2E/DX2 ! ! A33 A(6,7,10) 111.4664 estimate D2E/DX2 ! ! A34 A(8,7,9) 107.6971 estimate D2E/DX2 ! ! A35 A(8,7,10) 108.0264 estimate D2E/DX2 ! ! A36 A(9,7,10) 107.2069 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -57.7119 estimate D2E/DX2 ! ! D2 D(6,1,2,16) 63.4024 estimate D2E/DX2 ! ! D3 D(6,1,2,17) -179.2531 estimate D2E/DX2 ! ! D4 D(18,1,2,3) 63.2953 estimate D2E/DX2 ! ! D5 D(18,1,2,16) -175.5904 estimate D2E/DX2 ! ! D6 D(18,1,2,17) -58.2459 estimate D2E/DX2 ! ! D7 D(19,1,2,3) -179.6472 estimate D2E/DX2 ! ! D8 D(19,1,2,16) -58.5329 estimate D2E/DX2 ! ! D9 D(19,1,2,17) 58.8116 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 52.6152 estimate D2E/DX2 ! ! D11 D(2,1,6,7) 178.5547 estimate D2E/DX2 ! ! D12 D(2,1,6,11) -62.6384 estimate D2E/DX2 ! ! D13 D(18,1,6,5) -68.3456 estimate D2E/DX2 ! ! D14 D(18,1,6,7) 57.5938 estimate D2E/DX2 ! ! D15 D(18,1,6,11) 176.4007 estimate D2E/DX2 ! ! D16 D(19,1,6,5) 174.3674 estimate D2E/DX2 ! ! D17 D(19,1,6,7) -59.6931 estimate D2E/DX2 ! ! D18 D(19,1,6,11) 59.1138 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 57.4983 estimate D2E/DX2 ! ! D20 D(1,2,3,14) -63.2078 estimate D2E/DX2 ! ! D21 D(1,2,3,15) 179.3563 estimate D2E/DX2 ! ! D22 D(16,2,3,4) -63.6356 estimate D2E/DX2 ! ! D23 D(16,2,3,14) 175.6583 estimate D2E/DX2 ! ! D24 D(16,2,3,15) 58.2224 estimate D2E/DX2 ! ! D25 D(17,2,3,4) 179.0656 estimate D2E/DX2 ! ! D26 D(17,2,3,14) 58.3595 estimate D2E/DX2 ! ! D27 D(17,2,3,15) -59.0764 estimate D2E/DX2 ! ! D28 D(2,3,4,5) -53.0416 estimate D2E/DX2 ! ! D29 D(2,3,4,13) -175.2916 estimate D2E/DX2 ! ! D30 D(14,3,4,5) 67.6647 estimate D2E/DX2 ! ! D31 D(14,3,4,13) -54.5853 estimate D2E/DX2 ! ! D32 D(15,3,4,5) -175.0014 estimate D2E/DX2 ! ! D33 D(15,3,4,13) 62.7486 estimate D2E/DX2 ! ! D34 D(3,4,5,6) 50.9434 estimate D2E/DX2 ! ! D35 D(3,4,5,12) -131.7386 estimate D2E/DX2 ! ! D36 D(13,4,5,6) 173.3398 estimate D2E/DX2 ! ! D37 D(13,4,5,12) -9.3422 estimate D2E/DX2 ! ! D38 D(4,5,6,1) -50.3491 estimate D2E/DX2 ! ! D39 D(4,5,6,7) -175.2571 estimate D2E/DX2 ! ! D40 D(4,5,6,11) 66.8006 estimate D2E/DX2 ! ! D41 D(12,5,6,1) 132.3683 estimate D2E/DX2 ! ! D42 D(12,5,6,7) 7.4603 estimate D2E/DX2 ! ! D43 D(12,5,6,11) -110.482 estimate D2E/DX2 ! ! D44 D(1,6,7,8) -62.4822 estimate D2E/DX2 ! ! D45 D(1,6,7,9) 57.4339 estimate D2E/DX2 ! ! D46 D(1,6,7,10) 176.9033 estimate D2E/DX2 ! ! D47 D(5,6,7,8) 61.9436 estimate D2E/DX2 ! ! D48 D(5,6,7,9) -178.1403 estimate D2E/DX2 ! ! D49 D(5,6,7,10) -58.6709 estimate D2E/DX2 ! ! D50 D(11,6,7,8) 178.4024 estimate D2E/DX2 ! ! D51 D(11,6,7,9) -61.6815 estimate D2E/DX2 ! ! D52 D(11,6,7,10) 57.7879 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= 114 maximum allowed number of steps= 114. 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 1.535808 3 6 0 1.433717 0.000000 2.083878 4 6 0 2.220251 1.208034 1.560576 5 6 0 2.156024 1.285925 0.045029 6 6 0 0.763508 1.208304 -0.567375 7 6 0 0.786308 1.176700 -2.103399 8 1 0 1.322760 0.275679 -2.480097 9 1 0 -0.247527 1.153703 -2.518683 10 1 0 1.290011 2.078352 -2.522500 11 1 0 0.241823 2.142664 -0.246854 12 8 0 3.153025 1.450546 -0.620795 13 1 0 3.283044 1.152371 1.895767 14 1 0 1.948944 -0.940139 1.772593 15 1 0 1.417287 0.011783 3.200344 16 1 0 -0.543316 0.900160 1.910226 17 1 0 -0.549518 -0.895284 1.914643 18 1 0 0.473487 -0.941233 -0.367443 19 1 0 -1.051994 0.006478 -0.373564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535808 0.000000 3 C 2.529445 1.534903 0.000000 4 C 2.970565 2.527741 1.533567 0.000000 5 C 2.510791 2.919669 2.516393 1.518905 0.000000 6 C 1.537809 2.542897 2.989703 2.578813 1.523209 7 C 2.535191 3.904707 4.397392 3.934703 2.550254 8 H 2.824282 4.237120 4.573639 4.242854 2.844501 9 H 2.781378 4.222701 5.034003 4.767938 3.516697 10 H 3.513785 4.738517 5.055583 4.277185 2.823141 11 H 2.170351 2.797744 3.382888 2.838048 2.117395 12 O 3.525768 4.086146 3.517863 2.384798 1.210138 13 H 3.962357 3.497986 2.187088 1.115787 2.171000 14 H 2.797200 2.176767 1.116342 2.175593 2.825371 15 H 3.500149 2.186211 1.116649 2.182798 3.482123 16 H 2.180469 1.116096 2.179244 2.802561 3.303666 17 H 2.183887 1.116700 2.182521 3.495844 3.946275 18 H 1.115851 2.175425 2.795879 3.374580 2.821578 19 H 1.116371 2.180009 3.495401 3.986505 3.479021 6 7 8 9 10 6 C 0.000000 7 C 1.536518 0.000000 8 H 2.200240 1.114235 0.000000 9 H 2.198357 1.114362 1.799504 0.000000 10 H 2.203793 1.114603 1.803469 1.794160 0.000000 11 H 1.117102 2.162478 3.105065 2.525611 2.506272 12 O 2.402359 2.806146 2.861326 3.905617 2.735223 13 H 3.523955 4.714617 4.874371 5.652637 4.934644 14 H 3.390651 4.566842 4.467179 5.255826 5.290870 15 H 4.006844 5.466705 5.687353 6.064887 6.085873 16 H 2.818023 4.237165 4.811149 4.446011 4.939462 17 H 3.508494 4.714044 4.918365 4.893254 5.649302 18 H 2.178209 2.756273 2.581753 3.088115 3.798537 19 H 2.185862 2.782283 3.185813 2.562192 3.794150 11 12 13 14 15 11 H 0.000000 12 O 3.015619 0.000000 13 H 3.849744 2.537499 0.000000 14 H 4.061539 3.590751 2.484672 0.000000 15 H 4.219662 4.436658 2.546353 1.796466 0.000000 16 H 2.610221 4.513528 3.834691 3.101130 2.509498 17 H 3.811485 5.063615 4.345317 2.502899 2.518753 18 H 3.094936 3.600656 4.171200 2.599371 3.811575 19 H 2.500661 4.452936 5.025484 3.808898 4.343984 16 17 18 19 16 H 0.000000 17 H 1.795460 0.000000 18 H 3.100386 2.501313 0.000000 19 H 2.504620 2.510289 1.795908 0.000000 Stoichiometry C7H11O(1-) Framework group C1[X(C7H11O)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.211337 -1.443012 0.267776 2 6 0 -1.651607 -1.086829 -0.129041 3 6 0 -1.981686 0.363540 0.249645 4 6 0 -1.000299 1.339202 -0.411254 5 6 0 0.437862 0.952366 -0.112716 6 6 0 0.808516 -0.498740 -0.390334 7 6 0 2.241716 -0.843637 0.043108 8 1 0 2.373088 -0.712657 1.141791 9 1 0 2.491141 -1.901200 -0.204181 10 1 0 2.990257 -0.198965 -0.473054 11 1 0 0.742475 -0.618879 -1.498992 12 8 0 1.243261 1.768709 0.273746 13 1 0 -1.196277 2.380754 -0.062339 14 1 0 -1.927000 0.478085 1.358748 15 1 0 -3.027006 0.610924 -0.055336 16 1 0 -1.781999 -1.224939 -1.228856 17 1 0 -2.366209 -1.781169 0.375196 18 1 0 -0.109694 -1.380352 1.377220 19 1 0 0.006145 -2.498605 -0.023271 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9063253 2.0281034 1.2943480 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 282 symmetry adapted basis functions of A symmetry. 282 basis functions, 424 primitive gaussians, 298 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 376.7875253135 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 282 RedAO= T EigKep= 1.52D-05 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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. EnCoef did 2 forward-backward iterations SCF Done: E(RB3LYP) = -348.685844688 A.U. after 18 cycles NFock= 18 Conv=0.59D-08 -V/T= 2.0050 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -18.89150 -10.03725 -10.02997 -10.02509 -10.02075 Alpha occ. eigenvalues -- -10.01894 -10.00106 -9.93320 -0.83435 -0.66611 Alpha occ. eigenvalues -- -0.60241 -0.53742 -0.50451 -0.43296 -0.40027 Alpha occ. eigenvalues -- -0.34748 -0.29970 -0.28963 -0.27450 -0.26605 Alpha occ. eigenvalues -- -0.24165 -0.22914 -0.21238 -0.20805 -0.20423 Alpha occ. eigenvalues -- -0.18349 -0.16818 -0.15637 -0.13585 -0.04686 Alpha occ. eigenvalues -- 0.02297 Alpha virt. eigenvalues -- 0.11233 0.12347 0.13790 0.14255 0.15614 Alpha virt. eigenvalues -- 0.16400 0.16689 0.17803 0.18727 0.19070 Alpha virt. eigenvalues -- 0.19621 0.20466 0.20991 0.21451 0.22533 Alpha virt. eigenvalues -- 0.23143 0.23889 0.24215 0.25202 0.26085 Alpha virt. eigenvalues -- 0.26571 0.27251 0.28132 0.29246 0.29982 Alpha virt. eigenvalues -- 0.30039 0.30492 0.31959 0.32481 0.32993 Alpha virt. eigenvalues -- 0.33531 0.34260 0.35442 0.36429 0.37678 Alpha virt. eigenvalues -- 0.38557 0.39077 0.39365 0.40598 0.41764 Alpha virt. eigenvalues -- 0.41974 0.43273 0.44209 0.44679 0.45512 Alpha virt. eigenvalues -- 0.46136 0.47597 0.48112 0.48545 0.51315 Alpha virt. eigenvalues -- 0.53750 0.54490 0.56413 0.57848 0.60306 Alpha virt. eigenvalues -- 0.61468 0.62776 0.64742 0.66743 0.67232 Alpha virt. eigenvalues -- 0.68809 0.69355 0.70714 0.71264 0.72141 Alpha virt. eigenvalues -- 0.73794 0.74942 0.76004 0.76299 0.77533 Alpha virt. eigenvalues -- 0.78395 0.79437 0.80337 0.80620 0.82648 Alpha virt. eigenvalues -- 0.84129 0.84895 0.85550 0.85969 0.86955 Alpha virt. eigenvalues -- 0.88072 0.88906 0.89878 0.90916 0.91485 Alpha virt. eigenvalues -- 0.97218 0.98764 0.99370 1.00196 1.03365 Alpha virt. eigenvalues -- 1.04728 1.06041 1.07692 1.08903 1.11984 Alpha virt. eigenvalues -- 1.15206 1.16217 1.20085 1.22622 1.25180 Alpha virt. eigenvalues -- 1.26664 1.28391 1.30200 1.31614 1.34670 Alpha virt. eigenvalues -- 1.35752 1.37218 1.38703 1.41815 1.42295 Alpha virt. eigenvalues -- 1.42490 1.43930 1.45079 1.47155 1.48065 Alpha virt. eigenvalues -- 1.49533 1.50826 1.51704 1.52715 1.53895 Alpha virt. eigenvalues -- 1.56485 1.57457 1.58278 1.59782 1.61198 Alpha virt. eigenvalues -- 1.64043 1.68864 1.69187 1.75696 1.78392 Alpha virt. eigenvalues -- 1.88427 1.90434 1.91191 1.93904 1.95817 Alpha virt. eigenvalues -- 1.98593 2.00684 2.01166 2.07569 2.08783 Alpha virt. eigenvalues -- 2.10132 2.13198 2.15761 2.21072 2.22721 Alpha virt. eigenvalues -- 2.24948 2.30542 2.30914 2.33173 2.35301 Alpha virt. eigenvalues -- 2.37750 2.38751 2.40594 2.43420 2.45511 Alpha virt. eigenvalues -- 2.46902 2.48377 2.49164 2.51170 2.55166 Alpha virt. eigenvalues -- 2.56013 2.59498 2.62337 2.66239 2.68548 Alpha virt. eigenvalues -- 2.70451 2.72704 2.79146 2.80922 2.84802 Alpha virt. eigenvalues -- 2.88744 2.90530 2.93889 2.97677 2.99154 Alpha virt. eigenvalues -- 2.99820 3.01582 3.03372 3.06048 3.08502 Alpha virt. eigenvalues -- 3.10561 3.14287 3.20122 3.28246 3.32899 Alpha virt. eigenvalues -- 3.39005 3.42372 3.45002 3.45619 3.49365 Alpha virt. eigenvalues -- 3.50498 3.51672 3.52927 3.57404 3.58935 Alpha virt. eigenvalues -- 3.60902 3.63761 3.65267 3.67711 3.68528 Alpha virt. eigenvalues -- 3.71522 3.71985 3.73793 3.74211 3.76276 Alpha virt. eigenvalues -- 3.78289 3.80373 3.81909 3.83188 3.83799 Alpha virt. eigenvalues -- 3.87216 3.88652 3.89435 3.90826 3.93120 Alpha virt. eigenvalues -- 3.94279 4.00999 4.02783 4.06808 4.07714 Alpha virt. eigenvalues -- 4.11160 4.21246 4.25736 4.32071 4.34069 Alpha virt. eigenvalues -- 4.36072 4.38532 4.40022 4.43787 4.50202 Alpha virt. eigenvalues -- 4.57477 4.61732 4.67429 4.70410 4.75815 Alpha virt. eigenvalues -- 5.32400 5.54584 6.22967 7.05091 7.08093 Alpha virt. eigenvalues -- 7.28941 7.45380 7.46966 23.96935 24.05331 Alpha virt. eigenvalues -- 24.09788 24.10483 24.16968 24.23816 24.26614 Alpha virt. eigenvalues -- 50.26702 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.774174 -0.579883 -0.140550 1.355069 0.253247 -1.721775 2 C -0.579883 6.027678 -0.098698 -0.532852 0.215419 0.606788 3 C -0.140550 -0.098698 5.652952 -0.203982 -0.307608 0.374982 4 C 1.355069 -0.532852 -0.203982 8.933602 0.078186 -2.694244 5 C 0.253247 0.215419 -0.307608 0.078186 5.805932 -0.146508 6 C -1.721775 0.606788 0.374982 -2.694244 -0.146508 8.394984 7 C -0.455386 0.027274 0.047707 -0.660004 -0.389786 0.910370 8 H 0.060346 -0.015972 -0.002945 0.025253 0.011118 -0.127806 9 H -0.035955 0.004804 0.000949 0.002024 0.022742 -0.046820 10 H 0.005902 -0.002284 0.002276 -0.010159 -0.011245 -0.034625 11 H 0.099727 -0.047373 0.007755 0.098789 -0.022435 0.235690 12 O -0.090780 0.020035 0.030203 -0.353375 0.460411 0.089344 13 H -0.009885 0.040663 -0.050705 0.442973 -0.068602 -0.020450 14 H -0.138013 0.020325 0.496101 -0.351770 0.046371 0.186116 15 H 0.105820 -0.084931 0.331452 0.085982 -0.016391 -0.103879 16 H -0.064978 0.496912 -0.119334 -0.013482 0.040620 -0.014723 17 H -0.059255 0.344162 0.009163 0.007220 -0.024576 0.047965 18 H 0.537575 -0.078853 -0.028154 0.026894 0.019286 -0.143505 19 H 0.314169 0.007026 0.040719 -0.029637 0.012041 -0.006909 7 8 9 10 11 12 1 C -0.455386 0.060346 -0.035955 0.005902 0.099727 -0.090780 2 C 0.027274 -0.015972 0.004804 -0.002284 -0.047373 0.020035 3 C 0.047707 -0.002945 0.000949 0.002276 0.007755 0.030203 4 C -0.660004 0.025253 0.002024 -0.010159 0.098789 -0.353375 5 C -0.389786 0.011118 0.022742 -0.011245 -0.022435 0.460411 6 C 0.910370 -0.127806 -0.046820 -0.034625 0.235690 0.089344 7 C 5.958478 0.414273 0.404960 0.437444 -0.118762 -0.007953 8 H 0.414273 0.587140 -0.040881 -0.026440 0.009970 -0.006065 9 H 0.404960 -0.040881 0.650104 -0.038112 -0.007921 0.001567 10 H 0.437444 -0.026440 -0.038112 0.567434 -0.006678 -0.006584 11 H -0.118762 0.009970 -0.007921 -0.006678 0.686988 0.001591 12 O -0.007953 -0.006065 0.001567 -0.006584 0.001591 8.451530 13 H -0.006123 0.000012 0.000027 -0.000012 0.000039 -0.009849 14 H 0.020505 -0.000308 0.000018 0.000008 -0.001402 0.011738 15 H -0.003933 0.000010 -0.000002 -0.000004 0.000606 -0.002610 16 H 0.000583 0.000029 0.000081 0.000014 0.002326 0.000070 17 H 0.002419 0.000021 -0.000075 0.000023 -0.000145 0.000356 18 H -0.015820 0.005155 0.000609 -0.000214 0.009839 0.001177 19 H -0.010073 -0.000083 0.004182 -0.000170 -0.010592 -0.001734 13 14 15 16 17 18 1 C -0.009885 -0.138013 0.105820 -0.064978 -0.059255 0.537575 2 C 0.040663 0.020325 -0.084931 0.496912 0.344162 -0.078853 3 C -0.050705 0.496101 0.331452 -0.119334 0.009163 -0.028154 4 C 0.442973 -0.351770 0.085982 -0.013482 0.007220 0.026894 5 C -0.068602 0.046371 -0.016391 0.040620 -0.024576 0.019286 6 C -0.020450 0.186116 -0.103879 -0.014723 0.047965 -0.143505 7 C -0.006123 0.020505 -0.003933 0.000583 0.002419 -0.015820 8 H 0.000012 -0.000308 0.000010 0.000029 0.000021 0.005155 9 H 0.000027 0.000018 -0.000002 0.000081 -0.000075 0.000609 10 H -0.000012 0.000008 -0.000004 0.000014 0.000023 -0.000214 11 H 0.000039 -0.001402 0.000606 0.002326 -0.000145 0.009839 12 O -0.009849 0.011738 -0.002610 0.000070 0.000356 0.001177 13 H 0.678331 -0.005699 -0.006213 0.000004 -0.000672 -0.000032 14 H -0.005699 0.729117 -0.066797 0.010342 -0.006939 0.002397 15 H -0.006213 -0.066797 0.730454 -0.005084 -0.007627 0.000274 16 H 0.000004 0.010342 -0.005084 0.637270 -0.048468 0.009619 17 H -0.000672 -0.006939 -0.007627 -0.048468 0.698999 -0.007745 18 H -0.000032 0.002397 0.000274 0.009619 -0.007745 0.633210 19 H 0.000130 -0.000211 -0.000741 -0.007331 -0.006653 -0.046828 19 1 C 0.314169 2 C 0.007026 3 C 0.040719 4 C -0.029637 5 C 0.012041 6 C -0.006909 7 C -0.010073 8 H -0.000083 9 H 0.004182 10 H -0.000170 11 H -0.010592 12 O -0.001734 13 H 0.000130 14 H -0.000211 15 H -0.000741 16 H -0.007331 17 H -0.006653 18 H -0.046828 19 H 0.686178 Mulliken charges: 1 1 C -0.209572 2 C -0.370241 3 C -0.042284 4 C -0.206489 5 C 0.021777 6 C 0.215005 7 C -0.556173 8 H 0.107173 9 H 0.077700 10 H 0.123424 11 H 0.061988 12 O -0.589075 13 H 0.016064 14 H 0.048101 15 H 0.043615 16 H 0.075530 17 H 0.051826 18 H 0.075116 19 H 0.056517 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.077940 2 C -0.242886 3 C 0.049432 4 C -0.190425 5 C 0.021777 6 C 0.276992 7 C -0.247876 12 O -0.589075 Electronic spatial extent (au): = 1012.2244 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2253 Y= -5.8101 Z= 1.0280 Tot= 5.9046 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.6673 YY= -71.0893 ZZ= -59.5640 XY= -1.9778 XZ= -3.3721 YZ= 2.2723 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2271 YY= -4.6491 ZZ= 6.8762 XY= -1.9778 XZ= -3.3721 YZ= 2.2723 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.5391 YYY= -18.9478 ZZZ= 10.3168 XYY= -3.0162 XXY= -6.5538 XXZ= -0.6739 XZZ= 10.3067 YZZ= -6.7585 YYZ= 2.9021 XYZ= -6.5835 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -890.5333 YYYY= -621.0926 ZZZZ= -165.6439 XXXY= 14.7438 XXXZ= -4.5933 YYYX= -1.5856 YYYZ= 14.6582 ZZZX= -8.5279 ZZZY= 19.3455 XXYY= -264.7208 XXZZ= -173.6760 YYZZ= -132.2328 XXYZ= 4.3312 YYXZ= -13.7924 ZZXY= 12.8412 N-N= 3.767875253135D+02 E-N=-1.575909428052D+03 KE= 3.469350837732D+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 -0.007586243 -0.002004665 0.001154161 2 6 -0.005912552 -0.007048762 0.008369601 3 6 0.000959796 0.013648376 0.009329454 4 6 -0.000117835 -0.013201096 -0.043810783 5 6 -0.008755745 -0.007180331 0.096749345 6 6 -0.013834122 0.006941725 -0.010819831 7 6 0.000108409 0.002791064 -0.010371070 8 1 -0.004625127 0.010845375 0.003892972 9 1 0.008742764 -0.000585708 0.004791208 10 1 -0.003909374 -0.012583232 0.005630121 11 1 0.003207598 -0.011029620 -0.003934275 12 8 0.036409973 0.014469889 -0.046089150 13 1 -0.010767036 0.003602100 -0.006406132 14 1 -0.006939106 -0.001310732 0.004964325 15 1 -0.001974996 -0.003519476 -0.009422961 16 1 0.006722312 -0.008881030 -0.003984533 17 1 0.002795225 0.007440272 -0.004452647 18 1 -0.004351370 0.008948906 0.002957702 19 1 0.009827428 -0.001343056 0.001452494 ------------------------------------------------------------------- Cartesian Forces: Max 0.096749345 RMS 0.017568314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057324219 RMS 0.008680859 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00283 0.00484 0.00516 0.00564 0.01011 Eigenvalues --- 0.01951 0.02648 0.03326 0.03799 0.04381 Eigenvalues --- 0.04602 0.04863 0.05284 0.05391 0.05454 Eigenvalues --- 0.05950 0.06383 0.07324 0.08007 0.08111 Eigenvalues --- 0.08732 0.09022 0.10229 0.12184 0.14008 Eigenvalues --- 0.16000 0.16000 0.16000 0.16549 0.18285 Eigenvalues --- 0.21548 0.24966 0.27563 0.27905 0.28214 Eigenvalues --- 0.28830 0.28929 0.29706 0.30066 0.31859 Eigenvalues --- 0.31901 0.31906 0.31935 0.31938 0.31963 Eigenvalues --- 0.31988 0.31995 0.32118 0.32142 0.32156 Eigenvalues --- 0.99890 RFO step: Lambda=-2.27045631D-02 EMin= 2.82879818D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04619470 RMS(Int)= 0.00245595 Iteration 2 RMS(Cart)= 0.00242919 RMS(Int)= 0.00086714 Iteration 3 RMS(Cart)= 0.00000570 RMS(Int)= 0.00086712 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00086712 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90226 -0.00394 0.00000 -0.01049 -0.01071 2.89155 R2 2.90604 0.00090 0.00000 -0.00029 -0.00068 2.90536 R3 2.10865 -0.01037 0.00000 -0.03027 -0.03027 2.07839 R4 2.10964 -0.00975 0.00000 -0.02852 -0.02852 2.08112 R5 2.90055 -0.00481 0.00000 -0.01626 -0.01602 2.88453 R6 2.10911 -0.01177 0.00000 -0.03439 -0.03439 2.07473 R7 2.11026 -0.00885 0.00000 -0.02590 -0.02590 2.08435 R8 2.89802 0.00129 0.00000 0.00730 0.00771 2.90573 R9 2.10958 -0.00348 0.00000 -0.01018 -0.01018 2.09940 R10 2.11016 -0.00943 0.00000 -0.02759 -0.02759 2.08257 R11 2.87032 -0.04178 0.00000 -0.12929 -0.12907 2.74125 R12 2.10853 -0.01236 0.00000 -0.03607 -0.03607 2.07246 R13 2.87845 0.01524 0.00000 0.04755 0.04731 2.92576 R14 2.28683 0.05732 0.00000 0.05611 0.05611 2.34294 R15 2.90360 -0.00395 0.00000 -0.01269 -0.01269 2.89091 R16 2.11102 -0.01185 0.00000 -0.03473 -0.03473 2.07629 R17 2.10560 -0.01231 0.00000 -0.03577 -0.03577 2.06983 R18 2.10584 -0.00988 0.00000 -0.02872 -0.02872 2.07712 R19 2.10629 -0.01406 0.00000 -0.04090 -0.04090 2.06540 A1 1.94868 -0.00332 0.00000 0.00080 0.00125 1.94992 A2 1.90635 0.00102 0.00000 0.00389 0.00354 1.90990 A3 1.91200 0.00219 0.00000 0.00853 0.00860 1.92060 A4 1.90774 0.00172 0.00000 -0.00057 -0.00116 1.90658 A5 1.91754 -0.00040 0.00000 -0.00511 -0.00482 1.91273 A6 1.86980 -0.00111 0.00000 -0.00787 -0.00783 1.86197 A7 1.93593 -0.00232 0.00000 -0.00919 -0.01017 1.92576 A8 1.91290 -0.00188 0.00000 -0.01373 -0.01312 1.89978 A9 1.91691 0.00228 0.00000 0.00838 0.00812 1.92503 A10 1.91232 0.00092 0.00000 -0.00805 -0.00850 1.90382 A11 1.91614 0.00131 0.00000 0.02052 0.02126 1.93739 A12 1.86842 -0.00023 0.00000 0.00240 0.00235 1.87077 A13 1.93609 -0.00002 0.00000 0.01271 0.01180 1.94789 A14 1.90873 -0.00314 0.00000 -0.03987 -0.04003 1.86870 A15 1.92119 -0.00252 0.00000 -0.01439 -0.01460 1.90659 A16 1.90872 0.00262 0.00000 0.03311 0.03407 1.94280 A17 1.91815 0.00443 0.00000 0.03032 0.03007 1.94822 A18 1.86970 -0.00142 0.00000 -0.02316 -0.02459 1.84512 A19 1.93819 0.01208 0.00000 0.07718 0.07695 2.01514 A20 1.92486 0.00323 0.00000 0.04365 0.04225 1.96711 A21 1.92046 -0.00760 0.00000 -0.01540 -0.01973 1.90072 A22 2.02328 -0.00452 0.00000 -0.01807 -0.01943 2.00385 A23 2.11897 0.02295 0.00000 0.08393 0.08348 2.20245 A24 2.13994 -0.01847 0.00000 -0.06831 -0.06806 2.07187 A25 1.92367 0.00212 0.00000 0.01769 0.01637 1.94004 A26 1.93910 0.00213 0.00000 0.01141 0.01133 1.95044 A27 1.89597 -0.00325 0.00000 -0.02972 -0.02896 1.86702 A28 1.97078 -0.00269 0.00000 -0.00799 -0.00732 1.96346 A29 1.84310 0.00108 0.00000 0.00963 0.00986 1.85296 A30 1.88700 0.00042 0.00000 -0.00303 -0.00335 1.88365 A31 1.94094 0.00033 0.00000 -0.00128 -0.00130 1.93963 A32 1.93821 -0.00117 0.00000 -0.00261 -0.00261 1.93560 A33 1.94545 -0.00034 0.00000 -0.00263 -0.00265 1.94280 A34 1.87967 0.00068 0.00000 0.00515 0.00515 1.88482 A35 1.88542 -0.00120 0.00000 -0.01364 -0.01368 1.87173 A36 1.87111 0.00178 0.00000 0.01553 0.01553 1.88665 D1 -1.00726 -0.00055 0.00000 -0.00014 0.00081 -1.00645 D2 1.10658 -0.00214 0.00000 -0.02523 -0.02448 1.08210 D3 -3.12856 -0.00220 0.00000 -0.02549 -0.02467 3.12995 D4 1.10471 0.00015 0.00000 0.00228 0.00256 1.10727 D5 -3.06463 -0.00144 0.00000 -0.02281 -0.02274 -3.08737 D6 -1.01658 -0.00150 0.00000 -0.02307 -0.02293 -1.03951 D7 -3.13543 0.00066 0.00000 -0.00008 0.00012 -3.13532 D8 -1.02159 -0.00093 0.00000 -0.02517 -0.02517 -1.04677 D9 1.02646 -0.00099 0.00000 -0.02543 -0.02537 1.00109 D10 0.91831 0.00048 0.00000 0.00915 0.00837 0.92668 D11 3.11637 0.00011 0.00000 0.02029 0.01983 3.13620 D12 -1.09325 -0.00013 0.00000 0.00478 0.00435 -1.08890 D13 -1.19286 0.00018 0.00000 0.00413 0.00390 -1.18896 D14 1.00520 -0.00018 0.00000 0.01527 0.01535 1.02055 D15 3.07877 -0.00043 0.00000 -0.00024 -0.00013 3.07864 D16 3.04329 0.00074 0.00000 0.01696 0.01679 3.06007 D17 -1.04184 0.00038 0.00000 0.02811 0.02824 -1.01360 D18 1.03173 0.00013 0.00000 0.01260 0.01276 1.04449 D19 1.00353 -0.00494 0.00000 -0.05983 -0.05880 0.94473 D20 -1.10318 -0.00614 0.00000 -0.08308 -0.08215 -1.18533 D21 3.13036 -0.00107 0.00000 -0.02282 -0.02279 3.10756 D22 -1.11065 -0.00170 0.00000 -0.03141 -0.03073 -1.14138 D23 3.06582 -0.00289 0.00000 -0.05466 -0.05407 3.01175 D24 1.01617 0.00217 0.00000 0.00560 0.00528 1.02145 D25 3.12528 -0.00272 0.00000 -0.04161 -0.04101 3.08428 D26 1.01857 -0.00392 0.00000 -0.06486 -0.06435 0.95422 D27 -1.03108 0.00115 0.00000 -0.00460 -0.00500 -1.03607 D28 -0.92575 0.00032 0.00000 0.06093 0.06244 -0.86331 D29 -3.05942 -0.00047 0.00000 -0.00205 -0.00351 -3.06293 D30 1.18097 -0.00189 0.00000 0.04100 0.04251 1.22348 D31 -0.95269 -0.00268 0.00000 -0.02198 -0.02345 -0.97614 D32 -3.05435 0.00051 0.00000 0.05009 0.05187 -3.00248 D33 1.09517 -0.00028 0.00000 -0.01289 -0.01408 1.08109 D34 0.88913 -0.00569 0.00000 -0.08699 -0.08614 0.80299 D35 -2.29927 -0.00706 0.00000 -0.14638 -0.14887 -2.44814 D36 3.02535 0.00134 0.00000 0.00992 0.01076 3.03611 D37 -0.16305 -0.00003 0.00000 -0.04948 -0.05197 -0.21502 D38 -0.87876 0.00337 0.00000 0.05188 0.05213 -0.82663 D39 -3.05881 0.00093 0.00000 0.02915 0.02986 -3.02896 D40 1.16589 0.00120 0.00000 0.03111 0.03174 1.19763 D41 2.31026 0.00354 0.00000 0.10755 0.10547 2.41573 D42 0.13021 0.00110 0.00000 0.08483 0.08319 0.21340 D43 -1.92827 0.00137 0.00000 0.08679 0.08508 -1.84320 D44 -1.09052 -0.00216 0.00000 -0.02428 -0.02366 -1.11418 D45 1.00241 -0.00187 0.00000 -0.02037 -0.01976 0.98265 D46 3.08754 -0.00063 0.00000 -0.00424 -0.00364 3.08390 D47 1.08112 0.00026 0.00000 0.00194 0.00141 1.08253 D48 -3.10913 0.00055 0.00000 0.00585 0.00531 -3.10383 D49 -1.02400 0.00179 0.00000 0.02198 0.02143 -1.00257 D50 3.11371 0.00030 0.00000 0.00725 0.00720 3.12091 D51 -1.07654 0.00060 0.00000 0.01116 0.01109 -1.06545 D52 1.00859 0.00183 0.00000 0.02729 0.02721 1.03580 Item Value Threshold Converged? Maximum Force 0.057324 0.000450 NO RMS Force 0.008681 0.000300 NO Maximum Displacement 0.241090 0.001800 NO RMS Displacement 0.045549 0.001200 NO Predicted change in Energy=-1.317946D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006520 -0.013023 0.011689 2 6 0 -0.008154 -0.005096 1.541740 3 6 0 1.417958 0.000838 2.085939 4 6 0 2.243084 1.158069 1.499136 5 6 0 2.192071 1.290986 0.055534 6 6 0 0.773243 1.192513 -0.556263 7 6 0 0.794823 1.181171 -2.085871 8 1 0 1.337804 0.309478 -2.466688 9 1 0 -0.225974 1.149461 -2.492236 10 1 0 1.290769 2.070582 -2.482797 11 1 0 0.237077 2.095165 -0.232313 12 8 0 3.142335 1.578125 -0.687252 13 1 0 3.292477 1.133434 1.816811 14 1 0 1.867119 -0.983603 1.834246 15 1 0 1.386405 0.041895 3.186770 16 1 0 -0.527736 0.898420 1.886809 17 1 0 -0.573366 -0.871955 1.923426 18 1 0 0.475767 -0.941630 -0.344868 19 1 0 -1.024388 -0.010787 -0.375660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530142 0.000000 3 C 2.508956 1.526428 0.000000 4 C 2.930217 2.534332 1.537646 0.000000 5 C 2.545386 2.954593 2.527108 1.450605 0.000000 6 C 1.537449 2.538989 2.969339 2.527110 1.548246 7 C 2.539149 3.900200 4.380124 3.866558 2.559293 8 H 2.831727 4.240053 4.563781 4.155406 2.838087 9 H 2.770390 4.201596 4.998153 4.693333 3.515409 10 H 3.494733 4.710895 5.017306 4.194684 2.804147 11 H 2.134748 2.760163 3.339907 2.810717 2.133439 12 O 3.585192 4.171399 3.626555 2.401123 1.239831 13 H 3.920502 3.502296 2.206587 1.096699 2.082742 14 H 2.779491 2.135341 1.110954 2.200093 2.905712 15 H 3.462403 2.157111 1.102049 2.197237 3.466116 16 H 2.152262 1.097898 2.151983 2.809832 3.302276 17 H 2.174573 1.102993 2.180263 3.497629 3.976804 18 H 1.099835 2.161149 2.772146 3.306433 2.844397 19 H 1.101279 2.170066 3.467659 3.944295 3.496591 6 7 8 9 10 6 C 0.000000 7 C 1.529803 0.000000 8 H 2.179038 1.095308 0.000000 9 H 2.179055 1.099165 1.775281 0.000000 10 H 2.179534 1.092961 1.761805 1.774559 0.000000 11 H 1.098726 2.140594 3.064753 2.493196 2.485065 12 O 2.403841 2.761254 2.834112 3.845416 2.625793 13 H 3.461432 4.633734 4.779960 5.563060 4.834430 14 H 3.412708 4.604713 4.522197 5.258274 5.319500 15 H 3.963608 5.426663 5.659996 6.006461 6.022350 16 H 2.783458 4.196582 4.772843 4.396603 4.875898 17 H 3.496318 4.707624 4.931679 4.868765 5.616789 18 H 2.165121 2.763906 2.609694 3.078358 3.782643 19 H 2.170720 2.766788 3.170949 2.542348 3.759265 11 12 13 14 15 11 H 0.000000 12 O 2.985770 0.000000 13 H 3.802540 2.547671 0.000000 14 H 4.050496 3.813998 2.552213 0.000000 15 H 4.150542 4.522316 2.588697 1.764101 0.000000 16 H 2.551042 4.534006 3.828075 3.046326 2.467280 17 H 3.756039 5.159938 4.356339 2.444665 2.504369 18 H 3.048241 3.684695 4.112494 2.585761 3.777440 19 H 2.459040 4.470270 4.975087 3.767077 4.301814 16 17 18 19 16 H 0.000000 17 H 1.771342 0.000000 18 H 3.061566 2.500138 0.000000 19 H 2.488390 2.496162 1.765753 0.000000 Stoichiometry C7H11O(1-) Framework group C1[X(C7H11O)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.340343 -1.425329 0.263428 2 6 0 -1.742318 -0.976616 -0.154251 3 6 0 -1.969180 0.482741 0.231486 4 6 0 -0.866932 1.395117 -0.331520 5 6 0 0.493125 0.954141 -0.086490 6 6 0 0.750638 -0.546098 -0.369392 7 6 0 2.152308 -0.989415 0.053795 8 1 0 2.296224 -0.867160 1.132702 9 1 0 2.320423 -2.047132 -0.193459 10 1 0 2.923774 -0.397372 -0.445093 11 1 0 0.671048 -0.670161 -1.458187 12 8 0 1.454817 1.677625 0.211674 13 1 0 -0.968263 2.435586 0.000000 14 1 0 -2.001126 0.525536 1.341156 15 1 0 -2.969354 0.796911 -0.108307 16 1 0 -1.837819 -1.079030 -1.243182 17 1 0 -2.504958 -1.629468 0.302649 18 1 0 -0.252692 -1.379413 1.358804 19 1 0 -0.179582 -2.476538 -0.022809 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9519074 2.0124409 1.2852332 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 282 symmetry adapted basis functions of A symmetry. 282 basis functions, 424 primitive gaussians, 298 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 377.5307901395 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 282 RedAO= T EigKep= 1.53D-05 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199222/Gau-1654404.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999283 -0.001850 0.000812 0.037814 Ang= -4.34 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) = -348.701561527 A.U. after 15 cycles NFock= 15 Conv=0.17D-08 -V/T= 2.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002793067 0.002050538 0.000057051 2 6 -0.001899355 -0.001611651 0.000610467 3 6 0.001545483 0.009079816 0.001752627 4 6 0.005812974 -0.017428988 -0.028312100 5 6 -0.011772110 0.000060554 0.043906669 6 6 -0.004754981 -0.001767495 -0.005806367 7 6 -0.001796564 -0.000006067 -0.001721993 8 1 0.000105699 0.000765081 0.000171283 9 1 0.000282175 -0.000444579 0.000704310 10 1 0.000697571 -0.001713959 0.001333079 11 1 0.000384333 -0.000116969 -0.001084484 12 8 0.014663654 0.008796205 -0.015013792 13 1 -0.001992788 0.002190035 0.003551534 14 1 -0.000330958 -0.000449539 0.002519506 15 1 0.000117604 0.000369838 -0.001410271 16 1 -0.000006757 -0.000359698 0.000092943 17 1 0.000903523 0.001153619 -0.001141395 18 1 0.000032743 0.000462454 0.000303221 19 1 0.000800820 -0.001029195 -0.000512288 ------------------------------------------------------------------- Cartesian Forces: Max 0.043906669 RMS 0.008313415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022270927 RMS 0.003495312 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.57D-02 DEPred=-1.32D-02 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 4.01D-01 DXNew= 5.0454D-01 1.2029D+00 Trust test= 1.19D+00 RLast= 4.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00283 0.00504 0.00532 0.00551 0.00850 Eigenvalues --- 0.01518 0.02534 0.03085 0.03719 0.04234 Eigenvalues --- 0.04667 0.04916 0.05328 0.05428 0.05456 Eigenvalues --- 0.05979 0.06327 0.07397 0.07927 0.08143 Eigenvalues --- 0.09129 0.09231 0.10974 0.12339 0.14216 Eigenvalues --- 0.15945 0.16000 0.16006 0.16844 0.18800 Eigenvalues --- 0.20579 0.21890 0.26259 0.27634 0.28155 Eigenvalues --- 0.28487 0.28844 0.29269 0.29767 0.31872 Eigenvalues --- 0.31900 0.31909 0.31937 0.31943 0.31975 Eigenvalues --- 0.31991 0.32071 0.32130 0.32149 0.35456 Eigenvalues --- 0.92865 RFO step: Lambda=-7.91177189D-03 EMin= 2.82832516D-03 Quartic linear search produced a step of 0.52402. Iteration 1 RMS(Cart)= 0.05568666 RMS(Int)= 0.00573625 Iteration 2 RMS(Cart)= 0.00724636 RMS(Int)= 0.00327893 Iteration 3 RMS(Cart)= 0.00004336 RMS(Int)= 0.00327871 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.00327871 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89155 0.00033 -0.00561 0.00027 -0.00448 2.88707 R2 2.90536 0.00007 -0.00036 -0.00096 -0.00372 2.90164 R3 2.07839 -0.00048 -0.01586 0.00607 -0.00979 2.06860 R4 2.08112 -0.00057 -0.01494 0.00516 -0.00978 2.07134 R5 2.88453 0.00252 -0.00839 0.01116 0.00363 2.88816 R6 2.07473 -0.00026 -0.01802 0.00814 -0.00989 2.06484 R7 2.08435 -0.00176 -0.01357 -0.00091 -0.01448 2.06987 R8 2.90573 -0.00564 0.00404 -0.02839 -0.02222 2.88351 R9 2.09940 -0.00031 -0.00534 0.00139 -0.00395 2.09545 R10 2.08257 -0.00140 -0.01446 0.00119 -0.01327 2.06930 R11 2.74125 -0.02193 -0.06763 -0.06348 -0.13130 2.60994 R12 2.07246 -0.00093 -0.01890 0.00562 -0.01328 2.05918 R13 2.92576 0.00781 0.02479 0.02971 0.05325 2.97901 R14 2.34294 0.02227 0.02940 0.01897 0.04837 2.39131 R15 2.89091 -0.00049 -0.00665 0.00108 -0.00557 2.88534 R16 2.07629 -0.00060 -0.01820 0.00670 -0.01149 2.06480 R17 2.06983 -0.00062 -0.01874 0.00693 -0.01181 2.05802 R18 2.07712 -0.00051 -0.01505 0.00550 -0.00954 2.06758 R19 2.06540 -0.00156 -0.02143 0.00410 -0.01733 2.04807 A1 1.94992 -0.00349 0.00065 -0.01218 -0.01172 1.93820 A2 1.90990 0.00050 0.00186 -0.00216 -0.00067 1.90922 A3 1.92060 0.00180 0.00451 0.00709 0.01208 1.93269 A4 1.90658 0.00149 -0.00061 0.00625 0.00373 1.91031 A5 1.91273 0.00064 -0.00252 0.00252 0.00201 1.91474 A6 1.86197 -0.00081 -0.00410 -0.00098 -0.00513 1.85683 A7 1.92576 -0.00065 -0.00533 -0.00282 -0.01254 1.91322 A8 1.89978 -0.00087 -0.00688 0.00079 -0.00242 1.89736 A9 1.92503 0.00102 0.00425 0.00041 0.00355 1.92858 A10 1.90382 0.00094 -0.00446 0.01445 0.00900 1.91281 A11 1.93739 -0.00036 0.01114 -0.01243 0.00211 1.93951 A12 1.87077 -0.00007 0.00123 0.00014 0.00070 1.87147 A13 1.94789 0.00031 0.00618 0.01137 0.01390 1.96179 A14 1.86870 -0.00001 -0.02098 0.01214 -0.00995 1.85875 A15 1.90659 0.00005 -0.00765 0.00483 -0.00020 1.90639 A16 1.94280 -0.00010 0.01785 -0.00825 0.01310 1.95590 A17 1.94822 0.00032 0.01576 -0.01445 0.00001 1.94823 A18 1.84512 -0.00063 -0.01288 -0.00534 -0.01939 1.82573 A19 2.01514 0.00569 0.04032 0.07516 0.10226 2.11741 A20 1.96711 -0.00061 0.02214 0.02976 0.03590 2.00302 A21 1.90072 0.00104 -0.01034 0.08560 0.06056 1.96128 A22 2.00385 0.00186 -0.01018 0.04360 0.02494 2.02879 A23 2.20245 0.00240 0.04374 -0.01959 0.02675 2.22920 A24 2.07187 -0.00416 -0.03567 -0.01418 -0.04720 2.02467 A25 1.94004 -0.00040 0.00858 0.01544 0.01772 1.95775 A26 1.95044 0.00025 0.00594 -0.00790 -0.00007 1.95037 A27 1.86702 -0.00046 -0.01517 -0.00085 -0.01434 1.85267 A28 1.96346 0.00073 -0.00384 0.00228 0.00148 1.96494 A29 1.85296 -0.00023 0.00517 -0.00972 -0.00356 1.84940 A30 1.88365 0.00004 -0.00175 -0.00005 -0.00329 1.88037 A31 1.93963 0.00016 -0.00068 -0.00040 -0.00114 1.93849 A32 1.93560 -0.00036 -0.00137 0.00058 -0.00077 1.93483 A33 1.94280 -0.00107 -0.00139 -0.00923 -0.01067 1.93213 A34 1.88482 0.00025 0.00270 0.00186 0.00456 1.88939 A35 1.87173 -0.00014 -0.00717 -0.00239 -0.00967 1.86206 A36 1.88665 0.00124 0.00814 0.01008 0.01823 1.90488 D1 -1.00645 -0.00076 0.00042 -0.04759 -0.04320 -1.04966 D2 1.08210 -0.00054 -0.01283 -0.03109 -0.04121 1.04089 D3 3.12995 -0.00056 -0.01293 -0.03022 -0.03976 3.09020 D4 1.10727 -0.00083 0.00134 -0.04913 -0.04656 1.06071 D5 -3.08737 -0.00061 -0.01191 -0.03263 -0.04457 -3.13193 D6 -1.03951 -0.00063 -0.01202 -0.03176 -0.04311 -1.08262 D7 -3.13532 -0.00047 0.00006 -0.04747 -0.04615 3.10172 D8 -1.04677 -0.00025 -0.01319 -0.03098 -0.04416 -1.09092 D9 1.00109 -0.00026 -0.01329 -0.03011 -0.04270 0.95839 D10 0.92668 -0.00101 0.00439 -0.01926 -0.01737 0.90931 D11 3.13620 -0.00016 0.01039 -0.01027 -0.00128 3.13492 D12 -1.08890 -0.00026 0.00228 -0.01525 -0.01396 -1.10286 D13 -1.18896 -0.00038 0.00204 -0.01287 -0.01146 -1.20042 D14 1.02055 0.00047 0.00804 -0.00389 0.00464 1.02519 D15 3.07864 0.00037 -0.00007 -0.00886 -0.00804 3.07060 D16 3.06007 -0.00062 0.00880 -0.01670 -0.00856 3.05152 D17 -1.01360 0.00023 0.01480 -0.00771 0.00754 -1.00606 D18 1.04449 0.00013 0.00669 -0.01269 -0.00514 1.03935 D19 0.94473 -0.00170 -0.03081 -0.02149 -0.04817 0.89657 D20 -1.18533 -0.00175 -0.04305 -0.02624 -0.06631 -1.25164 D21 3.10756 -0.00104 -0.01194 -0.02868 -0.03862 3.06894 D22 -1.14138 -0.00082 -0.01610 -0.02974 -0.04311 -1.18449 D23 3.01175 -0.00088 -0.02833 -0.03448 -0.06126 2.95048 D24 1.02145 -0.00016 0.00277 -0.03693 -0.03357 0.98789 D25 3.08428 -0.00110 -0.02149 -0.03143 -0.05087 3.03341 D26 0.95422 -0.00115 -0.03372 -0.03618 -0.06902 0.88520 D27 -1.03607 -0.00044 -0.00262 -0.03863 -0.04133 -1.07740 D28 -0.86331 0.00343 0.03272 0.14463 0.18281 -0.68050 D29 -3.06293 -0.00241 -0.00184 -0.06709 -0.06935 -3.13228 D30 1.22348 0.00356 0.02228 0.16211 0.18873 1.41221 D31 -0.97614 -0.00228 -0.01229 -0.04961 -0.06343 -1.03957 D32 -3.00248 0.00291 0.02718 0.14059 0.17288 -2.82959 D33 1.08109 -0.00293 -0.00738 -0.07113 -0.07928 1.00181 D34 0.80299 -0.00485 -0.04514 -0.20844 -0.25681 0.54618 D35 -2.44814 -0.00408 -0.07801 -0.10187 -0.18386 -2.63201 D36 3.03611 -0.00018 0.00564 -0.03260 -0.02335 3.01276 D37 -0.21502 0.00059 -0.02723 0.07398 0.04960 -0.16543 D38 -0.82663 0.00288 0.02732 0.15020 0.17666 -0.64997 D39 -3.02896 0.00229 0.01565 0.14668 0.16117 -2.86778 D40 1.19763 0.00199 0.01663 0.15153 0.16656 1.36419 D41 2.41573 0.00176 0.05527 0.05288 0.10809 2.52382 D42 0.21340 0.00118 0.04360 0.04936 0.09261 0.30601 D43 -1.84320 0.00088 0.04458 0.05421 0.09799 -1.74520 D44 -1.11418 -0.00043 -0.01240 -0.00119 -0.01137 -1.12555 D45 0.98265 -0.00025 -0.01036 0.00128 -0.00689 0.97576 D46 3.08390 0.00036 -0.00191 0.00823 0.00847 3.09238 D47 1.08253 -0.00019 0.00074 0.01499 0.01366 1.09620 D48 -3.10383 -0.00001 0.00278 0.01746 0.01815 -3.08568 D49 -1.00257 0.00060 0.01123 0.02441 0.03351 -0.96907 D50 3.12091 -0.00003 0.00377 0.00438 0.00809 3.12900 D51 -1.06545 0.00015 0.00581 0.00685 0.01257 -1.05288 D52 1.03580 0.00075 0.01426 0.01380 0.02793 1.06374 Item Value Threshold Converged? Maximum Force 0.022271 0.000450 NO RMS Force 0.003495 0.000300 NO Maximum Displacement 0.371522 0.001800 NO RMS Displacement 0.058605 0.001200 NO Predicted change in Energy=-8.563998D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004772 -0.019308 0.014613 2 6 0 -0.015793 0.012543 1.541914 3 6 0 1.416166 -0.018583 2.075175 4 6 0 2.300075 1.045030 1.430373 5 6 0 2.193917 1.348943 0.087292 6 6 0 0.761737 1.190451 -0.552128 7 6 0 0.800073 1.169517 -2.078358 8 1 0 1.364652 0.313040 -2.444067 9 1 0 -0.211104 1.115668 -2.492732 10 1 0 1.294422 2.054677 -2.461387 11 1 0 0.196309 2.073685 -0.245437 12 8 0 3.102007 1.774726 -0.684325 13 1 0 3.333256 1.051148 1.776612 14 1 0 1.797781 -1.043676 1.893137 15 1 0 1.397104 0.079385 3.165647 16 1 0 -0.507893 0.932464 1.866729 17 1 0 -0.601802 -0.825116 1.935191 18 1 0 0.487117 -0.942077 -0.323191 19 1 0 -1.014963 -0.038473 -0.386906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527771 0.000000 3 C 2.497589 1.528346 0.000000 4 C 2.899242 2.538053 1.525889 0.000000 5 C 2.582586 2.963901 2.535095 1.381123 0.000000 6 C 1.535483 2.525279 2.965260 2.513552 1.576426 7 C 2.535022 3.887235 4.363828 3.817944 2.581673 8 H 2.829282 4.228944 4.531686 4.052420 2.858068 9 H 2.760716 4.187291 4.979991 4.658516 3.534837 10 H 3.477814 4.681175 4.989351 4.144457 2.793370 11 H 2.117766 2.736406 3.354233 2.879636 2.150906 12 O 3.646907 4.216883 3.697683 2.376446 1.265429 13 H 3.915268 3.514244 2.215559 1.089671 2.059267 14 H 2.791606 2.127911 1.108866 2.197530 3.023677 15 H 3.446351 2.153428 1.095029 2.181514 3.423881 16 H 2.144534 1.092667 2.156372 2.843899 3.261844 17 H 2.169304 1.095329 2.177678 3.489008 3.994660 18 H 1.094656 2.154724 2.732789 3.210981 2.886250 19 H 1.096104 2.172853 3.460148 3.932678 3.527988 6 7 8 9 10 6 C 0.000000 7 C 1.526855 0.000000 8 H 2.170896 1.089057 0.000000 9 H 2.172086 1.094114 1.769064 0.000000 10 H 2.162385 1.083790 1.743138 1.774635 0.000000 11 H 1.092643 2.131115 3.049405 2.476715 2.473187 12 O 2.415723 2.758352 2.872564 3.831632 2.550232 13 H 3.472053 4.614307 4.715330 5.549230 4.808800 14 H 3.470451 4.654720 4.565043 5.285285 5.367964 15 H 3.931922 5.389287 5.614671 5.973062 5.964548 16 H 2.743972 4.163013 4.740577 4.373391 4.820818 17 H 3.479728 4.695997 4.933583 4.850340 5.587376 18 H 2.162292 2.763581 2.616008 3.070625 3.768840 19 H 2.166614 2.759457 3.165128 2.532338 3.744063 11 12 13 14 15 11 H 0.000000 12 O 2.953824 0.000000 13 H 3.869716 2.575510 0.000000 14 H 4.105624 4.035802 2.599913 0.000000 15 H 4.129725 4.539070 2.573408 1.743871 0.000000 16 H 2.501905 4.499850 3.844038 3.036768 2.458443 17 H 3.714184 5.228694 4.362361 2.409883 2.515505 18 H 3.030748 3.788019 4.059880 2.576873 3.747459 19 H 2.438935 4.508391 4.977458 3.757733 4.295647 16 17 18 19 16 H 0.000000 17 H 1.761418 0.000000 18 H 3.049541 2.509924 0.000000 19 H 2.505735 2.486291 1.754082 0.000000 Stoichiometry C7H11O(1-) Framework group C1[X(C7H11O)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.414590 -1.420553 0.248280 2 6 0 -1.777517 -0.909948 -0.216260 3 6 0 -1.960462 0.541029 0.227630 4 6 0 -0.782231 1.424397 -0.172083 5 6 0 0.517436 0.962236 -0.102997 6 6 0 0.722588 -0.580926 -0.351355 7 6 0 2.092576 -1.072081 0.110366 8 1 0 2.212267 -0.944694 1.185304 9 1 0 2.226497 -2.131895 -0.126160 10 1 0 2.883443 -0.500116 -0.360789 11 1 0 0.665988 -0.721265 -1.433469 12 8 0 1.569046 1.636114 0.100261 13 1 0 -0.868654 2.466617 0.134007 14 1 0 -2.109862 0.517831 1.326140 15 1 0 -2.905543 0.923849 -0.171568 16 1 0 -1.820500 -0.967830 -1.306546 17 1 0 -2.578981 -1.546282 0.174228 18 1 0 -0.363141 -1.376641 1.340844 19 1 0 -0.280689 -2.473416 -0.025571 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9583936 2.0099394 1.2766573 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 282 symmetry adapted basis functions of A symmetry. 282 basis functions, 424 primitive gaussians, 298 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 377.7593570799 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 282 RedAO= T EigKep= 1.29D-05 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199222/Gau-1654404.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999785 -0.001538 0.002809 0.020505 Ang= -2.38 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) = -348.709379990 A.U. after 14 cycles NFock= 14 Conv=0.93D-08 -V/T= 2.0042 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 0.000242847 0.003916257 0.000683297 2 6 0.001814819 -0.000623614 -0.002496452 3 6 -0.000103233 0.006258840 -0.000832215 4 6 0.005337880 -0.016058531 0.004323661 5 6 -0.010309189 -0.002287405 -0.011391350 6 6 0.001982342 -0.002336598 0.000938475 7 6 -0.000398793 -0.000971539 0.002700145 8 1 0.001610202 -0.003273487 -0.001096327 9 1 -0.002394233 -0.000136922 -0.000878139 10 1 0.002158634 0.003362281 -0.001168473 11 1 -0.001672853 0.004665630 -0.000202680 12 8 0.002801077 0.006729248 0.000643709 13 1 0.000434176 0.002145448 0.004294841 14 1 0.001744721 -0.000477489 0.000172664 15 1 -0.000219046 0.001552168 0.003173324 16 1 -0.001316212 0.002504464 0.001364287 17 1 -0.000801509 -0.002107749 0.001114321 18 1 0.001723451 -0.002349769 -0.000547630 19 1 -0.002635080 -0.000511234 -0.000795458 ------------------------------------------------------------------- Cartesian Forces: Max 0.016058531 RMS 0.003790703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010346825 RMS 0.001911599 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -7.82D-03 DEPred=-8.56D-03 R= 9.13D-01 TightC=F SS= 1.41D+00 RLast= 6.50D-01 DXNew= 8.4853D-01 1.9499D+00 Trust test= 9.13D-01 RLast= 6.50D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00282 0.00400 0.00471 0.00564 0.00723 Eigenvalues --- 0.01045 0.02504 0.02995 0.03643 0.04189 Eigenvalues --- 0.04728 0.04948 0.05333 0.05438 0.05536 Eigenvalues --- 0.05940 0.06285 0.07396 0.07825 0.08049 Eigenvalues --- 0.09384 0.09630 0.11753 0.13156 0.14689 Eigenvalues --- 0.15945 0.16001 0.16006 0.17220 0.19201 Eigenvalues --- 0.21682 0.23958 0.26692 0.27910 0.28463 Eigenvalues --- 0.28502 0.28889 0.29654 0.30747 0.31880 Eigenvalues --- 0.31901 0.31932 0.31937 0.31957 0.31980 Eigenvalues --- 0.32059 0.32120 0.32143 0.32227 0.37224 Eigenvalues --- 0.90087 RFO step: Lambda=-6.61343045D-03 EMin= 2.82199519D-03 Quartic linear search produced a step of 0.25876. Iteration 1 RMS(Cart)= 0.04946868 RMS(Int)= 0.01754357 Iteration 2 RMS(Cart)= 0.01508551 RMS(Int)= 0.00310117 Iteration 3 RMS(Cart)= 0.00046421 RMS(Int)= 0.00305817 Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.00305817 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88707 0.00221 -0.00116 0.00624 0.00399 2.89106 R2 2.90164 0.00058 -0.00096 0.00080 -0.00186 2.89978 R3 2.06860 0.00291 -0.00253 0.00808 0.00554 2.07414 R4 2.07134 0.00275 -0.00253 0.00768 0.00514 2.07648 R5 2.88816 0.00181 0.00094 0.00602 0.00653 2.89469 R6 2.06484 0.00311 -0.00256 0.00849 0.00593 2.07077 R7 2.06987 0.00244 -0.00375 0.00691 0.00316 2.07304 R8 2.88351 -0.00583 -0.00575 -0.01901 -0.02318 2.86034 R9 2.09545 0.00101 -0.00102 0.00286 0.00184 2.09729 R10 2.06930 0.00330 -0.00343 0.00967 0.00624 2.07555 R11 2.60994 0.01035 -0.03398 0.03273 0.00030 2.61025 R12 2.05918 0.00179 -0.00344 0.00403 0.00059 2.05977 R13 2.97901 -0.00214 0.01378 -0.00635 0.00770 2.98671 R14 2.39131 0.00388 0.01252 0.00670 0.01921 2.41053 R15 2.88534 0.00048 -0.00144 0.00111 -0.00033 2.88501 R16 2.06480 0.00458 -0.00297 0.01350 0.01053 2.07532 R17 2.05802 0.00378 -0.00306 0.01062 0.00757 2.06559 R18 2.06758 0.00255 -0.00247 0.00693 0.00446 2.07203 R19 2.04807 0.00414 -0.00448 0.01167 0.00719 2.05525 A1 1.93820 -0.00003 -0.00303 0.00068 -0.00219 1.93601 A2 1.90922 -0.00027 -0.00017 -0.00232 -0.00289 1.90633 A3 1.93269 -0.00006 0.00313 -0.00164 0.00177 1.93446 A4 1.91031 0.00008 0.00097 -0.00025 -0.00038 1.90993 A5 1.91474 0.00020 0.00052 0.00276 0.00425 1.91899 A6 1.85683 0.00007 -0.00133 0.00075 -0.00055 1.85629 A7 1.91322 0.00162 -0.00325 0.01327 0.00661 1.91983 A8 1.89736 -0.00072 -0.00063 -0.00568 -0.00389 1.89347 A9 1.92858 0.00022 0.00092 0.00547 0.00606 1.93464 A10 1.91281 -0.00026 0.00233 -0.00466 -0.00247 1.91035 A11 1.93951 -0.00122 0.00055 -0.00750 -0.00486 1.93465 A12 1.87147 0.00031 0.00018 -0.00140 -0.00179 1.86969 A13 1.96179 -0.00052 0.00360 0.00196 0.00475 1.96654 A14 1.85875 0.00112 -0.00257 0.00941 0.00624 1.86499 A15 1.90639 0.00030 -0.00005 -0.00178 -0.00080 1.90559 A16 1.95590 -0.00113 0.00339 -0.01121 -0.00625 1.94964 A17 1.94823 0.00021 0.00000 -0.00032 -0.00143 1.94680 A18 1.82573 0.00013 -0.00502 0.00242 -0.00270 1.82303 A19 2.11741 0.00065 0.02646 0.03617 0.05112 2.16853 A20 2.00302 -0.00077 0.00929 0.03500 0.02586 2.02887 A21 1.96128 0.00264 0.01567 0.05639 0.05484 2.01612 A22 2.02879 0.00023 0.00645 0.00295 0.00467 2.03346 A23 2.22920 -0.00261 0.00692 -0.01123 -0.01038 2.21882 A24 2.02467 0.00231 -0.01221 0.00193 -0.01598 2.00869 A25 1.95775 -0.00067 0.00458 -0.00573 -0.00283 1.95493 A26 1.95037 0.00108 -0.00002 0.00388 0.00362 1.95399 A27 1.85267 0.00008 -0.00371 0.00685 0.00419 1.85687 A28 1.96494 -0.00061 0.00038 -0.00882 -0.00723 1.95771 A29 1.84940 0.00027 -0.00092 0.00367 0.00283 1.85223 A30 1.88037 -0.00013 -0.00085 0.00151 0.00021 1.88058 A31 1.93849 -0.00022 -0.00030 -0.00188 -0.00219 1.93630 A32 1.93483 -0.00004 -0.00020 -0.00059 -0.00078 1.93405 A33 1.93213 -0.00033 -0.00276 -0.00143 -0.00420 1.92793 A34 1.88939 0.00002 0.00118 -0.00074 0.00044 1.88982 A35 1.86206 0.00031 -0.00250 0.00176 -0.00078 1.86128 A36 1.90488 0.00028 0.00472 0.00306 0.00778 1.91266 D1 -1.04966 -0.00028 -0.01118 -0.01163 -0.02068 -1.07034 D2 1.04089 -0.00007 -0.01066 -0.01285 -0.02212 1.01876 D3 3.09020 0.00001 -0.01029 -0.01480 -0.02314 3.06706 D4 1.06071 -0.00038 -0.01205 -0.01304 -0.02444 1.03627 D5 -3.13193 -0.00016 -0.01153 -0.01425 -0.02588 3.12537 D6 -1.08262 -0.00009 -0.01116 -0.01620 -0.02690 -1.10952 D7 3.10172 -0.00049 -0.01194 -0.01448 -0.02582 3.07590 D8 -1.09092 -0.00027 -0.01143 -0.01570 -0.02726 -1.11818 D9 0.95839 -0.00020 -0.01105 -0.01764 -0.02827 0.93012 D10 0.90931 0.00003 -0.00450 0.01792 0.01228 0.92159 D11 3.13492 -0.00046 -0.00033 0.00449 0.00316 3.13808 D12 -1.10286 0.00000 -0.00361 0.01246 0.00788 -1.09498 D13 -1.20042 0.00032 -0.00296 0.02055 0.01753 -1.18289 D14 1.02519 -0.00017 0.00120 0.00712 0.00841 1.03361 D15 3.07060 0.00030 -0.00208 0.01508 0.01314 3.08373 D16 3.05152 0.00008 -0.00221 0.01820 0.01597 3.06748 D17 -1.00606 -0.00041 0.00195 0.00477 0.00685 -0.99920 D18 1.03935 0.00005 -0.00133 0.01273 0.01158 1.05092 D19 0.89657 -0.00103 -0.01246 -0.05590 -0.06581 0.83076 D20 -1.25164 -0.00005 -0.01716 -0.04957 -0.06527 -1.31691 D21 3.06894 -0.00091 -0.00999 -0.05624 -0.06489 3.00405 D22 -1.18449 -0.00098 -0.01116 -0.05418 -0.06356 -1.24805 D23 2.95048 -0.00000 -0.01585 -0.04785 -0.06302 2.88746 D24 0.98789 -0.00086 -0.00869 -0.05452 -0.06264 0.92524 D25 3.03341 -0.00045 -0.01316 -0.04491 -0.05687 2.97654 D26 0.88520 0.00053 -0.01786 -0.03858 -0.05633 0.82887 D27 -1.07740 -0.00033 -0.01069 -0.04526 -0.05595 -1.13335 D28 -0.68050 0.00287 0.04730 0.11123 0.16042 -0.52007 D29 -3.13228 -0.00186 -0.01794 -0.10033 -0.11829 3.03262 D30 1.41221 0.00315 0.04883 0.11681 0.16738 1.57959 D31 -1.03957 -0.00159 -0.01641 -0.09475 -0.11133 -1.15090 D32 -2.82959 0.00271 0.04473 0.11235 0.15902 -2.67057 D33 1.00181 -0.00202 -0.02051 -0.09921 -0.11969 0.88212 D34 0.54618 -0.00157 -0.06645 -0.09490 -0.16491 0.38127 D35 -2.63201 -0.00366 -0.04758 -0.31451 -0.36575 -2.99775 D36 3.01276 0.00187 -0.00604 0.10470 0.10169 3.11445 D37 -0.16543 -0.00022 0.01283 -0.11490 -0.09915 -0.26457 D38 -0.64997 0.00093 0.04571 0.03801 0.08212 -0.56785 D39 -2.86778 0.00052 0.04170 0.04476 0.08544 -2.78234 D40 1.36419 0.00084 0.04310 0.04542 0.08734 1.45153 D41 2.52382 0.00288 0.02797 0.23156 0.25849 2.78231 D42 0.30601 0.00246 0.02396 0.23830 0.26181 0.56782 D43 -1.74520 0.00279 0.02536 0.23896 0.26371 -1.48149 D44 -1.12555 0.00059 -0.00294 0.02365 0.02150 -1.10405 D45 0.97576 0.00044 -0.00178 0.02106 0.02007 0.99583 D46 3.09238 0.00055 0.00219 0.02357 0.02653 3.11891 D47 1.09620 0.00007 0.00354 0.01186 0.01476 1.11095 D48 -3.08568 -0.00007 0.00470 0.00928 0.01332 -3.07236 D49 -0.96907 0.00004 0.00867 0.01178 0.01979 -0.94928 D50 3.12900 -0.00003 0.00209 0.01230 0.01427 -3.13992 D51 -1.05288 -0.00018 0.00325 0.00972 0.01284 -1.04004 D52 1.06374 -0.00007 0.00723 0.01222 0.01930 1.08304 Item Value Threshold Converged? Maximum Force 0.010347 0.000450 NO RMS Force 0.001912 0.000300 NO Maximum Displacement 0.451320 0.001800 NO RMS Displacement 0.060597 0.001200 NO Predicted change in Energy=-5.524114D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004127 -0.023769 0.009880 2 6 0 -0.012356 0.019249 1.539067 3 6 0 1.419362 -0.041340 2.080298 4 6 0 2.350168 0.923358 1.377434 5 6 0 2.206279 1.324591 0.063566 6 6 0 0.762971 1.180131 -0.564107 7 6 0 0.798061 1.157949 -2.090223 8 1 0 1.342602 0.283535 -2.455815 9 1 0 -0.217359 1.128019 -2.502871 10 1 0 1.320848 2.032226 -2.471265 11 1 0 0.205067 2.074154 -0.255015 12 8 0 3.029361 2.013555 -0.625644 13 1 0 3.357481 1.005192 1.785714 14 1 0 1.759833 -1.092183 1.972835 15 1 0 1.402850 0.131901 3.164754 16 1 0 -0.482684 0.957122 1.855260 17 1 0 -0.618575 -0.799417 1.946131 18 1 0 0.488277 -0.951797 -0.320369 19 1 0 -1.018481 -0.048431 -0.391475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529881 0.000000 3 C 2.507954 1.531802 0.000000 4 C 2.875963 2.534770 1.513625 0.000000 5 C 2.582718 2.967046 2.559729 1.381282 0.000000 6 C 1.534497 2.524306 2.985920 2.520855 1.580500 7 C 2.537168 3.889108 4.383783 3.806404 2.578692 8 H 2.822340 4.226682 4.548379 4.014768 2.859548 9 H 2.773010 4.196267 5.005166 4.657343 3.535429 10 H 3.480941 4.681054 5.002609 4.135404 2.776707 11 H 2.124107 2.736538 3.376909 2.930986 2.160599 12 O 3.702245 4.232643 3.759895 2.379528 1.275597 13 H 3.931581 3.519761 2.222231 1.089985 2.095966 14 H 2.842043 2.136372 1.109837 2.182980 3.112140 15 H 3.454547 2.158323 1.098331 2.172172 3.418388 16 H 2.145824 1.095807 2.159942 2.873066 3.252033 17 H 2.176799 1.097003 2.178502 3.479196 4.004405 18 H 1.097589 2.156633 2.731126 3.140920 2.877651 19 H 1.098827 2.178040 3.471713 3.926984 3.534307 6 7 8 9 10 6 C 0.000000 7 C 1.526680 0.000000 8 H 2.172191 1.093062 0.000000 9 H 2.173147 1.096472 1.774499 0.000000 10 H 2.162069 1.087593 1.748895 1.784565 0.000000 11 H 1.098214 2.135196 3.056768 2.475171 2.481631 12 O 2.415555 2.802812 3.031114 3.853485 2.515090 13 H 3.504817 4.647241 4.750904 5.584489 4.829548 14 H 3.548693 4.743052 4.656139 5.373130 5.450198 15 H 3.925893 5.388259 5.622937 5.978236 5.948333 16 H 2.730335 4.153008 4.729773 4.369543 4.809095 17 H 3.482610 4.704284 4.939244 4.865141 5.594010 18 H 2.163327 2.771170 2.610756 3.096268 3.771461 19 H 2.170884 2.764221 3.153794 2.546335 3.758606 11 12 13 14 15 11 H 0.000000 12 O 2.849154 0.000000 13 H 3.904480 2.634218 0.000000 14 H 4.172086 4.243749 2.643194 0.000000 15 H 4.111186 4.533572 2.546561 1.745420 0.000000 16 H 2.484758 4.427798 3.841095 3.040124 2.439467 17 H 3.712255 5.275820 4.369366 2.396508 2.537431 18 H 3.039879 3.917092 4.061738 2.625899 3.762569 19 H 2.453784 4.548807 4.999931 3.794524 4.306057 16 17 18 19 16 H 0.000000 17 H 1.764130 0.000000 18 H 3.052884 2.526927 0.000000 19 H 2.519133 2.487631 1.758251 0.000000 Stoichiometry C7H11O(1-) Framework group C1[X(C7H11O)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.436132 -1.427130 0.216079 2 6 0 -1.777383 -0.885760 -0.282418 3 6 0 -1.981070 0.548470 0.215492 4 6 0 -0.764523 1.421369 -0.006140 5 6 0 0.535318 0.954282 -0.019705 6 6 0 0.728646 -0.585061 -0.321411 7 6 0 2.079679 -1.102422 0.166236 8 1 0 2.157709 -1.026354 1.253852 9 1 0 2.219601 -2.152675 -0.115971 10 1 0 2.887871 -0.503133 -0.246726 11 1 0 0.705974 -0.686798 -1.414668 12 8 0 1.603417 1.650740 -0.055186 13 1 0 -0.880876 2.479192 0.229527 14 1 0 -2.247514 0.481053 1.290759 15 1 0 -2.874408 0.972864 -0.262178 16 1 0 -1.769852 -0.894092 -1.378167 17 1 0 -2.603256 -1.531892 0.039861 18 1 0 -0.424237 -1.408522 1.313446 19 1 0 -0.305559 -2.478058 -0.077041 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9417218 1.9923649 1.2641137 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 282 symmetry adapted basis functions of A symmetry. 282 basis functions, 424 primitive gaussians, 298 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 376.7098387843 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 282 RedAO= T EigKep= 1.11D-05 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199222/Gau-1654404.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999977 -0.003759 0.003662 0.004258 Ang= -0.77 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) = -348.712732353 A.U. after 14 cycles NFock= 14 Conv=0.94D-08 -V/T= 2.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000428753 0.001540106 0.000341740 2 6 0.001302086 0.000746726 -0.001806407 3 6 0.000994810 -0.001003297 -0.002456369 4 6 0.005148716 -0.012991459 -0.000733718 5 6 -0.013332024 0.022334256 -0.001788071 6 6 0.004662880 -0.006349688 0.002392625 7 6 0.000422524 -0.000936099 0.001041335 8 1 0.000086028 -0.002109984 -0.000545995 9 1 -0.000625894 0.000037404 -0.000937439 10 1 0.000691943 0.001596879 0.000068489 11 1 0.001473701 0.002300383 -0.000782446 12 8 0.001898539 -0.006863085 0.000268777 13 1 -0.000841452 0.002296916 0.001817417 14 1 0.000036774 -0.000992150 0.000934699 15 1 0.000017440 0.001597424 0.001117385 16 1 -0.000547318 0.001039107 0.000692584 17 1 -0.000309837 -0.001069901 0.000422856 18 1 0.000707070 -0.000864213 -0.000243960 19 1 -0.001357233 -0.000309324 0.000196497 ------------------------------------------------------------------- Cartesian Forces: Max 0.022334256 RMS 0.004294332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005772611 RMS 0.001378193 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.35D-03 DEPred=-5.52D-03 R= 6.07D-01 TightC=F SS= 1.41D+00 RLast= 7.62D-01 DXNew= 1.4270D+00 2.2852D+00 Trust test= 6.07D-01 RLast= 7.62D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00278 0.00391 0.00443 0.00539 0.00583 Eigenvalues --- 0.02044 0.02499 0.03359 0.03705 0.04205 Eigenvalues --- 0.04805 0.04992 0.05339 0.05448 0.05577 Eigenvalues --- 0.05901 0.06297 0.07463 0.07883 0.08033 Eigenvalues --- 0.09435 0.09998 0.11969 0.14221 0.15074 Eigenvalues --- 0.15953 0.16000 0.16035 0.17571 0.19330 Eigenvalues --- 0.21813 0.23360 0.26371 0.27901 0.28396 Eigenvalues --- 0.28479 0.28883 0.28895 0.30346 0.31838 Eigenvalues --- 0.31891 0.31902 0.31936 0.31945 0.31968 Eigenvalues --- 0.31982 0.32070 0.32132 0.32150 0.33795 Eigenvalues --- 0.89476 RFO step: Lambda=-5.62718854D-03 EMin= 2.78045426D-03 Quartic linear search produced a step of -0.06870. Iteration 1 RMS(Cart)= 0.04208637 RMS(Int)= 0.00457662 Iteration 2 RMS(Cart)= 0.00427701 RMS(Int)= 0.00193065 Iteration 3 RMS(Cart)= 0.00003069 RMS(Int)= 0.00193044 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00193044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89106 -0.00044 -0.00027 -0.00029 -0.00154 2.88951 R2 2.89978 0.00024 0.00013 0.00195 0.00158 2.90136 R3 2.07414 0.00112 -0.00038 0.00542 0.00504 2.07919 R4 2.07648 0.00120 -0.00035 0.00562 0.00527 2.08175 R5 2.89469 0.00044 -0.00045 -0.00084 -0.00072 2.89397 R6 2.07077 0.00132 -0.00041 0.00544 0.00503 2.07581 R7 2.07304 0.00113 -0.00022 0.00613 0.00591 2.07895 R8 2.86034 -0.00131 0.00159 -0.01560 -0.01320 2.84714 R9 2.09729 0.00086 -0.00013 0.00321 0.00309 2.10038 R10 2.07555 0.00135 -0.00043 0.00867 0.00824 2.08378 R11 2.61025 0.00377 -0.00002 0.03895 0.03950 2.64975 R12 2.05977 0.00008 -0.00004 -0.00142 -0.00146 2.05832 R13 2.98671 -0.00577 -0.00053 -0.01614 -0.01706 2.96965 R14 2.41053 -0.00263 -0.00132 0.00764 0.00632 2.41684 R15 2.88501 0.00041 0.00002 0.00037 0.00039 2.88540 R16 2.07532 0.00090 -0.00072 0.00934 0.00862 2.08394 R17 2.06559 0.00191 -0.00052 0.00883 0.00831 2.07390 R18 2.07203 0.00093 -0.00031 0.00419 0.00389 2.07592 R19 2.05525 0.00159 -0.00049 0.00895 0.00846 2.06371 A1 1.93601 0.00016 0.00015 0.00990 0.00885 1.94487 A2 1.90633 -0.00065 0.00020 -0.01129 -0.01126 1.89508 A3 1.93446 0.00010 -0.00012 0.00092 0.00160 1.93605 A4 1.90993 0.00006 0.00003 -0.00439 -0.00426 1.90567 A5 1.91899 0.00021 -0.00029 0.00434 0.00462 1.92361 A6 1.85629 0.00011 0.00004 -0.00017 -0.00031 1.85598 A7 1.91983 -0.00037 -0.00045 0.00201 0.00003 1.91986 A8 1.89347 0.00028 0.00027 0.00114 0.00191 1.89538 A9 1.93464 0.00019 -0.00042 0.00417 0.00416 1.93880 A10 1.91035 0.00034 0.00017 -0.00074 -0.00042 1.90992 A11 1.93465 -0.00039 0.00033 -0.00723 -0.00614 1.92851 A12 1.86969 -0.00002 0.00012 0.00073 0.00059 1.87028 A13 1.96654 -0.00057 -0.00033 -0.00318 -0.00429 1.96225 A14 1.86499 -0.00001 -0.00043 0.00495 0.00519 1.87018 A15 1.90559 0.00045 0.00005 -0.00506 -0.00523 1.90036 A16 1.94964 0.00093 0.00043 0.00576 0.00646 1.95610 A17 1.94680 -0.00072 0.00010 -0.00356 -0.00330 1.94350 A18 1.82303 0.00000 0.00019 0.00163 0.00172 1.82475 A19 2.16853 0.00002 -0.00351 0.03740 0.02497 2.19349 A20 2.02887 -0.00041 -0.00178 0.02351 0.01305 2.04192 A21 2.01612 0.00104 -0.00377 0.03504 0.02232 2.03844 A22 2.03346 0.00043 -0.00032 0.02215 0.01416 2.04762 A23 2.21882 -0.00156 0.00071 0.00572 0.00094 2.21976 A24 2.00869 0.00226 0.00110 0.01133 0.00701 2.01570 A25 1.95493 0.00118 0.00019 0.01218 0.01047 1.96540 A26 1.95399 -0.00085 -0.00025 -0.00109 -0.00140 1.95259 A27 1.85687 0.00087 -0.00029 0.01637 0.01716 1.87402 A28 1.95771 -0.00027 0.00050 -0.01556 -0.01363 1.94407 A29 1.85223 -0.00136 -0.00019 -0.01098 -0.01134 1.84088 A30 1.88058 0.00045 -0.00001 -0.00013 -0.00072 1.87985 A31 1.93630 -0.00014 0.00015 -0.00224 -0.00209 1.93420 A32 1.93405 0.00099 0.00005 0.00309 0.00314 1.93719 A33 1.92793 -0.00102 0.00029 -0.00444 -0.00415 1.92378 A34 1.88982 -0.00056 -0.00003 -0.00354 -0.00357 1.88626 A35 1.86128 0.00077 0.00005 0.00493 0.00498 1.86626 A36 1.91266 -0.00005 -0.00053 0.00232 0.00179 1.91444 D1 -1.07034 -0.00031 0.00142 -0.03069 -0.02840 -1.09874 D2 1.01876 0.00005 0.00152 -0.02970 -0.02773 0.99103 D3 3.06706 0.00030 0.00159 -0.02575 -0.02345 3.04360 D4 1.03627 -0.00056 0.00168 -0.03725 -0.03548 1.00078 D5 3.12537 -0.00020 0.00178 -0.03627 -0.03482 3.09055 D6 -1.10952 0.00005 0.00185 -0.03231 -0.03054 -1.14006 D7 3.07590 -0.00076 0.00177 -0.04374 -0.04169 3.03422 D8 -1.11818 -0.00040 0.00187 -0.04275 -0.04102 -1.15920 D9 0.93012 -0.00015 0.00194 -0.03879 -0.03674 0.89338 D10 0.92159 -0.00101 -0.00084 -0.05174 -0.05377 0.86782 D11 3.13808 -0.00111 -0.00022 -0.06375 -0.06485 3.07323 D12 -1.09498 -0.00050 -0.00054 -0.05456 -0.05598 -1.15095 D13 -1.18289 -0.00033 -0.00120 -0.04111 -0.04257 -1.22546 D14 1.03361 -0.00044 -0.00058 -0.05312 -0.05365 0.97996 D15 3.08373 0.00017 -0.00090 -0.04392 -0.04477 3.03896 D16 3.06748 -0.00063 -0.00110 -0.04085 -0.04236 3.02513 D17 -0.99920 -0.00073 -0.00047 -0.05285 -0.05344 -1.05265 D18 1.05092 -0.00012 -0.00080 -0.04366 -0.04456 1.00636 D19 0.83076 0.00072 0.00452 -0.02583 -0.02109 0.80966 D20 -1.31691 -0.00007 0.00448 -0.03449 -0.03009 -1.34701 D21 3.00405 -0.00028 0.00446 -0.03647 -0.03221 2.97185 D22 -1.24805 0.00040 0.00437 -0.02800 -0.02319 -1.27124 D23 2.88746 -0.00039 0.00433 -0.03665 -0.03219 2.85527 D24 0.92524 -0.00061 0.00430 -0.03864 -0.03430 0.89094 D25 2.97654 0.00045 0.00391 -0.02407 -0.01997 2.95656 D26 0.82887 -0.00035 0.00387 -0.03273 -0.02897 0.79989 D27 -1.13335 -0.00056 0.00384 -0.03471 -0.03109 -1.16444 D28 -0.52007 0.00127 -0.01102 0.17423 0.16270 -0.35737 D29 3.03262 -0.00081 0.00813 -0.10371 -0.09674 2.93588 D30 1.57959 0.00152 -0.01150 0.18251 0.17102 1.75061 D31 -1.15090 -0.00056 0.00765 -0.09543 -0.08842 -1.23932 D32 -2.67057 0.00166 -0.01092 0.18595 0.17519 -2.49539 D33 0.88212 -0.00042 0.00822 -0.09200 -0.08425 0.79786 D34 0.38127 -0.00302 0.01133 -0.25218 -0.24287 0.13839 D35 -2.99775 0.00327 0.02513 -0.04406 -0.02138 -3.01914 D36 3.11445 -0.00126 -0.00699 0.02151 0.01415 3.12860 D37 -0.26457 0.00504 0.00681 0.22963 0.23564 -0.02893 D38 -0.56785 0.00312 -0.00564 0.19018 0.18360 -0.38425 D39 -2.78234 0.00353 -0.00587 0.19437 0.18812 -2.59422 D40 1.45153 0.00396 -0.00600 0.20957 0.20282 1.65435 D41 2.78231 -0.00191 -0.01776 0.00836 -0.01090 2.77141 D42 0.56782 -0.00150 -0.01799 0.01255 -0.00638 0.56144 D43 -1.48149 -0.00107 -0.01812 0.02775 0.00831 -1.47318 D44 -1.10405 0.00037 -0.00148 0.03199 0.03130 -1.07274 D45 0.99583 0.00024 -0.00138 0.02809 0.02751 1.02334 D46 3.11891 0.00015 -0.00182 0.03009 0.02906 -3.13522 D47 1.11095 0.00105 -0.00101 0.03494 0.03328 1.14423 D48 -3.07236 0.00091 -0.00092 0.03104 0.02948 -3.04288 D49 -0.94928 0.00082 -0.00136 0.03304 0.03103 -0.91824 D50 -3.13992 -0.00048 -0.00098 0.01278 0.01165 -3.12826 D51 -1.04004 -0.00062 -0.00088 0.00889 0.00786 -1.03219 D52 1.08304 -0.00070 -0.00133 0.01089 0.00941 1.09245 Item Value Threshold Converged? Maximum Force 0.005773 0.000450 NO RMS Force 0.001378 0.000300 NO Maximum Displacement 0.162523 0.001800 NO RMS Displacement 0.043231 0.001200 NO Predicted change in Energy=-4.140455D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009446 -0.003009 0.018333 2 6 0 -0.004899 0.023799 1.547156 3 6 0 1.431397 -0.078562 2.068532 4 6 0 2.373499 0.846909 1.343336 5 6 0 2.153880 1.410594 0.078365 6 6 0 0.735408 1.205616 -0.566185 7 6 0 0.820200 1.139427 -2.089276 8 1 0 1.375183 0.248883 -2.410755 9 1 0 -0.181720 1.096938 -2.537737 10 1 0 1.359668 2.006888 -2.475409 11 1 0 0.158713 2.107466 -0.301227 12 8 0 2.980297 2.096182 -0.616393 13 1 0 3.363467 0.983481 1.776580 14 1 0 1.738330 -1.142876 1.976904 15 1 0 1.431963 0.117488 3.153655 16 1 0 -0.448644 0.971135 1.882238 17 1 0 -0.622962 -0.787756 1.959065 18 1 0 0.482596 -0.928025 -0.317536 19 1 0 -1.039097 -0.040533 -0.371493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529065 0.000000 3 C 2.507001 1.531423 0.000000 4 C 2.855945 2.525040 1.506640 0.000000 5 C 2.584929 2.956497 2.588500 1.402186 0.000000 6 C 1.535331 2.531986 3.012516 2.541316 1.571472 7 C 2.536826 3.892178 4.375435 3.779039 2.559474 8 H 2.807332 4.197660 4.491592 3.930327 2.855112 9 H 2.788020 4.227203 5.020126 4.653428 3.520994 10 H 3.483232 4.687825 5.000165 4.117793 2.740091 11 H 2.141145 2.790153 3.466151 3.032964 2.147187 12 O 3.707835 4.229315 3.786479 2.401962 1.278938 13 H 3.929521 3.509917 2.223976 1.089215 2.128253 14 H 2.861821 2.141182 1.111471 2.182680 3.208947 15 H 3.452887 2.157357 1.102691 2.166980 3.413312 16 H 2.148487 1.098469 2.161278 2.875820 3.196907 17 H 2.181438 1.100133 2.176081 3.468433 4.010065 18 H 1.100258 2.149580 2.704650 3.079675 2.901562 19 H 1.101614 2.180577 3.472537 3.920970 3.535992 6 7 8 9 10 6 C 0.000000 7 C 1.526885 0.000000 8 H 2.174187 1.097462 0.000000 9 H 2.177143 1.098529 1.777433 0.000000 10 H 2.162608 1.092068 1.759262 1.791025 0.000000 11 H 1.102776 2.138174 3.063371 2.477709 2.485855 12 O 2.415606 2.784023 3.034574 3.832545 2.467864 13 H 3.527689 4.630051 4.693260 5.585209 4.810611 14 H 3.603965 4.752440 4.617404 5.393083 5.466945 15 H 3.937820 5.376518 5.566252 5.996269 5.938133 16 H 2.729787 4.172675 4.719935 4.429815 4.830307 17 H 3.492218 4.710183 4.915540 4.895712 5.604053 18 H 2.162906 2.743610 2.561911 3.077512 3.746916 19 H 2.177076 2.792860 3.173499 2.592595 3.791103 11 12 13 14 15 11 H 0.000000 12 O 2.839154 0.000000 13 H 3.981341 2.666691 0.000000 14 H 4.271977 4.331185 2.683765 0.000000 15 H 4.185378 4.530544 2.525270 1.751320 0.000000 16 H 2.535281 4.389365 3.813595 3.043165 2.425262 17 H 3.755296 5.285220 4.366028 2.387912 2.543468 18 H 3.052765 3.933656 4.042102 2.624402 3.747475 19 H 2.460403 4.558623 5.004537 3.800556 4.307874 16 17 18 19 16 H 0.000000 17 H 1.769176 0.000000 18 H 3.051725 2.534729 0.000000 19 H 2.539963 2.482542 1.762414 0.000000 Stoichiometry C7H11O(1-) Framework group C1[X(C7H11O)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.452973 -1.424199 0.183002 2 6 0 -1.784490 -0.856920 -0.310249 3 6 0 -1.986637 0.558165 0.239229 4 6 0 -0.755794 1.414115 0.089766 5 6 0 0.551855 0.941558 -0.091530 6 6 0 0.734319 -0.600150 -0.335187 7 6 0 2.062587 -1.099575 0.228424 8 1 0 2.079558 -1.012632 1.322305 9 1 0 2.229312 -2.153605 -0.032325 10 1 0 2.886401 -0.491752 -0.151700 11 1 0 0.767343 -0.723038 -1.430597 12 8 0 1.628992 1.631067 -0.097726 13 1 0 -0.871328 2.482010 0.270433 14 1 0 -2.297994 0.456047 1.301300 15 1 0 -2.856424 1.014656 -0.261784 16 1 0 -1.765849 -0.823445 -1.408050 17 1 0 -2.623429 -1.506505 -0.019536 18 1 0 -0.451270 -1.408562 1.283148 19 1 0 -0.341458 -2.479671 -0.112118 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9584761 1.9730302 1.2662649 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 282 symmetry adapted basis functions of A symmetry. 282 basis functions, 424 primitive gaussians, 298 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 376.2632298650 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 282 RedAO= T EigKep= 1.17D-05 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199222/Gau-1654404.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.000588 0.002350 0.004059 Ang= -0.54 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) = -348.715224469 A.U. after 13 cycles NFock= 13 Conv=0.95D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000530959 -0.000346711 -0.000174641 2 6 -0.000527551 0.000892522 -0.000102983 3 6 -0.000119855 -0.000002522 -0.000530477 4 6 -0.000273233 0.006423888 -0.014214251 5 6 0.002972486 -0.006402408 0.005915871 6 6 0.002912297 0.000648060 0.005057565 7 6 0.000761358 -0.000559266 -0.001588204 8 1 -0.000875860 0.000388219 0.000453508 9 1 0.000427713 0.000114109 -0.000279111 10 1 -0.000804034 -0.001030744 0.000930495 11 1 0.000160613 -0.000482267 -0.001418514 12 8 -0.004311468 -0.001487641 0.007218938 13 1 -0.000352934 0.000485259 -0.000870245 14 1 -0.000150840 0.000144703 0.000554814 15 1 0.000006743 0.000196680 -0.000539412 16 1 0.000125784 -0.000420751 0.000269065 17 1 0.000213508 0.000455035 -0.000868154 18 1 -0.000207802 0.000707985 -0.000397139 19 1 0.000574034 0.000275850 0.000582876 ------------------------------------------------------------------- Cartesian Forces: Max 0.014214251 RMS 0.002814730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016153564 RMS 0.001907442 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.49D-03 DEPred=-4.14D-03 R= 6.02D-01 TightC=F SS= 1.41D+00 RLast= 6.23D-01 DXNew= 2.4000D+00 1.8701D+00 Trust test= 6.02D-01 RLast= 6.23D-01 DXMaxT set to 1.87D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00280 0.00385 0.00420 0.00539 0.00634 Eigenvalues --- 0.02411 0.02534 0.03505 0.03701 0.04187 Eigenvalues --- 0.04809 0.04955 0.05316 0.05447 0.05597 Eigenvalues --- 0.05898 0.06257 0.07486 0.07880 0.08123 Eigenvalues --- 0.09388 0.10131 0.12024 0.14893 0.15604 Eigenvalues --- 0.15942 0.15997 0.16003 0.17896 0.19456 Eigenvalues --- 0.22022 0.23776 0.26910 0.27874 0.28169 Eigenvalues --- 0.28552 0.28790 0.29135 0.31729 0.31876 Eigenvalues --- 0.31901 0.31932 0.31939 0.31957 0.31980 Eigenvalues --- 0.32058 0.32127 0.32144 0.33536 0.35478 Eigenvalues --- 0.90188 RFO step: Lambda=-1.74539327D-03 EMin= 2.80435202D-03 Quartic linear search produced a step of -0.09347. Iteration 1 RMS(Cart)= 0.04472734 RMS(Int)= 0.00115245 Iteration 2 RMS(Cart)= 0.00138317 RMS(Int)= 0.00018887 Iteration 3 RMS(Cart)= 0.00000105 RMS(Int)= 0.00018887 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018887 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88951 -0.00174 0.00014 -0.00477 -0.00449 2.88502 R2 2.90136 -0.00193 -0.00015 -0.00323 -0.00362 2.89773 R3 2.07919 -0.00057 -0.00047 -0.00069 -0.00116 2.07803 R4 2.08175 -0.00075 -0.00049 -0.00105 -0.00154 2.08021 R5 2.89397 -0.00018 0.00007 -0.00128 -0.00108 2.89289 R6 2.07581 -0.00033 -0.00047 -0.00010 -0.00057 2.07524 R7 2.07895 -0.00078 -0.00055 -0.00109 -0.00165 2.07730 R8 2.84714 0.00043 0.00123 -0.00598 -0.00454 2.84260 R9 2.10038 -0.00023 -0.00029 0.00025 -0.00004 2.10033 R10 2.08378 -0.00050 -0.00077 0.00044 -0.00033 2.08346 R11 2.64975 -0.01615 -0.00369 -0.04178 -0.04548 2.60427 R12 2.05832 -0.00061 0.00014 -0.00339 -0.00325 2.05507 R13 2.96965 -0.00288 0.00159 -0.01155 -0.01016 2.95949 R14 2.41684 -0.00751 -0.00059 -0.00130 -0.00189 2.41495 R15 2.88540 0.00050 -0.00004 0.00124 0.00121 2.88660 R16 2.08394 -0.00082 -0.00081 -0.00057 -0.00137 2.08257 R17 2.07390 -0.00089 -0.00078 -0.00049 -0.00126 2.07264 R18 2.07592 -0.00028 -0.00036 -0.00030 -0.00066 2.07526 R19 2.06371 -0.00154 -0.00079 -0.00264 -0.00343 2.06028 A1 1.94487 -0.00190 -0.00083 0.00218 0.00087 1.94573 A2 1.89508 0.00094 0.00105 -0.00120 0.00009 1.89517 A3 1.93605 0.00041 -0.00015 0.00014 0.00004 1.93610 A4 1.90567 -0.00005 0.00040 -0.00504 -0.00463 1.90104 A5 1.92361 0.00092 -0.00043 0.00281 0.00267 1.92628 A6 1.85598 -0.00024 0.00003 0.00085 0.00081 1.85678 A7 1.91986 -0.00143 -0.00000 -0.00445 -0.00426 1.91560 A8 1.89538 0.00076 -0.00018 0.00520 0.00503 1.90041 A9 1.93880 -0.00008 -0.00039 -0.00289 -0.00340 1.93540 A10 1.90992 -0.00003 0.00004 0.00053 0.00039 1.91031 A11 1.92851 0.00106 0.00057 0.00128 0.00191 1.93042 A12 1.87028 -0.00024 -0.00006 0.00061 0.00059 1.87087 A13 1.96225 -0.00045 0.00040 -0.00454 -0.00413 1.95811 A14 1.87018 0.00034 -0.00049 0.00606 0.00552 1.87571 A15 1.90036 -0.00005 0.00049 -0.00523 -0.00477 1.89559 A16 1.95610 0.00038 -0.00060 0.01064 0.01008 1.96618 A17 1.94350 -0.00006 0.00031 -0.00614 -0.00594 1.93756 A18 1.82475 -0.00014 -0.00016 -0.00037 -0.00050 1.82425 A19 2.19349 0.00074 -0.00233 0.00975 0.00699 2.20048 A20 2.04192 0.00062 -0.00122 0.00415 0.00277 2.04469 A21 2.03844 -0.00129 -0.00209 0.00034 -0.00192 2.03652 A22 2.04762 0.00205 -0.00132 0.00997 0.00861 2.05623 A23 2.21976 -0.00388 -0.00009 -0.01319 -0.01243 2.20733 A24 2.01570 0.00181 -0.00066 0.00321 0.00338 2.01908 A25 1.96540 0.00039 -0.00098 0.01341 0.01179 1.97718 A26 1.95259 -0.00072 0.00013 -0.00768 -0.00711 1.94548 A27 1.87402 0.00016 -0.00160 0.00765 0.00600 1.88003 A28 1.94407 0.00019 0.00127 -0.00720 -0.00575 1.93832 A29 1.84088 0.00001 0.00106 -0.00280 -0.00160 1.83928 A30 1.87985 -0.00000 0.00007 -0.00317 -0.00322 1.87663 A31 1.93420 -0.00031 0.00020 -0.00216 -0.00196 1.93224 A32 1.93719 0.00072 -0.00029 0.00500 0.00472 1.94191 A33 1.92378 -0.00064 0.00039 -0.00570 -0.00532 1.91846 A34 1.88626 -0.00024 0.00033 -0.00274 -0.00240 1.88385 A35 1.86626 0.00052 -0.00047 0.00503 0.00456 1.87082 A36 1.91444 -0.00007 -0.00017 0.00063 0.00047 1.91491 D1 -1.09874 0.00068 0.00265 0.00511 0.00802 -1.09072 D2 0.99103 0.00025 0.00259 0.00629 0.00901 1.00004 D3 3.04360 0.00037 0.00219 0.00853 0.01082 3.05442 D4 1.00078 0.00006 0.00332 -0.00057 0.00287 1.00365 D5 3.09055 -0.00037 0.00325 0.00061 0.00386 3.09442 D6 -1.14006 -0.00025 0.00285 0.00285 0.00567 -1.13439 D7 3.03422 0.00056 0.00390 -0.00017 0.00392 3.03814 D8 -1.15920 0.00013 0.00383 0.00100 0.00492 -1.15428 D9 0.89338 0.00025 0.00343 0.00324 0.00672 0.90010 D10 0.86782 -0.00000 0.00503 -0.05818 -0.05307 0.81475 D11 3.07323 -0.00002 0.00606 -0.06334 -0.05718 3.01605 D12 -1.15095 -0.00033 0.00523 -0.06681 -0.06143 -1.21239 D13 -1.22546 0.00005 0.00398 -0.05476 -0.05070 -1.27616 D14 0.97996 0.00004 0.00501 -0.05992 -0.05481 0.92515 D15 3.03896 -0.00027 0.00419 -0.06339 -0.05907 2.97989 D16 3.02513 -0.00016 0.00396 -0.05445 -0.05049 2.97464 D17 -1.05265 -0.00017 0.00500 -0.05961 -0.05459 -1.10724 D18 1.00636 -0.00049 0.00417 -0.06308 -0.05885 0.94751 D19 0.80966 0.00036 0.00197 0.00820 0.01024 0.81990 D20 -1.34701 -0.00008 0.00281 -0.00651 -0.00368 -1.35069 D21 2.97185 -0.00006 0.00301 -0.00660 -0.00356 2.96829 D22 -1.27124 0.00032 0.00217 0.00421 0.00643 -1.26481 D23 2.85527 -0.00012 0.00301 -0.01050 -0.00749 2.84779 D24 0.89094 -0.00010 0.00321 -0.01060 -0.00737 0.88358 D25 2.95656 0.00000 0.00187 0.00238 0.00434 2.96090 D26 0.79989 -0.00043 0.00271 -0.01233 -0.00958 0.79031 D27 -1.16444 -0.00041 0.00291 -0.01243 -0.00946 -1.17390 D28 -0.35737 -0.00015 -0.01521 0.04420 0.02907 -0.32830 D29 2.93588 -0.00060 0.00904 -0.07077 -0.06173 2.87415 D30 1.75061 0.00025 -0.01599 0.05648 0.04058 1.79120 D31 -1.23932 -0.00020 0.00826 -0.05848 -0.05021 -1.28953 D32 -2.49539 0.00028 -0.01638 0.05885 0.04253 -2.45286 D33 0.79786 -0.00017 0.00788 -0.05611 -0.04827 0.74959 D34 0.13839 -0.00029 0.02270 -0.10323 -0.08042 0.05797 D35 -3.01914 -0.00166 0.00200 -0.10423 -0.10187 -3.12101 D36 3.12860 0.00030 -0.00132 0.01182 0.01035 3.13895 D37 -0.02893 -0.00107 -0.02203 0.01082 -0.01109 -0.04003 D38 -0.38425 -0.00019 -0.01716 0.10413 0.08721 -0.29704 D39 -2.59422 0.00032 -0.01758 0.10959 0.09208 -2.50215 D40 1.65435 0.00022 -0.01896 0.11860 0.09968 1.75403 D41 2.77141 0.00108 0.00102 0.10517 0.10650 2.87791 D42 0.56144 0.00158 0.00060 0.11063 0.11137 0.67281 D43 -1.47318 0.00148 -0.00078 0.11965 0.11898 -1.35420 D44 -1.07274 0.00003 -0.00293 0.03328 0.03052 -1.04222 D45 1.02334 0.00001 -0.00257 0.03171 0.02931 1.05264 D46 -3.13522 -0.00002 -0.00272 0.03198 0.02943 -3.10578 D47 1.14423 0.00014 -0.00311 0.03939 0.03608 1.18031 D48 -3.04288 0.00012 -0.00276 0.03782 0.03486 -3.00801 D49 -0.91824 0.00008 -0.00290 0.03809 0.03499 -0.88325 D50 -3.12826 0.00025 -0.00109 0.03031 0.02925 -3.09902 D51 -1.03219 0.00023 -0.00073 0.02874 0.02803 -1.00415 D52 1.09245 0.00020 -0.00088 0.02901 0.02816 1.12061 Item Value Threshold Converged? Maximum Force 0.016154 0.000450 NO RMS Force 0.001907 0.000300 NO Maximum Displacement 0.217664 0.001800 NO RMS Displacement 0.044871 0.001200 NO Predicted change in Energy=-1.063583D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033373 0.015461 0.025631 2 6 0 0.000050 0.027688 1.551905 3 6 0 1.445696 -0.100725 2.038858 4 6 0 2.375917 0.828804 1.308520 5 6 0 2.128901 1.437453 0.097016 6 6 0 0.726594 1.210516 -0.562293 7 6 0 0.845005 1.105100 -2.081567 8 1 0 1.378395 0.190067 -2.366464 9 1 0 -0.144417 1.081912 -2.557489 10 1 0 1.419710 1.946844 -2.468654 11 1 0 0.146937 2.120321 -0.336985 12 8 0 2.921692 2.211364 -0.539908 13 1 0 3.356172 0.996630 1.748495 14 1 0 1.738922 -1.167839 1.935886 15 1 0 1.469353 0.088938 3.124683 16 1 0 -0.423327 0.975907 1.909130 17 1 0 -0.620251 -0.780856 1.964046 18 1 0 0.435690 -0.914224 -0.327756 19 1 0 -1.069832 0.000684 -0.344900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526688 0.000000 3 C 2.500846 1.530852 0.000000 4 C 2.848159 2.519081 1.504237 0.000000 5 C 2.588935 2.938732 2.569730 1.378120 0.000000 6 C 1.533415 2.529186 3.000408 2.523076 1.566095 7 C 2.529653 3.882896 4.335061 3.729976 2.550504 8 H 2.783109 4.156900 4.415423 3.861159 2.861462 9 H 2.796812 4.244924 5.005347 4.621924 3.512945 10 H 3.473205 4.675841 4.950847 4.053565 2.710183 11 H 2.143464 2.822870 3.502064 3.056805 2.140758 12 O 3.724813 4.204772 3.764885 2.371926 1.277939 13 H 3.926827 3.498722 2.222255 1.087494 2.104258 14 H 2.861871 2.144855 1.111448 2.187677 3.212643 15 H 3.444954 2.153191 1.102519 2.160488 3.379388 16 H 2.149905 1.098170 2.160837 2.866730 3.163961 17 H 2.176235 1.099262 2.176307 3.463776 3.995564 18 H 1.099644 2.147115 2.698658 3.078966 2.928784 19 H 1.100799 2.177899 3.467055 3.910597 3.534330 6 7 8 9 10 6 C 0.000000 7 C 1.527523 0.000000 8 H 2.172830 1.096793 0.000000 9 H 2.180827 1.098179 1.775059 0.000000 10 H 2.157962 1.090255 1.760232 1.789552 0.000000 11 H 1.102049 2.135776 3.059600 2.468567 2.488786 12 O 2.412603 2.813034 3.131089 3.840224 2.458857 13 H 3.507160 4.581168 4.636274 5.550036 4.736786 14 H 3.594757 4.701624 4.525938 5.366449 5.403991 15 H 3.924719 5.341108 5.492832 5.989769 5.894039 16 H 2.735927 4.189394 4.705790 4.476574 4.848144 17 H 3.487398 4.697956 4.867299 4.913309 5.590226 18 H 2.157348 2.705746 2.502895 3.048408 3.706407 19 H 2.176718 2.811112 3.180629 2.630779 3.807321 11 12 13 14 15 11 H 0.000000 12 O 2.783654 0.000000 13 H 3.988872 2.627002 0.000000 14 H 4.302599 4.352874 2.708420 0.000000 15 H 4.225926 4.476965 2.505571 1.750826 0.000000 16 H 2.584554 4.325887 3.782969 3.044944 2.417958 17 H 3.781554 5.269585 4.360947 2.390867 2.543632 18 H 3.048266 3.999314 4.060961 2.624274 3.740873 19 H 2.444065 4.566990 4.996371 3.802175 4.300378 16 17 18 19 16 H 0.000000 17 H 1.768618 0.000000 18 H 3.051912 2.526887 0.000000 19 H 2.539622 2.478742 1.761802 0.000000 Stoichiometry C7H11O(1-) Framework group C1[X(C7H11O)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.474697 -1.433433 0.131008 2 6 0 -1.789589 -0.818441 -0.341878 3 6 0 -1.960898 0.572854 0.273312 4 6 0 -0.713295 1.404626 0.153429 5 6 0 0.558219 0.930515 -0.086748 6 6 0 0.730687 -0.606558 -0.332335 7 6 0 2.030540 -1.118605 0.285337 8 1 0 1.985556 -1.069246 1.380095 9 1 0 2.222456 -2.161946 0.001430 10 1 0 2.864492 -0.491855 -0.031467 11 1 0 0.815275 -0.720314 -1.425229 12 8 0 1.625967 1.627832 -0.169157 13 1 0 -0.811589 2.474153 0.323997 14 1 0 -2.283128 0.433993 1.327921 15 1 0 -2.815895 1.070084 -0.213812 16 1 0 -1.769217 -0.734273 -1.436628 17 1 0 -2.640326 -1.464024 -0.081401 18 1 0 -0.480391 -1.470571 1.230010 19 1 0 -0.380769 -2.474406 -0.214406 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9426543 1.9935950 1.2798123 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 282 symmetry adapted basis functions of A symmetry. 282 basis functions, 424 primitive gaussians, 298 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 377.2960963562 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 282 RedAO= T EigKep= 1.07D-05 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199222/Gau-1654404.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999975 -0.003955 0.001130 0.005747 Ang= -0.81 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) = -348.716319705 A.U. after 13 cycles NFock= 13 Conv=0.67D-08 -V/T= 2.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000256854 -0.000415353 -0.000010837 2 6 -0.000489592 -0.000044882 0.000047078 3 6 -0.000771362 -0.000637119 0.001062436 4 6 0.001646114 -0.001175141 0.001447028 5 6 -0.000543491 0.001626833 -0.003611599 6 6 0.001847794 0.000896686 0.002089814 7 6 0.000209749 -0.000494286 -0.001288945 8 1 -0.000399938 -0.000075343 0.000255735 9 1 0.000217926 0.000039707 -0.000275099 10 1 -0.000223903 0.000159934 0.000362068 11 1 0.000165773 -0.000134569 -0.000879740 12 8 -0.002127767 -0.000610959 0.001100096 13 1 0.000555837 0.000442516 0.000183975 14 1 -0.000272379 0.000280908 0.000143666 15 1 0.000370176 -0.000100521 -0.000329407 16 1 0.000182656 -0.000230589 0.000094831 17 1 -0.000116782 0.000109449 -0.000294408 18 1 -0.000330534 0.000080445 -0.000156463 19 1 0.000336578 0.000282283 0.000059770 ------------------------------------------------------------------- Cartesian Forces: Max 0.003611599 RMS 0.000881818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002542866 RMS 0.000484365 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -1.10D-03 DEPred=-1.06D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.67D-01 DXNew= 3.1452D+00 1.1015D+00 Trust test= 1.03D+00 RLast= 3.67D-01 DXMaxT set to 1.87D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00282 0.00341 0.00399 0.00547 0.00641 Eigenvalues --- 0.02375 0.02534 0.03459 0.03715 0.04226 Eigenvalues --- 0.04805 0.04973 0.05316 0.05438 0.05623 Eigenvalues --- 0.05891 0.06194 0.07483 0.07835 0.08127 Eigenvalues --- 0.09345 0.10191 0.11997 0.15122 0.15634 Eigenvalues --- 0.15822 0.16003 0.16013 0.17960 0.19530 Eigenvalues --- 0.22193 0.23699 0.26958 0.27818 0.27895 Eigenvalues --- 0.28666 0.28741 0.29117 0.31802 0.31875 Eigenvalues --- 0.31901 0.31931 0.31938 0.31957 0.31981 Eigenvalues --- 0.32064 0.32128 0.32145 0.33724 0.41794 Eigenvalues --- 0.88507 RFO step: Lambda=-3.05743738D-04 EMin= 2.81740664D-03 Quartic linear search produced a step of 0.17053. Iteration 1 RMS(Cart)= 0.03373834 RMS(Int)= 0.00056218 Iteration 2 RMS(Cart)= 0.00071408 RMS(Int)= 0.00017921 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00017921 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88502 0.00029 -0.00077 0.00106 0.00031 2.88533 R2 2.89773 0.00022 -0.00062 0.00134 0.00054 2.89828 R3 2.07803 -0.00016 -0.00020 -0.00031 -0.00051 2.07751 R4 2.08021 -0.00034 -0.00026 -0.00096 -0.00122 2.07899 R5 2.89289 0.00070 -0.00018 0.00186 0.00186 2.89475 R6 2.07524 -0.00024 -0.00010 -0.00063 -0.00072 2.07452 R7 2.07730 -0.00012 -0.00028 -0.00008 -0.00036 2.07695 R8 2.84260 0.00133 -0.00077 0.00428 0.00369 2.84628 R9 2.10033 -0.00035 -0.00001 -0.00110 -0.00111 2.09922 R10 2.08346 -0.00033 -0.00006 -0.00072 -0.00077 2.08269 R11 2.60427 0.00254 -0.00776 0.01279 0.00504 2.60930 R12 2.05507 0.00064 -0.00055 0.00219 0.00164 2.05671 R13 2.95949 -0.00178 -0.00173 -0.00762 -0.00955 2.94994 R14 2.41495 -0.00224 -0.00032 -0.00252 -0.00284 2.41211 R15 2.88660 0.00095 0.00021 0.00384 0.00404 2.89064 R16 2.08257 -0.00038 -0.00023 -0.00092 -0.00116 2.08141 R17 2.07264 -0.00020 -0.00022 -0.00026 -0.00048 2.07216 R18 2.07526 -0.00008 -0.00011 -0.00008 -0.00019 2.07506 R19 2.06028 -0.00012 -0.00058 0.00003 -0.00055 2.05973 A1 1.94573 0.00018 0.00015 0.00514 0.00474 1.95048 A2 1.89517 -0.00007 0.00002 0.00034 0.00051 1.89567 A3 1.93610 0.00012 0.00001 -0.00044 -0.00026 1.93584 A4 1.90104 0.00010 -0.00079 0.00052 -0.00019 1.90085 A5 1.92628 -0.00033 0.00045 -0.00426 -0.00357 1.92271 A6 1.85678 -0.00000 0.00014 -0.00153 -0.00148 1.85531 A7 1.91560 0.00015 -0.00073 0.00049 -0.00025 1.91535 A8 1.90041 0.00006 0.00086 0.00200 0.00285 1.90326 A9 1.93540 -0.00022 -0.00058 -0.00273 -0.00330 1.93210 A10 1.91031 -0.00018 0.00007 -0.00204 -0.00204 1.90827 A11 1.93042 0.00016 0.00033 0.00254 0.00293 1.93335 A12 1.87087 0.00001 0.00010 -0.00028 -0.00018 1.87069 A13 1.95811 -0.00021 -0.00071 -0.00300 -0.00374 1.95437 A14 1.87571 -0.00006 0.00094 -0.00058 0.00041 1.87612 A15 1.89559 0.00034 -0.00081 0.00353 0.00267 1.89826 A16 1.96618 0.00017 0.00172 0.00324 0.00496 1.97114 A17 1.93756 -0.00011 -0.00101 -0.00192 -0.00292 1.93464 A18 1.82425 -0.00011 -0.00009 -0.00101 -0.00110 1.82315 A19 2.20048 -0.00085 0.00119 -0.00337 -0.00307 2.19742 A20 2.04469 0.00071 0.00047 0.00487 0.00486 2.04955 A21 2.03652 0.00015 -0.00033 0.00050 -0.00031 2.03621 A22 2.05623 0.00049 0.00147 0.00451 0.00530 2.06153 A23 2.20733 0.00050 -0.00212 0.00094 -0.00086 2.20646 A24 2.01908 -0.00099 0.00058 -0.00547 -0.00458 2.01450 A25 1.97718 0.00032 0.00201 0.00666 0.00806 1.98524 A26 1.94548 -0.00017 -0.00121 -0.00234 -0.00327 1.94221 A27 1.88003 0.00006 0.00102 0.00236 0.00345 1.88348 A28 1.93832 -0.00009 -0.00098 -0.00242 -0.00314 1.93518 A29 1.83928 -0.00003 -0.00027 0.00017 -0.00003 1.83926 A30 1.87663 -0.00010 -0.00055 -0.00474 -0.00542 1.87121 A31 1.93224 -0.00030 -0.00033 -0.00202 -0.00236 1.92988 A32 1.94191 0.00058 0.00080 0.00415 0.00496 1.94686 A33 1.91846 -0.00055 -0.00091 -0.00412 -0.00503 1.91344 A34 1.88385 -0.00015 -0.00041 -0.00140 -0.00180 1.88205 A35 1.87082 0.00049 0.00078 0.00445 0.00522 1.87604 A36 1.91491 -0.00007 0.00008 -0.00100 -0.00091 1.91400 D1 -1.09072 -0.00008 0.00137 0.00236 0.00390 -1.08682 D2 1.00004 -0.00017 0.00154 0.00138 0.00300 1.00304 D3 3.05442 -0.00024 0.00184 0.00065 0.00257 3.05699 D4 1.00365 0.00011 0.00049 0.00640 0.00693 1.01058 D5 3.09442 0.00002 0.00066 0.00542 0.00603 3.10044 D6 -1.13439 -0.00005 0.00097 0.00469 0.00561 -1.12879 D7 3.03814 0.00014 0.00067 0.00450 0.00530 3.04344 D8 -1.15428 0.00005 0.00084 0.00352 0.00440 -1.14988 D9 0.90010 -0.00003 0.00115 0.00279 0.00397 0.90407 D10 0.81475 -0.00006 -0.00905 -0.03460 -0.04374 0.77100 D11 3.01605 -0.00006 -0.00975 -0.03446 -0.04423 2.97183 D12 -1.21239 -0.00024 -0.01048 -0.04010 -0.05056 -1.26295 D13 -1.27616 -0.00015 -0.00865 -0.03856 -0.04721 -1.32337 D14 0.92515 -0.00016 -0.00935 -0.03841 -0.04769 0.87746 D15 2.97989 -0.00033 -0.01007 -0.04405 -0.05402 2.92587 D16 2.97464 -0.00002 -0.00861 -0.03460 -0.04330 2.93134 D17 -1.10724 -0.00002 -0.00931 -0.03445 -0.04378 -1.15102 D18 0.94751 -0.00019 -0.01004 -0.04009 -0.05012 0.89739 D19 0.81990 -0.00000 0.00175 0.00900 0.01071 0.83061 D20 -1.35069 -0.00003 -0.00063 0.00729 0.00661 -1.34407 D21 2.96829 -0.00004 -0.00061 0.00705 0.00639 2.97468 D22 -1.26481 -0.00006 0.00110 0.00751 0.00862 -1.25618 D23 2.84779 -0.00009 -0.00128 0.00580 0.00453 2.85232 D24 0.88358 -0.00010 -0.00126 0.00556 0.00431 0.88788 D25 2.96090 -0.00006 0.00074 0.00759 0.00834 2.96924 D26 0.79031 -0.00010 -0.00163 0.00587 0.00425 0.79456 D27 -1.17390 -0.00011 -0.00161 0.00564 0.00403 -1.16988 D28 -0.32830 0.00010 0.00496 0.01421 0.01913 -0.30917 D29 2.87415 -0.00007 -0.01053 -0.02653 -0.03715 2.83700 D30 1.79120 -0.00001 0.00692 0.01361 0.02053 1.81173 D31 -1.28953 -0.00018 -0.00856 -0.02713 -0.03575 -1.32528 D32 -2.45286 -0.00011 0.00725 0.01314 0.02039 -2.43247 D33 0.74959 -0.00028 -0.00823 -0.02760 -0.03589 0.71371 D34 0.05797 -0.00015 -0.01371 -0.04711 -0.06083 -0.00286 D35 -3.12101 -0.00034 -0.01737 -0.04799 -0.06531 3.09687 D36 3.13895 0.00004 0.00177 -0.00640 -0.00478 3.13418 D37 -0.04003 -0.00015 -0.00189 -0.00729 -0.00925 -0.04928 D38 -0.29704 0.00020 0.01487 0.05552 0.07050 -0.22654 D39 -2.50215 0.00025 0.01570 0.05536 0.07108 -2.43107 D40 1.75403 0.00042 0.01700 0.06206 0.07903 1.83306 D41 2.87791 0.00034 0.01816 0.05620 0.07443 2.95235 D42 0.67281 0.00039 0.01899 0.05604 0.07502 0.74782 D43 -1.35420 0.00057 0.02029 0.06274 0.08297 -1.27124 D44 -1.04222 -0.00003 0.00520 0.00914 0.01454 -1.02768 D45 1.05264 -0.00004 0.00500 0.00877 0.01396 1.06660 D46 -3.10578 -0.00011 0.00502 0.00746 0.01267 -3.09311 D47 1.18031 0.00019 0.00615 0.01426 0.02022 1.20053 D48 -3.00801 0.00018 0.00595 0.01389 0.01964 -2.98837 D49 -0.88325 0.00012 0.00597 0.01258 0.01835 -0.86490 D50 -3.09902 0.00005 0.00499 0.01049 0.01548 -3.08353 D51 -1.00415 0.00004 0.00478 0.01012 0.01491 -0.98925 D52 1.12061 -0.00002 0.00480 0.00881 0.01362 1.13422 Item Value Threshold Converged? Maximum Force 0.002543 0.000450 NO RMS Force 0.000484 0.000300 NO Maximum Displacement 0.159807 0.001800 NO RMS Displacement 0.033701 0.001200 NO Predicted change in Energy=-2.031410D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049649 0.031386 0.032264 2 6 0 0.004513 0.030637 1.558155 3 6 0 1.455900 -0.120017 2.024309 4 6 0 2.382293 0.817438 1.295218 5 6 0 2.108230 1.465008 0.106896 6 6 0 0.720431 1.216525 -0.563272 7 6 0 0.864223 1.079384 -2.079974 8 1 0 1.389476 0.151197 -2.334888 9 1 0 -0.114378 1.059576 -2.577689 10 1 0 1.456403 1.908063 -2.468092 11 1 0 0.136086 2.130499 -0.372600 12 8 0 2.866885 2.295931 -0.495846 13 1 0 3.359190 1.002047 1.738077 14 1 0 1.736651 -1.187878 1.902382 15 1 0 1.498728 0.053331 3.111858 16 1 0 -0.400462 0.980238 1.931507 17 1 0 -0.622235 -0.773443 1.968771 18 1 0 0.396123 -0.903984 -0.335148 19 1 0 -1.090577 0.038105 -0.323775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526852 0.000000 3 C 2.501568 1.531836 0.000000 4 C 2.850838 2.518339 1.506188 0.000000 5 C 2.591772 2.930733 2.571830 1.380784 0.000000 6 C 1.533702 2.533638 3.003804 2.524885 1.561043 7 C 2.528836 3.882648 4.316687 3.710131 2.545321 8 H 2.772877 4.133816 4.368131 3.821941 2.864439 9 H 2.805926 4.263573 5.003559 4.614261 3.508754 10 H 3.470143 4.673690 4.928973 4.026069 2.692905 11 H 2.145854 2.855617 3.542867 3.090500 2.135918 12 O 3.730045 4.188514 3.765483 2.372483 1.276436 13 H 3.933467 3.497123 2.227885 1.088362 2.107127 14 H 2.859163 2.145594 1.110862 2.192441 3.224848 15 H 3.447006 2.155734 1.102110 2.159798 3.375518 16 H 2.151863 1.097788 2.159920 2.859213 3.139704 17 H 2.173858 1.099073 2.179150 3.465800 3.991576 18 H 1.099374 2.147434 2.702734 3.092937 2.956152 19 H 1.100154 2.177370 3.467427 3.910157 3.529007 6 7 8 9 10 6 C 0.000000 7 C 1.529663 0.000000 8 H 2.172825 1.096541 0.000000 9 H 2.186187 1.098076 1.773607 0.000000 10 H 2.155973 1.089964 1.763179 1.788657 0.000000 11 H 1.101436 2.133107 3.056009 2.464147 2.486724 12 O 2.403524 2.828445 3.188212 3.840647 2.455536 13 H 3.507885 4.561618 4.603560 5.540291 4.704606 14 H 3.590726 4.664844 4.457366 5.343070 5.363249 15 H 3.932601 5.330150 5.448720 5.998799 5.880277 16 H 2.745206 4.207283 4.700352 4.518959 4.864697 17 H 3.489121 4.694130 4.839774 4.928303 5.585424 18 H 2.157261 2.682775 2.469639 3.024099 3.685275 19 H 2.173886 2.826612 3.195000 2.660168 3.818631 11 12 13 14 15 11 H 0.000000 12 O 2.738580 0.000000 13 H 4.014569 2.628100 0.000000 14 H 4.330009 4.377882 2.730458 0.000000 15 H 4.279354 4.462806 2.499731 1.749297 0.000000 16 H 2.630569 4.277692 3.764688 3.044475 2.420601 17 H 3.806566 5.260166 4.365470 2.395936 2.547291 18 H 3.045835 4.045979 4.087907 2.623767 3.743534 19 H 2.425943 4.559484 4.998084 3.801583 4.302128 16 17 18 19 16 H 0.000000 17 H 1.768041 0.000000 18 H 3.053288 2.522328 0.000000 19 H 2.539718 2.476635 1.760096 0.000000 Stoichiometry C7H11O(1-) Framework group C1[X(C7H11O)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.481909 -1.439026 0.090686 2 6 0 -1.790552 -0.798071 -0.365282 3 6 0 -1.954606 0.572317 0.299281 4 6 0 -0.701134 1.401325 0.198505 5 6 0 0.563180 0.925955 -0.088024 6 6 0 0.735591 -0.606559 -0.329953 7 6 0 2.015519 -1.122067 0.330277 8 1 0 1.925085 -1.091003 1.422641 9 1 0 2.229546 -2.159205 0.039916 10 1 0 2.853739 -0.483045 0.052682 11 1 0 0.862597 -0.718045 -1.418347 12 8 0 1.623346 1.624334 -0.220707 13 1 0 -0.793102 2.472154 0.369962 14 1 0 -2.275437 0.398369 1.348482 15 1 0 -2.807315 1.092405 -0.166594 16 1 0 -1.767319 -0.672826 -1.455655 17 1 0 -2.644368 -1.449424 -0.131401 18 1 0 -0.495156 -1.522210 1.186828 19 1 0 -0.391566 -2.465089 -0.295800 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9295868 1.9942203 1.2858382 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 282 symmetry adapted basis functions of A symmetry. 282 basis functions, 424 primitive gaussians, 298 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 377.3229160086 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 282 RedAO= T EigKep= 1.05D-05 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199222/Gau-1654404.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.002807 0.001115 0.001737 Ang= -0.40 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) = -348.716532211 A.U. after 13 cycles NFock= 13 Conv=0.21D-08 -V/T= 2.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000151250 -0.000293133 0.000027369 2 6 -0.000027699 -0.000036765 0.000056980 3 6 -0.000244567 -0.000528144 -0.000006343 4 6 0.000721168 -0.000468322 0.000254523 5 6 -0.000502636 0.001166970 -0.000039646 6 6 0.000413785 0.000449416 0.000916994 7 6 0.000301140 -0.000411654 -0.000590271 8 1 -0.000079908 -0.000121819 0.000088023 9 1 0.000070196 0.000041231 0.000018126 10 1 -0.000069973 0.000343199 0.000071155 11 1 0.000158132 0.000082438 -0.000257328 12 8 -0.000259530 -0.000587215 -0.000448932 13 1 -0.000238306 0.000359032 0.000175633 14 1 -0.000172352 0.000035382 -0.000057776 15 1 0.000179040 0.000065378 -0.000227663 16 1 0.000063832 -0.000012040 -0.000041425 17 1 0.000000517 -0.000064403 -0.000037319 18 1 -0.000159572 -0.000105659 0.000104528 19 1 -0.000002017 0.000086106 -0.000006627 ------------------------------------------------------------------- Cartesian Forces: Max 0.001166970 RMS 0.000323833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000615253 RMS 0.000174439 Search for a local minimum. Step number 7 out of a maximum of 114 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 6 7 DE= -2.13D-04 DEPred=-2.03D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.67D-01 DXNew= 3.1452D+00 8.0080D-01 Trust test= 1.05D+00 RLast= 2.67D-01 DXMaxT set to 1.87D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00252 0.00288 0.00475 0.00547 0.00674 Eigenvalues --- 0.02452 0.02553 0.03551 0.03730 0.04267 Eigenvalues --- 0.04849 0.05021 0.05315 0.05428 0.05642 Eigenvalues --- 0.05893 0.06111 0.07537 0.07838 0.08192 Eigenvalues --- 0.09302 0.10147 0.11996 0.15307 0.15484 Eigenvalues --- 0.15766 0.16003 0.16020 0.17993 0.19600 Eigenvalues --- 0.22168 0.23787 0.26218 0.27747 0.27912 Eigenvalues --- 0.28470 0.28744 0.29125 0.31781 0.31872 Eigenvalues --- 0.31905 0.31937 0.31944 0.31968 0.31991 Eigenvalues --- 0.32099 0.32143 0.32161 0.33632 0.40601 Eigenvalues --- 0.88503 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 RFO step: Lambda=-8.88136437D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.39814 -0.39814 Iteration 1 RMS(Cart)= 0.01898312 RMS(Int)= 0.00021243 Iteration 2 RMS(Cart)= 0.00022931 RMS(Int)= 0.00009183 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00009183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88533 -0.00014 0.00012 -0.00061 -0.00052 2.88481 R2 2.89828 0.00040 0.00022 0.00188 0.00200 2.90028 R3 2.07751 -0.00001 -0.00020 -0.00013 -0.00033 2.07719 R4 2.07899 0.00000 -0.00049 0.00001 -0.00047 2.07852 R5 2.89475 0.00003 0.00074 -0.00061 0.00020 2.89495 R6 2.07452 -0.00005 -0.00029 -0.00023 -0.00052 2.07400 R7 2.07695 0.00003 -0.00014 0.00000 -0.00014 2.07681 R8 2.84628 0.00040 0.00147 0.00003 0.00160 2.84788 R9 2.09922 -0.00007 -0.00044 -0.00015 -0.00059 2.09864 R10 2.08269 -0.00021 -0.00031 -0.00070 -0.00101 2.08167 R11 2.60930 0.00053 0.00200 -0.00239 -0.00035 2.60895 R12 2.05671 -0.00008 0.00065 -0.00089 -0.00024 2.05647 R13 2.94994 -0.00062 -0.00380 -0.00075 -0.00462 2.94532 R14 2.41211 -0.00032 -0.00113 0.00011 -0.00102 2.41109 R15 2.89064 0.00044 0.00161 0.00110 0.00271 2.89335 R16 2.08141 -0.00006 -0.00046 -0.00012 -0.00058 2.08084 R17 2.07216 0.00004 -0.00019 -0.00001 -0.00020 2.07196 R18 2.07506 -0.00007 -0.00008 -0.00035 -0.00043 2.07463 R19 2.05973 0.00020 -0.00022 0.00045 0.00023 2.05997 A1 1.95048 -0.00003 0.00189 0.00123 0.00283 1.95330 A2 1.89567 -0.00016 0.00020 -0.00193 -0.00165 1.89402 A3 1.93584 0.00010 -0.00010 0.00017 0.00016 1.93600 A4 1.90085 0.00016 -0.00007 0.00138 0.00136 1.90220 A5 1.92271 -0.00005 -0.00142 -0.00053 -0.00184 1.92087 A6 1.85531 -0.00002 -0.00059 -0.00039 -0.00103 1.85428 A7 1.91535 -0.00008 -0.00010 -0.00049 -0.00064 1.91472 A8 1.90326 0.00005 0.00113 0.00005 0.00119 1.90445 A9 1.93210 -0.00003 -0.00131 -0.00030 -0.00159 1.93051 A10 1.90827 -0.00004 -0.00081 0.00004 -0.00078 1.90749 A11 1.93335 0.00008 0.00117 -0.00011 0.00110 1.93445 A12 1.87069 0.00002 -0.00007 0.00084 0.00076 1.87145 A13 1.95437 0.00010 -0.00149 0.00005 -0.00143 1.95295 A14 1.87612 -0.00010 0.00016 0.00012 0.00030 1.87642 A15 1.89826 0.00007 0.00106 -0.00041 0.00062 1.89888 A16 1.97114 0.00012 0.00197 0.00148 0.00345 1.97459 A17 1.93464 -0.00023 -0.00116 -0.00205 -0.00321 1.93144 A18 1.82315 0.00005 -0.00044 0.00085 0.00042 1.82357 A19 2.19742 -0.00024 -0.00122 -0.00090 -0.00256 2.19486 A20 2.04955 0.00016 0.00194 0.00092 0.00248 2.05203 A21 2.03621 0.00008 -0.00012 0.00004 -0.00045 2.03576 A22 2.06153 -0.00000 0.00211 -0.00013 0.00175 2.06328 A23 2.20646 0.00053 -0.00034 0.00197 0.00174 2.20820 A24 2.01450 -0.00052 -0.00182 -0.00166 -0.00337 2.01114 A25 1.98524 0.00022 0.00321 0.00255 0.00548 1.99073 A26 1.94221 -0.00004 -0.00130 -0.00107 -0.00224 1.93996 A27 1.88348 0.00008 0.00137 0.00179 0.00319 1.88667 A28 1.93518 -0.00023 -0.00125 -0.00287 -0.00400 1.93118 A29 1.83926 -0.00003 -0.00001 0.00031 0.00032 1.83957 A30 1.87121 0.00001 -0.00216 -0.00066 -0.00287 1.86833 A31 1.92988 -0.00008 -0.00094 0.00016 -0.00077 1.92911 A32 1.94686 0.00004 0.00197 -0.00089 0.00109 1.94795 A33 1.91344 -0.00024 -0.00200 -0.00107 -0.00307 1.91037 A34 1.88205 0.00002 -0.00072 0.00054 -0.00018 1.88187 A35 1.87604 0.00025 0.00208 0.00196 0.00404 1.88008 A36 1.91400 0.00002 -0.00036 -0.00057 -0.00093 1.91306 D1 -1.08682 0.00003 0.00155 0.00612 0.00774 -1.07908 D2 1.00304 -0.00003 0.00119 0.00591 0.00713 1.01017 D3 3.05699 0.00001 0.00102 0.00679 0.00785 3.06484 D4 1.01058 0.00010 0.00276 0.00733 0.01010 1.02068 D5 3.10044 0.00004 0.00240 0.00712 0.00949 3.10993 D6 -1.12879 0.00008 0.00223 0.00800 0.01021 -1.11858 D7 3.04344 0.00005 0.00211 0.00580 0.00797 3.05141 D8 -1.14988 -0.00002 0.00175 0.00559 0.00735 -1.14253 D9 0.90407 0.00002 0.00158 0.00647 0.00807 0.91214 D10 0.77100 -0.00002 -0.01742 -0.00698 -0.02445 0.74656 D11 2.97183 -0.00019 -0.01761 -0.00971 -0.02733 2.94449 D12 -1.26295 -0.00016 -0.02013 -0.01003 -0.03016 -1.29311 D13 -1.32337 0.00009 -0.01879 -0.00626 -0.02506 -1.34842 D14 0.87746 -0.00007 -0.01899 -0.00899 -0.02794 0.84951 D15 2.92587 -0.00005 -0.02151 -0.00930 -0.03077 2.89510 D16 2.93134 0.00005 -0.01724 -0.00628 -0.02357 2.90777 D17 -1.15102 -0.00012 -0.01743 -0.00901 -0.02646 -1.17748 D18 0.89739 -0.00009 -0.01995 -0.00933 -0.02928 0.86811 D19 0.83061 0.00013 0.00426 0.00852 0.01276 0.84337 D20 -1.34407 -0.00000 0.00263 0.00652 0.00913 -1.33495 D21 2.97468 -0.00004 0.00255 0.00567 0.00819 2.98287 D22 -1.25618 0.00014 0.00343 0.00872 0.01217 -1.24402 D23 2.85232 0.00000 0.00180 0.00673 0.00853 2.86085 D24 0.88788 -0.00003 0.00171 0.00588 0.00760 0.89548 D25 2.96924 0.00010 0.00332 0.00773 0.01106 2.98030 D26 0.79456 -0.00004 0.00169 0.00574 0.00742 0.80198 D27 -1.16988 -0.00008 0.00160 0.00488 0.00649 -1.16339 D28 -0.30917 -0.00008 0.00762 -0.02230 -0.01469 -0.32387 D29 2.83700 -0.00015 -0.01479 -0.04103 -0.05587 2.78113 D30 1.81173 -0.00006 0.00817 -0.02101 -0.01283 1.79890 D31 -1.32528 -0.00013 -0.01423 -0.03975 -0.05401 -1.37929 D32 -2.43247 -0.00007 0.00812 -0.02035 -0.01224 -2.44471 D33 0.71371 -0.00014 -0.01429 -0.03909 -0.05341 0.66029 D34 -0.00286 -0.00003 -0.02422 0.02042 -0.00379 -0.00665 D35 3.09687 0.00032 -0.02600 0.02585 -0.00012 3.09675 D36 3.13418 0.00003 -0.00190 0.03902 0.03705 -3.11196 D37 -0.04928 0.00039 -0.00368 0.04445 0.04072 -0.00856 D38 -0.22654 0.00011 0.02807 -0.00471 0.02339 -0.20315 D39 -2.43107 0.00018 0.02830 -0.00293 0.02537 -2.40569 D40 1.83306 0.00030 0.03147 -0.00093 0.03052 1.86358 D41 2.95235 -0.00023 0.02963 -0.00963 0.02002 2.97237 D42 0.74782 -0.00016 0.02987 -0.00785 0.02201 0.76983 D43 -1.27124 -0.00004 0.03303 -0.00585 0.02715 -1.24408 D44 -1.02768 0.00002 0.00579 -0.00891 -0.00304 -1.03072 D45 1.06660 0.00002 0.00556 -0.00871 -0.00307 1.06353 D46 -3.09311 -0.00009 0.00504 -0.01075 -0.00563 -3.09874 D47 1.20053 0.00009 0.00805 -0.00862 -0.00065 1.19987 D48 -2.98837 0.00010 0.00782 -0.00842 -0.00068 -2.98906 D49 -0.86490 -0.00002 0.00731 -0.01046 -0.00324 -0.86814 D50 -3.08353 -0.00005 0.00616 -0.01009 -0.00392 -3.08746 D51 -0.98925 -0.00005 0.00593 -0.00989 -0.00395 -0.99320 D52 1.13422 -0.00016 0.00542 -0.01193 -0.00651 1.12771 Item Value Threshold Converged? Maximum Force 0.000615 0.000450 NO RMS Force 0.000174 0.000300 YES Maximum Displacement 0.063763 0.001800 NO RMS Displacement 0.018975 0.001200 NO Predicted change in Energy=-4.561337D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.061639 0.042310 0.036837 2 6 0 0.007207 0.030250 1.561813 3 6 0 1.462443 -0.132673 2.011907 4 6 0 2.383382 0.817951 1.291260 5 6 0 2.101523 1.474298 0.109815 6 6 0 0.718532 1.220273 -0.562515 7 6 0 0.875092 1.065474 -2.077699 8 1 0 1.402023 0.134125 -2.316652 9 1 0 -0.098567 1.040167 -2.584275 10 1 0 1.469034 1.892174 -2.467690 11 1 0 0.136527 2.139025 -0.390315 12 8 0 2.850745 2.315993 -0.488619 13 1 0 3.344310 1.035789 1.753237 14 1 0 1.738537 -1.199032 1.870569 15 1 0 1.516818 0.023976 3.100930 16 1 0 -0.387361 0.979214 1.946939 17 1 0 -0.620853 -0.773395 1.971076 18 1 0 0.365540 -0.898018 -0.339382 19 1 0 -1.105460 0.066141 -0.309082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526577 0.000000 3 C 2.500869 1.531940 0.000000 4 C 2.855403 2.517912 1.507033 0.000000 5 C 2.595224 2.929119 2.570747 1.380598 0.000000 6 C 1.534760 2.536712 3.001919 2.523900 1.558596 7 C 2.528952 3.882134 4.301793 3.699472 2.540962 8 H 2.773022 4.122959 4.337195 3.801014 2.858864 9 H 2.804873 4.268626 4.993716 4.607518 3.505280 10 H 3.469526 4.673392 4.915978 4.014933 2.686669 11 H 2.148940 2.876536 3.562210 3.101821 2.133823 12 O 3.731987 4.185045 3.765101 2.372874 1.275895 13 H 3.941258 3.490560 2.230165 1.088236 2.106572 14 H 2.853793 2.145686 1.110551 2.195368 3.221600 15 H 3.446814 2.155887 1.101574 2.157831 3.375216 16 H 2.152295 1.097514 2.159233 2.851831 3.132839 17 H 2.172412 1.099000 2.179980 3.466981 3.990959 18 H 1.099200 2.145840 2.705090 3.110503 2.973769 19 H 1.099904 2.177054 3.467080 3.911308 3.527481 6 7 8 9 10 6 C 0.000000 7 C 1.531097 0.000000 8 H 2.173447 1.096433 0.000000 9 H 2.188059 1.097848 1.773219 0.000000 10 H 2.155085 1.090088 1.765797 1.787982 0.000000 11 H 1.101131 2.131961 3.054813 2.464999 2.480322 12 O 2.398416 2.827044 3.193908 3.836398 2.450606 13 H 3.505917 4.557849 4.598855 5.537818 4.697476 14 H 3.579573 4.632747 4.407195 5.313623 5.333729 15 H 3.935634 5.321159 5.419917 5.996971 5.873838 16 H 2.752902 4.218879 4.700455 4.540817 4.875310 17 H 3.491096 4.691681 4.827031 4.930823 5.583505 18 H 2.159062 2.671459 2.459514 3.001916 3.678663 19 H 2.173291 2.837122 3.212853 2.671902 3.823872 11 12 13 14 15 11 H 0.000000 12 O 2.721757 0.000000 13 H 4.012707 2.628393 0.000000 14 H 4.338278 4.377005 2.754396 0.000000 15 H 4.308994 4.462910 2.485913 1.748913 0.000000 16 H 2.661273 4.266644 3.737122 3.044672 2.422823 17 H 3.825177 5.257986 4.363841 2.399581 2.545979 18 H 3.046091 4.065512 4.122103 2.619086 3.743162 19 H 2.417846 4.554737 4.999382 3.799981 4.301895 16 17 18 19 16 H 0.000000 17 H 1.768259 0.000000 18 H 3.052560 2.515297 0.000000 19 H 2.537519 2.477657 1.759079 0.000000 Stoichiometry C7H11O(1-) Framework group C1[X(C7H11O)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.490388 -1.441235 0.069416 2 6 0 -1.796031 -0.783832 -0.370532 3 6 0 -1.946439 0.576939 0.316868 4 6 0 -0.691251 1.403759 0.207215 5 6 0 0.568025 0.922904 -0.091198 6 6 0 0.734286 -0.607946 -0.332193 7 6 0 2.003331 -1.127084 0.349185 8 1 0 1.895230 -1.093965 1.439774 9 1 0 2.219476 -2.165059 0.064301 10 1 0 2.846360 -0.490648 0.079849 11 1 0 0.882341 -0.718688 -1.417691 12 8 0 1.630998 1.614298 -0.232512 13 1 0 -0.783351 2.479625 0.342445 14 1 0 -2.254494 0.388557 1.367076 15 1 0 -2.801897 1.107808 -0.130162 16 1 0 -1.777468 -0.640392 -1.458475 17 1 0 -2.652426 -1.433749 -0.142506 18 1 0 -0.505667 -1.550412 1.163073 19 1 0 -0.405287 -2.458488 -0.340151 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9280760 1.9947543 1.2890421 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 282 symmetry adapted basis functions of A symmetry. 282 basis functions, 424 primitive gaussians, 298 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 377.4065045613 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 282 RedAO= T EigKep= 1.05D-05 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199222/Gau-1654404.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999996 -0.001060 0.000239 0.002500 Ang= -0.31 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) = -348.716557656 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037058 0.000015289 -0.000029136 2 6 0.000072691 -0.000066893 0.000054107 3 6 -0.000218186 0.000213800 0.000093788 4 6 0.000091326 0.000268035 0.000948188 5 6 -0.000395306 0.000484036 -0.000010050 6 6 0.000037827 -0.000541105 -0.000429572 7 6 0.000029320 -0.000094606 -0.000183777 8 1 0.000065161 -0.000004217 0.000012360 9 1 -0.000149278 0.000013687 -0.000000081 10 1 0.000032352 0.000062977 -0.000075476 11 1 0.000149829 0.000065382 0.000173480 12 8 0.000269865 0.000299396 -0.000164674 13 1 0.000153958 -0.000530194 -0.000224114 14 1 -0.000096988 -0.000005207 -0.000194922 15 1 0.000143539 0.000015370 -0.000044291 16 1 0.000021203 0.000094297 0.000038060 17 1 -0.000065288 -0.000180991 0.000055724 18 1 0.000016747 -0.000113219 0.000006631 19 1 -0.000121714 0.000004163 -0.000026246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000948188 RMS 0.000221571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000640917 RMS 0.000131533 Search for a local minimum. Step number 8 out of a maximum of 114 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 6 7 8 DE= -2.54D-05 DEPred=-4.56D-05 R= 5.58D-01 TightC=F SS= 1.41D+00 RLast= 1.57D-01 DXNew= 3.1452D+00 4.7195D-01 Trust test= 5.58D-01 RLast= 1.57D-01 DXMaxT set to 1.87D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00186 0.00293 0.00512 0.00666 0.00835 Eigenvalues --- 0.02458 0.02769 0.03542 0.03726 0.04266 Eigenvalues --- 0.04841 0.05025 0.05322 0.05428 0.05641 Eigenvalues --- 0.05888 0.06112 0.07588 0.07830 0.08218 Eigenvalues --- 0.09256 0.09990 0.12014 0.15420 0.15581 Eigenvalues --- 0.15738 0.16008 0.16018 0.17842 0.19601 Eigenvalues --- 0.22045 0.23792 0.26469 0.27753 0.27934 Eigenvalues --- 0.28314 0.28755 0.29209 0.31775 0.31878 Eigenvalues --- 0.31914 0.31937 0.31947 0.31976 0.32036 Eigenvalues --- 0.32111 0.32144 0.32166 0.33722 0.39604 Eigenvalues --- 0.89079 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 RFO step: Lambda=-4.19583281D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.70397 0.50804 -0.21201 Iteration 1 RMS(Cart)= 0.00569365 RMS(Int)= 0.00006093 Iteration 2 RMS(Cart)= 0.00003587 RMS(Int)= 0.00005056 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88481 0.00018 0.00022 0.00010 0.00031 2.88512 R2 2.90028 0.00017 -0.00048 0.00126 0.00072 2.90100 R3 2.07719 0.00010 -0.00001 0.00027 0.00026 2.07744 R4 2.07852 0.00012 -0.00012 0.00041 0.00029 2.07880 R5 2.89495 -0.00012 0.00034 -0.00068 -0.00030 2.89465 R6 2.07400 0.00009 0.00000 0.00022 0.00022 2.07422 R7 2.07681 0.00019 -0.00003 0.00044 0.00041 2.07722 R8 2.84788 -0.00004 0.00031 -0.00064 -0.00027 2.84761 R9 2.09864 0.00001 -0.00006 0.00006 -0.00000 2.09863 R10 2.08167 -0.00003 0.00014 -0.00019 -0.00006 2.08162 R11 2.60895 0.00064 0.00117 0.00020 0.00139 2.61034 R12 2.05647 -0.00006 0.00042 -0.00052 -0.00010 2.05637 R13 2.94532 0.00030 -0.00066 0.00096 0.00025 2.94557 R14 2.41109 0.00043 -0.00030 0.00046 0.00016 2.41125 R15 2.89335 0.00024 0.00005 0.00068 0.00074 2.89409 R16 2.08084 0.00000 -0.00007 0.00021 0.00014 2.08097 R17 2.07196 0.00003 -0.00004 0.00022 0.00018 2.07214 R18 2.07463 0.00013 0.00009 0.00018 0.00027 2.07490 R19 2.05997 0.00009 -0.00019 0.00056 0.00037 2.06034 A1 1.95330 0.00007 0.00017 0.00052 0.00052 1.95383 A2 1.89402 -0.00003 0.00060 -0.00136 -0.00072 1.89330 A3 1.93600 -0.00005 -0.00010 0.00013 0.00008 1.93608 A4 1.90220 -0.00000 -0.00044 0.00072 0.00031 1.90251 A5 1.92087 0.00000 -0.00021 0.00007 -0.00008 1.92079 A6 1.85428 0.00001 -0.00001 -0.00012 -0.00016 1.85412 A7 1.91472 -0.00007 0.00014 -0.00110 -0.00097 1.91375 A8 1.90445 0.00009 0.00025 0.00049 0.00074 1.90519 A9 1.93051 -0.00003 -0.00023 -0.00003 -0.00026 1.93026 A10 1.90749 -0.00003 -0.00020 0.00037 0.00016 1.90765 A11 1.93445 0.00003 0.00030 -0.00050 -0.00019 1.93425 A12 1.87145 0.00002 -0.00026 0.00084 0.00058 1.87203 A13 1.95295 0.00024 -0.00037 0.00028 -0.00006 1.95288 A14 1.87642 -0.00025 -0.00000 -0.00143 -0.00143 1.87499 A15 1.89888 0.00013 0.00038 0.00132 0.00168 1.90056 A16 1.97459 -0.00002 0.00003 -0.00050 -0.00048 1.97411 A17 1.93144 -0.00019 0.00033 -0.00059 -0.00027 1.93117 A18 1.82357 0.00009 -0.00036 0.00101 0.00066 1.82423 A19 2.19486 -0.00013 0.00011 -0.00071 -0.00083 2.19402 A20 2.05203 -0.00006 0.00030 0.00010 0.00020 2.05224 A21 2.03576 0.00020 0.00007 0.00117 0.00105 2.03681 A22 2.06328 -0.00012 0.00061 -0.00050 -0.00004 2.06324 A23 2.20820 0.00002 -0.00070 0.00080 0.00017 2.20837 A24 2.01114 0.00011 0.00003 -0.00007 0.00003 2.01116 A25 1.99073 0.00003 0.00009 0.00129 0.00121 1.99194 A26 1.93996 -0.00008 -0.00003 0.00007 0.00011 1.94007 A27 1.88667 -0.00001 -0.00021 -0.00016 -0.00035 1.88632 A28 1.93118 0.00014 0.00052 -0.00006 0.00053 1.93170 A29 1.83957 -0.00015 -0.00010 -0.00160 -0.00169 1.83789 A30 1.86833 0.00006 -0.00030 0.00032 -0.00001 1.86832 A31 1.92911 -0.00001 -0.00027 0.00020 -0.00007 1.92904 A32 1.94795 -0.00011 0.00073 -0.00116 -0.00043 1.94752 A33 1.91037 0.00008 -0.00016 0.00016 0.00000 1.91037 A34 1.88187 0.00007 -0.00033 0.00059 0.00026 1.88213 A35 1.88008 -0.00003 -0.00009 0.00046 0.00037 1.88045 A36 1.91306 0.00001 0.00008 -0.00020 -0.00011 1.91295 D1 -1.07908 0.00002 -0.00147 0.00159 0.00017 -1.07891 D2 1.01017 -0.00001 -0.00148 0.00168 0.00023 1.01040 D3 3.06484 0.00005 -0.00178 0.00299 0.00123 3.06607 D4 1.02068 0.00004 -0.00152 0.00191 0.00040 1.02108 D5 3.10993 0.00001 -0.00153 0.00200 0.00046 3.11039 D6 -1.11858 0.00007 -0.00183 0.00331 0.00146 -1.11712 D7 3.05141 0.00000 -0.00124 0.00103 -0.00017 3.05123 D8 -1.14253 -0.00003 -0.00124 0.00112 -0.00011 -1.14264 D9 0.91214 0.00003 -0.00155 0.00243 0.00089 0.91304 D10 0.74656 -0.00009 -0.00204 -0.00500 -0.00707 0.73949 D11 2.94449 0.00006 -0.00129 -0.00400 -0.00529 2.93921 D12 -1.29311 0.00008 -0.00179 -0.00366 -0.00545 -1.29856 D13 -1.34842 -0.00009 -0.00259 -0.00411 -0.00670 -1.35512 D14 0.84951 0.00006 -0.00184 -0.00310 -0.00492 0.84459 D15 2.89510 0.00008 -0.00234 -0.00277 -0.00509 2.89001 D16 2.90777 -0.00010 -0.00220 -0.00442 -0.00665 2.90113 D17 -1.17748 0.00005 -0.00145 -0.00341 -0.00487 -1.18234 D18 0.86811 0.00007 -0.00196 -0.00308 -0.00503 0.86308 D19 0.84337 0.00006 -0.00151 0.00608 0.00457 0.84794 D20 -1.33495 0.00010 -0.00130 0.00753 0.00622 -1.32873 D21 2.98287 0.00006 -0.00107 0.00644 0.00536 2.98823 D22 -1.24402 0.00001 -0.00177 0.00592 0.00415 -1.23986 D23 2.86085 0.00005 -0.00157 0.00737 0.00581 2.86666 D24 0.89548 0.00002 -0.00134 0.00628 0.00495 0.90043 D25 2.98030 -0.00000 -0.00150 0.00496 0.00346 2.98376 D26 0.80198 0.00004 -0.00130 0.00641 0.00511 0.80710 D27 -1.16339 -0.00000 -0.00107 0.00532 0.00426 -1.15913 D28 -0.32387 0.00001 0.00841 -0.00995 -0.00155 -0.32542 D29 2.78113 0.00026 0.00866 0.00907 0.01771 2.79885 D30 1.79890 -0.00015 0.00815 -0.01198 -0.00382 1.79508 D31 -1.37929 0.00010 0.00841 0.00705 0.01545 -1.36384 D32 -2.44471 -0.00018 0.00795 -0.01142 -0.00347 -2.44818 D33 0.66029 0.00007 0.00820 0.00761 0.01579 0.67608 D34 -0.00665 -0.00017 -0.01178 0.00568 -0.00609 -0.01274 D35 3.09675 0.00004 -0.01381 0.01337 -0.00043 3.09632 D36 -3.11196 -0.00041 -0.01198 -0.01317 -0.02518 -3.13714 D37 -0.00856 -0.00021 -0.01402 -0.00548 -0.01952 -0.02808 D38 -0.20315 0.00018 0.00802 0.00206 0.01011 -0.19304 D39 -2.40569 0.00014 0.00756 0.00100 0.00856 -2.39713 D40 1.86358 0.00009 0.00772 0.00153 0.00924 1.87282 D41 2.97237 -0.00000 0.00985 -0.00479 0.00508 2.97745 D42 0.76983 -0.00004 0.00939 -0.00586 0.00353 0.77335 D43 -1.24408 -0.00009 0.00955 -0.00532 0.00421 -1.23987 D44 -1.03072 -0.00005 0.00398 -0.00826 -0.00422 -1.03495 D45 1.06353 -0.00005 0.00387 -0.00814 -0.00422 1.05931 D46 -3.09874 -0.00006 0.00435 -0.00905 -0.00464 -3.10338 D47 1.19987 0.00004 0.00448 -0.00655 -0.00212 1.19775 D48 -2.98906 0.00004 0.00437 -0.00643 -0.00212 -2.99118 D49 -0.86814 0.00003 0.00485 -0.00734 -0.00254 -0.87068 D50 -3.08746 -0.00003 0.00444 -0.00830 -0.00385 -3.09131 D51 -0.99320 -0.00003 0.00433 -0.00819 -0.00385 -0.99705 D52 1.12771 -0.00004 0.00481 -0.00909 -0.00427 1.12344 Item Value Threshold Converged? Maximum Force 0.000641 0.000450 NO RMS Force 0.000132 0.000300 YES Maximum Displacement 0.022061 0.001800 NO RMS Displacement 0.005695 0.001200 NO Predicted change in Energy=-1.974852D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.063792 0.044259 0.038155 2 6 0 0.006503 0.031975 1.563225 3 6 0 1.462250 -0.132787 2.010455 4 6 0 2.381887 0.821161 1.292838 5 6 0 2.097668 1.481331 0.113229 6 6 0 0.717426 1.221245 -0.562730 7 6 0 0.878470 1.062065 -2.077384 8 1 0 1.410585 0.132414 -2.311854 9 1 0 -0.094163 1.030319 -2.585874 10 1 0 1.469048 1.890723 -2.468869 11 1 0 0.133903 2.139933 -0.394911 12 8 0 2.844803 2.326381 -0.483262 13 1 0 3.350351 1.024115 1.745639 14 1 0 1.737357 -1.198390 1.861709 15 1 0 1.519858 0.017816 3.100133 16 1 0 -0.386501 0.981206 1.949615 17 1 0 -0.621491 -0.771863 1.972788 18 1 0 0.361702 -0.897078 -0.337847 19 1 0 -1.108031 0.069219 -0.306900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526738 0.000000 3 C 2.500023 1.531784 0.000000 4 C 2.856422 2.517613 1.506892 0.000000 5 C 2.596675 2.928497 2.570720 1.381334 0.000000 6 C 1.535141 2.537609 3.001574 2.524605 1.558728 7 C 2.529682 3.882711 4.298709 3.698201 2.541852 8 H 2.775627 4.122836 4.330746 3.796262 2.858791 9 H 2.803349 4.268705 4.990138 4.606406 3.506093 10 H 3.470475 4.674588 4.915179 4.015928 2.688865 11 H 2.149064 2.879933 3.565887 3.105010 2.132683 12 O 3.733615 4.184299 3.765313 2.373712 1.275979 13 H 3.941064 3.492698 2.230129 1.088183 2.107848 14 H 2.848449 2.144469 1.110549 2.194908 3.219925 15 H 3.447369 2.156973 1.101543 2.157493 3.375995 16 H 2.153065 1.097629 2.159297 2.849727 3.129462 17 H 2.172530 1.099215 2.179866 3.467036 3.991074 18 H 1.099335 2.145548 2.703677 3.113298 2.978905 19 H 1.100056 2.177370 3.466596 3.912047 3.528042 6 7 8 9 10 6 C 0.000000 7 C 1.531486 0.000000 8 H 2.173811 1.096528 0.000000 9 H 2.188204 1.097991 1.773580 0.000000 10 H 2.155575 1.090283 1.766273 1.788188 0.000000 11 H 1.101204 2.132344 3.055277 2.466490 2.479117 12 O 2.398620 2.829521 3.195970 3.839047 2.454616 13 H 3.507096 4.552707 4.584874 5.534141 4.695997 14 H 3.573905 4.622099 4.392773 5.301189 5.326211 15 H 3.938109 5.320575 5.414303 5.996741 5.875726 16 H 2.754660 4.221778 4.702136 4.545165 4.877836 17 H 3.491995 4.692235 4.827547 4.930246 5.584625 18 H 2.159723 2.670446 2.461040 2.996046 3.679580 19 H 2.173685 2.840166 3.219824 2.673081 3.825353 11 12 13 14 15 11 H 0.000000 12 O 2.718740 0.000000 13 H 4.021510 2.630489 0.000000 14 H 4.336796 4.375996 2.748591 0.000000 15 H 4.317359 4.463818 2.489578 1.749330 0.000000 16 H 2.666509 4.262594 3.742661 3.044526 2.426112 17 H 3.828208 5.257993 4.364936 2.399673 2.545560 18 H 3.046076 4.071563 4.118728 2.611755 3.741398 19 H 2.416196 4.555303 5.000192 3.795515 4.303059 16 17 18 19 16 H 0.000000 17 H 1.768901 0.000000 18 H 3.052906 2.514235 0.000000 19 H 2.538540 2.478128 1.759205 0.000000 Stoichiometry C7H11O(1-) Framework group C1[X(C7H11O)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.492917 -1.441520 0.065098 2 6 0 -1.797175 -0.779994 -0.373336 3 6 0 -1.944443 0.577941 0.319980 4 6 0 -0.689372 1.404503 0.209005 5 6 0 0.569115 0.922657 -0.094507 6 6 0 0.734327 -0.609027 -0.331748 7 6 0 2.000625 -1.129139 0.354852 8 1 0 1.889795 -1.091796 1.445126 9 1 0 2.214427 -2.168826 0.073920 10 1 0 2.846215 -0.496003 0.084974 11 1 0 0.886451 -0.720341 -1.416699 12 8 0 1.632586 1.613058 -0.237680 13 1 0 -0.777369 2.477767 0.365533 14 1 0 -2.247031 0.383869 1.370739 15 1 0 -2.801467 1.112039 -0.120075 16 1 0 -1.778228 -0.631960 -1.460772 17 1 0 -2.654989 -1.429156 -0.147462 18 1 0 -0.510180 -1.555081 1.158415 19 1 0 -0.409262 -2.457496 -0.348325 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9253166 1.9943861 1.2895504 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 282 symmetry adapted basis functions of A symmetry. 282 basis functions, 424 primitive gaussians, 298 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 377.3607501310 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 282 RedAO= T EigKep= 1.05D-05 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199222/Gau-1654404.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000260 0.000038 0.000645 Ang= -0.08 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) = -348.716574035 A.U. after 11 cycles NFock= 11 Conv=0.97D-08 -V/T= 2.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017262 0.000012393 -0.000069832 2 6 0.000037773 -0.000016495 0.000086046 3 6 -0.000073957 0.000068068 -0.000034127 4 6 0.000060529 0.000168615 0.000061549 5 6 0.000050529 -0.000188267 0.000127008 6 6 -0.000247878 -0.000020770 -0.000082441 7 6 0.000105803 -0.000002962 0.000006010 8 1 0.000026849 0.000057253 0.000021603 9 1 -0.000048452 0.000009643 0.000044323 10 1 -0.000018191 -0.000052441 -0.000036320 11 1 0.000018123 0.000018731 0.000039040 12 8 0.000139676 0.000117171 -0.000137397 13 1 -0.000060704 -0.000044263 0.000051399 14 1 -0.000034468 -0.000070188 -0.000066299 15 1 0.000012690 -0.000004239 -0.000023289 16 1 0.000014719 0.000013162 -0.000007130 17 1 0.000000244 -0.000037631 0.000013247 18 1 0.000007750 -0.000036807 0.000016192 19 1 -0.000008300 0.000009027 -0.000009584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000247878 RMS 0.000070919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000224358 RMS 0.000041213 Search for a local minimum. Step number 9 out of a maximum of 114 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 6 7 8 9 DE= -1.64D-05 DEPred=-1.97D-05 R= 8.29D-01 TightC=F SS= 1.41D+00 RLast= 5.35D-02 DXNew= 3.1452D+00 1.6046D-01 Trust test= 8.29D-01 RLast= 5.35D-02 DXMaxT set to 1.87D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00226 0.00296 0.00535 0.00663 0.00917 Eigenvalues --- 0.02451 0.02844 0.03522 0.03759 0.04269 Eigenvalues --- 0.04833 0.05019 0.05320 0.05436 0.05644 Eigenvalues --- 0.05890 0.06108 0.07624 0.07825 0.08212 Eigenvalues --- 0.09293 0.10001 0.12003 0.15450 0.15665 Eigenvalues --- 0.15788 0.15985 0.16024 0.17714 0.19586 Eigenvalues --- 0.22065 0.23780 0.26561 0.27832 0.27950 Eigenvalues --- 0.28260 0.28773 0.29192 0.31788 0.31876 Eigenvalues --- 0.31902 0.31933 0.31948 0.31979 0.31995 Eigenvalues --- 0.32106 0.32138 0.32163 0.33719 0.40323 Eigenvalues --- 0.88736 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 RFO step: Lambda=-2.59766109D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.27109 -0.10252 -0.28884 0.12026 Iteration 1 RMS(Cart)= 0.00200906 RMS(Int)= 0.00002434 Iteration 2 RMS(Cart)= 0.00000407 RMS(Int)= 0.00002413 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88512 0.00002 -0.00004 0.00027 0.00023 2.88534 R2 2.90100 -0.00001 0.00047 -0.00036 0.00013 2.90113 R3 2.07744 0.00003 0.00008 0.00002 0.00010 2.07754 R4 2.07880 0.00001 0.00014 -0.00013 0.00002 2.07882 R5 2.89465 -0.00010 -0.00027 -0.00014 -0.00044 2.89421 R6 2.07422 0.00000 0.00006 -0.00007 -0.00001 2.07421 R7 2.07722 0.00003 0.00013 -0.00003 0.00010 2.07732 R8 2.84761 0.00002 -0.00025 0.00035 0.00007 2.84768 R9 2.09863 0.00007 0.00003 0.00020 0.00023 2.09886 R10 2.08162 -0.00002 -0.00009 -0.00007 -0.00016 2.08146 R11 2.61034 0.00001 -0.00029 0.00043 0.00014 2.61048 R12 2.05637 -0.00004 -0.00026 0.00018 -0.00009 2.05628 R13 2.94557 0.00017 0.00044 0.00064 0.00111 2.94667 R14 2.41125 0.00022 0.00021 0.00007 0.00028 2.41153 R15 2.89409 -0.00003 0.00017 -0.00028 -0.00011 2.89398 R16 2.08097 0.00001 0.00008 -0.00011 -0.00003 2.08095 R17 2.07214 -0.00004 0.00007 -0.00028 -0.00021 2.07193 R18 2.07490 0.00002 0.00002 0.00007 0.00009 2.07499 R19 2.06034 -0.00004 0.00021 -0.00040 -0.00019 2.06015 A1 1.95383 0.00000 0.00005 0.00010 0.00023 1.95405 A2 1.89330 -0.00002 -0.00053 0.00024 -0.00032 1.89298 A3 1.93608 -0.00000 0.00008 -0.00001 0.00004 1.93613 A4 1.90251 0.00001 0.00033 -0.00017 0.00015 1.90266 A5 1.92079 0.00000 0.00010 -0.00019 -0.00012 1.92067 A6 1.85412 0.00000 -0.00004 0.00003 0.00001 1.85413 A7 1.91375 -0.00002 -0.00034 -0.00011 -0.00045 1.91330 A8 1.90519 0.00002 0.00006 0.00019 0.00025 1.90544 A9 1.93026 0.00000 0.00006 -0.00010 -0.00004 1.93021 A10 1.90765 -0.00001 0.00016 -0.00007 0.00009 1.90773 A11 1.93425 0.00000 -0.00022 0.00006 -0.00017 1.93409 A12 1.87203 0.00001 0.00031 0.00004 0.00034 1.87237 A13 1.95288 0.00009 0.00019 0.00010 0.00028 1.95317 A14 1.87499 -0.00006 -0.00039 -0.00045 -0.00084 1.87416 A15 1.90056 -0.00002 0.00024 0.00014 0.00039 1.90094 A16 1.97411 -0.00000 -0.00014 0.00001 -0.00013 1.97398 A17 1.93117 -0.00004 -0.00026 0.00025 -0.00001 1.93116 A18 1.82423 0.00003 0.00038 -0.00007 0.00031 1.82453 A19 2.19402 -0.00004 -0.00029 -0.00033 -0.00051 2.19351 A20 2.05224 -0.00006 -0.00011 -0.00028 -0.00034 2.05190 A21 2.03681 0.00010 0.00024 0.00062 0.00092 2.03773 A22 2.06324 -0.00004 -0.00035 0.00003 -0.00023 2.06301 A23 2.20837 0.00004 0.00044 -0.00011 0.00029 2.20865 A24 2.01116 0.00000 -0.00001 -0.00003 -0.00009 2.01107 A25 1.99194 0.00001 0.00028 -0.00018 0.00019 1.99213 A26 1.94007 -0.00003 0.00004 -0.00034 -0.00034 1.93973 A27 1.88632 0.00001 0.00003 -0.00013 -0.00011 1.88621 A28 1.93170 -0.00000 -0.00015 0.00028 0.00009 1.93179 A29 1.83789 -0.00001 -0.00040 0.00017 -0.00024 1.83765 A30 1.86832 0.00002 0.00016 0.00025 0.00043 1.86875 A31 1.92904 -0.00001 0.00013 -0.00022 -0.00009 1.92895 A32 1.94752 -0.00010 -0.00053 -0.00030 -0.00083 1.94668 A33 1.91037 0.00010 0.00009 0.00074 0.00083 1.91120 A34 1.88213 0.00006 0.00026 0.00017 0.00043 1.88256 A35 1.88045 -0.00004 0.00015 -0.00055 -0.00040 1.88005 A36 1.91295 0.00000 -0.00008 0.00014 0.00006 1.91302 D1 -1.07891 0.00001 0.00088 -0.00026 0.00060 -1.07831 D2 1.01040 -0.00000 0.00090 -0.00030 0.00059 1.01099 D3 3.06607 0.00002 0.00135 -0.00020 0.00114 3.06722 D4 1.02108 0.00001 0.00098 -0.00025 0.00072 1.02181 D5 3.11039 -0.00000 0.00100 -0.00029 0.00071 3.11110 D6 -1.11712 0.00002 0.00144 -0.00019 0.00126 -1.11586 D7 3.05123 0.00001 0.00066 -0.00008 0.00057 3.05180 D8 -1.14264 -0.00001 0.00068 -0.00012 0.00056 -1.14208 D9 0.91304 0.00002 0.00112 -0.00001 0.00111 0.91414 D10 0.73949 0.00001 -0.00078 0.00074 -0.00002 0.73947 D11 2.93921 -0.00001 -0.00072 0.00068 -0.00004 2.93917 D12 -1.29856 0.00000 -0.00048 0.00072 0.00023 -1.29833 D13 -1.35512 0.00002 -0.00036 0.00049 0.00013 -1.35500 D14 0.84459 0.00000 -0.00031 0.00043 0.00011 0.84470 D15 2.89001 0.00002 -0.00007 0.00047 0.00038 2.89040 D16 2.90113 0.00001 -0.00057 0.00066 0.00011 2.90123 D17 -1.18234 -0.00001 -0.00051 0.00060 0.00009 -1.18225 D18 0.86308 0.00001 -0.00027 0.00063 0.00036 0.86344 D19 0.84794 0.00002 0.00210 0.00046 0.00257 0.85051 D20 -1.32873 0.00001 0.00243 0.00070 0.00314 -1.32559 D21 2.98823 0.00001 0.00206 0.00094 0.00301 2.99124 D22 -1.23986 0.00002 0.00214 0.00034 0.00248 -1.23738 D23 2.86666 0.00000 0.00247 0.00058 0.00305 2.86971 D24 0.90043 0.00001 0.00210 0.00082 0.00293 0.90335 D25 2.98376 0.00001 0.00180 0.00030 0.00210 2.98586 D26 0.80710 -0.00000 0.00213 0.00054 0.00267 0.80977 D27 -1.15913 0.00000 0.00176 0.00079 0.00255 -1.15659 D28 -0.32542 -0.00004 -0.00520 -0.00155 -0.00675 -0.33217 D29 2.79885 -0.00000 -0.00015 -0.00045 -0.00059 2.79826 D30 1.79508 -0.00005 -0.00567 -0.00206 -0.00773 1.78735 D31 -1.36384 -0.00002 -0.00062 -0.00096 -0.00157 -1.36541 D32 -2.44818 -0.00004 -0.00546 -0.00198 -0.00743 -2.45562 D33 0.67608 -0.00001 -0.00041 -0.00088 -0.00127 0.67481 D34 -0.01274 0.00003 0.00503 0.00210 0.00712 -0.00562 D35 3.09632 0.00003 0.00772 -0.00211 0.00559 3.10192 D36 -3.13714 -0.00000 -0.00001 0.00101 0.00102 -3.13613 D37 -0.02808 0.00000 0.00268 -0.00320 -0.00051 -0.02859 D38 -0.19304 -0.00003 -0.00179 -0.00161 -0.00342 -0.19646 D39 -2.39713 0.00001 -0.00195 -0.00123 -0.00318 -2.40031 D40 1.87282 -0.00001 -0.00185 -0.00175 -0.00360 1.86922 D41 2.97745 -0.00003 -0.00420 0.00214 -0.00207 2.97537 D42 0.77335 0.00000 -0.00436 0.00252 -0.00184 0.77152 D43 -1.23987 -0.00002 -0.00426 0.00199 -0.00226 -1.24213 D44 -1.03495 -0.00000 -0.00341 -0.00046 -0.00389 -1.03884 D45 1.05931 -0.00001 -0.00334 -0.00059 -0.00396 1.05535 D46 -3.10338 -0.00000 -0.00373 -0.00010 -0.00386 -3.10725 D47 1.19775 -0.00001 -0.00312 -0.00075 -0.00384 1.19391 D48 -2.99118 -0.00002 -0.00305 -0.00088 -0.00391 -2.99508 D49 -0.87068 -0.00001 -0.00344 -0.00040 -0.00381 -0.87450 D50 -3.09131 -0.00001 -0.00357 -0.00026 -0.00383 -3.09514 D51 -0.99705 -0.00001 -0.00350 -0.00040 -0.00390 -1.00096 D52 1.12344 -0.00001 -0.00389 0.00009 -0.00381 1.11963 Item Value Threshold Converged? Maximum Force 0.000224 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.008272 0.001800 NO RMS Displacement 0.002009 0.001200 NO Predicted change in Energy=-1.242459D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.064054 0.044879 0.038269 2 6 0 0.006261 0.032269 1.563454 3 6 0 1.461983 -0.132645 2.009906 4 6 0 2.381171 0.823751 1.294898 5 6 0 2.098918 1.480969 0.113084 6 6 0 0.717861 1.221416 -0.562764 7 6 0 0.878359 1.061654 -2.077355 8 1 0 1.413216 0.133603 -2.311405 9 1 0 -0.094986 1.026469 -2.584356 10 1 0 1.465929 1.891463 -2.470643 11 1 0 0.134985 2.140435 -0.394601 12 8 0 2.847302 2.323926 -0.485119 13 1 0 3.349180 1.026147 1.748811 14 1 0 1.737178 -1.197811 1.857332 15 1 0 1.520028 0.014520 3.099945 16 1 0 -0.386636 0.981350 1.950302 17 1 0 -0.621375 -0.772027 1.972810 18 1 0 0.360792 -0.896865 -0.337597 19 1 0 -1.108278 0.070540 -0.306815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526857 0.000000 3 C 2.499532 1.531549 0.000000 4 C 2.857427 2.517690 1.506929 0.000000 5 C 2.597383 2.929422 2.570480 1.381408 0.000000 6 C 1.535210 2.537961 3.000972 2.525005 1.559313 7 C 2.529395 3.882741 4.297984 3.699613 2.542363 8 H 2.776898 4.123630 4.329780 3.797192 2.857224 9 H 2.800471 4.266499 4.987479 4.606633 3.506561 10 H 3.470643 4.675593 4.916538 4.019575 2.691622 11 H 2.149034 2.880089 3.565035 3.103775 2.132996 12 O 3.734165 4.185673 3.765501 2.374082 1.276128 13 H 3.941955 3.492457 2.229906 1.088137 2.108464 14 H 2.845647 2.143720 1.110671 2.194942 3.217005 15 H 3.447332 2.156991 1.101459 2.157456 3.377414 16 H 2.153349 1.097622 2.159151 2.848710 3.130969 17 H 2.172646 1.099269 2.179579 3.467183 3.991812 18 H 1.099386 2.145455 2.703225 3.115685 2.979646 19 H 1.100066 2.177515 3.466226 3.912681 3.528701 6 7 8 9 10 6 C 0.000000 7 C 1.531427 0.000000 8 H 2.173614 1.096417 0.000000 9 H 2.187592 1.098039 1.773805 0.000000 10 H 2.156055 1.090182 1.765844 1.788184 0.000000 11 H 1.101190 2.132612 3.055386 2.467556 2.478578 12 O 2.399183 2.829361 3.192090 3.840215 2.457137 13 H 3.507899 4.554752 4.585842 5.535216 4.700979 14 H 3.570509 4.617847 4.388164 5.294605 5.324336 15 H 3.938973 5.320965 5.413714 5.995298 5.878545 16 H 2.755549 4.222403 4.703221 4.544252 4.879043 17 H 3.492349 4.692060 4.828480 4.927417 5.585275 18 H 2.159933 2.670287 2.462799 2.992469 3.680487 19 H 2.173662 2.839691 3.221846 2.669786 3.824193 11 12 13 14 15 11 H 0.000000 12 O 2.720024 0.000000 13 H 4.020809 2.631835 0.000000 14 H 4.333833 4.372880 2.748875 0.000000 15 H 4.318531 4.466285 2.488925 1.749568 0.000000 16 H 2.667234 4.265225 3.741514 3.044335 2.427305 17 H 3.828727 5.259093 4.364506 2.399459 2.544543 18 H 3.046215 4.071608 4.120866 2.608203 3.740474 19 H 2.416169 4.555892 5.000772 3.793266 4.303156 16 17 18 19 16 H 0.000000 17 H 1.769164 0.000000 18 H 3.053002 2.513606 0.000000 19 H 2.538685 2.478646 1.759257 0.000000 Stoichiometry C7H11O(1-) Framework group C1[X(C7H11O)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.493456 -1.441468 0.065006 2 6 0 -1.797947 -0.779595 -0.372626 3 6 0 -1.943644 0.578245 0.320689 4 6 0 -0.689518 1.405753 0.205650 5 6 0 0.569556 0.923061 -0.094399 6 6 0 0.733966 -0.609234 -0.332098 7 6 0 2.000020 -1.130284 0.354111 8 1 0 1.890822 -1.089487 1.444314 9 1 0 2.210208 -2.171354 0.075395 10 1 0 2.847142 -0.500463 0.081702 11 1 0 0.885392 -0.720166 -1.417171 12 8 0 1.634010 1.612631 -0.235580 13 1 0 -0.778291 2.478967 0.361765 14 1 0 -2.242166 0.383348 1.372587 15 1 0 -2.802506 1.111880 -0.116120 16 1 0 -1.780029 -0.631705 -1.460092 17 1 0 -2.655848 -1.428264 -0.145415 18 1 0 -0.510557 -1.555299 1.158350 19 1 0 -0.410117 -2.457369 -0.348690 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9248139 1.9944113 1.2892025 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 282 symmetry adapted basis functions of A symmetry. 282 basis functions, 424 primitive gaussians, 298 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 377.3377570457 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 282 RedAO= T EigKep= 1.06D-05 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199222/Gau-1654404.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000012 -0.000074 0.000209 Ang= 0.03 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) = -348.716575557 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022899 0.000022187 -0.000010782 2 6 -0.000010394 -0.000005668 0.000010151 3 6 -0.000006919 0.000023599 -0.000019114 4 6 0.000001087 0.000067037 -0.000056621 5 6 0.000008255 -0.000047795 0.000061707 6 6 -0.000014168 -0.000039926 0.000012415 7 6 -0.000002881 0.000017919 0.000041083 8 1 0.000012885 -0.000010627 -0.000000204 9 1 -0.000000385 0.000003117 -0.000003298 10 1 0.000009253 0.000001074 -0.000022367 11 1 0.000022392 0.000017842 0.000009240 12 8 -0.000014153 -0.000013392 0.000002901 13 1 -0.000022982 -0.000011587 -0.000001933 14 1 -0.000003427 -0.000026487 -0.000002240 15 1 0.000012624 0.000001029 -0.000005037 16 1 -0.000003014 0.000006865 -0.000007385 17 1 -0.000009451 -0.000003267 -0.000005445 18 1 0.000001625 -0.000004863 0.000005732 19 1 -0.000003245 0.000002946 -0.000008804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067037 RMS 0.000020656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000094012 RMS 0.000012817 Search for a local minimum. Step number 10 out of a maximum of 114 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 6 7 8 9 10 DE= -1.52D-06 DEPred=-1.24D-06 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 2.26D-02 DXNew= 3.1452D+00 6.7878D-02 Trust test= 1.23D+00 RLast= 2.26D-02 DXMaxT set to 1.87D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00222 0.00291 0.00482 0.00625 0.00917 Eigenvalues --- 0.02431 0.02845 0.03553 0.03759 0.04282 Eigenvalues --- 0.04824 0.05029 0.05313 0.05442 0.05644 Eigenvalues --- 0.05885 0.06100 0.07624 0.07835 0.08216 Eigenvalues --- 0.09299 0.09871 0.11988 0.15234 0.15449 Eigenvalues --- 0.15758 0.15904 0.16054 0.17536 0.19558 Eigenvalues --- 0.22044 0.23693 0.26737 0.27797 0.27909 Eigenvalues --- 0.28494 0.28782 0.29298 0.31713 0.31803 Eigenvalues --- 0.31879 0.31919 0.31948 0.31976 0.32016 Eigenvalues --- 0.32111 0.32142 0.32232 0.33722 0.41046 Eigenvalues --- 0.89144 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 RFO step: Lambda=-1.02704201D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.11868 -0.12367 0.00138 0.00583 -0.00222 Iteration 1 RMS(Cart)= 0.00022692 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88534 -0.00001 0.00003 -0.00004 -0.00002 2.88533 R2 2.90113 -0.00003 0.00001 -0.00009 -0.00009 2.90104 R3 2.07754 0.00000 0.00001 0.00001 0.00002 2.07756 R4 2.07882 0.00001 -0.00000 0.00002 0.00002 2.07884 R5 2.89421 0.00000 -0.00005 0.00007 0.00002 2.89423 R6 2.07421 0.00000 -0.00000 0.00001 0.00001 2.07422 R7 2.07732 0.00001 0.00001 0.00002 0.00003 2.07734 R8 2.84768 -0.00000 0.00001 -0.00002 -0.00001 2.84768 R9 2.09886 0.00002 0.00003 0.00006 0.00009 2.09895 R10 2.08146 -0.00000 -0.00002 -0.00001 -0.00002 2.08143 R11 2.61048 -0.00009 0.00002 -0.00027 -0.00025 2.61024 R12 2.05628 -0.00002 -0.00001 -0.00006 -0.00007 2.05621 R13 2.94667 -0.00003 0.00013 -0.00020 -0.00008 2.94660 R14 2.41153 -0.00002 0.00003 -0.00003 -0.00000 2.41153 R15 2.89398 -0.00002 -0.00002 -0.00003 -0.00005 2.89393 R16 2.08095 0.00000 -0.00000 0.00002 0.00001 2.08096 R17 2.07193 0.00001 -0.00003 0.00007 0.00004 2.07197 R18 2.07499 0.00000 0.00001 0.00001 0.00002 2.07501 R19 2.06015 0.00001 -0.00003 0.00006 0.00004 2.06018 A1 1.95405 -0.00001 0.00002 -0.00001 0.00001 1.95407 A2 1.89298 0.00000 -0.00003 -0.00008 -0.00011 1.89287 A3 1.93613 0.00000 0.00000 0.00008 0.00008 1.93621 A4 1.90266 0.00000 0.00001 0.00002 0.00003 1.90269 A5 1.92067 0.00000 -0.00002 -0.00000 -0.00002 1.92065 A6 1.85413 -0.00000 0.00000 0.00000 0.00000 1.85413 A7 1.91330 -0.00002 -0.00005 -0.00013 -0.00018 1.91312 A8 1.90544 0.00000 0.00003 -0.00004 -0.00001 1.90543 A9 1.93021 0.00000 -0.00001 -0.00003 -0.00003 1.93018 A10 1.90773 0.00000 0.00001 0.00006 0.00007 1.90780 A11 1.93409 0.00001 -0.00002 0.00010 0.00008 1.93417 A12 1.87237 -0.00000 0.00003 0.00004 0.00008 1.87245 A13 1.95317 0.00000 0.00003 0.00002 0.00005 1.95322 A14 1.87416 -0.00000 -0.00009 -0.00001 -0.00010 1.87406 A15 1.90094 0.00001 0.00004 0.00012 0.00016 1.90111 A16 1.97398 0.00000 -0.00001 0.00006 0.00004 1.97402 A17 1.93116 -0.00001 0.00001 -0.00015 -0.00015 1.93102 A18 1.82453 -0.00000 0.00003 -0.00004 -0.00001 1.82452 A19 2.19351 -0.00000 -0.00005 -0.00002 -0.00008 2.19343 A20 2.05190 -0.00001 -0.00004 -0.00000 -0.00004 2.05185 A21 2.03773 0.00001 0.00011 0.00003 0.00013 2.03786 A22 2.06301 0.00001 -0.00002 0.00003 0.00000 2.06301 A23 2.20865 0.00001 0.00002 0.00006 0.00008 2.20874 A24 2.01107 -0.00002 -0.00001 -0.00008 -0.00009 2.01098 A25 1.99213 0.00001 0.00001 0.00006 0.00007 1.99220 A26 1.93973 -0.00001 -0.00004 -0.00001 -0.00005 1.93969 A27 1.88621 0.00001 -0.00001 0.00019 0.00018 1.88639 A28 1.93179 -0.00001 0.00002 -0.00005 -0.00004 1.93175 A29 1.83765 -0.00001 -0.00002 -0.00023 -0.00025 1.83740 A30 1.86875 0.00001 0.00005 0.00004 0.00009 1.86884 A31 1.92895 -0.00001 -0.00001 -0.00007 -0.00008 1.92887 A32 1.94668 -0.00000 -0.00009 0.00004 -0.00005 1.94664 A33 1.91120 0.00003 0.00010 0.00014 0.00024 1.91144 A34 1.88256 0.00000 0.00005 -0.00004 0.00001 1.88257 A35 1.88005 -0.00001 -0.00005 -0.00002 -0.00008 1.87998 A36 1.91302 -0.00001 0.00001 -0.00006 -0.00005 1.91296 D1 -1.07831 0.00001 0.00005 0.00001 0.00006 -1.07825 D2 1.01099 0.00000 0.00005 -0.00002 0.00003 1.01102 D3 3.06722 0.00000 0.00011 -0.00001 0.00010 3.06732 D4 1.02181 0.00001 0.00006 -0.00003 0.00003 1.02184 D5 3.11110 0.00000 0.00006 -0.00006 0.00000 3.11111 D6 -1.11586 0.00000 0.00012 -0.00005 0.00007 -1.11578 D7 3.05180 0.00001 0.00005 -0.00004 0.00002 3.05182 D8 -1.14208 0.00000 0.00005 -0.00006 -0.00001 -1.14210 D9 0.91414 0.00000 0.00011 -0.00005 0.00006 0.91420 D10 0.73947 0.00001 0.00002 0.00001 0.00003 0.73950 D11 2.93917 -0.00000 0.00002 -0.00002 -0.00000 2.93917 D12 -1.29833 0.00001 0.00005 0.00013 0.00018 -1.29814 D13 -1.35500 0.00001 0.00003 0.00010 0.00014 -1.35486 D14 0.84470 0.00000 0.00003 0.00007 0.00011 0.84481 D15 2.89040 0.00001 0.00006 0.00023 0.00029 2.89069 D16 2.90123 0.00001 0.00003 0.00009 0.00013 2.90136 D17 -1.18225 -0.00000 0.00003 0.00006 0.00010 -1.18215 D18 0.86344 0.00001 0.00006 0.00022 0.00028 0.86372 D19 0.85051 0.00000 0.00026 0.00007 0.00033 0.85084 D20 -1.32559 -0.00000 0.00032 -0.00001 0.00031 -1.32528 D21 2.99124 -0.00001 0.00032 -0.00002 0.00029 2.99154 D22 -1.23738 0.00001 0.00025 0.00016 0.00041 -1.23697 D23 2.86971 0.00000 0.00031 0.00008 0.00039 2.87010 D24 0.90335 0.00000 0.00030 0.00007 0.00038 0.90373 D25 2.98586 0.00000 0.00021 0.00001 0.00022 2.98608 D26 0.80977 -0.00000 0.00027 -0.00007 0.00021 0.80997 D27 -1.15659 -0.00001 0.00027 -0.00008 0.00019 -1.15640 D28 -0.33217 -0.00001 -0.00070 -0.00009 -0.00079 -0.33295 D29 2.79826 -0.00000 -0.00004 -0.00005 -0.00008 2.79817 D30 1.78735 -0.00001 -0.00081 -0.00004 -0.00085 1.78650 D31 -1.36541 0.00000 -0.00015 0.00000 -0.00014 -1.36556 D32 -2.45562 -0.00001 -0.00078 -0.00015 -0.00093 -2.45655 D33 0.67481 -0.00001 -0.00012 -0.00011 -0.00023 0.67458 D34 -0.00562 0.00000 0.00075 -0.00001 0.00074 -0.00488 D35 3.10192 0.00000 0.00052 0.00002 0.00054 3.10246 D36 -3.13613 -0.00000 0.00010 -0.00005 0.00005 -3.13608 D37 -0.02859 -0.00000 -0.00013 -0.00002 -0.00016 -0.02874 D38 -0.19646 -0.00000 -0.00038 0.00006 -0.00033 -0.19679 D39 -2.40031 0.00001 -0.00035 0.00006 -0.00029 -2.40061 D40 1.86922 0.00001 -0.00041 0.00017 -0.00024 1.86899 D41 2.97537 -0.00000 -0.00018 0.00003 -0.00015 2.97522 D42 0.77152 0.00000 -0.00015 0.00004 -0.00011 0.77141 D43 -1.24213 0.00000 -0.00020 0.00015 -0.00006 -1.24219 D44 -1.03884 0.00000 -0.00040 0.00014 -0.00026 -1.03910 D45 1.05535 -0.00000 -0.00041 0.00007 -0.00034 1.05501 D46 -3.10725 0.00000 -0.00039 0.00012 -0.00027 -3.10752 D47 1.19391 0.00001 -0.00040 0.00017 -0.00023 1.19368 D48 -2.99508 0.00000 -0.00041 0.00010 -0.00030 -2.99539 D49 -0.87450 0.00001 -0.00039 0.00015 -0.00024 -0.87473 D50 -3.09514 -0.00001 -0.00039 -0.00011 -0.00050 -3.09564 D51 -1.00096 -0.00001 -0.00040 -0.00018 -0.00057 -1.00153 D52 1.11963 -0.00001 -0.00038 -0.00013 -0.00051 1.11913 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001148 0.001800 YES RMS Displacement 0.000227 0.001200 YES Predicted change in Energy=-5.134366D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5269 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5352 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0994 -DE/DX = 0.0 ! ! R4 R(1,19) 1.1001 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5315 -DE/DX = 0.0 ! ! R6 R(2,16) 1.0976 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0993 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5069 -DE/DX = 0.0 ! ! R9 R(3,14) 1.1107 -DE/DX = 0.0 ! ! R10 R(3,15) 1.1015 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3814 -DE/DX = -0.0001 ! ! R12 R(4,13) 1.0881 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5593 -DE/DX = 0.0 ! ! R14 R(5,12) 1.2761 -DE/DX = 0.0 ! ! R15 R(6,7) 1.5314 -DE/DX = 0.0 ! ! R16 R(6,11) 1.1012 -DE/DX = 0.0 ! ! R17 R(7,8) 1.0964 -DE/DX = 0.0 ! ! R18 R(7,9) 1.098 -DE/DX = 0.0 ! ! R19 R(7,10) 1.0902 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.959 -DE/DX = 0.0 ! ! A2 A(2,1,18) 108.4599 -DE/DX = 0.0 ! ! A3 A(2,1,19) 110.9319 -DE/DX = 0.0 ! ! A4 A(6,1,18) 109.0145 -DE/DX = 0.0 ! ! A5 A(6,1,19) 110.0462 -DE/DX = 0.0 ! ! A6 A(18,1,19) 106.2338 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.624 -DE/DX = 0.0 ! ! A8 A(1,2,16) 109.1735 -DE/DX = 0.0 ! ! A9 A(1,2,17) 110.5932 -DE/DX = 0.0 ! ! A10 A(3,2,16) 109.3051 -DE/DX = 0.0 ! ! A11 A(3,2,17) 110.8151 -DE/DX = 0.0 ! ! A12 A(16,2,17) 107.2791 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.9083 -DE/DX = 0.0 ! ! A14 A(2,3,14) 107.3813 -DE/DX = 0.0 ! ! A15 A(2,3,15) 108.9161 -DE/DX = 0.0 ! ! A16 A(4,3,14) 113.1006 -DE/DX = 0.0 ! ! A17 A(4,3,15) 110.6476 -DE/DX = 0.0 ! ! A18 A(14,3,15) 104.5382 -DE/DX = 0.0 ! ! A19 A(3,4,5) 125.6788 -DE/DX = 0.0 ! ! A20 A(3,4,13) 117.5651 -DE/DX = 0.0 ! ! A21 A(5,4,13) 116.7532 -DE/DX = 0.0 ! ! A22 A(4,5,6) 118.2017 -DE/DX = 0.0 ! ! A23 A(4,5,12) 126.5466 -DE/DX = 0.0 ! ! A24 A(6,5,12) 115.2257 -DE/DX = 0.0 ! ! A25 A(1,6,5) 114.1405 -DE/DX = 0.0 ! ! A26 A(1,6,7) 111.1385 -DE/DX = 0.0 ! ! A27 A(1,6,11) 108.0719 -DE/DX = 0.0 ! ! A28 A(5,6,7) 110.6834 -DE/DX = 0.0 ! ! A29 A(5,6,11) 105.2897 -DE/DX = 0.0 ! ! A30 A(7,6,11) 107.0718 -DE/DX = 0.0 ! ! A31 A(6,7,8) 110.5209 -DE/DX = 0.0 ! ! A32 A(6,7,9) 111.5368 -DE/DX = 0.0 ! ! A33 A(6,7,10) 109.5037 -DE/DX = 0.0 ! ! A34 A(8,7,9) 107.8627 -DE/DX = 0.0 ! ! A35 A(8,7,10) 107.7192 -DE/DX = 0.0 ! ! A36 A(9,7,10) 109.6077 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -61.7825 -DE/DX = 0.0 ! ! D2 D(6,1,2,16) 57.9255 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) 175.7386 -DE/DX = 0.0 ! ! D4 D(18,1,2,3) 58.5452 -DE/DX = 0.0 ! ! D5 D(18,1,2,16) 178.2531 -DE/DX = 0.0 ! ! D6 D(18,1,2,17) -63.9338 -DE/DX = 0.0 ! ! D7 D(19,1,2,3) 174.8554 -DE/DX = 0.0 ! ! D8 D(19,1,2,16) -65.4366 -DE/DX = 0.0 ! ! D9 D(19,1,2,17) 52.3765 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 42.3684 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 168.402 -DE/DX = 0.0 ! ! D12 D(2,1,6,11) -74.3886 -DE/DX = 0.0 ! ! D13 D(18,1,6,5) -77.6355 -DE/DX = 0.0 ! ! D14 D(18,1,6,7) 48.398 -DE/DX = 0.0 ! ! D15 D(18,1,6,11) 165.6075 -DE/DX = 0.0 ! ! D16 D(19,1,6,5) 166.2284 -DE/DX = 0.0 ! ! D17 D(19,1,6,7) -67.738 -DE/DX = 0.0 ! ! D18 D(19,1,6,11) 49.4714 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 48.7304 -DE/DX = 0.0 ! ! D20 D(1,2,3,14) -75.9506 -DE/DX = 0.0 ! ! D21 D(1,2,3,15) 171.3857 -DE/DX = 0.0 ! ! D22 D(16,2,3,4) -70.8969 -DE/DX = 0.0 ! ! D23 D(16,2,3,14) 164.422 -DE/DX = 0.0 ! ! D24 D(16,2,3,15) 51.7583 -DE/DX = 0.0 ! ! D25 D(17,2,3,4) 171.0773 -DE/DX = 0.0 ! ! D26 D(17,2,3,14) 46.3962 -DE/DX = 0.0 ! ! D27 D(17,2,3,15) -66.2675 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -19.0318 -DE/DX = 0.0 ! ! D29 D(2,3,4,13) 160.3284 -DE/DX = 0.0 ! ! D30 D(14,3,4,5) 102.4074 -DE/DX = 0.0 ! ! D31 D(14,3,4,13) -78.2324 -DE/DX = 0.0 ! ! D32 D(15,3,4,5) -140.6965 -DE/DX = 0.0 ! ! D33 D(15,3,4,13) 38.6637 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) -0.322 -DE/DX = 0.0 ! ! D35 D(3,4,5,12) 177.7268 -DE/DX = 0.0 ! ! D36 D(13,4,5,6) -179.6869 -DE/DX = 0.0 ! ! D37 D(13,4,5,12) -1.6381 -DE/DX = 0.0 ! ! D38 D(4,5,6,1) -11.2564 -DE/DX = 0.0 ! ! D39 D(4,5,6,7) -137.5279 -DE/DX = 0.0 ! ! D40 D(4,5,6,11) 107.0985 -DE/DX = 0.0 ! ! D41 D(12,5,6,1) 170.4763 -DE/DX = 0.0 ! ! D42 D(12,5,6,7) 44.2048 -DE/DX = 0.0 ! ! D43 D(12,5,6,11) -71.1688 -DE/DX = 0.0 ! ! D44 D(1,6,7,8) -59.5211 -DE/DX = 0.0 ! ! D45 D(1,6,7,9) 60.4671 -DE/DX = 0.0 ! ! D46 D(1,6,7,10) -178.0322 -DE/DX = 0.0 ! ! D47 D(5,6,7,8) 68.4062 -DE/DX = 0.0 ! ! D48 D(5,6,7,9) -171.6057 -DE/DX = 0.0 ! ! D49 D(5,6,7,10) -50.1049 -DE/DX = 0.0 ! ! D50 D(11,6,7,8) -177.3387 -DE/DX = 0.0 ! ! D51 D(11,6,7,9) -57.3505 -DE/DX = 0.0 ! ! D52 D(11,6,7,10) 64.1502 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.064054 0.044879 0.038269 2 6 0 0.006261 0.032269 1.563454 3 6 0 1.461983 -0.132645 2.009906 4 6 0 2.381171 0.823751 1.294898 5 6 0 2.098918 1.480969 0.113084 6 6 0 0.717861 1.221416 -0.562764 7 6 0 0.878359 1.061654 -2.077355 8 1 0 1.413216 0.133603 -2.311405 9 1 0 -0.094986 1.026469 -2.584356 10 1 0 1.465929 1.891463 -2.470643 11 1 0 0.134985 2.140435 -0.394601 12 8 0 2.847302 2.323926 -0.485119 13 1 0 3.349180 1.026147 1.748811 14 1 0 1.737178 -1.197811 1.857332 15 1 0 1.520028 0.014520 3.099945 16 1 0 -0.386636 0.981350 1.950302 17 1 0 -0.621375 -0.772027 1.972810 18 1 0 0.360792 -0.896865 -0.337597 19 1 0 -1.108278 0.070540 -0.306815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526857 0.000000 3 C 2.499532 1.531549 0.000000 4 C 2.857427 2.517690 1.506929 0.000000 5 C 2.597383 2.929422 2.570480 1.381408 0.000000 6 C 1.535210 2.537961 3.000972 2.525005 1.559313 7 C 2.529395 3.882741 4.297984 3.699613 2.542363 8 H 2.776898 4.123630 4.329780 3.797192 2.857224 9 H 2.800471 4.266499 4.987479 4.606633 3.506561 10 H 3.470643 4.675593 4.916538 4.019575 2.691622 11 H 2.149034 2.880089 3.565035 3.103775 2.132996 12 O 3.734165 4.185673 3.765501 2.374082 1.276128 13 H 3.941955 3.492457 2.229906 1.088137 2.108464 14 H 2.845647 2.143720 1.110671 2.194942 3.217005 15 H 3.447332 2.156991 1.101459 2.157456 3.377414 16 H 2.153349 1.097622 2.159151 2.848710 3.130969 17 H 2.172646 1.099269 2.179579 3.467183 3.991812 18 H 1.099386 2.145455 2.703225 3.115685 2.979646 19 H 1.100066 2.177515 3.466226 3.912681 3.528701 6 7 8 9 10 6 C 0.000000 7 C 1.531427 0.000000 8 H 2.173614 1.096417 0.000000 9 H 2.187592 1.098039 1.773805 0.000000 10 H 2.156055 1.090182 1.765844 1.788184 0.000000 11 H 1.101190 2.132612 3.055386 2.467556 2.478578 12 O 2.399183 2.829361 3.192090 3.840215 2.457137 13 H 3.507899 4.554752 4.585842 5.535216 4.700979 14 H 3.570509 4.617847 4.388164 5.294605 5.324336 15 H 3.938973 5.320965 5.413714 5.995298 5.878545 16 H 2.755549 4.222403 4.703221 4.544252 4.879043 17 H 3.492349 4.692060 4.828480 4.927417 5.585275 18 H 2.159933 2.670287 2.462799 2.992469 3.680487 19 H 2.173662 2.839691 3.221846 2.669786 3.824193 11 12 13 14 15 11 H 0.000000 12 O 2.720024 0.000000 13 H 4.020809 2.631835 0.000000 14 H 4.333833 4.372880 2.748875 0.000000 15 H 4.318531 4.466285 2.488925 1.749568 0.000000 16 H 2.667234 4.265225 3.741514 3.044335 2.427305 17 H 3.828727 5.259093 4.364506 2.399459 2.544543 18 H 3.046215 4.071608 4.120866 2.608203 3.740474 19 H 2.416169 4.555892 5.000772 3.793266 4.303156 16 17 18 19 16 H 0.000000 17 H 1.769164 0.000000 18 H 3.053002 2.513606 0.000000 19 H 2.538685 2.478646 1.759257 0.000000 Stoichiometry C7H11O(1-) Framework group C1[X(C7H11O)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.493456 -1.441468 0.065006 2 6 0 -1.797947 -0.779595 -0.372626 3 6 0 -1.943644 0.578245 0.320689 4 6 0 -0.689518 1.405753 0.205650 5 6 0 0.569556 0.923061 -0.094399 6 6 0 0.733966 -0.609234 -0.332098 7 6 0 2.000020 -1.130284 0.354111 8 1 0 1.890822 -1.089487 1.444314 9 1 0 2.210208 -2.171354 0.075395 10 1 0 2.847142 -0.500463 0.081702 11 1 0 0.885392 -0.720166 -1.417171 12 8 0 1.634010 1.612631 -0.235580 13 1 0 -0.778291 2.478967 0.361765 14 1 0 -2.242166 0.383348 1.372587 15 1 0 -2.802506 1.111880 -0.116120 16 1 0 -1.780029 -0.631705 -1.460092 17 1 0 -2.655848 -1.428264 -0.145415 18 1 0 -0.510557 -1.555299 1.158350 19 1 0 -0.410117 -2.457369 -0.348690 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9248139 1.9944113 1.2892025 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -18.85316 -10.02042 -10.01887 -10.01704 -10.01021 Alpha occ. eigenvalues -- -10.00647 -10.00562 -9.94250 -0.77284 -0.66513 Alpha occ. eigenvalues -- -0.60256 -0.54624 -0.50640 -0.43119 -0.42437 Alpha occ. eigenvalues -- -0.34296 -0.30489 -0.28500 -0.27357 -0.26758 Alpha occ. eigenvalues -- -0.24131 -0.21618 -0.21385 -0.20699 -0.19666 Alpha occ. eigenvalues -- -0.18239 -0.15883 -0.14304 -0.12922 -0.02587 Alpha occ. eigenvalues -- 0.01200 Alpha virt. eigenvalues -- 0.11328 0.12802 0.13820 0.14238 0.15728 Alpha virt. eigenvalues -- 0.16592 0.16986 0.17722 0.18926 0.19847 Alpha virt. eigenvalues -- 0.19919 0.20689 0.20981 0.21860 0.22979 Alpha virt. eigenvalues -- 0.24113 0.24657 0.24927 0.26319 0.26757 Alpha virt. eigenvalues -- 0.27254 0.28291 0.28573 0.29173 0.30317 Alpha virt. eigenvalues -- 0.31120 0.31491 0.31845 0.32601 0.33180 Alpha virt. eigenvalues -- 0.33776 0.34911 0.35775 0.36291 0.37097 Alpha virt. eigenvalues -- 0.37667 0.38442 0.39650 0.41146 0.41771 Alpha virt. eigenvalues -- 0.42169 0.42492 0.43712 0.44175 0.45321 Alpha virt. eigenvalues -- 0.46709 0.48189 0.49130 0.52074 0.52696 Alpha virt. eigenvalues -- 0.54568 0.55521 0.57097 0.57689 0.59997 Alpha virt. eigenvalues -- 0.62070 0.62640 0.64377 0.65408 0.67235 Alpha virt. eigenvalues -- 0.69432 0.70390 0.70506 0.72030 0.73700 Alpha virt. eigenvalues -- 0.75775 0.76164 0.76707 0.77919 0.78928 Alpha virt. eigenvalues -- 0.79358 0.80459 0.80950 0.81544 0.82375 Alpha virt. eigenvalues -- 0.83718 0.85050 0.85904 0.86706 0.87462 Alpha virt. eigenvalues -- 0.88548 0.88734 0.91219 0.93987 0.94720 Alpha virt. eigenvalues -- 0.95058 0.97279 1.00202 1.02815 1.03328 Alpha virt. eigenvalues -- 1.05129 1.06652 1.06871 1.09696 1.14871 Alpha virt. eigenvalues -- 1.15819 1.17584 1.18634 1.22376 1.24368 Alpha virt. eigenvalues -- 1.27358 1.30612 1.33250 1.33969 1.35006 Alpha virt. eigenvalues -- 1.36083 1.38117 1.38327 1.41178 1.42192 Alpha virt. eigenvalues -- 1.42968 1.43071 1.44661 1.46466 1.47720 Alpha virt. eigenvalues -- 1.49704 1.50511 1.51524 1.53354 1.54030 Alpha virt. eigenvalues -- 1.54822 1.56382 1.59481 1.63580 1.65984 Alpha virt. eigenvalues -- 1.68222 1.71417 1.77075 1.81041 1.84020 Alpha virt. eigenvalues -- 1.86764 1.92200 1.93662 1.95159 1.98832 Alpha virt. eigenvalues -- 2.00155 2.02026 2.05324 2.08125 2.08987 Alpha virt. eigenvalues -- 2.11915 2.14447 2.16027 2.20775 2.25235 Alpha virt. eigenvalues -- 2.28339 2.30968 2.33270 2.33990 2.37623 Alpha virt. eigenvalues -- 2.38811 2.41773 2.43650 2.46830 2.48990 Alpha virt. eigenvalues -- 2.50233 2.52285 2.52900 2.54487 2.56467 Alpha virt. eigenvalues -- 2.60333 2.64205 2.66009 2.67553 2.72189 Alpha virt. eigenvalues -- 2.76059 2.77014 2.83760 2.84255 2.86951 Alpha virt. eigenvalues -- 2.89020 2.91626 2.93560 2.94988 2.98123 Alpha virt. eigenvalues -- 2.99781 3.01021 3.03365 3.07391 3.13361 Alpha virt. eigenvalues -- 3.16336 3.18247 3.23147 3.26363 3.34816 Alpha virt. eigenvalues -- 3.39196 3.41413 3.46161 3.48026 3.50091 Alpha virt. eigenvalues -- 3.51824 3.53232 3.53845 3.57554 3.59031 Alpha virt. eigenvalues -- 3.62411 3.64507 3.65044 3.67627 3.69286 Alpha virt. eigenvalues -- 3.69796 3.71600 3.74852 3.75767 3.76431 Alpha virt. eigenvalues -- 3.77652 3.80301 3.82149 3.82400 3.84745 Alpha virt. eigenvalues -- 3.86608 3.87951 3.91304 3.91711 3.94225 Alpha virt. eigenvalues -- 3.94736 3.98813 3.99449 4.07297 4.09416 Alpha virt. eigenvalues -- 4.16921 4.20129 4.30097 4.35780 4.38300 Alpha virt. eigenvalues -- 4.38757 4.41477 4.42723 4.47885 4.54584 Alpha virt. eigenvalues -- 4.60983 4.66569 4.70056 4.75838 4.98326 Alpha virt. eigenvalues -- 5.33598 5.55789 6.18371 7.08219 7.11737 Alpha virt. eigenvalues -- 7.29572 7.49472 7.50665 24.03788 24.06463 Alpha virt. eigenvalues -- 24.08787 24.15676 24.16834 24.23857 24.41455 Alpha virt. eigenvalues -- 50.29190 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 9.866553 -2.166001 -0.063420 -0.363696 0.919064 -1.759547 2 C -2.166001 7.122926 -0.537806 1.661680 -1.199221 0.354862 3 C -0.063420 -0.537806 6.350602 -2.263271 1.351155 0.664836 4 C -0.363696 1.661680 -2.263271 14.070041 -4.662054 -2.348285 5 C 0.919064 -1.199221 1.351155 -4.662054 8.619577 0.832469 6 C -1.759547 0.354862 0.664836 -2.348285 0.832469 7.500673 7 C -0.667309 0.183109 0.058002 -0.218064 -0.084670 0.339954 8 H 0.054283 -0.011309 -0.016005 0.041402 -0.066705 -0.101298 9 H -0.060692 0.002376 0.005990 -0.005877 0.035077 -0.050687 10 H 0.002832 0.005733 -0.001524 0.020157 0.011420 -0.053376 11 H 0.093326 -0.055818 -0.028212 0.042929 -0.088247 0.331481 12 O -0.049793 0.043173 -0.018757 -0.085330 0.491826 -0.220824 13 H 0.002886 -0.000197 -0.051550 0.256808 0.097514 0.023710 14 H -0.255478 0.135632 0.412275 0.005164 -0.064811 0.040894 15 H 0.190815 -0.118122 0.366258 -0.031445 -0.016199 -0.072012 16 H -0.104050 0.469746 -0.071463 0.007109 0.028358 -0.004969 17 H -0.106577 0.423815 -0.026427 0.014682 -0.014971 0.045580 18 H 0.434344 -0.029512 -0.023979 0.010642 0.022019 -0.127110 19 H 0.318211 -0.060015 0.078979 -0.068879 0.025907 0.030032 7 8 9 10 11 12 1 C -0.667309 0.054283 -0.060692 0.002832 0.093326 -0.049793 2 C 0.183109 -0.011309 0.002376 0.005733 -0.055818 0.043173 3 C 0.058002 -0.016005 0.005990 -0.001524 -0.028212 -0.018757 4 C -0.218064 0.041402 -0.005877 0.020157 0.042929 -0.085330 5 C -0.084670 -0.066705 0.035077 0.011420 -0.088247 0.491826 6 C 0.339954 -0.101298 -0.050687 -0.053376 0.331481 -0.220824 7 C 5.699998 0.455174 0.432418 0.410669 -0.035188 -0.047881 8 H 0.455174 0.612162 -0.045312 -0.028571 0.010659 0.005671 9 H 0.432418 -0.045312 0.658412 -0.034739 -0.010483 0.001142 10 H 0.410669 -0.028571 -0.034739 0.531630 -0.007054 -0.002661 11 H -0.035188 0.010659 -0.010483 -0.007054 0.711477 0.004355 12 O -0.047881 0.005671 0.001142 -0.002661 0.004355 8.583043 13 H -0.001967 -0.000083 0.000043 -0.000072 -0.000601 -0.006591 14 H 0.008380 -0.000037 0.000028 0.000052 -0.000549 0.001902 15 H -0.003998 0.000011 -0.000011 -0.000010 0.000602 -0.000736 16 H -0.000313 0.000054 0.000094 0.000028 0.001627 0.000056 17 H 0.002418 -0.000012 -0.000028 0.000021 -0.000385 0.000153 18 H 0.016992 0.006228 0.000934 0.000190 0.010313 0.001919 19 H 0.007724 -0.000996 0.003658 -0.000410 -0.016240 -0.001610 13 14 15 16 17 18 1 C 0.002886 -0.255478 0.190815 -0.104050 -0.106577 0.434344 2 C -0.000197 0.135632 -0.118122 0.469746 0.423815 -0.029512 3 C -0.051550 0.412275 0.366258 -0.071463 -0.026427 -0.023979 4 C 0.256808 0.005164 -0.031445 0.007109 0.014682 0.010642 5 C 0.097514 -0.064811 -0.016199 0.028358 -0.014971 0.022019 6 C 0.023710 0.040894 -0.072012 -0.004969 0.045580 -0.127110 7 C -0.001967 0.008380 -0.003998 -0.000313 0.002418 0.016992 8 H -0.000083 -0.000037 0.000011 0.000054 -0.000012 0.006228 9 H 0.000043 0.000028 -0.000011 0.000094 -0.000028 0.000934 10 H -0.000072 0.000052 -0.000010 0.000028 0.000021 0.000190 11 H -0.000601 -0.000549 0.000602 0.001627 -0.000385 0.010313 12 O -0.006591 0.001902 -0.000736 0.000056 0.000153 0.001919 13 H 0.672224 0.000144 -0.008834 -0.000050 -0.000483 -0.000276 14 H 0.000144 0.739520 -0.081705 0.010970 -0.011275 0.006971 15 H -0.008834 -0.081705 0.743265 -0.011892 -0.004161 -0.000785 16 H -0.000050 0.010970 -0.011892 0.647482 -0.050057 0.010554 17 H -0.000483 -0.011275 -0.004161 -0.050057 0.685295 -0.004884 18 H -0.000276 0.006971 -0.000785 0.010554 -0.004884 0.648788 19 H 0.000154 0.000213 -0.001039 -0.004125 -0.005848 -0.049562 19 1 C 0.318211 2 C -0.060015 3 C 0.078979 4 C -0.068879 5 C 0.025907 6 C 0.030032 7 C 0.007724 8 H -0.000996 9 H 0.003658 10 H -0.000410 11 H -0.016240 12 O -0.001610 13 H 0.000154 14 H 0.000213 15 H -0.001039 16 H -0.004125 17 H -0.005848 18 H -0.049562 19 H 0.688419 Mulliken charges: 1 1 C -0.285751 2 C -0.225049 3 C -0.185684 4 C -0.083713 5 C -0.237508 6 C 0.573615 7 C -0.555446 8 H 0.084682 9 H 0.067655 10 H 0.145686 11 H 0.036008 12 O -0.699057 13 H 0.017224 14 H 0.051709 15 H 0.049999 16 H 0.070842 17 H 0.053144 18 H 0.066217 19 H 0.055427 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.164107 2 C -0.101063 3 C -0.083976 4 C -0.066489 5 C -0.237508 6 C 0.609623 7 C -0.257423 12 O -0.699057 Electronic spatial extent (au): = 1013.0348 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.1059 Y= -5.3554 Z= 0.1151 Tot= 6.1920 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.2243 YY= -69.7795 ZZ= -56.9347 XY= -6.6029 XZ= 1.3183 YZ= 1.2166 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5781 YY= -4.1333 ZZ= 8.7115 XY= -6.6029 XZ= 1.3183 YZ= 1.2166 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.6269 YYY= -14.6275 ZZZ= -2.6836 XYY= -12.9066 XXY= -11.2610 XXZ= -0.4938 XZZ= 2.7042 YZZ= -2.8649 YYZ= 0.6071 XYZ= 3.6316 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -883.9906 YYYY= -613.5767 ZZZZ= -144.9690 XXXY= -8.8735 XXXZ= 5.3192 YYYX= -16.8930 YYYZ= 7.4219 ZZZX= 2.4761 ZZZY= -2.1292 XXYY= -269.3893 XXZZ= -167.3262 YYZZ= -125.8377 XXYZ= 3.9817 YYXZ= 0.8297 ZZXY= 2.8635 N-N= 3.773377570457D+02 E-N=-1.577605420687D+03 KE= 3.471665482288D+02 B after Tr= -0.093852 0.082545 0.067792 Rot= 0.998489 0.024967 0.000460 0.048947 Ang= 6.30 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 C,6,B6,1,A5,2,D4,0 H,7,B7,6,A6,1,D5,0 H,7,B8,6,A7,1,D6,0 H,7,B9,6,A8,1,D7,0 H,6,B10,1,A9,2,D8,0 O,5,B11,6,A10,1,D9,0 H,4,B12,3,A11,2,D10,0 H,3,B13,2,A12,1,D11,0 H,3,B14,2,A13,1,D12,0 H,2,B15,1,A14,6,D13,0 H,2,B16,1,A15,6,D14,0 H,1,B17,2,A16,3,D15,0 H,1,B18,2,A17,3,D16,0 Variables: B1=1.52685738 B2=1.53154888 B3=1.50692943 B4=1.38140792 B5=1.53521031 B6=1.53142666 B7=1.09641719 B8=1.09803862 B9=1.09018188 B10=1.10118994 B11=1.27612801 B12=1.08813665 B13=1.11067063 B14=1.10145904 B15=1.09762249 B16=1.09926865 B17=1.09938592 B18=1.10006603 A1=109.62399275 A2=111.9083111 A3=125.67878495 A4=111.95904108 A5=111.13853971 A6=110.52087528 A7=111.53681333 A8=109.50371882 A9=108.07191766 A10=115.22572126 A11=117.56509214 A12=107.38126555 A13=108.91612475 A14=109.17354836 A15=110.59317012 A16=108.45994165 A17=110.93187881 D1=48.73044638 D2=-19.03176874 D3=-61.7824568 D4=168.40196908 D5=-59.52110033 D6=60.46705461 D7=-178.03218727 D8=-74.38855235 D9=170.47630964 D10=160.32842266 D11=-75.95063541 D12=171.38566255 D13=57.92551671 D14=175.73856484 D15=58.54516509 D16=174.85543636 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C7H11O1(1-)\ESSELMAN\14 -Jan-2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C7H11O(-1) (S)-methylcyc lohexane enolate intermediate 2\\-1,1\C,-0.0640542437,0.044878668,0.03 82686875\C,0.0062614728,0.0322690545,1.5634539758\C,1.4619833023,-0.13 26450799,2.0099058122\C,2.3811714432,0.8237511467,1.2948983062\C,2.098 9175226,1.4809692527,0.1130840594\C,0.7178605432,1.2214156038,-0.56276 44286\C,0.8783587663,1.0616544144,-2.0773549048\H,1.4132158654,0.13360 31601,-2.3114048936\H,-0.0949860634,1.0264686626,-2.5843564974\H,1.465 9288346,1.8914628478,-2.4706434885\H,0.1349845837,2.1404346753,-0.3946 012618\O,2.8473020118,2.3239260003,-0.4851193133\H,3.3491800902,1.0261 470624,1.7488107668\H,1.7371784186,-1.1978108217,1.8573317822\H,1.5200 283694,0.0145198722,3.099944922\H,-0.3866358886,0.9813502319,1.9503024 224\H,-0.6213749997,-0.7720266707,1.9728100713\H,0.3607916102,-0.89686 46545,-0.3375968739\H,-1.1082783016,0.0705402273,-0.3068151745\\Versio n=ES64L-G16RevC.01\State=1-A\HF=-348.7165756\RMSD=4.546e-09\RMSF=2.066 e-05\Dipole=-2.0332612,-1.3267406,0.2005627\Quadrupole=-1.7457669,0.44 21288,1.3036381,-6.5066381,1.2423434,3.3189854\PG=C01 [X(C7H11O1)]\\@ The archive entry for this job was punched. We find comfort among those who agree with us -- growth among those who don't. -- Frank A. Clark Job cpu time: 0 days 1 hours 3 minutes 7.6 seconds. Elapsed time: 0 days 1 hours 3 minutes 20.5 seconds. File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 14 07:57:00 2025. 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-1704971/199222/Gau-1654404.chk" ------------------------------------------------------- C7H11O(-1) (S)-methylcyclohexane enolate intermediate 2 ------------------------------------------------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0640542437,0.044878668,0.0382686875 C,0,0.0062614728,0.0322690545,1.5634539758 C,0,1.4619833023,-0.1326450799,2.0099058122 C,0,2.3811714432,0.8237511467,1.2948983062 C,0,2.0989175226,1.4809692527,0.1130840594 C,0,0.7178605432,1.2214156038,-0.5627644286 C,0,0.8783587663,1.0616544144,-2.0773549048 H,0,1.4132158654,0.1336031601,-2.3114048936 H,0,-0.0949860634,1.0264686626,-2.5843564974 H,0,1.4659288346,1.8914628478,-2.4706434885 H,0,0.1349845837,2.1404346753,-0.3946012618 O,0,2.8473020118,2.3239260003,-0.4851193133 H,0,3.3491800902,1.0261470624,1.7488107668 H,0,1.7371784186,-1.1978108217,1.8573317822 H,0,1.5200283694,0.0145198722,3.099944922 H,0,-0.3866358886,0.9813502319,1.9503024224 H,0,-0.6213749997,-0.7720266707,1.9728100713 H,0,0.3607916102,-0.8968646545,-0.3375968739 H,0,-1.1082783016,0.0705402273,-0.3068151745 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5269 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5352 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.0994 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.1001 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5315 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.0976 calculate D2E/DX2 analytically ! ! R7 R(2,17) 1.0993 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5069 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.1107 calculate D2E/DX2 analytically ! ! R10 R(3,15) 1.1015 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.3814 calculate D2E/DX2 analytically ! ! R12 R(4,13) 1.0881 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.5593 calculate D2E/DX2 analytically ! ! R14 R(5,12) 1.2761 calculate D2E/DX2 analytically ! ! R15 R(6,7) 1.5314 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.1012 calculate D2E/DX2 analytically ! ! R17 R(7,8) 1.0964 calculate D2E/DX2 analytically ! ! R18 R(7,9) 1.098 calculate D2E/DX2 analytically ! ! R19 R(7,10) 1.0902 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.959 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 108.4599 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 110.9319 calculate D2E/DX2 analytically ! ! A4 A(6,1,18) 109.0145 calculate D2E/DX2 analytically ! ! A5 A(6,1,19) 110.0462 calculate D2E/DX2 analytically ! ! A6 A(18,1,19) 106.2338 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 109.624 calculate D2E/DX2 analytically ! ! A8 A(1,2,16) 109.1735 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 110.5932 calculate D2E/DX2 analytically ! ! A10 A(3,2,16) 109.3051 calculate D2E/DX2 analytically ! ! A11 A(3,2,17) 110.8151 calculate D2E/DX2 analytically ! ! A12 A(16,2,17) 107.2791 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 111.9083 calculate D2E/DX2 analytically ! ! A14 A(2,3,14) 107.3813 calculate D2E/DX2 analytically ! ! A15 A(2,3,15) 108.9161 calculate D2E/DX2 analytically ! ! A16 A(4,3,14) 113.1006 calculate D2E/DX2 analytically ! ! A17 A(4,3,15) 110.6476 calculate D2E/DX2 analytically ! ! A18 A(14,3,15) 104.5382 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 125.6788 calculate D2E/DX2 analytically ! ! A20 A(3,4,13) 117.5651 calculate D2E/DX2 analytically ! ! A21 A(5,4,13) 116.7532 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 118.2017 calculate D2E/DX2 analytically ! ! A23 A(4,5,12) 126.5466 calculate D2E/DX2 analytically ! ! A24 A(6,5,12) 115.2257 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 114.1405 calculate D2E/DX2 analytically ! ! A26 A(1,6,7) 111.1385 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 108.0719 calculate D2E/DX2 analytically ! ! A28 A(5,6,7) 110.6834 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 105.2897 calculate D2E/DX2 analytically ! ! A30 A(7,6,11) 107.0718 calculate D2E/DX2 analytically ! ! A31 A(6,7,8) 110.5209 calculate D2E/DX2 analytically ! ! A32 A(6,7,9) 111.5368 calculate D2E/DX2 analytically ! ! A33 A(6,7,10) 109.5037 calculate D2E/DX2 analytically ! ! A34 A(8,7,9) 107.8627 calculate D2E/DX2 analytically ! ! A35 A(8,7,10) 107.7192 calculate D2E/DX2 analytically ! ! A36 A(9,7,10) 109.6077 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -61.7825 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,16) 57.9255 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,17) 175.7386 calculate D2E/DX2 analytically ! ! D4 D(18,1,2,3) 58.5452 calculate D2E/DX2 analytically ! ! D5 D(18,1,2,16) 178.2531 calculate D2E/DX2 analytically ! ! D6 D(18,1,2,17) -63.9338 calculate D2E/DX2 analytically ! ! D7 D(19,1,2,3) 174.8554 calculate D2E/DX2 analytically ! ! D8 D(19,1,2,16) -65.4366 calculate D2E/DX2 analytically ! ! D9 D(19,1,2,17) 52.3765 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 42.3684 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) 168.402 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,11) -74.3886 calculate D2E/DX2 analytically ! ! D13 D(18,1,6,5) -77.6355 calculate D2E/DX2 analytically ! ! D14 D(18,1,6,7) 48.398 calculate D2E/DX2 analytically ! ! D15 D(18,1,6,11) 165.6075 calculate D2E/DX2 analytically ! ! D16 D(19,1,6,5) 166.2284 calculate D2E/DX2 analytically ! ! D17 D(19,1,6,7) -67.738 calculate D2E/DX2 analytically ! ! D18 D(19,1,6,11) 49.4714 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 48.7304 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,14) -75.9506 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,15) 171.3857 calculate D2E/DX2 analytically ! ! D22 D(16,2,3,4) -70.8969 calculate D2E/DX2 analytically ! ! D23 D(16,2,3,14) 164.422 calculate D2E/DX2 analytically ! ! D24 D(16,2,3,15) 51.7583 calculate D2E/DX2 analytically ! ! D25 D(17,2,3,4) 171.0773 calculate D2E/DX2 analytically ! ! D26 D(17,2,3,14) 46.3962 calculate D2E/DX2 analytically ! ! D27 D(17,2,3,15) -66.2675 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) -19.0318 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,13) 160.3284 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,5) 102.4074 calculate D2E/DX2 analytically ! ! D31 D(14,3,4,13) -78.2324 calculate D2E/DX2 analytically ! ! D32 D(15,3,4,5) -140.6965 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,13) 38.6637 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,6) -0.322 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,12) 177.7268 calculate D2E/DX2 analytically ! ! D36 D(13,4,5,6) -179.6869 calculate D2E/DX2 analytically ! ! D37 D(13,4,5,12) -1.6381 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,1) -11.2564 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,7) -137.5279 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,11) 107.0985 calculate D2E/DX2 analytically ! ! D41 D(12,5,6,1) 170.4763 calculate D2E/DX2 analytically ! ! D42 D(12,5,6,7) 44.2048 calculate D2E/DX2 analytically ! ! D43 D(12,5,6,11) -71.1688 calculate D2E/DX2 analytically ! ! D44 D(1,6,7,8) -59.5211 calculate D2E/DX2 analytically ! ! D45 D(1,6,7,9) 60.4671 calculate D2E/DX2 analytically ! ! D46 D(1,6,7,10) -178.0322 calculate D2E/DX2 analytically ! ! D47 D(5,6,7,8) 68.4062 calculate D2E/DX2 analytically ! ! D48 D(5,6,7,9) -171.6057 calculate D2E/DX2 analytically ! ! D49 D(5,6,7,10) -50.1049 calculate D2E/DX2 analytically ! ! D50 D(11,6,7,8) -177.3387 calculate D2E/DX2 analytically ! ! D51 D(11,6,7,9) -57.3505 calculate D2E/DX2 analytically ! ! D52 D(11,6,7,10) 64.1502 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 -0.064054 0.044879 0.038269 2 6 0 0.006261 0.032269 1.563454 3 6 0 1.461983 -0.132645 2.009906 4 6 0 2.381171 0.823751 1.294898 5 6 0 2.098918 1.480969 0.113084 6 6 0 0.717861 1.221416 -0.562764 7 6 0 0.878359 1.061654 -2.077355 8 1 0 1.413216 0.133603 -2.311405 9 1 0 -0.094986 1.026469 -2.584356 10 1 0 1.465929 1.891463 -2.470643 11 1 0 0.134985 2.140435 -0.394601 12 8 0 2.847302 2.323926 -0.485119 13 1 0 3.349180 1.026147 1.748811 14 1 0 1.737178 -1.197811 1.857332 15 1 0 1.520028 0.014520 3.099945 16 1 0 -0.386636 0.981350 1.950302 17 1 0 -0.621375 -0.772027 1.972810 18 1 0 0.360792 -0.896865 -0.337597 19 1 0 -1.108278 0.070540 -0.306815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526857 0.000000 3 C 2.499532 1.531549 0.000000 4 C 2.857427 2.517690 1.506929 0.000000 5 C 2.597383 2.929422 2.570480 1.381408 0.000000 6 C 1.535210 2.537961 3.000972 2.525005 1.559313 7 C 2.529395 3.882741 4.297984 3.699613 2.542363 8 H 2.776898 4.123630 4.329780 3.797192 2.857224 9 H 2.800471 4.266499 4.987479 4.606633 3.506561 10 H 3.470643 4.675593 4.916538 4.019575 2.691622 11 H 2.149034 2.880089 3.565035 3.103775 2.132996 12 O 3.734165 4.185673 3.765501 2.374082 1.276128 13 H 3.941955 3.492457 2.229906 1.088137 2.108464 14 H 2.845647 2.143720 1.110671 2.194942 3.217005 15 H 3.447332 2.156991 1.101459 2.157456 3.377414 16 H 2.153349 1.097622 2.159151 2.848710 3.130969 17 H 2.172646 1.099269 2.179579 3.467183 3.991812 18 H 1.099386 2.145455 2.703225 3.115685 2.979646 19 H 1.100066 2.177515 3.466226 3.912681 3.528701 6 7 8 9 10 6 C 0.000000 7 C 1.531427 0.000000 8 H 2.173614 1.096417 0.000000 9 H 2.187592 1.098039 1.773805 0.000000 10 H 2.156055 1.090182 1.765844 1.788184 0.000000 11 H 1.101190 2.132612 3.055386 2.467556 2.478578 12 O 2.399183 2.829361 3.192090 3.840215 2.457137 13 H 3.507899 4.554752 4.585842 5.535216 4.700979 14 H 3.570509 4.617847 4.388164 5.294605 5.324336 15 H 3.938973 5.320965 5.413714 5.995298 5.878545 16 H 2.755549 4.222403 4.703221 4.544252 4.879043 17 H 3.492349 4.692060 4.828480 4.927417 5.585275 18 H 2.159933 2.670287 2.462799 2.992469 3.680487 19 H 2.173662 2.839691 3.221846 2.669786 3.824193 11 12 13 14 15 11 H 0.000000 12 O 2.720024 0.000000 13 H 4.020809 2.631835 0.000000 14 H 4.333833 4.372880 2.748875 0.000000 15 H 4.318531 4.466285 2.488925 1.749568 0.000000 16 H 2.667234 4.265225 3.741514 3.044335 2.427305 17 H 3.828727 5.259093 4.364506 2.399459 2.544543 18 H 3.046215 4.071608 4.120866 2.608203 3.740474 19 H 2.416169 4.555892 5.000772 3.793266 4.303156 16 17 18 19 16 H 0.000000 17 H 1.769164 0.000000 18 H 3.053002 2.513606 0.000000 19 H 2.538685 2.478646 1.759257 0.000000 Stoichiometry C7H11O(1-) Framework group C1[X(C7H11O)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.493456 -1.441468 0.065006 2 6 0 -1.797947 -0.779595 -0.372626 3 6 0 -1.943644 0.578245 0.320689 4 6 0 -0.689518 1.405753 0.205650 5 6 0 0.569556 0.923061 -0.094399 6 6 0 0.733966 -0.609234 -0.332098 7 6 0 2.000020 -1.130284 0.354111 8 1 0 1.890822 -1.089487 1.444314 9 1 0 2.210208 -2.171354 0.075395 10 1 0 2.847142 -0.500463 0.081702 11 1 0 0.885392 -0.720166 -1.417171 12 8 0 1.634010 1.612631 -0.235580 13 1 0 -0.778291 2.478967 0.361765 14 1 0 -2.242166 0.383348 1.372587 15 1 0 -2.802506 1.111880 -0.116120 16 1 0 -1.780029 -0.631705 -1.460092 17 1 0 -2.655848 -1.428264 -0.145415 18 1 0 -0.510557 -1.555299 1.158350 19 1 0 -0.410117 -2.457369 -0.348690 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9248139 1.9944113 1.2892025 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 282 symmetry adapted basis functions of A symmetry. 282 basis functions, 424 primitive gaussians, 298 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 377.3377570457 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 282 RedAO= T EigKep= 1.06D-05 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199222/Gau-1654404.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) = -348.716575557 A.U. after 1 cycles NFock= 1 Conv=0.18D-08 -V/T= 2.0045 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 282 NBasis= 282 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 282 NOA= 31 NOB= 31 NVA= 251 NVB= 251 **** Warning!!: The largest alpha MO coefficient is 0.10370911D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.30D-14 1.67D-09 XBig12= 1.35D+02 3.44D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.30D-14 1.67D-09 XBig12= 3.50D+01 1.45D+00. 57 vectors produced by pass 2 Test12= 1.30D-14 1.67D-09 XBig12= 4.07D-01 1.21D-01. 57 vectors produced by pass 3 Test12= 1.30D-14 1.67D-09 XBig12= 1.74D-03 7.44D-03. 57 vectors produced by pass 4 Test12= 1.30D-14 1.67D-09 XBig12= 4.07D-06 2.45D-04. 48 vectors produced by pass 5 Test12= 1.30D-14 1.67D-09 XBig12= 6.61D-09 8.46D-06. 19 vectors produced by pass 6 Test12= 1.30D-14 1.67D-09 XBig12= 7.72D-12 2.54D-07. 3 vectors produced by pass 7 Test12= 1.30D-14 1.67D-09 XBig12= 9.30D-15 1.47D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 355 with 60 vectors. Isotropic polarizability for W= 0.000000 106.39 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -18.85316 -10.02042 -10.01887 -10.01704 -10.01021 Alpha occ. eigenvalues -- -10.00647 -10.00562 -9.94250 -0.77284 -0.66513 Alpha occ. eigenvalues -- -0.60256 -0.54624 -0.50640 -0.43119 -0.42437 Alpha occ. eigenvalues -- -0.34296 -0.30489 -0.28500 -0.27357 -0.26758 Alpha occ. eigenvalues -- -0.24131 -0.21618 -0.21385 -0.20699 -0.19666 Alpha occ. eigenvalues -- -0.18239 -0.15883 -0.14304 -0.12922 -0.02587 Alpha occ. eigenvalues -- 0.01200 Alpha virt. eigenvalues -- 0.11328 0.12802 0.13820 0.14238 0.15728 Alpha virt. eigenvalues -- 0.16592 0.16986 0.17722 0.18926 0.19847 Alpha virt. eigenvalues -- 0.19919 0.20689 0.20981 0.21860 0.22979 Alpha virt. eigenvalues -- 0.24113 0.24657 0.24927 0.26319 0.26757 Alpha virt. eigenvalues -- 0.27254 0.28291 0.28573 0.29173 0.30317 Alpha virt. eigenvalues -- 0.31120 0.31491 0.31845 0.32601 0.33180 Alpha virt. eigenvalues -- 0.33776 0.34911 0.35775 0.36291 0.37097 Alpha virt. eigenvalues -- 0.37667 0.38442 0.39650 0.41146 0.41771 Alpha virt. eigenvalues -- 0.42169 0.42492 0.43712 0.44175 0.45321 Alpha virt. eigenvalues -- 0.46709 0.48189 0.49130 0.52074 0.52696 Alpha virt. eigenvalues -- 0.54568 0.55521 0.57097 0.57689 0.59997 Alpha virt. eigenvalues -- 0.62070 0.62640 0.64377 0.65408 0.67235 Alpha virt. eigenvalues -- 0.69432 0.70390 0.70506 0.72030 0.73700 Alpha virt. eigenvalues -- 0.75775 0.76164 0.76707 0.77919 0.78928 Alpha virt. eigenvalues -- 0.79358 0.80459 0.80950 0.81544 0.82375 Alpha virt. eigenvalues -- 0.83718 0.85050 0.85904 0.86706 0.87462 Alpha virt. eigenvalues -- 0.88548 0.88734 0.91219 0.93987 0.94720 Alpha virt. eigenvalues -- 0.95058 0.97279 1.00202 1.02815 1.03328 Alpha virt. eigenvalues -- 1.05129 1.06652 1.06871 1.09696 1.14871 Alpha virt. eigenvalues -- 1.15819 1.17584 1.18634 1.22376 1.24368 Alpha virt. eigenvalues -- 1.27358 1.30612 1.33250 1.33969 1.35006 Alpha virt. eigenvalues -- 1.36083 1.38117 1.38327 1.41178 1.42192 Alpha virt. eigenvalues -- 1.42968 1.43071 1.44661 1.46466 1.47720 Alpha virt. eigenvalues -- 1.49704 1.50511 1.51524 1.53354 1.54030 Alpha virt. eigenvalues -- 1.54822 1.56382 1.59481 1.63580 1.65984 Alpha virt. eigenvalues -- 1.68222 1.71417 1.77075 1.81041 1.84020 Alpha virt. eigenvalues -- 1.86764 1.92200 1.93662 1.95159 1.98832 Alpha virt. eigenvalues -- 2.00155 2.02026 2.05324 2.08125 2.08987 Alpha virt. eigenvalues -- 2.11915 2.14447 2.16027 2.20775 2.25235 Alpha virt. eigenvalues -- 2.28339 2.30968 2.33270 2.33990 2.37623 Alpha virt. eigenvalues -- 2.38811 2.41773 2.43650 2.46830 2.48990 Alpha virt. eigenvalues -- 2.50233 2.52285 2.52900 2.54487 2.56467 Alpha virt. eigenvalues -- 2.60333 2.64205 2.66009 2.67553 2.72189 Alpha virt. eigenvalues -- 2.76059 2.77014 2.83760 2.84255 2.86951 Alpha virt. eigenvalues -- 2.89020 2.91626 2.93560 2.94988 2.98123 Alpha virt. eigenvalues -- 2.99781 3.01021 3.03365 3.07391 3.13361 Alpha virt. eigenvalues -- 3.16336 3.18247 3.23147 3.26363 3.34816 Alpha virt. eigenvalues -- 3.39196 3.41413 3.46161 3.48026 3.50091 Alpha virt. eigenvalues -- 3.51824 3.53232 3.53845 3.57554 3.59031 Alpha virt. eigenvalues -- 3.62411 3.64507 3.65044 3.67627 3.69286 Alpha virt. eigenvalues -- 3.69796 3.71600 3.74852 3.75767 3.76431 Alpha virt. eigenvalues -- 3.77652 3.80301 3.82149 3.82400 3.84745 Alpha virt. eigenvalues -- 3.86608 3.87951 3.91304 3.91711 3.94225 Alpha virt. eigenvalues -- 3.94736 3.98813 3.99449 4.07297 4.09416 Alpha virt. eigenvalues -- 4.16921 4.20129 4.30097 4.35780 4.38300 Alpha virt. eigenvalues -- 4.38757 4.41477 4.42723 4.47885 4.54584 Alpha virt. eigenvalues -- 4.60983 4.66569 4.70056 4.75838 4.98326 Alpha virt. eigenvalues -- 5.33598 5.55789 6.18371 7.08219 7.11737 Alpha virt. eigenvalues -- 7.29572 7.49472 7.50665 24.03788 24.06463 Alpha virt. eigenvalues -- 24.08787 24.15676 24.16834 24.23857 24.41455 Alpha virt. eigenvalues -- 50.29190 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 9.866552 -2.166001 -0.063420 -0.363696 0.919064 -1.759547 2 C -2.166001 7.122926 -0.537806 1.661679 -1.199221 0.354862 3 C -0.063420 -0.537806 6.350602 -2.263271 1.351155 0.664836 4 C -0.363696 1.661679 -2.263271 14.070041 -4.662054 -2.348285 5 C 0.919064 -1.199221 1.351155 -4.662054 8.619577 0.832469 6 C -1.759547 0.354862 0.664836 -2.348285 0.832469 7.500673 7 C -0.667309 0.183109 0.058002 -0.218064 -0.084670 0.339954 8 H 0.054283 -0.011309 -0.016005 0.041402 -0.066705 -0.101298 9 H -0.060692 0.002376 0.005990 -0.005877 0.035077 -0.050687 10 H 0.002832 0.005733 -0.001524 0.020157 0.011420 -0.053376 11 H 0.093326 -0.055818 -0.028212 0.042929 -0.088247 0.331481 12 O -0.049793 0.043173 -0.018757 -0.085330 0.491826 -0.220824 13 H 0.002886 -0.000197 -0.051550 0.256808 0.097514 0.023710 14 H -0.255478 0.135632 0.412275 0.005164 -0.064811 0.040894 15 H 0.190815 -0.118122 0.366258 -0.031445 -0.016199 -0.072012 16 H -0.104050 0.469746 -0.071463 0.007109 0.028358 -0.004969 17 H -0.106577 0.423815 -0.026427 0.014682 -0.014971 0.045580 18 H 0.434344 -0.029512 -0.023979 0.010642 0.022019 -0.127110 19 H 0.318211 -0.060015 0.078979 -0.068879 0.025907 0.030032 7 8 9 10 11 12 1 C -0.667309 0.054283 -0.060692 0.002832 0.093326 -0.049793 2 C 0.183109 -0.011309 0.002376 0.005733 -0.055818 0.043173 3 C 0.058002 -0.016005 0.005990 -0.001524 -0.028212 -0.018757 4 C -0.218064 0.041402 -0.005877 0.020157 0.042929 -0.085330 5 C -0.084670 -0.066705 0.035077 0.011420 -0.088247 0.491826 6 C 0.339954 -0.101298 -0.050687 -0.053376 0.331481 -0.220824 7 C 5.699998 0.455174 0.432418 0.410669 -0.035188 -0.047881 8 H 0.455174 0.612162 -0.045312 -0.028571 0.010659 0.005671 9 H 0.432418 -0.045312 0.658412 -0.034739 -0.010483 0.001142 10 H 0.410669 -0.028571 -0.034739 0.531630 -0.007054 -0.002661 11 H -0.035188 0.010659 -0.010483 -0.007054 0.711477 0.004355 12 O -0.047881 0.005671 0.001142 -0.002661 0.004355 8.583043 13 H -0.001967 -0.000083 0.000043 -0.000072 -0.000601 -0.006591 14 H 0.008380 -0.000037 0.000028 0.000052 -0.000549 0.001902 15 H -0.003998 0.000011 -0.000011 -0.000010 0.000602 -0.000736 16 H -0.000313 0.000054 0.000094 0.000028 0.001627 0.000056 17 H 0.002418 -0.000012 -0.000028 0.000021 -0.000385 0.000153 18 H 0.016992 0.006228 0.000934 0.000190 0.010313 0.001919 19 H 0.007724 -0.000996 0.003658 -0.000410 -0.016240 -0.001610 13 14 15 16 17 18 1 C 0.002886 -0.255478 0.190815 -0.104050 -0.106577 0.434344 2 C -0.000197 0.135632 -0.118122 0.469746 0.423815 -0.029512 3 C -0.051550 0.412275 0.366258 -0.071463 -0.026427 -0.023979 4 C 0.256808 0.005164 -0.031445 0.007109 0.014682 0.010642 5 C 0.097514 -0.064811 -0.016199 0.028358 -0.014971 0.022019 6 C 0.023710 0.040894 -0.072012 -0.004969 0.045580 -0.127110 7 C -0.001967 0.008380 -0.003998 -0.000313 0.002418 0.016992 8 H -0.000083 -0.000037 0.000011 0.000054 -0.000012 0.006228 9 H 0.000043 0.000028 -0.000011 0.000094 -0.000028 0.000934 10 H -0.000072 0.000052 -0.000010 0.000028 0.000021 0.000190 11 H -0.000601 -0.000549 0.000602 0.001627 -0.000385 0.010313 12 O -0.006591 0.001902 -0.000736 0.000056 0.000153 0.001919 13 H 0.672224 0.000144 -0.008834 -0.000050 -0.000483 -0.000276 14 H 0.000144 0.739520 -0.081705 0.010970 -0.011275 0.006971 15 H -0.008834 -0.081705 0.743265 -0.011892 -0.004161 -0.000785 16 H -0.000050 0.010970 -0.011892 0.647482 -0.050057 0.010554 17 H -0.000483 -0.011275 -0.004161 -0.050057 0.685295 -0.004884 18 H -0.000276 0.006971 -0.000785 0.010554 -0.004884 0.648788 19 H 0.000154 0.000213 -0.001039 -0.004125 -0.005848 -0.049562 19 1 C 0.318211 2 C -0.060015 3 C 0.078979 4 C -0.068879 5 C 0.025907 6 C 0.030032 7 C 0.007724 8 H -0.000996 9 H 0.003658 10 H -0.000410 11 H -0.016240 12 O -0.001610 13 H 0.000154 14 H 0.000213 15 H -0.001039 16 H -0.004125 17 H -0.005848 18 H -0.049562 19 H 0.688419 Mulliken charges: 1 1 C -0.285751 2 C -0.225049 3 C -0.185684 4 C -0.083713 5 C -0.237508 6 C 0.573615 7 C -0.555446 8 H 0.084682 9 H 0.067655 10 H 0.145686 11 H 0.036008 12 O -0.699057 13 H 0.017224 14 H 0.051709 15 H 0.049999 16 H 0.070842 17 H 0.053144 18 H 0.066217 19 H 0.055427 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.164107 2 C -0.101063 3 C -0.083976 4 C -0.066489 5 C -0.237508 6 C 0.609623 7 C -0.257423 12 O -0.699057 APT charges: 1 1 C 0.113571 2 C 0.128979 3 C 0.338316 4 C -0.569237 5 C 0.835386 6 C 0.062106 7 C 0.083294 8 H -0.043803 9 H -0.080893 10 H 0.009118 11 H -0.106446 12 O -1.070163 13 H -0.046319 14 H -0.186307 15 H -0.117790 16 H -0.061086 17 H -0.113580 18 H -0.066642 19 H -0.108503 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.061574 2 C -0.045688 3 C 0.034218 4 C -0.615556 5 C 0.835386 6 C -0.044340 7 C -0.032284 12 O -1.070163 Electronic spatial extent (au): = 1013.0348 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.1059 Y= -5.3554 Z= 0.1151 Tot= 6.1920 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.2243 YY= -69.7795 ZZ= -56.9347 XY= -6.6029 XZ= 1.3183 YZ= 1.2166 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5781 YY= -4.1333 ZZ= 8.7115 XY= -6.6029 XZ= 1.3183 YZ= 1.2166 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.6269 YYY= -14.6275 ZZZ= -2.6836 XYY= -12.9066 XXY= -11.2610 XXZ= -0.4938 XZZ= 2.7042 YZZ= -2.8649 YYZ= 0.6071 XYZ= 3.6316 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -883.9906 YYYY= -613.5767 ZZZZ= -144.9690 XXXY= -8.8735 XXXZ= 5.3192 YYYX= -16.8930 YYYZ= 7.4219 ZZZX= 2.4761 ZZZY= -2.1292 XXYY= -269.3893 XXZZ= -167.3262 YYZZ= -125.8377 XXYZ= 3.9817 YYXZ= 0.8297 ZZXY= 2.8635 N-N= 3.773377570457D+02 E-N=-1.577605420535D+03 KE= 3.471665481943D+02 Exact polarizability: 125.181 -0.833 109.115 -6.022 0.249 84.862 Approx polarizability: 174.527 1.648 145.238 -12.307 0.067 130.332 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 --- 0.0004 0.0006 0.0008 3.6614 4.0166 7.8955 Low frequencies --- 86.5900 186.2358 220.5126 Diagonal vibrational polarizability: 12.9463198 6.4355619 10.0042271 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 -- 86.5894 186.2355 220.5124 Red. masses -- 3.0163 2.8738 1.0576 Frc consts -- 0.0133 0.0587 0.0303 IR Inten -- 0.8804 2.4114 0.3108 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.17 -0.01 0.03 0.11 0.01 0.00 -0.02 2 6 -0.00 -0.06 0.07 0.07 0.03 -0.11 -0.00 -0.01 0.00 3 6 -0.05 0.05 -0.15 -0.05 0.02 -0.10 0.00 -0.01 0.00 4 6 -0.03 0.02 -0.10 0.04 -0.06 0.29 -0.00 -0.01 0.00 5 6 -0.00 0.00 0.04 -0.01 -0.03 0.03 0.00 -0.00 -0.01 6 6 -0.03 0.00 -0.00 -0.01 -0.02 0.03 -0.00 0.01 -0.03 7 6 0.07 -0.03 -0.22 0.04 0.00 -0.03 -0.02 0.02 -0.00 8 1 0.24 -0.10 -0.20 0.13 0.09 -0.03 0.16 0.57 -0.00 9 1 0.03 -0.02 -0.31 -0.01 -0.02 0.02 -0.34 -0.17 0.45 10 1 0.03 -0.01 -0.30 0.02 -0.03 -0.16 0.12 -0.34 -0.40 11 1 -0.20 0.00 -0.03 -0.08 -0.06 0.03 0.00 -0.01 -0.03 12 8 0.03 -0.01 0.19 -0.05 -0.00 -0.14 0.01 -0.00 0.04 13 1 -0.02 0.02 -0.09 0.06 -0.06 0.33 0.01 -0.02 0.06 14 1 -0.17 0.21 -0.15 -0.38 -0.00 -0.20 0.01 -0.01 0.01 15 1 -0.00 -0.01 -0.32 0.11 0.09 -0.34 -0.01 -0.01 0.01 16 1 0.01 -0.23 0.04 0.29 0.06 -0.11 -0.02 -0.01 0.00 17 1 0.01 -0.04 0.15 0.01 0.05 -0.31 0.01 -0.01 0.02 18 1 0.04 0.22 0.19 -0.09 0.21 0.13 0.03 -0.00 -0.02 19 1 0.02 -0.03 0.33 -0.00 -0.03 0.27 0.01 0.01 -0.02 4 5 6 A A A Frequencies -- 283.3571 301.4318 360.2668 Red. masses -- 2.4156 2.0800 2.0600 Frc consts -- 0.1143 0.1113 0.1575 IR Inten -- 5.3472 5.0379 1.5043 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.06 0.06 0.01 -0.06 -0.01 -0.11 -0.08 2 6 -0.06 -0.02 0.08 -0.03 -0.08 0.12 -0.01 0.04 0.04 3 6 -0.02 0.06 -0.05 -0.03 0.04 -0.09 -0.04 0.08 -0.03 4 6 0.05 -0.03 0.08 0.03 -0.02 0.08 -0.03 0.06 -0.01 5 6 -0.00 -0.06 -0.04 0.03 0.04 0.00 -0.03 -0.01 0.10 6 6 -0.03 -0.03 -0.10 0.05 0.05 -0.05 0.02 -0.02 0.15 7 6 0.01 0.22 0.02 -0.07 -0.13 0.04 0.14 -0.01 -0.02 8 1 -0.12 0.27 0.01 -0.19 -0.19 0.03 0.38 0.05 0.01 9 1 0.29 0.26 0.10 -0.19 -0.14 -0.00 0.08 -0.02 -0.02 10 1 -0.13 0.44 0.08 0.07 -0.25 0.18 0.07 -0.02 -0.24 11 1 0.02 -0.07 -0.09 0.10 0.08 -0.04 0.03 0.10 0.14 12 8 0.06 -0.12 0.05 -0.01 0.11 -0.03 -0.05 -0.03 -0.05 13 1 0.13 -0.05 0.26 0.02 -0.02 0.09 -0.03 0.10 -0.29 14 1 -0.18 0.20 -0.08 -0.26 0.23 -0.12 -0.16 0.18 -0.04 15 1 0.07 0.07 -0.23 0.09 0.02 -0.34 0.01 0.05 -0.17 16 1 -0.21 -0.14 0.06 -0.27 -0.27 0.09 -0.04 0.04 0.04 17 1 -0.04 0.01 0.24 0.05 -0.09 0.39 -0.02 0.06 0.05 18 1 0.08 -0.11 -0.07 0.17 -0.10 -0.07 -0.05 -0.50 -0.12 19 1 -0.07 -0.02 -0.13 0.07 0.05 -0.16 -0.06 0.03 -0.44 7 8 9 A A A Frequencies -- 411.8583 463.7322 489.8674 Red. masses -- 4.5595 3.6167 4.1628 Frc consts -- 0.4557 0.4582 0.5886 IR Inten -- 6.2617 5.2566 2.3602 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.11 0.03 0.18 -0.05 0.01 -0.09 -0.25 0.07 2 6 0.04 -0.17 -0.03 0.26 0.08 0.09 0.08 0.00 0.02 3 6 0.12 -0.11 -0.06 -0.02 0.08 0.03 0.19 0.05 -0.03 4 6 0.02 0.15 0.06 -0.10 0.13 -0.01 0.11 0.04 -0.01 5 6 0.03 0.17 0.11 -0.15 -0.02 -0.04 0.02 0.02 -0.09 6 6 -0.18 0.15 0.11 -0.00 0.01 -0.09 -0.10 -0.17 -0.03 7 6 -0.19 0.08 -0.06 -0.10 -0.03 -0.00 -0.07 0.01 -0.02 8 1 -0.10 0.01 -0.05 -0.29 -0.08 -0.02 -0.09 0.09 -0.03 9 1 -0.30 0.08 -0.15 -0.19 -0.05 -0.01 0.10 0.02 0.07 10 1 -0.17 0.03 -0.10 0.02 -0.12 0.17 -0.16 0.12 -0.05 11 1 -0.26 0.27 0.08 -0.01 0.03 -0.09 -0.19 -0.31 -0.02 12 8 0.18 -0.09 -0.08 -0.08 -0.15 0.02 -0.10 0.24 0.07 13 1 -0.24 0.15 -0.08 0.02 0.12 0.14 0.19 0.01 0.21 14 1 0.11 -0.16 -0.08 -0.11 0.18 0.02 0.15 0.11 -0.03 15 1 0.08 -0.16 -0.05 -0.07 -0.14 -0.16 0.18 0.01 -0.09 16 1 0.07 -0.25 -0.05 0.45 0.20 0.10 0.28 0.02 0.03 17 1 -0.02 -0.07 0.00 0.21 0.06 -0.16 -0.13 0.22 -0.14 18 1 -0.06 -0.26 0.01 0.33 -0.14 0.01 -0.08 -0.37 0.06 19 1 0.22 -0.04 -0.11 0.08 -0.01 -0.10 -0.16 -0.20 -0.07 10 11 12 A A A Frequencies -- 615.9702 639.2762 694.5391 Red. masses -- 1.7408 2.2078 2.3155 Frc consts -- 0.3892 0.5316 0.6581 IR Inten -- 23.4011 10.2519 17.8671 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.01 0.01 0.02 -0.05 0.02 0.09 0.01 2 6 -0.03 -0.02 -0.01 -0.01 -0.03 -0.07 0.03 0.03 0.01 3 6 -0.05 -0.01 -0.01 0.17 0.04 -0.07 0.07 0.00 -0.04 4 6 -0.06 0.08 -0.02 0.01 0.14 0.05 0.05 -0.14 -0.13 5 6 -0.03 0.10 -0.13 -0.09 -0.03 0.06 0.01 -0.13 0.04 6 6 0.01 -0.00 0.04 0.01 -0.03 -0.01 -0.03 0.10 0.12 7 6 0.09 -0.05 0.04 0.05 -0.02 0.02 -0.08 0.05 -0.02 8 1 0.20 -0.14 0.05 0.07 -0.01 0.02 0.08 -0.07 0.00 9 1 0.02 -0.03 -0.07 0.05 -0.03 0.03 -0.22 0.07 -0.18 10 1 0.09 -0.08 -0.01 0.04 -0.03 -0.01 -0.07 0.01 -0.10 11 1 0.07 -0.15 0.07 0.08 0.06 -0.00 -0.03 0.09 0.12 12 8 0.07 -0.01 0.00 -0.13 -0.06 0.00 -0.08 -0.01 -0.02 13 1 0.01 -0.04 0.88 0.08 0.13 0.14 0.29 -0.23 0.67 14 1 0.03 -0.03 0.01 0.31 -0.19 -0.06 0.12 0.06 -0.00 15 1 -0.14 -0.08 0.05 0.04 0.03 0.17 0.07 0.03 -0.01 16 1 -0.03 -0.04 -0.01 -0.38 -0.35 -0.12 0.01 -0.01 0.01 17 1 -0.04 -0.01 -0.01 0.04 0.09 0.44 0.05 0.02 0.07 18 1 -0.07 -0.10 -0.00 -0.07 0.32 -0.01 -0.03 -0.16 -0.02 19 1 -0.02 -0.01 -0.05 0.02 -0.11 0.25 0.13 0.19 -0.22 13 14 15 A A A Frequencies -- 743.6928 846.9320 875.5766 Red. masses -- 2.9158 2.0755 1.6715 Frc consts -- 0.9502 0.8771 0.7550 IR Inten -- 16.1224 0.9574 1.3851 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 -0.01 -0.00 0.13 -0.05 0.06 -0.04 -0.10 2 6 -0.01 -0.01 0.01 0.15 0.09 0.03 0.01 -0.08 -0.04 3 6 -0.07 0.02 0.01 -0.03 -0.07 -0.03 -0.05 0.05 0.11 4 6 -0.05 0.06 -0.14 -0.05 -0.01 0.01 0.04 0.04 -0.02 5 6 0.08 0.01 0.31 0.02 0.04 0.01 0.01 -0.02 -0.03 6 6 0.03 -0.08 -0.10 -0.05 -0.15 0.05 -0.02 -0.04 0.07 7 6 0.00 -0.02 -0.02 -0.07 -0.05 -0.01 -0.08 0.01 0.01 8 1 -0.25 0.19 -0.05 0.11 0.12 0.00 0.27 -0.04 0.05 9 1 0.22 -0.04 0.25 0.27 -0.00 0.08 -0.05 0.06 -0.16 10 1 -0.03 0.07 0.09 -0.35 0.24 -0.23 -0.25 0.11 -0.27 11 1 -0.05 0.22 -0.14 -0.05 -0.20 0.05 0.21 -0.05 0.10 12 8 0.03 0.04 -0.10 0.05 0.03 -0.01 0.00 0.02 0.01 13 1 0.05 -0.04 0.60 -0.16 -0.02 0.01 0.17 0.05 0.02 14 1 -0.02 0.08 0.04 -0.02 -0.18 -0.05 -0.21 0.27 0.09 15 1 -0.10 -0.05 -0.00 -0.10 -0.19 -0.02 0.06 0.01 -0.15 16 1 0.06 0.08 0.02 -0.16 -0.13 -0.00 -0.15 0.18 -0.01 17 1 -0.04 -0.01 -0.11 0.34 -0.05 0.38 0.09 -0.20 -0.09 18 1 0.10 0.17 0.01 -0.08 -0.00 -0.06 -0.05 0.36 -0.06 19 1 -0.11 -0.16 0.20 -0.22 0.15 -0.16 0.24 -0.19 0.32 16 17 18 A A A Frequencies -- 876.3771 949.1696 981.8017 Red. masses -- 1.8170 2.0874 1.3228 Frc consts -- 0.8222 1.1080 0.7513 IR Inten -- 4.4814 1.5990 3.2441 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.01 -0.07 -0.03 0.17 -0.01 0.02 0.01 -0.00 2 6 0.02 0.04 0.08 -0.05 -0.14 0.03 -0.07 0.00 0.07 3 6 0.15 -0.11 0.02 0.04 -0.04 0.02 0.01 0.00 -0.09 4 6 -0.05 -0.04 -0.03 0.07 0.12 -0.00 -0.01 -0.01 0.03 5 6 -0.04 0.05 0.01 -0.00 -0.03 -0.00 -0.01 0.01 0.03 6 6 -0.01 0.03 -0.02 -0.07 0.00 -0.03 0.03 -0.01 -0.04 7 6 0.05 -0.01 0.03 0.05 -0.09 0.02 -0.06 -0.01 0.05 8 1 0.12 -0.05 0.04 0.02 0.13 0.01 0.35 -0.06 0.08 9 1 0.01 -0.00 -0.02 0.37 -0.07 0.21 0.01 0.06 -0.16 10 1 0.06 -0.04 -0.00 -0.13 0.14 -0.02 -0.25 0.11 -0.28 11 1 0.10 0.12 -0.01 -0.18 -0.02 -0.04 0.41 0.01 0.02 12 8 -0.01 -0.03 0.00 -0.05 -0.02 0.01 -0.00 -0.01 -0.01 13 1 -0.30 -0.08 0.05 0.15 0.12 0.02 -0.12 -0.01 -0.01 14 1 -0.22 0.26 -0.02 -0.03 0.16 0.03 0.24 -0.09 -0.04 15 1 0.32 -0.22 -0.45 0.09 -0.06 -0.12 -0.07 0.07 0.17 16 1 -0.01 0.33 0.12 0.28 0.08 0.06 0.29 -0.01 0.06 17 1 -0.10 0.16 -0.04 -0.02 -0.32 -0.37 -0.22 0.12 -0.20 18 1 -0.07 0.27 -0.03 0.07 -0.12 -0.04 0.41 0.04 0.01 19 1 -0.17 -0.09 0.18 0.14 0.29 -0.27 -0.09 -0.00 -0.00 19 20 21 A A A Frequencies -- 1005.1201 1062.4860 1076.2625 Red. masses -- 1.8135 2.5989 1.4078 Frc consts -- 1.0794 1.7286 0.9608 IR Inten -- 11.6443 18.2575 4.6146 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.02 0.03 0.06 0.06 0.08 -0.04 0.04 0.01 2 6 -0.08 0.04 -0.06 -0.13 0.03 -0.03 0.03 -0.07 -0.03 3 6 0.07 0.05 0.01 0.05 -0.11 0.02 0.04 0.08 0.05 4 6 -0.07 -0.10 -0.01 -0.01 0.13 -0.01 -0.04 -0.04 -0.02 5 6 -0.04 0.08 -0.02 0.02 -0.01 0.03 -0.02 0.05 0.04 6 6 -0.04 -0.02 0.04 0.20 -0.12 0.04 0.02 -0.05 -0.04 7 6 -0.01 -0.08 -0.02 -0.09 0.08 -0.08 -0.00 0.04 0.01 8 1 -0.10 0.17 -0.03 -0.25 0.01 -0.10 0.07 -0.11 0.03 9 1 0.33 -0.08 0.23 -0.26 0.05 -0.12 -0.17 0.04 -0.13 10 1 -0.17 0.15 -0.01 0.01 -0.03 0.00 0.09 -0.09 -0.01 11 1 -0.24 0.02 0.01 0.19 -0.47 0.07 0.09 -0.20 -0.02 12 8 0.01 -0.02 0.00 -0.03 -0.02 0.00 0.00 -0.01 -0.01 13 1 -0.34 -0.13 0.07 -0.14 0.11 0.06 -0.31 -0.07 0.05 14 1 0.00 0.13 0.01 -0.26 -0.05 -0.06 -0.02 0.16 0.05 15 1 0.23 0.34 0.04 0.16 -0.13 -0.23 0.29 0.49 0.08 16 1 -0.15 0.09 -0.05 -0.19 0.20 -0.01 0.13 -0.22 -0.05 17 1 -0.13 0.13 0.01 -0.16 0.07 -0.04 0.25 -0.36 -0.06 18 1 0.12 -0.07 0.02 -0.08 -0.25 0.04 -0.07 -0.09 -0.00 19 1 0.44 0.02 -0.01 0.10 0.15 -0.16 -0.29 0.05 -0.09 22 23 24 A A A Frequencies -- 1103.8840 1120.3139 1166.5367 Red. masses -- 1.8152 1.5325 1.5856 Frc consts -- 1.3033 1.1333 1.2713 IR Inten -- 0.9535 9.3243 0.5931 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.05 -0.07 -0.02 0.05 0.08 -0.00 -0.04 2 6 0.00 -0.05 0.06 0.03 -0.01 -0.04 -0.06 0.06 0.03 3 6 0.01 0.03 -0.08 0.00 0.00 0.09 -0.02 -0.08 -0.01 4 6 0.00 -0.03 0.05 -0.01 0.01 -0.04 0.07 0.04 -0.03 5 6 -0.03 0.03 -0.05 -0.01 0.01 -0.05 -0.00 0.01 -0.04 6 6 0.13 -0.02 0.13 0.11 0.08 0.01 -0.08 -0.07 0.09 7 6 -0.04 -0.01 -0.11 -0.05 -0.06 -0.03 0.03 0.03 -0.02 8 1 -0.38 0.20 -0.14 -0.02 0.18 -0.03 -0.11 -0.05 -0.02 9 1 0.07 -0.06 0.18 0.25 -0.03 0.10 -0.11 -0.02 0.05 10 1 -0.03 0.08 0.11 -0.23 0.17 -0.08 0.14 -0.07 0.11 11 1 0.09 0.29 0.09 0.28 0.39 0.00 -0.14 0.29 0.05 12 8 -0.01 -0.02 0.01 -0.01 -0.02 0.01 -0.01 0.00 0.01 13 1 -0.09 -0.04 0.04 0.17 0.02 0.02 0.05 0.03 0.05 14 1 0.41 0.27 0.07 -0.39 -0.24 -0.05 -0.23 -0.32 -0.11 15 1 -0.13 -0.02 0.13 0.17 0.13 -0.08 0.22 0.32 0.03 16 1 0.09 0.16 0.09 0.12 -0.36 -0.08 0.08 -0.04 0.01 17 1 0.09 -0.25 -0.17 -0.07 0.16 0.11 0.10 -0.19 -0.07 18 1 -0.20 0.11 -0.04 0.03 -0.08 0.04 0.46 0.14 -0.02 19 1 -0.24 -0.08 0.11 -0.17 -0.00 -0.02 -0.39 -0.08 0.06 25 26 27 A A A Frequencies -- 1216.2623 1258.7231 1275.6417 Red. masses -- 1.6073 1.3422 1.4843 Frc consts -- 1.4009 1.2529 1.4230 IR Inten -- 3.0503 17.8814 22.9613 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.06 -0.11 0.02 0.04 0.04 0.04 0.02 -0.02 2 6 0.02 -0.06 0.04 -0.02 -0.01 -0.11 -0.01 -0.03 0.01 3 6 0.03 0.08 0.04 0.02 0.01 0.06 0.01 -0.02 -0.01 4 6 -0.06 -0.02 -0.00 -0.02 -0.03 0.02 -0.03 -0.07 -0.01 5 6 0.01 -0.03 -0.00 -0.03 0.01 -0.01 -0.08 0.15 0.05 6 6 -0.02 -0.06 0.08 -0.02 -0.07 0.02 0.02 0.00 0.01 7 6 0.03 0.04 -0.05 0.01 0.02 0.01 -0.01 -0.00 -0.01 8 1 -0.22 -0.01 -0.07 0.01 -0.06 0.01 -0.01 -0.00 -0.01 9 1 -0.12 -0.03 0.06 -0.08 0.00 -0.01 0.03 -0.01 0.03 10 1 0.14 -0.05 0.12 0.04 -0.04 0.01 0.01 -0.01 0.02 11 1 0.02 -0.23 0.10 -0.01 0.29 -0.01 -0.07 -0.38 0.03 12 8 0.03 0.02 -0.00 0.02 0.01 -0.00 0.01 -0.02 -0.01 13 1 -0.09 -0.02 0.01 0.11 -0.01 -0.04 0.84 0.02 -0.15 14 1 -0.15 -0.19 -0.04 0.16 0.47 0.16 0.01 -0.05 -0.02 15 1 -0.06 -0.08 0.00 -0.15 -0.42 -0.16 0.07 0.06 -0.00 16 1 0.38 -0.34 0.00 -0.07 -0.21 -0.14 0.01 0.08 0.03 17 1 -0.32 0.38 -0.02 -0.07 0.10 0.03 -0.10 0.09 -0.02 18 1 0.19 0.21 -0.09 0.41 -0.07 0.03 -0.05 0.02 -0.02 19 1 0.31 0.04 0.02 -0.29 0.06 -0.10 -0.19 -0.02 0.01 28 29 30 A A A Frequencies -- 1305.3940 1328.7699 1343.3369 Red. masses -- 1.4020 1.3449 2.0048 Frc consts -- 1.4076 1.3990 2.1315 IR Inten -- 17.4548 6.0163 22.0841 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 -0.01 -0.05 0.02 0.06 -0.03 0.01 -0.02 2 6 -0.01 -0.05 0.03 0.01 -0.01 0.00 0.02 0.07 0.01 3 6 0.02 0.04 -0.01 0.03 0.03 -0.02 -0.10 -0.10 0.01 4 6 -0.03 -0.01 0.00 -0.04 -0.02 0.00 0.12 -0.01 -0.02 5 6 -0.00 0.02 -0.03 -0.03 0.01 -0.00 0.04 0.14 0.00 6 6 0.08 -0.11 -0.03 -0.08 -0.09 -0.02 -0.01 -0.07 -0.01 7 6 -0.03 0.04 0.06 0.02 0.03 -0.03 -0.05 0.04 -0.02 8 1 0.17 -0.13 0.08 -0.07 -0.08 -0.03 0.16 -0.14 0.01 9 1 -0.08 0.08 -0.15 -0.01 -0.02 0.09 0.20 0.04 0.09 10 1 -0.01 -0.08 -0.14 0.12 -0.08 0.06 0.19 -0.23 0.08 11 1 -0.53 0.56 -0.17 0.62 0.35 0.03 0.15 0.16 -0.02 12 8 0.01 0.00 0.00 0.03 0.02 -0.00 -0.09 -0.06 0.01 13 1 0.07 -0.01 0.01 0.22 0.01 -0.03 -0.03 -0.02 -0.00 14 1 -0.10 -0.21 -0.07 -0.04 -0.18 -0.07 0.15 0.34 0.14 15 1 -0.03 -0.02 0.02 0.02 0.03 0.01 0.06 0.14 0.02 16 1 0.05 0.09 0.05 -0.13 0.31 0.05 0.24 -0.40 -0.04 17 1 -0.13 0.09 -0.04 0.14 -0.15 0.05 -0.05 0.17 0.07 18 1 -0.33 -0.07 -0.03 0.01 -0.13 0.04 -0.21 0.02 -0.02 19 1 0.07 0.03 0.01 0.37 0.10 -0.04 0.44 0.03 0.00 31 32 33 A A A Frequencies -- 1352.1895 1361.7639 1371.6474 Red. masses -- 1.5327 1.5020 1.6824 Frc consts -- 1.6512 1.6410 1.8650 IR Inten -- 120.8616 5.0921 36.3980 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 -0.00 -0.08 0.02 0.01 -0.14 -0.04 -0.01 2 6 0.04 -0.02 0.01 0.12 -0.11 -0.03 -0.01 0.09 0.01 3 6 -0.06 -0.11 -0.02 -0.06 -0.02 -0.02 0.01 -0.07 -0.02 4 6 -0.02 0.05 0.01 0.03 0.01 -0.00 -0.07 0.02 0.02 5 6 -0.06 -0.08 -0.00 0.02 0.01 -0.01 -0.06 -0.05 0.00 6 6 -0.03 -0.02 -0.01 0.04 -0.00 0.02 0.10 -0.01 0.01 7 6 0.07 -0.02 0.02 -0.03 0.02 -0.01 -0.01 0.00 0.02 8 1 -0.26 0.05 -0.02 0.13 -0.03 0.01 0.02 0.03 0.02 9 1 -0.31 -0.05 -0.10 0.11 0.03 0.04 -0.07 0.02 -0.10 10 1 -0.16 0.21 -0.14 0.09 -0.10 0.08 -0.06 0.04 -0.05 11 1 0.13 0.15 -0.01 -0.17 -0.03 -0.00 -0.36 -0.00 -0.06 12 8 0.05 0.04 -0.01 -0.02 -0.01 0.00 0.05 0.03 -0.01 13 1 0.09 0.06 -0.00 -0.09 0.00 0.03 0.27 0.06 -0.03 14 1 0.15 0.33 0.11 0.07 0.02 0.02 0.12 0.17 0.04 15 1 0.22 0.41 0.09 0.09 0.31 0.09 0.15 0.15 -0.01 16 1 0.05 -0.05 0.01 -0.39 0.45 0.04 0.05 -0.16 -0.02 17 1 -0.22 0.34 0.07 -0.19 0.34 0.10 0.28 -0.29 -0.00 18 1 -0.31 -0.00 -0.01 0.47 0.02 0.02 0.41 0.09 0.01 19 1 -0.06 0.03 -0.03 -0.04 0.06 -0.07 0.50 0.00 0.02 34 35 36 A A A Frequencies -- 1385.6122 1473.4802 1476.4578 Red. masses -- 1.6592 1.0785 1.0851 Frc consts -- 1.8769 1.3797 1.3937 IR Inten -- 48.7998 10.1079 9.1346 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 -0.01 -0.00 0.02 -0.02 -0.00 -0.03 0.01 2 6 -0.02 0.00 0.01 -0.04 -0.02 -0.04 -0.04 -0.02 -0.04 3 6 0.02 -0.03 -0.01 0.00 -0.01 -0.01 0.02 -0.01 -0.01 4 6 -0.08 0.04 0.02 -0.01 0.00 0.00 -0.00 0.00 0.00 5 6 -0.04 -0.13 -0.01 0.02 -0.00 -0.00 0.02 0.01 -0.00 6 6 -0.01 0.02 0.01 -0.01 0.00 0.01 0.02 0.01 -0.01 7 6 -0.11 0.03 -0.05 -0.01 -0.02 0.03 0.01 0.01 -0.02 8 1 0.45 -0.11 0.02 -0.15 0.35 -0.01 0.13 -0.29 0.01 9 1 0.49 0.06 0.24 0.21 0.15 -0.41 -0.19 -0.13 0.34 10 1 0.29 -0.34 0.31 0.13 -0.23 -0.05 -0.12 0.21 0.04 11 1 0.02 -0.01 0.02 0.01 -0.01 0.01 -0.06 -0.00 -0.02 12 8 0.07 0.05 -0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.00 13 1 0.07 0.06 -0.00 0.01 0.01 0.00 0.00 0.00 -0.00 14 1 0.02 0.12 0.02 -0.04 0.08 0.00 -0.18 0.14 -0.03 15 1 0.09 0.11 0.03 -0.03 0.01 0.06 -0.11 -0.01 0.20 16 1 0.09 -0.07 -0.00 0.40 0.24 0.01 0.39 0.25 0.02 17 1 -0.05 0.04 -0.01 0.09 0.02 0.46 0.10 -0.01 0.45 18 1 -0.20 0.05 -0.01 0.06 -0.20 -0.03 -0.01 0.25 0.03 19 1 -0.17 -0.00 -0.03 -0.02 -0.08 0.20 -0.01 0.07 -0.23 37 38 39 A A A Frequencies -- 1481.1296 1498.3137 1500.0519 Red. masses -- 1.0842 1.1017 1.0571 Frc consts -- 1.4014 1.4572 1.4015 IR Inten -- 13.0409 6.6114 5.8482 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.03 -0.01 0.03 -0.02 -0.00 0.01 -0.00 2 6 0.01 0.00 0.01 0.02 0.01 0.01 0.01 0.00 0.01 3 6 0.03 -0.01 -0.02 0.05 -0.03 -0.03 0.01 -0.01 -0.01 4 6 -0.01 -0.00 0.00 -0.01 0.00 0.00 0.01 -0.00 -0.00 5 6 0.01 0.01 -0.00 0.02 -0.00 -0.00 -0.00 0.01 0.00 6 6 -0.01 -0.01 0.01 -0.00 0.01 -0.00 -0.01 -0.03 -0.01 7 6 -0.00 -0.01 0.03 0.00 0.01 0.00 -0.01 -0.04 -0.03 8 1 -0.17 0.20 -0.01 -0.08 -0.16 -0.00 0.40 0.46 0.01 9 1 0.16 0.11 -0.28 0.04 -0.01 0.11 -0.30 -0.03 -0.20 10 1 0.09 -0.19 -0.12 -0.02 -0.03 -0.14 -0.00 0.25 0.61 11 1 0.04 0.02 0.01 0.00 -0.02 0.00 0.01 0.04 -0.01 12 8 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 13 1 0.03 0.00 -0.01 0.03 0.01 -0.01 0.00 -0.01 -0.00 14 1 -0.23 0.13 -0.04 -0.47 0.31 -0.08 -0.15 0.08 -0.03 15 1 -0.12 -0.00 0.25 -0.24 0.01 0.52 -0.08 -0.01 0.15 16 1 -0.13 -0.05 -0.00 -0.15 -0.09 -0.01 -0.04 -0.03 -0.00 17 1 -0.02 -0.02 -0.14 -0.02 0.01 -0.16 -0.01 0.01 -0.05 18 1 -0.05 0.52 0.07 0.06 -0.32 -0.05 -0.02 -0.03 -0.01 19 1 -0.01 0.19 -0.49 0.01 -0.11 0.31 0.04 0.00 0.01 40 41 42 A A A Frequencies -- 1587.1537 2801.6647 2920.7917 Red. masses -- 5.6511 1.0801 1.0744 Frc consts -- 8.3872 4.9952 5.4001 IR Inten -- 419.7270 252.7406 109.5872 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 2 6 -0.00 0.01 0.01 -0.00 -0.00 0.00 0.01 0.01 0.01 3 6 0.03 -0.02 -0.01 0.01 0.01 -0.08 -0.06 0.04 -0.03 4 6 -0.36 0.05 0.08 0.00 0.00 0.00 -0.00 -0.00 -0.00 5 6 0.48 0.01 -0.10 -0.00 0.00 0.00 0.00 -0.00 -0.00 6 6 -0.06 0.02 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 7 6 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 8 1 0.04 0.02 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 9 1 -0.13 -0.02 -0.01 -0.00 0.00 0.00 0.00 -0.01 -0.00 10 1 -0.03 0.10 0.06 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 1 0.02 0.12 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 12 8 -0.14 -0.07 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 13 1 0.47 0.18 -0.06 0.00 -0.00 -0.00 -0.00 0.04 0.01 14 1 0.30 0.12 0.11 -0.23 -0.16 0.95 -0.00 0.03 -0.10 15 1 0.26 0.21 -0.16 0.07 -0.04 0.00 0.74 -0.48 0.40 16 1 -0.05 -0.06 -0.01 -0.00 0.01 -0.04 0.01 0.02 -0.13 17 1 0.00 -0.04 -0.10 0.04 0.02 -0.01 -0.14 -0.10 0.04 18 1 -0.01 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.01 19 1 -0.09 -0.03 0.02 -0.00 0.01 0.01 -0.00 0.04 0.02 43 44 45 A A A Frequencies -- 2937.3842 2947.4196 2968.3108 Red. masses -- 1.0817 1.0630 1.0603 Frc consts -- 5.4991 5.4407 5.5044 IR Inten -- 33.5274 79.6397 173.8674 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.03 0.02 0.00 -0.06 0.01 0.00 -0.02 0.03 2 6 -0.00 -0.00 0.00 0.03 0.02 0.00 -0.04 -0.03 -0.02 3 6 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.01 0.01 -0.00 4 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 5 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 6 6 0.01 -0.01 -0.07 0.00 -0.00 -0.02 0.00 0.00 -0.00 7 6 -0.00 0.00 0.01 -0.00 0.01 0.00 -0.01 0.01 -0.01 8 1 0.01 -0.00 -0.07 -0.00 0.00 0.02 -0.02 0.01 0.14 9 1 0.01 -0.07 -0.02 0.02 -0.10 -0.03 0.03 -0.19 -0.05 10 1 0.01 0.02 -0.00 0.02 0.02 -0.01 0.05 0.04 -0.02 11 1 -0.12 0.09 0.90 -0.04 0.03 0.26 -0.00 0.00 0.01 12 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 13 1 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 0.02 0.00 14 1 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.03 15 1 0.02 -0.01 0.01 -0.10 0.06 -0.05 0.12 -0.08 0.07 16 1 0.00 -0.00 0.01 0.01 0.02 -0.12 -0.02 -0.06 0.40 17 1 0.04 0.03 -0.01 -0.34 -0.26 0.10 0.55 0.41 -0.16 18 1 -0.00 0.02 -0.08 0.01 0.02 -0.41 0.00 0.03 -0.41 19 1 0.03 -0.34 -0.14 -0.05 0.66 0.29 -0.02 0.23 0.11 46 47 48 A A A Frequencies -- 2978.2522 2980.1303 3004.5710 Red. masses -- 1.0871 1.0555 1.0965 Frc consts -- 5.6812 5.5233 5.8322 IR Inten -- 40.3637 165.9180 105.8600 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.07 0.00 -0.02 -0.03 0.00 -0.01 -0.04 2 6 -0.02 -0.02 0.03 -0.02 -0.01 0.01 0.02 0.02 -0.07 3 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 4 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 5 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 -0.02 0.00 -0.00 -0.01 0.00 -0.00 -0.01 7 6 -0.01 0.03 -0.00 0.02 -0.04 0.02 -0.00 0.01 0.01 8 1 -0.02 0.01 0.15 0.06 -0.03 -0.48 0.01 -0.00 -0.08 9 1 0.08 -0.40 -0.12 -0.12 0.63 0.18 0.01 -0.07 -0.02 10 1 0.09 0.08 -0.03 -0.16 -0.13 0.06 0.01 0.01 0.00 11 1 -0.03 0.02 0.17 -0.02 0.02 0.16 -0.01 0.01 0.08 12 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 13 1 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 14 1 0.00 0.01 -0.02 0.01 0.01 -0.02 -0.01 -0.01 0.05 15 1 -0.00 0.00 -0.00 0.03 -0.02 0.02 0.04 -0.03 0.02 16 1 0.00 0.04 -0.30 -0.00 0.00 -0.03 -0.01 -0.12 0.83 17 1 0.21 0.16 -0.05 0.23 0.17 -0.06 -0.24 -0.18 0.05 18 1 -0.01 -0.07 0.67 -0.00 -0.02 0.19 -0.00 -0.04 0.38 19 1 -0.03 0.33 0.13 -0.02 0.32 0.13 -0.01 0.12 0.04 49 50 51 A A A Frequencies -- 3026.5886 3099.3039 3103.0764 Red. masses -- 1.0969 1.0937 1.0857 Frc consts -- 5.9202 6.1899 6.1592 IR Inten -- 94.4868 18.5156 71.8144 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 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 4 6 0.00 0.00 0.00 -0.00 0.01 0.00 0.01 -0.08 -0.01 5 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 6 6 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 7 6 0.01 -0.05 -0.07 -0.06 -0.06 0.03 -0.01 -0.01 0.00 8 1 -0.09 0.02 0.82 0.01 -0.02 -0.20 0.00 -0.00 -0.02 9 1 -0.09 0.50 0.12 -0.04 0.14 0.05 -0.00 0.02 0.01 10 1 0.08 0.04 -0.05 0.75 0.55 -0.24 0.09 0.07 -0.03 11 1 -0.02 0.01 0.14 0.00 -0.00 -0.03 0.00 -0.00 -0.01 12 8 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 13 1 0.00 -0.00 -0.00 0.01 -0.12 -0.02 -0.09 0.97 0.14 14 1 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 15 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.03 0.02 -0.02 16 1 0.00 -0.01 0.05 -0.00 0.00 -0.00 0.00 0.00 -0.01 17 1 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 1 -0.00 -0.01 0.10 0.00 0.00 -0.01 0.00 0.00 0.00 19 1 -0.00 0.05 0.02 0.00 -0.01 -0.00 0.00 -0.01 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 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 Molecular mass: 111.08099 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 617.044789 904.899187 1399.889584 X 0.995193 -0.097749 0.005960 Y 0.097724 0.995204 0.004368 Z -0.006358 -0.003764 0.999973 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.14037 0.09572 0.06187 Rotational constants (GHZ): 2.92481 1.99441 1.28920 Zero-point vibrational energy 427935.4 (Joules/Mol) 102.27901 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 124.58 267.95 317.27 407.69 433.69 (Kelvin) 518.34 592.57 667.21 704.81 886.24 919.78 999.29 1070.01 1218.55 1259.76 1260.91 1365.64 1412.59 1446.14 1528.68 1548.50 1588.24 1611.88 1678.39 1749.93 1811.02 1835.36 1878.17 1911.80 1932.76 1945.50 1959.27 1973.49 1993.59 2120.01 2124.29 2131.02 2155.74 2158.24 2283.56 4030.97 4202.37 4226.24 4240.68 4270.74 4285.04 4287.74 4322.91 4354.59 4459.21 4464.63 Zero-point correction= 0.162992 (Hartree/Particle) Thermal correction to Energy= 0.170754 Thermal correction to Enthalpy= 0.171698 Thermal correction to Gibbs Free Energy= 0.131150 Sum of electronic and zero-point Energies= -348.553584 Sum of electronic and thermal Energies= -348.545822 Sum of electronic and thermal Enthalpies= -348.544878 Sum of electronic and thermal Free Energies= -348.585426 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.150 30.189 85.341 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.031 Rotational 0.889 2.981 28.149 Vibrational 105.372 24.228 17.161 Vibration 1 0.601 1.959 3.736 Vibration 2 0.632 1.859 2.265 Vibration 3 0.647 1.810 1.955 Vibration 4 0.682 1.705 1.513 Vibration 5 0.693 1.671 1.409 Vibration 6 0.735 1.554 1.121 Vibration 7 0.776 1.444 0.920 Vibration 8 0.821 1.331 0.755 Vibration 9 0.846 1.273 0.684 Vibration 10 0.976 0.998 0.423 Q Log10(Q) Ln(Q) Total Bot 0.473652D-60 -60.324540 -138.902387 Total V=0 0.443100D+15 14.646501 33.724816 Vib (Bot) 0.325234D-73 -73.487805 -169.211923 Vib (Bot) 1 0.237586D+01 0.375822 0.865361 Vib (Bot) 2 0.107612D+01 0.031861 0.073362 Vib (Bot) 3 0.896825D+00 -0.047292 -0.108895 Vib (Bot) 4 0.677306D+00 -0.169215 -0.389632 Vib (Bot) 5 0.630401D+00 -0.200383 -0.461399 Vib (Bot) 6 0.508672D+00 -0.293562 -0.675951 Vib (Bot) 7 0.428972D+00 -0.367571 -0.846364 Vib (Bot) 8 0.365646D+00 -0.436939 -1.006090 Vib (Bot) 9 0.338510D+00 -0.470429 -1.083202 Vib (Bot) 10 0.238424D+00 -0.622650 -1.433706 Vib (V=0) 0.304254D+02 1.483237 3.415279 Vib (V=0) 1 0.292791D+01 0.466557 1.074288 Vib (V=0) 2 0.168661D+01 0.227014 0.522718 Vib (V=0) 3 0.152679D+01 0.183779 0.423166 Vib (V=0) 4 0.134187D+01 0.127710 0.294063 Vib (V=0) 5 0.130462D+01 0.115482 0.265908 Vib (V=0) 6 0.121327D+01 0.083956 0.193315 Vib (V=0) 7 0.115880D+01 0.064008 0.147385 Vib (V=0) 8 0.111943D+01 0.048998 0.112822 Vib (V=0) 9 0.110381D+01 0.042895 0.098770 Vib (V=0) 10 0.105394D+01 0.022815 0.052532 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.460165D+08 7.662913 17.644510 Rotational 0.316483D+06 5.500351 12.665026 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022898 0.000022188 -0.000010782 2 6 -0.000010394 -0.000005667 0.000010149 3 6 -0.000006919 0.000023599 -0.000019115 4 6 0.000001086 0.000067036 -0.000056621 5 6 0.000008253 -0.000047796 0.000061707 6 6 -0.000014170 -0.000039926 0.000012418 7 6 -0.000002883 0.000017920 0.000041082 8 1 0.000012885 -0.000010628 -0.000000204 9 1 -0.000000384 0.000003117 -0.000003298 10 1 0.000009253 0.000001074 -0.000022367 11 1 0.000022394 0.000017840 0.000009239 12 8 -0.000014152 -0.000013391 0.000002901 13 1 -0.000022981 -0.000011587 -0.000001932 14 1 -0.000003427 -0.000026487 -0.000002240 15 1 0.000012624 0.000001030 -0.000005036 16 1 -0.000003014 0.000006864 -0.000007385 17 1 -0.000009451 -0.000003268 -0.000005445 18 1 0.000001625 -0.000004863 0.000005732 19 1 -0.000003244 0.000002946 -0.000008803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067036 RMS 0.000020656 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000094012 RMS 0.000012817 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 --- 0.00209 0.00259 0.00432 0.00545 0.00885 Eigenvalues --- 0.02188 0.02667 0.03451 0.03786 0.03897 Eigenvalues --- 0.03935 0.04268 0.04421 0.04472 0.04599 Eigenvalues --- 0.05172 0.05853 0.06000 0.06885 0.07550 Eigenvalues --- 0.07863 0.09109 0.10117 0.10887 0.11514 Eigenvalues --- 0.12440 0.14152 0.15193 0.17023 0.17941 Eigenvalues --- 0.20005 0.20304 0.24213 0.25671 0.26084 Eigenvalues --- 0.27436 0.28220 0.28912 0.29361 0.30798 Eigenvalues --- 0.31147 0.31180 0.31473 0.31836 0.31977 Eigenvalues --- 0.32630 0.32815 0.34294 0.34435 0.40395 Eigenvalues --- 0.59369 Angle between quadratic step and forces= 72.07 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024403 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88534 -0.00001 0.00000 0.00001 0.00001 2.88535 R2 2.90113 -0.00003 0.00000 -0.00013 -0.00013 2.90099 R3 2.07754 0.00000 0.00000 0.00002 0.00002 2.07756 R4 2.07882 0.00001 0.00000 0.00002 0.00002 2.07884 R5 2.89421 0.00000 0.00000 0.00001 0.00001 2.89422 R6 2.07421 0.00000 0.00000 0.00001 0.00001 2.07421 R7 2.07732 0.00001 0.00000 0.00001 0.00001 2.07733 R8 2.84768 -0.00000 0.00000 -0.00000 -0.00000 2.84768 R9 2.09886 0.00002 0.00000 0.00010 0.00010 2.09896 R10 2.08146 -0.00000 0.00000 -0.00003 -0.00003 2.08143 R11 2.61048 -0.00009 0.00000 -0.00022 -0.00022 2.61026 R12 2.05628 -0.00002 0.00000 -0.00007 -0.00007 2.05621 R13 2.94667 -0.00003 0.00000 -0.00009 -0.00009 2.94659 R14 2.41153 -0.00002 0.00000 -0.00000 -0.00000 2.41153 R15 2.89398 -0.00002 0.00000 -0.00007 -0.00007 2.89390 R16 2.08095 0.00000 0.00000 0.00002 0.00002 2.08097 R17 2.07193 0.00001 0.00000 0.00005 0.00005 2.07198 R18 2.07499 0.00000 0.00000 0.00002 0.00002 2.07501 R19 2.06015 0.00001 0.00000 0.00003 0.00003 2.06017 A1 1.95405 -0.00001 0.00000 0.00003 0.00003 1.95409 A2 1.89298 0.00000 0.00000 -0.00012 -0.00012 1.89287 A3 1.93613 0.00000 0.00000 0.00009 0.00009 1.93621 A4 1.90266 0.00000 0.00000 0.00001 0.00001 1.90267 A5 1.92067 0.00000 0.00000 0.00000 0.00000 1.92067 A6 1.85413 -0.00000 0.00000 -0.00001 -0.00001 1.85412 A7 1.91330 -0.00002 0.00000 -0.00020 -0.00020 1.91310 A8 1.90544 0.00000 0.00000 -0.00000 -0.00000 1.90544 A9 1.93021 0.00000 0.00000 -0.00003 -0.00003 1.93018 A10 1.90773 0.00000 0.00000 0.00008 0.00008 1.90781 A11 1.93409 0.00001 0.00000 0.00008 0.00008 1.93417 A12 1.87237 -0.00000 0.00000 0.00008 0.00008 1.87245 A13 1.95317 0.00000 0.00000 0.00005 0.00005 1.95322 A14 1.87416 -0.00000 0.00000 -0.00012 -0.00012 1.87404 A15 1.90094 0.00001 0.00000 0.00018 0.00018 1.90113 A16 1.97398 0.00000 0.00000 0.00007 0.00007 1.97405 A17 1.93116 -0.00001 0.00000 -0.00016 -0.00016 1.93101 A18 1.82453 -0.00000 0.00000 -0.00003 -0.00003 1.82451 A19 2.19351 -0.00000 0.00000 -0.00008 -0.00008 2.19343 A20 2.05190 -0.00001 0.00000 -0.00007 -0.00007 2.05183 A21 2.03773 0.00001 0.00000 0.00015 0.00015 2.03788 A22 2.06301 0.00001 0.00000 -0.00001 -0.00001 2.06300 A23 2.20865 0.00001 0.00000 0.00007 0.00007 2.20872 A24 2.01107 -0.00002 0.00000 -0.00007 -0.00007 2.01100 A25 1.99213 0.00001 0.00000 0.00008 0.00008 1.99220 A26 1.93973 -0.00001 0.00000 -0.00007 -0.00007 1.93967 A27 1.88621 0.00001 0.00000 0.00017 0.00017 1.88638 A28 1.93179 -0.00001 0.00000 0.00001 0.00001 1.93180 A29 1.83765 -0.00001 0.00000 -0.00028 -0.00028 1.83737 A30 1.86875 0.00001 0.00000 0.00009 0.00009 1.86884 A31 1.92895 -0.00001 0.00000 -0.00007 -0.00007 1.92888 A32 1.94668 -0.00000 0.00000 -0.00002 -0.00002 1.94667 A33 1.91120 0.00003 0.00000 0.00028 0.00028 1.91148 A34 1.88256 0.00000 0.00000 -0.00002 -0.00002 1.88254 A35 1.88005 -0.00001 0.00000 -0.00010 -0.00010 1.87995 A36 1.91302 -0.00001 0.00000 -0.00008 -0.00008 1.91294 D1 -1.07831 0.00001 0.00000 0.00004 0.00004 -1.07827 D2 1.01099 0.00000 0.00000 0.00001 0.00001 1.01101 D3 3.06722 0.00000 0.00000 0.00009 0.00009 3.06731 D4 1.02181 0.00001 0.00000 -0.00000 -0.00000 1.02180 D5 3.11110 0.00000 0.00000 -0.00003 -0.00003 3.11107 D6 -1.11586 0.00000 0.00000 0.00005 0.00005 -1.11581 D7 3.05180 0.00001 0.00000 -0.00004 -0.00004 3.05176 D8 -1.14208 0.00000 0.00000 -0.00007 -0.00007 -1.14215 D9 0.91414 0.00000 0.00000 0.00001 0.00001 0.91415 D10 0.73947 0.00001 0.00000 0.00002 0.00002 0.73949 D11 2.93917 -0.00000 0.00000 0.00004 0.00004 2.93921 D12 -1.29833 0.00001 0.00000 0.00022 0.00022 -1.29811 D13 -1.35500 0.00001 0.00000 0.00015 0.00015 -1.35485 D14 0.84470 0.00000 0.00000 0.00016 0.00016 0.84487 D15 2.89040 0.00001 0.00000 0.00034 0.00034 2.89074 D16 2.90123 0.00001 0.00000 0.00016 0.00016 2.90139 D17 -1.18225 -0.00000 0.00000 0.00018 0.00018 -1.18208 D18 0.86344 0.00001 0.00000 0.00035 0.00035 0.86379 D19 0.85051 0.00000 0.00000 0.00034 0.00034 0.85085 D20 -1.32559 -0.00000 0.00000 0.00030 0.00030 -1.32528 D21 2.99124 -0.00001 0.00000 0.00030 0.00030 2.99155 D22 -1.23738 0.00001 0.00000 0.00042 0.00042 -1.23697 D23 2.86971 0.00000 0.00000 0.00038 0.00038 2.87009 D24 0.90335 0.00000 0.00000 0.00038 0.00038 0.90373 D25 2.98586 0.00000 0.00000 0.00022 0.00022 2.98608 D26 0.80977 -0.00000 0.00000 0.00018 0.00018 0.80995 D27 -1.15659 -0.00001 0.00000 0.00018 0.00018 -1.15640 D28 -0.33217 -0.00001 0.00000 -0.00079 -0.00079 -0.33296 D29 2.79826 -0.00000 0.00000 -0.00024 -0.00024 2.79802 D30 1.78735 -0.00001 0.00000 -0.00086 -0.00086 1.78649 D31 -1.36541 0.00000 0.00000 -0.00030 -0.00030 -1.36571 D32 -2.45562 -0.00001 0.00000 -0.00095 -0.00095 -2.45657 D33 0.67481 -0.00001 0.00000 -0.00039 -0.00039 0.67441 D34 -0.00562 0.00000 0.00000 0.00072 0.00072 -0.00490 D35 3.10192 0.00000 0.00000 0.00044 0.00044 3.10236 D36 -3.13613 -0.00000 0.00000 0.00016 0.00016 -3.13596 D37 -0.02859 -0.00000 0.00000 -0.00012 -0.00012 -0.02870 D38 -0.19646 -0.00000 0.00000 -0.00030 -0.00030 -0.19676 D39 -2.40031 0.00001 0.00000 -0.00027 -0.00027 -2.40059 D40 1.86922 0.00001 0.00000 -0.00023 -0.00023 1.86899 D41 2.97537 -0.00000 0.00000 -0.00005 -0.00005 2.97532 D42 0.77152 0.00000 0.00000 -0.00003 -0.00003 0.77149 D43 -1.24213 0.00000 0.00000 0.00002 0.00002 -1.24211 D44 -1.03884 0.00000 0.00000 -0.00031 -0.00031 -1.03915 D45 1.05535 -0.00000 0.00000 -0.00039 -0.00039 1.05496 D46 -3.10725 0.00000 0.00000 -0.00031 -0.00031 -3.10756 D47 1.19391 0.00001 0.00000 -0.00025 -0.00025 1.19366 D48 -2.99508 0.00000 0.00000 -0.00034 -0.00034 -2.99542 D49 -0.87450 0.00001 0.00000 -0.00026 -0.00026 -0.87475 D50 -3.09514 -0.00001 0.00000 -0.00053 -0.00053 -3.09568 D51 -1.00096 -0.00001 0.00000 -0.00062 -0.00062 -1.00157 D52 1.11963 -0.00001 0.00000 -0.00054 -0.00054 1.11909 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001179 0.001800 YES RMS Displacement 0.000244 0.001200 YES Predicted change in Energy=-5.370338D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5269 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5352 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0994 -DE/DX = 0.0 ! ! R4 R(1,19) 1.1001 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5315 -DE/DX = 0.0 ! ! R6 R(2,16) 1.0976 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0993 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5069 -DE/DX = 0.0 ! ! R9 R(3,14) 1.1107 -DE/DX = 0.0 ! ! R10 R(3,15) 1.1015 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3814 -DE/DX = -0.0001 ! ! R12 R(4,13) 1.0881 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5593 -DE/DX = 0.0 ! ! R14 R(5,12) 1.2761 -DE/DX = 0.0 ! ! R15 R(6,7) 1.5314 -DE/DX = 0.0 ! ! R16 R(6,11) 1.1012 -DE/DX = 0.0 ! ! R17 R(7,8) 1.0964 -DE/DX = 0.0 ! ! R18 R(7,9) 1.098 -DE/DX = 0.0 ! ! R19 R(7,10) 1.0902 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.959 -DE/DX = 0.0 ! ! A2 A(2,1,18) 108.4599 -DE/DX = 0.0 ! ! A3 A(2,1,19) 110.9319 -DE/DX = 0.0 ! ! A4 A(6,1,18) 109.0145 -DE/DX = 0.0 ! ! A5 A(6,1,19) 110.0462 -DE/DX = 0.0 ! ! A6 A(18,1,19) 106.2338 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.624 -DE/DX = 0.0 ! ! A8 A(1,2,16) 109.1735 -DE/DX = 0.0 ! ! A9 A(1,2,17) 110.5932 -DE/DX = 0.0 ! ! A10 A(3,2,16) 109.3051 -DE/DX = 0.0 ! ! A11 A(3,2,17) 110.8151 -DE/DX = 0.0 ! ! A12 A(16,2,17) 107.2791 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.9083 -DE/DX = 0.0 ! ! A14 A(2,3,14) 107.3813 -DE/DX = 0.0 ! ! A15 A(2,3,15) 108.9161 -DE/DX = 0.0 ! ! A16 A(4,3,14) 113.1006 -DE/DX = 0.0 ! ! A17 A(4,3,15) 110.6476 -DE/DX = 0.0 ! ! A18 A(14,3,15) 104.5382 -DE/DX = 0.0 ! ! A19 A(3,4,5) 125.6788 -DE/DX = 0.0 ! ! A20 A(3,4,13) 117.5651 -DE/DX = 0.0 ! ! A21 A(5,4,13) 116.7532 -DE/DX = 0.0 ! ! A22 A(4,5,6) 118.2017 -DE/DX = 0.0 ! ! A23 A(4,5,12) 126.5466 -DE/DX = 0.0 ! ! A24 A(6,5,12) 115.2257 -DE/DX = 0.0 ! ! A25 A(1,6,5) 114.1405 -DE/DX = 0.0 ! ! A26 A(1,6,7) 111.1385 -DE/DX = 0.0 ! ! A27 A(1,6,11) 108.0719 -DE/DX = 0.0 ! ! A28 A(5,6,7) 110.6834 -DE/DX = 0.0 ! ! A29 A(5,6,11) 105.2897 -DE/DX = 0.0 ! ! A30 A(7,6,11) 107.0718 -DE/DX = 0.0 ! ! A31 A(6,7,8) 110.5209 -DE/DX = 0.0 ! ! A32 A(6,7,9) 111.5368 -DE/DX = 0.0 ! ! A33 A(6,7,10) 109.5037 -DE/DX = 0.0 ! ! A34 A(8,7,9) 107.8627 -DE/DX = 0.0 ! ! A35 A(8,7,10) 107.7192 -DE/DX = 0.0 ! ! A36 A(9,7,10) 109.6077 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -61.7825 -DE/DX = 0.0 ! ! D2 D(6,1,2,16) 57.9255 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) 175.7386 -DE/DX = 0.0 ! ! D4 D(18,1,2,3) 58.5452 -DE/DX = 0.0 ! ! D5 D(18,1,2,16) 178.2531 -DE/DX = 0.0 ! ! D6 D(18,1,2,17) -63.9338 -DE/DX = 0.0 ! ! D7 D(19,1,2,3) 174.8554 -DE/DX = 0.0 ! ! D8 D(19,1,2,16) -65.4366 -DE/DX = 0.0 ! ! D9 D(19,1,2,17) 52.3765 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 42.3684 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 168.402 -DE/DX = 0.0 ! ! D12 D(2,1,6,11) -74.3886 -DE/DX = 0.0 ! ! D13 D(18,1,6,5) -77.6355 -DE/DX = 0.0 ! ! D14 D(18,1,6,7) 48.398 -DE/DX = 0.0 ! ! D15 D(18,1,6,11) 165.6075 -DE/DX = 0.0 ! ! D16 D(19,1,6,5) 166.2284 -DE/DX = 0.0 ! ! D17 D(19,1,6,7) -67.738 -DE/DX = 0.0 ! ! D18 D(19,1,6,11) 49.4714 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 48.7304 -DE/DX = 0.0 ! ! D20 D(1,2,3,14) -75.9506 -DE/DX = 0.0 ! ! D21 D(1,2,3,15) 171.3857 -DE/DX = 0.0 ! ! D22 D(16,2,3,4) -70.8969 -DE/DX = 0.0 ! ! D23 D(16,2,3,14) 164.422 -DE/DX = 0.0 ! ! D24 D(16,2,3,15) 51.7583 -DE/DX = 0.0 ! ! D25 D(17,2,3,4) 171.0773 -DE/DX = 0.0 ! ! D26 D(17,2,3,14) 46.3962 -DE/DX = 0.0 ! ! D27 D(17,2,3,15) -66.2675 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -19.0318 -DE/DX = 0.0 ! ! D29 D(2,3,4,13) 160.3284 -DE/DX = 0.0 ! ! D30 D(14,3,4,5) 102.4074 -DE/DX = 0.0 ! ! D31 D(14,3,4,13) -78.2324 -DE/DX = 0.0 ! ! D32 D(15,3,4,5) -140.6965 -DE/DX = 0.0 ! ! D33 D(15,3,4,13) 38.6637 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) -0.322 -DE/DX = 0.0 ! ! D35 D(3,4,5,12) 177.7268 -DE/DX = 0.0 ! ! D36 D(13,4,5,6) -179.6869 -DE/DX = 0.0 ! ! D37 D(13,4,5,12) -1.6381 -DE/DX = 0.0 ! ! D38 D(4,5,6,1) -11.2564 -DE/DX = 0.0 ! ! D39 D(4,5,6,7) -137.5279 -DE/DX = 0.0 ! ! D40 D(4,5,6,11) 107.0985 -DE/DX = 0.0 ! ! D41 D(12,5,6,1) 170.4763 -DE/DX = 0.0 ! ! D42 D(12,5,6,7) 44.2048 -DE/DX = 0.0 ! ! D43 D(12,5,6,11) -71.1688 -DE/DX = 0.0 ! ! D44 D(1,6,7,8) -59.5211 -DE/DX = 0.0 ! ! D45 D(1,6,7,9) 60.4671 -DE/DX = 0.0 ! ! D46 D(1,6,7,10) -178.0322 -DE/DX = 0.0 ! ! D47 D(5,6,7,8) 68.4062 -DE/DX = 0.0 ! ! D48 D(5,6,7,9) -171.6057 -DE/DX = 0.0 ! ! D49 D(5,6,7,10) -50.1049 -DE/DX = 0.0 ! ! D50 D(11,6,7,8) -177.3387 -DE/DX = 0.0 ! ! D51 D(11,6,7,9) -57.3505 -DE/DX = 0.0 ! ! D52 D(11,6,7,10) 64.1502 -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 0.243611D+01 0.619197D+01 0.206542D+02 x -0.203326D+01 -0.516803D+01 -0.172387D+02 y -0.132674D+01 -0.337224D+01 -0.112486D+02 z 0.200563D+00 0.509779D+00 0.170044D+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 0.106386D+03 0.157648D+02 0.175407D+02 aniso 0.367020D+02 0.543867D+01 0.605134D+01 xx 0.102914D+03 0.152503D+02 0.169682D+02 yx 0.103455D+02 0.153305D+01 0.170575D+01 yy 0.100395D+03 0.148769D+02 0.165528D+02 zx 0.411156D+01 0.609271D+00 0.677905D+00 zy -0.160102D+02 -0.237246D+01 -0.263972D+01 zz 0.115849D+03 0.171671D+02 0.191009D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.01839625 0.15178859 0.06079433 6 2.44453689 1.64836434 0.20015524 6 4.25993027 0.72627625 -1.85667239 6 2.99218343 0.57294122 -4.40198377 6 0.41650706 0.48226895 -4.81706124 6 -1.37353881 0.52670108 -2.47683593 6 -3.52751931 -1.37862332 -2.80119630 1 -2.79992974 -3.31714264 -2.72607803 1 -4.95475009 -1.17619598 -1.30867214 1 -4.41070223 -1.11132750 -4.64313523 1 -2.23021704 2.42313046 -2.47717226 8 -0.69200915 0.42908008 -6.95805434 1 4.19938126 0.54949965 -6.06643936 1 5.04997787 -1.11041254 -1.21821626 1 5.90146892 2.00393778 -1.93009339 1 2.03685811 3.66032427 -0.09673765 1 3.30583137 1.46440308 2.08153098 1 0.42229707 -1.86415729 0.30145380 1 -1.28626969 0.66058415 1.62768016 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.243611D+01 0.619197D+01 0.206542D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.243611D+01 0.619197D+01 0.206542D+02 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 0.106386D+03 0.157648D+02 0.175407D+02 aniso 0.367020D+02 0.543867D+01 0.605134D+01 xx 0.122054D+03 0.180865D+02 0.201239D+02 yx 0.446715D+01 0.661963D+00 0.736534D+00 yy 0.845738D+02 0.125325D+02 0.139443D+02 zx 0.701858D+01 0.104005D+01 0.115721D+01 zy -0.545344D+00 -0.808116D-01 -0.899150D-01 zz 0.112530D+03 0.166753D+02 0.185537D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C7H11O1(1-)\ESSELMAN\14 -Jan-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 311+G(2d,p) Freq\\C7H11O(-1) (S)-methylcyclohexane enolate intermediat e 2\\-1,1\C,-0.0640542437,0.044878668,0.0382686875\C,0.0062614728,0.03 22690545,1.5634539758\C,1.4619833023,-0.1326450799,2.0099058122\C,2.38 11714432,0.8237511467,1.2948983062\C,2.0989175226,1.4809692527,0.11308 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GOORD'S AXIOM: A MEETING IS AN EVENT AT WHICH THE MINUTES ARE KEPT AND THE HOURS ARE LOST. Job cpu time: 0 days 0 hours 43 minutes 7.2 seconds. Elapsed time: 0 days 0 hours 43 minutes 15.0 seconds. File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 14 08:40:15 2025.