Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8242816/Gau-27935.inp" -scrdir="/scratch/8242816/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 27946. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 29-Nov-2017 ****************************************** %mem=36gb %nprocshared=12 Will use up to 12 processors via shared memory. %chk=23-mhp-avtz-16ooh-p32.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-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; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 -0.73177 -0.11716 2.30492 6 -0.96985 -0.96815 1.66086 1 -0.29562 -1.79162 1.91646 1 -1.99593 -1.29183 1.86374 6 -0.81367 -0.60273 0.18748 6 0.5703 0.01102 -0.15576 1 0.52602 0.40074 -1.17934 6 1.74791 -0.96481 -0.01383 1 1.4976 -1.89987 -0.52842 1 1.88092 -1.21183 1.04733 6 3.05385 -0.39638 -0.58215 1 3.32178 0.54098 -0.08582 1 2.96351 -0.19742 -1.65718 1 3.87609 -1.10713 -0.44059 6 -1.21142 -1.74286 -0.74701 1 -0.64232 -2.64459 -0.50218 1 -1.03609 -1.48859 -1.79558 1 -2.27514 -1.97077 -0.62135 8 -1.81234 0.51185 0.02696 8 -2.06822 0.81949 -1.23372 8 0.8693 1.11188 0.7199 8 0.40685 2.35288 0.12871 1 -0.51654 2.39373 0.44551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0935 estimate D2E/DX2 ! ! R2 R(2,3) 1.0945 estimate D2E/DX2 ! ! R3 R(2,4) 1.0949 estimate D2E/DX2 ! ! R4 R(2,5) 1.526 estimate D2E/DX2 ! ! R5 R(5,6) 1.5524 estimate D2E/DX2 ! ! R6 R(5,15) 1.5269 estimate D2E/DX2 ! ! R7 R(5,19) 1.5051 estimate D2E/DX2 ! ! R8 R(6,7) 1.0962 estimate D2E/DX2 ! ! R9 R(6,8) 1.536 estimate D2E/DX2 ! ! R10 R(6,21) 1.4381 estimate D2E/DX2 ! ! R11 R(8,9) 1.0963 estimate D2E/DX2 ! ! R12 R(8,10) 1.0976 estimate D2E/DX2 ! ! R13 R(8,11) 1.5335 estimate D2E/DX2 ! ! R14 R(11,12) 1.094 estimate D2E/DX2 ! ! R15 R(11,13) 1.097 estimate D2E/DX2 ! ! R16 R(11,14) 1.096 estimate D2E/DX2 ! ! R17 R(15,16) 1.094 estimate D2E/DX2 ! ! R18 R(15,17) 1.0931 estimate D2E/DX2 ! ! R19 R(15,18) 1.0951 estimate D2E/DX2 ! ! R20 R(19,20) 1.3227 estimate D2E/DX2 ! ! R21 R(21,22) 1.4503 estimate D2E/DX2 ! ! R22 R(22,23) 0.9771 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.2908 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.9644 estimate D2E/DX2 ! ! A3 A(1,2,5) 111.1028 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.1555 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.0337 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.2193 estimate D2E/DX2 ! ! A7 A(2,5,6) 113.5401 estimate D2E/DX2 ! ! A8 A(2,5,15) 112.6711 estimate D2E/DX2 ! ! A9 A(2,5,19) 102.2623 estimate D2E/DX2 ! ! A10 A(6,5,15) 113.0873 estimate D2E/DX2 ! ! A11 A(6,5,19) 105.9729 estimate D2E/DX2 ! ! A12 A(15,5,19) 108.3509 estimate D2E/DX2 ! ! A13 A(5,6,7) 108.1201 estimate D2E/DX2 ! ! A14 A(5,6,8) 114.325 estimate D2E/DX2 ! ! A15 A(5,6,21) 110.6939 estimate D2E/DX2 ! ! A16 A(7,6,8) 110.0688 estimate D2E/DX2 ! ! A17 A(7,6,21) 107.7476 estimate D2E/DX2 ! ! A18 A(8,6,21) 105.7043 estimate D2E/DX2 ! ! A19 A(6,8,9) 108.8721 estimate D2E/DX2 ! ! A20 A(6,8,10) 108.9789 estimate D2E/DX2 ! ! A21 A(6,8,11) 112.5306 estimate D2E/DX2 ! ! A22 A(9,8,10) 106.8303 estimate D2E/DX2 ! ! A23 A(9,8,11) 109.6736 estimate D2E/DX2 ! ! A24 A(10,8,11) 109.7867 estimate D2E/DX2 ! ! A25 A(8,11,12) 110.9801 estimate D2E/DX2 ! ! A26 A(8,11,13) 111.117 estimate D2E/DX2 ! ! A27 A(8,11,14) 110.5259 estimate D2E/DX2 ! ! A28 A(12,11,13) 108.0216 estimate D2E/DX2 ! ! A29 A(12,11,14) 108.259 estimate D2E/DX2 ! ! A30 A(13,11,14) 107.816 estimate D2E/DX2 ! ! A31 A(5,15,16) 110.059 estimate D2E/DX2 ! ! A32 A(5,15,17) 111.8151 estimate D2E/DX2 ! ! A33 A(5,15,18) 109.768 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.8414 estimate D2E/DX2 ! ! A35 A(16,15,18) 107.9423 estimate D2E/DX2 ! ! A36 A(17,15,18) 108.3172 estimate D2E/DX2 ! ! A37 A(5,19,20) 113.7193 estimate D2E/DX2 ! ! A38 A(6,21,22) 109.9085 estimate D2E/DX2 ! ! A39 A(21,22,23) 101.827 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 52.9469 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -176.8483 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -60.7474 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -66.973 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 63.2318 estimate D2E/DX2 ! ! D6 D(3,2,5,19) 179.3328 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 173.8345 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -55.9607 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 60.1403 estimate D2E/DX2 ! ! D10 D(2,5,6,7) -170.1064 estimate D2E/DX2 ! ! D11 D(2,5,6,8) 66.9267 estimate D2E/DX2 ! ! D12 D(2,5,6,21) -52.3013 estimate D2E/DX2 ! ! D13 D(15,5,6,7) 59.8974 estimate D2E/DX2 ! ! D14 D(15,5,6,8) -63.0695 estimate D2E/DX2 ! ! D15 D(15,5,6,21) 177.7025 estimate D2E/DX2 ! ! D16 D(19,5,6,7) -58.6578 estimate D2E/DX2 ! ! D17 D(19,5,6,8) 178.3753 estimate D2E/DX2 ! ! D18 D(19,5,6,21) 59.1473 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -55.3839 estimate D2E/DX2 ! ! D20 D(2,5,15,17) -176.4803 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 63.2829 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 75.0508 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -46.0456 estimate D2E/DX2 ! ! D24 D(6,5,15,18) -166.2823 estimate D2E/DX2 ! ! D25 D(19,5,15,16) -167.7834 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 71.1202 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -49.1166 estimate D2E/DX2 ! ! D28 D(2,5,19,20) -166.7197 estimate D2E/DX2 ! ! D29 D(6,5,19,20) 74.1144 estimate D2E/DX2 ! ! D30 D(15,5,19,20) -47.5323 estimate D2E/DX2 ! ! D31 D(5,6,8,9) 48.598 estimate D2E/DX2 ! ! D32 D(5,6,8,10) -67.5785 estimate D2E/DX2 ! ! D33 D(5,6,8,11) 170.4004 estimate D2E/DX2 ! ! D34 D(7,6,8,9) -73.3074 estimate D2E/DX2 ! ! D35 D(7,6,8,10) 170.5161 estimate D2E/DX2 ! ! D36 D(7,6,8,11) 48.495 estimate D2E/DX2 ! ! D37 D(21,6,8,9) 170.5994 estimate D2E/DX2 ! ! D38 D(21,6,8,10) 54.4229 estimate D2E/DX2 ! ! D39 D(21,6,8,11) -67.5982 estimate D2E/DX2 ! ! D40 D(5,6,21,22) -91.5518 estimate D2E/DX2 ! ! D41 D(7,6,21,22) 26.4808 estimate D2E/DX2 ! ! D42 D(8,6,21,22) 144.1428 estimate D2E/DX2 ! ! D43 D(6,8,11,12) 58.4031 estimate D2E/DX2 ! ! D44 D(6,8,11,13) -61.8151 estimate D2E/DX2 ! ! D45 D(6,8,11,14) 178.5272 estimate D2E/DX2 ! ! D46 D(9,8,11,12) 179.7494 estimate D2E/DX2 ! ! D47 D(9,8,11,13) 59.5313 estimate D2E/DX2 ! ! D48 D(9,8,11,14) -60.1264 estimate D2E/DX2 ! ! D49 D(10,8,11,12) -63.1595 estimate D2E/DX2 ! ! D50 D(10,8,11,13) 176.6224 estimate D2E/DX2 ! ! D51 D(10,8,11,14) 56.9647 estimate D2E/DX2 ! ! D52 D(6,21,22,23) 87.7052 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 123 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.731768 -0.117157 2.304922 2 6 0 -0.969854 -0.968147 1.660861 3 1 0 -0.295621 -1.791620 1.916459 4 1 0 -1.995928 -1.291826 1.863744 5 6 0 -0.813670 -0.602727 0.187479 6 6 0 0.570304 0.011017 -0.155759 7 1 0 0.526017 0.400742 -1.179336 8 6 0 1.747914 -0.964814 -0.013825 9 1 0 1.497596 -1.899868 -0.528422 10 1 0 1.880921 -1.211825 1.047334 11 6 0 3.053851 -0.396377 -0.582146 12 1 0 3.321779 0.540979 -0.085815 13 1 0 2.963505 -0.197416 -1.657184 14 1 0 3.876094 -1.107134 -0.440588 15 6 0 -1.211419 -1.742858 -0.747005 16 1 0 -0.642319 -2.644592 -0.502182 17 1 0 -1.036094 -1.488589 -1.795580 18 1 0 -2.275142 -1.970773 -0.621345 19 8 0 -1.812339 0.511849 0.026955 20 8 0 -2.068219 0.819486 -1.233716 21 8 0 0.869302 1.111882 0.719903 22 8 0 0.406848 2.352880 0.128714 23 1 0 -0.516535 2.393734 0.445507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.093473 0.000000 3 H 1.773402 1.094545 0.000000 4 H 1.781175 1.094878 1.773025 0.000000 5 C 2.173948 1.526034 2.161299 2.163898 0.000000 6 C 2.786893 2.575064 2.879829 3.515870 1.552378 7 H 3.740360 3.489729 3.881428 4.299457 2.160994 8 C 3.499133 3.192311 2.930126 4.201018 2.594869 9 H 4.021935 3.427736 3.033939 4.277486 2.745367 10 H 3.099350 2.926211 2.414306 3.962686 2.893298 11 C 4.769071 4.642004 4.405530 5.681943 3.948749 12 H 4.751843 4.873033 4.747178 5.952979 4.299383 13 H 5.418465 5.203341 5.092574 6.179858 4.223045 14 H 5.454381 5.283807 4.840186 6.310681 4.758443 15 C 3.491021 2.540935 2.816932 2.763131 1.526880 16 H 3.778328 2.756175 2.587969 3.042998 2.161991 17 H 4.334462 3.496031 3.797283 3.788225 2.183288 18 H 3.792220 2.813805 3.223515 2.591254 2.159085 19 O 2.598541 2.360046 3.343146 2.580841 1.505120 20 O 3.896840 3.574998 4.459101 3.749283 2.369890 21 O 2.566368 2.931624 3.349495 3.910975 2.460844 22 O 3.483305 3.907941 4.567973 4.697610 3.198239 23 H 3.131824 3.603447 4.441812 4.217031 3.022192 6 7 8 9 10 6 C 0.000000 7 H 1.096155 0.000000 8 C 1.535955 2.171679 0.000000 9 H 2.156439 2.580787 1.096264 0.000000 10 H 2.158817 3.064995 1.097617 1.761632 0.000000 11 C 2.552603 2.716980 1.533486 2.164556 2.167008 12 H 2.802921 3.005285 2.179368 3.079168 2.536222 13 H 2.832866 2.554893 2.183390 2.514227 3.084709 14 H 3.501376 3.747326 2.175208 2.508664 2.491102 15 C 2.569083 2.792958 3.146515 2.722351 3.614445 16 H 2.939851 3.331307 2.961986 2.265952 3.289462 17 H 2.741960 2.527750 3.346594 2.862591 4.082614 18 H 3.498689 3.712402 4.191183 3.774548 4.542395 19 O 2.441558 2.633513 3.854555 4.132855 4.201475 20 O 2.962671 2.628377 4.385742 4.539533 4.992506 21 O 1.438085 2.056860 2.371283 3.320197 2.555425 22 O 2.364734 2.352879 3.581322 4.439305 3.965334 23 H 2.687021 2.774716 4.076587 4.841516 4.371504 11 12 13 14 15 11 C 0.000000 12 H 1.093968 0.000000 13 H 1.097021 1.772791 0.000000 14 H 1.096037 1.774656 1.772149 0.000000 15 C 4.475792 5.118883 4.543876 5.136227 0.000000 16 H 4.326955 5.102479 4.508289 4.773220 1.094046 17 H 4.403748 5.102303 4.205125 5.109902 1.093115 18 H 5.556836 6.158020 5.626827 6.214197 1.095099 19 O 4.987553 5.135439 5.113518 5.932788 2.458419 20 O 5.304570 5.517909 5.150889 6.298871 2.745287 21 O 2.956760 2.643815 3.427899 3.913000 3.825018 22 O 3.882056 3.438871 4.028640 4.932694 4.490071 23 H 4.646337 4.295074 4.821415 5.686513 4.360773 16 17 18 19 20 16 H 0.000000 17 H 1.778842 0.000000 18 H 1.770408 1.773857 0.000000 19 O 3.407646 2.815305 2.607277 0.000000 20 O 3.816827 2.590016 2.864151 1.322651 0.000000 21 O 4.229608 4.089088 4.603177 2.833975 3.539937 22 O 5.145241 4.532314 5.142921 2.885228 3.214571 23 H 5.128222 4.512742 4.824914 2.322883 2.775927 21 22 23 21 O 0.000000 22 O 1.450326 0.000000 23 H 1.907612 0.977069 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 1 0 -0.731768 -0.117157 2.304922 2 6 0 -0.969854 -0.968147 1.660861 3 1 0 -0.295621 -1.791620 1.916459 4 1 0 -1.995928 -1.291826 1.863744 5 6 0 -0.813670 -0.602727 0.187479 6 6 0 0.570304 0.011017 -0.155759 7 1 0 0.526017 0.400742 -1.179336 8 6 0 1.747914 -0.964814 -0.013825 9 1 0 1.497596 -1.899868 -0.528422 10 1 0 1.880921 -1.211825 1.047334 11 6 0 3.053851 -0.396377 -0.582146 12 1 0 3.321779 0.540978 -0.085815 13 1 0 2.963505 -0.197416 -1.657184 14 1 0 3.876094 -1.107135 -0.440588 15 6 0 -1.211419 -1.742858 -0.747005 16 1 0 -0.642319 -2.644592 -0.502182 17 1 0 -1.036094 -1.488589 -1.795580 18 1 0 -2.275142 -1.970773 -0.621345 19 8 0 -1.812339 0.511849 0.026955 20 8 0 -2.068219 0.819486 -1.233716 21 8 0 0.869302 1.111882 0.719903 22 8 0 0.406848 2.352880 0.128714 23 1 0 -0.516535 2.393734 0.445507 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5891561 1.0584411 0.8475781 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 612.2796122377 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 612.2634594770 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.68D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 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(UwB97XD) = -537.180924104 A.U. after 20 cycles NFock= 20 Conv=0.68D-08 -V/T= 2.0065 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.37571 -19.33145 -19.31697 -19.30941 -10.37612 Alpha occ. eigenvalues -- -10.35648 -10.30322 -10.29822 -10.29642 -10.28142 Alpha occ. eigenvalues -- -1.29630 -1.22284 -1.02752 -0.99009 -0.89723 Alpha occ. eigenvalues -- -0.86847 -0.81112 -0.78545 -0.71679 -0.66795 Alpha occ. eigenvalues -- -0.63523 -0.61898 -0.60221 -0.58004 -0.56047 Alpha occ. eigenvalues -- -0.54758 -0.54203 -0.51755 -0.50465 -0.49818 Alpha occ. eigenvalues -- -0.48745 -0.48255 -0.47250 -0.45300 -0.44409 Alpha occ. eigenvalues -- -0.43722 -0.42847 -0.38840 -0.38404 -0.37361 Alpha occ. eigenvalues -- -0.35664 Alpha virt. eigenvalues -- 0.02625 0.03383 0.03666 0.04175 0.05192 Alpha virt. eigenvalues -- 0.05336 0.05542 0.05823 0.06337 0.07495 Alpha virt. eigenvalues -- 0.07692 0.08260 0.08627 0.09342 0.09878 Alpha virt. eigenvalues -- 0.10987 0.11090 0.11337 0.11672 0.11743 Alpha virt. eigenvalues -- 0.12318 0.12658 0.13142 0.13781 0.14034 Alpha virt. eigenvalues -- 0.14219 0.14651 0.15153 0.15745 0.16016 Alpha virt. eigenvalues -- 0.16373 0.16678 0.17329 0.17553 0.18260 Alpha virt. eigenvalues -- 0.18986 0.19932 0.20167 0.20311 0.20479 Alpha virt. eigenvalues -- 0.20859 0.21316 0.21929 0.22460 0.22762 Alpha virt. eigenvalues -- 0.23312 0.23954 0.24497 0.25058 0.25592 Alpha virt. eigenvalues -- 0.25745 0.26172 0.26606 0.27013 0.27261 Alpha virt. eigenvalues -- 0.27283 0.28109 0.28208 0.29367 0.29994 Alpha virt. eigenvalues -- 0.30430 0.30579 0.30883 0.31330 0.31684 Alpha virt. eigenvalues -- 0.32199 0.32495 0.32976 0.34300 0.34539 Alpha virt. eigenvalues -- 0.34781 0.35282 0.35371 0.35802 0.36502 Alpha virt. eigenvalues -- 0.37073 0.37473 0.37862 0.38479 0.38719 Alpha virt. eigenvalues -- 0.39227 0.39283 0.39970 0.40751 0.40999 Alpha virt. eigenvalues -- 0.41148 0.41477 0.42189 0.42760 0.42915 Alpha virt. eigenvalues -- 0.43074 0.43262 0.43603 0.44190 0.44400 Alpha virt. eigenvalues -- 0.44561 0.45624 0.46191 0.46454 0.46684 Alpha virt. eigenvalues -- 0.47295 0.47574 0.48120 0.48598 0.49334 Alpha virt. eigenvalues -- 0.49629 0.50135 0.50672 0.50774 0.51403 Alpha virt. eigenvalues -- 0.51753 0.52360 0.52687 0.53324 0.53698 Alpha virt. eigenvalues -- 0.53956 0.54810 0.55132 0.55977 0.56339 Alpha virt. eigenvalues -- 0.57457 0.57529 0.58202 0.58734 0.59229 Alpha virt. eigenvalues -- 0.59634 0.60015 0.60290 0.60738 0.61903 Alpha virt. eigenvalues -- 0.62279 0.62616 0.63285 0.63487 0.64129 Alpha virt. eigenvalues -- 0.64653 0.64817 0.66043 0.66837 0.68191 Alpha virt. eigenvalues -- 0.68780 0.69004 0.69726 0.70131 0.71342 Alpha virt. eigenvalues -- 0.72071 0.72132 0.73412 0.73796 0.75238 Alpha virt. eigenvalues -- 0.75381 0.76092 0.76638 0.76873 0.77912 Alpha virt. eigenvalues -- 0.77962 0.78566 0.79016 0.80202 0.80589 Alpha virt. eigenvalues -- 0.80849 0.81580 0.82198 0.82415 0.83010 Alpha virt. eigenvalues -- 0.83468 0.84012 0.84205 0.84505 0.85641 Alpha virt. eigenvalues -- 0.86039 0.86908 0.87749 0.88086 0.88662 Alpha virt. eigenvalues -- 0.89173 0.89916 0.90031 0.90774 0.91445 Alpha virt. eigenvalues -- 0.91731 0.91942 0.92735 0.93383 0.93979 Alpha virt. eigenvalues -- 0.94285 0.95039 0.95332 0.96069 0.96580 Alpha virt. eigenvalues -- 0.97060 0.97867 0.97990 0.99137 0.99759 Alpha virt. eigenvalues -- 1.00492 1.00724 1.01279 1.01672 1.02069 Alpha virt. eigenvalues -- 1.02904 1.03775 1.04674 1.04870 1.05299 Alpha virt. eigenvalues -- 1.06397 1.06998 1.07688 1.08096 1.08154 Alpha virt. eigenvalues -- 1.09126 1.09223 1.10430 1.10663 1.11270 Alpha virt. eigenvalues -- 1.11327 1.12131 1.13323 1.14237 1.14539 Alpha virt. eigenvalues -- 1.15310 1.15774 1.16446 1.16530 1.17810 Alpha virt. eigenvalues -- 1.18410 1.19248 1.20242 1.20923 1.21090 Alpha virt. eigenvalues -- 1.22065 1.22718 1.22917 1.24060 1.24448 Alpha virt. eigenvalues -- 1.24704 1.25109 1.25699 1.26141 1.28035 Alpha virt. eigenvalues -- 1.28560 1.28737 1.29839 1.30354 1.30431 Alpha virt. eigenvalues -- 1.31655 1.32222 1.33202 1.34191 1.35646 Alpha virt. eigenvalues -- 1.36214 1.36736 1.37497 1.38115 1.38780 Alpha virt. eigenvalues -- 1.39182 1.39537 1.40283 1.41512 1.41770 Alpha virt. eigenvalues -- 1.42553 1.43331 1.44085 1.44300 1.45657 Alpha virt. eigenvalues -- 1.46231 1.46540 1.46967 1.48422 1.49495 Alpha virt. eigenvalues -- 1.49962 1.50181 1.50676 1.51594 1.52289 Alpha virt. eigenvalues -- 1.53675 1.54032 1.55122 1.55372 1.56024 Alpha virt. eigenvalues -- 1.56916 1.57182 1.57382 1.58183 1.58619 Alpha virt. eigenvalues -- 1.60099 1.60431 1.60721 1.61239 1.61600 Alpha virt. eigenvalues -- 1.62157 1.62625 1.62830 1.63561 1.64437 Alpha virt. eigenvalues -- 1.65161 1.66190 1.67092 1.67322 1.67644 Alpha virt. eigenvalues -- 1.68026 1.69013 1.69518 1.70018 1.70921 Alpha virt. eigenvalues -- 1.71536 1.71955 1.73190 1.73461 1.75341 Alpha virt. eigenvalues -- 1.75615 1.76300 1.77304 1.78049 1.78939 Alpha virt. eigenvalues -- 1.79344 1.80181 1.80865 1.81431 1.82335 Alpha virt. eigenvalues -- 1.82676 1.84176 1.84392 1.85309 1.85697 Alpha virt. eigenvalues -- 1.86269 1.87033 1.87868 1.88252 1.89947 Alpha virt. eigenvalues -- 1.90551 1.91189 1.92244 1.92706 1.94197 Alpha virt. eigenvalues -- 1.94423 1.95440 1.95821 1.96902 1.97809 Alpha virt. eigenvalues -- 1.98354 1.98647 1.99675 2.01336 2.02422 Alpha virt. eigenvalues -- 2.03234 2.04320 2.04787 2.07397 2.07723 Alpha virt. eigenvalues -- 2.08012 2.09589 2.09958 2.10942 2.11165 Alpha virt. eigenvalues -- 2.12211 2.13152 2.14170 2.14732 2.15770 Alpha virt. eigenvalues -- 2.16004 2.16895 2.16979 2.18291 2.19359 Alpha virt. eigenvalues -- 2.19874 2.21041 2.21784 2.22616 2.23588 Alpha virt. eigenvalues -- 2.24154 2.25932 2.27117 2.27938 2.28474 Alpha virt. eigenvalues -- 2.29869 2.30262 2.31520 2.31616 2.32436 Alpha virt. eigenvalues -- 2.34247 2.35588 2.36196 2.36830 2.37377 Alpha virt. eigenvalues -- 2.38379 2.39587 2.40762 2.42916 2.43075 Alpha virt. eigenvalues -- 2.44888 2.45504 2.47399 2.48169 2.50881 Alpha virt. eigenvalues -- 2.51821 2.52459 2.52972 2.55007 2.57443 Alpha virt. eigenvalues -- 2.58048 2.60962 2.61842 2.63166 2.63911 Alpha virt. eigenvalues -- 2.64802 2.66621 2.68643 2.68895 2.70651 Alpha virt. eigenvalues -- 2.74304 2.75043 2.76228 2.78599 2.79478 Alpha virt. eigenvalues -- 2.81337 2.82331 2.84821 2.86719 2.87400 Alpha virt. eigenvalues -- 2.88253 2.89748 2.93128 2.94004 2.95547 Alpha virt. eigenvalues -- 2.97784 2.98461 3.01130 3.03259 3.05375 Alpha virt. eigenvalues -- 3.06554 3.09711 3.11483 3.12832 3.15513 Alpha virt. eigenvalues -- 3.17183 3.18564 3.20105 3.22465 3.24748 Alpha virt. eigenvalues -- 3.25704 3.26756 3.27527 3.29121 3.30116 Alpha virt. eigenvalues -- 3.31151 3.32877 3.34037 3.34626 3.37776 Alpha virt. eigenvalues -- 3.38163 3.40543 3.42167 3.42651 3.42892 Alpha virt. eigenvalues -- 3.44918 3.45809 3.46676 3.46962 3.50066 Alpha virt. eigenvalues -- 3.50850 3.51569 3.51940 3.52491 3.54130 Alpha virt. eigenvalues -- 3.55046 3.55156 3.56603 3.57547 3.58662 Alpha virt. eigenvalues -- 3.59358 3.60822 3.62321 3.62739 3.63300 Alpha virt. eigenvalues -- 3.65662 3.66827 3.67753 3.67990 3.68711 Alpha virt. eigenvalues -- 3.69985 3.70585 3.71271 3.73075 3.74211 Alpha virt. eigenvalues -- 3.74557 3.75949 3.77388 3.78004 3.79478 Alpha virt. eigenvalues -- 3.79934 3.80418 3.81605 3.82732 3.85146 Alpha virt. eigenvalues -- 3.86527 3.87280 3.87787 3.89084 3.90205 Alpha virt. eigenvalues -- 3.91236 3.92478 3.93531 3.94935 3.96907 Alpha virt. eigenvalues -- 3.97988 3.98821 3.99200 4.00742 4.02515 Alpha virt. eigenvalues -- 4.02811 4.04666 4.05693 4.06160 4.06498 Alpha virt. eigenvalues -- 4.07243 4.09336 4.10527 4.11391 4.12619 Alpha virt. eigenvalues -- 4.13735 4.14687 4.16123 4.16575 4.18349 Alpha virt. eigenvalues -- 4.18593 4.19781 4.21834 4.22801 4.24219 Alpha virt. eigenvalues -- 4.25201 4.25673 4.26563 4.28669 4.29897 Alpha virt. eigenvalues -- 4.31201 4.31533 4.33245 4.35565 4.36096 Alpha virt. eigenvalues -- 4.37053 4.38529 4.40386 4.42139 4.43491 Alpha virt. eigenvalues -- 4.45881 4.46733 4.47556 4.48173 4.49432 Alpha virt. eigenvalues -- 4.50790 4.53463 4.55599 4.56988 4.57919 Alpha virt. eigenvalues -- 4.58529 4.59409 4.60444 4.61949 4.62881 Alpha virt. eigenvalues -- 4.64163 4.64558 4.65853 4.66758 4.66950 Alpha virt. eigenvalues -- 4.68495 4.70119 4.71425 4.72874 4.73547 Alpha virt. eigenvalues -- 4.75822 4.76862 4.79595 4.81731 4.83412 Alpha virt. eigenvalues -- 4.84310 4.86369 4.87651 4.87983 4.89311 Alpha virt. eigenvalues -- 4.90928 4.91469 4.93370 4.94778 4.96105 Alpha virt. eigenvalues -- 4.97090 4.98108 4.99507 5.02146 5.03594 Alpha virt. eigenvalues -- 5.05942 5.06451 5.07698 5.08324 5.09563 Alpha virt. eigenvalues -- 5.11023 5.13094 5.13154 5.14529 5.15878 Alpha virt. eigenvalues -- 5.18510 5.19468 5.20473 5.20729 5.23183 Alpha virt. eigenvalues -- 5.23807 5.24932 5.26866 5.28880 5.29441 Alpha virt. eigenvalues -- 5.31236 5.32777 5.34416 5.35559 5.36269 Alpha virt. eigenvalues -- 5.38596 5.39908 5.42456 5.43792 5.44522 Alpha virt. eigenvalues -- 5.46119 5.48547 5.51128 5.52069 5.54888 Alpha virt. eigenvalues -- 5.56644 5.57506 5.58420 5.63014 5.66164 Alpha virt. eigenvalues -- 5.69319 5.70867 5.76040 5.77566 5.81166 Alpha virt. eigenvalues -- 5.82807 5.84622 5.88199 5.89673 5.91318 Alpha virt. eigenvalues -- 5.92581 5.94132 5.96102 5.97246 6.00324 Alpha virt. eigenvalues -- 6.00865 6.03748 6.05576 6.06294 6.10280 Alpha virt. eigenvalues -- 6.13559 6.19002 6.26411 6.28129 6.29628 Alpha virt. eigenvalues -- 6.33803 6.35436 6.37948 6.44242 6.47601 Alpha virt. eigenvalues -- 6.51541 6.52628 6.54276 6.55077 6.58764 Alpha virt. eigenvalues -- 6.59297 6.61603 6.64330 6.65128 6.66050 Alpha virt. eigenvalues -- 6.68472 6.69387 6.70764 6.73294 6.73843 Alpha virt. eigenvalues -- 6.77821 6.79299 6.82511 6.84095 6.85622 Alpha virt. eigenvalues -- 6.91149 6.91975 6.92549 6.96671 7.01752 Alpha virt. eigenvalues -- 7.03346 7.05353 7.06634 7.11307 7.13744 Alpha virt. eigenvalues -- 7.14783 7.19381 7.20263 7.23698 7.28880 Alpha virt. eigenvalues -- 7.31723 7.36958 7.43731 7.45959 7.48523 Alpha virt. eigenvalues -- 7.64528 7.75241 7.81181 7.87283 7.97833 Alpha virt. eigenvalues -- 8.15988 8.33607 8.36655 13.65620 15.22900 Alpha virt. eigenvalues -- 15.78549 15.79444 17.30764 17.56726 17.89137 Alpha virt. eigenvalues -- 17.95329 18.19554 19.50293 Beta occ. eigenvalues -- -19.36715 -19.31698 -19.31430 -19.30938 -10.37644 Beta occ. eigenvalues -- -10.35623 -10.30322 -10.29811 -10.29640 -10.28140 Beta occ. eigenvalues -- -1.26784 -1.22240 -1.02536 -0.96661 -0.88875 Beta occ. eigenvalues -- -0.85929 -0.81006 -0.78437 -0.71345 -0.66232 Beta occ. eigenvalues -- -0.63406 -0.60807 -0.58544 -0.56976 -0.55138 Beta occ. eigenvalues -- -0.54418 -0.51698 -0.50815 -0.50284 -0.49084 Beta occ. eigenvalues -- -0.48267 -0.47609 -0.47220 -0.45043 -0.43963 Beta occ. eigenvalues -- -0.43548 -0.42764 -0.38235 -0.36874 -0.35238 Beta virt. eigenvalues -- -0.04164 0.02628 0.03381 0.03687 0.04174 Beta virt. eigenvalues -- 0.05205 0.05338 0.05548 0.05839 0.06353 Beta virt. eigenvalues -- 0.07517 0.07697 0.08296 0.08651 0.09346 Beta virt. eigenvalues -- 0.09906 0.11055 0.11128 0.11345 0.11664 Beta virt. eigenvalues -- 0.11809 0.12361 0.12821 0.13154 0.13871 Beta virt. eigenvalues -- 0.14120 0.14221 0.14683 0.15173 0.15757 Beta virt. eigenvalues -- 0.16090 0.16497 0.16846 0.17332 0.17577 Beta virt. eigenvalues -- 0.18325 0.19025 0.19961 0.20223 0.20374 Beta virt. eigenvalues -- 0.20835 0.21088 0.21607 0.22085 0.22506 Beta virt. eigenvalues -- 0.22809 0.23401 0.24120 0.24632 0.25082 Beta virt. eigenvalues -- 0.25631 0.25775 0.26393 0.26681 0.27079 Beta virt. eigenvalues -- 0.27288 0.27328 0.28174 0.28233 0.29548 Beta virt. eigenvalues -- 0.30108 0.30555 0.30666 0.30906 0.31372 Beta virt. eigenvalues -- 0.31737 0.32266 0.32483 0.33030 0.34315 Beta virt. eigenvalues -- 0.34550 0.34786 0.35288 0.35422 0.35822 Beta virt. eigenvalues -- 0.36501 0.37081 0.37495 0.37929 0.38488 Beta virt. eigenvalues -- 0.38744 0.39260 0.39310 0.39968 0.40778 Beta virt. eigenvalues -- 0.41005 0.41210 0.41510 0.42224 0.42775 Beta virt. eigenvalues -- 0.42969 0.43084 0.43280 0.43641 0.44211 Beta virt. eigenvalues -- 0.44417 0.44610 0.45643 0.46216 0.46490 Beta virt. eigenvalues -- 0.46692 0.47332 0.47595 0.48186 0.48620 Beta virt. eigenvalues -- 0.49344 0.49649 0.50150 0.50669 0.50785 Beta virt. eigenvalues -- 0.51454 0.51778 0.52384 0.52696 0.53339 Beta virt. eigenvalues -- 0.53719 0.53950 0.54828 0.55170 0.56005 Beta virt. eigenvalues -- 0.56345 0.57465 0.57540 0.58236 0.58769 Beta virt. eigenvalues -- 0.59295 0.59728 0.60040 0.60321 0.60742 Beta virt. eigenvalues -- 0.61968 0.62286 0.62630 0.63301 0.63562 Beta virt. eigenvalues -- 0.64291 0.64710 0.64864 0.66093 0.66876 Beta virt. eigenvalues -- 0.68233 0.68860 0.69062 0.69743 0.70152 Beta virt. eigenvalues -- 0.71354 0.72086 0.72172 0.73438 0.73855 Beta virt. eigenvalues -- 0.75278 0.75455 0.76210 0.76656 0.76909 Beta virt. eigenvalues -- 0.77979 0.78050 0.78586 0.79074 0.80245 Beta virt. eigenvalues -- 0.80612 0.80997 0.81638 0.82373 0.82447 Beta virt. eigenvalues -- 0.83087 0.83494 0.84064 0.84297 0.84600 Beta virt. eigenvalues -- 0.85782 0.86166 0.86943 0.87781 0.88115 Beta virt. eigenvalues -- 0.88740 0.89269 0.89949 0.90119 0.90837 Beta virt. eigenvalues -- 0.91469 0.91807 0.91997 0.92792 0.93417 Beta virt. eigenvalues -- 0.94031 0.94346 0.95093 0.95363 0.96134 Beta virt. eigenvalues -- 0.96638 0.97112 0.98000 0.98066 0.99203 Beta virt. eigenvalues -- 0.99767 1.00556 1.00947 1.01326 1.01822 Beta virt. eigenvalues -- 1.02176 1.02997 1.03871 1.04689 1.04920 Beta virt. eigenvalues -- 1.05387 1.06439 1.07023 1.07755 1.08113 Beta virt. eigenvalues -- 1.08211 1.09179 1.09279 1.10462 1.10724 Beta virt. eigenvalues -- 1.11301 1.11405 1.12159 1.13390 1.14301 Beta virt. eigenvalues -- 1.14587 1.15396 1.15815 1.16487 1.16579 Beta virt. eigenvalues -- 1.17856 1.18419 1.19272 1.20344 1.20953 Beta virt. eigenvalues -- 1.21110 1.22123 1.22779 1.22941 1.24152 Beta virt. eigenvalues -- 1.24493 1.24797 1.25213 1.25709 1.26170 Beta virt. eigenvalues -- 1.28048 1.28566 1.28764 1.29872 1.30421 Beta virt. eigenvalues -- 1.30471 1.31729 1.32248 1.33243 1.34224 Beta virt. eigenvalues -- 1.35765 1.36317 1.36871 1.37571 1.38130 Beta virt. eigenvalues -- 1.38862 1.39251 1.39547 1.40337 1.41517 Beta virt. eigenvalues -- 1.41831 1.42707 1.43394 1.44120 1.44347 Beta virt. eigenvalues -- 1.45700 1.46342 1.46648 1.47071 1.48448 Beta virt. eigenvalues -- 1.49592 1.50042 1.50278 1.50750 1.51732 Beta virt. eigenvalues -- 1.52470 1.53721 1.54092 1.55169 1.55442 Beta virt. eigenvalues -- 1.56080 1.56967 1.57234 1.57472 1.58238 Beta virt. eigenvalues -- 1.58674 1.60168 1.60475 1.60811 1.61286 Beta virt. eigenvalues -- 1.61635 1.62229 1.62718 1.62947 1.63625 Beta virt. eigenvalues -- 1.64512 1.65240 1.66277 1.67250 1.67363 Beta virt. eigenvalues -- 1.67701 1.68109 1.69095 1.69585 1.70075 Beta virt. eigenvalues -- 1.70956 1.71578 1.72114 1.73234 1.73505 Beta virt. eigenvalues -- 1.75448 1.75673 1.76342 1.77376 1.78145 Beta virt. eigenvalues -- 1.79019 1.79399 1.80234 1.80908 1.81486 Beta virt. eigenvalues -- 1.82390 1.82729 1.84233 1.84417 1.85356 Beta virt. eigenvalues -- 1.85748 1.86319 1.87081 1.87931 1.88475 Beta virt. eigenvalues -- 1.90069 1.90717 1.91231 1.92348 1.92815 Beta virt. eigenvalues -- 1.94297 1.94533 1.95601 1.95921 1.96981 Beta virt. eigenvalues -- 1.97953 1.98412 1.98768 1.99741 2.01432 Beta virt. eigenvalues -- 2.02499 2.03429 2.04581 2.04870 2.07512 Beta virt. eigenvalues -- 2.07830 2.08444 2.09670 2.10162 2.11040 Beta virt. eigenvalues -- 2.11474 2.12472 2.13234 2.14231 2.15013 Beta virt. eigenvalues -- 2.15869 2.16543 2.17075 2.17595 2.18448 Beta virt. eigenvalues -- 2.19460 2.20084 2.21419 2.21941 2.22935 Beta virt. eigenvalues -- 2.24045 2.24465 2.26099 2.27330 2.28100 Beta virt. eigenvalues -- 2.29043 2.30208 2.30453 2.31660 2.31869 Beta virt. eigenvalues -- 2.32578 2.34750 2.35852 2.36362 2.37134 Beta virt. eigenvalues -- 2.37479 2.38609 2.39899 2.40899 2.43082 Beta virt. eigenvalues -- 2.43184 2.45180 2.45675 2.47799 2.48553 Beta virt. eigenvalues -- 2.51102 2.52108 2.52659 2.53350 2.55291 Beta virt. eigenvalues -- 2.57655 2.58318 2.61121 2.62116 2.63428 Beta virt. eigenvalues -- 2.64286 2.65015 2.67013 2.69009 2.69245 Beta virt. eigenvalues -- 2.70776 2.74563 2.75151 2.76353 2.78683 Beta virt. eigenvalues -- 2.79665 2.81569 2.82587 2.85110 2.86934 Beta virt. eigenvalues -- 2.87619 2.88398 2.90093 2.93336 2.94237 Beta virt. eigenvalues -- 2.95746 2.97867 2.98584 3.01397 3.03533 Beta virt. eigenvalues -- 3.05580 3.06721 3.09856 3.11720 3.13002 Beta virt. eigenvalues -- 3.15651 3.17645 3.18666 3.20166 3.22667 Beta virt. eigenvalues -- 3.25130 3.25824 3.27090 3.27549 3.29328 Beta virt. eigenvalues -- 3.30173 3.31803 3.32974 3.34070 3.34884 Beta virt. eigenvalues -- 3.37938 3.38267 3.40618 3.42308 3.42814 Beta virt. eigenvalues -- 3.43110 3.45051 3.45906 3.46734 3.47279 Beta virt. eigenvalues -- 3.50162 3.50892 3.51665 3.52006 3.52617 Beta virt. eigenvalues -- 3.54264 3.55075 3.55177 3.56691 3.57605 Beta virt. eigenvalues -- 3.58696 3.59395 3.60857 3.62354 3.62822 Beta virt. eigenvalues -- 3.63345 3.65737 3.66889 3.67797 3.68021 Beta virt. eigenvalues -- 3.68750 3.70039 3.70637 3.71306 3.73156 Beta virt. eigenvalues -- 3.74242 3.74581 3.75994 3.77433 3.78072 Beta virt. eigenvalues -- 3.79532 3.79965 3.80454 3.81630 3.82792 Beta virt. eigenvalues -- 3.85167 3.86572 3.87328 3.87867 3.89139 Beta virt. eigenvalues -- 3.90272 3.91299 3.92536 3.93602 3.94977 Beta virt. eigenvalues -- 3.96975 3.98027 3.98890 3.99250 4.00782 Beta virt. eigenvalues -- 4.02559 4.02872 4.04722 4.05743 4.06290 Beta virt. eigenvalues -- 4.06582 4.07286 4.09449 4.10633 4.11439 Beta virt. eigenvalues -- 4.12702 4.13838 4.14754 4.16203 4.16684 Beta virt. eigenvalues -- 4.18412 4.18647 4.19830 4.21905 4.22871 Beta virt. eigenvalues -- 4.24324 4.25274 4.25723 4.26667 4.28719 Beta virt. eigenvalues -- 4.29963 4.31246 4.31738 4.33382 4.35679 Beta virt. eigenvalues -- 4.36142 4.37155 4.38785 4.40618 4.42196 Beta virt. eigenvalues -- 4.43653 4.46102 4.46922 4.47694 4.48295 Beta virt. eigenvalues -- 4.49568 4.50953 4.53599 4.55655 4.57022 Beta virt. eigenvalues -- 4.57946 4.58713 4.59908 4.61105 4.62017 Beta virt. eigenvalues -- 4.63261 4.64288 4.65358 4.65971 4.66821 Beta virt. eigenvalues -- 4.67327 4.68529 4.70324 4.71606 4.73301 Beta virt. eigenvalues -- 4.73733 4.76061 4.77459 4.79856 4.81791 Beta virt. eigenvalues -- 4.83610 4.84660 4.86441 4.87784 4.88281 Beta virt. eigenvalues -- 4.89549 4.91148 4.91846 4.93429 4.95103 Beta virt. eigenvalues -- 4.96291 4.97134 4.98209 4.99675 5.02254 Beta virt. eigenvalues -- 5.03659 5.05978 5.06463 5.07780 5.08368 Beta virt. eigenvalues -- 5.09591 5.11116 5.13129 5.13248 5.14616 Beta virt. eigenvalues -- 5.15951 5.18677 5.19495 5.20598 5.20855 Beta virt. eigenvalues -- 5.23240 5.23852 5.24957 5.26908 5.28926 Beta virt. eigenvalues -- 5.29486 5.31274 5.32854 5.34483 5.35606 Beta virt. eigenvalues -- 5.36278 5.38644 5.39947 5.42484 5.43845 Beta virt. eigenvalues -- 5.44570 5.46144 5.48631 5.51220 5.52097 Beta virt. eigenvalues -- 5.54914 5.56694 5.57580 5.58461 5.63068 Beta virt. eigenvalues -- 5.66219 5.69410 5.71052 5.76155 5.77709 Beta virt. eigenvalues -- 5.81269 5.83418 5.84729 5.88444 5.89766 Beta virt. eigenvalues -- 5.91767 5.92771 5.94264 5.96210 5.97366 Beta virt. eigenvalues -- 6.00385 6.01179 6.03904 6.05851 6.08195 Beta virt. eigenvalues -- 6.10619 6.14578 6.19201 6.28340 6.30123 Beta virt. eigenvalues -- 6.30332 6.35948 6.36890 6.40387 6.44539 Beta virt. eigenvalues -- 6.48197 6.51705 6.53704 6.55542 6.55892 Beta virt. eigenvalues -- 6.59312 6.59781 6.62293 6.65234 6.65338 Beta virt. eigenvalues -- 6.67318 6.69196 6.70188 6.71589 6.74478 Beta virt. eigenvalues -- 6.74806 6.78227 6.80649 6.83096 6.88536 Beta virt. eigenvalues -- 6.89548 6.91458 6.92130 6.93871 6.96890 Beta virt. eigenvalues -- 7.02018 7.04783 7.07089 7.07844 7.12477 Beta virt. eigenvalues -- 7.15211 7.16966 7.20699 7.21840 7.24983 Beta virt. eigenvalues -- 7.29190 7.34535 7.37318 7.44901 7.46259 Beta virt. eigenvalues -- 7.51253 7.64590 7.75352 7.81807 7.87813 Beta virt. eigenvalues -- 7.99024 8.16017 8.33668 8.37612 13.68416 Beta virt. eigenvalues -- 15.22956 15.78699 15.80538 17.30767 17.56748 Beta virt. eigenvalues -- 17.89187 17.95339 18.19556 19.50313 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.407093 0.430992 -0.018618 -0.004014 -0.033957 -0.094479 2 C 0.430992 7.327567 0.391725 0.544752 -0.928406 -0.276042 3 H -0.018618 0.391725 0.394661 0.004014 -0.074462 0.013618 4 H -0.004014 0.544752 0.004014 0.442576 -0.142525 -0.017691 5 C -0.033957 -0.928406 -0.074462 -0.142525 7.529684 -0.559120 6 C -0.094479 -0.276042 0.013618 -0.017691 -0.559120 6.325212 7 H -0.001474 0.029118 0.012463 -0.002915 -0.145068 0.289414 8 C -0.007581 -0.065891 -0.001003 0.002788 -0.023026 -0.204372 9 H -0.000522 0.006535 0.004110 0.001325 0.013143 -0.045263 10 H -0.003880 -0.033599 -0.006901 -0.002841 -0.076492 -0.032136 11 C -0.000527 -0.000323 0.000278 0.000688 -0.025369 -0.010739 12 H -0.000013 0.002351 0.000343 0.000062 -0.003409 -0.016124 13 H 0.000301 0.001078 -0.000258 0.000182 0.010717 -0.012223 14 H -0.000085 0.000895 -0.000417 0.000017 -0.013968 -0.010863 15 C 0.020336 -0.100924 -0.035230 -0.050387 -0.647118 -0.008431 16 H 0.001796 -0.027059 -0.004721 -0.005947 -0.011293 -0.016679 17 H 0.003691 0.045613 -0.001712 0.005488 -0.029013 -0.048844 18 H -0.003776 -0.051071 0.000811 -0.022835 -0.142923 0.029941 19 O 0.008979 0.062338 0.000647 0.033983 -0.367867 0.070909 20 O -0.002897 0.021497 0.001244 -0.002715 -0.141588 0.067601 21 O 0.013883 0.066643 0.002661 0.007727 -0.010848 -0.236261 22 O -0.003518 -0.008301 0.000841 -0.000574 0.010657 -0.071000 23 H 0.004572 -0.000129 -0.000850 -0.000315 -0.017676 0.000004 7 8 9 10 11 12 1 H -0.001474 -0.007581 -0.000522 -0.003880 -0.000527 -0.000013 2 C 0.029118 -0.065891 0.006535 -0.033599 -0.000323 0.002351 3 H 0.012463 -0.001003 0.004110 -0.006901 0.000278 0.000343 4 H -0.002915 0.002788 0.001325 -0.002841 0.000688 0.000062 5 C -0.145068 -0.023026 0.013143 -0.076492 -0.025369 -0.003409 6 C 0.289414 -0.204372 -0.045263 -0.032136 -0.010739 -0.016124 7 H 0.798218 -0.141476 0.005374 0.003890 -0.028838 -0.006899 8 C -0.141476 6.235114 0.419846 0.488495 -0.087478 0.004212 9 H 0.005374 0.419846 0.388475 -0.033316 -0.028565 -0.000518 10 H 0.003890 0.488495 -0.033316 0.503266 -0.029946 -0.006318 11 C -0.028838 -0.087478 -0.028565 -0.029946 6.073942 0.383567 12 H -0.006899 0.004212 -0.000518 -0.006318 0.383567 0.348914 13 H -0.017660 0.003433 -0.002578 -0.006549 0.385614 0.014372 14 H -0.007510 -0.025211 -0.006426 0.004338 0.419373 -0.008970 15 C -0.080450 -0.018150 -0.006095 0.017469 -0.006455 0.000032 16 H 0.000622 0.000668 -0.009710 0.002969 -0.001197 -0.000417 17 H -0.031875 -0.009697 -0.003803 -0.003390 0.001490 0.000321 18 H 0.000094 0.008866 0.000221 0.002401 -0.000493 -0.000030 19 O 0.046529 0.000999 0.000273 0.008084 0.000582 0.000784 20 O -0.043874 -0.003602 -0.000225 -0.002241 0.001956 0.000226 21 O -0.124842 0.093926 -0.007240 0.029286 0.007308 -0.010355 22 O -0.026033 -0.007863 0.003431 -0.009482 0.008050 0.004311 23 H -0.000734 0.003971 0.000413 -0.001354 -0.000497 0.000038 13 14 15 16 17 18 1 H 0.000301 -0.000085 0.020336 0.001796 0.003691 -0.003776 2 C 0.001078 0.000895 -0.100924 -0.027059 0.045613 -0.051071 3 H -0.000258 -0.000417 -0.035230 -0.004721 -0.001712 0.000811 4 H 0.000182 0.000017 -0.050387 -0.005947 0.005488 -0.022835 5 C 0.010717 -0.013968 -0.647118 -0.011293 -0.029013 -0.142923 6 C -0.012223 -0.010863 -0.008431 -0.016679 -0.048844 0.029941 7 H -0.017660 -0.007510 -0.080450 0.000622 -0.031875 0.000094 8 C 0.003433 -0.025211 -0.018150 0.000668 -0.009697 0.008866 9 H -0.002578 -0.006426 -0.006095 -0.009710 -0.003803 0.000221 10 H -0.006549 0.004338 0.017469 0.002969 -0.003390 0.002401 11 C 0.385614 0.419373 -0.006455 -0.001197 0.001490 -0.000493 12 H 0.014372 -0.008970 0.000032 -0.000417 0.000321 -0.000030 13 H 0.369664 -0.005768 -0.000559 -0.000462 0.001614 -0.000156 14 H -0.005768 0.373518 0.004010 0.000170 0.000231 0.000144 15 C -0.000559 0.004010 6.991052 0.376494 0.380187 0.566585 16 H -0.000462 0.000170 0.376494 0.393323 -0.019909 0.004664 17 H 0.001614 0.000231 0.380187 -0.019909 0.413881 -0.034364 18 H -0.000156 0.000144 0.566585 0.004664 -0.034364 0.494580 19 O -0.000923 0.000084 -0.008589 -0.002777 0.003028 -0.028907 20 O 0.000901 0.000370 -0.019206 -0.001476 0.046834 -0.013508 21 O 0.000126 0.007055 0.010190 0.002410 0.004977 -0.002967 22 O -0.002016 -0.000598 -0.001690 0.000270 -0.001543 0.000489 23 H -0.000105 0.000026 0.001690 0.000374 -0.000588 0.000036 19 20 21 22 23 1 H 0.008979 -0.002897 0.013883 -0.003518 0.004572 2 C 0.062338 0.021497 0.066643 -0.008301 -0.000129 3 H 0.000647 0.001244 0.002661 0.000841 -0.000850 4 H 0.033983 -0.002715 0.007727 -0.000574 -0.000315 5 C -0.367867 -0.141588 -0.010848 0.010657 -0.017676 6 C 0.070909 0.067601 -0.236261 -0.071000 0.000004 7 H 0.046529 -0.043874 -0.124842 -0.026033 -0.000734 8 C 0.000999 -0.003602 0.093926 -0.007863 0.003971 9 H 0.000273 -0.000225 -0.007240 0.003431 0.000413 10 H 0.008084 -0.002241 0.029286 -0.009482 -0.001354 11 C 0.000582 0.001956 0.007308 0.008050 -0.000497 12 H 0.000784 0.000226 -0.010355 0.004311 0.000038 13 H -0.000923 0.000901 0.000126 -0.002016 -0.000105 14 H 0.000084 0.000370 0.007055 -0.000598 0.000026 15 C -0.008589 -0.019206 0.010190 -0.001690 0.001690 16 H -0.002777 -0.001476 0.002410 0.000270 0.000374 17 H 0.003028 0.046834 0.004977 -0.001543 -0.000588 18 H -0.028907 -0.013508 -0.002967 0.000489 0.000036 19 O 8.762776 -0.260517 -0.006908 -0.017802 -0.000891 20 O -0.260517 8.773343 0.002550 0.010513 0.004745 21 O -0.006908 0.002550 8.867040 -0.154134 0.027911 22 O -0.017802 0.010513 -0.154134 8.493844 0.187516 23 H -0.000891 0.004745 0.027911 0.187516 0.566324 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.007748 -0.012804 0.003102 -0.011978 0.015448 -0.004989 2 C -0.012804 0.026725 -0.001800 0.017146 -0.021161 0.008692 3 H 0.003102 -0.001800 -0.002437 0.000238 0.006364 -0.004248 4 H -0.011978 0.017146 0.000238 0.021728 -0.035130 0.006842 5 C 0.015448 -0.021161 0.006364 -0.035130 -0.003132 0.018322 6 C -0.004989 0.008692 -0.004248 0.006842 0.018322 0.102320 7 H 0.002484 -0.004270 -0.000328 -0.001935 0.029743 -0.055452 8 C -0.000126 -0.003201 0.000076 -0.000727 -0.027410 -0.025111 9 H -0.000179 0.000658 0.000237 0.000095 -0.004881 0.000716 10 H 0.000445 -0.000720 -0.000098 -0.000265 -0.002949 -0.005817 11 C -0.000518 0.000420 -0.000141 0.000387 -0.002573 -0.002592 12 H -0.000059 -0.000045 -0.000022 0.000018 -0.000332 -0.001712 13 H -0.000075 0.000006 -0.000011 0.000053 0.000121 0.000901 14 H -0.000029 -0.000006 -0.000033 0.000019 -0.000557 -0.001781 15 C 0.001080 -0.007355 -0.000722 -0.000308 -0.000873 -0.004614 16 H 0.001006 -0.006644 -0.001090 -0.003182 0.013199 -0.008232 17 H -0.000443 0.003180 0.000472 0.001120 -0.005537 0.011268 18 H 0.000107 0.001750 -0.000096 0.000691 -0.004423 -0.000408 19 O -0.000564 0.009384 0.000436 0.009849 -0.002344 -0.020612 20 O -0.000643 -0.003649 -0.000080 -0.001460 0.006077 0.015614 21 O 0.001585 -0.000745 0.000035 -0.000754 0.006057 -0.010782 22 O -0.000391 0.000873 0.000024 0.000290 -0.006495 0.003564 23 H 0.000159 -0.000078 -0.000002 -0.000018 0.000697 -0.001000 7 8 9 10 11 12 1 H 0.002484 -0.000126 -0.000179 0.000445 -0.000518 -0.000059 2 C -0.004270 -0.003201 0.000658 -0.000720 0.000420 -0.000045 3 H -0.000328 0.000076 0.000237 -0.000098 -0.000141 -0.000022 4 H -0.001935 -0.000727 0.000095 -0.000265 0.000387 0.000018 5 C 0.029743 -0.027410 -0.004881 -0.002949 -0.002573 -0.000332 6 C -0.055452 -0.025111 0.000716 -0.005817 -0.002592 -0.001712 7 H 0.057565 -0.025389 -0.005287 0.003364 -0.006555 -0.002730 8 C -0.025389 0.060457 0.004482 0.001793 0.007832 0.003174 9 H -0.005287 0.004482 0.002718 -0.002143 0.001491 0.000417 10 H 0.003364 0.001793 -0.002143 0.006556 -0.000530 -0.000511 11 C -0.006555 0.007832 0.001491 -0.000530 0.003384 0.000525 12 H -0.002730 0.003174 0.000417 -0.000511 0.000525 0.000873 13 H -0.002519 0.000723 0.000670 -0.000384 0.000078 0.000140 14 H -0.002375 0.000787 0.000952 -0.000792 0.000474 0.000794 15 C 0.002267 0.002686 0.000607 0.000744 0.000354 0.000065 16 H 0.003850 -0.001205 -0.001216 -0.000082 -0.000891 -0.000031 17 H -0.004862 -0.000312 0.000725 -0.000261 0.000634 0.000050 18 H 0.000035 0.000863 0.000233 0.000202 0.000101 0.000006 19 O 0.017910 0.001166 -0.000231 0.000733 -0.000786 -0.000252 20 O -0.014783 0.000998 0.000444 -0.000109 0.000683 0.000146 21 O 0.008285 -0.003315 -0.000485 0.001461 -0.001348 -0.000785 22 O -0.001999 0.001985 0.000127 0.000005 0.000190 0.000051 23 H -0.000331 0.000200 0.000012 0.000016 0.000027 0.000016 13 14 15 16 17 18 1 H -0.000075 -0.000029 0.001080 0.001006 -0.000443 0.000107 2 C 0.000006 -0.000006 -0.007355 -0.006644 0.003180 0.001750 3 H -0.000011 -0.000033 -0.000722 -0.001090 0.000472 -0.000096 4 H 0.000053 0.000019 -0.000308 -0.003182 0.001120 0.000691 5 C 0.000121 -0.000557 -0.000873 0.013199 -0.005537 -0.004423 6 C 0.000901 -0.001781 -0.004614 -0.008232 0.011268 -0.000408 7 H -0.002519 -0.002375 0.002267 0.003850 -0.004862 0.000035 8 C 0.000723 0.000787 0.002686 -0.001205 -0.000312 0.000863 9 H 0.000670 0.000952 0.000607 -0.001216 0.000725 0.000233 10 H -0.000384 -0.000792 0.000744 -0.000082 -0.000261 0.000202 11 C 0.000078 0.000474 0.000354 -0.000891 0.000634 0.000101 12 H 0.000140 0.000794 0.000065 -0.000031 0.000050 0.000006 13 H 0.000220 0.000185 0.000109 -0.000168 0.000242 -0.000006 14 H 0.000185 0.002680 0.000168 -0.000079 0.000103 0.000018 15 C 0.000109 0.000168 0.018566 0.003091 -0.002737 -0.000594 16 H -0.000168 -0.000079 0.003091 0.005153 -0.002767 -0.001201 17 H 0.000242 0.000103 -0.002737 -0.002767 0.002490 -0.000189 18 H -0.000006 0.000018 -0.000594 -0.001201 -0.000189 0.002065 19 O -0.000290 -0.000118 -0.012093 -0.001575 0.002649 -0.003696 20 O 0.000194 0.000052 0.000068 0.002099 -0.008888 0.000454 21 O -0.000400 -0.000588 -0.000538 0.000330 -0.000550 -0.000023 22 O -0.000008 0.000084 0.000189 -0.000092 0.000151 0.000043 23 H 0.000011 0.000006 0.000207 0.000005 -0.000028 0.000009 19 20 21 22 23 1 H -0.000564 -0.000643 0.001585 -0.000391 0.000159 2 C 0.009384 -0.003649 -0.000745 0.000873 -0.000078 3 H 0.000436 -0.000080 0.000035 0.000024 -0.000002 4 H 0.009849 -0.001460 -0.000754 0.000290 -0.000018 5 C -0.002344 0.006077 0.006057 -0.006495 0.000697 6 C -0.020612 0.015614 -0.010782 0.003564 -0.001000 7 H 0.017910 -0.014783 0.008285 -0.001999 -0.000331 8 C 0.001166 0.000998 -0.003315 0.001985 0.000200 9 H -0.000231 0.000444 -0.000485 0.000127 0.000012 10 H 0.000733 -0.000109 0.001461 0.000005 0.000016 11 C -0.000786 0.000683 -0.001348 0.000190 0.000027 12 H -0.000252 0.000146 -0.000785 0.000051 0.000016 13 H -0.000290 0.000194 -0.000400 -0.000008 0.000011 14 H -0.000118 0.000052 -0.000588 0.000084 0.000006 15 C -0.012093 0.000068 -0.000538 0.000189 0.000207 16 H -0.001575 0.002099 0.000330 -0.000092 0.000005 17 H 0.002649 -0.008888 -0.000550 0.000151 -0.000028 18 H -0.003696 0.000454 -0.000023 0.000043 0.000009 19 O 0.440003 -0.164199 0.002495 -0.003032 0.001501 20 O -0.164199 0.887839 -0.002712 0.004011 -0.000809 21 O 0.002495 -0.002712 0.004013 -0.001425 -0.000065 22 O -0.003032 0.004011 -0.001425 0.004653 0.000181 23 H 0.001501 -0.000809 -0.000065 0.000181 -0.000766 Mulliken charges and spin densities: 1 2 1 H 0.283700 0.000364 2 C -1.439359 0.006355 3 H 0.316755 -0.000125 4 H 0.209157 0.002714 5 C 1.829929 -0.021770 6 C 0.863571 0.020888 7 H 0.473928 -0.003312 8 C -0.666966 0.000427 9 H 0.301116 0.000159 10 H 0.188247 0.000660 11 C -1.062421 0.000647 12 H 0.293523 -0.000204 13 H 0.261254 -0.000207 14 H 0.269584 -0.000037 15 C -1.384759 0.000364 16 H 0.317887 0.000276 17 H 0.277384 -0.003491 18 H 0.192200 -0.004061 19 O -0.304813 0.276334 20 O -0.439929 0.721346 21 O -0.590138 -0.000252 22 O -0.415369 0.002978 23 H 0.225520 -0.000052 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.629747 0.009308 5 C 1.829929 -0.021770 6 C 1.337499 0.017577 8 C -0.177603 0.001246 11 C -0.238060 0.000199 15 C -0.597288 -0.006913 19 O -0.304813 0.276334 20 O -0.439929 0.721346 21 O -0.590138 -0.000252 22 O -0.189849 0.002925 Electronic spatial extent (au): = 1570.0310 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2271 Y= -3.3914 Z= 0.6854 Tot= 3.4674 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.8871 YY= -61.8176 ZZ= -61.5786 XY= -1.2756 XZ= -3.6838 YZ= 0.7726 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4593 YY= 0.6101 ZZ= 0.8492 XY= -1.2756 XZ= -3.6838 YZ= 0.7726 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4359 YYY= 11.2059 ZZZ= 0.3206 XYY= -12.4712 XXY= -4.3582 XXZ= 4.3526 XZZ= -2.2617 YZZ= 3.0071 YYZ= 2.5617 XYZ= -4.7441 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1061.5770 YYYY= -609.5921 ZZZZ= -335.9278 XXXY= 12.4488 XXXZ= 3.3363 YYYX= -29.5092 YYYZ= 6.3172 ZZZX= 5.6981 ZZZY= 0.9837 XXYY= -275.9517 XXZZ= -238.8045 YYZZ= -159.5350 XXYZ= 3.4228 YYXZ= -1.7874 ZZXY= 0.4314 N-N= 6.122634594770D+02 E-N=-2.482011463517D+03 KE= 5.337074559046D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00011 -0.49695 -0.17732 -0.16576 2 C(13) -0.00026 -0.29764 -0.10621 -0.09928 3 H(1) -0.00038 -1.70463 -0.60825 -0.56860 4 H(1) -0.00005 -0.20871 -0.07447 -0.06962 5 C(13) -0.00878 -9.87165 -3.52245 -3.29283 6 C(13) 0.00451 5.06935 1.80887 1.69095 7 H(1) -0.00019 -0.85372 -0.30463 -0.28477 8 C(13) -0.00034 -0.38514 -0.13743 -0.12847 9 H(1) -0.00001 -0.03176 -0.01133 -0.01060 10 H(1) 0.00007 0.32739 0.11682 0.10921 11 C(13) 0.00077 0.86253 0.30777 0.28771 12 H(1) -0.00001 -0.04529 -0.01616 -0.01511 13 H(1) -0.00001 -0.04908 -0.01751 -0.01637 14 H(1) 0.00010 0.44436 0.15856 0.14822 15 C(13) 0.00104 1.16731 0.41652 0.38937 16 H(1) -0.00047 -2.10115 -0.74974 -0.70087 17 H(1) -0.00007 -0.32827 -0.11713 -0.10950 18 H(1) -0.00012 -0.55172 -0.19687 -0.18404 19 O(17) 0.03947 -23.92507 -8.53706 -7.98055 20 O(17) 0.03798 -23.02082 -8.21440 -7.67892 21 O(17) -0.00010 0.06143 0.02192 0.02049 22 O(17) -0.00112 0.67819 0.24199 0.22622 23 H(1) -0.00009 -0.39651 -0.14148 -0.13226 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.002374 -0.003253 0.005627 2 Atom -0.002365 -0.000963 0.003328 3 Atom -0.001090 0.000663 0.000427 4 Atom -0.004414 0.000880 0.003533 5 Atom 0.001631 0.002474 -0.004106 6 Atom 0.018962 -0.011163 -0.007800 7 Atom 0.013197 -0.007858 -0.005340 8 Atom 0.003347 -0.001312 -0.002035 9 Atom 0.001404 0.000308 -0.001712 10 Atom 0.001461 -0.000662 -0.000799 11 Atom 0.002996 -0.001474 -0.001522 12 Atom 0.001906 -0.000929 -0.000977 13 Atom 0.001931 -0.001063 -0.000867 14 Atom 0.001107 -0.000426 -0.000681 15 Atom -0.008978 0.012860 -0.003883 16 Atom -0.001734 0.004545 -0.002810 17 Atom -0.003898 0.007999 -0.004101 18 Atom -0.006331 0.012154 -0.005824 19 Atom 0.574919 0.261418 -0.836337 20 Atom 1.112531 0.433231 -1.545761 21 Atom 0.005753 -0.005634 -0.000120 22 Atom -0.000231 -0.002251 0.002482 23 Atom -0.001160 0.004180 -0.003021 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001072 0.004174 -0.002998 2 Atom -0.002677 0.005473 -0.005511 3 Atom -0.001812 0.001927 -0.002824 4 Atom 0.000121 -0.000088 -0.006732 5 Atom -0.008332 0.003341 -0.004854 6 Atom 0.003703 -0.010347 -0.006605 7 Atom -0.004165 -0.001704 -0.000558 8 Atom -0.002564 0.000346 -0.000182 9 Atom -0.002460 0.000138 -0.000074 10 Atom -0.001588 0.001426 -0.000810 11 Atom -0.000376 -0.000359 -0.000098 12 Atom -0.000016 0.000373 0.000020 13 Atom -0.000600 -0.000609 0.000045 14 Atom -0.000612 0.000096 -0.000065 15 Atom -0.004003 0.002795 0.006994 16 Atom -0.003269 0.000446 -0.000391 17 Atom -0.006989 -0.002656 0.005250 18 Atom 0.001439 0.000010 -0.000573 19 Atom 1.137443 -0.011431 -0.009870 20 Atom 2.265962 -0.021561 -0.003481 21 Atom 0.000963 0.002867 -0.000493 22 Atom 0.007399 -0.005250 -0.003171 23 Atom 0.009815 0.005887 0.006479 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0043 -2.308 -0.824 -0.770 -0.6035 0.6575 0.4511 1 H(1) Bbb -0.0040 -2.112 -0.753 -0.704 0.7039 0.7051 -0.0859 Bcc 0.0083 4.420 1.577 1.474 0.3746 -0.2657 0.8883 Baa -0.0059 -0.786 -0.280 -0.262 0.7397 -0.2830 -0.6105 2 C(13) Bbb -0.0042 -0.561 -0.200 -0.187 0.5104 0.8272 0.2351 Bcc 0.0100 1.347 0.481 0.449 0.4385 -0.4855 0.7563 Baa -0.0024 -1.293 -0.462 -0.431 -0.6865 0.2286 0.6903 3 H(1) Bbb -0.0022 -1.160 -0.414 -0.387 0.5927 0.7259 0.3491 Bcc 0.0046 2.453 0.875 0.818 -0.4213 0.6487 -0.6338 Baa -0.0047 -2.486 -0.887 -0.829 -0.1516 0.7645 0.6265 4 H(1) Bbb -0.0044 -2.353 -0.839 -0.785 0.9884 0.1104 0.1045 Bcc 0.0091 4.839 1.727 1.614 -0.0107 -0.6351 0.7724 Baa -0.0071 -0.952 -0.340 -0.318 0.3853 0.6616 0.6432 5 C(13) Bbb -0.0053 -0.718 -0.256 -0.239 -0.6668 -0.2822 0.6897 Bcc 0.0124 1.670 0.596 0.557 -0.6378 0.6947 -0.3325 Baa -0.0167 -2.243 -0.800 -0.748 0.1213 0.7251 0.6778 6 C(13) Bbb -0.0067 -0.902 -0.322 -0.301 -0.3588 0.6687 -0.6512 Bcc 0.0234 3.145 1.122 1.049 0.9255 0.1642 -0.3413 Baa -0.0089 -4.733 -1.689 -1.579 0.1980 0.9489 0.2455 7 H(1) Bbb -0.0052 -2.799 -0.999 -0.934 0.0313 -0.2565 0.9660 Bcc 0.0141 7.532 2.688 2.513 0.9797 -0.1836 -0.0805 Baa -0.0024 -0.329 -0.117 -0.110 0.4003 0.9139 0.0675 8 C(13) Bbb -0.0021 -0.276 -0.098 -0.092 -0.0817 -0.0379 0.9959 Bcc 0.0045 0.604 0.216 0.202 0.9128 -0.4041 0.0595 Baa -0.0017 -0.923 -0.329 -0.308 -0.2755 -0.2996 0.9134 9 H(1) Bbb -0.0017 -0.881 -0.314 -0.294 0.5620 0.7207 0.4059 Bcc 0.0034 1.804 0.644 0.602 0.7799 -0.6252 0.0302 Baa -0.0015 -0.825 -0.294 -0.275 0.1160 0.7761 0.6199 10 H(1) Bbb -0.0015 -0.783 -0.280 -0.261 -0.5770 -0.4554 0.6780 Bcc 0.0030 1.608 0.574 0.537 0.8085 -0.4363 0.3950 Baa -0.0017 -0.222 -0.079 -0.074 0.1104 0.6380 0.7621 11 C(13) Bbb -0.0014 -0.188 -0.067 -0.063 0.0129 0.7658 -0.6430 Bcc 0.0031 0.410 0.146 0.137 0.9938 -0.0808 -0.0763 Baa -0.0010 -0.549 -0.196 -0.183 -0.1241 -0.2180 0.9680 12 H(1) Bbb -0.0009 -0.493 -0.176 -0.165 -0.0229 0.9759 0.2169 Bcc 0.0020 1.042 0.372 0.348 0.9920 -0.0047 0.1261 Baa -0.0012 -0.641 -0.229 -0.214 0.2358 0.9228 0.3046 13 H(1) Bbb -0.0010 -0.515 -0.184 -0.172 0.1256 -0.3398 0.9321 Bcc 0.0022 1.157 0.413 0.386 0.9636 -0.1816 -0.1961 Baa -0.0007 -0.374 -0.134 -0.125 0.0969 0.4276 0.8988 14 H(1) Bbb -0.0006 -0.334 -0.119 -0.111 0.3214 0.8412 -0.4348 Bcc 0.0013 0.708 0.253 0.236 0.9420 -0.3310 0.0560 Baa -0.0121 -1.621 -0.578 -0.541 0.8144 0.2741 -0.5115 15 C(13) Bbb -0.0036 -0.489 -0.175 -0.163 0.5686 -0.2002 0.7979 Bcc 0.0157 2.110 0.753 0.704 -0.1163 0.9406 0.3189 Baa -0.0033 -1.749 -0.624 -0.583 0.8041 0.3107 -0.5068 16 H(1) Bbb -0.0027 -1.436 -0.513 -0.479 0.4461 0.2480 0.8599 Bcc 0.0060 3.185 1.137 1.062 -0.3928 0.9176 -0.0608 Baa -0.0072 -3.823 -1.364 -1.275 0.9159 0.3620 0.1736 17 H(1) Bbb -0.0061 -3.233 -1.154 -1.078 -0.0327 -0.3638 0.9309 Bcc 0.0132 7.056 2.518 2.354 -0.4002 0.8582 0.3214 Baa -0.0064 -3.440 -1.227 -1.147 0.9928 -0.0796 -0.0897 18 H(1) Bbb -0.0058 -3.114 -1.111 -1.039 0.0919 0.0243 0.9955 Bcc 0.0123 6.554 2.339 2.186 0.0770 0.9965 -0.0315 Baa -0.8364 60.524 21.596 20.189 0.0052 0.0036 1.0000 19 O(17) Bbb -0.7300 52.824 18.849 17.620 -0.6571 0.7538 0.0007 Bcc 1.5665 -113.348 -40.445 -37.809 0.7538 0.6571 -0.0063 Baa -1.5500 112.155 40.020 37.411 0.2250 -0.2555 0.9403 20 O(17) Bbb -1.5143 109.571 39.097 36.549 -0.6126 0.7134 0.3404 Bcc 3.0642 -221.726 -79.117 -73.960 0.7577 0.6526 -0.0040 Baa -0.0058 0.421 0.150 0.141 -0.1174 0.9826 0.1440 21 O(17) Bbb -0.0011 0.082 0.029 0.027 -0.3568 -0.1770 0.9173 Bcc 0.0070 -0.504 -0.180 -0.168 0.9268 0.0563 0.3713 Baa -0.0088 0.639 0.228 0.213 -0.6880 0.7160 -0.1185 22 O(17) Bbb -0.0019 0.135 0.048 0.045 0.3661 0.4834 0.7951 Bcc 0.0107 -0.774 -0.276 -0.258 0.6266 0.5037 -0.5947 Baa -0.0089 -4.755 -1.697 -1.586 0.8275 -0.4633 -0.3173 23 H(1) Bbb -0.0068 -3.644 -1.300 -1.215 0.0306 -0.5271 0.8493 Bcc 0.0157 8.399 2.997 2.802 0.5607 0.7125 0.4219 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000509571 -0.002467351 -0.002741997 2 6 0.000562344 0.000043011 -0.001121706 3 1 -0.001925756 0.002705760 -0.001553712 4 1 0.003502560 0.001120079 -0.001343294 5 6 -0.002922244 0.004119002 -0.001221801 6 6 0.001398524 0.003333488 0.004138402 7 1 -0.000185884 -0.001478015 0.002483291 8 6 -0.001082565 0.000752011 -0.000550730 9 1 0.000574247 0.003368425 0.001626200 10 1 -0.000888505 0.001195289 -0.003426748 11 6 -0.000886197 -0.000492585 0.000102306 12 1 -0.001330229 -0.003213497 -0.001509348 13 1 -0.000225919 -0.000795784 0.004040553 14 1 -0.003385636 0.002633082 -0.000378861 15 6 0.000437192 0.000653317 0.000828368 16 1 -0.001478723 0.003352301 -0.000270489 17 1 -0.000120210 -0.000190555 0.003711541 18 1 0.003675831 0.001185863 0.000013375 19 8 0.000930115 -0.001757797 -0.017712269 20 8 0.005430438 -0.005730201 0.019968411 21 8 -0.007035721 0.006677764 -0.011170244 22 8 -0.005586774 -0.013889731 0.009927073 23 1 0.011052683 -0.001123878 -0.003838321 ------------------------------------------------------------------- Cartesian Forces: Max 0.019968411 RMS 0.004953513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021415627 RMS 0.003722571 Search for a local minimum. Step number 1 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00290 0.00301 0.00323 0.00410 Eigenvalues --- 0.00422 0.00629 0.01188 0.03506 0.03579 Eigenvalues --- 0.03979 0.04747 0.04800 0.05488 0.05508 Eigenvalues --- 0.05547 0.05589 0.05730 0.05758 0.06251 Eigenvalues --- 0.07024 0.07624 0.08279 0.12169 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16371 Eigenvalues --- 0.16938 0.16963 0.19642 0.21914 0.25000 Eigenvalues --- 0.25000 0.27450 0.28880 0.29104 0.29713 Eigenvalues --- 0.29793 0.31846 0.33947 0.34014 0.34099 Eigenvalues --- 0.34111 0.34124 0.34230 0.34255 0.34293 Eigenvalues --- 0.34349 0.34358 0.34414 0.34455 0.38202 Eigenvalues --- 0.39849 0.51958 0.61276 RFO step: Lambda=-4.08664671D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03373500 RMS(Int)= 0.00044939 Iteration 2 RMS(Cart)= 0.00045819 RMS(Int)= 0.00001296 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00001296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06636 -0.00365 0.00000 -0.01047 -0.01047 2.05590 R2 2.06839 -0.00359 0.00000 -0.01033 -0.01033 2.05806 R3 2.06902 -0.00386 0.00000 -0.01114 -0.01114 2.05788 R4 2.88379 -0.00703 0.00000 -0.02328 -0.02328 2.86051 R5 2.93357 -0.00828 0.00000 -0.02971 -0.02971 2.90386 R6 2.88539 -0.00701 0.00000 -0.02327 -0.02327 2.86211 R7 2.84427 -0.01001 0.00000 -0.03102 -0.03102 2.81324 R8 2.07143 -0.00284 0.00000 -0.00822 -0.00822 2.06322 R9 2.90253 -0.00774 0.00000 -0.02642 -0.02642 2.87612 R10 2.71759 -0.00980 0.00000 -0.02435 -0.02435 2.69324 R11 2.07164 -0.00377 0.00000 -0.01092 -0.01092 2.06072 R12 2.07420 -0.00369 0.00000 -0.01074 -0.01074 2.06346 R13 2.89787 -0.00649 0.00000 -0.02200 -0.02200 2.87587 R14 2.06730 -0.00376 0.00000 -0.01083 -0.01083 2.05647 R15 2.07307 -0.00409 0.00000 -0.01187 -0.01187 2.06120 R16 2.07121 -0.00430 0.00000 -0.01244 -0.01244 2.05877 R17 2.06745 -0.00359 0.00000 -0.01034 -0.01034 2.05711 R18 2.06569 -0.00362 0.00000 -0.01040 -0.01040 2.05529 R19 2.06944 -0.00382 0.00000 -0.01102 -0.01102 2.05842 R20 2.49945 -0.02142 0.00000 -0.03472 -0.03472 2.46473 R21 2.74072 -0.01707 0.00000 -0.04421 -0.04421 2.69651 R22 1.84639 -0.01174 0.00000 -0.02241 -0.02241 1.82398 A1 1.89003 0.00074 0.00000 0.00371 0.00369 1.89372 A2 1.90179 0.00078 0.00000 0.00568 0.00568 1.90747 A3 1.93911 -0.00074 0.00000 -0.00445 -0.00446 1.93464 A4 1.88767 0.00069 0.00000 0.00404 0.00403 1.89170 A5 1.92045 -0.00086 0.00000 -0.00570 -0.00572 1.91473 A6 1.92369 -0.00053 0.00000 -0.00284 -0.00285 1.92084 A7 1.98165 -0.00037 0.00000 -0.00549 -0.00554 1.97611 A8 1.96648 0.00040 0.00000 -0.00052 -0.00059 1.96590 A9 1.78481 0.00015 0.00000 0.00604 0.00605 1.79086 A10 1.97375 -0.00056 0.00000 -0.00715 -0.00718 1.96656 A11 1.84958 0.00042 0.00000 0.00555 0.00558 1.85515 A12 1.89108 0.00007 0.00000 0.00415 0.00416 1.89524 A13 1.88705 0.00052 0.00000 0.00166 0.00165 1.88871 A14 1.99535 -0.00232 0.00000 -0.01481 -0.01482 1.98053 A15 1.93197 0.00054 0.00000 0.00083 0.00080 1.93277 A16 1.92106 0.00070 0.00000 0.00386 0.00383 1.92489 A17 1.88055 -0.00012 0.00000 0.00775 0.00773 1.88828 A18 1.84489 0.00078 0.00000 0.00200 0.00196 1.84685 A19 1.90018 0.00024 0.00000 -0.00053 -0.00052 1.89966 A20 1.90204 -0.00001 0.00000 -0.00304 -0.00303 1.89901 A21 1.96403 -0.00127 0.00000 -0.00682 -0.00682 1.95721 A22 1.86454 -0.00006 0.00000 0.00348 0.00347 1.86801 A23 1.91416 0.00048 0.00000 0.00325 0.00323 1.91740 A24 1.91614 0.00067 0.00000 0.00412 0.00409 1.92023 A25 1.93697 -0.00048 0.00000 -0.00326 -0.00327 1.93370 A26 1.93936 -0.00064 0.00000 -0.00417 -0.00418 1.93518 A27 1.92904 -0.00013 0.00000 -0.00022 -0.00022 1.92882 A28 1.88533 0.00047 0.00000 0.00177 0.00176 1.88710 A29 1.88948 0.00037 0.00000 0.00273 0.00273 1.89220 A30 1.88174 0.00048 0.00000 0.00354 0.00355 1.88529 A31 1.92089 -0.00083 0.00000 -0.00553 -0.00554 1.91535 A32 1.95154 -0.00085 0.00000 -0.00534 -0.00535 1.94619 A33 1.91581 -0.00047 0.00000 -0.00228 -0.00228 1.91353 A34 1.89964 0.00077 0.00000 0.00361 0.00359 1.90323 A35 1.88395 0.00068 0.00000 0.00439 0.00438 1.88833 A36 1.89049 0.00079 0.00000 0.00570 0.00569 1.89619 A37 1.98478 -0.00372 0.00000 -0.01463 -0.01463 1.97014 A38 1.91826 -0.00261 0.00000 -0.01028 -0.01028 1.90798 A39 1.77722 -0.00097 0.00000 -0.00592 -0.00592 1.77129 D1 0.92410 0.00031 0.00000 0.00661 0.00661 0.93071 D2 -3.08659 -0.00045 0.00000 -0.00908 -0.00908 -3.09566 D3 -1.06024 -0.00011 0.00000 -0.00099 -0.00098 -1.06122 D4 -1.16890 0.00043 0.00000 0.00857 0.00857 -1.16033 D5 1.10360 -0.00034 0.00000 -0.00712 -0.00712 1.09648 D6 3.12995 0.00001 0.00000 0.00097 0.00098 3.13092 D7 3.03398 0.00045 0.00000 0.00892 0.00892 3.04290 D8 -0.97670 -0.00031 0.00000 -0.00677 -0.00677 -0.98347 D9 1.04965 0.00003 0.00000 0.00132 0.00132 1.05097 D10 -2.96892 -0.00046 0.00000 -0.01574 -0.01572 -2.98463 D11 1.16809 -0.00017 0.00000 -0.01186 -0.01184 1.15625 D12 -0.91283 0.00002 0.00000 -0.00489 -0.00488 -0.91771 D13 1.04541 -0.00017 0.00000 -0.00331 -0.00333 1.04208 D14 -1.10077 0.00012 0.00000 0.00057 0.00055 -1.10022 D15 3.10149 0.00031 0.00000 0.00754 0.00751 3.10900 D16 -1.02377 -0.00022 0.00000 -0.00795 -0.00795 -1.03172 D17 3.11324 0.00008 0.00000 -0.00407 -0.00407 3.10917 D18 1.03231 0.00027 0.00000 0.00290 0.00289 1.03520 D19 -0.96663 0.00032 0.00000 0.00945 0.00945 -0.95718 D20 -3.08016 0.00049 0.00000 0.01224 0.01223 -3.06793 D21 1.10450 0.00036 0.00000 0.01007 0.01007 1.11457 D22 1.30988 -0.00035 0.00000 -0.00534 -0.00534 1.30455 D23 -0.80365 -0.00018 0.00000 -0.00255 -0.00256 -0.80620 D24 -2.90217 -0.00031 0.00000 -0.00472 -0.00472 -2.90689 D25 -2.92837 -0.00011 0.00000 -0.00001 0.00000 -2.92838 D26 1.24128 0.00005 0.00000 0.00278 0.00278 1.24406 D27 -0.85725 -0.00008 0.00000 0.00062 0.00061 -0.85663 D28 -2.90981 -0.00059 0.00000 -0.05032 -0.05031 -2.96012 D29 1.29354 -0.00041 0.00000 -0.04916 -0.04916 1.24438 D30 -0.82960 -0.00003 0.00000 -0.04608 -0.04608 -0.87568 D31 0.84820 -0.00005 0.00000 0.00094 0.00093 0.84912 D32 -1.17947 -0.00010 0.00000 -0.00125 -0.00125 -1.18072 D33 2.97405 -0.00010 0.00000 0.00019 0.00018 2.97423 D34 -1.27946 0.00039 0.00000 0.00637 0.00637 -1.27308 D35 2.97607 0.00034 0.00000 0.00418 0.00419 2.98026 D36 0.84640 0.00033 0.00000 0.00562 0.00562 0.85202 D37 2.97752 -0.00024 0.00000 -0.00570 -0.00570 2.97182 D38 0.94986 -0.00030 0.00000 -0.00789 -0.00788 0.94198 D39 -1.17981 -0.00030 0.00000 -0.00645 -0.00645 -1.18626 D40 -1.59788 -0.00104 0.00000 -0.01301 -0.01302 -1.61090 D41 0.46218 -0.00018 0.00000 -0.00590 -0.00590 0.45628 D42 2.51577 0.00097 0.00000 0.00334 0.00336 2.51912 D43 1.01933 -0.00014 0.00000 -0.00239 -0.00239 1.01693 D44 -1.07888 0.00002 0.00000 0.00034 0.00033 -1.07854 D45 3.11589 -0.00007 0.00000 -0.00125 -0.00125 3.11464 D46 3.13722 -0.00035 0.00000 -0.00536 -0.00536 3.13186 D47 1.03902 -0.00019 0.00000 -0.00262 -0.00264 1.03638 D48 -1.04940 -0.00028 0.00000 -0.00421 -0.00422 -1.05362 D49 -1.10234 0.00025 0.00000 0.00319 0.00320 -1.09914 D50 3.08264 0.00041 0.00000 0.00592 0.00592 3.08857 D51 0.99422 0.00032 0.00000 0.00433 0.00434 0.99856 D52 1.53075 -0.00064 0.00000 -0.06186 -0.06186 1.46888 Item Value Threshold Converged? Maximum Force 0.021416 0.000450 NO RMS Force 0.003723 0.000300 NO Maximum Displacement 0.114132 0.001800 NO RMS Displacement 0.033691 0.001200 NO Predicted change in Energy=-2.091806D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.708146 -0.121460 2.289052 2 6 0 -0.944829 -0.968113 1.648150 3 1 0 -0.261302 -1.782327 1.884655 4 1 0 -1.960825 -1.301897 1.853628 5 6 0 -0.806766 -0.593611 0.188005 6 6 0 0.560561 0.018662 -0.153818 7 1 0 0.516717 0.403126 -1.174753 8 6 0 1.716795 -0.960210 -0.007726 9 1 0 1.459337 -1.888246 -0.519218 10 1 0 1.841835 -1.201973 1.049741 11 6 0 3.015456 -0.402170 -0.571717 12 1 0 3.281807 0.530392 -0.078108 13 1 0 2.922376 -0.205745 -1.640579 14 1 0 3.829698 -1.111811 -0.429132 15 6 0 -1.188733 -1.725683 -0.742813 16 1 0 -0.609435 -2.614248 -0.498140 17 1 0 -1.012996 -1.462829 -1.783451 18 1 0 -2.244444 -1.962662 -0.617017 19 8 0 -1.804050 0.501406 0.037664 20 8 0 -2.008326 0.833947 -1.206857 21 8 0 0.859146 1.105497 0.718438 22 8 0 0.410233 2.323463 0.125847 23 1 0 -0.518887 2.333338 0.387122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087933 0.000000 3 H 1.766830 1.089078 0.000000 4 H 1.775452 1.088981 1.766396 0.000000 5 C 2.155703 1.513716 2.142242 2.146584 0.000000 6 C 2.756242 2.546962 2.841549 3.482974 1.536654 7 H 3.711257 3.461964 3.839466 4.268069 2.145274 8 C 3.443695 3.134682 2.858295 4.135974 2.557551 9 H 3.963067 3.365136 2.958112 4.203774 2.703972 10 H 3.034107 2.859770 2.336039 3.887987 2.850927 11 C 4.704042 4.575146 4.321544 5.608492 3.901693 12 H 4.684878 4.805199 4.664196 5.879972 4.248603 13 H 5.350682 5.133441 5.004867 6.103825 4.171409 14 H 5.381575 5.208825 4.747577 6.227141 4.705973 15 C 3.463625 2.519940 2.786920 2.741756 1.514564 16 H 3.740612 2.725584 2.547744 3.013194 2.143060 17 H 4.298545 3.467748 3.757942 3.761998 2.164419 18 H 3.767689 2.794477 3.197458 2.573157 2.142260 19 O 2.580255 2.343376 3.317663 2.564021 1.488704 20 O 3.850279 3.539704 4.410718 3.732379 2.329658 21 O 2.535479 2.901474 3.309833 3.877685 2.437948 22 O 3.450779 3.871443 4.516844 4.663730 3.161371 23 H 3.111139 3.559662 4.387215 4.176692 2.947805 6 7 8 9 10 6 C 0.000000 7 H 1.091807 0.000000 8 C 1.521976 2.158894 0.000000 9 H 2.139536 2.562936 1.090486 0.000000 10 H 2.140133 3.046417 1.091935 1.754682 0.000000 11 C 2.525519 2.693669 1.521846 2.152367 2.155504 12 H 2.769977 2.977339 2.162431 3.060357 2.519256 13 H 2.799819 2.524859 2.165376 2.495745 3.065594 14 H 3.470017 3.718444 2.159844 2.495913 2.479273 15 C 2.539623 2.761695 3.093282 2.662460 3.559756 16 H 2.901666 3.290983 2.896152 2.192564 3.224776 17 H 2.706770 2.488438 3.295085 2.809216 4.030520 18 H 3.465293 3.678591 4.131290 3.705819 4.478215 19 O 2.420969 2.620224 3.812444 4.082921 4.149491 20 O 2.893573 2.561734 4.305049 4.461823 4.905196 21 O 1.425199 2.048110 2.351599 3.294619 2.529794 22 O 2.326567 2.321765 3.536587 4.388077 3.915580 23 H 2.610661 2.690288 4.000205 4.749378 4.302383 11 12 13 14 15 11 C 0.000000 12 H 1.088239 0.000000 13 H 1.090740 1.764201 0.000000 14 H 1.089454 1.766418 1.764028 0.000000 15 C 4.410915 5.051478 4.474082 5.065559 0.000000 16 H 4.247180 5.020652 4.424900 4.687001 1.088577 17 H 4.338401 5.032540 4.133742 5.040742 1.087614 18 H 5.486687 6.086475 5.552518 6.136322 1.089270 19 O 4.941198 5.087256 5.065142 5.878731 2.438787 20 O 5.212464 5.417723 5.057756 6.202690 2.727412 21 O 2.930398 2.614291 3.397239 3.880406 3.787432 22 O 3.834431 3.391554 3.978444 4.878714 4.439239 23 H 4.570991 4.232296 4.732949 5.607630 4.266274 16 17 18 19 20 16 H 0.000000 17 H 1.772189 0.000000 18 H 1.764072 1.768295 0.000000 19 O 3.379570 2.792928 2.587313 0.000000 20 O 3.788037 2.568720 2.867871 1.304279 0.000000 21 O 4.180107 4.044832 4.563914 2.814425 3.464520 22 O 5.080361 4.472919 5.096079 2.868922 3.137544 23 H 5.026977 4.400729 4.737242 2.264893 2.647144 21 22 23 21 O 0.000000 22 O 1.426930 0.000000 23 H 1.875191 0.965208 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 1 0 -0.715700 -0.136733 2.283455 2 6 0 -0.947718 -0.980660 1.637272 3 1 0 -0.261307 -1.793419 1.870408 4 1 0 -1.962722 -1.319760 1.838916 5 6 0 -0.808462 -0.597239 0.179557 6 6 0 0.556984 0.022559 -0.156170 7 1 0 0.513474 0.412683 -1.174970 8 6 0 1.716940 -0.952405 -0.013494 9 1 0 1.464238 -1.878539 -0.530773 10 1 0 1.840993 -1.199711 1.042808 11 6 0 3.014358 -0.385847 -0.571826 12 1 0 3.275966 0.544951 -0.072387 13 1 0 2.922470 -0.183684 -1.639721 14 1 0 3.831229 -1.092963 -0.431763 15 6 0 -1.184052 -1.725510 -0.758442 16 1 0 -0.601580 -2.613090 -0.517761 17 1 0 -1.007449 -1.455983 -1.797226 18 1 0 -2.239018 -1.967513 -0.636001 19 8 0 -1.809936 0.494541 0.033598 20 8 0 -2.013247 0.833370 -1.209384 21 8 0 0.849488 1.105589 0.722853 22 8 0 0.396701 2.325087 0.136391 23 1 0 -0.532938 2.329672 0.395961 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6192622 1.0902524 0.8701627 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 619.3660430976 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 619.3497482986 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.62D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p32.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003781 0.000978 -0.001144 Ang= -0.47 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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(UwB97XD) = -537.182845992 A.U. after 17 cycles NFock= 17 Conv=0.51D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000054052 -0.000137430 0.000139247 2 6 0.000392595 -0.000788907 0.000797757 3 1 -0.000471391 0.000067298 0.000291409 4 1 0.000046539 -0.000071893 0.000220008 5 6 -0.002175826 0.002664539 0.000769655 6 6 0.002245149 -0.000075516 0.003068514 7 1 0.000201943 -0.000006495 -0.000020565 8 6 0.000232769 -0.000787479 -0.001065113 9 1 0.000625581 0.000067340 0.000254583 10 1 0.000109900 -0.000001162 -0.000106090 11 6 0.000416380 -0.000610427 0.000126019 12 1 0.000139412 0.000028860 -0.000071612 13 1 0.000079388 0.000037753 -0.000002334 14 1 0.000273281 0.000301124 -0.000141596 15 6 -0.000570717 -0.000870445 -0.000395341 16 1 -0.000574944 0.000049480 -0.000184742 17 1 0.000038675 -0.000200180 -0.000094447 18 1 -0.000020791 -0.000230234 -0.000160196 19 8 0.000713469 -0.001454383 -0.005132276 20 8 -0.000613611 -0.000001232 0.003438355 21 8 -0.001226503 0.002751768 -0.004910978 22 8 -0.000319972 -0.003083933 0.003779851 23 1 0.000512724 0.002351551 -0.000600109 ------------------------------------------------------------------- Cartesian Forces: Max 0.005132276 RMS 0.001414068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006677392 RMS 0.001032974 Search for a local minimum. Step number 2 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.92D-03 DEPred=-2.09D-03 R= 9.19D-01 TightC=F SS= 1.41D+00 RLast= 1.54D-01 DXNew= 5.0454D-01 4.6282D-01 Trust test= 9.19D-01 RLast= 1.54D-01 DXMaxT set to 4.63D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00290 0.00308 0.00323 0.00410 Eigenvalues --- 0.00422 0.00659 0.01188 0.03547 0.03662 Eigenvalues --- 0.04071 0.04808 0.04846 0.05526 0.05561 Eigenvalues --- 0.05562 0.05632 0.05780 0.05798 0.06214 Eigenvalues --- 0.06949 0.07508 0.08224 0.12108 0.15732 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16219 0.16316 Eigenvalues --- 0.16748 0.16926 0.19693 0.21926 0.23871 Eigenvalues --- 0.25073 0.27760 0.28969 0.29340 0.29754 Eigenvalues --- 0.30627 0.32724 0.33962 0.34037 0.34091 Eigenvalues --- 0.34115 0.34174 0.34241 0.34269 0.34322 Eigenvalues --- 0.34339 0.34396 0.34441 0.35750 0.37467 Eigenvalues --- 0.40470 0.51469 0.58470 RFO step: Lambda=-7.06211197D-04 EMin= 2.30318988D-03 Quartic linear search produced a step of -0.06943. Iteration 1 RMS(Cart)= 0.04321635 RMS(Int)= 0.00256987 Iteration 2 RMS(Cart)= 0.00251284 RMS(Int)= 0.00000727 Iteration 3 RMS(Cart)= 0.00000634 RMS(Int)= 0.00000612 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000612 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05590 -0.00004 0.00073 -0.00286 -0.00213 2.05376 R2 2.05806 -0.00028 0.00072 -0.00349 -0.00277 2.05529 R3 2.05788 0.00002 0.00077 -0.00288 -0.00211 2.05577 R4 2.86051 0.00164 0.00162 -0.00103 0.00058 2.86109 R5 2.90386 0.00325 0.00206 0.00316 0.00522 2.90907 R6 2.86211 0.00173 0.00162 -0.00071 0.00091 2.86302 R7 2.81324 -0.00097 0.00215 -0.01100 -0.00885 2.80439 R8 2.06322 0.00001 0.00057 -0.00214 -0.00157 2.06165 R9 2.87612 0.00195 0.00183 -0.00070 0.00114 2.87726 R10 2.69324 0.00026 0.00169 -0.00579 -0.00410 2.68913 R11 2.06072 -0.00032 0.00076 -0.00376 -0.00301 2.05772 R12 2.06346 -0.00009 0.00075 -0.00308 -0.00233 2.06113 R13 2.87587 0.00072 0.00153 -0.00350 -0.00198 2.87390 R14 2.05647 0.00003 0.00075 -0.00278 -0.00203 2.05445 R15 2.06120 0.00000 0.00082 -0.00312 -0.00230 2.05890 R16 2.05877 -0.00001 0.00086 -0.00331 -0.00244 2.05633 R17 2.05711 -0.00039 0.00072 -0.00377 -0.00305 2.05406 R18 2.05529 0.00005 0.00072 -0.00261 -0.00189 2.05341 R19 2.05842 0.00005 0.00076 -0.00276 -0.00200 2.05642 R20 2.46473 -0.00318 0.00241 -0.01396 -0.01154 2.45319 R21 2.69651 -0.00201 0.00307 -0.01653 -0.01346 2.68305 R22 1.82398 -0.00063 0.00156 -0.00702 -0.00546 1.81851 A1 1.89372 -0.00026 -0.00026 0.00025 -0.00001 1.89372 A2 1.90747 -0.00021 -0.00039 -0.00008 -0.00047 1.90699 A3 1.93464 0.00016 0.00031 -0.00001 0.00030 1.93494 A4 1.89170 -0.00041 -0.00028 -0.00175 -0.00203 1.88967 A5 1.91473 0.00054 0.00040 0.00179 0.00219 1.91692 A6 1.92084 0.00016 0.00020 -0.00023 -0.00003 1.92081 A7 1.97611 -0.00020 0.00038 -0.00068 -0.00030 1.97581 A8 1.96590 -0.00030 0.00004 -0.00372 -0.00367 1.96222 A9 1.79086 0.00034 -0.00042 0.00359 0.00315 1.79401 A10 1.96656 0.00052 0.00050 0.00092 0.00143 1.96799 A11 1.85515 0.00033 -0.00039 0.00643 0.00605 1.86120 A12 1.89524 -0.00071 -0.00029 -0.00597 -0.00626 1.88898 A13 1.88871 -0.00033 -0.00011 -0.00346 -0.00356 1.88514 A14 1.98053 0.00084 0.00103 0.00236 0.00336 1.98389 A15 1.93277 0.00032 -0.00006 0.00625 0.00617 1.93895 A16 1.92489 -0.00047 -0.00027 -0.00603 -0.00629 1.91860 A17 1.88828 -0.00006 -0.00054 -0.00174 -0.00227 1.88601 A18 1.84685 -0.00032 -0.00014 0.00256 0.00239 1.84923 A19 1.89966 0.00032 0.00004 0.00471 0.00475 1.90440 A20 1.89901 -0.00018 0.00021 -0.00174 -0.00153 1.89748 A21 1.95721 0.00046 0.00047 0.00063 0.00110 1.95831 A22 1.86801 0.00002 -0.00024 -0.00049 -0.00073 1.86727 A23 1.91740 -0.00046 -0.00022 -0.00178 -0.00201 1.91539 A24 1.92023 -0.00018 -0.00028 -0.00132 -0.00160 1.91863 A25 1.93370 0.00009 0.00023 -0.00055 -0.00032 1.93338 A26 1.93518 -0.00001 0.00029 -0.00129 -0.00100 1.93418 A27 1.92882 0.00058 0.00002 0.00364 0.00365 1.93247 A28 1.88710 -0.00012 -0.00012 -0.00085 -0.00097 1.88613 A29 1.89220 -0.00032 -0.00019 -0.00092 -0.00111 1.89109 A30 1.88529 -0.00025 -0.00025 -0.00010 -0.00035 1.88494 A31 1.91535 0.00043 0.00038 0.00097 0.00135 1.91671 A32 1.94619 0.00016 0.00037 -0.00017 0.00020 1.94639 A33 1.91353 0.00025 0.00016 0.00060 0.00076 1.91429 A34 1.90323 -0.00025 -0.00025 -0.00002 -0.00027 1.90296 A35 1.88833 -0.00041 -0.00030 -0.00188 -0.00218 1.88615 A36 1.89619 -0.00020 -0.00040 0.00043 0.00004 1.89623 A37 1.97014 0.00348 0.00102 0.00908 0.01009 1.98024 A38 1.90798 0.00668 0.00071 0.02212 0.02283 1.93081 A39 1.77129 0.00413 0.00041 0.02242 0.02283 1.79412 D1 0.93071 0.00010 -0.00046 -0.00254 -0.00300 0.92770 D2 -3.09566 0.00037 0.00063 -0.00519 -0.00455 -3.10022 D3 -1.06122 -0.00040 0.00007 -0.01184 -0.01178 -1.07300 D4 -1.16033 -0.00003 -0.00059 -0.00400 -0.00460 -1.16493 D5 1.09648 0.00025 0.00049 -0.00664 -0.00614 1.09034 D6 3.13092 -0.00053 -0.00007 -0.01330 -0.01337 3.11755 D7 3.04290 0.00004 -0.00062 -0.00281 -0.00343 3.03947 D8 -0.98347 0.00032 0.00047 -0.00545 -0.00498 -0.98845 D9 1.05097 -0.00046 -0.00009 -0.01211 -0.01220 1.03877 D10 -2.98463 -0.00019 0.00109 0.01756 0.01865 -2.96599 D11 1.15625 0.00009 0.00082 0.02621 0.02704 1.18329 D12 -0.91771 -0.00029 0.00034 0.01695 0.01728 -0.90043 D13 1.04208 -0.00005 0.00023 0.02257 0.02280 1.06489 D14 -1.10022 0.00023 -0.00004 0.03122 0.03119 -1.06903 D15 3.10900 -0.00014 -0.00052 0.02196 0.02144 3.13044 D16 -1.03172 0.00031 0.00055 0.02524 0.02579 -1.00593 D17 3.10917 0.00060 0.00028 0.03389 0.03418 -3.13984 D18 1.03520 0.00022 -0.00020 0.02464 0.02442 1.05963 D19 -0.95718 0.00011 -0.00066 0.01676 0.01611 -0.94107 D20 -3.06793 0.00003 -0.00085 0.01624 0.01540 -3.05253 D21 1.11457 0.00001 -0.00070 0.01541 0.01471 1.12928 D22 1.30455 0.00001 0.00037 0.01332 0.01369 1.31824 D23 -0.80620 -0.00006 0.00018 0.01280 0.01298 -0.79322 D24 -2.90689 -0.00008 0.00033 0.01197 0.01230 -2.89459 D25 -2.92838 0.00028 0.00000 0.01797 0.01797 -2.91041 D26 1.24406 0.00020 -0.00019 0.01746 0.01726 1.26131 D27 -0.85663 0.00018 -0.00004 0.01662 0.01657 -0.84006 D28 -2.96012 0.00037 0.00349 0.02698 0.03048 -2.92964 D29 1.24438 0.00030 0.00341 0.02340 0.02680 1.27117 D30 -0.87568 -0.00012 0.00320 0.02189 0.02509 -0.85059 D31 0.84912 -0.00024 -0.00006 -0.00742 -0.00748 0.84164 D32 -1.18072 -0.00034 0.00009 -0.00846 -0.00837 -1.18910 D33 2.97423 -0.00030 -0.00001 -0.00600 -0.00601 2.96821 D34 -1.27308 -0.00005 -0.00044 -0.00015 -0.00059 -1.27367 D35 2.98026 -0.00015 -0.00029 -0.00119 -0.00148 2.97878 D36 0.85202 -0.00011 -0.00039 0.00127 0.00088 0.85290 D37 2.97182 0.00044 0.00040 0.00352 0.00392 2.97574 D38 0.94198 0.00034 0.00055 0.00248 0.00303 0.94500 D39 -1.18626 0.00038 0.00045 0.00494 0.00539 -1.18087 D40 -1.61090 0.00041 0.00090 0.00099 0.00191 -1.60900 D41 0.45628 0.00016 0.00041 -0.00065 -0.00024 0.45604 D42 2.51912 -0.00060 -0.00023 -0.00720 -0.00744 2.51168 D43 1.01693 -0.00020 0.00017 -0.00575 -0.00558 1.01135 D44 -1.07854 -0.00010 -0.00002 -0.00347 -0.00349 -1.08203 D45 3.11464 -0.00016 0.00009 -0.00488 -0.00479 3.10985 D46 3.13186 0.00020 0.00037 -0.00058 -0.00021 3.13164 D47 1.03638 0.00030 0.00018 0.00170 0.00188 1.03826 D48 -1.05362 0.00024 0.00029 0.00029 0.00058 -1.05305 D49 -1.09914 -0.00016 -0.00022 -0.00304 -0.00326 -1.10240 D50 3.08857 -0.00007 -0.00041 -0.00076 -0.00117 3.08740 D51 0.99856 -0.00013 -0.00030 -0.00217 -0.00247 0.99609 D52 1.46888 0.00140 0.00430 0.16429 0.16859 1.63747 Item Value Threshold Converged? Maximum Force 0.006677 0.000450 NO RMS Force 0.001033 0.000300 NO Maximum Displacement 0.279453 0.001800 NO RMS Displacement 0.043608 0.001200 NO Predicted change in Energy=-3.869225D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.735202 -0.099848 2.275582 2 6 0 -0.964173 -0.953707 1.643409 3 1 0 -0.285066 -1.764020 1.898559 4 1 0 -1.980924 -1.285345 1.842624 5 6 0 -0.811689 -0.597343 0.179844 6 6 0 0.559424 0.017164 -0.155167 7 1 0 0.515736 0.404086 -1.174290 8 6 0 1.717410 -0.962300 -0.021135 9 1 0 1.462655 -1.888047 -0.534736 10 1 0 1.847431 -1.208358 1.033465 11 6 0 3.013083 -0.401138 -0.586079 12 1 0 3.278192 0.529900 -0.091291 13 1 0 2.915970 -0.201206 -1.652690 14 1 0 3.830219 -1.106587 -0.449241 15 6 0 -1.178246 -1.747050 -0.736216 16 1 0 -0.610068 -2.632226 -0.462135 17 1 0 -0.979245 -1.506475 -1.777012 18 1 0 -2.236143 -1.978361 -0.628716 19 8 0 -1.816074 0.479844 -0.002358 20 8 0 -2.039573 0.772886 -1.247115 21 8 0 0.861337 1.101291 0.715766 22 8 0 0.428099 2.330661 0.152906 23 1 0 -0.447932 2.443022 0.535003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086805 0.000000 3 H 1.764720 1.087610 0.000000 4 H 1.773325 1.087866 1.763007 0.000000 5 C 2.155335 1.514024 2.143000 2.145995 0.000000 6 C 2.756500 2.549277 2.846677 3.484404 1.539416 7 H 3.704107 3.460225 3.845045 4.264886 2.144433 8 C 3.469011 3.156210 2.887540 4.153989 2.563187 9 H 3.990755 3.392168 2.998473 4.227686 2.710937 10 H 3.072726 2.888252 2.367423 3.913690 2.858833 11 C 4.725412 4.592876 4.348409 5.623213 3.905639 12 H 4.701703 4.817462 4.681707 5.890114 4.251037 13 H 5.364015 5.146458 5.029949 6.113276 4.172594 14 H 5.411216 5.233427 4.783300 6.249319 4.711941 15 C 3.461285 2.517506 2.782103 2.740051 1.515043 16 H 3.731446 2.715903 2.536195 3.000874 2.143254 17 H 4.296705 3.464832 3.749405 3.762183 2.164228 18 H 3.770488 2.798280 3.199963 2.579327 2.142440 19 O 2.587149 2.342936 3.315479 2.558716 1.484021 20 O 3.856481 3.534506 4.405616 3.712983 2.328398 21 O 2.534699 2.901038 3.305033 3.878697 2.443683 22 O 3.430218 3.866147 4.508028 4.661978 3.179781 23 H 3.094888 3.610102 4.425496 4.238002 3.082576 6 7 8 9 10 6 C 0.000000 7 H 1.090976 0.000000 8 C 1.522578 2.154251 0.000000 9 H 2.142365 2.561164 1.088896 0.000000 10 H 2.138624 3.040982 1.090702 1.751937 0.000000 11 C 2.526084 2.689074 1.520800 2.148805 2.152503 12 H 2.767432 2.969828 2.160469 3.056025 2.516684 13 H 2.800637 2.521184 2.162818 2.491461 3.061300 14 H 3.470936 3.713977 2.160569 2.494664 2.477947 15 C 2.543534 2.772881 3.084152 2.652325 3.546361 16 H 2.912252 3.315689 2.898325 2.203464 3.209910 17 H 2.705432 2.499697 3.263615 2.766175 3.997218 18 H 3.467212 3.680562 4.126998 3.701093 4.475637 19 O 2.424957 2.610843 3.816496 4.079264 4.164640 20 O 2.918604 2.582812 4.316111 4.455743 4.922923 21 O 1.423028 2.043978 2.352507 3.295676 2.531362 22 O 2.337611 2.341115 3.540650 4.397801 3.913381 23 H 2.715859 2.829769 4.073599 4.853127 4.341628 11 12 13 14 15 11 C 0.000000 12 H 1.087166 0.000000 13 H 1.089524 1.761728 0.000000 14 H 1.088161 1.763789 1.761776 0.000000 15 C 4.404686 5.045817 4.471259 5.057397 0.000000 16 H 4.256800 5.025449 4.445248 4.695093 1.086960 17 H 4.310311 5.011412 4.109974 5.005380 1.086616 18 H 5.481224 6.081783 5.545364 6.131309 1.088213 19 O 4.943442 5.095288 5.057635 5.881930 2.429903 20 O 5.229209 5.447347 5.066631 6.214779 2.711638 21 O 2.929523 2.611325 3.395232 3.878947 3.792255 22 O 3.832880 3.380148 3.982465 4.873569 4.471981 23 H 4.617867 4.235124 4.805599 5.645444 4.439151 16 17 18 19 20 16 H 0.000000 17 H 1.769890 0.000000 18 H 1.760513 1.766650 0.000000 19 O 3.369098 2.791978 2.571294 0.000000 20 O 3.775509 2.569158 2.826733 1.298170 0.000000 21 O 4.182300 4.049955 4.570150 2.840851 3.517959 22 O 5.107477 4.519825 5.126089 2.913065 3.236684 23 H 5.174816 4.607194 4.909233 2.452476 2.915239 21 22 23 21 O 0.000000 22 O 1.419809 0.000000 23 H 1.883376 0.962316 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 1 0 -0.731897 -0.036996 2.281918 2 6 0 -0.975257 -0.899115 1.666555 3 1 0 -0.307902 -1.714663 1.935655 4 1 0 -1.996443 -1.211437 1.874131 5 6 0 -0.820832 -0.572931 0.196173 6 6 0 0.558639 0.014218 -0.153279 7 1 0 0.518422 0.382361 -1.179477 8 6 0 1.701970 -0.980000 -0.003048 9 1 0 1.432018 -1.911346 -0.498442 10 1 0 1.830727 -1.207959 1.055766 11 6 0 3.004662 -0.449395 -0.581222 12 1 0 3.285003 0.486726 -0.104761 13 1 0 2.908083 -0.268278 -1.651237 14 1 0 3.811340 -1.164451 -0.432691 15 6 0 -1.206910 -1.734106 -0.697120 16 1 0 -0.651561 -2.622451 -0.407442 17 1 0 -1.006735 -1.516364 -1.742707 18 1 0 -2.267933 -1.947244 -0.583064 19 8 0 -1.809214 0.515735 -0.004392 20 8 0 -2.031172 0.788477 -1.254029 21 8 0 0.878982 1.109959 0.696275 22 8 0 0.463090 2.334870 0.111053 23 1 0 -0.410238 2.467749 0.492750 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6116716 1.0797465 0.8655199 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 618.1743652375 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 618.1580922681 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.60D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p32.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999871 0.013902 -0.000717 0.007974 Ang= 1.84 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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(UwB97XD) = -537.182894134 A.U. after 17 cycles NFock= 17 Conv=0.61D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000065936 0.000431144 0.000680161 2 6 0.000324659 -0.000094135 0.000201355 3 1 0.000494844 -0.000497247 0.000342278 4 1 -0.000715074 -0.000195448 0.000249257 5 6 -0.001388583 0.001536840 -0.000199670 6 6 -0.000893039 0.000874943 -0.000223552 7 1 -0.000316765 0.000270189 -0.000906831 8 6 0.000288350 0.000169018 0.000228699 9 1 -0.000256904 -0.000397418 -0.000259113 10 1 0.000117162 -0.000379750 0.000866617 11 6 0.000108909 0.000029252 0.000056505 12 1 0.000357174 0.000697264 0.000286306 13 1 0.000058823 0.000184848 -0.000853776 14 1 0.000674322 -0.000458115 0.000065555 15 6 0.000467741 -0.000882483 -0.000278102 16 1 0.000229509 -0.000811727 0.000038618 17 1 0.000016713 -0.000073820 -0.000746807 18 1 -0.000685723 -0.000061937 -0.000049706 19 8 0.000407127 -0.000166085 0.000955363 20 8 0.000053014 0.001034784 -0.000695873 21 8 0.000694447 0.000240948 0.001372721 22 8 0.001769723 -0.000424515 -0.001505930 23 1 -0.001872365 -0.001026549 0.000375927 ------------------------------------------------------------------- Cartesian Forces: Max 0.001872365 RMS 0.000666764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004720316 RMS 0.000727790 Search for a local minimum. Step number 3 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -4.81D-05 DEPred=-3.87D-04 R= 1.24D-01 Trust test= 1.24D-01 RLast= 2.04D-01 DXMaxT set to 4.63D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00242 0.00290 0.00310 0.00323 0.00406 Eigenvalues --- 0.00422 0.01069 0.01195 0.03542 0.03650 Eigenvalues --- 0.04057 0.04747 0.04817 0.05529 0.05540 Eigenvalues --- 0.05555 0.05626 0.05768 0.05789 0.06213 Eigenvalues --- 0.07115 0.07584 0.08234 0.12117 0.15474 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16046 0.16102 0.16502 Eigenvalues --- 0.16849 0.16968 0.19680 0.21908 0.22681 Eigenvalues --- 0.27094 0.27568 0.28912 0.29304 0.29775 Eigenvalues --- 0.30935 0.32676 0.33968 0.34035 0.34089 Eigenvalues --- 0.34134 0.34180 0.34241 0.34264 0.34321 Eigenvalues --- 0.34338 0.34398 0.34443 0.36750 0.36883 Eigenvalues --- 0.40340 0.51915 0.57008 RFO step: Lambda=-2.31653094D-04 EMin= 2.42271125D-03 Quartic linear search produced a step of -0.47667. Iteration 1 RMS(Cart)= 0.04883462 RMS(Int)= 0.00120702 Iteration 2 RMS(Cart)= 0.00132909 RMS(Int)= 0.00000301 Iteration 3 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000288 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05376 0.00075 0.00102 -0.00030 0.00071 2.05448 R2 2.05529 0.00076 0.00132 -0.00080 0.00052 2.05581 R3 2.05577 0.00077 0.00100 -0.00022 0.00078 2.05655 R4 2.86109 0.00149 -0.00028 0.00363 0.00335 2.86444 R5 2.90907 0.00067 -0.00249 0.00625 0.00376 2.91284 R6 2.86302 0.00201 -0.00043 0.00474 0.00431 2.86733 R7 2.80439 0.00029 0.00422 -0.00562 -0.00140 2.80300 R8 2.06165 0.00096 0.00075 0.00038 0.00113 2.06277 R9 2.87726 0.00116 -0.00054 0.00368 0.00313 2.88039 R10 2.68913 -0.00065 0.00196 -0.00330 -0.00135 2.68779 R11 2.05772 0.00052 0.00143 -0.00130 0.00013 2.05785 R12 2.06113 0.00094 0.00111 -0.00017 0.00094 2.06207 R13 2.87390 0.00136 0.00094 0.00139 0.00233 2.87623 R14 2.05445 0.00082 0.00097 -0.00011 0.00085 2.05530 R15 2.05890 0.00086 0.00110 -0.00021 0.00088 2.05978 R16 2.05633 0.00081 0.00116 -0.00039 0.00077 2.05710 R17 2.05406 0.00079 0.00146 -0.00098 0.00048 2.05454 R18 2.05341 0.00070 0.00090 -0.00018 0.00072 2.05413 R19 2.05642 0.00067 0.00095 -0.00028 0.00067 2.05710 R20 2.45319 0.00089 0.00550 -0.00740 -0.00189 2.45129 R21 2.68305 -0.00078 0.00641 -0.01030 -0.00389 2.67916 R22 1.81851 0.00173 0.00260 -0.00202 0.00058 1.81910 A1 1.89372 -0.00025 0.00000 -0.00086 -0.00086 1.89286 A2 1.90699 -0.00023 0.00023 -0.00136 -0.00113 1.90586 A3 1.93494 0.00037 -0.00014 0.00148 0.00133 1.93628 A4 1.88967 -0.00008 0.00097 -0.00191 -0.00095 1.88872 A5 1.91692 0.00014 -0.00104 0.00237 0.00133 1.91825 A6 1.92081 0.00004 0.00002 0.00018 0.00019 1.92100 A7 1.97581 0.00030 0.00014 -0.00021 -0.00006 1.97575 A8 1.96222 -0.00030 0.00175 -0.00290 -0.00115 1.96107 A9 1.79401 -0.00008 -0.00150 0.00182 0.00032 1.79434 A10 1.96799 -0.00002 -0.00068 0.00143 0.00075 1.96874 A11 1.86120 -0.00066 -0.00288 0.00122 -0.00166 1.85954 A12 1.88898 0.00076 0.00298 -0.00114 0.00185 1.89083 A13 1.88514 -0.00041 0.00170 -0.00450 -0.00281 1.88234 A14 1.98389 0.00115 -0.00160 0.00666 0.00507 1.98896 A15 1.93895 -0.00079 -0.00294 0.00229 -0.00066 1.93829 A16 1.91860 -0.00010 0.00300 -0.00351 -0.00051 1.91809 A17 1.88601 0.00014 0.00108 -0.00367 -0.00260 1.88341 A18 1.84923 -0.00001 -0.00114 0.00233 0.00121 1.85044 A19 1.90440 -0.00022 -0.00226 0.00269 0.00042 1.90483 A20 1.89748 0.00002 0.00073 -0.00056 0.00017 1.89765 A21 1.95831 0.00026 -0.00052 0.00180 0.00128 1.95959 A22 1.86727 0.00001 0.00035 -0.00113 -0.00078 1.86650 A23 1.91539 0.00003 0.00096 -0.00164 -0.00068 1.91471 A24 1.91863 -0.00011 0.00076 -0.00127 -0.00050 1.91813 A25 1.93338 0.00021 0.00015 0.00052 0.00068 1.93405 A26 1.93418 0.00014 0.00048 -0.00020 0.00027 1.93445 A27 1.93247 0.00006 -0.00174 0.00301 0.00127 1.93374 A28 1.88613 -0.00015 0.00046 -0.00114 -0.00068 1.88545 A29 1.89109 -0.00015 0.00053 -0.00149 -0.00096 1.89013 A30 1.88494 -0.00012 0.00017 -0.00085 -0.00069 1.88426 A31 1.91671 0.00038 -0.00065 0.00262 0.00197 1.91868 A32 1.94639 0.00031 -0.00010 0.00128 0.00119 1.94758 A33 1.91429 -0.00013 -0.00036 0.00005 -0.00031 1.91398 A34 1.90296 -0.00027 0.00013 -0.00071 -0.00058 1.90238 A35 1.88615 -0.00013 0.00104 -0.00227 -0.00123 1.88491 A36 1.89623 -0.00018 -0.00002 -0.00113 -0.00115 1.89507 A37 1.98024 0.00119 -0.00481 0.01077 0.00596 1.98620 A38 1.93081 -0.00472 -0.01088 0.00918 -0.00170 1.92911 A39 1.79412 -0.00159 -0.01088 0.01337 0.00249 1.79661 D1 0.92770 -0.00019 0.00143 -0.00030 0.00114 0.92884 D2 -3.10022 -0.00022 0.00217 -0.00107 0.00110 -3.09912 D3 -1.07300 0.00049 0.00561 -0.00269 0.00293 -1.07007 D4 -1.16493 -0.00020 0.00219 -0.00170 0.00050 -1.16443 D5 1.09034 -0.00023 0.00293 -0.00247 0.00046 1.09080 D6 3.11755 0.00048 0.00637 -0.00408 0.00229 3.11984 D7 3.03947 -0.00021 0.00163 -0.00091 0.00072 3.04019 D8 -0.98845 -0.00024 0.00237 -0.00168 0.00069 -0.98776 D9 1.03877 0.00047 0.00582 -0.00330 0.00251 1.04128 D10 -2.96599 0.00010 -0.00889 -0.03982 -0.04871 -3.01470 D11 1.18329 -0.00024 -0.01289 -0.03648 -0.04937 1.13392 D12 -0.90043 -0.00045 -0.00824 -0.04573 -0.05397 -0.95439 D13 1.06489 0.00027 -0.01087 -0.03683 -0.04770 1.01718 D14 -1.06903 -0.00007 -0.01487 -0.03349 -0.04836 -1.11739 D15 3.13044 -0.00028 -0.01022 -0.04274 -0.05296 3.07749 D16 -1.00593 -0.00023 -0.01229 -0.03703 -0.04933 -1.05526 D17 -3.13984 -0.00057 -0.01629 -0.03369 -0.04999 3.09336 D18 1.05963 -0.00077 -0.01164 -0.04295 -0.05458 1.00505 D19 -0.94107 0.00010 -0.00768 0.01419 0.00651 -0.93456 D20 -3.05253 -0.00002 -0.00734 0.01247 0.00513 -3.04740 D21 1.12928 0.00009 -0.00701 0.01303 0.00601 1.13529 D22 1.31824 0.00024 -0.00653 0.01259 0.00606 1.32430 D23 -0.79322 0.00012 -0.00619 0.01087 0.00468 -0.78854 D24 -2.89459 0.00024 -0.00586 0.01142 0.00556 -2.88903 D25 -2.91041 -0.00009 -0.00856 0.01421 0.00565 -2.90476 D26 1.26131 -0.00021 -0.00823 0.01249 0.00427 1.26558 D27 -0.84006 -0.00010 -0.00790 0.01305 0.00515 -0.83491 D28 -2.92964 -0.00052 -0.01453 -0.06302 -0.07756 -3.00720 D29 1.27117 -0.00054 -0.01277 -0.06416 -0.07693 1.19424 D30 -0.85059 -0.00057 -0.01196 -0.06593 -0.07789 -0.92848 D31 0.84164 0.00014 0.00357 -0.00040 0.00317 0.84480 D32 -1.18910 0.00024 0.00399 -0.00022 0.00377 -1.18533 D33 2.96821 0.00019 0.00287 0.00059 0.00345 2.97167 D34 -1.27367 -0.00005 0.00028 0.00339 0.00368 -1.27000 D35 2.97878 0.00005 0.00071 0.00357 0.00428 2.98306 D36 0.85290 0.00000 -0.00042 0.00438 0.00396 0.85686 D37 2.97574 -0.00016 -0.00187 0.00819 0.00633 2.98206 D38 0.94500 -0.00005 -0.00144 0.00837 0.00693 0.95193 D39 -1.18087 -0.00010 -0.00257 0.00918 0.00661 -1.17426 D40 -1.60900 0.00069 -0.00091 0.00840 0.00748 -1.60151 D41 0.45604 -0.00018 0.00012 0.00199 0.00210 0.45814 D42 2.51168 -0.00024 0.00355 -0.00271 0.00085 2.51253 D43 1.01135 0.00009 0.00266 -0.00297 -0.00031 1.01104 D44 -1.08203 0.00005 0.00166 -0.00175 -0.00009 -1.08212 D45 3.10985 0.00007 0.00228 -0.00252 -0.00023 3.10961 D46 3.13164 0.00000 0.00010 0.00051 0.00061 3.13226 D47 1.03826 -0.00004 -0.00089 0.00173 0.00084 1.03910 D48 -1.05305 -0.00002 -0.00027 0.00096 0.00069 -1.05236 D49 -1.10240 -0.00004 0.00155 -0.00259 -0.00103 -1.10343 D50 3.08740 -0.00008 0.00056 -0.00136 -0.00081 3.08659 D51 0.99609 -0.00006 0.00118 -0.00213 -0.00096 0.99514 D52 1.63747 -0.00172 -0.08036 -0.01920 -0.09956 1.53791 Item Value Threshold Converged? Maximum Force 0.004720 0.000450 NO RMS Force 0.000728 0.000300 NO Maximum Displacement 0.258724 0.001800 NO RMS Displacement 0.049035 0.001200 NO Predicted change in Energy=-2.240595D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.700475 -0.150338 2.295356 2 6 0 -0.944969 -0.988338 1.647326 3 1 0 -0.268143 -1.808933 1.875430 4 1 0 -1.961102 -1.317453 1.855918 5 6 0 -0.813062 -0.600997 0.187803 6 6 0 0.559068 0.011136 -0.156422 7 1 0 0.514687 0.374963 -1.184619 8 6 0 1.725838 -0.956862 0.001448 9 1 0 1.481374 -1.894682 -0.495119 10 1 0 1.853200 -1.182126 1.061521 11 6 0 3.021278 -0.396864 -0.568492 12 1 0 3.277779 0.546076 -0.091017 13 1 0 2.928284 -0.218231 -1.639716 14 1 0 3.843993 -1.092845 -0.414429 15 6 0 -1.204166 -1.730511 -0.746815 16 1 0 -0.644147 -2.628475 -0.497671 17 1 0 -1.016010 -1.473054 -1.785985 18 1 0 -2.263654 -1.951812 -0.630669 19 8 0 -1.809345 0.488625 0.045436 20 8 0 -1.987751 0.878133 -1.178940 21 8 0 0.850753 1.118471 0.687208 22 8 0 0.406196 2.326653 0.093332 23 1 0 -0.504403 2.394310 0.398092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087182 0.000000 3 H 1.764705 1.087888 0.000000 4 H 1.773257 1.088279 1.762964 0.000000 5 C 2.158135 1.515797 2.145724 2.148002 0.000000 6 C 2.761112 2.552369 2.850501 3.487968 1.541408 7 H 3.723276 3.465415 3.840069 4.270676 2.144518 8 C 3.435039 3.137374 2.865972 4.142778 2.570482 9 H 3.948411 3.361349 2.947485 4.208469 2.721110 10 H 3.017977 2.865392 2.356996 3.898496 2.865317 11 C 4.702536 4.581572 4.334395 5.616881 3.913542 12 H 4.691085 4.817454 4.688981 5.891449 4.257757 13 H 5.353250 5.138073 5.010363 6.110142 4.181387 14 H 5.374332 5.214970 4.760872 6.237311 4.721520 15 C 3.464888 2.519903 2.785401 2.741858 1.517325 16 H 3.734345 2.716902 2.538630 2.998755 2.146876 17 H 4.301916 3.468086 3.752077 3.765749 2.167374 18 H 3.774977 2.802939 3.206714 2.584002 2.144485 19 O 2.588436 2.344059 3.317070 2.561794 1.483281 20 O 3.845200 3.543852 4.416622 3.745888 2.331460 21 O 2.569499 2.930033 3.351641 3.899505 2.444229 22 O 3.494154 3.902526 4.553424 4.689383 3.172798 23 H 3.180140 3.632767 4.461569 4.245517 3.018502 6 7 8 9 10 6 C 0.000000 7 H 1.091571 0.000000 8 C 1.524236 2.155783 0.000000 9 H 2.144180 2.561480 1.088965 0.000000 10 H 2.140569 3.043236 1.091202 1.751890 0.000000 11 C 2.529573 2.694128 1.522036 2.149452 2.153598 12 H 2.771611 2.976562 2.162382 3.057396 2.518820 13 H 2.804630 2.526745 2.164456 2.492817 3.062937 14 H 3.475064 3.719130 2.162874 2.496281 2.479850 15 C 2.547723 2.753025 3.121434 2.702300 3.594202 16 H 2.920912 3.291722 2.942828 2.248622 3.280206 17 H 2.709090 2.473832 3.313473 2.842716 4.052814 18 H 3.470712 3.666050 4.159993 3.747916 4.517124 19 O 2.424485 2.631935 3.819540 4.098925 4.151876 20 O 2.878109 2.552530 4.307118 4.493433 4.900738 21 O 1.422316 2.041931 2.354369 3.297677 2.537274 22 O 2.333958 2.335385 3.539967 4.395673 3.916980 23 H 2.667953 2.760668 4.044955 4.810051 4.334666 11 12 13 14 15 11 C 0.000000 12 H 1.087617 0.000000 13 H 1.089991 1.762039 0.000000 14 H 1.088570 1.763875 1.762045 0.000000 15 C 4.434499 5.069590 4.490145 5.099118 0.000000 16 H 4.291904 5.062080 4.458229 4.744311 1.087214 17 H 4.352031 5.038495 4.141670 5.064124 1.086996 18 H 5.509286 6.102307 5.565941 6.171542 1.088568 19 O 4.949335 5.089278 5.077845 5.888357 2.432790 20 O 5.204674 5.386988 5.057837 6.203101 2.757854 21 O 2.929881 2.612226 3.393742 3.881109 3.794181 22 O 3.833302 3.383847 3.980052 4.875369 4.445187 23 H 4.599496 4.237936 4.770888 5.632849 4.337583 16 17 18 19 20 16 H 0.000000 17 H 1.770038 0.000000 18 H 1.760217 1.766516 0.000000 19 O 3.371790 2.798512 2.572790 0.000000 20 O 3.816503 2.615504 2.895740 1.297168 0.000000 21 O 4.204554 4.039492 4.567600 2.807971 3.405492 22 O 5.099588 4.471273 5.094854 2.879108 3.073739 23 H 5.103949 4.470844 4.800218 2.336424 2.643132 21 22 23 21 O 0.000000 22 O 1.417752 0.000000 23 H 1.883561 0.962626 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 1 0 -0.719898 -0.210326 2.284388 2 6 0 -0.958222 -1.032272 1.613888 3 1 0 -0.281478 -1.857157 1.826217 4 1 0 -1.975181 -1.368238 1.806952 5 6 0 -0.816729 -0.608321 0.165480 6 6 0 0.556643 0.014576 -0.153562 7 1 0 0.518847 0.403929 -1.172632 8 6 0 1.724092 -0.955073 -0.011643 9 1 0 1.484916 -1.880595 -0.533226 10 1 0 1.844380 -1.206562 1.043348 11 6 0 3.022470 -0.378780 -0.558172 12 1 0 3.273809 0.552360 -0.055460 13 1 0 2.936716 -0.173568 -1.625230 14 1 0 3.845387 -1.076989 -0.415706 15 6 0 -1.199082 -1.714772 -0.799842 16 1 0 -0.639146 -2.617728 -0.569246 17 1 0 -1.004070 -1.431083 -1.830886 18 1 0 -2.258946 -1.940720 -0.696807 19 8 0 -1.814035 0.482816 0.043312 20 8 0 -1.984514 0.902520 -1.172183 21 8 0 0.840265 1.100960 0.719541 22 8 0 0.397640 2.322856 0.152907 23 1 0 -0.515218 2.381313 0.452775 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6140377 1.0938203 0.8655219 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 619.0668674025 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 619.0506031622 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.63D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p32.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999706 -0.023195 0.002566 -0.006565 Ang= -2.78 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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(UwB97XD) = -537.182970023 A.U. after 16 cycles NFock= 16 Conv=0.78D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000101011 0.000535032 0.000315490 2 6 -0.000029910 0.000219985 -0.000276824 3 1 0.000272487 -0.000417891 -0.000075430 4 1 -0.000547421 -0.000063300 0.000235308 5 6 0.000513836 0.000514826 0.000022743 6 6 -0.000024432 0.000363802 -0.001301131 7 1 -0.000093520 0.000120764 -0.000505567 8 6 -0.000281575 0.000387290 0.000535792 9 1 -0.000615470 -0.000695638 -0.000311331 10 1 0.000103522 -0.000167033 0.000502724 11 6 -0.000228089 0.000220342 -0.000115053 12 1 0.000140159 0.000429337 0.000194931 13 1 0.000031086 0.000121885 -0.000560404 14 1 0.000311178 -0.000430659 0.000129514 15 6 0.000236853 0.000218180 -0.000007096 16 1 0.000501840 -0.000550075 -0.000024978 17 1 0.000074727 0.000270003 -0.000635085 18 1 -0.000521672 -0.000054726 0.000116142 19 8 -0.000043158 -0.000304435 0.003261437 20 8 -0.000470123 -0.000450999 -0.002960985 21 8 0.000137963 -0.000822993 0.002097784 22 8 0.001876293 0.000896556 -0.001517975 23 1 -0.001445585 -0.000340251 0.000879994 ------------------------------------------------------------------- Cartesian Forces: Max 0.003261437 RMS 0.000785559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002724398 RMS 0.000543007 Search for a local minimum. Step number 4 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.59D-05 DEPred=-2.24D-04 R= 3.39D-01 Trust test= 3.39D-01 RLast= 2.27D-01 DXMaxT set to 4.63D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00252 0.00290 0.00323 0.00402 0.00420 Eigenvalues --- 0.00630 0.01055 0.01320 0.03540 0.03576 Eigenvalues --- 0.04042 0.04808 0.05159 0.05523 0.05531 Eigenvalues --- 0.05540 0.05613 0.05758 0.05793 0.06207 Eigenvalues --- 0.07145 0.07700 0.08275 0.12166 0.14924 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16010 0.16026 0.16237 0.16593 Eigenvalues --- 0.16924 0.17492 0.20415 0.21449 0.21968 Eigenvalues --- 0.26879 0.27705 0.29068 0.29305 0.29776 Eigenvalues --- 0.30830 0.33439 0.33967 0.34042 0.34127 Eigenvalues --- 0.34168 0.34182 0.34240 0.34260 0.34325 Eigenvalues --- 0.34347 0.34410 0.34461 0.35448 0.36855 Eigenvalues --- 0.40318 0.52197 0.57403 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-7.51569192D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.56249 0.43751 Iteration 1 RMS(Cart)= 0.02536285 RMS(Int)= 0.00036225 Iteration 2 RMS(Cart)= 0.00038038 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05448 0.00062 -0.00031 0.00154 0.00123 2.05571 R2 2.05581 0.00047 -0.00023 0.00143 0.00120 2.05701 R3 2.05655 0.00058 -0.00034 0.00156 0.00121 2.05776 R4 2.86444 0.00014 -0.00147 0.00245 0.00099 2.86543 R5 2.91284 -0.00005 -0.00165 0.00179 0.00014 2.91298 R6 2.86733 0.00035 -0.00189 0.00313 0.00125 2.86857 R7 2.80300 -0.00024 0.00061 0.00137 0.00198 2.80497 R8 2.06277 0.00052 -0.00049 0.00154 0.00105 2.06382 R9 2.88039 -0.00029 -0.00137 0.00189 0.00052 2.88091 R10 2.68779 0.00077 0.00059 0.00110 0.00169 2.68948 R11 2.05785 0.00088 -0.00006 0.00160 0.00154 2.05939 R12 2.06207 0.00054 -0.00041 0.00165 0.00124 2.06331 R13 2.87623 0.00047 -0.00102 0.00264 0.00162 2.87785 R14 2.05530 0.00049 -0.00037 0.00151 0.00113 2.05643 R15 2.05978 0.00057 -0.00039 0.00166 0.00128 2.06106 R16 2.05710 0.00053 -0.00034 0.00161 0.00127 2.05837 R17 2.05454 0.00071 -0.00021 0.00165 0.00144 2.05598 R18 2.05413 0.00068 -0.00031 0.00155 0.00123 2.05536 R19 2.05710 0.00053 -0.00029 0.00143 0.00114 2.05824 R20 2.45129 0.00272 0.00083 0.00313 0.00396 2.45525 R21 2.67916 0.00061 0.00170 0.00178 0.00348 2.68264 R22 1.81910 0.00162 -0.00026 0.00274 0.00248 1.82158 A1 1.89286 0.00016 0.00038 -0.00027 0.00011 1.89296 A2 1.90586 -0.00007 0.00049 -0.00086 -0.00037 1.90550 A3 1.93628 -0.00010 -0.00058 0.00061 0.00003 1.93631 A4 1.88872 0.00004 0.00041 -0.00014 0.00028 1.88900 A5 1.91825 -0.00022 -0.00058 0.00013 -0.00045 1.91780 A6 1.92100 0.00019 -0.00008 0.00049 0.00041 1.92141 A7 1.97575 -0.00044 0.00003 -0.00049 -0.00046 1.97529 A8 1.96107 0.00073 0.00050 0.00053 0.00103 1.96210 A9 1.79434 -0.00014 -0.00014 -0.00026 -0.00041 1.79393 A10 1.96874 -0.00045 -0.00033 -0.00079 -0.00111 1.96763 A11 1.85954 0.00092 0.00073 0.00036 0.00109 1.86063 A12 1.89083 -0.00058 -0.00081 0.00078 -0.00003 1.89080 A13 1.88234 0.00038 0.00123 0.00017 0.00140 1.88373 A14 1.98896 -0.00125 -0.00222 -0.00017 -0.00239 1.98657 A15 1.93829 0.00056 0.00029 -0.00120 -0.00091 1.93737 A16 1.91809 0.00030 0.00022 0.00091 0.00113 1.91922 A17 1.88341 0.00018 0.00114 0.00135 0.00249 1.88590 A18 1.85044 -0.00012 -0.00053 -0.00095 -0.00148 1.84896 A19 1.90483 -0.00030 -0.00018 -0.00166 -0.00185 1.90298 A20 1.89765 0.00013 -0.00007 0.00085 0.00077 1.89842 A21 1.95959 -0.00008 -0.00056 0.00059 0.00003 1.95962 A22 1.86650 -0.00003 0.00034 -0.00048 -0.00014 1.86636 A23 1.91471 0.00026 0.00030 0.00036 0.00065 1.91537 A24 1.91813 0.00002 0.00022 0.00029 0.00051 1.91864 A25 1.93405 0.00006 -0.00030 0.00064 0.00035 1.93440 A26 1.93445 0.00015 -0.00012 0.00073 0.00061 1.93507 A27 1.93374 -0.00024 -0.00055 -0.00041 -0.00096 1.93278 A28 1.88545 -0.00007 0.00030 -0.00027 0.00003 1.88548 A29 1.89013 0.00006 0.00042 -0.00036 0.00006 1.89019 A30 1.88426 0.00003 0.00030 -0.00039 -0.00009 1.88417 A31 1.91868 0.00014 -0.00086 0.00130 0.00044 1.91912 A32 1.94758 -0.00016 -0.00052 0.00038 -0.00014 1.94744 A33 1.91398 -0.00009 0.00013 -0.00038 -0.00025 1.91373 A34 1.90238 -0.00003 0.00026 -0.00049 -0.00023 1.90215 A35 1.88491 0.00007 0.00054 -0.00006 0.00048 1.88540 A36 1.89507 0.00007 0.00050 -0.00080 -0.00030 1.89478 A37 1.98620 -0.00223 -0.00261 -0.00062 -0.00323 1.98297 A38 1.92911 -0.00020 0.00074 -0.00519 -0.00445 1.92467 A39 1.79661 -0.00106 -0.00109 -0.00447 -0.00556 1.79105 D1 0.92884 0.00036 -0.00050 -0.00157 -0.00207 0.92677 D2 -3.09912 -0.00001 -0.00048 -0.00263 -0.00311 -3.10223 D3 -1.07007 -0.00044 -0.00128 -0.00162 -0.00291 -1.07298 D4 -1.16443 0.00036 -0.00022 -0.00171 -0.00192 -1.16635 D5 1.09080 -0.00001 -0.00020 -0.00277 -0.00297 1.08783 D6 3.11984 -0.00044 -0.00100 -0.00176 -0.00277 3.11708 D7 3.04019 0.00033 -0.00032 -0.00192 -0.00224 3.03796 D8 -0.98776 -0.00004 -0.00030 -0.00298 -0.00328 -0.99104 D9 1.04128 -0.00047 -0.00110 -0.00198 -0.00308 1.03820 D10 -3.01470 0.00001 0.02131 0.00953 0.03085 -2.98385 D11 1.13392 0.00018 0.02160 0.00836 0.02996 1.16388 D12 -0.95439 0.00079 0.02361 0.01059 0.03420 -0.92020 D13 1.01718 -0.00022 0.02087 0.00992 0.03080 1.04798 D14 -1.11739 -0.00005 0.02116 0.00875 0.02991 -1.08748 D15 3.07749 0.00055 0.02317 0.01098 0.03415 3.11163 D16 -1.05526 0.00016 0.02158 0.00919 0.03077 -1.02449 D17 3.09336 0.00033 0.02187 0.00801 0.02988 3.12324 D18 1.00505 0.00093 0.02388 0.01024 0.03412 1.03917 D19 -0.93456 -0.00004 -0.00285 0.00036 -0.00249 -0.93705 D20 -3.04740 0.00000 -0.00224 -0.00017 -0.00241 -3.04981 D21 1.13529 0.00007 -0.00263 0.00085 -0.00178 1.13351 D22 1.32430 -0.00040 -0.00265 -0.00054 -0.00320 1.32111 D23 -0.78854 -0.00036 -0.00205 -0.00107 -0.00312 -0.79166 D24 -2.88903 -0.00029 -0.00243 -0.00006 -0.00249 -2.89152 D25 -2.90476 0.00009 -0.00247 -0.00006 -0.00253 -2.90729 D26 1.26558 0.00013 -0.00187 -0.00059 -0.00245 1.26313 D27 -0.83491 0.00020 -0.00225 0.00043 -0.00183 -0.83674 D28 -3.00720 0.00050 0.03393 0.02072 0.05465 -2.95255 D29 1.19424 0.00067 0.03366 0.02124 0.05490 1.24914 D30 -0.92848 0.00101 0.03408 0.02153 0.05561 -0.87286 D31 0.84480 -0.00013 -0.00139 -0.00297 -0.00435 0.84045 D32 -1.18533 0.00000 -0.00165 -0.00195 -0.00360 -1.18893 D33 2.97167 -0.00007 -0.00151 -0.00329 -0.00480 2.96687 D34 -1.27000 0.00002 -0.00161 -0.00374 -0.00535 -1.27534 D35 2.98306 0.00015 -0.00187 -0.00272 -0.00459 2.97846 D36 0.85686 0.00008 -0.00173 -0.00406 -0.00579 0.85108 D37 2.98206 -0.00029 -0.00277 -0.00526 -0.00803 2.97404 D38 0.95193 -0.00015 -0.00303 -0.00424 -0.00728 0.94466 D39 -1.17426 -0.00022 -0.00289 -0.00558 -0.00847 -1.18273 D40 -1.60151 -0.00098 -0.00327 -0.00436 -0.00764 -1.60915 D41 0.45814 -0.00009 -0.00092 -0.00403 -0.00495 0.45319 D42 2.51253 0.00029 -0.00037 -0.00280 -0.00317 2.50936 D43 1.01104 0.00016 0.00014 0.00106 0.00120 1.01224 D44 -1.08212 0.00010 0.00004 0.00049 0.00053 -1.08159 D45 3.10961 0.00012 0.00010 0.00077 0.00087 3.11048 D46 3.13226 -0.00009 -0.00027 -0.00041 -0.00068 3.13158 D47 1.03910 -0.00015 -0.00037 -0.00098 -0.00135 1.03775 D48 -1.05236 -0.00013 -0.00030 -0.00070 -0.00101 -1.05336 D49 -1.10343 0.00003 0.00045 -0.00061 -0.00015 -1.10359 D50 3.08659 -0.00003 0.00035 -0.00118 -0.00082 3.08577 D51 0.99514 -0.00001 0.00042 -0.00090 -0.00048 0.99465 D52 1.53791 0.00016 0.04356 -0.05581 -0.01225 1.52566 Item Value Threshold Converged? Maximum Force 0.002724 0.000450 NO RMS Force 0.000543 0.000300 NO Maximum Displacement 0.112006 0.001800 NO RMS Displacement 0.025305 0.001200 NO Predicted change in Energy=-1.375655D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.718770 -0.122569 2.290733 2 6 0 -0.956525 -0.967998 1.648781 3 1 0 -0.279930 -1.785599 1.890917 4 1 0 -1.974532 -1.296568 1.852388 5 6 0 -0.812283 -0.595271 0.186081 6 6 0 0.561182 0.017980 -0.151095 7 1 0 0.516923 0.400272 -1.173168 8 6 0 1.722980 -0.959080 -0.010688 9 1 0 1.468793 -1.888891 -0.519080 10 1 0 1.853727 -1.199952 1.046212 11 6 0 3.019938 -0.399497 -0.579874 12 1 0 3.285420 0.535756 -0.090961 13 1 0 2.923581 -0.206081 -1.648920 14 1 0 3.838761 -1.103769 -0.438529 15 6 0 -1.189293 -1.735863 -0.741921 16 1 0 -0.625805 -2.629065 -0.480462 17 1 0 -0.994053 -1.486266 -1.782383 18 1 0 -2.249118 -1.961938 -0.632572 19 8 0 -1.812578 0.489228 0.023286 20 8 0 -2.025978 0.818862 -1.215217 21 8 0 0.859860 1.107323 0.714732 22 8 0 0.424111 2.328652 0.137047 23 1 0 -0.491186 2.387179 0.433669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087833 0.000000 3 H 1.765815 1.088523 0.000000 4 H 1.774079 1.088922 1.764174 0.000000 5 C 2.159109 1.516318 2.146334 2.149236 0.000000 6 C 2.760535 2.552477 2.851347 3.488814 1.541483 7 H 3.714688 3.465055 3.847288 4.270901 2.146032 8 C 3.458097 3.151772 2.882860 4.154100 2.568781 9 H 3.974969 3.380804 2.979394 4.222700 2.715514 10 H 3.054068 2.883472 2.368333 3.913415 2.865847 11 C 4.721760 4.593730 4.349163 5.627199 3.912919 12 H 4.705252 4.825150 4.693426 5.899246 4.259947 13 H 5.366056 5.148842 5.028698 6.118809 4.180357 14 H 5.402103 5.231641 4.780672 6.251387 4.720267 15 C 3.467146 2.521756 2.785902 2.745909 1.517984 16 H 3.737738 2.720697 2.540571 3.006127 2.148342 17 H 4.304152 3.470287 3.754025 3.769467 2.168355 18 H 3.777691 2.804154 3.205743 2.587110 2.145335 19 O 2.590757 2.344902 3.318418 2.561427 1.484328 20 O 3.858337 3.541056 4.413612 3.726645 2.331622 21 O 2.547251 2.911814 3.324384 3.886737 2.444250 22 O 3.457314 3.880644 4.527560 4.673125 3.174964 23 H 3.130385 3.598645 4.424960 4.216997 3.009885 6 7 8 9 10 6 C 0.000000 7 H 1.092126 0.000000 8 C 1.524512 2.157261 0.000000 9 H 2.143672 2.564012 1.089781 0.000000 10 H 2.141863 3.045227 1.091857 1.752984 0.000000 11 C 2.530538 2.693829 1.522894 2.151289 2.155211 12 H 2.773658 2.975584 2.163838 3.059793 2.521029 13 H 2.806174 2.527055 2.166161 2.494954 3.065306 14 H 3.476128 3.719737 2.163448 2.497929 2.480739 15 C 2.547392 2.767711 3.101521 2.671797 3.569957 16 H 2.919635 3.310975 2.919988 2.221866 3.243636 17 H 2.709726 2.492633 3.286198 2.797079 4.024025 18 H 3.471265 3.677399 4.143673 3.720360 4.498030 19 O 2.426359 2.620303 3.820854 4.088644 4.164313 20 O 2.909839 2.577466 4.320493 4.475484 4.923595 21 O 1.423212 2.044918 2.353983 3.297028 2.534003 22 O 2.332599 2.333222 3.538089 4.394261 3.914260 23 H 2.657542 2.746999 4.037008 4.799377 4.329126 11 12 13 14 15 11 C 0.000000 12 H 1.088216 0.000000 13 H 1.090666 1.763090 0.000000 14 H 1.089242 1.764945 1.763078 0.000000 15 C 4.419249 5.060342 4.480917 5.076703 0.000000 16 H 4.274611 5.046333 4.453570 4.718117 1.087975 17 H 4.328882 5.026268 4.123657 5.030739 1.087648 18 H 5.496085 6.096140 5.556331 6.151128 1.089172 19 O 4.950439 5.099490 5.070595 5.889698 2.434144 20 O 5.229659 5.436456 5.073140 6.220524 2.729591 21 O 2.934698 2.619002 3.401592 3.884944 3.795336 22 O 3.833418 3.384310 3.982700 4.875719 4.460487 23 H 4.595740 4.238603 4.766845 5.629910 4.343828 16 17 18 19 20 16 H 0.000000 17 H 1.771043 0.000000 18 H 1.761631 1.767347 0.000000 19 O 3.374307 2.798750 2.574671 0.000000 20 O 3.793224 2.588467 2.849932 1.299264 0.000000 21 O 4.194793 4.049603 4.571797 2.828792 3.483673 22 O 5.105154 4.499889 5.113475 2.898137 3.179783 23 H 5.100633 4.490806 4.810614 2.348767 2.744819 21 22 23 21 O 0.000000 22 O 1.419592 0.000000 23 H 1.882114 0.963939 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 1 0 -0.725628 -0.111479 2.288068 2 6 0 -0.967603 -0.956414 1.647043 3 1 0 -0.296518 -1.777838 1.891563 4 1 0 -1.987971 -1.278309 1.849487 5 6 0 -0.818647 -0.586885 0.184004 6 6 0 0.559167 0.017260 -0.151866 7 1 0 0.518965 0.398219 -1.174604 8 6 0 1.714616 -0.966806 -0.008029 9 1 0 1.455463 -1.895809 -0.515391 10 1 0 1.842129 -1.206833 1.049458 11 6 0 3.015968 -0.416214 -0.575952 12 1 0 3.286480 0.518129 -0.088058 13 1 0 2.922568 -0.223876 -1.645454 14 1 0 3.830148 -1.125357 -0.432165 15 6 0 -1.201249 -1.726556 -0.742841 16 1 0 -0.643772 -2.622844 -0.479066 17 1 0 -1.002754 -1.479812 -1.783367 18 1 0 -2.262640 -1.945845 -0.634883 19 8 0 -1.811889 0.503575 0.017877 20 8 0 -2.021203 0.832593 -1.221487 21 8 0 0.863220 1.106074 0.712754 22 8 0 0.436044 2.329190 0.132453 23 1 0 -0.479354 2.393888 0.427479 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6132659 1.0821484 0.8646245 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 618.1823155360 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 618.1660367708 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.62D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p32.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999906 0.013193 -0.001710 0.003183 Ang= 1.57 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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(UwB97XD) = -537.183096398 A.U. after 15 cycles NFock= 15 Conv=0.88D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000014604 0.000100339 0.000045535 2 6 0.000066688 0.000064614 -0.000074115 3 1 0.000112563 -0.000062861 -0.000059418 4 1 -0.000116151 -0.000009985 0.000012811 5 6 -0.000316326 0.000109919 -0.000012099 6 6 0.000269332 0.000010647 -0.000067377 7 1 -0.000054606 0.000025466 -0.000152538 8 6 -0.000100995 -0.000087541 0.000014888 9 1 -0.000083870 -0.000130013 -0.000064243 10 1 -0.000024135 -0.000013675 0.000111086 11 6 -0.000185043 0.000086287 0.000005539 12 1 0.000027937 0.000099161 0.000055429 13 1 -0.000005002 0.000017541 -0.000103462 14 1 0.000027523 -0.000096220 0.000048241 15 6 0.000200796 -0.000074076 -0.000017614 16 1 0.000091808 -0.000056758 0.000038203 17 1 0.000007539 0.000025258 -0.000094479 18 1 -0.000110558 0.000048456 0.000009958 19 8 0.000432819 -0.000057538 0.000804946 20 8 0.000104047 0.000064331 -0.000542423 21 8 -0.000120407 -0.000089244 0.000077667 22 8 0.000260325 -0.000031320 -0.000259321 23 1 -0.000498889 0.000057213 0.000222787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000804946 RMS 0.000174969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000546012 RMS 0.000146647 Search for a local minimum. Step number 5 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.26D-04 DEPred=-1.38D-04 R= 9.19D-01 TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 7.7836D-01 4.1332D-01 Trust test= 9.19D-01 RLast= 1.38D-01 DXMaxT set to 4.63D-01 ITU= 1 0 0 1 0 Eigenvalues --- 0.00251 0.00291 0.00323 0.00406 0.00420 Eigenvalues --- 0.00697 0.01160 0.01454 0.03543 0.03688 Eigenvalues --- 0.04055 0.04812 0.05105 0.05520 0.05534 Eigenvalues --- 0.05539 0.05614 0.05759 0.05784 0.06208 Eigenvalues --- 0.07314 0.07993 0.08277 0.12159 0.15725 Eigenvalues --- 0.15968 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16057 0.16306 0.16565 Eigenvalues --- 0.16861 0.18325 0.20512 0.21961 0.24167 Eigenvalues --- 0.27244 0.27757 0.29053 0.29338 0.29762 Eigenvalues --- 0.30432 0.32924 0.33971 0.34038 0.34073 Eigenvalues --- 0.34132 0.34181 0.34241 0.34269 0.34327 Eigenvalues --- 0.34348 0.34407 0.34456 0.35332 0.37943 Eigenvalues --- 0.40751 0.51018 0.58128 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-5.87232260D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.88832 0.06905 0.04263 Iteration 1 RMS(Cart)= 0.00565650 RMS(Int)= 0.00003209 Iteration 2 RMS(Cart)= 0.00003221 RMS(Int)= 0.00000058 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05571 0.00011 -0.00017 0.00072 0.00055 2.05626 R2 2.05701 0.00010 -0.00016 0.00066 0.00051 2.05752 R3 2.05776 0.00011 -0.00017 0.00073 0.00056 2.05832 R4 2.86543 -0.00010 -0.00025 0.00028 0.00002 2.86545 R5 2.91298 -0.00047 -0.00018 -0.00105 -0.00123 2.91175 R6 2.86857 0.00004 -0.00032 0.00084 0.00052 2.86909 R7 2.80497 -0.00039 -0.00016 -0.00066 -0.00083 2.80415 R8 2.06382 0.00015 -0.00017 0.00081 0.00064 2.06446 R9 2.88091 -0.00018 -0.00019 -0.00014 -0.00034 2.88057 R10 2.68948 -0.00010 -0.00013 0.00021 0.00008 2.68956 R11 2.05939 0.00016 -0.00018 0.00091 0.00074 2.06012 R12 2.06331 0.00011 -0.00018 0.00073 0.00055 2.06386 R13 2.87785 -0.00008 -0.00028 0.00046 0.00018 2.87804 R14 2.05643 0.00012 -0.00016 0.00071 0.00055 2.05698 R15 2.06106 0.00010 -0.00018 0.00073 0.00055 2.06161 R16 2.05837 0.00009 -0.00017 0.00068 0.00050 2.05887 R17 2.05598 0.00010 -0.00018 0.00075 0.00057 2.05654 R18 2.05536 0.00010 -0.00017 0.00070 0.00053 2.05589 R19 2.05824 0.00010 -0.00016 0.00066 0.00050 2.05874 R20 2.45525 0.00052 -0.00036 0.00175 0.00139 2.45665 R21 2.68264 0.00011 -0.00022 0.00088 0.00066 2.68330 R22 1.82158 0.00055 -0.00030 0.00170 0.00140 1.82298 A1 1.89296 0.00006 0.00002 0.00020 0.00023 1.89319 A2 1.90550 0.00001 0.00009 -0.00015 -0.00006 1.90544 A3 1.93631 -0.00001 -0.00006 -0.00001 -0.00007 1.93623 A4 1.88900 0.00007 0.00001 0.00043 0.00044 1.88944 A5 1.91780 -0.00013 -0.00001 -0.00074 -0.00074 1.91706 A6 1.92141 0.00001 -0.00005 0.00028 0.00022 1.92163 A7 1.97529 0.00006 0.00005 -0.00039 -0.00034 1.97495 A8 1.96210 -0.00001 -0.00007 0.00103 0.00097 1.96307 A9 1.79393 0.00002 0.00003 0.00036 0.00039 1.79432 A10 1.96763 -0.00004 0.00009 -0.00078 -0.00069 1.96694 A11 1.86063 -0.00024 -0.00005 -0.00193 -0.00198 1.85865 A12 1.89080 0.00021 -0.00008 0.00177 0.00169 1.89249 A13 1.88373 0.00005 -0.00004 -0.00008 -0.00011 1.88362 A14 1.98657 -0.00010 0.00005 -0.00118 -0.00113 1.98544 A15 1.93737 -0.00035 0.00013 -0.00249 -0.00236 1.93502 A16 1.91922 0.00004 -0.00010 0.00153 0.00142 1.92064 A17 1.88590 0.00000 -0.00017 0.00112 0.00095 1.88686 A18 1.84896 0.00036 0.00011 0.00124 0.00135 1.85032 A19 1.90298 0.00003 0.00019 -0.00061 -0.00042 1.90255 A20 1.89842 0.00003 -0.00009 0.00008 -0.00001 1.89841 A21 1.95962 -0.00017 -0.00006 -0.00062 -0.00068 1.95894 A22 1.86636 -0.00003 0.00005 0.00002 0.00006 1.86642 A23 1.91537 0.00009 -0.00004 0.00076 0.00072 1.91608 A24 1.91864 0.00006 -0.00004 0.00039 0.00035 1.91899 A25 1.93440 0.00001 -0.00007 0.00025 0.00018 1.93458 A26 1.93507 0.00002 -0.00008 0.00041 0.00033 1.93540 A27 1.93278 -0.00010 0.00005 -0.00080 -0.00074 1.93203 A28 1.88548 0.00000 0.00003 0.00007 0.00010 1.88558 A29 1.89019 0.00003 0.00003 0.00001 0.00005 1.89024 A30 1.88417 0.00003 0.00004 0.00006 0.00010 1.88427 A31 1.91912 -0.00004 -0.00013 0.00017 0.00004 1.91916 A32 1.94744 0.00002 -0.00004 0.00003 0.00000 1.94744 A33 1.91373 -0.00007 0.00004 -0.00045 -0.00041 1.91333 A34 1.90215 0.00002 0.00005 -0.00003 0.00002 1.90216 A35 1.88540 0.00007 0.00000 0.00054 0.00054 1.88593 A36 1.89478 0.00001 0.00008 -0.00024 -0.00016 1.89462 A37 1.98297 -0.00046 0.00011 -0.00223 -0.00213 1.98084 A38 1.92467 -0.00024 0.00057 -0.00197 -0.00140 1.92326 A39 1.79105 -0.00001 0.00051 -0.00148 -0.00096 1.79009 D1 0.92677 -0.00008 0.00018 -0.00112 -0.00094 0.92584 D2 -3.10223 -0.00010 0.00030 -0.00164 -0.00134 -3.10357 D3 -1.07298 0.00016 0.00020 0.00111 0.00131 -1.07167 D4 -1.16635 -0.00006 0.00019 -0.00089 -0.00069 -1.16705 D5 1.08783 -0.00008 0.00031 -0.00141 -0.00110 1.08673 D6 3.11708 0.00018 0.00021 0.00134 0.00156 3.11863 D7 3.03796 -0.00008 0.00022 -0.00113 -0.00091 3.03705 D8 -0.99104 -0.00009 0.00034 -0.00165 -0.00131 -0.99236 D9 1.03820 0.00017 0.00024 0.00110 0.00134 1.03954 D10 -2.98385 0.00006 -0.00137 0.00102 -0.00035 -2.98420 D11 1.16388 0.00004 -0.00124 -0.00009 -0.00134 1.16255 D12 -0.92020 -0.00011 -0.00152 0.00091 -0.00061 -0.92080 D13 1.04798 0.00006 -0.00141 0.00061 -0.00079 1.04719 D14 -1.08748 0.00004 -0.00128 -0.00050 -0.00178 -1.08925 D15 3.11163 -0.00011 -0.00156 0.00051 -0.00105 3.11058 D16 -1.02449 -0.00002 -0.00133 0.00013 -0.00120 -1.02569 D17 3.12324 -0.00004 -0.00121 -0.00099 -0.00219 3.12105 D18 1.03917 -0.00019 -0.00148 0.00002 -0.00146 1.03770 D19 -0.93705 0.00003 0.00000 0.00042 0.00042 -0.93663 D20 -3.04981 0.00003 0.00005 0.00032 0.00037 -3.04944 D21 1.13351 0.00005 -0.00006 0.00091 0.00085 1.13436 D22 1.32111 0.00007 0.00010 0.00009 0.00019 1.32130 D23 -0.79166 0.00007 0.00015 0.00000 0.00015 -0.79151 D24 -2.89152 0.00009 0.00004 0.00058 0.00062 -2.89090 D25 -2.90729 -0.00012 0.00004 -0.00161 -0.00157 -2.90886 D26 1.26313 -0.00012 0.00009 -0.00170 -0.00161 1.26152 D27 -0.83674 -0.00010 -0.00002 -0.00112 -0.00113 -0.83787 D28 -2.95255 -0.00011 -0.00280 0.00017 -0.00263 -2.95517 D29 1.24914 -0.00008 -0.00285 0.00127 -0.00158 1.24756 D30 -0.87286 -0.00001 -0.00289 0.00232 -0.00057 -0.87343 D31 0.84045 0.00009 0.00035 0.00009 0.00044 0.84089 D32 -1.18893 0.00009 0.00024 0.00036 0.00061 -1.18832 D33 2.96687 0.00010 0.00039 0.00022 0.00061 2.96748 D34 -1.27534 0.00007 0.00044 -0.00012 0.00033 -1.27502 D35 2.97846 0.00007 0.00033 0.00016 0.00049 2.97895 D36 0.85108 0.00008 0.00048 0.00002 0.00049 0.85157 D37 2.97404 -0.00016 0.00063 -0.00288 -0.00226 2.97178 D38 0.94466 -0.00015 0.00052 -0.00261 -0.00210 0.94256 D39 -1.18273 -0.00014 0.00066 -0.00275 -0.00209 -1.18482 D40 -1.60915 0.00020 0.00053 0.01016 0.01069 -1.59846 D41 0.45319 0.00006 0.00046 0.00932 0.00978 0.46297 D42 2.50936 0.00029 0.00032 0.01230 0.01262 2.52198 D43 1.01224 0.00001 -0.00012 -0.00007 -0.00019 1.01205 D44 -1.08159 -0.00002 -0.00006 -0.00059 -0.00065 -1.08224 D45 3.11048 -0.00001 -0.00009 -0.00042 -0.00050 3.10998 D46 3.13158 -0.00002 0.00005 -0.00073 -0.00068 3.13090 D47 1.03775 -0.00004 0.00011 -0.00125 -0.00114 1.03661 D48 -1.05336 -0.00003 0.00008 -0.00107 -0.00099 -1.05435 D49 -1.10359 0.00004 0.00006 -0.00002 0.00004 -1.10355 D50 3.08577 0.00002 0.00013 -0.00055 -0.00042 3.08534 D51 0.99465 0.00003 0.00009 -0.00037 -0.00028 0.99437 D52 1.52566 0.00011 0.00561 0.00702 0.01263 1.53829 Item Value Threshold Converged? Maximum Force 0.000546 0.000450 NO RMS Force 0.000147 0.000300 YES Maximum Displacement 0.032532 0.001800 NO RMS Displacement 0.005646 0.001200 NO Predicted change in Energy=-9.748725D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.714339 -0.118931 2.289025 2 6 0 -0.953903 -0.965078 1.648199 3 1 0 -0.277413 -1.783259 1.889873 4 1 0 -1.972287 -1.292343 1.853596 5 6 0 -0.810840 -0.594195 0.184902 6 6 0 0.562076 0.017921 -0.153598 7 1 0 0.517352 0.398852 -1.176521 8 6 0 1.722578 -0.960016 -0.010524 9 1 0 1.467141 -1.890762 -0.517411 10 1 0 1.852393 -1.199005 1.047220 11 6 0 3.020116 -0.402063 -0.580249 12 1 0 3.285992 0.534303 -0.093040 13 1 0 2.924796 -0.210983 -1.650105 14 1 0 3.838336 -1.106949 -0.436453 15 6 0 -1.188239 -1.735364 -0.742683 16 1 0 -0.624709 -2.628799 -0.480859 17 1 0 -0.993113 -1.486192 -1.783563 18 1 0 -2.248472 -1.960667 -0.633051 19 8 0 -1.808251 0.492332 0.021921 20 8 0 -2.018258 0.821322 -1.218105 21 8 0 0.858369 1.108214 0.711923 22 8 0 0.408288 2.326328 0.137594 23 1 0 -0.502391 2.382179 0.450885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088124 0.000000 3 H 1.766413 1.088791 0.000000 4 H 1.774521 1.089218 1.764911 0.000000 5 C 2.159288 1.516331 2.146006 2.149630 0.000000 6 C 2.759415 2.551656 2.850397 3.488354 1.540833 7 H 3.714185 3.464670 3.846561 4.270837 2.145626 8 C 3.454550 3.148799 2.879097 4.151796 2.567143 9 H 3.971691 3.377604 2.974902 4.220124 2.713582 10 H 3.049058 2.879443 2.363788 3.909876 2.863948 11 C 4.717950 4.590837 4.345446 5.624970 3.911341 12 H 4.701446 4.822527 4.690511 5.897077 4.258496 13 H 5.363630 5.147016 5.025698 6.117735 4.179603 14 H 5.397338 5.227949 4.775833 6.248362 4.718456 15 C 3.468240 2.522810 2.786081 2.748029 1.518259 16 H 3.738948 2.721989 2.540851 3.008614 2.148836 17 H 4.305008 3.471324 3.754279 3.771642 2.168810 18 H 3.779429 2.805567 3.206507 2.589661 2.145478 19 O 2.590375 2.344937 3.318286 2.562616 1.483891 20 O 3.858010 3.541154 4.412926 3.728946 2.330231 21 O 2.542941 2.908519 3.322376 3.883131 2.441763 22 O 3.445031 3.869217 4.519887 4.659032 3.165117 23 H 3.111147 3.583511 4.412729 4.198846 3.004113 6 7 8 9 10 6 C 0.000000 7 H 1.092465 0.000000 8 C 1.524335 2.158389 0.000000 9 H 2.143495 2.564928 1.090170 0.000000 10 H 2.141913 3.046392 1.092148 1.753572 0.000000 11 C 2.529897 2.694593 1.522992 2.152186 2.155771 12 H 2.773092 2.976179 2.164270 3.060923 2.521855 13 H 2.806132 2.528234 2.166704 2.495879 3.066235 14 H 3.475517 3.720762 2.163200 2.498695 2.480670 15 C 2.546494 2.766249 3.100012 2.669446 3.568876 16 H 2.919021 3.309822 2.918186 2.218530 3.242742 17 H 2.708829 2.490662 3.285652 2.796367 4.024017 18 H 3.470427 3.675932 4.142231 3.718069 4.496724 19 O 2.423700 2.617906 3.817999 4.086344 4.160789 20 O 2.904609 2.570900 4.315701 4.471507 4.918877 21 O 1.423255 2.045900 2.355071 3.297836 2.534515 22 O 2.331778 2.335370 3.542507 4.397050 3.916737 23 H 2.662369 2.760781 4.041491 4.803611 4.327297 11 12 13 14 15 11 C 0.000000 12 H 1.088505 0.000000 13 H 1.090958 1.763623 0.000000 14 H 1.089507 1.765425 1.763594 0.000000 15 C 4.417502 5.058870 4.479309 5.074952 0.000000 16 H 4.272351 5.044721 4.451063 4.715588 1.088276 17 H 4.327737 5.025038 4.122376 5.030052 1.087930 18 H 5.494547 6.094815 5.555042 6.149529 1.089438 19 O 4.947289 5.095713 5.068733 5.886573 2.435500 20 O 5.223863 5.429845 5.068142 6.215215 2.729762 21 O 2.936629 2.621200 3.404347 3.886633 3.793470 22 O 3.844614 3.397900 3.995826 4.886936 4.452092 23 H 4.606874 4.249982 4.783749 5.639441 4.341561 16 17 18 19 20 16 H 0.000000 17 H 1.771528 0.000000 18 H 1.762432 1.767691 0.000000 19 O 3.375650 2.799782 2.576816 0.000000 20 O 3.793263 2.587525 2.852148 1.300001 0.000000 21 O 4.193748 4.048009 4.569403 2.822459 3.475960 22 O 5.099299 4.493337 5.102018 2.879230 3.160868 23 H 5.098334 4.494203 4.804584 2.336836 2.742199 21 22 23 21 O 0.000000 22 O 1.419940 0.000000 23 H 1.882232 0.964679 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 1 0 -0.720831 -0.110463 2.287223 2 6 0 -0.959462 -0.958132 1.648063 3 1 0 -0.283643 -1.775897 1.893001 4 1 0 -1.978310 -1.284606 1.852413 5 6 0 -0.813626 -0.590923 0.184113 6 6 0 0.560076 0.019973 -0.153399 7 1 0 0.517325 0.398376 -1.177344 8 6 0 1.720042 -0.957924 -0.005780 9 1 0 1.465270 -1.889855 -0.510821 10 1 0 1.847860 -1.194322 1.052789 11 6 0 3.018773 -0.401744 -0.574519 12 1 0 3.284021 0.535756 -0.089151 13 1 0 2.925458 -0.213294 -1.645019 14 1 0 3.836532 -1.106496 -0.427481 15 6 0 -1.189651 -1.734288 -0.741323 16 1 0 -0.626850 -2.627225 -0.476254 17 1 0 -0.992557 -1.487754 -1.782461 18 1 0 -2.250145 -1.959026 -0.633067 19 8 0 -1.810434 0.495470 0.016616 20 8 0 -2.018087 0.821438 -1.224604 21 8 0 0.855094 1.112330 0.709953 22 8 0 0.406402 2.329138 0.131781 23 1 0 -0.504831 2.386018 0.443270 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6136152 1.0845793 0.8664984 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 618.4928393247 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 618.4765607907 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.62D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p32.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000558 0.000299 -0.003117 Ang= 0.36 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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(UwB97XD) = -537.183099948 A.U. after 15 cycles NFock= 15 Conv=0.40D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000016501 -0.000080393 -0.000066887 2 6 0.000000437 -0.000085608 -0.000003681 3 1 -0.000060197 0.000059105 -0.000010499 4 1 0.000074147 0.000017090 -0.000029547 5 6 -0.000317835 0.000062216 -0.000077983 6 6 0.000005773 0.000021715 0.000188579 7 1 0.000062092 -0.000027147 0.000079296 8 6 0.000020767 0.000112500 0.000009001 9 1 0.000042226 0.000128935 0.000037854 10 1 0.000004777 0.000032524 -0.000096732 11 6 0.000019793 -0.000045264 0.000013736 12 1 -0.000034053 -0.000070092 -0.000023892 13 1 -0.000011989 -0.000024668 0.000099722 14 1 -0.000035830 0.000061460 -0.000016824 15 6 -0.000067279 -0.000031711 0.000054695 16 1 -0.000071266 0.000106327 0.000017462 17 1 -0.000007529 -0.000001196 0.000105573 18 1 0.000055490 0.000006166 -0.000026491 19 8 0.000037081 -0.000353568 -0.000127807 20 8 -0.000065542 0.000049864 0.000084612 21 8 0.000273145 0.000009441 -0.000303428 22 8 -0.000138460 0.000060436 0.000261467 23 1 0.000230755 -0.000008132 -0.000168227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000353568 RMS 0.000107379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000473619 RMS 0.000107277 Search for a local minimum. Step number 6 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.55D-06 DEPred=-9.75D-06 R= 3.64D-01 Trust test= 3.64D-01 RLast= 2.52D-02 DXMaxT set to 4.63D-01 ITU= 0 1 0 0 1 0 Eigenvalues --- 0.00251 0.00292 0.00322 0.00399 0.00419 Eigenvalues --- 0.00701 0.01273 0.01536 0.03546 0.03684 Eigenvalues --- 0.04063 0.04813 0.05166 0.05520 0.05536 Eigenvalues --- 0.05541 0.05616 0.05762 0.05784 0.06274 Eigenvalues --- 0.07296 0.08248 0.08617 0.12139 0.15668 Eigenvalues --- 0.15945 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16013 0.16040 0.16322 0.16632 Eigenvalues --- 0.17365 0.19684 0.20674 0.21991 0.24890 Eigenvalues --- 0.26598 0.28569 0.29032 0.29446 0.29842 Eigenvalues --- 0.31635 0.32911 0.33970 0.34034 0.34129 Eigenvalues --- 0.34159 0.34190 0.34248 0.34269 0.34334 Eigenvalues --- 0.34347 0.34418 0.34468 0.36185 0.38863 Eigenvalues --- 0.41354 0.51105 0.57439 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.50096016D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.61263 0.36772 0.02607 -0.00642 Iteration 1 RMS(Cart)= 0.00311155 RMS(Int)= 0.00000533 Iteration 2 RMS(Cart)= 0.00000574 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05626 -0.00011 -0.00023 0.00004 -0.00019 2.05606 R2 2.05752 -0.00008 -0.00022 0.00005 -0.00017 2.05735 R3 2.05832 -0.00008 -0.00024 0.00009 -0.00015 2.05818 R4 2.86545 -0.00008 -0.00001 -0.00023 -0.00023 2.86521 R5 2.91175 0.00047 0.00050 0.00040 0.00090 2.91265 R6 2.86909 -0.00013 -0.00020 -0.00007 -0.00027 2.86882 R7 2.80415 -0.00020 0.00027 -0.00096 -0.00069 2.80346 R8 2.06446 -0.00009 -0.00026 0.00012 -0.00014 2.06432 R9 2.88057 -0.00012 0.00014 -0.00048 -0.00034 2.88024 R10 2.68956 -0.00001 -0.00007 -0.00004 -0.00011 2.68945 R11 2.06012 -0.00014 -0.00031 0.00007 -0.00025 2.05988 R12 2.06386 -0.00010 -0.00023 0.00004 -0.00019 2.06367 R13 2.87804 -0.00011 -0.00009 -0.00023 -0.00031 2.87772 R14 2.05698 -0.00008 -0.00023 0.00009 -0.00014 2.05683 R15 2.06161 -0.00010 -0.00023 0.00004 -0.00019 2.06142 R16 2.05887 -0.00007 -0.00021 0.00007 -0.00014 2.05873 R17 2.05654 -0.00012 -0.00025 0.00001 -0.00023 2.05631 R18 2.05589 -0.00010 -0.00023 0.00004 -0.00019 2.05570 R19 2.05874 -0.00006 -0.00021 0.00010 -0.00011 2.05863 R20 2.45665 -0.00006 -0.00063 0.00047 -0.00016 2.45648 R21 2.68330 -0.00002 -0.00035 0.00011 -0.00024 2.68306 R22 1.82298 -0.00027 -0.00059 0.00028 -0.00030 1.82268 A1 1.89319 0.00000 -0.00010 0.00014 0.00005 1.89324 A2 1.90544 0.00001 0.00002 0.00005 0.00007 1.90551 A3 1.93623 -0.00001 0.00004 -0.00007 -0.00003 1.93620 A4 1.88944 0.00000 -0.00018 0.00018 0.00000 1.88944 A5 1.91706 0.00002 0.00031 -0.00031 0.00000 1.91706 A6 1.92163 -0.00002 -0.00009 0.00002 -0.00008 1.92155 A7 1.97495 -0.00002 0.00014 -0.00020 -0.00006 1.97488 A8 1.96307 -0.00006 -0.00040 -0.00027 -0.00067 1.96240 A9 1.79432 0.00000 -0.00014 0.00021 0.00007 1.79439 A10 1.96694 0.00004 0.00029 -0.00020 0.00009 1.96703 A11 1.85865 0.00013 0.00073 0.00025 0.00098 1.85964 A12 1.89249 -0.00009 -0.00064 0.00031 -0.00033 1.89216 A13 1.88362 -0.00003 0.00000 0.00017 0.00016 1.88378 A14 1.98544 -0.00005 0.00052 -0.00067 -0.00016 1.98529 A15 1.93502 0.00041 0.00093 0.00068 0.00161 1.93662 A16 1.92064 0.00004 -0.00058 0.00013 -0.00045 1.92020 A17 1.88686 -0.00005 -0.00044 0.00012 -0.00031 1.88654 A18 1.85032 -0.00032 -0.00049 -0.00040 -0.00088 1.84943 A19 1.90255 -0.00001 0.00020 -0.00011 0.00009 1.90265 A20 1.89841 0.00000 -0.00001 -0.00005 -0.00006 1.89835 A21 1.95894 0.00004 0.00027 -0.00028 -0.00001 1.95893 A22 1.86642 0.00002 -0.00003 0.00015 0.00012 1.86655 A23 1.91608 -0.00001 -0.00030 0.00032 0.00002 1.91610 A24 1.91899 -0.00003 -0.00015 -0.00001 -0.00016 1.91883 A25 1.93458 -0.00003 -0.00007 -0.00006 -0.00013 1.93445 A26 1.93540 -0.00003 -0.00014 0.00001 -0.00013 1.93526 A27 1.93203 0.00005 0.00032 -0.00013 0.00018 1.93221 A28 1.88558 0.00002 -0.00004 0.00008 0.00003 1.88561 A29 1.89024 -0.00001 -0.00003 0.00003 0.00000 1.89024 A30 1.88427 0.00000 -0.00004 0.00010 0.00005 1.88432 A31 1.91916 -0.00005 -0.00001 -0.00020 -0.00021 1.91895 A32 1.94744 -0.00003 0.00001 -0.00012 -0.00011 1.94733 A33 1.91333 0.00004 0.00016 -0.00004 0.00012 1.91344 A34 1.90216 0.00004 -0.00001 0.00017 0.00016 1.90232 A35 1.88593 0.00000 -0.00023 0.00025 0.00002 1.88596 A36 1.89462 0.00000 0.00006 -0.00003 0.00003 1.89465 A37 1.98084 0.00025 0.00093 -0.00042 0.00051 1.98135 A38 1.92326 0.00032 0.00062 0.00047 0.00109 1.92435 A39 1.79009 0.00009 0.00050 0.00020 0.00070 1.79079 D1 0.92584 0.00005 0.00041 0.00014 0.00055 0.92638 D2 -3.10357 0.00004 0.00059 -0.00056 0.00003 -3.10354 D3 -1.07167 -0.00009 -0.00043 -0.00019 -0.00062 -1.07229 D4 -1.16705 0.00005 0.00031 0.00020 0.00051 -1.16654 D5 1.08673 0.00004 0.00049 -0.00049 -0.00001 1.08673 D6 3.11863 -0.00009 -0.00053 -0.00012 -0.00066 3.11798 D7 3.03705 0.00005 0.00040 0.00016 0.00056 3.03761 D8 -0.99236 0.00004 0.00058 -0.00053 0.00004 -0.99231 D9 1.03954 -0.00009 -0.00044 -0.00017 -0.00061 1.03893 D10 -2.98420 -0.00010 -0.00078 -0.00238 -0.00317 -2.98736 D11 1.16255 -0.00010 -0.00039 -0.00222 -0.00261 1.15993 D12 -0.92080 0.00006 -0.00078 -0.00174 -0.00253 -0.92333 D13 1.04719 -0.00004 -0.00060 -0.00165 -0.00226 1.04493 D14 -1.08925 -0.00003 -0.00021 -0.00149 -0.00170 -1.09096 D15 3.11058 0.00012 -0.00060 -0.00101 -0.00162 3.10896 D16 -1.02569 -0.00004 -0.00045 -0.00209 -0.00254 -1.02823 D17 3.12105 -0.00003 -0.00006 -0.00193 -0.00199 3.11906 D18 1.03770 0.00012 -0.00045 -0.00145 -0.00190 1.03580 D19 -0.93663 0.00000 -0.00007 0.00162 0.00155 -0.93508 D20 -3.04944 0.00000 -0.00006 0.00163 0.00156 -3.04787 D21 1.13436 -0.00001 -0.00026 0.00178 0.00152 1.13588 D22 1.32130 -0.00004 0.00003 0.00093 0.00096 1.32226 D23 -0.79151 -0.00004 0.00003 0.00094 0.00097 -0.79054 D24 -2.89090 -0.00005 -0.00016 0.00109 0.00093 -2.88997 D25 -2.90886 0.00008 0.00069 0.00133 0.00202 -2.90684 D26 1.26152 0.00008 0.00070 0.00133 0.00203 1.26355 D27 -0.83787 0.00008 0.00051 0.00148 0.00199 -0.83588 D28 -2.95517 0.00005 -0.00055 0.00145 0.00090 -2.95428 D29 1.24756 0.00002 -0.00096 0.00148 0.00052 1.24807 D30 -0.87343 -0.00005 -0.00137 0.00139 0.00002 -0.87341 D31 0.84089 -0.00009 -0.00007 0.00140 0.00134 0.84223 D32 -1.18832 -0.00011 -0.00014 0.00131 0.00117 -1.18715 D33 2.96748 -0.00009 -0.00012 0.00154 0.00142 2.96890 D34 -1.27502 -0.00004 0.00000 0.00156 0.00156 -1.27346 D35 2.97895 -0.00006 -0.00007 0.00147 0.00139 2.98035 D36 0.85157 -0.00004 -0.00005 0.00170 0.00164 0.85321 D37 2.97178 0.00017 0.00107 0.00157 0.00264 2.97442 D38 0.94256 0.00016 0.00100 0.00147 0.00247 0.94504 D39 -1.18482 0.00017 0.00102 0.00170 0.00272 -1.18210 D40 -1.59846 -0.00014 -0.00394 0.00126 -0.00269 -1.60114 D41 0.46297 0.00002 -0.00368 0.00193 -0.00175 0.46122 D42 2.52198 -0.00012 -0.00482 0.00193 -0.00289 2.51909 D43 1.01205 -0.00001 0.00005 -0.00039 -0.00034 1.01171 D44 -1.08224 0.00001 0.00024 -0.00045 -0.00021 -1.08245 D45 3.10998 0.00000 0.00018 -0.00049 -0.00031 3.10967 D46 3.13090 0.00000 0.00028 -0.00050 -0.00022 3.13068 D47 1.03661 0.00001 0.00047 -0.00056 -0.00009 1.03653 D48 -1.05435 0.00000 0.00041 -0.00060 -0.00019 -1.05454 D49 -1.10355 -0.00001 -0.00002 -0.00013 -0.00015 -1.10370 D50 3.08534 0.00000 0.00017 -0.00019 -0.00002 3.08532 D51 0.99437 0.00000 0.00011 -0.00023 -0.00012 0.99426 D52 1.53829 -0.00012 -0.00529 -0.00235 -0.00764 1.53065 Item Value Threshold Converged? Maximum Force 0.000474 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.019345 0.001800 NO RMS Displacement 0.003114 0.001200 NO Predicted change in Energy=-3.015559D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.712967 -0.122566 2.289956 2 6 0 -0.952953 -0.967677 1.648096 3 1 0 -0.276101 -1.786038 1.887736 4 1 0 -1.970992 -1.295501 1.853895 5 6 0 -0.811469 -0.594427 0.185377 6 6 0 0.561684 0.018048 -0.153683 7 1 0 0.517157 0.397834 -1.176963 8 6 0 1.722179 -0.959526 -0.009990 9 1 0 1.467534 -1.890080 -0.517348 10 1 0 1.851205 -1.198674 1.047709 11 6 0 3.019933 -0.401031 -0.578246 12 1 0 3.284794 0.535302 -0.090590 13 1 0 2.925464 -0.209783 -1.648043 14 1 0 3.838350 -1.105445 -0.433835 15 6 0 -1.189735 -1.734652 -0.742781 16 1 0 -0.626808 -2.628444 -0.481394 17 1 0 -0.994457 -1.484916 -1.783394 18 1 0 -2.250052 -1.959337 -0.633289 19 8 0 -1.809667 0.491250 0.024882 20 8 0 -2.022157 0.821642 -1.214258 21 8 0 0.859751 1.109162 0.710097 22 8 0 0.413717 2.327971 0.134393 23 1 0 -0.499188 2.383734 0.440648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088021 0.000000 3 H 1.766288 1.088701 0.000000 4 H 1.774417 1.089140 1.764774 0.000000 5 C 2.159076 1.516206 2.145829 2.149408 0.000000 6 C 2.759689 2.551899 2.850264 3.488586 1.541310 7 H 3.715313 3.465084 3.845899 4.271343 2.146112 8 C 3.452563 3.147324 2.877084 4.150478 2.567263 9 H 3.969843 3.376201 2.972460 4.218979 2.714110 10 H 3.045680 2.877000 2.361372 3.907493 2.863313 11 C 4.715789 4.589282 4.343174 5.623586 3.911542 12 H 4.699136 4.820837 4.688536 5.895434 4.258146 13 H 5.362241 5.145975 5.023578 6.116996 4.180197 14 H 5.394402 5.225897 4.773008 6.246462 4.718620 15 C 3.467510 2.522025 2.785137 2.746988 1.518116 16 H 3.737276 2.720156 2.538783 3.006184 2.148467 17 H 4.304349 3.470502 3.752853 3.770858 2.168528 18 H 3.779117 2.805454 3.206568 2.589331 2.145394 19 O 2.590382 2.344622 3.317844 2.561990 1.483527 20 O 3.858111 3.540894 4.412604 3.728066 2.330235 21 O 2.546871 2.911872 3.325535 3.886359 2.443465 22 O 3.452680 3.875613 4.524945 4.666163 3.169241 23 H 3.122047 3.591071 4.419370 4.207166 3.005349 6 7 8 9 10 6 C 0.000000 7 H 1.092392 0.000000 8 C 1.524155 2.157853 0.000000 9 H 2.143308 2.563759 1.090040 0.000000 10 H 2.141640 3.045930 1.092047 1.753467 0.000000 11 C 2.529598 2.694538 1.522825 2.151957 2.155432 12 H 2.772518 2.976393 2.163971 3.060561 2.521423 13 H 2.805793 2.528054 2.166385 2.495482 3.065781 14 H 3.475235 3.720539 2.163126 2.498678 2.480404 15 C 2.546854 2.765771 3.101137 2.671340 3.569376 16 H 2.919560 3.309204 2.919803 2.220978 3.243909 17 H 2.708585 2.489474 3.286504 2.797933 4.024285 18 H 3.470726 3.675498 4.143277 3.720039 4.497185 19 O 2.424688 2.620547 3.818364 4.087150 4.159808 20 O 2.906341 2.574708 4.317740 4.474044 4.919462 21 O 1.423197 2.045569 2.354099 3.297192 2.534378 22 O 2.332515 2.335762 3.541265 4.396277 3.916343 23 H 2.659915 2.755616 4.039175 4.801171 4.327415 11 12 13 14 15 11 C 0.000000 12 H 1.088430 0.000000 13 H 1.090855 1.763499 0.000000 14 H 1.089431 1.765302 1.763483 0.000000 15 C 4.418928 5.059590 4.481025 5.076710 0.000000 16 H 4.274280 5.046053 4.453047 4.717989 1.088152 17 H 4.329263 5.025819 4.124326 5.032030 1.087831 18 H 5.495825 6.095266 5.556675 6.151224 1.089378 19 O 4.948228 5.095959 5.070660 5.887270 2.434802 20 O 5.227056 5.432159 5.072570 6.218382 2.729443 21 O 2.933752 2.617489 3.401120 3.883956 3.794539 22 O 3.840269 3.392250 3.990758 4.882554 4.454817 23 H 4.601877 4.244695 4.776736 5.635009 4.340329 16 17 18 19 20 16 H 0.000000 17 H 1.771447 0.000000 18 H 1.762299 1.767580 0.000000 19 O 3.374606 2.799940 2.575366 0.000000 20 O 3.793044 2.588493 2.850142 1.299915 0.000000 21 O 4.195141 4.047817 4.570694 2.824380 3.477240 22 O 5.101758 4.494326 5.105488 2.885995 3.165654 23 H 5.097880 4.489778 4.804283 2.339169 2.738298 21 22 23 21 O 0.000000 22 O 1.419815 0.000000 23 H 1.882512 0.964519 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 1 0 -0.719371 -0.117089 2.287727 2 6 0 -0.960340 -0.961970 1.645933 3 1 0 -0.285886 -1.781844 1.887158 4 1 0 -1.979518 -1.287200 1.850207 5 6 0 -0.815499 -0.589880 0.183246 6 6 0 0.559708 0.019060 -0.153852 7 1 0 0.517819 0.398383 -1.177414 8 6 0 1.717576 -0.961257 -0.007674 9 1 0 1.461514 -1.891471 -0.514943 10 1 0 1.844248 -1.200130 1.050371 11 6 0 3.017636 -0.406240 -0.574064 12 1 0 3.283960 0.529716 -0.086482 13 1 0 2.925424 -0.215359 -1.644123 14 1 0 3.834091 -1.112565 -0.427893 15 6 0 -1.194987 -1.729697 -0.744914 16 1 0 -0.634678 -2.624712 -0.482090 17 1 0 -0.997360 -1.481017 -1.785336 18 1 0 -2.256031 -1.951739 -0.637074 19 8 0 -1.810779 0.498135 0.020480 20 8 0 -2.020390 0.828353 -1.219197 21 8 0 0.858985 1.109926 0.709823 22 8 0 0.416886 2.329496 0.132700 23 1 0 -0.496392 2.387653 0.437394 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6140246 1.0841559 0.8656069 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 618.4177198766 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 618.4014387322 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.62D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p32.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000920 -0.000328 0.001132 Ang= -0.17 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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(UwB97XD) = -537.183103063 A.U. after 14 cycles NFock= 14 Conv=0.49D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000003062 -0.000011568 -0.000009325 2 6 0.000019335 -0.000030656 0.000031902 3 1 -0.000035068 0.000022315 0.000002847 4 1 0.000027316 0.000011272 -0.000006688 5 6 -0.000163951 0.000089250 -0.000013615 6 6 -0.000002317 0.000066927 0.000022367 7 1 0.000005711 -0.000002300 0.000019568 8 6 0.000023878 0.000009369 0.000029033 9 1 0.000008446 0.000028029 0.000008902 10 1 0.000012048 0.000007669 -0.000037470 11 6 0.000032801 -0.000017533 -0.000007528 12 1 -0.000012972 -0.000035762 -0.000014387 13 1 0.000001661 -0.000006447 0.000027428 14 1 -0.000011916 0.000017569 -0.000010855 15 6 0.000026040 -0.000029376 -0.000019977 16 1 -0.000017165 0.000029703 0.000003223 17 1 -0.000009231 -0.000014594 0.000026937 18 1 0.000026337 0.000010555 -0.000007630 19 8 0.000097290 -0.000118523 0.000047755 20 8 -0.000021566 0.000043737 -0.000053646 21 8 0.000001567 -0.000047461 -0.000053287 22 8 -0.000082367 -0.000018892 0.000031947 23 1 0.000077184 -0.000003282 -0.000017500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163951 RMS 0.000039882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000105609 RMS 0.000022978 Search for a local minimum. Step number 7 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -3.12D-06 DEPred=-3.02D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-02 DXNew= 7.7836D-01 4.1655D-02 Trust test= 1.03D+00 RLast= 1.39D-02 DXMaxT set to 4.63D-01 ITU= 1 0 1 0 0 1 0 Eigenvalues --- 0.00262 0.00314 0.00324 0.00381 0.00420 Eigenvalues --- 0.00704 0.01259 0.01588 0.03566 0.03598 Eigenvalues --- 0.04069 0.04822 0.05166 0.05522 0.05535 Eigenvalues --- 0.05541 0.05619 0.05763 0.05787 0.06273 Eigenvalues --- 0.07294 0.08251 0.08633 0.12130 0.15809 Eigenvalues --- 0.15940 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16011 0.16125 0.16319 0.16454 Eigenvalues --- 0.17380 0.19587 0.21195 0.22074 0.23754 Eigenvalues --- 0.26309 0.27906 0.29109 0.29393 0.29792 Eigenvalues --- 0.32405 0.33168 0.33967 0.34039 0.34112 Eigenvalues --- 0.34138 0.34209 0.34246 0.34272 0.34332 Eigenvalues --- 0.34352 0.34446 0.34467 0.35563 0.38315 Eigenvalues --- 0.41868 0.51381 0.57684 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.32346151D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.79399 0.10841 0.08445 0.01128 0.00186 Iteration 1 RMS(Cart)= 0.00174769 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05606 -0.00002 -0.00003 -0.00001 -0.00004 2.05603 R2 2.05735 -0.00004 -0.00003 -0.00007 -0.00010 2.05725 R3 2.05818 -0.00003 -0.00004 -0.00002 -0.00007 2.05811 R4 2.86521 0.00002 0.00003 0.00001 0.00004 2.86526 R5 2.91265 0.00005 -0.00007 0.00035 0.00028 2.91293 R6 2.86882 0.00000 -0.00002 0.00003 0.00001 2.86883 R7 2.80346 -0.00011 0.00020 -0.00071 -0.00051 2.80295 R8 2.06432 -0.00002 -0.00005 0.00002 -0.00003 2.06430 R9 2.88024 0.00004 0.00009 -0.00005 0.00004 2.88028 R10 2.68945 -0.00008 0.00000 -0.00022 -0.00022 2.68923 R11 2.05988 -0.00003 -0.00004 -0.00004 -0.00008 2.05980 R12 2.06367 -0.00004 -0.00003 -0.00006 -0.00009 2.06358 R13 2.87772 0.00000 0.00002 -0.00006 -0.00004 2.87768 R14 2.05683 -0.00004 -0.00004 -0.00005 -0.00009 2.05675 R15 2.06142 -0.00003 -0.00003 -0.00004 -0.00007 2.06135 R16 2.05873 -0.00002 -0.00004 -0.00001 -0.00005 2.05868 R17 2.05631 -0.00003 -0.00003 -0.00006 -0.00009 2.05622 R18 2.05570 -0.00003 -0.00003 -0.00004 -0.00007 2.05563 R19 2.05863 -0.00003 -0.00004 -0.00002 -0.00006 2.05857 R20 2.45648 0.00007 -0.00015 0.00023 0.00008 2.45657 R21 2.68306 -0.00002 -0.00005 -0.00011 -0.00016 2.68290 R22 1.82268 -0.00008 -0.00011 -0.00001 -0.00011 1.82256 A1 1.89324 0.00000 -0.00003 0.00006 0.00003 1.89327 A2 1.90551 0.00000 0.00000 -0.00003 -0.00003 1.90547 A3 1.93620 0.00000 0.00001 -0.00002 -0.00001 1.93619 A4 1.88944 -0.00001 -0.00004 0.00000 -0.00004 1.88940 A5 1.91706 0.00002 0.00008 0.00003 0.00011 1.91716 A6 1.92155 -0.00001 -0.00001 -0.00004 -0.00006 1.92150 A7 1.97488 0.00001 0.00005 -0.00008 -0.00003 1.97486 A8 1.96240 0.00000 0.00003 -0.00015 -0.00012 1.96228 A9 1.79439 -0.00001 -0.00005 0.00010 0.00005 1.79444 A10 1.96703 -0.00002 0.00006 -0.00022 -0.00016 1.96687 A11 1.85964 0.00000 -0.00002 0.00014 0.00012 1.85976 A12 1.89216 0.00002 -0.00010 0.00029 0.00019 1.89234 A13 1.88378 -0.00002 -0.00004 -0.00007 -0.00011 1.88367 A14 1.98529 0.00003 0.00016 -0.00009 0.00007 1.98536 A15 1.93662 0.00000 -0.00009 0.00033 0.00024 1.93686 A16 1.92020 -0.00001 -0.00006 -0.00003 -0.00009 1.92010 A17 1.88654 0.00001 -0.00006 0.00008 0.00003 1.88657 A18 1.84943 -0.00002 0.00007 -0.00020 -0.00013 1.84930 A19 1.90265 -0.00002 0.00005 -0.00019 -0.00014 1.90250 A20 1.89835 0.00000 0.00000 0.00012 0.00012 1.89848 A21 1.95893 0.00005 0.00007 0.00012 0.00018 1.95911 A22 1.86655 0.00001 -0.00003 0.00004 0.00001 1.86656 A23 1.91610 -0.00002 -0.00008 -0.00007 -0.00015 1.91596 A24 1.91883 -0.00002 -0.00001 -0.00003 -0.00004 1.91879 A25 1.93445 -0.00001 0.00000 -0.00006 -0.00006 1.93439 A26 1.93526 0.00000 -0.00001 -0.00001 -0.00002 1.93524 A27 1.93221 0.00001 0.00005 0.00005 0.00009 1.93231 A28 1.88561 0.00000 -0.00002 0.00002 0.00001 1.88562 A29 1.89024 0.00000 0.00000 0.00000 0.00000 1.89024 A30 1.88432 -0.00001 -0.00002 0.00000 -0.00002 1.88430 A31 1.91895 -0.00002 0.00003 -0.00013 -0.00010 1.91885 A32 1.94733 0.00002 0.00002 0.00006 0.00008 1.94741 A33 1.91344 0.00000 0.00002 -0.00004 -0.00002 1.91343 A34 1.90232 0.00000 -0.00003 0.00008 0.00005 1.90237 A35 1.88596 0.00001 -0.00006 0.00009 0.00003 1.88598 A36 1.89465 -0.00001 0.00002 -0.00006 -0.00004 1.89460 A37 1.98135 0.00007 0.00013 0.00011 0.00025 1.98160 A38 1.92435 0.00000 -0.00003 0.00010 0.00008 1.92443 A39 1.79079 0.00000 0.00002 0.00004 0.00006 1.79084 D1 0.92638 0.00001 0.00000 -0.00032 -0.00032 0.92606 D2 -3.10354 -0.00001 0.00016 -0.00084 -0.00067 -3.10421 D3 -1.07229 0.00001 0.00003 -0.00051 -0.00048 -1.07277 D4 -1.16654 0.00000 -0.00001 -0.00041 -0.00042 -1.16696 D5 1.08673 -0.00001 0.00015 -0.00092 -0.00078 1.08595 D6 3.11798 0.00000 0.00002 -0.00060 -0.00058 3.11739 D7 3.03761 0.00000 0.00000 -0.00041 -0.00041 3.03720 D8 -0.99231 -0.00001 0.00016 -0.00092 -0.00076 -0.99307 D9 1.03893 0.00000 0.00003 -0.00060 -0.00057 1.03837 D10 -2.98736 0.00000 0.00037 0.00119 0.00156 -2.98580 D11 1.15993 0.00000 0.00037 0.00135 0.00171 1.16165 D12 -0.92333 0.00001 0.00023 0.00143 0.00166 -0.92167 D13 1.04493 0.00001 0.00023 0.00167 0.00189 1.04682 D14 -1.09096 0.00001 0.00022 0.00182 0.00205 -1.08891 D15 3.10896 0.00001 0.00009 0.00191 0.00200 3.11096 D16 -1.02823 0.00000 0.00033 0.00135 0.00168 -1.02655 D17 3.11906 0.00000 0.00032 0.00151 0.00183 3.12090 D18 1.03580 0.00000 0.00019 0.00159 0.00178 1.03758 D19 -0.93508 0.00000 -0.00034 0.00139 0.00105 -0.93403 D20 -3.04787 0.00000 -0.00034 0.00134 0.00100 -3.04687 D21 1.13588 0.00000 -0.00038 0.00140 0.00101 1.13690 D22 1.32226 0.00001 -0.00019 0.00096 0.00077 1.32303 D23 -0.79054 0.00000 -0.00018 0.00090 0.00072 -0.78982 D24 -2.88997 0.00000 -0.00023 0.00096 0.00073 -2.88924 D25 -2.90684 0.00000 -0.00024 0.00118 0.00094 -2.90590 D26 1.26355 0.00000 -0.00024 0.00113 0.00089 1.26444 D27 -0.83588 0.00000 -0.00029 0.00119 0.00091 -0.83497 D28 -2.95428 0.00000 -0.00050 -0.00151 -0.00201 -2.95628 D29 1.24807 -0.00002 -0.00053 -0.00152 -0.00206 1.24602 D30 -0.87341 0.00000 -0.00054 -0.00150 -0.00204 -0.87545 D31 0.84223 -0.00001 -0.00027 -0.00112 -0.00139 0.84084 D32 -1.18715 -0.00001 -0.00026 -0.00114 -0.00140 -1.18855 D33 2.96890 -0.00001 -0.00030 -0.00126 -0.00155 2.96735 D34 -1.27346 0.00000 -0.00029 -0.00094 -0.00123 -1.27468 D35 2.98035 0.00000 -0.00028 -0.00095 -0.00123 2.97911 D36 0.85321 -0.00001 -0.00032 -0.00107 -0.00139 0.85182 D37 2.97442 0.00000 -0.00023 -0.00091 -0.00114 2.97328 D38 0.94504 0.00000 -0.00022 -0.00092 -0.00114 0.94389 D39 -1.18210 -0.00001 -0.00026 -0.00104 -0.00130 -1.18340 D40 -1.60114 0.00003 -0.00040 0.00152 0.00112 -1.60003 D41 0.46122 0.00002 -0.00053 0.00167 0.00113 0.46235 D42 2.51909 0.00000 -0.00060 0.00156 0.00097 2.52006 D43 1.01171 0.00001 0.00007 0.00020 0.00027 1.01198 D44 -1.08245 0.00001 0.00010 0.00022 0.00032 -1.08213 D45 3.10967 0.00001 0.00010 0.00019 0.00029 3.10996 D46 3.13068 0.00000 0.00012 -0.00001 0.00011 3.13079 D47 1.03653 0.00000 0.00015 0.00001 0.00016 1.03668 D48 -1.05454 0.00000 0.00015 -0.00002 0.00013 -1.05441 D49 -1.10370 -0.00001 0.00003 -0.00002 0.00002 -1.10369 D50 3.08532 -0.00001 0.00006 0.00000 0.00006 3.08539 D51 0.99426 -0.00001 0.00006 -0.00002 0.00004 0.99429 D52 1.53065 0.00001 0.00069 -0.00089 -0.00021 1.53044 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.007047 0.001800 NO RMS Displacement 0.001748 0.001200 NO Predicted change in Energy=-2.783684D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.714554 -0.121212 2.289610 2 6 0 -0.954131 -0.966678 1.648098 3 1 0 -0.277605 -1.784948 1.888734 4 1 0 -1.972321 -1.294255 1.853362 5 6 0 -0.811661 -0.594267 0.185238 6 6 0 0.561712 0.018448 -0.153164 7 1 0 0.517246 0.399008 -1.176145 8 6 0 1.722189 -0.959305 -0.010307 9 1 0 1.466855 -1.889784 -0.517363 10 1 0 1.852150 -1.198412 1.047239 11 6 0 3.019623 -0.401414 -0.579824 12 1 0 3.285295 0.534786 -0.092459 13 1 0 2.924179 -0.210156 -1.649495 14 1 0 3.837910 -1.106103 -0.436224 15 6 0 -1.188483 -1.735431 -0.742362 16 1 0 -0.625967 -2.628878 -0.479111 17 1 0 -0.991637 -1.486825 -1.782910 18 1 0 -2.248939 -1.959989 -0.634283 19 8 0 -1.810006 0.490683 0.023242 20 8 0 -2.020093 0.822033 -1.216099 21 8 0 0.860051 1.108727 0.711382 22 8 0 0.413033 2.327903 0.137438 23 1 0 -0.499624 2.382914 0.444377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088002 0.000000 3 H 1.766251 1.088650 0.000000 4 H 1.774352 1.089106 1.764679 0.000000 5 C 2.159072 1.516228 2.145888 2.149360 0.000000 6 C 2.759620 2.552019 2.850621 3.488647 1.541457 7 H 3.714756 3.465024 3.846418 4.271181 2.146148 8 C 3.453944 3.148500 2.878753 4.151488 2.567467 9 H 3.970578 3.376762 2.973792 4.219351 2.713605 10 H 3.048248 2.879227 2.363894 3.909680 2.864250 11 C 4.717652 4.590630 4.345073 5.624683 3.911681 12 H 4.701422 4.822517 4.690474 5.896960 4.258747 13 H 5.363285 5.146623 5.024983 6.117269 4.179747 14 H 5.396769 5.227571 4.775325 6.247911 4.718761 15 C 3.467444 2.521945 2.784748 2.747148 1.518121 16 H 3.736583 2.719489 2.537768 3.005714 2.148368 17 H 4.304311 3.470414 3.752291 3.771113 2.168561 18 H 3.779496 2.805790 3.206620 2.589998 2.145362 19 O 2.590531 2.344478 3.317651 2.561579 1.483257 20 O 3.857996 3.541099 4.412777 3.728611 2.330227 21 O 2.546160 2.911357 3.324722 3.885972 2.443694 22 O 3.449849 3.873693 4.523225 4.664155 3.168791 23 H 3.117968 3.588215 4.416620 4.204242 3.004684 6 7 8 9 10 6 C 0.000000 7 H 1.092379 0.000000 8 C 1.524177 2.157795 0.000000 9 H 2.143193 2.564043 1.089997 0.000000 10 H 2.141716 3.045842 1.092000 1.753405 0.000000 11 C 2.529753 2.694098 1.522802 2.151798 2.155350 12 H 2.772759 2.975719 2.163875 3.060361 2.521268 13 H 2.805800 2.527542 2.166320 2.495329 3.065660 14 H 3.475373 3.720168 2.163153 2.498528 2.480409 15 C 2.546847 2.766497 3.100047 2.669320 3.568825 16 H 2.919787 3.310722 2.919090 2.219825 3.242998 17 H 2.708285 2.490232 3.284090 2.794310 4.022443 18 H 3.470655 3.675630 4.142532 3.718296 4.497382 19 O 2.424700 2.619739 3.818375 4.086159 4.160889 20 O 2.905391 2.572671 4.316454 4.472247 4.919264 21 O 1.423080 2.045477 2.353906 3.296832 2.533762 22 O 2.332410 2.336022 3.541392 4.396384 3.915826 23 H 2.659734 2.756084 4.039012 4.800826 4.326682 11 12 13 14 15 11 C 0.000000 12 H 1.088383 0.000000 13 H 1.090818 1.763435 0.000000 14 H 1.089404 1.765240 1.763420 0.000000 15 C 4.417485 5.058750 4.479212 5.074880 0.000000 16 H 4.273413 5.045417 4.452364 4.716660 1.088106 17 H 4.326169 5.023612 4.120837 5.028224 1.087792 18 H 5.494531 6.094688 5.554613 6.149641 1.089346 19 O 4.948216 5.096805 5.069687 5.887257 2.434753 20 O 5.224979 5.430674 5.069425 6.216278 2.730681 21 O 2.934534 2.618659 3.402031 3.884600 3.794615 22 O 3.841607 3.393819 3.992584 4.883776 4.455287 23 H 4.602887 4.246102 4.778152 5.635858 4.340926 16 17 18 19 20 16 H 0.000000 17 H 1.771409 0.000000 18 H 1.762252 1.767495 0.000000 19 O 3.374310 2.800437 2.575032 0.000000 20 O 3.794143 2.590332 2.851407 1.299960 0.000000 21 O 4.194665 4.048102 4.570958 2.825725 3.477443 22 O 5.101895 4.495885 5.105650 2.886230 3.165408 23 H 5.097730 4.491966 4.804624 2.339871 2.739590 21 22 23 21 O 0.000000 22 O 1.419728 0.000000 23 H 1.882435 0.964459 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 1 0 -0.721452 -0.113077 2.287374 2 6 0 -0.961743 -0.959131 1.646906 3 1 0 -0.287515 -1.778499 1.890243 4 1 0 -1.981050 -1.284050 1.850846 5 6 0 -0.815711 -0.589624 0.183661 6 6 0 0.559669 0.019396 -0.153258 7 1 0 0.517966 0.398250 -1.176987 8 6 0 1.717668 -0.960717 -0.006516 9 1 0 1.461178 -1.891512 -0.512410 10 1 0 1.845121 -1.198251 1.051689 11 6 0 3.017415 -0.406758 -0.574594 12 1 0 3.284293 0.529699 -0.088383 13 1 0 2.924394 -0.217173 -1.644776 14 1 0 3.833841 -1.113035 -0.428229 15 6 0 -1.193382 -1.731569 -0.742631 16 1 0 -0.633375 -2.625817 -0.476759 17 1 0 -0.994039 -1.485244 -1.783245 18 1 0 -2.254542 -1.953545 -0.636134 19 8 0 -1.811301 0.497286 0.017894 20 8 0 -2.018333 0.826923 -1.222417 21 8 0 0.858860 1.110523 0.709924 22 8 0 0.415664 2.329689 0.133002 23 1 0 -0.497436 2.387299 0.438141 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6134192 1.0841995 0.8658496 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 618.4206546311 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 618.4043726371 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.62D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p32.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000499 0.000217 -0.000086 Ang= 0.06 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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(UwB97XD) = -537.183103224 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000506 -0.000007294 0.000001119 2 6 0.000005177 0.000005657 0.000012771 3 1 0.000002267 0.000005601 0.000000182 4 1 0.000002798 0.000000398 -0.000002653 5 6 -0.000023904 0.000058106 -0.000027442 6 6 -0.000002595 0.000016420 0.000015006 7 1 -0.000005804 -0.000007229 0.000005752 8 6 0.000002680 -0.000018689 0.000000289 9 1 0.000014871 0.000004468 0.000004481 10 1 -0.000007571 0.000001762 -0.000000328 11 6 0.000009533 0.000001736 0.000000849 12 1 0.000002049 -0.000001898 -0.000001813 13 1 0.000000506 -0.000001746 0.000003591 14 1 -0.000004771 0.000003122 -0.000001480 15 6 -0.000007669 -0.000000334 -0.000009707 16 1 -0.000011631 0.000003203 -0.000003851 17 1 -0.000001324 0.000000509 -0.000005071 18 1 0.000003766 0.000004862 -0.000002004 19 8 0.000021920 -0.000027742 0.000053827 20 8 0.000001372 -0.000016115 -0.000030978 21 8 0.000026995 -0.000056966 0.000000274 22 8 -0.000051016 0.000025522 -0.000007433 23 1 0.000021848 0.000006646 -0.000005383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058106 RMS 0.000017055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053424 RMS 0.000011785 Search for a local minimum. Step number 8 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.61D-07 DEPred=-2.78D-07 R= 5.78D-01 Trust test= 5.78D-01 RLast= 8.50D-03 DXMaxT set to 4.63D-01 ITU= 0 1 0 1 0 0 1 0 Eigenvalues --- 0.00274 0.00322 0.00332 0.00403 0.00519 Eigenvalues --- 0.00695 0.01191 0.01486 0.03577 0.03723 Eigenvalues --- 0.04125 0.04823 0.05157 0.05521 0.05531 Eigenvalues --- 0.05542 0.05634 0.05764 0.05787 0.06270 Eigenvalues --- 0.07375 0.08240 0.08616 0.12226 0.15605 Eigenvalues --- 0.15925 0.15981 0.16000 0.16000 0.16000 Eigenvalues --- 0.16008 0.16052 0.16078 0.16279 0.17065 Eigenvalues --- 0.17448 0.18786 0.21231 0.21886 0.22808 Eigenvalues --- 0.26556 0.28552 0.29115 0.29320 0.29759 Eigenvalues --- 0.32684 0.33638 0.33980 0.34018 0.34065 Eigenvalues --- 0.34146 0.34219 0.34255 0.34291 0.34337 Eigenvalues --- 0.34371 0.34427 0.34670 0.35485 0.37838 Eigenvalues --- 0.41932 0.50917 0.56558 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-4.00628563D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.86932 0.22280 -0.05015 -0.04104 -0.00093 Iteration 1 RMS(Cart)= 0.00076407 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05603 0.00000 0.00001 -0.00004 -0.00002 2.05600 R2 2.05725 0.00000 0.00002 -0.00007 -0.00005 2.05720 R3 2.05811 0.00000 0.00002 -0.00005 -0.00003 2.05808 R4 2.86526 0.00001 -0.00002 0.00007 0.00004 2.86530 R5 2.91293 -0.00001 0.00000 0.00013 0.00013 2.91306 R6 2.86883 0.00001 0.00000 0.00005 0.00005 2.86888 R7 2.80295 -0.00005 -0.00003 -0.00039 -0.00042 2.80253 R8 2.06430 -0.00001 0.00002 -0.00004 -0.00002 2.06428 R9 2.88028 0.00002 -0.00005 0.00011 0.00006 2.88034 R10 2.68923 -0.00003 0.00002 -0.00020 -0.00017 2.68906 R11 2.05980 -0.00001 0.00002 -0.00008 -0.00006 2.05974 R12 2.06358 0.00000 0.00002 -0.00006 -0.00004 2.06354 R13 2.87768 0.00001 -0.00001 0.00002 0.00000 2.87768 R14 2.05675 0.00000 0.00002 -0.00006 -0.00004 2.05671 R15 2.06135 0.00000 0.00002 -0.00005 -0.00004 2.06131 R16 2.05868 -0.00001 0.00002 -0.00005 -0.00003 2.05864 R17 2.05622 -0.00001 0.00001 -0.00007 -0.00006 2.05616 R18 2.05563 0.00000 0.00002 -0.00003 -0.00002 2.05561 R19 2.05857 -0.00001 0.00002 -0.00005 -0.00003 2.05853 R20 2.45657 0.00003 0.00004 0.00005 0.00009 2.45665 R21 2.68290 0.00004 0.00003 -0.00003 0.00000 2.68290 R22 1.82256 -0.00002 0.00005 -0.00012 -0.00008 1.82249 A1 1.89327 0.00000 0.00001 -0.00003 -0.00002 1.89325 A2 1.90547 0.00000 0.00001 -0.00002 -0.00001 1.90546 A3 1.93619 0.00001 0.00000 0.00004 0.00004 1.93622 A4 1.88940 0.00000 0.00002 -0.00002 0.00000 1.88940 A5 1.91716 0.00000 -0.00005 0.00007 0.00003 1.91719 A6 1.92150 0.00000 0.00001 -0.00004 -0.00003 1.92146 A7 1.97486 -0.00002 -0.00002 -0.00009 -0.00011 1.97475 A8 1.96228 0.00002 0.00000 0.00002 0.00001 1.96229 A9 1.79444 0.00000 0.00002 0.00002 0.00003 1.79448 A10 1.96687 0.00001 0.00000 -0.00002 -0.00002 1.96685 A11 1.85976 0.00001 -0.00001 0.00015 0.00015 1.85990 A12 1.89234 -0.00002 0.00002 -0.00006 -0.00004 1.89230 A13 1.88367 -0.00001 0.00003 -0.00011 -0.00009 1.88359 A14 1.98536 0.00002 -0.00007 0.00018 0.00011 1.98547 A15 1.93686 -0.00001 0.00002 0.00004 0.00006 1.93692 A16 1.92010 0.00000 0.00003 0.00004 0.00007 1.92018 A17 1.88657 0.00001 0.00001 0.00001 0.00002 1.88659 A18 1.84930 -0.00001 -0.00001 -0.00016 -0.00017 1.84913 A19 1.90250 0.00001 0.00001 0.00004 0.00005 1.90255 A20 1.89848 -0.00001 -0.00002 -0.00001 -0.00004 1.89844 A21 1.95911 0.00000 -0.00005 0.00014 0.00009 1.95920 A22 1.86656 0.00000 0.00001 -0.00001 0.00000 1.86656 A23 1.91596 -0.00001 0.00005 -0.00012 -0.00007 1.91589 A24 1.91879 0.00000 0.00001 -0.00004 -0.00004 1.91875 A25 1.93439 0.00000 0.00000 -0.00001 0.00000 1.93439 A26 1.93524 0.00000 0.00001 -0.00002 -0.00001 1.93523 A27 1.93231 0.00000 -0.00003 0.00006 0.00003 1.93234 A28 1.88562 0.00000 0.00001 0.00000 0.00000 1.88562 A29 1.89024 0.00000 0.00000 -0.00001 -0.00001 1.89023 A30 1.88430 0.00000 0.00001 -0.00003 -0.00001 1.88429 A31 1.91885 0.00001 0.00000 0.00003 0.00002 1.91888 A32 1.94741 0.00000 -0.00002 0.00007 0.00005 1.94745 A33 1.91343 0.00000 0.00000 -0.00005 -0.00005 1.91337 A34 1.90237 0.00000 0.00001 0.00003 0.00004 1.90241 A35 1.88598 0.00000 0.00002 -0.00002 0.00000 1.88598 A36 1.89460 0.00000 0.00000 -0.00006 -0.00006 1.89455 A37 1.98160 -0.00005 -0.00008 0.00000 -0.00008 1.98152 A38 1.92443 -0.00001 0.00003 -0.00007 -0.00004 1.92439 A39 1.79084 0.00001 0.00001 0.00005 0.00006 1.79090 D1 0.92606 0.00000 0.00005 -0.00003 0.00002 0.92609 D2 -3.10421 0.00001 0.00003 -0.00012 -0.00009 -3.10430 D3 -1.07277 -0.00001 0.00006 -0.00018 -0.00012 -1.07289 D4 -1.16696 0.00000 0.00007 -0.00006 0.00001 -1.16695 D5 1.08595 0.00001 0.00005 -0.00016 -0.00011 1.08585 D6 3.11739 -0.00001 0.00008 -0.00021 -0.00013 3.11726 D7 3.03720 0.00000 0.00006 -0.00005 0.00001 3.03721 D8 -0.99307 0.00001 0.00005 -0.00015 -0.00010 -0.99317 D9 1.03837 -0.00001 0.00007 -0.00020 -0.00013 1.03824 D10 -2.98580 0.00000 -0.00048 -0.00039 -0.00087 -2.98667 D11 1.16165 -0.00001 -0.00049 -0.00047 -0.00097 1.16068 D12 -0.92167 0.00000 -0.00044 -0.00042 -0.00086 -0.92253 D13 1.04682 -0.00001 -0.00046 -0.00031 -0.00077 1.04605 D14 -1.08891 -0.00002 -0.00047 -0.00040 -0.00087 -1.08978 D15 3.11096 -0.00001 -0.00042 -0.00034 -0.00077 3.11019 D16 -1.02655 0.00001 -0.00048 -0.00032 -0.00080 -1.02735 D17 3.12090 -0.00001 -0.00049 -0.00041 -0.00090 3.12000 D18 1.03758 0.00000 -0.00044 -0.00035 -0.00079 1.03679 D19 -0.93403 0.00001 0.00002 0.00088 0.00091 -0.93312 D20 -3.04687 0.00000 0.00003 0.00079 0.00081 -3.04606 D21 1.13690 0.00001 0.00004 0.00084 0.00089 1.13778 D22 1.32303 0.00000 -0.00001 0.00076 0.00075 1.32378 D23 -0.78982 -0.00001 0.00000 0.00066 0.00066 -0.78916 D24 -2.88924 0.00000 0.00001 0.00072 0.00073 -2.88851 D25 -2.90590 0.00001 -0.00001 0.00089 0.00089 -2.90501 D26 1.26444 0.00000 0.00000 0.00079 0.00079 1.26524 D27 -0.83497 0.00000 0.00002 0.00085 0.00087 -0.83410 D28 -2.95628 0.00000 0.00029 0.00137 0.00166 -2.95462 D29 1.24602 0.00002 0.00030 0.00140 0.00170 1.24772 D30 -0.87545 0.00001 0.00030 0.00137 0.00167 -0.87378 D31 0.84084 0.00001 0.00032 -0.00011 0.00021 0.84105 D32 -1.18855 0.00001 0.00031 -0.00011 0.00020 -1.18834 D33 2.96735 0.00001 0.00035 -0.00014 0.00022 2.96757 D34 -1.27468 0.00000 0.00031 -0.00012 0.00019 -1.27449 D35 2.97911 0.00000 0.00031 -0.00012 0.00019 2.97930 D36 0.85182 0.00000 0.00035 -0.00015 0.00020 0.85202 D37 2.97328 0.00000 0.00029 -0.00006 0.00023 2.97351 D38 0.94389 0.00000 0.00028 -0.00006 0.00022 0.94412 D39 -1.18340 0.00000 0.00033 -0.00009 0.00024 -1.18316 D40 -1.60003 0.00002 0.00005 0.00131 0.00136 -1.59866 D41 0.46235 0.00001 0.00010 0.00121 0.00130 0.46366 D42 2.52006 0.00001 0.00013 0.00117 0.00131 2.52136 D43 1.01198 -0.00001 -0.00007 0.00008 0.00001 1.01199 D44 -1.08213 -0.00001 -0.00009 0.00010 0.00001 -1.08212 D45 3.10996 -0.00001 -0.00009 0.00010 0.00002 3.10998 D46 3.13079 0.00000 -0.00006 0.00015 0.00008 3.13088 D47 1.03668 0.00000 -0.00008 0.00017 0.00009 1.03677 D48 -1.05441 0.00000 -0.00008 0.00017 0.00009 -1.05432 D49 -1.10369 0.00000 -0.00001 0.00003 0.00002 -1.10367 D50 3.08539 0.00000 -0.00003 0.00005 0.00002 3.08541 D51 0.99429 0.00000 -0.00003 0.00006 0.00003 0.99432 D52 1.53044 0.00001 -0.00016 0.00024 0.00008 1.53053 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002780 0.001800 NO RMS Displacement 0.000764 0.001200 YES Predicted change in Energy=-9.806938D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.713587 -0.121630 2.289672 2 6 0 -0.953601 -0.966825 1.647988 3 1 0 -0.277211 -1.785314 1.888147 4 1 0 -1.971786 -1.294200 1.853515 5 6 0 -0.811605 -0.594025 0.185157 6 6 0 0.561900 0.018446 -0.153466 7 1 0 0.517428 0.398519 -1.176615 8 6 0 1.722430 -0.959211 -0.010024 9 1 0 1.467301 -1.889884 -0.516761 10 1 0 1.852172 -1.197892 1.047625 11 6 0 3.020010 -0.401564 -0.579450 12 1 0 3.285586 0.534794 -0.092380 13 1 0 2.924804 -0.210705 -1.649193 14 1 0 3.838256 -1.106189 -0.435426 15 6 0 -1.188935 -1.734885 -0.742653 16 1 0 -0.627156 -2.628730 -0.479302 17 1 0 -0.991686 -1.486363 -1.783134 18 1 0 -2.249566 -1.958675 -0.634876 19 8 0 -1.809718 0.490932 0.023793 20 8 0 -2.021564 0.821218 -1.215580 21 8 0 0.860349 1.109022 0.710517 22 8 0 0.411863 2.327751 0.136766 23 1 0 -0.500461 2.382258 0.444655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087989 0.000000 3 H 1.766209 1.088626 0.000000 4 H 1.774322 1.089089 1.764647 0.000000 5 C 2.159108 1.516251 2.145909 2.149344 0.000000 6 C 2.759603 2.552007 2.850586 3.488634 1.541525 7 H 3.714983 3.465037 3.846212 4.271203 2.146135 8 C 3.453161 3.148048 2.878205 4.151171 2.567643 9 H 3.969769 3.376233 2.972851 4.219048 2.713919 10 H 3.046989 2.878575 2.363433 3.909142 2.864300 11 C 4.716988 4.590271 4.344590 5.624423 3.911897 12 H 4.700899 4.822287 4.690300 5.896752 4.258901 13 H 5.362880 5.146373 5.024447 6.117149 4.180016 14 H 5.395812 5.227039 4.774648 6.247494 4.718966 15 C 3.467498 2.521996 2.784761 2.747206 1.518148 16 H 3.736340 2.719165 2.537445 3.005167 2.148384 17 H 4.304368 3.470442 3.752087 3.771304 2.168609 18 H 3.779808 2.806201 3.207162 2.590517 2.145334 19 O 2.590549 2.344355 3.317483 2.561415 1.483037 20 O 3.858311 3.540857 4.412472 3.727843 2.330017 21 O 2.546667 2.911771 3.325363 3.886246 2.443727 22 O 3.449799 3.873308 4.523214 4.663426 3.167963 23 H 3.117525 3.587437 4.416126 4.203097 3.003732 6 7 8 9 10 6 C 0.000000 7 H 1.092368 0.000000 8 C 1.524211 2.157868 0.000000 9 H 2.143236 2.564070 1.089966 0.000000 10 H 2.141705 3.045868 1.091981 1.753363 0.000000 11 C 2.529857 2.694375 1.522803 2.151727 2.155308 12 H 2.772871 2.976044 2.163860 3.060281 2.521207 13 H 2.805892 2.527834 2.166296 2.495267 3.065600 14 H 3.475459 3.720404 2.163166 2.498443 2.480398 15 C 2.546907 2.766119 3.100720 2.670327 3.569565 16 H 2.920199 3.310673 2.920286 2.221272 3.244360 17 H 2.708117 2.489593 3.284545 2.795201 4.022927 18 H 3.470606 3.675065 4.143202 3.719380 4.498206 19 O 2.424713 2.620139 3.818393 4.086482 4.160504 20 O 2.906341 2.574233 4.317498 4.473322 4.919831 21 O 1.422988 2.045403 2.353710 3.296671 2.533615 22 O 2.332303 2.336247 3.541645 4.396532 3.915905 23 H 2.659693 2.756780 4.038984 4.800792 4.326191 11 12 13 14 15 11 C 0.000000 12 H 1.088363 0.000000 13 H 1.090799 1.763406 0.000000 14 H 1.089387 1.765205 1.763381 0.000000 15 C 4.418099 5.059214 4.479709 5.075657 0.000000 16 H 4.274590 5.046498 4.453304 4.718046 1.088075 17 H 4.326587 5.023822 4.121182 5.028836 1.087783 18 H 5.495098 6.095047 5.555029 6.150454 1.089328 19 O 4.948406 5.096817 5.070195 5.887383 2.434558 20 O 5.226598 5.432262 5.071435 6.217799 2.729578 21 O 2.934284 2.618427 3.401748 3.884363 3.794611 22 O 3.842468 3.394921 3.993530 4.884620 4.454318 23 H 4.603496 4.246844 4.779132 5.636335 4.339881 16 17 18 19 20 16 H 0.000000 17 H 1.771401 0.000000 18 H 1.762212 1.767438 0.000000 19 O 3.373996 2.800688 2.574468 0.000000 20 O 3.793233 2.589922 2.849036 1.300005 0.000000 21 O 4.195132 4.047759 4.570823 2.825399 3.478233 22 O 5.101549 4.494823 5.104125 2.884803 3.165447 23 H 5.097033 4.491166 4.802963 2.338459 2.739888 21 22 23 21 O 0.000000 22 O 1.419729 0.000000 23 H 1.882449 0.964418 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 1 0 -0.720056 -0.114006 2.287560 2 6 0 -0.960586 -0.959789 1.646846 3 1 0 -0.286197 -1.779187 1.889526 4 1 0 -1.979757 -1.284861 1.851132 5 6 0 -0.815322 -0.589668 0.183655 6 6 0 0.559951 0.019593 -0.153575 7 1 0 0.517996 0.398070 -1.177423 8 6 0 1.718339 -0.960064 -0.006506 9 1 0 1.462294 -1.891075 -0.512161 10 1 0 1.845777 -1.197256 1.051757 11 6 0 3.017984 -0.405859 -0.574581 12 1 0 3.284520 0.530784 -0.088585 13 1 0 2.925010 -0.216575 -1.644800 14 1 0 3.834614 -1.111824 -0.427975 15 6 0 -1.193240 -1.731321 -0.742939 16 1 0 -0.633649 -2.625815 -0.477144 17 1 0 -0.993700 -1.484890 -1.783481 18 1 0 -2.254488 -1.952887 -0.636647 19 8 0 -1.811053 0.496946 0.018770 20 8 0 -2.020103 0.825603 -1.221510 21 8 0 0.859003 1.111010 0.709137 22 8 0 0.413873 2.329658 0.132607 23 1 0 -0.498879 2.386431 0.438814 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6139332 1.0840233 0.8657449 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 618.4289945534 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 618.4127128226 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.62D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p32.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000013 -0.000115 -0.000207 Ang= -0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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(UwB97XD) = -537.183103278 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000002342 0.000005499 0.000004597 2 6 0.000001030 0.000002822 0.000000230 3 1 0.000010175 -0.000005108 0.000002511 4 1 -0.000007265 -0.000002626 0.000001899 5 6 0.000019784 -0.000021400 -0.000006697 6 6 -0.000019076 0.000008107 0.000000091 7 1 0.000002453 -0.000002086 -0.000011101 8 6 -0.000011637 -0.000014077 -0.000000549 9 1 -0.000007879 -0.000017566 -0.000003961 10 1 -0.000006869 -0.000000297 0.000009732 11 6 -0.000005292 0.000011554 -0.000002047 12 1 0.000005713 0.000008434 0.000002214 13 1 0.000000517 0.000001915 -0.000009332 14 1 -0.000001347 -0.000008032 0.000002422 15 6 0.000012754 0.000003021 -0.000000817 16 1 0.000010149 -0.000012080 0.000000107 17 1 0.000000122 -0.000001301 -0.000004844 18 1 -0.000005782 -0.000001645 0.000000502 19 8 -0.000009989 0.000024799 0.000003136 20 8 0.000000409 0.000007169 -0.000001992 21 8 0.000018328 -0.000026300 0.000026884 22 8 0.000006343 0.000040267 -0.000020523 23 1 -0.000014984 -0.000001069 0.000007537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040267 RMS 0.000011034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042477 RMS 0.000009765 Search for a local minimum. Step number 9 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -5.35D-08 DEPred=-9.81D-08 R= 5.46D-01 Trust test= 5.46D-01 RLast= 5.20D-03 DXMaxT set to 4.63D-01 ITU= 0 0 1 0 1 0 0 1 0 Eigenvalues --- 0.00279 0.00322 0.00326 0.00417 0.00539 Eigenvalues --- 0.00702 0.01087 0.01439 0.03568 0.03708 Eigenvalues --- 0.04118 0.04825 0.05271 0.05525 0.05537 Eigenvalues --- 0.05576 0.05634 0.05767 0.05796 0.06273 Eigenvalues --- 0.07515 0.08334 0.08610 0.12194 0.15620 Eigenvalues --- 0.15889 0.15995 0.16000 0.16000 0.16003 Eigenvalues --- 0.16036 0.16064 0.16146 0.16340 0.17200 Eigenvalues --- 0.17471 0.19640 0.21314 0.22369 0.24275 Eigenvalues --- 0.27677 0.28671 0.29202 0.29731 0.30072 Eigenvalues --- 0.32230 0.33915 0.33986 0.34051 0.34132 Eigenvalues --- 0.34179 0.34222 0.34257 0.34311 0.34369 Eigenvalues --- 0.34395 0.34567 0.35215 0.35674 0.37546 Eigenvalues --- 0.42741 0.51643 0.56993 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.06903179D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.69046 0.29857 0.05419 -0.01427 -0.02895 Iteration 1 RMS(Cart)= 0.00023957 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05600 0.00001 0.00002 0.00000 0.00001 2.05602 R2 2.05720 0.00001 0.00002 0.00000 0.00002 2.05723 R3 2.05808 0.00001 0.00002 0.00000 0.00002 2.05810 R4 2.86530 0.00001 -0.00002 0.00005 0.00003 2.86533 R5 2.91306 -0.00003 -0.00004 -0.00002 -0.00006 2.91300 R6 2.86888 0.00001 -0.00001 0.00004 0.00002 2.86891 R7 2.80253 0.00003 0.00008 -0.00001 0.00007 2.80260 R8 2.06428 0.00001 0.00002 0.00000 0.00002 2.06429 R9 2.88034 -0.00001 -0.00004 0.00004 -0.00001 2.88033 R10 2.68906 0.00002 0.00005 -0.00002 0.00004 2.68909 R11 2.05974 0.00002 0.00003 0.00000 0.00003 2.05977 R12 2.06354 0.00001 0.00002 0.00000 0.00002 2.06356 R13 2.87768 0.00001 -0.00001 0.00003 0.00003 2.87771 R14 2.05671 0.00001 0.00002 0.00000 0.00002 2.05673 R15 2.06131 0.00001 0.00002 0.00000 0.00002 2.06133 R16 2.05864 0.00000 0.00002 -0.00001 0.00001 2.05865 R17 2.05616 0.00002 0.00003 0.00001 0.00003 2.05619 R18 2.05561 0.00000 0.00001 0.00000 0.00001 2.05562 R19 2.05853 0.00001 0.00002 -0.00001 0.00001 2.05854 R20 2.45665 0.00000 0.00001 0.00002 0.00003 2.45668 R21 2.68290 0.00004 0.00001 0.00011 0.00012 2.68302 R22 1.82249 0.00002 0.00005 -0.00003 0.00002 1.82251 A1 1.89325 0.00000 0.00001 -0.00004 -0.00002 1.89323 A2 1.90546 0.00000 0.00000 0.00000 0.00000 1.90547 A3 1.93622 0.00000 -0.00001 0.00001 0.00000 1.93622 A4 1.88940 0.00000 0.00001 0.00000 0.00002 1.88941 A5 1.91719 0.00000 -0.00003 0.00002 -0.00001 1.91718 A6 1.92146 0.00000 0.00001 0.00000 0.00001 1.92147 A7 1.97475 0.00000 0.00002 -0.00007 -0.00005 1.97470 A8 1.96229 0.00000 0.00000 0.00002 0.00002 1.96231 A9 1.79448 0.00000 0.00000 0.00001 0.00001 1.79449 A10 1.96685 -0.00001 -0.00001 -0.00006 -0.00007 1.96679 A11 1.85990 0.00000 -0.00006 0.00007 0.00001 1.85991 A12 1.89230 0.00001 0.00005 0.00005 0.00010 1.89240 A13 1.88359 0.00001 0.00003 0.00001 0.00004 1.88363 A14 1.98547 -0.00004 -0.00007 -0.00008 -0.00015 1.98532 A15 1.93692 0.00002 -0.00002 0.00008 0.00006 1.93698 A16 1.92018 0.00001 0.00000 0.00001 0.00001 1.92018 A17 1.88659 0.00000 0.00001 0.00007 0.00007 1.88666 A18 1.84913 0.00001 0.00006 -0.00007 -0.00002 1.84911 A19 1.90255 0.00000 -0.00002 0.00005 0.00003 1.90258 A20 1.89844 0.00000 0.00001 -0.00006 -0.00006 1.89838 A21 1.95920 -0.00001 -0.00005 0.00002 -0.00003 1.95917 A22 1.86656 0.00000 0.00001 -0.00002 -0.00001 1.86655 A23 1.91589 0.00001 0.00004 0.00000 0.00004 1.91593 A24 1.91875 0.00001 0.00002 0.00001 0.00003 1.91878 A25 1.93439 0.00001 0.00000 0.00004 0.00004 1.93442 A26 1.93523 0.00000 0.00001 0.00001 0.00001 1.93524 A27 1.93234 -0.00001 -0.00003 -0.00003 -0.00006 1.93229 A28 1.88562 0.00000 0.00000 0.00000 0.00000 1.88562 A29 1.89023 0.00000 0.00000 0.00000 0.00000 1.89023 A30 1.88429 0.00000 0.00001 -0.00001 0.00000 1.88429 A31 1.91888 0.00000 -0.00001 0.00002 0.00000 1.91888 A32 1.94745 0.00000 -0.00002 0.00003 0.00001 1.94747 A33 1.91337 0.00000 0.00001 0.00000 0.00001 1.91338 A34 1.90241 0.00000 -0.00001 -0.00002 -0.00002 1.90239 A35 1.88598 0.00000 0.00002 -0.00002 0.00000 1.88598 A36 1.89455 0.00000 0.00001 -0.00002 -0.00001 1.89454 A37 1.98152 0.00001 -0.00002 0.00002 0.00000 1.98153 A38 1.92439 0.00001 0.00002 0.00000 0.00002 1.92441 A39 1.79090 0.00000 -0.00002 -0.00001 -0.00003 1.79087 D1 0.92609 0.00000 -0.00001 0.00023 0.00022 0.92631 D2 -3.10430 -0.00001 0.00000 0.00010 0.00010 -3.10420 D3 -1.07289 0.00001 0.00005 0.00017 0.00023 -1.07266 D4 -1.16695 0.00001 0.00000 0.00025 0.00026 -1.16670 D5 1.08585 -0.00001 0.00001 0.00012 0.00013 1.08597 D6 3.11726 0.00001 0.00006 0.00019 0.00026 3.11752 D7 3.03721 0.00000 0.00000 0.00024 0.00023 3.03745 D8 -0.99317 -0.00001 0.00000 0.00010 0.00011 -0.99307 D9 1.03824 0.00001 0.00006 0.00018 0.00024 1.03848 D10 -2.98667 0.00000 0.00010 -0.00001 0.00009 -2.98658 D11 1.16068 0.00000 0.00013 0.00003 0.00016 1.16083 D12 -0.92253 0.00001 0.00012 0.00012 0.00024 -0.92229 D13 1.04605 0.00000 0.00010 0.00008 0.00018 1.04623 D14 -1.08978 0.00001 0.00012 0.00012 0.00024 -1.08954 D15 3.11019 0.00001 0.00011 0.00021 0.00033 3.11052 D16 -1.02735 -0.00001 0.00008 0.00001 0.00009 -1.02726 D17 3.12000 0.00000 0.00011 0.00004 0.00015 3.12015 D18 1.03679 0.00000 0.00010 0.00013 0.00024 1.03703 D19 -0.93312 0.00000 -0.00021 0.00017 -0.00004 -0.93316 D20 -3.04606 0.00000 -0.00018 0.00016 -0.00002 -3.04608 D21 1.13778 0.00000 -0.00020 0.00016 -0.00003 1.13775 D22 1.32378 0.00000 -0.00019 0.00003 -0.00016 1.32362 D23 -0.78916 0.00000 -0.00016 0.00002 -0.00014 -0.78931 D24 -2.88851 0.00000 -0.00018 0.00002 -0.00015 -2.88866 D25 -2.90501 0.00000 -0.00024 0.00012 -0.00012 -2.90513 D26 1.26524 0.00000 -0.00021 0.00011 -0.00011 1.26513 D27 -0.83410 0.00000 -0.00023 0.00011 -0.00011 -0.83422 D28 -2.95462 -0.00001 -0.00053 0.00009 -0.00044 -2.95506 D29 1.24772 -0.00001 -0.00053 0.00014 -0.00039 1.24733 D30 -0.87378 0.00000 -0.00051 0.00014 -0.00037 -0.87415 D31 0.84105 -0.00001 0.00002 -0.00005 -0.00003 0.84102 D32 -1.18834 0.00000 0.00002 -0.00003 -0.00001 -1.18835 D33 2.96757 0.00000 0.00003 -0.00001 0.00002 2.96758 D34 -1.27449 0.00000 0.00003 -0.00002 0.00002 -1.27448 D35 2.97930 0.00000 0.00003 0.00001 0.00004 2.97934 D36 0.85202 0.00000 0.00004 0.00003 0.00006 0.85209 D37 2.97351 0.00000 -0.00001 -0.00006 -0.00007 2.97345 D38 0.94412 0.00000 -0.00001 -0.00003 -0.00004 0.94407 D39 -1.18316 0.00000 0.00000 -0.00002 -0.00002 -1.18318 D40 -1.59866 -0.00002 -0.00024 0.00019 -0.00005 -1.59871 D41 0.46366 0.00000 -0.00021 0.00029 0.00008 0.46374 D42 2.52136 0.00002 -0.00017 0.00029 0.00012 2.52148 D43 1.01199 0.00000 -0.00003 0.00003 0.00001 1.01199 D44 -1.08212 0.00000 -0.00004 0.00001 -0.00003 -1.08215 D45 3.10998 0.00000 -0.00004 0.00004 0.00000 3.10998 D46 3.13088 0.00000 -0.00006 0.00010 0.00005 3.13092 D47 1.03677 0.00000 -0.00007 0.00008 0.00001 1.03678 D48 -1.05432 0.00000 -0.00007 0.00011 0.00004 -1.05428 D49 -1.10367 0.00000 -0.00001 0.00009 0.00008 -1.10359 D50 3.08541 0.00000 -0.00002 0.00007 0.00004 3.08546 D51 0.99432 0.00000 -0.00002 0.00010 0.00007 0.99440 D52 1.53053 0.00000 0.00001 0.00005 0.00006 1.53059 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000808 0.001800 YES RMS Displacement 0.000240 0.001200 YES Predicted change in Energy=-2.398900D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.088 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0886 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0891 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5163 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5415 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5181 -DE/DX = 0.0 ! ! R7 R(5,19) 1.483 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0924 -DE/DX = 0.0 ! ! R9 R(6,8) 1.5242 -DE/DX = 0.0 ! ! R10 R(6,21) 1.423 -DE/DX = 0.0 ! ! R11 R(8,9) 1.09 -DE/DX = 0.0 ! ! R12 R(8,10) 1.092 -DE/DX = 0.0 ! ! R13 R(8,11) 1.5228 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0884 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0908 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0894 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0881 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0878 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0893 -DE/DX = 0.0 ! ! R20 R(19,20) 1.3 -DE/DX = 0.0 ! ! R21 R(21,22) 1.4197 -DE/DX = 0.0 ! ! R22 R(22,23) 0.9644 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.4752 -DE/DX = 0.0 ! ! A2 A(1,2,4) 109.175 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.9374 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.2545 -DE/DX = 0.0 ! ! A5 A(3,2,5) 109.8468 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.0918 -DE/DX = 0.0 ! ! A7 A(2,5,6) 113.1449 -DE/DX = 0.0 ! ! A8 A(2,5,15) 112.431 -DE/DX = 0.0 ! ! A9 A(2,5,19) 102.8159 -DE/DX = 0.0 ! ! A10 A(6,5,15) 112.6923 -DE/DX = 0.0 ! ! A11 A(6,5,19) 106.5645 -DE/DX = 0.0 ! ! A12 A(15,5,19) 108.4208 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.9215 -DE/DX = 0.0 ! ! A14 A(5,6,8) 113.759 -DE/DX = 0.0 ! ! A15 A(5,6,21) 110.9775 -DE/DX = 0.0 ! ! A16 A(7,6,8) 110.018 -DE/DX = 0.0 ! ! A17 A(7,6,21) 108.0935 -DE/DX = 0.0 ! ! A18 A(8,6,21) 105.9472 -DE/DX = 0.0 ! ! A19 A(6,8,9) 109.0083 -DE/DX = 0.0 ! ! A20 A(6,8,10) 108.7726 -DE/DX = 0.0 ! ! A21 A(6,8,11) 112.2538 -DE/DX = 0.0 ! ! A22 A(9,8,10) 106.9461 -DE/DX = 0.0 ! ! A23 A(9,8,11) 109.7724 -DE/DX = 0.0 ! ! A24 A(10,8,11) 109.9364 -DE/DX = 0.0 ! ! A25 A(8,11,12) 110.8322 -DE/DX = 0.0 ! ! A26 A(8,11,13) 110.8803 -DE/DX = 0.0 ! ! A27 A(8,11,14) 110.7151 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.0381 -DE/DX = 0.0 ! ! A29 A(12,11,14) 108.302 -DE/DX = 0.0 ! ! A30 A(13,11,14) 107.9619 -DE/DX = 0.0 ! ! A31 A(5,15,16) 109.9434 -DE/DX = 0.0 ! ! A32 A(5,15,17) 111.5808 -DE/DX = 0.0 ! ! A33 A(5,15,18) 109.6283 -DE/DX = 0.0 ! ! A34 A(16,15,17) 109.0001 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.0587 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.5496 -DE/DX = 0.0 ! ! A37 A(5,19,20) 113.5328 -DE/DX = 0.0 ! ! A38 A(6,21,22) 110.2594 -DE/DX = 0.0 ! ! A39 A(21,22,23) 102.611 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 53.0608 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -177.8633 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -61.4719 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -66.8615 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 62.2144 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 178.6058 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 174.0194 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -56.9047 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 59.4867 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -171.1236 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) 66.502 -DE/DX = 0.0 ! ! D12 D(2,5,6,21) -52.857 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 59.9344 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -62.4399 -DE/DX = 0.0 ! ! D15 D(15,5,6,21) 178.201 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -58.8628 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 178.7628 -DE/DX = 0.0 ! ! D18 D(19,5,6,21) 59.4038 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -53.4639 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) -174.5263 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 65.1902 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 75.8467 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -45.2157 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -165.4992 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -166.4447 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 72.4928 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -47.7907 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -169.2875 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 71.4891 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -50.0639 -DE/DX = 0.0 ! ! D31 D(5,6,8,9) 48.1887 -DE/DX = 0.0 ! ! D32 D(5,6,8,10) -68.0871 -DE/DX = 0.0 ! ! D33 D(5,6,8,11) 170.029 -DE/DX = 0.0 ! ! D34 D(7,6,8,9) -73.023 -DE/DX = 0.0 ! ! D35 D(7,6,8,10) 170.7011 -DE/DX = 0.0 ! ! D36 D(7,6,8,11) 48.8172 -DE/DX = 0.0 ! ! D37 D(21,6,8,9) 170.3697 -DE/DX = 0.0 ! ! D38 D(21,6,8,10) 54.0938 -DE/DX = 0.0 ! ! D39 D(21,6,8,11) -67.7901 -DE/DX = 0.0 ! ! D40 D(5,6,21,22) -91.5967 -DE/DX = 0.0 ! ! D41 D(7,6,21,22) 26.5656 -DE/DX = 0.0 ! ! D42 D(8,6,21,22) 144.4636 -DE/DX = 0.0 ! ! D43 D(6,8,11,12) 57.9825 -DE/DX = 0.0 ! ! D44 D(6,8,11,13) -62.0008 -DE/DX = 0.0 ! ! D45 D(6,8,11,14) 178.1886 -DE/DX = 0.0 ! ! D46 D(9,8,11,12) 179.3859 -DE/DX = 0.0 ! ! D47 D(9,8,11,13) 59.4026 -DE/DX = 0.0 ! ! D48 D(9,8,11,14) -60.408 -DE/DX = 0.0 ! ! D49 D(10,8,11,12) -63.2356 -DE/DX = 0.0 ! ! D50 D(10,8,11,13) 176.7811 -DE/DX = 0.0 ! ! D51 D(10,8,11,14) 56.9705 -DE/DX = 0.0 ! ! D52 D(6,21,22,23) 87.6928 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.713587 -0.121630 2.289672 2 6 0 -0.953601 -0.966825 1.647988 3 1 0 -0.277211 -1.785314 1.888147 4 1 0 -1.971786 -1.294200 1.853515 5 6 0 -0.811605 -0.594025 0.185157 6 6 0 0.561900 0.018446 -0.153466 7 1 0 0.517428 0.398519 -1.176615 8 6 0 1.722430 -0.959211 -0.010024 9 1 0 1.467301 -1.889884 -0.516761 10 1 0 1.852172 -1.197892 1.047625 11 6 0 3.020010 -0.401564 -0.579450 12 1 0 3.285586 0.534794 -0.092380 13 1 0 2.924804 -0.210705 -1.649193 14 1 0 3.838256 -1.106189 -0.435426 15 6 0 -1.188935 -1.734885 -0.742653 16 1 0 -0.627156 -2.628730 -0.479302 17 1 0 -0.991686 -1.486363 -1.783134 18 1 0 -2.249566 -1.958675 -0.634876 19 8 0 -1.809718 0.490932 0.023793 20 8 0 -2.021564 0.821218 -1.215580 21 8 0 0.860349 1.109022 0.710517 22 8 0 0.411863 2.327751 0.136766 23 1 0 -0.500461 2.382258 0.444655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087989 0.000000 3 H 1.766209 1.088626 0.000000 4 H 1.774322 1.089089 1.764647 0.000000 5 C 2.159108 1.516251 2.145909 2.149344 0.000000 6 C 2.759603 2.552007 2.850586 3.488634 1.541525 7 H 3.714983 3.465037 3.846212 4.271203 2.146135 8 C 3.453161 3.148048 2.878205 4.151171 2.567643 9 H 3.969769 3.376233 2.972851 4.219048 2.713919 10 H 3.046989 2.878575 2.363433 3.909142 2.864300 11 C 4.716988 4.590271 4.344590 5.624423 3.911897 12 H 4.700899 4.822287 4.690300 5.896752 4.258901 13 H 5.362880 5.146373 5.024447 6.117149 4.180016 14 H 5.395812 5.227039 4.774648 6.247494 4.718966 15 C 3.467498 2.521996 2.784761 2.747206 1.518148 16 H 3.736340 2.719165 2.537445 3.005167 2.148384 17 H 4.304368 3.470442 3.752087 3.771304 2.168609 18 H 3.779808 2.806201 3.207162 2.590517 2.145334 19 O 2.590549 2.344355 3.317483 2.561415 1.483037 20 O 3.858311 3.540857 4.412472 3.727843 2.330017 21 O 2.546667 2.911771 3.325363 3.886246 2.443727 22 O 3.449799 3.873308 4.523214 4.663426 3.167963 23 H 3.117525 3.587437 4.416126 4.203097 3.003732 6 7 8 9 10 6 C 0.000000 7 H 1.092368 0.000000 8 C 1.524211 2.157868 0.000000 9 H 2.143236 2.564070 1.089966 0.000000 10 H 2.141705 3.045868 1.091981 1.753363 0.000000 11 C 2.529857 2.694375 1.522803 2.151727 2.155308 12 H 2.772871 2.976044 2.163860 3.060281 2.521207 13 H 2.805892 2.527834 2.166296 2.495267 3.065600 14 H 3.475459 3.720404 2.163166 2.498443 2.480398 15 C 2.546907 2.766119 3.100720 2.670327 3.569565 16 H 2.920199 3.310673 2.920286 2.221272 3.244360 17 H 2.708117 2.489593 3.284545 2.795201 4.022927 18 H 3.470606 3.675065 4.143202 3.719380 4.498206 19 O 2.424713 2.620139 3.818393 4.086482 4.160504 20 O 2.906341 2.574233 4.317498 4.473322 4.919831 21 O 1.422988 2.045403 2.353710 3.296671 2.533615 22 O 2.332303 2.336247 3.541645 4.396532 3.915905 23 H 2.659693 2.756780 4.038984 4.800792 4.326191 11 12 13 14 15 11 C 0.000000 12 H 1.088363 0.000000 13 H 1.090799 1.763406 0.000000 14 H 1.089387 1.765205 1.763381 0.000000 15 C 4.418099 5.059214 4.479709 5.075657 0.000000 16 H 4.274590 5.046498 4.453304 4.718046 1.088075 17 H 4.326587 5.023822 4.121182 5.028836 1.087783 18 H 5.495098 6.095047 5.555029 6.150454 1.089328 19 O 4.948406 5.096817 5.070195 5.887383 2.434558 20 O 5.226598 5.432262 5.071435 6.217799 2.729578 21 O 2.934284 2.618427 3.401748 3.884363 3.794611 22 O 3.842468 3.394921 3.993530 4.884620 4.454318 23 H 4.603496 4.246844 4.779132 5.636335 4.339881 16 17 18 19 20 16 H 0.000000 17 H 1.771401 0.000000 18 H 1.762212 1.767438 0.000000 19 O 3.373996 2.800688 2.574468 0.000000 20 O 3.793233 2.589922 2.849036 1.300005 0.000000 21 O 4.195132 4.047759 4.570823 2.825399 3.478233 22 O 5.101549 4.494823 5.104125 2.884803 3.165447 23 H 5.097033 4.491166 4.802963 2.338459 2.739888 21 22 23 21 O 0.000000 22 O 1.419729 0.000000 23 H 1.882449 0.964418 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 1 0 -0.720056 -0.114006 2.287560 2 6 0 -0.960586 -0.959789 1.646846 3 1 0 -0.286197 -1.779187 1.889526 4 1 0 -1.979757 -1.284861 1.851132 5 6 0 -0.815322 -0.589668 0.183655 6 6 0 0.559951 0.019593 -0.153575 7 1 0 0.517996 0.398070 -1.177423 8 6 0 1.718339 -0.960064 -0.006506 9 1 0 1.462294 -1.891075 -0.512161 10 1 0 1.845777 -1.197256 1.051757 11 6 0 3.017984 -0.405859 -0.574581 12 1 0 3.284520 0.530784 -0.088585 13 1 0 2.925010 -0.216575 -1.644800 14 1 0 3.834614 -1.111824 -0.427975 15 6 0 -1.193240 -1.731321 -0.742939 16 1 0 -0.633649 -2.625815 -0.477144 17 1 0 -0.993700 -1.484890 -1.783481 18 1 0 -2.254488 -1.952887 -0.636647 19 8 0 -1.811053 0.496946 0.018770 20 8 0 -2.020103 0.825603 -1.221510 21 8 0 0.859003 1.111010 0.709137 22 8 0 0.413873 2.329658 0.132607 23 1 0 -0.498879 2.386431 0.438814 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6139332 1.0840233 0.8657449 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.37740 -19.32860 -19.31617 -19.30850 -10.37067 Alpha occ. eigenvalues -- -10.35190 -10.29882 -10.29474 -10.29279 -10.27776 Alpha occ. eigenvalues -- -1.31340 -1.23924 -1.03119 -0.99304 -0.89937 Alpha occ. eigenvalues -- -0.86972 -0.81290 -0.78788 -0.71892 -0.67206 Alpha occ. eigenvalues -- -0.64312 -0.62591 -0.60735 -0.58624 -0.56528 Alpha occ. eigenvalues -- -0.55030 -0.54675 -0.51991 -0.50693 -0.50035 Alpha occ. eigenvalues -- -0.48848 -0.48387 -0.47320 -0.45350 -0.44366 Alpha occ. eigenvalues -- -0.43704 -0.42828 -0.38582 -0.38269 -0.37124 Alpha occ. eigenvalues -- -0.35380 Alpha virt. eigenvalues -- 0.02654 0.03394 0.03678 0.04183 0.05210 Alpha virt. eigenvalues -- 0.05353 0.05574 0.05842 0.06385 0.07588 Alpha virt. eigenvalues -- 0.07781 0.08286 0.08708 0.09656 0.10377 Alpha virt. eigenvalues -- 0.11076 0.11174 0.11393 0.11702 0.12067 Alpha virt. eigenvalues -- 0.12362 0.12947 0.13247 0.13896 0.14155 Alpha virt. eigenvalues -- 0.14283 0.14702 0.15194 0.15816 0.16164 Alpha virt. eigenvalues -- 0.16573 0.16893 0.17393 0.17691 0.18374 Alpha virt. eigenvalues -- 0.19120 0.20087 0.20358 0.20690 0.20949 Alpha virt. eigenvalues -- 0.21154 0.21692 0.22175 0.22611 0.22887 Alpha virt. eigenvalues -- 0.23567 0.24126 0.24643 0.25224 0.25831 Alpha virt. eigenvalues -- 0.25855 0.26490 0.26777 0.27225 0.27359 Alpha virt. eigenvalues -- 0.27497 0.28321 0.28421 0.29591 0.30222 Alpha virt. eigenvalues -- 0.30581 0.30762 0.31175 0.31615 0.31833 Alpha virt. eigenvalues -- 0.32316 0.32715 0.33297 0.34479 0.34652 Alpha virt. eigenvalues -- 0.34984 0.35395 0.35581 0.35993 0.36706 Alpha virt. eigenvalues -- 0.37199 0.37748 0.38047 0.38648 0.38901 Alpha virt. eigenvalues -- 0.39477 0.39587 0.40141 0.41044 0.41252 Alpha virt. eigenvalues -- 0.41418 0.41702 0.42580 0.42958 0.43135 Alpha virt. eigenvalues -- 0.43369 0.43533 0.43866 0.44473 0.44724 Alpha virt. eigenvalues -- 0.44756 0.45889 0.46451 0.46755 0.46954 Alpha virt. eigenvalues -- 0.47645 0.47870 0.48357 0.48860 0.49607 Alpha virt. eigenvalues -- 0.49923 0.50335 0.50915 0.50969 0.51685 Alpha virt. eigenvalues -- 0.51906 0.52504 0.52990 0.53556 0.53916 Alpha virt. eigenvalues -- 0.54308 0.55010 0.55449 0.56113 0.56588 Alpha virt. eigenvalues -- 0.57651 0.57748 0.58506 0.59032 0.59513 Alpha virt. eigenvalues -- 0.59684 0.60355 0.60582 0.60980 0.62215 Alpha virt. eigenvalues -- 0.62486 0.62892 0.63564 0.63776 0.64385 Alpha virt. eigenvalues -- 0.64962 0.65096 0.66362 0.66930 0.68383 Alpha virt. eigenvalues -- 0.68929 0.69286 0.70000 0.70479 0.71737 Alpha virt. eigenvalues -- 0.72180 0.72443 0.73554 0.74125 0.75639 Alpha virt. eigenvalues -- 0.75742 0.76238 0.76908 0.77125 0.78134 Alpha virt. eigenvalues -- 0.78460 0.78920 0.79441 0.80383 0.80680 Alpha virt. eigenvalues -- 0.81159 0.81973 0.82508 0.82670 0.83250 Alpha virt. eigenvalues -- 0.83760 0.84365 0.84613 0.84822 0.86165 Alpha virt. eigenvalues -- 0.86533 0.87239 0.87887 0.88454 0.88951 Alpha virt. eigenvalues -- 0.89508 0.90294 0.90344 0.91076 0.91701 Alpha virt. eigenvalues -- 0.92160 0.92375 0.93051 0.93489 0.94317 Alpha virt. eigenvalues -- 0.94694 0.95379 0.95564 0.96526 0.96927 Alpha virt. eigenvalues -- 0.97245 0.98216 0.98479 0.99719 1.00086 Alpha virt. eigenvalues -- 1.00688 1.01220 1.01828 1.01968 1.02362 Alpha virt. eigenvalues -- 1.03185 1.04139 1.05065 1.05395 1.05911 Alpha virt. eigenvalues -- 1.06743 1.07533 1.08110 1.08272 1.08688 Alpha virt. eigenvalues -- 1.09405 1.09824 1.10741 1.11186 1.11640 Alpha virt. eigenvalues -- 1.11755 1.12774 1.13860 1.14741 1.15007 Alpha virt. eigenvalues -- 1.15996 1.16437 1.17109 1.17314 1.18401 Alpha virt. eigenvalues -- 1.18978 1.19915 1.20913 1.21437 1.21815 Alpha virt. eigenvalues -- 1.22659 1.23184 1.23553 1.24568 1.25107 Alpha virt. eigenvalues -- 1.25141 1.25844 1.26328 1.26593 1.28545 Alpha virt. eigenvalues -- 1.29258 1.29397 1.30630 1.31016 1.31141 Alpha virt. eigenvalues -- 1.32192 1.32822 1.33780 1.34909 1.36302 Alpha virt. eigenvalues -- 1.37032 1.37381 1.38198 1.38973 1.39452 Alpha virt. eigenvalues -- 1.40032 1.40295 1.41127 1.42211 1.42563 Alpha virt. eigenvalues -- 1.43125 1.44244 1.44982 1.45143 1.46152 Alpha virt. eigenvalues -- 1.46912 1.47207 1.47482 1.48487 1.49779 Alpha virt. eigenvalues -- 1.50415 1.50605 1.51201 1.51871 1.53006 Alpha virt. eigenvalues -- 1.54025 1.54750 1.55659 1.56047 1.56829 Alpha virt. eigenvalues -- 1.57051 1.57806 1.58329 1.58881 1.59294 Alpha virt. eigenvalues -- 1.60527 1.60923 1.61466 1.61671 1.62435 Alpha virt. eigenvalues -- 1.62713 1.63335 1.63868 1.64546 1.65126 Alpha virt. eigenvalues -- 1.65651 1.67100 1.67718 1.67940 1.68318 Alpha virt. eigenvalues -- 1.68783 1.69564 1.69759 1.70784 1.71731 Alpha virt. eigenvalues -- 1.72122 1.72504 1.73994 1.74380 1.76070 Alpha virt. eigenvalues -- 1.76576 1.77180 1.78218 1.78781 1.79871 Alpha virt. eigenvalues -- 1.80179 1.80949 1.82129 1.82346 1.83350 Alpha virt. eigenvalues -- 1.83588 1.85046 1.85252 1.86056 1.86830 Alpha virt. eigenvalues -- 1.86878 1.88154 1.88597 1.89277 1.90627 Alpha virt. eigenvalues -- 1.91430 1.91828 1.93187 1.93732 1.95118 Alpha virt. eigenvalues -- 1.95282 1.96231 1.97135 1.97959 1.98915 Alpha virt. eigenvalues -- 1.99141 1.99797 2.00481 2.02452 2.03504 Alpha virt. eigenvalues -- 2.04143 2.05176 2.05536 2.08669 2.08735 Alpha virt. eigenvalues -- 2.09039 2.10458 2.11047 2.11945 2.12354 Alpha virt. eigenvalues -- 2.12972 2.13769 2.15144 2.15833 2.16882 Alpha virt. eigenvalues -- 2.17264 2.17572 2.18491 2.19379 2.20253 Alpha virt. eigenvalues -- 2.20925 2.21665 2.22483 2.23804 2.24313 Alpha virt. eigenvalues -- 2.25386 2.26804 2.28284 2.29195 2.29670 Alpha virt. eigenvalues -- 2.31247 2.31736 2.32286 2.33005 2.33523 Alpha virt. eigenvalues -- 2.35395 2.36241 2.37265 2.37879 2.38558 Alpha virt. eigenvalues -- 2.39521 2.40617 2.41959 2.43936 2.44286 Alpha virt. eigenvalues -- 2.45660 2.47290 2.48762 2.49712 2.52167 Alpha virt. eigenvalues -- 2.52912 2.53517 2.55274 2.56224 2.58741 Alpha virt. eigenvalues -- 2.59208 2.62077 2.63784 2.64708 2.65216 Alpha virt. eigenvalues -- 2.66380 2.68060 2.69529 2.70611 2.71901 Alpha virt. eigenvalues -- 2.75537 2.76078 2.78068 2.79927 2.81107 Alpha virt. eigenvalues -- 2.82321 2.83843 2.86170 2.88429 2.88638 Alpha virt. eigenvalues -- 2.90219 2.91892 2.94911 2.95933 2.98057 Alpha virt. eigenvalues -- 2.99298 3.00709 3.02597 3.04513 3.06320 Alpha virt. eigenvalues -- 3.08481 3.11481 3.13300 3.14518 3.16935 Alpha virt. eigenvalues -- 3.18164 3.20019 3.21099 3.23351 3.26365 Alpha virt. eigenvalues -- 3.26973 3.27813 3.28368 3.30693 3.31121 Alpha virt. eigenvalues -- 3.32668 3.33649 3.35016 3.35228 3.38814 Alpha virt. eigenvalues -- 3.39810 3.41646 3.42914 3.43751 3.44206 Alpha virt. eigenvalues -- 3.46157 3.46674 3.47904 3.48404 3.51244 Alpha virt. eigenvalues -- 3.51787 3.52637 3.52934 3.54542 3.55383 Alpha virt. eigenvalues -- 3.56291 3.56341 3.57993 3.58568 3.59853 Alpha virt. eigenvalues -- 3.60276 3.62400 3.63479 3.63719 3.64878 Alpha virt. eigenvalues -- 3.66570 3.67670 3.68431 3.69334 3.69977 Alpha virt. eigenvalues -- 3.71047 3.72089 3.72478 3.74032 3.75759 Alpha virt. eigenvalues -- 3.76058 3.77506 3.78343 3.79448 3.80807 Alpha virt. eigenvalues -- 3.81163 3.82024 3.82934 3.84055 3.86873 Alpha virt. eigenvalues -- 3.88078 3.88740 3.88977 3.90686 3.91236 Alpha virt. eigenvalues -- 3.92964 3.94137 3.94986 3.96276 3.98145 Alpha virt. eigenvalues -- 3.99661 4.00509 4.00679 4.01998 4.03842 Alpha virt. eigenvalues -- 4.04671 4.06076 4.07397 4.07674 4.08504 Alpha virt. eigenvalues -- 4.08697 4.11064 4.12541 4.12805 4.14093 Alpha virt. eigenvalues -- 4.15610 4.16887 4.17976 4.18266 4.20226 Alpha virt. eigenvalues -- 4.20438 4.21855 4.23816 4.24928 4.25790 Alpha virt. eigenvalues -- 4.27016 4.27771 4.28397 4.30076 4.31913 Alpha virt. eigenvalues -- 4.33238 4.33543 4.36138 4.37620 4.38273 Alpha virt. eigenvalues -- 4.39246 4.40664 4.42220 4.44147 4.45920 Alpha virt. eigenvalues -- 4.47390 4.48222 4.48897 4.50472 4.51397 Alpha virt. eigenvalues -- 4.53054 4.55704 4.57699 4.58823 4.59703 Alpha virt. eigenvalues -- 4.61086 4.61616 4.62657 4.64449 4.65411 Alpha virt. eigenvalues -- 4.66242 4.66631 4.67628 4.69228 4.69447 Alpha virt. eigenvalues -- 4.71071 4.72391 4.73818 4.75087 4.75523 Alpha virt. eigenvalues -- 4.78325 4.79466 4.82098 4.83479 4.85727 Alpha virt. eigenvalues -- 4.86096 4.88927 4.89964 4.90603 4.91603 Alpha virt. eigenvalues -- 4.93196 4.93704 4.95590 4.96540 4.98103 Alpha virt. eigenvalues -- 4.99567 4.99771 5.02098 5.04806 5.06255 Alpha virt. eigenvalues -- 5.08276 5.08651 5.10538 5.11075 5.12114 Alpha virt. eigenvalues -- 5.14084 5.14941 5.16112 5.16959 5.18842 Alpha virt. eigenvalues -- 5.20745 5.21588 5.22698 5.23437 5.25556 Alpha virt. eigenvalues -- 5.26247 5.27080 5.29268 5.31403 5.31560 Alpha virt. eigenvalues -- 5.33655 5.35924 5.36580 5.38426 5.38625 Alpha virt. eigenvalues -- 5.40889 5.42343 5.45535 5.46753 5.47672 Alpha virt. eigenvalues -- 5.49460 5.51353 5.54101 5.55626 5.58579 Alpha virt. eigenvalues -- 5.59545 5.60440 5.61331 5.66454 5.69541 Alpha virt. eigenvalues -- 5.73025 5.75038 5.79201 5.81079 5.85259 Alpha virt. eigenvalues -- 5.86215 5.87681 5.90978 5.92629 5.95047 Alpha virt. eigenvalues -- 5.95591 5.97243 5.99413 6.00523 6.03599 Alpha virt. eigenvalues -- 6.04459 6.06537 6.07470 6.08965 6.13606 Alpha virt. eigenvalues -- 6.14311 6.21455 6.26959 6.27986 6.31141 Alpha virt. eigenvalues -- 6.34610 6.36269 6.38536 6.43619 6.48455 Alpha virt. eigenvalues -- 6.52343 6.53921 6.55791 6.56143 6.59939 Alpha virt. eigenvalues -- 6.60243 6.62543 6.65797 6.66328 6.67402 Alpha virt. eigenvalues -- 6.69592 6.70304 6.72257 6.74676 6.74759 Alpha virt. eigenvalues -- 6.79477 6.80802 6.84630 6.85763 6.87414 Alpha virt. eigenvalues -- 6.94445 6.95870 6.96404 6.99494 7.05643 Alpha virt. eigenvalues -- 7.06513 7.08167 7.09787 7.13921 7.16753 Alpha virt. eigenvalues -- 7.19310 7.23827 7.24288 7.28344 7.32138 Alpha virt. eigenvalues -- 7.35178 7.40880 7.47208 7.48887 7.51902 Alpha virt. eigenvalues -- 7.68502 7.80729 7.84443 7.90807 8.03177 Alpha virt. eigenvalues -- 8.24084 8.37529 8.41499 13.89443 15.59150 Alpha virt. eigenvalues -- 15.96678 16.12491 17.55203 17.86089 18.15887 Alpha virt. eigenvalues -- 18.20637 18.43267 19.73150 Beta occ. eigenvalues -- -19.36869 -19.31617 -19.31166 -19.30847 -10.37100 Beta occ. eigenvalues -- -10.35164 -10.29882 -10.29461 -10.29278 -10.27774 Beta occ. eigenvalues -- -1.28523 -1.23882 -1.02877 -0.97119 -0.89147 Beta occ. eigenvalues -- -0.85974 -0.81174 -0.78667 -0.71512 -0.66622 Beta occ. eigenvalues -- -0.64164 -0.61383 -0.58939 -0.57544 -0.55464 Beta occ. eigenvalues -- -0.54897 -0.51919 -0.51352 -0.50510 -0.49313 Beta occ. eigenvalues -- -0.48431 -0.47867 -0.47284 -0.45044 -0.43958 Beta occ. eigenvalues -- -0.43560 -0.42750 -0.38105 -0.36707 -0.35013 Beta virt. eigenvalues -- -0.03824 0.02657 0.03392 0.03700 0.04183 Beta virt. eigenvalues -- 0.05222 0.05357 0.05579 0.05860 0.06402 Beta virt. eigenvalues -- 0.07610 0.07786 0.08318 0.08730 0.09680 Beta virt. eigenvalues -- 0.10387 0.11104 0.11222 0.11405 0.11702 Beta virt. eigenvalues -- 0.12098 0.12399 0.13053 0.13261 0.13947 Beta virt. eigenvalues -- 0.14266 0.14287 0.14729 0.15201 0.15825 Beta virt. eigenvalues -- 0.16212 0.16627 0.17161 0.17404 0.17705 Beta virt. eigenvalues -- 0.18431 0.19165 0.20111 0.20378 0.20734 Beta virt. eigenvalues -- 0.21003 0.21382 0.21906 0.22661 0.22665 Beta virt. eigenvalues -- 0.22930 0.23672 0.24296 0.24767 0.25253 Beta virt. eigenvalues -- 0.25853 0.25881 0.26700 0.26879 0.27385 Beta virt. eigenvalues -- 0.27408 0.27514 0.28331 0.28521 0.29770 Beta virt. eigenvalues -- 0.30414 0.30690 0.30852 0.31205 0.31684 Beta virt. eigenvalues -- 0.31892 0.32411 0.32707 0.33388 0.34502 Beta virt. eigenvalues -- 0.34663 0.34991 0.35411 0.35621 0.36012 Beta virt. eigenvalues -- 0.36705 0.37209 0.37774 0.38114 0.38653 Beta virt. eigenvalues -- 0.38930 0.39487 0.39648 0.40139 0.41064 Beta virt. eigenvalues -- 0.41272 0.41479 0.41745 0.42621 0.42974 Beta virt. eigenvalues -- 0.43183 0.43382 0.43554 0.43905 0.44502 Beta virt. eigenvalues -- 0.44751 0.44803 0.45909 0.46487 0.46789 Beta virt. eigenvalues -- 0.46962 0.47695 0.47885 0.48426 0.48883 Beta virt. eigenvalues -- 0.49620 0.49949 0.50349 0.50912 0.50979 Beta virt. eigenvalues -- 0.51743 0.51928 0.52531 0.52999 0.53569 Beta virt. eigenvalues -- 0.53939 0.54304 0.55023 0.55489 0.56145 Beta virt. eigenvalues -- 0.56597 0.57667 0.57764 0.58545 0.59069 Beta virt. eigenvalues -- 0.59544 0.59818 0.60374 0.60615 0.60985 Beta virt. eigenvalues -- 0.62295 0.62495 0.62903 0.63579 0.63848 Beta virt. eigenvalues -- 0.64538 0.65047 0.65136 0.66408 0.66960 Beta virt. eigenvalues -- 0.68430 0.69014 0.69332 0.70012 0.70507 Beta virt. eigenvalues -- 0.71744 0.72223 0.72456 0.73581 0.74191 Beta virt. eigenvalues -- 0.75712 0.75783 0.76361 0.76932 0.77155 Beta virt. eigenvalues -- 0.78229 0.78534 0.78944 0.79492 0.80432 Beta virt. eigenvalues -- 0.80704 0.81272 0.82015 0.82686 0.82714 Beta virt. eigenvalues -- 0.83325 0.83782 0.84406 0.84667 0.84939 Beta virt. eigenvalues -- 0.86252 0.86671 0.87298 0.87937 0.88477 Beta virt. eigenvalues -- 0.89025 0.89603 0.90317 0.90429 0.91129 Beta virt. eigenvalues -- 0.91741 0.92204 0.92434 0.93102 0.93520 Beta virt. eigenvalues -- 0.94371 0.94762 0.95442 0.95593 0.96600 Beta virt. eigenvalues -- 0.97003 0.97279 0.98356 0.98525 0.99776 Beta virt. eigenvalues -- 1.00118 1.00798 1.01354 1.01918 1.02118 Beta virt. eigenvalues -- 1.02458 1.03319 1.04215 1.05086 1.05420 Beta virt. eigenvalues -- 1.05999 1.06803 1.07560 1.08151 1.08315 Beta virt. eigenvalues -- 1.08731 1.09509 1.09834 1.10801 1.11213 Beta virt. eigenvalues -- 1.11664 1.11850 1.12791 1.13928 1.14800 Beta virt. eigenvalues -- 1.15076 1.16059 1.16471 1.17126 1.17398 Beta virt. eigenvalues -- 1.18448 1.18992 1.19934 1.20991 1.21479 Beta virt. eigenvalues -- 1.21843 1.22714 1.23250 1.23579 1.24632 Beta virt. eigenvalues -- 1.25159 1.25282 1.25900 1.26339 1.26615 Beta virt. eigenvalues -- 1.28560 1.29290 1.29391 1.30670 1.31048 Beta virt. eigenvalues -- 1.31226 1.32270 1.32848 1.33816 1.34944 Beta virt. eigenvalues -- 1.36438 1.37103 1.37529 1.38273 1.38990 Beta virt. eigenvalues -- 1.39527 1.40097 1.40353 1.41179 1.42214 Beta virt. eigenvalues -- 1.42568 1.43313 1.44305 1.45015 1.45187 Beta virt. eigenvalues -- 1.46189 1.46979 1.47315 1.47706 1.48507 Beta virt. eigenvalues -- 1.49896 1.50520 1.50669 1.51317 1.52008 Beta virt. eigenvalues -- 1.53153 1.54061 1.54812 1.55739 1.56069 Beta virt. eigenvalues -- 1.56877 1.57088 1.57847 1.58409 1.58947 Beta virt. eigenvalues -- 1.59344 1.60584 1.61005 1.61526 1.61741 Beta virt. eigenvalues -- 1.62458 1.62799 1.63432 1.63984 1.64619 Beta virt. eigenvalues -- 1.65242 1.65686 1.67188 1.67821 1.68057 Beta virt. eigenvalues -- 1.68416 1.68867 1.69621 1.69808 1.70842 Beta virt. eigenvalues -- 1.71777 1.72153 1.72639 1.74057 1.74419 Beta virt. eigenvalues -- 1.76176 1.76645 1.77211 1.78285 1.78895 Beta virt. eigenvalues -- 1.79943 1.80219 1.80998 1.82182 1.82382 Beta virt. eigenvalues -- 1.83423 1.83646 1.85097 1.85320 1.86104 Beta virt. eigenvalues -- 1.86879 1.86960 1.88210 1.88729 1.89366 Beta virt. eigenvalues -- 1.90731 1.91646 1.91878 1.93285 1.93838 Beta virt. eigenvalues -- 1.95247 1.95363 1.96366 1.97216 1.98070 Beta virt. eigenvalues -- 1.99002 1.99260 1.99895 2.00547 2.02585 Beta virt. eigenvalues -- 2.03623 2.04276 2.05404 2.05634 2.08731 Beta virt. eigenvalues -- 2.08940 2.09404 2.10559 2.11222 2.12029 Beta virt. eigenvalues -- 2.12684 2.13120 2.13935 2.15261 2.16156 Beta virt. eigenvalues -- 2.16960 2.17624 2.17917 2.18795 2.19684 Beta virt. eigenvalues -- 2.20384 2.21066 2.22027 2.22672 2.24163 Beta virt. eigenvalues -- 2.24803 2.25626 2.27008 2.28517 2.29462 Beta virt. eigenvalues -- 2.30083 2.31446 2.31972 2.32628 2.33211 Beta virt. eigenvalues -- 2.33605 2.35816 2.36592 2.37433 2.38112 Beta virt. eigenvalues -- 2.38695 2.39749 2.40897 2.42112 2.44043 Beta virt. eigenvalues -- 2.44455 2.45993 2.47423 2.49212 2.49967 Beta virt. eigenvalues -- 2.52344 2.53231 2.53808 2.55564 2.56547 Beta virt. eigenvalues -- 2.58986 2.59474 2.62261 2.64054 2.64962 Beta virt. eigenvalues -- 2.65608 2.66597 2.68536 2.69838 2.70859 Beta virt. eigenvalues -- 2.72061 2.75756 2.76251 2.78185 2.80042 Beta virt. eigenvalues -- 2.81300 2.82568 2.84041 2.86442 2.88629 Beta virt. eigenvalues -- 2.88881 2.90362 2.92274 2.95124 2.96152 Beta virt. eigenvalues -- 2.98285 2.99423 3.00806 3.02916 3.04777 Beta virt. eigenvalues -- 3.06563 3.08678 3.11632 3.13459 3.14757 Beta virt. eigenvalues -- 3.17293 3.18308 3.20174 3.21149 3.23557 Beta virt. eigenvalues -- 3.26670 3.27154 3.28147 3.28385 3.30897 Beta virt. eigenvalues -- 3.31236 3.33122 3.33752 3.35202 3.35405 Beta virt. eigenvalues -- 3.38857 3.40012 3.41691 3.42985 3.44053 Beta virt. eigenvalues -- 3.44376 3.46263 3.46796 3.47984 3.48684 Beta virt. eigenvalues -- 3.51329 3.51823 3.52661 3.53101 3.54692 Beta virt. eigenvalues -- 3.55480 3.56349 3.56455 3.58099 3.58652 Beta virt. eigenvalues -- 3.59904 3.60311 3.62449 3.63550 3.63791 Beta virt. eigenvalues -- 3.64916 3.66648 3.67756 3.68479 3.69366 Beta virt. eigenvalues -- 3.70013 3.71096 3.72157 3.72506 3.74123 Beta virt. eigenvalues -- 3.75790 3.76097 3.77554 3.78398 3.79504 Beta virt. eigenvalues -- 3.80855 3.81208 3.82061 3.82963 3.84133 Beta virt. eigenvalues -- 3.86900 3.88126 3.88818 3.89051 3.90746 Beta virt. eigenvalues -- 3.91303 3.93033 3.94190 3.95068 3.96312 Beta virt. eigenvalues -- 3.98224 3.99727 4.00559 4.00723 4.02058 Beta virt. eigenvalues -- 4.03926 4.04702 4.06123 4.07500 4.07816 Beta virt. eigenvalues -- 4.08559 4.08739 4.11150 4.12598 4.12892 Beta virt. eigenvalues -- 4.14194 4.15713 4.16974 4.18060 4.18378 Beta virt. eigenvalues -- 4.20288 4.20499 4.21918 4.23878 4.25000 Beta virt. eigenvalues -- 4.25914 4.27081 4.27840 4.28481 4.30147 Beta virt. eigenvalues -- 4.31968 4.33262 4.33696 4.36254 4.37758 Beta virt. eigenvalues -- 4.38403 4.39299 4.40842 4.42452 4.44204 Beta virt. eigenvalues -- 4.46018 4.47697 4.48479 4.49027 4.50538 Beta virt. eigenvalues -- 4.51451 4.53196 4.55819 4.57748 4.58850 Beta virt. eigenvalues -- 4.59761 4.61119 4.62283 4.62848 4.64564 Beta virt. eigenvalues -- 4.65683 4.66315 4.67352 4.67808 4.69482 Beta virt. eigenvalues -- 4.70057 4.71101 4.72627 4.74102 4.75390 Beta virt. eigenvalues -- 4.75672 4.78572 4.80324 4.82376 4.83525 Beta virt. eigenvalues -- 4.85983 4.86427 4.89019 4.90077 4.90875 Beta virt. eigenvalues -- 4.91795 4.93409 4.94109 4.95647 4.96918 Beta virt. eigenvalues -- 4.98332 4.99635 4.99826 5.02279 5.04898 Beta virt. eigenvalues -- 5.06356 5.08310 5.08669 5.10594 5.11136 Beta virt. eigenvalues -- 5.12141 5.14193 5.15026 5.16164 5.17034 Beta virt. eigenvalues -- 5.18921 5.20928 5.21632 5.22756 5.23628 Beta virt. eigenvalues -- 5.25620 5.26300 5.27107 5.29316 5.31438 Beta virt. eigenvalues -- 5.31603 5.33698 5.36037 5.36624 5.38452 Beta virt. eigenvalues -- 5.38652 5.40937 5.42392 5.45568 5.46799 Beta virt. eigenvalues -- 5.47722 5.49490 5.51428 5.54204 5.55663 Beta virt. eigenvalues -- 5.58608 5.59604 5.60524 5.61370 5.66519 Beta virt. eigenvalues -- 5.69591 5.73142 5.75214 5.79315 5.81215 Beta virt. eigenvalues -- 5.85326 5.86762 5.87891 5.91075 5.92801 Beta virt. eigenvalues -- 5.95266 5.95862 5.97410 5.99537 6.00716 Beta virt. eigenvalues -- 6.03655 6.04827 6.07276 6.09087 6.09279 Beta virt. eigenvalues -- 6.14136 6.14985 6.21669 6.28836 6.29818 Beta virt. eigenvalues -- 6.31738 6.36323 6.38102 6.40550 6.44255 Beta virt. eigenvalues -- 6.48964 6.52471 6.54577 6.56539 6.57511 Beta virt. eigenvalues -- 6.60243 6.61299 6.63108 6.66346 6.66995 Beta virt. eigenvalues -- 6.68648 6.70299 6.71058 6.73078 6.75729 Beta virt. eigenvalues -- 6.76087 6.79886 6.82138 6.85187 6.89998 Beta virt. eigenvalues -- 6.91684 6.94626 6.96511 6.97226 6.99814 Beta virt. eigenvalues -- 7.05946 7.08730 7.09243 7.11036 7.15151 Beta virt. eigenvalues -- 7.17642 7.21127 7.25178 7.26335 7.29652 Beta virt. eigenvalues -- 7.32469 7.37844 7.41346 7.48388 7.49073 Beta virt. eigenvalues -- 7.54602 7.68570 7.80882 7.85065 7.91254 Beta virt. eigenvalues -- 8.04427 8.24107 8.37593 8.42477 13.92188 Beta virt. eigenvalues -- 15.59207 15.96685 16.13741 17.55208 17.86099 Beta virt. eigenvalues -- 18.15935 18.20649 18.43273 19.73177 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.407637 0.429597 -0.017249 -0.003617 -0.036221 -0.096137 2 C 0.429597 7.348204 0.386986 0.553146 -0.988344 -0.256083 3 H -0.017249 0.386986 0.403818 -0.000463 -0.076611 0.016045 4 H -0.003617 0.553146 -0.000463 0.457162 -0.147006 -0.017230 5 C -0.036221 -0.988344 -0.076611 -0.147006 7.730372 -0.637595 6 C -0.096137 -0.256083 0.016045 -0.017230 -0.637595 6.458559 7 H -0.001172 0.033854 0.014880 -0.003683 -0.187215 0.264660 8 C -0.006913 -0.068888 -0.001247 0.001262 0.007193 -0.254950 9 H -0.000629 0.004996 0.003941 0.000982 0.018909 -0.055673 10 H -0.004031 -0.029847 -0.006805 -0.002962 -0.089557 -0.031724 11 C -0.000393 -0.003272 -0.000355 0.000556 -0.022808 -0.012209 12 H 0.000044 0.002535 0.000284 0.000041 -0.002879 -0.016622 13 H 0.000367 0.000895 -0.000332 0.000186 0.013051 -0.013047 14 H -0.000104 0.000922 -0.000541 0.000025 -0.015140 -0.011719 15 C 0.021270 -0.090233 -0.035807 -0.049810 -0.697505 0.013229 16 H 0.001696 -0.029009 -0.005330 -0.006091 -0.003589 -0.017953 17 H 0.004020 0.044474 -0.002506 0.006256 -0.027832 -0.049896 18 H -0.003855 -0.043952 0.001554 -0.024925 -0.158297 0.029353 19 O 0.010518 0.061034 0.000067 0.037115 -0.398314 0.064842 20 O -0.002878 0.023525 0.001334 -0.003333 -0.142781 0.073673 21 O 0.014605 0.070422 0.003317 0.008032 -0.017977 -0.244463 22 O -0.004923 -0.010981 0.000904 -0.000564 0.011307 -0.068230 23 H 0.004158 -0.001190 -0.001031 -0.000253 -0.018060 0.002861 7 8 9 10 11 12 1 H -0.001172 -0.006913 -0.000629 -0.004031 -0.000393 0.000044 2 C 0.033854 -0.068888 0.004996 -0.029847 -0.003272 0.002535 3 H 0.014880 -0.001247 0.003941 -0.006805 -0.000355 0.000284 4 H -0.003683 0.001262 0.000982 -0.002962 0.000556 0.000041 5 C -0.187215 0.007193 0.018909 -0.089557 -0.022808 -0.002879 6 C 0.264660 -0.254950 -0.055673 -0.031724 -0.012209 -0.016622 7 H 0.862029 -0.145615 0.008704 0.008945 -0.032510 -0.008153 8 C -0.145615 6.298720 0.422801 0.487286 -0.127933 0.006179 9 H 0.008704 0.422801 0.389302 -0.028832 -0.031671 -0.001097 10 H 0.008945 0.487286 -0.028832 0.505992 -0.030390 -0.005602 11 C -0.032510 -0.127933 -0.031671 -0.030390 6.128009 0.381882 12 H -0.008153 0.006179 -0.001097 -0.005602 0.381882 0.352309 13 H -0.020875 0.003014 -0.002882 -0.008003 0.386419 0.014225 14 H -0.009720 -0.025867 -0.008714 0.004337 0.426685 -0.009335 15 C -0.084761 -0.021474 -0.004880 0.017905 -0.007555 0.000119 16 H 0.000711 0.000942 -0.010603 0.003180 -0.001249 -0.000448 17 H -0.040790 -0.010487 -0.007582 -0.004001 0.001284 0.000417 18 H 0.000968 0.010149 0.001284 0.002602 -0.000457 -0.000032 19 O 0.059503 -0.003224 0.000168 0.008897 -0.000082 0.000784 20 O -0.055343 -0.005116 -0.000841 -0.002299 0.002027 0.000261 21 O -0.127238 0.090341 -0.007149 0.029567 0.009688 -0.011103 22 O -0.032850 -0.005558 0.003403 -0.009766 0.007719 0.004796 23 H 0.000327 0.004295 0.000398 -0.001355 -0.000343 0.000013 13 14 15 16 17 18 1 H 0.000367 -0.000104 0.021270 0.001696 0.004020 -0.003855 2 C 0.000895 0.000922 -0.090233 -0.029009 0.044474 -0.043952 3 H -0.000332 -0.000541 -0.035807 -0.005330 -0.002506 0.001554 4 H 0.000186 0.000025 -0.049810 -0.006091 0.006256 -0.024925 5 C 0.013051 -0.015140 -0.697505 -0.003589 -0.027832 -0.158297 6 C -0.013047 -0.011719 0.013229 -0.017953 -0.049896 0.029353 7 H -0.020875 -0.009720 -0.084761 0.000711 -0.040790 0.000968 8 C 0.003014 -0.025867 -0.021474 0.000942 -0.010487 0.010149 9 H -0.002882 -0.008714 -0.004880 -0.010603 -0.007582 0.001284 10 H -0.008003 0.004337 0.017905 0.003180 -0.004001 0.002602 11 C 0.386419 0.426685 -0.007555 -0.001249 0.001284 -0.000457 12 H 0.014225 -0.009335 0.000119 -0.000448 0.000417 -0.000032 13 H 0.375242 -0.005942 -0.000660 -0.000524 0.002002 -0.000184 14 H -0.005942 0.378437 0.004455 0.000157 0.000289 0.000162 15 C -0.000660 0.004455 7.013719 0.373405 0.379846 0.576058 16 H -0.000524 0.000157 0.373405 0.397183 -0.020899 0.003929 17 H 0.002002 0.000289 0.379846 -0.020899 0.435477 -0.041212 18 H -0.000184 0.000162 0.576058 0.003929 -0.041212 0.511408 19 O -0.001020 -0.000021 0.005260 -0.002776 0.006912 -0.033338 20 O 0.000993 0.000479 -0.022672 -0.002517 0.051053 -0.012307 21 O 0.000784 0.007632 0.008583 0.002119 0.004869 -0.003095 22 O -0.002408 -0.000727 -0.001862 0.000279 -0.001542 0.000634 23 H -0.000085 0.000044 0.001834 0.000406 -0.000739 0.000015 19 20 21 22 23 1 H 0.010518 -0.002878 0.014605 -0.004923 0.004158 2 C 0.061034 0.023525 0.070422 -0.010981 -0.001190 3 H 0.000067 0.001334 0.003317 0.000904 -0.001031 4 H 0.037115 -0.003333 0.008032 -0.000564 -0.000253 5 C -0.398314 -0.142781 -0.017977 0.011307 -0.018060 6 C 0.064842 0.073673 -0.244463 -0.068230 0.002861 7 H 0.059503 -0.055343 -0.127238 -0.032850 0.000327 8 C -0.003224 -0.005116 0.090341 -0.005558 0.004295 9 H 0.000168 -0.000841 -0.007149 0.003403 0.000398 10 H 0.008897 -0.002299 0.029567 -0.009766 -0.001355 11 C -0.000082 0.002027 0.009688 0.007719 -0.000343 12 H 0.000784 0.000261 -0.011103 0.004796 0.000013 13 H -0.001020 0.000993 0.000784 -0.002408 -0.000085 14 H -0.000021 0.000479 0.007632 -0.000727 0.000044 15 C 0.005260 -0.022672 0.008583 -0.001862 0.001834 16 H -0.002776 -0.002517 0.002119 0.000279 0.000406 17 H 0.006912 0.051053 0.004869 -0.001542 -0.000739 18 H -0.033338 -0.012307 -0.003095 0.000634 0.000015 19 O 8.827016 -0.319240 -0.003253 -0.019095 -0.001856 20 O -0.319240 8.855342 0.002088 0.010896 0.005056 21 O -0.003253 0.002088 8.929408 -0.202946 0.026516 22 O -0.019095 0.010896 -0.202946 8.547964 0.177359 23 H -0.001856 0.005056 0.026516 0.177359 0.599254 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.008539 -0.011384 0.003859 -0.012522 0.015573 -0.008158 2 C -0.011384 0.024851 -0.002544 0.014147 -0.015932 0.007776 3 H 0.003859 -0.002544 -0.002646 -0.000078 0.007584 -0.004723 4 H -0.012522 0.014147 -0.000078 0.021010 -0.034432 0.009136 5 C 0.015573 -0.015932 0.007584 -0.034432 0.001267 0.007095 6 C -0.008158 0.007776 -0.004723 0.009136 0.007095 0.122626 7 H 0.002755 -0.003890 -0.000242 -0.001917 0.030588 -0.066616 8 C 0.000491 -0.004835 -0.000162 -0.001403 -0.024631 -0.025094 9 H -0.000002 0.000343 0.000135 -0.000067 -0.003947 0.001240 10 H 0.000400 -0.001191 -0.000233 -0.000257 -0.002795 -0.008446 11 C -0.000487 0.000241 -0.000209 0.000351 -0.002206 -0.002385 12 H -0.000058 -0.000049 -0.000026 0.000013 -0.000411 -0.000951 13 H -0.000075 -0.000022 -0.000011 0.000047 0.000283 0.001321 14 H -0.000035 -0.000012 -0.000046 0.000019 -0.000749 -0.000921 15 C 0.000325 -0.005483 -0.000634 0.001623 -0.007149 0.002010 16 H 0.000966 -0.005460 -0.000928 -0.002907 0.015064 -0.008942 17 H -0.000467 0.003112 0.000542 0.001030 -0.007559 0.012301 18 H 0.000019 0.001760 -0.000135 0.001075 -0.005628 0.000441 19 O -0.000252 0.008788 0.000344 0.009491 -0.005889 -0.022627 20 O -0.000763 -0.003504 -0.000083 -0.001377 0.009363 0.017997 21 O 0.001931 -0.000415 0.000117 -0.000860 0.007731 -0.013476 22 O -0.000371 0.000697 -0.000010 0.000266 -0.005897 0.002923 23 H 0.000151 -0.000157 0.000005 -0.000036 0.000365 -0.000758 7 8 9 10 11 12 1 H 0.002755 0.000491 -0.000002 0.000400 -0.000487 -0.000058 2 C -0.003890 -0.004835 0.000343 -0.001191 0.000241 -0.000049 3 H -0.000242 -0.000162 0.000135 -0.000233 -0.000209 -0.000026 4 H -0.001917 -0.001403 -0.000067 -0.000257 0.000351 0.000013 5 C 0.030588 -0.024631 -0.003947 -0.002795 -0.002206 -0.000411 6 C -0.066616 -0.025094 0.001240 -0.008446 -0.002385 -0.000951 7 H 0.066683 -0.024022 -0.004110 0.003452 -0.006179 -0.002775 8 C -0.024022 0.060174 0.003198 0.003476 0.007472 0.002883 9 H -0.004110 0.003198 0.001552 -0.001642 0.000886 0.000257 10 H 0.003452 0.003476 -0.001642 0.007554 0.000009 -0.000482 11 C -0.006179 0.007472 0.000886 0.000009 0.003524 0.000387 12 H -0.002775 0.002883 0.000257 -0.000482 0.000387 0.000769 13 H -0.002188 0.000313 0.000603 -0.000421 -0.000071 0.000090 14 H -0.002899 0.000586 0.000670 -0.000765 0.000060 0.000860 15 C 0.000110 0.002385 0.000921 0.000582 0.000607 0.000078 16 H 0.003780 -0.000784 -0.000858 -0.000376 -0.000840 -0.000018 17 H -0.005180 -0.001034 0.000460 -0.000328 0.000586 0.000050 18 H -0.000100 0.000863 0.000305 0.000267 0.000139 0.000005 19 O 0.019317 0.001083 -0.000192 0.000686 -0.000663 -0.000250 20 O -0.016297 0.000852 0.000446 -0.000115 0.000609 0.000161 21 O 0.008850 -0.003802 -0.000252 0.001282 -0.001255 -0.000776 22 O -0.001497 0.002023 0.000096 0.000064 0.000148 0.000017 23 H -0.000120 0.000276 0.000012 0.000037 0.000021 0.000016 13 14 15 16 17 18 1 H -0.000075 -0.000035 0.000325 0.000966 -0.000467 0.000019 2 C -0.000022 -0.000012 -0.005483 -0.005460 0.003112 0.001760 3 H -0.000011 -0.000046 -0.000634 -0.000928 0.000542 -0.000135 4 H 0.000047 0.000019 0.001623 -0.002907 0.001030 0.001075 5 C 0.000283 -0.000749 -0.007149 0.015064 -0.007559 -0.005628 6 C 0.001321 -0.000921 0.002010 -0.008942 0.012301 0.000441 7 H -0.002188 -0.002899 0.000110 0.003780 -0.005180 -0.000100 8 C 0.000313 0.000586 0.002385 -0.000784 -0.001034 0.000863 9 H 0.000603 0.000670 0.000921 -0.000858 0.000460 0.000305 10 H -0.000421 -0.000765 0.000582 -0.000376 -0.000328 0.000267 11 C -0.000071 0.000060 0.000607 -0.000840 0.000586 0.000139 12 H 0.000090 0.000860 0.000078 -0.000018 0.000050 0.000005 13 H 0.000235 -0.000083 0.000164 -0.000145 0.000240 -0.000003 14 H -0.000083 0.003612 0.000225 -0.000066 0.000131 0.000018 15 C 0.000164 0.000225 0.018834 0.000852 -0.000649 -0.000740 16 H -0.000145 -0.000066 0.000852 0.004006 -0.001701 -0.002058 17 H 0.000240 0.000131 -0.000649 -0.001701 0.001967 -0.000379 18 H -0.000003 0.000018 -0.000740 -0.002058 -0.000379 0.003370 19 O -0.000247 -0.000138 -0.009817 -0.001623 0.003223 -0.003389 20 O 0.000161 0.000065 -0.002741 0.002287 -0.009331 -0.000337 21 O -0.000347 -0.000720 -0.000888 0.000311 -0.000515 -0.000058 22 O -0.000036 0.000090 0.000275 -0.000088 0.000122 0.000058 23 H 0.000006 0.000005 0.000210 0.000008 -0.000040 0.000010 19 20 21 22 23 1 H -0.000252 -0.000763 0.001931 -0.000371 0.000151 2 C 0.008788 -0.003504 -0.000415 0.000697 -0.000157 3 H 0.000344 -0.000083 0.000117 -0.000010 0.000005 4 H 0.009491 -0.001377 -0.000860 0.000266 -0.000036 5 C -0.005889 0.009363 0.007731 -0.005897 0.000365 6 C -0.022627 0.017997 -0.013476 0.002923 -0.000758 7 H 0.019317 -0.016297 0.008850 -0.001497 -0.000120 8 C 0.001083 0.000852 -0.003802 0.002023 0.000276 9 H -0.000192 0.000446 -0.000252 0.000096 0.000012 10 H 0.000686 -0.000115 0.001282 0.000064 0.000037 11 C -0.000663 0.000609 -0.001255 0.000148 0.000021 12 H -0.000250 0.000161 -0.000776 0.000017 0.000016 13 H -0.000247 0.000161 -0.000347 -0.000036 0.000006 14 H -0.000138 0.000065 -0.000720 0.000090 0.000005 15 C -0.009817 -0.002741 -0.000888 0.000275 0.000210 16 H -0.001623 0.002287 0.000311 -0.000088 0.000008 17 H 0.003223 -0.009331 -0.000515 0.000122 -0.000040 18 H -0.003389 -0.000337 -0.000058 0.000058 0.000010 19 O 0.460053 -0.177462 0.002364 -0.002889 0.001518 20 O -0.177462 0.894623 -0.002784 0.003542 -0.000662 21 O 0.002364 -0.002784 0.004706 -0.001654 -0.000076 22 O -0.002889 0.003542 -0.001654 0.004832 0.000196 23 H 0.001518 -0.000662 -0.000076 0.000196 -0.000894 Mulliken charges and spin densities: 1 2 1 H 0.284207 0.000435 2 C -1.438791 0.006836 3 H 0.315147 -0.000124 4 H 0.195174 0.002353 5 C 1.886898 -0.022311 6 C 0.860310 0.021769 7 H 0.495345 -0.002497 8 C -0.654912 0.000308 9 H 0.305667 0.000055 10 H 0.186462 0.000759 11 C -1.073042 0.000746 12 H 0.291381 -0.000210 13 H 0.258782 -0.000183 14 H 0.264206 -0.000093 15 C -1.398463 0.001099 16 H 0.316979 0.000480 17 H 0.270587 -0.003419 18 H 0.183537 -0.004495 19 O -0.299898 0.281430 20 O -0.457399 0.714650 21 O -0.590745 -0.000588 22 O -0.403809 0.002905 23 H 0.202377 0.000095 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.644263 0.009500 5 C 1.886898 -0.022311 6 C 1.355655 0.019272 8 C -0.162783 0.001122 11 C -0.258674 0.000260 15 C -0.627360 -0.006335 19 O -0.299898 0.281430 20 O -0.457399 0.714650 21 O -0.590745 -0.000588 22 O -0.201432 0.003000 Electronic spatial extent (au): = 1540.7166 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1833 Y= -3.2851 Z= 0.7178 Tot= 3.3676 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.8304 YY= -61.6413 ZZ= -61.6467 XY= -1.2804 XZ= -3.6024 YZ= 0.8754 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4576 YY= 0.7315 ZZ= 0.7261 XY= -1.2804 XZ= -3.6024 YZ= 0.8754 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1181 YYY= 11.7170 ZZZ= 0.2742 XYY= -12.1658 XXY= -4.0872 XXZ= 4.3007 XZZ= -2.0102 YZZ= 3.0401 YYZ= 2.7471 XYZ= -4.7057 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1035.6439 YYYY= -600.0545 ZZZZ= -331.4618 XXXY= 12.1536 XXXZ= 3.8458 YYYX= -29.0194 YYYZ= 6.3416 ZZZX= 5.4491 ZZZY= 1.4420 XXYY= -270.4432 XXZZ= -233.8040 YYZZ= -157.4261 XXYZ= 3.4930 YYXZ= -1.8514 ZZXY= 0.5061 N-N= 6.184127128226D+02 E-N=-2.494504118420D+03 KE= 5.340827754421D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00011 -0.48453 -0.17289 -0.16162 2 C(13) -0.00049 -0.54950 -0.19608 -0.18329 3 H(1) -0.00040 -1.77552 -0.63355 -0.59225 4 H(1) -0.00006 -0.27633 -0.09860 -0.09217 5 C(13) -0.00926 -10.41425 -3.71606 -3.47382 6 C(13) 0.00476 5.35288 1.91004 1.78553 7 H(1) -0.00018 -0.79552 -0.28386 -0.26536 8 C(13) -0.00038 -0.42295 -0.15092 -0.14108 9 H(1) -0.00001 -0.02903 -0.01036 -0.00968 10 H(1) 0.00009 0.41878 0.14943 0.13969 11 C(13) 0.00084 0.94437 0.33697 0.31501 12 H(1) -0.00001 -0.04586 -0.01636 -0.01530 13 H(1) -0.00001 -0.05047 -0.01801 -0.01684 14 H(1) 0.00011 0.47039 0.16785 0.15690 15 C(13) 0.00155 1.74763 0.62360 0.58295 16 H(1) -0.00047 -2.11357 -0.75418 -0.70501 17 H(1) -0.00006 -0.26730 -0.09538 -0.08916 18 H(1) -0.00017 -0.77184 -0.27541 -0.25746 19 O(17) 0.03957 -23.98599 -8.55880 -8.00087 20 O(17) 0.03948 -23.93255 -8.53973 -7.98304 21 O(17) -0.00015 0.09283 0.03312 0.03096 22 O(17) -0.00104 0.62931 0.22456 0.20992 23 H(1) -0.00008 -0.34877 -0.12445 -0.11634 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.002476 -0.003336 0.005811 2 Atom -0.002432 -0.000796 0.003227 3 Atom -0.001125 0.000686 0.000439 4 Atom -0.004542 0.000881 0.003661 5 Atom 0.001914 0.003067 -0.004981 6 Atom 0.019879 -0.012091 -0.007788 7 Atom 0.013693 -0.008141 -0.005552 8 Atom 0.003450 -0.001352 -0.002098 9 Atom 0.001444 0.000351 -0.001795 10 Atom 0.001511 -0.000688 -0.000823 11 Atom 0.003143 -0.001542 -0.001601 12 Atom 0.001990 -0.000966 -0.001023 13 Atom 0.001998 -0.001103 -0.000896 14 Atom 0.001146 -0.000438 -0.000709 15 Atom -0.010254 0.013509 -0.003255 16 Atom -0.001868 0.004738 -0.002869 17 Atom -0.003984 0.007953 -0.003969 18 Atom -0.006393 0.012448 -0.006056 19 Atom 0.539125 0.299805 -0.838929 20 Atom 1.028079 0.498964 -1.527043 21 Atom 0.005914 -0.005807 -0.000107 22 Atom -0.001424 -0.002925 0.004349 23 Atom -0.001244 0.004173 -0.002929 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001113 0.004275 -0.003067 2 Atom -0.002616 0.005494 -0.005658 3 Atom -0.001871 0.001998 -0.002931 4 Atom 0.000131 -0.000100 -0.006901 5 Atom -0.009983 0.004007 -0.005406 6 Atom 0.003914 -0.011472 -0.007125 7 Atom -0.004484 -0.001777 -0.000621 8 Atom -0.002643 0.000351 -0.000204 9 Atom -0.002574 0.000144 -0.000082 10 Atom -0.001657 0.001507 -0.000857 11 Atom -0.000395 -0.000384 -0.000103 12 Atom -0.000016 0.000386 0.000020 13 Atom -0.000641 -0.000648 0.000051 14 Atom -0.000642 0.000101 -0.000070 15 Atom -0.004204 0.002650 0.008574 16 Atom -0.003415 0.000513 -0.000446 17 Atom -0.007022 -0.002758 0.005192 18 Atom 0.001661 0.000026 -0.000288 19 Atom 1.163397 0.072165 0.061394 20 Atom 2.250134 0.133298 0.136965 21 Atom 0.001202 0.002616 -0.000618 22 Atom 0.006720 -0.005054 -0.003004 23 Atom 0.009965 0.006063 0.006592 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0044 -2.361 -0.842 -0.788 0.6368 -0.6240 -0.4529 1 H(1) Bbb -0.0041 -2.183 -0.779 -0.728 0.6750 0.7351 -0.0638 Bcc 0.0085 4.544 1.621 1.516 0.3727 -0.2651 0.8893 Baa -0.0060 -0.807 -0.288 -0.269 0.7233 -0.3076 -0.6182 2 C(13) Bbb -0.0041 -0.549 -0.196 -0.183 0.5377 0.8127 0.2247 Bcc 0.0101 1.356 0.484 0.452 0.4333 -0.4949 0.7532 Baa -0.0025 -1.343 -0.479 -0.448 -0.6699 0.2487 0.6995 3 H(1) Bbb -0.0022 -1.200 -0.428 -0.400 0.6114 0.7193 0.3298 Bcc 0.0048 2.542 0.907 0.848 -0.4212 0.6487 -0.6339 Baa -0.0048 -2.547 -0.909 -0.850 -0.1628 0.7646 0.6236 4 H(1) Bbb -0.0045 -2.421 -0.864 -0.808 0.9866 0.1187 0.1120 Bcc 0.0093 4.969 1.773 1.657 -0.0116 -0.6334 0.7737 Baa -0.0081 -1.093 -0.390 -0.365 0.4217 0.6701 0.6109 5 C(13) Bbb -0.0066 -0.887 -0.317 -0.296 -0.6406 -0.2566 0.7237 Bcc 0.0148 1.980 0.707 0.660 -0.6417 0.6965 -0.3211 Baa -0.0179 -2.396 -0.855 -0.799 0.1257 0.7365 0.6647 6 C(13) Bbb -0.0072 -0.964 -0.344 -0.322 0.3730 -0.6559 0.6563 Bcc 0.0250 3.360 1.199 1.121 0.9193 0.1654 -0.3571 Baa -0.0093 -4.950 -1.766 -1.651 0.2042 0.9451 0.2550 7 H(1) Bbb -0.0054 -2.898 -1.034 -0.967 0.0272 -0.2659 0.9636 Bcc 0.0147 7.848 2.800 2.618 0.9785 -0.1899 -0.0800 Baa -0.0025 -0.339 -0.121 -0.113 0.3966 0.9115 0.1092 8 C(13) Bbb -0.0021 -0.284 -0.101 -0.095 -0.0986 -0.0760 0.9922 Bcc 0.0046 0.623 0.222 0.208 0.9127 -0.4043 0.0597 Baa -0.0018 -0.965 -0.344 -0.322 -0.2336 -0.2427 0.9416 9 H(1) Bbb -0.0017 -0.920 -0.328 -0.307 0.5848 0.7386 0.3355 Bcc 0.0035 1.885 0.673 0.629 0.7768 -0.6289 0.0306 Baa -0.0016 -0.863 -0.308 -0.288 0.0852 0.7536 0.6518 10 H(1) Bbb -0.0015 -0.821 -0.293 -0.274 -0.5856 -0.4914 0.6447 Bcc 0.0032 1.684 0.601 0.562 0.8061 -0.4366 0.3995 Baa -0.0017 -0.233 -0.083 -0.078 0.1113 0.6252 0.7725 11 C(13) Bbb -0.0015 -0.197 -0.070 -0.066 0.0141 0.7762 -0.6303 Bcc 0.0032 0.430 0.153 0.143 0.9937 -0.0811 -0.0776 Baa -0.0011 -0.574 -0.205 -0.192 -0.1235 -0.1975 0.9725 12 H(1) Bbb -0.0010 -0.513 -0.183 -0.171 -0.0203 0.9803 0.1965 Bcc 0.0020 1.088 0.388 0.363 0.9921 -0.0045 0.1251 Baa -0.0013 -0.669 -0.239 -0.223 0.2426 0.9199 0.3082 13 H(1) Bbb -0.0010 -0.535 -0.191 -0.179 0.1271 -0.3451 0.9299 Bcc 0.0023 1.204 0.430 0.402 0.9618 -0.1864 -0.2006 Baa -0.0007 -0.390 -0.139 -0.130 0.0985 0.4291 0.8979 14 H(1) Bbb -0.0006 -0.347 -0.124 -0.116 0.3245 0.8391 -0.4366 Bcc 0.0014 0.737 0.263 0.246 0.9407 -0.3344 0.0566 Baa -0.0132 -1.766 -0.630 -0.589 0.8369 0.2826 -0.4687 15 C(13) Bbb -0.0043 -0.572 -0.204 -0.191 0.5372 -0.2601 0.8024 Bcc 0.0174 2.337 0.834 0.780 -0.1049 0.9233 0.3695 Baa -0.0035 -1.854 -0.661 -0.618 0.8254 0.3179 -0.4665 16 H(1) Bbb -0.0028 -1.469 -0.524 -0.490 0.4068 0.2379 0.8820 Bcc 0.0062 3.322 1.185 1.108 -0.3914 0.9178 -0.0671 Baa -0.0073 -3.896 -1.390 -1.300 0.9129 0.3472 0.2146 17 H(1) Bbb -0.0059 -3.150 -1.124 -1.051 -0.0716 -0.3815 0.9216 Bcc 0.0132 7.047 2.515 2.351 -0.4018 0.8567 0.3235 Baa -0.0065 -3.491 -1.246 -1.165 0.9906 -0.0882 -0.1049 18 H(1) Bbb -0.0061 -3.231 -1.153 -1.078 0.1058 0.0060 0.9944 Bcc 0.0126 6.722 2.398 2.242 0.0871 0.9961 -0.0152 Baa -0.8427 60.977 21.758 20.340 -0.0489 -0.0039 0.9988 19 O(17) Bbb -0.7500 54.269 19.364 18.102 -0.6688 0.7429 -0.0298 Bcc 1.5927 -115.246 -41.123 -38.442 0.7419 0.6694 0.0389 Baa -1.5400 111.433 39.762 37.170 0.1975 -0.2810 0.9392 20 O(17) Bbb -1.4971 108.330 38.655 36.135 -0.6354 0.6929 0.3409 Bcc 3.0371 -219.764 -78.417 -73.305 0.7465 0.6641 0.0417 Baa -0.0061 0.439 0.157 0.147 -0.1330 0.9782 0.1597 21 O(17) Bbb -0.0009 0.064 0.023 0.021 -0.3219 -0.1950 0.9265 Bcc 0.0070 -0.503 -0.180 -0.168 0.9374 0.0718 0.3408 Baa -0.0091 0.655 0.234 0.219 -0.6949 0.7118 -0.1025 22 O(17) Bbb -0.0012 0.088 0.031 0.029 0.4536 0.5445 0.7055 Bcc 0.0103 -0.743 -0.265 -0.248 -0.5580 -0.4437 0.7012 Baa -0.0091 -4.875 -1.740 -1.626 0.8278 -0.4626 -0.3173 23 H(1) Bbb -0.0069 -3.662 -1.307 -1.221 0.0278 -0.5310 0.8469 Bcc 0.0160 8.536 3.046 2.847 0.5603 0.7099 0.4267 --------------------------------------------------------------------------------- 1\1\GINC-NODE234\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O4(2)\ROOT\30-Nov-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,-0.713587 0892,-0.1216299247,2.2896722478\C,-0.9536013609,-0.9668249718,1.647988 4897\H,-0.2772105049,-1.7853144818,1.8881473462\H,-1.9717856796,-1.294 2003907,1.8535145376\C,-0.8116052268,-0.5940246835,0.1851571622\C,0.56 18995412,0.018445754,-0.1534656518\H,0.5174281147,0.3985193206,-1.1766 151725\C,1.7224301563,-0.9592106658,-0.0100238233\H,1.4673013689,-1.88 98842161,-0.5167612028\H,1.852172382,-1.1978915691,1.0476245638\C,3.02 00100884,-0.4015644296,-0.5794497324\H,3.2855863022,0.5347936555,-0.09 23798834\H,2.9248043594,-0.2107053113,-1.64919297\H,3.8382557074,-1.10 61889266,-0.43542628\C,-1.1889354353,-1.7348854382,-0.7426525583\H,-0. 6271561173,-2.62873009,-0.4793018323\H,-0.9916863083,-1.4863629348,-1. 7831338738\H,-2.2495662508,-1.9586752127,-0.6348763309\O,-1.8097175896 ,0.4909319498,0.0237925743\O,-2.0215643036,0.8212177301,-1.2155803369\ O,0.8603486515,1.1090219489,0.7105166026\O,0.4118631932,2.3277510171,0 .136765767\H,-0.5004609989,2.3822578707,0.4446553572\\Version=EM64L-G0 9RevD.01\State=2-A\HF=-537.1831033\S2=0.754583\S2-1=0.\S2A=0.750014\RM SD=2.727e-09\RMSF=1.103e-05\Dipole=0.0751146,-1.2927904,0.2801595\Quad rupole=-1.0893828,0.5380572,0.5513256,-0.9495823,-2.6782378,0.6473091\ PG=C01 [X(C6H13O4)]\\@ DEPRESSION IS WAITING FOR YOUR SHIP TO COME IN, AND FINDING OUT IT'S THE TITANIC. Job cpu time: 4 days 21 hours 29 minutes 12.9 seconds. File lengths (MBytes): RWF= 610 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 30 01:30:06 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=2,18=1,28=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: "23-mhp-avtz-16ooh-p32.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-0.7135870892,-0.1216299247,2.2896722478 C,0,-0.9536013609,-0.9668249718,1.6479884897 H,0,-0.2772105049,-1.7853144818,1.8881473462 H,0,-1.9717856796,-1.2942003907,1.8535145376 C,0,-0.8116052268,-0.5940246835,0.1851571622 C,0,0.5618995412,0.018445754,-0.1534656518 H,0,0.5174281147,0.3985193206,-1.1766151725 C,0,1.7224301563,-0.9592106658,-0.0100238233 H,0,1.4673013689,-1.8898842161,-0.5167612028 H,0,1.852172382,-1.1978915691,1.0476245638 C,0,3.0200100884,-0.4015644296,-0.5794497324 H,0,3.2855863022,0.5347936555,-0.0923798834 H,0,2.9248043594,-0.2107053113,-1.64919297 H,0,3.8382557074,-1.1061889266,-0.43542628 C,0,-1.1889354353,-1.7348854382,-0.7426525583 H,0,-0.6271561173,-2.62873009,-0.4793018323 H,0,-0.9916863083,-1.4863629348,-1.7831338738 H,0,-2.2495662508,-1.9586752127,-0.6348763309 O,0,-1.8097175896,0.4909319498,0.0237925743 O,0,-2.0215643036,0.8212177301,-1.2155803369 O,0,0.8603486515,1.1090219489,0.7105166026 O,0,0.4118631932,2.3277510171,0.136765767 H,0,-0.5004609989,2.3822578707,0.4446553572 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.088 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0886 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0891 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5163 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5415 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5181 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.483 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0924 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.5242 calculate D2E/DX2 analytically ! ! R10 R(6,21) 1.423 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.09 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.092 calculate D2E/DX2 analytically ! ! R13 R(8,11) 1.5228 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0884 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0908 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0894 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0881 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0878 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0893 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.3 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.4197 calculate D2E/DX2 analytically ! ! R22 R(22,23) 0.9644 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.4752 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 109.175 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.9374 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.2545 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 109.8468 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.0918 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 113.1449 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 112.431 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 102.8159 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 112.6923 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 106.5645 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 108.4208 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.9215 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 113.759 calculate D2E/DX2 analytically ! ! A15 A(5,6,21) 110.9775 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 110.018 calculate D2E/DX2 analytically ! ! A17 A(7,6,21) 108.0935 calculate D2E/DX2 analytically ! ! A18 A(8,6,21) 105.9472 calculate D2E/DX2 analytically ! ! A19 A(6,8,9) 109.0083 calculate D2E/DX2 analytically ! ! A20 A(6,8,10) 108.7726 calculate D2E/DX2 analytically ! ! A21 A(6,8,11) 112.2538 calculate D2E/DX2 analytically ! ! A22 A(9,8,10) 106.9461 calculate D2E/DX2 analytically ! ! A23 A(9,8,11) 109.7724 calculate D2E/DX2 analytically ! ! A24 A(10,8,11) 109.9364 calculate D2E/DX2 analytically ! ! A25 A(8,11,12) 110.8322 calculate D2E/DX2 analytically ! ! A26 A(8,11,13) 110.8803 calculate D2E/DX2 analytically ! ! A27 A(8,11,14) 110.7151 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 108.0381 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 108.302 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 107.9619 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 109.9434 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 111.5808 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 109.6283 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 109.0001 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.0587 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.5496 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 113.5328 calculate D2E/DX2 analytically ! ! A38 A(6,21,22) 110.2594 calculate D2E/DX2 analytically ! ! A39 A(21,22,23) 102.611 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 53.0608 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) -177.8633 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -61.4719 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -66.8615 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 62.2144 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) 178.6058 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 174.0194 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -56.9047 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 59.4867 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) -171.1236 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) 66.502 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,21) -52.857 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 59.9344 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -62.4399 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,21) 178.201 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) -58.8628 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 178.7628 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,21) 59.4038 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -53.4639 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) -174.5263 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 65.1902 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 75.8467 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -45.2157 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -165.4992 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) -166.4447 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 72.4928 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -47.7907 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) -169.2875 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) 71.4891 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -50.0639 calculate D2E/DX2 analytically ! ! D31 D(5,6,8,9) 48.1887 calculate D2E/DX2 analytically ! ! D32 D(5,6,8,10) -68.0871 calculate D2E/DX2 analytically ! ! D33 D(5,6,8,11) 170.029 calculate D2E/DX2 analytically ! ! D34 D(7,6,8,9) -73.023 calculate D2E/DX2 analytically ! ! D35 D(7,6,8,10) 170.7011 calculate D2E/DX2 analytically ! ! D36 D(7,6,8,11) 48.8172 calculate D2E/DX2 analytically ! ! D37 D(21,6,8,9) 170.3697 calculate D2E/DX2 analytically ! ! D38 D(21,6,8,10) 54.0938 calculate D2E/DX2 analytically ! ! D39 D(21,6,8,11) -67.7901 calculate D2E/DX2 analytically ! ! D40 D(5,6,21,22) -91.5967 calculate D2E/DX2 analytically ! ! D41 D(7,6,21,22) 26.5656 calculate D2E/DX2 analytically ! ! D42 D(8,6,21,22) 144.4636 calculate D2E/DX2 analytically ! ! D43 D(6,8,11,12) 57.9825 calculate D2E/DX2 analytically ! ! D44 D(6,8,11,13) -62.0008 calculate D2E/DX2 analytically ! ! D45 D(6,8,11,14) 178.1886 calculate D2E/DX2 analytically ! ! D46 D(9,8,11,12) 179.3859 calculate D2E/DX2 analytically ! ! D47 D(9,8,11,13) 59.4026 calculate D2E/DX2 analytically ! ! D48 D(9,8,11,14) -60.408 calculate D2E/DX2 analytically ! ! D49 D(10,8,11,12) -63.2356 calculate D2E/DX2 analytically ! ! D50 D(10,8,11,13) 176.7811 calculate D2E/DX2 analytically ! ! D51 D(10,8,11,14) 56.9705 calculate D2E/DX2 analytically ! ! D52 D(6,21,22,23) 87.6928 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 1 0 -0.713587 -0.121630 2.289672 2 6 0 -0.953601 -0.966825 1.647988 3 1 0 -0.277211 -1.785314 1.888147 4 1 0 -1.971786 -1.294200 1.853515 5 6 0 -0.811605 -0.594025 0.185157 6 6 0 0.561900 0.018446 -0.153466 7 1 0 0.517428 0.398519 -1.176615 8 6 0 1.722430 -0.959211 -0.010024 9 1 0 1.467301 -1.889884 -0.516761 10 1 0 1.852172 -1.197892 1.047625 11 6 0 3.020010 -0.401564 -0.579450 12 1 0 3.285586 0.534794 -0.092380 13 1 0 2.924804 -0.210705 -1.649193 14 1 0 3.838256 -1.106189 -0.435426 15 6 0 -1.188935 -1.734885 -0.742653 16 1 0 -0.627156 -2.628730 -0.479302 17 1 0 -0.991686 -1.486363 -1.783134 18 1 0 -2.249566 -1.958675 -0.634876 19 8 0 -1.809718 0.490932 0.023793 20 8 0 -2.021564 0.821218 -1.215580 21 8 0 0.860349 1.109022 0.710517 22 8 0 0.411863 2.327751 0.136766 23 1 0 -0.500461 2.382258 0.444655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087989 0.000000 3 H 1.766209 1.088626 0.000000 4 H 1.774322 1.089089 1.764647 0.000000 5 C 2.159108 1.516251 2.145909 2.149344 0.000000 6 C 2.759603 2.552007 2.850586 3.488634 1.541525 7 H 3.714983 3.465037 3.846212 4.271203 2.146135 8 C 3.453161 3.148048 2.878205 4.151171 2.567643 9 H 3.969769 3.376233 2.972851 4.219048 2.713919 10 H 3.046989 2.878575 2.363433 3.909142 2.864300 11 C 4.716988 4.590271 4.344590 5.624423 3.911897 12 H 4.700899 4.822287 4.690300 5.896752 4.258901 13 H 5.362880 5.146373 5.024447 6.117149 4.180016 14 H 5.395812 5.227039 4.774648 6.247494 4.718966 15 C 3.467498 2.521996 2.784761 2.747206 1.518148 16 H 3.736340 2.719165 2.537445 3.005167 2.148384 17 H 4.304368 3.470442 3.752087 3.771304 2.168609 18 H 3.779808 2.806201 3.207162 2.590517 2.145334 19 O 2.590549 2.344355 3.317483 2.561415 1.483037 20 O 3.858311 3.540857 4.412472 3.727843 2.330017 21 O 2.546667 2.911771 3.325363 3.886246 2.443727 22 O 3.449799 3.873308 4.523214 4.663426 3.167963 23 H 3.117525 3.587437 4.416126 4.203097 3.003732 6 7 8 9 10 6 C 0.000000 7 H 1.092368 0.000000 8 C 1.524211 2.157868 0.000000 9 H 2.143236 2.564070 1.089966 0.000000 10 H 2.141705 3.045868 1.091981 1.753363 0.000000 11 C 2.529857 2.694375 1.522803 2.151727 2.155308 12 H 2.772871 2.976044 2.163860 3.060281 2.521207 13 H 2.805892 2.527834 2.166296 2.495267 3.065600 14 H 3.475459 3.720404 2.163166 2.498443 2.480398 15 C 2.546907 2.766119 3.100720 2.670327 3.569565 16 H 2.920199 3.310673 2.920286 2.221272 3.244360 17 H 2.708117 2.489593 3.284545 2.795201 4.022927 18 H 3.470606 3.675065 4.143202 3.719380 4.498206 19 O 2.424713 2.620139 3.818393 4.086482 4.160504 20 O 2.906341 2.574233 4.317498 4.473322 4.919831 21 O 1.422988 2.045403 2.353710 3.296671 2.533615 22 O 2.332303 2.336247 3.541645 4.396532 3.915905 23 H 2.659693 2.756780 4.038984 4.800792 4.326191 11 12 13 14 15 11 C 0.000000 12 H 1.088363 0.000000 13 H 1.090799 1.763406 0.000000 14 H 1.089387 1.765205 1.763381 0.000000 15 C 4.418099 5.059214 4.479709 5.075657 0.000000 16 H 4.274590 5.046498 4.453304 4.718046 1.088075 17 H 4.326587 5.023822 4.121182 5.028836 1.087783 18 H 5.495098 6.095047 5.555029 6.150454 1.089328 19 O 4.948406 5.096817 5.070195 5.887383 2.434558 20 O 5.226598 5.432262 5.071435 6.217799 2.729578 21 O 2.934284 2.618427 3.401748 3.884363 3.794611 22 O 3.842468 3.394921 3.993530 4.884620 4.454318 23 H 4.603496 4.246844 4.779132 5.636335 4.339881 16 17 18 19 20 16 H 0.000000 17 H 1.771401 0.000000 18 H 1.762212 1.767438 0.000000 19 O 3.373996 2.800688 2.574468 0.000000 20 O 3.793233 2.589922 2.849036 1.300005 0.000000 21 O 4.195132 4.047759 4.570823 2.825399 3.478233 22 O 5.101549 4.494823 5.104125 2.884803 3.165447 23 H 5.097033 4.491166 4.802963 2.338459 2.739888 21 22 23 21 O 0.000000 22 O 1.419729 0.000000 23 H 1.882449 0.964418 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 1 0 -0.720056 -0.114006 2.287560 2 6 0 -0.960586 -0.959789 1.646846 3 1 0 -0.286197 -1.779187 1.889526 4 1 0 -1.979757 -1.284861 1.851132 5 6 0 -0.815322 -0.589668 0.183655 6 6 0 0.559951 0.019593 -0.153575 7 1 0 0.517996 0.398070 -1.177423 8 6 0 1.718339 -0.960064 -0.006506 9 1 0 1.462294 -1.891075 -0.512161 10 1 0 1.845777 -1.197256 1.051757 11 6 0 3.017984 -0.405859 -0.574581 12 1 0 3.284520 0.530784 -0.088585 13 1 0 2.925010 -0.216575 -1.644800 14 1 0 3.834614 -1.111824 -0.427975 15 6 0 -1.193240 -1.731321 -0.742939 16 1 0 -0.633649 -2.625815 -0.477144 17 1 0 -0.993700 -1.484890 -1.783481 18 1 0 -2.254488 -1.952887 -0.636647 19 8 0 -1.811053 0.496946 0.018770 20 8 0 -2.020103 0.825603 -1.221510 21 8 0 0.859003 1.111010 0.709137 22 8 0 0.413873 2.329658 0.132607 23 1 0 -0.498879 2.386431 0.438814 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6139332 1.0840233 0.8657449 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 618.4289945534 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 618.4127128226 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.62D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p32.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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(UwB97XD) = -537.183103278 A.U. after 1 cycles NFock= 1 Conv=0.37D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 759 NBasis= 759 NAE= 41 NBE= 40 NFC= 0 NFV= 0 NROrb= 759 NOA= 41 NOB= 40 NVA= 718 NVB= 719 **** Warning!!: The largest alpha MO coefficient is 0.14854384D+03 **** Warning!!: The largest beta MO coefficient is 0.14632949D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.08D-14 1.39D-09 XBig12= 6.95D+01 1.33D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.08D-14 1.39D-09 XBig12= 1.33D+01 5.33D-01. 69 vectors produced by pass 2 Test12= 8.08D-14 1.39D-09 XBig12= 6.42D-01 7.70D-02. 69 vectors produced by pass 3 Test12= 8.08D-14 1.39D-09 XBig12= 1.09D-02 8.38D-03. 69 vectors produced by pass 4 Test12= 8.08D-14 1.39D-09 XBig12= 1.36D-04 1.17D-03. 69 vectors produced by pass 5 Test12= 8.08D-14 1.39D-09 XBig12= 1.35D-06 1.15D-04. 69 vectors produced by pass 6 Test12= 8.08D-14 1.39D-09 XBig12= 1.58D-08 1.01D-05. 47 vectors produced by pass 7 Test12= 8.08D-14 1.39D-09 XBig12= 1.85D-10 1.03D-06. 5 vectors produced by pass 8 Test12= 8.08D-14 1.39D-09 XBig12= 1.96D-12 9.94D-08. 3 vectors produced by pass 9 Test12= 8.08D-14 1.39D-09 XBig12= 3.01D-14 1.02D-08. 1 vectors produced by pass 10 Test12= 8.08D-14 1.39D-09 XBig12= 1.01D-15 1.74D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 539 with 72 vectors. Isotropic polarizability for W= 0.000000 93.59 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: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.37740 -19.32860 -19.31617 -19.30850 -10.37067 Alpha occ. eigenvalues -- -10.35190 -10.29882 -10.29474 -10.29279 -10.27776 Alpha occ. eigenvalues -- -1.31340 -1.23924 -1.03119 -0.99304 -0.89937 Alpha occ. eigenvalues -- -0.86972 -0.81290 -0.78788 -0.71892 -0.67206 Alpha occ. eigenvalues -- -0.64312 -0.62591 -0.60735 -0.58624 -0.56528 Alpha occ. eigenvalues -- -0.55030 -0.54675 -0.51991 -0.50693 -0.50035 Alpha occ. eigenvalues -- -0.48848 -0.48387 -0.47320 -0.45350 -0.44366 Alpha occ. eigenvalues -- -0.43704 -0.42828 -0.38582 -0.38269 -0.37124 Alpha occ. eigenvalues -- -0.35380 Alpha virt. eigenvalues -- 0.02654 0.03394 0.03678 0.04183 0.05210 Alpha virt. eigenvalues -- 0.05353 0.05574 0.05842 0.06385 0.07588 Alpha virt. eigenvalues -- 0.07781 0.08286 0.08708 0.09656 0.10377 Alpha virt. eigenvalues -- 0.11076 0.11174 0.11393 0.11702 0.12067 Alpha virt. eigenvalues -- 0.12362 0.12947 0.13247 0.13896 0.14155 Alpha virt. eigenvalues -- 0.14283 0.14702 0.15194 0.15816 0.16164 Alpha virt. eigenvalues -- 0.16573 0.16893 0.17393 0.17691 0.18374 Alpha virt. eigenvalues -- 0.19120 0.20087 0.20358 0.20690 0.20949 Alpha virt. eigenvalues -- 0.21154 0.21692 0.22175 0.22611 0.22887 Alpha virt. eigenvalues -- 0.23567 0.24126 0.24643 0.25224 0.25831 Alpha virt. eigenvalues -- 0.25855 0.26490 0.26777 0.27225 0.27359 Alpha virt. eigenvalues -- 0.27497 0.28321 0.28421 0.29591 0.30222 Alpha virt. eigenvalues -- 0.30581 0.30762 0.31175 0.31615 0.31833 Alpha virt. eigenvalues -- 0.32316 0.32715 0.33297 0.34479 0.34652 Alpha virt. eigenvalues -- 0.34984 0.35395 0.35581 0.35993 0.36706 Alpha virt. eigenvalues -- 0.37199 0.37748 0.38047 0.38648 0.38901 Alpha virt. eigenvalues -- 0.39477 0.39587 0.40141 0.41044 0.41252 Alpha virt. eigenvalues -- 0.41418 0.41702 0.42580 0.42958 0.43135 Alpha virt. eigenvalues -- 0.43369 0.43533 0.43866 0.44473 0.44724 Alpha virt. eigenvalues -- 0.44756 0.45889 0.46451 0.46755 0.46954 Alpha virt. eigenvalues -- 0.47645 0.47870 0.48357 0.48860 0.49607 Alpha virt. eigenvalues -- 0.49923 0.50335 0.50915 0.50969 0.51685 Alpha virt. eigenvalues -- 0.51906 0.52504 0.52990 0.53556 0.53916 Alpha virt. eigenvalues -- 0.54308 0.55010 0.55449 0.56113 0.56588 Alpha virt. eigenvalues -- 0.57651 0.57748 0.58506 0.59032 0.59513 Alpha virt. eigenvalues -- 0.59684 0.60355 0.60582 0.60980 0.62215 Alpha virt. eigenvalues -- 0.62486 0.62892 0.63564 0.63776 0.64385 Alpha virt. eigenvalues -- 0.64962 0.65096 0.66362 0.66930 0.68383 Alpha virt. eigenvalues -- 0.68929 0.69286 0.70000 0.70479 0.71737 Alpha virt. eigenvalues -- 0.72180 0.72443 0.73554 0.74125 0.75639 Alpha virt. eigenvalues -- 0.75742 0.76238 0.76908 0.77125 0.78134 Alpha virt. eigenvalues -- 0.78460 0.78920 0.79441 0.80383 0.80680 Alpha virt. eigenvalues -- 0.81159 0.81973 0.82508 0.82670 0.83250 Alpha virt. eigenvalues -- 0.83760 0.84365 0.84613 0.84822 0.86165 Alpha virt. eigenvalues -- 0.86533 0.87239 0.87887 0.88454 0.88951 Alpha virt. eigenvalues -- 0.89508 0.90294 0.90344 0.91076 0.91701 Alpha virt. eigenvalues -- 0.92160 0.92375 0.93051 0.93489 0.94317 Alpha virt. eigenvalues -- 0.94694 0.95379 0.95564 0.96526 0.96927 Alpha virt. eigenvalues -- 0.97245 0.98216 0.98479 0.99719 1.00086 Alpha virt. eigenvalues -- 1.00688 1.01220 1.01828 1.01968 1.02362 Alpha virt. eigenvalues -- 1.03185 1.04139 1.05065 1.05395 1.05911 Alpha virt. eigenvalues -- 1.06743 1.07533 1.08110 1.08272 1.08688 Alpha virt. eigenvalues -- 1.09405 1.09824 1.10741 1.11186 1.11640 Alpha virt. eigenvalues -- 1.11755 1.12774 1.13860 1.14741 1.15007 Alpha virt. eigenvalues -- 1.15996 1.16437 1.17109 1.17314 1.18401 Alpha virt. eigenvalues -- 1.18978 1.19915 1.20913 1.21437 1.21815 Alpha virt. eigenvalues -- 1.22659 1.23184 1.23553 1.24568 1.25107 Alpha virt. eigenvalues -- 1.25141 1.25844 1.26328 1.26593 1.28545 Alpha virt. eigenvalues -- 1.29258 1.29397 1.30630 1.31016 1.31141 Alpha virt. eigenvalues -- 1.32192 1.32822 1.33780 1.34909 1.36302 Alpha virt. eigenvalues -- 1.37032 1.37381 1.38198 1.38973 1.39452 Alpha virt. eigenvalues -- 1.40032 1.40295 1.41127 1.42211 1.42563 Alpha virt. eigenvalues -- 1.43125 1.44244 1.44982 1.45143 1.46152 Alpha virt. eigenvalues -- 1.46912 1.47207 1.47482 1.48487 1.49779 Alpha virt. eigenvalues -- 1.50415 1.50605 1.51201 1.51871 1.53006 Alpha virt. eigenvalues -- 1.54025 1.54750 1.55659 1.56047 1.56829 Alpha virt. eigenvalues -- 1.57051 1.57806 1.58329 1.58881 1.59294 Alpha virt. eigenvalues -- 1.60527 1.60923 1.61466 1.61671 1.62435 Alpha virt. eigenvalues -- 1.62713 1.63335 1.63868 1.64546 1.65126 Alpha virt. eigenvalues -- 1.65651 1.67100 1.67718 1.67940 1.68318 Alpha virt. eigenvalues -- 1.68783 1.69564 1.69759 1.70784 1.71731 Alpha virt. eigenvalues -- 1.72122 1.72504 1.73994 1.74380 1.76070 Alpha virt. eigenvalues -- 1.76576 1.77180 1.78218 1.78781 1.79871 Alpha virt. eigenvalues -- 1.80179 1.80949 1.82129 1.82346 1.83350 Alpha virt. eigenvalues -- 1.83588 1.85046 1.85252 1.86056 1.86830 Alpha virt. eigenvalues -- 1.86878 1.88154 1.88597 1.89277 1.90627 Alpha virt. eigenvalues -- 1.91430 1.91828 1.93187 1.93732 1.95118 Alpha virt. eigenvalues -- 1.95282 1.96231 1.97135 1.97959 1.98915 Alpha virt. eigenvalues -- 1.99141 1.99797 2.00481 2.02452 2.03504 Alpha virt. eigenvalues -- 2.04143 2.05176 2.05536 2.08669 2.08735 Alpha virt. eigenvalues -- 2.09039 2.10458 2.11047 2.11945 2.12354 Alpha virt. eigenvalues -- 2.12972 2.13769 2.15144 2.15833 2.16882 Alpha virt. eigenvalues -- 2.17264 2.17572 2.18491 2.19379 2.20253 Alpha virt. eigenvalues -- 2.20925 2.21665 2.22483 2.23804 2.24313 Alpha virt. eigenvalues -- 2.25386 2.26804 2.28284 2.29195 2.29670 Alpha virt. eigenvalues -- 2.31247 2.31736 2.32286 2.33005 2.33523 Alpha virt. eigenvalues -- 2.35395 2.36241 2.37265 2.37879 2.38558 Alpha virt. eigenvalues -- 2.39521 2.40617 2.41959 2.43936 2.44286 Alpha virt. eigenvalues -- 2.45660 2.47290 2.48762 2.49712 2.52167 Alpha virt. eigenvalues -- 2.52912 2.53517 2.55274 2.56224 2.58741 Alpha virt. eigenvalues -- 2.59208 2.62077 2.63784 2.64708 2.65216 Alpha virt. eigenvalues -- 2.66380 2.68060 2.69529 2.70611 2.71901 Alpha virt. eigenvalues -- 2.75537 2.76078 2.78068 2.79927 2.81107 Alpha virt. eigenvalues -- 2.82321 2.83843 2.86170 2.88429 2.88638 Alpha virt. eigenvalues -- 2.90219 2.91892 2.94911 2.95933 2.98057 Alpha virt. eigenvalues -- 2.99298 3.00709 3.02597 3.04513 3.06320 Alpha virt. eigenvalues -- 3.08481 3.11481 3.13300 3.14518 3.16935 Alpha virt. eigenvalues -- 3.18164 3.20019 3.21099 3.23351 3.26365 Alpha virt. eigenvalues -- 3.26973 3.27813 3.28368 3.30693 3.31121 Alpha virt. eigenvalues -- 3.32668 3.33649 3.35016 3.35228 3.38814 Alpha virt. eigenvalues -- 3.39810 3.41646 3.42914 3.43751 3.44206 Alpha virt. eigenvalues -- 3.46157 3.46674 3.47904 3.48404 3.51244 Alpha virt. eigenvalues -- 3.51787 3.52637 3.52934 3.54542 3.55383 Alpha virt. eigenvalues -- 3.56291 3.56341 3.57993 3.58568 3.59853 Alpha virt. eigenvalues -- 3.60276 3.62400 3.63479 3.63719 3.64878 Alpha virt. eigenvalues -- 3.66570 3.67670 3.68431 3.69334 3.69977 Alpha virt. eigenvalues -- 3.71047 3.72089 3.72478 3.74032 3.75759 Alpha virt. eigenvalues -- 3.76058 3.77506 3.78343 3.79448 3.80807 Alpha virt. eigenvalues -- 3.81163 3.82024 3.82934 3.84055 3.86873 Alpha virt. eigenvalues -- 3.88078 3.88740 3.88977 3.90686 3.91236 Alpha virt. eigenvalues -- 3.92964 3.94137 3.94986 3.96276 3.98145 Alpha virt. eigenvalues -- 3.99661 4.00509 4.00679 4.01998 4.03842 Alpha virt. eigenvalues -- 4.04671 4.06076 4.07397 4.07674 4.08504 Alpha virt. eigenvalues -- 4.08697 4.11064 4.12541 4.12805 4.14093 Alpha virt. eigenvalues -- 4.15610 4.16887 4.17976 4.18266 4.20226 Alpha virt. eigenvalues -- 4.20438 4.21855 4.23816 4.24928 4.25790 Alpha virt. eigenvalues -- 4.27016 4.27771 4.28397 4.30076 4.31913 Alpha virt. eigenvalues -- 4.33238 4.33543 4.36138 4.37620 4.38273 Alpha virt. eigenvalues -- 4.39246 4.40664 4.42220 4.44147 4.45920 Alpha virt. eigenvalues -- 4.47390 4.48222 4.48897 4.50472 4.51397 Alpha virt. eigenvalues -- 4.53054 4.55704 4.57699 4.58823 4.59703 Alpha virt. eigenvalues -- 4.61086 4.61616 4.62657 4.64449 4.65411 Alpha virt. eigenvalues -- 4.66242 4.66631 4.67628 4.69228 4.69447 Alpha virt. eigenvalues -- 4.71071 4.72391 4.73818 4.75087 4.75523 Alpha virt. eigenvalues -- 4.78325 4.79466 4.82098 4.83479 4.85727 Alpha virt. eigenvalues -- 4.86096 4.88927 4.89964 4.90603 4.91603 Alpha virt. eigenvalues -- 4.93196 4.93704 4.95590 4.96540 4.98103 Alpha virt. eigenvalues -- 4.99567 4.99771 5.02098 5.04806 5.06255 Alpha virt. eigenvalues -- 5.08276 5.08651 5.10538 5.11075 5.12114 Alpha virt. eigenvalues -- 5.14084 5.14941 5.16112 5.16959 5.18842 Alpha virt. eigenvalues -- 5.20745 5.21588 5.22698 5.23437 5.25556 Alpha virt. eigenvalues -- 5.26247 5.27080 5.29268 5.31403 5.31560 Alpha virt. eigenvalues -- 5.33655 5.35924 5.36580 5.38426 5.38625 Alpha virt. eigenvalues -- 5.40889 5.42343 5.45535 5.46753 5.47672 Alpha virt. eigenvalues -- 5.49460 5.51353 5.54101 5.55626 5.58579 Alpha virt. eigenvalues -- 5.59545 5.60440 5.61331 5.66454 5.69541 Alpha virt. eigenvalues -- 5.73025 5.75038 5.79201 5.81079 5.85259 Alpha virt. eigenvalues -- 5.86215 5.87681 5.90978 5.92629 5.95047 Alpha virt. eigenvalues -- 5.95591 5.97243 5.99413 6.00523 6.03599 Alpha virt. eigenvalues -- 6.04459 6.06537 6.07470 6.08965 6.13606 Alpha virt. eigenvalues -- 6.14311 6.21455 6.26959 6.27986 6.31141 Alpha virt. eigenvalues -- 6.34610 6.36269 6.38536 6.43618 6.48455 Alpha virt. eigenvalues -- 6.52343 6.53921 6.55791 6.56143 6.59939 Alpha virt. eigenvalues -- 6.60243 6.62543 6.65797 6.66328 6.67402 Alpha virt. eigenvalues -- 6.69592 6.70304 6.72257 6.74676 6.74759 Alpha virt. eigenvalues -- 6.79477 6.80802 6.84630 6.85763 6.87414 Alpha virt. eigenvalues -- 6.94445 6.95870 6.96404 6.99494 7.05643 Alpha virt. eigenvalues -- 7.06513 7.08167 7.09787 7.13921 7.16753 Alpha virt. eigenvalues -- 7.19310 7.23827 7.24288 7.28344 7.32138 Alpha virt. eigenvalues -- 7.35178 7.40880 7.47208 7.48887 7.51902 Alpha virt. eigenvalues -- 7.68502 7.80729 7.84443 7.90807 8.03177 Alpha virt. eigenvalues -- 8.24084 8.37528 8.41499 13.89443 15.59150 Alpha virt. eigenvalues -- 15.96678 16.12491 17.55203 17.86089 18.15887 Alpha virt. eigenvalues -- 18.20637 18.43267 19.73150 Beta occ. eigenvalues -- -19.36869 -19.31617 -19.31166 -19.30847 -10.37100 Beta occ. eigenvalues -- -10.35164 -10.29882 -10.29461 -10.29278 -10.27774 Beta occ. eigenvalues -- -1.28523 -1.23882 -1.02877 -0.97119 -0.89147 Beta occ. eigenvalues -- -0.85974 -0.81174 -0.78667 -0.71512 -0.66622 Beta occ. eigenvalues -- -0.64164 -0.61383 -0.58939 -0.57544 -0.55464 Beta occ. eigenvalues -- -0.54897 -0.51919 -0.51352 -0.50510 -0.49313 Beta occ. eigenvalues -- -0.48431 -0.47867 -0.47284 -0.45044 -0.43958 Beta occ. eigenvalues -- -0.43560 -0.42750 -0.38105 -0.36707 -0.35013 Beta virt. eigenvalues -- -0.03824 0.02657 0.03392 0.03700 0.04183 Beta virt. eigenvalues -- 0.05222 0.05357 0.05579 0.05860 0.06402 Beta virt. eigenvalues -- 0.07610 0.07786 0.08318 0.08730 0.09680 Beta virt. eigenvalues -- 0.10387 0.11104 0.11222 0.11405 0.11702 Beta virt. eigenvalues -- 0.12098 0.12399 0.13053 0.13261 0.13947 Beta virt. eigenvalues -- 0.14266 0.14287 0.14729 0.15201 0.15825 Beta virt. eigenvalues -- 0.16212 0.16627 0.17161 0.17404 0.17705 Beta virt. eigenvalues -- 0.18431 0.19165 0.20111 0.20377 0.20734 Beta virt. eigenvalues -- 0.21003 0.21382 0.21906 0.22661 0.22665 Beta virt. eigenvalues -- 0.22930 0.23672 0.24296 0.24767 0.25253 Beta virt. eigenvalues -- 0.25853 0.25881 0.26700 0.26879 0.27385 Beta virt. eigenvalues -- 0.27408 0.27514 0.28331 0.28521 0.29770 Beta virt. eigenvalues -- 0.30414 0.30690 0.30852 0.31205 0.31684 Beta virt. eigenvalues -- 0.31892 0.32411 0.32707 0.33388 0.34502 Beta virt. eigenvalues -- 0.34663 0.34991 0.35411 0.35621 0.36012 Beta virt. eigenvalues -- 0.36705 0.37209 0.37774 0.38114 0.38653 Beta virt. eigenvalues -- 0.38930 0.39487 0.39648 0.40139 0.41064 Beta virt. eigenvalues -- 0.41272 0.41479 0.41745 0.42621 0.42974 Beta virt. eigenvalues -- 0.43183 0.43382 0.43554 0.43905 0.44502 Beta virt. eigenvalues -- 0.44751 0.44803 0.45909 0.46487 0.46789 Beta virt. eigenvalues -- 0.46962 0.47695 0.47885 0.48426 0.48883 Beta virt. eigenvalues -- 0.49620 0.49949 0.50349 0.50912 0.50979 Beta virt. eigenvalues -- 0.51743 0.51928 0.52531 0.52999 0.53569 Beta virt. eigenvalues -- 0.53939 0.54304 0.55023 0.55489 0.56145 Beta virt. eigenvalues -- 0.56597 0.57667 0.57764 0.58545 0.59069 Beta virt. eigenvalues -- 0.59544 0.59818 0.60374 0.60615 0.60985 Beta virt. eigenvalues -- 0.62295 0.62495 0.62903 0.63579 0.63848 Beta virt. eigenvalues -- 0.64538 0.65047 0.65136 0.66408 0.66960 Beta virt. eigenvalues -- 0.68430 0.69014 0.69332 0.70012 0.70507 Beta virt. eigenvalues -- 0.71744 0.72223 0.72456 0.73581 0.74191 Beta virt. eigenvalues -- 0.75712 0.75783 0.76361 0.76932 0.77155 Beta virt. eigenvalues -- 0.78229 0.78534 0.78944 0.79492 0.80432 Beta virt. eigenvalues -- 0.80704 0.81272 0.82015 0.82686 0.82714 Beta virt. eigenvalues -- 0.83325 0.83782 0.84406 0.84667 0.84939 Beta virt. eigenvalues -- 0.86252 0.86671 0.87298 0.87937 0.88477 Beta virt. eigenvalues -- 0.89025 0.89603 0.90317 0.90429 0.91129 Beta virt. eigenvalues -- 0.91741 0.92204 0.92434 0.93102 0.93520 Beta virt. eigenvalues -- 0.94371 0.94762 0.95442 0.95593 0.96600 Beta virt. eigenvalues -- 0.97003 0.97279 0.98356 0.98525 0.99776 Beta virt. eigenvalues -- 1.00118 1.00798 1.01354 1.01918 1.02118 Beta virt. eigenvalues -- 1.02458 1.03319 1.04215 1.05086 1.05420 Beta virt. eigenvalues -- 1.05999 1.06803 1.07560 1.08151 1.08315 Beta virt. eigenvalues -- 1.08731 1.09509 1.09834 1.10801 1.11213 Beta virt. eigenvalues -- 1.11664 1.11850 1.12791 1.13928 1.14800 Beta virt. eigenvalues -- 1.15076 1.16059 1.16471 1.17126 1.17398 Beta virt. eigenvalues -- 1.18448 1.18992 1.19934 1.20991 1.21479 Beta virt. eigenvalues -- 1.21843 1.22714 1.23250 1.23579 1.24632 Beta virt. eigenvalues -- 1.25159 1.25282 1.25900 1.26339 1.26615 Beta virt. eigenvalues -- 1.28560 1.29290 1.29391 1.30670 1.31048 Beta virt. eigenvalues -- 1.31226 1.32270 1.32848 1.33816 1.34944 Beta virt. eigenvalues -- 1.36438 1.37103 1.37529 1.38273 1.38990 Beta virt. eigenvalues -- 1.39527 1.40097 1.40353 1.41179 1.42214 Beta virt. eigenvalues -- 1.42568 1.43313 1.44305 1.45015 1.45187 Beta virt. eigenvalues -- 1.46189 1.46979 1.47315 1.47706 1.48507 Beta virt. eigenvalues -- 1.49896 1.50520 1.50669 1.51317 1.52008 Beta virt. eigenvalues -- 1.53153 1.54061 1.54812 1.55739 1.56069 Beta virt. eigenvalues -- 1.56877 1.57088 1.57847 1.58409 1.58947 Beta virt. eigenvalues -- 1.59344 1.60584 1.61004 1.61526 1.61741 Beta virt. eigenvalues -- 1.62458 1.62799 1.63432 1.63984 1.64619 Beta virt. eigenvalues -- 1.65242 1.65686 1.67188 1.67821 1.68057 Beta virt. eigenvalues -- 1.68416 1.68867 1.69621 1.69808 1.70842 Beta virt. eigenvalues -- 1.71777 1.72153 1.72639 1.74057 1.74419 Beta virt. eigenvalues -- 1.76176 1.76645 1.77211 1.78285 1.78895 Beta virt. eigenvalues -- 1.79943 1.80219 1.80998 1.82182 1.82382 Beta virt. eigenvalues -- 1.83423 1.83646 1.85097 1.85320 1.86104 Beta virt. eigenvalues -- 1.86879 1.86960 1.88210 1.88729 1.89366 Beta virt. eigenvalues -- 1.90731 1.91646 1.91878 1.93285 1.93838 Beta virt. eigenvalues -- 1.95247 1.95363 1.96366 1.97216 1.98070 Beta virt. eigenvalues -- 1.99002 1.99260 1.99895 2.00547 2.02585 Beta virt. eigenvalues -- 2.03623 2.04276 2.05404 2.05634 2.08731 Beta virt. eigenvalues -- 2.08940 2.09404 2.10559 2.11222 2.12029 Beta virt. eigenvalues -- 2.12684 2.13120 2.13935 2.15261 2.16156 Beta virt. eigenvalues -- 2.16959 2.17624 2.17917 2.18795 2.19684 Beta virt. eigenvalues -- 2.20384 2.21066 2.22027 2.22672 2.24163 Beta virt. eigenvalues -- 2.24803 2.25626 2.27008 2.28517 2.29462 Beta virt. eigenvalues -- 2.30083 2.31446 2.31972 2.32628 2.33211 Beta virt. eigenvalues -- 2.33605 2.35816 2.36592 2.37433 2.38112 Beta virt. eigenvalues -- 2.38695 2.39749 2.40897 2.42112 2.44043 Beta virt. eigenvalues -- 2.44455 2.45993 2.47423 2.49212 2.49967 Beta virt. eigenvalues -- 2.52344 2.53231 2.53808 2.55564 2.56547 Beta virt. eigenvalues -- 2.58986 2.59474 2.62261 2.64054 2.64962 Beta virt. eigenvalues -- 2.65608 2.66597 2.68536 2.69838 2.70859 Beta virt. eigenvalues -- 2.72061 2.75756 2.76251 2.78185 2.80042 Beta virt. eigenvalues -- 2.81300 2.82568 2.84041 2.86442 2.88629 Beta virt. eigenvalues -- 2.88881 2.90362 2.92274 2.95124 2.96152 Beta virt. eigenvalues -- 2.98285 2.99423 3.00806 3.02916 3.04777 Beta virt. eigenvalues -- 3.06563 3.08678 3.11632 3.13459 3.14757 Beta virt. eigenvalues -- 3.17293 3.18308 3.20174 3.21149 3.23557 Beta virt. eigenvalues -- 3.26670 3.27154 3.28147 3.28385 3.30897 Beta virt. eigenvalues -- 3.31236 3.33122 3.33752 3.35202 3.35405 Beta virt. eigenvalues -- 3.38857 3.40012 3.41691 3.42985 3.44053 Beta virt. eigenvalues -- 3.44376 3.46263 3.46796 3.47984 3.48684 Beta virt. eigenvalues -- 3.51329 3.51823 3.52661 3.53101 3.54692 Beta virt. eigenvalues -- 3.55480 3.56349 3.56455 3.58099 3.58652 Beta virt. eigenvalues -- 3.59904 3.60311 3.62449 3.63550 3.63791 Beta virt. eigenvalues -- 3.64916 3.66648 3.67756 3.68479 3.69366 Beta virt. eigenvalues -- 3.70013 3.71096 3.72157 3.72506 3.74123 Beta virt. eigenvalues -- 3.75790 3.76097 3.77554 3.78398 3.79504 Beta virt. eigenvalues -- 3.80855 3.81208 3.82061 3.82963 3.84133 Beta virt. eigenvalues -- 3.86900 3.88126 3.88818 3.89051 3.90746 Beta virt. eigenvalues -- 3.91303 3.93033 3.94190 3.95068 3.96312 Beta virt. eigenvalues -- 3.98224 3.99727 4.00559 4.00723 4.02058 Beta virt. eigenvalues -- 4.03926 4.04702 4.06123 4.07500 4.07816 Beta virt. eigenvalues -- 4.08559 4.08739 4.11150 4.12597 4.12892 Beta virt. eigenvalues -- 4.14194 4.15713 4.16974 4.18060 4.18378 Beta virt. eigenvalues -- 4.20288 4.20499 4.21918 4.23878 4.25000 Beta virt. eigenvalues -- 4.25914 4.27081 4.27840 4.28481 4.30147 Beta virt. eigenvalues -- 4.31968 4.33262 4.33696 4.36254 4.37758 Beta virt. eigenvalues -- 4.38403 4.39299 4.40842 4.42452 4.44204 Beta virt. eigenvalues -- 4.46018 4.47697 4.48479 4.49027 4.50538 Beta virt. eigenvalues -- 4.51451 4.53196 4.55819 4.57748 4.58850 Beta virt. eigenvalues -- 4.59761 4.61119 4.62283 4.62848 4.64564 Beta virt. eigenvalues -- 4.65683 4.66315 4.67352 4.67808 4.69482 Beta virt. eigenvalues -- 4.70057 4.71101 4.72627 4.74102 4.75390 Beta virt. eigenvalues -- 4.75672 4.78572 4.80324 4.82376 4.83525 Beta virt. eigenvalues -- 4.85983 4.86427 4.89019 4.90077 4.90875 Beta virt. eigenvalues -- 4.91795 4.93409 4.94109 4.95647 4.96918 Beta virt. eigenvalues -- 4.98332 4.99635 4.99826 5.02279 5.04898 Beta virt. eigenvalues -- 5.06356 5.08310 5.08669 5.10594 5.11136 Beta virt. eigenvalues -- 5.12141 5.14193 5.15026 5.16164 5.17034 Beta virt. eigenvalues -- 5.18921 5.20928 5.21632 5.22756 5.23628 Beta virt. eigenvalues -- 5.25620 5.26300 5.27107 5.29316 5.31438 Beta virt. eigenvalues -- 5.31603 5.33698 5.36037 5.36624 5.38452 Beta virt. eigenvalues -- 5.38652 5.40937 5.42392 5.45568 5.46799 Beta virt. eigenvalues -- 5.47722 5.49490 5.51428 5.54204 5.55663 Beta virt. eigenvalues -- 5.58608 5.59604 5.60524 5.61370 5.66519 Beta virt. eigenvalues -- 5.69591 5.73142 5.75214 5.79315 5.81215 Beta virt. eigenvalues -- 5.85326 5.86762 5.87891 5.91075 5.92801 Beta virt. eigenvalues -- 5.95266 5.95862 5.97410 5.99537 6.00716 Beta virt. eigenvalues -- 6.03655 6.04827 6.07276 6.09087 6.09279 Beta virt. eigenvalues -- 6.14136 6.14985 6.21669 6.28836 6.29818 Beta virt. eigenvalues -- 6.31738 6.36323 6.38102 6.40550 6.44255 Beta virt. eigenvalues -- 6.48964 6.52471 6.54577 6.56539 6.57511 Beta virt. eigenvalues -- 6.60243 6.61299 6.63108 6.66346 6.66995 Beta virt. eigenvalues -- 6.68648 6.70299 6.71058 6.73078 6.75729 Beta virt. eigenvalues -- 6.76087 6.79886 6.82138 6.85187 6.89998 Beta virt. eigenvalues -- 6.91684 6.94626 6.96511 6.97226 6.99814 Beta virt. eigenvalues -- 7.05946 7.08730 7.09243 7.11036 7.15151 Beta virt. eigenvalues -- 7.17642 7.21127 7.25178 7.26335 7.29652 Beta virt. eigenvalues -- 7.32468 7.37844 7.41346 7.48388 7.49073 Beta virt. eigenvalues -- 7.54602 7.68570 7.80882 7.85065 7.91254 Beta virt. eigenvalues -- 8.04427 8.24107 8.37593 8.42477 13.92188 Beta virt. eigenvalues -- 15.59207 15.96685 16.13741 17.55208 17.86099 Beta virt. eigenvalues -- 18.15935 18.20649 18.43273 19.73177 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.407637 0.429597 -0.017249 -0.003617 -0.036221 -0.096137 2 C 0.429597 7.348205 0.386986 0.553146 -0.988344 -0.256083 3 H -0.017249 0.386986 0.403818 -0.000463 -0.076611 0.016045 4 H -0.003617 0.553146 -0.000463 0.457162 -0.147006 -0.017230 5 C -0.036221 -0.988344 -0.076611 -0.147006 7.730373 -0.637595 6 C -0.096137 -0.256083 0.016045 -0.017230 -0.637595 6.458559 7 H -0.001172 0.033854 0.014880 -0.003683 -0.187216 0.264660 8 C -0.006913 -0.068888 -0.001247 0.001262 0.007194 -0.254950 9 H -0.000629 0.004996 0.003941 0.000982 0.018909 -0.055673 10 H -0.004031 -0.029847 -0.006805 -0.002962 -0.089556 -0.031724 11 C -0.000393 -0.003272 -0.000355 0.000556 -0.022808 -0.012208 12 H 0.000044 0.002535 0.000284 0.000041 -0.002879 -0.016622 13 H 0.000367 0.000895 -0.000332 0.000186 0.013051 -0.013046 14 H -0.000104 0.000922 -0.000541 0.000025 -0.015140 -0.011719 15 C 0.021270 -0.090233 -0.035807 -0.049810 -0.697505 0.013229 16 H 0.001696 -0.029009 -0.005330 -0.006091 -0.003589 -0.017953 17 H 0.004020 0.044474 -0.002506 0.006256 -0.027832 -0.049896 18 H -0.003855 -0.043952 0.001554 -0.024925 -0.158297 0.029352 19 O 0.010518 0.061034 0.000067 0.037115 -0.398314 0.064842 20 O -0.002878 0.023525 0.001334 -0.003333 -0.142781 0.073673 21 O 0.014605 0.070422 0.003317 0.008032 -0.017977 -0.244463 22 O -0.004923 -0.010981 0.000904 -0.000564 0.011307 -0.068230 23 H 0.004158 -0.001190 -0.001031 -0.000253 -0.018060 0.002861 7 8 9 10 11 12 1 H -0.001172 -0.006913 -0.000629 -0.004031 -0.000393 0.000044 2 C 0.033854 -0.068888 0.004996 -0.029847 -0.003272 0.002535 3 H 0.014880 -0.001247 0.003941 -0.006805 -0.000355 0.000284 4 H -0.003683 0.001262 0.000982 -0.002962 0.000556 0.000041 5 C -0.187216 0.007194 0.018909 -0.089556 -0.022808 -0.002879 6 C 0.264660 -0.254950 -0.055673 -0.031724 -0.012208 -0.016622 7 H 0.862029 -0.145614 0.008704 0.008945 -0.032510 -0.008153 8 C -0.145614 6.298721 0.422801 0.487286 -0.127934 0.006179 9 H 0.008704 0.422801 0.389301 -0.028832 -0.031671 -0.001097 10 H 0.008945 0.487286 -0.028832 0.505992 -0.030390 -0.005602 11 C -0.032510 -0.127934 -0.031671 -0.030390 6.128009 0.381882 12 H -0.008153 0.006179 -0.001097 -0.005602 0.381882 0.352309 13 H -0.020875 0.003014 -0.002882 -0.008003 0.386419 0.014225 14 H -0.009720 -0.025867 -0.008715 0.004337 0.426685 -0.009335 15 C -0.084761 -0.021475 -0.004880 0.017905 -0.007555 0.000119 16 H 0.000711 0.000942 -0.010603 0.003180 -0.001249 -0.000448 17 H -0.040790 -0.010487 -0.007582 -0.004001 0.001284 0.000417 18 H 0.000968 0.010149 0.001284 0.002602 -0.000457 -0.000032 19 O 0.059503 -0.003224 0.000168 0.008897 -0.000082 0.000784 20 O -0.055343 -0.005116 -0.000841 -0.002299 0.002027 0.000261 21 O -0.127238 0.090341 -0.007149 0.029567 0.009688 -0.011103 22 O -0.032850 -0.005558 0.003403 -0.009766 0.007719 0.004796 23 H 0.000327 0.004295 0.000398 -0.001355 -0.000343 0.000013 13 14 15 16 17 18 1 H 0.000367 -0.000104 0.021270 0.001696 0.004020 -0.003855 2 C 0.000895 0.000922 -0.090233 -0.029009 0.044474 -0.043952 3 H -0.000332 -0.000541 -0.035807 -0.005330 -0.002506 0.001554 4 H 0.000186 0.000025 -0.049810 -0.006091 0.006256 -0.024925 5 C 0.013051 -0.015140 -0.697505 -0.003589 -0.027832 -0.158297 6 C -0.013046 -0.011719 0.013229 -0.017953 -0.049896 0.029352 7 H -0.020875 -0.009720 -0.084761 0.000711 -0.040790 0.000968 8 C 0.003014 -0.025867 -0.021475 0.000942 -0.010487 0.010149 9 H -0.002882 -0.008715 -0.004880 -0.010603 -0.007582 0.001284 10 H -0.008003 0.004337 0.017905 0.003180 -0.004001 0.002602 11 C 0.386419 0.426685 -0.007555 -0.001249 0.001284 -0.000457 12 H 0.014225 -0.009335 0.000119 -0.000448 0.000417 -0.000032 13 H 0.375242 -0.005942 -0.000660 -0.000524 0.002002 -0.000184 14 H -0.005942 0.378437 0.004455 0.000157 0.000289 0.000162 15 C -0.000660 0.004455 7.013719 0.373405 0.379846 0.576058 16 H -0.000524 0.000157 0.373405 0.397183 -0.020899 0.003929 17 H 0.002002 0.000289 0.379846 -0.020899 0.435477 -0.041212 18 H -0.000184 0.000162 0.576058 0.003929 -0.041212 0.511408 19 O -0.001020 -0.000021 0.005260 -0.002776 0.006912 -0.033338 20 O 0.000993 0.000479 -0.022672 -0.002517 0.051053 -0.012307 21 O 0.000784 0.007632 0.008583 0.002119 0.004869 -0.003095 22 O -0.002408 -0.000727 -0.001862 0.000279 -0.001542 0.000634 23 H -0.000085 0.000044 0.001834 0.000406 -0.000739 0.000015 19 20 21 22 23 1 H 0.010518 -0.002878 0.014605 -0.004923 0.004158 2 C 0.061034 0.023525 0.070422 -0.010981 -0.001190 3 H 0.000067 0.001334 0.003317 0.000904 -0.001031 4 H 0.037115 -0.003333 0.008032 -0.000564 -0.000253 5 C -0.398314 -0.142781 -0.017977 0.011307 -0.018060 6 C 0.064842 0.073673 -0.244463 -0.068230 0.002861 7 H 0.059503 -0.055343 -0.127238 -0.032850 0.000327 8 C -0.003224 -0.005116 0.090341 -0.005558 0.004295 9 H 0.000168 -0.000841 -0.007149 0.003403 0.000398 10 H 0.008897 -0.002299 0.029567 -0.009766 -0.001355 11 C -0.000082 0.002027 0.009688 0.007719 -0.000343 12 H 0.000784 0.000261 -0.011103 0.004796 0.000013 13 H -0.001020 0.000993 0.000784 -0.002408 -0.000085 14 H -0.000021 0.000479 0.007632 -0.000727 0.000044 15 C 0.005260 -0.022672 0.008583 -0.001862 0.001834 16 H -0.002776 -0.002517 0.002119 0.000279 0.000406 17 H 0.006912 0.051053 0.004869 -0.001542 -0.000739 18 H -0.033338 -0.012307 -0.003095 0.000634 0.000015 19 O 8.827016 -0.319240 -0.003253 -0.019095 -0.001856 20 O -0.319240 8.855341 0.002088 0.010896 0.005056 21 O -0.003253 0.002088 8.929408 -0.202946 0.026516 22 O -0.019095 0.010896 -0.202946 8.547964 0.177359 23 H -0.001856 0.005056 0.026516 0.177359 0.599253 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.008539 -0.011384 0.003859 -0.012522 0.015573 -0.008158 2 C -0.011384 0.024851 -0.002544 0.014147 -0.015932 0.007776 3 H 0.003859 -0.002544 -0.002646 -0.000078 0.007584 -0.004723 4 H -0.012522 0.014147 -0.000078 0.021010 -0.034432 0.009136 5 C 0.015573 -0.015932 0.007584 -0.034432 0.001267 0.007095 6 C -0.008158 0.007776 -0.004723 0.009136 0.007095 0.122626 7 H 0.002755 -0.003890 -0.000242 -0.001917 0.030588 -0.066616 8 C 0.000491 -0.004835 -0.000162 -0.001403 -0.024631 -0.025094 9 H -0.000002 0.000343 0.000135 -0.000067 -0.003947 0.001240 10 H 0.000400 -0.001191 -0.000233 -0.000257 -0.002795 -0.008446 11 C -0.000487 0.000241 -0.000209 0.000351 -0.002206 -0.002385 12 H -0.000058 -0.000049 -0.000026 0.000013 -0.000411 -0.000951 13 H -0.000075 -0.000022 -0.000011 0.000047 0.000283 0.001321 14 H -0.000035 -0.000012 -0.000046 0.000019 -0.000749 -0.000921 15 C 0.000325 -0.005483 -0.000634 0.001623 -0.007149 0.002010 16 H 0.000966 -0.005460 -0.000928 -0.002907 0.015064 -0.008942 17 H -0.000467 0.003112 0.000542 0.001030 -0.007559 0.012301 18 H 0.000019 0.001760 -0.000135 0.001075 -0.005628 0.000441 19 O -0.000252 0.008788 0.000344 0.009491 -0.005889 -0.022627 20 O -0.000763 -0.003504 -0.000083 -0.001377 0.009363 0.017997 21 O 0.001931 -0.000415 0.000117 -0.000860 0.007731 -0.013476 22 O -0.000371 0.000697 -0.000010 0.000266 -0.005897 0.002923 23 H 0.000151 -0.000157 0.000005 -0.000036 0.000365 -0.000758 7 8 9 10 11 12 1 H 0.002755 0.000491 -0.000002 0.000400 -0.000487 -0.000058 2 C -0.003890 -0.004835 0.000343 -0.001191 0.000241 -0.000049 3 H -0.000242 -0.000162 0.000135 -0.000233 -0.000209 -0.000026 4 H -0.001917 -0.001403 -0.000067 -0.000257 0.000351 0.000013 5 C 0.030588 -0.024631 -0.003947 -0.002795 -0.002206 -0.000411 6 C -0.066616 -0.025094 0.001240 -0.008446 -0.002385 -0.000951 7 H 0.066683 -0.024022 -0.004110 0.003452 -0.006179 -0.002775 8 C -0.024022 0.060174 0.003198 0.003476 0.007472 0.002883 9 H -0.004110 0.003198 0.001552 -0.001642 0.000886 0.000257 10 H 0.003452 0.003476 -0.001642 0.007554 0.000009 -0.000482 11 C -0.006179 0.007472 0.000886 0.000009 0.003524 0.000387 12 H -0.002775 0.002883 0.000257 -0.000482 0.000387 0.000769 13 H -0.002188 0.000313 0.000603 -0.000421 -0.000071 0.000090 14 H -0.002899 0.000586 0.000670 -0.000765 0.000060 0.000860 15 C 0.000110 0.002385 0.000921 0.000582 0.000607 0.000078 16 H 0.003780 -0.000784 -0.000858 -0.000376 -0.000840 -0.000018 17 H -0.005180 -0.001034 0.000460 -0.000328 0.000586 0.000050 18 H -0.000100 0.000863 0.000305 0.000267 0.000139 0.000005 19 O 0.019317 0.001083 -0.000192 0.000686 -0.000663 -0.000250 20 O -0.016297 0.000852 0.000446 -0.000115 0.000609 0.000161 21 O 0.008850 -0.003802 -0.000252 0.001282 -0.001255 -0.000776 22 O -0.001497 0.002023 0.000096 0.000064 0.000148 0.000017 23 H -0.000120 0.000276 0.000012 0.000037 0.000021 0.000016 13 14 15 16 17 18 1 H -0.000075 -0.000035 0.000325 0.000966 -0.000467 0.000019 2 C -0.000022 -0.000012 -0.005483 -0.005460 0.003112 0.001760 3 H -0.000011 -0.000046 -0.000634 -0.000928 0.000542 -0.000135 4 H 0.000047 0.000019 0.001623 -0.002907 0.001030 0.001075 5 C 0.000283 -0.000749 -0.007149 0.015064 -0.007559 -0.005628 6 C 0.001321 -0.000921 0.002010 -0.008942 0.012301 0.000441 7 H -0.002188 -0.002899 0.000110 0.003780 -0.005180 -0.000100 8 C 0.000313 0.000586 0.002385 -0.000784 -0.001034 0.000863 9 H 0.000603 0.000670 0.000921 -0.000858 0.000460 0.000305 10 H -0.000421 -0.000765 0.000582 -0.000376 -0.000328 0.000267 11 C -0.000071 0.000060 0.000607 -0.000840 0.000586 0.000139 12 H 0.000090 0.000860 0.000078 -0.000018 0.000050 0.000005 13 H 0.000235 -0.000083 0.000164 -0.000145 0.000240 -0.000003 14 H -0.000083 0.003612 0.000225 -0.000066 0.000131 0.000018 15 C 0.000164 0.000225 0.018834 0.000852 -0.000649 -0.000740 16 H -0.000145 -0.000066 0.000852 0.004006 -0.001701 -0.002058 17 H 0.000240 0.000131 -0.000649 -0.001701 0.001967 -0.000379 18 H -0.000003 0.000018 -0.000740 -0.002058 -0.000379 0.003371 19 O -0.000247 -0.000138 -0.009817 -0.001623 0.003223 -0.003389 20 O 0.000161 0.000065 -0.002741 0.002287 -0.009331 -0.000337 21 O -0.000347 -0.000720 -0.000888 0.000311 -0.000515 -0.000058 22 O -0.000036 0.000090 0.000275 -0.000088 0.000122 0.000058 23 H 0.000006 0.000005 0.000210 0.000008 -0.000040 0.000010 19 20 21 22 23 1 H -0.000252 -0.000763 0.001931 -0.000371 0.000151 2 C 0.008788 -0.003504 -0.000415 0.000697 -0.000157 3 H 0.000344 -0.000083 0.000117 -0.000010 0.000005 4 H 0.009491 -0.001377 -0.000860 0.000266 -0.000036 5 C -0.005889 0.009363 0.007731 -0.005897 0.000365 6 C -0.022627 0.017997 -0.013476 0.002923 -0.000758 7 H 0.019317 -0.016297 0.008850 -0.001497 -0.000120 8 C 0.001083 0.000852 -0.003802 0.002023 0.000276 9 H -0.000192 0.000446 -0.000252 0.000096 0.000012 10 H 0.000686 -0.000115 0.001282 0.000064 0.000037 11 C -0.000663 0.000609 -0.001255 0.000148 0.000021 12 H -0.000250 0.000161 -0.000776 0.000017 0.000016 13 H -0.000247 0.000161 -0.000347 -0.000036 0.000006 14 H -0.000138 0.000065 -0.000720 0.000090 0.000005 15 C -0.009817 -0.002741 -0.000888 0.000275 0.000210 16 H -0.001623 0.002287 0.000311 -0.000088 0.000008 17 H 0.003223 -0.009331 -0.000515 0.000122 -0.000040 18 H -0.003389 -0.000337 -0.000058 0.000058 0.000010 19 O 0.460053 -0.177462 0.002364 -0.002889 0.001518 20 O -0.177462 0.894623 -0.002784 0.003542 -0.000662 21 O 0.002364 -0.002784 0.004706 -0.001654 -0.000076 22 O -0.002889 0.003542 -0.001654 0.004832 0.000196 23 H 0.001518 -0.000662 -0.000076 0.000196 -0.000894 Mulliken charges and spin densities: 1 2 1 H 0.284207 0.000435 2 C -1.438791 0.006836 3 H 0.315147 -0.000124 4 H 0.195174 0.002353 5 C 1.886898 -0.022311 6 C 0.860310 0.021769 7 H 0.495345 -0.002497 8 C -0.654912 0.000308 9 H 0.305667 0.000055 10 H 0.186462 0.000759 11 C -1.073042 0.000746 12 H 0.291381 -0.000210 13 H 0.258782 -0.000183 14 H 0.264206 -0.000093 15 C -1.398463 0.001099 16 H 0.316979 0.000480 17 H 0.270587 -0.003419 18 H 0.183537 -0.004495 19 O -0.299898 0.281430 20 O -0.457399 0.714650 21 O -0.590745 -0.000588 22 O -0.403809 0.002905 23 H 0.202377 0.000095 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.644263 0.009500 5 C 1.886898 -0.022311 6 C 1.355655 0.019272 8 C -0.162783 0.001122 11 C -0.258674 0.000260 15 C -0.627360 -0.006335 19 O -0.299898 0.281430 20 O -0.457399 0.714650 21 O -0.590745 -0.000588 22 O -0.201432 0.003000 APT charges: 1 1 H 0.025516 2 C -0.029653 3 H 0.016948 4 H 0.006841 5 C 0.378429 6 C 0.347985 7 H -0.009179 8 C 0.064243 9 H -0.017878 10 H -0.015277 11 C 0.054280 12 H 0.009743 13 H -0.015295 14 H -0.022974 15 C -0.035914 16 H 0.022907 17 H 0.017711 18 H 0.004486 19 O -0.342313 20 O -0.114654 21 O -0.324356 22 O -0.269130 23 H 0.247535 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.019651 5 C 0.378429 6 C 0.338806 8 C 0.031088 11 C 0.025754 15 C 0.009190 19 O -0.342313 20 O -0.114654 21 O -0.324356 22 O -0.021595 Electronic spatial extent (au): = 1540.7166 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1833 Y= -3.2851 Z= 0.7178 Tot= 3.3676 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.8304 YY= -61.6413 ZZ= -61.6467 XY= -1.2804 XZ= -3.6024 YZ= 0.8754 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4576 YY= 0.7315 ZZ= 0.7261 XY= -1.2804 XZ= -3.6024 YZ= 0.8754 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1181 YYY= 11.7170 ZZZ= 0.2742 XYY= -12.1658 XXY= -4.0872 XXZ= 4.3007 XZZ= -2.0102 YZZ= 3.0401 YYZ= 2.7471 XYZ= -4.7057 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1035.6438 YYYY= -600.0545 ZZZZ= -331.4618 XXXY= 12.1536 XXXZ= 3.8458 YYYX= -29.0194 YYYZ= 6.3416 ZZZX= 5.4491 ZZZY= 1.4420 XXYY= -270.4432 XXZZ= -233.8040 YYZZ= -157.4261 XXYZ= 3.4930 YYXZ= -1.8514 ZZXY= 0.5061 N-N= 6.184127128226D+02 E-N=-2.494504122094D+03 KE= 5.340827766847D+02 Exact polarizability: 98.348 -3.151 94.804 1.299 -3.006 87.614 Approx polarizability: 96.801 -4.735 101.977 3.319 -4.658 101.253 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00011 -0.48452 -0.17289 -0.16162 2 C(13) -0.00049 -0.54950 -0.19608 -0.18329 3 H(1) -0.00040 -1.77552 -0.63355 -0.59225 4 H(1) -0.00006 -0.27633 -0.09860 -0.09217 5 C(13) -0.00926 -10.41426 -3.71607 -3.47382 6 C(13) 0.00476 5.35287 1.91004 1.78552 7 H(1) -0.00018 -0.79551 -0.28386 -0.26535 8 C(13) -0.00038 -0.42295 -0.15092 -0.14108 9 H(1) -0.00001 -0.02903 -0.01036 -0.00968 10 H(1) 0.00009 0.41878 0.14943 0.13969 11 C(13) 0.00084 0.94437 0.33697 0.31501 12 H(1) -0.00001 -0.04586 -0.01636 -0.01530 13 H(1) -0.00001 -0.05047 -0.01801 -0.01684 14 H(1) 0.00011 0.47039 0.16785 0.15690 15 C(13) 0.00155 1.74765 0.62360 0.58295 16 H(1) -0.00047 -2.11358 -0.75418 -0.70502 17 H(1) -0.00006 -0.26731 -0.09538 -0.08916 18 H(1) -0.00017 -0.77184 -0.27541 -0.25746 19 O(17) 0.03957 -23.98599 -8.55880 -8.00087 20 O(17) 0.03948 -23.93254 -8.53973 -7.98304 21 O(17) -0.00015 0.09282 0.03312 0.03096 22 O(17) -0.00104 0.62932 0.22456 0.20992 23 H(1) -0.00008 -0.34878 -0.12445 -0.11634 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.002476 -0.003336 0.005811 2 Atom -0.002432 -0.000796 0.003227 3 Atom -0.001125 0.000686 0.000439 4 Atom -0.004542 0.000881 0.003661 5 Atom 0.001914 0.003067 -0.004981 6 Atom 0.019879 -0.012091 -0.007788 7 Atom 0.013693 -0.008141 -0.005552 8 Atom 0.003450 -0.001352 -0.002098 9 Atom 0.001444 0.000351 -0.001795 10 Atom 0.001511 -0.000688 -0.000823 11 Atom 0.003143 -0.001542 -0.001601 12 Atom 0.001990 -0.000966 -0.001023 13 Atom 0.001998 -0.001103 -0.000896 14 Atom 0.001146 -0.000438 -0.000709 15 Atom -0.010254 0.013509 -0.003255 16 Atom -0.001868 0.004738 -0.002869 17 Atom -0.003984 0.007953 -0.003969 18 Atom -0.006393 0.012448 -0.006056 19 Atom 0.539124 0.299805 -0.838929 20 Atom 1.028079 0.498964 -1.527043 21 Atom 0.005914 -0.005807 -0.000107 22 Atom -0.001424 -0.002925 0.004349 23 Atom -0.001244 0.004173 -0.002929 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001113 0.004275 -0.003067 2 Atom -0.002616 0.005494 -0.005658 3 Atom -0.001871 0.001998 -0.002931 4 Atom 0.000131 -0.000100 -0.006901 5 Atom -0.009983 0.004007 -0.005406 6 Atom 0.003914 -0.011472 -0.007125 7 Atom -0.004484 -0.001777 -0.000621 8 Atom -0.002643 0.000351 -0.000204 9 Atom -0.002574 0.000144 -0.000082 10 Atom -0.001657 0.001507 -0.000857 11 Atom -0.000395 -0.000384 -0.000103 12 Atom -0.000016 0.000386 0.000020 13 Atom -0.000641 -0.000648 0.000051 14 Atom -0.000642 0.000101 -0.000070 15 Atom -0.004204 0.002650 0.008574 16 Atom -0.003415 0.000513 -0.000446 17 Atom -0.007022 -0.002758 0.005192 18 Atom 0.001661 0.000026 -0.000288 19 Atom 1.163397 0.072165 0.061394 20 Atom 2.250134 0.133298 0.136965 21 Atom 0.001202 0.002616 -0.000618 22 Atom 0.006720 -0.005054 -0.003004 23 Atom 0.009965 0.006063 0.006592 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0044 -2.361 -0.842 -0.788 0.6368 -0.6240 -0.4529 1 H(1) Bbb -0.0041 -2.183 -0.779 -0.728 0.6750 0.7351 -0.0638 Bcc 0.0085 4.544 1.621 1.516 0.3727 -0.2651 0.8893 Baa -0.0060 -0.807 -0.288 -0.269 0.7233 -0.3076 -0.6182 2 C(13) Bbb -0.0041 -0.549 -0.196 -0.183 0.5377 0.8127 0.2247 Bcc 0.0101 1.356 0.484 0.452 0.4333 -0.4949 0.7532 Baa -0.0025 -1.343 -0.479 -0.448 -0.6699 0.2487 0.6995 3 H(1) Bbb -0.0022 -1.200 -0.428 -0.400 0.6114 0.7193 0.3298 Bcc 0.0048 2.542 0.907 0.848 -0.4212 0.6487 -0.6339 Baa -0.0048 -2.547 -0.909 -0.850 -0.1628 0.7646 0.6236 4 H(1) Bbb -0.0045 -2.421 -0.864 -0.808 0.9866 0.1187 0.1120 Bcc 0.0093 4.969 1.773 1.657 -0.0116 -0.6334 0.7737 Baa -0.0081 -1.093 -0.390 -0.365 0.4217 0.6701 0.6109 5 C(13) Bbb -0.0066 -0.887 -0.317 -0.296 -0.6406 -0.2566 0.7237 Bcc 0.0148 1.980 0.707 0.660 -0.6417 0.6965 -0.3211 Baa -0.0179 -2.396 -0.855 -0.799 0.1257 0.7365 0.6647 6 C(13) Bbb -0.0072 -0.964 -0.344 -0.322 0.3730 -0.6559 0.6563 Bcc 0.0250 3.360 1.199 1.121 0.9193 0.1654 -0.3571 Baa -0.0093 -4.950 -1.766 -1.651 0.2042 0.9451 0.2550 7 H(1) Bbb -0.0054 -2.898 -1.034 -0.967 0.0272 -0.2659 0.9636 Bcc 0.0147 7.848 2.800 2.618 0.9785 -0.1899 -0.0800 Baa -0.0025 -0.339 -0.121 -0.113 0.3966 0.9115 0.1092 8 C(13) Bbb -0.0021 -0.284 -0.101 -0.095 -0.0986 -0.0760 0.9922 Bcc 0.0046 0.623 0.222 0.208 0.9127 -0.4043 0.0597 Baa -0.0018 -0.965 -0.344 -0.322 -0.2336 -0.2427 0.9415 9 H(1) Bbb -0.0017 -0.920 -0.328 -0.307 0.5848 0.7386 0.3355 Bcc 0.0035 1.885 0.673 0.629 0.7768 -0.6289 0.0306 Baa -0.0016 -0.863 -0.308 -0.288 0.0852 0.7536 0.6518 10 H(1) Bbb -0.0015 -0.821 -0.293 -0.274 -0.5856 -0.4914 0.6447 Bcc 0.0032 1.684 0.601 0.562 0.8061 -0.4366 0.3995 Baa -0.0017 -0.233 -0.083 -0.078 0.1113 0.6252 0.7725 11 C(13) Bbb -0.0015 -0.197 -0.070 -0.066 0.0141 0.7762 -0.6303 Bcc 0.0032 0.430 0.153 0.143 0.9937 -0.0811 -0.0776 Baa -0.0011 -0.574 -0.205 -0.192 -0.1235 -0.1975 0.9725 12 H(1) Bbb -0.0010 -0.513 -0.183 -0.171 -0.0203 0.9803 0.1965 Bcc 0.0020 1.088 0.388 0.363 0.9921 -0.0045 0.1251 Baa -0.0013 -0.669 -0.239 -0.223 0.2426 0.9199 0.3082 13 H(1) Bbb -0.0010 -0.535 -0.191 -0.179 0.1271 -0.3451 0.9299 Bcc 0.0023 1.204 0.430 0.402 0.9618 -0.1864 -0.2006 Baa -0.0007 -0.390 -0.139 -0.130 0.0985 0.4291 0.8979 14 H(1) Bbb -0.0006 -0.347 -0.124 -0.116 0.3245 0.8391 -0.4366 Bcc 0.0014 0.737 0.263 0.246 0.9407 -0.3344 0.0566 Baa -0.0132 -1.766 -0.630 -0.589 0.8369 0.2826 -0.4687 15 C(13) Bbb -0.0043 -0.572 -0.204 -0.191 0.5372 -0.2601 0.8024 Bcc 0.0174 2.337 0.834 0.780 -0.1049 0.9233 0.3695 Baa -0.0035 -1.854 -0.661 -0.618 0.8254 0.3179 -0.4665 16 H(1) Bbb -0.0028 -1.469 -0.524 -0.490 0.4068 0.2379 0.8820 Bcc 0.0062 3.322 1.185 1.108 -0.3914 0.9178 -0.0671 Baa -0.0073 -3.896 -1.390 -1.300 0.9129 0.3472 0.2146 17 H(1) Bbb -0.0059 -3.150 -1.124 -1.051 -0.0716 -0.3815 0.9216 Bcc 0.0132 7.047 2.515 2.351 -0.4018 0.8567 0.3235 Baa -0.0065 -3.491 -1.246 -1.165 0.9906 -0.0882 -0.1049 18 H(1) Bbb -0.0061 -3.231 -1.153 -1.078 0.1058 0.0060 0.9944 Bcc 0.0126 6.722 2.398 2.242 0.0871 0.9961 -0.0152 Baa -0.8427 60.977 21.758 20.340 -0.0489 -0.0039 0.9988 19 O(17) Bbb -0.7500 54.269 19.364 18.102 -0.6688 0.7429 -0.0298 Bcc 1.5927 -115.246 -41.123 -38.442 0.7419 0.6694 0.0389 Baa -1.5400 111.433 39.762 37.170 0.1975 -0.2810 0.9392 20 O(17) Bbb -1.4971 108.330 38.655 36.135 -0.6354 0.6929 0.3409 Bcc 3.0371 -219.764 -78.417 -73.305 0.7465 0.6641 0.0417 Baa -0.0061 0.439 0.157 0.147 -0.1330 0.9782 0.1597 21 O(17) Bbb -0.0009 0.064 0.023 0.021 -0.3219 -0.1950 0.9265 Bcc 0.0070 -0.503 -0.180 -0.168 0.9374 0.0718 0.3408 Baa -0.0091 0.655 0.234 0.219 -0.6949 0.7118 -0.1025 22 O(17) Bbb -0.0012 0.088 0.031 0.029 0.4536 0.5445 0.7055 Bcc 0.0103 -0.743 -0.265 -0.248 -0.5580 -0.4437 0.7012 Baa -0.0091 -4.875 -1.740 -1.626 0.8278 -0.4626 -0.3173 23 H(1) Bbb -0.0069 -3.662 -1.307 -1.221 0.0278 -0.5310 0.8469 Bcc 0.0160 8.536 3.046 2.847 0.5603 0.7099 0.4267 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -6.7498 -6.0206 -0.0008 0.0006 0.0010 3.0239 Low frequencies --- 54.3613 79.7224 97.4014 Diagonal vibrational polarizability: 8.5577829 29.8090658 25.0398280 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 -- 54.3466 79.7172 97.3971 Red. masses -- 4.0436 1.9557 5.7247 Frc consts -- 0.0070 0.0073 0.0320 IR Inten -- 0.5421 0.5084 2.2742 Atom AN X Y Z X Y Z X Y Z 1 1 -0.13 0.27 -0.02 0.07 0.01 0.00 0.16 0.02 -0.05 2 6 -0.04 0.19 0.06 0.02 0.01 0.01 0.08 0.05 -0.06 3 1 0.01 0.27 0.17 -0.01 -0.02 0.00 0.03 0.00 -0.09 4 1 -0.02 0.13 0.05 0.01 0.06 0.04 0.07 0.12 -0.03 5 6 -0.01 0.04 0.02 -0.01 -0.01 0.00 0.05 0.07 -0.05 6 6 0.00 0.02 -0.01 -0.02 -0.02 -0.04 0.08 0.03 -0.06 7 1 -0.05 0.09 0.02 -0.05 0.01 -0.03 0.12 -0.01 -0.08 8 6 -0.02 -0.02 -0.15 -0.03 -0.03 -0.13 0.02 -0.04 0.03 9 1 -0.05 0.06 -0.29 0.03 0.09 -0.39 -0.02 -0.03 0.02 10 1 -0.01 -0.18 -0.19 -0.14 -0.30 -0.17 -0.09 -0.05 0.04 11 6 -0.02 0.02 -0.11 0.04 0.11 0.17 0.12 -0.17 0.15 12 1 0.04 -0.07 0.04 0.04 -0.06 0.50 0.20 -0.22 0.20 13 1 -0.05 0.21 -0.07 0.14 0.48 0.22 0.23 -0.13 0.14 14 1 -0.04 -0.04 -0.26 0.00 0.03 0.00 0.02 -0.28 0.19 15 6 0.02 -0.06 0.13 -0.05 -0.02 0.03 0.01 0.11 -0.07 16 1 -0.03 -0.05 0.28 -0.01 0.00 0.00 -0.06 0.07 -0.05 17 1 0.10 -0.19 0.12 -0.11 -0.02 0.02 0.06 0.09 -0.07 18 1 0.01 -0.01 0.09 -0.04 -0.04 0.10 -0.01 0.18 -0.12 19 8 -0.01 0.01 -0.12 -0.01 0.00 0.02 0.08 0.11 0.02 20 8 0.05 -0.10 -0.16 -0.04 0.00 0.02 -0.32 -0.13 0.02 21 8 0.08 -0.06 0.06 0.00 -0.03 -0.03 0.15 0.03 -0.10 22 8 -0.05 -0.01 0.25 0.08 -0.01 -0.06 -0.22 -0.01 0.09 23 1 -0.04 -0.13 0.30 0.08 0.05 -0.06 -0.20 -0.28 0.18 4 5 6 A A A Frequencies -- 113.9800 188.1357 201.2215 Red. masses -- 6.1492 1.7021 2.3242 Frc consts -- 0.0471 0.0355 0.0554 IR Inten -- 2.7112 0.4357 3.7335 Atom AN X Y Z X Y Z X Y Z 1 1 0.30 -0.02 0.00 0.19 -0.02 -0.02 -0.35 0.03 0.04 2 6 0.09 0.02 0.02 0.00 0.03 -0.01 -0.10 -0.02 0.02 3 1 -0.03 -0.10 -0.04 -0.13 -0.10 -0.05 0.04 0.12 0.12 4 1 0.06 0.20 0.13 -0.04 0.21 0.05 -0.06 -0.23 -0.10 5 6 0.01 -0.02 0.01 -0.01 -0.01 -0.02 0.00 -0.01 0.04 6 6 0.00 -0.03 -0.08 0.01 -0.06 -0.02 0.03 -0.07 0.06 7 1 -0.03 -0.10 -0.10 0.03 -0.05 -0.02 0.02 -0.10 0.05 8 6 -0.01 -0.03 -0.02 0.06 0.00 0.02 0.06 -0.03 0.01 9 1 0.01 -0.01 -0.05 0.13 -0.05 0.07 0.08 -0.02 -0.01 10 1 -0.07 -0.05 -0.01 0.07 0.07 0.04 0.13 -0.06 0.00 11 6 0.04 -0.05 0.08 0.01 0.11 0.00 -0.01 0.10 -0.05 12 1 0.07 -0.09 0.15 -0.26 0.31 -0.23 0.04 0.00 0.11 13 1 0.10 0.03 0.08 0.08 -0.21 -0.06 -0.16 0.32 0.01 14 1 0.00 -0.10 0.06 0.15 0.34 0.29 0.02 0.08 -0.31 15 6 -0.07 -0.04 0.06 -0.11 0.00 0.02 -0.03 0.05 -0.01 16 1 0.06 0.00 -0.09 0.05 0.05 -0.16 -0.26 -0.05 0.15 17 1 -0.30 0.02 0.03 -0.39 0.08 -0.01 0.25 -0.04 0.02 18 1 -0.03 -0.13 0.27 -0.06 -0.12 0.27 -0.10 0.26 -0.24 19 8 -0.02 -0.05 0.02 0.06 0.07 -0.02 0.13 0.11 0.03 20 8 0.31 0.25 0.04 -0.03 -0.02 -0.03 0.03 0.00 0.01 21 8 0.03 0.01 -0.15 0.00 -0.07 0.01 0.00 -0.03 0.00 22 8 -0.36 -0.06 0.00 0.01 -0.06 0.04 -0.09 -0.10 -0.08 23 1 -0.29 -0.24 0.22 -0.02 -0.10 -0.04 -0.13 -0.21 -0.18 7 8 9 A A A Frequencies -- 219.5122 242.1118 254.2470 Red. masses -- 1.1871 1.1258 2.8974 Frc consts -- 0.0337 0.0389 0.1103 IR Inten -- 0.2872 0.8624 8.6619 Atom AN X Y Z X Y Z X Y Z 1 1 -0.33 0.14 -0.04 0.38 -0.15 0.04 0.01 0.02 -0.03 2 6 0.01 0.02 0.00 0.02 -0.03 0.01 0.18 -0.04 -0.02 3 1 0.27 0.27 0.10 -0.24 -0.28 -0.11 0.42 0.14 -0.08 4 1 0.10 -0.32 -0.06 -0.07 0.31 0.09 0.29 -0.33 0.05 5 6 -0.01 0.00 -0.01 0.00 0.00 0.01 0.02 -0.01 -0.03 6 6 -0.01 -0.01 -0.04 -0.02 0.01 0.00 -0.01 0.04 -0.03 7 1 -0.02 0.00 -0.04 -0.04 0.01 0.00 0.01 0.10 0.00 8 6 -0.01 -0.01 -0.04 -0.04 -0.01 -0.03 -0.02 0.03 -0.03 9 1 0.01 -0.01 -0.06 -0.05 0.02 -0.07 -0.08 0.04 -0.03 10 1 -0.05 -0.03 -0.04 -0.06 -0.05 -0.04 -0.05 0.01 -0.03 11 6 0.01 0.02 0.04 -0.03 0.02 0.01 0.04 -0.08 0.01 12 1 -0.22 0.19 -0.16 -0.14 0.09 -0.07 0.11 -0.11 0.04 13 1 0.19 -0.30 -0.03 0.04 -0.11 -0.02 0.10 -0.06 0.01 14 1 0.09 0.18 0.40 0.01 0.10 0.15 -0.04 -0.16 0.05 15 6 0.01 -0.02 0.00 0.01 0.01 0.00 -0.16 0.00 0.03 16 1 -0.13 -0.06 0.15 -0.28 -0.10 0.25 -0.29 -0.07 0.08 17 1 0.20 -0.11 0.02 0.37 -0.14 0.03 -0.15 -0.11 0.01 18 1 -0.03 0.11 -0.15 -0.08 0.26 -0.30 -0.19 0.17 0.08 19 8 -0.03 -0.02 0.02 0.02 0.01 0.01 0.10 0.05 -0.01 20 8 -0.01 0.05 0.03 0.04 -0.04 0.00 0.06 -0.07 -0.04 21 8 0.03 -0.02 -0.03 0.00 0.01 -0.01 -0.19 0.02 0.08 22 8 0.00 -0.01 0.01 0.00 0.02 0.00 0.00 0.07 0.04 23 1 0.03 0.00 0.07 0.00 0.01 0.01 -0.15 -0.04 -0.39 10 11 12 A A A Frequencies -- 285.9863 294.0593 320.7603 Red. masses -- 2.2998 2.4397 2.7385 Frc consts -- 0.1108 0.1243 0.1660 IR Inten -- 17.0968 3.2304 0.3106 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 0.08 -0.03 0.26 0.19 -0.17 0.17 0.13 -0.02 2 6 -0.07 0.08 0.02 0.12 0.13 -0.04 0.17 0.07 0.05 3 1 -0.21 -0.02 0.10 0.08 0.11 -0.02 0.29 0.16 0.01 4 1 -0.13 0.27 -0.01 0.11 0.24 0.13 0.23 -0.03 0.21 5 6 0.03 -0.01 0.00 0.00 -0.02 -0.08 0.01 0.04 0.03 6 6 0.02 0.01 0.03 0.01 -0.05 -0.04 -0.02 -0.01 0.06 7 1 0.01 0.09 0.06 0.11 -0.04 -0.04 0.02 0.00 0.06 8 6 0.02 -0.03 -0.12 0.04 0.00 0.10 -0.10 -0.09 0.01 9 1 -0.02 0.07 -0.27 0.10 -0.10 0.26 -0.11 -0.03 -0.08 10 1 0.00 -0.22 -0.16 0.07 0.20 0.14 -0.09 -0.19 -0.01 11 6 0.08 -0.07 -0.04 -0.01 0.04 0.00 -0.17 0.02 0.03 12 1 0.02 0.00 -0.13 0.10 -0.06 0.12 -0.30 0.06 0.02 13 1 0.23 -0.23 -0.08 -0.18 0.23 0.05 -0.20 0.00 0.03 14 1 0.07 -0.05 0.18 -0.02 -0.02 -0.26 -0.07 0.14 0.03 15 6 0.12 -0.02 0.00 0.01 -0.08 -0.02 0.10 0.13 -0.10 16 1 0.25 0.04 -0.02 -0.17 -0.13 0.21 0.24 0.16 -0.30 17 1 0.08 0.02 0.00 0.26 -0.24 -0.01 0.03 0.37 -0.06 18 1 0.16 -0.17 0.02 -0.05 0.09 -0.21 0.14 -0.04 -0.10 19 8 0.03 0.01 0.02 -0.05 -0.04 -0.03 -0.03 0.01 -0.01 20 8 -0.05 0.07 0.05 -0.09 0.14 0.02 0.04 -0.05 -0.04 21 8 -0.13 0.00 0.10 -0.06 -0.08 0.02 0.01 -0.03 0.05 22 8 -0.04 -0.03 -0.04 0.03 -0.06 0.03 -0.02 -0.09 -0.05 23 1 -0.19 -0.18 -0.47 -0.03 -0.08 -0.13 -0.05 -0.12 -0.12 13 14 15 A A A Frequencies -- 354.0460 366.5119 390.1375 Red. masses -- 2.1409 1.8200 3.3445 Frc consts -- 0.1581 0.1440 0.2999 IR Inten -- 60.5699 50.0110 2.6235 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 -0.09 0.02 -0.01 0.03 0.02 0.12 -0.36 0.19 2 6 -0.02 -0.06 -0.03 -0.03 0.02 0.04 0.07 -0.16 -0.05 3 1 -0.01 -0.06 -0.05 -0.04 0.01 0.07 0.13 -0.21 -0.37 4 1 -0.02 -0.10 -0.09 -0.03 0.04 0.05 0.12 -0.29 -0.03 5 6 0.01 -0.01 -0.01 -0.02 -0.01 0.04 -0.01 0.10 0.01 6 6 -0.03 0.00 -0.05 0.02 0.01 0.01 0.05 0.04 0.10 7 1 -0.03 -0.05 -0.08 -0.01 -0.01 0.00 0.11 0.08 0.12 8 6 -0.09 -0.02 0.03 0.05 0.02 0.00 0.03 -0.03 0.00 9 1 -0.06 -0.04 0.06 0.05 0.00 0.02 -0.02 0.04 -0.11 10 1 -0.12 0.04 0.05 0.06 0.04 0.00 0.07 -0.16 -0.04 11 6 -0.13 0.01 0.03 0.06 0.01 -0.01 0.02 0.01 -0.01 12 1 -0.16 0.01 0.05 0.08 0.01 -0.01 -0.03 0.04 -0.04 13 1 -0.17 0.05 0.04 0.07 0.00 -0.01 0.01 -0.04 -0.02 14 1 -0.09 0.05 -0.02 0.05 0.00 0.00 0.05 0.05 0.02 15 6 0.09 -0.09 0.05 -0.08 0.08 -0.04 0.00 0.00 0.16 16 1 0.22 0.01 0.11 -0.18 -0.01 -0.12 -0.01 0.04 0.33 17 1 0.03 -0.15 0.02 -0.03 0.16 -0.01 0.00 -0.20 0.11 18 1 0.13 -0.23 0.12 -0.11 0.19 -0.10 0.00 0.02 0.21 19 8 0.08 0.06 0.01 -0.12 -0.09 0.01 -0.14 0.06 -0.09 20 8 -0.01 0.04 0.01 0.03 -0.03 -0.01 -0.08 0.11 -0.11 21 8 0.05 0.01 -0.09 0.08 0.01 -0.02 0.09 0.03 0.10 22 8 0.03 0.08 0.08 0.03 0.02 0.04 -0.02 -0.09 -0.07 23 1 -0.24 -0.38 -0.62 -0.26 -0.45 -0.71 -0.05 -0.16 -0.14 16 17 18 A A A Frequencies -- 459.3267 514.3212 558.2053 Red. masses -- 3.0989 3.8806 3.8161 Frc consts -- 0.3852 0.6048 0.7006 IR Inten -- 0.5356 6.6839 8.0298 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 -0.13 0.17 -0.13 0.00 -0.06 0.12 0.11 -0.10 2 6 0.02 -0.06 0.10 -0.03 0.05 -0.16 0.02 -0.01 0.10 3 1 0.08 -0.07 -0.08 -0.13 -0.01 -0.10 0.10 0.06 0.15 4 1 0.06 -0.14 0.21 -0.09 0.09 -0.37 0.06 0.00 0.35 5 6 -0.11 0.04 0.09 0.05 0.12 -0.08 -0.08 -0.15 0.01 6 6 -0.12 -0.05 -0.09 0.00 0.14 -0.10 -0.08 0.07 0.11 7 1 -0.25 -0.07 -0.10 0.02 0.30 -0.04 -0.23 0.18 0.16 8 6 0.02 0.11 -0.03 -0.11 0.17 -0.02 -0.10 0.20 -0.04 9 1 0.15 -0.05 0.20 -0.08 0.07 0.18 -0.13 0.19 -0.01 10 1 0.01 0.37 0.04 -0.18 0.40 0.05 -0.08 0.18 -0.04 11 6 0.11 -0.01 -0.01 -0.04 0.01 0.02 0.00 0.01 0.01 12 1 0.26 -0.06 0.02 0.10 -0.04 0.03 0.18 -0.03 -0.03 13 1 0.22 0.01 -0.01 0.04 0.01 0.01 0.16 -0.07 -0.02 14 1 -0.03 -0.16 0.05 -0.17 -0.13 0.07 -0.19 -0.18 0.15 15 6 0.10 0.07 0.02 0.00 0.05 0.07 -0.06 -0.18 -0.13 16 1 0.24 0.17 0.06 0.01 0.08 0.18 -0.05 -0.20 -0.22 17 1 0.25 0.16 0.07 -0.09 -0.15 0.00 -0.04 -0.06 -0.10 18 1 0.13 -0.16 -0.19 0.01 0.07 0.22 -0.06 -0.20 -0.19 19 8 -0.06 0.14 0.01 0.00 -0.04 0.10 0.10 0.04 -0.05 20 8 0.02 -0.01 -0.05 0.09 -0.10 0.08 -0.04 0.06 -0.03 21 8 -0.08 -0.13 -0.09 0.04 -0.08 0.07 0.17 0.05 0.07 22 8 0.03 -0.06 0.04 0.01 -0.21 -0.05 0.00 -0.08 -0.05 23 1 0.02 -0.02 0.01 0.00 -0.19 -0.09 0.00 -0.16 -0.03 19 20 21 A A A Frequencies -- 608.6865 769.1127 786.0946 Red. masses -- 3.5976 1.8504 2.1965 Frc consts -- 0.7853 0.6449 0.7997 IR Inten -- 4.1656 1.4829 3.3247 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 -0.11 0.26 -0.06 -0.01 0.08 -0.11 0.01 0.07 2 6 0.00 -0.06 0.15 0.00 -0.02 0.07 0.03 -0.03 0.07 3 1 -0.13 -0.13 0.28 -0.07 -0.05 0.20 -0.10 -0.06 0.31 4 1 -0.08 -0.02 -0.15 -0.04 0.03 -0.04 -0.04 0.05 -0.12 5 6 0.22 -0.06 0.08 0.06 -0.02 0.00 0.11 -0.04 0.00 6 6 0.02 0.03 -0.08 0.05 0.04 -0.09 0.09 0.06 -0.06 7 1 -0.09 0.04 -0.07 0.02 0.20 -0.02 0.20 0.00 -0.09 8 6 -0.06 0.07 -0.03 0.01 -0.09 -0.08 0.01 0.06 0.08 9 1 -0.07 0.00 0.09 -0.04 -0.34 0.40 0.00 0.29 -0.35 10 1 -0.13 0.21 0.02 0.07 0.44 0.04 -0.21 -0.36 0.01 11 6 -0.06 -0.01 0.02 -0.01 -0.03 -0.01 -0.02 0.01 0.03 12 1 -0.04 -0.03 0.05 -0.34 -0.08 0.27 0.18 0.09 -0.24 13 1 -0.01 0.01 0.02 0.17 0.23 0.02 -0.34 -0.20 0.02 14 1 -0.10 -0.04 0.05 0.13 0.16 0.05 -0.03 -0.04 -0.15 15 6 0.03 0.12 0.08 -0.01 -0.07 -0.05 -0.01 -0.08 -0.06 16 1 -0.22 -0.11 -0.18 -0.03 -0.10 -0.08 -0.07 -0.13 -0.10 17 1 -0.06 0.30 0.11 -0.04 -0.07 -0.06 -0.06 -0.10 -0.08 18 1 -0.03 0.46 0.16 -0.01 -0.05 -0.02 -0.02 0.00 0.00 19 8 0.09 -0.13 -0.14 -0.07 0.09 0.03 -0.12 0.13 0.04 20 8 -0.10 0.11 -0.06 0.01 -0.01 -0.01 0.02 -0.02 -0.02 21 8 -0.05 -0.05 -0.03 0.02 0.04 0.08 -0.03 -0.03 -0.04 22 8 0.01 -0.04 0.01 -0.02 0.01 -0.02 0.01 -0.04 0.01 23 1 0.03 0.02 0.04 0.00 0.02 0.02 0.02 0.01 0.03 22 23 24 A A A Frequencies -- 840.8988 947.3938 955.3690 Red. masses -- 2.9064 1.7542 1.4627 Frc consts -- 1.2108 0.9276 0.7866 IR Inten -- 7.6797 5.7314 2.2660 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.17 0.38 -0.03 -0.16 0.33 0.04 0.16 -0.31 2 6 -0.06 0.00 0.19 0.00 0.06 0.04 -0.01 -0.10 0.05 3 1 0.04 -0.02 -0.13 -0.01 -0.03 -0.23 0.02 0.03 0.40 4 1 0.02 -0.17 0.30 0.02 -0.09 -0.09 -0.04 0.11 0.27 5 6 -0.15 0.15 -0.06 0.03 0.10 0.00 -0.01 -0.02 -0.07 6 6 0.11 0.11 -0.14 0.07 0.00 0.11 0.05 -0.04 0.01 7 1 0.27 0.20 -0.11 0.23 -0.22 0.01 0.15 -0.07 -0.01 8 6 0.02 -0.03 0.03 0.01 0.05 -0.01 0.02 0.03 -0.02 9 1 0.00 0.03 -0.07 -0.20 0.10 0.02 0.03 0.03 -0.01 10 1 -0.17 -0.08 0.04 0.39 -0.02 -0.07 0.14 0.02 -0.04 11 6 0.02 -0.01 0.02 -0.07 0.00 -0.04 -0.07 0.01 0.00 12 1 -0.04 0.06 -0.08 -0.09 -0.12 0.21 0.02 -0.05 0.07 13 1 -0.23 -0.03 0.03 0.38 0.11 -0.06 0.13 -0.01 -0.02 14 1 0.15 0.11 -0.16 -0.23 -0.11 0.28 -0.20 -0.12 0.15 15 6 -0.07 -0.01 -0.05 0.00 -0.07 -0.07 0.00 0.11 -0.03 16 1 0.15 0.18 0.14 -0.06 -0.11 -0.09 0.09 0.28 0.39 17 1 0.07 -0.13 -0.06 -0.09 -0.12 -0.09 -0.05 -0.35 -0.14 18 1 -0.02 -0.30 -0.19 -0.01 0.00 0.01 0.06 -0.03 0.22 19 8 0.10 -0.11 -0.02 -0.01 -0.01 0.01 -0.01 0.00 0.00 20 8 -0.01 0.01 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 21 8 -0.01 0.00 0.02 -0.05 -0.01 -0.09 0.00 -0.01 0.00 22 8 0.00 -0.03 0.00 0.02 -0.03 0.03 0.00 0.02 0.00 23 1 0.00 -0.01 -0.01 0.01 0.01 0.00 0.00 0.01 0.01 25 26 27 A A A Frequencies -- 964.9497 984.6023 1030.2671 Red. masses -- 2.1675 2.1385 1.3812 Frc consts -- 1.1891 1.2214 0.8638 IR Inten -- 19.0598 7.6571 0.7851 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 0.10 -0.22 0.11 0.10 -0.30 0.22 -0.02 -0.08 2 6 -0.02 -0.05 -0.01 -0.04 -0.03 -0.08 -0.11 0.01 0.00 3 1 0.05 0.05 0.13 0.08 0.08 -0.07 0.17 0.13 -0.35 4 1 0.00 0.05 0.20 0.01 -0.01 0.20 0.05 -0.16 0.48 5 6 0.00 -0.02 -0.01 -0.05 -0.12 0.04 0.00 0.00 0.00 6 6 -0.05 0.14 0.09 0.17 0.06 -0.03 0.02 0.01 -0.03 7 1 -0.10 0.04 0.05 0.20 0.02 -0.05 -0.10 0.05 -0.01 8 6 -0.05 -0.04 0.05 0.06 0.06 -0.02 0.06 0.00 -0.04 9 1 -0.41 0.05 0.08 -0.16 0.13 -0.03 0.18 -0.04 -0.02 10 1 -0.02 -0.08 0.04 0.12 0.03 -0.04 0.00 0.06 -0.02 11 6 0.12 -0.04 -0.05 -0.08 -0.05 0.01 -0.05 -0.01 0.04 12 1 -0.28 0.02 0.08 -0.23 -0.07 0.14 0.02 0.01 -0.04 13 1 0.02 0.21 0.01 0.00 0.06 0.03 -0.16 -0.09 0.04 14 1 0.45 0.32 -0.15 -0.03 0.03 0.08 -0.06 -0.05 -0.03 15 6 0.04 0.03 -0.02 -0.05 0.01 0.12 0.09 -0.02 -0.02 16 1 -0.06 -0.01 0.08 0.11 0.04 -0.13 -0.21 -0.23 -0.12 17 1 -0.12 -0.15 -0.09 0.26 0.46 0.28 -0.21 -0.07 -0.08 18 1 0.04 0.13 0.22 -0.04 -0.19 -0.34 0.03 0.37 0.28 19 8 0.01 0.00 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 21 8 -0.06 0.04 -0.12 -0.03 0.03 -0.03 -0.01 0.00 0.00 22 8 0.04 -0.10 0.05 0.02 -0.04 0.02 0.00 0.00 0.00 23 1 0.03 -0.01 0.00 0.02 0.01 0.03 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1045.6077 1082.1092 1119.8789 Red. masses -- 4.0671 2.5427 2.0053 Frc consts -- 2.6199 1.7542 1.4817 IR Inten -- 0.9786 6.6969 8.6113 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 0.01 -0.06 -0.07 -0.03 0.10 -0.08 0.09 -0.15 2 6 -0.04 -0.01 0.00 0.04 0.02 -0.01 0.03 -0.06 0.00 3 1 0.06 0.05 -0.10 -0.05 -0.04 0.02 -0.04 -0.03 0.29 4 1 0.02 -0.06 0.22 -0.01 0.05 -0.22 -0.04 0.14 -0.02 5 6 -0.01 -0.01 -0.01 0.02 0.00 0.03 -0.08 0.05 -0.04 6 6 0.08 0.04 0.03 -0.06 0.11 0.10 -0.08 0.18 0.00 7 1 0.31 -0.01 0.00 -0.40 0.26 0.16 0.15 0.30 0.04 8 6 -0.11 0.06 0.07 0.20 0.07 -0.07 0.05 -0.12 0.04 9 1 -0.56 0.21 0.03 0.17 0.07 -0.05 0.28 -0.16 0.00 10 1 -0.12 -0.05 0.04 0.23 0.05 -0.07 0.31 -0.15 0.01 11 6 0.08 0.00 -0.06 -0.08 -0.13 0.09 -0.04 0.06 -0.02 12 1 -0.13 0.00 0.07 -0.35 -0.03 0.05 0.24 -0.04 0.01 13 1 0.16 0.19 -0.04 -0.40 -0.03 0.14 0.20 -0.08 -0.06 14 1 0.22 0.17 -0.02 0.15 0.11 -0.10 -0.26 -0.17 0.14 15 6 0.04 -0.01 0.03 -0.04 0.01 -0.04 0.04 -0.05 0.05 16 1 -0.08 -0.13 -0.12 0.07 0.13 0.14 -0.09 -0.20 -0.22 17 1 -0.05 0.10 0.04 0.03 -0.16 -0.07 -0.04 0.25 0.11 18 1 0.01 0.13 0.05 -0.01 -0.14 -0.01 -0.02 0.18 -0.05 19 8 -0.01 0.01 0.01 0.01 -0.01 -0.01 0.03 -0.01 0.01 20 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 -0.01 21 8 0.06 -0.32 0.05 0.01 -0.12 -0.04 0.00 -0.05 -0.03 22 8 -0.07 0.22 -0.11 -0.02 0.05 -0.03 0.00 0.01 -0.01 23 1 -0.04 -0.05 0.04 -0.01 -0.03 0.01 0.00 -0.02 0.00 31 32 33 A A A Frequencies -- 1160.4640 1190.0414 1237.1456 Red. masses -- 2.2510 2.4063 2.6255 Frc consts -- 1.7860 2.0078 2.3676 IR Inten -- 27.9085 15.1076 5.8219 Atom AN X Y Z X Y Z X Y Z 1 1 0.12 -0.04 -0.01 -0.12 0.11 -0.18 0.10 0.14 -0.39 2 6 -0.05 0.03 -0.03 0.05 -0.07 -0.02 -0.04 -0.07 -0.07 3 1 0.08 0.07 -0.20 -0.03 -0.02 0.33 0.16 0.14 0.08 4 1 0.03 -0.10 0.14 -0.05 0.20 -0.05 -0.05 0.15 0.17 5 6 0.12 -0.05 0.06 -0.09 0.16 0.00 0.10 0.19 0.20 6 6 0.10 0.10 0.11 0.11 -0.08 0.12 0.01 0.00 -0.08 7 1 -0.12 0.20 0.16 0.18 -0.13 0.10 -0.55 -0.19 -0.13 8 6 -0.08 -0.12 -0.06 -0.04 0.04 -0.15 0.02 -0.01 0.07 9 1 0.04 -0.28 0.18 -0.08 -0.11 0.15 -0.03 0.09 -0.08 10 1 -0.17 0.21 0.04 -0.19 0.37 -0.05 -0.06 -0.14 0.05 11 6 0.02 0.10 0.03 0.03 0.00 0.09 -0.02 0.00 -0.05 12 1 0.40 0.10 -0.19 0.05 0.13 -0.19 -0.03 -0.06 0.09 13 1 -0.02 -0.20 -0.02 -0.34 -0.14 0.09 0.15 0.07 -0.04 14 1 -0.18 -0.16 -0.06 0.08 0.00 -0.21 -0.04 0.00 0.11 15 6 -0.08 0.02 -0.03 0.04 -0.06 0.02 -0.05 -0.06 -0.05 16 1 0.13 0.19 0.14 -0.11 -0.21 -0.19 0.01 -0.04 -0.10 17 1 0.14 -0.14 -0.02 -0.11 0.12 0.03 0.00 -0.16 -0.07 18 1 -0.02 -0.30 -0.10 -0.01 0.11 -0.05 -0.03 -0.22 -0.17 19 8 -0.01 0.00 -0.02 0.02 -0.03 0.05 0.03 -0.05 0.07 20 8 0.00 0.00 0.01 -0.01 0.01 -0.05 -0.03 0.03 -0.09 21 8 -0.04 -0.05 -0.07 -0.03 0.00 -0.04 0.00 -0.01 0.04 22 8 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 23 1 0.01 -0.01 0.03 0.00 0.02 0.00 0.00 0.01 -0.01 34 35 36 A A A Frequencies -- 1266.2468 1289.6637 1309.5534 Red. masses -- 4.8261 3.6390 1.3218 Frc consts -- 4.5591 3.5660 1.3356 IR Inten -- 3.0304 8.0169 0.8503 Atom AN X Y Z X Y Z X Y Z 1 1 -0.12 -0.02 0.19 0.20 -0.10 0.08 0.04 0.02 -0.05 2 6 0.05 0.10 -0.01 -0.09 0.00 0.05 -0.01 0.00 0.00 3 1 -0.15 -0.14 -0.27 0.11 0.12 -0.03 0.05 0.03 -0.09 4 1 0.03 -0.09 -0.38 0.02 -0.14 0.35 -0.03 0.03 -0.06 5 6 -0.17 -0.21 0.08 0.21 0.03 -0.23 0.02 -0.03 0.05 6 6 0.11 0.03 -0.03 -0.15 -0.04 0.06 -0.07 0.06 -0.05 7 1 -0.09 0.20 0.04 0.32 0.06 0.08 0.26 -0.42 -0.25 8 6 0.01 -0.03 0.02 -0.03 0.04 -0.01 -0.03 -0.01 -0.05 9 1 -0.10 0.00 0.01 0.31 -0.05 -0.03 -0.27 -0.03 0.10 10 1 -0.11 -0.01 0.04 0.09 -0.02 -0.04 0.64 0.00 -0.13 11 6 -0.01 0.03 -0.02 0.02 -0.04 0.00 0.02 0.01 0.08 12 1 0.09 -0.02 0.02 -0.12 0.00 -0.01 0.10 0.11 -0.16 13 1 0.09 -0.02 -0.03 -0.05 0.07 0.03 -0.16 -0.12 0.06 14 1 -0.09 -0.05 0.06 0.12 0.07 -0.05 0.04 -0.02 -0.17 15 6 0.07 0.07 -0.05 -0.07 -0.03 0.07 0.00 0.01 -0.01 16 1 -0.13 0.04 0.25 0.26 0.12 -0.13 -0.02 0.01 0.03 17 1 -0.13 -0.13 -0.12 0.25 0.23 0.18 0.01 -0.06 -0.03 18 1 0.09 0.14 0.35 -0.09 -0.01 -0.21 0.02 -0.07 0.01 19 8 0.05 -0.07 0.28 0.00 -0.03 0.20 0.01 -0.01 0.01 20 8 -0.05 0.07 -0.27 -0.02 0.03 -0.16 0.00 0.01 -0.02 21 8 -0.01 0.00 -0.01 0.01 0.01 -0.01 0.01 0.00 0.04 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 23 1 0.02 -0.05 0.07 0.01 -0.03 0.02 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1339.5856 1375.9602 1400.4554 Red. masses -- 1.3020 1.2705 1.4872 Frc consts -- 1.3765 1.4173 1.7185 IR Inten -- 3.9847 0.8961 1.6208 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.06 -0.10 0.08 0.10 -0.17 -0.06 -0.06 0.09 2 6 0.00 0.00 -0.02 -0.02 -0.02 0.02 0.01 0.00 -0.01 3 1 0.04 0.01 -0.09 0.11 0.04 -0.15 -0.03 0.00 0.09 4 1 -0.02 0.03 -0.08 -0.07 0.05 -0.15 0.01 0.03 0.07 5 6 -0.01 -0.02 0.11 0.02 0.02 0.08 -0.02 0.00 -0.02 6 6 -0.02 0.05 0.03 -0.03 -0.10 -0.04 0.11 -0.03 -0.02 7 1 0.53 -0.17 -0.07 0.34 0.73 0.26 -0.44 0.16 0.07 8 6 -0.06 0.03 -0.01 -0.02 0.02 0.01 -0.15 0.03 0.04 9 1 0.69 -0.11 -0.14 -0.13 0.04 0.03 0.39 -0.05 -0.08 10 1 -0.17 0.07 0.02 0.22 -0.10 -0.04 0.60 -0.11 -0.09 11 6 0.00 -0.05 -0.03 0.02 0.00 0.01 0.01 -0.04 0.02 12 1 -0.11 -0.04 0.01 -0.03 0.03 -0.01 0.06 0.05 -0.17 13 1 0.07 0.14 -0.01 -0.05 -0.01 0.01 0.06 0.16 0.05 14 1 0.12 0.10 0.00 0.00 -0.02 -0.02 0.17 0.13 -0.07 15 6 -0.01 0.00 -0.03 0.00 0.01 -0.02 0.00 -0.02 0.00 16 1 -0.02 0.01 0.06 -0.06 -0.04 -0.01 0.05 0.03 0.03 17 1 -0.01 -0.08 -0.05 0.01 -0.07 -0.03 -0.02 0.06 0.01 18 1 0.00 -0.01 0.06 0.02 -0.09 0.03 -0.02 0.10 0.01 19 8 0.01 -0.01 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 21 8 0.00 -0.01 -0.01 0.00 0.01 -0.03 -0.02 0.00 -0.01 22 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 0.01 0.00 23 1 0.00 -0.01 0.02 -0.03 0.17 -0.08 0.02 -0.14 0.07 40 41 42 A A A Frequencies -- 1416.3044 1421.1028 1424.8920 Red. masses -- 1.3257 1.1720 1.2250 Frc consts -- 1.5668 1.3945 1.4654 IR Inten -- 21.5060 29.9101 20.9370 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 -0.19 0.20 -0.01 0.00 0.00 -0.02 0.04 -0.02 2 6 0.00 0.01 -0.08 0.00 0.01 0.00 0.00 0.00 0.02 3 1 -0.07 0.06 0.28 -0.04 -0.03 0.00 -0.01 -0.03 -0.05 4 1 0.07 -0.01 0.26 0.02 -0.04 0.02 0.00 -0.01 -0.04 5 6 0.00 0.01 0.06 0.00 0.00 -0.01 -0.01 -0.01 -0.02 6 6 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.03 0.03 0.01 7 1 0.12 0.07 0.01 -0.04 -0.05 -0.01 -0.15 -0.11 -0.04 8 6 0.01 0.00 0.00 0.02 0.00 -0.01 -0.05 0.00 0.01 9 1 -0.08 0.01 0.02 -0.02 0.01 0.00 0.17 -0.04 -0.02 10 1 0.01 0.00 0.00 -0.05 0.03 0.01 0.11 -0.02 -0.01 11 6 0.01 0.01 0.00 -0.09 -0.03 0.03 0.09 0.02 -0.04 12 1 -0.04 0.01 0.03 0.33 -0.01 -0.22 -0.34 0.02 0.19 13 1 -0.05 -0.04 0.00 0.36 0.12 0.01 -0.37 -0.06 0.00 14 1 -0.04 -0.05 0.00 0.22 0.27 -0.14 -0.21 -0.26 0.17 15 6 -0.03 -0.09 -0.09 0.00 0.01 0.01 0.00 0.01 0.02 16 1 0.19 0.21 0.41 -0.02 -0.02 -0.04 0.00 -0.01 -0.06 17 1 0.13 0.44 0.08 -0.01 -0.04 0.00 -0.03 -0.06 -0.01 18 1 -0.06 0.29 0.31 0.01 -0.03 -0.03 0.00 0.00 -0.06 19 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.01 -0.01 0.00 0.03 -0.02 0.00 0.03 -0.02 0.00 22 8 -0.01 -0.01 0.01 -0.03 -0.02 0.02 -0.03 -0.02 0.02 23 1 -0.03 0.19 -0.10 -0.11 0.64 -0.32 -0.10 0.59 -0.30 43 44 45 A A A Frequencies -- 1433.2044 1485.8616 1490.2675 Red. masses -- 1.2649 1.0730 1.0485 Frc consts -- 1.5309 1.3957 1.3719 IR Inten -- 21.2665 2.4602 0.1619 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 0.28 -0.33 0.03 -0.09 0.10 0.41 -0.15 0.04 2 6 -0.01 -0.04 0.12 -0.01 -0.01 -0.01 -0.04 0.00 0.00 3 1 0.18 -0.03 -0.42 0.14 0.12 0.03 0.16 0.22 0.21 4 1 -0.15 0.10 -0.40 -0.05 0.13 -0.02 -0.05 -0.09 -0.27 5 6 0.00 0.01 -0.04 0.01 -0.01 -0.01 0.00 0.00 -0.01 6 6 0.02 0.01 0.01 -0.01 -0.01 0.00 0.00 0.01 0.00 7 1 -0.16 -0.10 -0.03 0.00 0.03 0.02 -0.03 -0.03 -0.01 8 6 0.00 -0.01 0.00 -0.01 -0.06 0.03 0.00 0.02 -0.01 9 1 -0.02 0.02 -0.04 -0.02 0.28 -0.55 0.03 -0.10 0.19 10 1 -0.03 0.05 0.02 0.13 0.59 0.15 -0.07 -0.20 -0.05 11 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 12 1 0.05 -0.01 -0.01 -0.01 -0.05 0.11 0.03 0.01 -0.05 13 1 0.04 0.00 0.00 0.02 -0.14 -0.03 -0.04 0.09 0.02 14 1 0.02 0.03 0.00 0.04 0.02 -0.07 -0.01 0.01 0.09 15 6 -0.02 -0.07 -0.03 0.02 0.01 0.00 0.04 0.00 0.00 16 1 0.23 0.17 0.22 -0.13 -0.04 0.15 -0.20 -0.03 0.35 17 1 0.06 0.30 0.07 -0.17 0.11 -0.01 -0.41 0.24 -0.03 18 1 -0.07 0.30 0.12 0.03 -0.12 -0.11 0.03 -0.15 -0.26 19 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 -0.01 0.01 0.00 0.02 -0.01 0.00 0.01 -0.01 46 47 48 A A A Frequencies -- 1492.8694 1503.9967 1508.2101 Red. masses -- 1.0524 1.0429 1.0568 Frc consts -- 1.3819 1.3899 1.4163 IR Inten -- 2.1318 6.0466 8.3889 Atom AN X Y Z X Y Z X Y Z 1 1 -0.24 -0.11 0.21 -0.01 0.05 -0.06 0.06 -0.21 0.21 2 6 0.00 -0.04 0.00 0.00 0.01 0.00 -0.01 -0.02 -0.02 3 1 0.34 0.21 -0.15 -0.11 -0.08 0.00 0.30 0.27 0.07 4 1 -0.16 0.51 0.06 0.04 -0.11 0.03 -0.12 0.29 -0.09 5 6 0.00 -0.01 -0.03 0.01 0.01 0.00 -0.03 -0.03 0.02 6 6 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 1 -0.05 -0.04 -0.01 0.04 0.00 -0.01 0.04 0.02 0.00 8 6 0.00 0.01 -0.01 0.00 -0.03 -0.01 0.00 0.00 -0.01 9 1 0.03 -0.06 0.11 -0.08 0.04 -0.09 -0.05 -0.01 0.03 10 1 -0.06 -0.12 -0.02 0.06 0.14 0.02 -0.02 -0.01 -0.01 11 6 0.00 -0.01 -0.01 0.00 -0.03 -0.03 -0.01 0.00 -0.01 12 1 0.04 0.00 -0.03 0.37 -0.07 -0.12 0.13 -0.08 0.08 13 1 -0.05 0.08 0.01 -0.43 0.37 0.09 -0.09 -0.04 -0.01 14 1 0.00 0.02 0.10 0.05 0.18 0.63 0.05 0.09 0.11 15 6 0.00 0.02 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.03 16 1 -0.27 -0.14 0.03 -0.02 -0.01 0.01 0.39 0.17 -0.23 17 1 0.24 0.14 0.06 0.03 0.02 0.01 -0.08 -0.32 -0.07 18 1 0.09 -0.28 0.28 0.01 -0.02 0.03 -0.11 0.39 -0.19 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.03 -0.01 0.00 -0.02 0.01 0.00 0.02 -0.01 49 50 51 A A A Frequencies -- 1514.1504 1516.4328 3055.0580 Red. masses -- 1.0537 1.0534 1.0371 Frc consts -- 1.4234 1.4272 5.7033 IR Inten -- 7.7668 8.9094 26.0228 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.03 0.04 0.49 -0.12 -0.02 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.03 0.01 0.01 0.00 0.00 0.00 3 1 0.06 0.05 0.00 0.07 0.16 0.28 0.00 0.00 0.00 4 1 -0.02 0.07 0.00 -0.01 -0.22 -0.32 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 -0.04 0.01 -0.01 0.00 0.00 0.00 6 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.01 0.00 -0.06 -0.03 -0.01 0.00 0.00 0.01 8 6 0.03 -0.03 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 9 1 -0.07 0.06 -0.09 0.01 0.04 -0.09 0.00 -0.01 -0.01 10 1 -0.06 0.10 0.05 0.02 0.09 0.02 0.00 0.01 -0.05 11 6 0.02 -0.03 0.03 0.00 0.00 0.00 0.04 0.01 -0.03 12 1 -0.26 0.34 -0.52 -0.02 0.01 -0.01 -0.11 -0.40 -0.22 13 1 0.15 0.52 0.10 0.01 0.00 0.00 0.07 -0.12 0.68 14 1 -0.25 -0.33 -0.02 -0.01 -0.02 -0.02 -0.40 0.36 -0.08 15 6 0.00 0.00 0.01 -0.03 0.01 -0.01 0.00 0.00 0.00 16 1 0.08 0.04 -0.03 -0.04 -0.08 -0.26 0.00 0.01 0.00 17 1 -0.04 -0.06 -0.02 0.46 -0.08 0.06 0.00 0.00 0.00 18 1 -0.02 0.08 -0.06 0.03 -0.05 0.40 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3061.1382 3067.2723 3070.5020 Red. masses -- 1.0641 1.0357 1.0376 Frc consts -- 5.8747 5.7409 5.7635 IR Inten -- 8.4942 6.5547 16.6850 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.07 -0.05 0.08 0.29 0.21 -0.09 -0.30 -0.22 2 6 0.00 0.00 0.01 0.01 0.01 -0.03 -0.01 -0.01 0.03 3 1 -0.08 0.09 -0.03 0.25 -0.29 0.08 -0.24 0.28 -0.08 4 1 0.10 0.03 -0.02 -0.41 -0.13 0.08 0.41 0.13 -0.08 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 7 1 -0.01 0.12 -0.31 0.00 0.00 0.00 0.00 -0.03 0.09 8 6 0.00 0.04 -0.05 0.00 0.01 0.00 0.00 -0.01 0.01 9 1 -0.10 -0.37 -0.22 -0.02 -0.06 -0.04 0.02 0.05 0.03 10 1 0.10 -0.16 0.77 0.00 0.00 0.02 -0.02 0.04 -0.17 11 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.02 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 13 1 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 14 1 -0.07 0.07 -0.01 0.00 0.00 0.00 0.02 -0.02 0.00 15 6 0.00 -0.01 0.00 -0.01 -0.03 -0.02 -0.01 -0.03 -0.02 16 1 -0.04 0.06 -0.02 -0.21 0.32 -0.10 -0.19 0.29 -0.09 17 1 -0.01 -0.01 0.06 -0.07 -0.09 0.36 -0.07 -0.09 0.36 18 1 0.07 0.01 -0.01 0.45 0.09 -0.05 0.43 0.09 -0.05 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3075.2844 3109.2284 3126.9317 Red. masses -- 1.0815 1.0990 1.1022 Frc consts -- 6.0262 6.2595 6.3497 IR Inten -- 9.0585 8.8826 32.5911 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.01 0.01 0.00 -0.02 0.02 -0.01 -0.02 0.03 -0.01 4 1 -0.01 0.00 0.00 -0.04 -0.01 0.01 -0.04 -0.01 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 0.03 -0.07 0.00 0.00 -0.01 0.00 0.00 -0.01 7 1 0.03 -0.32 0.86 0.01 -0.05 0.13 0.00 -0.02 0.06 8 6 0.00 0.03 -0.01 -0.02 -0.05 -0.06 -0.01 -0.01 -0.03 9 1 -0.07 -0.25 -0.14 0.18 0.66 0.36 0.05 0.18 0.09 10 1 0.03 -0.05 0.22 0.05 -0.10 0.42 0.03 -0.06 0.24 11 6 0.00 0.00 0.00 0.02 0.01 0.03 -0.05 0.04 -0.06 12 1 0.01 0.02 0.01 -0.06 -0.24 -0.12 0.01 0.07 0.02 13 1 0.00 0.00 -0.02 -0.02 0.05 -0.25 0.05 -0.10 0.61 14 1 -0.04 0.03 -0.01 -0.11 0.10 -0.01 0.52 -0.46 0.09 15 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 16 1 0.00 0.00 0.00 0.02 -0.04 0.01 0.02 -0.03 0.01 17 1 0.01 0.01 -0.04 -0.01 -0.01 0.04 0.00 0.00 0.00 18 1 -0.03 -0.01 0.01 0.09 0.02 -0.01 0.04 0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3143.5997 3145.8625 3148.3752 Red. masses -- 1.1025 1.1021 1.1017 Frc consts -- 6.4191 6.4259 6.4341 IR Inten -- 3.2628 16.1531 25.7847 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.05 -0.04 0.01 0.06 0.05 0.03 0.14 0.10 2 6 0.05 -0.01 0.00 -0.04 0.01 0.00 -0.06 0.00 -0.01 3 1 -0.24 0.30 -0.09 0.20 -0.24 0.07 0.24 -0.31 0.09 4 1 -0.37 -0.12 0.07 0.32 0.10 -0.06 0.47 0.15 -0.10 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.01 0.00 -0.01 0.02 0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.00 0.00 0.00 9 1 0.01 0.04 0.02 0.06 0.20 0.11 -0.02 -0.06 -0.03 10 1 0.00 0.00 0.00 0.01 -0.03 0.12 0.00 0.00 -0.01 11 6 0.01 -0.04 -0.02 0.00 -0.06 -0.04 0.00 0.01 0.01 12 1 0.11 0.40 0.21 0.17 0.59 0.31 -0.03 -0.10 -0.05 13 1 0.01 -0.03 0.11 0.02 -0.05 0.21 0.00 0.01 -0.03 14 1 -0.19 0.16 -0.04 -0.24 0.20 -0.05 0.04 -0.03 0.01 15 6 -0.06 0.02 0.01 0.02 0.00 -0.01 -0.06 0.01 0.02 16 1 0.20 -0.32 0.10 -0.07 0.12 -0.04 0.18 -0.30 0.10 17 1 0.02 0.04 -0.15 -0.02 -0.03 0.11 0.04 0.07 -0.29 18 1 0.45 0.10 -0.05 -0.20 -0.04 0.02 0.53 0.11 -0.05 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3156.5694 3158.1529 3799.5672 Red. masses -- 1.1030 1.1029 1.0683 Frc consts -- 6.4753 6.4809 9.0866 IR Inten -- 5.7559 10.7860 33.4586 Atom AN X Y Z X Y Z X Y Z 1 1 0.16 0.57 0.43 -0.08 -0.28 -0.21 0.00 0.00 0.00 2 6 -0.01 -0.08 -0.02 0.00 0.04 0.01 0.00 0.00 0.00 3 1 -0.27 0.31 -0.10 0.18 -0.21 0.07 0.00 0.00 0.00 4 1 0.22 0.06 -0.05 -0.06 -0.01 0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 -0.03 -0.02 -0.02 -0.06 -0.03 0.00 0.00 0.00 10 1 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.02 -0.01 -0.01 -0.03 -0.02 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 15 6 0.00 0.03 -0.04 -0.01 0.05 -0.06 0.00 0.00 0.00 16 1 0.13 -0.20 0.06 0.31 -0.47 0.13 0.00 0.00 0.00 17 1 -0.07 -0.09 0.37 -0.13 -0.15 0.62 0.00 0.00 0.00 18 1 -0.10 -0.02 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.02 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.94 0.05 0.33 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 149.08138 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1118.225471664.854662084.61093 X 0.99947 0.00729 -0.03181 Y -0.00726 0.99997 0.00108 Z 0.03182 -0.00085 0.99949 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07746 0.05202 0.04155 Rotational constants (GHZ): 1.61393 1.08402 0.86574 Zero-point vibrational energy 508550.1 (Joules/Mol) 121.54640 (Kcal/Mol) Warning -- explicit consideration of 19 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 78.19 114.70 140.13 163.99 270.69 (Kelvin) 289.51 315.83 348.34 365.80 411.47 423.09 461.50 509.39 527.33 561.32 660.87 739.99 803.13 875.76 1106.58 1131.01 1209.86 1363.09 1374.56 1388.35 1416.62 1482.32 1504.39 1556.91 1611.25 1669.65 1712.20 1779.97 1821.84 1855.54 1884.15 1927.36 1979.70 2014.94 2037.74 2044.65 2050.10 2062.06 2137.82 2144.16 2147.90 2163.91 2169.98 2178.52 2181.81 4395.54 4404.29 4413.12 4417.76 4424.64 4473.48 4498.95 4522.93 4526.19 4529.80 4541.59 4543.87 5466.72 Zero-point correction= 0.193697 (Hartree/Particle) Thermal correction to Energy= 0.206008 Thermal correction to Enthalpy= 0.206952 Thermal correction to Gibbs Free Energy= 0.155294 Sum of electronic and zero-point Energies= -536.989407 Sum of electronic and thermal Energies= -536.977096 Sum of electronic and thermal Enthalpies= -536.976151 Sum of electronic and thermal Free Energies= -537.027809 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 129.272 44.364 108.723 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.908 Rotational 0.889 2.981 29.741 Vibrational 127.494 38.403 36.696 Vibration 1 0.596 1.976 4.653 Vibration 2 0.600 1.963 3.898 Vibration 3 0.603 1.951 3.506 Vibration 4 0.607 1.938 3.200 Vibration 5 0.633 1.856 2.246 Vibration 6 0.638 1.838 2.122 Vibration 7 0.647 1.811 1.963 Vibration 8 0.658 1.776 1.787 Vibration 9 0.665 1.756 1.701 Vibration 10 0.684 1.700 1.498 Vibration 11 0.689 1.685 1.450 Vibration 12 0.706 1.634 1.306 Vibration 13 0.730 1.567 1.148 Vibration 14 0.739 1.541 1.094 Vibration 15 0.758 1.491 1.000 Vibration 16 0.817 1.340 0.768 Vibration 17 0.869 1.218 0.623 Vibration 18 0.914 1.122 0.527 Vibration 19 0.968 1.013 0.435 Q Log10(Q) Ln(Q) Total Bot 0.371386D-71 -71.430175 -164.474055 Total V=0 0.461156D+18 17.663848 40.672514 Vib (Bot) 0.368039D-85 -85.434107 -196.719300 Vib (Bot) 1 0.380212D+01 0.580026 1.335559 Vib (Bot) 2 0.258354D+01 0.412215 0.949161 Vib (Bot) 3 0.210817D+01 0.323906 0.745821 Vib (Bot) 4 0.179536D+01 0.254153 0.585208 Vib (Bot) 5 0.106453D+01 0.027156 0.062530 Vib (Bot) 6 0.990461D+00 -0.004163 -0.009585 Vib (Bot) 7 0.901290D+00 -0.045135 -0.103928 Vib (Bot) 8 0.809095D+00 -0.092000 -0.211839 Vib (Bot) 9 0.766091D+00 -0.115720 -0.266455 Vib (Bot) 10 0.670135D+00 -0.173837 -0.400275 Vib (Bot) 11 0.648875D+00 -0.187839 -0.432515 Vib (Bot) 12 0.585786D+00 -0.232261 -0.534800 Vib (Bot) 13 0.519744D+00 -0.284211 -0.654419 Vib (Bot) 14 0.497913D+00 -0.302846 -0.697329 Vib (Bot) 15 0.460129D+00 -0.337121 -0.776249 Vib (Bot) 16 0.370505D+00 -0.431206 -0.992889 Vib (Bot) 17 0.315470D+00 -0.501042 -1.153693 Vib (Bot) 18 0.278919D+00 -0.554522 -1.276834 Vib (Bot) 19 0.243121D+00 -0.614178 -1.414198 Vib (V=0) 0.457000D+04 3.659916 8.427268 Vib (V=0) 1 0.433486D+01 0.636975 1.466688 Vib (V=0) 2 0.313148D+01 0.495750 1.141506 Vib (V=0) 3 0.266665D+01 0.425966 0.980824 Vib (V=0) 4 0.236369D+01 0.373590 0.860223 Vib (V=0) 5 0.167610D+01 0.224300 0.516471 Vib (V=0) 6 0.160951D+01 0.206694 0.475930 Vib (V=0) 7 0.153069D+01 0.184888 0.425719 Vib (V=0) 8 0.145112D+01 0.161704 0.372338 Vib (V=0) 9 0.141482D+01 0.150701 0.347002 Vib (V=0) 10 0.133611D+01 0.125843 0.289763 Vib (V=0) 11 0.131917D+01 0.120301 0.277003 Vib (V=0) 12 0.127016D+01 0.103858 0.239142 Vib (V=0) 13 0.122120D+01 0.086788 0.199836 Vib (V=0) 14 0.120563D+01 0.081215 0.187005 Vib (V=0) 15 0.117950D+01 0.071697 0.165090 Vib (V=0) 16 0.112231D+01 0.050114 0.115392 Vib (V=0) 17 0.109120D+01 0.037906 0.087281 Vib (V=0) 18 0.107253D+01 0.030411 0.070025 Vib (V=0) 19 0.105597D+01 0.023653 0.054464 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.715468D+08 7.854590 18.085863 Rotational 0.705199D+06 5.848312 13.466236 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000002349 0.000005508 0.000004602 2 6 0.000001024 0.000002830 0.000000215 3 1 0.000010187 -0.000005121 0.000002513 4 1 -0.000007273 -0.000002629 0.000001902 5 6 0.000019771 -0.000021398 -0.000006688 6 6 -0.000019059 0.000008101 0.000000115 7 1 0.000002452 -0.000002077 -0.000011125 8 6 -0.000011630 -0.000014045 -0.000000569 9 1 -0.000007890 -0.000017590 -0.000003971 10 1 -0.000006866 -0.000000308 0.000009761 11 6 -0.000005283 0.000011547 -0.000002039 12 1 0.000005717 0.000008443 0.000002219 13 1 0.000000517 0.000001919 -0.000009344 14 1 -0.000001353 -0.000008033 0.000002423 15 6 0.000012730 0.000003015 -0.000000816 16 1 0.000010158 -0.000012085 0.000000111 17 1 0.000000129 -0.000001299 -0.000004852 18 1 -0.000005783 -0.000001644 0.000000503 19 8 -0.000009986 0.000024807 0.000003136 20 8 0.000000403 0.000007165 -0.000001998 21 8 0.000018347 -0.000026295 0.000026884 22 8 0.000006337 0.000040246 -0.000020521 23 1 -0.000014998 -0.000001059 0.000007539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040246 RMS 0.000011034 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000042472 RMS 0.000009764 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 --- 0.00152 0.00167 0.00246 0.00271 0.00490 Eigenvalues --- 0.00582 0.00984 0.01516 0.03613 0.03769 Eigenvalues --- 0.03884 0.04166 0.04412 0.04475 0.04548 Eigenvalues --- 0.04606 0.04614 0.04629 0.06062 0.06729 Eigenvalues --- 0.06867 0.07350 0.07579 0.10627 0.12294 Eigenvalues --- 0.12316 0.12658 0.13520 0.14137 0.14199 Eigenvalues --- 0.14663 0.14975 0.15880 0.17147 0.18235 Eigenvalues --- 0.19622 0.19720 0.21348 0.21605 0.21917 Eigenvalues --- 0.27351 0.28456 0.29507 0.29763 0.31677 Eigenvalues --- 0.32619 0.33602 0.33697 0.33908 0.34266 Eigenvalues --- 0.34317 0.34403 0.34430 0.34598 0.34789 Eigenvalues --- 0.34948 0.35041 0.35145 0.35350 0.36193 Eigenvalues --- 0.45134 0.51754 0.52616 Angle between quadratic step and forces= 72.52 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00028385 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05600 0.00001 0.00000 0.00002 0.00002 2.05602 R2 2.05720 0.00001 0.00000 0.00003 0.00003 2.05723 R3 2.05808 0.00001 0.00000 0.00002 0.00002 2.05810 R4 2.86530 0.00001 0.00000 0.00002 0.00002 2.86532 R5 2.91306 -0.00003 0.00000 -0.00009 -0.00009 2.91297 R6 2.86888 0.00001 0.00000 0.00001 0.00001 2.86890 R7 2.80253 0.00003 0.00000 0.00012 0.00012 2.80266 R8 2.06428 0.00001 0.00000 0.00002 0.00002 2.06430 R9 2.88034 -0.00001 0.00000 0.00002 0.00002 2.88036 R10 2.68906 0.00002 0.00000 0.00003 0.00003 2.68908 R11 2.05974 0.00002 0.00000 0.00003 0.00003 2.05977 R12 2.06354 0.00001 0.00000 0.00003 0.00003 2.06357 R13 2.87768 0.00001 0.00000 0.00003 0.00003 2.87771 R14 2.05671 0.00001 0.00000 0.00003 0.00003 2.05673 R15 2.06131 0.00001 0.00000 0.00003 0.00003 2.06134 R16 2.05864 0.00000 0.00000 0.00002 0.00002 2.05866 R17 2.05616 0.00002 0.00000 0.00004 0.00004 2.05620 R18 2.05561 0.00000 0.00000 0.00002 0.00002 2.05563 R19 2.05853 0.00001 0.00000 0.00002 0.00002 2.05855 R20 2.45665 0.00000 0.00000 0.00000 0.00000 2.45665 R21 2.68290 0.00004 0.00000 0.00014 0.00014 2.68304 R22 1.82249 0.00002 0.00000 0.00003 0.00003 1.82252 A1 1.89325 0.00000 0.00000 -0.00004 -0.00004 1.89321 A2 1.90546 0.00000 0.00000 0.00001 0.00001 1.90548 A3 1.93622 0.00000 0.00000 -0.00002 -0.00002 1.93621 A4 1.88940 0.00000 0.00000 0.00002 0.00002 1.88942 A5 1.91719 0.00000 0.00000 0.00000 0.00000 1.91718 A6 1.92146 0.00000 0.00000 0.00002 0.00002 1.92149 A7 1.97475 0.00000 0.00000 -0.00001 -0.00001 1.97474 A8 1.96229 0.00000 0.00000 0.00003 0.00003 1.96232 A9 1.79448 0.00000 0.00000 -0.00002 -0.00002 1.79446 A10 1.96685 -0.00001 0.00000 -0.00006 -0.00006 1.96680 A11 1.85990 0.00000 0.00000 -0.00001 -0.00001 1.85989 A12 1.89230 0.00001 0.00000 0.00007 0.00007 1.89237 A13 1.88359 0.00001 0.00000 0.00005 0.00005 1.88364 A14 1.98547 -0.00004 0.00000 -0.00015 -0.00015 1.98532 A15 1.93692 0.00002 0.00000 0.00008 0.00008 1.93701 A16 1.92018 0.00001 0.00000 0.00000 0.00000 1.92017 A17 1.88659 0.00000 0.00000 0.00007 0.00007 1.88666 A18 1.84913 0.00001 0.00000 -0.00005 -0.00005 1.84908 A19 1.90255 0.00000 0.00000 0.00006 0.00006 1.90261 A20 1.89844 0.00000 0.00000 -0.00008 -0.00008 1.89836 A21 1.95920 -0.00001 0.00000 -0.00005 -0.00005 1.95915 A22 1.86656 0.00000 0.00000 0.00000 0.00000 1.86656 A23 1.91589 0.00001 0.00000 0.00004 0.00004 1.91593 A24 1.91875 0.00001 0.00000 0.00003 0.00003 1.91878 A25 1.93439 0.00001 0.00000 0.00004 0.00004 1.93443 A26 1.93523 0.00000 0.00000 0.00001 0.00001 1.93524 A27 1.93234 -0.00001 0.00000 -0.00007 -0.00007 1.93228 A28 1.88562 0.00000 0.00000 0.00000 0.00000 1.88563 A29 1.89023 0.00000 0.00000 0.00001 0.00001 1.89024 A30 1.88429 0.00000 0.00000 0.00000 0.00000 1.88429 A31 1.91888 0.00000 0.00000 0.00001 0.00001 1.91889 A32 1.94745 0.00000 0.00000 0.00001 0.00001 1.94746 A33 1.91337 0.00000 0.00000 0.00001 0.00001 1.91339 A34 1.90241 0.00000 0.00000 -0.00003 -0.00003 1.90238 A35 1.88598 0.00000 0.00000 -0.00001 -0.00001 1.88597 A36 1.89455 0.00000 0.00000 0.00000 0.00000 1.89455 A37 1.98152 0.00001 0.00000 -0.00001 -0.00001 1.98151 A38 1.92439 0.00001 0.00000 0.00001 0.00001 1.92440 A39 1.79090 0.00000 0.00000 -0.00005 -0.00005 1.79085 D1 0.92609 0.00000 0.00000 0.00035 0.00035 0.92644 D2 -3.10430 -0.00001 0.00000 0.00029 0.00029 -3.10401 D3 -1.07289 0.00001 0.00000 0.00038 0.00038 -1.07251 D4 -1.16695 0.00001 0.00000 0.00041 0.00041 -1.16654 D5 1.08585 -0.00001 0.00000 0.00035 0.00035 1.08620 D6 3.11726 0.00001 0.00000 0.00044 0.00044 3.11770 D7 3.03721 0.00000 0.00000 0.00038 0.00038 3.03759 D8 -0.99317 -0.00001 0.00000 0.00031 0.00031 -0.99286 D9 1.03824 0.00001 0.00000 0.00040 0.00040 1.03864 D10 -2.98667 0.00000 0.00000 0.00015 0.00015 -2.98652 D11 1.16068 0.00000 0.00000 0.00021 0.00021 1.16089 D12 -0.92253 0.00001 0.00000 0.00032 0.00032 -0.92221 D13 1.04605 0.00000 0.00000 0.00017 0.00017 1.04622 D14 -1.08978 0.00001 0.00000 0.00023 0.00023 -1.08955 D15 3.11019 0.00001 0.00000 0.00033 0.00033 3.11053 D16 -1.02735 -0.00001 0.00000 0.00012 0.00012 -1.02723 D17 3.12000 0.00000 0.00000 0.00018 0.00018 3.12018 D18 1.03679 0.00000 0.00000 0.00029 0.00029 1.03708 D19 -0.93312 0.00000 0.00000 -0.00002 -0.00002 -0.93314 D20 -3.04606 0.00000 0.00000 -0.00001 -0.00001 -3.04606 D21 1.13778 0.00000 0.00000 -0.00002 -0.00002 1.13777 D22 1.32378 0.00000 0.00000 -0.00006 -0.00006 1.32371 D23 -0.78916 0.00000 0.00000 -0.00004 -0.00004 -0.78921 D24 -2.88851 0.00000 0.00000 -0.00006 -0.00006 -2.88856 D25 -2.90501 0.00000 0.00000 -0.00006 -0.00006 -2.90507 D26 1.26524 0.00000 0.00000 -0.00004 -0.00004 1.26520 D27 -0.83410 0.00000 0.00000 -0.00005 -0.00005 -0.83416 D28 -2.95462 -0.00001 0.00000 -0.00035 -0.00035 -2.95498 D29 1.24772 -0.00001 0.00000 -0.00033 -0.00033 1.24739 D30 -0.87378 0.00000 0.00000 -0.00030 -0.00030 -0.87408 D31 0.84105 -0.00001 0.00000 -0.00018 -0.00018 0.84088 D32 -1.18834 0.00000 0.00000 -0.00016 -0.00016 -1.18851 D33 2.96757 0.00000 0.00000 -0.00012 -0.00012 2.96745 D34 -1.27449 0.00000 0.00000 -0.00014 -0.00014 -1.27463 D35 2.97930 0.00000 0.00000 -0.00013 -0.00013 2.97917 D36 0.85202 0.00000 0.00000 -0.00008 -0.00008 0.85194 D37 2.97351 0.00000 0.00000 -0.00020 -0.00020 2.97331 D38 0.94412 0.00000 0.00000 -0.00019 -0.00019 0.94393 D39 -1.18316 0.00000 0.00000 -0.00014 -0.00014 -1.18330 D40 -1.59866 -0.00002 0.00000 0.00008 0.00008 -1.59858 D41 0.46366 0.00000 0.00000 0.00024 0.00024 0.46389 D42 2.52136 0.00002 0.00000 0.00024 0.00024 2.52161 D43 1.01199 0.00000 0.00000 0.00000 0.00000 1.01199 D44 -1.08212 0.00000 0.00000 -0.00004 -0.00004 -1.08216 D45 3.10998 0.00000 0.00000 0.00000 0.00000 3.10998 D46 3.13088 0.00000 0.00000 0.00007 0.00007 3.13095 D47 1.03677 0.00000 0.00000 0.00003 0.00003 1.03680 D48 -1.05432 0.00000 0.00000 0.00007 0.00007 -1.05425 D49 -1.10367 0.00000 0.00000 0.00011 0.00011 -1.10356 D50 3.08541 0.00000 0.00000 0.00007 0.00007 3.08548 D51 0.99432 0.00000 0.00000 0.00011 0.00011 0.99443 D52 1.53053 0.00000 0.00000 -0.00010 -0.00010 1.53043 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001016 0.001800 YES RMS Displacement 0.000284 0.001200 YES Predicted change in Energy=-2.506689D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.088 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0886 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0891 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5163 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5415 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5181 -DE/DX = 0.0 ! ! R7 R(5,19) 1.483 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0924 -DE/DX = 0.0 ! ! R9 R(6,8) 1.5242 -DE/DX = 0.0 ! ! R10 R(6,21) 1.423 -DE/DX = 0.0 ! ! R11 R(8,9) 1.09 -DE/DX = 0.0 ! ! R12 R(8,10) 1.092 -DE/DX = 0.0 ! ! R13 R(8,11) 1.5228 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0884 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0908 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0894 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0881 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0878 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0893 -DE/DX = 0.0 ! ! R20 R(19,20) 1.3 -DE/DX = 0.0 ! ! R21 R(21,22) 1.4197 -DE/DX = 0.0 ! ! R22 R(22,23) 0.9644 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.4752 -DE/DX = 0.0 ! ! A2 A(1,2,4) 109.175 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.9374 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.2545 -DE/DX = 0.0 ! ! A5 A(3,2,5) 109.8468 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.0918 -DE/DX = 0.0 ! ! A7 A(2,5,6) 113.1449 -DE/DX = 0.0 ! ! A8 A(2,5,15) 112.431 -DE/DX = 0.0 ! ! A9 A(2,5,19) 102.8159 -DE/DX = 0.0 ! ! A10 A(6,5,15) 112.6923 -DE/DX = 0.0 ! ! A11 A(6,5,19) 106.5645 -DE/DX = 0.0 ! ! A12 A(15,5,19) 108.4208 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.9215 -DE/DX = 0.0 ! ! A14 A(5,6,8) 113.759 -DE/DX = 0.0 ! ! A15 A(5,6,21) 110.9775 -DE/DX = 0.0 ! ! A16 A(7,6,8) 110.018 -DE/DX = 0.0 ! ! A17 A(7,6,21) 108.0935 -DE/DX = 0.0 ! ! A18 A(8,6,21) 105.9472 -DE/DX = 0.0 ! ! A19 A(6,8,9) 109.0083 -DE/DX = 0.0 ! ! A20 A(6,8,10) 108.7726 -DE/DX = 0.0 ! ! A21 A(6,8,11) 112.2538 -DE/DX = 0.0 ! ! A22 A(9,8,10) 106.9461 -DE/DX = 0.0 ! ! A23 A(9,8,11) 109.7724 -DE/DX = 0.0 ! ! A24 A(10,8,11) 109.9364 -DE/DX = 0.0 ! ! A25 A(8,11,12) 110.8322 -DE/DX = 0.0 ! ! A26 A(8,11,13) 110.8803 -DE/DX = 0.0 ! ! A27 A(8,11,14) 110.7151 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.0381 -DE/DX = 0.0 ! ! A29 A(12,11,14) 108.302 -DE/DX = 0.0 ! ! A30 A(13,11,14) 107.9619 -DE/DX = 0.0 ! ! A31 A(5,15,16) 109.9434 -DE/DX = 0.0 ! ! A32 A(5,15,17) 111.5808 -DE/DX = 0.0 ! ! A33 A(5,15,18) 109.6283 -DE/DX = 0.0 ! ! A34 A(16,15,17) 109.0001 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.0587 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.5496 -DE/DX = 0.0 ! ! A37 A(5,19,20) 113.5328 -DE/DX = 0.0 ! ! A38 A(6,21,22) 110.2594 -DE/DX = 0.0 ! ! A39 A(21,22,23) 102.611 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 53.0608 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -177.8633 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -61.4719 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -66.8615 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 62.2144 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 178.6058 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 174.0194 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -56.9047 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 59.4867 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -171.1236 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) 66.502 -DE/DX = 0.0 ! ! D12 D(2,5,6,21) -52.857 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 59.9344 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -62.4399 -DE/DX = 0.0 ! ! D15 D(15,5,6,21) 178.201 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -58.8628 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 178.7628 -DE/DX = 0.0 ! ! D18 D(19,5,6,21) 59.4038 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -53.4639 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) -174.5263 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 65.1902 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 75.8467 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -45.2157 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -165.4992 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -166.4447 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 72.4928 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -47.7907 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -169.2875 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 71.4891 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -50.0639 -DE/DX = 0.0 ! ! D31 D(5,6,8,9) 48.1887 -DE/DX = 0.0 ! ! D32 D(5,6,8,10) -68.0871 -DE/DX = 0.0 ! ! D33 D(5,6,8,11) 170.029 -DE/DX = 0.0 ! ! D34 D(7,6,8,9) -73.023 -DE/DX = 0.0 ! ! D35 D(7,6,8,10) 170.7011 -DE/DX = 0.0 ! ! D36 D(7,6,8,11) 48.8172 -DE/DX = 0.0 ! ! D37 D(21,6,8,9) 170.3697 -DE/DX = 0.0 ! ! D38 D(21,6,8,10) 54.0938 -DE/DX = 0.0 ! ! D39 D(21,6,8,11) -67.7901 -DE/DX = 0.0 ! ! D40 D(5,6,21,22) -91.5967 -DE/DX = 0.0 ! ! D41 D(7,6,21,22) 26.5656 -DE/DX = 0.0 ! ! D42 D(8,6,21,22) 144.4636 -DE/DX = 0.0 ! ! D43 D(6,8,11,12) 57.9825 -DE/DX = 0.0 ! ! D44 D(6,8,11,13) -62.0008 -DE/DX = 0.0 ! ! D45 D(6,8,11,14) 178.1886 -DE/DX = 0.0 ! ! D46 D(9,8,11,12) 179.3859 -DE/DX = 0.0 ! ! D47 D(9,8,11,13) 59.4026 -DE/DX = 0.0 ! ! D48 D(9,8,11,14) -60.408 -DE/DX = 0.0 ! ! D49 D(10,8,11,12) -63.2356 -DE/DX = 0.0 ! ! D50 D(10,8,11,13) 176.7811 -DE/DX = 0.0 ! ! D51 D(10,8,11,14) 56.9705 -DE/DX = 0.0 ! ! 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WHEN YOU'VE SEEN ONE NUCLEAR WAR YOU'VE SEEN THEM ALL. Job cpu time: 5 days 1 hours 43 minutes 4.8 seconds. File lengths (MBytes): RWF= 1470 Int= 0 D2E= 0 Chk= 57 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 30 11:38:21 2017.