Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8254798/Gau-37749.inp" -scrdir="/scratch/8254798/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 37759. 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 30-Nov-2017 ****************************************** %mem=36gb %nprocshared=12 Will use up to 12 processors via shared memory. %chk=24-mhp-avtz-17ooh-p023.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 -0.68579 -0.37203 2.23315 6 -1.1645 -1.06891 1.53867 1 -0.60696 -2.01153 1.56048 1 -2.18126 -1.26018 1.89717 6 -1.19373 -0.5193 0.11311 6 0.193 -0.32475 -0.52337 1 0.06336 0.22154 -1.4653 1 0.56178 -1.32534 -0.77635 6 1.28861 0.3611 0.30957 1 1.37982 -0.10969 1.29638 6 1.13821 1.87239 0.46711 1 0.22047 2.10711 1.01317 1 1.08302 2.36336 -0.51077 1 1.9917 2.28031 1.01778 6 -2.09552 -1.35444 -0.79722 1 -1.70606 -2.37604 -0.86636 1 -2.13775 -0.92726 -1.80295 1 -3.11253 -1.39978 -0.39304 8 -1.85345 0.81948 0.29695 8 -2.05814 1.46439 -0.83608 8 2.56313 0.2093 -0.34358 8 2.94686 -1.19921 -0.21247 1 3.34652 -1.33866 -1.0892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0941 estimate D2E/DX2 ! ! R2 R(2,3) 1.0954 estimate D2E/DX2 ! ! R3 R(2,4) 1.0949 estimate D2E/DX2 ! ! R4 R(2,5) 1.5281 estimate D2E/DX2 ! ! R5 R(5,6) 1.5382 estimate D2E/DX2 ! ! R6 R(5,15) 1.5295 estimate D2E/DX2 ! ! R7 R(5,19) 1.5038 estimate D2E/DX2 ! ! R8 R(6,7) 1.0966 estimate D2E/DX2 ! ! R9 R(6,8) 1.096 estimate D2E/DX2 ! ! R10 R(6,9) 1.5377 estimate D2E/DX2 ! ! R11 R(9,10) 1.0972 estimate D2E/DX2 ! ! R12 R(9,11) 1.5269 estimate D2E/DX2 ! ! R13 R(9,21) 1.4402 estimate D2E/DX2 ! ! R14 R(11,12) 1.0934 estimate D2E/DX2 ! ! R15 R(11,13) 1.0956 estimate D2E/DX2 ! ! R16 R(11,14) 1.0946 estimate D2E/DX2 ! ! R17 R(15,16) 1.0955 estimate D2E/DX2 ! ! R18 R(15,17) 1.0935 estimate D2E/DX2 ! ! R19 R(15,18) 1.0953 estimate D2E/DX2 ! ! R20 R(19,20) 1.3197 estimate D2E/DX2 ! ! R21 R(21,22) 1.4657 estimate D2E/DX2 ! ! R22 R(22,23) 0.9736 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.2263 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.042 estimate D2E/DX2 ! ! A3 A(1,2,5) 111.8035 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.4092 estimate D2E/DX2 ! ! A5 A(3,2,5) 109.7444 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.5183 estimate D2E/DX2 ! ! A7 A(2,5,6) 114.4731 estimate D2E/DX2 ! ! A8 A(2,5,15) 111.7235 estimate D2E/DX2 ! ! A9 A(2,5,19) 102.389 estimate D2E/DX2 ! ! A10 A(6,5,15) 110.7523 estimate D2E/DX2 ! ! A11 A(6,5,19) 109.4811 estimate D2E/DX2 ! ! A12 A(15,5,19) 107.4701 estimate D2E/DX2 ! ! A13 A(5,6,7) 108.1713 estimate D2E/DX2 ! ! A14 A(5,6,8) 106.4627 estimate D2E/DX2 ! ! A15 A(5,6,9) 118.3344 estimate D2E/DX2 ! ! A16 A(7,6,8) 107.2375 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.1062 estimate D2E/DX2 ! ! A18 A(8,6,9) 107.0074 estimate D2E/DX2 ! ! A19 A(6,9,10) 110.7962 estimate D2E/DX2 ! ! A20 A(6,9,11) 115.2883 estimate D2E/DX2 ! ! A21 A(6,9,21) 109.7472 estimate D2E/DX2 ! ! A22 A(10,9,11) 109.8826 estimate D2E/DX2 ! ! A23 A(10,9,21) 106.8045 estimate D2E/DX2 ! ! A24 A(11,9,21) 103.786 estimate D2E/DX2 ! ! A25 A(9,11,12) 110.2845 estimate D2E/DX2 ! ! A26 A(9,11,13) 110.8803 estimate D2E/DX2 ! ! A27 A(9,11,14) 110.1188 estimate D2E/DX2 ! ! A28 A(12,11,13) 107.8949 estimate D2E/DX2 ! ! A29 A(12,11,14) 108.8583 estimate D2E/DX2 ! ! A30 A(13,11,14) 108.7416 estimate D2E/DX2 ! ! A31 A(5,15,16) 109.703 estimate D2E/DX2 ! ! A32 A(5,15,17) 110.9081 estimate D2E/DX2 ! ! A33 A(5,15,18) 110.5133 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.6616 estimate D2E/DX2 ! ! A35 A(16,15,18) 108.3476 estimate D2E/DX2 ! ! A36 A(17,15,18) 108.6442 estimate D2E/DX2 ! ! A37 A(5,19,20) 113.4628 estimate D2E/DX2 ! ! A38 A(9,21,22) 107.0028 estimate D2E/DX2 ! ! A39 A(21,22,23) 99.4719 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 64.3178 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -168.7827 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -54.0502 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -55.7814 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 71.1182 estimate D2E/DX2 ! ! D6 D(3,2,5,19) -174.1494 estimate D2E/DX2 ! ! D7 D(4,2,5,6) -175.2919 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -48.3923 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 66.3401 estimate D2E/DX2 ! ! D10 D(2,5,6,7) -170.7713 estimate D2E/DX2 ! ! D11 D(2,5,6,8) 74.2542 estimate D2E/DX2 ! ! D12 D(2,5,6,9) -46.134 estimate D2E/DX2 ! ! D13 D(15,5,6,7) 61.8309 estimate D2E/DX2 ! ! D14 D(15,5,6,8) -53.1435 estimate D2E/DX2 ! ! D15 D(15,5,6,9) -173.5317 estimate D2E/DX2 ! ! D16 D(19,5,6,7) -56.5004 estimate D2E/DX2 ! ! D17 D(19,5,6,8) -171.4749 estimate D2E/DX2 ! ! D18 D(19,5,6,9) 68.1369 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -62.1844 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 177.7732 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 57.2206 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 66.7068 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -53.3357 estimate D2E/DX2 ! ! D24 D(6,5,15,18) -173.8882 estimate D2E/DX2 ! ! D25 D(19,5,15,16) -173.7466 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 66.211 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -54.3416 estimate D2E/DX2 ! ! D28 D(2,5,19,20) -176.4587 estimate D2E/DX2 ! ! D29 D(6,5,19,20) 61.6976 estimate D2E/DX2 ! ! D30 D(15,5,19,20) -58.6571 estimate D2E/DX2 ! ! D31 D(5,6,9,10) 50.8052 estimate D2E/DX2 ! ! D32 D(5,6,9,11) -74.7709 estimate D2E/DX2 ! ! D33 D(5,6,9,21) 168.5099 estimate D2E/DX2 ! ! D34 D(7,6,9,10) 174.9821 estimate D2E/DX2 ! ! D35 D(7,6,9,11) 49.4061 estimate D2E/DX2 ! ! D36 D(7,6,9,21) -67.3132 estimate D2E/DX2 ! ! D37 D(8,6,9,10) -69.3021 estimate D2E/DX2 ! ! D38 D(8,6,9,11) 165.1218 estimate D2E/DX2 ! ! D39 D(8,6,9,21) 48.4025 estimate D2E/DX2 ! ! D40 D(6,9,11,12) 63.3916 estimate D2E/DX2 ! ! D41 D(6,9,11,13) -56.0546 estimate D2E/DX2 ! ! D42 D(6,9,11,14) -176.4504 estimate D2E/DX2 ! ! D43 D(10,9,11,12) -62.6539 estimate D2E/DX2 ! ! D44 D(10,9,11,13) 177.8999 estimate D2E/DX2 ! ! D45 D(10,9,11,14) 57.5041 estimate D2E/DX2 ! ! D46 D(21,9,11,12) -176.563 estimate D2E/DX2 ! ! D47 D(21,9,11,13) 63.9908 estimate D2E/DX2 ! ! D48 D(21,9,11,14) -56.405 estimate D2E/DX2 ! ! D49 D(6,9,21,22) -71.0409 estimate D2E/DX2 ! ! D50 D(10,9,21,22) 49.1227 estimate D2E/DX2 ! ! D51 D(11,9,21,22) 165.2203 estimate D2E/DX2 ! ! D52 D(9,21,22,23) 141.5479 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 -0.685792 -0.372030 2.233147 2 6 0 -1.164496 -1.068912 1.538666 3 1 0 -0.606962 -2.011534 1.560484 4 1 0 -2.181258 -1.260176 1.897172 5 6 0 -1.193726 -0.519304 0.113111 6 6 0 0.193002 -0.324753 -0.523372 7 1 0 0.063356 0.221543 -1.465299 8 1 0 0.561776 -1.325338 -0.776350 9 6 0 1.288606 0.361099 0.309566 10 1 0 1.379821 -0.109687 1.296376 11 6 0 1.138207 1.872387 0.467114 12 1 0 0.220473 2.107107 1.013167 13 1 0 1.083023 2.363365 -0.510769 14 1 0 1.991700 2.280306 1.017783 15 6 0 -2.095515 -1.354440 -0.797215 16 1 0 -1.706055 -2.376043 -0.866359 17 1 0 -2.137746 -0.927259 -1.802945 18 1 0 -3.112528 -1.399777 -0.393041 19 8 0 -1.853449 0.819483 0.296949 20 8 0 -2.058136 1.464394 -0.836075 21 8 0 2.563127 0.209295 -0.343582 22 8 0 2.946860 -1.199207 -0.212465 23 1 0 3.346518 -1.338661 -1.089202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.094123 0.000000 3 H 1.773884 1.095380 0.000000 4 H 1.771469 1.094949 1.776599 0.000000 5 C 2.185003 1.528113 2.160077 2.169559 0.000000 6 C 2.893598 2.578483 2.797790 3.517266 1.538173 7 H 3.819955 3.492377 3.819859 4.305809 2.149532 8 H 3.394451 2.899150 2.701408 3.830953 2.126645 9 C 2.852348 3.094079 3.284412 4.145960 2.641151 10 H 2.283226 2.729902 2.762984 3.790233 2.862000 11 C 3.388695 3.886117 4.396125 4.782977 3.359080 12 H 2.907884 3.504481 4.236438 4.229465 3.115781 13 H 4.259128 4.586071 5.126976 5.439095 3.725935 14 H 3.959919 4.631431 5.046529 5.542735 4.336264 15 C 3.483611 2.530744 2.864665 2.697399 1.529500 16 H 3.829353 2.790345 2.688948 3.017960 2.160861 17 H 4.325100 3.483338 3.851182 3.715319 2.174597 18 H 3.720507 2.763294 3.235486 2.476253 2.170996 19 O 2.555776 2.362743 3.341393 2.644457 1.503789 20 O 3.830914 3.585474 4.464468 3.861228 2.362883 21 O 4.187236 4.367132 4.313585 5.448808 3.854007 22 O 4.456613 4.470647 4.053748 5.545438 4.208648 23 H 5.313370 5.227590 4.806620 6.283383 4.767674 6 7 8 9 10 6 C 0.000000 7 H 1.096574 0.000000 8 H 1.095976 1.765195 0.000000 9 C 1.537702 2.161217 2.133440 0.000000 10 H 2.183180 3.077278 2.538346 1.097157 0.000000 11 C 2.588803 2.759495 3.479069 1.526903 2.162099 12 H 2.876743 3.118145 3.885941 2.164372 2.517632 13 H 2.831656 2.557000 3.734804 2.173542 3.077312 14 H 3.520910 3.758020 4.273671 2.163162 2.482756 15 C 2.524392 2.755137 2.657532 3.952254 4.243877 16 H 2.816354 3.199531 2.501028 4.224067 4.397320 17 H 2.726299 2.505714 2.915439 4.226400 4.758938 18 H 3.478389 3.723527 3.694993 4.792110 4.969875 19 O 2.483982 2.671552 3.403754 3.175340 3.509451 20 O 2.892482 2.537977 3.827546 3.705460 4.341040 21 O 2.436191 2.739937 2.558865 1.440156 2.047297 22 O 2.906040 3.450032 2.454078 2.335996 2.432954 23 H 3.360482 3.654427 2.802292 3.013426 3.327049 11 12 13 14 15 11 C 0.000000 12 H 1.093391 0.000000 13 H 1.095609 1.769757 0.000000 14 H 1.094570 1.779681 1.780186 0.000000 15 C 4.740031 4.541320 4.899717 5.762892 0.000000 16 H 5.283667 5.229031 5.510661 6.237385 1.095506 17 H 4.870632 4.764353 4.782393 5.941153 1.093508 18 H 5.432833 5.038308 5.637175 6.448766 1.095321 19 O 3.176093 2.544031 3.414505 4.175976 2.445758 20 O 3.475826 3.004136 3.283421 4.528098 2.819350 21 O 2.335273 3.306129 2.618908 2.543409 4.934977 22 O 3.628738 4.457249 4.031723 3.812198 5.078541 23 H 4.196378 5.105431 4.377555 4.401345 5.449883 16 17 18 19 20 16 H 0.000000 17 H 1.778349 0.000000 18 H 1.776314 1.778005 0.000000 19 O 3.403880 2.746177 2.643195 0.000000 20 O 3.856661 2.580926 3.084072 1.319678 0.000000 21 O 5.018285 5.051703 5.899544 4.504304 4.813927 22 O 4.843773 5.334492 6.065395 5.232359 5.703827 23 H 5.162782 5.545794 6.496742 5.798160 6.093560 21 22 23 21 O 0.000000 22 O 1.465715 0.000000 23 H 1.888337 0.973572 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 -0.685792 -0.372030 2.233147 2 6 0 -1.164496 -1.068912 1.538666 3 1 0 -0.606962 -2.011534 1.560484 4 1 0 -2.181258 -1.260176 1.897172 5 6 0 -1.193726 -0.519304 0.113111 6 6 0 0.193002 -0.324753 -0.523372 7 1 0 0.063356 0.221543 -1.465299 8 1 0 0.561776 -1.325338 -0.776350 9 6 0 1.288606 0.361099 0.309566 10 1 0 1.379821 -0.109687 1.296376 11 6 0 1.138207 1.872387 0.467114 12 1 0 0.220473 2.107107 1.013167 13 1 0 1.083023 2.363365 -0.510769 14 1 0 1.991700 2.280306 1.017783 15 6 0 -2.095515 -1.354440 -0.797215 16 1 0 -1.706055 -2.376043 -0.866359 17 1 0 -2.137746 -0.927259 -1.802945 18 1 0 -3.112528 -1.399777 -0.393041 19 8 0 -1.853449 0.819483 0.296949 20 8 0 -2.058136 1.464394 -0.836075 21 8 0 2.563127 0.209295 -0.343582 22 8 0 2.946860 -1.199207 -0.212465 23 1 0 3.346518 -1.338661 -1.089202 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8947235 0.8247349 0.7055789 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 597.0266850275 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 = 597.0107835627 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.80D-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) = -537.182619750 A.U. after 17 cycles NFock= 17 Conv=0.39D-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 -- -19.36748 -19.32260 -19.31600 -19.31458 -10.37316 Alpha occ. eigenvalues -- -10.35134 -10.29606 -10.29601 -10.29135 -10.28170 Alpha occ. eigenvalues -- -1.28888 -1.22031 -1.02553 -0.99161 -0.89322 Alpha occ. eigenvalues -- -0.85411 -0.80865 -0.79820 -0.70243 -0.66509 Alpha occ. eigenvalues -- -0.62963 -0.60209 -0.59844 -0.58169 -0.56888 Alpha occ. eigenvalues -- -0.55005 -0.52820 -0.52132 -0.49935 -0.49419 Alpha occ. eigenvalues -- -0.48374 -0.47238 -0.46878 -0.45795 -0.44521 Alpha occ. eigenvalues -- -0.43715 -0.42917 -0.41305 -0.36641 -0.36551 Alpha occ. eigenvalues -- -0.34482 Alpha virt. eigenvalues -- 0.02724 0.03385 0.03691 0.04125 0.05046 Alpha virt. eigenvalues -- 0.05513 0.05586 0.05864 0.06671 0.07416 Alpha virt. eigenvalues -- 0.07817 0.07969 0.08642 0.08797 0.10143 Alpha virt. eigenvalues -- 0.10854 0.11129 0.11471 0.12173 0.12512 Alpha virt. eigenvalues -- 0.12668 0.12973 0.13251 0.13795 0.13947 Alpha virt. eigenvalues -- 0.13966 0.15027 0.15040 0.15552 0.16090 Alpha virt. eigenvalues -- 0.16527 0.16867 0.17127 0.17542 0.18218 Alpha virt. eigenvalues -- 0.18456 0.18801 0.19808 0.20054 0.20508 Alpha virt. eigenvalues -- 0.21324 0.21551 0.22038 0.22733 0.23311 Alpha virt. eigenvalues -- 0.23508 0.23935 0.24791 0.24946 0.25601 Alpha virt. eigenvalues -- 0.25896 0.26347 0.26790 0.26931 0.27142 Alpha virt. eigenvalues -- 0.27502 0.28163 0.28742 0.28870 0.29361 Alpha virt. eigenvalues -- 0.30086 0.30508 0.30976 0.31406 0.32375 Alpha virt. eigenvalues -- 0.32554 0.32689 0.33037 0.33848 0.34236 Alpha virt. eigenvalues -- 0.34990 0.35120 0.35752 0.36316 0.36620 Alpha virt. eigenvalues -- 0.36814 0.37543 0.37843 0.38065 0.38277 Alpha virt. eigenvalues -- 0.39117 0.39361 0.39737 0.39940 0.40078 Alpha virt. eigenvalues -- 0.40942 0.41270 0.41592 0.42386 0.42654 Alpha virt. eigenvalues -- 0.42820 0.43393 0.43914 0.44234 0.44410 Alpha virt. eigenvalues -- 0.44644 0.45360 0.45732 0.45886 0.46792 Alpha virt. eigenvalues -- 0.47602 0.48031 0.48316 0.48600 0.49358 Alpha virt. eigenvalues -- 0.49919 0.50544 0.50844 0.51273 0.51866 Alpha virt. eigenvalues -- 0.52347 0.52811 0.53131 0.53736 0.53840 Alpha virt. eigenvalues -- 0.54601 0.55017 0.55275 0.55744 0.56414 Alpha virt. eigenvalues -- 0.56896 0.57387 0.57746 0.58463 0.58593 Alpha virt. eigenvalues -- 0.59473 0.60316 0.60873 0.61042 0.61716 Alpha virt. eigenvalues -- 0.62174 0.62564 0.63745 0.64135 0.64619 Alpha virt. eigenvalues -- 0.65224 0.66171 0.66674 0.66991 0.67616 Alpha virt. eigenvalues -- 0.68447 0.69054 0.69922 0.70714 0.71659 Alpha virt. eigenvalues -- 0.72008 0.72668 0.72947 0.73551 0.74498 Alpha virt. eigenvalues -- 0.75145 0.75320 0.76181 0.76970 0.77233 Alpha virt. eigenvalues -- 0.77877 0.78585 0.78941 0.79655 0.80212 Alpha virt. eigenvalues -- 0.80647 0.81417 0.81811 0.82047 0.83142 Alpha virt. eigenvalues -- 0.83370 0.84050 0.84634 0.84737 0.85336 Alpha virt. eigenvalues -- 0.86654 0.87203 0.87832 0.88788 0.89218 Alpha virt. eigenvalues -- 0.89491 0.90132 0.90341 0.90766 0.91392 Alpha virt. eigenvalues -- 0.91614 0.91947 0.92628 0.93462 0.94153 Alpha virt. eigenvalues -- 0.94461 0.94635 0.94930 0.95848 0.96458 Alpha virt. eigenvalues -- 0.96723 0.97442 0.97730 0.98747 0.98849 Alpha virt. eigenvalues -- 0.99391 1.00431 1.00938 1.01724 1.02263 Alpha virt. eigenvalues -- 1.03027 1.03103 1.03646 1.03759 1.04218 Alpha virt. eigenvalues -- 1.05186 1.06468 1.06835 1.07335 1.07419 Alpha virt. eigenvalues -- 1.08433 1.09182 1.09672 1.10182 1.10555 Alpha virt. eigenvalues -- 1.10868 1.12270 1.12728 1.13521 1.13930 Alpha virt. eigenvalues -- 1.14599 1.14802 1.15777 1.16687 1.16917 Alpha virt. eigenvalues -- 1.17444 1.18448 1.18853 1.20285 1.20861 Alpha virt. eigenvalues -- 1.21337 1.21646 1.22703 1.22960 1.23894 Alpha virt. eigenvalues -- 1.25051 1.25123 1.26294 1.26735 1.27632 Alpha virt. eigenvalues -- 1.28473 1.29504 1.29582 1.30444 1.31148 Alpha virt. eigenvalues -- 1.31524 1.33089 1.33502 1.34521 1.34918 Alpha virt. eigenvalues -- 1.35573 1.36007 1.36292 1.37809 1.38159 Alpha virt. eigenvalues -- 1.38591 1.40038 1.40407 1.41467 1.41984 Alpha virt. eigenvalues -- 1.42500 1.43180 1.44421 1.44934 1.45179 Alpha virt. eigenvalues -- 1.46493 1.47030 1.47340 1.48004 1.48755 Alpha virt. eigenvalues -- 1.49614 1.49977 1.51013 1.51835 1.52448 Alpha virt. eigenvalues -- 1.52896 1.53507 1.54295 1.54762 1.55669 Alpha virt. eigenvalues -- 1.56766 1.57365 1.58401 1.59022 1.59831 Alpha virt. eigenvalues -- 1.60076 1.60550 1.60861 1.61065 1.61994 Alpha virt. eigenvalues -- 1.62600 1.62993 1.63931 1.64553 1.64877 Alpha virt. eigenvalues -- 1.65801 1.66682 1.67048 1.67645 1.67831 Alpha virt. eigenvalues -- 1.68543 1.69911 1.70397 1.71272 1.71698 Alpha virt. eigenvalues -- 1.72040 1.73317 1.73757 1.73891 1.74509 Alpha virt. eigenvalues -- 1.74952 1.75505 1.76451 1.76945 1.77822 Alpha virt. eigenvalues -- 1.79056 1.79485 1.80231 1.81944 1.82106 Alpha virt. eigenvalues -- 1.82453 1.83457 1.84396 1.84525 1.85698 Alpha virt. eigenvalues -- 1.86391 1.87513 1.88294 1.89104 1.90221 Alpha virt. eigenvalues -- 1.90724 1.91985 1.92719 1.93256 1.93906 Alpha virt. eigenvalues -- 1.94603 1.95705 1.95809 1.97448 1.98485 Alpha virt. eigenvalues -- 1.99044 1.99807 2.00860 2.02018 2.02221 Alpha virt. eigenvalues -- 2.03499 2.03818 2.04968 2.05124 2.06609 Alpha virt. eigenvalues -- 2.07002 2.08247 2.08537 2.09725 2.10928 Alpha virt. eigenvalues -- 2.12148 2.13452 2.13932 2.15053 2.16078 Alpha virt. eigenvalues -- 2.16541 2.17077 2.18035 2.18523 2.19196 Alpha virt. eigenvalues -- 2.19809 2.21171 2.22079 2.22643 2.22825 Alpha virt. eigenvalues -- 2.24700 2.25411 2.25675 2.27301 2.28333 Alpha virt. eigenvalues -- 2.29305 2.29845 2.30764 2.31746 2.32254 Alpha virt. eigenvalues -- 2.33459 2.34844 2.35359 2.35978 2.36964 Alpha virt. eigenvalues -- 2.38455 2.39350 2.40182 2.41013 2.42843 Alpha virt. eigenvalues -- 2.43030 2.43403 2.45281 2.48816 2.49525 Alpha virt. eigenvalues -- 2.49839 2.52170 2.53487 2.56366 2.57267 Alpha virt. eigenvalues -- 2.58660 2.59859 2.61047 2.61273 2.62444 Alpha virt. eigenvalues -- 2.63778 2.65736 2.66425 2.68135 2.69154 Alpha virt. eigenvalues -- 2.70559 2.72047 2.72874 2.74246 2.76687 Alpha virt. eigenvalues -- 2.79739 2.80547 2.81245 2.83755 2.85929 Alpha virt. eigenvalues -- 2.86731 2.90017 2.91858 2.94215 2.96552 Alpha virt. eigenvalues -- 2.97987 2.98961 3.00381 3.02495 3.03281 Alpha virt. eigenvalues -- 3.05874 3.07647 3.08744 3.10079 3.13761 Alpha virt. eigenvalues -- 3.16741 3.18764 3.20283 3.22349 3.22767 Alpha virt. eigenvalues -- 3.23727 3.26319 3.29539 3.30577 3.31309 Alpha virt. eigenvalues -- 3.31970 3.32496 3.33872 3.35377 3.37776 Alpha virt. eigenvalues -- 3.37855 3.40650 3.41482 3.43370 3.44017 Alpha virt. eigenvalues -- 3.44793 3.45563 3.46440 3.48110 3.48780 Alpha virt. eigenvalues -- 3.49917 3.50412 3.51980 3.53962 3.55358 Alpha virt. eigenvalues -- 3.56492 3.56813 3.58014 3.59781 3.60003 Alpha virt. eigenvalues -- 3.60154 3.61551 3.62002 3.63764 3.64027 Alpha virt. eigenvalues -- 3.66054 3.67321 3.67642 3.68418 3.69132 Alpha virt. eigenvalues -- 3.71492 3.71816 3.72618 3.73747 3.74535 Alpha virt. eigenvalues -- 3.75450 3.77474 3.77738 3.78638 3.80027 Alpha virt. eigenvalues -- 3.80238 3.81638 3.82196 3.82551 3.84079 Alpha virt. eigenvalues -- 3.85653 3.86010 3.89081 3.89761 3.91434 Alpha virt. eigenvalues -- 3.92084 3.92915 3.93658 3.94850 3.95085 Alpha virt. eigenvalues -- 3.96447 3.97838 3.99429 4.00859 4.01400 Alpha virt. eigenvalues -- 4.03456 4.03559 4.04026 4.05432 4.06390 Alpha virt. eigenvalues -- 4.08354 4.08650 4.09305 4.11136 4.11566 Alpha virt. eigenvalues -- 4.11918 4.12807 4.13747 4.16415 4.17884 Alpha virt. eigenvalues -- 4.18881 4.19639 4.21474 4.22329 4.22813 Alpha virt. eigenvalues -- 4.24717 4.27734 4.28303 4.30594 4.31078 Alpha virt. eigenvalues -- 4.32314 4.32959 4.33861 4.37708 4.37725 Alpha virt. eigenvalues -- 4.39029 4.41003 4.41625 4.42879 4.43317 Alpha virt. eigenvalues -- 4.45887 4.47856 4.48028 4.50751 4.52321 Alpha virt. eigenvalues -- 4.53567 4.53949 4.54389 4.56481 4.58142 Alpha virt. eigenvalues -- 4.58908 4.59413 4.60157 4.62454 4.62578 Alpha virt. eigenvalues -- 4.63577 4.65940 4.68285 4.68426 4.68716 Alpha virt. eigenvalues -- 4.70495 4.71237 4.72106 4.73348 4.73668 Alpha virt. eigenvalues -- 4.76210 4.77544 4.79328 4.79865 4.81791 Alpha virt. eigenvalues -- 4.83660 4.84923 4.85357 4.87877 4.88901 Alpha virt. eigenvalues -- 4.90785 4.91609 4.92537 4.94871 4.97000 Alpha virt. eigenvalues -- 4.99629 5.00401 5.01520 5.03575 5.04489 Alpha virt. eigenvalues -- 5.05835 5.07715 5.08572 5.09526 5.10869 Alpha virt. eigenvalues -- 5.11738 5.13124 5.14174 5.16201 5.16891 Alpha virt. eigenvalues -- 5.17527 5.19006 5.21133 5.22783 5.23853 Alpha virt. eigenvalues -- 5.24640 5.25331 5.25854 5.28026 5.30797 Alpha virt. eigenvalues -- 5.32510 5.33185 5.34088 5.36209 5.36452 Alpha virt. eigenvalues -- 5.39406 5.40422 5.43040 5.43869 5.45394 Alpha virt. eigenvalues -- 5.47213 5.48467 5.50874 5.53256 5.56010 Alpha virt. eigenvalues -- 5.57965 5.60390 5.61396 5.62523 5.66075 Alpha virt. eigenvalues -- 5.67917 5.69262 5.77588 5.79160 5.82410 Alpha virt. eigenvalues -- 5.83967 5.85521 5.87035 5.88162 5.91667 Alpha virt. eigenvalues -- 5.93181 5.95264 5.96135 5.98947 5.99621 Alpha virt. eigenvalues -- 6.01759 6.03904 6.05664 6.07255 6.09326 Alpha virt. eigenvalues -- 6.11871 6.18255 6.26261 6.28392 6.30151 Alpha virt. eigenvalues -- 6.31216 6.32581 6.36324 6.41438 6.43712 Alpha virt. eigenvalues -- 6.49904 6.50702 6.53360 6.56489 6.57967 Alpha virt. eigenvalues -- 6.59711 6.60963 6.63981 6.64558 6.66212 Alpha virt. eigenvalues -- 6.67295 6.69355 6.70822 6.72656 6.74193 Alpha virt. eigenvalues -- 6.77415 6.79631 6.81575 6.83088 6.85168 Alpha virt. eigenvalues -- 6.88307 6.90418 6.91081 6.93398 6.95884 Alpha virt. eigenvalues -- 6.98678 7.01949 7.06428 7.08690 7.09338 Alpha virt. eigenvalues -- 7.15652 7.18097 7.19162 7.21292 7.23502 Alpha virt. eigenvalues -- 7.31134 7.34842 7.40949 7.48073 7.50212 Alpha virt. eigenvalues -- 7.52225 7.71033 7.81017 7.93111 7.98213 Alpha virt. eigenvalues -- 8.09391 8.33464 8.37763 13.57092 14.70723 Alpha virt. eigenvalues -- 15.44832 15.89978 17.35927 17.59804 17.77399 Alpha virt. eigenvalues -- 18.10922 18.54841 19.56231 Beta occ. eigenvalues -- -19.35862 -19.31599 -19.31458 -19.30570 -10.37350 Beta occ. eigenvalues -- -10.35135 -10.29606 -10.29582 -10.29118 -10.28169 Beta occ. eigenvalues -- -1.25994 -1.22030 -1.02535 -0.96967 -0.87612 Beta occ. eigenvalues -- -0.85004 -0.80765 -0.79765 -0.70001 -0.65743 Beta occ. eigenvalues -- -0.62876 -0.59693 -0.58063 -0.57428 -0.55174 Beta occ. eigenvalues -- -0.53797 -0.52641 -0.50096 -0.49728 -0.49032 Beta occ. eigenvalues -- -0.47855 -0.46921 -0.46641 -0.45515 -0.43742 Beta occ. eigenvalues -- -0.43302 -0.42207 -0.41261 -0.34774 -0.34440 Beta virt. eigenvalues -- -0.03334 0.02727 0.03382 0.03707 0.04145 Beta virt. eigenvalues -- 0.05043 0.05517 0.05617 0.05862 0.06676 Beta virt. eigenvalues -- 0.07422 0.07824 0.07975 0.08652 0.08802 Beta virt. eigenvalues -- 0.10173 0.10902 0.11181 0.11496 0.12222 Beta virt. eigenvalues -- 0.12622 0.12739 0.12979 0.13271 0.13807 Beta virt. eigenvalues -- 0.13954 0.14005 0.15054 0.15073 0.15556 Beta virt. eigenvalues -- 0.16136 0.16539 0.16946 0.17219 0.17784 Beta virt. eigenvalues -- 0.18255 0.18572 0.18947 0.19823 0.20146 Beta virt. eigenvalues -- 0.20541 0.21505 0.21806 0.22185 0.22977 Beta virt. eigenvalues -- 0.23345 0.23532 0.24059 0.24821 0.25042 Beta virt. eigenvalues -- 0.25630 0.25918 0.26396 0.26925 0.26990 Beta virt. eigenvalues -- 0.27368 0.27574 0.28244 0.28853 0.28989 Beta virt. eigenvalues -- 0.29477 0.30253 0.30525 0.31027 0.31494 Beta virt. eigenvalues -- 0.32404 0.32606 0.32715 0.33102 0.33854 Beta virt. eigenvalues -- 0.34263 0.35029 0.35121 0.35771 0.36357 Beta virt. eigenvalues -- 0.36632 0.36846 0.37604 0.37849 0.38091 Beta virt. eigenvalues -- 0.38326 0.39096 0.39363 0.39749 0.39963 Beta virt. eigenvalues -- 0.40123 0.40977 0.41297 0.41598 0.42381 Beta virt. eigenvalues -- 0.42669 0.42833 0.43425 0.43919 0.44254 Beta virt. eigenvalues -- 0.44417 0.44670 0.45373 0.45744 0.45903 Beta virt. eigenvalues -- 0.46828 0.47620 0.48055 0.48365 0.48652 Beta virt. eigenvalues -- 0.49400 0.49942 0.50558 0.50859 0.51315 Beta virt. eigenvalues -- 0.51880 0.52365 0.52829 0.53144 0.53757 Beta virt. eigenvalues -- 0.53864 0.54613 0.55082 0.55289 0.55749 Beta virt. eigenvalues -- 0.56419 0.56907 0.57409 0.57793 0.58493 Beta virt. eigenvalues -- 0.58588 0.59476 0.60341 0.60920 0.61070 Beta virt. eigenvalues -- 0.61733 0.62213 0.62644 0.63805 0.64150 Beta virt. eigenvalues -- 0.64642 0.65293 0.66221 0.66708 0.67008 Beta virt. eigenvalues -- 0.67652 0.68560 0.69099 0.69947 0.70778 Beta virt. eigenvalues -- 0.71718 0.72027 0.72683 0.73002 0.73757 Beta virt. eigenvalues -- 0.74560 0.75206 0.75495 0.76276 0.76981 Beta virt. eigenvalues -- 0.77262 0.77919 0.78659 0.79084 0.79727 Beta virt. eigenvalues -- 0.80262 0.80640 0.81460 0.81877 0.82164 Beta virt. eigenvalues -- 0.83187 0.83417 0.84099 0.84693 0.84773 Beta virt. eigenvalues -- 0.85380 0.86727 0.87228 0.87955 0.88834 Beta virt. eigenvalues -- 0.89239 0.89579 0.90209 0.90397 0.90791 Beta virt. eigenvalues -- 0.91430 0.91642 0.91978 0.92699 0.93483 Beta virt. eigenvalues -- 0.94199 0.94519 0.94709 0.94992 0.95996 Beta virt. eigenvalues -- 0.96554 0.96747 0.97455 0.97802 0.98826 Beta virt. eigenvalues -- 0.98926 0.99446 1.00530 1.00995 1.01809 Beta virt. eigenvalues -- 1.02451 1.03055 1.03222 1.03720 1.03861 Beta virt. eigenvalues -- 1.04276 1.05221 1.06599 1.06855 1.07352 Beta virt. eigenvalues -- 1.07529 1.08503 1.09225 1.09695 1.10204 Beta virt. eigenvalues -- 1.10636 1.10911 1.12339 1.12792 1.13538 Beta virt. eigenvalues -- 1.13947 1.14632 1.14844 1.15794 1.16740 Beta virt. eigenvalues -- 1.16961 1.17539 1.18463 1.19003 1.20313 Beta virt. eigenvalues -- 1.20888 1.21392 1.21759 1.22727 1.22987 Beta virt. eigenvalues -- 1.23908 1.25071 1.25181 1.26320 1.26798 Beta virt. eigenvalues -- 1.27688 1.28519 1.29587 1.29679 1.30454 Beta virt. eigenvalues -- 1.31199 1.31549 1.33127 1.33530 1.34606 Beta virt. eigenvalues -- 1.35053 1.35613 1.36053 1.36336 1.37843 Beta virt. eigenvalues -- 1.38221 1.38630 1.40113 1.40431 1.41611 Beta virt. eigenvalues -- 1.42031 1.42575 1.43227 1.44443 1.44988 Beta virt. eigenvalues -- 1.45255 1.46527 1.47102 1.47387 1.48111 Beta virt. eigenvalues -- 1.48827 1.49740 1.50044 1.51182 1.51911 Beta virt. eigenvalues -- 1.52559 1.52973 1.53768 1.54344 1.54812 Beta virt. eigenvalues -- 1.55741 1.56850 1.57468 1.58419 1.59047 Beta virt. eigenvalues -- 1.59903 1.60192 1.60577 1.60915 1.61120 Beta virt. eigenvalues -- 1.62012 1.62671 1.63076 1.63965 1.64587 Beta virt. eigenvalues -- 1.64949 1.65867 1.66791 1.67106 1.67689 Beta virt. eigenvalues -- 1.67868 1.68599 1.69945 1.70438 1.71359 Beta virt. eigenvalues -- 1.71774 1.72072 1.73403 1.73816 1.73946 Beta virt. eigenvalues -- 1.74596 1.75022 1.75609 1.76601 1.77039 Beta virt. eigenvalues -- 1.77871 1.79115 1.79526 1.80433 1.81997 Beta virt. eigenvalues -- 1.82166 1.82503 1.83500 1.84467 1.84653 Beta virt. eigenvalues -- 1.85781 1.86491 1.87629 1.88355 1.89150 Beta virt. eigenvalues -- 1.90322 1.90781 1.92073 1.92779 1.93367 Beta virt. eigenvalues -- 1.94010 1.94687 1.95752 1.96021 1.97561 Beta virt. eigenvalues -- 1.98614 1.99137 1.99919 2.01037 2.02127 Beta virt. eigenvalues -- 2.02359 2.03602 2.03998 2.05169 2.05311 Beta virt. eigenvalues -- 2.06717 2.07091 2.08318 2.08651 2.09859 Beta virt. eigenvalues -- 2.11032 2.12235 2.13629 2.14073 2.15167 Beta virt. eigenvalues -- 2.16418 2.16702 2.17423 2.18402 2.18711 Beta virt. eigenvalues -- 2.19520 2.19884 2.21440 2.22267 2.22869 Beta virt. eigenvalues -- 2.23060 2.25171 2.25504 2.26054 2.27425 Beta virt. eigenvalues -- 2.28542 2.29528 2.30506 2.31329 2.32052 Beta virt. eigenvalues -- 2.32438 2.33596 2.34985 2.35641 2.36295 Beta virt. eigenvalues -- 2.37170 2.38612 2.39496 2.40603 2.41413 Beta virt. eigenvalues -- 2.43105 2.43232 2.43730 2.45486 2.49110 Beta virt. eigenvalues -- 2.49836 2.50171 2.52309 2.53745 2.56540 Beta virt. eigenvalues -- 2.57521 2.58925 2.59999 2.61198 2.61765 Beta virt. eigenvalues -- 2.62934 2.64209 2.66139 2.66672 2.68325 Beta virt. eigenvalues -- 2.69333 2.70832 2.72192 2.73135 2.74345 Beta virt. eigenvalues -- 2.76851 2.80063 2.80692 2.81419 2.83999 Beta virt. eigenvalues -- 2.86219 2.86890 2.90117 2.92104 2.94374 Beta virt. eigenvalues -- 2.96652 2.98255 2.99121 3.00554 3.02769 Beta virt. eigenvalues -- 3.03509 3.06019 3.07829 3.09059 3.10293 Beta virt. eigenvalues -- 3.13965 3.16853 3.18884 3.20446 3.22488 Beta virt. eigenvalues -- 3.23241 3.24256 3.26601 3.29890 3.30695 Beta virt. eigenvalues -- 3.31554 3.32304 3.32546 3.33953 3.35525 Beta virt. eigenvalues -- 3.37807 3.37942 3.40775 3.41547 3.43448 Beta virt. eigenvalues -- 3.44311 3.44860 3.45940 3.46561 3.48192 Beta virt. eigenvalues -- 3.48865 3.49981 3.50527 3.52034 3.54037 Beta virt. eigenvalues -- 3.55445 3.56551 3.56846 3.58094 3.59823 Beta virt. eigenvalues -- 3.60060 3.60191 3.61622 3.62055 3.63786 Beta virt. eigenvalues -- 3.64067 3.66087 3.67381 3.67673 3.68460 Beta virt. eigenvalues -- 3.69289 3.71551 3.71883 3.72673 3.73775 Beta virt. eigenvalues -- 3.74599 3.75528 3.77544 3.77791 3.78744 Beta virt. eigenvalues -- 3.80074 3.80283 3.81679 3.82238 3.82603 Beta virt. eigenvalues -- 3.84100 3.85694 3.86032 3.89125 3.89804 Beta virt. eigenvalues -- 3.91481 3.92121 3.92959 3.93712 3.94912 Beta virt. eigenvalues -- 3.95169 3.96535 3.97931 3.99530 4.00921 Beta virt. eigenvalues -- 4.01447 4.03521 4.03606 4.04114 4.05478 Beta virt. eigenvalues -- 4.06438 4.08387 4.08681 4.09336 4.11252 Beta virt. eigenvalues -- 4.11650 4.11989 4.12943 4.13808 4.16489 Beta virt. eigenvalues -- 4.17962 4.18941 4.19685 4.21522 4.22366 Beta virt. eigenvalues -- 4.22907 4.24805 4.27781 4.28357 4.30651 Beta virt. eigenvalues -- 4.31139 4.32437 4.33236 4.33981 4.37767 Beta virt. eigenvalues -- 4.37850 4.39079 4.41106 4.41894 4.43009 Beta virt. eigenvalues -- 4.43339 4.45953 4.47929 4.48326 4.50821 Beta virt. eigenvalues -- 4.52505 4.53613 4.54010 4.54746 4.56605 Beta virt. eigenvalues -- 4.58189 4.59257 4.59471 4.60486 4.62576 Beta virt. eigenvalues -- 4.63076 4.64327 4.66009 4.68392 4.68533 Beta virt. eigenvalues -- 4.69212 4.70736 4.71461 4.72439 4.73510 Beta virt. eigenvalues -- 4.74131 4.76344 4.77767 4.79664 4.80263 Beta virt. eigenvalues -- 4.82256 4.83765 4.85129 4.85407 4.88068 Beta virt. eigenvalues -- 4.89118 4.90835 4.91980 4.92938 4.95063 Beta virt. eigenvalues -- 4.97114 4.99775 5.00555 5.01567 5.03618 Beta virt. eigenvalues -- 5.04541 5.05896 5.07740 5.08747 5.09686 Beta virt. eigenvalues -- 5.10953 5.11824 5.13183 5.14260 5.16262 Beta virt. eigenvalues -- 5.16927 5.17590 5.19091 5.21155 5.22847 Beta virt. eigenvalues -- 5.23883 5.24731 5.25362 5.26003 5.28077 Beta virt. eigenvalues -- 5.30832 5.32636 5.33220 5.34138 5.36364 Beta virt. eigenvalues -- 5.36545 5.39483 5.40459 5.43051 5.43896 Beta virt. eigenvalues -- 5.45411 5.47249 5.48525 5.50914 5.53350 Beta virt. eigenvalues -- 5.56038 5.58075 5.60441 5.61417 5.62581 Beta virt. eigenvalues -- 5.66106 5.68031 5.69309 5.78187 5.79582 Beta virt. eigenvalues -- 5.82517 5.84076 5.85555 5.87195 5.88219 Beta virt. eigenvalues -- 5.91747 5.93553 5.95434 5.96233 5.99150 Beta virt. eigenvalues -- 5.99736 6.01843 6.04102 6.06035 6.07999 Beta virt. eigenvalues -- 6.10875 6.12917 6.18365 6.26912 6.29308 Beta virt. eigenvalues -- 6.31168 6.32645 6.36216 6.38713 6.42155 Beta virt. eigenvalues -- 6.43867 6.50139 6.51922 6.54017 6.57005 Beta virt. eigenvalues -- 6.58770 6.59902 6.62886 6.64652 6.64838 Beta virt. eigenvalues -- 6.66395 6.68436 6.69665 6.72293 6.74180 Beta virt. eigenvalues -- 6.74873 6.77908 6.80363 6.82011 6.83183 Beta virt. eigenvalues -- 6.89769 6.90619 6.92203 6.93079 6.94162 Beta virt. eigenvalues -- 6.95991 6.98807 7.06011 7.07187 7.09438 Beta virt. eigenvalues -- 7.10465 7.15741 7.20638 7.21268 7.22332 Beta virt. eigenvalues -- 7.24717 7.31561 7.37327 7.42588 7.50072 Beta virt. eigenvalues -- 7.51349 7.52263 7.71052 7.82171 7.93125 Beta virt. eigenvalues -- 7.99505 8.09401 8.33515 8.38711 13.59841 Beta virt. eigenvalues -- 14.70729 15.44842 15.91283 17.35916 17.59819 Beta virt. eigenvalues -- 17.77429 18.10946 18.54850 19.56271 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.456540 0.340399 -0.032113 -0.028762 -0.033957 -0.094274 2 C 0.340399 7.103033 0.393253 0.571701 -0.878865 -0.093171 3 H -0.032113 0.393253 0.392280 -0.003930 -0.024474 0.011016 4 H -0.028762 0.571701 -0.003930 0.482080 -0.175455 0.010901 5 C -0.033957 -0.878865 -0.024474 -0.175455 6.780695 -0.492599 6 C -0.094274 -0.093171 0.011016 0.010901 -0.492599 6.692604 7 H 0.006857 0.066653 0.012762 0.001668 -0.187620 0.225630 8 H -0.003210 0.068147 0.006814 0.005548 -0.192888 0.427784 9 C -0.014187 -0.077919 -0.015554 0.009362 0.237928 -0.141943 10 H 0.006416 0.019989 -0.007488 0.004656 0.011888 -0.067645 11 C -0.004966 -0.007963 0.002646 -0.003881 0.001620 0.022926 12 H 0.004446 0.004190 0.000138 -0.001972 -0.012590 -0.017706 13 H -0.000401 -0.002004 0.000458 -0.000272 0.024035 -0.017091 14 H -0.001789 -0.002544 -0.000028 -0.000417 -0.016281 0.016046 15 C 0.028087 -0.193586 -0.046753 -0.058896 -0.569943 0.026659 16 H 0.003663 -0.027985 -0.009155 -0.005387 -0.011088 -0.029680 17 H 0.001649 0.002107 -0.005303 0.001086 -0.090406 -0.017843 18 H -0.002971 -0.020768 0.002462 -0.019054 -0.057335 -0.000773 19 O 0.029733 0.062078 -0.006442 0.033477 -0.304866 0.096126 20 O -0.004896 0.025710 0.000910 -0.002330 -0.112464 -0.015308 21 O 0.004380 0.011246 -0.000364 -0.000519 -0.038397 0.112760 22 O -0.002592 -0.011917 0.001834 -0.000562 0.027474 0.069496 23 H -0.000231 0.000328 -0.000220 0.000021 -0.001070 0.000861 7 8 9 10 11 12 1 H 0.006857 -0.003210 -0.014187 0.006416 -0.004966 0.004446 2 C 0.066653 0.068147 -0.077919 0.019989 -0.007963 0.004190 3 H 0.012762 0.006814 -0.015554 -0.007488 0.002646 0.000138 4 H 0.001668 0.005548 0.009362 0.004656 -0.003881 -0.001972 5 C -0.187620 -0.192888 0.237928 0.011888 0.001620 -0.012590 6 C 0.225630 0.427784 -0.141943 -0.067645 0.022926 -0.017706 7 H 0.968298 0.004520 -0.220292 0.029429 -0.049967 0.026410 8 H 0.004520 0.663064 -0.164711 -0.027413 0.000539 0.001057 9 C -0.220292 -0.164711 6.068218 0.318224 -0.176211 0.005491 10 H 0.029429 -0.027413 0.318224 0.637495 -0.111434 0.013346 11 C -0.049967 0.000539 -0.176211 -0.111434 6.128351 0.317766 12 H 0.026410 0.001057 0.005491 0.013346 0.317766 0.355412 13 H -0.029334 -0.000013 -0.034869 -0.009777 0.416691 -0.008697 14 H -0.012972 0.000991 -0.053734 -0.057007 0.464865 -0.037201 15 C -0.148708 -0.040659 0.029531 0.001571 -0.000072 -0.003023 16 H -0.008175 -0.016066 0.011741 0.000993 0.001821 -0.000120 17 H -0.040392 -0.006871 0.005962 0.000398 -0.001683 -0.000510 18 H -0.003668 0.002652 -0.002516 -0.001009 0.001454 0.000497 19 O -0.020464 0.003772 -0.001987 -0.001305 -0.013715 0.003653 20 O -0.009483 0.016855 -0.007102 -0.001314 0.008483 0.000205 21 O 0.049022 0.046268 -0.347417 -0.073243 0.032334 -0.002505 22 O -0.025298 -0.080080 -0.033011 -0.034694 -0.016138 0.001534 23 H -0.002696 0.004485 -0.004123 0.012631 0.004231 0.000424 13 14 15 16 17 18 1 H -0.000401 -0.001789 0.028087 0.003663 0.001649 -0.002971 2 C -0.002004 -0.002544 -0.193586 -0.027985 0.002107 -0.020768 3 H 0.000458 -0.000028 -0.046753 -0.009155 -0.005303 0.002462 4 H -0.000272 -0.000417 -0.058896 -0.005387 0.001086 -0.019054 5 C 0.024035 -0.016281 -0.569943 -0.011088 -0.090406 -0.057335 6 C -0.017091 0.016046 0.026659 -0.029680 -0.017843 -0.000773 7 H -0.029334 -0.012972 -0.148708 -0.008175 -0.040392 -0.003668 8 H -0.000013 0.000991 -0.040659 -0.016066 -0.006871 0.002652 9 C -0.034869 -0.053734 0.029531 0.011741 0.005962 -0.002516 10 H -0.009777 -0.057007 0.001571 0.000993 0.000398 -0.001009 11 C 0.416691 0.464865 -0.000072 0.001821 -0.001683 0.001454 12 H -0.008697 -0.037201 -0.003023 -0.000120 -0.000510 0.000497 13 H 0.383336 0.009076 0.001083 0.000190 -0.000295 0.000329 14 H 0.009076 0.475545 0.001924 0.000278 -0.000081 0.000121 15 C 0.001083 0.001924 7.117724 0.461460 0.483085 0.455089 16 H 0.000190 0.000278 0.461460 0.375535 0.006403 0.003848 17 H -0.000295 -0.000081 0.483085 0.006403 0.387343 -0.012867 18 H 0.000329 0.000121 0.455089 0.003848 -0.012867 0.407889 19 O -0.000536 0.000841 0.008404 -0.008657 0.020686 -0.031578 20 O 0.001500 0.004168 -0.004739 -0.003230 0.014343 0.005978 21 O 0.011223 0.036532 0.001757 -0.000089 -0.000210 0.000081 22 O -0.004464 -0.006575 -0.000052 -0.000310 0.000239 0.000351 23 H 0.000027 -0.000997 0.000447 0.000144 0.000082 0.000028 19 20 21 22 23 1 H 0.029733 -0.004896 0.004380 -0.002592 -0.000231 2 C 0.062078 0.025710 0.011246 -0.011917 0.000328 3 H -0.006442 0.000910 -0.000364 0.001834 -0.000220 4 H 0.033477 -0.002330 -0.000519 -0.000562 0.000021 5 C -0.304866 -0.112464 -0.038397 0.027474 -0.001070 6 C 0.096126 -0.015308 0.112760 0.069496 0.000861 7 H -0.020464 -0.009483 0.049022 -0.025298 -0.002696 8 H 0.003772 0.016855 0.046268 -0.080080 0.004485 9 C -0.001987 -0.007102 -0.347417 -0.033011 -0.004123 10 H -0.001305 -0.001314 -0.073243 -0.034694 0.012631 11 C -0.013715 0.008483 0.032334 -0.016138 0.004231 12 H 0.003653 0.000205 -0.002505 0.001534 0.000424 13 H -0.000536 0.001500 0.011223 -0.004464 0.000027 14 H 0.000841 0.004168 0.036532 -0.006575 -0.000997 15 C 0.008404 -0.004739 0.001757 -0.000052 0.000447 16 H -0.008657 -0.003230 -0.000089 -0.000310 0.000144 17 H 0.020686 0.014343 -0.000210 0.000239 0.000082 18 H -0.031578 0.005978 0.000081 0.000351 0.000028 19 O 8.743873 -0.281892 -0.000026 0.000059 0.000078 20 O -0.281892 8.798270 0.000690 -0.000829 -0.000015 21 O -0.000026 0.000690 8.837244 -0.137385 0.033704 22 O 0.000059 -0.000829 -0.137385 8.395218 0.164387 23 H 0.000078 -0.000015 0.033704 0.164387 0.620070 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.002907 -0.010877 0.003797 -0.007056 0.012857 -0.000155 2 C -0.010877 0.037036 -0.005365 0.016890 -0.042101 -0.012287 3 H 0.003797 -0.005365 -0.002305 -0.001073 0.005380 -0.001714 4 H -0.007056 0.016890 -0.001073 0.013457 -0.027399 -0.001524 5 C 0.012857 -0.042101 0.005380 -0.027399 -0.005575 0.050938 6 C -0.000155 -0.012287 -0.001714 -0.001524 0.050938 0.013747 7 H 0.000637 -0.008164 -0.000230 -0.001192 0.026728 -0.008237 8 H -0.003025 0.016473 -0.000751 0.003407 -0.038200 -0.023196 9 C 0.000917 -0.005530 0.001176 -0.001419 0.003127 0.000409 10 H -0.000014 -0.001685 0.000422 -0.000260 0.004573 0.000051 11 C -0.000004 0.002651 -0.000054 -0.000022 -0.006864 0.006078 12 H 0.000165 -0.002471 0.000015 -0.000239 0.006754 -0.003476 13 H -0.000117 0.000000 -0.000003 0.000036 0.000520 -0.000447 14 H 0.000355 0.001810 0.000010 0.000039 -0.003139 0.001120 15 C -0.000130 0.008013 -0.000373 0.003217 -0.014882 0.005551 16 H 0.000460 -0.007972 0.000037 -0.002329 0.012997 0.001897 17 H -0.000206 0.005892 0.000075 0.001358 -0.009712 -0.000399 18 H -0.000239 0.002957 -0.000055 0.001476 -0.006840 0.000070 19 O 0.000293 0.009766 0.000979 0.005120 0.008934 -0.016871 20 O -0.000469 -0.000224 -0.000083 -0.000394 0.020757 -0.004090 21 O -0.000002 0.000458 0.000055 0.000015 -0.001578 -0.000226 22 O 0.000021 -0.000083 -0.000003 -0.000004 -0.000723 0.001886 23 H -0.000001 0.000027 -0.000001 0.000005 0.000014 -0.000031 7 8 9 10 11 12 1 H 0.000637 -0.003025 0.000917 -0.000014 -0.000004 0.000165 2 C -0.008164 0.016473 -0.005530 -0.001685 0.002651 -0.002471 3 H -0.000230 -0.000751 0.001176 0.000422 -0.000054 0.000015 4 H -0.001192 0.003407 -0.001419 -0.000260 -0.000022 -0.000239 5 C 0.026728 -0.038200 0.003127 0.004573 -0.006864 0.006754 6 C -0.008237 -0.023196 0.000409 0.000051 0.006078 -0.003476 7 H 0.013399 -0.033707 0.008337 0.002235 -0.001051 0.001650 8 H -0.033707 0.089331 -0.018588 -0.005636 0.001464 -0.002705 9 C 0.008337 -0.018588 0.012938 0.002335 -0.004417 0.005207 10 H 0.002235 -0.005636 0.002335 -0.000543 -0.000425 0.001269 11 C -0.001051 0.001464 -0.004417 -0.000425 0.016990 -0.004413 12 H 0.001650 -0.002705 0.005207 0.001269 -0.004413 0.006830 13 H -0.000364 0.000296 0.002011 -0.000251 -0.003201 0.001110 14 H -0.002065 0.002234 -0.006916 -0.002204 0.000226 -0.010458 15 C 0.000431 0.011224 -0.002396 -0.000214 0.000750 -0.000688 16 H 0.001869 -0.006790 0.000244 -0.000011 0.000188 -0.000005 17 H -0.003314 0.006739 -0.000548 -0.000079 -0.000175 -0.000125 18 H -0.000241 0.001068 -0.000129 0.000011 -0.000079 -0.000048 19 O 0.008491 -0.008732 0.004592 0.000697 -0.005131 0.007205 20 O -0.008506 0.006531 -0.001660 -0.000800 0.003734 -0.007948 21 O -0.000585 0.002741 -0.001512 -0.000420 0.000401 0.000032 22 O 0.001032 -0.002599 0.000916 0.000993 -0.000205 0.000180 23 H -0.000047 0.000284 -0.000211 -0.000140 0.000021 -0.000011 13 14 15 16 17 18 1 H -0.000117 0.000355 -0.000130 0.000460 -0.000206 -0.000239 2 C 0.000000 0.001810 0.008013 -0.007972 0.005892 0.002957 3 H -0.000003 0.000010 -0.000373 0.000037 0.000075 -0.000055 4 H 0.000036 0.000039 0.003217 -0.002329 0.001358 0.001476 5 C 0.000520 -0.003139 -0.014882 0.012997 -0.009712 -0.006840 6 C -0.000447 0.001120 0.005551 0.001897 -0.000399 0.000070 7 H -0.000364 -0.002065 0.000431 0.001869 -0.003314 -0.000241 8 H 0.000296 0.002234 0.011224 -0.006790 0.006739 0.001068 9 C 0.002011 -0.006916 -0.002396 0.000244 -0.000548 -0.000129 10 H -0.000251 -0.002204 -0.000214 -0.000011 -0.000079 0.000011 11 C -0.003201 0.000226 0.000750 0.000188 -0.000175 -0.000079 12 H 0.001110 -0.010458 -0.000688 -0.000005 -0.000125 -0.000048 13 H -0.004829 -0.001223 -0.000035 -0.000046 0.000088 0.000000 14 H -0.001223 0.019690 0.000782 0.000052 0.000060 0.000030 15 C -0.000035 0.000782 0.007515 0.000401 -0.001344 0.001385 16 H -0.000046 0.000052 0.000401 0.003776 -0.003049 -0.002122 17 H 0.000088 0.000060 -0.001344 -0.003049 0.004054 0.000762 18 H 0.000000 0.000030 0.001385 -0.002122 0.000762 0.001064 19 O -0.000856 -0.003965 -0.014801 -0.001524 0.002502 0.001840 20 O 0.001769 0.003514 -0.005464 0.002029 -0.006660 -0.001198 21 O 0.000004 0.000091 0.000153 -0.000009 0.000045 0.000005 22 O 0.000070 -0.000445 -0.000366 0.000055 -0.000092 -0.000018 23 H -0.000011 0.000037 0.000049 -0.000007 0.000012 0.000003 19 20 21 22 23 1 H 0.000293 -0.000469 -0.000002 0.000021 -0.000001 2 C 0.009766 -0.000224 0.000458 -0.000083 0.000027 3 H 0.000979 -0.000083 0.000055 -0.000003 -0.000001 4 H 0.005120 -0.000394 0.000015 -0.000004 0.000005 5 C 0.008934 0.020757 -0.001578 -0.000723 0.000014 6 C -0.016871 -0.004090 -0.000226 0.001886 -0.000031 7 H 0.008491 -0.008506 -0.000585 0.001032 -0.000047 8 H -0.008732 0.006531 0.002741 -0.002599 0.000284 9 C 0.004592 -0.001660 -0.001512 0.000916 -0.000211 10 H 0.000697 -0.000800 -0.000420 0.000993 -0.000140 11 C -0.005131 0.003734 0.000401 -0.000205 0.000021 12 H 0.007205 -0.007948 0.000032 0.000180 -0.000011 13 H -0.000856 0.001769 0.000004 0.000070 -0.000011 14 H -0.003965 0.003514 0.000091 -0.000445 0.000037 15 C -0.014801 -0.005464 0.000153 -0.000366 0.000049 16 H -0.001524 0.002029 -0.000009 0.000055 -0.000007 17 H 0.002502 -0.006660 0.000045 -0.000092 0.000012 18 H 0.001840 -0.001198 0.000005 -0.000018 0.000003 19 O 0.457902 -0.171038 0.000183 0.000216 -0.000017 20 O -0.171038 0.883797 0.000007 -0.000063 0.000001 21 O 0.000183 0.000007 0.000896 -0.000262 0.000034 22 O 0.000216 -0.000063 -0.000262 -0.000003 -0.000083 23 H -0.000017 0.000001 0.000034 -0.000083 0.000054 Mulliken charges and spin densities: 1 2 1 H 0.342179 0.000115 2 C -1.352114 0.005215 3 H 0.327250 -0.000063 4 H 0.180937 0.002109 5 C 2.116656 -0.003434 6 C -0.724776 0.009096 7 H 0.367822 -0.002896 8 H 0.279412 -0.002138 9 C 0.609117 -0.001114 10 H 0.335294 -0.000096 11 C -1.017698 0.006462 12 H 0.349753 -0.002170 13 H 0.259805 -0.005479 14 H 0.179239 -0.000364 15 C -1.550389 -0.001222 16 H 0.253866 0.000142 17 H 0.253081 -0.004116 18 H 0.271760 -0.000300 19 O -0.331314 0.285785 20 O -0.433511 0.713542 21 O -0.577087 0.000528 22 O -0.306685 0.000417 23 H 0.167402 -0.000016 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.501747 0.007375 5 C 2.116656 -0.003434 6 C -0.077542 0.004062 9 C 0.944411 -0.001210 11 C -0.228901 -0.001552 15 C -0.771682 -0.005496 19 O -0.331314 0.285785 20 O -0.433511 0.713542 21 O -0.577087 0.000528 22 O -0.139283 0.000401 Electronic spatial extent (au): = 1736.3167 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2421 Y= -2.5003 Z= -0.0061 Tot= 2.5120 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0946 YY= -61.3323 ZZ= -58.5611 XY= 3.9939 XZ= -4.6762 YZ= 3.1463 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.0986 YY= 0.6637 ZZ= 3.4349 XY= 3.9939 XZ= -4.6762 YZ= 3.1463 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.9463 YYY= -1.9739 ZZZ= -5.1261 XYY= 11.4077 XXY= -18.5411 XXZ= -13.8793 XZZ= 9.5990 YZZ= -2.4593 YYZ= -2.7120 XYZ= 7.5711 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1275.0836 YYYY= -558.8724 ZZZZ= -297.9416 XXXY= -38.4709 XXXZ= -69.5199 YYYX= -20.7617 YYYZ= 5.3495 ZZZX= -11.5442 ZZZY= 1.3460 XXYY= -308.4778 XXZZ= -241.3321 YYZZ= -140.2888 XXYZ= 33.5371 YYXZ= -15.4701 ZZXY= -16.0762 N-N= 5.970107835627D+02 E-N=-2.451761187881D+03 KE= 5.337112720215D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00012 -0.54299 -0.19375 -0.18112 2 C(13) -0.00105 -1.17873 -0.42060 -0.39318 3 H(1) -0.00046 -2.07820 -0.74155 -0.69321 4 H(1) -0.00005 -0.22486 -0.08024 -0.07501 5 C(13) -0.00908 -10.20604 -3.64177 -3.40437 6 C(13) 0.00274 3.08300 1.10009 1.02838 7 H(1) -0.00020 -0.88340 -0.31522 -0.29467 8 H(1) -0.00036 -1.61702 -0.57699 -0.53938 9 C(13) -0.00035 -0.38928 -0.13890 -0.12985 10 H(1) 0.00012 0.54421 0.19419 0.18153 11 C(13) -0.00032 -0.35595 -0.12701 -0.11873 12 H(1) -0.00005 -0.20694 -0.07384 -0.06903 13 H(1) 0.00013 0.59243 0.21139 0.19761 14 H(1) -0.00009 -0.41398 -0.14772 -0.13809 15 C(13) 0.00222 2.49647 0.89080 0.83273 16 H(1) -0.00042 -1.88803 -0.67370 -0.62978 17 H(1) -0.00007 -0.32080 -0.11447 -0.10701 18 H(1) -0.00023 -1.04819 -0.37402 -0.34964 19 O(17) 0.04002 -24.25841 -8.65600 -8.09173 20 O(17) 0.03900 -23.64050 -8.43552 -7.88562 21 O(17) 0.00037 -0.22620 -0.08071 -0.07545 22 O(17) 0.00002 -0.01341 -0.00478 -0.00447 23 H(1) 0.00000 0.00647 0.00231 0.00216 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.002247 -0.001221 0.003468 2 Atom -0.002726 0.003610 -0.000885 3 Atom -0.001401 0.002331 -0.000930 4 Atom -0.004157 0.002937 0.001220 5 Atom -0.002836 0.009022 -0.006187 6 Atom 0.009500 -0.007445 -0.002055 7 Atom 0.006562 -0.002692 -0.003869 8 Atom 0.000756 0.002224 -0.002979 9 Atom 0.005506 -0.002461 -0.003044 10 Atom 0.002758 -0.001666 -0.001092 11 Atom 0.005603 -0.003797 -0.001806 12 Atom 0.005489 -0.003772 -0.001717 13 Atom 0.006807 -0.002896 -0.003911 14 Atom 0.002603 -0.001492 -0.001111 15 Atom -0.010192 0.008734 0.001458 16 Atom -0.003091 0.005813 -0.002722 17 Atom -0.008103 0.009592 -0.001489 18 Atom -0.002643 0.008034 -0.005391 19 Atom 1.150283 -0.311958 -0.838325 20 Atom 2.143523 -0.656065 -1.487458 21 Atom 0.004382 -0.001936 -0.002446 22 Atom 0.001259 -0.000500 -0.000759 23 Atom 0.000974 -0.000293 -0.000681 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002529 0.004132 -0.005245 2 Atom -0.002809 0.002876 -0.005908 3 Atom -0.001869 0.001180 -0.002650 4 Atom 0.000555 -0.000413 -0.006231 5 Atom -0.007813 0.000757 -0.001949 6 Atom -0.005802 -0.014047 -0.001460 7 Atom -0.009383 -0.006288 0.002841 8 Atom -0.004399 -0.001150 0.000791 9 Atom -0.002484 0.001530 -0.000605 10 Atom -0.001952 0.002383 -0.000905 11 Atom 0.002946 0.001917 -0.000362 12 Atom 0.005889 0.007420 0.002803 13 Atom 0.003632 0.000387 -0.000303 14 Atom 0.001252 0.001602 0.000357 15 Atom 0.003975 0.007617 0.010925 16 Atom -0.001269 0.000214 0.001267 17 Atom 0.000160 0.000189 0.008089 18 Atom 0.006050 0.000338 0.000687 19 Atom 0.926481 0.176124 0.110651 20 Atom 1.757698 0.333631 0.181194 21 Atom -0.000312 0.000575 0.000122 22 Atom -0.001211 -0.000005 -0.000127 23 Atom -0.000827 -0.000206 0.000103 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0047 -2.488 -0.888 -0.830 -0.3096 0.7196 0.6215 1 H(1) Bbb -0.0043 -2.293 -0.818 -0.765 0.8642 0.4856 -0.1318 Bcc 0.0090 4.781 1.706 1.595 0.3967 -0.4963 0.7722 Baa -0.0054 -0.721 -0.257 -0.240 -0.4656 0.3801 0.7992 2 C(13) Bbb -0.0036 -0.489 -0.174 -0.163 0.8253 0.5125 0.2370 Bcc 0.0090 1.210 0.432 0.403 -0.3195 0.7699 -0.5524 Baa -0.0025 -1.313 -0.468 -0.438 -0.3838 0.3278 0.8633 3 H(1) Bbb -0.0022 -1.153 -0.411 -0.385 0.8569 0.4749 0.2006 Bcc 0.0046 2.466 0.880 0.822 -0.3442 0.8167 -0.4631 Baa -0.0043 -2.271 -0.811 -0.758 0.6485 -0.5263 -0.5499 4 H(1) Bbb -0.0041 -2.214 -0.790 -0.738 0.7592 0.3952 0.5171 Bcc 0.0084 4.485 1.600 1.496 0.0548 0.7528 -0.6559 Baa -0.0068 -0.913 -0.326 -0.305 0.7884 0.4419 0.4280 5 C(13) Bbb -0.0063 -0.848 -0.303 -0.283 -0.4288 -0.1043 0.8974 Bcc 0.0131 1.761 0.628 0.588 -0.4412 0.8910 -0.1072 Baa -0.0145 -1.943 -0.693 -0.648 0.5155 0.5599 0.6487 6 C(13) Bbb -0.0050 -0.677 -0.241 -0.226 -0.2004 0.8148 -0.5440 Bcc 0.0195 2.620 0.935 0.874 0.8331 -0.1504 -0.5322 Baa -0.0088 -4.709 -1.680 -1.571 0.5843 0.7493 0.3117 7 H(1) Bbb -0.0061 -3.237 -1.155 -1.080 0.1059 -0.4512 0.8861 Bcc 0.0149 7.947 2.836 2.651 0.8046 -0.4847 -0.3430 Baa -0.0035 -1.841 -0.657 -0.614 0.5324 0.3025 0.7906 8 H(1) Bbb -0.0027 -1.439 -0.513 -0.480 -0.5496 -0.5869 0.5946 Bcc 0.0061 3.280 1.171 1.094 -0.6438 0.7511 0.1462 Baa -0.0034 -0.460 -0.164 -0.153 0.0100 0.5502 0.8350 9 C(13) Bbb -0.0031 -0.412 -0.147 -0.138 0.3218 0.7889 -0.5236 Bcc 0.0065 0.872 0.311 0.291 0.9468 -0.2739 0.1692 Baa -0.0024 -1.283 -0.458 -0.428 0.3467 0.9378 0.0171 10 H(1) Bbb -0.0022 -1.188 -0.424 -0.396 -0.3871 0.1264 0.9133 Bcc 0.0046 2.471 0.882 0.824 0.8544 -0.3233 0.4069 Baa -0.0049 -0.660 -0.235 -0.220 -0.3071 0.9048 0.2948 11 C(13) Bbb -0.0019 -0.254 -0.091 -0.085 -0.1053 -0.3402 0.9344 Bcc 0.0068 0.913 0.326 0.305 0.9458 0.2560 0.1998 Baa -0.0070 -3.757 -1.341 -1.253 -0.5892 0.6513 0.4782 12 H(1) Bbb -0.0056 -3.013 -1.075 -1.005 -0.1381 -0.6643 0.7346 Bcc 0.0127 6.770 2.416 2.258 0.7961 0.3668 0.4814 Baa -0.0044 -2.364 -0.844 -0.789 -0.2600 0.7380 0.6227 13 H(1) Bbb -0.0036 -1.916 -0.684 -0.639 0.1793 -0.5968 0.7821 Bcc 0.0080 4.280 1.527 1.428 0.9488 0.3150 0.0228 Baa -0.0019 -1.004 -0.358 -0.335 -0.3724 0.8461 0.3814 14 H(1) Bbb -0.0017 -0.881 -0.314 -0.294 -0.1862 -0.4707 0.8624 Bcc 0.0035 1.886 0.673 0.629 0.9092 0.2501 0.3328 Baa -0.0141 -1.887 -0.673 -0.629 0.8713 0.0801 -0.4841 15 C(13) Bbb -0.0046 -0.622 -0.222 -0.208 -0.4151 0.6465 -0.6401 Bcc 0.0187 2.509 0.895 0.837 0.2617 0.7587 0.5965 Baa -0.0035 -1.872 -0.668 -0.624 0.8314 0.1845 -0.5241 16 H(1) Bbb -0.0027 -1.415 -0.505 -0.472 0.5398 -0.0449 0.8406 Bcc 0.0062 3.286 1.173 1.096 -0.1315 0.9818 0.1369 Baa -0.0081 -4.327 -1.544 -1.443 0.9992 0.0091 -0.0396 17 H(1) Bbb -0.0057 -3.067 -1.095 -1.023 0.0393 -0.4664 0.8837 Bcc 0.0139 7.394 2.638 2.466 0.0105 0.8845 0.4664 Baa -0.0054 -2.901 -1.035 -0.968 -0.3584 0.1137 0.9266 18 H(1) Bbb -0.0054 -2.861 -1.021 -0.954 0.8383 -0.3977 0.3730 Bcc 0.0108 5.763 2.056 1.922 0.4109 0.9104 0.0472 Baa -0.8609 62.293 22.228 20.779 0.0231 -0.2349 0.9718 19 O(17) Bbb -0.7559 54.697 19.517 18.245 -0.4428 0.8691 0.2206 Bcc 1.6168 -116.990 -41.745 -39.024 0.8963 0.4354 0.0839 Baa -1.5313 110.803 39.537 36.960 0.1743 -0.5228 0.8345 20 O(17) Bbb -1.4913 107.910 38.505 35.995 -0.4051 0.7343 0.5447 Bcc 3.0226 -218.713 -78.042 -72.955 0.8975 0.4330 0.0838 Baa -0.0025 0.183 0.065 0.061 -0.0914 -0.2460 0.9650 21 O(17) Bbb -0.0019 0.138 0.049 0.046 0.0253 0.9681 0.2492 Bcc 0.0044 -0.322 -0.115 -0.107 0.9955 -0.0471 0.0822 Baa -0.0012 0.083 0.030 0.028 0.4311 0.8566 0.2835 22 O(17) Bbb -0.0007 0.053 0.019 0.018 -0.1463 -0.2437 0.9588 Bcc 0.0019 -0.136 -0.048 -0.045 0.8904 -0.4548 0.0203 Baa -0.0007 -0.377 -0.135 -0.126 -0.0223 -0.2845 0.9584 23 H(1) Bbb -0.0007 -0.374 -0.133 -0.125 0.4529 0.8517 0.2634 Bcc 0.0014 0.751 0.268 0.250 0.8913 -0.4400 -0.1098 --------------------------------------------------------------------------------- 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 -0.001260646 -0.001667013 -0.002919231 2 6 0.000285539 0.000047559 -0.001076099 3 1 -0.001689598 0.003382506 -0.000712871 4 1 0.003368581 0.000806526 -0.001800668 5 6 -0.002036002 0.005196481 -0.000085499 6 6 -0.000334502 0.000115547 0.001075742 7 1 0.000146647 -0.001386676 0.003072941 8 1 -0.001309432 0.003026294 0.001033056 9 6 0.003986026 0.000155563 -0.002895528 10 1 -0.001001780 0.001214032 -0.002673540 11 6 -0.000433827 -0.001414029 -0.000079404 12 1 0.002786465 -0.001416970 -0.001749462 13 1 -0.000048323 -0.002372024 0.002958668 14 1 -0.003043035 -0.001917266 -0.001934188 15 6 0.000895727 0.000295553 0.000849728 16 1 -0.000801257 0.003720116 0.000593572 17 1 0.000660699 -0.000983190 0.003500539 18 1 0.003730127 0.000501333 -0.000942153 19 8 0.000467530 0.002538271 -0.017504533 20 8 0.004283809 -0.011474970 0.017547596 21 8 -0.003136559 -0.015056778 0.004802985 22 8 -0.000125095 0.014853867 -0.011414967 23 1 -0.005391096 0.001835269 0.010353315 ------------------------------------------------------------------- Cartesian Forces: Max 0.017547596 RMS 0.005030791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021337359 RMS 0.003758513 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 --- 0.00261 0.00267 0.00319 0.00376 0.00394 Eigenvalues --- 0.00410 0.00426 0.01161 0.02978 0.03814 Eigenvalues --- 0.03820 0.04689 0.04904 0.05503 0.05578 Eigenvalues --- 0.05630 0.05684 0.05692 0.05709 0.06019 Eigenvalues --- 0.06905 0.07982 0.09188 0.12818 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16039 Eigenvalues --- 0.16854 0.16966 0.19335 0.22064 0.25000 Eigenvalues --- 0.25000 0.28681 0.28723 0.29470 0.29598 Eigenvalues --- 0.29711 0.31983 0.33998 0.34064 0.34131 Eigenvalues --- 0.34172 0.34184 0.34198 0.34205 0.34247 Eigenvalues --- 0.34290 0.34340 0.34410 0.34424 0.36258 Eigenvalues --- 0.39564 0.52654 0.62012 RFO step: Lambda=-4.31498286D-03 EMin= 2.60995832D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04956592 RMS(Int)= 0.00109711 Iteration 2 RMS(Cart)= 0.00126640 RMS(Int)= 0.00001575 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00001575 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06759 -0.00347 0.00000 -0.00997 -0.00997 2.05763 R2 2.06997 -0.00379 0.00000 -0.01093 -0.01093 2.05904 R3 2.06915 -0.00386 0.00000 -0.01113 -0.01113 2.05803 R4 2.88772 -0.00698 0.00000 -0.02326 -0.02326 2.86446 R5 2.90673 -0.00848 0.00000 -0.02912 -0.02912 2.87760 R6 2.89034 -0.00696 0.00000 -0.02326 -0.02326 2.86707 R7 2.84175 -0.01003 0.00000 -0.03096 -0.03096 2.81079 R8 2.07222 -0.00335 0.00000 -0.00971 -0.00971 2.06252 R9 2.07109 -0.00344 0.00000 -0.00996 -0.00996 2.06114 R10 2.90584 -0.00783 0.00000 -0.02685 -0.02685 2.87899 R11 2.07333 -0.00301 0.00000 -0.00874 -0.00874 2.06459 R12 2.88543 -0.00706 0.00000 -0.02342 -0.02342 2.86201 R13 2.72150 -0.00953 0.00000 -0.02382 -0.02382 2.69768 R14 2.06621 -0.00352 0.00000 -0.01009 -0.01009 2.05612 R15 2.07040 -0.00370 0.00000 -0.01070 -0.01070 2.05970 R16 2.06844 -0.00406 0.00000 -0.01169 -0.01169 2.05675 R17 2.07021 -0.00379 0.00000 -0.01096 -0.01096 2.05925 R18 2.06643 -0.00363 0.00000 -0.01041 -0.01041 2.05602 R19 2.06986 -0.00383 0.00000 -0.01106 -0.01106 2.05879 R20 2.49383 -0.02134 0.00000 -0.03417 -0.03417 2.45966 R21 2.76980 -0.01757 0.00000 -0.04790 -0.04790 2.72190 R22 1.83978 -0.01180 0.00000 -0.02223 -0.02223 1.81756 A1 1.88891 0.00076 0.00000 0.00343 0.00341 1.89231 A2 1.88569 0.00085 0.00000 0.00551 0.00550 1.89119 A3 1.95134 -0.00108 0.00000 -0.00699 -0.00701 1.94433 A4 1.89210 0.00066 0.00000 0.00485 0.00485 1.89695 A5 1.91540 -0.00065 0.00000 -0.00418 -0.00420 1.91120 A6 1.92891 -0.00043 0.00000 -0.00202 -0.00203 1.92688 A7 1.99793 -0.00065 0.00000 -0.00661 -0.00661 1.99133 A8 1.94994 0.00052 0.00000 0.00388 0.00387 1.95381 A9 1.78702 0.00015 0.00000 0.00212 0.00209 1.78911 A10 1.93299 -0.00005 0.00000 -0.00129 -0.00128 1.93171 A11 1.91081 -0.00007 0.00000 -0.00201 -0.00200 1.90880 A12 1.87571 0.00016 0.00000 0.00477 0.00476 1.88046 A13 1.88795 0.00079 0.00000 -0.00033 -0.00037 1.88758 A14 1.85812 0.00109 0.00000 0.00538 0.00540 1.86352 A15 2.06532 -0.00356 0.00000 -0.01781 -0.01784 2.04749 A16 1.87165 -0.00032 0.00000 0.00599 0.00596 1.87761 A17 1.90426 0.00123 0.00000 0.00374 0.00366 1.90792 A18 1.86763 0.00097 0.00000 0.00524 0.00524 1.87288 A19 1.93376 0.00048 0.00000 -0.00124 -0.00127 1.93249 A20 2.01216 -0.00188 0.00000 -0.01204 -0.01206 2.00011 A21 1.91545 -0.00030 0.00000 -0.00220 -0.00217 1.91328 A22 1.91781 0.00039 0.00000 0.00096 0.00089 1.91870 A23 1.86409 0.00006 0.00000 0.00877 0.00875 1.87284 A24 1.81141 0.00142 0.00000 0.00786 0.00783 1.81924 A25 1.92483 -0.00078 0.00000 -0.00539 -0.00541 1.91942 A26 1.93523 -0.00088 0.00000 -0.00551 -0.00552 1.92971 A27 1.92194 -0.00022 0.00000 -0.00053 -0.00053 1.92141 A28 1.88312 0.00066 0.00000 0.00246 0.00243 1.88555 A29 1.89994 0.00055 0.00000 0.00367 0.00367 1.90361 A30 1.89790 0.00072 0.00000 0.00566 0.00566 1.90356 A31 1.91468 -0.00071 0.00000 -0.00453 -0.00454 1.91014 A32 1.93571 -0.00071 0.00000 -0.00449 -0.00450 1.93121 A33 1.92882 -0.00055 0.00000 -0.00297 -0.00297 1.92585 A34 1.89650 0.00065 0.00000 0.00327 0.00326 1.89976 A35 1.89102 0.00067 0.00000 0.00439 0.00438 1.89540 A36 1.89620 0.00071 0.00000 0.00472 0.00471 1.90091 A37 1.98030 -0.00395 0.00000 -0.01554 -0.01554 1.96476 A38 1.86755 -0.00261 0.00000 -0.01028 -0.01028 1.85727 A39 1.73611 -0.00057 0.00000 -0.00347 -0.00347 1.73264 D1 1.12256 -0.00011 0.00000 0.00074 0.00075 1.12330 D2 -2.94581 -0.00028 0.00000 -0.00322 -0.00322 -2.94904 D3 -0.94335 0.00021 0.00000 0.00509 0.00510 -0.93826 D4 -0.97357 0.00007 0.00000 0.00376 0.00375 -0.96981 D5 1.24125 -0.00010 0.00000 -0.00021 -0.00022 1.24103 D6 -3.03948 0.00039 0.00000 0.00811 0.00810 -3.03138 D7 -3.05942 -0.00005 0.00000 0.00167 0.00167 -3.05775 D8 -0.84460 -0.00023 0.00000 -0.00229 -0.00230 -0.84690 D9 1.15785 0.00026 0.00000 0.00602 0.00602 1.16388 D10 -2.98052 0.00053 0.00000 0.02095 0.02094 -2.95958 D11 1.29598 -0.00003 0.00000 0.01149 0.01149 1.30747 D12 -0.80519 0.00017 0.00000 0.01205 0.01207 -0.79312 D13 1.07915 0.00040 0.00000 0.02218 0.02216 1.10132 D14 -0.92753 -0.00015 0.00000 0.01272 0.01271 -0.91482 D15 -3.02870 0.00005 0.00000 0.01328 0.01330 -3.01540 D16 -0.98612 0.00028 0.00000 0.01835 0.01834 -0.96778 D17 -2.99280 -0.00028 0.00000 0.00889 0.00889 -2.98391 D18 1.18921 -0.00008 0.00000 0.00945 0.00947 1.19869 D19 -1.08532 0.00030 0.00000 0.00516 0.00517 -1.08016 D20 3.10273 0.00041 0.00000 0.00687 0.00687 3.10960 D21 0.99869 0.00035 0.00000 0.00587 0.00588 1.00457 D22 1.16425 -0.00020 0.00000 -0.00165 -0.00165 1.16260 D23 -0.93088 -0.00010 0.00000 0.00006 0.00005 -0.93083 D24 -3.03492 -0.00016 0.00000 -0.00094 -0.00094 -3.03586 D25 -3.03245 -0.00022 0.00000 -0.00191 -0.00191 -3.03436 D26 1.15560 -0.00011 0.00000 -0.00020 -0.00020 1.15540 D27 -0.94844 -0.00017 0.00000 -0.00119 -0.00120 -0.94964 D28 -3.07979 -0.00075 0.00000 -0.04156 -0.04157 -3.12135 D29 1.07683 -0.00004 0.00000 -0.03408 -0.03408 1.04275 D30 -1.02376 -0.00003 0.00000 -0.03421 -0.03421 -1.05797 D31 0.88672 0.00006 0.00000 0.02072 0.02072 0.90744 D32 -1.30500 0.00063 0.00000 0.03015 0.03015 -1.27485 D33 2.94105 0.00024 0.00000 0.02938 0.02936 2.97041 D34 3.05401 -0.00054 0.00000 0.00960 0.00960 3.06362 D35 0.86230 0.00002 0.00000 0.01904 0.01903 0.88133 D36 -1.17484 -0.00037 0.00000 0.01826 0.01824 -1.15660 D37 -1.20955 0.00022 0.00000 0.02131 0.02133 -1.18822 D38 2.88192 0.00079 0.00000 0.03074 0.03076 2.91267 D39 0.84478 0.00040 0.00000 0.02997 0.02997 0.87475 D40 1.10639 -0.00008 0.00000 0.00043 0.00045 1.10684 D41 -0.97834 0.00016 0.00000 0.00437 0.00438 -0.97396 D42 -3.07964 -0.00003 0.00000 0.00121 0.00123 -3.07841 D43 -1.09352 0.00042 0.00000 0.01083 0.01084 -1.08268 D44 3.10494 0.00066 0.00000 0.01478 0.01477 3.11971 D45 1.00364 0.00047 0.00000 0.01161 0.01162 1.01525 D46 -3.08161 -0.00053 0.00000 -0.00360 -0.00361 -3.08521 D47 1.11685 -0.00029 0.00000 0.00035 0.00033 1.11718 D48 -0.98445 -0.00048 0.00000 -0.00281 -0.00283 -0.98728 D49 -1.23990 -0.00058 0.00000 0.00079 0.00078 -1.23911 D50 0.85735 -0.00014 0.00000 0.00324 0.00322 0.86057 D51 2.88364 0.00097 0.00000 0.01161 0.01164 2.89528 D52 2.47048 -0.00099 0.00000 -0.11574 -0.11574 2.35473 Item Value Threshold Converged? Maximum Force 0.021337 0.000450 NO RMS Force 0.003759 0.000300 NO Maximum Displacement 0.244222 0.001800 NO RMS Displacement 0.049372 0.001200 NO Predicted change in Energy=-2.237859D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.655815 -0.322750 2.198873 2 6 0 -1.138992 -1.030551 1.527197 3 1 0 -0.584028 -1.967738 1.557398 4 1 0 -2.149924 -1.211829 1.889426 5 6 0 -1.173117 -0.508218 0.104638 6 6 0 0.201543 -0.334666 -0.527021 7 1 0 0.078928 0.213269 -1.462953 8 1 0 0.562374 -1.333643 -0.774984 9 6 0 1.277467 0.339918 0.314618 10 1 0 1.364175 -0.143107 1.290732 11 6 0 1.095462 1.832986 0.491700 12 1 0 0.174508 2.033259 1.035380 13 1 0 1.029935 2.328238 -0.477021 14 1 0 1.933978 2.248491 1.047419 15 6 0 -2.069966 -1.347317 -0.786112 16 1 0 -1.683084 -2.364865 -0.834921 17 1 0 -2.104446 -0.935724 -1.792660 18 1 0 -3.081511 -1.379155 -0.382749 19 8 0 -1.813563 0.824504 0.266077 20 8 0 -1.963494 1.447307 -0.866967 21 8 0 2.542591 0.215094 -0.334830 22 8 0 2.920502 -1.170622 -0.226975 23 1 0 3.217281 -1.321022 -1.129404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088848 0.000000 3 H 1.767096 1.089595 0.000000 4 H 1.765950 1.089062 1.770218 0.000000 5 C 2.165137 1.515807 2.141900 2.152833 0.000000 6 C 2.857569 2.549725 2.762037 3.483967 1.522761 7 H 3.773080 3.459973 3.784022 4.270496 2.132018 8 H 3.368934 2.878637 2.675130 3.804009 2.113526 9 C 2.779770 3.031139 3.214800 4.078596 2.601689 10 H 2.222015 2.666330 2.682514 3.721490 2.824531 11 C 3.260154 3.776887 4.289743 4.664447 3.282910 12 H 2.755709 3.369584 4.105588 4.082031 3.023488 13 H 4.126729 4.472426 5.019875 5.314475 3.638302 14 H 3.826768 4.519452 4.937309 5.418583 4.259380 15 C 3.458279 2.513653 2.843408 2.680159 1.517189 16 H 3.798608 2.766954 2.662485 2.994913 2.142424 17 H 4.290291 3.458691 3.820944 3.692703 2.156357 18 H 3.696588 2.746415 3.216834 2.461429 2.153612 19 O 2.528295 2.342371 3.312987 2.625844 1.487408 20 O 3.773924 3.542825 4.409423 3.834510 2.322238 21 O 4.115669 4.309620 4.256880 5.385455 3.810879 22 O 4.403824 4.424503 4.012619 5.494549 4.160103 23 H 5.203350 5.110677 4.699691 6.158908 4.632397 6 7 8 9 10 6 C 0.000000 7 H 1.091438 0.000000 8 H 1.090706 1.760670 0.000000 9 C 1.523493 2.147626 2.121178 0.000000 10 H 2.166248 3.059680 2.515441 1.092533 0.000000 11 C 2.556481 2.734500 3.451986 1.514508 2.148395 12 H 2.837058 3.092437 3.842380 2.145558 2.493407 13 H 2.789228 2.519835 3.703615 2.154387 3.056830 14 H 3.486100 3.726299 4.246661 2.147244 2.470550 15 C 2.500469 2.740673 2.632399 3.906875 4.190074 16 H 2.787172 3.185261 2.471658 4.171589 4.329018 17 H 2.698277 2.489180 2.882002 4.183924 4.708171 18 H 3.448219 3.700139 3.665217 4.737322 4.908408 19 O 2.456284 2.635275 3.374387 3.129161 3.476235 20 O 2.824602 2.459580 3.757945 3.623021 4.272992 21 O 2.412401 2.709668 2.552172 1.427551 2.039467 22 O 2.860347 3.393720 2.426449 2.296653 2.404449 23 H 3.229619 3.509211 2.678489 2.933735 3.267804 11 12 13 14 15 11 C 0.000000 12 H 1.088050 0.000000 13 H 1.089949 1.762420 0.000000 14 H 1.088383 1.772626 1.774139 0.000000 15 C 4.665518 4.447898 4.818156 5.685353 0.000000 16 H 5.205977 5.127590 5.432659 6.157061 1.089708 17 H 4.808686 4.691088 4.712611 5.874874 1.087997 18 H 5.341311 4.925172 5.536934 6.352977 1.089467 19 O 3.087129 2.450580 3.301347 4.084397 2.426860 20 O 3.369263 2.921184 3.144632 4.415547 2.797821 21 O 2.322694 3.284968 2.602638 2.532928 4.890855 22 O 3.587328 4.404415 3.984820 3.779900 5.024801 23 H 4.132537 5.019558 4.304322 4.373425 5.298445 16 17 18 19 20 16 H 0.000000 17 H 1.771229 0.000000 18 H 1.769656 1.771760 0.000000 19 O 3.376581 2.724227 2.623886 0.000000 20 O 3.822606 2.560393 3.077876 1.301596 0.000000 21 O 4.976204 5.004458 5.845891 4.439431 4.701736 22 O 4.794666 5.268458 6.007654 5.160911 5.578222 23 H 5.018955 5.376723 6.343158 5.644470 5.879877 21 22 23 21 O 0.000000 22 O 1.440368 0.000000 23 H 1.856396 0.961809 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 -0.660327 -0.304740 2.207776 2 6 0 -1.145018 -1.018239 1.543258 3 1 0 -0.590093 -1.955202 1.580343 4 1 0 -2.155192 -1.196260 1.909200 5 6 0 -1.182133 -0.508174 0.116329 6 6 0 0.191189 -0.340246 -0.519743 7 1 0 0.066629 0.199622 -1.460096 8 1 0 0.551379 -1.341368 -0.759864 9 6 0 1.268987 0.341425 0.313748 10 1 0 1.357733 -0.133184 1.293798 11 6 0 1.087525 1.835986 0.478350 12 1 0 0.167760 2.041053 1.022256 13 1 0 1.019977 2.322884 -0.494458 14 1 0 1.927275 2.256156 1.028673 15 6 0 -2.080980 -1.354801 -0.765237 16 1 0 -1.694315 -2.372781 -0.806108 17 1 0 -2.117572 -0.951889 -1.775217 18 1 0 -3.091662 -1.383034 -0.359450 19 8 0 -1.822087 0.825970 0.267652 20 8 0 -1.974376 1.439010 -0.870391 21 8 0 2.532703 0.210850 -0.337309 22 8 0 2.910693 -1.173934 -0.218330 23 1 0 3.205522 -1.332140 -1.120063 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9370860 0.8503045 0.7305885 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 604.8100935727 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 = 604.7939043151 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 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p023.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.005353 0.000869 0.000635 Ang= 0.63 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 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) = -537.184714451 A.U. after 17 cycles NFock= 17 Conv=0.58D-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 -0.000365122 -0.000203531 0.000106646 2 6 0.000163072 -0.001186207 0.000662434 3 1 -0.000073614 0.000009925 0.000361796 4 1 0.000083495 -0.000106018 0.000200802 5 6 -0.001226199 0.002706691 0.001580209 6 6 0.000509195 -0.000759130 -0.000037508 7 1 0.000429746 -0.000192141 0.000033516 8 1 -0.000486136 0.000054069 -0.000063211 9 6 0.002241975 0.002455498 -0.002371613 10 1 0.000391057 -0.000204900 -0.000176826 11 6 -0.000607576 0.000378743 0.001034641 12 1 0.000609904 0.000557221 0.000018642 13 1 -0.000205526 0.000117219 0.000083008 14 1 -0.000034588 0.000208454 -0.000046830 15 6 -0.000673295 -0.000505375 0.000112741 16 1 -0.000166197 0.000074217 -0.000054807 17 1 -0.000015277 -0.000107809 -0.000087051 18 1 -0.000171849 -0.000211232 -0.000220534 19 8 -0.000373962 -0.000299390 -0.006711894 20 8 -0.000755617 -0.000307909 0.004248112 21 8 -0.000887778 -0.006006126 0.004219275 22 8 0.001464699 0.005837480 -0.003785383 23 1 0.000149594 -0.002309748 0.000893835 ------------------------------------------------------------------- Cartesian Forces: Max 0.006711894 RMS 0.001746331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006295606 RMS 0.001209708 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= -2.09D-03 DEPred=-2.24D-03 R= 9.36D-01 TightC=F SS= 1.41D+00 RLast= 1.93D-01 DXNew= 5.0454D-01 5.7895D-01 Trust test= 9.36D-01 RLast= 1.93D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00258 0.00267 0.00325 0.00376 0.00394 Eigenvalues --- 0.00409 0.00426 0.01161 0.03085 0.03829 Eigenvalues --- 0.03897 0.04736 0.04984 0.05559 0.05618 Eigenvalues --- 0.05666 0.05730 0.05731 0.05752 0.06053 Eigenvalues --- 0.06908 0.07862 0.09006 0.12698 0.15632 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16027 0.16218 Eigenvalues --- 0.16763 0.16949 0.19354 0.22274 0.23914 Eigenvalues --- 0.25038 0.28693 0.28964 0.29523 0.29658 Eigenvalues --- 0.30648 0.32840 0.34008 0.34075 0.34136 Eigenvalues --- 0.34176 0.34189 0.34200 0.34233 0.34273 Eigenvalues --- 0.34315 0.34384 0.34403 0.34947 0.37341 Eigenvalues --- 0.40866 0.52475 0.59075 RFO step: Lambda=-9.52971195D-04 EMin= 2.57808034D-03 Quartic linear search produced a step of -0.04460. Iteration 1 RMS(Cart)= 0.07079320 RMS(Int)= 0.00164375 Iteration 2 RMS(Cart)= 0.00214904 RMS(Int)= 0.00001356 Iteration 3 RMS(Cart)= 0.00000210 RMS(Int)= 0.00001350 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05763 -0.00023 0.00044 -0.00307 -0.00262 2.05500 R2 2.05904 -0.00004 0.00049 -0.00278 -0.00229 2.05675 R3 2.05803 0.00001 0.00050 -0.00271 -0.00221 2.05582 R4 2.86446 0.00176 0.00104 -0.00007 0.00096 2.86542 R5 2.87760 0.00333 0.00130 0.00385 0.00515 2.88275 R6 2.86707 0.00117 0.00104 -0.00195 -0.00092 2.86616 R7 2.81079 -0.00032 0.00138 -0.00854 -0.00716 2.80363 R8 2.06252 -0.00017 0.00043 -0.00286 -0.00243 2.06009 R9 2.06114 -0.00020 0.00044 -0.00298 -0.00254 2.05860 R10 2.87899 0.00259 0.00120 0.00194 0.00314 2.88213 R11 2.06459 -0.00004 0.00039 -0.00224 -0.00185 2.06274 R12 2.86201 0.00140 0.00104 -0.00129 -0.00025 2.86176 R13 2.69768 0.00026 0.00106 -0.00521 -0.00415 2.69353 R14 2.05612 -0.00041 0.00045 -0.00359 -0.00314 2.05298 R15 2.05970 -0.00001 0.00048 -0.00264 -0.00217 2.05754 R16 2.05675 0.00003 0.00052 -0.00278 -0.00226 2.05449 R17 2.05925 -0.00013 0.00049 -0.00304 -0.00255 2.05670 R18 2.05602 0.00004 0.00046 -0.00244 -0.00198 2.05404 R19 2.05879 0.00009 0.00049 -0.00247 -0.00198 2.05682 R20 2.45966 -0.00376 0.00152 -0.01410 -0.01258 2.44708 R21 2.72190 -0.00318 0.00214 -0.02005 -0.01791 2.70399 R22 1.81756 -0.00043 0.00099 -0.00621 -0.00522 1.81234 A1 1.89231 -0.00026 -0.00015 0.00017 0.00002 1.89233 A2 1.89119 -0.00032 -0.00025 -0.00139 -0.00163 1.88956 A3 1.94433 0.00024 0.00031 -0.00030 0.00002 1.94435 A4 1.89695 -0.00032 -0.00022 -0.00068 -0.00090 1.89605 A5 1.91120 0.00046 0.00019 0.00213 0.00232 1.91352 A6 1.92688 0.00016 0.00009 0.00001 0.00010 1.92698 A7 1.99133 -0.00005 0.00029 -0.00094 -0.00071 1.99061 A8 1.95381 -0.00030 -0.00017 -0.00634 -0.00653 1.94728 A9 1.78911 0.00028 -0.00009 0.00585 0.00572 1.79483 A10 1.93171 -0.00005 0.00006 -0.00375 -0.00370 1.92800 A11 1.90880 0.00084 0.00009 0.01171 0.01178 1.92058 A12 1.88046 -0.00069 -0.00021 -0.00543 -0.00561 1.87485 A13 1.88758 -0.00090 0.00002 0.00005 0.00002 1.88760 A14 1.86352 -0.00131 -0.00024 -0.00671 -0.00694 1.85659 A15 2.04749 0.00364 0.00080 0.01303 0.01381 2.06130 A16 1.87761 0.00042 -0.00027 -0.00329 -0.00357 1.87404 A17 1.90792 -0.00111 -0.00016 -0.00058 -0.00079 1.90713 A18 1.87288 -0.00092 -0.00023 -0.00390 -0.00410 1.86877 A19 1.93249 -0.00023 0.00006 -0.00286 -0.00280 1.92969 A20 2.00011 0.00067 0.00054 0.00313 0.00365 2.00375 A21 1.91328 0.00022 0.00010 0.00375 0.00382 1.91710 A22 1.91870 -0.00028 -0.00004 -0.00306 -0.00309 1.91561 A23 1.87284 -0.00032 -0.00039 -0.00562 -0.00600 1.86684 A24 1.81924 -0.00011 -0.00035 0.00457 0.00419 1.82343 A25 1.91942 0.00088 0.00024 0.00417 0.00441 1.92383 A26 1.92971 0.00006 0.00025 -0.00093 -0.00068 1.92903 A27 1.92141 0.00008 0.00002 0.00000 0.00002 1.92143 A28 1.88555 -0.00040 -0.00011 -0.00102 -0.00113 1.88442 A29 1.90361 -0.00051 -0.00016 -0.00228 -0.00245 1.90116 A30 1.90356 -0.00014 -0.00025 -0.00001 -0.00026 1.90329 A31 1.91014 0.00009 0.00020 -0.00082 -0.00062 1.90952 A32 1.93121 0.00005 0.00020 -0.00086 -0.00066 1.93055 A33 1.92585 0.00045 0.00013 0.00222 0.00236 1.92820 A34 1.89976 -0.00013 -0.00015 -0.00053 -0.00068 1.89909 A35 1.89540 -0.00026 -0.00020 -0.00034 -0.00053 1.89487 A36 1.90091 -0.00022 -0.00021 0.00030 0.00009 1.90100 A37 1.96476 0.00521 0.00069 0.01589 0.01658 1.98134 A38 1.85727 0.00630 0.00046 0.02131 0.02177 1.87904 A39 1.73264 0.00442 0.00015 0.02522 0.02537 1.75801 D1 1.12330 0.00066 -0.00003 0.02324 0.02320 1.14651 D2 -2.94904 0.00029 0.00014 0.01185 0.01200 -2.93704 D3 -0.93826 -0.00050 -0.00023 0.00599 0.00576 -0.93250 D4 -0.96981 0.00053 -0.00017 0.02181 0.02164 -0.94817 D5 1.24103 0.00016 0.00001 0.01042 0.01044 1.25147 D6 -3.03138 -0.00063 -0.00036 0.00457 0.00420 -3.02718 D7 -3.05775 0.00053 -0.00007 0.02130 0.02122 -3.03652 D8 -0.84690 0.00016 0.00010 0.00991 0.01002 -0.83688 D9 1.16388 -0.00063 -0.00027 0.00405 0.00378 1.16766 D10 -2.95958 -0.00059 -0.00093 0.04973 0.04879 -2.91079 D11 1.30747 0.00003 -0.00051 0.05693 0.05640 1.36387 D12 -0.79312 -0.00013 -0.00054 0.05871 0.05818 -0.73493 D13 1.10132 -0.00009 -0.00099 0.06235 0.06136 1.16268 D14 -0.91482 0.00053 -0.00057 0.06955 0.06897 -0.84584 D15 -3.01540 0.00036 -0.00059 0.07133 0.07075 -2.94465 D16 -0.96778 0.00027 -0.00082 0.06402 0.06321 -0.90457 D17 -2.98391 0.00089 -0.00040 0.07122 0.07082 -2.91309 D18 1.19869 0.00073 -0.00042 0.07300 0.07260 1.27129 D19 -1.08016 0.00003 -0.00023 0.00682 0.00659 -1.07356 D20 3.10960 0.00011 -0.00031 0.00854 0.00823 3.11784 D21 1.00457 0.00005 -0.00026 0.00727 0.00700 1.01157 D22 1.16260 -0.00032 0.00007 -0.00259 -0.00251 1.16009 D23 -0.93083 -0.00024 0.00000 -0.00087 -0.00087 -0.93170 D24 -3.03586 -0.00030 0.00004 -0.00215 -0.00210 -3.03797 D25 -3.03436 0.00024 0.00009 0.00614 0.00622 -3.02814 D26 1.15540 0.00032 0.00001 0.00785 0.00786 1.16325 D27 -0.94964 0.00026 0.00005 0.00658 0.00663 -0.94301 D28 -3.12135 0.00059 0.00185 0.05159 0.05348 -3.06787 D29 1.04275 0.00009 0.00152 0.04392 0.04540 1.08815 D30 -1.05797 0.00008 0.00153 0.04493 0.04646 -1.01151 D31 0.90744 0.00003 -0.00092 0.03430 0.03336 0.94081 D32 -1.27485 0.00007 -0.00134 0.03834 0.03699 -1.23786 D33 2.97041 -0.00037 -0.00131 0.02798 0.02666 2.99707 D34 3.06362 0.00063 -0.00043 0.04381 0.04338 3.10700 D35 0.88133 0.00067 -0.00085 0.04785 0.04701 0.92834 D36 -1.15660 0.00023 -0.00081 0.03749 0.03668 -1.11992 D37 -1.18822 0.00005 -0.00095 0.03749 0.03654 -1.15168 D38 2.91267 0.00008 -0.00137 0.04153 0.04017 2.95284 D39 0.87475 -0.00035 -0.00134 0.03117 0.02983 0.90459 D40 1.10684 -0.00003 -0.00002 0.01916 0.01913 1.12597 D41 -0.97396 -0.00014 -0.00020 0.01836 0.01816 -0.95579 D42 -3.07841 -0.00006 -0.00005 0.01898 0.01892 -3.05950 D43 -1.08268 -0.00002 -0.00048 0.02310 0.02262 -1.06006 D44 3.11971 -0.00013 -0.00066 0.02230 0.02164 3.14135 D45 1.01525 -0.00004 -0.00052 0.02292 0.02240 1.03765 D46 -3.08521 0.00054 0.00016 0.02859 0.02876 -3.05645 D47 1.11718 0.00043 -0.00001 0.02780 0.02779 1.14496 D48 -0.98728 0.00051 0.00013 0.02841 0.02854 -0.95874 D49 -1.23911 0.00030 -0.00003 -0.00123 -0.00125 -1.24037 D50 0.86057 -0.00004 -0.00014 -0.00588 -0.00602 0.85455 D51 2.89528 -0.00054 -0.00052 -0.00966 -0.01019 2.88509 D52 2.35473 -0.00047 0.00516 -0.12033 -0.11517 2.23957 Item Value Threshold Converged? Maximum Force 0.006296 0.000450 NO RMS Force 0.001210 0.000300 NO Maximum Displacement 0.218556 0.001800 NO RMS Displacement 0.070490 0.001200 NO Predicted change in Energy=-5.126789D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.716604 -0.216613 2.186904 2 6 0 -1.161419 -0.960768 1.530445 3 1 0 -0.580095 -1.877770 1.606260 4 1 0 -2.172870 -1.160656 1.877609 5 6 0 -1.180672 -0.487258 0.090086 6 6 0 0.203904 -0.320756 -0.528250 7 1 0 0.095530 0.237110 -1.458560 8 1 0 0.546975 -1.321722 -0.787248 9 6 0 1.296828 0.321772 0.319555 10 1 0 1.399130 -0.200018 1.272842 11 6 0 1.120931 1.805807 0.564588 12 1 0 0.224353 1.986004 1.151035 13 1 0 1.017827 2.338967 -0.379130 14 1 0 1.979478 2.199781 1.102785 15 6 0 -2.045684 -1.380035 -0.778877 16 1 0 -1.639625 -2.389807 -0.776869 17 1 0 -2.067662 -1.013170 -1.801809 18 1 0 -3.063389 -1.414958 -0.394541 19 8 0 -1.856795 0.829915 0.185148 20 8 0 -2.062220 1.389558 -0.964403 21 8 0 2.551606 0.217235 -0.348457 22 8 0 2.952090 -1.155860 -0.307588 23 1 0 3.139189 -1.314901 -1.234665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087459 0.000000 3 H 1.765000 1.088383 0.000000 4 H 1.762836 1.087893 1.767714 0.000000 5 C 2.164545 1.516316 2.143128 2.152477 0.000000 6 C 2.868840 2.551852 2.755917 3.484630 1.525488 7 H 3.762292 3.456731 3.784482 4.269592 2.133473 8 H 3.415184 2.901827 2.703397 3.811163 2.109694 9 C 2.798350 3.025582 3.164876 4.082148 2.616332 10 H 2.304802 2.683563 2.615979 3.748033 2.852507 11 C 3.177834 3.714289 4.188951 4.623100 3.283394 12 H 2.609588 3.278382 3.972797 4.021947 3.035908 13 H 4.015442 4.391338 4.927068 5.246025 3.611248 14 H 3.779303 4.476294 4.840591 5.397674 4.269929 15 C 3.451936 2.508121 2.843337 2.668561 1.516704 16 H 3.789287 2.755817 2.657835 2.973452 2.140547 17 H 4.285988 3.453684 3.817764 3.683875 2.154670 18 H 3.688806 2.743965 3.222444 2.453641 2.154092 19 O 2.530273 2.345190 3.313771 2.631862 1.483619 20 O 3.784337 3.543973 4.413664 3.820061 2.326266 21 O 4.159024 4.324872 4.244704 5.401354 3.823419 22 O 4.534754 4.509699 4.081703 5.571385 4.205342 23 H 5.270722 5.125082 4.713889 6.158572 4.593599 6 7 8 9 10 6 C 0.000000 7 H 1.090154 0.000000 8 H 1.089363 1.756251 0.000000 9 C 1.525155 2.147551 2.118576 0.000000 10 H 2.164965 3.057943 2.495668 1.091553 0.000000 11 C 2.560762 2.757786 3.455188 1.514378 2.145310 12 H 2.853341 3.144076 3.847347 2.147378 2.484679 13 H 2.785468 2.536456 3.713342 2.152923 3.053006 14 H 3.487986 3.736553 4.245618 2.146247 2.474825 15 C 2.499106 2.768018 2.593328 3.908336 4.179561 16 H 2.782334 3.221205 2.433544 4.144583 4.269722 17 H 2.694699 2.521988 2.821501 4.195480 4.704609 18 H 3.448240 3.720247 3.632856 4.747384 4.916332 19 O 2.465656 2.620071 3.369452 3.197126 3.583976 20 O 2.872407 2.495639 3.767005 3.751256 4.417348 21 O 2.415257 2.695373 2.565048 1.425354 2.032465 22 O 2.880732 3.380094 2.458081 2.305775 2.413106 23 H 3.178560 3.423846 2.630551 2.913518 3.249363 11 12 13 14 15 11 C 0.000000 12 H 1.086390 0.000000 13 H 1.088803 1.759428 0.000000 14 H 1.087187 1.768755 1.772066 0.000000 15 C 4.688490 4.495314 4.834860 5.705932 0.000000 16 H 5.198399 5.132149 5.438893 6.139652 1.088360 17 H 4.869661 4.792460 4.772954 5.927822 1.086951 18 H 5.366730 4.976404 5.545135 6.382698 1.088420 19 O 3.156452 2.569174 3.295315 4.175594 2.418450 20 O 3.555773 3.171631 3.275762 4.611405 2.775850 21 O 2.324660 3.285290 2.618237 2.522682 4.885858 22 O 3.589611 4.409018 3.995036 3.767685 5.024949 23 H 4.129103 5.008373 4.310785 4.377395 5.205275 16 17 18 19 20 16 H 0.000000 17 H 1.768855 0.000000 18 H 1.767374 1.770115 0.000000 19 O 3.367380 2.718350 2.613688 0.000000 20 O 3.807540 2.544481 3.031896 1.294939 0.000000 21 O 4.954455 4.996376 5.847593 4.482646 4.800117 22 O 4.777730 5.239368 6.021685 5.226038 5.661614 23 H 4.919559 5.246331 6.260015 5.619249 5.868713 21 22 23 21 O 0.000000 22 O 1.430890 0.000000 23 H 1.864955 0.959047 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 -0.702391 -0.111066 2.224046 2 6 0 -1.149728 -0.887360 1.607747 3 1 0 -0.564945 -1.797981 1.723394 4 1 0 -2.157920 -1.073059 1.971858 5 6 0 -1.181236 -0.484151 0.146362 6 6 0 0.198150 -0.343868 -0.489821 7 1 0 0.081063 0.168025 -1.445170 8 1 0 0.542456 -1.355225 -0.702711 9 6 0 1.295326 0.341997 0.317577 10 1 0 1.406397 -0.132768 1.294178 11 6 0 1.116549 1.835650 0.491885 12 1 0 0.223807 2.041488 1.075738 13 1 0 1.004711 2.322232 -0.475700 14 1 0 1.977835 2.257614 1.003851 15 6 0 -2.049870 -1.420354 -0.671801 16 1 0 -1.640603 -2.427700 -0.624051 17 1 0 -2.080649 -1.103475 -1.711081 18 1 0 -3.064562 -1.439501 -0.278492 19 8 0 -1.860811 0.834174 0.182755 20 8 0 -2.076588 1.336962 -0.990919 21 8 0 2.545408 0.208790 -0.354126 22 8 0 2.950545 -1.159588 -0.249949 23 1 0 3.131222 -1.362772 -1.169647 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9489903 0.8259101 0.7230150 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 603.0976912007 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 = 603.0814577251 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 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p023.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999722 0.023133 -0.001806 -0.004069 Ang= 2.70 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 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) = -537.185038707 A.U. after 17 cycles NFock= 17 Conv=0.39D-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 0.000527181 0.000575507 0.000671112 2 6 0.000043397 0.000101346 0.000211310 3 1 0.000328513 -0.000608709 0.000117316 4 1 -0.000652055 -0.000173627 0.000363701 5 6 -0.000939274 0.000364613 0.000389634 6 6 0.000445736 0.000131879 0.000500669 7 1 -0.000042035 0.000548931 -0.000955977 8 1 0.000135234 -0.000809353 -0.000459354 9 6 0.000053564 0.000256360 -0.000084824 10 1 -0.000455285 -0.000684762 0.000853964 11 6 -0.000157850 -0.000363530 -0.000772793 12 1 -0.001189175 0.000136735 0.000529450 13 1 -0.000105119 0.000687444 -0.000542458 14 1 0.000554522 0.000412641 0.000392776 15 6 -0.000090906 -0.000887053 -0.000631237 16 1 0.000070601 -0.000801069 -0.000048889 17 1 -0.000156139 0.000043965 -0.000770737 18 1 -0.000707989 0.000026788 0.000110970 19 8 0.001001436 -0.000028364 0.001931058 20 8 0.000462251 0.000954209 -0.001408814 21 8 0.001017861 -0.000784239 -0.000001379 22 8 -0.000344447 0.001582104 0.001963012 23 1 0.000199978 -0.000681815 -0.002358511 ------------------------------------------------------------------- Cartesian Forces: Max 0.002358511 RMS 0.000725342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002432229 RMS 0.000667106 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= -3.24D-04 DEPred=-5.13D-04 R= 6.32D-01 TightC=F SS= 1.41D+00 RLast= 2.82D-01 DXNew= 8.4853D-01 8.4636D-01 Trust test= 6.32D-01 RLast= 2.82D-01 DXMaxT set to 8.46D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00282 0.00360 0.00375 0.00392 Eigenvalues --- 0.00402 0.00475 0.01165 0.03077 0.03809 Eigenvalues --- 0.04021 0.04718 0.05004 0.05560 0.05612 Eigenvalues --- 0.05666 0.05704 0.05715 0.05753 0.06048 Eigenvalues --- 0.07433 0.07908 0.09138 0.12758 0.14556 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16080 0.16331 Eigenvalues --- 0.16884 0.16901 0.19212 0.22120 0.24561 Eigenvalues --- 0.25652 0.28652 0.29258 0.29586 0.29935 Eigenvalues --- 0.30155 0.32906 0.34016 0.34096 0.34143 Eigenvalues --- 0.34178 0.34190 0.34200 0.34232 0.34271 Eigenvalues --- 0.34303 0.34377 0.34401 0.35777 0.37188 Eigenvalues --- 0.40927 0.54075 0.59567 RFO step: Lambda=-4.12190857D-04 EMin= 2.33102952D-03 Quartic linear search produced a step of -0.24073. Iteration 1 RMS(Cart)= 0.04654392 RMS(Int)= 0.00218112 Iteration 2 RMS(Cart)= 0.00218318 RMS(Int)= 0.00000971 Iteration 3 RMS(Cart)= 0.00001129 RMS(Int)= 0.00000614 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000614 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05500 0.00101 0.00063 0.00003 0.00066 2.05566 R2 2.05675 0.00070 0.00055 -0.00043 0.00012 2.05686 R3 2.05582 0.00075 0.00053 -0.00026 0.00027 2.05609 R4 2.86542 0.00133 -0.00023 0.00327 0.00304 2.86846 R5 2.88275 0.00053 -0.00124 0.00409 0.00285 2.88561 R6 2.86616 0.00222 0.00022 0.00418 0.00440 2.87055 R7 2.80363 0.00019 0.00172 -0.00546 -0.00374 2.79990 R8 2.06009 0.00110 0.00058 0.00038 0.00096 2.06105 R9 2.05860 0.00090 0.00061 -0.00015 0.00046 2.05906 R10 2.88213 -0.00008 -0.00076 0.00121 0.00046 2.88258 R11 2.06274 0.00103 0.00045 0.00066 0.00111 2.06384 R12 2.86176 0.00090 0.00006 0.00135 0.00141 2.86317 R13 2.69353 0.00095 0.00100 -0.00184 -0.00085 2.69268 R14 2.05298 0.00129 0.00076 0.00024 0.00100 2.05398 R15 2.05754 0.00082 0.00052 -0.00008 0.00044 2.05798 R16 2.05449 0.00078 0.00054 -0.00026 0.00029 2.05477 R17 2.05670 0.00077 0.00061 -0.00046 0.00016 2.05686 R18 2.05404 0.00074 0.00048 -0.00011 0.00037 2.05441 R19 2.05682 0.00070 0.00048 -0.00021 0.00026 2.05708 R20 2.44708 0.00159 0.00303 -0.00790 -0.00487 2.44221 R21 2.70399 -0.00092 0.00431 -0.01572 -0.01140 2.69259 R22 1.81234 0.00243 0.00126 -0.00092 0.00033 1.81267 A1 1.89233 -0.00012 -0.00001 -0.00073 -0.00074 1.89160 A2 1.88956 -0.00009 0.00039 -0.00100 -0.00060 1.88896 A3 1.94435 0.00010 0.00000 0.00031 0.00031 1.94466 A4 1.89605 -0.00012 0.00022 -0.00110 -0.00088 1.89517 A5 1.91352 0.00003 -0.00056 0.00144 0.00089 1.91441 A6 1.92698 0.00018 -0.00002 0.00097 0.00095 1.92793 A7 1.99061 0.00040 0.00017 -0.00020 -0.00001 1.99060 A8 1.94728 -0.00027 0.00157 -0.00169 -0.00012 1.94717 A9 1.79483 -0.00001 -0.00138 0.00232 0.00095 1.79577 A10 1.92800 0.00015 0.00089 -0.00047 0.00043 1.92844 A11 1.92058 -0.00125 -0.00284 -0.00287 -0.00570 1.91488 A12 1.87485 0.00098 0.00135 0.00326 0.00461 1.87946 A13 1.88760 0.00060 0.00000 -0.00288 -0.00290 1.88470 A14 1.85659 0.00067 0.00167 0.00175 0.00341 1.86000 A15 2.06130 -0.00213 -0.00332 0.00153 -0.00181 2.05949 A16 1.87404 -0.00038 0.00086 -0.00185 -0.00097 1.87307 A17 1.90713 0.00030 0.00019 -0.00473 -0.00454 1.90259 A18 1.86877 0.00105 0.00099 0.00618 0.00716 1.87594 A19 1.92969 0.00001 0.00067 -0.00439 -0.00373 1.92596 A20 2.00375 -0.00136 -0.00088 -0.00445 -0.00534 1.99842 A21 1.91710 0.00056 -0.00092 0.00507 0.00417 1.92127 A22 1.91561 0.00055 0.00074 -0.00106 -0.00035 1.91527 A23 1.86684 0.00002 0.00144 0.00113 0.00257 1.86941 A24 1.82343 0.00033 -0.00101 0.00467 0.00367 1.82710 A25 1.92383 -0.00027 -0.00106 0.00144 0.00038 1.92421 A26 1.92903 0.00047 0.00016 0.00151 0.00167 1.93070 A27 1.92143 0.00018 0.00000 0.00107 0.00106 1.92249 A28 1.88442 -0.00018 0.00027 -0.00199 -0.00172 1.88270 A29 1.90116 0.00004 0.00059 -0.00150 -0.00091 1.90025 A30 1.90329 -0.00025 0.00006 -0.00064 -0.00058 1.90271 A31 1.90952 0.00026 0.00015 0.00077 0.00091 1.91044 A32 1.93055 0.00031 0.00016 0.00087 0.00103 1.93158 A33 1.92820 -0.00001 -0.00057 0.00131 0.00074 1.92895 A34 1.89909 -0.00022 0.00016 -0.00097 -0.00081 1.89828 A35 1.89487 -0.00014 0.00013 -0.00100 -0.00087 1.89400 A36 1.90100 -0.00021 -0.00002 -0.00106 -0.00108 1.89993 A37 1.98134 -0.00023 -0.00399 0.01044 0.00644 1.98778 A38 1.87904 0.00046 -0.00524 0.01622 0.01098 1.89002 A39 1.75801 0.00035 -0.00611 0.01918 0.01307 1.77109 D1 1.14651 -0.00062 -0.00559 0.00224 -0.00335 1.14316 D2 -2.93704 -0.00032 -0.00289 0.00003 -0.00286 -2.93990 D3 -0.93250 0.00069 -0.00139 0.00433 0.00294 -0.92955 D4 -0.94817 -0.00056 -0.00521 0.00201 -0.00320 -0.95138 D5 1.25147 -0.00026 -0.00251 -0.00021 -0.00272 1.24875 D6 -3.02718 0.00075 -0.00101 0.00410 0.00309 -3.02409 D7 -3.03652 -0.00055 -0.00511 0.00184 -0.00327 -3.03979 D8 -0.83688 -0.00024 -0.00241 -0.00037 -0.00278 -0.83967 D9 1.16766 0.00077 -0.00091 0.00393 0.00303 1.17068 D10 -2.91079 0.00029 -0.01175 -0.01407 -0.02582 -2.93661 D11 1.36387 0.00010 -0.01358 -0.01144 -0.02501 1.33886 D12 -0.73493 -0.00041 -0.01401 -0.02191 -0.03591 -0.77085 D13 1.16268 0.00021 -0.01477 -0.01124 -0.02602 1.13666 D14 -0.84584 0.00002 -0.01660 -0.00861 -0.02521 -0.87105 D15 -2.94465 -0.00049 -0.01703 -0.01907 -0.03611 -2.98076 D16 -0.90457 -0.00031 -0.01522 -0.01319 -0.02841 -0.93298 D17 -2.91309 -0.00050 -0.01705 -0.01055 -0.02760 -2.94069 D18 1.27129 -0.00101 -0.01748 -0.02102 -0.03850 1.23279 D19 -1.07356 0.00007 -0.00159 0.01394 0.01235 -1.06121 D20 3.11784 -0.00001 -0.00198 0.01410 0.01212 3.12996 D21 1.01157 0.00005 -0.00169 0.01399 0.01231 1.02388 D22 1.16009 0.00051 0.00060 0.01198 0.01259 1.17267 D23 -0.93170 0.00043 0.00021 0.01215 0.01236 -0.91934 D24 -3.03797 0.00049 0.00051 0.01204 0.01254 -3.02542 D25 -3.02814 -0.00032 -0.00150 0.01022 0.00873 -3.01941 D26 1.16325 -0.00040 -0.00189 0.01039 0.00850 1.17176 D27 -0.94301 -0.00034 -0.00160 0.01028 0.00869 -0.93433 D28 -3.06787 -0.00065 -0.01287 -0.08385 -0.09674 3.11858 D29 1.08815 -0.00049 -0.01093 -0.08352 -0.09445 0.99370 D30 -1.01151 -0.00055 -0.01118 -0.08328 -0.09446 -1.10597 D31 0.94081 0.00018 -0.00803 0.05292 0.04490 0.98570 D32 -1.23786 0.00049 -0.00890 0.06143 0.05252 -1.18534 D33 2.99707 0.00055 -0.00642 0.05476 0.04834 3.04541 D34 3.10700 -0.00040 -0.01044 0.04597 0.03554 -3.14064 D35 0.92834 -0.00009 -0.01132 0.05448 0.04316 0.97150 D36 -1.11992 -0.00003 -0.00883 0.04781 0.03899 -1.08093 D37 -1.15168 -0.00012 -0.00880 0.04471 0.03591 -1.11576 D38 2.95284 0.00019 -0.00967 0.05322 0.04353 2.99638 D39 0.90459 0.00025 -0.00718 0.04655 0.03936 0.94394 D40 1.12597 -0.00031 -0.00461 0.00240 -0.00220 1.12377 D41 -0.95579 -0.00022 -0.00437 0.00301 -0.00136 -0.95716 D42 -3.05950 -0.00032 -0.00455 0.00214 -0.00241 -3.06191 D43 -1.06006 0.00026 -0.00544 0.01257 0.00713 -1.05294 D44 3.14135 0.00036 -0.00521 0.01317 0.00797 -3.13387 D45 1.03765 0.00025 -0.00539 0.01231 0.00692 1.04457 D46 -3.05645 -0.00017 -0.00692 0.00936 0.00243 -3.05402 D47 1.14496 -0.00008 -0.00669 0.00996 0.00327 1.14824 D48 -0.95874 -0.00018 -0.00687 0.00910 0.00222 -0.95652 D49 -1.24037 -0.00039 0.00030 0.00292 0.00322 -1.23715 D50 0.85455 -0.00005 0.00145 0.00115 0.00260 0.85715 D51 2.88509 0.00074 0.00245 0.00263 0.00508 2.89017 D52 2.23957 -0.00061 0.02772 -0.17445 -0.14673 2.09284 Item Value Threshold Converged? Maximum Force 0.002432 0.000450 NO RMS Force 0.000667 0.000300 NO Maximum Displacement 0.291070 0.001800 NO RMS Displacement 0.046368 0.001200 NO Predicted change in Energy=-2.590389D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.712200 -0.227118 2.193150 2 6 0 -1.168946 -0.964356 1.536497 3 1 0 -0.606022 -1.892337 1.618240 4 1 0 -2.185274 -1.143785 1.881033 5 6 0 -1.173122 -0.494226 0.093218 6 6 0 0.218502 -0.352078 -0.519069 7 1 0 0.117473 0.182173 -1.464541 8 1 0 0.560357 -1.360307 -0.751127 9 6 0 1.303704 0.318664 0.317159 10 1 0 1.423904 -0.200566 1.270426 11 6 0 1.082811 1.797114 0.564113 12 1 0 0.185889 1.949271 1.158900 13 1 0 0.953255 2.328144 -0.377811 14 1 0 1.932716 2.219307 1.094887 15 6 0 -2.050160 -1.376241 -0.778740 16 1 0 -1.669181 -2.395700 -0.762423 17 1 0 -2.051953 -1.019995 -1.805858 18 1 0 -3.073278 -1.383513 -0.407069 19 8 0 -1.818893 0.836396 0.180892 20 8 0 -1.908193 1.450569 -0.952693 21 8 0 2.555898 0.248542 -0.359193 22 8 0 3.002939 -1.104122 -0.333364 23 1 0 3.060580 -1.303979 -1.269764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087809 0.000000 3 H 1.764865 1.088446 0.000000 4 H 1.762851 1.088036 1.767322 0.000000 5 C 2.166451 1.517924 2.145229 2.154683 0.000000 6 C 2.870183 2.554457 2.760494 3.487898 1.526997 7 H 3.772873 3.460582 3.785574 4.272431 2.133017 8 H 3.401806 2.894908 2.693955 3.809677 2.113756 9 C 2.807327 3.040875 3.198185 4.093583 2.616412 10 H 2.327029 2.716071 2.665270 3.780036 2.866462 11 C 3.158060 3.693461 4.192301 4.589504 3.249803 12 H 2.571557 3.235332 3.949185 3.963695 2.992201 13 H 3.989103 4.359916 4.922197 5.196829 3.564985 14 H 3.766531 4.466658 4.860525 5.374594 4.244153 15 C 3.455828 2.511277 2.845593 2.673328 1.519031 16 H 3.788663 2.753909 2.655417 2.970102 2.143315 17 H 4.291347 3.457476 3.817872 3.691377 2.157607 18 H 3.697712 2.753111 3.232357 2.466055 2.156782 19 O 2.530813 2.345805 3.314062 2.635494 1.481642 20 O 3.760500 3.546042 4.413656 3.851940 2.327334 21 O 4.173867 4.351922 4.300156 5.425486 3.829095 22 O 4.577627 4.573898 4.177876 5.641160 4.241867 23 H 5.233093 5.087174 4.704328 6.121452 4.520803 6 7 8 9 10 6 C 0.000000 7 H 1.090663 0.000000 8 H 1.089606 1.756231 0.000000 9 C 1.525397 2.144814 2.124323 0.000000 10 H 2.162925 3.055044 2.485436 1.092138 0.000000 11 C 2.557213 2.766830 3.460076 1.515122 2.146148 12 H 2.848307 3.163820 3.839497 2.148701 2.483328 13 H 2.782697 2.546508 3.728057 2.154949 3.054926 14 H 3.486460 3.741082 4.254970 2.147780 2.479009 15 C 2.502632 2.756376 2.610711 3.914346 4.201240 16 H 2.792662 3.214114 2.458252 4.167891 4.303286 17 H 2.693865 2.503621 2.837681 4.190423 4.713446 18 H 3.451408 3.708168 3.649961 4.751829 4.943480 19 O 2.460365 2.623923 3.369717 3.168158 3.574648 20 O 2.821417 2.444205 3.746383 3.634558 4.332594 21 O 2.418620 2.678080 2.593105 1.424907 2.034396 22 O 2.890181 3.355596 2.491258 2.309741 2.425265 23 H 3.089832 3.302796 2.554070 2.870176 3.216955 11 12 13 14 15 11 C 0.000000 12 H 1.086919 0.000000 13 H 1.089035 1.758942 0.000000 14 H 1.087339 1.768735 1.772013 0.000000 15 C 4.657139 4.451224 4.785782 5.683462 0.000000 16 H 5.187759 5.100151 5.416622 6.141787 1.088443 17 H 4.835247 4.755446 4.720236 5.897880 1.087146 18 H 5.322842 4.917507 5.476332 6.347925 1.088560 19 O 3.080539 2.492817 3.197227 4.101512 2.422838 20 O 3.371483 3.015412 3.047706 4.419969 2.835713 21 O 2.328209 3.288470 2.625558 2.527176 4.902214 22 O 3.592984 4.414277 3.997953 3.772328 5.079982 23 H 4.109921 4.974525 4.292868 4.390580 5.134782 16 17 18 19 20 16 H 0.000000 17 H 1.768569 0.000000 18 H 1.767000 1.769706 0.000000 19 O 3.370268 2.729044 2.616711 0.000000 20 O 3.858382 2.617679 3.112418 1.292361 0.000000 21 O 5.000590 4.993428 5.861187 4.447028 4.661031 22 O 4.866310 5.265668 6.083084 5.223039 5.570389 23 H 4.880562 5.148402 6.194738 5.522215 5.690059 21 22 23 21 O 0.000000 22 O 1.424855 0.000000 23 H 1.869268 0.959223 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 -0.745620 -0.142757 2.223122 2 6 0 -1.204372 -0.902988 1.594692 3 1 0 -0.647647 -1.830371 1.716065 4 1 0 -2.223185 -1.062168 1.941827 5 6 0 -1.199793 -0.491269 0.133678 6 6 0 0.195145 -0.382413 -0.477892 7 1 0 0.101282 0.113990 -1.444495 8 1 0 0.531559 -1.401241 -0.667780 9 6 0 1.281195 0.314738 0.335318 10 1 0 1.394292 -0.166461 1.309187 11 6 0 1.068646 1.803254 0.521705 12 1 0 0.170324 1.984716 1.106069 13 1 0 0.946223 2.296756 -0.441345 14 1 0 1.919064 2.241222 1.038697 15 6 0 -2.078875 -1.402234 -0.705853 16 1 0 -1.704405 -2.422534 -0.646952 17 1 0 -2.074301 -1.087582 -1.746459 18 1 0 -3.103500 -1.388266 -0.338554 19 8 0 -1.837501 0.845746 0.165047 20 8 0 -1.918377 1.414366 -0.992678 21 8 0 2.535624 0.209779 -0.332328 22 8 0 2.974014 -1.143472 -0.250248 23 1 0 3.034148 -1.381179 -1.177604 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9375529 0.8370688 0.7304389 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 604.4029009929 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 = 604.3865076898 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.67D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p023.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 -0.006561 0.006483 0.005018 Ang= -1.20 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) = -537.185149771 A.U. after 16 cycles NFock= 16 Conv=0.73D-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 0.000493451 0.000421910 0.000373579 2 6 0.000049057 0.000440719 -0.000190827 3 1 0.000242558 -0.000575023 -0.000082054 4 1 -0.000662567 -0.000107595 0.000277538 5 6 0.001327296 -0.000259418 -0.000186302 6 6 0.000375903 -0.000109363 -0.000403147 7 1 0.000006762 0.000311997 -0.000516812 8 1 -0.000044854 -0.000985200 -0.000079654 9 6 -0.001247757 -0.000237886 0.001424505 10 1 -0.000173525 -0.000513765 0.000701803 11 6 0.000555529 0.000025833 -0.000577307 12 1 -0.000353763 0.000095478 0.000373363 13 1 -0.000133144 0.000480140 -0.000421756 14 1 0.000642216 0.000193199 0.000290227 15 6 0.000020900 0.000431880 -0.000030469 16 1 0.000173575 -0.000692660 -0.000091362 17 1 -0.000063960 0.000359085 -0.000870894 18 1 -0.000559366 0.000070750 0.000275269 19 8 -0.000705124 -0.000899375 0.004323079 20 8 -0.000561402 0.000917864 -0.003872309 21 8 0.000702526 0.001574013 -0.000999718 22 8 -0.000048399 -0.000804528 0.002829337 23 1 -0.000035912 -0.000138057 -0.002546090 ------------------------------------------------------------------- Cartesian Forces: Max 0.004323079 RMS 0.000998648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003871482 RMS 0.000642091 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= -1.11D-04 DEPred=-2.59D-04 R= 4.29D-01 Trust test= 4.29D-01 RLast= 2.75D-01 DXMaxT set to 8.46D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00228 0.00286 0.00330 0.00377 0.00400 Eigenvalues --- 0.00412 0.00667 0.01169 0.03191 0.03919 Eigenvalues --- 0.04057 0.04719 0.05009 0.05558 0.05606 Eigenvalues --- 0.05650 0.05701 0.05706 0.05744 0.06069 Eigenvalues --- 0.07674 0.07851 0.09109 0.12667 0.14899 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16047 0.16106 0.16775 Eigenvalues --- 0.16886 0.17029 0.20698 0.22755 0.24301 Eigenvalues --- 0.26616 0.28707 0.28991 0.29581 0.29783 Eigenvalues --- 0.30045 0.32895 0.34029 0.34092 0.34138 Eigenvalues --- 0.34178 0.34186 0.34201 0.34232 0.34272 Eigenvalues --- 0.34303 0.34380 0.34460 0.35773 0.36317 Eigenvalues --- 0.40057 0.53895 0.61793 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-8.29933887D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.62937 0.37063 Iteration 1 RMS(Cart)= 0.01666888 RMS(Int)= 0.00037364 Iteration 2 RMS(Cart)= 0.00036068 RMS(Int)= 0.00000233 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05566 0.00072 -0.00024 0.00190 0.00165 2.05731 R2 2.05686 0.00061 -0.00004 0.00144 0.00140 2.05826 R3 2.05609 0.00072 -0.00010 0.00167 0.00157 2.05766 R4 2.86846 0.00030 -0.00113 0.00224 0.00111 2.86957 R5 2.88561 0.00018 -0.00106 0.00145 0.00039 2.88600 R6 2.87055 0.00056 -0.00163 0.00361 0.00198 2.87253 R7 2.79990 0.00060 0.00138 0.00060 0.00198 2.80188 R8 2.06105 0.00060 -0.00036 0.00185 0.00149 2.06255 R9 2.05906 0.00091 -0.00017 0.00208 0.00191 2.06096 R10 2.88258 0.00082 -0.00017 0.00162 0.00145 2.88403 R11 2.06384 0.00084 -0.00041 0.00217 0.00176 2.06560 R12 2.86317 0.00062 -0.00052 0.00213 0.00161 2.86477 R13 2.69268 0.00085 0.00031 0.00163 0.00194 2.69462 R14 2.05398 0.00051 -0.00037 0.00183 0.00146 2.05544 R15 2.05798 0.00061 -0.00016 0.00159 0.00142 2.05940 R16 2.05477 0.00072 -0.00011 0.00169 0.00158 2.05636 R17 2.05686 0.00071 -0.00006 0.00164 0.00158 2.05844 R18 2.05441 0.00094 -0.00014 0.00198 0.00185 2.05626 R19 2.05708 0.00062 -0.00010 0.00149 0.00139 2.05847 R20 2.44221 0.00387 0.00181 0.00305 0.00485 2.44706 R21 2.69259 0.00087 0.00423 -0.00110 0.00313 2.69572 R22 1.81267 0.00251 -0.00012 0.00363 0.00351 1.81618 A1 1.89160 0.00006 0.00027 -0.00053 -0.00026 1.89134 A2 1.88896 0.00004 0.00022 0.00038 0.00061 1.88956 A3 1.94466 -0.00003 -0.00011 0.00023 0.00011 1.94477 A4 1.89517 0.00001 0.00033 -0.00048 -0.00015 1.89502 A5 1.91441 -0.00019 -0.00033 -0.00064 -0.00097 1.91343 A6 1.92793 0.00012 -0.00035 0.00101 0.00065 1.92859 A7 1.99060 -0.00074 0.00000 -0.00129 -0.00128 1.98932 A8 1.94717 0.00068 0.00004 0.00226 0.00231 1.94947 A9 1.79577 0.00004 -0.00035 -0.00023 -0.00058 1.79520 A10 1.92844 0.00007 -0.00016 0.00093 0.00077 1.92921 A11 1.91488 0.00081 0.00211 -0.00093 0.00118 1.91606 A12 1.87946 -0.00087 -0.00171 -0.00092 -0.00263 1.87683 A13 1.88470 0.00031 0.00107 0.00075 0.00183 1.88654 A14 1.86000 -0.00025 -0.00126 -0.00033 -0.00159 1.85841 A15 2.05949 -0.00043 0.00067 -0.00366 -0.00298 2.05650 A16 1.87307 -0.00002 0.00036 0.00045 0.00080 1.87388 A17 1.90259 0.00017 0.00168 -0.00024 0.00145 1.90404 A18 1.87594 0.00024 -0.00266 0.00336 0.00070 1.87663 A19 1.92596 -0.00048 0.00138 -0.00191 -0.00052 1.92544 A20 1.99842 0.00130 0.00198 0.00012 0.00210 2.00052 A21 1.92127 -0.00046 -0.00154 -0.00089 -0.00244 1.91883 A22 1.91527 -0.00011 0.00013 0.00175 0.00189 1.91716 A23 1.86941 0.00047 -0.00095 0.00306 0.00211 1.87151 A24 1.82710 -0.00077 -0.00136 -0.00188 -0.00324 1.82386 A25 1.92421 0.00003 -0.00014 -0.00026 -0.00041 1.92380 A26 1.93070 0.00036 -0.00062 0.00228 0.00166 1.93236 A27 1.92249 -0.00025 -0.00039 -0.00042 -0.00081 1.92168 A28 1.88270 -0.00011 0.00064 -0.00071 -0.00007 1.88263 A29 1.90025 0.00004 0.00034 -0.00038 -0.00004 1.90021 A30 1.90271 -0.00006 0.00021 -0.00055 -0.00034 1.90238 A31 1.91044 0.00023 -0.00034 0.00150 0.00116 1.91160 A32 1.93158 -0.00002 -0.00038 0.00056 0.00018 1.93176 A33 1.92895 -0.00019 -0.00028 -0.00064 -0.00092 1.92803 A34 1.89828 -0.00005 0.00030 -0.00026 0.00003 1.89831 A35 1.89400 0.00000 0.00032 -0.00033 0.00000 1.89400 A36 1.89993 0.00003 0.00040 -0.00086 -0.00046 1.89947 A37 1.98778 -0.00194 -0.00239 -0.00280 -0.00519 1.98259 A38 1.89002 -0.00086 -0.00407 0.00076 -0.00331 1.88671 A39 1.77109 -0.00079 -0.00484 0.00044 -0.00440 1.76668 D1 1.14316 0.00005 0.00124 -0.01337 -0.01213 1.13103 D2 -2.93990 0.00011 0.00106 -0.01125 -0.01019 -2.95009 D3 -0.92955 -0.00058 -0.00109 -0.01145 -0.01254 -0.94210 D4 -0.95138 0.00013 0.00119 -0.01243 -0.01124 -0.96262 D5 1.24875 0.00019 0.00101 -0.01031 -0.00930 1.23945 D6 -3.02409 -0.00050 -0.00114 -0.01051 -0.01166 -3.03574 D7 -3.03979 0.00016 0.00121 -0.01206 -0.01085 -3.05064 D8 -0.83967 0.00023 0.00103 -0.00994 -0.00891 -0.84858 D9 1.17068 -0.00046 -0.00112 -0.01014 -0.01126 1.15942 D10 -2.93661 0.00013 0.00957 -0.00171 0.00786 -2.92875 D11 1.33886 0.00013 0.00927 -0.00243 0.00685 1.34571 D12 -0.77085 0.00030 0.01331 -0.00414 0.00917 -0.76168 D13 1.13666 -0.00026 0.00964 -0.00452 0.00512 1.14178 D14 -0.87105 -0.00026 0.00934 -0.00524 0.00410 -0.86695 D15 -2.98076 -0.00009 0.01338 -0.00695 0.00643 -2.97433 D16 -0.93298 0.00026 0.01053 -0.00338 0.00715 -0.92584 D17 -2.94069 0.00026 0.01023 -0.00410 0.00613 -2.93456 D18 1.23279 0.00044 0.01427 -0.00581 0.00845 1.24124 D19 -1.06121 0.00009 -0.00458 0.00299 -0.00158 -1.06280 D20 3.12996 0.00002 -0.00449 0.00201 -0.00248 3.12748 D21 1.02388 0.00012 -0.00456 0.00314 -0.00142 1.02246 D22 1.17267 -0.00030 -0.00466 0.00379 -0.00087 1.17180 D23 -0.91934 -0.00037 -0.00458 0.00281 -0.00177 -0.92111 D24 -3.02542 -0.00028 -0.00465 0.00394 -0.00071 -3.02613 D25 -3.01941 0.00019 -0.00324 0.00264 -0.00059 -3.02001 D26 1.17176 0.00012 -0.00315 0.00166 -0.00149 1.17026 D27 -0.93433 0.00022 -0.00322 0.00279 -0.00043 -0.93476 D28 3.11858 0.00026 0.03585 0.02229 0.05814 -3.10647 D29 0.99370 0.00070 0.03501 0.02438 0.05939 1.05309 D30 -1.10597 0.00067 0.03501 0.02434 0.05935 -1.04662 D31 0.98570 -0.00013 -0.01664 0.01173 -0.00491 0.98079 D32 -1.18534 -0.00058 -0.01946 0.01084 -0.00862 -1.19397 D33 3.04541 -0.00012 -0.01792 0.01378 -0.00413 3.04128 D34 -3.14064 0.00012 -0.01317 0.00975 -0.00343 3.13911 D35 0.97150 -0.00034 -0.01600 0.00885 -0.00715 0.96435 D36 -1.08093 0.00012 -0.01445 0.01180 -0.00265 -1.08359 D37 -1.11576 0.00031 -0.01331 0.01196 -0.00135 -1.11712 D38 2.99638 -0.00015 -0.01613 0.01106 -0.00507 2.99131 D39 0.94394 0.00031 -0.01459 0.01401 -0.00058 0.94337 D40 1.12377 0.00031 0.00082 0.00526 0.00607 1.12985 D41 -0.95716 0.00021 0.00050 0.00486 0.00537 -0.95179 D42 -3.06191 0.00022 0.00089 0.00435 0.00524 -3.05667 D43 -1.05294 0.00006 -0.00264 0.00630 0.00365 -1.04929 D44 -3.13387 -0.00004 -0.00295 0.00590 0.00295 -3.13092 D45 1.04457 -0.00003 -0.00256 0.00539 0.00282 1.04739 D46 -3.05402 -0.00003 -0.00090 0.00294 0.00204 -3.05198 D47 1.14824 -0.00014 -0.00121 0.00254 0.00133 1.14957 D48 -0.95652 -0.00013 -0.00082 0.00203 0.00121 -0.95531 D49 -1.23715 0.00064 -0.00119 0.00996 0.00877 -1.22838 D50 0.85715 0.00008 -0.00097 0.00899 0.00802 0.86518 D51 2.89017 -0.00020 -0.00188 0.01146 0.00957 2.89974 D52 2.09284 -0.00010 0.05438 -0.08000 -0.02562 2.06722 Item Value Threshold Converged? Maximum Force 0.003871 0.000450 NO RMS Force 0.000642 0.000300 NO Maximum Displacement 0.119363 0.001800 NO RMS Displacement 0.016674 0.001200 NO Predicted change in Energy=-1.089529D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.698290 -0.222696 2.189296 2 6 0 -1.163721 -0.958550 1.535749 3 1 0 -0.606682 -1.890965 1.617212 4 1 0 -2.180657 -1.130362 1.884972 5 6 0 -1.169366 -0.492222 0.090624 6 6 0 0.222820 -0.347499 -0.520303 7 1 0 0.124296 0.191155 -1.464449 8 1 0 0.563986 -1.356393 -0.755205 9 6 0 1.305603 0.318815 0.323962 10 1 0 1.419332 -0.204191 1.277026 11 6 0 1.091842 1.799078 0.571547 12 1 0 0.194675 1.955143 1.166367 13 1 0 0.965859 2.333164 -0.370005 14 1 0 1.944236 2.216156 1.104090 15 6 0 -2.045226 -1.376688 -0.781857 16 1 0 -1.662770 -2.396501 -0.766300 17 1 0 -2.048661 -1.019771 -1.809773 18 1 0 -3.068769 -1.385329 -0.409234 19 8 0 -1.820821 0.836985 0.175407 20 8 0 -1.971357 1.414654 -0.973715 21 8 0 2.560388 0.247042 -0.349573 22 8 0 2.994488 -1.111729 -0.334344 23 1 0 3.029602 -1.307438 -1.274632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088682 0.000000 3 H 1.766010 1.089186 0.000000 4 H 1.764619 1.088869 1.768506 0.000000 5 C 2.167713 1.518512 2.145591 2.156297 0.000000 6 C 2.864602 2.554061 2.763933 3.489258 1.527206 7 H 3.767993 3.461502 3.790275 4.275259 2.135139 8 H 3.398337 2.896846 2.698997 3.815061 2.113463 9 C 2.790751 3.032763 3.195693 4.085447 2.614900 10 H 2.305841 2.703360 2.658131 3.766605 2.862144 11 C 3.147898 3.690767 4.194618 4.584317 3.254906 12 H 2.566467 3.235937 3.954488 3.959663 3.001238 13 H 3.981437 4.359173 4.925970 5.194372 3.571299 14 H 3.756144 4.463684 4.861986 5.368771 4.249346 15 C 3.460301 2.514595 2.844191 2.681603 1.520077 16 H 3.793573 2.759743 2.655563 2.983380 2.145703 17 H 4.295508 3.461125 3.818705 3.698756 2.159393 18 H 3.704490 2.755777 3.228625 2.473284 2.157598 19 O 2.537469 2.346541 3.315817 2.631073 1.482691 20 O 3.782361 3.547081 4.416147 3.833145 2.326410 21 O 4.157583 4.344753 4.297632 5.419220 3.827708 22 O 4.560235 4.561953 4.169436 5.630971 4.231084 23 H 5.203138 5.060032 4.682501 6.096003 4.489971 6 7 8 9 10 6 C 0.000000 7 H 1.091452 0.000000 8 H 1.090615 1.758198 0.000000 9 C 1.526164 2.147137 2.126245 0.000000 10 H 2.163924 3.057630 2.487800 1.093069 0.000000 11 C 2.560299 2.768906 3.463510 1.515972 2.148962 12 H 2.854436 3.168248 3.846439 2.149738 2.484905 13 H 2.785795 2.548380 3.731315 2.157456 3.058843 14 H 3.489162 3.743020 4.257367 2.148570 2.482642 15 C 2.504331 2.762407 2.609426 3.914795 4.197250 16 H 2.795420 3.221333 2.457720 4.168075 4.298925 17 H 2.697092 2.511440 2.837490 4.194726 4.713860 18 H 3.453112 3.714088 3.649307 4.751506 4.937773 19 O 2.462413 2.624824 3.371089 3.172553 3.577177 20 O 2.850469 2.475789 3.762235 3.690974 4.379870 21 O 2.418027 2.679667 2.592521 1.425933 2.037509 22 O 2.881106 3.348529 2.478775 2.309146 2.429250 23 H 3.060804 3.274541 2.520211 2.858737 3.212644 11 12 13 14 15 11 C 0.000000 12 H 1.087693 0.000000 13 H 1.089789 1.760132 0.000000 14 H 1.088177 1.770019 1.773095 0.000000 15 C 4.664589 4.462492 4.795755 5.690442 0.000000 16 H 5.194286 5.110979 5.425539 6.146987 1.089281 17 H 4.845550 4.768656 4.733121 5.908049 1.088124 18 H 5.330391 4.928625 5.486981 6.355396 1.089295 19 O 3.092920 2.508885 3.209613 4.115849 2.422202 20 O 3.452362 3.092535 3.136138 4.504613 2.798903 21 O 2.326779 3.288202 2.625803 2.523922 4.902555 22 O 3.593535 4.415516 3.997986 3.774511 5.066477 23 H 4.100455 4.963841 4.281515 4.387716 5.099167 16 17 18 19 20 16 H 0.000000 17 H 1.770067 0.000000 18 H 1.768275 1.770809 0.000000 19 O 3.371531 2.727708 2.614930 0.000000 20 O 3.829249 2.575149 3.059879 1.294930 0.000000 21 O 4.999705 4.998033 5.861365 4.451811 4.721184 22 O 4.850493 5.255350 6.069889 5.219629 5.608121 23 H 4.843843 5.114478 6.159960 5.497978 5.701747 21 22 23 21 O 0.000000 22 O 1.426511 0.000000 23 H 1.868771 0.961081 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 -0.713467 -0.119238 2.225671 2 6 0 -1.183725 -0.883399 1.609112 3 1 0 -0.630861 -1.813467 1.734185 4 1 0 -2.200697 -1.033407 1.968138 5 6 0 -1.190305 -0.486972 0.143274 6 6 0 0.201224 -0.378371 -0.476575 7 1 0 0.103181 0.114795 -1.445308 8 1 0 0.537180 -1.398990 -0.663413 9 6 0 1.288912 0.322553 0.332633 10 1 0 1.402252 -0.154627 1.309493 11 6 0 1.082582 1.813996 0.509258 12 1 0 0.187433 2.002704 1.097623 13 1 0 0.957064 2.302853 -0.456611 14 1 0 1.938052 2.252102 1.019517 15 6 0 -2.072149 -1.408131 -0.684041 16 1 0 -1.694415 -2.427829 -0.620264 17 1 0 -2.076131 -1.100965 -1.727902 18 1 0 -3.094917 -1.394004 -0.309464 19 8 0 -1.835376 0.847857 0.165381 20 8 0 -1.985690 1.370397 -1.009864 21 8 0 2.541898 0.212558 -0.339090 22 8 0 2.969695 -1.145965 -0.259463 23 1 0 3.001876 -1.386758 -1.189334 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9427291 0.8314819 0.7285204 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 603.8013950876 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 = 603.7850218192 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.67D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p023.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.005191 -0.002902 -0.001792 Ang= 0.71 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) = -537.185254450 A.U. after 16 cycles NFock= 16 Conv=0.36D-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 0.000080754 0.000049959 0.000066684 2 6 0.000018102 0.000173398 -0.000129302 3 1 0.000061787 -0.000152125 -0.000029134 4 1 -0.000143827 -0.000000338 -0.000013573 5 6 -0.000195772 -0.000316339 -0.000145420 6 6 0.000105788 0.000213311 -0.000038162 7 1 -0.000061613 0.000134582 -0.000186963 8 1 -0.000154609 -0.000250884 0.000029713 9 6 -0.000708491 0.000294923 0.000513053 10 1 -0.000000187 -0.000077215 0.000035114 11 6 0.000000483 -0.000060867 -0.000239739 12 1 -0.000056302 0.000075360 0.000105979 13 1 -0.000029753 0.000070040 -0.000072299 14 1 0.000179137 -0.000011568 0.000035679 15 6 0.000203890 -0.000081558 -0.000012586 16 1 0.000052571 -0.000155546 0.000024096 17 1 -0.000013928 0.000051335 -0.000043638 18 1 -0.000108805 0.000046505 0.000095751 19 8 -0.000037229 -0.000399974 0.001797293 20 8 0.000090417 0.000549564 -0.001513607 21 8 0.000361472 0.000019441 0.000017675 22 8 0.000157540 0.000080214 0.000353677 23 1 0.000198576 -0.000252217 -0.000650291 ------------------------------------------------------------------- Cartesian Forces: Max 0.001797293 RMS 0.000348224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001577706 RMS 0.000233395 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= -1.05D-04 DEPred=-1.09D-04 R= 9.61D-01 TightC=F SS= 1.41D+00 RLast= 1.16D-01 DXNew= 1.4234D+00 3.4755D-01 Trust test= 9.61D-01 RLast= 1.16D-01 DXMaxT set to 8.46D-01 ITU= 1 0 1 1 0 Eigenvalues --- 0.00249 0.00287 0.00368 0.00377 0.00403 Eigenvalues --- 0.00491 0.00784 0.01151 0.03196 0.03897 Eigenvalues --- 0.04039 0.04722 0.04991 0.05549 0.05601 Eigenvalues --- 0.05652 0.05695 0.05712 0.05736 0.06077 Eigenvalues --- 0.07754 0.07841 0.09040 0.12579 0.15091 Eigenvalues --- 0.15957 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16095 0.16125 0.16651 Eigenvalues --- 0.16897 0.17565 0.20455 0.23225 0.24198 Eigenvalues --- 0.25662 0.28702 0.29312 0.29605 0.29987 Eigenvalues --- 0.30498 0.32992 0.34013 0.34060 0.34132 Eigenvalues --- 0.34178 0.34190 0.34200 0.34220 0.34264 Eigenvalues --- 0.34293 0.34362 0.34511 0.34897 0.37670 Eigenvalues --- 0.40856 0.51827 0.58886 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.17973528D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.90534 0.05179 0.04287 Iteration 1 RMS(Cart)= 0.00808888 RMS(Int)= 0.00011472 Iteration 2 RMS(Cart)= 0.00010743 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05731 0.00011 -0.00018 0.00083 0.00064 2.05796 R2 2.05826 0.00016 -0.00014 0.00084 0.00071 2.05897 R3 2.05766 0.00013 -0.00016 0.00084 0.00068 2.05835 R4 2.86957 -0.00012 -0.00024 0.00015 -0.00009 2.86948 R5 2.88600 0.00005 -0.00016 0.00044 0.00028 2.88628 R6 2.87253 -0.00003 -0.00038 0.00075 0.00037 2.87290 R7 2.80188 0.00013 -0.00003 0.00068 0.00065 2.80253 R8 2.06255 0.00023 -0.00018 0.00110 0.00091 2.06346 R9 2.06096 0.00018 -0.00020 0.00109 0.00089 2.06185 R10 2.88403 0.00019 -0.00016 0.00110 0.00094 2.88498 R11 2.06560 0.00007 -0.00021 0.00081 0.00060 2.06620 R12 2.86477 0.00003 -0.00021 0.00067 0.00046 2.86523 R13 2.69462 0.00077 -0.00015 0.00217 0.00202 2.69665 R14 2.05544 0.00012 -0.00018 0.00078 0.00060 2.05604 R15 2.05940 0.00010 -0.00015 0.00072 0.00057 2.05997 R16 2.05636 0.00015 -0.00016 0.00090 0.00074 2.05710 R17 2.05844 0.00016 -0.00016 0.00092 0.00076 2.05921 R18 2.05626 0.00006 -0.00019 0.00078 0.00059 2.05685 R19 2.05847 0.00013 -0.00014 0.00079 0.00065 2.05912 R20 2.44706 0.00158 -0.00025 0.00340 0.00315 2.45021 R21 2.69572 0.00027 0.00019 0.00081 0.00100 2.69672 R22 1.81618 0.00069 -0.00035 0.00227 0.00192 1.81810 A1 1.89134 0.00001 0.00006 0.00000 0.00006 1.89140 A2 1.88956 0.00004 -0.00003 0.00050 0.00047 1.89003 A3 1.94477 0.00005 -0.00002 0.00036 0.00034 1.94511 A4 1.89502 0.00004 0.00005 -0.00004 0.00001 1.89503 A5 1.91343 -0.00005 0.00005 -0.00061 -0.00055 1.91288 A6 1.92859 -0.00009 -0.00010 -0.00021 -0.00031 1.92828 A7 1.98932 0.00012 0.00012 -0.00019 -0.00007 1.98925 A8 1.94947 -0.00011 -0.00021 0.00041 0.00019 1.94966 A9 1.79520 -0.00001 0.00001 -0.00007 -0.00005 1.79514 A10 1.92921 -0.00002 -0.00009 0.00013 0.00004 1.92925 A11 1.91606 -0.00014 0.00013 -0.00061 -0.00048 1.91558 A12 1.87683 0.00015 0.00005 0.00032 0.00037 1.87720 A13 1.88654 0.00000 -0.00005 0.00051 0.00047 1.88700 A14 1.85841 -0.00019 0.00000 -0.00226 -0.00225 1.85616 A15 2.05650 0.00001 0.00036 -0.00105 -0.00069 2.05581 A16 1.87388 0.00003 -0.00003 0.00078 0.00074 1.87462 A17 1.90404 -0.00001 0.00006 0.00063 0.00069 1.90473 A18 1.87663 0.00015 -0.00037 0.00148 0.00111 1.87774 A19 1.92544 -0.00010 0.00021 -0.00029 -0.00008 1.92536 A20 2.00052 0.00010 0.00003 0.00091 0.00094 2.00145 A21 1.91883 0.00020 0.00005 0.00001 0.00006 1.91889 A22 1.91716 0.00009 -0.00016 0.00141 0.00124 1.91840 A23 1.87151 0.00002 -0.00031 0.00080 0.00049 1.87200 A24 1.82386 -0.00032 0.00015 -0.00294 -0.00279 1.82107 A25 1.92380 0.00011 0.00002 0.00066 0.00068 1.92449 A26 1.93236 0.00005 -0.00023 0.00098 0.00075 1.93311 A27 1.92168 -0.00016 0.00003 -0.00129 -0.00126 1.92042 A28 1.88263 -0.00004 0.00008 0.00002 0.00010 1.88273 A29 1.90021 0.00001 0.00004 -0.00012 -0.00008 1.90013 A30 1.90238 0.00003 0.00006 -0.00024 -0.00018 1.90219 A31 1.91160 0.00001 -0.00015 0.00061 0.00046 1.91206 A32 1.93176 -0.00001 -0.00006 0.00009 0.00002 1.93178 A33 1.92803 -0.00011 0.00005 -0.00096 -0.00090 1.92713 A34 1.89831 0.00003 0.00003 0.00035 0.00038 1.89870 A35 1.89400 0.00004 0.00004 0.00009 0.00013 1.89412 A36 1.89947 0.00004 0.00009 -0.00016 -0.00007 1.89939 A37 1.98259 -0.00071 0.00021 -0.00377 -0.00355 1.97904 A38 1.88671 0.00098 -0.00016 0.00289 0.00273 1.88944 A39 1.76668 0.00029 -0.00014 0.00092 0.00078 1.76746 D1 1.13103 -0.00005 0.00129 -0.00789 -0.00660 1.12443 D2 -2.95009 -0.00007 0.00109 -0.00752 -0.00643 -2.95652 D3 -0.94210 0.00006 0.00106 -0.00701 -0.00595 -0.94804 D4 -0.96262 -0.00006 0.00120 -0.00772 -0.00652 -0.96914 D5 1.23945 -0.00008 0.00100 -0.00735 -0.00636 1.23309 D6 -3.03574 0.00005 0.00097 -0.00684 -0.00587 -3.04162 D7 -3.05064 -0.00003 0.00117 -0.00715 -0.00599 -3.05663 D8 -0.84858 -0.00005 0.00096 -0.00679 -0.00582 -0.85440 D9 1.15942 0.00008 0.00094 -0.00628 -0.00534 1.15408 D10 -2.92875 -0.00003 0.00036 0.00302 0.00338 -2.92537 D11 1.34571 0.00002 0.00042 0.00300 0.00342 1.34913 D12 -0.76168 -0.00003 0.00067 0.00353 0.00420 -0.75748 D13 1.14178 0.00003 0.00063 0.00251 0.00314 1.14492 D14 -0.86695 0.00008 0.00069 0.00249 0.00318 -0.86377 D15 -2.97433 0.00003 0.00094 0.00302 0.00396 -2.97037 D16 -0.92584 -0.00006 0.00054 0.00242 0.00296 -0.92288 D17 -2.93456 -0.00001 0.00060 0.00240 0.00300 -2.93156 D18 1.24124 -0.00006 0.00085 0.00293 0.00378 1.24502 D19 -1.06280 0.00000 -0.00038 0.00007 -0.00031 -1.06311 D20 3.12748 -0.00004 -0.00028 -0.00081 -0.00109 3.12638 D21 1.02246 -0.00001 -0.00039 -0.00003 -0.00042 1.02203 D22 1.17180 0.00006 -0.00046 0.00024 -0.00022 1.17159 D23 -0.92111 0.00003 -0.00036 -0.00064 -0.00100 -0.92211 D24 -3.02613 0.00005 -0.00047 0.00014 -0.00033 -3.02646 D25 -3.02001 -0.00002 -0.00032 -0.00023 -0.00055 -3.02056 D26 1.17026 -0.00006 -0.00022 -0.00111 -0.00133 1.16893 D27 -0.93476 -0.00003 -0.00033 -0.00033 -0.00066 -0.93542 D28 -3.10647 -0.00008 -0.00136 -0.01359 -0.01494 -3.12141 D29 1.05309 -0.00015 -0.00157 -0.01303 -0.01460 1.03849 D30 -1.04662 -0.00014 -0.00157 -0.01303 -0.01460 -1.06121 D31 0.98079 -0.00004 -0.00146 0.00140 -0.00006 0.98074 D32 -1.19397 -0.00015 -0.00143 -0.00094 -0.00238 -1.19635 D33 3.04128 0.00006 -0.00168 0.00221 0.00053 3.04181 D34 3.13911 -0.00003 -0.00120 0.00185 0.00065 3.13976 D35 0.96435 -0.00014 -0.00117 -0.00050 -0.00167 0.96268 D36 -1.08359 0.00006 -0.00142 0.00266 0.00124 -1.08235 D37 -1.11712 0.00008 -0.00141 0.00390 0.00249 -1.11463 D38 2.99131 -0.00003 -0.00139 0.00155 0.00017 2.99147 D39 0.94337 0.00018 -0.00163 0.00471 0.00308 0.94644 D40 1.12985 0.00002 -0.00048 0.00862 0.00814 1.13799 D41 -0.95179 -0.00003 -0.00045 0.00755 0.00710 -0.94469 D42 -3.05667 0.00001 -0.00039 0.00807 0.00767 -3.04899 D43 -1.04929 0.00001 -0.00065 0.00718 0.00653 -1.04276 D44 -3.13092 -0.00004 -0.00062 0.00611 0.00549 -3.12543 D45 1.04739 0.00000 -0.00056 0.00663 0.00606 1.05345 D46 -3.05198 0.00011 -0.00030 0.00714 0.00684 -3.04514 D47 1.14957 0.00005 -0.00027 0.00607 0.00581 1.15537 D48 -0.95531 0.00009 -0.00021 0.00659 0.00638 -0.94893 D49 -1.22838 0.00004 -0.00097 0.00559 0.00462 -1.22376 D50 0.86518 0.00005 -0.00087 0.00572 0.00485 0.87003 D51 2.89974 0.00001 -0.00112 0.00628 0.00515 2.90489 D52 2.06722 0.00023 0.00871 0.02500 0.03372 2.10094 Item Value Threshold Converged? Maximum Force 0.001578 0.000450 NO RMS Force 0.000233 0.000300 YES Maximum Displacement 0.055902 0.001800 NO RMS Displacement 0.008073 0.001200 NO Predicted change in Energy=-1.775847D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.696466 -0.220636 2.188175 2 6 0 -1.166872 -0.955646 1.536676 3 1 0 -0.614155 -1.890999 1.618893 4 1 0 -2.184520 -1.121922 1.887629 5 6 0 -1.172533 -0.492764 0.090494 6 6 0 0.219880 -0.347952 -0.520259 7 1 0 0.122042 0.191607 -1.464520 8 1 0 0.558829 -1.358111 -0.755120 9 6 0 1.302702 0.316843 0.326054 10 1 0 1.415585 -0.207932 1.278609 11 6 0 1.092129 1.797751 0.574005 12 1 0 0.198862 1.955995 1.174669 13 1 0 0.961551 2.332315 -0.366998 14 1 0 1.949106 2.213087 1.101327 15 6 0 -2.047330 -1.380085 -0.780493 16 1 0 -1.663982 -2.399965 -0.763069 17 1 0 -2.051567 -1.024725 -1.809278 18 1 0 -3.070986 -1.388577 -0.407178 19 8 0 -1.824823 0.836617 0.172124 20 8 0 -1.957800 1.416357 -0.979997 21 8 0 2.558735 0.246374 -0.347560 22 8 0 2.993234 -1.112902 -0.342254 23 1 0 3.059184 -1.292870 -1.285067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089023 0.000000 3 H 1.766627 1.089560 0.000000 4 H 1.765488 1.089231 1.769108 0.000000 5 C 2.168169 1.518464 2.145426 2.156305 0.000000 6 C 2.862083 2.554086 2.766331 3.489713 1.527352 7 H 3.765911 3.461888 3.792977 4.275803 2.135968 8 H 3.395968 2.896955 2.701074 3.816526 2.112227 9 C 2.784431 3.030451 3.196928 4.082803 2.614908 10 H 2.299616 2.700880 2.658637 3.763912 2.862010 11 C 3.143008 3.689311 4.196436 4.581105 3.257136 12 H 2.562524 3.236345 3.956981 3.957575 3.008750 13 H 3.974354 4.354865 4.925749 5.187761 3.569970 14 H 3.755436 4.465391 4.866386 5.369117 4.253004 15 C 3.461524 2.514882 2.841141 2.684091 1.520272 16 H 3.794127 2.760797 2.652344 2.988403 2.146511 17 H 4.296800 3.461628 3.816929 3.700574 2.159819 18 H 3.706520 2.755295 3.223882 2.474484 2.157379 19 O 2.540754 2.346723 3.316436 2.628348 1.483037 20 O 3.782594 3.547620 4.415679 3.836345 2.325368 21 O 4.152636 4.344576 4.301458 5.419112 3.828913 22 O 4.562137 4.567448 4.179089 5.637516 4.233846 23 H 5.226663 5.092691 4.720611 6.131203 4.521036 6 7 8 9 10 6 C 0.000000 7 H 1.091936 0.000000 8 H 1.091086 1.759448 0.000000 9 C 1.526664 2.148441 2.127852 0.000000 10 H 2.164542 3.059026 2.488573 1.093386 0.000000 11 C 2.561693 2.770623 3.465609 1.516215 2.150315 12 H 2.860314 3.175576 3.851878 2.150681 2.484713 13 H 2.785210 2.547933 3.732569 2.158433 3.060559 14 H 3.489797 3.742742 4.258253 2.148168 2.485439 15 C 2.504648 2.764830 2.606374 3.914936 4.195905 16 H 2.796185 3.224618 2.454875 4.167547 4.296183 17 H 2.697973 2.514537 2.834883 4.196495 4.714163 18 H 3.453330 3.716232 3.646580 4.751341 4.936104 19 O 2.462399 2.623915 3.370224 3.174158 3.579893 20 O 2.840147 2.461812 3.752554 3.680431 4.372567 21 O 2.419357 2.681057 2.596171 1.427003 2.039023 22 O 2.882417 3.347382 2.481313 2.312726 2.436215 23 H 3.088600 3.295857 2.556732 2.876128 3.232792 11 12 13 14 15 11 C 0.000000 12 H 1.088009 0.000000 13 H 1.090090 1.760695 0.000000 14 H 1.088569 1.770545 1.773544 0.000000 15 C 4.667923 4.471853 4.796484 5.694175 0.000000 16 H 5.196608 5.118535 5.426304 6.149035 1.089685 17 H 4.850694 4.780487 4.735902 5.912734 1.088438 18 H 5.333567 4.937642 5.487077 6.359945 1.089637 19 O 3.097401 2.520596 3.208060 4.123182 2.422965 20 O 3.444191 3.095963 3.120474 4.497844 2.804978 21 O 2.325292 3.287702 2.627265 2.517713 4.903940 22 O 3.595223 4.419015 3.999733 3.773106 5.066628 23 H 4.108210 4.978641 4.287759 4.383934 5.132123 16 17 18 19 20 16 H 0.000000 17 H 1.770893 0.000000 18 H 1.768961 1.771296 0.000000 19 O 3.372821 2.727996 2.615340 0.000000 20 O 3.833758 2.579802 3.071638 1.296597 0.000000 21 O 5.000710 5.000719 5.862625 4.453542 4.708282 22 O 4.850080 5.254517 6.070830 5.222919 5.596124 23 H 4.879185 5.144558 6.193451 5.523735 5.709913 21 22 23 21 O 0.000000 22 O 1.427042 0.000000 23 H 1.870465 0.962099 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 -0.713420 -0.113758 2.224846 2 6 0 -1.188768 -0.877222 1.610730 3 1 0 -0.641171 -1.810507 1.738232 4 1 0 -2.206869 -1.020321 1.970477 5 6 0 -1.193737 -0.485915 0.143560 6 6 0 0.198663 -0.379129 -0.475005 7 1 0 0.102604 0.113936 -1.444533 8 1 0 0.531665 -1.401500 -0.660302 9 6 0 1.286281 0.320325 0.336509 10 1 0 1.397479 -0.157652 1.313579 11 6 0 1.084295 1.812788 0.511621 12 1 0 0.192710 2.005379 1.104705 13 1 0 0.955472 2.301209 -0.454373 14 1 0 1.944264 2.248691 1.017017 15 6 0 -2.074606 -1.410007 -0.681880 16 1 0 -1.696931 -2.429943 -0.614765 17 1 0 -2.078204 -1.105594 -1.726876 18 1 0 -3.097805 -1.394382 -0.307544 19 8 0 -1.838495 0.849526 0.160452 20 8 0 -1.969741 1.372710 -1.018623 21 8 0 2.541020 0.209775 -0.334124 22 8 0 2.967938 -1.150027 -0.262491 23 1 0 3.031652 -1.376460 -1.195391 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9396257 0.8316905 0.7289402 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 603.6617115802 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 = 603.6453512658 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.67D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p023.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000640 0.000628 0.000710 Ang= 0.13 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) = -537.185265465 A.U. after 15 cycles NFock= 15 Conv=0.31D-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 -0.000091560 -0.000111404 -0.000068609 2 6 -0.000026558 -0.000018819 0.000016939 3 1 -0.000065321 0.000049250 0.000003368 4 1 0.000080991 0.000017894 -0.000051787 5 6 0.000052967 0.000055137 0.000039182 6 6 0.000179874 -0.000132375 -0.000011830 7 1 0.000001148 -0.000103531 0.000179070 8 1 0.000092135 0.000176489 0.000030940 9 6 -0.000177137 -0.000227740 -0.000217368 10 1 0.000051587 0.000084385 -0.000123977 11 6 -0.000008870 0.000002164 -0.000055024 12 1 0.000035927 -0.000005737 -0.000026344 13 1 0.000004048 -0.000119780 0.000093753 14 1 -0.000067419 -0.000060128 -0.000037242 15 6 -0.000023157 -0.000012086 0.000069695 16 1 -0.000030854 0.000123967 0.000009653 17 1 0.000027996 -0.000009941 0.000128636 18 1 0.000061765 -0.000008417 -0.000023839 19 8 0.000052681 -0.000115805 -0.000027404 20 8 -0.000114097 0.000195679 -0.000049744 21 8 0.000194200 0.000148184 -0.000074078 22 8 -0.000075009 -0.000147188 -0.000175661 23 1 -0.000155336 0.000219803 0.000371670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371670 RMS 0.000109400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000584998 RMS 0.000112500 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= -1.10D-05 DEPred=-1.78D-05 R= 6.20D-01 TightC=F SS= 1.41D+00 RLast= 5.30D-02 DXNew= 1.4234D+00 1.5905D-01 Trust test= 6.20D-01 RLast= 5.30D-02 DXMaxT set to 8.46D-01 ITU= 1 1 0 1 1 0 Eigenvalues --- 0.00244 0.00300 0.00334 0.00376 0.00407 Eigenvalues --- 0.00557 0.00780 0.01123 0.03244 0.03882 Eigenvalues --- 0.04044 0.04721 0.04999 0.05555 0.05600 Eigenvalues --- 0.05653 0.05692 0.05717 0.05738 0.06080 Eigenvalues --- 0.07768 0.07982 0.09147 0.12719 0.15507 Eigenvalues --- 0.15804 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16018 0.16092 0.16141 0.16495 Eigenvalues --- 0.16899 0.17461 0.20785 0.23288 0.25549 Eigenvalues --- 0.27068 0.29303 0.29377 0.29918 0.30000 Eigenvalues --- 0.30666 0.33204 0.34017 0.34101 0.34136 Eigenvalues --- 0.34177 0.34197 0.34210 0.34250 0.34279 Eigenvalues --- 0.34283 0.34424 0.34508 0.35958 0.37678 Eigenvalues --- 0.41038 0.52184 0.56767 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.73192389D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.74140 0.30174 -0.00850 -0.03464 Iteration 1 RMS(Cart)= 0.00631418 RMS(Int)= 0.00001965 Iteration 2 RMS(Cart)= 0.00002094 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05796 -0.00016 -0.00007 -0.00022 -0.00029 2.05766 R2 2.05897 -0.00007 -0.00012 0.00003 -0.00009 2.05888 R3 2.05835 -0.00009 -0.00010 -0.00004 -0.00014 2.05821 R4 2.86948 -0.00008 0.00018 -0.00039 -0.00022 2.86926 R5 2.88628 0.00007 0.00004 0.00029 0.00033 2.88661 R6 2.87290 -0.00018 0.00014 -0.00061 -0.00047 2.87243 R7 2.80253 0.00009 -0.00021 0.00045 0.00024 2.80277 R8 2.06346 -0.00021 -0.00014 -0.00021 -0.00034 2.06312 R9 2.06185 -0.00014 -0.00013 -0.00009 -0.00022 2.06163 R10 2.88498 -0.00032 -0.00017 -0.00036 -0.00053 2.88445 R11 2.06620 -0.00014 -0.00004 -0.00023 -0.00027 2.06593 R12 2.86523 -0.00018 0.00000 -0.00036 -0.00036 2.86487 R13 2.69665 -0.00010 -0.00047 0.00058 0.00012 2.69676 R14 2.05604 -0.00004 -0.00006 -0.00003 -0.00009 2.05595 R15 2.05997 -0.00014 -0.00007 -0.00019 -0.00026 2.05972 R16 2.05710 -0.00009 -0.00011 -0.00002 -0.00013 2.05697 R17 2.05921 -0.00013 -0.00012 -0.00007 -0.00020 2.05901 R18 2.05685 -0.00012 -0.00006 -0.00016 -0.00022 2.05663 R19 2.05912 -0.00007 -0.00010 0.00002 -0.00008 2.05904 R20 2.45021 0.00014 -0.00077 0.00126 0.00049 2.45070 R21 2.69672 -0.00014 -0.00052 0.00023 -0.00029 2.69643 R22 1.81810 -0.00042 -0.00033 -0.00003 -0.00037 1.81774 A1 1.89140 -0.00001 -0.00005 0.00022 0.00017 1.89157 A2 1.89003 -0.00001 -0.00012 0.00006 -0.00005 1.88998 A3 1.94511 0.00005 -0.00007 0.00041 0.00034 1.94545 A4 1.89503 0.00000 -0.00004 -0.00011 -0.00014 1.89489 A5 1.91288 0.00002 0.00013 -0.00004 0.00009 1.91297 A6 1.92828 -0.00005 0.00014 -0.00055 -0.00041 1.92787 A7 1.98925 0.00010 -0.00004 0.00059 0.00056 1.98980 A8 1.94966 -0.00012 0.00005 -0.00100 -0.00095 1.94871 A9 1.79514 -0.00002 0.00002 -0.00006 -0.00004 1.79510 A10 1.92925 0.00001 0.00004 -0.00006 -0.00003 1.92922 A11 1.91558 0.00001 -0.00002 0.00068 0.00065 1.91624 A12 1.87720 0.00002 -0.00005 -0.00014 -0.00019 1.87701 A13 1.88700 -0.00003 -0.00014 -0.00035 -0.00049 1.88651 A14 1.85616 0.00012 0.00063 0.00003 0.00066 1.85681 A15 2.05581 -0.00002 -0.00001 0.00028 0.00026 2.05608 A16 1.87462 0.00000 -0.00019 0.00023 0.00004 1.87466 A17 1.90473 -0.00001 -0.00027 -0.00023 -0.00051 1.90422 A18 1.87774 -0.00006 -0.00001 0.00007 0.00006 1.87780 A19 1.92536 0.00005 -0.00013 0.00041 0.00028 1.92564 A20 2.00145 -0.00012 -0.00034 0.00030 -0.00004 2.00141 A21 1.91889 0.00007 0.00002 0.00040 0.00042 1.91931 A22 1.91840 0.00003 -0.00025 0.00038 0.00013 1.91853 A23 1.87200 -0.00006 0.00005 -0.00059 -0.00054 1.87146 A24 1.82107 0.00003 0.00071 -0.00103 -0.00032 1.82075 A25 1.92449 0.00002 -0.00018 0.00050 0.00032 1.92481 A26 1.93311 -0.00008 -0.00006 -0.00023 -0.00029 1.93281 A27 1.92042 -0.00002 0.00033 -0.00063 -0.00030 1.92012 A28 1.88273 0.00002 -0.00009 0.00016 0.00008 1.88281 A29 1.90013 0.00001 -0.00001 0.00004 0.00002 1.90015 A30 1.90219 0.00005 0.00001 0.00018 0.00019 1.90238 A31 1.91206 -0.00002 -0.00004 -0.00002 -0.00006 1.91200 A32 1.93178 -0.00006 0.00004 -0.00035 -0.00032 1.93147 A33 1.92713 0.00003 0.00022 -0.00017 0.00005 1.92718 A34 1.89870 0.00003 -0.00013 0.00027 0.00014 1.89884 A35 1.89412 0.00000 -0.00006 0.00014 0.00008 1.89420 A36 1.89939 0.00002 -0.00004 0.00015 0.00012 1.89951 A37 1.97904 0.00044 0.00092 0.00008 0.00100 1.98004 A38 1.88944 -0.00058 -0.00047 -0.00024 -0.00071 1.88873 A39 1.76746 -0.00032 0.00006 -0.00086 -0.00079 1.76667 D1 1.12443 0.00003 0.00107 -0.00112 -0.00005 1.12438 D2 -2.95652 0.00003 0.00112 -0.00156 -0.00043 -2.95696 D3 -0.94804 -0.00001 0.00110 -0.00219 -0.00110 -0.94914 D4 -0.96914 0.00000 0.00109 -0.00163 -0.00054 -0.96968 D5 1.23309 -0.00001 0.00115 -0.00207 -0.00092 1.23216 D6 -3.04162 -0.00005 0.00112 -0.00271 -0.00159 -3.04320 D7 -3.05663 0.00002 0.00097 -0.00114 -0.00017 -3.05680 D8 -0.85440 0.00002 0.00103 -0.00158 -0.00055 -0.85495 D9 1.15408 -0.00003 0.00100 -0.00221 -0.00121 1.15287 D10 -2.92537 -0.00004 -0.00143 -0.00702 -0.00845 -2.93382 D11 1.34913 -0.00009 -0.00146 -0.00714 -0.00860 1.34053 D12 -0.75748 -0.00010 -0.00193 -0.00743 -0.00936 -0.76684 D13 1.14492 0.00003 -0.00149 -0.00609 -0.00759 1.13734 D14 -0.86377 -0.00002 -0.00152 -0.00621 -0.00773 -0.87150 D15 -2.97037 -0.00003 -0.00200 -0.00650 -0.00850 -2.97887 D16 -0.92288 0.00000 -0.00144 -0.00630 -0.00774 -0.93061 D17 -2.93156 -0.00005 -0.00147 -0.00642 -0.00788 -2.93945 D18 1.24502 -0.00006 -0.00195 -0.00670 -0.00865 1.23637 D19 -1.06311 -0.00005 0.00044 -0.00111 -0.00067 -1.06378 D20 3.12638 -0.00004 0.00060 -0.00120 -0.00061 3.12578 D21 1.02203 -0.00004 0.00047 -0.00105 -0.00058 1.02146 D22 1.17159 0.00000 0.00045 -0.00115 -0.00070 1.17089 D23 -0.92211 0.00001 0.00061 -0.00125 -0.00064 -0.92274 D24 -3.02646 0.00001 0.00049 -0.00110 -0.00061 -3.02707 D25 -3.02056 0.00002 0.00042 -0.00046 -0.00004 -3.02060 D26 1.16893 0.00004 0.00057 -0.00055 0.00002 1.16896 D27 -0.93542 0.00003 0.00045 -0.00040 0.00005 -0.93536 D28 -3.12141 0.00010 0.00302 0.00089 0.00391 -3.11750 D29 1.03849 -0.00001 0.00307 -0.00010 0.00297 1.04146 D30 -1.06121 -0.00004 0.00306 -0.00033 0.00274 -1.05848 D31 0.98074 0.00006 0.00136 0.00015 0.00150 0.98224 D32 -1.19635 0.00007 0.00206 -0.00093 0.00113 -1.19521 D33 3.04181 0.00006 0.00136 -0.00009 0.00127 3.04308 D34 3.13976 -0.00001 0.00092 -0.00032 0.00060 3.14036 D35 0.96268 0.00000 0.00162 -0.00139 0.00023 0.96290 D36 -1.08235 -0.00001 0.00092 -0.00055 0.00036 -1.08199 D37 -1.11463 -0.00005 0.00054 -0.00013 0.00042 -1.11422 D38 2.99147 -0.00004 0.00125 -0.00120 0.00004 2.99151 D39 0.94644 -0.00005 0.00054 -0.00036 0.00018 0.94662 D40 1.13799 -0.00002 -0.00192 0.00391 0.00199 1.13997 D41 -0.94469 -0.00001 -0.00165 0.00353 0.00188 -0.94281 D42 -3.04899 -0.00001 -0.00184 0.00387 0.00203 -3.04696 D43 -1.04276 -0.00002 -0.00128 0.00282 0.00154 -1.04122 D44 -3.12543 -0.00001 -0.00102 0.00244 0.00142 -3.12400 D45 1.05345 -0.00001 -0.00121 0.00278 0.00157 1.05503 D46 -3.04514 0.00002 -0.00160 0.00386 0.00227 -3.04287 D47 1.15537 0.00003 -0.00133 0.00349 0.00216 1.15753 D48 -0.94893 0.00003 -0.00152 0.00383 0.00231 -0.94663 D49 -1.22376 -0.00003 -0.00071 0.00208 0.00137 -1.22239 D50 0.87003 0.00003 -0.00082 0.00244 0.00162 0.87165 D51 2.90489 0.00005 -0.00074 0.00213 0.00138 2.90628 D52 2.10094 -0.00014 -0.01491 0.00049 -0.01442 2.08652 Item Value Threshold Converged? Maximum Force 0.000585 0.000450 NO RMS Force 0.000113 0.000300 YES Maximum Displacement 0.020633 0.001800 NO RMS Displacement 0.006318 0.001200 NO Predicted change in Energy=-4.231975D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.695412 -0.231555 2.191237 2 6 0 -1.167423 -0.962316 1.536389 3 1 0 -0.617993 -1.899827 1.615357 4 1 0 -2.185883 -1.126696 1.885645 5 6 0 -1.170758 -0.493857 0.092118 6 6 0 0.222298 -0.350460 -0.517943 7 1 0 0.124495 0.185375 -1.464115 8 1 0 0.562760 -1.360926 -0.748723 9 6 0 1.303646 0.319177 0.325930 10 1 0 1.417514 -0.201659 1.280363 11 6 0 1.090702 1.800528 0.567965 12 1 0 0.198208 1.959951 1.169382 13 1 0 0.957741 2.330554 -0.375112 14 1 0 1.947856 2.219384 1.092064 15 6 0 -2.047298 -1.376241 -0.781699 16 1 0 -1.665952 -2.396814 -0.767881 17 1 0 -2.050730 -1.017078 -1.809041 18 1 0 -3.070906 -1.383984 -0.408358 19 8 0 -1.820649 0.836549 0.178322 20 8 0 -1.956152 1.420173 -0.971832 21 8 0 2.560267 0.248454 -0.346687 22 8 0 2.995441 -1.110424 -0.337148 23 1 0 3.049035 -1.296453 -1.279370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088868 0.000000 3 H 1.766569 1.089512 0.000000 4 H 1.765267 1.089156 1.768916 0.000000 5 C 2.168192 1.518349 2.145357 2.155853 0.000000 6 C 2.862864 2.554599 2.767236 3.489859 1.527528 7 H 3.769307 3.462553 3.792427 4.275543 2.135626 8 H 3.391436 2.893814 2.696936 3.814419 2.112795 9 C 2.789069 3.035394 3.206134 4.086572 2.615027 10 H 2.301096 2.706667 2.671944 3.769155 2.862945 11 C 3.155087 3.697334 4.208241 4.587039 3.256506 12 H 2.577875 3.246427 3.970260 3.965389 3.009275 13 H 3.985407 4.360407 4.933663 5.190951 3.567368 14 H 3.768574 4.474997 4.881118 5.377157 4.252919 15 C 3.460672 2.513771 2.839530 2.682574 1.520026 16 H 3.792977 2.759706 2.650478 2.987428 2.146173 17 H 4.296063 3.460510 3.815558 3.698782 2.159286 18 H 3.705261 2.753741 3.221536 2.472229 2.157166 19 O 2.541423 2.346692 3.316505 2.627294 1.483162 20 O 3.784532 3.548172 4.416630 3.834644 2.326445 21 O 4.155829 4.348288 4.308836 5.422203 3.829376 22 O 4.559335 4.567441 4.182384 5.638013 4.233395 23 H 5.215362 5.081207 4.710690 6.119681 4.509078 6 7 8 9 10 6 C 0.000000 7 H 1.091754 0.000000 8 H 1.090969 1.759235 0.000000 9 C 1.526385 2.147688 2.127566 0.000000 10 H 2.164391 3.058407 2.488311 1.093242 0.000000 11 C 2.561264 2.769770 3.465138 1.516023 2.150132 12 H 2.861057 3.176454 3.852304 2.150707 2.484267 13 H 2.783723 2.545981 3.731303 2.157950 3.060080 14 H 3.489093 3.741108 4.257418 2.147732 2.485592 15 C 2.504568 2.760620 2.610311 3.915368 4.199603 16 H 2.795625 3.218406 2.457760 4.170317 4.303693 17 H 2.697771 2.509277 2.841273 4.194701 4.715722 18 H 3.453313 3.713233 3.649644 4.751488 4.939188 19 O 2.463211 2.627778 3.371787 3.170281 3.574643 20 O 2.843731 2.469041 3.758884 3.677317 4.368563 21 O 2.419530 2.680599 2.596492 1.427065 2.038572 22 O 2.881068 3.345367 2.479936 2.312056 2.435580 23 H 3.076542 3.283729 2.543090 2.869431 3.226866 11 12 13 14 15 11 C 0.000000 12 H 1.087963 0.000000 13 H 1.089954 1.760596 0.000000 14 H 1.088501 1.770467 1.773497 0.000000 15 C 4.664815 4.469809 4.789144 5.692167 0.000000 16 H 5.196278 5.119519 5.420889 6.150470 1.089580 17 H 4.843310 4.774036 4.723737 5.905911 1.088320 18 H 5.330413 4.935409 5.479862 6.357947 1.089595 19 O 3.091447 2.513964 3.202779 4.116891 2.422694 20 O 3.434962 3.085032 3.110570 4.487726 2.804352 21 O 2.324897 3.287402 2.627554 2.515873 4.904949 22 O 3.594566 4.418297 3.999249 3.771963 5.069270 23 H 4.103536 4.972702 4.283267 4.381484 5.121196 16 17 18 19 20 16 H 0.000000 17 H 1.770802 0.000000 18 H 1.768891 1.771240 0.000000 19 O 3.372516 2.727358 2.614976 0.000000 20 O 3.833432 2.578770 3.069767 1.296855 0.000000 21 O 5.003576 5.000134 5.863341 4.451283 4.707630 22 O 4.854782 5.257283 6.072929 5.220262 5.596876 23 H 4.868626 5.134803 6.182232 5.512566 5.703204 21 22 23 21 O 0.000000 22 O 1.426890 0.000000 23 H 1.869633 0.961905 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 -0.714849 -0.132690 2.226066 2 6 0 -1.191795 -0.889649 1.605447 3 1 0 -0.648045 -1.825936 1.726848 4 1 0 -2.210984 -1.031675 1.962299 5 6 0 -1.193325 -0.487542 0.141312 6 6 0 0.200134 -0.380671 -0.475286 7 1 0 0.104913 0.112039 -1.444871 8 1 0 0.534246 -1.402682 -0.659887 9 6 0 1.286170 0.320112 0.336674 10 1 0 1.397553 -0.157338 1.313819 11 6 0 1.082457 1.812239 0.510980 12 1 0 0.191394 2.004402 1.104903 13 1 0 0.952046 2.299504 -0.455232 14 1 0 1.942538 2.249296 1.015039 15 6 0 -2.075879 -1.403468 -0.690948 16 1 0 -1.700766 -2.424669 -0.630764 17 1 0 -2.077869 -1.091523 -1.733603 18 1 0 -3.099242 -1.387893 -0.317180 19 8 0 -1.835013 0.849374 0.167033 20 8 0 -1.967791 1.380751 -1.008485 21 8 0 2.541843 0.211073 -0.332587 22 8 0 2.968714 -1.148600 -0.261269 23 1 0 3.020480 -1.377737 -1.194048 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9399665 0.8324062 0.7286936 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 603.7121991368 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 = 603.6958370944 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.67D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p023.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002106 0.000188 0.000175 Ang= -0.24 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) = -537.185268985 A.U. after 14 cycles NFock= 14 Conv=0.46D-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 -0.000022526 -0.000037270 -0.000008531 2 6 0.000053246 0.000034908 0.000030808 3 1 -0.000021685 0.000044235 -0.000004439 4 1 0.000042445 0.000016277 -0.000018117 5 6 -0.000011533 0.000046895 -0.000027436 6 6 -0.000001128 0.000027751 0.000006781 7 1 0.000005311 -0.000015581 0.000042458 8 1 -0.000017996 0.000057469 0.000033539 9 6 -0.000101419 -0.000035965 -0.000035503 10 1 -0.000009331 0.000025240 -0.000023459 11 6 -0.000040771 0.000043626 0.000032081 12 1 0.000061000 -0.000007628 -0.000011349 13 1 0.000000510 -0.000037005 0.000035074 14 1 -0.000032493 -0.000028581 -0.000022260 15 6 -0.000005302 -0.000024978 -0.000034982 16 1 -0.000016415 0.000051669 -0.000005481 17 1 -0.000012639 -0.000026385 0.000044305 18 1 0.000047114 -0.000009462 -0.000017885 19 8 0.000024367 -0.000031636 -0.000130626 20 8 0.000028006 -0.000061100 0.000124625 21 8 0.000037343 -0.000022705 -0.000000607 22 8 -0.000001885 -0.000035644 -0.000197184 23 1 -0.000004218 0.000025870 0.000188188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000197184 RMS 0.000050690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000189524 RMS 0.000036035 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= -3.52D-06 DEPred=-4.23D-06 R= 8.32D-01 TightC=F SS= 1.41D+00 RLast= 3.04D-02 DXNew= 1.4234D+00 9.1099D-02 Trust test= 8.32D-01 RLast= 3.04D-02 DXMaxT set to 8.46D-01 ITU= 1 1 1 0 1 1 0 Eigenvalues --- 0.00234 0.00312 0.00348 0.00378 0.00406 Eigenvalues --- 0.00605 0.00784 0.01116 0.03367 0.03901 Eigenvalues --- 0.04036 0.04715 0.05036 0.05554 0.05604 Eigenvalues --- 0.05650 0.05684 0.05719 0.05739 0.06064 Eigenvalues --- 0.07808 0.08087 0.09136 0.12704 0.15621 Eigenvalues --- 0.15768 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16065 0.16093 0.16190 0.16696 Eigenvalues --- 0.16917 0.17565 0.20950 0.23368 0.25628 Eigenvalues --- 0.26844 0.29041 0.29431 0.29837 0.30082 Eigenvalues --- 0.30500 0.33599 0.34051 0.34133 0.34150 Eigenvalues --- 0.34183 0.34201 0.34233 0.34271 0.34278 Eigenvalues --- 0.34347 0.34500 0.34786 0.35534 0.36530 Eigenvalues --- 0.41470 0.53440 0.57548 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.72080524D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80898 0.13373 0.04367 0.01182 0.00179 Iteration 1 RMS(Cart)= 0.00231554 RMS(Int)= 0.00000128 Iteration 2 RMS(Cart)= 0.00000212 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05766 -0.00004 0.00000 -0.00010 -0.00011 2.05755 R2 2.05888 -0.00005 -0.00004 -0.00007 -0.00011 2.05877 R3 2.05821 -0.00005 -0.00003 -0.00008 -0.00011 2.05809 R4 2.86926 -0.00002 0.00003 -0.00006 -0.00004 2.86923 R5 2.88661 -0.00012 -0.00009 -0.00018 -0.00027 2.88634 R6 2.87243 0.00001 0.00003 -0.00001 0.00002 2.87246 R7 2.80277 -0.00011 -0.00010 -0.00015 -0.00025 2.80252 R8 2.06312 -0.00004 -0.00001 -0.00012 -0.00013 2.06299 R9 2.06163 -0.00007 -0.00004 -0.00013 -0.00016 2.06147 R10 2.88445 -0.00011 0.00003 -0.00041 -0.00039 2.88406 R11 2.06593 -0.00003 -0.00001 -0.00008 -0.00008 2.06584 R12 2.86487 -0.00002 0.00002 -0.00010 -0.00008 2.86479 R13 2.69676 0.00003 -0.00016 0.00025 0.00009 2.69685 R14 2.05595 -0.00006 -0.00004 -0.00008 -0.00012 2.05583 R15 2.05972 -0.00005 0.00000 -0.00013 -0.00013 2.05959 R16 2.05697 -0.00005 -0.00004 -0.00007 -0.00011 2.05686 R17 2.05901 -0.00005 -0.00003 -0.00011 -0.00014 2.05887 R18 2.05663 -0.00005 -0.00002 -0.00011 -0.00012 2.05650 R19 2.05904 -0.00005 -0.00004 -0.00007 -0.00011 2.05892 R20 2.45070 -0.00014 -0.00033 0.00021 -0.00012 2.45058 R21 2.69643 0.00001 -0.00002 -0.00006 -0.00008 2.69635 R22 1.81774 -0.00019 -0.00009 -0.00022 -0.00030 1.81743 A1 1.89157 -0.00001 -0.00003 0.00001 -0.00002 1.89155 A2 1.88998 -0.00001 -0.00002 -0.00004 -0.00006 1.88991 A3 1.94545 0.00003 -0.00009 0.00029 0.00021 1.94566 A4 1.89489 0.00001 0.00003 -0.00003 0.00000 1.89488 A5 1.91297 -0.00001 0.00003 -0.00004 -0.00001 1.91296 A6 1.92787 -0.00001 0.00009 -0.00020 -0.00011 1.92776 A7 1.98980 -0.00003 -0.00008 -0.00013 -0.00021 1.98959 A8 1.94871 0.00003 0.00014 -0.00001 0.00013 1.94885 A9 1.79510 -0.00001 0.00002 -0.00009 -0.00007 1.79503 A10 1.92922 0.00000 -0.00001 0.00003 0.00002 1.92925 A11 1.91624 0.00001 -0.00010 0.00010 0.00000 1.91624 A12 1.87701 0.00000 0.00004 0.00010 0.00014 1.87715 A13 1.88651 0.00001 0.00005 0.00010 0.00014 1.88666 A14 1.85681 0.00001 0.00002 -0.00007 -0.00005 1.85677 A15 2.05608 -0.00002 0.00003 -0.00018 -0.00015 2.05593 A16 1.87466 0.00000 -0.00006 0.00019 0.00013 1.87479 A17 1.90422 0.00002 0.00005 0.00014 0.00019 1.90441 A18 1.87780 -0.00002 -0.00010 -0.00015 -0.00025 1.87755 A19 1.92564 0.00000 -0.00004 -0.00005 -0.00008 1.92556 A20 2.00141 0.00003 -0.00007 0.00021 0.00015 2.00156 A21 1.91931 -0.00003 -0.00006 0.00006 0.00000 1.91932 A22 1.91853 -0.00003 -0.00012 -0.00005 -0.00017 1.91836 A23 1.87146 0.00000 0.00004 -0.00016 -0.00012 1.87134 A24 1.82075 0.00003 0.00026 -0.00003 0.00022 1.82097 A25 1.92481 0.00001 -0.00010 0.00016 0.00007 1.92488 A26 1.93281 -0.00002 -0.00001 -0.00005 -0.00006 1.93275 A27 1.92012 -0.00002 0.00014 -0.00028 -0.00014 1.91998 A28 1.88281 0.00001 -0.00002 0.00012 0.00010 1.88291 A29 1.90015 0.00000 0.00000 -0.00007 -0.00006 1.90009 A30 1.90238 0.00002 -0.00002 0.00011 0.00009 1.90247 A31 1.91200 0.00000 -0.00003 0.00001 -0.00002 1.91198 A32 1.93147 0.00002 0.00005 0.00004 0.00010 1.93156 A33 1.92718 0.00001 0.00005 -0.00001 0.00004 1.92722 A34 1.89884 -0.00001 -0.00005 0.00001 -0.00004 1.89880 A35 1.89420 0.00000 -0.00002 -0.00002 -0.00004 1.89416 A36 1.89951 -0.00001 -0.00001 -0.00002 -0.00003 1.89948 A37 1.98004 -0.00001 0.00007 0.00003 0.00010 1.98014 A38 1.88873 -0.00002 0.00001 -0.00015 -0.00014 1.88858 A39 1.76667 0.00002 0.00014 -0.00011 0.00003 1.76670 D1 1.12438 0.00000 0.00056 -0.00088 -0.00032 1.12406 D2 -2.95696 0.00000 0.00060 -0.00094 -0.00035 -2.95730 D3 -0.94914 0.00001 0.00072 -0.00088 -0.00016 -0.94930 D4 -0.96968 0.00000 0.00064 -0.00106 -0.00042 -0.97010 D5 1.23216 -0.00001 0.00067 -0.00112 -0.00045 1.23171 D6 -3.04320 0.00001 0.00079 -0.00106 -0.00027 -3.04347 D7 -3.05680 0.00000 0.00053 -0.00087 -0.00034 -3.05714 D8 -0.85495 -0.00001 0.00057 -0.00093 -0.00037 -0.85532 D9 1.15287 0.00001 0.00069 -0.00087 -0.00018 1.15268 D10 -2.93382 0.00002 0.00136 0.00117 0.00253 -2.93129 D11 1.34053 0.00001 0.00140 0.00094 0.00234 1.34287 D12 -0.76684 0.00004 0.00149 0.00131 0.00280 -0.76404 D13 1.13734 0.00001 0.00125 0.00126 0.00250 1.13984 D14 -0.87150 0.00000 0.00128 0.00103 0.00231 -0.86918 D15 -2.97887 0.00003 0.00137 0.00139 0.00277 -2.97610 D16 -0.93061 0.00000 0.00126 0.00105 0.00231 -0.92830 D17 -2.93945 -0.00001 0.00130 0.00082 0.00212 -2.93732 D18 1.23637 0.00002 0.00139 0.00119 0.00258 1.23895 D19 -1.06378 0.00001 0.00014 -0.00081 -0.00066 -1.06444 D20 3.12578 0.00001 0.00019 -0.00084 -0.00065 3.12512 D21 1.02146 0.00000 0.00013 -0.00084 -0.00071 1.02075 D22 1.17089 -0.00001 0.00013 -0.00096 -0.00082 1.17007 D23 -0.92274 -0.00001 0.00018 -0.00100 -0.00081 -0.92356 D24 -3.02707 -0.00002 0.00012 -0.00099 -0.00087 -3.02793 D25 -3.02060 0.00000 0.00003 -0.00075 -0.00072 -3.02132 D26 1.16896 0.00000 0.00008 -0.00079 -0.00072 1.16824 D27 -0.93536 -0.00001 0.00002 -0.00078 -0.00077 -0.93613 D28 -3.11750 -0.00004 -0.00051 -0.00180 -0.00231 -3.11981 D29 1.04146 0.00000 -0.00037 -0.00165 -0.00202 1.03944 D30 -1.05848 0.00000 -0.00033 -0.00181 -0.00213 -1.06061 D31 0.98224 -0.00001 -0.00030 0.00071 0.00042 0.98266 D32 -1.19521 0.00001 -0.00006 0.00066 0.00060 -1.19461 D33 3.04308 -0.00003 -0.00030 0.00052 0.00022 3.04330 D34 3.14036 0.00001 -0.00017 0.00083 0.00066 3.14102 D35 0.96290 0.00002 0.00007 0.00077 0.00085 0.96375 D36 -1.08199 -0.00001 -0.00017 0.00064 0.00046 -1.08152 D37 -1.11422 0.00001 -0.00027 0.00104 0.00077 -1.11344 D38 2.99151 0.00003 -0.00003 0.00099 0.00096 2.99248 D39 0.94662 -0.00001 -0.00027 0.00085 0.00058 0.94720 D40 1.13997 0.00001 -0.00092 0.00237 0.00144 1.14142 D41 -0.94281 0.00000 -0.00084 0.00215 0.00131 -0.94150 D42 -3.04696 0.00001 -0.00089 0.00222 0.00132 -3.04564 D43 -1.04122 0.00001 -0.00073 0.00231 0.00158 -1.03964 D44 -3.12400 0.00000 -0.00064 0.00209 0.00145 -3.12255 D45 1.05503 0.00000 -0.00070 0.00216 0.00146 1.05649 D46 -3.04287 0.00001 -0.00086 0.00254 0.00169 -3.04119 D47 1.15753 0.00000 -0.00077 0.00232 0.00155 1.15908 D48 -0.94663 0.00000 -0.00083 0.00239 0.00156 -0.94506 D49 -1.22239 0.00002 -0.00065 0.00145 0.00080 -1.22159 D50 0.87165 0.00001 -0.00070 0.00133 0.00062 0.87228 D51 2.90628 -0.00001 -0.00070 0.00118 0.00048 2.90675 D52 2.08652 0.00001 0.00143 -0.00367 -0.00224 2.08428 Item Value Threshold Converged? Maximum Force 0.000190 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.007661 0.001800 NO RMS Displacement 0.002315 0.001200 NO Predicted change in Energy=-4.377574D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.695652 -0.227779 2.190121 2 6 0 -1.167216 -0.959624 1.536256 3 1 0 -0.617400 -1.896720 1.616619 4 1 0 -2.185572 -1.123952 1.885653 5 6 0 -1.170817 -0.493385 0.091288 6 6 0 0.222174 -0.349865 -0.518535 7 1 0 0.124708 0.186678 -1.464262 8 1 0 0.562415 -1.360189 -0.749857 9 6 0 1.303436 0.318482 0.326099 10 1 0 1.417227 -0.203681 1.279764 11 6 0 1.090649 1.799432 0.570460 12 1 0 0.199126 1.957970 1.173436 13 1 0 0.956298 2.330646 -0.371672 14 1 0 1.948516 2.217527 1.093880 15 6 0 -2.046470 -1.377759 -0.781429 16 1 0 -1.663881 -2.397775 -0.766609 17 1 0 -2.050615 -1.019779 -1.809112 18 1 0 -3.069935 -1.386423 -0.407892 19 8 0 -1.821584 0.836571 0.175526 20 8 0 -1.955075 1.419666 -0.975058 21 8 0 2.560129 0.248358 -0.346543 22 8 0 2.994383 -1.110784 -0.339447 23 1 0 3.045962 -1.295757 -1.281825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088811 0.000000 3 H 1.766463 1.089452 0.000000 4 H 1.765131 1.089096 1.768817 0.000000 5 C 2.168278 1.518330 2.145286 2.155711 0.000000 6 C 2.862539 2.554286 2.767043 3.489495 1.527386 7 H 3.768194 3.462108 3.792506 4.275170 2.135558 8 H 3.392426 2.894545 2.698154 3.814859 2.112573 9 C 2.787352 3.033505 3.203463 4.084850 2.614612 10 H 2.300779 2.704918 2.668250 3.767513 2.862582 11 C 3.150199 3.693657 4.203977 4.583615 3.255894 12 H 2.571337 3.242049 3.965068 3.961348 3.009474 13 H 3.979606 4.356074 4.929549 5.186628 3.565685 14 H 3.764690 4.471886 4.876906 5.374297 4.252584 15 C 3.460820 2.513879 2.839401 2.682740 1.520039 16 H 3.793231 2.760098 2.650651 2.988190 2.146112 17 H 4.296168 3.460564 3.815595 3.698697 2.159318 18 H 3.705313 2.753581 3.220865 2.472112 2.157161 19 O 2.541487 2.346508 3.316276 2.626913 1.483029 20 O 3.783990 3.548019 4.416399 3.834943 2.326353 21 O 4.154694 4.347097 4.307210 5.421034 3.829078 22 O 4.560128 4.567277 4.181969 5.637656 4.232683 23 H 5.214850 5.079905 4.709815 6.118119 4.506714 6 7 8 9 10 6 C 0.000000 7 H 1.091686 0.000000 8 H 1.090883 1.759193 0.000000 9 C 1.526179 2.147595 2.127141 0.000000 10 H 2.164117 3.058213 2.487483 1.093197 0.000000 11 C 2.561179 2.770219 3.464891 1.515982 2.149937 12 H 2.861713 3.178123 3.852429 2.150674 2.483508 13 H 2.783101 2.545957 3.731010 2.157821 3.059822 14 H 3.488788 3.740950 4.256840 2.147553 2.485774 15 C 2.504481 2.761836 2.609135 3.914808 4.198115 16 H 2.795117 3.219499 2.456270 4.168577 4.300571 17 H 2.698137 2.511273 2.840040 4.195203 4.715199 18 H 3.453212 3.714338 3.648505 4.750980 4.937780 19 O 2.462986 2.626656 3.371281 3.171251 3.576501 20 O 2.842545 2.466794 3.757134 3.677432 4.369427 21 O 2.419398 2.680369 2.596333 1.427110 2.038489 22 O 2.880314 3.344196 2.478932 2.311938 2.435591 23 H 3.074264 3.280949 2.540698 2.868377 3.226011 11 12 13 14 15 11 C 0.000000 12 H 1.087900 0.000000 13 H 1.089886 1.760555 0.000000 14 H 1.088442 1.770329 1.773452 0.000000 15 C 4.665154 4.471162 4.789237 5.692343 0.000000 16 H 5.195357 5.119286 5.420266 6.149133 1.089508 17 H 4.845395 4.777439 4.725793 5.907670 1.088255 18 H 5.330788 4.936833 5.479823 6.358350 1.089534 19 O 3.092599 2.517266 3.201299 4.118745 2.422724 20 O 3.436463 3.089721 3.109671 4.489444 2.805607 21 O 2.325102 3.287468 2.628465 2.515256 4.904502 22 O 3.594648 4.418091 3.999784 3.771726 5.067230 23 H 4.102975 4.971873 4.283209 4.380813 5.117615 16 17 18 19 20 16 H 0.000000 17 H 1.770663 0.000000 18 H 1.768756 1.771118 0.000000 19 O 3.372459 2.727138 2.615427 0.000000 20 O 3.834201 2.579858 3.072250 1.296790 0.000000 21 O 5.002073 5.000625 5.862925 4.451736 4.706810 22 O 4.851622 5.255492 6.070964 5.220241 5.595025 23 H 4.864413 5.131208 6.178687 5.510326 5.698947 21 22 23 21 O 0.000000 22 O 1.426848 0.000000 23 H 1.869513 0.961744 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 -0.714479 -0.125863 2.225741 2 6 0 -1.191077 -0.884750 1.607313 3 1 0 -0.646843 -1.820354 1.731253 4 1 0 -2.210067 -1.026296 1.964739 5 6 0 -1.193260 -0.486914 0.142032 6 6 0 0.199983 -0.380664 -0.474809 7 1 0 0.104842 0.111428 -1.444639 8 1 0 0.533903 -1.402787 -0.658625 9 6 0 1.286068 0.320063 0.336748 10 1 0 1.397628 -0.157391 1.313821 11 6 0 1.082450 1.812123 0.511385 12 1 0 0.192480 2.004227 1.106850 13 1 0 0.950396 2.299284 -0.454579 14 1 0 1.943326 2.249139 1.013994 15 6 0 -2.075070 -1.405991 -0.687563 16 1 0 -1.698623 -2.426486 -0.625083 17 1 0 -2.078047 -1.096680 -1.730931 18 1 0 -3.098207 -1.390882 -0.313335 19 8 0 -1.835914 0.849456 0.164118 20 8 0 -1.966997 1.378638 -1.012508 21 8 0 2.541667 0.210784 -0.332709 22 8 0 2.967725 -1.149134 -0.262042 23 1 0 3.017280 -1.378495 -1.194721 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9397032 0.8324983 0.7290284 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 603.7532017197 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 = 603.7368345250 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.67D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p023.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000789 -0.000027 -0.000010 Ang= 0.09 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) = -537.185269380 A.U. after 13 cycles NFock= 13 Conv=0.46D-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 -0.000006178 -0.000007750 -0.000005998 2 6 -0.000004115 -0.000002665 0.000013307 3 1 -0.000006629 0.000005435 0.000000311 4 1 0.000004238 0.000001967 0.000001411 5 6 0.000018396 0.000033509 -0.000002687 6 6 0.000010275 -0.000007910 -0.000005546 7 1 -0.000002455 -0.000005604 0.000006610 8 1 -0.000007974 0.000011769 0.000003738 9 6 -0.000042213 0.000000725 0.000012044 10 1 0.000002983 0.000006353 -0.000002930 11 6 -0.000006969 0.000014324 -0.000013565 12 1 0.000000951 -0.000005459 -0.000000967 13 1 -0.000002139 0.000001115 0.000007643 14 1 -0.000006829 -0.000003110 -0.000000783 15 6 -0.000014204 0.000009363 0.000013593 16 1 -0.000001801 0.000008265 -0.000003352 17 1 0.000003081 0.000004062 0.000000131 18 1 0.000006421 -0.000003479 -0.000004921 19 8 0.000013499 0.000010701 -0.000069708 20 8 0.000002296 -0.000045545 0.000067969 21 8 0.000007312 -0.000012598 0.000004474 22 8 0.000014178 -0.000001262 -0.000048014 23 1 0.000017876 -0.000012206 0.000027240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069708 RMS 0.000017627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081213 RMS 0.000015426 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= -3.95D-07 DEPred=-4.38D-07 R= 9.03D-01 Trust test= 9.03D-01 RLast= 1.03D-02 DXMaxT set to 8.46D-01 ITU= 0 1 1 1 0 1 1 0 Eigenvalues --- 0.00214 0.00320 0.00369 0.00397 0.00519 Eigenvalues --- 0.00579 0.00802 0.01129 0.03441 0.03888 Eigenvalues --- 0.04093 0.04668 0.05081 0.05550 0.05603 Eigenvalues --- 0.05652 0.05676 0.05719 0.05747 0.06117 Eigenvalues --- 0.07800 0.08203 0.09146 0.12716 0.15602 Eigenvalues --- 0.15906 0.15938 0.16000 0.16000 0.16000 Eigenvalues --- 0.16014 0.16069 0.16110 0.16138 0.16771 Eigenvalues --- 0.16900 0.17523 0.21035 0.23822 0.25707 Eigenvalues --- 0.27345 0.27973 0.29480 0.29889 0.30073 Eigenvalues --- 0.30780 0.32286 0.33988 0.34105 0.34140 Eigenvalues --- 0.34168 0.34188 0.34202 0.34254 0.34279 Eigenvalues --- 0.34296 0.34486 0.34579 0.35439 0.36430 Eigenvalues --- 0.42244 0.51181 0.57801 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-5.95397745D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.75773 0.19112 0.03546 0.00756 0.00813 Iteration 1 RMS(Cart)= 0.00101962 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05755 -0.00001 0.00002 -0.00008 -0.00006 2.05749 R2 2.05877 -0.00001 0.00001 -0.00006 -0.00005 2.05871 R3 2.05809 0.00000 0.00001 -0.00006 -0.00005 2.05805 R4 2.86923 0.00001 0.00001 0.00000 0.00001 2.86924 R5 2.88634 -0.00001 0.00004 -0.00016 -0.00012 2.88623 R6 2.87246 -0.00001 0.00000 -0.00002 -0.00002 2.87243 R7 2.80252 -0.00004 0.00002 -0.00018 -0.00016 2.80236 R8 2.06299 -0.00001 0.00002 -0.00009 -0.00006 2.06292 R9 2.06147 -0.00001 0.00002 -0.00011 -0.00009 2.06139 R10 2.88406 -0.00002 0.00009 -0.00029 -0.00019 2.88387 R11 2.06584 -0.00001 0.00001 -0.00005 -0.00004 2.06580 R12 2.86479 0.00001 0.00002 -0.00003 -0.00001 2.86478 R13 2.69685 0.00004 -0.00007 0.00018 0.00010 2.69695 R14 2.05583 0.00000 0.00001 -0.00005 -0.00004 2.05579 R15 2.05959 -0.00001 0.00002 -0.00008 -0.00006 2.05953 R16 2.05686 -0.00001 0.00001 -0.00006 -0.00005 2.05681 R17 2.05887 -0.00001 0.00002 -0.00008 -0.00006 2.05881 R18 2.05650 0.00000 0.00002 -0.00005 -0.00004 2.05647 R19 2.05892 -0.00001 0.00001 -0.00006 -0.00005 2.05887 R20 2.45058 -0.00008 -0.00008 -0.00005 -0.00014 2.45044 R21 2.69635 0.00002 -0.00001 0.00003 0.00003 2.69638 R22 1.81743 -0.00002 0.00003 -0.00017 -0.00014 1.81730 A1 1.89155 0.00000 0.00000 0.00001 0.00000 1.89155 A2 1.88991 0.00000 0.00001 -0.00004 -0.00004 1.88988 A3 1.94566 0.00000 -0.00007 0.00014 0.00007 1.94573 A4 1.89488 0.00000 0.00001 -0.00002 -0.00002 1.89487 A5 1.91296 0.00000 0.00001 -0.00001 0.00001 1.91297 A6 1.92776 0.00000 0.00005 -0.00008 -0.00003 1.92773 A7 1.98959 0.00001 0.00003 0.00000 0.00003 1.98963 A8 1.94885 0.00000 -0.00001 0.00006 0.00006 1.94890 A9 1.79503 0.00000 0.00002 -0.00006 -0.00003 1.79500 A10 1.92925 0.00000 -0.00001 0.00004 0.00003 1.92927 A11 1.91624 0.00000 -0.00004 0.00001 -0.00003 1.91621 A12 1.87715 -0.00001 -0.00001 -0.00006 -0.00007 1.87708 A13 1.88666 0.00001 -0.00003 -0.00001 -0.00004 1.88662 A14 1.85677 0.00001 0.00003 0.00009 0.00011 1.85688 A15 2.05593 -0.00003 0.00006 -0.00024 -0.00019 2.05574 A16 1.87479 0.00000 -0.00005 0.00012 0.00007 1.87486 A17 1.90441 0.00001 -0.00004 0.00004 -0.00001 1.90440 A18 1.87755 0.00002 0.00003 0.00004 0.00008 1.87763 A19 1.92556 0.00001 0.00001 0.00001 0.00002 1.92558 A20 2.00156 -0.00003 -0.00007 -0.00004 -0.00011 2.00145 A21 1.91932 0.00002 0.00000 0.00013 0.00012 1.91944 A22 1.91836 0.00001 0.00000 -0.00010 -0.00010 1.91825 A23 1.87134 -0.00001 0.00003 -0.00006 -0.00003 1.87131 A24 1.82097 0.00001 0.00003 0.00008 0.00011 1.82108 A25 1.92488 -0.00001 -0.00004 -0.00001 -0.00005 1.92483 A26 1.93275 0.00001 0.00000 0.00003 0.00004 1.93279 A27 1.91998 0.00000 0.00008 -0.00011 -0.00003 1.91995 A28 1.88291 0.00000 -0.00003 0.00005 0.00002 1.88293 A29 1.90009 0.00000 0.00002 -0.00005 -0.00003 1.90006 A30 1.90247 0.00000 -0.00003 0.00008 0.00005 1.90253 A31 1.91198 0.00000 -0.00001 0.00001 0.00000 1.91198 A32 1.93156 -0.00001 -0.00001 -0.00002 -0.00003 1.93153 A33 1.92722 0.00001 0.00001 0.00006 0.00007 1.92729 A34 1.89880 0.00000 0.00000 -0.00002 -0.00003 1.89877 A35 1.89416 0.00000 0.00000 -0.00001 0.00000 1.89415 A36 1.89948 0.00000 0.00001 -0.00001 0.00000 1.89947 A37 1.98014 -0.00001 0.00002 -0.00002 0.00000 1.98014 A38 1.88858 0.00008 0.00006 0.00008 0.00013 1.88871 A39 1.76670 0.00004 0.00006 0.00010 0.00015 1.76685 D1 1.12406 0.00000 0.00028 -0.00054 -0.00026 1.12381 D2 -2.95730 0.00000 0.00029 -0.00044 -0.00015 -2.95745 D3 -0.94930 0.00000 0.00029 -0.00051 -0.00022 -0.94952 D4 -0.97010 0.00000 0.00032 -0.00064 -0.00031 -0.97041 D5 1.23171 0.00000 0.00033 -0.00054 -0.00020 1.23151 D6 -3.04347 0.00000 0.00033 -0.00061 -0.00027 -3.04374 D7 -3.05714 0.00000 0.00027 -0.00055 -0.00028 -3.05742 D8 -0.85532 0.00000 0.00028 -0.00045 -0.00017 -0.85549 D9 1.15268 0.00000 0.00028 -0.00052 -0.00024 1.15244 D10 -2.93129 0.00000 -0.00030 -0.00032 -0.00061 -2.93191 D11 1.34287 0.00000 -0.00024 -0.00049 -0.00073 1.34214 D12 -0.76404 -0.00001 -0.00034 -0.00046 -0.00080 -0.76484 D13 1.13984 0.00000 -0.00031 -0.00043 -0.00074 1.13910 D14 -0.86918 -0.00001 -0.00025 -0.00061 -0.00085 -0.87004 D15 -2.97610 -0.00002 -0.00035 -0.00057 -0.00092 -2.97702 D16 -0.92830 0.00000 -0.00027 -0.00038 -0.00065 -0.92895 D17 -2.93732 0.00000 -0.00021 -0.00056 -0.00077 -2.93809 D18 1.23895 -0.00001 -0.00031 -0.00052 -0.00083 1.23811 D19 -1.06444 -0.00001 0.00021 -0.00074 -0.00053 -1.06497 D20 3.12512 0.00000 0.00023 -0.00070 -0.00048 3.12465 D21 1.02075 0.00000 0.00022 -0.00071 -0.00049 1.02026 D22 1.17007 0.00000 0.00025 -0.00066 -0.00042 1.16965 D23 -0.92356 0.00001 0.00026 -0.00063 -0.00037 -0.92393 D24 -3.02793 0.00001 0.00025 -0.00063 -0.00038 -3.02831 D25 -3.02132 0.00000 0.00019 -0.00067 -0.00048 -3.02180 D26 1.16824 0.00000 0.00021 -0.00063 -0.00043 1.16781 D27 -0.93613 0.00000 0.00020 -0.00064 -0.00044 -0.93658 D28 -3.11981 0.00001 0.00012 0.00123 0.00136 -3.11845 D29 1.03944 0.00000 0.00008 0.00126 0.00135 1.04078 D30 -1.06061 0.00001 0.00012 0.00125 0.00137 -1.05924 D31 0.98266 0.00000 -0.00014 0.00098 0.00085 0.98350 D32 -1.19461 0.00001 -0.00010 0.00115 0.00105 -1.19356 D33 3.04330 0.00001 -0.00009 0.00099 0.00090 3.04420 D34 3.14102 -0.00001 -0.00017 0.00082 0.00065 -3.14152 D35 0.96375 0.00000 -0.00013 0.00098 0.00085 0.96460 D36 -1.08152 0.00000 -0.00013 0.00083 0.00070 -1.08082 D37 -1.11344 0.00000 -0.00024 0.00100 0.00076 -1.11268 D38 2.99248 0.00001 -0.00020 0.00116 0.00097 2.99344 D39 0.94720 0.00001 -0.00019 0.00101 0.00081 0.94802 D40 1.14142 -0.00001 -0.00063 0.00095 0.00032 1.14174 D41 -0.94150 0.00000 -0.00057 0.00087 0.00030 -0.94120 D42 -3.04564 -0.00001 -0.00059 0.00082 0.00023 -3.04541 D43 -1.03964 0.00000 -0.00059 0.00105 0.00046 -1.03918 D44 -3.12255 0.00000 -0.00053 0.00097 0.00043 -3.12212 D45 1.05649 0.00000 -0.00055 0.00092 0.00037 1.05686 D46 -3.04119 0.00001 -0.00065 0.00113 0.00048 -3.04071 D47 1.15908 0.00001 -0.00059 0.00105 0.00046 1.15954 D48 -0.94506 0.00000 -0.00061 0.00100 0.00039 -0.94467 D49 -1.22159 -0.00002 -0.00041 0.00025 -0.00016 -1.22175 D50 0.87228 0.00000 -0.00038 0.00030 -0.00008 0.87220 D51 2.90675 0.00001 -0.00035 0.00019 -0.00016 2.90660 D52 2.08428 0.00002 0.00096 0.00219 0.00314 2.08743 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.007008 0.001800 NO RMS Displacement 0.001020 0.001200 YES Predicted change in Energy=-1.281777D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.695174 -0.228115 2.190226 2 6 0 -1.167342 -0.959530 1.536370 3 1 0 -0.618332 -1.897067 1.616711 4 1 0 -2.185794 -1.123003 1.885812 5 6 0 -1.170672 -0.493320 0.091386 6 6 0 0.222327 -0.350574 -0.518449 7 1 0 0.125014 0.185434 -1.464456 8 1 0 0.562416 -1.361054 -0.749096 9 6 0 1.303437 0.318152 0.325896 10 1 0 1.417555 -0.203855 1.279583 11 6 0 1.089935 1.798988 0.570287 12 1 0 0.198653 1.956994 1.173719 13 1 0 0.954801 2.330096 -0.371758 14 1 0 1.947797 2.217540 1.093293 15 6 0 -2.046901 -1.377083 -0.781349 16 1 0 -1.664691 -2.397211 -0.766976 17 1 0 -2.051159 -1.018779 -1.808898 18 1 0 -3.070256 -1.385510 -0.407593 19 8 0 -1.820620 0.836940 0.175639 20 8 0 -1.955227 1.419397 -0.975056 21 8 0 2.560158 0.248497 -0.346855 22 8 0 2.995211 -1.110404 -0.339647 23 1 0 3.049671 -1.294672 -1.281928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088777 0.000000 3 H 1.766416 1.089423 0.000000 4 H 1.765060 1.089072 1.768764 0.000000 5 C 2.168308 1.518335 2.145274 2.155675 0.000000 6 C 2.862468 2.554268 2.767174 3.489435 1.527325 7 H 3.768345 3.462092 3.792487 4.275059 2.135452 8 H 3.391857 2.894242 2.697872 3.814716 2.112573 9 C 2.787217 3.033556 3.204152 4.084726 2.614325 10 H 2.300757 2.705305 2.669355 3.767820 2.862607 11 C 3.149597 3.692971 4.204046 4.582470 3.254899 12 H 2.570392 3.240921 3.964530 3.959677 3.008411 13 H 3.978771 4.355006 4.929266 5.184963 3.564241 14 H 3.764278 4.471485 4.877394 5.373442 4.251756 15 C 3.460859 2.513921 2.839345 2.682833 1.520026 16 H 3.793413 2.760379 2.650844 2.988718 2.146076 17 H 4.296142 3.460558 3.815649 3.698631 2.159270 18 H 3.705298 2.753459 3.220470 2.472021 2.157175 19 O 2.541561 2.346416 3.316169 2.626675 1.482944 20 O 3.784315 3.547861 4.416274 3.834257 2.326223 21 O 4.154651 4.347427 4.308345 5.421242 3.829026 22 O 4.560442 4.568265 4.183762 5.638761 4.233339 23 H 5.217016 5.083140 4.713728 6.121612 4.509928 6 7 8 9 10 6 C 0.000000 7 H 1.091652 0.000000 8 H 1.090838 1.759172 0.000000 9 C 1.526077 2.147476 2.127076 0.000000 10 H 2.164028 3.058097 2.487150 1.093175 0.000000 11 C 2.560997 2.770344 3.464811 1.515977 2.149840 12 H 2.861619 3.178650 3.852140 2.150617 2.483183 13 H 2.782810 2.545999 3.731078 2.157820 3.059734 14 H 3.488577 3.740865 4.256761 2.147504 2.485762 15 C 2.504442 2.761396 2.609565 3.914661 4.198376 16 H 2.794875 3.218630 2.456409 4.168615 4.301100 17 H 2.698239 2.510876 2.840969 4.195002 4.715378 18 H 3.453185 3.714105 3.648771 4.750754 4.937947 19 O 2.462840 2.626759 3.371227 3.170402 3.575993 20 O 2.843067 2.467707 3.757724 3.677514 4.369668 21 O 2.419460 2.680100 2.596811 1.427163 2.038496 22 O 2.880659 3.344012 2.479711 2.312103 2.435721 23 H 3.077027 3.282933 2.544554 2.869779 3.227232 11 12 13 14 15 11 C 0.000000 12 H 1.087879 0.000000 13 H 1.089856 1.760529 0.000000 14 H 1.088415 1.770270 1.773438 0.000000 15 C 4.664128 4.469997 4.787604 5.691503 0.000000 16 H 5.194644 5.118345 5.418983 6.148707 1.089473 17 H 4.844255 4.776283 4.723995 5.906617 1.088236 18 H 5.329584 4.935448 5.477965 6.357317 1.089505 19 O 3.090731 2.515581 3.198769 4.116930 2.422587 20 O 3.435868 3.089570 3.108312 4.488730 2.804679 21 O 2.325237 3.287524 2.628849 2.515183 4.904721 22 O 3.594804 4.418138 4.000168 3.771685 5.068442 23 H 4.103900 4.973111 4.284371 4.380803 5.121759 16 17 18 19 20 16 H 0.000000 17 H 1.770603 0.000000 18 H 1.768703 1.771076 0.000000 19 O 3.372325 2.726762 2.615537 0.000000 20 O 3.833302 2.578604 3.071288 1.296717 0.000000 21 O 5.002562 5.000780 5.863040 4.450897 4.706840 22 O 4.853161 5.256704 6.072083 5.220143 5.595576 23 H 4.868879 5.135395 6.182736 5.512532 5.701696 21 22 23 21 O 0.000000 22 O 1.426862 0.000000 23 H 1.869586 0.961672 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 -0.714325 -0.126545 2.225800 2 6 0 -1.191343 -0.885001 1.607228 3 1 0 -0.647798 -1.820977 1.731130 4 1 0 -2.210446 -1.025875 1.964526 5 6 0 -1.193145 -0.487043 0.141974 6 6 0 0.200157 -0.381302 -0.474671 7 1 0 0.105206 0.110329 -1.444716 8 1 0 0.534092 -1.403481 -0.657875 9 6 0 1.285898 0.319861 0.336777 10 1 0 1.397743 -0.157523 1.313827 11 6 0 1.081330 1.811766 0.511583 12 1 0 0.191503 2.003168 1.107446 13 1 0 0.948533 2.298912 -0.454253 14 1 0 1.942083 2.249290 1.013902 15 6 0 -2.075299 -1.405547 -0.687865 16 1 0 -1.699094 -2.426126 -0.625890 17 1 0 -2.078312 -1.095796 -1.731083 18 1 0 -3.098372 -1.390378 -0.313546 19 8 0 -1.835174 0.849532 0.164126 20 8 0 -1.967317 1.378183 -1.012539 21 8 0 2.541620 0.211296 -0.332679 22 8 0 2.968666 -1.148325 -0.262006 23 1 0 3.021246 -1.376890 -1.194640 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9402271 0.8324036 0.7290371 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 603.7694714153 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 = 603.7531046558 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.67D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p023.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000050 0.000036 -0.000074 Ang= -0.01 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) = -537.185269420 A.U. after 13 cycles NFock= 13 Conv=0.30D-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 0.000005918 0.000009357 0.000002656 2 6 -0.000007142 -0.000012796 -0.000004390 3 1 0.000005209 -0.000009675 0.000002035 4 1 -0.000011024 -0.000001624 0.000004986 5 6 -0.000020477 0.000007305 0.000005068 6 6 0.000004716 -0.000013828 -0.000005460 7 1 0.000000725 0.000005212 -0.000016722 8 1 0.000004843 -0.000013044 -0.000013042 9 6 0.000011356 -0.000008239 0.000012923 10 1 0.000005027 -0.000007911 0.000010049 11 6 0.000025469 0.000004767 -0.000009162 12 1 -0.000000159 0.000000075 0.000002818 13 1 -0.000003086 0.000012902 -0.000006812 14 1 0.000009547 0.000007547 0.000004260 15 6 0.000004742 -0.000005404 0.000012656 16 1 0.000005220 -0.000014284 -0.000000534 17 1 0.000003508 0.000005371 -0.000007011 18 1 -0.000009874 0.000000440 0.000004688 19 8 -0.000018340 0.000010039 -0.000011625 20 8 0.000006414 0.000000537 0.000006593 21 8 -0.000006783 0.000032898 -0.000012844 22 8 -0.000008503 -0.000014332 0.000062156 23 1 -0.000007306 0.000004685 -0.000043288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062156 RMS 0.000013432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053668 RMS 0.000013185 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= -3.94D-08 DEPred=-1.28D-07 R= 3.08D-01 Trust test= 3.08D-01 RLast= 5.60D-03 DXMaxT set to 8.46D-01 ITU= 0 0 1 1 1 0 1 1 0 Eigenvalues --- 0.00223 0.00301 0.00373 0.00400 0.00534 Eigenvalues --- 0.00597 0.00855 0.01129 0.03446 0.03921 Eigenvalues --- 0.04260 0.04790 0.05058 0.05542 0.05603 Eigenvalues --- 0.05623 0.05677 0.05723 0.05746 0.06137 Eigenvalues --- 0.07809 0.08187 0.09150 0.12740 0.15672 Eigenvalues --- 0.15923 0.15997 0.16000 0.16000 0.16005 Eigenvalues --- 0.16059 0.16105 0.16125 0.16644 0.16813 Eigenvalues --- 0.16903 0.17975 0.20956 0.25220 0.26152 Eigenvalues --- 0.27596 0.28911 0.29557 0.30017 0.30562 Eigenvalues --- 0.30948 0.33955 0.34013 0.34110 0.34154 Eigenvalues --- 0.34185 0.34202 0.34223 0.34267 0.34283 Eigenvalues --- 0.34425 0.34484 0.35225 0.35928 0.37086 Eigenvalues --- 0.41908 0.50912 0.57982 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-3.52702281D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.59021 0.35404 0.05455 0.00427 -0.00307 Iteration 1 RMS(Cart)= 0.00054992 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05749 0.00001 0.00003 -0.00001 0.00002 2.05751 R2 2.05871 0.00001 0.00003 -0.00001 0.00002 2.05873 R3 2.05805 0.00001 0.00003 0.00000 0.00002 2.05807 R4 2.86924 0.00001 0.00000 0.00002 0.00002 2.86926 R5 2.88623 0.00004 0.00006 0.00002 0.00008 2.88630 R6 2.87243 0.00000 0.00001 -0.00001 0.00000 2.87243 R7 2.80236 0.00001 0.00008 -0.00005 0.00003 2.80239 R8 2.06292 0.00002 0.00004 0.00000 0.00003 2.06296 R9 2.06139 0.00002 0.00005 -0.00002 0.00003 2.06142 R10 2.88387 0.00004 0.00010 -0.00001 0.00010 2.88397 R11 2.06580 0.00001 0.00002 0.00000 0.00003 2.06583 R12 2.86478 0.00002 0.00001 0.00003 0.00004 2.86483 R13 2.69695 -0.00002 -0.00004 0.00001 -0.00003 2.69692 R14 2.05579 0.00000 0.00003 -0.00002 0.00001 2.05580 R15 2.05953 0.00001 0.00003 -0.00001 0.00003 2.05955 R16 2.05681 0.00001 0.00003 -0.00001 0.00002 2.05683 R17 2.05881 0.00002 0.00004 -0.00001 0.00003 2.05884 R18 2.05647 0.00001 0.00002 0.00000 0.00002 2.05649 R19 2.05887 0.00001 0.00003 -0.00001 0.00002 2.05889 R20 2.45044 -0.00001 0.00007 -0.00009 -0.00002 2.45042 R21 2.69638 0.00000 0.00000 0.00004 0.00003 2.69641 R22 1.81730 0.00004 0.00008 -0.00002 0.00005 1.81735 A1 1.89155 0.00000 0.00000 0.00000 0.00000 1.89156 A2 1.88988 0.00000 0.00002 -0.00001 0.00001 1.88988 A3 1.94573 -0.00001 -0.00004 0.00000 -0.00004 1.94569 A4 1.89487 0.00000 0.00001 -0.00001 0.00000 1.89487 A5 1.91297 0.00000 0.00000 0.00001 0.00001 1.91298 A6 1.92773 0.00000 0.00002 0.00000 0.00002 1.92775 A7 1.98963 0.00001 0.00000 0.00005 0.00005 1.98967 A8 1.94890 -0.00001 -0.00003 -0.00003 -0.00006 1.94884 A9 1.79500 0.00000 0.00002 0.00002 0.00004 1.79504 A10 1.92927 -0.00001 -0.00001 -0.00003 -0.00004 1.92923 A11 1.91621 0.00000 0.00001 0.00001 0.00002 1.91623 A12 1.87708 0.00000 0.00002 -0.00002 0.00000 1.87708 A13 1.88662 -0.00001 0.00001 -0.00001 0.00000 1.88662 A14 1.85688 -0.00001 -0.00005 0.00002 -0.00003 1.85685 A15 2.05574 0.00004 0.00008 0.00002 0.00010 2.05585 A16 1.87486 0.00000 -0.00003 -0.00003 -0.00007 1.87479 A17 1.90440 -0.00001 -0.00001 -0.00001 -0.00002 1.90439 A18 1.87763 -0.00001 -0.00001 0.00000 -0.00001 1.87762 A19 1.92558 -0.00001 -0.00001 0.00004 0.00003 1.92561 A20 2.00145 0.00004 0.00004 0.00007 0.00011 2.00156 A21 1.91944 -0.00002 -0.00005 -0.00003 -0.00008 1.91935 A22 1.91825 -0.00001 0.00006 -0.00001 0.00004 1.91830 A23 1.87131 0.00001 0.00002 -0.00005 -0.00002 1.87129 A24 1.82108 -0.00002 -0.00007 -0.00003 -0.00010 1.82099 A25 1.92483 0.00000 0.00002 -0.00005 -0.00003 1.92479 A26 1.93279 0.00001 -0.00001 0.00007 0.00006 1.93285 A27 1.91995 0.00000 0.00002 0.00000 0.00001 1.91996 A28 1.88293 0.00000 -0.00002 0.00000 -0.00001 1.88292 A29 1.90006 0.00000 0.00002 -0.00003 -0.00001 1.90005 A30 1.90253 -0.00001 -0.00003 0.00001 -0.00002 1.90251 A31 1.91198 0.00000 0.00000 0.00001 0.00001 1.91199 A32 1.93153 -0.00001 0.00001 -0.00005 -0.00004 1.93149 A33 1.92729 0.00000 -0.00003 0.00004 0.00001 1.92730 A34 1.89877 0.00000 0.00001 -0.00002 0.00000 1.89877 A35 1.89415 0.00000 0.00000 0.00001 0.00001 1.89417 A36 1.89947 0.00000 0.00000 0.00001 0.00001 1.89949 A37 1.98014 0.00000 -0.00002 0.00000 -0.00002 1.98013 A38 1.88871 -0.00005 -0.00004 -0.00007 -0.00010 1.88861 A39 1.76685 -0.00003 -0.00006 -0.00003 -0.00009 1.76676 D1 1.12381 0.00000 0.00010 -0.00008 0.00002 1.12383 D2 -2.95745 0.00000 0.00006 -0.00011 -0.00005 -2.95750 D3 -0.94952 0.00000 0.00008 -0.00014 -0.00006 -0.94958 D4 -0.97041 0.00001 0.00013 -0.00010 0.00004 -0.97038 D5 1.23151 0.00000 0.00009 -0.00013 -0.00004 1.23148 D6 -3.04374 0.00000 0.00011 -0.00015 -0.00004 -3.04378 D7 -3.05742 0.00000 0.00012 -0.00010 0.00002 -3.05740 D8 -0.85549 0.00000 0.00007 -0.00013 -0.00005 -0.85554 D9 1.15244 0.00000 0.00009 -0.00015 -0.00006 1.15238 D10 -2.93191 -0.00001 0.00013 -0.00020 -0.00007 -2.93198 D11 1.34214 0.00000 0.00019 -0.00017 0.00002 1.34216 D12 -0.76484 0.00000 0.00019 -0.00021 -0.00001 -0.76485 D13 1.13910 0.00000 0.00018 -0.00018 0.00001 1.13910 D14 -0.87004 0.00001 0.00024 -0.00014 0.00010 -0.86994 D15 -2.97702 0.00001 0.00024 -0.00018 0.00006 -2.97695 D16 -0.92895 0.00000 0.00016 -0.00014 0.00002 -0.92893 D17 -2.93809 0.00001 0.00022 -0.00010 0.00011 -2.93798 D18 1.23811 0.00000 0.00022 -0.00014 0.00008 1.23819 D19 -1.06497 0.00000 0.00025 -0.00026 0.00000 -1.06497 D20 3.12465 0.00000 0.00023 -0.00021 0.00002 3.12466 D21 1.02026 0.00000 0.00024 -0.00022 0.00002 1.02028 D22 1.16965 0.00000 0.00022 -0.00024 -0.00002 1.16962 D23 -0.92393 0.00000 0.00019 -0.00020 0.00000 -0.92393 D24 -3.02831 0.00000 0.00020 -0.00020 0.00000 -3.02831 D25 -3.02180 0.00000 0.00024 -0.00026 -0.00002 -3.02182 D26 1.16781 0.00000 0.00021 -0.00021 0.00000 1.16781 D27 -0.93658 0.00000 0.00022 -0.00022 0.00000 -0.93657 D28 -3.11845 0.00000 -0.00048 -0.00009 -0.00057 -3.11903 D29 1.04078 -0.00001 -0.00049 -0.00017 -0.00066 1.04013 D30 -1.05924 -0.00001 -0.00049 -0.00012 -0.00062 -1.05985 D31 0.98350 0.00000 -0.00037 -0.00022 -0.00060 0.98291 D32 -1.19356 -0.00001 -0.00047 -0.00029 -0.00077 -1.19433 D33 3.04420 0.00000 -0.00038 -0.00028 -0.00066 3.04354 D34 -3.14152 0.00001 -0.00030 -0.00023 -0.00053 3.14114 D35 0.96460 -0.00001 -0.00040 -0.00030 -0.00070 0.96391 D36 -1.08082 0.00000 -0.00031 -0.00028 -0.00059 -1.08141 D37 -1.11268 0.00000 -0.00035 -0.00027 -0.00062 -1.11330 D38 2.99344 -0.00002 -0.00045 -0.00034 -0.00079 2.99265 D39 0.94802 -0.00001 -0.00036 -0.00032 -0.00068 0.94734 D40 1.14174 0.00001 -0.00019 0.00031 0.00012 1.14186 D41 -0.94120 0.00001 -0.00018 0.00030 0.00012 -0.94108 D42 -3.04541 0.00001 -0.00015 0.00024 0.00009 -3.04532 D43 -1.03918 0.00000 -0.00026 0.00022 -0.00004 -1.03922 D44 -3.12212 0.00000 -0.00024 0.00020 -0.00004 -3.12216 D45 1.05686 -0.00001 -0.00022 0.00015 -0.00007 1.05679 D46 -3.04071 0.00000 -0.00027 0.00029 0.00002 -3.04069 D47 1.15954 0.00000 -0.00026 0.00027 0.00001 1.15956 D48 -0.94467 0.00000 -0.00023 0.00022 -0.00001 -0.94468 D49 -1.22175 0.00002 0.00003 -0.00007 -0.00004 -1.22179 D50 0.87220 0.00000 0.00001 -0.00007 -0.00006 0.87214 D51 2.90660 -0.00001 0.00005 -0.00012 -0.00007 2.90653 D52 2.08743 -0.00001 -0.00104 0.00063 -0.00041 2.08701 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001727 0.001800 YES RMS Displacement 0.000550 0.001200 YES Predicted change in Energy=-4.283099D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0888 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0894 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0891 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5183 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5273 -DE/DX = 0.0 ! ! R6 R(5,15) 1.52 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4829 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0917 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0908 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5261 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0932 -DE/DX = 0.0 ! ! R12 R(9,11) 1.516 -DE/DX = 0.0 ! ! R13 R(9,21) 1.4272 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0879 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0899 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0884 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0895 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0882 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0895 -DE/DX = 0.0 ! ! R20 R(19,20) 1.2967 -DE/DX = 0.0 ! ! R21 R(21,22) 1.4269 -DE/DX = 0.0 ! ! R22 R(22,23) 0.9617 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.3781 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.2819 -DE/DX = 0.0 ! ! A3 A(1,2,5) 111.482 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.5679 -DE/DX = 0.0 ! ! A5 A(3,2,5) 109.6049 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.4506 -DE/DX = 0.0 ! ! A7 A(2,5,6) 113.9971 -DE/DX = 0.0 ! ! A8 A(2,5,15) 111.6638 -DE/DX = 0.0 ! ! A9 A(2,5,19) 102.8459 -DE/DX = 0.0 ! ! A10 A(6,5,15) 110.5391 -DE/DX = 0.0 ! ! A11 A(6,5,19) 109.7905 -DE/DX = 0.0 ! ! A12 A(15,5,19) 107.549 -DE/DX = 0.0 ! ! A13 A(5,6,7) 108.0954 -DE/DX = 0.0 ! ! A14 A(5,6,8) 106.3914 -DE/DX = 0.0 ! ! A15 A(5,6,9) 117.7853 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.4214 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.1143 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.5802 -DE/DX = 0.0 ! ! A19 A(6,9,10) 110.3276 -DE/DX = 0.0 ! ! A20 A(6,9,11) 114.6747 -DE/DX = 0.0 ! ! A21 A(6,9,21) 109.9757 -DE/DX = 0.0 ! ! A22 A(10,9,11) 109.9078 -DE/DX = 0.0 ! ! A23 A(10,9,21) 107.2182 -DE/DX = 0.0 ! ! A24 A(11,9,21) 104.3404 -DE/DX = 0.0 ! ! A25 A(9,11,12) 110.2844 -DE/DX = 0.0 ! ! A26 A(9,11,13) 110.7407 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.0049 -DE/DX = 0.0 ! ! A28 A(12,11,13) 107.8841 -DE/DX = 0.0 ! ! A29 A(12,11,14) 108.8655 -DE/DX = 0.0 ! ! A30 A(13,11,14) 109.0067 -DE/DX = 0.0 ! ! A31 A(5,15,16) 109.5481 -DE/DX = 0.0 ! ! A32 A(5,15,17) 110.6687 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.4254 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.7915 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.527 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.8319 -DE/DX = 0.0 ! ! A37 A(5,19,20) 113.4538 -DE/DX = 0.0 ! ! A38 A(9,21,22) 108.2153 -DE/DX = -0.0001 ! ! A39 A(21,22,23) 101.2332 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 64.3893 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -169.4496 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -54.4036 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -55.6007 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 70.5604 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -174.3936 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) -175.177 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -49.016 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 66.0301 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -167.9859 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) 76.8991 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) -43.822 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 65.2655 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -49.8495 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) -170.5706 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -53.2252 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -168.3402 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) 70.9387 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -61.018 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 179.0291 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 58.4565 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 67.0159 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -52.937 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -173.5096 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -173.1363 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 66.9108 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -53.6619 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -178.6743 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 59.6325 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -60.6897 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 56.3506 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -68.3859 -DE/DX = 0.0 ! ! D33 D(5,6,9,21) 174.4197 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 180.0042 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 55.2677 -DE/DX = 0.0 ! ! D36 D(7,6,9,21) -61.9267 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -63.7519 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 171.5117 -DE/DX = 0.0 ! ! D39 D(8,6,9,21) 54.3173 -DE/DX = 0.0 ! ! D40 D(6,9,11,12) 65.4167 -DE/DX = 0.0 ! ! D41 D(6,9,11,13) -53.9269 -DE/DX = 0.0 ! ! D42 D(6,9,11,14) -174.4892 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) -59.5407 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) -178.8843 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) 60.5534 -DE/DX = 0.0 ! ! D46 D(21,9,11,12) -174.2196 -DE/DX = 0.0 ! ! D47 D(21,9,11,13) 66.4368 -DE/DX = 0.0 ! ! D48 D(21,9,11,14) -54.1255 -DE/DX = 0.0 ! ! D49 D(6,9,21,22) -70.001 -DE/DX = 0.0 ! ! D50 D(10,9,21,22) 49.9734 -DE/DX = 0.0 ! ! D51 D(11,9,21,22) 166.5359 -DE/DX = 0.0 ! ! D52 D(9,21,22,23) 119.6008 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.695174 -0.228115 2.190226 2 6 0 -1.167342 -0.959530 1.536370 3 1 0 -0.618332 -1.897067 1.616711 4 1 0 -2.185794 -1.123003 1.885812 5 6 0 -1.170672 -0.493320 0.091386 6 6 0 0.222327 -0.350574 -0.518449 7 1 0 0.125014 0.185434 -1.464456 8 1 0 0.562416 -1.361054 -0.749096 9 6 0 1.303437 0.318152 0.325896 10 1 0 1.417555 -0.203855 1.279583 11 6 0 1.089935 1.798988 0.570287 12 1 0 0.198653 1.956994 1.173719 13 1 0 0.954801 2.330096 -0.371758 14 1 0 1.947797 2.217540 1.093293 15 6 0 -2.046901 -1.377083 -0.781349 16 1 0 -1.664691 -2.397211 -0.766976 17 1 0 -2.051159 -1.018779 -1.808898 18 1 0 -3.070256 -1.385510 -0.407593 19 8 0 -1.820620 0.836940 0.175639 20 8 0 -1.955227 1.419397 -0.975056 21 8 0 2.560158 0.248497 -0.346855 22 8 0 2.995211 -1.110404 -0.339647 23 1 0 3.049671 -1.294672 -1.281928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088777 0.000000 3 H 1.766416 1.089423 0.000000 4 H 1.765060 1.089072 1.768764 0.000000 5 C 2.168308 1.518335 2.145274 2.155675 0.000000 6 C 2.862468 2.554268 2.767174 3.489435 1.527325 7 H 3.768345 3.462092 3.792487 4.275059 2.135452 8 H 3.391857 2.894242 2.697872 3.814716 2.112573 9 C 2.787217 3.033556 3.204152 4.084726 2.614325 10 H 2.300757 2.705305 2.669355 3.767820 2.862607 11 C 3.149597 3.692971 4.204046 4.582470 3.254899 12 H 2.570392 3.240921 3.964530 3.959677 3.008411 13 H 3.978771 4.355006 4.929266 5.184963 3.564241 14 H 3.764278 4.471485 4.877394 5.373442 4.251756 15 C 3.460859 2.513921 2.839345 2.682833 1.520026 16 H 3.793413 2.760379 2.650844 2.988718 2.146076 17 H 4.296142 3.460558 3.815649 3.698631 2.159270 18 H 3.705298 2.753459 3.220470 2.472021 2.157175 19 O 2.541561 2.346416 3.316169 2.626675 1.482944 20 O 3.784315 3.547861 4.416274 3.834257 2.326223 21 O 4.154651 4.347427 4.308345 5.421242 3.829026 22 O 4.560442 4.568265 4.183762 5.638761 4.233339 23 H 5.217016 5.083140 4.713728 6.121612 4.509928 6 7 8 9 10 6 C 0.000000 7 H 1.091652 0.000000 8 H 1.090838 1.759172 0.000000 9 C 1.526077 2.147476 2.127076 0.000000 10 H 2.164028 3.058097 2.487150 1.093175 0.000000 11 C 2.560997 2.770344 3.464811 1.515977 2.149840 12 H 2.861619 3.178650 3.852140 2.150617 2.483183 13 H 2.782810 2.545999 3.731078 2.157820 3.059734 14 H 3.488577 3.740865 4.256761 2.147504 2.485762 15 C 2.504442 2.761396 2.609565 3.914661 4.198376 16 H 2.794875 3.218630 2.456409 4.168615 4.301100 17 H 2.698239 2.510876 2.840969 4.195002 4.715378 18 H 3.453185 3.714105 3.648771 4.750754 4.937947 19 O 2.462840 2.626759 3.371227 3.170402 3.575993 20 O 2.843067 2.467707 3.757724 3.677514 4.369668 21 O 2.419460 2.680100 2.596811 1.427163 2.038496 22 O 2.880659 3.344012 2.479711 2.312103 2.435721 23 H 3.077027 3.282933 2.544554 2.869779 3.227232 11 12 13 14 15 11 C 0.000000 12 H 1.087879 0.000000 13 H 1.089856 1.760529 0.000000 14 H 1.088415 1.770270 1.773438 0.000000 15 C 4.664128 4.469997 4.787604 5.691503 0.000000 16 H 5.194644 5.118345 5.418983 6.148707 1.089473 17 H 4.844255 4.776283 4.723995 5.906617 1.088236 18 H 5.329584 4.935448 5.477965 6.357317 1.089505 19 O 3.090731 2.515581 3.198769 4.116930 2.422587 20 O 3.435868 3.089570 3.108312 4.488730 2.804679 21 O 2.325237 3.287524 2.628849 2.515183 4.904721 22 O 3.594804 4.418138 4.000168 3.771685 5.068442 23 H 4.103900 4.973111 4.284371 4.380803 5.121759 16 17 18 19 20 16 H 0.000000 17 H 1.770603 0.000000 18 H 1.768703 1.771076 0.000000 19 O 3.372325 2.726762 2.615537 0.000000 20 O 3.833302 2.578604 3.071288 1.296717 0.000000 21 O 5.002562 5.000780 5.863040 4.450897 4.706840 22 O 4.853161 5.256704 6.072083 5.220143 5.595576 23 H 4.868879 5.135395 6.182736 5.512532 5.701696 21 22 23 21 O 0.000000 22 O 1.426862 0.000000 23 H 1.869586 0.961672 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 -0.714325 -0.126545 2.225800 2 6 0 -1.191343 -0.885001 1.607228 3 1 0 -0.647798 -1.820977 1.731130 4 1 0 -2.210446 -1.025875 1.964526 5 6 0 -1.193145 -0.487043 0.141974 6 6 0 0.200157 -0.381302 -0.474671 7 1 0 0.105206 0.110329 -1.444716 8 1 0 0.534092 -1.403481 -0.657875 9 6 0 1.285898 0.319861 0.336777 10 1 0 1.397743 -0.157523 1.313827 11 6 0 1.081330 1.811766 0.511583 12 1 0 0.191503 2.003168 1.107446 13 1 0 0.948533 2.298912 -0.454253 14 1 0 1.942083 2.249290 1.013902 15 6 0 -2.075299 -1.405547 -0.687865 16 1 0 -1.699094 -2.426126 -0.625890 17 1 0 -2.078312 -1.095796 -1.731083 18 1 0 -3.098372 -1.390378 -0.313546 19 8 0 -1.835174 0.849532 0.164126 20 8 0 -1.967317 1.378183 -1.012539 21 8 0 2.541620 0.211296 -0.332679 22 8 0 2.968666 -1.148325 -0.262006 23 1 0 3.021246 -1.376890 -1.194640 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9402271 0.8324036 0.7290371 ********************************************************************** 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 -- -19.37065 -19.32124 -19.31460 -19.31350 -10.37020 Alpha occ. eigenvalues -- -10.34727 -10.29446 -10.29439 -10.28992 -10.27882 Alpha occ. eigenvalues -- -1.30755 -1.23840 -1.02624 -0.99746 -0.89662 Alpha occ. eigenvalues -- -0.85769 -0.81281 -0.80129 -0.70706 -0.66913 Alpha occ. eigenvalues -- -0.64226 -0.60844 -0.60531 -0.58907 -0.57089 Alpha occ. eigenvalues -- -0.55411 -0.53980 -0.52385 -0.50314 -0.49883 Alpha occ. eigenvalues -- -0.48711 -0.47507 -0.47396 -0.45885 -0.44565 Alpha occ. eigenvalues -- -0.43459 -0.43161 -0.40102 -0.36533 -0.36386 Alpha occ. eigenvalues -- -0.34997 Alpha virt. eigenvalues -- 0.02637 0.03303 0.03727 0.04170 0.04985 Alpha virt. eigenvalues -- 0.05532 0.05643 0.05812 0.06713 0.07470 Alpha virt. eigenvalues -- 0.07855 0.08081 0.08560 0.09682 0.10170 Alpha virt. eigenvalues -- 0.10839 0.11242 0.11393 0.12246 0.12486 Alpha virt. eigenvalues -- 0.12733 0.12927 0.13209 0.13740 0.14075 Alpha virt. eigenvalues -- 0.14273 0.14955 0.15024 0.15453 0.16094 Alpha virt. eigenvalues -- 0.16631 0.17143 0.17313 0.17890 0.18285 Alpha virt. eigenvalues -- 0.18788 0.19331 0.20012 0.20479 0.20724 Alpha virt. eigenvalues -- 0.21512 0.21851 0.22238 0.23053 0.23303 Alpha virt. eigenvalues -- 0.23599 0.24238 0.24360 0.25187 0.25642 Alpha virt. eigenvalues -- 0.26090 0.26419 0.26940 0.27090 0.27545 Alpha virt. eigenvalues -- 0.27812 0.27995 0.28704 0.28919 0.29099 Alpha virt. eigenvalues -- 0.30354 0.30422 0.31033 0.31611 0.32131 Alpha virt. eigenvalues -- 0.32269 0.32754 0.33290 0.33883 0.34543 Alpha virt. eigenvalues -- 0.35041 0.35244 0.35971 0.36151 0.36977 Alpha virt. eigenvalues -- 0.37303 0.37524 0.37983 0.38235 0.38440 Alpha virt. eigenvalues -- 0.39228 0.39464 0.39727 0.40283 0.40680 Alpha virt. eigenvalues -- 0.40890 0.41474 0.41748 0.42716 0.43001 Alpha virt. eigenvalues -- 0.43462 0.43753 0.44091 0.44315 0.44584 Alpha virt. eigenvalues -- 0.44816 0.45557 0.46026 0.46280 0.47341 Alpha virt. eigenvalues -- 0.47964 0.48069 0.48662 0.49107 0.49834 Alpha virt. eigenvalues -- 0.50098 0.50339 0.50933 0.51396 0.51849 Alpha virt. eigenvalues -- 0.52591 0.53049 0.53348 0.53737 0.54262 Alpha virt. eigenvalues -- 0.54564 0.55177 0.55671 0.56179 0.56411 Alpha virt. eigenvalues -- 0.56934 0.57759 0.58238 0.58582 0.59131 Alpha virt. eigenvalues -- 0.59825 0.60167 0.61086 0.61613 0.61682 Alpha virt. eigenvalues -- 0.62617 0.62933 0.63460 0.63994 0.64572 Alpha virt. eigenvalues -- 0.65265 0.66333 0.66623 0.67433 0.68390 Alpha virt. eigenvalues -- 0.69023 0.69458 0.69989 0.70777 0.71395 Alpha virt. eigenvalues -- 0.72032 0.72476 0.73285 0.73751 0.74599 Alpha virt. eigenvalues -- 0.75125 0.75668 0.76880 0.77500 0.77754 Alpha virt. eigenvalues -- 0.78312 0.78814 0.79086 0.79817 0.80125 Alpha virt. eigenvalues -- 0.81315 0.81395 0.82256 0.82410 0.83100 Alpha virt. eigenvalues -- 0.83855 0.84687 0.84868 0.85676 0.86182 Alpha virt. eigenvalues -- 0.86664 0.87429 0.88500 0.88954 0.89079 Alpha virt. eigenvalues -- 0.89481 0.90346 0.90824 0.91235 0.91491 Alpha virt. eigenvalues -- 0.92269 0.92780 0.93259 0.93777 0.94357 Alpha virt. eigenvalues -- 0.94608 0.95413 0.95944 0.96333 0.96383 Alpha virt. eigenvalues -- 0.97259 0.97517 0.98199 0.98537 0.99398 Alpha virt. eigenvalues -- 1.00441 1.00890 1.01581 1.02278 1.02410 Alpha virt. eigenvalues -- 1.03383 1.03759 1.04038 1.04413 1.04938 Alpha virt. eigenvalues -- 1.05505 1.06868 1.07452 1.07711 1.08399 Alpha virt. eigenvalues -- 1.09313 1.09565 1.10879 1.11267 1.11482 Alpha virt. eigenvalues -- 1.12124 1.13256 1.13284 1.14129 1.14840 Alpha virt. eigenvalues -- 1.15562 1.15679 1.16175 1.16755 1.17127 Alpha virt. eigenvalues -- 1.18235 1.19160 1.19810 1.20357 1.21503 Alpha virt. eigenvalues -- 1.21774 1.22448 1.23247 1.24017 1.24659 Alpha virt. eigenvalues -- 1.25595 1.26345 1.26536 1.27411 1.28519 Alpha virt. eigenvalues -- 1.29475 1.29967 1.30864 1.31044 1.31279 Alpha virt. eigenvalues -- 1.32367 1.33923 1.34526 1.35451 1.36019 Alpha virt. eigenvalues -- 1.36982 1.37472 1.37485 1.38222 1.38692 Alpha virt. eigenvalues -- 1.39558 1.39823 1.41236 1.41851 1.42468 Alpha virt. eigenvalues -- 1.42752 1.43363 1.44540 1.44871 1.46121 Alpha virt. eigenvalues -- 1.46695 1.47110 1.48354 1.48486 1.49609 Alpha virt. eigenvalues -- 1.50290 1.51755 1.52013 1.52247 1.52770 Alpha virt. eigenvalues -- 1.53764 1.54508 1.54990 1.55510 1.55833 Alpha virt. eigenvalues -- 1.57033 1.57732 1.58453 1.59445 1.60228 Alpha virt. eigenvalues -- 1.60674 1.61524 1.62379 1.62646 1.63275 Alpha virt. eigenvalues -- 1.63577 1.64751 1.65252 1.65312 1.66116 Alpha virt. eigenvalues -- 1.66165 1.66866 1.67423 1.67834 1.69319 Alpha virt. eigenvalues -- 1.69919 1.70529 1.71308 1.72309 1.72497 Alpha virt. eigenvalues -- 1.73868 1.74391 1.74526 1.74787 1.75229 Alpha virt. eigenvalues -- 1.76407 1.77242 1.77918 1.78223 1.78687 Alpha virt. eigenvalues -- 1.80088 1.80613 1.81400 1.81674 1.82656 Alpha virt. eigenvalues -- 1.82835 1.84595 1.85391 1.86115 1.87008 Alpha virt. eigenvalues -- 1.87499 1.87860 1.88515 1.89345 1.91287 Alpha virt. eigenvalues -- 1.91689 1.93030 1.93790 1.94147 1.94497 Alpha virt. eigenvalues -- 1.95110 1.96582 1.97784 1.98602 1.99902 Alpha virt. eigenvalues -- 2.00290 2.00908 2.02526 2.02970 2.03643 Alpha virt. eigenvalues -- 2.03754 2.04946 2.05406 2.06888 2.07463 Alpha virt. eigenvalues -- 2.08499 2.09139 2.09869 2.11591 2.12595 Alpha virt. eigenvalues -- 2.12922 2.14100 2.14847 2.16302 2.16306 Alpha virt. eigenvalues -- 2.16515 2.17602 2.18862 2.19996 2.21410 Alpha virt. eigenvalues -- 2.22129 2.22827 2.22945 2.23954 2.24556 Alpha virt. eigenvalues -- 2.25103 2.26196 2.26802 2.27997 2.30058 Alpha virt. eigenvalues -- 2.31089 2.31459 2.32731 2.32978 2.33733 Alpha virt. eigenvalues -- 2.35544 2.36034 2.37252 2.38032 2.38775 Alpha virt. eigenvalues -- 2.39613 2.40488 2.41748 2.42397 2.43941 Alpha virt. eigenvalues -- 2.44425 2.45678 2.47621 2.48855 2.51171 Alpha virt. eigenvalues -- 2.51455 2.52440 2.54033 2.56185 2.57200 Alpha virt. eigenvalues -- 2.58824 2.60656 2.61839 2.62826 2.63389 Alpha virt. eigenvalues -- 2.64607 2.66618 2.68368 2.71381 2.71993 Alpha virt. eigenvalues -- 2.73322 2.74014 2.75177 2.77352 2.78764 Alpha virt. eigenvalues -- 2.78956 2.81159 2.82917 2.84917 2.87534 Alpha virt. eigenvalues -- 2.88356 2.92188 2.95078 2.95217 2.98108 Alpha virt. eigenvalues -- 3.00267 3.01785 3.02220 3.04019 3.05888 Alpha virt. eigenvalues -- 3.06468 3.08910 3.11149 3.13533 3.15349 Alpha virt. eigenvalues -- 3.18565 3.19033 3.22039 3.22372 3.25860 Alpha virt. eigenvalues -- 3.26151 3.27892 3.29691 3.31339 3.32141 Alpha virt. eigenvalues -- 3.32991 3.34072 3.34376 3.36663 3.38673 Alpha virt. eigenvalues -- 3.39822 3.41414 3.42805 3.43417 3.45637 Alpha virt. eigenvalues -- 3.46583 3.46955 3.48461 3.49575 3.50736 Alpha virt. eigenvalues -- 3.51158 3.51956 3.53082 3.54444 3.56234 Alpha virt. eigenvalues -- 3.56742 3.57373 3.59194 3.60522 3.61091 Alpha virt. eigenvalues -- 3.61489 3.61883 3.63493 3.64256 3.65429 Alpha virt. eigenvalues -- 3.65866 3.67859 3.68854 3.69241 3.71125 Alpha virt. eigenvalues -- 3.71623 3.73130 3.74029 3.74648 3.75695 Alpha virt. eigenvalues -- 3.76967 3.78954 3.80006 3.80191 3.81261 Alpha virt. eigenvalues -- 3.82152 3.83168 3.83532 3.84566 3.85270 Alpha virt. eigenvalues -- 3.87765 3.88995 3.89937 3.92210 3.93240 Alpha virt. eigenvalues -- 3.93888 3.94556 3.95616 3.96494 3.97184 Alpha virt. eigenvalues -- 3.98793 3.99107 4.01013 4.02454 4.03779 Alpha virt. eigenvalues -- 4.04651 4.05598 4.06602 4.07259 4.07726 Alpha virt. eigenvalues -- 4.09716 4.10700 4.11710 4.12439 4.13285 Alpha virt. eigenvalues -- 4.13571 4.14822 4.15206 4.18379 4.19755 Alpha virt. eigenvalues -- 4.21008 4.21689 4.22531 4.24428 4.24621 Alpha virt. eigenvalues -- 4.25828 4.28391 4.30340 4.31898 4.32403 Alpha virt. eigenvalues -- 4.33091 4.34741 4.35815 4.39132 4.40064 Alpha virt. eigenvalues -- 4.41486 4.42591 4.44645 4.45575 4.46826 Alpha virt. eigenvalues -- 4.47541 4.49423 4.50582 4.52811 4.53332 Alpha virt. eigenvalues -- 4.55758 4.56731 4.57525 4.58449 4.59240 Alpha virt. eigenvalues -- 4.60270 4.61006 4.62945 4.63955 4.64210 Alpha virt. eigenvalues -- 4.66395 4.67175 4.69150 4.70333 4.71736 Alpha virt. eigenvalues -- 4.72825 4.74471 4.74731 4.75649 4.77114 Alpha virt. eigenvalues -- 4.77818 4.80176 4.80830 4.82117 4.84196 Alpha virt. eigenvalues -- 4.85868 4.86952 4.88345 4.90487 4.92871 Alpha virt. eigenvalues -- 4.93692 4.94626 4.95680 4.97975 4.99140 Alpha virt. eigenvalues -- 5.01462 5.04062 5.04636 5.05827 5.06545 Alpha virt. eigenvalues -- 5.07852 5.09459 5.10657 5.11344 5.11724 Alpha virt. eigenvalues -- 5.14002 5.15220 5.16845 5.18250 5.19158 Alpha virt. eigenvalues -- 5.20113 5.21746 5.23575 5.25037 5.25502 Alpha virt. eigenvalues -- 5.26226 5.27379 5.29244 5.29512 5.32886 Alpha virt. eigenvalues -- 5.33489 5.35388 5.36085 5.39233 5.40063 Alpha virt. eigenvalues -- 5.42084 5.43159 5.45276 5.46684 5.48840 Alpha virt. eigenvalues -- 5.49746 5.51844 5.54303 5.56468 5.58493 Alpha virt. eigenvalues -- 5.60206 5.64320 5.65176 5.66514 5.69798 Alpha virt. eigenvalues -- 5.70784 5.72317 5.81345 5.82025 5.86578 Alpha virt. eigenvalues -- 5.88214 5.88817 5.90555 5.90987 5.95254 Alpha virt. eigenvalues -- 5.96592 5.97896 5.99550 6.01468 6.02900 Alpha virt. eigenvalues -- 6.05455 6.06995 6.08693 6.09619 6.11179 Alpha virt. eigenvalues -- 6.14506 6.21524 6.26889 6.30352 6.31157 Alpha virt. eigenvalues -- 6.33187 6.33832 6.38577 6.42075 6.45050 Alpha virt. eigenvalues -- 6.51268 6.52174 6.53815 6.56556 6.58919 Alpha virt. eigenvalues -- 6.60214 6.62373 6.64540 6.65189 6.67212 Alpha virt. eigenvalues -- 6.69755 6.70177 6.72348 6.73430 6.75929 Alpha virt. eigenvalues -- 6.76897 6.81387 6.85351 6.86858 6.87848 Alpha virt. eigenvalues -- 6.89711 6.91904 6.94457 6.95935 6.99665 Alpha virt. eigenvalues -- 7.00508 7.05061 7.09372 7.11201 7.12221 Alpha virt. eigenvalues -- 7.21772 7.22388 7.23840 7.27846 7.28524 Alpha virt. eigenvalues -- 7.35689 7.38677 7.44368 7.50688 7.51908 Alpha virt. eigenvalues -- 7.58657 7.75940 7.84195 7.90553 8.03127 Alpha virt. eigenvalues -- 8.22036 8.38442 8.42202 13.82908 15.09898 Alpha virt. eigenvalues -- 15.62652 16.26245 17.65085 17.87910 17.98126 Alpha virt. eigenvalues -- 18.37826 18.78286 19.81596 Beta occ. eigenvalues -- -19.36162 -19.31458 -19.31350 -19.30454 -10.37054 Beta occ. eigenvalues -- -10.34728 -10.29447 -10.29419 -10.28972 -10.27880 Beta occ. eigenvalues -- -1.27890 -1.23838 -1.02594 -0.97706 -0.87997 Beta occ. eigenvalues -- -0.85295 -0.81166 -0.80068 -0.70410 -0.66048 Beta occ. eigenvalues -- -0.64165 -0.60319 -0.58171 -0.58065 -0.55697 Beta occ. eigenvalues -- -0.54510 -0.53398 -0.50693 -0.50136 -0.49493 Beta occ. eigenvalues -- -0.48134 -0.47413 -0.47007 -0.45529 -0.43475 Beta occ. eigenvalues -- -0.43342 -0.42648 -0.40088 -0.35136 -0.34578 Beta virt. eigenvalues -- -0.03106 0.02643 0.03302 0.03744 0.04192 Beta virt. eigenvalues -- 0.04984 0.05556 0.05653 0.05823 0.06717 Beta virt. eigenvalues -- 0.07487 0.07869 0.08094 0.08559 0.09697 Beta virt. eigenvalues -- 0.10210 0.10887 0.11256 0.11424 0.12288 Beta virt. eigenvalues -- 0.12518 0.12837 0.12940 0.13218 0.13754 Beta virt. eigenvalues -- 0.14110 0.14301 0.14976 0.15045 0.15468 Beta virt. eigenvalues -- 0.16122 0.16629 0.17183 0.17402 0.18034 Beta virt. eigenvalues -- 0.18421 0.18905 0.19480 0.20035 0.20600 Beta virt. eigenvalues -- 0.20765 0.21548 0.21980 0.22505 0.23278 Beta virt. eigenvalues -- 0.23344 0.23622 0.24287 0.24466 0.25279 Beta virt. eigenvalues -- 0.25653 0.26122 0.26438 0.27050 0.27178 Beta virt. eigenvalues -- 0.27788 0.27880 0.28089 0.28872 0.29131 Beta virt. eigenvalues -- 0.29210 0.30397 0.30625 0.31131 0.31695 Beta virt. eigenvalues -- 0.32176 0.32307 0.32817 0.33347 0.33887 Beta virt. eigenvalues -- 0.34597 0.35072 0.35260 0.36015 0.36185 Beta virt. eigenvalues -- 0.37016 0.37331 0.37590 0.38012 0.38270 Beta virt. eigenvalues -- 0.38474 0.39216 0.39470 0.39756 0.40305 Beta virt. eigenvalues -- 0.40735 0.40925 0.41474 0.41754 0.42731 Beta virt. eigenvalues -- 0.43009 0.43487 0.43792 0.44095 0.44344 Beta virt. eigenvalues -- 0.44601 0.44817 0.45585 0.46042 0.46314 Beta virt. eigenvalues -- 0.47366 0.47986 0.48100 0.48717 0.49159 Beta virt. eigenvalues -- 0.49846 0.50157 0.50368 0.50948 0.51399 Beta virt. eigenvalues -- 0.51908 0.52613 0.53076 0.53356 0.53781 Beta virt. eigenvalues -- 0.54268 0.54582 0.55205 0.55711 0.56194 Beta virt. eigenvalues -- 0.56448 0.56942 0.57766 0.58258 0.58661 Beta virt. eigenvalues -- 0.59123 0.59843 0.60183 0.61113 0.61640 Beta virt. eigenvalues -- 0.61712 0.62633 0.63024 0.63482 0.64011 Beta virt. eigenvalues -- 0.64595 0.65351 0.66375 0.66658 0.67473 Beta virt. eigenvalues -- 0.68425 0.69057 0.69515 0.70093 0.70821 Beta virt. eigenvalues -- 0.71522 0.72061 0.72565 0.73371 0.73784 Beta virt. eigenvalues -- 0.74660 0.75284 0.75689 0.76940 0.77578 Beta virt. eigenvalues -- 0.77796 0.78343 0.78999 0.79148 0.79852 Beta virt. eigenvalues -- 0.80185 0.81363 0.81420 0.82326 0.82495 Beta virt. eigenvalues -- 0.83204 0.83954 0.84755 0.84906 0.85710 Beta virt. eigenvalues -- 0.86222 0.86689 0.87525 0.88597 0.89008 Beta virt. eigenvalues -- 0.89146 0.89578 0.90376 0.90872 0.91266 Beta virt. eigenvalues -- 0.91488 0.92281 0.92813 0.93309 0.93810 Beta virt. eigenvalues -- 0.94423 0.94770 0.95522 0.96030 0.96418 Beta virt. eigenvalues -- 0.96479 0.97348 0.97549 0.98231 0.98618 Beta virt. eigenvalues -- 0.99435 1.00482 1.00930 1.01660 1.02412 Beta virt. eigenvalues -- 1.02466 1.03454 1.03776 1.04207 1.04552 Beta virt. eigenvalues -- 1.05004 1.05589 1.06909 1.07559 1.07797 Beta virt. eigenvalues -- 1.08451 1.09343 1.09605 1.10897 1.11304 Beta virt. eigenvalues -- 1.11534 1.12182 1.13300 1.13339 1.14173 Beta virt. eigenvalues -- 1.14907 1.15573 1.15706 1.16188 1.16828 Beta virt. eigenvalues -- 1.17168 1.18305 1.19177 1.19849 1.20460 Beta virt. eigenvalues -- 1.21567 1.21843 1.22469 1.23255 1.24122 Beta virt. eigenvalues -- 1.24702 1.25630 1.26389 1.26561 1.27453 Beta virt. eigenvalues -- 1.28528 1.29541 1.30005 1.30922 1.31092 Beta virt. eigenvalues -- 1.31312 1.32437 1.34047 1.34579 1.35508 Beta virt. eigenvalues -- 1.36090 1.37118 1.37504 1.37536 1.38280 Beta virt. eigenvalues -- 1.38753 1.39597 1.39868 1.41289 1.41882 Beta virt. eigenvalues -- 1.42550 1.42866 1.43406 1.44599 1.44960 Beta virt. eigenvalues -- 1.46173 1.46749 1.47144 1.48471 1.48568 Beta virt. eigenvalues -- 1.49641 1.50455 1.51812 1.52105 1.52420 Beta virt. eigenvalues -- 1.52835 1.53879 1.54602 1.55046 1.55596 Beta virt. eigenvalues -- 1.55922 1.57064 1.57837 1.58483 1.59533 Beta virt. eigenvalues -- 1.60284 1.60707 1.61555 1.62435 1.62768 Beta virt. eigenvalues -- 1.63384 1.63626 1.64775 1.65330 1.65354 Beta virt. eigenvalues -- 1.66169 1.66319 1.66934 1.67490 1.67887 Beta virt. eigenvalues -- 1.69393 1.69960 1.70561 1.71395 1.72338 Beta virt. eigenvalues -- 1.72539 1.73914 1.74474 1.74537 1.75003 Beta virt. eigenvalues -- 1.75297 1.76464 1.77360 1.77963 1.78267 Beta virt. eigenvalues -- 1.78844 1.80164 1.80671 1.81490 1.81810 Beta virt. eigenvalues -- 1.82709 1.82890 1.84696 1.85468 1.86170 Beta virt. eigenvalues -- 1.87115 1.87602 1.87901 1.88680 1.89414 Beta virt. eigenvalues -- 1.91369 1.91761 1.93077 1.93910 1.94207 Beta virt. eigenvalues -- 1.94603 1.95238 1.96676 1.97871 1.98734 Beta virt. eigenvalues -- 2.00037 2.00400 2.01022 2.02789 2.03163 Beta virt. eigenvalues -- 2.03741 2.03828 2.05030 2.05549 2.07012 Beta virt. eigenvalues -- 2.07650 2.08555 2.09263 2.10057 2.11693 Beta virt. eigenvalues -- 2.12691 2.12987 2.14454 2.14979 2.16515 Beta virt. eigenvalues -- 2.16574 2.16804 2.17784 2.19199 2.20210 Beta virt. eigenvalues -- 2.21561 2.22216 2.23068 2.23143 2.24228 Beta virt. eigenvalues -- 2.24647 2.25488 2.26397 2.26993 2.28257 Beta virt. eigenvalues -- 2.30539 2.31333 2.31802 2.33151 2.33301 Beta virt. eigenvalues -- 2.34165 2.35701 2.36207 2.37544 2.38212 Beta virt. eigenvalues -- 2.39006 2.39806 2.40602 2.42097 2.42711 Beta virt. eigenvalues -- 2.44121 2.44945 2.45858 2.47838 2.48932 Beta virt. eigenvalues -- 2.51612 2.51804 2.52667 2.54228 2.56293 Beta virt. eigenvalues -- 2.57493 2.59090 2.60810 2.61954 2.63431 Beta virt. eigenvalues -- 2.63807 2.65131 2.66786 2.68634 2.71518 Beta virt. eigenvalues -- 2.72391 2.73486 2.74291 2.75346 2.77516 Beta virt. eigenvalues -- 2.78841 2.79146 2.81369 2.83239 2.85056 Beta virt. eigenvalues -- 2.87779 2.88545 2.92305 2.95212 2.95498 Beta virt. eigenvalues -- 2.98318 3.00405 3.01997 3.02617 3.04259 Beta virt. eigenvalues -- 3.06007 3.06705 3.09068 3.11515 3.13735 Beta virt. eigenvalues -- 3.15540 3.18680 3.19193 3.22202 3.22622 Beta virt. eigenvalues -- 3.25893 3.26751 3.28000 3.29813 3.31721 Beta virt. eigenvalues -- 3.32398 3.33260 3.34179 3.34860 3.36706 Beta virt. eigenvalues -- 3.38729 3.39874 3.41449 3.42884 3.43517 Beta virt. eigenvalues -- 3.45731 3.46809 3.47076 3.48702 3.49731 Beta virt. eigenvalues -- 3.50809 3.51213 3.52140 3.53224 3.54500 Beta virt. eigenvalues -- 3.56299 3.56779 3.57436 3.59297 3.60577 Beta virt. eigenvalues -- 3.61142 3.61539 3.61911 3.63619 3.64298 Beta virt. eigenvalues -- 3.65456 3.65891 3.67947 3.68894 3.69415 Beta virt. eigenvalues -- 3.71188 3.71682 3.73181 3.74068 3.74770 Beta virt. eigenvalues -- 3.75746 3.77016 3.79051 3.80072 3.80317 Beta virt. eigenvalues -- 3.81313 3.82182 3.83198 3.83585 3.84605 Beta virt. eigenvalues -- 3.85310 3.87805 3.89035 3.89994 3.92246 Beta virt. eigenvalues -- 3.93290 3.93924 3.94622 3.95714 3.96577 Beta virt. eigenvalues -- 3.97272 3.98859 3.99163 4.01136 4.02495 Beta virt. eigenvalues -- 4.03876 4.04685 4.05630 4.06658 4.07318 Beta virt. eigenvalues -- 4.07747 4.09747 4.10781 4.11824 4.12517 Beta virt. eigenvalues -- 4.13373 4.13602 4.14932 4.15303 4.18418 Beta virt. eigenvalues -- 4.19781 4.21142 4.21755 4.22622 4.24461 Beta virt. eigenvalues -- 4.24712 4.25870 4.28456 4.30377 4.32068 Beta virt. eigenvalues -- 4.32481 4.33214 4.34940 4.35867 4.39202 Beta virt. eigenvalues -- 4.40128 4.41630 4.42849 4.44707 4.45637 Beta virt. eigenvalues -- 4.47008 4.47670 4.49665 4.50637 4.52833 Beta virt. eigenvalues -- 4.53784 4.55796 4.56773 4.57570 4.58571 Beta virt. eigenvalues -- 4.59425 4.60798 4.61087 4.63046 4.64215 Beta virt. eigenvalues -- 4.64878 4.66456 4.67222 4.69501 4.70586 Beta virt. eigenvalues -- 4.72097 4.73324 4.74501 4.74921 4.75964 Beta virt. eigenvalues -- 4.77441 4.77907 4.80293 4.81106 4.82290 Beta virt. eigenvalues -- 4.84860 4.86065 4.87052 4.88469 4.90592 Beta virt. eigenvalues -- 4.93528 4.93846 4.94800 4.95981 4.98105 Beta virt. eigenvalues -- 4.99329 5.01506 5.04258 5.04709 5.05860 Beta virt. eigenvalues -- 5.06640 5.07906 5.09593 5.10824 5.11398 Beta virt. eigenvalues -- 5.11926 5.14103 5.15286 5.17002 5.18330 Beta virt. eigenvalues -- 5.19219 5.20133 5.21833 5.23638 5.25066 Beta virt. eigenvalues -- 5.25566 5.26264 5.27466 5.29276 5.29551 Beta virt. eigenvalues -- 5.33012 5.33552 5.35477 5.36128 5.39308 Beta virt. eigenvalues -- 5.40214 5.42157 5.43221 5.45310 5.46754 Beta virt. eigenvalues -- 5.48875 5.49796 5.51883 5.54366 5.56523 Beta virt. eigenvalues -- 5.58532 5.60353 5.64397 5.65269 5.66537 Beta virt. eigenvalues -- 5.69838 5.70808 5.72419 5.81899 5.82322 Beta virt. eigenvalues -- 5.86751 5.88301 5.88903 5.90663 5.91134 Beta virt. eigenvalues -- 5.95327 5.96895 5.98012 5.99796 6.01823 Beta virt. eigenvalues -- 6.03128 6.05642 6.07244 6.09439 6.10892 Beta virt. eigenvalues -- 6.12319 6.14771 6.21607 6.27868 6.30569 Beta virt. eigenvalues -- 6.33335 6.33982 6.37332 6.40604 6.42425 Beta virt. eigenvalues -- 6.45573 6.51984 6.52375 6.54872 6.57342 Beta virt. eigenvalues -- 6.59585 6.60446 6.63879 6.64963 6.65750 Beta virt. eigenvalues -- 6.67416 6.70445 6.71120 6.73584 6.74578 Beta virt. eigenvalues -- 6.77127 6.77507 6.82344 6.85643 6.89363 Beta virt. eigenvalues -- 6.91021 6.92777 6.93257 6.95808 6.96042 Beta virt. eigenvalues -- 6.99810 7.00650 7.09357 7.10518 7.11928 Beta virt. eigenvalues -- 7.12741 7.22292 7.23740 7.27046 7.28543 Beta virt. eigenvalues -- 7.29641 7.36516 7.40687 7.45902 7.51422 Beta virt. eigenvalues -- 7.54329 7.58676 7.75978 7.85260 7.90617 Beta virt. eigenvalues -- 8.04442 8.22043 8.38481 8.43189 13.85620 Beta virt. eigenvalues -- 15.09907 15.62684 16.27515 17.65074 17.87915 Beta virt. eigenvalues -- 17.98163 18.37865 18.78295 19.81640 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.526760 0.353181 -0.024394 -0.047340 -0.046808 -0.123438 2 C 0.353181 7.165367 0.407308 0.555645 -0.944171 -0.067299 3 H -0.024394 0.407308 0.409662 -0.016498 -0.030912 0.004852 4 H -0.047340 0.555645 -0.016498 0.541449 -0.192013 0.032204 5 C -0.046808 -0.944171 -0.030912 -0.192013 7.046897 -0.632299 6 C -0.123438 -0.067299 0.004852 0.032204 -0.632299 6.971735 7 H 0.013628 0.096583 0.022146 0.000912 -0.198615 0.106405 8 H 0.000941 0.074727 0.004861 0.004293 -0.213570 0.401069 9 C -0.016982 -0.126818 -0.017060 0.013157 0.244559 -0.143117 10 H -0.005719 0.013488 -0.007866 0.003678 0.037312 -0.075853 11 C -0.005298 -0.015189 -0.001046 -0.003971 0.009166 0.041813 12 H 0.007478 0.008851 0.001994 -0.003956 -0.024298 -0.014365 13 H -0.000971 -0.006415 0.000103 -0.000554 0.033569 -0.016523 14 H -0.003437 -0.004245 -0.000854 -0.000053 -0.020842 0.017576 15 C 0.026835 -0.195659 -0.052093 -0.056841 -0.673764 0.002420 16 H 0.002480 -0.037648 -0.010669 -0.004251 -0.005140 -0.030214 17 H 0.001079 -0.004026 -0.008499 0.002406 -0.088972 -0.012801 18 H -0.004290 -0.025597 0.001860 -0.022793 -0.069421 -0.002832 19 O 0.025820 0.070661 -0.010628 0.040444 -0.339734 0.126367 20 O -0.005034 0.027037 0.001529 -0.003709 -0.132603 -0.002620 21 O 0.004252 0.012758 0.001396 -0.000768 -0.045867 0.108744 22 O -0.001539 -0.009467 -0.001458 -0.000313 0.031548 0.034376 23 H -0.000408 -0.000026 -0.000360 -0.000015 -0.000638 0.007434 7 8 9 10 11 12 1 H 0.013628 0.000941 -0.016982 -0.005719 -0.005298 0.007478 2 C 0.096583 0.074727 -0.126818 0.013488 -0.015189 0.008851 3 H 0.022146 0.004861 -0.017060 -0.007866 -0.001046 0.001994 4 H 0.000912 0.004293 0.013157 0.003678 -0.003971 -0.003956 5 C -0.198615 -0.213570 0.244559 0.037312 0.009166 -0.024298 6 C 0.106405 0.401069 -0.143117 -0.075853 0.041813 -0.014365 7 H 1.223871 -0.018567 -0.222941 0.006419 -0.082402 0.039924 8 H -0.018567 0.765346 -0.229231 -0.036697 0.011314 0.004315 9 C -0.222941 -0.229231 6.251702 0.327597 -0.227465 0.008682 10 H 0.006419 -0.036697 0.327597 0.635299 -0.092112 0.003598 11 C -0.082402 0.011314 -0.227465 -0.092112 6.137384 0.307531 12 H 0.039924 0.004315 0.008682 0.003598 0.307531 0.399701 13 H -0.042996 -0.000760 -0.018378 -0.003572 0.420582 -0.023265 14 H -0.019602 0.002345 -0.073071 -0.047560 0.483587 -0.043643 15 C -0.174644 -0.030940 0.031209 0.000686 -0.001595 -0.006141 16 H -0.009834 -0.015907 0.012512 0.000771 0.002794 0.000048 17 H -0.070306 -0.010345 0.003680 0.000956 -0.000536 -0.001351 18 H -0.003344 0.004049 -0.003893 -0.000995 0.002055 0.000707 19 O -0.028796 0.000699 -0.007506 -0.005104 -0.009671 0.001290 20 O -0.007844 0.024216 -0.028202 -0.002472 0.012852 0.009880 21 O 0.045680 0.053769 -0.361050 -0.072133 0.033270 -0.003032 22 O -0.033481 -0.076112 -0.023837 -0.018210 -0.023549 0.002315 23 H -0.012217 0.004519 0.005206 0.012973 0.005938 0.000353 13 14 15 16 17 18 1 H -0.000971 -0.003437 0.026835 0.002480 0.001079 -0.004290 2 C -0.006415 -0.004245 -0.195659 -0.037648 -0.004026 -0.025597 3 H 0.000103 -0.000854 -0.052093 -0.010669 -0.008499 0.001860 4 H -0.000554 -0.000053 -0.056841 -0.004251 0.002406 -0.022793 5 C 0.033569 -0.020842 -0.673764 -0.005140 -0.088972 -0.069421 6 C -0.016523 0.017576 0.002420 -0.030214 -0.012801 -0.002832 7 H -0.042996 -0.019602 -0.174644 -0.009834 -0.070306 -0.003344 8 H -0.000760 0.002345 -0.030940 -0.015907 -0.010345 0.004049 9 C -0.018378 -0.073071 0.031209 0.012512 0.003680 -0.003893 10 H -0.003572 -0.047560 0.000686 0.000771 0.000956 -0.000995 11 C 0.420582 0.483587 -0.001595 0.002794 -0.000536 0.002055 12 H -0.023265 -0.043643 -0.006141 0.000048 -0.001351 0.000707 13 H 0.400401 0.012001 0.001159 0.000253 -0.000250 0.000358 14 H 0.012001 0.494237 0.002838 0.000327 0.000023 0.000149 15 C 0.001159 0.002838 7.249557 0.468263 0.495070 0.468537 16 H 0.000253 0.000327 0.468263 0.384830 0.003118 0.006950 17 H -0.000250 0.000023 0.495070 0.003118 0.421932 -0.016383 18 H 0.000358 0.000149 0.468537 0.006950 -0.016383 0.417348 19 O -0.001603 0.003706 0.010782 -0.011783 0.026461 -0.028651 20 O -0.003768 0.003587 -0.007649 -0.005093 0.015482 0.004498 21 O 0.004864 0.039171 0.002702 -0.000024 -0.000779 0.000262 22 O -0.005457 -0.010355 0.001145 -0.000097 0.001457 0.000284 23 H 0.000231 -0.000644 0.000308 -0.000097 0.000303 0.000046 19 20 21 22 23 1 H 0.025820 -0.005034 0.004252 -0.001539 -0.000408 2 C 0.070661 0.027037 0.012758 -0.009467 -0.000026 3 H -0.010628 0.001529 0.001396 -0.001458 -0.000360 4 H 0.040444 -0.003709 -0.000768 -0.000313 -0.000015 5 C -0.339734 -0.132603 -0.045867 0.031548 -0.000638 6 C 0.126367 -0.002620 0.108744 0.034376 0.007434 7 H -0.028796 -0.007844 0.045680 -0.033481 -0.012217 8 H 0.000699 0.024216 0.053769 -0.076112 0.004519 9 C -0.007506 -0.028202 -0.361050 -0.023837 0.005206 10 H -0.005104 -0.002472 -0.072133 -0.018210 0.012973 11 C -0.009671 0.012852 0.033270 -0.023549 0.005938 12 H 0.001290 0.009880 -0.003032 0.002315 0.000353 13 H -0.001603 -0.003768 0.004864 -0.005457 0.000231 14 H 0.003706 0.003587 0.039171 -0.010355 -0.000644 15 C 0.010782 -0.007649 0.002702 0.001145 0.000308 16 H -0.011783 -0.005093 -0.000024 -0.000097 -0.000097 17 H 0.026461 0.015482 -0.000779 0.001457 0.000303 18 H -0.028651 0.004498 0.000262 0.000284 0.000046 19 O 8.807072 -0.336630 0.000218 -0.000619 0.000082 20 O -0.336630 8.884169 0.002836 -0.000686 -0.000145 21 O 0.000218 0.002836 8.865101 -0.156166 0.016596 22 O -0.000619 -0.000686 -0.156166 8.438960 0.179019 23 H 0.000082 -0.000145 0.016596 0.179019 0.607858 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000865 -0.005415 0.004069 -0.004978 0.007382 -0.000055 2 C -0.005415 0.024884 -0.006298 0.010999 -0.026586 -0.013204 3 H 0.004069 -0.006298 -0.002129 -0.001464 0.008308 -0.002200 4 H -0.004978 0.010999 -0.001464 0.009624 -0.021572 -0.000797 5 C 0.007382 -0.026586 0.008308 -0.021572 -0.008109 0.052272 6 C -0.000055 -0.013204 -0.002200 -0.000797 0.052272 0.015902 7 H 0.000672 -0.007286 -0.000110 -0.001183 0.028700 -0.010310 8 H -0.002776 0.011994 -0.001422 0.003031 -0.039755 -0.021263 9 C 0.001956 -0.006985 0.001258 -0.002001 0.006191 -0.004979 10 H 0.000002 -0.001494 0.000917 -0.000524 0.002474 0.002151 11 C -0.000543 0.003574 -0.000017 0.000254 -0.007757 0.008330 12 H 0.000315 -0.001101 -0.000028 -0.000126 0.004503 -0.003330 13 H -0.000136 -0.000472 0.000019 -0.000006 0.001939 -0.001720 14 H 0.000301 0.001828 -0.000040 0.000088 -0.003505 0.001909 15 C -0.001094 0.010133 -0.001312 0.005096 -0.028806 0.006047 16 H 0.000468 -0.006547 -0.000009 -0.001801 0.013144 0.001325 17 H -0.000189 0.004505 0.000079 0.001001 -0.009447 0.000221 18 H -0.000305 0.004169 -0.000248 0.002001 -0.011739 0.000065 19 O -0.000292 0.008038 0.000682 0.004522 0.006845 -0.019065 20 O -0.000275 -0.000281 -0.000084 -0.000412 0.026443 -0.003565 21 O -0.000059 0.000447 0.000001 0.000054 -0.000902 -0.000355 22 O 0.000022 0.000186 0.000037 -0.000003 -0.001228 0.001849 23 H 0.000002 0.000018 -0.000011 0.000006 0.000007 0.000061 7 8 9 10 11 12 1 H 0.000672 -0.002776 0.001956 0.000002 -0.000543 0.000315 2 C -0.007286 0.011994 -0.006985 -0.001494 0.003574 -0.001101 3 H -0.000110 -0.001422 0.001258 0.000917 -0.000017 -0.000028 4 H -0.001183 0.003031 -0.002001 -0.000524 0.000254 -0.000126 5 C 0.028700 -0.039755 0.006191 0.002474 -0.007757 0.004503 6 C -0.010310 -0.021263 -0.004979 0.002151 0.008330 -0.003330 7 H 0.021793 -0.040668 0.013565 0.003964 -0.003086 0.000534 8 H -0.040668 0.096320 -0.025323 -0.007727 0.003916 -0.001317 9 C 0.013565 -0.025323 0.027366 0.004259 -0.010927 0.003701 10 H 0.003964 -0.007727 0.004259 0.000966 -0.001853 0.001169 11 C -0.003086 0.003916 -0.010927 -0.001853 0.020557 -0.002157 12 H 0.000534 -0.001317 0.003701 0.001169 -0.002157 -0.000375 13 H 0.000711 -0.000814 0.005174 0.000458 -0.005515 0.001743 14 H -0.002434 0.002345 -0.009142 -0.002918 0.001759 -0.004338 15 C -0.004156 0.018648 -0.004584 -0.000978 0.001260 0.000099 16 H 0.001836 -0.006227 0.000570 0.000071 0.000025 -0.000027 17 H -0.003683 0.006460 -0.000971 -0.000191 -0.000012 -0.000002 18 H -0.000617 0.001817 -0.000393 -0.000037 -0.000065 -0.000006 19 O 0.008800 -0.008307 0.009470 0.001457 -0.006134 0.001979 20 O -0.009561 0.006224 -0.005539 -0.000855 0.004219 -0.002606 21 O -0.001913 0.003658 -0.002873 -0.001161 0.001062 -0.000304 22 O 0.000689 -0.001107 0.000235 0.000413 -0.000052 0.000065 23 H -0.000040 0.000142 -0.000199 -0.000108 -0.000007 -0.000008 13 14 15 16 17 18 1 H -0.000136 0.000301 -0.001094 0.000468 -0.000189 -0.000305 2 C -0.000472 0.001828 0.010133 -0.006547 0.004505 0.004169 3 H 0.000019 -0.000040 -0.001312 -0.000009 0.000079 -0.000248 4 H -0.000006 0.000088 0.005096 -0.001801 0.001001 0.002001 5 C 0.001939 -0.003505 -0.028806 0.013144 -0.009447 -0.011739 6 C -0.001720 0.001909 0.006047 0.001325 0.000221 0.000065 7 H 0.000711 -0.002434 -0.004156 0.001836 -0.003683 -0.000617 8 H -0.000814 0.002345 0.018648 -0.006227 0.006460 0.001817 9 C 0.005174 -0.009142 -0.004584 0.000570 -0.000971 -0.000393 10 H 0.000458 -0.002918 -0.000978 0.000071 -0.000191 -0.000037 11 C -0.005515 0.001759 0.001260 0.000025 -0.000012 -0.000065 12 H 0.001743 -0.004338 0.000099 -0.000027 -0.000002 -0.000006 13 H -0.002553 -0.004832 -0.000402 -0.000042 0.000003 -0.000016 14 H -0.004832 0.017125 0.000834 0.000055 0.000071 0.000025 15 C -0.000402 0.000834 0.016349 -0.000758 0.000008 0.003271 16 H -0.000042 0.000055 -0.000758 0.001910 -0.001445 -0.003013 17 H 0.000003 0.000071 0.000008 -0.001445 0.002065 0.001109 18 H -0.000016 0.000025 0.003271 -0.003013 0.001109 0.002503 19 O 0.000804 -0.003758 -0.011599 -0.001378 0.002045 0.003755 20 O -0.000475 0.003221 -0.008885 0.002208 -0.005987 -0.002701 21 O -0.000527 0.001203 0.000520 -0.000038 0.000105 0.000025 22 O 0.000063 -0.000125 -0.000380 0.000057 -0.000082 -0.000021 23 H -0.000024 0.000051 0.000055 -0.000009 0.000015 0.000004 19 20 21 22 23 1 H -0.000292 -0.000275 -0.000059 0.000022 0.000002 2 C 0.008038 -0.000281 0.000447 0.000186 0.000018 3 H 0.000682 -0.000084 0.000001 0.000037 -0.000011 4 H 0.004522 -0.000412 0.000054 -0.000003 0.000006 5 C 0.006845 0.026443 -0.000902 -0.001228 0.000007 6 C -0.019065 -0.003565 -0.000355 0.001849 0.000061 7 H 0.008800 -0.009561 -0.001913 0.000689 -0.000040 8 H -0.008307 0.006224 0.003658 -0.001107 0.000142 9 C 0.009470 -0.005539 -0.002873 0.000235 -0.000199 10 H 0.001457 -0.000855 -0.001161 0.000413 -0.000108 11 C -0.006134 0.004219 0.001062 -0.000052 -0.000007 12 H 0.001979 -0.002606 -0.000304 0.000065 -0.000008 13 H 0.000804 -0.000475 -0.000527 0.000063 -0.000024 14 H -0.003758 0.003221 0.001203 -0.000125 0.000051 15 C -0.011599 -0.008885 0.000520 -0.000380 0.000055 16 H -0.001378 0.002208 -0.000038 0.000057 -0.000009 17 H 0.002045 -0.005987 0.000105 -0.000082 0.000015 18 H 0.003755 -0.002701 0.000025 -0.000021 0.000004 19 O 0.475099 -0.181822 -0.000561 0.000166 -0.000020 20 O -0.181822 0.886037 0.000535 0.000008 0.000012 21 O -0.000561 0.000535 0.001374 0.000194 -0.000039 22 O 0.000166 0.000008 0.000194 -0.000689 0.000070 23 H -0.000020 0.000012 -0.000039 0.000070 0.000026 Mulliken charges and spin densities: 1 2 1 H 0.323205 -0.000063 2 C -1.349045 0.005106 3 H 0.326627 -0.000004 4 H 0.158887 0.001808 5 C 2.256615 -0.001199 6 C -0.733634 0.009290 7 H 0.370021 -0.003783 8 H 0.275666 -0.002152 9 C 0.601248 -0.000172 10 H 0.325515 0.000454 11 C -1.005451 0.006832 12 H 0.323381 -0.001618 13 H 0.250989 -0.006621 14 H 0.164757 -0.000278 15 C -1.562185 -0.000634 16 H 0.248412 0.000375 17 H 0.242280 -0.004322 18 H 0.271096 -0.000418 19 O -0.332877 0.290725 20 O -0.449631 0.705861 21 O -0.551799 0.000445 22 O -0.327759 0.000366 23 H 0.173683 0.000001 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.540327 0.006847 5 C 2.256615 -0.001199 6 C -0.087948 0.003355 9 C 0.926763 0.000282 11 C -0.266323 -0.001685 15 C -0.800397 -0.004998 19 O -0.332877 0.290725 20 O -0.449631 0.705861 21 O -0.551799 0.000445 22 O -0.154076 0.000367 Electronic spatial extent (au): = 1700.3147 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4047 Y= -2.5589 Z= 0.2489 Tot= 2.6026 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.1476 YY= -60.9678 ZZ= -58.2832 XY= 3.9822 XZ= -4.7252 YZ= 3.7704 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.3481 YY= 1.8317 ZZ= 4.5163 XY= 3.9822 XZ= -4.7252 YZ= 3.7704 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -10.9128 YYY= -2.4632 ZZZ= -6.8608 XYY= 10.8231 XXY= -13.3827 XXZ= -8.7925 XZZ= 10.7575 YZZ= -3.6249 YYZ= -3.0928 XYZ= 6.6506 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1321.1009 YYYY= -525.5679 ZZZZ= -309.0224 XXXY= -16.6462 XXXZ= -47.0538 YYYX= -21.3492 YYYZ= 5.7886 ZZZX= -13.0828 ZZZY= 3.4687 XXYY= -301.9181 XXZZ= -240.1983 YYZZ= -136.6227 XXYZ= 30.3735 YYXZ= -15.7507 ZZXY= -16.4289 N-N= 6.037531046558D+02 E-N=-2.465340924626D+03 KE= 5.340876661308D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00012 -0.54632 -0.19494 -0.18223 2 C(13) -0.00105 -1.18281 -0.42206 -0.39454 3 H(1) -0.00046 -2.03487 -0.72609 -0.67876 4 H(1) -0.00006 -0.28659 -0.10226 -0.09559 5 C(13) -0.00958 -10.76688 -3.84189 -3.59145 6 C(13) 0.00272 3.05279 1.08931 1.01830 7 H(1) -0.00023 -1.03988 -0.37106 -0.34687 8 H(1) -0.00039 -1.74637 -0.62315 -0.58253 9 C(13) -0.00036 -0.39910 -0.14241 -0.13312 10 H(1) 0.00018 0.78414 0.27980 0.26156 11 C(13) -0.00016 -0.18138 -0.06472 -0.06050 12 H(1) 0.00000 -0.00073 -0.00026 -0.00024 13 H(1) 0.00006 0.26667 0.09515 0.08895 14 H(1) -0.00010 -0.43302 -0.15451 -0.14444 15 C(13) 0.00296 3.32966 1.18810 1.11065 16 H(1) -0.00040 -1.80113 -0.64269 -0.60079 17 H(1) -0.00007 -0.32885 -0.11734 -0.10969 18 H(1) -0.00025 -1.12594 -0.40176 -0.37557 19 O(17) 0.04003 -24.26349 -8.65782 -8.09343 20 O(17) 0.04025 -24.39875 -8.70608 -8.13855 21 O(17) 0.00062 -0.37837 -0.13501 -0.12621 22 O(17) 0.00004 -0.02647 -0.00944 -0.00883 23 H(1) 0.00000 0.00276 0.00098 0.00092 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.002575 -0.002324 0.004899 2 Atom -0.003155 0.002591 0.000563 3 Atom -0.001540 0.001833 -0.000292 4 Atom -0.004233 0.001601 0.002632 5 Atom -0.003776 0.010247 -0.006471 6 Atom 0.010228 -0.007645 -0.002583 7 Atom 0.007260 -0.002137 -0.005123 8 Atom 0.000665 0.002580 -0.003245 9 Atom 0.005289 -0.002423 -0.002866 10 Atom 0.002407 -0.001614 -0.000792 11 Atom 0.005697 -0.004648 -0.001049 12 Atom 0.004839 -0.004250 -0.000589 13 Atom 0.007751 -0.003327 -0.004424 14 Atom 0.002564 -0.001589 -0.000975 15 Atom -0.011411 0.011048 0.000364 16 Atom -0.003297 0.006260 -0.002963 17 Atom -0.008317 0.011172 -0.002856 18 Atom -0.002244 0.007898 -0.005654 19 Atom 1.157618 -0.312851 -0.844767 20 Atom 2.106344 -0.636667 -1.469677 21 Atom 0.005232 -0.002289 -0.002943 22 Atom 0.001278 -0.000492 -0.000786 23 Atom 0.001116 -0.000296 -0.000820 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002055 0.004348 -0.004868 2 Atom -0.002284 0.002937 -0.006695 3 Atom -0.001697 0.001356 -0.003096 4 Atom 0.000747 -0.000717 -0.006417 5 Atom -0.008744 0.001854 -0.003842 6 Atom -0.006967 -0.013682 -0.001537 7 Atom -0.010745 -0.005423 0.002539 8 Atom -0.004617 -0.000760 0.000351 9 Atom -0.002550 0.002111 -0.000762 10 Atom -0.001838 0.002470 -0.000958 11 Atom 0.003173 0.001639 -0.000218 12 Atom 0.005270 0.007748 0.003260 13 Atom 0.004538 0.001424 -0.000053 14 Atom 0.001347 0.001818 0.000473 15 Atom 0.005441 0.007712 0.011535 16 Atom -0.001202 0.000411 0.000306 17 Atom 0.000361 0.000143 0.006773 18 Atom 0.006491 -0.000212 -0.000452 19 Atom 0.948139 0.212387 0.113490 20 Atom 1.744048 0.379093 0.205580 21 Atom -0.000106 0.000193 -0.000038 22 Atom -0.001197 0.000064 -0.000092 23 Atom -0.001038 -0.000251 0.000134 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0048 -2.570 -0.917 -0.857 -0.3273 0.7779 0.5364 1 H(1) Bbb -0.0045 -2.390 -0.853 -0.797 0.8671 0.4728 -0.1566 Bcc 0.0093 4.960 1.770 1.654 0.3754 -0.4138 0.8293 Baa -0.0056 -0.747 -0.267 -0.249 -0.4484 0.4886 0.7484 2 C(13) Bbb -0.0038 -0.516 -0.184 -0.172 0.8490 0.4946 0.1857 Bcc 0.0094 1.263 0.451 0.421 -0.2795 0.7187 -0.6367 Baa -0.0025 -1.360 -0.485 -0.454 -0.3676 0.4374 0.8207 3 H(1) Bbb -0.0022 -1.194 -0.426 -0.398 0.8716 0.4699 0.1400 Bcc 0.0048 2.554 0.911 0.852 -0.3244 0.7668 -0.5540 Baa -0.0044 -2.338 -0.834 -0.780 0.6921 -0.5664 -0.4475 4 H(1) Bbb -0.0043 -2.270 -0.810 -0.757 0.7174 0.4710 0.5134 Bcc 0.0086 4.608 1.644 1.537 -0.0800 -0.6763 0.7323 Baa -0.0080 -1.070 -0.382 -0.357 0.9026 0.4302 -0.0139 5 C(13) Bbb -0.0073 -0.981 -0.350 -0.327 -0.0705 0.1796 0.9812 Bcc 0.0153 2.050 0.732 0.684 -0.4247 0.8847 -0.1924 Baa -0.0151 -2.023 -0.722 -0.675 0.5021 0.5994 0.6234 6 C(13) Bbb -0.0048 -0.645 -0.230 -0.215 -0.1849 0.7786 -0.5997 Bcc 0.0199 2.668 0.952 0.890 0.8448 -0.1858 -0.5017 Baa -0.0094 -5.026 -1.793 -1.676 0.5830 0.7603 0.2865 7 H(1) Bbb -0.0065 -3.489 -1.245 -1.164 0.0573 -0.3902 0.9190 Bcc 0.0160 8.515 3.038 2.840 0.8105 -0.5193 -0.2710 Baa -0.0036 -1.910 -0.682 -0.637 0.5047 0.3330 0.7965 8 H(1) Bbb -0.0028 -1.503 -0.536 -0.501 -0.5884 -0.5424 0.5996 Bcc 0.0064 3.413 1.218 1.138 -0.6317 0.7713 0.0779 Baa -0.0035 -0.463 -0.165 -0.154 -0.0808 0.4566 0.8860 9 C(13) Bbb -0.0031 -0.421 -0.150 -0.140 0.3560 0.8435 -0.4022 Bcc 0.0066 0.884 0.315 0.295 0.9310 -0.2830 0.2307 Baa -0.0023 -1.242 -0.443 -0.414 0.3638 0.9315 -0.0042 10 H(1) Bbb -0.0021 -1.136 -0.405 -0.379 -0.4183 0.1675 0.8927 Bcc 0.0045 2.378 0.849 0.793 0.8323 -0.3230 0.4506 Baa -0.0056 -0.757 -0.270 -0.253 -0.2862 0.9468 0.1471 11 C(13) Bbb -0.0012 -0.167 -0.060 -0.056 -0.1409 -0.1934 0.9710 Bcc 0.0069 0.924 0.330 0.308 0.9478 0.2572 0.1887 Baa -0.0067 -3.590 -1.281 -1.197 -0.5278 0.8170 0.2322 12 H(1) Bbb -0.0059 -3.136 -1.119 -1.046 -0.3589 -0.4623 0.8108 Bcc 0.0126 6.725 2.400 2.243 0.7698 0.3446 0.5372 Baa -0.0053 -2.834 -1.011 -0.945 -0.3249 0.7575 0.5662 13 H(1) Bbb -0.0042 -2.233 -0.797 -0.745 0.1161 -0.5622 0.8188 Bcc 0.0095 5.068 1.808 1.690 0.9386 0.3317 0.0947 Baa -0.0020 -1.067 -0.381 -0.356 -0.3477 0.9175 0.1931 14 H(1) Bbb -0.0017 -0.915 -0.326 -0.305 -0.2909 -0.3014 0.9080 Bcc 0.0037 1.982 0.707 0.661 0.8913 0.2595 0.3717 Baa -0.0152 -2.044 -0.729 -0.682 0.8923 0.0133 -0.4511 15 C(13) Bbb -0.0056 -0.750 -0.268 -0.250 0.3654 -0.6081 0.7048 Bcc 0.0208 2.794 0.997 0.932 0.2650 0.7938 0.5475 Baa -0.0037 -1.981 -0.707 -0.661 0.8495 0.1182 -0.5142 16 H(1) Bbb -0.0027 -1.442 -0.515 -0.481 0.5134 0.0396 0.8572 Bcc 0.0064 3.423 1.221 1.142 -0.1217 0.9922 0.0271 Baa -0.0083 -4.441 -1.585 -1.481 0.9998 -0.0166 -0.0056 17 H(1) Bbb -0.0056 -2.984 -1.065 -0.995 -0.0010 -0.3746 0.9272 Bcc 0.0139 7.425 2.649 2.477 0.0175 0.9270 0.3745 Baa -0.0057 -3.025 -1.079 -1.009 -0.0135 0.0397 0.9991 18 H(1) Bbb -0.0054 -2.886 -1.030 -0.963 0.8988 -0.4374 0.0295 Bcc 0.0111 5.911 2.109 1.972 0.4382 0.8984 -0.0298 Baa -0.8688 62.866 22.432 20.970 -0.0456 -0.1246 0.9912 19 O(17) Bbb -0.7766 56.198 20.053 18.746 -0.4464 0.8902 0.0913 Bcc 1.6454 -119.064 -42.485 -39.715 0.8937 0.4383 0.0962 Baa -1.5211 110.068 39.275 36.715 0.1234 -0.4491 0.8849 20 O(17) Bbb -1.4740 106.658 38.058 35.577 -0.4283 0.7803 0.4557 Bcc 2.9951 -216.726 -77.333 -72.292 0.8951 0.4353 0.0960 Baa -0.0029 0.213 0.076 0.071 -0.0228 0.0543 0.9983 21 O(17) Bbb -0.0023 0.166 0.059 0.055 0.0155 0.9984 -0.0540 Bcc 0.0052 -0.379 -0.135 -0.126 0.9996 -0.0142 0.0236 Baa -0.0011 0.080 0.029 0.027 0.4389 0.8828 0.1674 22 O(17) Bbb -0.0008 0.057 0.020 0.019 -0.1081 -0.1331 0.9852 Bcc 0.0019 -0.136 -0.049 -0.046 0.8920 -0.4505 0.0370 Baa -0.0009 -0.455 -0.162 -0.152 0.0246 -0.1909 0.9813 23 H(1) Bbb -0.0008 -0.451 -0.161 -0.150 0.4775 0.8647 0.1562 Bcc 0.0017 0.906 0.323 0.302 0.8783 -0.4647 -0.1125 --------------------------------------------------------------------------------- 1\1\GINC-NODE224\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O4(2)\ROOT\01-Dec-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,-0.695174 4882,-0.2281150408,2.1902255758\C,-1.1673415051,-0.959529557,1.5363702 526\H,-0.6183320113,-1.8970670806,1.6167105132\H,-2.1857935156,-1.1230 030165,1.8858116313\C,-1.1706720406,-0.4933203423,0.0913862627\C,0.222 3269082,-0.350574456,-0.5184487564\H,0.1250140588,0.1854335201,-1.4644 557127\H,0.5624155075,-1.3610543113,-0.7490957274\C,1.3034366117,0.318 1516124,0.3258963242\H,1.4175548246,-0.2038545516,1.2795831795\C,1.089 9354305,1.7989877114,0.5702870167\H,0.1986528724,1.9569942673,1.173718 7185\H,0.954801162,2.3300957707,-0.3717578011\H,1.9477967889,2.2175400 773,1.0932930936\C,-2.0469006908,-1.3770831271,-0.7813489403\H,-1.6646 914172,-2.3972114372,-0.7669759404\H,-2.0511585641,-1.0187791566,-1.80 88982666\H,-3.0702564079,-1.3855099991,-0.407592575\O,-1.820620249,0.8 369401706,0.1756389188\O,-1.9552268365,1.4193967342,-0.975056449\O,2.5 601580491,0.2484966919,-0.3468553363\O,2.9952105492,-1.1104042377,-0.3 396474302\H,3.0496709633,-1.2946722423,-1.2819275513\\Version=EM64L-G0 9RevD.01\State=2-A\HF=-537.1852694\S2=0.754594\S2-1=0.\S2A=0.750014\RM SD=2.995e-09\RMSF=1.343e-05\Dipole=-0.1533073,-1.011155,0.0504726\Quad rupole=-4.7505086,1.1402186,3.61029,3.0853514,-3.3932325,2.6800548\PG= C01 [X(C6H13O4)]\\@ I WOULD TAKE COUNSEL OF MYSELF. I WOULD STOP AND LOOK WITHIN AND LOOKING WITHIN, LOOK BACK, ALSO THAT I MAY LOOK AHEAD WITH CLEARER UNDERSTANDING OF THE WAY I HAVE BEEN MOVING, AND IN WHAT DIRECTION. I NEED TO KNOW IF I AM GOING FORWARD OR RETREATING, WHETHER I HAVE BEEN WASTING, OR ENJOYING THE PRECIOUS MOMENTS OF LIFE. THERE HAVE BEEN FRICTIONS, ANNOYANCES AND SOMETIMES WRATH, BUT WERE THEY BECAUSE I WAS RIGHT AND OTHERS WRONG..... HAVE I HAD MY THOUGHTS TOO SHARPLY FOCUSED ON THAT WHICH PLEASED ME, SERVED MY SELF-ESTEEM, UNDERGIRDED MY SECURITY, OF WHICH I DID NOT INQUIRE WHETHER IT SERVED OR HAMPERED OTHERS..... HAVE I BEEN TRYING TO STOP THE CLOCK TO HOLD THE WORLD IN PERPETUATION OF WHAT WAS AN IS ALREADY SLIPPING AWAY..... HAVE I BEEN CRITICAL OF OTHERS FOR WHAT REALLY NEEDED CHANGING IN ME... LET ME INDEED TAKE COUNSEL OF MYSELF AND SET MY DIRECTIONS STRAIGHT. R.T. WESTON AS ADAPTED BY D. OSBORN 1967 Job cpu time: 5 days 4 hours 28 minutes 15.1 seconds. File lengths (MBytes): RWF= 610 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 1 00:52:32 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: "24-mhp-avtz-17ooh-p023.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-0.6951744882,-0.2281150408,2.1902255758 C,0,-1.1673415051,-0.959529557,1.5363702526 H,0,-0.6183320113,-1.8970670806,1.6167105132 H,0,-2.1857935156,-1.1230030165,1.8858116313 C,0,-1.1706720406,-0.4933203423,0.0913862627 C,0,0.2223269082,-0.350574456,-0.5184487564 H,0,0.1250140588,0.1854335201,-1.4644557127 H,0,0.5624155075,-1.3610543113,-0.7490957274 C,0,1.3034366117,0.3181516124,0.3258963242 H,0,1.4175548246,-0.2038545516,1.2795831795 C,0,1.0899354305,1.7989877114,0.5702870167 H,0,0.1986528724,1.9569942673,1.1737187185 H,0,0.954801162,2.3300957707,-0.3717578011 H,0,1.9477967889,2.2175400773,1.0932930936 C,0,-2.0469006908,-1.3770831271,-0.7813489403 H,0,-1.6646914172,-2.3972114372,-0.7669759404 H,0,-2.0511585641,-1.0187791566,-1.8088982666 H,0,-3.0702564079,-1.3855099991,-0.407592575 O,0,-1.820620249,0.8369401706,0.1756389188 O,0,-1.9552268365,1.4193967342,-0.975056449 O,0,2.5601580491,0.2484966919,-0.3468553363 O,0,2.9952105492,-1.1104042377,-0.3396474302 H,0,3.0496709633,-1.2946722423,-1.2819275513 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0888 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0894 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0891 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5183 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5273 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.52 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4829 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0917 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0908 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5261 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0932 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.516 calculate D2E/DX2 analytically ! ! R13 R(9,21) 1.4272 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0879 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0899 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0884 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0895 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0882 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0895 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.2967 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.4269 calculate D2E/DX2 analytically ! ! R22 R(22,23) 0.9617 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.3781 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.2819 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 111.482 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.5679 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 109.6049 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.4506 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 113.9971 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 111.6638 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 102.8459 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 110.5391 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 109.7905 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 107.549 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 108.0954 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 106.3914 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 117.7853 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 107.4214 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 109.1143 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 107.5802 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 110.3276 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 114.6747 calculate D2E/DX2 analytically ! ! A21 A(6,9,21) 109.9757 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 109.9078 calculate D2E/DX2 analytically ! ! A23 A(10,9,21) 107.2182 calculate D2E/DX2 analytically ! ! A24 A(11,9,21) 104.3404 calculate D2E/DX2 analytically ! ! A25 A(9,11,12) 110.2844 calculate D2E/DX2 analytically ! ! A26 A(9,11,13) 110.7407 calculate D2E/DX2 analytically ! ! A27 A(9,11,14) 110.0049 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 107.8841 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 108.8655 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 109.0067 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 109.5481 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 110.6687 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 110.4254 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.7915 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.527 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.8319 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 113.4538 calculate D2E/DX2 analytically ! ! A38 A(9,21,22) 108.2153 calculate D2E/DX2 analytically ! ! A39 A(21,22,23) 101.2332 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 64.3893 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) -169.4496 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -54.4036 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -55.6007 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 70.5604 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) -174.3936 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) -175.177 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -49.016 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 66.0301 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) -167.9859 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) 76.8991 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) -43.822 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 65.2655 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -49.8495 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) -170.5706 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) -53.2252 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) -168.3402 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) 70.9387 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -61.018 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) 179.0291 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 58.4565 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 67.0159 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -52.937 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -173.5096 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) -173.1363 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 66.9108 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -53.6619 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) -178.6743 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) 59.6325 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -60.6897 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) 56.3506 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) -68.3859 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,21) 174.4197 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) -179.9958 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) 55.2677 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,21) -61.9267 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) -63.7519 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 171.5117 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,21) 54.3173 calculate D2E/DX2 analytically ! ! D40 D(6,9,11,12) 65.4167 calculate D2E/DX2 analytically ! ! D41 D(6,9,11,13) -53.9269 calculate D2E/DX2 analytically ! ! D42 D(6,9,11,14) -174.4892 calculate D2E/DX2 analytically ! ! D43 D(10,9,11,12) -59.5407 calculate D2E/DX2 analytically ! ! D44 D(10,9,11,13) -178.8843 calculate D2E/DX2 analytically ! ! D45 D(10,9,11,14) 60.5534 calculate D2E/DX2 analytically ! ! D46 D(21,9,11,12) -174.2196 calculate D2E/DX2 analytically ! ! D47 D(21,9,11,13) 66.4368 calculate D2E/DX2 analytically ! ! D48 D(21,9,11,14) -54.1255 calculate D2E/DX2 analytically ! ! D49 D(6,9,21,22) -70.001 calculate D2E/DX2 analytically ! ! D50 D(10,9,21,22) 49.9734 calculate D2E/DX2 analytically ! ! D51 D(11,9,21,22) 166.5359 calculate D2E/DX2 analytically ! ! D52 D(9,21,22,23) 119.6008 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 -0.695174 -0.228115 2.190226 2 6 0 -1.167342 -0.959530 1.536370 3 1 0 -0.618332 -1.897067 1.616711 4 1 0 -2.185794 -1.123003 1.885812 5 6 0 -1.170672 -0.493320 0.091386 6 6 0 0.222327 -0.350574 -0.518449 7 1 0 0.125014 0.185434 -1.464456 8 1 0 0.562416 -1.361054 -0.749096 9 6 0 1.303437 0.318152 0.325896 10 1 0 1.417555 -0.203855 1.279583 11 6 0 1.089935 1.798988 0.570287 12 1 0 0.198653 1.956994 1.173719 13 1 0 0.954801 2.330096 -0.371758 14 1 0 1.947797 2.217540 1.093293 15 6 0 -2.046901 -1.377083 -0.781349 16 1 0 -1.664691 -2.397211 -0.766976 17 1 0 -2.051159 -1.018779 -1.808898 18 1 0 -3.070256 -1.385510 -0.407593 19 8 0 -1.820620 0.836940 0.175639 20 8 0 -1.955227 1.419397 -0.975056 21 8 0 2.560158 0.248497 -0.346855 22 8 0 2.995211 -1.110404 -0.339647 23 1 0 3.049671 -1.294672 -1.281928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088777 0.000000 3 H 1.766416 1.089423 0.000000 4 H 1.765060 1.089072 1.768764 0.000000 5 C 2.168308 1.518335 2.145274 2.155675 0.000000 6 C 2.862468 2.554268 2.767174 3.489435 1.527325 7 H 3.768345 3.462092 3.792487 4.275059 2.135452 8 H 3.391857 2.894242 2.697872 3.814716 2.112573 9 C 2.787217 3.033556 3.204152 4.084726 2.614325 10 H 2.300757 2.705305 2.669355 3.767820 2.862607 11 C 3.149597 3.692971 4.204046 4.582470 3.254899 12 H 2.570392 3.240921 3.964530 3.959677 3.008411 13 H 3.978771 4.355006 4.929266 5.184963 3.564241 14 H 3.764278 4.471485 4.877394 5.373442 4.251756 15 C 3.460859 2.513921 2.839345 2.682833 1.520026 16 H 3.793413 2.760379 2.650844 2.988718 2.146076 17 H 4.296142 3.460558 3.815649 3.698631 2.159270 18 H 3.705298 2.753459 3.220470 2.472021 2.157175 19 O 2.541561 2.346416 3.316169 2.626675 1.482944 20 O 3.784315 3.547861 4.416274 3.834257 2.326223 21 O 4.154651 4.347427 4.308345 5.421242 3.829026 22 O 4.560442 4.568265 4.183762 5.638761 4.233339 23 H 5.217016 5.083140 4.713728 6.121612 4.509928 6 7 8 9 10 6 C 0.000000 7 H 1.091652 0.000000 8 H 1.090838 1.759172 0.000000 9 C 1.526077 2.147476 2.127076 0.000000 10 H 2.164028 3.058097 2.487150 1.093175 0.000000 11 C 2.560997 2.770344 3.464811 1.515977 2.149840 12 H 2.861619 3.178650 3.852140 2.150617 2.483183 13 H 2.782810 2.545999 3.731078 2.157820 3.059734 14 H 3.488577 3.740865 4.256761 2.147504 2.485762 15 C 2.504442 2.761396 2.609565 3.914661 4.198376 16 H 2.794875 3.218630 2.456409 4.168615 4.301100 17 H 2.698239 2.510876 2.840969 4.195002 4.715378 18 H 3.453185 3.714105 3.648771 4.750754 4.937947 19 O 2.462840 2.626759 3.371227 3.170402 3.575993 20 O 2.843067 2.467707 3.757724 3.677514 4.369668 21 O 2.419460 2.680100 2.596811 1.427163 2.038496 22 O 2.880659 3.344012 2.479711 2.312103 2.435721 23 H 3.077027 3.282933 2.544554 2.869779 3.227232 11 12 13 14 15 11 C 0.000000 12 H 1.087879 0.000000 13 H 1.089856 1.760529 0.000000 14 H 1.088415 1.770270 1.773438 0.000000 15 C 4.664128 4.469997 4.787604 5.691503 0.000000 16 H 5.194644 5.118345 5.418983 6.148707 1.089473 17 H 4.844255 4.776283 4.723995 5.906617 1.088236 18 H 5.329584 4.935448 5.477965 6.357317 1.089505 19 O 3.090731 2.515581 3.198769 4.116930 2.422587 20 O 3.435868 3.089570 3.108312 4.488730 2.804679 21 O 2.325237 3.287524 2.628849 2.515183 4.904721 22 O 3.594804 4.418138 4.000168 3.771685 5.068442 23 H 4.103900 4.973111 4.284371 4.380803 5.121759 16 17 18 19 20 16 H 0.000000 17 H 1.770603 0.000000 18 H 1.768703 1.771076 0.000000 19 O 3.372325 2.726762 2.615537 0.000000 20 O 3.833302 2.578604 3.071288 1.296717 0.000000 21 O 5.002562 5.000780 5.863040 4.450897 4.706840 22 O 4.853161 5.256704 6.072083 5.220143 5.595576 23 H 4.868879 5.135395 6.182736 5.512532 5.701696 21 22 23 21 O 0.000000 22 O 1.426862 0.000000 23 H 1.869586 0.961672 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 -0.714325 -0.126545 2.225800 2 6 0 -1.191343 -0.885001 1.607228 3 1 0 -0.647798 -1.820977 1.731130 4 1 0 -2.210446 -1.025875 1.964526 5 6 0 -1.193145 -0.487043 0.141974 6 6 0 0.200157 -0.381302 -0.474671 7 1 0 0.105206 0.110329 -1.444716 8 1 0 0.534092 -1.403481 -0.657875 9 6 0 1.285898 0.319861 0.336777 10 1 0 1.397743 -0.157523 1.313827 11 6 0 1.081330 1.811766 0.511583 12 1 0 0.191503 2.003168 1.107446 13 1 0 0.948533 2.298912 -0.454253 14 1 0 1.942083 2.249290 1.013902 15 6 0 -2.075299 -1.405547 -0.687865 16 1 0 -1.699094 -2.426126 -0.625890 17 1 0 -2.078312 -1.095796 -1.731083 18 1 0 -3.098372 -1.390378 -0.313546 19 8 0 -1.835174 0.849532 0.164126 20 8 0 -1.967317 1.378183 -1.012539 21 8 0 2.541620 0.211296 -0.332679 22 8 0 2.968666 -1.148325 -0.262006 23 1 0 3.021246 -1.376890 -1.194640 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9402271 0.8324036 0.7290371 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 603.7694714153 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 = 603.7531046558 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.67D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p023.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) = -537.185269420 A.U. after 1 cycles NFock= 1 Conv=0.56D-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 0.16752092D+03 **** Warning!!: The largest beta MO coefficient is 0.16517969D+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= 7.20D+01 1.07D+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= 1.11D+01 4.85D-01. 69 vectors produced by pass 2 Test12= 8.08D-14 1.39D-09 XBig12= 5.92D-01 8.31D-02. 69 vectors produced by pass 3 Test12= 8.08D-14 1.39D-09 XBig12= 9.94D-03 9.18D-03. 69 vectors produced by pass 4 Test12= 8.08D-14 1.39D-09 XBig12= 1.25D-04 8.84D-04. 69 vectors produced by pass 5 Test12= 8.08D-14 1.39D-09 XBig12= 1.28D-06 8.89D-05. 69 vectors produced by pass 6 Test12= 8.08D-14 1.39D-09 XBig12= 1.32D-08 9.25D-06. 45 vectors produced by pass 7 Test12= 8.08D-14 1.39D-09 XBig12= 1.42D-10 8.08D-07. 4 vectors produced by pass 8 Test12= 8.08D-14 1.39D-09 XBig12= 1.41D-12 7.62D-08. 3 vectors produced by pass 9 Test12= 8.08D-14 1.39D-09 XBig12= 2.79D-14 1.16D-08. 3 vectors produced by pass 10 Test12= 8.08D-14 1.39D-09 XBig12= 2.42D-15 2.85D-09. 1 vectors produced by pass 11 Test12= 8.08D-14 1.39D-09 XBig12= 1.65D-15 2.26D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 539 with 72 vectors. Isotropic polarizability for W= 0.000000 93.78 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 -- -19.37065 -19.32124 -19.31460 -19.31350 -10.37020 Alpha occ. eigenvalues -- -10.34727 -10.29446 -10.29439 -10.28992 -10.27882 Alpha occ. eigenvalues -- -1.30755 -1.23840 -1.02624 -0.99746 -0.89662 Alpha occ. eigenvalues -- -0.85769 -0.81281 -0.80129 -0.70706 -0.66913 Alpha occ. eigenvalues -- -0.64226 -0.60844 -0.60531 -0.58907 -0.57089 Alpha occ. eigenvalues -- -0.55411 -0.53980 -0.52385 -0.50314 -0.49883 Alpha occ. eigenvalues -- -0.48711 -0.47507 -0.47396 -0.45885 -0.44565 Alpha occ. eigenvalues -- -0.43459 -0.43161 -0.40102 -0.36533 -0.36386 Alpha occ. eigenvalues -- -0.34997 Alpha virt. eigenvalues -- 0.02637 0.03303 0.03727 0.04170 0.04985 Alpha virt. eigenvalues -- 0.05532 0.05643 0.05812 0.06713 0.07470 Alpha virt. eigenvalues -- 0.07855 0.08081 0.08560 0.09682 0.10170 Alpha virt. eigenvalues -- 0.10839 0.11242 0.11393 0.12246 0.12486 Alpha virt. eigenvalues -- 0.12733 0.12927 0.13209 0.13740 0.14075 Alpha virt. eigenvalues -- 0.14273 0.14955 0.15024 0.15453 0.16094 Alpha virt. eigenvalues -- 0.16631 0.17143 0.17313 0.17890 0.18285 Alpha virt. eigenvalues -- 0.18788 0.19331 0.20012 0.20479 0.20724 Alpha virt. eigenvalues -- 0.21512 0.21851 0.22238 0.23053 0.23303 Alpha virt. eigenvalues -- 0.23599 0.24238 0.24360 0.25187 0.25642 Alpha virt. eigenvalues -- 0.26090 0.26419 0.26940 0.27090 0.27545 Alpha virt. eigenvalues -- 0.27812 0.27995 0.28704 0.28919 0.29099 Alpha virt. eigenvalues -- 0.30354 0.30422 0.31033 0.31611 0.32131 Alpha virt. eigenvalues -- 0.32269 0.32754 0.33290 0.33883 0.34543 Alpha virt. eigenvalues -- 0.35041 0.35244 0.35971 0.36151 0.36977 Alpha virt. eigenvalues -- 0.37303 0.37524 0.37983 0.38235 0.38440 Alpha virt. eigenvalues -- 0.39228 0.39464 0.39727 0.40283 0.40680 Alpha virt. eigenvalues -- 0.40890 0.41474 0.41748 0.42716 0.43001 Alpha virt. eigenvalues -- 0.43462 0.43753 0.44091 0.44315 0.44584 Alpha virt. eigenvalues -- 0.44816 0.45557 0.46026 0.46280 0.47341 Alpha virt. eigenvalues -- 0.47964 0.48069 0.48662 0.49107 0.49834 Alpha virt. eigenvalues -- 0.50098 0.50339 0.50933 0.51396 0.51849 Alpha virt. eigenvalues -- 0.52591 0.53049 0.53348 0.53737 0.54262 Alpha virt. eigenvalues -- 0.54564 0.55177 0.55671 0.56179 0.56411 Alpha virt. eigenvalues -- 0.56934 0.57759 0.58238 0.58582 0.59131 Alpha virt. eigenvalues -- 0.59825 0.60167 0.61086 0.61613 0.61682 Alpha virt. eigenvalues -- 0.62617 0.62933 0.63460 0.63994 0.64572 Alpha virt. eigenvalues -- 0.65265 0.66333 0.66623 0.67433 0.68390 Alpha virt. eigenvalues -- 0.69023 0.69458 0.69989 0.70777 0.71395 Alpha virt. eigenvalues -- 0.72032 0.72476 0.73285 0.73751 0.74599 Alpha virt. eigenvalues -- 0.75125 0.75668 0.76880 0.77500 0.77754 Alpha virt. eigenvalues -- 0.78312 0.78814 0.79086 0.79817 0.80125 Alpha virt. eigenvalues -- 0.81315 0.81395 0.82256 0.82410 0.83100 Alpha virt. eigenvalues -- 0.83855 0.84687 0.84868 0.85676 0.86182 Alpha virt. eigenvalues -- 0.86664 0.87429 0.88500 0.88954 0.89079 Alpha virt. eigenvalues -- 0.89481 0.90346 0.90824 0.91235 0.91491 Alpha virt. eigenvalues -- 0.92269 0.92780 0.93259 0.93777 0.94357 Alpha virt. eigenvalues -- 0.94608 0.95413 0.95944 0.96333 0.96383 Alpha virt. eigenvalues -- 0.97259 0.97517 0.98199 0.98537 0.99398 Alpha virt. eigenvalues -- 1.00441 1.00890 1.01581 1.02278 1.02410 Alpha virt. eigenvalues -- 1.03383 1.03759 1.04038 1.04413 1.04938 Alpha virt. eigenvalues -- 1.05505 1.06868 1.07452 1.07711 1.08399 Alpha virt. eigenvalues -- 1.09313 1.09565 1.10879 1.11267 1.11482 Alpha virt. eigenvalues -- 1.12124 1.13256 1.13284 1.14129 1.14840 Alpha virt. eigenvalues -- 1.15562 1.15679 1.16175 1.16755 1.17127 Alpha virt. eigenvalues -- 1.18235 1.19160 1.19810 1.20357 1.21503 Alpha virt. eigenvalues -- 1.21774 1.22448 1.23247 1.24017 1.24659 Alpha virt. eigenvalues -- 1.25595 1.26345 1.26536 1.27411 1.28519 Alpha virt. eigenvalues -- 1.29475 1.29967 1.30864 1.31044 1.31279 Alpha virt. eigenvalues -- 1.32367 1.33923 1.34526 1.35451 1.36019 Alpha virt. eigenvalues -- 1.36982 1.37472 1.37485 1.38222 1.38692 Alpha virt. eigenvalues -- 1.39558 1.39823 1.41236 1.41851 1.42468 Alpha virt. eigenvalues -- 1.42752 1.43363 1.44540 1.44871 1.46121 Alpha virt. eigenvalues -- 1.46695 1.47110 1.48354 1.48486 1.49609 Alpha virt. eigenvalues -- 1.50290 1.51755 1.52013 1.52247 1.52770 Alpha virt. eigenvalues -- 1.53764 1.54508 1.54990 1.55510 1.55833 Alpha virt. eigenvalues -- 1.57033 1.57732 1.58453 1.59445 1.60228 Alpha virt. eigenvalues -- 1.60674 1.61524 1.62379 1.62646 1.63275 Alpha virt. eigenvalues -- 1.63577 1.64751 1.65252 1.65312 1.66116 Alpha virt. eigenvalues -- 1.66165 1.66866 1.67423 1.67834 1.69319 Alpha virt. eigenvalues -- 1.69919 1.70529 1.71308 1.72309 1.72497 Alpha virt. eigenvalues -- 1.73868 1.74391 1.74526 1.74787 1.75229 Alpha virt. eigenvalues -- 1.76407 1.77242 1.77918 1.78223 1.78687 Alpha virt. eigenvalues -- 1.80088 1.80613 1.81400 1.81674 1.82656 Alpha virt. eigenvalues -- 1.82835 1.84595 1.85391 1.86115 1.87008 Alpha virt. eigenvalues -- 1.87499 1.87860 1.88515 1.89345 1.91287 Alpha virt. eigenvalues -- 1.91689 1.93030 1.93790 1.94147 1.94497 Alpha virt. eigenvalues -- 1.95110 1.96582 1.97784 1.98602 1.99902 Alpha virt. eigenvalues -- 2.00290 2.00908 2.02526 2.02970 2.03643 Alpha virt. eigenvalues -- 2.03754 2.04946 2.05406 2.06888 2.07463 Alpha virt. eigenvalues -- 2.08499 2.09139 2.09869 2.11591 2.12595 Alpha virt. eigenvalues -- 2.12922 2.14100 2.14847 2.16302 2.16306 Alpha virt. eigenvalues -- 2.16515 2.17602 2.18862 2.19996 2.21410 Alpha virt. eigenvalues -- 2.22129 2.22827 2.22945 2.23954 2.24556 Alpha virt. eigenvalues -- 2.25103 2.26196 2.26802 2.27997 2.30058 Alpha virt. eigenvalues -- 2.31089 2.31459 2.32731 2.32978 2.33733 Alpha virt. eigenvalues -- 2.35544 2.36034 2.37252 2.38032 2.38775 Alpha virt. eigenvalues -- 2.39613 2.40488 2.41748 2.42397 2.43941 Alpha virt. eigenvalues -- 2.44425 2.45678 2.47621 2.48855 2.51171 Alpha virt. eigenvalues -- 2.51455 2.52440 2.54033 2.56185 2.57200 Alpha virt. eigenvalues -- 2.58824 2.60656 2.61839 2.62826 2.63389 Alpha virt. eigenvalues -- 2.64607 2.66618 2.68368 2.71381 2.71993 Alpha virt. eigenvalues -- 2.73322 2.74014 2.75177 2.77352 2.78764 Alpha virt. eigenvalues -- 2.78956 2.81159 2.82917 2.84917 2.87534 Alpha virt. eigenvalues -- 2.88356 2.92188 2.95078 2.95217 2.98108 Alpha virt. eigenvalues -- 3.00267 3.01785 3.02220 3.04019 3.05888 Alpha virt. eigenvalues -- 3.06468 3.08910 3.11149 3.13533 3.15349 Alpha virt. eigenvalues -- 3.18565 3.19033 3.22039 3.22372 3.25860 Alpha virt. eigenvalues -- 3.26151 3.27892 3.29691 3.31339 3.32141 Alpha virt. eigenvalues -- 3.32991 3.34072 3.34376 3.36663 3.38673 Alpha virt. eigenvalues -- 3.39822 3.41414 3.42804 3.43417 3.45637 Alpha virt. eigenvalues -- 3.46583 3.46955 3.48461 3.49575 3.50736 Alpha virt. eigenvalues -- 3.51158 3.51956 3.53082 3.54444 3.56234 Alpha virt. eigenvalues -- 3.56742 3.57373 3.59194 3.60522 3.61091 Alpha virt. eigenvalues -- 3.61489 3.61883 3.63493 3.64256 3.65429 Alpha virt. eigenvalues -- 3.65866 3.67859 3.68854 3.69241 3.71125 Alpha virt. eigenvalues -- 3.71623 3.73130 3.74029 3.74648 3.75695 Alpha virt. eigenvalues -- 3.76967 3.78954 3.80006 3.80191 3.81261 Alpha virt. eigenvalues -- 3.82152 3.83168 3.83532 3.84566 3.85270 Alpha virt. eigenvalues -- 3.87765 3.88995 3.89937 3.92210 3.93240 Alpha virt. eigenvalues -- 3.93888 3.94556 3.95616 3.96494 3.97184 Alpha virt. eigenvalues -- 3.98793 3.99107 4.01013 4.02454 4.03779 Alpha virt. eigenvalues -- 4.04651 4.05598 4.06602 4.07259 4.07726 Alpha virt. eigenvalues -- 4.09716 4.10700 4.11710 4.12439 4.13285 Alpha virt. eigenvalues -- 4.13571 4.14822 4.15206 4.18379 4.19755 Alpha virt. eigenvalues -- 4.21008 4.21689 4.22531 4.24428 4.24621 Alpha virt. eigenvalues -- 4.25828 4.28391 4.30340 4.31898 4.32403 Alpha virt. eigenvalues -- 4.33091 4.34741 4.35815 4.39132 4.40064 Alpha virt. eigenvalues -- 4.41486 4.42591 4.44645 4.45575 4.46826 Alpha virt. eigenvalues -- 4.47541 4.49423 4.50582 4.52811 4.53332 Alpha virt. eigenvalues -- 4.55758 4.56731 4.57525 4.58449 4.59240 Alpha virt. eigenvalues -- 4.60270 4.61006 4.62945 4.63955 4.64210 Alpha virt. eigenvalues -- 4.66395 4.67175 4.69150 4.70333 4.71736 Alpha virt. eigenvalues -- 4.72825 4.74471 4.74731 4.75649 4.77114 Alpha virt. eigenvalues -- 4.77818 4.80176 4.80830 4.82117 4.84196 Alpha virt. eigenvalues -- 4.85868 4.86952 4.88345 4.90487 4.92871 Alpha virt. eigenvalues -- 4.93692 4.94626 4.95680 4.97975 4.99140 Alpha virt. eigenvalues -- 5.01462 5.04062 5.04636 5.05827 5.06545 Alpha virt. eigenvalues -- 5.07852 5.09459 5.10657 5.11344 5.11724 Alpha virt. eigenvalues -- 5.14002 5.15220 5.16845 5.18250 5.19158 Alpha virt. eigenvalues -- 5.20113 5.21746 5.23575 5.25037 5.25502 Alpha virt. eigenvalues -- 5.26226 5.27379 5.29244 5.29512 5.32886 Alpha virt. eigenvalues -- 5.33489 5.35388 5.36085 5.39233 5.40063 Alpha virt. eigenvalues -- 5.42084 5.43159 5.45276 5.46684 5.48840 Alpha virt. eigenvalues -- 5.49746 5.51844 5.54303 5.56468 5.58493 Alpha virt. eigenvalues -- 5.60206 5.64320 5.65176 5.66514 5.69798 Alpha virt. eigenvalues -- 5.70784 5.72317 5.81345 5.82025 5.86578 Alpha virt. eigenvalues -- 5.88214 5.88817 5.90555 5.90987 5.95254 Alpha virt. eigenvalues -- 5.96592 5.97896 5.99550 6.01468 6.02900 Alpha virt. eigenvalues -- 6.05455 6.06995 6.08693 6.09619 6.11179 Alpha virt. eigenvalues -- 6.14506 6.21524 6.26889 6.30352 6.31157 Alpha virt. eigenvalues -- 6.33187 6.33832 6.38577 6.42075 6.45050 Alpha virt. eigenvalues -- 6.51268 6.52174 6.53815 6.56556 6.58919 Alpha virt. eigenvalues -- 6.60214 6.62373 6.64540 6.65189 6.67212 Alpha virt. eigenvalues -- 6.69755 6.70177 6.72348 6.73430 6.75929 Alpha virt. eigenvalues -- 6.76897 6.81387 6.85351 6.86858 6.87848 Alpha virt. eigenvalues -- 6.89711 6.91904 6.94457 6.95935 6.99665 Alpha virt. eigenvalues -- 7.00508 7.05061 7.09372 7.11201 7.12221 Alpha virt. eigenvalues -- 7.21772 7.22388 7.23840 7.27846 7.28524 Alpha virt. eigenvalues -- 7.35689 7.38677 7.44368 7.50688 7.51908 Alpha virt. eigenvalues -- 7.58657 7.75940 7.84195 7.90553 8.03127 Alpha virt. eigenvalues -- 8.22036 8.38442 8.42202 13.82908 15.09898 Alpha virt. eigenvalues -- 15.62652 16.26245 17.65085 17.87910 17.98126 Alpha virt. eigenvalues -- 18.37826 18.78286 19.81596 Beta occ. eigenvalues -- -19.36162 -19.31458 -19.31350 -19.30454 -10.37054 Beta occ. eigenvalues -- -10.34728 -10.29447 -10.29419 -10.28972 -10.27880 Beta occ. eigenvalues -- -1.27890 -1.23838 -1.02594 -0.97706 -0.87997 Beta occ. eigenvalues -- -0.85295 -0.81166 -0.80068 -0.70410 -0.66048 Beta occ. eigenvalues -- -0.64165 -0.60319 -0.58171 -0.58065 -0.55697 Beta occ. eigenvalues -- -0.54510 -0.53398 -0.50693 -0.50136 -0.49493 Beta occ. eigenvalues -- -0.48134 -0.47413 -0.47007 -0.45529 -0.43475 Beta occ. eigenvalues -- -0.43342 -0.42648 -0.40088 -0.35136 -0.34578 Beta virt. eigenvalues -- -0.03106 0.02643 0.03302 0.03744 0.04192 Beta virt. eigenvalues -- 0.04984 0.05556 0.05653 0.05823 0.06717 Beta virt. eigenvalues -- 0.07487 0.07869 0.08094 0.08559 0.09697 Beta virt. eigenvalues -- 0.10210 0.10887 0.11256 0.11424 0.12288 Beta virt. eigenvalues -- 0.12518 0.12837 0.12940 0.13218 0.13754 Beta virt. eigenvalues -- 0.14110 0.14301 0.14976 0.15045 0.15468 Beta virt. eigenvalues -- 0.16122 0.16629 0.17183 0.17402 0.18034 Beta virt. eigenvalues -- 0.18421 0.18905 0.19480 0.20035 0.20600 Beta virt. eigenvalues -- 0.20765 0.21548 0.21980 0.22505 0.23278 Beta virt. eigenvalues -- 0.23344 0.23622 0.24287 0.24466 0.25279 Beta virt. eigenvalues -- 0.25653 0.26122 0.26438 0.27050 0.27178 Beta virt. eigenvalues -- 0.27788 0.27880 0.28089 0.28872 0.29131 Beta virt. eigenvalues -- 0.29210 0.30397 0.30625 0.31131 0.31695 Beta virt. eigenvalues -- 0.32176 0.32307 0.32817 0.33347 0.33887 Beta virt. eigenvalues -- 0.34597 0.35072 0.35260 0.36015 0.36185 Beta virt. eigenvalues -- 0.37016 0.37331 0.37590 0.38012 0.38270 Beta virt. eigenvalues -- 0.38474 0.39216 0.39470 0.39756 0.40305 Beta virt. eigenvalues -- 0.40735 0.40925 0.41474 0.41754 0.42731 Beta virt. eigenvalues -- 0.43009 0.43487 0.43792 0.44095 0.44344 Beta virt. eigenvalues -- 0.44601 0.44817 0.45585 0.46042 0.46314 Beta virt. eigenvalues -- 0.47366 0.47986 0.48100 0.48717 0.49159 Beta virt. eigenvalues -- 0.49846 0.50157 0.50368 0.50948 0.51399 Beta virt. eigenvalues -- 0.51908 0.52613 0.53076 0.53356 0.53781 Beta virt. eigenvalues -- 0.54268 0.54582 0.55205 0.55711 0.56194 Beta virt. eigenvalues -- 0.56448 0.56942 0.57766 0.58258 0.58661 Beta virt. eigenvalues -- 0.59123 0.59843 0.60183 0.61113 0.61640 Beta virt. eigenvalues -- 0.61712 0.62633 0.63024 0.63482 0.64011 Beta virt. eigenvalues -- 0.64595 0.65351 0.66375 0.66658 0.67473 Beta virt. eigenvalues -- 0.68425 0.69057 0.69515 0.70093 0.70821 Beta virt. eigenvalues -- 0.71522 0.72061 0.72565 0.73371 0.73784 Beta virt. eigenvalues -- 0.74660 0.75284 0.75689 0.76940 0.77578 Beta virt. eigenvalues -- 0.77796 0.78343 0.78999 0.79148 0.79852 Beta virt. eigenvalues -- 0.80185 0.81363 0.81420 0.82326 0.82495 Beta virt. eigenvalues -- 0.83204 0.83954 0.84755 0.84906 0.85710 Beta virt. eigenvalues -- 0.86222 0.86689 0.87525 0.88597 0.89008 Beta virt. eigenvalues -- 0.89146 0.89578 0.90376 0.90872 0.91266 Beta virt. eigenvalues -- 0.91488 0.92281 0.92813 0.93309 0.93810 Beta virt. eigenvalues -- 0.94423 0.94770 0.95522 0.96030 0.96418 Beta virt. eigenvalues -- 0.96479 0.97348 0.97549 0.98231 0.98618 Beta virt. eigenvalues -- 0.99435 1.00482 1.00930 1.01660 1.02412 Beta virt. eigenvalues -- 1.02466 1.03454 1.03776 1.04207 1.04552 Beta virt. eigenvalues -- 1.05004 1.05589 1.06909 1.07559 1.07797 Beta virt. eigenvalues -- 1.08451 1.09343 1.09605 1.10897 1.11304 Beta virt. eigenvalues -- 1.11534 1.12182 1.13300 1.13339 1.14173 Beta virt. eigenvalues -- 1.14907 1.15573 1.15706 1.16188 1.16828 Beta virt. eigenvalues -- 1.17168 1.18305 1.19177 1.19849 1.20460 Beta virt. eigenvalues -- 1.21567 1.21843 1.22469 1.23255 1.24122 Beta virt. eigenvalues -- 1.24702 1.25630 1.26389 1.26561 1.27453 Beta virt. eigenvalues -- 1.28528 1.29541 1.30005 1.30922 1.31092 Beta virt. eigenvalues -- 1.31312 1.32437 1.34047 1.34579 1.35508 Beta virt. eigenvalues -- 1.36090 1.37118 1.37504 1.37536 1.38280 Beta virt. eigenvalues -- 1.38753 1.39597 1.39868 1.41289 1.41882 Beta virt. eigenvalues -- 1.42550 1.42866 1.43406 1.44599 1.44960 Beta virt. eigenvalues -- 1.46173 1.46749 1.47144 1.48471 1.48568 Beta virt. eigenvalues -- 1.49641 1.50455 1.51812 1.52105 1.52420 Beta virt. eigenvalues -- 1.52835 1.53879 1.54602 1.55046 1.55596 Beta virt. eigenvalues -- 1.55922 1.57064 1.57837 1.58483 1.59533 Beta virt. eigenvalues -- 1.60284 1.60707 1.61555 1.62435 1.62768 Beta virt. eigenvalues -- 1.63384 1.63626 1.64775 1.65330 1.65354 Beta virt. eigenvalues -- 1.66169 1.66319 1.66934 1.67490 1.67887 Beta virt. eigenvalues -- 1.69393 1.69960 1.70561 1.71395 1.72338 Beta virt. eigenvalues -- 1.72539 1.73914 1.74474 1.74537 1.75003 Beta virt. eigenvalues -- 1.75297 1.76464 1.77360 1.77963 1.78267 Beta virt. eigenvalues -- 1.78844 1.80164 1.80671 1.81490 1.81810 Beta virt. eigenvalues -- 1.82709 1.82890 1.84696 1.85468 1.86170 Beta virt. eigenvalues -- 1.87115 1.87602 1.87901 1.88680 1.89414 Beta virt. eigenvalues -- 1.91369 1.91761 1.93077 1.93910 1.94207 Beta virt. eigenvalues -- 1.94603 1.95238 1.96676 1.97871 1.98734 Beta virt. eigenvalues -- 2.00037 2.00400 2.01022 2.02789 2.03163 Beta virt. eigenvalues -- 2.03741 2.03828 2.05030 2.05549 2.07012 Beta virt. eigenvalues -- 2.07650 2.08555 2.09263 2.10057 2.11693 Beta virt. eigenvalues -- 2.12691 2.12987 2.14454 2.14979 2.16515 Beta virt. eigenvalues -- 2.16574 2.16804 2.17784 2.19199 2.20210 Beta virt. eigenvalues -- 2.21561 2.22216 2.23068 2.23143 2.24228 Beta virt. eigenvalues -- 2.24647 2.25488 2.26397 2.26993 2.28257 Beta virt. eigenvalues -- 2.30539 2.31333 2.31802 2.33151 2.33301 Beta virt. eigenvalues -- 2.34165 2.35701 2.36207 2.37544 2.38212 Beta virt. eigenvalues -- 2.39006 2.39806 2.40602 2.42097 2.42711 Beta virt. eigenvalues -- 2.44121 2.44945 2.45858 2.47838 2.48932 Beta virt. eigenvalues -- 2.51612 2.51804 2.52667 2.54228 2.56293 Beta virt. eigenvalues -- 2.57493 2.59090 2.60810 2.61954 2.63431 Beta virt. eigenvalues -- 2.63807 2.65131 2.66786 2.68634 2.71518 Beta virt. eigenvalues -- 2.72391 2.73486 2.74291 2.75346 2.77516 Beta virt. eigenvalues -- 2.78841 2.79146 2.81369 2.83239 2.85056 Beta virt. eigenvalues -- 2.87779 2.88545 2.92305 2.95212 2.95498 Beta virt. eigenvalues -- 2.98318 3.00405 3.01997 3.02617 3.04259 Beta virt. eigenvalues -- 3.06007 3.06705 3.09068 3.11515 3.13735 Beta virt. eigenvalues -- 3.15540 3.18680 3.19193 3.22202 3.22622 Beta virt. eigenvalues -- 3.25893 3.26751 3.28000 3.29813 3.31721 Beta virt. eigenvalues -- 3.32398 3.33260 3.34179 3.34860 3.36706 Beta virt. eigenvalues -- 3.38729 3.39874 3.41449 3.42884 3.43517 Beta virt. eigenvalues -- 3.45731 3.46809 3.47076 3.48702 3.49731 Beta virt. eigenvalues -- 3.50809 3.51213 3.52140 3.53224 3.54500 Beta virt. eigenvalues -- 3.56299 3.56779 3.57436 3.59297 3.60577 Beta virt. eigenvalues -- 3.61142 3.61539 3.61911 3.63619 3.64298 Beta virt. eigenvalues -- 3.65456 3.65891 3.67947 3.68894 3.69415 Beta virt. eigenvalues -- 3.71188 3.71682 3.73181 3.74068 3.74770 Beta virt. eigenvalues -- 3.75746 3.77016 3.79051 3.80072 3.80317 Beta virt. eigenvalues -- 3.81313 3.82182 3.83198 3.83585 3.84605 Beta virt. eigenvalues -- 3.85310 3.87805 3.89035 3.89994 3.92246 Beta virt. eigenvalues -- 3.93290 3.93924 3.94622 3.95714 3.96577 Beta virt. eigenvalues -- 3.97272 3.98859 3.99163 4.01136 4.02495 Beta virt. eigenvalues -- 4.03876 4.04685 4.05630 4.06658 4.07318 Beta virt. eigenvalues -- 4.07747 4.09747 4.10781 4.11824 4.12517 Beta virt. eigenvalues -- 4.13373 4.13602 4.14932 4.15303 4.18418 Beta virt. eigenvalues -- 4.19781 4.21142 4.21755 4.22622 4.24461 Beta virt. eigenvalues -- 4.24712 4.25870 4.28456 4.30377 4.32068 Beta virt. eigenvalues -- 4.32481 4.33214 4.34940 4.35867 4.39202 Beta virt. eigenvalues -- 4.40128 4.41630 4.42849 4.44707 4.45637 Beta virt. eigenvalues -- 4.47008 4.47670 4.49665 4.50637 4.52833 Beta virt. eigenvalues -- 4.53784 4.55796 4.56773 4.57570 4.58571 Beta virt. eigenvalues -- 4.59425 4.60798 4.61087 4.63046 4.64215 Beta virt. eigenvalues -- 4.64878 4.66456 4.67222 4.69501 4.70586 Beta virt. eigenvalues -- 4.72097 4.73324 4.74501 4.74921 4.75964 Beta virt. eigenvalues -- 4.77441 4.77907 4.80293 4.81106 4.82290 Beta virt. eigenvalues -- 4.84860 4.86065 4.87052 4.88469 4.90592 Beta virt. eigenvalues -- 4.93528 4.93846 4.94800 4.95981 4.98105 Beta virt. eigenvalues -- 4.99329 5.01506 5.04258 5.04709 5.05860 Beta virt. eigenvalues -- 5.06640 5.07906 5.09593 5.10824 5.11398 Beta virt. eigenvalues -- 5.11926 5.14103 5.15286 5.17002 5.18330 Beta virt. eigenvalues -- 5.19219 5.20133 5.21833 5.23638 5.25066 Beta virt. eigenvalues -- 5.25566 5.26264 5.27466 5.29276 5.29551 Beta virt. eigenvalues -- 5.33012 5.33552 5.35477 5.36128 5.39308 Beta virt. eigenvalues -- 5.40214 5.42157 5.43221 5.45310 5.46754 Beta virt. eigenvalues -- 5.48875 5.49796 5.51883 5.54366 5.56523 Beta virt. eigenvalues -- 5.58532 5.60353 5.64397 5.65269 5.66537 Beta virt. eigenvalues -- 5.69838 5.70808 5.72419 5.81899 5.82322 Beta virt. eigenvalues -- 5.86751 5.88301 5.88903 5.90663 5.91134 Beta virt. eigenvalues -- 5.95327 5.96895 5.98012 5.99796 6.01823 Beta virt. eigenvalues -- 6.03128 6.05642 6.07244 6.09439 6.10892 Beta virt. eigenvalues -- 6.12319 6.14771 6.21607 6.27868 6.30569 Beta virt. eigenvalues -- 6.33335 6.33982 6.37332 6.40604 6.42425 Beta virt. eigenvalues -- 6.45573 6.51984 6.52375 6.54872 6.57342 Beta virt. eigenvalues -- 6.59585 6.60446 6.63879 6.64963 6.65750 Beta virt. eigenvalues -- 6.67416 6.70445 6.71120 6.73584 6.74578 Beta virt. eigenvalues -- 6.77127 6.77507 6.82344 6.85643 6.89363 Beta virt. eigenvalues -- 6.91021 6.92777 6.93257 6.95808 6.96042 Beta virt. eigenvalues -- 6.99810 7.00650 7.09357 7.10518 7.11928 Beta virt. eigenvalues -- 7.12741 7.22292 7.23740 7.27046 7.28543 Beta virt. eigenvalues -- 7.29641 7.36516 7.40687 7.45902 7.51422 Beta virt. eigenvalues -- 7.54329 7.58676 7.75978 7.85260 7.90617 Beta virt. eigenvalues -- 8.04442 8.22043 8.38481 8.43189 13.85620 Beta virt. eigenvalues -- 15.09907 15.62684 16.27515 17.65074 17.87915 Beta virt. eigenvalues -- 17.98163 18.37865 18.78295 19.81640 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.526760 0.353181 -0.024394 -0.047340 -0.046808 -0.123438 2 C 0.353181 7.165367 0.407307 0.555645 -0.944171 -0.067298 3 H -0.024394 0.407307 0.409662 -0.016498 -0.030912 0.004852 4 H -0.047340 0.555645 -0.016498 0.541449 -0.192013 0.032205 5 C -0.046808 -0.944171 -0.030912 -0.192013 7.046898 -0.632299 6 C -0.123438 -0.067298 0.004852 0.032205 -0.632299 6.971736 7 H 0.013628 0.096582 0.022146 0.000912 -0.198615 0.106405 8 H 0.000941 0.074727 0.004861 0.004293 -0.213569 0.401069 9 C -0.016982 -0.126817 -0.017060 0.013157 0.244558 -0.143117 10 H -0.005719 0.013488 -0.007866 0.003678 0.037312 -0.075853 11 C -0.005298 -0.015189 -0.001046 -0.003971 0.009166 0.041813 12 H 0.007478 0.008851 0.001994 -0.003956 -0.024298 -0.014365 13 H -0.000971 -0.006415 0.000103 -0.000554 0.033569 -0.016523 14 H -0.003437 -0.004245 -0.000854 -0.000053 -0.020842 0.017576 15 C 0.026835 -0.195659 -0.052093 -0.056841 -0.673764 0.002420 16 H 0.002480 -0.037648 -0.010669 -0.004251 -0.005140 -0.030214 17 H 0.001079 -0.004026 -0.008499 0.002406 -0.088972 -0.012801 18 H -0.004290 -0.025597 0.001860 -0.022793 -0.069421 -0.002832 19 O 0.025820 0.070661 -0.010628 0.040444 -0.339734 0.126367 20 O -0.005034 0.027037 0.001529 -0.003709 -0.132603 -0.002620 21 O 0.004252 0.012757 0.001396 -0.000768 -0.045867 0.108743 22 O -0.001539 -0.009467 -0.001458 -0.000313 0.031548 0.034376 23 H -0.000408 -0.000026 -0.000360 -0.000015 -0.000638 0.007434 7 8 9 10 11 12 1 H 0.013628 0.000941 -0.016982 -0.005719 -0.005298 0.007478 2 C 0.096582 0.074727 -0.126817 0.013488 -0.015189 0.008851 3 H 0.022146 0.004861 -0.017060 -0.007866 -0.001046 0.001994 4 H 0.000912 0.004293 0.013157 0.003678 -0.003971 -0.003956 5 C -0.198615 -0.213569 0.244558 0.037312 0.009166 -0.024298 6 C 0.106405 0.401069 -0.143117 -0.075853 0.041813 -0.014365 7 H 1.223870 -0.018567 -0.222940 0.006419 -0.082402 0.039924 8 H -0.018567 0.765346 -0.229231 -0.036697 0.011314 0.004315 9 C -0.222940 -0.229231 6.251701 0.327597 -0.227465 0.008682 10 H 0.006419 -0.036697 0.327597 0.635299 -0.092112 0.003598 11 C -0.082402 0.011314 -0.227465 -0.092112 6.137384 0.307531 12 H 0.039924 0.004315 0.008682 0.003598 0.307531 0.399701 13 H -0.042996 -0.000760 -0.018378 -0.003572 0.420582 -0.023265 14 H -0.019602 0.002345 -0.073071 -0.047560 0.483587 -0.043643 15 C -0.174644 -0.030940 0.031209 0.000686 -0.001595 -0.006141 16 H -0.009834 -0.015907 0.012512 0.000771 0.002794 0.000048 17 H -0.070305 -0.010345 0.003680 0.000956 -0.000536 -0.001351 18 H -0.003344 0.004049 -0.003893 -0.000995 0.002055 0.000707 19 O -0.028796 0.000699 -0.007506 -0.005104 -0.009671 0.001290 20 O -0.007844 0.024216 -0.028202 -0.002472 0.012852 0.009880 21 O 0.045680 0.053769 -0.361049 -0.072133 0.033270 -0.003032 22 O -0.033480 -0.076112 -0.023837 -0.018210 -0.023549 0.002315 23 H -0.012217 0.004519 0.005206 0.012973 0.005938 0.000353 13 14 15 16 17 18 1 H -0.000971 -0.003437 0.026835 0.002480 0.001079 -0.004290 2 C -0.006415 -0.004245 -0.195659 -0.037648 -0.004026 -0.025597 3 H 0.000103 -0.000854 -0.052093 -0.010669 -0.008499 0.001860 4 H -0.000554 -0.000053 -0.056841 -0.004251 0.002406 -0.022793 5 C 0.033569 -0.020842 -0.673764 -0.005140 -0.088972 -0.069421 6 C -0.016523 0.017576 0.002420 -0.030214 -0.012801 -0.002832 7 H -0.042996 -0.019602 -0.174644 -0.009834 -0.070305 -0.003344 8 H -0.000760 0.002345 -0.030940 -0.015907 -0.010345 0.004049 9 C -0.018378 -0.073071 0.031209 0.012512 0.003680 -0.003893 10 H -0.003572 -0.047560 0.000686 0.000771 0.000956 -0.000995 11 C 0.420582 0.483587 -0.001595 0.002794 -0.000536 0.002055 12 H -0.023265 -0.043643 -0.006141 0.000048 -0.001351 0.000707 13 H 0.400401 0.012001 0.001159 0.000253 -0.000250 0.000358 14 H 0.012001 0.494237 0.002838 0.000327 0.000023 0.000149 15 C 0.001159 0.002838 7.249557 0.468263 0.495070 0.468537 16 H 0.000253 0.000327 0.468263 0.384830 0.003118 0.006950 17 H -0.000250 0.000023 0.495070 0.003118 0.421932 -0.016383 18 H 0.000358 0.000149 0.468537 0.006950 -0.016383 0.417348 19 O -0.001603 0.003706 0.010782 -0.011783 0.026461 -0.028651 20 O -0.003768 0.003587 -0.007649 -0.005093 0.015482 0.004498 21 O 0.004864 0.039171 0.002702 -0.000024 -0.000779 0.000262 22 O -0.005457 -0.010355 0.001145 -0.000097 0.001457 0.000284 23 H 0.000231 -0.000644 0.000308 -0.000097 0.000303 0.000046 19 20 21 22 23 1 H 0.025820 -0.005034 0.004252 -0.001539 -0.000408 2 C 0.070661 0.027037 0.012757 -0.009467 -0.000026 3 H -0.010628 0.001529 0.001396 -0.001458 -0.000360 4 H 0.040444 -0.003709 -0.000768 -0.000313 -0.000015 5 C -0.339734 -0.132603 -0.045867 0.031548 -0.000638 6 C 0.126367 -0.002620 0.108743 0.034376 0.007434 7 H -0.028796 -0.007844 0.045680 -0.033480 -0.012217 8 H 0.000699 0.024216 0.053769 -0.076112 0.004519 9 C -0.007506 -0.028202 -0.361049 -0.023837 0.005206 10 H -0.005104 -0.002472 -0.072133 -0.018210 0.012973 11 C -0.009671 0.012852 0.033270 -0.023549 0.005938 12 H 0.001290 0.009880 -0.003032 0.002315 0.000353 13 H -0.001603 -0.003768 0.004864 -0.005457 0.000231 14 H 0.003706 0.003587 0.039171 -0.010355 -0.000644 15 C 0.010782 -0.007649 0.002702 0.001145 0.000308 16 H -0.011783 -0.005093 -0.000024 -0.000097 -0.000097 17 H 0.026461 0.015482 -0.000779 0.001457 0.000303 18 H -0.028651 0.004498 0.000262 0.000284 0.000046 19 O 8.807072 -0.336630 0.000218 -0.000619 0.000082 20 O -0.336630 8.884169 0.002836 -0.000686 -0.000145 21 O 0.000218 0.002836 8.865101 -0.156166 0.016596 22 O -0.000619 -0.000686 -0.156166 8.438960 0.179019 23 H 0.000082 -0.000145 0.016596 0.179019 0.607858 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000865 -0.005415 0.004069 -0.004978 0.007382 -0.000055 2 C -0.005415 0.024884 -0.006298 0.010999 -0.026586 -0.013204 3 H 0.004069 -0.006298 -0.002129 -0.001464 0.008308 -0.002200 4 H -0.004978 0.010999 -0.001464 0.009624 -0.021572 -0.000797 5 C 0.007382 -0.026586 0.008308 -0.021572 -0.008109 0.052272 6 C -0.000055 -0.013204 -0.002200 -0.000797 0.052272 0.015902 7 H 0.000672 -0.007286 -0.000110 -0.001183 0.028700 -0.010310 8 H -0.002776 0.011994 -0.001422 0.003031 -0.039755 -0.021263 9 C 0.001956 -0.006985 0.001258 -0.002001 0.006191 -0.004979 10 H 0.000002 -0.001494 0.000917 -0.000524 0.002474 0.002151 11 C -0.000543 0.003574 -0.000017 0.000254 -0.007757 0.008330 12 H 0.000315 -0.001101 -0.000028 -0.000126 0.004503 -0.003330 13 H -0.000136 -0.000472 0.000019 -0.000006 0.001939 -0.001720 14 H 0.000301 0.001828 -0.000040 0.000088 -0.003505 0.001909 15 C -0.001094 0.010133 -0.001312 0.005096 -0.028806 0.006047 16 H 0.000468 -0.006547 -0.000009 -0.001801 0.013144 0.001325 17 H -0.000189 0.004505 0.000079 0.001001 -0.009447 0.000221 18 H -0.000305 0.004169 -0.000248 0.002001 -0.011739 0.000065 19 O -0.000292 0.008038 0.000682 0.004522 0.006845 -0.019065 20 O -0.000275 -0.000281 -0.000084 -0.000412 0.026443 -0.003565 21 O -0.000059 0.000447 0.000001 0.000054 -0.000902 -0.000355 22 O 0.000022 0.000186 0.000037 -0.000003 -0.001228 0.001849 23 H 0.000002 0.000018 -0.000011 0.000006 0.000007 0.000061 7 8 9 10 11 12 1 H 0.000672 -0.002776 0.001956 0.000002 -0.000543 0.000315 2 C -0.007286 0.011994 -0.006985 -0.001494 0.003574 -0.001101 3 H -0.000110 -0.001422 0.001258 0.000917 -0.000017 -0.000028 4 H -0.001183 0.003031 -0.002001 -0.000524 0.000254 -0.000126 5 C 0.028700 -0.039755 0.006191 0.002474 -0.007757 0.004503 6 C -0.010310 -0.021263 -0.004979 0.002151 0.008330 -0.003330 7 H 0.021793 -0.040668 0.013565 0.003964 -0.003086 0.000534 8 H -0.040668 0.096320 -0.025323 -0.007727 0.003916 -0.001317 9 C 0.013565 -0.025323 0.027366 0.004259 -0.010927 0.003701 10 H 0.003964 -0.007727 0.004259 0.000966 -0.001853 0.001169 11 C -0.003086 0.003916 -0.010927 -0.001853 0.020557 -0.002157 12 H 0.000534 -0.001317 0.003701 0.001169 -0.002157 -0.000375 13 H 0.000711 -0.000814 0.005174 0.000458 -0.005515 0.001743 14 H -0.002434 0.002345 -0.009142 -0.002918 0.001759 -0.004338 15 C -0.004156 0.018648 -0.004584 -0.000978 0.001260 0.000099 16 H 0.001836 -0.006227 0.000570 0.000071 0.000025 -0.000027 17 H -0.003683 0.006460 -0.000971 -0.000191 -0.000012 -0.000002 18 H -0.000617 0.001817 -0.000393 -0.000037 -0.000065 -0.000006 19 O 0.008800 -0.008307 0.009470 0.001457 -0.006134 0.001979 20 O -0.009561 0.006224 -0.005539 -0.000855 0.004219 -0.002606 21 O -0.001913 0.003658 -0.002873 -0.001161 0.001062 -0.000304 22 O 0.000689 -0.001107 0.000235 0.000413 -0.000052 0.000065 23 H -0.000040 0.000142 -0.000199 -0.000108 -0.000007 -0.000008 13 14 15 16 17 18 1 H -0.000136 0.000301 -0.001094 0.000468 -0.000189 -0.000305 2 C -0.000472 0.001828 0.010133 -0.006547 0.004505 0.004169 3 H 0.000019 -0.000040 -0.001312 -0.000009 0.000079 -0.000248 4 H -0.000006 0.000088 0.005096 -0.001801 0.001001 0.002001 5 C 0.001939 -0.003505 -0.028806 0.013144 -0.009447 -0.011739 6 C -0.001720 0.001909 0.006047 0.001325 0.000221 0.000065 7 H 0.000711 -0.002434 -0.004156 0.001836 -0.003683 -0.000617 8 H -0.000814 0.002345 0.018648 -0.006227 0.006460 0.001817 9 C 0.005174 -0.009142 -0.004584 0.000570 -0.000971 -0.000393 10 H 0.000458 -0.002918 -0.000978 0.000071 -0.000191 -0.000037 11 C -0.005515 0.001759 0.001260 0.000025 -0.000012 -0.000065 12 H 0.001743 -0.004338 0.000099 -0.000027 -0.000002 -0.000006 13 H -0.002553 -0.004832 -0.000402 -0.000042 0.000003 -0.000016 14 H -0.004832 0.017125 0.000834 0.000055 0.000071 0.000025 15 C -0.000402 0.000834 0.016349 -0.000758 0.000008 0.003271 16 H -0.000042 0.000055 -0.000758 0.001910 -0.001445 -0.003013 17 H 0.000003 0.000071 0.000008 -0.001445 0.002065 0.001109 18 H -0.000016 0.000025 0.003271 -0.003013 0.001109 0.002503 19 O 0.000804 -0.003758 -0.011599 -0.001378 0.002045 0.003755 20 O -0.000475 0.003221 -0.008885 0.002208 -0.005987 -0.002701 21 O -0.000527 0.001203 0.000519 -0.000038 0.000105 0.000025 22 O 0.000063 -0.000125 -0.000380 0.000057 -0.000082 -0.000021 23 H -0.000024 0.000051 0.000055 -0.000009 0.000015 0.000004 19 20 21 22 23 1 H -0.000292 -0.000275 -0.000059 0.000022 0.000002 2 C 0.008038 -0.000281 0.000447 0.000186 0.000018 3 H 0.000682 -0.000084 0.000001 0.000037 -0.000011 4 H 0.004522 -0.000412 0.000054 -0.000003 0.000006 5 C 0.006845 0.026443 -0.000902 -0.001228 0.000007 6 C -0.019065 -0.003565 -0.000355 0.001849 0.000061 7 H 0.008800 -0.009561 -0.001913 0.000689 -0.000040 8 H -0.008307 0.006224 0.003658 -0.001107 0.000142 9 C 0.009470 -0.005539 -0.002873 0.000235 -0.000199 10 H 0.001457 -0.000855 -0.001161 0.000413 -0.000108 11 C -0.006134 0.004219 0.001062 -0.000052 -0.000007 12 H 0.001979 -0.002606 -0.000304 0.000065 -0.000008 13 H 0.000804 -0.000475 -0.000527 0.000063 -0.000024 14 H -0.003758 0.003221 0.001203 -0.000125 0.000051 15 C -0.011599 -0.008885 0.000519 -0.000380 0.000055 16 H -0.001378 0.002208 -0.000038 0.000057 -0.000009 17 H 0.002045 -0.005987 0.000105 -0.000082 0.000015 18 H 0.003755 -0.002701 0.000025 -0.000021 0.000004 19 O 0.475099 -0.181822 -0.000561 0.000166 -0.000020 20 O -0.181822 0.886037 0.000535 0.000008 0.000012 21 O -0.000561 0.000535 0.001374 0.000194 -0.000039 22 O 0.000166 0.000008 0.000194 -0.000689 0.000070 23 H -0.000020 0.000012 -0.000039 0.000070 0.000026 Mulliken charges and spin densities: 1 2 1 H 0.323205 -0.000063 2 C -1.349045 0.005106 3 H 0.326627 -0.000004 4 H 0.158887 0.001808 5 C 2.256615 -0.001199 6 C -0.733635 0.009290 7 H 0.370021 -0.003783 8 H 0.275666 -0.002152 9 C 0.601248 -0.000172 10 H 0.325515 0.000454 11 C -1.005450 0.006832 12 H 0.323381 -0.001618 13 H 0.250989 -0.006621 14 H 0.164757 -0.000278 15 C -1.562185 -0.000634 16 H 0.248412 0.000375 17 H 0.242280 -0.004322 18 H 0.271097 -0.000418 19 O -0.332877 0.290725 20 O -0.449631 0.705861 21 O -0.551799 0.000445 22 O -0.327759 0.000366 23 H 0.173683 0.000001 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.540327 0.006847 5 C 2.256615 -0.001199 6 C -0.087948 0.003355 9 C 0.926763 0.000282 11 C -0.266323 -0.001685 15 C -0.800397 -0.004998 19 O -0.332877 0.290725 20 O -0.449631 0.705861 21 O -0.551799 0.000445 22 O -0.154076 0.000367 APT charges: 1 1 H 0.010468 2 C -0.020214 3 H 0.014492 4 H 0.003616 5 C 0.461803 6 C -0.074779 7 H 0.007689 8 H 0.009765 9 C 0.478704 10 H -0.047376 11 C -0.011326 12 H 0.019222 13 H 0.009747 14 H 0.004813 15 C -0.032236 16 H 0.014253 17 H 0.017649 18 H -0.004417 19 O -0.320842 20 O -0.131220 21 O -0.331155 22 O -0.329409 23 H 0.250752 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.008362 5 C 0.461803 6 C -0.057325 9 C 0.431328 11 C 0.022457 15 C -0.004750 19 O -0.320842 20 O -0.131220 21 O -0.331155 22 O -0.078657 Electronic spatial extent (au): = 1700.3147 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4047 Y= -2.5589 Z= 0.2489 Tot= 2.6026 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.1476 YY= -60.9678 ZZ= -58.2832 XY= 3.9822 XZ= -4.7252 YZ= 3.7704 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.3481 YY= 1.8317 ZZ= 4.5163 XY= 3.9822 XZ= -4.7252 YZ= 3.7704 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -10.9128 YYY= -2.4632 ZZZ= -6.8608 XYY= 10.8231 XXY= -13.3827 XXZ= -8.7925 XZZ= 10.7575 YZZ= -3.6249 YYZ= -3.0928 XYZ= 6.6506 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1321.1009 YYYY= -525.5679 ZZZZ= -309.0223 XXXY= -16.6462 XXXZ= -47.0538 YYYX= -21.3492 YYYZ= 5.7886 ZZZX= -13.0828 ZZZY= 3.4687 XXYY= -301.9181 XXZZ= -240.1983 YYZZ= -136.6227 XXYZ= 30.3735 YYXZ= -15.7507 ZZXY= -16.4289 N-N= 6.037531046558D+02 E-N=-2.465340927367D+03 KE= 5.340876669415D+02 Exact polarizability: 97.773 -1.844 96.168 0.469 -1.106 87.404 Approx polarizability: 95.829 -5.132 104.177 -0.205 -3.520 100.798 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00012 -0.54631 -0.19494 -0.18223 2 C(13) -0.00105 -1.18281 -0.42206 -0.39454 3 H(1) -0.00046 -2.03487 -0.72609 -0.67876 4 H(1) -0.00006 -0.28659 -0.10226 -0.09559 5 C(13) -0.00958 -10.76688 -3.84189 -3.59144 6 C(13) 0.00272 3.05278 1.08931 1.01830 7 H(1) -0.00023 -1.03987 -0.37105 -0.34686 8 H(1) -0.00039 -1.74636 -0.62314 -0.58252 9 C(13) -0.00036 -0.39909 -0.14241 -0.13312 10 H(1) 0.00018 0.78414 0.27980 0.26156 11 C(13) -0.00016 -0.18138 -0.06472 -0.06050 12 H(1) 0.00000 -0.00073 -0.00026 -0.00024 13 H(1) 0.00006 0.26667 0.09515 0.08895 14 H(1) -0.00010 -0.43302 -0.15451 -0.14444 15 C(13) 0.00296 3.32967 1.18811 1.11066 16 H(1) -0.00040 -1.80114 -0.64269 -0.60079 17 H(1) -0.00007 -0.32885 -0.11734 -0.10969 18 H(1) -0.00025 -1.12594 -0.40176 -0.37557 19 O(17) 0.04003 -24.26348 -8.65781 -8.09343 20 O(17) 0.04025 -24.39875 -8.70608 -8.13855 21 O(17) 0.00062 -0.37837 -0.13501 -0.12621 22 O(17) 0.00004 -0.02647 -0.00944 -0.00883 23 H(1) 0.00000 0.00276 0.00098 0.00092 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.002575 -0.002324 0.004899 2 Atom -0.003155 0.002591 0.000563 3 Atom -0.001540 0.001833 -0.000292 4 Atom -0.004233 0.001601 0.002632 5 Atom -0.003776 0.010247 -0.006471 6 Atom 0.010228 -0.007645 -0.002583 7 Atom 0.007260 -0.002137 -0.005123 8 Atom 0.000665 0.002580 -0.003245 9 Atom 0.005289 -0.002423 -0.002866 10 Atom 0.002407 -0.001614 -0.000792 11 Atom 0.005697 -0.004648 -0.001049 12 Atom 0.004839 -0.004250 -0.000589 13 Atom 0.007751 -0.003327 -0.004424 14 Atom 0.002564 -0.001589 -0.000975 15 Atom -0.011411 0.011048 0.000364 16 Atom -0.003297 0.006260 -0.002963 17 Atom -0.008317 0.011172 -0.002856 18 Atom -0.002244 0.007898 -0.005654 19 Atom 1.157618 -0.312851 -0.844767 20 Atom 2.106345 -0.636667 -1.469677 21 Atom 0.005232 -0.002289 -0.002943 22 Atom 0.001278 -0.000492 -0.000786 23 Atom 0.001116 -0.000296 -0.000820 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002055 0.004348 -0.004868 2 Atom -0.002284 0.002937 -0.006695 3 Atom -0.001697 0.001356 -0.003096 4 Atom 0.000747 -0.000717 -0.006417 5 Atom -0.008744 0.001854 -0.003842 6 Atom -0.006967 -0.013682 -0.001537 7 Atom -0.010745 -0.005423 0.002539 8 Atom -0.004617 -0.000760 0.000351 9 Atom -0.002550 0.002111 -0.000762 10 Atom -0.001838 0.002470 -0.000958 11 Atom 0.003173 0.001639 -0.000218 12 Atom 0.005270 0.007748 0.003260 13 Atom 0.004538 0.001424 -0.000053 14 Atom 0.001347 0.001818 0.000473 15 Atom 0.005441 0.007712 0.011535 16 Atom -0.001202 0.000411 0.000306 17 Atom 0.000361 0.000143 0.006773 18 Atom 0.006491 -0.000212 -0.000452 19 Atom 0.948139 0.212388 0.113491 20 Atom 1.744048 0.379093 0.205580 21 Atom -0.000106 0.000193 -0.000038 22 Atom -0.001197 0.000064 -0.000092 23 Atom -0.001038 -0.000251 0.000134 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0048 -2.570 -0.917 -0.857 -0.3273 0.7779 0.5364 1 H(1) Bbb -0.0045 -2.390 -0.853 -0.797 0.8671 0.4728 -0.1566 Bcc 0.0093 4.960 1.770 1.654 0.3754 -0.4138 0.8293 Baa -0.0056 -0.747 -0.267 -0.249 -0.4484 0.4886 0.7484 2 C(13) Bbb -0.0038 -0.516 -0.184 -0.172 0.8490 0.4946 0.1857 Bcc 0.0094 1.263 0.451 0.421 -0.2795 0.7187 -0.6367 Baa -0.0025 -1.360 -0.485 -0.454 -0.3676 0.4374 0.8207 3 H(1) Bbb -0.0022 -1.194 -0.426 -0.398 0.8716 0.4699 0.1400 Bcc 0.0048 2.554 0.911 0.852 -0.3244 0.7668 -0.5540 Baa -0.0044 -2.338 -0.834 -0.780 0.6921 -0.5664 -0.4475 4 H(1) Bbb -0.0043 -2.270 -0.810 -0.757 0.7174 0.4710 0.5134 Bcc 0.0086 4.608 1.644 1.537 -0.0800 -0.6763 0.7323 Baa -0.0080 -1.070 -0.382 -0.357 0.9026 0.4302 -0.0139 5 C(13) Bbb -0.0073 -0.981 -0.350 -0.327 -0.0705 0.1796 0.9812 Bcc 0.0153 2.050 0.732 0.684 -0.4247 0.8847 -0.1924 Baa -0.0151 -2.023 -0.722 -0.675 0.5021 0.5994 0.6234 6 C(13) Bbb -0.0048 -0.645 -0.230 -0.215 -0.1849 0.7786 -0.5997 Bcc 0.0199 2.668 0.952 0.890 0.8448 -0.1858 -0.5017 Baa -0.0094 -5.026 -1.793 -1.676 0.5830 0.7603 0.2865 7 H(1) Bbb -0.0065 -3.489 -1.245 -1.164 0.0573 -0.3902 0.9190 Bcc 0.0160 8.515 3.038 2.840 0.8105 -0.5193 -0.2710 Baa -0.0036 -1.910 -0.682 -0.637 0.5047 0.3330 0.7965 8 H(1) Bbb -0.0028 -1.503 -0.536 -0.501 -0.5884 -0.5424 0.5996 Bcc 0.0064 3.413 1.218 1.138 -0.6317 0.7713 0.0779 Baa -0.0035 -0.463 -0.165 -0.154 -0.0808 0.4566 0.8860 9 C(13) Bbb -0.0031 -0.421 -0.150 -0.140 0.3560 0.8435 -0.4022 Bcc 0.0066 0.884 0.315 0.295 0.9310 -0.2830 0.2307 Baa -0.0023 -1.242 -0.443 -0.414 0.3638 0.9315 -0.0042 10 H(1) Bbb -0.0021 -1.136 -0.405 -0.379 -0.4183 0.1675 0.8927 Bcc 0.0045 2.378 0.849 0.793 0.8323 -0.3230 0.4506 Baa -0.0056 -0.757 -0.270 -0.253 -0.2862 0.9468 0.1471 11 C(13) Bbb -0.0012 -0.167 -0.060 -0.056 -0.1409 -0.1934 0.9710 Bcc 0.0069 0.924 0.330 0.308 0.9478 0.2572 0.1887 Baa -0.0067 -3.590 -1.281 -1.197 -0.5278 0.8170 0.2322 12 H(1) Bbb -0.0059 -3.136 -1.119 -1.046 -0.3589 -0.4623 0.8108 Bcc 0.0126 6.725 2.400 2.243 0.7698 0.3446 0.5372 Baa -0.0053 -2.834 -1.011 -0.945 -0.3249 0.7575 0.5662 13 H(1) Bbb -0.0042 -2.233 -0.797 -0.745 0.1161 -0.5622 0.8188 Bcc 0.0095 5.068 1.808 1.690 0.9386 0.3317 0.0947 Baa -0.0020 -1.067 -0.381 -0.356 -0.3477 0.9175 0.1931 14 H(1) Bbb -0.0017 -0.915 -0.326 -0.305 -0.2909 -0.3014 0.9080 Bcc 0.0037 1.982 0.707 0.661 0.8913 0.2595 0.3717 Baa -0.0152 -2.044 -0.729 -0.682 0.8923 0.0133 -0.4511 15 C(13) Bbb -0.0056 -0.750 -0.268 -0.250 0.3654 -0.6081 0.7048 Bcc 0.0208 2.794 0.997 0.932 0.2650 0.7938 0.5475 Baa -0.0037 -1.981 -0.707 -0.661 0.8495 0.1182 -0.5142 16 H(1) Bbb -0.0027 -1.442 -0.515 -0.481 0.5134 0.0396 0.8572 Bcc 0.0064 3.423 1.221 1.142 -0.1217 0.9922 0.0271 Baa -0.0083 -4.441 -1.585 -1.481 0.9998 -0.0166 -0.0056 17 H(1) Bbb -0.0056 -2.984 -1.065 -0.995 -0.0010 -0.3746 0.9272 Bcc 0.0139 7.425 2.649 2.477 0.0175 0.9270 0.3745 Baa -0.0057 -3.025 -1.079 -1.009 -0.0135 0.0397 0.9991 18 H(1) Bbb -0.0054 -2.886 -1.030 -0.963 0.8988 -0.4374 0.0295 Bcc 0.0111 5.911 2.109 1.972 0.4382 0.8984 -0.0298 Baa -0.8688 62.866 22.432 20.970 -0.0456 -0.1246 0.9912 19 O(17) Bbb -0.7766 56.198 20.053 18.746 -0.4464 0.8902 0.0913 Bcc 1.6454 -119.064 -42.485 -39.715 0.8937 0.4383 0.0962 Baa -1.5211 110.068 39.275 36.715 0.1234 -0.4491 0.8849 20 O(17) Bbb -1.4740 106.658 38.058 35.577 -0.4283 0.7803 0.4557 Bcc 2.9951 -216.726 -77.333 -72.292 0.8951 0.4353 0.0960 Baa -0.0029 0.213 0.076 0.071 -0.0228 0.0543 0.9983 21 O(17) Bbb -0.0023 0.166 0.059 0.055 0.0155 0.9984 -0.0540 Bcc 0.0052 -0.379 -0.135 -0.126 0.9996 -0.0142 0.0236 Baa -0.0011 0.080 0.029 0.027 0.4389 0.8828 0.1674 22 O(17) Bbb -0.0008 0.057 0.020 0.019 -0.1081 -0.1331 0.9852 Bcc 0.0019 -0.136 -0.049 -0.046 0.8920 -0.4505 0.0370 Baa -0.0009 -0.455 -0.162 -0.152 0.0246 -0.1909 0.9813 23 H(1) Bbb -0.0008 -0.451 -0.161 -0.150 0.4775 0.8647 0.1562 Bcc 0.0017 0.906 0.323 0.302 0.8783 -0.4647 -0.1125 --------------------------------------------------------------------------------- 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 --- -7.8962 -2.5972 -0.0011 -0.0009 0.0007 5.1593 Low frequencies --- 45.7643 84.4534 127.5966 Diagonal vibrational polarizability: 82.2050446 15.8941969 17.1441183 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 -- 45.7355 84.4463 127.5952 Red. masses -- 4.2901 4.8826 5.5338 Frc consts -- 0.0053 0.0205 0.0531 IR Inten -- 1.7050 3.6943 2.4098 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.17 0.01 0.02 -0.17 0.04 0.12 -0.04 -0.05 2 6 -0.07 0.15 0.07 -0.10 -0.09 0.03 0.00 0.02 -0.03 3 1 -0.14 0.12 0.16 -0.24 -0.17 0.01 -0.10 -0.05 -0.06 4 1 -0.08 0.25 0.06 -0.12 0.06 0.02 0.00 0.14 0.02 5 6 -0.01 0.02 0.03 -0.04 -0.07 0.03 -0.03 0.03 -0.03 6 6 0.01 -0.05 0.06 -0.01 -0.17 0.07 -0.02 -0.08 -0.06 7 1 0.04 -0.05 0.06 0.03 -0.33 -0.01 -0.01 -0.08 -0.07 8 1 -0.03 -0.06 0.07 0.00 -0.20 0.26 -0.08 -0.10 -0.07 9 6 0.01 -0.08 0.08 -0.05 0.00 -0.02 0.02 -0.11 -0.08 10 1 0.09 -0.19 0.02 0.03 0.09 0.02 0.11 -0.20 -0.13 11 6 -0.04 -0.11 0.25 -0.16 0.00 -0.13 -0.04 -0.14 0.09 12 1 -0.02 -0.21 0.32 -0.07 -0.02 0.00 0.01 -0.23 0.20 13 1 -0.11 -0.01 0.31 -0.36 -0.10 -0.15 -0.16 -0.04 0.16 14 1 -0.03 -0.13 0.26 -0.11 0.11 -0.31 0.00 -0.16 0.05 15 6 0.00 -0.04 0.09 -0.09 0.02 0.00 -0.15 0.11 0.01 16 1 -0.03 -0.04 0.19 -0.14 0.00 -0.08 -0.26 0.07 0.01 17 1 0.03 -0.13 0.06 -0.10 0.10 0.02 -0.16 0.10 0.01 18 1 -0.02 0.01 0.06 -0.09 0.05 0.02 -0.13 0.23 0.05 19 8 0.01 0.03 -0.11 0.06 -0.02 0.03 0.10 0.09 0.01 20 8 0.08 -0.06 -0.16 0.35 0.11 0.06 -0.20 -0.03 -0.01 21 8 -0.02 0.06 0.00 -0.07 0.06 -0.07 -0.02 -0.01 -0.16 22 8 0.03 0.06 -0.24 0.07 0.11 0.01 0.31 0.11 0.20 23 1 -0.08 0.19 -0.28 -0.01 0.03 0.02 0.25 -0.17 0.27 4 5 6 A A A Frequencies -- 148.5315 187.9757 225.6801 Red. masses -- 3.5616 3.3024 1.7637 Frc consts -- 0.0463 0.0688 0.0529 IR Inten -- 0.7909 3.7052 4.3323 Atom AN X Y Z X Y Z X Y Z 1 1 -0.09 -0.15 0.08 0.07 0.10 -0.07 -0.15 0.04 0.04 2 6 -0.14 -0.06 0.01 0.20 0.00 -0.04 0.02 -0.04 0.00 3 1 -0.27 -0.13 0.01 0.42 0.12 -0.08 0.20 0.07 -0.01 4 1 -0.18 0.05 -0.08 0.26 -0.22 0.02 0.03 -0.25 -0.04 5 6 0.02 0.01 0.03 0.05 0.00 -0.05 0.02 0.00 0.01 6 6 0.07 -0.10 0.13 0.02 -0.04 -0.12 0.00 0.03 0.03 7 1 0.15 -0.23 0.05 0.02 -0.03 -0.11 0.00 0.02 0.03 8 1 0.07 -0.13 0.30 0.02 -0.04 -0.11 0.02 0.03 0.04 9 6 0.04 0.02 0.08 -0.07 -0.03 -0.02 0.00 0.04 0.00 10 1 0.04 0.13 0.13 -0.17 -0.03 -0.01 0.08 0.02 -0.02 11 6 0.00 0.04 -0.11 -0.17 -0.04 -0.01 0.00 0.03 0.08 12 1 0.09 0.09 0.01 -0.09 -0.10 0.12 0.20 -0.03 0.40 13 1 -0.17 -0.11 -0.16 -0.35 -0.05 0.01 -0.37 0.07 0.15 14 1 0.06 0.14 -0.31 -0.13 0.03 -0.13 0.15 0.05 -0.20 15 6 0.01 0.11 -0.09 -0.10 0.05 0.07 0.05 0.01 -0.03 16 1 -0.10 0.07 -0.04 -0.20 0.01 0.10 -0.08 -0.03 0.18 17 1 0.17 0.11 -0.09 -0.17 -0.01 0.05 0.27 -0.14 -0.07 18 1 -0.03 0.22 -0.21 -0.07 0.18 0.16 -0.01 0.18 -0.21 19 8 0.16 0.07 0.04 0.15 0.04 -0.01 0.06 0.02 0.00 20 8 -0.18 -0.11 -0.01 0.01 -0.02 -0.03 0.03 -0.04 -0.03 21 8 0.05 0.02 0.09 0.02 0.03 0.17 -0.06 -0.01 -0.12 22 8 -0.01 0.00 -0.12 -0.11 -0.02 -0.01 -0.09 -0.01 0.06 23 1 -0.10 0.11 -0.15 0.21 0.21 -0.05 -0.30 -0.22 0.10 7 8 9 A A A Frequencies -- 226.0529 243.5656 244.0866 Red. masses -- 1.1978 1.6754 1.2379 Frc consts -- 0.0361 0.0586 0.0435 IR Inten -- 5.4308 28.2560 83.7020 Atom AN X Y Z X Y Z X Y Z 1 1 0.36 -0.19 -0.03 -0.10 0.16 -0.02 0.03 -0.09 0.03 2 6 0.02 0.00 0.00 -0.03 0.09 0.01 -0.03 -0.04 0.01 3 1 -0.33 -0.21 -0.06 0.01 0.13 0.10 -0.11 -0.08 -0.02 4 1 -0.01 0.38 0.08 -0.04 0.06 -0.03 -0.04 0.03 0.00 5 6 0.02 0.00 0.00 0.01 0.01 -0.01 0.00 -0.01 0.01 6 6 0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 7 1 0.00 0.01 0.00 0.03 -0.01 0.00 -0.04 0.01 0.01 8 1 0.04 0.02 0.00 -0.01 -0.02 -0.01 0.03 0.02 -0.02 9 6 0.00 0.02 -0.01 0.02 -0.04 -0.01 0.00 0.02 -0.02 10 1 0.03 0.01 -0.02 0.02 -0.03 0.00 0.02 0.01 -0.02 11 6 -0.01 0.02 0.04 -0.06 -0.05 -0.03 0.04 0.02 0.02 12 1 0.08 -0.03 0.19 0.13 -0.12 0.28 -0.03 0.04 -0.09 13 1 -0.20 0.04 0.07 -0.47 -0.11 -0.01 0.20 0.07 0.02 14 1 0.06 0.03 -0.10 0.06 0.08 -0.36 0.00 -0.04 0.15 15 6 0.02 0.00 0.00 0.09 -0.05 -0.03 -0.02 0.00 0.01 16 1 0.23 0.06 -0.30 0.13 -0.03 0.05 -0.16 -0.04 0.19 17 1 -0.25 0.22 0.07 0.17 -0.10 -0.05 0.14 -0.13 -0.03 18 1 0.09 -0.28 0.21 0.06 -0.07 -0.12 -0.06 0.19 -0.11 19 8 0.03 0.00 -0.01 -0.07 -0.01 0.01 0.03 0.00 0.01 20 8 -0.01 -0.03 -0.02 -0.04 0.10 0.06 0.02 -0.04 -0.01 21 8 -0.01 0.00 -0.03 0.03 -0.02 0.00 -0.03 0.02 -0.05 22 8 -0.07 -0.02 0.03 0.01 -0.04 -0.01 -0.06 0.00 0.01 23 1 0.10 0.00 0.04 0.54 0.16 -0.02 0.80 0.27 0.00 10 11 12 A A A Frequencies -- 262.4350 286.3210 334.4294 Red. masses -- 1.1366 2.0400 3.0974 Frc consts -- 0.0461 0.0985 0.2041 IR Inten -- 12.5017 0.8092 3.9648 Atom AN X Y Z X Y Z X Y Z 1 1 0.33 -0.18 -0.04 -0.01 0.14 -0.03 -0.34 0.12 -0.02 2 6 0.02 0.01 -0.02 0.02 0.08 0.02 -0.16 0.03 -0.04 3 1 -0.32 -0.20 -0.07 0.03 0.10 0.12 -0.12 0.08 0.15 4 1 -0.01 0.38 0.05 0.01 0.10 0.00 -0.22 -0.01 -0.22 5 6 0.02 0.00 -0.02 0.05 0.00 0.00 0.00 -0.07 -0.07 6 6 0.00 0.02 -0.04 0.04 -0.07 0.02 -0.02 -0.02 -0.10 7 1 -0.02 0.06 -0.02 0.07 -0.14 -0.02 -0.08 0.00 -0.08 8 1 -0.01 0.02 -0.09 0.03 -0.08 0.10 0.06 0.01 -0.13 9 6 0.00 0.00 -0.02 -0.01 -0.02 -0.01 -0.06 0.01 -0.05 10 1 -0.03 -0.01 -0.02 0.04 -0.02 -0.02 -0.14 -0.02 -0.06 11 6 -0.03 0.00 -0.01 -0.13 -0.04 0.01 0.10 0.03 0.02 12 1 -0.04 -0.03 -0.01 -0.39 -0.12 -0.36 0.18 0.14 0.11 13 1 -0.03 0.00 0.00 0.27 0.01 -0.01 0.11 0.11 0.06 14 1 -0.05 0.01 0.00 -0.37 -0.04 0.42 0.22 -0.14 -0.03 15 6 0.02 -0.04 0.02 0.12 0.00 -0.06 -0.01 -0.19 0.07 16 1 -0.18 -0.09 0.36 0.19 0.02 -0.09 0.16 -0.13 0.11 17 1 0.27 -0.31 -0.06 0.17 0.05 -0.05 -0.19 -0.29 0.04 18 1 -0.05 0.25 -0.18 0.10 -0.09 -0.12 0.04 -0.33 0.21 19 8 0.00 -0.01 0.01 0.09 0.02 0.02 0.21 0.03 0.01 20 8 -0.01 0.03 0.03 -0.03 0.04 0.05 -0.03 0.08 0.07 21 8 0.02 0.00 0.03 -0.05 -0.01 -0.08 -0.02 0.03 0.04 22 8 0.00 0.00 0.00 -0.07 -0.01 0.02 -0.02 0.04 0.01 23 1 -0.28 -0.08 0.01 -0.07 -0.08 0.04 -0.13 0.01 0.01 13 14 15 A A A Frequencies -- 358.4340 376.7337 396.5300 Red. masses -- 2.4942 2.5712 3.1361 Frc consts -- 0.1888 0.2150 0.2905 IR Inten -- 6.7306 2.2662 0.1109 Atom AN X Y Z X Y Z X Y Z 1 1 -0.22 -0.06 0.19 0.05 0.35 -0.18 0.30 -0.10 -0.03 2 6 -0.11 -0.03 0.07 0.02 0.17 0.06 0.12 -0.02 0.01 3 1 -0.12 -0.03 0.10 -0.02 0.19 0.35 0.08 -0.06 -0.16 4 1 -0.17 -0.08 -0.09 0.01 0.35 0.11 0.18 0.03 0.20 5 6 0.02 0.04 0.08 0.00 -0.09 -0.01 -0.05 0.03 0.03 6 6 -0.06 0.15 -0.09 -0.03 -0.01 -0.06 -0.11 0.01 0.04 7 1 -0.28 0.44 0.07 -0.10 0.04 -0.03 -0.08 0.10 0.08 8 1 -0.09 0.21 -0.47 0.03 0.01 -0.14 -0.12 0.02 -0.05 9 6 -0.01 -0.03 -0.06 -0.05 -0.01 -0.03 -0.15 -0.09 0.10 10 1 -0.09 -0.07 -0.07 -0.09 -0.03 -0.04 -0.15 -0.08 0.10 11 6 -0.10 -0.04 -0.05 0.07 0.01 0.00 0.07 -0.05 -0.06 12 1 -0.14 -0.13 -0.07 0.15 0.11 0.09 0.15 0.25 -0.04 13 1 -0.13 -0.05 -0.05 0.04 0.04 0.02 0.13 -0.20 -0.15 14 1 -0.16 0.04 -0.02 0.17 -0.10 -0.07 0.22 -0.15 -0.22 15 6 0.08 0.05 0.02 -0.05 0.06 -0.15 0.11 -0.04 -0.06 16 1 0.16 0.08 -0.03 -0.21 0.00 -0.27 0.26 0.02 0.00 17 1 0.10 0.12 0.04 0.09 0.23 -0.10 0.25 -0.05 -0.06 18 1 0.07 -0.05 -0.02 -0.09 0.18 -0.25 0.05 -0.20 -0.22 19 8 0.06 0.05 0.05 0.02 -0.13 0.06 0.05 0.10 0.00 20 8 0.07 -0.12 -0.02 0.04 -0.11 0.07 0.00 0.01 -0.04 21 8 0.03 -0.02 0.02 -0.02 0.02 0.04 -0.20 -0.04 0.05 22 8 0.05 -0.03 -0.01 -0.01 0.03 0.01 0.07 0.06 -0.02 23 1 -0.01 -0.03 -0.01 -0.06 0.03 0.00 0.09 0.12 -0.04 16 17 18 A A A Frequencies -- 474.9881 507.0002 550.8151 Red. masses -- 2.5144 3.4729 3.4379 Frc consts -- 0.3342 0.5260 0.6146 IR Inten -- 1.3610 7.8252 6.8247 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.12 -0.16 0.13 0.04 -0.10 0.16 0.00 0.02 2 6 0.00 0.04 -0.06 0.03 0.02 0.01 0.03 -0.07 0.19 3 1 0.00 0.06 0.06 0.07 0.03 -0.04 0.12 -0.03 0.15 4 1 0.00 0.10 -0.04 0.10 0.02 0.19 0.12 -0.08 0.43 5 6 0.02 -0.07 -0.07 -0.11 -0.01 0.00 -0.10 -0.15 0.09 6 6 0.05 0.13 0.09 -0.09 0.01 0.02 -0.07 -0.01 0.05 7 1 0.08 0.47 0.25 -0.09 -0.24 -0.10 -0.29 0.23 0.19 8 1 0.13 0.22 -0.27 -0.01 -0.02 0.28 -0.03 0.07 -0.29 9 6 0.05 0.01 0.19 -0.07 0.14 -0.07 0.10 0.00 -0.02 10 1 0.16 0.05 0.20 -0.16 0.22 -0.02 0.18 -0.02 -0.04 11 6 -0.06 0.04 -0.02 -0.08 0.21 0.08 0.02 -0.04 -0.02 12 1 -0.13 0.04 -0.12 -0.11 0.00 0.12 -0.02 -0.11 -0.04 13 1 -0.08 -0.20 -0.13 -0.11 0.43 0.20 -0.01 -0.06 -0.02 14 1 -0.16 0.28 -0.07 -0.14 0.15 0.23 -0.04 0.04 0.00 15 6 -0.10 -0.05 -0.01 -0.03 -0.08 -0.08 -0.08 -0.11 -0.11 16 1 -0.18 -0.08 -0.02 0.07 -0.04 -0.03 -0.11 -0.12 -0.22 17 1 -0.20 -0.07 -0.02 0.05 -0.10 -0.08 0.10 0.05 -0.06 18 1 -0.05 0.05 0.12 -0.08 -0.19 -0.19 -0.15 -0.13 -0.28 19 8 0.08 -0.05 -0.02 0.05 0.05 0.03 0.06 0.07 -0.08 20 8 -0.01 0.02 0.02 0.02 -0.02 0.00 -0.05 0.12 -0.06 21 8 -0.08 -0.06 -0.06 0.04 -0.12 0.02 0.14 0.07 -0.01 22 8 0.05 -0.04 -0.02 0.17 -0.14 -0.06 -0.07 0.02 0.03 23 1 0.09 -0.03 -0.02 0.15 -0.03 -0.09 -0.06 -0.02 0.04 19 20 21 A A A Frequencies -- 568.0824 778.2845 835.8026 Red. masses -- 3.9674 5.1358 2.5305 Frc consts -- 0.7544 1.8329 1.0415 IR Inten -- 2.8831 6.2355 0.3612 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 -0.11 0.27 0.11 -0.08 -0.02 -0.02 -0.15 0.39 2 6 0.01 -0.08 0.17 -0.03 0.06 -0.08 0.01 -0.01 0.19 3 1 -0.08 -0.12 0.27 0.08 0.07 -0.49 -0.04 -0.06 0.05 4 1 -0.07 -0.03 -0.04 0.07 -0.14 0.13 -0.01 -0.09 0.12 5 6 0.19 -0.13 0.07 -0.12 0.12 0.02 -0.02 0.14 -0.04 6 6 0.05 -0.04 -0.06 -0.20 0.04 0.15 0.07 0.16 -0.07 7 1 -0.11 0.02 -0.01 -0.32 0.02 0.15 0.38 -0.22 -0.29 8 1 0.21 0.03 -0.14 -0.30 0.02 0.11 0.07 0.06 0.45 9 6 -0.12 0.04 -0.02 -0.01 0.01 -0.05 0.01 0.03 0.00 10 1 -0.22 0.08 0.01 0.05 0.03 -0.05 -0.12 -0.08 -0.04 11 6 -0.02 0.10 0.03 0.01 -0.04 -0.02 0.02 -0.08 -0.01 12 1 0.03 0.13 0.09 0.01 -0.11 0.01 -0.02 -0.17 -0.04 13 1 0.00 0.20 0.08 -0.01 0.04 0.02 -0.05 -0.14 -0.03 14 1 0.06 -0.05 0.03 -0.01 -0.06 0.03 -0.04 0.05 -0.02 15 6 0.07 0.10 0.07 0.07 0.12 0.09 -0.08 -0.05 -0.08 16 1 -0.23 -0.02 -0.14 0.17 0.16 0.10 0.00 -0.01 0.01 17 1 0.11 0.32 0.13 0.14 0.16 0.10 -0.14 -0.17 -0.12 18 1 0.09 0.37 0.10 0.05 0.05 0.02 -0.08 -0.11 -0.07 19 8 -0.01 -0.09 -0.16 0.18 -0.33 -0.15 0.05 -0.08 -0.03 20 8 -0.08 0.16 -0.05 -0.03 0.06 0.04 0.00 0.01 0.01 21 8 -0.11 -0.08 0.02 0.07 0.02 0.01 -0.05 -0.02 0.01 22 8 0.07 -0.04 -0.03 -0.01 0.00 0.00 0.00 0.02 0.00 23 1 0.02 0.00 -0.04 0.01 0.01 0.00 0.01 0.03 0.00 22 23 24 A A A Frequencies -- 859.7617 903.9949 936.1939 Red. masses -- 2.3764 1.7749 1.8323 Frc consts -- 1.0350 0.8546 0.9462 IR Inten -- 3.4771 9.3062 7.6048 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 -0.10 0.17 0.07 -0.06 0.04 -0.04 0.07 -0.10 2 6 -0.02 0.01 0.07 -0.03 0.03 0.01 0.01 -0.02 -0.02 3 1 0.02 0.00 -0.16 0.05 0.04 -0.20 -0.02 -0.02 0.13 4 1 0.02 -0.11 0.15 0.04 -0.09 0.15 -0.02 0.06 -0.07 5 6 -0.07 0.09 -0.01 -0.04 0.04 0.01 -0.01 -0.05 0.00 6 6 0.05 -0.14 -0.15 0.10 -0.09 -0.01 -0.10 0.00 -0.09 7 1 0.12 0.11 -0.03 0.05 0.24 0.16 -0.12 -0.23 -0.20 8 1 -0.05 -0.13 -0.36 0.07 -0.03 -0.37 -0.13 -0.06 0.13 9 6 0.01 -0.07 0.11 0.09 0.00 -0.05 0.13 -0.03 0.01 10 1 0.11 -0.19 0.03 0.02 0.32 0.13 0.03 -0.20 -0.05 11 6 -0.04 0.14 0.07 0.04 0.02 -0.07 0.09 0.07 0.04 12 1 -0.03 0.52 -0.04 0.04 -0.43 0.09 -0.11 -0.27 -0.15 13 1 0.09 -0.16 -0.10 -0.11 0.41 0.16 -0.19 -0.20 -0.06 14 1 0.04 0.21 -0.13 -0.08 -0.04 0.19 -0.20 0.66 0.02 15 6 -0.02 0.04 0.01 -0.03 0.01 0.00 0.03 0.02 0.04 16 1 0.22 0.14 0.11 0.12 0.07 0.07 0.03 0.02 -0.02 17 1 0.10 -0.04 -0.02 0.03 -0.05 -0.02 0.12 0.11 0.07 18 1 -0.08 -0.20 -0.14 -0.06 -0.13 -0.08 0.00 0.01 -0.04 19 8 0.01 -0.05 -0.01 -0.01 -0.01 0.00 0.01 0.00 0.00 20 8 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 21 8 0.04 0.04 -0.05 -0.10 -0.07 0.05 -0.06 -0.06 0.04 22 8 0.00 -0.04 0.00 -0.01 0.06 0.00 -0.02 0.06 0.00 23 1 0.01 -0.07 0.01 -0.03 0.08 -0.01 -0.01 0.06 0.00 25 26 27 A A A Frequencies -- 953.0790 988.5080 1021.7765 Red. masses -- 1.4468 1.7731 4.2983 Frc consts -- 0.7743 1.0208 2.6440 IR Inten -- 0.7842 0.8014 4.4588 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 -0.21 0.42 0.11 0.04 -0.24 0.16 -0.02 -0.13 2 6 0.04 0.11 -0.04 -0.07 0.01 -0.06 -0.08 0.02 0.00 3 1 -0.09 -0.02 -0.39 0.08 0.08 -0.22 0.11 0.09 -0.28 4 1 -0.04 -0.12 -0.36 0.05 -0.08 0.25 0.07 -0.13 0.36 5 6 0.05 0.03 0.07 -0.09 -0.08 0.05 -0.01 -0.01 0.01 6 6 -0.01 -0.01 0.00 0.10 0.05 -0.07 0.06 0.04 0.02 7 1 -0.06 -0.01 0.01 0.15 -0.06 -0.13 -0.01 -0.01 0.01 8 1 -0.08 -0.03 -0.02 0.41 0.12 0.13 0.10 0.04 0.06 9 6 0.01 -0.01 0.00 -0.03 0.07 0.01 -0.05 -0.03 -0.03 10 1 0.00 -0.02 0.00 -0.09 -0.01 -0.02 -0.10 -0.20 -0.11 11 6 0.00 0.02 0.01 0.01 -0.07 0.01 -0.08 0.04 0.05 12 1 -0.01 0.02 0.00 -0.01 -0.05 -0.03 -0.02 0.42 0.01 13 1 0.00 0.00 -0.01 0.00 -0.16 -0.04 0.10 -0.06 -0.04 14 1 -0.01 0.04 0.00 0.01 -0.03 -0.03 0.07 -0.07 -0.10 15 6 -0.04 -0.12 0.01 -0.01 0.01 0.12 0.05 -0.03 -0.02 16 1 -0.26 -0.22 -0.36 0.08 0.03 -0.13 -0.20 -0.12 -0.06 17 1 0.15 0.27 0.12 0.40 0.32 0.21 -0.14 0.02 0.00 18 1 -0.12 0.04 -0.22 -0.16 -0.10 -0.29 0.12 0.21 0.17 19 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.01 20 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 21 8 0.00 0.00 0.00 -0.01 0.02 -0.01 0.14 -0.31 -0.01 22 8 0.00 0.00 0.00 0.01 -0.02 0.00 -0.08 0.27 -0.03 23 1 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.11 -0.04 0.07 28 29 30 A A A Frequencies -- 1030.3499 1090.8005 1112.4969 Red. masses -- 1.5157 1.4597 2.8415 Frc consts -- 0.9480 1.0233 2.0720 IR Inten -- 0.6552 0.9865 16.4560 Atom AN X Y Z X Y Z X Y Z 1 1 -0.19 0.07 0.07 0.01 -0.10 0.18 0.01 -0.12 0.24 2 6 0.10 -0.04 -0.02 0.02 0.06 -0.01 0.00 0.05 0.05 3 1 -0.13 -0.11 0.37 -0.03 0.00 -0.19 -0.04 -0.01 -0.15 4 1 -0.08 0.19 -0.43 0.00 -0.07 -0.12 0.01 -0.09 0.01 5 6 -0.01 0.00 0.00 0.06 -0.04 0.03 -0.03 -0.04 -0.07 6 6 -0.02 0.01 0.01 0.02 -0.04 0.05 -0.11 -0.08 -0.12 7 1 0.12 0.05 0.02 -0.41 -0.02 0.10 0.01 -0.03 -0.10 8 1 -0.02 0.00 0.02 0.40 0.10 -0.05 0.04 -0.03 -0.08 9 6 -0.02 0.01 0.03 -0.05 0.07 -0.05 -0.11 0.14 0.21 10 1 0.01 0.11 0.08 -0.12 -0.10 -0.12 -0.10 0.47 0.37 11 6 -0.03 -0.01 -0.02 0.04 -0.04 0.05 0.08 -0.09 -0.04 12 1 0.03 0.03 0.05 -0.07 -0.05 -0.12 0.03 -0.43 0.01 13 1 0.03 0.10 0.03 -0.05 -0.32 -0.08 -0.13 -0.02 0.03 14 1 0.03 -0.16 0.02 -0.03 0.23 -0.06 -0.09 0.02 0.15 15 6 -0.08 0.04 0.05 -0.06 0.06 -0.05 0.07 0.01 -0.01 16 1 0.29 0.17 0.06 0.22 0.17 0.23 -0.08 -0.04 0.01 17 1 0.27 0.03 0.04 -0.08 -0.28 -0.15 -0.08 0.02 0.00 18 1 -0.21 -0.33 -0.31 -0.04 -0.21 0.01 0.14 0.19 0.17 19 8 0.00 -0.02 -0.01 -0.02 0.00 -0.01 -0.01 0.02 0.01 20 8 0.00 0.01 -0.01 0.00 0.00 0.01 0.01 -0.01 0.01 21 8 0.06 -0.07 -0.02 0.00 -0.01 0.00 0.10 -0.02 -0.07 22 8 -0.02 0.07 -0.01 0.00 0.00 0.00 -0.01 0.03 -0.01 23 1 0.04 -0.03 0.02 -0.01 0.00 0.00 0.07 -0.13 0.04 31 32 33 A A A Frequencies -- 1180.8834 1193.2715 1226.0270 Red. masses -- 2.0108 2.2987 2.2988 Frc consts -- 1.6521 1.9285 2.0359 IR Inten -- 32.9065 31.4349 8.4839 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 -0.02 0.00 -0.10 0.16 -0.23 0.12 0.09 -0.37 2 6 -0.02 0.01 0.00 0.02 -0.09 -0.03 -0.08 -0.05 -0.05 3 1 0.02 0.02 -0.07 0.04 -0.02 0.35 0.20 0.12 -0.02 4 1 0.00 -0.04 0.02 -0.01 0.23 0.01 0.03 0.08 0.26 5 6 0.03 -0.03 0.01 -0.04 0.20 0.03 0.20 0.09 0.14 6 6 -0.05 0.00 -0.08 0.06 -0.09 0.01 0.02 0.03 -0.05 7 1 -0.31 -0.20 -0.16 -0.11 0.14 0.14 -0.44 -0.18 -0.11 8 1 -0.17 -0.06 0.00 -0.03 -0.06 -0.24 -0.23 -0.08 0.11 9 6 0.19 0.14 0.01 -0.05 0.13 -0.06 -0.03 -0.03 0.12 10 1 0.22 0.40 0.14 -0.12 0.25 0.01 -0.18 -0.04 0.14 11 6 -0.10 -0.08 0.05 0.04 -0.06 0.08 0.02 0.01 -0.05 12 1 0.02 0.32 0.07 -0.08 -0.01 -0.13 0.06 -0.13 0.07 13 1 0.28 -0.21 -0.07 -0.01 -0.41 -0.09 -0.07 0.18 0.05 14 1 0.18 -0.36 -0.18 0.01 0.19 -0.10 -0.06 -0.04 0.13 15 6 -0.01 0.02 -0.01 0.02 -0.08 0.01 -0.08 -0.02 -0.03 16 1 0.04 0.03 0.04 -0.22 -0.18 -0.20 0.01 0.00 -0.06 17 1 -0.01 -0.06 -0.03 -0.06 0.16 0.07 -0.02 -0.15 -0.07 18 1 0.00 -0.05 0.00 -0.01 0.14 -0.06 -0.14 -0.23 -0.17 19 8 0.00 0.00 -0.01 0.01 -0.04 0.04 0.00 -0.02 -0.01 20 8 0.00 0.00 0.01 -0.01 0.02 -0.05 -0.01 0.01 -0.01 21 8 -0.06 -0.04 0.03 0.00 -0.02 0.00 0.03 0.02 -0.03 22 8 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 23 1 -0.05 0.18 -0.05 -0.01 0.04 -0.01 0.05 -0.12 0.03 34 35 36 A A A Frequencies -- 1267.4647 1294.5754 1314.2337 Red. masses -- 3.1073 3.0807 1.9716 Frc consts -- 2.9410 3.0419 2.0064 IR Inten -- 1.1289 7.5239 19.9057 Atom AN X Y Z X Y Z X Y Z 1 1 -0.14 0.08 0.04 0.19 -0.09 0.00 -0.03 0.10 -0.12 2 6 0.06 0.02 -0.03 -0.07 0.05 0.03 0.02 0.02 -0.04 3 1 -0.11 -0.07 -0.06 0.08 0.09 -0.19 -0.03 -0.03 -0.18 4 1 -0.04 0.08 -0.29 0.01 -0.16 0.13 -0.05 0.05 -0.24 5 6 -0.15 -0.02 0.13 0.14 -0.09 -0.08 -0.06 -0.08 0.23 6 6 0.04 0.01 -0.07 -0.05 0.02 0.04 0.05 0.03 -0.04 7 1 -0.34 -0.13 -0.09 0.47 0.12 0.04 0.48 0.10 -0.05 8 1 0.48 0.12 0.11 -0.47 -0.11 -0.04 -0.41 -0.13 0.00 9 6 0.06 -0.03 0.08 -0.04 0.00 -0.07 -0.03 -0.02 -0.04 10 1 0.01 -0.23 0.00 0.07 0.26 0.04 -0.14 0.35 0.15 11 6 -0.03 0.01 -0.06 0.02 -0.01 0.05 0.02 -0.01 0.04 12 1 0.08 0.01 0.11 -0.08 0.00 -0.12 -0.06 0.04 -0.09 13 1 0.04 0.22 0.04 -0.04 -0.15 -0.02 -0.04 -0.11 -0.01 14 1 -0.01 -0.16 0.06 0.02 0.11 -0.06 0.00 0.12 -0.05 15 6 0.05 0.01 -0.06 -0.05 0.02 0.02 0.02 0.03 -0.07 16 1 -0.10 -0.03 0.14 0.16 0.09 0.00 -0.11 -0.01 0.20 17 1 -0.21 -0.04 -0.06 0.18 -0.04 0.00 -0.16 -0.13 -0.11 18 1 0.14 0.12 0.19 -0.07 -0.13 -0.05 0.09 -0.12 0.17 19 8 0.03 -0.10 0.18 0.01 -0.07 0.21 0.01 0.00 -0.06 20 8 -0.02 0.09 -0.19 -0.02 0.08 -0.19 0.00 0.00 0.03 21 8 -0.01 0.00 0.00 0.01 0.00 0.01 0.00 0.01 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 -0.02 0.01 0.00 0.02 0.00 0.03 -0.06 0.01 37 38 39 A A A Frequencies -- 1353.4055 1375.4184 1403.9257 Red. masses -- 1.3480 1.3272 1.1868 Frc consts -- 1.4548 1.4793 1.3782 IR Inten -- 11.2181 24.4946 38.5525 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 0.05 -0.15 0.01 0.01 -0.03 0.03 0.01 -0.03 2 6 -0.02 -0.02 0.01 -0.01 -0.01 0.01 0.00 0.00 0.01 3 1 0.10 0.05 -0.07 0.05 0.02 -0.02 0.03 0.01 -0.03 4 1 -0.06 0.05 -0.08 -0.01 0.05 0.02 -0.03 0.01 -0.06 5 6 0.06 0.04 0.07 0.03 0.03 0.00 0.00 0.00 0.01 6 6 -0.11 -0.04 -0.04 -0.08 0.00 0.00 -0.01 -0.01 0.00 7 1 0.38 0.13 0.00 0.04 -0.02 -0.03 0.11 0.00 0.00 8 1 0.39 0.12 0.04 0.48 0.17 0.07 -0.08 -0.02 -0.09 9 6 -0.04 0.03 0.00 0.04 -0.11 -0.05 0.01 0.07 0.00 10 1 0.67 -0.09 -0.14 -0.10 0.49 0.27 0.18 -0.23 -0.16 11 6 0.01 -0.01 -0.02 -0.01 -0.02 0.03 -0.02 0.05 0.00 12 1 0.01 0.00 -0.01 -0.01 0.21 -0.03 -0.04 -0.29 0.07 13 1 -0.04 0.05 0.02 0.05 0.06 0.06 0.08 -0.21 -0.14 14 1 -0.02 -0.01 0.03 -0.03 0.18 -0.08 0.13 -0.26 0.01 15 6 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.01 0.01 0.00 16 1 -0.05 -0.03 -0.02 0.03 0.00 -0.03 -0.05 -0.01 -0.01 17 1 -0.06 -0.06 -0.03 0.00 0.00 0.00 -0.02 -0.03 -0.01 18 1 -0.01 -0.04 -0.01 -0.01 0.05 -0.02 0.00 -0.04 -0.01 19 8 0.00 0.00 -0.01 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 -0.02 0.02 0.00 0.03 0.02 -0.03 0.01 0.05 22 8 0.01 0.00 0.01 -0.01 0.01 -0.03 0.00 0.02 -0.04 23 1 -0.10 0.26 -0.05 0.16 -0.49 0.10 0.27 -0.71 0.14 40 41 42 A A A Frequencies -- 1410.8850 1424.4302 1430.5622 Red. masses -- 1.3171 1.3146 1.2859 Frc consts -- 1.5447 1.5715 1.5504 IR Inten -- 21.1371 20.8353 10.4427 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.19 0.19 0.00 -0.16 0.18 -0.02 -0.26 0.27 2 6 -0.01 0.02 -0.08 0.01 0.03 -0.05 -0.01 0.03 -0.10 3 1 -0.01 0.06 0.30 -0.11 0.00 0.29 -0.07 0.06 0.40 4 1 0.10 -0.05 0.22 0.09 -0.15 0.15 0.16 -0.12 0.32 5 6 0.02 0.01 0.05 -0.03 -0.01 -0.01 0.01 0.00 0.04 6 6 -0.01 -0.01 -0.01 0.08 0.04 -0.03 -0.06 -0.02 0.00 7 1 0.08 0.03 0.00 -0.34 -0.05 -0.03 0.25 0.11 0.03 8 1 0.02 0.00 0.01 -0.12 -0.05 0.14 0.16 0.05 0.03 9 6 0.00 0.01 0.00 -0.09 -0.05 -0.02 0.04 0.00 0.00 10 1 0.04 -0.02 -0.01 0.67 0.27 0.05 -0.30 -0.05 0.02 11 6 0.00 0.01 0.00 0.03 0.01 0.01 -0.02 0.03 0.01 12 1 -0.01 -0.06 0.02 -0.06 0.02 -0.11 -0.01 -0.15 0.06 13 1 0.02 -0.04 -0.03 -0.14 -0.02 0.02 0.12 -0.09 -0.07 14 1 0.02 -0.04 0.00 0.00 0.03 0.03 0.08 -0.09 -0.05 15 6 -0.07 -0.08 -0.08 0.02 0.02 0.02 0.04 0.05 0.02 16 1 0.34 0.11 0.39 -0.09 -0.03 -0.06 -0.26 -0.08 -0.16 17 1 0.23 0.43 0.08 -0.07 -0.08 -0.01 -0.11 -0.24 -0.06 18 1 0.10 0.29 0.33 -0.02 -0.07 -0.08 -0.02 -0.23 -0.11 19 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 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 0.00 0.00 0.00 0.00 0.02 0.01 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 23 1 0.01 -0.02 0.00 0.04 -0.10 0.02 -0.05 0.11 -0.02 43 44 45 A A A Frequencies -- 1433.0027 1478.1024 1487.1359 Red. masses -- 1.3821 1.0754 1.0642 Frc consts -- 1.6722 1.3843 1.3867 IR Inten -- 4.8184 0.4374 2.2818 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.07 -0.07 -0.04 0.14 -0.11 0.20 -0.22 0.10 2 6 0.00 -0.02 0.03 0.01 0.01 0.01 -0.03 -0.02 0.02 3 1 0.07 0.00 -0.14 -0.19 -0.12 -0.05 0.39 0.23 0.03 4 1 -0.05 0.10 -0.09 0.03 -0.15 0.01 -0.13 0.24 -0.20 5 6 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.04 6 6 0.00 0.02 0.01 0.00 -0.03 -0.06 0.01 -0.01 -0.02 7 1 -0.10 -0.10 -0.05 -0.12 0.52 0.24 -0.13 0.25 0.13 8 1 0.14 0.07 0.00 -0.02 -0.14 0.55 -0.02 -0.07 0.29 9 6 -0.02 -0.10 -0.01 0.01 0.00 0.00 0.00 -0.01 0.00 10 1 -0.01 0.26 0.16 -0.03 -0.01 -0.01 -0.02 0.00 0.01 11 6 -0.01 0.14 0.03 -0.01 0.01 0.01 -0.01 0.00 0.01 12 1 -0.15 -0.47 0.01 -0.04 -0.12 0.00 0.00 -0.09 0.04 13 1 0.02 -0.41 -0.24 0.14 0.03 0.00 0.18 0.06 0.01 14 1 0.24 -0.36 0.01 0.07 0.02 -0.14 0.02 0.09 -0.14 15 6 -0.01 -0.01 0.00 -0.02 -0.01 0.01 0.03 0.01 -0.01 16 1 0.07 0.02 0.01 0.15 0.04 -0.22 -0.24 -0.07 0.31 17 1 0.00 0.04 0.01 0.12 -0.17 -0.04 -0.06 0.26 0.07 18 1 -0.01 0.08 0.00 0.02 0.18 0.10 0.00 -0.28 -0.04 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 0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.12 0.29 -0.06 0.01 -0.02 0.00 0.00 0.01 0.00 46 47 48 A A A Frequencies -- 1495.8087 1497.1158 1501.3198 Red. masses -- 1.0451 1.0498 1.0640 Frc consts -- 1.3777 1.3863 1.4129 IR Inten -- 0.8878 5.5701 5.4946 Atom AN X Y Z X Y Z X Y Z 1 1 -0.39 0.09 0.17 -0.02 0.00 0.02 0.07 -0.24 0.20 2 6 0.02 -0.03 -0.01 0.00 0.00 0.00 -0.02 -0.02 -0.02 3 1 0.07 -0.02 -0.22 0.02 0.01 -0.02 0.39 0.23 0.05 4 1 0.04 0.36 0.25 0.00 0.04 0.01 -0.09 0.35 -0.09 5 6 0.00 0.00 -0.02 -0.01 -0.01 0.00 -0.04 -0.02 0.03 6 6 0.00 0.00 0.00 0.01 0.01 0.00 0.02 0.01 0.00 7 1 -0.03 -0.01 -0.01 0.00 -0.01 0.00 0.02 -0.05 -0.03 8 1 0.01 0.00 0.00 -0.03 -0.01 0.00 -0.05 -0.01 -0.06 9 6 0.00 0.00 0.00 -0.03 -0.01 -0.03 0.00 0.01 0.01 10 1 0.07 0.00 -0.01 0.08 0.09 0.00 0.01 -0.03 -0.01 11 6 0.00 0.00 0.00 -0.02 0.00 -0.04 0.00 -0.01 0.01 12 1 -0.04 0.01 -0.06 0.38 -0.01 0.58 -0.05 -0.02 -0.06 13 1 -0.04 0.03 0.02 0.37 -0.25 -0.20 0.03 0.09 0.05 14 1 0.03 -0.02 -0.03 -0.32 0.25 0.28 0.04 0.03 -0.10 15 6 -0.03 0.03 -0.02 -0.01 0.00 0.00 -0.01 0.00 0.03 16 1 -0.23 -0.07 -0.10 0.03 0.01 -0.08 0.31 0.09 -0.38 17 1 0.47 -0.08 -0.04 0.07 -0.07 -0.02 0.00 -0.33 -0.08 18 1 0.13 -0.28 0.39 0.02 0.03 0.06 0.00 0.38 0.01 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 -0.01 0.02 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1510.2826 1521.4201 3052.9645 Red. masses -- 1.0584 1.0568 1.0804 Frc consts -- 1.4224 1.4413 5.9330 IR Inten -- 5.5786 12.3031 9.4143 Atom AN X Y Z X Y Z X Y Z 1 1 -0.14 0.10 -0.01 0.43 -0.09 -0.20 -0.07 -0.11 -0.09 2 6 0.01 0.00 0.00 -0.02 0.02 0.02 0.00 0.00 0.01 3 1 -0.12 -0.08 -0.07 -0.02 0.04 0.24 -0.07 0.11 -0.01 4 1 0.05 -0.01 0.10 -0.08 -0.33 -0.31 0.12 0.02 -0.03 5 6 0.01 0.00 0.00 -0.02 0.03 0.00 0.00 0.00 0.00 6 6 0.01 0.01 0.02 0.01 0.01 0.01 0.00 0.00 0.02 7 1 0.02 -0.18 -0.08 -0.03 -0.14 -0.06 -0.02 0.11 -0.21 8 1 -0.03 0.03 -0.18 0.04 0.04 -0.14 0.02 -0.06 -0.01 9 6 -0.04 -0.01 0.01 -0.01 -0.01 0.01 -0.01 0.03 -0.07 10 1 0.12 -0.02 -0.01 -0.02 0.01 0.02 0.10 -0.41 0.83 11 6 -0.03 -0.02 0.02 -0.01 0.00 0.00 0.00 0.00 0.01 12 1 -0.07 -0.33 0.04 -0.03 -0.07 -0.01 0.01 0.00 0.00 13 1 0.52 0.27 0.08 0.08 0.06 0.02 -0.01 0.05 -0.10 14 1 0.13 0.29 -0.50 0.04 0.04 -0.11 -0.01 0.00 0.00 15 6 0.00 -0.01 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 16 1 0.03 0.01 0.06 -0.14 -0.05 -0.17 0.00 0.01 0.00 17 1 -0.09 0.04 0.01 0.42 -0.12 -0.05 0.00 0.00 0.01 18 1 -0.03 0.02 -0.09 0.12 -0.14 0.37 0.01 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 0.01 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 -0.01 0.03 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3060.3828 3063.6191 3065.6672 Red. masses -- 1.0362 1.0402 1.0369 Frc consts -- 5.7181 5.7520 5.7419 IR Inten -- 7.5372 17.4611 16.9685 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 0.15 0.11 -0.21 -0.33 -0.26 0.05 0.07 0.06 2 6 0.00 0.01 -0.02 0.00 -0.01 0.04 0.00 0.00 -0.01 3 1 0.12 -0.20 0.02 -0.25 0.44 -0.05 0.06 -0.10 0.01 4 1 -0.22 -0.03 0.07 0.48 0.06 -0.16 -0.11 -0.01 0.04 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 0.01 0.00 0.01 0.01 0.00 0.00 0.01 7 1 -0.01 0.07 -0.13 -0.02 0.07 -0.13 -0.01 0.07 -0.13 8 1 0.04 -0.13 -0.02 0.06 -0.17 -0.03 0.03 -0.10 -0.02 9 6 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 -0.01 10 1 0.00 -0.01 0.03 -0.03 0.11 -0.22 0.01 -0.03 0.06 11 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.05 0.00 12 1 0.00 0.00 0.00 0.06 -0.01 -0.04 0.38 -0.07 -0.25 13 1 0.00 0.00 0.00 0.02 -0.06 0.13 0.08 -0.27 0.56 14 1 0.00 0.00 0.00 -0.07 -0.03 -0.04 -0.44 -0.21 -0.26 15 6 -0.03 -0.03 -0.02 -0.01 -0.01 -0.01 0.00 0.00 0.00 16 1 -0.19 0.50 -0.03 -0.07 0.18 -0.01 0.02 -0.06 0.00 17 1 -0.01 -0.14 0.44 0.00 -0.05 0.17 0.00 0.02 -0.06 18 1 0.52 -0.02 -0.20 0.18 0.00 -0.07 -0.07 0.00 0.03 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 -- 3067.5692 3116.3125 3138.5186 Red. masses -- 1.0572 1.1028 1.1031 Frc consts -- 5.8611 6.3099 6.4020 IR Inten -- 9.7655 7.8921 2.3080 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 -0.07 -0.06 -0.01 -0.01 -0.01 0.00 0.02 0.01 2 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.05 0.02 0.01 3 1 -0.04 0.07 -0.01 0.01 -0.01 0.00 0.18 -0.32 0.04 4 1 0.08 0.01 -0.03 0.02 0.00 -0.01 0.36 0.05 -0.12 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.02 -0.06 0.02 -0.08 0.04 0.00 -0.01 0.00 7 1 0.06 -0.31 0.59 -0.05 0.29 -0.58 0.00 0.01 -0.03 8 1 -0.19 0.57 0.09 -0.23 0.69 0.13 -0.02 0.06 0.01 9 6 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 10 1 0.02 -0.08 0.16 -0.02 0.05 -0.10 0.00 0.00 0.00 11 6 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 12 1 0.10 -0.02 -0.07 -0.02 0.00 0.01 0.01 0.00 0.00 13 1 0.02 -0.06 0.12 0.00 -0.01 0.04 0.00 0.00 -0.01 14 1 -0.11 -0.06 -0.07 0.02 0.01 0.01 0.00 0.00 0.00 15 6 -0.01 -0.01 -0.01 -0.01 0.01 0.00 0.06 -0.05 -0.02 16 1 -0.05 0.14 -0.01 0.03 -0.07 0.00 -0.20 0.56 -0.04 17 1 0.00 -0.04 0.13 0.00 -0.01 0.05 0.01 -0.02 0.02 18 1 0.17 0.00 -0.06 0.06 0.00 -0.02 -0.55 0.00 0.21 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 -- 3143.2126 3143.8752 3145.1619 Red. masses -- 1.1027 1.1025 1.1023 Frc consts -- 6.4189 6.4203 6.4244 IR Inten -- 17.8240 23.2759 17.0722 Atom AN X Y Z X Y Z X Y Z 1 1 0.16 0.27 0.22 0.02 0.04 0.03 0.33 0.51 0.41 2 6 -0.07 -0.01 0.00 -0.04 0.02 0.00 -0.01 -0.08 -0.03 3 1 0.11 -0.21 0.03 0.15 -0.27 0.04 -0.31 0.51 -0.07 4 1 0.56 0.08 -0.20 0.33 0.05 -0.11 0.08 -0.01 -0.03 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 0.01 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 0.01 0.01 -0.02 0.04 0.00 0.00 -0.01 8 1 0.01 -0.03 -0.01 0.02 -0.05 -0.01 -0.01 0.03 0.01 9 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 10 1 0.00 0.01 -0.02 0.01 -0.04 0.09 0.00 -0.02 0.05 11 6 0.02 0.00 0.05 -0.03 0.00 -0.07 -0.01 0.00 -0.02 12 1 0.12 -0.02 -0.07 -0.18 0.04 0.10 -0.04 0.01 0.02 13 1 -0.04 0.17 -0.33 0.07 -0.27 0.53 0.02 -0.07 0.13 14 1 -0.26 -0.13 -0.15 0.41 0.21 0.23 0.11 0.06 0.06 15 6 -0.03 0.02 0.00 -0.02 0.02 0.01 0.02 -0.01 -0.01 16 1 0.10 -0.28 0.02 0.07 -0.19 0.01 -0.05 0.13 -0.01 17 1 -0.01 -0.01 0.03 0.00 0.01 -0.01 0.00 -0.01 0.03 18 1 0.25 0.00 -0.09 0.19 0.00 -0.07 -0.13 0.00 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 -- 3152.2086 3156.5896 3844.5440 Red. masses -- 1.1028 1.1016 1.0683 Frc consts -- 6.4563 6.4673 9.3036 IR Inten -- 10.6851 11.1273 42.8757 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.02 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.04 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.02 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 8 1 0.01 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.09 -0.01 0.03 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.68 -0.15 -0.46 0.00 0.00 0.00 13 1 0.00 -0.01 0.01 -0.04 0.07 -0.13 0.00 0.00 0.00 14 1 0.01 0.01 0.01 0.40 0.21 0.25 0.00 0.00 0.00 15 6 0.02 0.05 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.13 -0.34 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.24 0.82 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.34 0.02 0.11 0.00 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 0.00 0.02 0.06 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.23 -0.97 ------------------- - 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 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 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 -- 930.170102168.108452475.51345 X 0.99892 0.04630 -0.00291 Y -0.04612 0.99793 0.04490 Z 0.00498 -0.04472 0.99899 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09312 0.03995 0.03499 Rotational constants (GHZ): 1.94023 0.83240 0.72904 Zero-point vibrational energy 509073.1 (Joules/Mol) 121.67140 (Kcal/Mol) Warning -- explicit consideration of 19 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 65.80 121.50 183.58 213.70 270.45 (Kelvin) 324.70 325.24 350.44 351.19 377.58 411.95 481.17 515.71 542.04 570.52 683.40 729.46 792.50 817.34 1119.78 1202.53 1237.00 1300.65 1346.97 1371.27 1422.24 1470.11 1482.44 1569.42 1600.63 1699.03 1716.85 1763.98 1823.60 1862.60 1890.89 1947.25 1978.92 2019.93 2029.95 2049.43 2058.26 2061.77 2126.66 2139.65 2152.13 2154.01 2160.06 2172.96 2188.98 4392.53 4403.20 4407.86 4410.81 4413.54 4483.67 4515.62 4522.38 4523.33 4525.18 4535.32 4541.62 5531.43 Zero-point correction= 0.193896 (Hartree/Particle) Thermal correction to Energy= 0.206079 Thermal correction to Enthalpy= 0.207023 Thermal correction to Gibbs Free Energy= 0.155686 Sum of electronic and zero-point Energies= -536.991374 Sum of electronic and thermal Energies= -536.979191 Sum of electronic and thermal Enthalpies= -536.978247 Sum of electronic and thermal Free Energies= -537.029584 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 129.316 44.314 108.048 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.908 Rotational 0.889 2.981 29.991 Vibrational 127.539 38.352 35.771 Vibration 1 0.595 1.979 4.994 Vibration 2 0.601 1.960 3.785 Vibration 3 0.611 1.926 2.982 Vibration 4 0.618 1.904 2.691 Vibration 5 0.633 1.856 2.248 Vibration 6 0.650 1.802 1.913 Vibration 7 0.650 1.801 1.910 Vibration 8 0.659 1.773 1.777 Vibration 9 0.659 1.773 1.773 Vibration 10 0.670 1.742 1.646 Vibration 11 0.684 1.699 1.496 Vibration 12 0.716 1.607 1.239 Vibration 13 0.733 1.558 1.129 Vibration 14 0.747 1.520 1.052 Vibration 15 0.763 1.478 0.975 Vibration 16 0.832 1.306 0.724 Vibration 17 0.862 1.234 0.641 Vibration 18 0.906 1.138 0.542 Vibration 19 0.924 1.100 0.508 Q Log10(Q) Ln(Q) Total Bot 0.245346D-71 -71.610220 -164.888626 Total V=0 0.376209D+18 17.575429 40.468921 Vib (Bot) 0.214367D-85 -85.668842 -197.259798 Vib (Bot) 1 0.452176D+01 0.655307 1.508900 Vib (Bot) 2 0.243703D+01 0.386861 0.890779 Vib (Bot) 3 0.159871D+01 0.203769 0.469195 Vib (Bot) 4 0.136573D+01 0.135366 0.311692 Vib (Bot) 5 0.106549D+01 0.027551 0.063439 Vib (Bot) 6 0.874369D+00 -0.058305 -0.134253 Vib (Bot) 7 0.872787D+00 -0.059092 -0.136064 Vib (Bot) 8 0.803727D+00 -0.094891 -0.218495 Vib (Bot) 9 0.801818D+00 -0.095924 -0.220873 Vib (Bot) 10 0.739224D+00 -0.131224 -0.302154 Vib (Bot) 11 0.669231D+00 -0.174424 -0.401625 Vib (Bot) 12 0.557173D+00 -0.254010 -0.584880 Vib (Bot) 13 0.511898D+00 -0.290817 -0.669631 Vib (Bot) 14 0.481023D+00 -0.317835 -0.731841 Vib (Bot) 15 0.450629D+00 -0.346181 -0.797111 Vib (Bot) 16 0.353617D+00 -0.451467 -1.039541 Vib (Bot) 17 0.322148D+00 -0.491944 -1.132743 Vib (Bot) 18 0.284687D+00 -0.545633 -1.256366 Vib (Bot) 19 0.271434D+00 -0.566336 -1.304037 Vib (V=0) 0.328706D+04 3.516808 8.097750 Vib (V=0) 1 0.504932D+01 0.703233 1.619253 Vib (V=0) 2 0.298779D+01 0.475350 1.094535 Vib (V=0) 3 0.217507D+01 0.337473 0.777061 Vib (V=0) 4 0.195438D+01 0.291010 0.670075 Vib (V=0) 5 0.167698D+01 0.224527 0.516993 Vib (V=0) 6 0.150723D+01 0.178181 0.410276 Vib (V=0) 7 0.150586D+01 0.177785 0.409365 Vib (V=0) 8 0.144656D+01 0.160337 0.369189 Vib (V=0) 9 0.144494D+01 0.159850 0.368068 Vib (V=0) 10 0.139244D+01 0.143777 0.331059 Vib (V=0) 11 0.133539D+01 0.125607 0.289221 Vib (V=0) 12 0.124863D+01 0.096433 0.222044 Vib (V=0) 13 0.121557D+01 0.084780 0.195212 Vib (V=0) 14 0.119382D+01 0.076938 0.177156 Vib (V=0) 15 0.117310D+01 0.069336 0.159652 Vib (V=0) 16 0.111241D+01 0.046265 0.106528 Vib (V=0) 17 0.109479D+01 0.039332 0.090566 Vib (V=0) 18 0.107537D+01 0.031556 0.072661 Vib (V=0) 19 0.106893D+01 0.028947 0.066654 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.715468D+08 7.854590 18.085863 Rotational 0.799836D+06 5.903001 13.592162 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000005924 0.000009365 0.000002659 2 6 -0.000007149 -0.000012806 -0.000004399 3 1 0.000005213 -0.000009678 0.000002032 4 1 -0.000011040 -0.000001629 0.000004993 5 6 -0.000020488 0.000007292 0.000005082 6 6 0.000004687 -0.000013839 -0.000005429 7 1 0.000000719 0.000005230 -0.000016756 8 1 0.000004855 -0.000013070 -0.000013045 9 6 0.000011385 -0.000008199 0.000012913 10 1 0.000005030 -0.000007920 0.000010063 11 6 0.000025481 0.000004787 -0.000009148 12 1 -0.000000159 0.000000069 0.000002814 13 1 -0.000003086 0.000012895 -0.000006810 14 1 0.000009530 0.000007534 0.000004250 15 6 0.000004766 -0.000005393 0.000012673 16 1 0.000005224 -0.000014287 -0.000000533 17 1 0.000003510 0.000005374 -0.000007023 18 1 -0.000009873 0.000000442 0.000004692 19 8 -0.000018363 0.000010061 -0.000011629 20 8 0.000006423 0.000000535 0.000006592 21 8 -0.000006788 0.000032891 -0.000012850 22 8 -0.000008502 -0.000014336 0.000062158 23 1 -0.000007299 0.000004682 -0.000043296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062158 RMS 0.000013436 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000053646 RMS 0.000013189 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 --- 0.00197 0.00233 0.00286 0.00379 0.00512 Eigenvalues --- 0.00682 0.00838 0.01126 0.03452 0.03710 Eigenvalues --- 0.03835 0.04124 0.04385 0.04432 0.04492 Eigenvalues --- 0.04531 0.04624 0.04667 0.05597 0.06858 Eigenvalues --- 0.07081 0.07217 0.07709 0.11123 0.12286 Eigenvalues --- 0.12494 0.12632 0.13072 0.13719 0.14119 Eigenvalues --- 0.14508 0.14888 0.15155 0.18052 0.18299 Eigenvalues --- 0.18800 0.19310 0.20551 0.21284 0.24444 Eigenvalues --- 0.26897 0.28187 0.29255 0.30432 0.31496 Eigenvalues --- 0.32186 0.33696 0.34025 0.34184 0.34266 Eigenvalues --- 0.34337 0.34399 0.34424 0.34524 0.34577 Eigenvalues --- 0.34877 0.34993 0.35091 0.36159 0.38173 Eigenvalues --- 0.44341 0.53001 0.53478 Angle between quadratic step and forces= 73.35 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00051146 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05749 0.00001 0.00000 0.00003 0.00003 2.05752 R2 2.05871 0.00001 0.00000 0.00003 0.00003 2.05874 R3 2.05805 0.00001 0.00000 0.00003 0.00003 2.05808 R4 2.86924 0.00001 0.00000 0.00002 0.00002 2.86926 R5 2.88623 0.00004 0.00000 0.00009 0.00009 2.88632 R6 2.87243 0.00000 0.00000 0.00001 0.00001 2.87245 R7 2.80236 0.00001 0.00000 0.00003 0.00003 2.80239 R8 2.06292 0.00002 0.00000 0.00005 0.00005 2.06297 R9 2.06139 0.00002 0.00000 0.00004 0.00004 2.06143 R10 2.88387 0.00004 0.00000 0.00012 0.00012 2.88399 R11 2.06580 0.00001 0.00000 0.00003 0.00003 2.06583 R12 2.86478 0.00002 0.00000 0.00005 0.00005 2.86483 R13 2.69695 -0.00002 0.00000 -0.00002 -0.00002 2.69692 R14 2.05579 0.00000 0.00000 0.00003 0.00003 2.05582 R15 2.05953 0.00001 0.00000 0.00003 0.00003 2.05956 R16 2.05681 0.00001 0.00000 0.00003 0.00003 2.05684 R17 2.05881 0.00002 0.00000 0.00004 0.00004 2.05885 R18 2.05647 0.00001 0.00000 0.00003 0.00003 2.05650 R19 2.05887 0.00001 0.00000 0.00003 0.00003 2.05890 R20 2.45044 -0.00001 0.00000 -0.00001 -0.00001 2.45043 R21 2.69638 0.00000 0.00000 0.00005 0.00005 2.69643 R22 1.81730 0.00004 0.00000 0.00008 0.00008 1.81738 A1 1.89155 0.00000 0.00000 0.00001 0.00001 1.89156 A2 1.88988 0.00000 0.00000 0.00001 0.00001 1.88989 A3 1.94573 -0.00001 0.00000 -0.00004 -0.00004 1.94569 A4 1.89487 0.00000 0.00000 0.00001 0.00001 1.89488 A5 1.91297 0.00000 0.00000 0.00000 0.00000 1.91297 A6 1.92773 0.00000 0.00000 0.00001 0.00001 1.92774 A7 1.98963 0.00001 0.00000 0.00003 0.00003 1.98965 A8 1.94890 -0.00001 0.00000 -0.00006 -0.00006 1.94884 A9 1.79500 0.00000 0.00000 0.00004 0.00004 1.79504 A10 1.92927 -0.00001 0.00000 -0.00005 -0.00005 1.92922 A11 1.91621 0.00000 0.00000 0.00003 0.00003 1.91624 A12 1.87708 0.00000 0.00000 0.00001 0.00001 1.87709 A13 1.88662 -0.00001 0.00000 0.00000 0.00000 1.88662 A14 1.85688 -0.00001 0.00000 -0.00003 -0.00003 1.85685 A15 2.05574 0.00004 0.00000 0.00010 0.00010 2.05584 A16 1.87486 0.00000 0.00000 -0.00006 -0.00006 1.87479 A17 1.90440 -0.00001 0.00000 -0.00002 -0.00002 1.90438 A18 1.87763 -0.00001 0.00000 -0.00001 -0.00001 1.87762 A19 1.92558 -0.00001 0.00000 0.00004 0.00004 1.92562 A20 2.00145 0.00004 0.00000 0.00010 0.00010 2.00155 A21 1.91944 -0.00002 0.00000 -0.00009 -0.00009 1.91935 A22 1.91825 -0.00001 0.00000 0.00003 0.00003 1.91828 A23 1.87131 0.00001 0.00000 -0.00001 -0.00001 1.87130 A24 1.82108 -0.00002 0.00000 -0.00008 -0.00008 1.82100 A25 1.92483 0.00000 0.00000 -0.00005 -0.00005 1.92478 A26 1.93279 0.00001 0.00000 0.00008 0.00008 1.93287 A27 1.91995 0.00000 0.00000 0.00000 0.00000 1.91995 A28 1.88293 0.00000 0.00000 -0.00002 -0.00002 1.88292 A29 1.90006 0.00000 0.00000 -0.00001 -0.00001 1.90005 A30 1.90253 -0.00001 0.00000 -0.00001 -0.00001 1.90252 A31 1.91198 0.00000 0.00000 0.00002 0.00002 1.91200 A32 1.93153 -0.00001 0.00000 -0.00006 -0.00006 1.93148 A33 1.92729 0.00000 0.00000 0.00001 0.00001 1.92729 A34 1.89877 0.00000 0.00000 0.00000 0.00000 1.89876 A35 1.89415 0.00000 0.00000 0.00002 0.00002 1.89417 A36 1.89947 0.00000 0.00000 0.00001 0.00001 1.89949 A37 1.98014 0.00000 0.00000 0.00000 0.00000 1.98015 A38 1.88871 -0.00005 0.00000 -0.00010 -0.00010 1.88861 A39 1.76685 -0.00003 0.00000 -0.00011 -0.00011 1.76674 D1 1.12381 0.00000 0.00000 -0.00002 -0.00002 1.12379 D2 -2.95745 0.00000 0.00000 -0.00011 -0.00011 -2.95756 D3 -0.94952 0.00000 0.00000 -0.00010 -0.00010 -0.94962 D4 -0.97041 0.00001 0.00000 0.00000 0.00000 -0.97042 D5 1.23151 0.00000 0.00000 -0.00009 -0.00009 1.23142 D6 -3.04374 0.00000 0.00000 -0.00008 -0.00008 -3.04382 D7 -3.05742 0.00000 0.00000 -0.00002 -0.00002 -3.05744 D8 -0.85549 0.00000 0.00000 -0.00011 -0.00011 -0.85560 D9 1.15244 0.00000 0.00000 -0.00010 -0.00010 1.15234 D10 -2.93191 -0.00001 0.00000 -0.00008 -0.00008 -2.93199 D11 1.34214 0.00000 0.00000 0.00000 0.00000 1.34214 D12 -0.76484 0.00000 0.00000 -0.00003 -0.00003 -0.76487 D13 1.13910 0.00000 0.00000 0.00001 0.00001 1.13911 D14 -0.87004 0.00001 0.00000 0.00010 0.00010 -0.86994 D15 -2.97702 0.00001 0.00000 0.00006 0.00006 -2.97696 D16 -0.92895 0.00000 0.00000 0.00001 0.00001 -0.92894 D17 -2.93809 0.00001 0.00000 0.00009 0.00009 -2.93800 D18 1.23811 0.00000 0.00000 0.00006 0.00006 1.23817 D19 -1.06497 0.00000 0.00000 -0.00006 -0.00006 -1.06502 D20 3.12465 0.00000 0.00000 -0.00003 -0.00003 3.12461 D21 1.02026 0.00000 0.00000 -0.00002 -0.00002 1.02024 D22 1.16965 0.00000 0.00000 -0.00010 -0.00010 1.16955 D23 -0.92393 0.00000 0.00000 -0.00008 -0.00008 -0.92400 D24 -3.02831 0.00000 0.00000 -0.00006 -0.00006 -3.02838 D25 -3.02180 0.00000 0.00000 -0.00009 -0.00009 -3.02189 D26 1.16781 0.00000 0.00000 -0.00006 -0.00006 1.16775 D27 -0.93658 0.00000 0.00000 -0.00005 -0.00005 -0.93662 D28 -3.11845 0.00000 0.00000 -0.00055 -0.00055 -3.11900 D29 1.04078 -0.00001 0.00000 -0.00062 -0.00062 1.04016 D30 -1.05924 -0.00001 0.00000 -0.00059 -0.00059 -1.05982 D31 0.98350 0.00000 0.00000 -0.00054 -0.00054 0.98297 D32 -1.19356 -0.00001 0.00000 -0.00068 -0.00068 -1.19424 D33 3.04420 0.00000 0.00000 -0.00058 -0.00058 3.04362 D34 -3.14152 0.00001 0.00000 -0.00047 -0.00047 3.14119 D35 0.96460 -0.00001 0.00000 -0.00062 -0.00062 0.96398 D36 -1.08082 0.00000 0.00000 -0.00051 -0.00051 -1.08134 D37 -1.11268 0.00000 0.00000 -0.00056 -0.00056 -1.11324 D38 2.99344 -0.00002 0.00000 -0.00071 -0.00071 2.99273 D39 0.94802 -0.00001 0.00000 -0.00060 -0.00060 0.94741 D40 1.14174 0.00001 0.00000 0.00014 0.00014 1.14188 D41 -0.94120 0.00001 0.00000 0.00014 0.00014 -0.94106 D42 -3.04541 0.00001 0.00000 0.00010 0.00010 -3.04531 D43 -1.03918 0.00000 0.00000 -0.00001 -0.00001 -1.03919 D44 -3.12212 0.00000 0.00000 -0.00001 -0.00001 -3.12213 D45 1.05686 -0.00001 0.00000 -0.00005 -0.00005 1.05681 D46 -3.04071 0.00000 0.00000 0.00003 0.00003 -3.04068 D47 1.15954 0.00000 0.00000 0.00003 0.00003 1.15957 D48 -0.94467 0.00000 0.00000 -0.00001 -0.00001 -0.94468 D49 -1.22175 0.00002 0.00000 -0.00007 -0.00007 -1.22181 D50 0.87220 0.00000 0.00000 -0.00008 -0.00008 0.87212 D51 2.90660 -0.00001 0.00000 -0.00009 -0.00009 2.90651 D52 2.08743 -0.00001 0.00000 -0.00046 -0.00046 2.08696 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001641 0.001800 YES RMS Displacement 0.000511 0.001200 YES Predicted change in Energy=-4.379804D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0888 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0894 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0891 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5183 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5273 -DE/DX = 0.0 ! ! R6 R(5,15) 1.52 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4829 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0917 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0908 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5261 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0932 -DE/DX = 0.0 ! ! R12 R(9,11) 1.516 -DE/DX = 0.0 ! ! R13 R(9,21) 1.4272 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0879 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0899 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0884 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0895 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0882 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0895 -DE/DX = 0.0 ! ! R20 R(19,20) 1.2967 -DE/DX = 0.0 ! ! R21 R(21,22) 1.4269 -DE/DX = 0.0 ! ! R22 R(22,23) 0.9617 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.3781 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.2819 -DE/DX = 0.0 ! ! A3 A(1,2,5) 111.482 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.5679 -DE/DX = 0.0 ! ! A5 A(3,2,5) 109.6049 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.4506 -DE/DX = 0.0 ! ! A7 A(2,5,6) 113.9971 -DE/DX = 0.0 ! ! A8 A(2,5,15) 111.6638 -DE/DX = 0.0 ! ! A9 A(2,5,19) 102.8459 -DE/DX = 0.0 ! ! A10 A(6,5,15) 110.5391 -DE/DX = 0.0 ! ! A11 A(6,5,19) 109.7905 -DE/DX = 0.0 ! ! A12 A(15,5,19) 107.549 -DE/DX = 0.0 ! ! A13 A(5,6,7) 108.0954 -DE/DX = 0.0 ! ! A14 A(5,6,8) 106.3914 -DE/DX = 0.0 ! ! A15 A(5,6,9) 117.7853 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.4214 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.1143 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.5802 -DE/DX = 0.0 ! ! A19 A(6,9,10) 110.3276 -DE/DX = 0.0 ! ! A20 A(6,9,11) 114.6747 -DE/DX = 0.0 ! ! A21 A(6,9,21) 109.9757 -DE/DX = 0.0 ! ! A22 A(10,9,11) 109.9078 -DE/DX = 0.0 ! ! A23 A(10,9,21) 107.2182 -DE/DX = 0.0 ! ! A24 A(11,9,21) 104.3404 -DE/DX = 0.0 ! ! A25 A(9,11,12) 110.2844 -DE/DX = 0.0 ! ! A26 A(9,11,13) 110.7407 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.0049 -DE/DX = 0.0 ! ! A28 A(12,11,13) 107.8841 -DE/DX = 0.0 ! ! A29 A(12,11,14) 108.8655 -DE/DX = 0.0 ! ! A30 A(13,11,14) 109.0067 -DE/DX = 0.0 ! ! A31 A(5,15,16) 109.5481 -DE/DX = 0.0 ! ! A32 A(5,15,17) 110.6687 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.4254 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.7915 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.527 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.8319 -DE/DX = 0.0 ! ! A37 A(5,19,20) 113.4538 -DE/DX = 0.0 ! ! A38 A(9,21,22) 108.2153 -DE/DX = -0.0001 ! ! A39 A(21,22,23) 101.2332 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 64.3893 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -169.4496 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -54.4036 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -55.6007 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 70.5604 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -174.3936 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) -175.177 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -49.016 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 66.0301 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -167.9859 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) 76.8991 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) -43.822 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 65.2655 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -49.8495 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) -170.5706 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -53.2252 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -168.3402 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) 70.9387 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -61.018 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 179.0291 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 58.4565 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 67.0159 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -52.937 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -173.5096 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -173.1363 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 66.9108 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -53.6619 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -178.6743 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 59.6325 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -60.6897 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 56.3506 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -68.3859 -DE/DX = 0.0 ! ! D33 D(5,6,9,21) 174.4197 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 180.0042 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 55.2677 -DE/DX = 0.0 ! ! D36 D(7,6,9,21) -61.9267 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -63.7519 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 171.5117 -DE/DX = 0.0 ! ! D39 D(8,6,9,21) 54.3173 -DE/DX = 0.0 ! ! D40 D(6,9,11,12) 65.4167 -DE/DX = 0.0 ! ! D41 D(6,9,11,13) -53.9269 -DE/DX = 0.0 ! ! D42 D(6,9,11,14) -174.4892 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) -59.5407 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) -178.8843 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) 60.5534 -DE/DX = 0.0 ! ! D46 D(21,9,11,12) -174.2196 -DE/DX = 0.0 ! ! D47 D(21,9,11,13) 66.4368 -DE/DX = 0.0 ! ! D48 D(21,9,11,14) -54.1255 -DE/DX = 0.0 ! ! D49 D(6,9,21,22) -70.001 -DE/DX = 0.0 ! ! D50 D(10,9,21,22) 49.9734 -DE/DX = 0.0 ! ! D51 D(11,9,21,22) 166.5359 -DE/DX = 0.0 ! ! D52 D(9,21,22,23) 119.6008 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-NODE224\Freq\UwB97XD\Aug-CC-pVTZ\C6H13O4(2)\ROOT\01-Dec-2017\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Freq\\Titel\\0,2\H,-0.6951744882,-0.2281150408,2.1902255758\C,-1.1673 415051,-0.959529557,1.5363702526\H,-0.6183320113,-1.8970670806,1.61671 05132\H,-2.1857935156,-1.1230030165,1.8858116313\C,-1.1706720406,-0.49 33203423,0.0913862627\C,0.2223269082,-0.350574456,-0.5184487564\H,0.12 50140588,0.1854335201,-1.4644557127\H,0.5624155075,-1.3610543113,-0.74 90957274\C,1.3034366117,0.3181516124,0.3258963242\H,1.4175548246,-0.20 38545516,1.2795831795\C,1.0899354305,1.7989877114,0.5702870167\H,0.198 6528724,1.9569942673,1.1737187185\H,0.954801162,2.3300957707,-0.371757 8011\H,1.9477967889,2.2175400773,1.0932930936\C,-2.0469006908,-1.37708 31271,-0.7813489403\H,-1.6646914172,-2.3972114372,-0.7669759404\H,-2.0 511585641,-1.0187791566,-1.8088982666\H,-3.0702564079,-1.3855099991,-0 .407592575\O,-1.820620249,0.8369401706,0.1756389188\O,-1.9552268365,1. 4193967342,-0.975056449\O,2.5601580491,0.2484966919,-0.3468553363\O,2. 9952105492,-1.1104042377,-0.3396474302\H,3.0496709633,-1.2946722423,-1 .2819275513\\Version=EM64L-G09RevD.01\State=2-A\HF=-537.1852694\S2=0.7 54594\S2-1=0.\S2A=0.750014\RMSD=5.567e-09\RMSF=1.344e-05\ZeroPoint=0.1 938957\Thermal=0.2060785\Dipole=-0.1533073,-1.011155,0.0504728\DipoleD eriv=0.0460645,-0.0531135,-0.0620114,-0.0590332,-0.007063,-0.0776474,- 0.0678792,-0.0490926,-0.007597,0.0234955,0.008768,-0.0096316,0.0130668 ,-0.0009277,0.0112066,0.0004046,0.0433619,-0.0832106,0.0348223,0.08355 65,-0.0127741,0.0728525,-0.0450712,0.0192333,0.0050198,-0.0113978,0.05 3726,-0.1066617,-0.0482243,0.0834117,-0.0294589,0.0741036,0.0165226,0. 0302845,0.0169573,0.0434055,0.4693441,-0.0307631,0.0676181,-0.0480166, 0.5650629,-0.0984272,0.0003221,-0.0403009,0.351001,-0.1120654,0.010876 1,0.0278093,-0.0641116,-0.0715996,0.015288,-0.0308794,-0.0544118,-0.04 06708,0.0323205,-0.026552,-0.0031249,-0.034319,0.0419466,0.0779039,-0. 0029044,0.0346225,-0.0512007,0.0637872,0.0290993,-0.0086787,0.008954,- 0.0938291,-0.0554998,-0.0037562,-0.0458689,0.0593358,0.7670217,-0.0856 213,-0.0950464,0.0559463,0.3108316,0.0359826,-0.0887861,0.0842993,0.35 82581,-0.0061895,0.0384641,-0.0247587,-0.0268104,-0.0311864,0.0808976, 0.0137683,0.0351378,-0.1047511,-0.0307671,0.0461099,0.0390484,0.019387 ,-0.0429609,-0.0447237,0.0452092,-0.0651901,0.0397496,-0.0172184,0.037 7163,0.0839527,0.0361203,0.045946,0.0117107,0.0864287,-0.0032464,0.028 9393,0.077924,0.014376,-0.0270444,0.0076508,0.0166544,0.0189767,-0.019 836,0.0866414,-0.0653362,-0.0428298,-0.0923299,-0.0909492,-0.0537042,0 .0163412,-0.0327594,-0.0789693,-0.0392219,0.0409277,-0.0362284,-0.0421 541,-0.0850439,-0.0098477,-0.0189604,-0.0049554,-0.0452755,-0.0199591, -0.041518,0.0405903,0.0786207,-0.0000618,0.0485911,-0.0857932,0.002936 2,-0.0075642,0.0025311,0.0879619,0.0647439,-0.0203798,0.0103873,-0.005 7031,0.0601729,0.0627405,-0.0108326,0.0094475,-0.0719686,-0.1124316,-0 .039258,0.03405,-0.0024323,0.0671735,-0.0215618,0.0740284,-0.0050282,0 .0320082,-0.2519757,0.0364454,-0.0157676,0.0332428,-0.3240247,0.110577 7,-0.0399501,0.0816822,-0.3865252,-0.2015478,0.0358649,-0.0046621,0.02 83217,-0.2222637,-0.0745169,0.0072541,-0.0358918,0.0301516,-0.5818375, -0.0359454,0.0457108,-0.1544427,-0.1059622,0.0271498,0.0873106,0.03950 47,-0.3056662,-0.4808811,0.0525983,0.0938387,0.1360807,-0.3718923,-0.1 008525,0.1097187,-0.0965734,-0.1354537,0.36052,0.0018457,-0.0462719,0. 0276656,0.2233014,0.0198179,-0.063116,0.0319973,0.1684333\Polar=97.793 8971,-1.8545919,96.230204,0.3951053,-0.6895893,87.3199607\PG=C01 [X(C6 H13O4)]\NImag=0\\0.10479144,0.08905514,0.18297785,0.07613339,0.1177336 6,0.15603436,-0.09858524,-0.08081346,-0.06866294,0.59240885,-0.0810811 2,-0.17161223,-0.10673969,-0.00005260,0.57878259,-0.06961482,-0.109718 41,-0.14319292,0.00153523,0.03296724,0.49603316,0.00757834,-0.01335193 ,0.00222869,-0.11535119,0.11876081,-0.00974152,0.12142375,0.01109295,- 0.01701504,0.00263646,0.11771412,-0.24680387,0.01729730,-0.12935567,0. 26679594,0.01121212,-0.01603317,0.00173177,-0.00857501,0.01501918,-0.0 4870606,0.00994496,-0.01913487,0.05200862,-0.01154957,-0.00067020,0.00 415959,-0.28627961,-0.03804035,0.07948331,-0.01333338,-0.00355988,0.00 414600,0.30812387,-0.02058303,-0.00291868,0.00796386,-0.03736480,-0.05 358598,0.01172588,0.02648768,0.00591786,-0.00937137,0.04165338,0.05267 938,-0.01849306,-0.00159526,0.00651333,0.07633932,0.01189712,-0.073421 84,-0.00309644,-0.00099654,-0.00003690,-0.08596093,-0.01463010,0.08201 195,-0.00137295,0.00636645,-0.01512024,-0.08103348,-0.00371621,-0.0006 7343,-0.00152995,0.00453277,-0.01631416,-0.00021506,-0.01058075,0.0322 0009,0.46577168,0.00159767,0.00759279,-0.02346896,-0.00500518,-0.08322 323,0.03143762,-0.00078478,-0.00949212,0.02653042,0.00034954,-0.003221 71,0.00389999,0.04611455,0.39648471,-0.00037289,0.00723389,-0.01797944 ,0.00792538,0.02317437,-0.18860132,0.00052043,-0.00201083,0.00111320,- 0.00056147,0.00390239,-0.01160773,-0.00510639,-0.00452166,0.55704999,0 .00013746,0.00001994,-0.00056783,0.00143473,-0.00235413,0.00465150,0.0 0001624,0.00025517,0.00000098,0.00098398,0.00076716,-0.00214092,-0.157 26298,-0.01968465,0.02858986,0.48307921,0.00081252,0.00011763,-0.00021 969,-0.01252091,0.00032355,0.00504838,-0.00031571,0.00031026,0.0000018 6,-0.00012333,-0.00016130,0.00293663,-0.01680588,-0.07615432,0.0074664 3,-0.03213525,0.58873507,0.00003438,-0.00079330,0.00075434,0.03026000, 0.00467656,-0.01431861,0.00025482,-0.00032868,0.00115757,-0.00041096,0 .00115853,-0.00534125,0.03539686,0.00752008,-0.09995860,0.00990400,-0. 02947465,0.54794023,0.00004988,0.00012620,0.00007442,-0.00597008,0.000 23613,0.00103879,0.00002713,0.00003355,-0.00031002,-0.00001779,-0.0003 7216,0.00185342,0.00184458,-0.01717450,0.02784276,-0.04911066,0.011542 66,-0.02142511,0.05679936,-0.00015128,0.00003016,0.00017808,-0.0002495 2,0.00010020,-0.00020180,-0.00003423,0.00020365,-0.00028956,0.00001219 ,0.00027656,0.00018753,0.00143358,-0.00168698,0.00123618,0.00883518,-0 .11403312,0.11395873,-0.00912185,0.12142367,-0.00016462,0.00003536,0.0 0010131,0.00285088,-0.00004820,0.00044095,-0.00015180,-0.00003960,0.00 016940,0.00000742,0.00029488,-0.00075366,0.00117715,0.00659640,-0.0152 9388,-0.02068954,0.11152461,-0.24186399,0.02321735,-0.12297895,0.26530 894,-0.00004677,-0.00007278,-0.00014301,0.00055125,-0.00006095,-0.0003 8433,0.00014363,-0.00030661,0.00039925,0.00005296,-0.00024451,-0.00016 488,-0.01030190,0.02760054,0.00448292,-0.07075093,0.07633011,0.0180040 8,-0.00121614,0.00085170,0.00011744,0.08528668,-0.00013027,0.00003808, 0.00012396,0.00022654,0.00004304,0.00010812,-0.00008651,0.00014255,-0. 00016812,0.00003904,0.00010361,-0.00011564,-0.00089400,-0.00003483,0.0 0078387,0.07742215,-0.27408651,-0.05000091,0.00464024,-0.01337543,-0.0 0401625,-0.08151274,0.29915817,0.00010430,0.00004758,0.00012878,-0.000 30821,-0.00031709,0.00004816,0.00015021,0.00034260,-0.00047128,-0.0001 3104,0.00029615,0.00013244,0.00618604,-0.01387244,-0.00414454,0.016668 71,-0.04975554,-0.05892070,-0.00947330,0.02577368,0.00749519,-0.018914 92,0.05717248,0.06141403,-0.00083922,-0.00095304,0.00041775,-0.0004845 9,0.00024510,0.00033011,0.00028411,0.00015262,0.00027137,0.00017556,0. 00016639,-0.00109262,-0.02137898,-0.01046441,-0.00914763,-0.11389756,- 0.02795302,-0.05002247,-0.00397089,-0.00195558,-0.00209434,0.00752544, 0.00358342,0.00623264,0.44059384,-0.00041114,0.00060821,-0.00005413,0. 00025103,-0.00047515,0.00007581,-0.00032424,-0.00040796,-0.00004566,0. 00040097,0.00019990,-0.00014575,-0.00125580,-0.00047972,0.00378485,-0. 02342490,-0.10373580,-0.02998624,0.01072144,0.00775437,0.00992321,-0.0 2313164,-0.01540524,-0.02077001,0.00516662,0.56109812,0.00105434,-0.00 071092,-0.00116898,0.00089185,0.00076564,0.00157700,0.00029588,0.00051 474,0.00020554,-0.00054749,-0.00006394,-0.00106314,0.00645352,0.010007 86,0.01500189,-0.03979234,-0.02536042,-0.12987242,-0.02200704,-0.01518 265,-0.01993839,-0.00531345,-0.00301294,-0.00525472,0.02465655,-0.0598 1095,0.57036698,-0.00173377,0.00002458,0.00093182,-0.00153632,-0.00031 796,0.00032616,-0.00018064,-0.00037108,0.00010856,0.00020611,0.0000163 9,0.00012967,0.00091182,0.00077512,-0.00078902,-0.00183422,0.01090554, -0.02132641,-0.00295245,-0.00262766,-0.00254237,0.00069410,-0.00028308 ,0.00050990,-0.05238914,0.01838770,-0.03602805,0.06906324,-0.00008009, -0.00028015,-0.00014969,-0.00097354,0.00052908,0.00068792,-0.00011325, -0.00021590,0.00016739,-0.00015495,-0.00025039,-0.00027495,0.00047324, 0.00023009,0.00036862,-0.00318067,0.00733027,-0.01371511,-0.00231338,- 0.00085564,-0.00199102,0.00061531,0.00059563,0.00023214,0.01293187,-0. 10978058,0.10659293,-0.01236621,0.11971123,0.00090791,0.00069047,0.000 34637,0.00125308,0.00007203,-0.00049161,-0.00021752,-0.00035713,-0.000 08501,0.00041364,0.00009366,0.00050764,0.00048346,0.00019284,-0.001310 85,-0.00527952,0.00901103,-0.01635262,-0.00197774,-0.00206074,-0.00109 504,0.00035812,-0.00014908,0.00031967,-0.03294087,0.10306272,-0.239019 54,0.02370202,-0.11409063,0.26573493,-0.00014358,-0.00039776,0.0003246 8,-0.00023289,0.00000669,-0.00015930,0.00007223,0.00015561,-0.00002401 ,0.00000129,0.00005283,0.00012582,0.00120116,-0.00009101,-0.00048576,0 .00797439,-0.02510840,-0.00485636,0.00055721,0.00019264,0.00054284,-0. 00422804,-0.00314736,-0.00336932,-0.07942391,0.00533144,-0.00071792,-0 .00002496,0.00394342,0.00011091,0.59480428,-0.00006218,0.00019743,0.00 001455,0.00014228,-0.00043242,0.00013350,-0.00013812,-0.00005453,-0.00 008981,0.00002754,0.00008343,0.00001714,-0.00007897,0.00049445,0.00057 611,-0.00075725,-0.01599184,-0.00394061,0.00108465,0.00157527,0.000839 13,-0.00112438,0.00005969,-0.00045373,0.01376354,-0.19862386,-0.013634 76,0.00261008,-0.01711452,-0.00390153,0.00986477,0.48730598,-0.0000780 2,0.00026421,-0.00002913,0.00001981,0.00015072,-0.00007719,-0.00001926 ,-0.00022080,-0.00003137,0.00008974,-0.00004580,0.00006681,0.00055017, 0.00067541,0.00019171,0.00186613,-0.01919882,-0.00364782,0.00053808,-0 .00109700,0.00067264,-0.00228546,-0.00200035,-0.00141249,-0.00159149,- 0.00733067,-0.08380904,-0.00525740,0.02734061,0.00740340,0.00388172,-0 .01297475,0.57999826,0.00023004,0.00008716,-0.00010638,-0.00005503,-0. 00004601,0.00019525,-0.00006046,-0.00002444,-0.00005195,-0.00002682,-0 .00005502,-0.00004211,0.00020793,-0.00052208,0.00028192,0.00009427,0.0 0029565,0.00001055,0.00002157,0.00000998,-0.00005393,-0.00000235,0.000 11137,-0.00001122,-0.00398569,-0.00097046,0.00100595,0.00006272,0.0002 2699,-0.00027221,-0.22999526,0.03221196,0.12703438,0.25039316,-0.00003 949,-0.00039280,0.00055931,-0.00027913,-0.00026331,-0.00027993,0.00008 354,0.00017363,0.00006135,0.00007294,0.00014440,0.00007204,-0.00047995 ,-0.00099644,-0.00093685,-0.00053181,0.00080172,0.00002111,-0.00005613 ,-0.00010123,0.00004308,0.00021970,0.00017234,0.00033089,0.02781270,0. 00008782,-0.01864060,-0.00007035,0.00123883,0.00084581,0.02983362,-0.0 5326035,-0.02142026,-0.03419904,0.05785753,0.00000175,0.00009143,0.000 04028,-0.00003899,0.00025831,0.00011702,0.00002245,0.00007957,-0.00005 869,-0.00000433,-0.00002160,0.00000258,-0.00002223,-0.00156734,-0.0001 4354,-0.00011021,0.00004401,-0.00016391,0.00012092,-0.00006640,0.00002 975,-0.00006685,0.00005016,0.00007874,0.00294763,0.00122046,-0.0043590 1,-0.00016629,-0.00024110,0.00034522,0.12507548,-0.02262460,-0.1307977 9,-0.13693972,0.02420060,0.13870795,0.00004547,0.00015036,-0.00015372, 0.00008356,0.00001857,0.00012876,-0.00008363,-0.00005000,-0.00007410,- 0.00000453,-0.00003405,-0.00000907,0.00017351,-0.00053872,0.00023485,- 0.00004473,-0.00071688,0.00081240,0.00022822,-0.00013221,-0.00000849,- 0.00006162,0.00006479,-0.00004876,-0.00227962,0.00270384,-0.00403660,0 .00058660,0.00054697,0.00035417,-0.05155487,0.01481707,-0.03008501,0.0 0399098,-0.01388208,0.02326733,0.05038656,0.00009422,-0.00007956,-0.00 010148,0.00007366,0.00001585,0.00002189,0.00002279,0.00010638,-0.00000 409,-0.00006469,0.00000878,-0.00006975,0.00002452,-0.00025068,0.000044 72,0.00051377,0.00162995,0.00147030,-0.00055265,-0.00023772,-0.0009895 2,0.00020230,0.00043852,-0.00026251,0.00374144,-0.01840684,0.03189261, 0.00130303,-0.00565090,-0.00217597,0.01463354,-0.10886198,0.10940630,- 0.00116621,0.00213906,-0.00505232,-0.01727496,0.12104833,-0.00005828,- 0.00006328,0.00010808,-0.00004684,-0.00012374,-0.00010615,0.00000695,0 .00002286,0.00003658,0.00001677,0.00005793,0.00002629,-0.00017518,0.00 026715,-0.00020167,0.00012832,-0.00040663,0.00144033,0.00033315,0.0004 1036,0.00006356,0.00008357,0.00001510,0.00009048,0.00081175,-0.0030289 6,0.00521934,0.00043623,-0.00147614,0.00080634,-0.02941998,0.11194052, -0.25132554,-0.00356613,0.00803457,-0.01479905,0.03206308,-0.12192646, 0.26961794,-0.00005355,0.00002883,-0.00011815,0.00005586,-0.00003346,0 .00003769,-0.00000677,-0.00005283,0.00000211,-0.00002045,-0.00000924,- 0.00000243,0.00006599,0.00070041,0.00004925,0.00022304,0.00085919,0.00 074777,-0.00003701,0.00008898,0.00010386,0.00010984,0.00024719,0.00006 973,0.00374075,0.00265859,0.00344281,0.00028932,-0.00064396,0.00011281 ,-0.21758765,-0.08222250,-0.10492208,-0.01810516,-0.00972719,-0.013665 74,-0.00202262,-0.00046627,-0.00004250,0.23307713,0.00000825,0.0000138 7,-0.00000397,-0.00008190,0.00003637,-0.00001934,-0.00000248,0.0000181 3,-0.00005294,-0.00001899,-0.00001997,0.00006839,0.00078231,-0.0002610 6,-0.00021199,0.00338523,-0.00583005,-0.00010052,0.00011317,0.00003498 ,-0.00003322,-0.00146148,-0.00096022,-0.00122529,-0.02862007,-0.013501 65,-0.01737916,-0.00022288,0.00093011,0.00057634,-0.07907993,-0.086077 13,-0.04721987,0.00403559,0.00131180,0.00355909,0.01354136,0.00637491, 0.00644822,0.08845743,0.09464665,0.00003803,-0.00001208,0.00009195,-0. 00005962,-0.00001881,-0.00007165,0.00001088,0.00003865,0.00000927,-0.0 0000386,0.00001033,0.00002820,0.00000980,-0.00029948,-0.00032392,0.000 40655,-0.00137018,0.00058842,0.00023744,0.00023961,0.00043165,-0.00039 672,-0.00034587,0.00015478,-0.00318920,-0.00173285,-0.00391553,0.00056 195,-0.00003170,0.00037071,-0.10381634,-0.04806783,-0.11157905,0.01424 828,0.00847680,0.01003071,-0.02190474,-0.01178752,-0.01175778,0.113903 49,0.05428522,0.11554823,0.00040410,0.00020126,0.00090517,-0.00073610, -0.00110839,-0.00340390,-0.00029130,-0.00021215,0.00003902,0.00094327, 0.00015035,0.00165318,-0.11933898,-0.04048079,-0.04216575,-0.02808142, -0.02005880,-0.01884044,0.00117232,0.00002301,-0.00041470,0.00036856,- 0.00146367,-0.00110853,-0.00118204,0.00036379,0.00439564,0.00007213,0. 00012102,-0.00021935,-0.00013943,0.00023384,-0.00012574,-0.00004403,-0 .00007217,-0.00012515,-0.00005879,-0.00009294,0.00008060,0.00004116,-0 .00021360,-0.00004225,0.55549517,0.00041864,-0.00072855,0.00365151,0.0 0468612,0.00956138,0.00350369,0.00013230,-0.00008184,0.00005614,0.0002 2403,0.00007349,0.00009515,-0.03940560,-0.10420270,-0.02981723,-0.0082 5821,-0.00024422,-0.00130254,0.00032499,-0.00047761,-0.00085816,0.0006 3918,-0.00004681,-0.00040252,0.00018074,0.00036398,-0.00005863,-0.0001 4950,0.00001690,-0.00007581,-0.00004939,-0.00001807,0.00002675,0.00016 629,-0.00006349,0.00014020,0.00010705,0.00004258,-0.00007189,-0.000039 17,0.00005835,0.00000096,-0.03890963,0.54924498,-0.00068016,0.00164071 ,-0.00559754,-0.01988581,-0.02060970,-0.02659494,0.00010968,-0.0004284 7,0.00101522,-0.00100088,-0.00091840,0.00142399,-0.04017130,-0.0338382 2,-0.11873960,0.00649462,0.00727916,0.00870395,0.00082977,0.00055840,0 .00041995,-0.00019632,0.00027367,0.00070641,0.00121267,-0.00016347,-0. 00242266,0.00021714,-0.00010761,0.00019146,0.00014913,-0.00012197,0.00 003666,-0.00007173,0.00014454,-0.00003115,-0.00004383,-0.00000208,0.00 004598,0.00001781,0.00010717,0.00003956,-0.03779119,-0.03957466,0.5581 8933,-0.00007952,-0.00005905,0.00026236,0.00050182,0.00016775,0.000395 25,0.00010862,0.00001789,-0.00021948,-0.00004270,0.00021069,-0.0000592 0,0.00547899,-0.01675144,0.00179980,0.00019234,-0.00015227,0.00037230, -0.00005303,-0.00011604,-0.00014355,-0.00098020,-0.00059325,-0.0001228 1,-0.00003051,0.00014118,-0.00010473,0.00000042,-0.00000745,-0.0000042 5,0.00003543,0.00002900,0.00005840,0.00002805,0.00000142,0.00001313,0. 00000734,0.00000716,-0.00000928,0.00000407,0.00003085,0.00000176,-0.08 133788,0.09098791,-0.00190417,0.08593262,-0.00019512,0.00025413,0.0001 1502,0.00063538,0.00057292,0.00077119,-0.00024003,0.00044884,-0.000457 53,-0.00008507,-0.00004496,-0.00010139,0.00885019,-0.01697638,0.002711 91,0.00095928,-0.00005077,0.00007622,0.00011431,0.00011279,-0.00016024 ,-0.00087488,0.00055372,0.00024126,-0.00029060,0.00044225,-0.00009474, -0.00004429,-0.00001885,-0.00002451,0.00016513,0.00000865,0.00007308,0 .00003154,0.00001493,0.00008398,0.00004413,0.00002371,-0.00003413,-0.0 0004228,0.00008307,0.00001245,0.08830174,-0.28302804,0.00353674,-0.097 28593,0.30693661,0.00007017,0.00023481,0.00026297,0.00039542,0.0002018 6,0.00040961,-0.00045840,-0.00008452,-0.00053356,0.00013023,-0.0000488 7,-0.00007195,0.00766914,-0.01733142,-0.00041191,0.00058093,0.00041888 ,0.00000498,-0.00000414,0.00010526,0.00004531,0.00006199,0.00014385,0. 00033943,-0.00000766,0.00002197,-0.00004611,-0.00004258,0.00000412,-0. 00003730,-0.00001119,0.00000268,0.00000993,0.00004298,-0.00001089,0.00 002782,0.00002229,0.00001622,-0.00002210,-0.00000874,0.00001325,0.0000 0175,-0.00233142,0.00514016,-0.04627329,0.00369792,-0.00310925,0.04734 566,0.00038056,0.00019589,-0.00128644,-0.00195776,-0.00308529,-0.00148 457,0.00007503,-0.00012750,0.00032720,0.00024307,0.00000236,-0.0002745 5,-0.00117572,0.00812837,-0.01880043,0.00086871,0.00073667,-0.00065921 ,-0.00046837,-0.00064823,0.00001411,-0.00006956,0.00023279,0.00000868, -0.00004855,-0.00006916,0.00005271,0.00014414,0.00003643,0.00008627,0. 00009616,-0.00000953,0.00002350,-0.00001622,0.00003603,0.00000991,-0.0 0000951,-0.00001648,-0.00000119,-0.00000110,0.00004146,0.00001110,-0.0 4916500,-0.00107329,0.00183014,-0.00089367,0.00298502,-0.01132058,0.05 021283,-0.00030589,0.00046209,-0.00115179,-0.00192012,-0.00259981,-0.0 0175897,-0.00023745,0.00014017,-0.00013625,-0.00005121,-0.00016658,0.0 0010444,-0.00028837,0.00664452,-0.02002145,0.00086519,0.00073510,-0.00 024183,-0.00032051,-0.00000773,0.00019719,0.00010567,-0.00006059,0.000 26682,0.00008248,-0.00008869,-0.00002314,0.00006880,0.00000192,0.00001 918,0.00000404,0.00001314,-0.00000435,-0.00001767,0.00001142,-0.000046 74,-0.00003156,-0.00001556,0.00001828,0.00002404,-0.00001085,0.0000068 3,-0.00001108,-0.07717707,0.08832214,-0.00123689,-0.00844857,0.0285189 7,0.00236280,0.08108462,-0.00019170,0.00053148,-0.00107632,-0.00234572 ,-0.00346440,-0.00124959,-0.00001373,0.00013023,0.00017048,-0.00011105 ,-0.00005017,0.00042583,0.00079820,0.00676758,-0.01922077,0.00129739,0 .00040534,0.00075108,-0.00054066,-0.00020811,0.00053529,-0.00014558,-0 .00007375,-0.00008158,-0.00003803,-0.00020916,0.00005296,0.00016316,0. 00002167,0.00016634,0.00005928,-0.00000387,0.00001477,-0.00001891,0.00 004246,-0.00001737,-0.00003066,-0.00002464,0.00001166,0.00000869,0.000 01431,0.00000712,0.00046087,0.08499418,-0.28944669,0.00012846,-0.00088 186,0.00200703,0.00153747,-0.09318232,0.31431682,0.00049746,0.00003394 ,-0.00006130,0.00034225,0.00025621,0.00108497,0.00009048,-0.00010703,0 .00005688,0.00040172,0.00016814,-0.00097607,-0.01887057,0.00086652,0.0 0761183,-0.00184991,-0.00245788,-0.00351266,0.00007017,0.00000875,0.00 003844,0.00055430,-0.00016096,-0.00019698,0.00036840,0.00020401,0.0013 2837,-0.00007850,0.00000720,-0.00013290,-0.00016193,0.00003822,-0.0000 7954,0.00001853,-0.00002178,-0.00002540,-0.00000249,0.,0.00000992,-0.0 0000498,-0.00010480,-0.00003210,-0.28316941,-0.00109162,0.08750288,-0. 00867462,-0.00087508,0.00317629,0.00167684,0.00018069,-0.00090904,0.30 801960,0.00006984,-0.00008749,0.00011053,0.00050860,-0.00003181,0.0009 4156,0.00013321,0.00005415,-0.00001141,0.00026870,0.00038836,-0.000121 77,-0.01970633,-0.00248122,0.00687758,-0.00181685,-0.00246732,-0.00310 988,0.00023800,0.00010787,-0.00013354,-0.00009434,0.00037747,0.0000609 2,-0.00037386,0.00064061,0.00081969,-0.00002881,-0.00001177,-0.0000978 8,0.00006357,0.00009084,0.00004591,-0.00001849,-0.00001192,-0.00003115 ,-0.00001382,-0.00002019,0.00002179,0.00000778,-0.00002020,-0.00000305 ,0.00131010,-0.04702047,-0.00003801,0.02845569,0.00196084,-0.01115346, -0.01074568,-0.00049111,0.00307007,0.00252020,0.04777166,0.00028437,0. 00004236,0.00010371,-0.00113481,0.00010669,0.00129465,-0.00004184,-0.0 0002605,-0.00008645,0.00010339,-0.00012801,-0.00060269,-0.01857976,0.0 0078092,0.00571518,-0.00169265,-0.00197772,-0.00187454,-0.00027111,-0. 00031067,0.00010683,-0.00005188,-0.00002393,-0.00027355,-0.00045035,-0 .00018378,0.00100625,0.00007460,0.00008908,0.00002725,0.00001766,0.000 02909,-0.00002388,-0.00001072,-0.00001817,0.00000284,-0.00000915,-0.00 001050,-0.00000214,0.00000054,-0.00001330,-0.00000627,0.09016691,-0.00 002381,-0.08253933,-0.00163104,0.00006660,-0.00070780,0.02864955,-0.00 167909,-0.00854680,-0.09503724,0.00201627,0.08577286,0.00021457,0.0001 6072,0.00067326,-0.00165523,0.00560048,-0.00391646,0.00039244,-0.00019 451,0.00020682,0.00039802,-0.00045639,0.00015621,-0.05622910,0.0224602 9,0.02892076,-0.02038525,0.03717322,0.00439549,0.00197415,0.00015734,- 0.00070638,-0.00685171,-0.00096802,0.00226866,0.00156448,-0.00008773,0 .00000086,0.00004291,0.00010372,0.00004104,-0.00190866,-0.00155249,-0. 00275474,-0.00320362,-0.00066276,0.00047498,0.00013909,-0.00021760,0.0 0004275,-0.00078664,0.00008038,0.00057173,0.00595814,-0.00719420,0.002 54049,-0.00034977,-0.00185737,-0.00180008,0.00042720,0.00094992,-0.000 67604,0.00127189,-0.00045008,0.00016334,0.09561156,-0.00040214,0.00062 768,-0.00129568,0.00998161,-0.02196824,0.00950212,-0.00049290,-0.00011 079,0.00100569,0.00010547,0.00064128,-0.00113415,0.02241012,-0.0833406 0,-0.04609729,0.01555953,-0.01389072,-0.00619739,-0.00002841,-0.000333 54,0.00180482,0.00234658,0.00132965,0.00027634,-0.00094442,-0.00028013 ,-0.00031242,-0.00002322,0.00005889,-0.00002318,-0.00038944,-0.0002660 0,-0.00057250,-0.00137466,-0.00014481,0.00021622,0.00022933,0.00000423 ,-0.00010591,-0.00030288,0.00030302,0.00023139,0.01258225,-0.04660899, -0.00594570,-0.00423225,-0.00365722,-0.00440406,0.00116222,0.00150852, 0.00085421,0.00129770,0.00202061,0.00134710,-0.09391054,0.28450162,-0. 00029386,0.00032326,0.00200965,-0.01833310,0.03967245,-0.00588648,-0.0 0000231,0.00279440,-0.00639288,-0.00029825,-0.00009205,0.00135638,0.02 202692,-0.02957548,-0.09017900,0.00593191,-0.01456594,-0.00055895,-0.0 0105216,0.00046445,-0.00084769,0.00283201,0.00093506,-0.00164209,-0.00 014175,-0.00053179,-0.00029823,0.00020372,0.00000791,0.00015176,-0.000 12393,-0.00040192,-0.00154155,-0.00173471,-0.00011665,0.00084664,0.000 16031,-0.00010567,0.00010145,-0.00060998,0.00022522,0.00039370,0.00880 626,-0.02032901,0.00015806,-0.00247385,-0.00166879,-0.00257842,0.00056 402,0.00114182,-0.00032849,-0.00032079,0.00027797,0.00066276,0.0009273 7,-0.11709721,0.49255943,-0.00010432,-0.00003008,0.00027339,-0.0014672 1,0.00431556,0.00044759,0.00052279,0.00033316,-0.00115406,0.00025636,0 .00017973,-0.00033097,-0.00693538,0.00673226,-0.02255903,-0.00115308,0 .00141924,0.00028856,-0.00055649,0.00119815,-0.00174718,0.00051384,0.0 0015741,-0.00085857,0.00028398,0.00075367,-0.00037351,-0.00022061,-0.0 0014076,-0.00015956,-0.00052590,-0.00025996,0.00027273,-0.00025777,-0. 00017236,-0.00029285,-0.00002317,0.00006122,-0.00020172,0.00009584,0.0 0006242,-0.00018690,0.00160074,-0.00207510,-0.00078537,0.00008018,-0.0 0021086,0.00004556,-0.00035980,-0.00031448,0.00057497,0.00026249,0.000 34167,-0.00008178,-0.01620007,0.03610368,-0.01596697,0.02421486,0.0001 9640,0.00044833,0.00008300,0.00536897,-0.00911254,-0.00188608,-0.00031 305,-0.00031454,0.00297943,-0.00026630,-0.00008704,-0.00009366,0.00388 951,-0.02667218,0.04798471,-0.00046417,0.00245037,0.00124727,0.0002489 6,-0.00055185,0.00000895,-0.00093941,0.00018051,0.00040469,0.00016368, -0.00112464,0.00012664,-0.00001599,0.00013090,0.00003368,-0.00014424,- 0.00015107,-0.00059767,-0.00004037,0.00001229,0.00049191,0.00018699,0. 00006079,-0.00013752,-0.00027187,0.00017100,0.00002852,0.00017535,0.00 019379,-0.00056733,0.00033778,0.00080234,0.00128317,-0.00017780,-0.001 53423,0.00127701,-0.00053355,-0.00051684,0.00009310,0.04079341,-0.1207 3287,0.13825522,-0.04832966,0.15592926,0.00031017,-0.00046330,0.000234 46,-0.00205944,0.00268118,0.00344387,0.00037413,0.00005405,-0.00111780 ,0.00020239,-0.00021743,-0.00010729,-0.01557796,0.03095474,-0.00941920 ,0.00313173,-0.00194615,-0.00015690,-0.00005472,-0.00128418,0.00154049 ,0.00075026,-0.00061311,0.00074097,-0.00053326,0.00037920,-0.00018842, 0.00013287,0.00000040,0.00013526,0.00003669,0.00001715,0.00097394,0.00 006391,-0.00001763,-0.00086192,-0.00019709,0.00003132,0.00001033,0.000 41609,-0.00009125,-0.00015383,0.00035478,-0.00501855,0.00031775,-0.000 07355,-0.00115751,0.00027946,0.00065047,-0.00036300,0.00145477,0.00063 166,0.00053085,0.00009362,-0.03153723,0.16785863,-0.38844911,0.0428435 9,-0.19106222,0.39128666,0.00015842,-0.00012422,-0.00009260,-0.0001417 3,0.00038152,-0.00034910,0.00006557,0.00003207,0.00004205,-0.00025048, -0.00018822,0.00020435,-0.00132203,-0.00465104,-0.00823752,-0.04926657 ,-0.00200199,0.02177739,0.00222367,0.00144911,0.00074977,0.00138792,0. 00087365,0.00149449,-0.16401538,-0.04575277,0.06680300,-0.01341574,0.0 0170025,0.01496531,-0.01061739,0.01294271,0.00936444,0.00026364,-0.000 32884,-0.00081098,0.00064609,-0.00089297,-0.00040309,0.00054954,-0.000 61418,-0.00057284,-0.00261384,0.00038168,0.00166202,0.00007396,-0.0000 8975,0.00005324,0.00006151,0.00006305,0.00000541,-0.00075850,-0.000702 33,-0.00046762,0.00006550,0.00015972,0.00000239,-0.00005561,0.00027838 ,-0.00004440,0.29496156,0.00009463,-0.00022528,-0.00012993,-0.00023047 ,0.00023900,-0.00027454,0.00012637,0.00010589,0.00000101,-0.00012587,- 0.00009389,-0.00006021,-0.00154806,-0.00264054,-0.00264506,-0.01376710 ,0.00384617,0.00976064,0.00029855,0.00037383,-0.00001599,0.00062042,-0 .00125088,0.00070578,-0.00482849,-0.08218558,0.00442742,-0.01521494,0. 00080110,0.00808919,0.03616209,-0.01383709,-0.02146555,0.00129192,-0.0 0626987,-0.00085423,0.00053491,0.00128674,-0.00010279,0.00113857,0.001 73344,-0.00019279,-0.00107670,0.00018543,0.00053316,0.00004106,-0.0000 2388,0.00004224,0.00001213,0.00002250,-0.00001565,-0.00027221,-0.00028 363,-0.00022517,0.00031758,-0.00002274,0.00000592,-0.00007414,0.000248 57,-0.00016009,-0.04918966,0.37084334,-0.00019724,0.00060491,0.0005983 2,0.00012554,-0.00034569,-0.00070946,-0.00014982,-0.00031438,-0.000105 02,0.00032001,0.00011478,0.00052484,-0.00153081,-0.00134306,-0.0014564 5,-0.00793489,-0.00054898,0.01086288,0.00097210,0.00053122,0.00267237, 0.00062301,0.00014497,0.00033733,0.06355378,0.03496012,-0.10010358,0.0 4089955,-0.00153197,-0.02031134,0.00598122,-0.00665631,-0.00266474,-0. 00065108,0.00053147,0.00054076,-0.00071692,0.00026409,0.00059003,0.000 37690,0.00032384,-0.00001974,-0.00030946,-0.00007895,0.00037755,-0.000 00192,-0.00002372,-0.00005586,0.00006064,0.00001372,0.00005602,-0.0001 4237,-0.00007678,-0.00011707,0.00015124,-0.00006806,0.00030201,-0.0000 3029,-0.00000236,-0.00002404,-0.12878926,-0.00287247,0.15470013,0.0000 2112,0.00004738,-0.00003072,-0.00005243,-0.00011099,0.00006171,0.00004 087,0.00006117,-0.00008738,-0.00008202,0.00001769,0.00006955,0.0019394 8,0.00113697,-0.00016158,-0.00185424,-0.00094386,-0.00128186,-0.000429 91,0.00055791,0.00009090,-0.00133690,0.00255871,0.00047514,-0.01038551 ,0.04319623,-0.00440356,0.00224145,-0.00080505,-0.00103423,-0.00671867 ,-0.00159465,0.00326730,0.00051542,0.00205355,0.00031742,-0.00015234,- 0.00007687,-0.00008947,0.00035568,0.00010439,0.00029060,0.00007844,-0. 00001365,0.00000410,0.00004933,0.00007209,0.00001404,0.00004026,0.0000 0736,0.00001569,-0.00008531,0.00004609,0.00002359,-0.00083614,0.000404 30,0.00010170,-0.00006009,-0.00008310,0.00019553,-0.05407232,0.0436447 6,0.01275083,0.07590751,-0.00002187,0.00001763,0.00017371,-0.00000494, -0.00011305,-0.00010001,0.00000952,0.00004697,-0.00004809,0.00003531,0 .00003988,0.00005375,-0.00016095,0.00075287,0.00000039,-0.00219840,-0. 00062879,-0.00066102,0.00010181,-0.00017581,-0.00002752,0.00032569,0.0 0195598,0.00078221,0.00987178,-0.02066580,0.00001482,-0.00212583,0.002 78242,0.00016664,0.00633663,0.00468423,-0.00277027,-0.00022380,-0.0019 0342,-0.00006295,-0.00033380,0.00036195,0.00014092,-0.00043006,0.00078 297,0.00049275,0.00026206,-0.00009927,-0.00007498,0.00002234,0.0000686 9,-0.00002640,0.00002155,-0.00003990,0.00001219,0.00004658,0.00005920, 0.00005656,-0.00030745,0.00041647,0.00037942,-0.00000703,0.00015859,-0 .00008558,0.07390736,-0.24644632,0.01795440,-0.10366321,0.30134793,-0. 00002066,-0.00007716,0.00002836,-0.00013559,0.00001898,0.00005664,-0.0 0003851,0.00001763,0.00002496,-0.00000588,-0.00002126,-0.00001459,0.00 008182,0.00013348,0.00019733,-0.00131016,0.00113207,0.00067596,0.00019 321,-0.00017670,-0.00016866,0.00014117,0.00068536,0.00007484,-0.001048 98,-0.03015021,-0.00041441,-0.00180549,-0.00174384,0.00159435,0.007384 17,-0.00060080,-0.00311259,0.00072664,-0.00219988,0.00038457,0.0002152 0,-0.00053791,0.00010631,0.00003304,0.00076375,0.00018346,0.00010522,0 .00000082,-0.00005548,0.00000462,0.00001776,-0.00001693,0.00000842,-0. 00002393,0.00000487,0.00003245,0.00002490,0.00002242,0.00001090,0.0000 8603,0.00019826,-0.00000110,0.00007305,-0.00007486,0.02631199,-0.00308 282,-0.05597718,-0.03949029,0.07875455,0.57773037,-0.00000038,-0.00002 534,-0.00004119,0.00016056,0.00001864,0.00001109,-0.00000388,-0.000019 40,0.00005285,0.00003619,0.00001538,-0.00008835,-0.00062802,-0.0003136 5,0.00012769,0.00048720,0.00121938,0.00007690,-0.00018545,0.00021807,- 0.00019325,-0.00134237,-0.00091743,0.00037516,-0.00022497,0.00514734,0 .00294320,0.00005140,0.00007290,-0.00055061,-0.00147901,0.00003435,0.0 0023238,-0.00007391,0.00040958,0.00001773,0.00001050,0.00014397,0.0000 0058,0.00001773,-0.00022254,-0.00008702,0.00002417,0.00001044,-0.00003 970,-0.00005129,-0.00006754,0.00002459,-0.00006107,0.00002119,-0.00002 846,0.00008210,-0.00001286,-0.00002401,0.00034622,-0.00024165,-0.00020 497,0.00008843,-0.00005990,-0.00001661,-0.00392779,0.00204464,0.014639 26,-0.00512368,0.01853671,0.00860780,0.01179732,0.00002333,-0.00004611 ,-0.00002863,-0.00009175,0.00001764,0.00001683,0.00003414,0.00003219,0 .00002043,-0.00002828,-0.00000644,0.00000701,0.00004362,-0.00008473,0. 00011631,-0.00000920,0.00099468,-0.00003673,0.00011493,-0.00015668,0.0 0002460,-0.00003350,0.00007155,0.00012559,-0.00147888,-0.00603362,-0.0 0087707,-0.00022942,-0.00017866,0.00010285,0.00166151,0.00017573,-0.00 106435,0.00018980,-0.00055812,0.00013247,0.00006271,-0.00001834,0.0000 9976,0.00003072,0.00018247,0.00003866,-0.00002486,0.00005627,-0.000005 10,-0.00001615,-0.00003483,0.00002144,-0.00000075,0.00001667,-0.000006 79,-0.00000326,-0.00002765,-0.00000757,0.00006208,-0.00005532,0.000001 43,-0.00004375,0.00001107,-0.00002752,0.01236645,-0.02640633,-0.041580 82,0.01338278,-0.04340343,-0.04309387,-0.02601227,0.07545199,0.0000143 7,-0.00000724,-0.00004371,-0.00001041,0.00000501,0.00000676,0.00001209 ,0.00001337,-0.00001761,-0.00003633,-0.00000939,0.00000076,0.00023828, 0.00005357,-0.00027688,-0.00013457,-0.00044368,0.00015058,-0.00013543, 0.00021325,-0.00007232,0.00020957,0.00008334,0.00013968,0.00186440,0.0 0071532,-0.00155579,-0.00043974,-0.00015905,0.00060260,-0.00070549,-0. 00009739,0.00068406,-0.00007908,0.00027684,0.00007756,0.00005976,-0.00 009705,-0.00006025,0.00004705,-0.00003395,-0.00005173,-0.00008975,0.00 000220,0.00007481,0.00001380,0.00000745,0.00002127,-0.00000719,0.00002 348,-0.00000743,-0.00004732,-0.00002110,-0.00002781,-0.00015497,0.0000 7101,-0.00003720,-0.00001652,-0.00002351,0.00004180,-0.00366843,0.0085 3193,0.00998226,0.02890100,-0.09512550,-0.52144801,-0.02583508,0.08602 108,0.51181660\\-0.00000592,-0.00000937,-0.00000266,0.00000715,0.00001 281,0.00000440,-0.00000521,0.00000968,-0.00000203,0.00001104,0.0000016 3,-0.00000499,0.00002049,-0.00000729,-0.00000508,-0.00000469,0.0000138 4,0.00000543,-0.00000072,-0.00000523,0.00001676,-0.00000486,0.00001307 ,0.00001305,-0.00001138,0.00000820,-0.00001291,-0.00000503,0.00000792, -0.00001006,-0.00002548,-0.00000479,0.00000915,0.00000016,-0.00000007, -0.00000281,0.00000309,-0.00001289,0.00000681,-0.00000953,-0.00000753, -0.00000425,-0.00000477,0.00000539,-0.00001267,-0.00000522,0.00001429, 0.00000053,-0.00000351,-0.00000537,0.00000702,0.00000987,-0.00000044,- 0.00000469,0.00001836,-0.00001006,0.00001163,-0.00000642,-0.00000053,- 0.00000659,0.00000679,-0.00003289,0.00001285,0.00000850,0.00001434,-0. 00006216,0.00000730,-0.00000468,0.00004330\\\@ WHEN YOU REACH FOR THE STARS, YOU MAY NOT QUITE GET ONE, BUT YOU WON'T COME UP WITH A HANDFUL OF MUD, EITHER. -- LEO BURNETT (AD AGENCY HEAD) Job cpu time: 6 days 7 hours 39 minutes 12.5 seconds. File lengths (MBytes): RWF= 1470 Int= 0 D2E= 0 Chk= 57 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 1 13:30:24 2017.