Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8254787/Gau-46787.inp" -scrdir="/scratch/8254787/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 46792. 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-p002.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 0.09029 1.77629 1.06102 6 0.90634 1.8074 0.33542 1 0.58067 2.43052 -0.50337 1 1.77824 2.27752 0.80299 6 1.26978 0.41388 -0.16907 6 0.11885 -0.36373 -0.82729 1 0.48399 -1.37455 -1.03739 1 -0.10296 0.09962 -1.79755 6 -1.18905 -0.47664 -0.02965 1 -0.98288 -0.4994 1.04721 6 -2.01583 -1.69631 -0.42875 1 -1.48824 -2.61728 -0.15457 1 -2.19627 -1.70859 -1.51091 1 -2.97928 -1.69377 0.09047 6 2.50356 0.43443 -1.07162 1 2.28482 1.0018 -1.98305 1 2.79937 -0.58016 -1.35384 1 3.34497 0.91536 -0.56156 8 1.6475 -0.30101 1.10171 8 2.01819 -1.55331 0.91137 8 -1.8891 0.75286 -0.31402 8 -2.95703 0.89009 0.67133 1 -3.73107 0.94958 0.08327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0924 estimate D2E/DX2 ! ! R2 R(2,3) 1.0945 estimate D2E/DX2 ! ! R3 R(2,4) 1.0954 estimate D2E/DX2 ! ! R4 R(2,5) 1.5259 estimate D2E/DX2 ! ! R5 R(5,6) 1.5371 estimate D2E/DX2 ! ! R6 R(5,15) 1.5288 estimate D2E/DX2 ! ! R7 R(5,19) 1.5062 estimate D2E/DX2 ! ! R8 R(6,7) 1.0951 estimate D2E/DX2 ! ! R9 R(6,8) 1.0979 estimate D2E/DX2 ! ! R10 R(6,9) 1.5361 estimate D2E/DX2 ! ! R11 R(9,10) 1.0967 estimate D2E/DX2 ! ! R12 R(9,11) 1.5266 estimate D2E/DX2 ! ! R13 R(9,21) 1.4431 estimate D2E/DX2 ! ! R14 R(11,12) 1.0962 estimate D2E/DX2 ! ! R15 R(11,13) 1.0972 estimate D2E/DX2 ! ! R16 R(11,14) 1.0945 estimate D2E/DX2 ! ! R17 R(15,16) 1.0957 estimate D2E/DX2 ! ! R18 R(15,17) 1.0939 estimate D2E/DX2 ! ! R19 R(15,18) 1.0952 estimate D2E/DX2 ! ! R20 R(19,20) 1.3198 estimate D2E/DX2 ! ! R21 R(21,22) 1.4595 estimate D2E/DX2 ! ! R22 R(22,23) 0.9739 estimate D2E/DX2 ! ! A1 A(1,2,3) 107.6366 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.863 estimate D2E/DX2 ! ! A3 A(1,2,5) 111.8084 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.6411 estimate D2E/DX2 ! ! A5 A(3,2,5) 109.7193 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.0887 estimate D2E/DX2 ! ! A7 A(2,5,6) 115.1657 estimate D2E/DX2 ! ! A8 A(2,5,15) 112.0315 estimate D2E/DX2 ! ! A9 A(2,5,19) 102.3705 estimate D2E/DX2 ! ! A10 A(6,5,15) 110.9947 estimate D2E/DX2 ! ! A11 A(6,5,19) 107.9967 estimate D2E/DX2 ! ! A12 A(15,5,19) 107.583 estimate D2E/DX2 ! ! A13 A(5,6,7) 107.4252 estimate D2E/DX2 ! ! A14 A(5,6,8) 108.4348 estimate D2E/DX2 ! ! A15 A(5,6,9) 116.8961 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.7008 estimate D2E/DX2 ! ! A17 A(7,6,9) 108.4017 estimate D2E/DX2 ! ! A18 A(8,6,9) 108.5366 estimate D2E/DX2 ! ! A19 A(6,9,10) 110.5695 estimate D2E/DX2 ! ! A20 A(6,9,11) 112.5885 estimate D2E/DX2 ! ! A21 A(6,9,21) 104.3645 estimate D2E/DX2 ! ! A22 A(10,9,11) 109.996 estimate D2E/DX2 ! ! A23 A(10,9,21) 107.6001 estimate D2E/DX2 ! ! A24 A(11,9,21) 111.4968 estimate D2E/DX2 ! ! A25 A(9,11,12) 110.1928 estimate D2E/DX2 ! ! A26 A(9,11,13) 110.8468 estimate D2E/DX2 ! ! A27 A(9,11,14) 110.5411 estimate D2E/DX2 ! ! A28 A(12,11,13) 108.4479 estimate D2E/DX2 ! ! A29 A(12,11,14) 107.8766 estimate D2E/DX2 ! ! A30 A(13,11,14) 108.8547 estimate D2E/DX2 ! ! A31 A(5,15,16) 109.6902 estimate D2E/DX2 ! ! A32 A(5,15,17) 110.9825 estimate D2E/DX2 ! ! A33 A(5,15,18) 110.5471 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.6434 estimate D2E/DX2 ! ! A35 A(16,15,18) 108.2647 estimate D2E/DX2 ! ! A36 A(17,15,18) 108.6453 estimate D2E/DX2 ! ! A37 A(5,19,20) 113.5224 estimate D2E/DX2 ! ! A38 A(9,21,22) 107.5788 estimate D2E/DX2 ! ! A39 A(21,22,23) 100.3485 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 57.8391 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -174.0517 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -59.0666 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -61.5072 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 66.6021 estimate D2E/DX2 ! ! D6 D(3,2,5,19) -178.4129 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 178.9789 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -52.9118 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 62.0732 estimate D2E/DX2 ! ! D10 D(2,5,6,7) -173.7699 estimate D2E/DX2 ! ! D11 D(2,5,6,8) 71.2622 estimate D2E/DX2 ! ! D12 D(2,5,6,9) -51.7511 estimate D2E/DX2 ! ! D13 D(15,5,6,7) 57.6046 estimate D2E/DX2 ! ! D14 D(15,5,6,8) -57.3633 estimate D2E/DX2 ! ! D15 D(15,5,6,9) 179.6234 estimate D2E/DX2 ! ! D16 D(19,5,6,7) -60.0977 estimate D2E/DX2 ! ! D17 D(19,5,6,8) -175.0656 estimate D2E/DX2 ! ! D18 D(19,5,6,9) 61.9211 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -64.7848 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 175.1564 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 54.5308 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 65.5045 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -54.5543 estimate D2E/DX2 ! ! D24 D(6,5,15,18) -175.1799 estimate D2E/DX2 ! ! D25 D(19,5,15,16) -176.5417 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 63.3995 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -57.2261 estimate D2E/DX2 ! ! D28 D(2,5,19,20) -179.4971 estimate D2E/DX2 ! ! D29 D(6,5,19,20) 58.5658 estimate D2E/DX2 ! ! D30 D(15,5,19,20) -61.3098 estimate D2E/DX2 ! ! D31 D(5,6,9,10) -31.7901 estimate D2E/DX2 ! ! D32 D(5,6,9,11) -155.2742 estimate D2E/DX2 ! ! D33 D(5,6,9,21) 83.645 estimate D2E/DX2 ! ! D34 D(7,6,9,10) 89.7189 estimate D2E/DX2 ! ! D35 D(7,6,9,11) -33.7652 estimate D2E/DX2 ! ! D36 D(7,6,9,21) -154.846 estimate D2E/DX2 ! ! D37 D(8,6,9,10) -154.7509 estimate D2E/DX2 ! ! D38 D(8,6,9,11) 81.7649 estimate D2E/DX2 ! ! D39 D(8,6,9,21) -39.3159 estimate D2E/DX2 ! ! D40 D(6,9,11,12) 66.1236 estimate D2E/DX2 ! ! D41 D(6,9,11,13) -53.9318 estimate D2E/DX2 ! ! D42 D(6,9,11,14) -174.727 estimate D2E/DX2 ! ! D43 D(10,9,11,12) -57.679 estimate D2E/DX2 ! ! D44 D(10,9,11,13) -177.7344 estimate D2E/DX2 ! ! D45 D(10,9,11,14) 61.4703 estimate D2E/DX2 ! ! D46 D(21,9,11,12) -176.9632 estimate D2E/DX2 ! ! D47 D(21,9,11,13) 62.9815 estimate D2E/DX2 ! ! D48 D(21,9,11,14) -57.8138 estimate D2E/DX2 ! ! D49 D(6,9,21,22) -164.9264 estimate D2E/DX2 ! ! D50 D(10,9,21,22) -47.4276 estimate D2E/DX2 ! ! D51 D(11,9,21,22) 73.2698 estimate D2E/DX2 ! ! D52 D(9,21,22,23) -122.3869 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 0.090289 1.776290 1.061023 2 6 0 0.906335 1.807401 0.335420 3 1 0 0.580667 2.430515 -0.503372 4 1 0 1.778242 2.277516 0.802986 5 6 0 1.269778 0.413875 -0.169073 6 6 0 0.118850 -0.363731 -0.827287 7 1 0 0.483993 -1.374553 -1.037388 8 1 0 -0.102958 0.099616 -1.797550 9 6 0 -1.189048 -0.476641 -0.029654 10 1 0 -0.982876 -0.499398 1.047207 11 6 0 -2.015828 -1.696314 -0.428754 12 1 0 -1.488235 -2.617284 -0.154573 13 1 0 -2.196271 -1.708593 -1.510912 14 1 0 -2.979280 -1.693771 0.090467 15 6 0 2.503563 0.434428 -1.071618 16 1 0 2.284815 1.001799 -1.983050 17 1 0 2.799370 -0.580164 -1.353835 18 1 0 3.344972 0.915364 -0.561556 19 8 0 1.647499 -0.301007 1.101711 20 8 0 2.018189 -1.553312 0.911369 21 8 0 -1.889102 0.752856 -0.314021 22 8 0 -2.957030 0.890086 0.671327 23 1 0 -3.731074 0.949575 0.083265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092428 0.000000 3 H 1.765166 1.094487 0.000000 4 H 1.779606 1.095376 1.778810 0.000000 5 C 2.181858 1.525948 2.157190 2.162543 0.000000 6 C 2.854158 2.585698 2.850615 3.519596 1.537060 7 H 3.806067 3.491104 3.843574 4.289483 2.137733 8 H 3.319642 2.912862 2.752332 3.878782 2.152928 9 C 2.811046 3.121019 3.436256 4.133217 2.618832 10 H 2.516074 3.065466 3.665154 3.923604 2.718061 11 C 4.325985 4.625907 4.876276 5.630584 3.913507 12 H 4.824200 5.054888 5.466470 5.962035 4.098142 13 H 4.897715 5.039575 5.085149 6.086045 4.280058 14 H 4.733451 5.236049 5.480475 6.238014 4.750161 15 C 3.488931 2.532972 2.829275 2.727124 1.528802 16 H 3.831731 2.815050 2.671104 3.105812 2.160201 17 H 4.327070 3.483910 3.835377 3.723025 2.175184 18 H 3.737234 2.747225 3.152848 2.484366 2.170706 19 O 2.596482 2.362607 3.342998 2.599060 1.506194 20 O 3.850382 3.586409 4.465293 3.839865 2.365861 21 O 2.618425 3.057500 2.991681 4.125737 3.180321 22 O 3.197401 3.984958 4.033378 4.936101 4.335776 23 H 4.030172 4.722818 4.596568 5.712617 5.035789 6 7 8 9 10 6 C 0.000000 7 H 1.095095 0.000000 8 H 1.097861 1.759412 0.000000 9 C 1.536087 2.149614 2.153397 0.000000 10 H 2.178516 2.695021 3.037386 1.096656 0.000000 11 C 2.547834 2.592888 2.959398 1.526581 2.162882 12 H 2.848468 2.492674 3.464089 2.165057 2.486987 13 H 2.763292 2.742193 2.780960 2.174012 3.078710 14 H 3.494236 3.656257 3.879958 2.168125 2.515454 15 C 2.526581 2.711503 2.726358 3.943490 4.185297 16 H 2.809246 3.127984 2.559259 4.250796 4.702537 17 H 2.740307 2.468231 3.013717 4.203766 4.480727 18 H 3.480598 3.695313 3.752512 4.772623 4.829072 19 O 2.462059 2.661201 3.410324 3.058894 2.638409 20 O 2.836462 2.486637 3.817025 3.511569 3.183642 21 O 2.354162 3.268135 2.412031 1.443123 2.059691 22 O 3.644028 4.459701 3.855635 2.342024 2.443202 23 H 4.168428 4.942087 4.174101 2.916974 3.252891 11 12 13 14 15 11 C 0.000000 12 H 1.096228 0.000000 13 H 1.097167 1.779520 0.000000 14 H 1.094457 1.770914 1.782621 0.000000 15 C 5.037681 5.107677 5.184010 5.995101 0.000000 16 H 5.309537 5.538682 5.258257 6.267078 1.095659 17 H 5.028687 4.896085 5.123910 6.059614 1.093867 18 H 5.964619 6.000427 6.204176 6.872327 1.095186 19 O 4.208226 4.095878 4.856096 4.936546 2.448891 20 O 4.253196 3.816186 4.863459 5.066390 2.849375 21 O 2.455129 3.397641 2.754203 2.708889 4.468876 22 O 2.964035 3.891158 3.477651 2.648435 5.750092 23 H 3.194520 4.220116 3.458739 2.748186 6.361590 16 17 18 19 20 16 H 0.000000 17 H 1.778563 0.000000 18 H 1.775401 1.778199 0.000000 19 O 3.408699 2.726617 2.669725 0.000000 20 O 3.870057 2.586196 3.166105 1.319814 0.000000 21 O 4.502134 4.983967 5.242443 3.952527 4.699672 22 O 5.876660 6.276867 6.421516 4.775523 5.548028 23 H 6.361077 6.859450 7.105448 5.615179 6.324889 21 22 23 21 O 0.000000 22 O 1.459525 0.000000 23 H 1.894570 0.973910 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 0.090289 -1.776290 -1.061023 2 6 0 0.906335 -1.807401 -0.335420 3 1 0 0.580667 -2.430515 0.503372 4 1 0 1.778242 -2.277516 -0.802986 5 6 0 1.269778 -0.413875 0.169073 6 6 0 0.118850 0.363731 0.827287 7 1 0 0.483993 1.374553 1.037388 8 1 0 -0.102958 -0.099616 1.797550 9 6 0 -1.189048 0.476641 0.029654 10 1 0 -0.982876 0.499398 -1.047207 11 6 0 -2.015828 1.696314 0.428754 12 1 0 -1.488235 2.617284 0.154573 13 1 0 -2.196271 1.708593 1.510912 14 1 0 -2.979280 1.693771 -0.090467 15 6 0 2.503563 -0.434428 1.071618 16 1 0 2.284815 -1.001799 1.983050 17 1 0 2.799370 0.580164 1.353835 18 1 0 3.344972 -0.915364 0.561556 19 8 0 1.647499 0.301007 -1.101711 20 8 0 2.018189 1.553312 -0.911369 21 8 0 -1.889102 -0.752856 0.314021 22 8 0 -2.957030 -0.890086 -0.671327 23 1 0 -3.731074 -0.949575 -0.083265 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9543878 0.8165148 0.7099230 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 597.3684632548 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 = 597.3529649518 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.70D-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) = -537.184347786 A.U. after 20 cycles NFock= 20 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 -- -19.36533 -19.32071 -19.31710 -19.31506 -10.36921 Alpha occ. eigenvalues -- -10.35140 -10.30247 -10.28971 -10.28561 -10.28363 Alpha occ. eigenvalues -- -1.28655 -1.22263 -1.02578 -0.98761 -0.89102 Alpha occ. eigenvalues -- -0.85911 -0.80138 -0.79921 -0.69910 -0.66983 Alpha occ. eigenvalues -- -0.63242 -0.60147 -0.59329 -0.57711 -0.56046 Alpha occ. eigenvalues -- -0.55405 -0.53787 -0.50942 -0.49949 -0.49036 Alpha occ. eigenvalues -- -0.47874 -0.47618 -0.47005 -0.46388 -0.45335 Alpha occ. eigenvalues -- -0.43085 -0.42071 -0.40588 -0.36396 -0.36371 Alpha occ. eigenvalues -- -0.35370 Alpha virt. eigenvalues -- 0.02809 0.03241 0.03730 0.04299 0.04884 Alpha virt. eigenvalues -- 0.05445 0.05564 0.06014 0.06831 0.07397 Alpha virt. eigenvalues -- 0.07597 0.08326 0.08782 0.08937 0.09990 Alpha virt. eigenvalues -- 0.10849 0.11338 0.11643 0.11735 0.12227 Alpha virt. eigenvalues -- 0.12940 0.13104 0.13575 0.13797 0.14271 Alpha virt. eigenvalues -- 0.14465 0.14603 0.14938 0.15492 0.16205 Alpha virt. eigenvalues -- 0.16579 0.17361 0.17484 0.17577 0.18176 Alpha virt. eigenvalues -- 0.18755 0.19254 0.19547 0.20304 0.20518 Alpha virt. eigenvalues -- 0.20702 0.21740 0.21842 0.22506 0.22782 Alpha virt. eigenvalues -- 0.23327 0.24085 0.24405 0.24752 0.25137 Alpha virt. eigenvalues -- 0.25422 0.25912 0.26586 0.27002 0.27785 Alpha virt. eigenvalues -- 0.27996 0.28448 0.28756 0.29115 0.29645 Alpha virt. eigenvalues -- 0.30176 0.30523 0.30799 0.31760 0.31925 Alpha virt. eigenvalues -- 0.33198 0.33565 0.33573 0.33973 0.34500 Alpha virt. eigenvalues -- 0.34960 0.35287 0.35992 0.36323 0.36564 Alpha virt. eigenvalues -- 0.36776 0.37250 0.37928 0.38187 0.38463 Alpha virt. eigenvalues -- 0.38694 0.39123 0.39548 0.39921 0.40338 Alpha virt. eigenvalues -- 0.40908 0.41623 0.41742 0.42372 0.42467 Alpha virt. eigenvalues -- 0.42727 0.43225 0.43492 0.43999 0.44078 Alpha virt. eigenvalues -- 0.44933 0.45292 0.46158 0.46296 0.47056 Alpha virt. eigenvalues -- 0.47304 0.47538 0.48023 0.48412 0.49182 Alpha virt. eigenvalues -- 0.49500 0.49961 0.50537 0.50718 0.51242 Alpha virt. eigenvalues -- 0.51558 0.51893 0.52255 0.52675 0.53523 Alpha virt. eigenvalues -- 0.53797 0.54865 0.55238 0.55679 0.56112 Alpha virt. eigenvalues -- 0.56781 0.57357 0.57704 0.58194 0.58319 Alpha virt. eigenvalues -- 0.59822 0.60462 0.60987 0.61207 0.61493 Alpha virt. eigenvalues -- 0.62559 0.62853 0.63349 0.63556 0.64485 Alpha virt. eigenvalues -- 0.65206 0.65644 0.66154 0.66673 0.67301 Alpha virt. eigenvalues -- 0.69334 0.69853 0.70254 0.70628 0.71495 Alpha virt. eigenvalues -- 0.71725 0.72728 0.73040 0.73265 0.73822 Alpha virt. eigenvalues -- 0.74831 0.75032 0.75587 0.76332 0.77114 Alpha virt. eigenvalues -- 0.77766 0.78546 0.78895 0.79813 0.80535 Alpha virt. eigenvalues -- 0.80960 0.81210 0.81466 0.81757 0.82432 Alpha virt. eigenvalues -- 0.83252 0.84095 0.84298 0.84915 0.85283 Alpha virt. eigenvalues -- 0.86762 0.87065 0.87833 0.88081 0.88340 Alpha virt. eigenvalues -- 0.89142 0.89349 0.90396 0.90778 0.91466 Alpha virt. eigenvalues -- 0.91610 0.92135 0.92370 0.93044 0.93516 Alpha virt. eigenvalues -- 0.94488 0.94676 0.95530 0.96042 0.96472 Alpha virt. eigenvalues -- 0.96784 0.97205 0.97953 0.98465 0.99431 Alpha virt. eigenvalues -- 0.99508 1.00034 1.00268 1.01374 1.02032 Alpha virt. eigenvalues -- 1.02388 1.03189 1.03445 1.04054 1.05234 Alpha virt. eigenvalues -- 1.05374 1.05943 1.06355 1.07281 1.07364 Alpha virt. eigenvalues -- 1.08433 1.08877 1.09364 1.10084 1.10757 Alpha virt. eigenvalues -- 1.11294 1.12068 1.12412 1.13028 1.13297 Alpha virt. eigenvalues -- 1.14149 1.14695 1.15147 1.16016 1.17029 Alpha virt. eigenvalues -- 1.18309 1.18490 1.19086 1.19813 1.20247 Alpha virt. eigenvalues -- 1.20784 1.21290 1.22150 1.23234 1.23628 Alpha virt. eigenvalues -- 1.24111 1.24902 1.25983 1.26112 1.27183 Alpha virt. eigenvalues -- 1.28431 1.29013 1.29337 1.30795 1.31042 Alpha virt. eigenvalues -- 1.31590 1.32115 1.32704 1.33930 1.34313 Alpha virt. eigenvalues -- 1.34963 1.36080 1.36905 1.37761 1.38094 Alpha virt. eigenvalues -- 1.38681 1.39194 1.39760 1.41007 1.41099 Alpha virt. eigenvalues -- 1.41809 1.43432 1.44409 1.44594 1.45323 Alpha virt. eigenvalues -- 1.45541 1.46225 1.46814 1.47641 1.48037 Alpha virt. eigenvalues -- 1.49043 1.49418 1.50292 1.51467 1.51743 Alpha virt. eigenvalues -- 1.52790 1.53051 1.53981 1.54514 1.55408 Alpha virt. eigenvalues -- 1.56038 1.56165 1.56841 1.57574 1.58041 Alpha virt. eigenvalues -- 1.58856 1.59473 1.59760 1.60554 1.60856 Alpha virt. eigenvalues -- 1.61125 1.61963 1.62773 1.63762 1.64142 Alpha virt. eigenvalues -- 1.64889 1.65571 1.66153 1.66676 1.67480 Alpha virt. eigenvalues -- 1.68033 1.69282 1.69931 1.71193 1.71284 Alpha virt. eigenvalues -- 1.71736 1.72169 1.72882 1.73915 1.74089 Alpha virt. eigenvalues -- 1.74986 1.75595 1.76557 1.77163 1.77586 Alpha virt. eigenvalues -- 1.77825 1.79155 1.79934 1.80486 1.81397 Alpha virt. eigenvalues -- 1.81708 1.82050 1.83511 1.83906 1.84905 Alpha virt. eigenvalues -- 1.85809 1.87024 1.87978 1.88836 1.89903 Alpha virt. eigenvalues -- 1.90455 1.90819 1.92305 1.93514 1.94021 Alpha virt. eigenvalues -- 1.95297 1.95885 1.96092 1.96726 1.97357 Alpha virt. eigenvalues -- 1.98658 1.98779 1.99992 2.01777 2.02752 Alpha virt. eigenvalues -- 2.03168 2.04430 2.04694 2.06279 2.07221 Alpha virt. eigenvalues -- 2.07435 2.07809 2.09704 2.10437 2.10954 Alpha virt. eigenvalues -- 2.11812 2.12633 2.13871 2.13997 2.15193 Alpha virt. eigenvalues -- 2.16008 2.16268 2.16654 2.17697 2.18371 Alpha virt. eigenvalues -- 2.20496 2.21716 2.22245 2.22569 2.23476 Alpha virt. eigenvalues -- 2.24844 2.25564 2.26408 2.26670 2.28200 Alpha virt. eigenvalues -- 2.29709 2.30161 2.30449 2.31789 2.32528 Alpha virt. eigenvalues -- 2.33268 2.34211 2.34499 2.35580 2.38069 Alpha virt. eigenvalues -- 2.38977 2.39778 2.41137 2.42012 2.42747 Alpha virt. eigenvalues -- 2.44219 2.46124 2.46934 2.48335 2.49437 Alpha virt. eigenvalues -- 2.50530 2.51980 2.52912 2.54023 2.55172 Alpha virt. eigenvalues -- 2.55783 2.58098 2.59618 2.61313 2.63022 Alpha virt. eigenvalues -- 2.64989 2.66302 2.67773 2.69633 2.69974 Alpha virt. eigenvalues -- 2.70731 2.73267 2.74109 2.75263 2.77371 Alpha virt. eigenvalues -- 2.78017 2.79357 2.80285 2.82060 2.84394 Alpha virt. eigenvalues -- 2.87133 2.88207 2.91043 2.95576 2.96196 Alpha virt. eigenvalues -- 2.96836 2.99666 3.00013 3.02259 3.02988 Alpha virt. eigenvalues -- 3.05568 3.06266 3.08916 3.11703 3.14241 Alpha virt. eigenvalues -- 3.17724 3.18558 3.19567 3.21480 3.22477 Alpha virt. eigenvalues -- 3.25311 3.25668 3.27008 3.28542 3.30090 Alpha virt. eigenvalues -- 3.31148 3.32343 3.35004 3.36312 3.36685 Alpha virt. eigenvalues -- 3.37357 3.38838 3.41561 3.42550 3.43479 Alpha virt. eigenvalues -- 3.44840 3.45824 3.46556 3.47699 3.48775 Alpha virt. eigenvalues -- 3.50730 3.51090 3.51905 3.52636 3.54459 Alpha virt. eigenvalues -- 3.54586 3.55071 3.56877 3.58240 3.58983 Alpha virt. eigenvalues -- 3.60049 3.60524 3.60831 3.62088 3.64115 Alpha virt. eigenvalues -- 3.64510 3.64913 3.66337 3.67821 3.69812 Alpha virt. eigenvalues -- 3.70063 3.71132 3.72078 3.73888 3.74837 Alpha virt. eigenvalues -- 3.75475 3.76376 3.77502 3.78045 3.79004 Alpha virt. eigenvalues -- 3.79937 3.81625 3.83769 3.84763 3.85093 Alpha virt. eigenvalues -- 3.85557 3.86906 3.87728 3.89301 3.91532 Alpha virt. eigenvalues -- 3.92337 3.93203 3.93393 3.95221 3.95472 Alpha virt. eigenvalues -- 3.97147 3.98394 3.99187 3.99543 4.00643 Alpha virt. eigenvalues -- 4.01730 4.02834 4.04057 4.05284 4.06113 Alpha virt. eigenvalues -- 4.06309 4.08464 4.10468 4.11449 4.13277 Alpha virt. eigenvalues -- 4.13854 4.14573 4.16084 4.16676 4.17453 Alpha virt. eigenvalues -- 4.18247 4.21099 4.21938 4.22172 4.23196 Alpha virt. eigenvalues -- 4.25149 4.26765 4.28312 4.28414 4.29811 Alpha virt. eigenvalues -- 4.31217 4.33068 4.35401 4.36186 4.37908 Alpha virt. eigenvalues -- 4.38403 4.40089 4.41522 4.42029 4.43038 Alpha virt. eigenvalues -- 4.45254 4.46858 4.47841 4.49669 4.50972 Alpha virt. eigenvalues -- 4.53287 4.53489 4.54250 4.55595 4.57710 Alpha virt. eigenvalues -- 4.58937 4.60266 4.60821 4.61503 4.62665 Alpha virt. eigenvalues -- 4.63130 4.64065 4.65569 4.67098 4.67551 Alpha virt. eigenvalues -- 4.69742 4.70074 4.71359 4.72006 4.74915 Alpha virt. eigenvalues -- 4.76766 4.78009 4.78457 4.80152 4.82312 Alpha virt. eigenvalues -- 4.82509 4.84221 4.85391 4.87899 4.89031 Alpha virt. eigenvalues -- 4.91300 4.92382 4.92746 4.94872 4.95925 Alpha virt. eigenvalues -- 4.97779 4.98893 5.01774 5.03707 5.04707 Alpha virt. eigenvalues -- 5.05262 5.06243 5.08454 5.09821 5.11317 Alpha virt. eigenvalues -- 5.12180 5.13192 5.13552 5.15806 5.16156 Alpha virt. eigenvalues -- 5.17970 5.18788 5.19285 5.22083 5.23189 Alpha virt. eigenvalues -- 5.23890 5.25641 5.26281 5.26474 5.28078 Alpha virt. eigenvalues -- 5.29953 5.31660 5.32820 5.36300 5.38532 Alpha virt. eigenvalues -- 5.39173 5.41758 5.42687 5.45827 5.47213 Alpha virt. eigenvalues -- 5.49507 5.50689 5.51481 5.54493 5.55000 Alpha virt. eigenvalues -- 5.58393 5.59161 5.62207 5.62609 5.65588 Alpha virt. eigenvalues -- 5.66359 5.75563 5.77096 5.77163 5.81563 Alpha virt. eigenvalues -- 5.83557 5.86084 5.87326 5.89140 5.90170 Alpha virt. eigenvalues -- 5.92702 5.93651 5.94694 5.98160 6.01803 Alpha virt. eigenvalues -- 6.03232 6.04278 6.05754 6.07598 6.09240 Alpha virt. eigenvalues -- 6.14340 6.18026 6.24320 6.28762 6.30482 Alpha virt. eigenvalues -- 6.33257 6.33792 6.37889 6.39893 6.44151 Alpha virt. eigenvalues -- 6.46858 6.49557 6.51915 6.54943 6.57224 Alpha virt. eigenvalues -- 6.59268 6.60288 6.60761 6.64028 6.65805 Alpha virt. eigenvalues -- 6.68442 6.68527 6.70987 6.71751 6.74137 Alpha virt. eigenvalues -- 6.76549 6.79597 6.82671 6.83789 6.84260 Alpha virt. eigenvalues -- 6.86365 6.89790 6.91044 6.94432 6.97206 Alpha virt. eigenvalues -- 6.98892 7.01805 7.04241 7.09503 7.11428 Alpha virt. eigenvalues -- 7.17348 7.18078 7.18622 7.22868 7.27796 Alpha virt. eigenvalues -- 7.32725 7.34083 7.41372 7.47938 7.48380 Alpha virt. eigenvalues -- 7.54342 7.70577 7.81437 7.87317 7.96752 Alpha virt. eigenvalues -- 8.12501 8.32086 8.36937 13.55148 14.99919 Alpha virt. eigenvalues -- 15.60056 15.79633 17.31539 17.54136 17.86391 Alpha virt. eigenvalues -- 18.27364 18.42067 19.52380 Beta occ. eigenvalues -- -19.35638 -19.31710 -19.31506 -19.30387 -10.36955 Beta occ. eigenvalues -- -10.35140 -10.30230 -10.28954 -10.28561 -10.28362 Beta occ. eigenvalues -- -1.25749 -1.22262 -1.02542 -0.96533 -0.87749 Beta occ. eigenvalues -- -0.85198 -0.80015 -0.79857 -0.69816 -0.66221 Beta occ. eigenvalues -- -0.63005 -0.59599 -0.57075 -0.56757 -0.55901 Beta occ. eigenvalues -- -0.54379 -0.51624 -0.49942 -0.49798 -0.48645 Beta occ. eigenvalues -- -0.47566 -0.46998 -0.46669 -0.46015 -0.44594 Beta occ. eigenvalues -- -0.42859 -0.41270 -0.40580 -0.35395 -0.34465 Beta virt. eigenvalues -- -0.03158 0.02812 0.03250 0.03732 0.04318 Beta virt. eigenvalues -- 0.04910 0.05449 0.05571 0.06010 0.06834 Beta virt. eigenvalues -- 0.07453 0.07599 0.08321 0.08787 0.08951 Beta virt. eigenvalues -- 0.10014 0.10866 0.11339 0.11661 0.11864 Beta virt. eigenvalues -- 0.12353 0.12933 0.13154 0.13585 0.13850 Beta virt. eigenvalues -- 0.14271 0.14492 0.14649 0.14936 0.15525 Beta virt. eigenvalues -- 0.16251 0.16593 0.17466 0.17503 0.17824 Beta virt. eigenvalues -- 0.18301 0.18886 0.19270 0.19589 0.20366 Beta virt. eigenvalues -- 0.20530 0.20759 0.21893 0.22412 0.22549 Beta virt. eigenvalues -- 0.22967 0.23339 0.24125 0.24417 0.24774 Beta virt. eigenvalues -- 0.25199 0.25445 0.26060 0.26594 0.27274 Beta virt. eigenvalues -- 0.27805 0.28208 0.28484 0.28786 0.29164 Beta virt. eigenvalues -- 0.29818 0.30431 0.30586 0.30861 0.31808 Beta virt. eigenvalues -- 0.31992 0.33214 0.33581 0.33617 0.33981 Beta virt. eigenvalues -- 0.34529 0.34980 0.35290 0.36023 0.36338 Beta virt. eigenvalues -- 0.36574 0.36795 0.37268 0.37941 0.38208 Beta virt. eigenvalues -- 0.38479 0.38710 0.39115 0.39560 0.39932 Beta virt. eigenvalues -- 0.40390 0.40917 0.41655 0.41745 0.42384 Beta virt. eigenvalues -- 0.42523 0.42729 0.43249 0.43526 0.44026 Beta virt. eigenvalues -- 0.44103 0.44967 0.45312 0.46182 0.46342 Beta virt. eigenvalues -- 0.47084 0.47315 0.47535 0.48083 0.48435 Beta virt. eigenvalues -- 0.49207 0.49503 0.50008 0.50591 0.50726 Beta virt. eigenvalues -- 0.51256 0.51560 0.51928 0.52264 0.52705 Beta virt. eigenvalues -- 0.53552 0.53832 0.54874 0.55247 0.55687 Beta virt. eigenvalues -- 0.56128 0.56819 0.57372 0.57738 0.58198 Beta virt. eigenvalues -- 0.58352 0.59830 0.60491 0.61041 0.61216 Beta virt. eigenvalues -- 0.61549 0.62552 0.62886 0.63431 0.63604 Beta virt. eigenvalues -- 0.64508 0.65249 0.65718 0.66163 0.66757 Beta virt. eigenvalues -- 0.67334 0.69351 0.69881 0.70270 0.70685 Beta virt. eigenvalues -- 0.71558 0.71829 0.72796 0.73080 0.73381 Beta virt. eigenvalues -- 0.73968 0.74905 0.75106 0.75694 0.76574 Beta virt. eigenvalues -- 0.77200 0.77778 0.78586 0.78921 0.79811 Beta virt. eigenvalues -- 0.80608 0.81007 0.81250 0.81657 0.81807 Beta virt. eigenvalues -- 0.82483 0.83280 0.84151 0.84368 0.84992 Beta virt. eigenvalues -- 0.85308 0.86823 0.87283 0.87873 0.88098 Beta virt. eigenvalues -- 0.88466 0.89234 0.89437 0.90449 0.90811 Beta virt. eigenvalues -- 0.91454 0.91659 0.92191 0.92451 0.93081 Beta virt. eigenvalues -- 0.93574 0.94514 0.94792 0.95648 0.96165 Beta virt. eigenvalues -- 0.96503 0.96853 0.97263 0.98047 0.98524 Beta virt. eigenvalues -- 0.99494 0.99580 1.00060 1.00332 1.01397 Beta virt. eigenvalues -- 1.02059 1.02424 1.03204 1.03476 1.04183 Beta virt. eigenvalues -- 1.05323 1.05410 1.05974 1.06368 1.07311 Beta virt. eigenvalues -- 1.07417 1.08471 1.08947 1.09404 1.10143 Beta virt. eigenvalues -- 1.10831 1.11325 1.12088 1.12440 1.13108 Beta virt. eigenvalues -- 1.13403 1.14180 1.14703 1.15214 1.16039 Beta virt. eigenvalues -- 1.17061 1.18326 1.18552 1.19165 1.19839 Beta virt. eigenvalues -- 1.20325 1.20886 1.21326 1.22199 1.23292 Beta virt. eigenvalues -- 1.23682 1.24239 1.24951 1.26026 1.26163 Beta virt. eigenvalues -- 1.27203 1.28458 1.29042 1.29383 1.30832 Beta virt. eigenvalues -- 1.31052 1.31638 1.32154 1.32728 1.33981 Beta virt. eigenvalues -- 1.34344 1.35025 1.36179 1.37017 1.37810 Beta virt. eigenvalues -- 1.38154 1.38690 1.39216 1.39779 1.41041 Beta virt. eigenvalues -- 1.41137 1.41876 1.43529 1.44441 1.44678 Beta virt. eigenvalues -- 1.45414 1.45605 1.46352 1.46920 1.47841 Beta virt. eigenvalues -- 1.48097 1.49179 1.49611 1.50457 1.51489 Beta virt. eigenvalues -- 1.51757 1.52816 1.53170 1.54133 1.54540 Beta virt. eigenvalues -- 1.55501 1.56138 1.56245 1.56931 1.57588 Beta virt. eigenvalues -- 1.58071 1.58915 1.59568 1.59786 1.60651 Beta virt. eigenvalues -- 1.60928 1.61186 1.62008 1.62808 1.63805 Beta virt. eigenvalues -- 1.64180 1.64935 1.65675 1.66196 1.66705 Beta virt. eigenvalues -- 1.67524 1.68049 1.69329 1.69981 1.71264 Beta virt. eigenvalues -- 1.71325 1.71764 1.72215 1.72965 1.73940 Beta virt. eigenvalues -- 1.74252 1.75073 1.75668 1.76659 1.77292 Beta virt. eigenvalues -- 1.77703 1.77894 1.79198 1.79999 1.80531 Beta virt. eigenvalues -- 1.81421 1.81726 1.82129 1.83627 1.84035 Beta virt. eigenvalues -- 1.85026 1.85904 1.87084 1.88040 1.88943 Beta virt. eigenvalues -- 1.89932 1.90537 1.90943 1.92526 1.93612 Beta virt. eigenvalues -- 1.94100 1.95435 1.96006 1.96160 1.96781 Beta virt. eigenvalues -- 1.97483 1.98800 1.98989 2.00088 2.01910 Beta virt. eigenvalues -- 2.02909 2.03297 2.04599 2.04794 2.06460 Beta virt. eigenvalues -- 2.07272 2.07538 2.08021 2.09976 2.10554 Beta virt. eigenvalues -- 2.11063 2.11870 2.12816 2.14098 2.14137 Beta virt. eigenvalues -- 2.15297 2.16163 2.16751 2.16964 2.17965 Beta virt. eigenvalues -- 2.18623 2.20628 2.21825 2.22476 2.23248 Beta virt. eigenvalues -- 2.23718 2.25347 2.25825 2.26643 2.27126 Beta virt. eigenvalues -- 2.28510 2.29938 2.30338 2.30567 2.32314 Beta virt. eigenvalues -- 2.32673 2.33573 2.34387 2.35018 2.35740 Beta virt. eigenvalues -- 2.38459 2.39089 2.40036 2.41284 2.42094 Beta virt. eigenvalues -- 2.43026 2.44738 2.46322 2.47103 2.48477 Beta virt. eigenvalues -- 2.49862 2.50629 2.52298 2.53141 2.54199 Beta virt. eigenvalues -- 2.55409 2.55866 2.58383 2.59880 2.61612 Beta virt. eigenvalues -- 2.63638 2.65366 2.66460 2.68087 2.69852 Beta virt. eigenvalues -- 2.70253 2.71068 2.73524 2.74265 2.75474 Beta virt. eigenvalues -- 2.77621 2.78161 2.79634 2.80470 2.82135 Beta virt. eigenvalues -- 2.84546 2.87229 2.88287 2.91183 2.95652 Beta virt. eigenvalues -- 2.96439 2.97020 2.99827 3.00398 3.02474 Beta virt. eigenvalues -- 3.03308 3.05701 3.06484 3.09147 3.11825 Beta virt. eigenvalues -- 3.14397 3.17783 3.18817 3.19744 3.21894 Beta virt. eigenvalues -- 3.22554 3.25467 3.25818 3.27088 3.28652 Beta virt. eigenvalues -- 3.30825 3.31389 3.32428 3.35092 3.36431 Beta virt. eigenvalues -- 3.36776 3.37932 3.39103 3.41651 3.42632 Beta virt. eigenvalues -- 3.43627 3.44999 3.45880 3.46655 3.47795 Beta virt. eigenvalues -- 3.48820 3.50817 3.51155 3.51964 3.52752 Beta virt. eigenvalues -- 3.54547 3.54622 3.55111 3.56940 3.58270 Beta virt. eigenvalues -- 3.59066 3.60139 3.60558 3.60925 3.62137 Beta virt. eigenvalues -- 3.64134 3.64555 3.64978 3.66389 3.67893 Beta virt. eigenvalues -- 3.69938 3.70109 3.71161 3.72205 3.73948 Beta virt. eigenvalues -- 3.74882 3.75536 3.76419 3.77553 3.78113 Beta virt. eigenvalues -- 3.79063 3.79966 3.81668 3.83826 3.84815 Beta virt. eigenvalues -- 3.85129 3.85602 3.86975 3.87778 3.89351 Beta virt. eigenvalues -- 3.91573 3.92424 3.93246 3.93463 3.95290 Beta virt. eigenvalues -- 3.95545 3.97251 3.98485 3.99290 3.99600 Beta virt. eigenvalues -- 4.00698 4.01787 4.02872 4.04102 4.05317 Beta virt. eigenvalues -- 4.06172 4.06350 4.08492 4.10513 4.11477 Beta virt. eigenvalues -- 4.13365 4.13897 4.14622 4.16200 4.16786 Beta virt. eigenvalues -- 4.17514 4.18290 4.21155 4.22036 4.22223 Beta virt. eigenvalues -- 4.23255 4.25257 4.26828 4.28399 4.28475 Beta virt. eigenvalues -- 4.29885 4.31247 4.33113 4.35499 4.36313 Beta virt. eigenvalues -- 4.37948 4.38537 4.40143 4.41558 4.42137 Beta virt. eigenvalues -- 4.43124 4.45422 4.47253 4.47884 4.50232 Beta virt. eigenvalues -- 4.51344 4.53341 4.53714 4.54313 4.55875 Beta virt. eigenvalues -- 4.58028 4.59127 4.60566 4.60992 4.61602 Beta virt. eigenvalues -- 4.62806 4.63209 4.64244 4.65850 4.67236 Beta virt. eigenvalues -- 4.68076 4.70016 4.70156 4.71981 4.72470 Beta virt. eigenvalues -- 4.75146 4.76856 4.78273 4.78798 4.80470 Beta virt. eigenvalues -- 4.82450 4.82754 4.84493 4.85516 4.88457 Beta virt. eigenvalues -- 4.89388 4.91561 4.92496 4.92845 4.95048 Beta virt. eigenvalues -- 4.96058 4.97825 4.99058 5.01891 5.03767 Beta virt. eigenvalues -- 5.04733 5.05289 5.06301 5.08601 5.09854 Beta virt. eigenvalues -- 5.11362 5.12267 5.13365 5.13708 5.15943 Beta virt. eigenvalues -- 5.16263 5.17987 5.18802 5.19311 5.22132 Beta virt. eigenvalues -- 5.23234 5.23962 5.25719 5.26303 5.26568 Beta virt. eigenvalues -- 5.28167 5.30083 5.31747 5.32859 5.36337 Beta virt. eigenvalues -- 5.38577 5.39221 5.41801 5.42741 5.45847 Beta virt. eigenvalues -- 5.47235 5.49541 5.50710 5.51513 5.54568 Beta virt. eigenvalues -- 5.55041 5.58451 5.59271 5.62255 5.62723 Beta virt. eigenvalues -- 5.65614 5.66406 5.75867 5.77137 5.77665 Beta virt. eigenvalues -- 5.81778 5.83690 5.86423 5.87375 5.89195 Beta virt. eigenvalues -- 5.90217 5.92747 5.93781 5.95151 5.98263 Beta virt. eigenvalues -- 6.02099 6.03739 6.04447 6.06653 6.08579 Beta virt. eigenvalues -- 6.10448 6.14514 6.18082 6.25173 6.31067 Beta virt. eigenvalues -- 6.31989 6.34020 6.35922 6.38581 6.42298 Beta virt. eigenvalues -- 6.44249 6.47188 6.49718 6.53696 6.55770 Beta virt. eigenvalues -- 6.57526 6.59619 6.61151 6.62349 6.64898 Beta virt. eigenvalues -- 6.67036 6.68859 6.70028 6.71169 6.72631 Beta virt. eigenvalues -- 6.75628 6.77065 6.79938 6.82773 6.84354 Beta virt. eigenvalues -- 6.89053 6.89482 6.91547 6.92400 6.94524 Beta virt. eigenvalues -- 6.97361 6.99812 7.04642 7.05987 7.10321 Beta virt. eigenvalues -- 7.11766 7.18090 7.19929 7.21600 7.24011 Beta virt. eigenvalues -- 7.27891 7.33794 7.36027 7.42721 7.48463 Beta virt. eigenvalues -- 7.50628 7.54970 7.70592 7.82595 7.87325 Beta virt. eigenvalues -- 7.98014 8.12508 8.32092 8.37926 13.57913 Beta virt. eigenvalues -- 15.00040 15.60235 15.80703 17.31543 17.54144 Beta virt. eigenvalues -- 17.86415 18.27386 18.42067 19.52412 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.454181 0.384008 -0.027828 -0.010491 -0.067513 -0.098865 2 C 0.384008 7.017873 0.379271 0.555336 -0.863282 -0.085709 3 H -0.027828 0.379271 0.403328 -0.010509 -0.042754 0.017423 4 H -0.010491 0.555336 -0.010509 0.440407 -0.153754 0.016529 5 C -0.067513 -0.863282 -0.042754 -0.153754 6.960362 -0.642288 6 C -0.098865 -0.085709 0.017423 0.016529 -0.642288 7.102397 7 H -0.006594 0.021195 0.009450 0.001193 -0.058406 0.428742 8 H 0.004992 0.070056 -0.005722 0.008711 -0.083984 0.172469 9 C 0.003711 -0.061798 -0.007090 -0.000442 0.286131 -0.340888 10 H -0.002346 -0.018044 -0.004428 0.000016 0.008413 -0.043705 11 C 0.007222 0.008982 -0.000538 0.000568 -0.072741 -0.014292 12 H 0.001294 0.001309 -0.000248 -0.000094 -0.005481 -0.014948 13 H 0.000331 0.000361 -0.000370 0.000031 -0.006547 -0.009247 14 H 0.000529 0.002534 0.000328 -0.000026 -0.007577 0.002472 15 C 0.034159 -0.132886 -0.020957 -0.058439 -0.737924 0.132770 16 H 0.003160 -0.024782 -0.002045 -0.008249 -0.017265 -0.018132 17 H 0.003151 0.009676 -0.003852 -0.000808 -0.068937 -0.040557 18 H -0.003114 -0.026943 0.002399 -0.012444 -0.053036 0.010980 19 O 0.035621 0.069175 -0.003427 0.027247 -0.372694 0.113473 20 O -0.004142 0.013323 0.001067 -0.002503 -0.076095 -0.042483 21 O -0.034128 -0.023230 -0.002902 0.002546 -0.006808 0.053467 22 O 0.020952 -0.002215 0.001477 -0.001350 0.008124 -0.024084 23 H -0.000868 0.000821 -0.000256 0.000212 0.000571 0.004559 7 8 9 10 11 12 1 H -0.006594 0.004992 0.003711 -0.002346 0.007222 0.001294 2 C 0.021195 0.070056 -0.061798 -0.018044 0.008982 0.001309 3 H 0.009450 -0.005722 -0.007090 -0.004428 -0.000538 -0.000248 4 H 0.001193 0.008711 -0.000442 0.000016 0.000568 -0.000094 5 C -0.058406 -0.083984 0.286131 0.008413 -0.072741 -0.005481 6 C 0.428742 0.172469 -0.340888 -0.043705 -0.014292 -0.014948 7 H 0.572014 -0.068517 -0.050682 0.005241 -0.027021 -0.011153 8 H -0.068517 0.589762 -0.066211 0.021722 -0.023487 0.001570 9 C -0.050682 -0.066211 5.869500 0.377131 -0.433684 -0.021502 10 H 0.005241 0.021722 0.377131 0.565202 -0.144049 -0.016954 11 C -0.027021 -0.023487 -0.433684 -0.144049 6.619038 0.454284 12 H -0.011153 0.001570 -0.021502 -0.016954 0.454284 0.367406 13 H -0.010978 0.000872 -0.025785 -0.013249 0.408153 0.001161 14 H 0.004508 -0.005114 -0.069163 -0.010393 0.448258 0.002332 15 C -0.101802 -0.053790 -0.055252 -0.011138 0.000277 0.002181 16 H -0.000509 -0.020511 0.004370 0.000087 0.000742 0.000094 17 H -0.022908 0.002692 0.001913 0.000739 -0.000047 0.000365 18 H -0.007407 -0.002908 -0.002765 -0.000974 0.000739 0.000170 19 O 0.011704 0.001538 0.031353 0.005598 0.003483 0.000388 20 O -0.034698 0.019001 -0.014422 0.012499 0.008998 0.004486 21 O 0.005297 -0.006831 -0.054538 0.000727 0.005308 -0.008658 22 O -0.002358 -0.010118 -0.027670 -0.014403 -0.041183 -0.001713 23 H 0.000369 -0.000550 -0.019541 0.008858 0.007655 -0.001517 13 14 15 16 17 18 1 H 0.000331 0.000529 0.034159 0.003160 0.003151 -0.003114 2 C 0.000361 0.002534 -0.132886 -0.024782 0.009676 -0.026943 3 H -0.000370 0.000328 -0.020957 -0.002045 -0.003852 0.002399 4 H 0.000031 -0.000026 -0.058439 -0.008249 -0.000808 -0.012444 5 C -0.006547 -0.007577 -0.737924 -0.017265 -0.068937 -0.053036 6 C -0.009247 0.002472 0.132770 -0.018132 -0.040557 0.010980 7 H -0.010978 0.004508 -0.101802 -0.000509 -0.022908 -0.007407 8 H 0.000872 -0.005114 -0.053790 -0.020511 0.002692 -0.002908 9 C -0.025785 -0.069163 -0.055252 0.004370 0.001913 -0.002765 10 H -0.013249 -0.010393 -0.011138 0.000087 0.000739 -0.000974 11 C 0.408153 0.448258 0.000277 0.000742 -0.000047 0.000739 12 H 0.001161 0.002332 0.002181 0.000094 0.000365 0.000170 13 H 0.403780 -0.014138 0.000036 0.000080 0.000036 0.000058 14 H -0.014138 0.385886 0.001526 0.000164 -0.000059 0.000048 15 C 0.000036 0.001526 7.189533 0.449438 0.473654 0.439947 16 H 0.000080 0.000164 0.449438 0.373215 0.007519 -0.001121 17 H 0.000036 -0.000059 0.473654 0.007519 0.374202 -0.012454 18 H 0.000058 0.000048 0.439947 -0.001121 -0.012454 0.414151 19 O 0.000773 0.000263 0.003875 -0.006212 0.005739 -0.019843 20 O 0.001027 0.000178 0.017548 -0.004638 0.008278 0.007339 21 O 0.009144 0.002102 -0.003538 0.000029 0.000758 -0.000613 22 O 0.003620 -0.024861 0.001916 0.000258 0.000155 -0.000009 23 H 0.000562 0.004630 -0.000402 -0.000041 -0.000052 -0.000021 19 20 21 22 23 1 H 0.035621 -0.004142 -0.034128 0.020952 -0.000868 2 C 0.069175 0.013323 -0.023230 -0.002215 0.000821 3 H -0.003427 0.001067 -0.002902 0.001477 -0.000256 4 H 0.027247 -0.002503 0.002546 -0.001350 0.000212 5 C -0.372694 -0.076095 -0.006808 0.008124 0.000571 6 C 0.113473 -0.042483 0.053467 -0.024084 0.004559 7 H 0.011704 -0.034698 0.005297 -0.002358 0.000369 8 H 0.001538 0.019001 -0.006831 -0.010118 -0.000550 9 C 0.031353 -0.014422 -0.054538 -0.027670 -0.019541 10 H 0.005598 0.012499 0.000727 -0.014403 0.008858 11 C 0.003483 0.008998 0.005308 -0.041183 0.007655 12 H 0.000388 0.004486 -0.008658 -0.001713 -0.001517 13 H 0.000773 0.001027 0.009144 0.003620 0.000562 14 H 0.000263 0.000178 0.002102 -0.024861 0.004630 15 C 0.003875 0.017548 -0.003538 0.001916 -0.000402 16 H -0.006212 -0.004638 0.000029 0.000258 -0.000041 17 H 0.005739 0.008278 0.000758 0.000155 -0.000052 18 H -0.019843 0.007339 -0.000613 -0.000009 -0.000021 19 O 8.699280 -0.264117 -0.001565 -0.000208 0.000033 20 O -0.264117 8.779372 0.001251 -0.000079 -0.000059 21 O -0.001565 0.001251 8.720847 -0.174331 0.043256 22 O -0.000208 -0.000079 -0.174331 8.449686 0.176493 23 H 0.000033 -0.000059 0.043256 0.176493 0.587548 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000982 -0.005563 0.004167 -0.003559 0.010197 -0.003430 2 C -0.005563 0.022914 -0.002136 0.006709 -0.023647 -0.003912 3 H 0.004167 -0.002136 -0.003404 0.000299 0.004096 -0.003383 4 H -0.003559 0.006709 0.000299 0.004050 -0.013732 0.002176 5 C 0.010197 -0.023647 0.004096 -0.013732 -0.018611 0.025785 6 C -0.003430 -0.003912 -0.003383 0.002176 0.025785 0.010616 7 H 0.000563 -0.005098 -0.000284 -0.000658 0.026211 -0.016588 8 H -0.003055 0.009514 0.000392 0.001925 -0.051080 0.008723 9 C 0.002212 -0.003233 0.001751 -0.001145 0.009756 -0.004018 10 H -0.000282 0.001354 -0.000176 0.000045 -0.004535 0.004151 11 C -0.000682 -0.000328 -0.000136 0.000163 0.006979 -0.005502 12 H -0.000055 0.000222 0.000021 0.000017 -0.000603 0.000299 13 H -0.000022 -0.000041 0.000000 -0.000001 0.000818 -0.000463 14 H -0.000034 -0.000039 -0.000040 0.000023 0.000570 -0.000934 15 C 0.001772 -0.001597 -0.001847 0.000932 0.002314 0.008040 16 H 0.000105 -0.006650 -0.000375 -0.001091 0.014721 -0.006437 17 H 0.000049 0.003951 0.000068 0.000674 -0.009054 0.005776 18 H -0.000107 0.004931 0.000075 0.001074 -0.014057 0.002421 19 O -0.000848 0.009420 0.001009 0.003260 0.011404 -0.017150 20 O -0.000511 -0.000094 -0.000078 -0.000084 0.023536 -0.006004 21 O -0.000039 -0.000002 0.000061 -0.000009 -0.001077 -0.000167 22 O -0.000109 0.000190 -0.000010 0.000002 -0.000459 0.000399 23 H 0.000024 -0.000047 0.000017 -0.000012 0.000030 -0.000046 7 8 9 10 11 12 1 H 0.000563 -0.003055 0.002212 -0.000282 -0.000682 -0.000055 2 C -0.005098 0.009514 -0.003233 0.001354 -0.000328 0.000222 3 H -0.000284 0.000392 0.001751 -0.000176 -0.000136 0.000021 4 H -0.000658 0.001925 -0.001145 0.000045 0.000163 0.000017 5 C 0.026211 -0.051080 0.009756 -0.004535 0.006979 -0.000603 6 C -0.016588 0.008723 -0.004018 0.004151 -0.005502 0.000299 7 H 0.016557 -0.031735 0.015664 -0.004143 -0.000232 -0.000629 8 H -0.031735 0.082963 -0.036515 0.006148 0.001649 0.000973 9 C 0.015664 -0.036515 0.026428 -0.009998 0.003502 -0.000589 10 H -0.004143 0.006148 -0.009998 0.004434 -0.000446 0.001414 11 C -0.000232 0.001649 0.003502 -0.000446 -0.002290 -0.000978 12 H -0.000629 0.000973 -0.000589 0.001414 -0.000978 -0.000295 13 H -0.000198 0.000414 0.000814 0.000358 -0.001562 -0.000381 14 H -0.000568 0.000599 0.000576 -0.000066 0.000074 0.000313 15 C 0.000037 0.002635 -0.001389 0.001375 0.001693 0.000096 16 H 0.002200 -0.004997 0.002181 0.000043 -0.000444 -0.000038 17 H -0.003043 0.004633 -0.001998 0.000113 0.000451 0.000081 18 H -0.000901 0.001780 -0.000798 0.000001 0.000207 0.000014 19 O 0.006465 -0.006246 0.013368 -0.008576 -0.001375 -0.001109 20 O -0.008147 0.006465 -0.008842 0.006750 -0.000927 0.001424 21 O -0.001081 0.003510 -0.002157 0.000354 -0.000305 0.000161 22 O -0.000094 0.000437 -0.001005 0.000228 0.000020 -0.000006 23 H 0.000070 -0.000198 0.000284 -0.000063 0.000023 -0.000025 13 14 15 16 17 18 1 H -0.000022 -0.000034 0.001772 0.000105 0.000049 -0.000107 2 C -0.000041 -0.000039 -0.001597 -0.006650 0.003951 0.004931 3 H 0.000000 -0.000040 -0.001847 -0.000375 0.000068 0.000075 4 H -0.000001 0.000023 0.000932 -0.001091 0.000674 0.001074 5 C 0.000818 0.000570 0.002314 0.014721 -0.009054 -0.014057 6 C -0.000463 -0.000934 0.008040 -0.006437 0.005776 0.002421 7 H -0.000198 -0.000568 0.000037 0.002200 -0.003043 -0.000901 8 H 0.000414 0.000599 0.002635 -0.004997 0.004633 0.001780 9 C 0.000814 0.000576 -0.001389 0.002181 -0.001998 -0.000798 10 H 0.000358 -0.000066 0.001375 0.000043 0.000113 0.000001 11 C -0.001562 0.000074 0.001693 -0.000444 0.000451 0.000207 12 H -0.000381 0.000313 0.000096 -0.000038 0.000081 0.000014 13 H 0.000404 0.000028 0.000114 -0.000007 0.000027 0.000003 14 H 0.000028 -0.000489 0.000132 -0.000035 0.000040 0.000018 15 C 0.000114 0.000132 0.005608 0.005192 -0.004629 0.001406 16 H -0.000007 -0.000035 0.005192 0.000578 -0.001113 -0.003715 17 H 0.000027 0.000040 -0.004629 -0.001113 0.001064 0.001411 18 H 0.000003 0.000018 0.001406 -0.003715 0.001411 0.005015 19 O -0.000135 -0.000257 -0.018440 -0.001942 0.002424 0.004981 20 O -0.000083 0.000145 -0.005529 0.002321 -0.005144 -0.003482 21 O 0.000047 -0.000286 0.000480 -0.000102 0.000083 0.000051 22 O -0.000031 0.000158 0.000096 -0.000007 0.000011 0.000005 23 H 0.000008 0.000037 -0.000027 0.000009 -0.000009 -0.000003 19 20 21 22 23 1 H -0.000848 -0.000511 -0.000039 -0.000109 0.000024 2 C 0.009420 -0.000094 -0.000002 0.000190 -0.000047 3 H 0.001009 -0.000078 0.000061 -0.000010 0.000017 4 H 0.003260 -0.000084 -0.000009 0.000002 -0.000012 5 C 0.011404 0.023536 -0.001077 -0.000459 0.000030 6 C -0.017150 -0.006004 -0.000167 0.000399 -0.000046 7 H 0.006465 -0.008147 -0.001081 -0.000094 0.000070 8 H -0.006246 0.006465 0.003510 0.000437 -0.000198 9 C 0.013368 -0.008842 -0.002157 -0.001005 0.000284 10 H -0.008576 0.006750 0.000354 0.000228 -0.000063 11 C -0.001375 -0.000927 -0.000305 0.000020 0.000023 12 H -0.001109 0.001424 0.000161 -0.000006 -0.000025 13 H -0.000135 -0.000083 0.000047 -0.000031 0.000008 14 H -0.000257 0.000145 -0.000286 0.000158 0.000037 15 C -0.018440 -0.005529 0.000480 0.000096 -0.000027 16 H -0.001942 0.002321 -0.000102 -0.000007 0.000009 17 H 0.002424 -0.005144 0.000083 0.000011 -0.000009 18 H 0.004981 -0.003482 0.000051 0.000005 -0.000003 19 O 0.463963 -0.168971 -0.000318 -0.000057 0.000062 20 O -0.168971 0.876501 0.000240 0.000010 -0.000023 21 O -0.000318 0.000240 0.000890 0.000171 -0.000077 22 O -0.000057 0.000010 0.000171 -0.000096 -0.000044 23 H 0.000062 -0.000023 -0.000077 -0.000044 0.000038 Mulliken charges and spin densities: 1 2 1 H 0.302576 -0.000189 2 C -1.295032 0.006821 3 H 0.318182 0.000086 4 H 0.206313 0.001057 5 C 2.073484 -0.000440 6 C -0.680083 0.000352 7 H 0.343321 -0.005633 8 H 0.454357 -0.001065 9 C 0.677323 0.004849 10 H 0.273450 -0.001518 11 C -1.216662 -0.000445 12 H 0.245228 0.000327 13 H 0.250291 0.000110 14 H 0.275573 -0.000035 15 C -1.570730 -0.001536 16 H 0.264349 0.000395 17 H 0.260799 -0.004135 18 H 0.267821 0.000330 19 O -0.341477 0.290933 20 O -0.431131 0.709472 21 O -0.527591 0.000428 22 O -0.338100 -0.000191 23 H 0.187740 0.000028 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.467961 0.007774 5 C 2.073484 -0.000440 6 C 0.117595 -0.006346 9 C 0.950773 0.003331 11 C -0.445571 -0.000044 15 C -0.777761 -0.004946 19 O -0.341477 0.290933 20 O -0.431131 0.709472 21 O -0.527591 0.000428 22 O -0.150361 -0.000163 Electronic spatial extent (au): = 1744.3238 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3078 Y= -0.7580 Z= 2.5174 Tot= 2.9364 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.4269 YY= -62.6177 ZZ= -63.3444 XY= -5.3006 XZ= 1.4590 YZ= 1.0553 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3694 YY= -1.8213 ZZ= -2.5481 XY= -5.3006 XZ= 1.4590 YZ= 1.0553 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -46.4620 YYY= -1.9820 ZZZ= -2.8076 XYY= -4.5665 XXY= -13.1348 XXZ= 10.7615 XZZ= -2.5228 YZZ= -2.1120 YYZ= 0.7126 XYZ= 6.3228 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1154.1822 YYYY= -544.3501 ZZZZ= -283.7127 XXXY= 49.9438 XXXZ= -20.4376 YYYX= 18.5663 YYYZ= -3.6992 ZZZX= -4.0125 ZZZY= -5.1811 XXYY= -321.6132 XXZZ= -292.1481 YYZZ= -140.0788 XXYZ= 0.5286 YYXZ= 0.3496 ZZXY= 1.0589 N-N= 5.973529649518D+02 E-N=-2.452525595184D+03 KE= 5.337157865273D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00009 -0.42346 -0.15110 -0.14125 2 C(13) -0.00103 -1.15284 -0.41136 -0.38455 3 H(1) -0.00050 -2.23691 -0.79819 -0.74615 4 H(1) -0.00007 -0.32058 -0.11439 -0.10693 5 C(13) -0.00881 -9.90017 -3.53263 -3.30234 6 C(13) 0.00224 2.51681 0.89806 0.83952 7 H(1) -0.00019 -0.83205 -0.29690 -0.27754 8 H(1) -0.00042 -1.87723 -0.66984 -0.62618 9 C(13) -0.00037 -0.41940 -0.14965 -0.13990 10 H(1) -0.00003 -0.12154 -0.04337 -0.04054 11 C(13) -0.00002 -0.02073 -0.00740 -0.00692 12 H(1) 0.00001 0.05314 0.01896 0.01773 13 H(1) 0.00007 0.32322 0.11533 0.10782 14 H(1) 0.00003 0.13923 0.04968 0.04644 15 C(13) 0.00255 2.87119 1.02451 0.95773 16 H(1) -0.00038 -1.68301 -0.60054 -0.56139 17 H(1) -0.00011 -0.48299 -0.17234 -0.16111 18 H(1) -0.00022 -1.00190 -0.35750 -0.33420 19 O(17) 0.03996 -24.22422 -8.64381 -8.08033 20 O(17) 0.03881 -23.52686 -8.39497 -7.84772 21 O(17) 0.00002 -0.00965 -0.00344 -0.00322 22 O(17) -0.00003 0.01615 0.00576 0.00539 23 H(1) 0.00000 0.01443 0.00515 0.00481 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000526 0.005016 -0.004490 2 Atom -0.002359 0.006426 -0.004067 3 Atom -0.001452 0.002808 -0.001356 4 Atom -0.004285 0.008645 -0.004360 5 Atom -0.005166 0.001701 0.003465 6 Atom -0.001387 -0.000940 0.002327 7 Atom -0.000931 -0.006874 0.007806 8 Atom -0.001103 -0.001784 0.002886 9 Atom 0.005617 -0.003380 -0.002236 10 Atom 0.010903 -0.004841 -0.006061 11 Atom 0.002942 -0.001700 -0.001242 12 Atom 0.003405 -0.001459 -0.001947 13 Atom 0.001460 -0.001223 -0.000236 14 Atom 0.002206 -0.001102 -0.001104 15 Atom -0.002715 -0.006795 0.009509 16 Atom -0.002996 -0.000308 0.003304 17 Atom -0.006211 -0.004213 0.010424 18 Atom -0.000566 0.001065 -0.000500 19 Atom 1.377873 -0.630768 -0.747105 20 Atom 2.545927 -1.126538 -1.419389 21 Atom 0.002323 -0.001234 -0.001088 22 Atom 0.001610 -0.000439 -0.001171 23 Atom 0.001067 -0.000432 -0.000635 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.005858 -0.000043 -0.000082 2 Atom 0.003611 -0.001148 -0.003974 3 Atom 0.001874 -0.000859 -0.002436 4 Atom 0.000381 0.000026 -0.001120 5 Atom 0.003920 -0.003701 -0.008783 6 Atom -0.005107 -0.014615 0.005121 7 Atom 0.000708 -0.011180 0.000567 8 Atom 0.001292 -0.003835 -0.002460 9 Atom 0.001700 -0.003438 -0.000560 10 Atom 0.002206 0.000024 0.000243 11 Atom -0.000720 -0.001841 0.000031 12 Atom -0.002318 -0.002022 0.000790 13 Atom -0.000396 -0.001714 0.000267 14 Atom -0.000363 -0.000601 0.000075 15 Atom 0.002136 0.014196 -0.003927 16 Atom 0.000103 0.000629 -0.004254 17 Atom -0.001246 0.006164 -0.005189 18 Atom -0.005354 0.004516 -0.005451 19 Atom -0.696668 0.265945 -0.127410 20 Atom -1.275501 0.519456 -0.166832 21 Atom 0.001789 -0.001612 -0.000442 22 Atom 0.000902 -0.000454 -0.000142 23 Atom 0.000620 -0.000273 -0.000097 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0045 -2.396 -0.855 -0.799 -0.0202 0.0211 0.9996 1 H(1) Bbb -0.0042 -2.259 -0.806 -0.754 0.8446 -0.5346 0.0284 Bcc 0.0087 4.656 1.661 1.553 0.5350 0.8448 -0.0070 Baa -0.0054 -0.725 -0.259 -0.242 -0.0316 0.3269 0.9445 2 C(13) Bbb -0.0036 -0.486 -0.173 -0.162 0.9483 -0.2888 0.1317 Bcc 0.0090 1.211 0.432 0.404 0.3158 0.8999 -0.3009 Baa -0.0025 -1.322 -0.472 -0.441 -0.0118 0.4219 0.9066 3 H(1) Bbb -0.0022 -1.147 -0.409 -0.383 0.9470 -0.2864 0.1456 Bcc 0.0046 2.470 0.881 0.824 0.3211 0.8602 -0.3962 Baa -0.0045 -2.388 -0.852 -0.796 -0.3105 0.0898 0.9463 4 H(1) Bbb -0.0043 -2.282 -0.814 -0.761 0.9501 -0.0010 0.3118 Bcc 0.0088 4.670 1.666 1.558 0.0289 0.9960 -0.0850 Baa -0.0070 -0.937 -0.334 -0.312 0.8398 -0.5238 -0.1429 5 C(13) Bbb -0.0060 -0.808 -0.288 -0.269 0.4629 0.5531 0.6927 Bcc 0.0130 1.745 0.623 0.582 -0.2838 -0.6479 0.7069 Baa -0.0143 -1.916 -0.684 -0.639 0.7560 0.0386 0.6534 6 C(13) Bbb -0.0037 -0.494 -0.176 -0.165 0.2063 0.9334 -0.2938 Bcc 0.0180 2.410 0.860 0.804 -0.6212 0.3569 0.6977 Baa -0.0090 -4.780 -1.706 -1.595 0.7569 -0.3982 0.5182 7 H(1) Bbb -0.0065 -3.458 -1.234 -1.154 0.3305 0.9173 0.2222 Bcc 0.0154 8.238 2.940 2.748 -0.5638 0.0031 0.8259 Baa -0.0035 -1.850 -0.660 -0.617 0.7989 0.2101 0.5635 8 H(1) Bbb -0.0027 -1.448 -0.517 -0.483 -0.3557 0.9207 0.1609 Bcc 0.0062 3.298 1.177 1.100 -0.4850 -0.3290 0.8103 Baa -0.0037 -0.498 -0.178 -0.166 -0.2752 0.9153 -0.2940 9 C(13) Bbb -0.0035 -0.470 -0.168 -0.157 0.2676 0.3667 0.8910 Bcc 0.0072 0.968 0.345 0.323 0.9234 0.1665 -0.3459 Baa -0.0061 -3.265 -1.165 -1.089 0.0291 -0.2348 0.9716 10 H(1) Bbb -0.0051 -2.714 -0.968 -0.905 -0.1332 0.9624 0.2366 Bcc 0.0112 5.979 2.133 1.994 0.9907 0.1363 0.0033 Baa -0.0021 -0.281 -0.100 -0.094 0.3515 0.5790 0.7356 11 C(13) Bbb -0.0016 -0.218 -0.078 -0.073 -0.1078 0.8056 -0.5826 Bcc 0.0037 0.500 0.178 0.167 0.9299 -0.1255 -0.3456 Baa -0.0026 -1.401 -0.500 -0.467 0.3024 -0.0438 0.9522 12 H(1) Bbb -0.0024 -1.273 -0.454 -0.425 0.3501 0.9342 -0.0682 Bcc 0.0050 2.673 0.954 0.892 0.8865 -0.3540 -0.2979 Baa -0.0013 -0.700 -0.250 -0.234 0.3893 -0.5315 0.7523 13 H(1) Bbb -0.0013 -0.678 -0.242 -0.226 0.3720 0.8379 0.3994 Bcc 0.0026 1.379 0.492 0.460 0.8426 -0.1244 -0.5239 Baa -0.0012 -0.647 -0.231 -0.216 0.1555 -0.1527 0.9760 14 H(1) Bbb -0.0011 -0.608 -0.217 -0.203 0.1304 0.9825 0.1329 Bcc 0.0024 1.255 0.448 0.418 0.9792 -0.1066 -0.1727 Baa -0.0142 -1.905 -0.680 -0.635 0.7172 -0.4766 -0.5084 15 C(13) Bbb -0.0048 -0.648 -0.231 -0.216 0.4416 0.8752 -0.1975 Bcc 0.0190 2.553 0.911 0.852 0.5391 -0.0829 0.8382 Baa -0.0035 -1.871 -0.668 -0.624 0.6628 -0.6061 -0.4397 16 H(1) Bbb -0.0026 -1.406 -0.502 -0.469 0.7470 0.5754 0.3330 Bcc 0.0061 3.278 1.170 1.093 0.0512 -0.5492 0.8341 Baa -0.0083 -4.438 -1.583 -1.480 0.9239 -0.1594 -0.3480 17 H(1) Bbb -0.0057 -3.038 -1.084 -1.013 0.2431 0.9466 0.2118 Bcc 0.0140 7.476 2.668 2.494 0.2956 -0.2802 0.9133 Baa -0.0053 -2.806 -1.001 -0.936 0.3412 0.7626 0.5496 18 H(1) Bbb -0.0050 -2.691 -0.960 -0.898 0.7682 0.1107 -0.6306 Bcc 0.0103 5.497 1.961 1.834 -0.5417 0.6374 -0.5480 Baa -0.8691 62.887 22.440 20.977 0.2195 0.8738 0.4340 19 O(17) Bbb -0.7626 55.179 19.689 18.406 -0.2359 -0.3841 0.8927 Bcc 1.6317 -118.066 -42.129 -39.383 0.9466 -0.2984 0.1218 Baa -1.5265 110.453 39.412 36.843 0.2863 0.9533 0.0966 20 O(17) Bbb -1.4862 107.538 38.372 35.871 -0.1451 -0.0565 0.9878 Bcc 3.0126 -217.991 -77.785 -72.714 0.9471 -0.2968 0.1222 Baa -0.0021 0.150 0.054 0.050 -0.4695 0.7779 -0.4178 21 O(17) Bbb -0.0016 0.114 0.041 0.038 0.1107 0.5213 0.8462 Bcc 0.0036 -0.264 -0.094 -0.088 0.8760 0.3510 -0.3309 Baa -0.0012 0.090 0.032 0.030 0.1584 -0.0038 0.9874 22 O(17) Bbb -0.0008 0.056 0.020 0.019 -0.3431 0.9375 0.0586 Bcc 0.0020 -0.146 -0.052 -0.049 0.9259 0.3480 -0.1472 Baa -0.0007 -0.362 -0.129 -0.121 0.1551 -0.0020 0.9879 23 H(1) Bbb -0.0007 -0.350 -0.125 -0.117 -0.3307 0.9422 0.0538 Bcc 0.0013 0.711 0.254 0.237 0.9309 0.3350 -0.1455 --------------------------------------------------------------------------------- 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 0.002308004 -0.000715180 -0.002307510 2 6 0.000275318 -0.000813534 -0.000859628 3 1 0.001118768 -0.002701206 0.002405181 4 1 -0.002770644 -0.002079168 -0.001775503 5 6 0.001565225 -0.003439153 0.004305061 6 6 -0.000343426 0.000127485 0.001147475 7 1 -0.000966278 0.003201654 0.000954732 8 1 0.000693054 -0.001160320 0.003323851 9 6 -0.001834115 0.004603042 -0.002305837 10 1 -0.000054429 -0.000176634 -0.003054365 11 6 0.000642356 0.000567780 0.000057242 12 1 -0.001393893 0.003771998 -0.000866299 13 1 0.001016051 0.000577611 0.003818078 14 1 0.003467575 0.000554621 -0.001635845 15 6 -0.001092646 0.000370402 0.000510655 16 1 0.000112481 -0.001919162 0.003319206 17 1 -0.001611097 0.003072856 0.001217904 18 1 -0.003302757 -0.001567918 -0.001315359 19 8 0.003352571 -0.014728643 -0.009419490 20 8 -0.006378208 0.020389396 0.001551087 21 8 -0.008093958 -0.005405139 0.012227093 22 8 0.003718792 -0.001195109 -0.018052589 23 1 0.009571256 -0.001335679 0.006754859 ------------------------------------------------------------------- Cartesian Forces: Max 0.020389396 RMS 0.005013376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021361321 RMS 0.003723309 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 --- 0.00276 0.00287 0.00289 0.00385 0.00414 Eigenvalues --- 0.00423 0.00507 0.01121 0.03105 0.03702 Eigenvalues --- 0.04138 0.04703 0.04936 0.05536 0.05572 Eigenvalues --- 0.05589 0.05694 0.05715 0.05751 0.06215 Eigenvalues --- 0.06888 0.07547 0.08981 0.12669 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16124 Eigenvalues --- 0.16417 0.17058 0.19511 0.22010 0.25000 Eigenvalues --- 0.25000 0.28781 0.28868 0.29534 0.29741 Eigenvalues --- 0.29801 0.31736 0.33920 0.33997 0.34055 Eigenvalues --- 0.34103 0.34167 0.34199 0.34220 0.34230 Eigenvalues --- 0.34299 0.34303 0.34370 0.34534 0.37024 Eigenvalues --- 0.39160 0.52586 0.61978 RFO step: Lambda=-4.09082298D-03 EMin= 2.75720801D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03524975 RMS(Int)= 0.00119440 Iteration 2 RMS(Cart)= 0.00114331 RMS(Int)= 0.00000809 Iteration 3 RMS(Cart)= 0.00000182 RMS(Int)= 0.00000802 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000802 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06439 -0.00324 0.00000 -0.00926 -0.00926 2.05513 R2 2.06828 -0.00371 0.00000 -0.01070 -0.01070 2.05758 R3 2.06996 -0.00386 0.00000 -0.01114 -0.01114 2.05882 R4 2.88362 -0.00682 0.00000 -0.02258 -0.02258 2.86104 R5 2.90462 -0.00791 0.00000 -0.02711 -0.02711 2.87751 R6 2.88902 -0.00696 0.00000 -0.02325 -0.02325 2.86577 R7 2.84629 -0.01008 0.00000 -0.03137 -0.03137 2.81492 R8 2.06943 -0.00346 0.00000 -0.00999 -0.00999 2.05944 R9 2.07466 -0.00357 0.00000 -0.01039 -0.01039 2.06427 R10 2.90278 -0.00773 0.00000 -0.02639 -0.02639 2.87640 R11 2.07238 -0.00301 0.00000 -0.00872 -0.00872 2.06366 R12 2.88482 -0.00675 0.00000 -0.02239 -0.02239 2.86242 R13 2.72711 -0.00946 0.00000 -0.02392 -0.02392 2.70319 R14 2.07157 -0.00406 0.00000 -0.01175 -0.01175 2.05982 R15 2.07335 -0.00394 0.00000 -0.01145 -0.01145 2.06190 R16 2.06822 -0.00383 0.00000 -0.01103 -0.01103 2.05720 R17 2.07050 -0.00378 0.00000 -0.01092 -0.01092 2.05957 R18 2.06711 -0.00360 0.00000 -0.01035 -0.01035 2.05676 R19 2.06960 -0.00384 0.00000 -0.01108 -0.01108 2.05852 R20 2.49409 -0.02136 0.00000 -0.03424 -0.03424 2.45985 R21 2.75810 -0.01759 0.00000 -0.04699 -0.04699 2.71111 R22 1.84042 -0.01177 0.00000 -0.02220 -0.02220 1.81822 A1 1.87861 0.00075 0.00000 0.00350 0.00348 1.88209 A2 1.90002 0.00075 0.00000 0.00504 0.00504 1.90506 A3 1.95143 -0.00092 0.00000 -0.00590 -0.00592 1.94551 A4 1.89615 0.00065 0.00000 0.00455 0.00455 1.90070 A5 1.91496 -0.00078 0.00000 -0.00501 -0.00503 1.90994 A6 1.92141 -0.00037 0.00000 -0.00171 -0.00172 1.91969 A7 2.01002 -0.00069 0.00000 -0.00674 -0.00673 2.00329 A8 1.95532 0.00047 0.00000 0.00276 0.00274 1.95806 A9 1.78670 0.00021 0.00000 0.00329 0.00328 1.78998 A10 1.93722 -0.00003 0.00000 -0.00175 -0.00175 1.93547 A11 1.88490 0.00003 0.00000 -0.00036 -0.00036 1.88454 A12 1.87768 0.00006 0.00000 0.00388 0.00387 1.88155 A13 1.87492 0.00061 0.00000 0.00218 0.00220 1.87712 A14 1.89254 0.00072 0.00000 0.00085 0.00082 1.89337 A15 2.04022 -0.00259 0.00000 -0.01326 -0.01328 2.02695 A16 1.86228 -0.00019 0.00000 0.00537 0.00535 1.86764 A17 1.89197 0.00093 0.00000 0.00527 0.00527 1.89724 A18 1.89432 0.00068 0.00000 0.00118 0.00114 1.89546 A19 1.92980 -0.00015 0.00000 -0.00212 -0.00213 1.92768 A20 1.96504 -0.00049 0.00000 -0.00417 -0.00418 1.96086 A21 1.82150 0.00042 0.00000 0.00119 0.00118 1.82269 A22 1.91979 0.00035 0.00000 0.00232 0.00232 1.92211 A23 1.87798 0.00019 0.00000 0.00542 0.00542 1.88339 A24 1.94599 -0.00029 0.00000 -0.00234 -0.00235 1.94364 A25 1.92323 -0.00069 0.00000 -0.00417 -0.00418 1.91905 A26 1.93464 -0.00069 0.00000 -0.00454 -0.00455 1.93009 A27 1.92931 -0.00053 0.00000 -0.00291 -0.00291 1.92639 A28 1.89277 0.00065 0.00000 0.00337 0.00336 1.89613 A29 1.88280 0.00071 0.00000 0.00502 0.00502 1.88782 A30 1.89987 0.00062 0.00000 0.00368 0.00367 1.90355 A31 1.91446 -0.00068 0.00000 -0.00440 -0.00441 1.91004 A32 1.93701 -0.00079 0.00000 -0.00503 -0.00504 1.93197 A33 1.92941 -0.00052 0.00000 -0.00274 -0.00275 1.92666 A34 1.89619 0.00066 0.00000 0.00323 0.00322 1.89940 A35 1.88958 0.00066 0.00000 0.00439 0.00439 1.89396 A36 1.89622 0.00074 0.00000 0.00496 0.00496 1.90118 A37 1.98134 -0.00392 0.00000 -0.01545 -0.01545 1.96589 A38 1.87760 -0.00279 0.00000 -0.01097 -0.01097 1.86663 A39 1.75141 -0.00085 0.00000 -0.00518 -0.00518 1.74623 D1 1.00948 -0.00005 0.00000 0.00053 0.00053 1.01001 D2 -3.03777 -0.00028 0.00000 -0.00537 -0.00537 -3.04315 D3 -1.03091 0.00011 0.00000 0.00213 0.00214 -1.02877 D4 -1.07350 0.00011 0.00000 0.00321 0.00321 -1.07030 D5 1.16243 -0.00011 0.00000 -0.00269 -0.00270 1.15973 D6 -3.11389 0.00027 0.00000 0.00482 0.00482 -3.10908 D7 3.12377 0.00002 0.00000 0.00179 0.00179 3.12556 D8 -0.92349 -0.00020 0.00000 -0.00411 -0.00411 -0.92760 D9 1.08338 0.00018 0.00000 0.00339 0.00340 1.08678 D10 -3.03286 0.00029 0.00000 0.01233 0.01233 -3.02053 D11 1.24376 -0.00016 0.00000 0.00451 0.00452 1.24828 D12 -0.90323 0.00022 0.00000 0.01188 0.01188 -0.89135 D13 1.00539 0.00026 0.00000 0.01587 0.01587 1.02126 D14 -1.00118 -0.00019 0.00000 0.00806 0.00805 -0.99312 D15 3.13502 0.00019 0.00000 0.01543 0.01542 -3.13275 D16 -1.04890 0.00019 0.00000 0.01239 0.01239 -1.03652 D17 -3.05547 -0.00026 0.00000 0.00457 0.00457 -3.05090 D18 1.08073 0.00012 0.00000 0.01194 0.01194 1.09266 D19 -1.13071 0.00031 0.00000 0.00450 0.00450 -1.12620 D20 3.05706 0.00043 0.00000 0.00653 0.00653 3.06359 D21 0.95174 0.00036 0.00000 0.00544 0.00545 0.95719 D22 1.14327 -0.00027 0.00000 -0.00390 -0.00390 1.13937 D23 -0.95215 -0.00015 0.00000 -0.00187 -0.00187 -0.95403 D24 -3.05747 -0.00021 0.00000 -0.00296 -0.00296 -3.06043 D25 -3.08123 -0.00021 0.00000 -0.00299 -0.00299 -3.08422 D26 1.10653 -0.00009 0.00000 -0.00096 -0.00096 1.10557 D27 -0.99878 -0.00016 0.00000 -0.00205 -0.00205 -1.00083 D28 -3.13282 -0.00055 0.00000 -0.02041 -0.02041 3.12996 D29 1.02217 0.00011 0.00000 -0.01422 -0.01422 1.00795 D30 -1.07006 0.00010 0.00000 -0.01409 -0.01409 -1.08415 D31 -0.55484 -0.00015 0.00000 -0.00202 -0.00201 -0.55685 D32 -2.71005 -0.00014 0.00000 -0.00044 -0.00043 -2.71048 D33 1.45988 0.00023 0.00000 0.00394 0.00395 1.46383 D34 1.56589 -0.00041 0.00000 -0.00422 -0.00423 1.56166 D35 -0.58931 -0.00040 0.00000 -0.00264 -0.00265 -0.59197 D36 -2.70257 -0.00004 0.00000 0.00174 0.00173 -2.70085 D37 -2.70091 0.00022 0.00000 0.00553 0.00553 -2.69538 D38 1.42707 0.00023 0.00000 0.00712 0.00711 1.43418 D39 -0.68619 0.00060 0.00000 0.01149 0.01149 -0.67470 D40 1.15407 -0.00016 0.00000 -0.00038 -0.00038 1.15369 D41 -0.94129 -0.00007 0.00000 0.00106 0.00105 -0.94024 D42 -3.04956 -0.00005 0.00000 0.00137 0.00137 -3.04819 D43 -1.00669 0.00014 0.00000 0.00364 0.00365 -1.00304 D44 -3.10205 0.00022 0.00000 0.00508 0.00508 -3.09697 D45 1.07286 0.00024 0.00000 0.00539 0.00539 1.07825 D46 -3.08859 -0.00015 0.00000 -0.00316 -0.00315 -3.09174 D47 1.09923 -0.00006 0.00000 -0.00172 -0.00172 1.09751 D48 -1.00904 -0.00004 0.00000 -0.00140 -0.00140 -1.01044 D49 -2.87851 -0.00020 0.00000 -0.00201 -0.00201 -2.88052 D50 -0.82777 -0.00009 0.00000 -0.00139 -0.00139 -0.82916 D51 1.27880 0.00029 0.00000 0.00356 0.00356 1.28236 D52 -2.13605 0.00105 0.00000 0.11477 0.11477 -2.02129 Item Value Threshold Converged? Maximum Force 0.021361 0.000450 NO RMS Force 0.003723 0.000300 NO Maximum Displacement 0.187398 0.001800 NO RMS Displacement 0.035290 0.001200 NO Predicted change in Energy=-2.099895D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.071535 1.739024 1.051965 2 6 0 0.887286 1.783829 0.334151 3 1 0 0.561088 2.398256 -0.503473 4 1 0 1.750307 2.255518 0.802843 5 6 0 1.260106 0.404962 -0.167766 6 6 0 0.122378 -0.363853 -0.825911 7 1 0 0.481092 -1.372988 -1.027538 8 1 0 -0.093815 0.097425 -1.792212 9 6 0 -1.172555 -0.455820 -0.031210 10 1 0 -0.962244 -0.472587 1.040257 11 6 0 -2.001625 -1.662861 -0.418639 12 1 0 -1.479801 -2.577958 -0.138613 13 1 0 -2.178076 -1.677532 -1.495286 14 1 0 -2.959444 -1.646571 0.098484 15 6 0 2.483317 0.432990 -1.063726 16 1 0 2.258402 0.999965 -1.966934 17 1 0 2.776183 -0.576410 -1.346447 18 1 0 3.317137 0.912821 -0.552722 19 8 0 1.630782 -0.307171 1.086967 20 8 0 1.978686 -1.543833 0.877111 21 8 0 -1.859022 0.764117 -0.325738 22 8 0 -2.902383 0.902821 0.649151 23 1 0 -3.674473 0.850409 0.077417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087527 0.000000 3 H 1.758873 1.088824 0.000000 4 H 1.774007 1.089480 1.772308 0.000000 5 C 2.163369 1.513998 2.138819 2.146378 0.000000 6 C 2.819769 2.558001 2.815259 3.487707 1.522713 7 H 3.765194 3.461890 3.808323 4.257612 2.123011 8 H 3.288089 2.885817 2.717273 3.846097 2.136938 9 C 2.745609 3.064713 3.372581 4.073097 2.584073 10 H 2.441323 3.001793 3.597969 3.854459 2.677359 11 C 4.246586 4.559844 4.802850 5.560819 3.870105 12 H 4.739246 4.985157 5.390830 5.889179 4.050401 13 H 4.818931 4.972354 5.009867 6.015187 4.233224 14 H 4.643082 5.159507 5.396028 6.156637 4.699391 15 C 3.463894 2.515181 2.805551 2.709795 1.516501 16 H 3.800308 2.790948 2.641554 3.083219 2.141875 17 H 4.292870 3.458767 3.803405 3.700228 2.156588 18 H 3.713699 2.729354 3.131253 2.468876 2.153483 19 O 2.572817 2.343458 3.315581 2.581160 1.489594 20 O 3.800651 3.543909 4.410857 3.806933 2.325065 21 O 2.564286 3.002911 2.925566 4.065123 3.143709 22 O 3.115395 3.903459 3.944680 4.847776 4.271010 23 H 3.971393 4.663351 4.546784 5.650559 4.960706 6 7 8 9 10 6 C 0.000000 7 H 1.089808 0.000000 8 H 1.092363 1.754240 0.000000 9 C 1.522123 2.137385 2.137964 0.000000 10 H 2.161205 2.677633 3.016946 1.092041 0.000000 11 C 2.522832 2.572678 2.936843 1.514730 2.150684 12 H 2.818086 2.467233 3.437007 2.146952 2.467830 13 H 2.732380 2.717115 2.753685 2.155730 3.059268 14 H 3.463740 3.630436 3.850725 2.151204 2.500796 15 C 2.503108 2.696622 2.699056 3.901470 4.137475 16 H 2.779305 3.110016 2.525476 4.199739 4.645876 17 H 2.712715 2.450241 2.981552 4.163763 4.436550 18 H 3.451234 3.673353 3.719650 4.722551 4.771796 19 O 2.436719 2.632277 3.380474 3.021774 2.598717 20 O 2.781819 2.428922 3.756897 3.455306 3.134207 21 O 2.334188 3.245901 2.389766 1.430465 2.049289 22 O 3.595754 4.408911 3.807488 2.302412 2.410155 23 H 4.087360 4.840779 4.108967 2.824470 3.167580 11 12 13 14 15 11 C 0.000000 12 H 1.090008 0.000000 13 H 1.091109 1.771698 0.000000 14 H 1.088623 1.764381 1.775274 0.000000 15 C 4.992337 5.062404 5.135088 5.941292 0.000000 16 H 5.256966 5.488028 5.203247 6.204516 1.089878 17 H 4.986848 4.855765 5.077333 6.010864 1.088389 18 H 5.911120 5.947069 6.147822 6.809554 1.089320 19 O 4.159222 4.041565 4.801388 4.882752 2.429019 20 O 4.187602 3.749965 4.787987 5.000194 2.815906 21 O 2.432938 3.368722 2.726038 2.683711 4.417032 22 O 2.921346 3.841892 3.432412 2.608810 5.671018 23 H 3.059578 4.076390 3.332129 2.597425 6.276529 16 17 18 19 20 16 H 0.000000 17 H 1.771458 0.000000 18 H 1.768759 1.772128 0.000000 19 O 3.380654 2.702950 2.649670 0.000000 20 O 3.825931 2.552669 3.141818 1.301695 0.000000 21 O 4.438731 4.931936 5.183267 3.914349 4.636969 22 O 5.786798 6.198116 6.334589 4.712255 5.464697 23 H 6.277001 6.758267 7.020227 5.523126 6.191132 21 22 23 21 O 0.000000 22 O 1.434660 0.000000 23 H 1.861678 0.962159 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 0.062535 -1.734035 -1.060751 2 6 0 0.878449 -1.783213 -0.343409 3 1 0 0.550206 -2.397632 0.493421 4 1 0 1.739351 -2.257616 -0.813257 5 6 0 1.257017 -0.406627 0.160464 6 6 0 0.122689 0.365703 0.820359 7 1 0 0.485530 1.373082 1.023376 8 1 0 -0.094875 -0.096209 1.786050 9 6 0 -1.172252 0.464075 0.026439 10 1 0 -0.962396 0.481666 -1.045104 11 6 0 -1.996305 1.673814 0.416148 12 1 0 -1.470965 2.587253 0.137286 13 1 0 -2.172174 1.687517 1.492903 14 1 0 -2.954433 1.662153 -0.100529 15 6 0 2.480541 -0.440932 1.055777 16 1 0 2.253802 -1.008407 1.958215 17 1 0 2.777575 0.566850 1.339920 18 1 0 3.312190 -0.923295 0.543620 19 8 0 1.629926 0.305968 -1.093345 20 8 0 1.982869 1.540903 -0.881742 21 8 0 -1.863443 -0.753566 0.319411 22 8 0 -2.907823 -0.886588 -0.655178 23 1 0 -3.679420 -0.831980 -0.082984 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0011787 0.8393152 0.7285396 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 604.3816824776 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 = 604.3660009129 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.62D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001366 -0.000421 0.000034 Ang= -0.16 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 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) = -537.186342826 A.U. after 16 cycles NFock= 16 Conv=0.83D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, 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 0.000359867 0.000414255 0.000063852 2 6 -0.000182601 0.001212546 -0.000633722 3 1 -0.000072666 0.000231180 0.000327327 4 1 -0.000096092 0.000141090 0.000065033 5 6 0.000818104 -0.000554065 0.003342309 6 6 -0.000190335 -0.001058420 -0.000586028 7 1 0.000043641 0.000345452 -0.000321000 8 1 -0.000044854 -0.000188152 0.000020857 9 6 0.000742069 0.002161729 -0.003207690 10 1 -0.000051435 -0.000136539 0.000191400 11 6 -0.000306252 -0.000668449 0.000409494 12 1 -0.000314292 -0.000041339 -0.000041799 13 1 0.000064043 -0.000015007 -0.000032970 14 1 -0.000141786 -0.000593663 -0.000021768 15 6 0.000612831 0.000475019 -0.000357934 16 1 0.000148554 -0.000075591 0.000068982 17 1 0.000063540 0.000079107 -0.000129347 18 1 0.000223198 0.000011970 -0.000228072 19 8 0.001180927 -0.004627616 -0.004036381 20 8 -0.000468675 0.003271615 0.002697616 21 8 -0.002659890 -0.002056087 0.006609295 22 8 0.001491727 0.001424158 -0.006442917 23 1 -0.001219624 0.000246805 0.002243462 ------------------------------------------------------------------- Cartesian Forces: Max 0.006609295 RMS 0.001696558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006487402 RMS 0.001137779 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= -2.00D-03 DEPred=-2.10D-03 R= 9.50D-01 TightC=F SS= 1.41D+00 RLast= 1.63D-01 DXNew= 5.0454D-01 4.8962D-01 Trust test= 9.50D-01 RLast= 1.63D-01 DXMaxT set to 4.90D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00276 0.00288 0.00289 0.00385 0.00414 Eigenvalues --- 0.00423 0.00516 0.01121 0.03182 0.03721 Eigenvalues --- 0.04159 0.04743 0.04981 0.05584 0.05614 Eigenvalues --- 0.05632 0.05732 0.05758 0.05793 0.06230 Eigenvalues --- 0.06855 0.07505 0.08844 0.12568 0.15634 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16101 0.16273 Eigenvalues --- 0.16347 0.17026 0.19427 0.22136 0.23785 Eigenvalues --- 0.25031 0.28802 0.29135 0.29618 0.29769 Eigenvalues --- 0.30637 0.32747 0.33935 0.34017 0.34060 Eigenvalues --- 0.34125 0.34177 0.34208 0.34220 0.34271 Eigenvalues --- 0.34298 0.34356 0.34507 0.35407 0.37230 Eigenvalues --- 0.40578 0.52478 0.59030 RFO step: Lambda=-6.43946239D-04 EMin= 2.76241853D-03 Quartic linear search produced a step of -0.04103. Iteration 1 RMS(Cart)= 0.02759620 RMS(Int)= 0.00038855 Iteration 2 RMS(Cart)= 0.00043369 RMS(Int)= 0.00000691 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000691 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05513 -0.00024 0.00038 -0.00251 -0.00213 2.05300 R2 2.05758 -0.00010 0.00044 -0.00240 -0.00196 2.05562 R3 2.05882 0.00001 0.00046 -0.00217 -0.00171 2.05711 R4 2.86104 0.00176 0.00093 0.00117 0.00210 2.86314 R5 2.87751 0.00274 0.00111 0.00372 0.00483 2.88234 R6 2.86577 0.00124 0.00095 -0.00061 0.00035 2.86612 R7 2.81492 -0.00030 0.00129 -0.00712 -0.00583 2.80909 R8 2.05944 -0.00025 0.00041 -0.00267 -0.00226 2.05718 R9 2.06427 -0.00009 0.00043 -0.00231 -0.00188 2.06238 R10 2.87640 0.00186 0.00108 0.00094 0.00202 2.87842 R11 2.06366 0.00018 0.00036 -0.00122 -0.00086 2.06279 R12 2.86242 0.00135 0.00092 -0.00009 0.00083 2.86326 R13 2.70319 0.00032 0.00098 -0.00394 -0.00296 2.70022 R14 2.05982 -0.00013 0.00048 -0.00268 -0.00220 2.05762 R15 2.06190 0.00002 0.00047 -0.00220 -0.00173 2.06016 R16 2.05720 0.00011 0.00045 -0.00189 -0.00144 2.05576 R17 2.05957 -0.00013 0.00045 -0.00252 -0.00207 2.05750 R18 2.05676 -0.00002 0.00042 -0.00211 -0.00169 2.05507 R19 2.05852 0.00007 0.00045 -0.00200 -0.00155 2.05697 R20 2.45985 -0.00367 0.00140 -0.01242 -0.01102 2.44883 R21 2.71111 -0.00289 0.00193 -0.01677 -0.01484 2.69628 R22 1.81822 -0.00037 0.00091 -0.00505 -0.00414 1.81407 A1 1.88209 -0.00037 -0.00014 -0.00048 -0.00062 1.88147 A2 1.90506 -0.00039 -0.00021 -0.00227 -0.00248 1.90258 A3 1.94551 0.00049 0.00024 0.00177 0.00201 1.94752 A4 1.90070 -0.00027 -0.00019 -0.00074 -0.00093 1.89977 A5 1.90994 0.00048 0.00021 0.00237 0.00258 1.91252 A6 1.91969 0.00003 0.00007 -0.00071 -0.00064 1.91905 A7 2.00329 0.00034 0.00028 0.00042 0.00065 2.00394 A8 1.95806 -0.00057 -0.00011 -0.00641 -0.00652 1.95154 A9 1.78998 0.00017 -0.00013 0.00435 0.00421 1.79419 A10 1.93547 -0.00006 0.00007 -0.00297 -0.00291 1.93256 A11 1.88454 0.00022 0.00001 0.00585 0.00586 1.89040 A12 1.88155 -0.00006 -0.00016 -0.00001 -0.00015 1.88140 A13 1.87712 -0.00085 -0.00009 -0.00407 -0.00416 1.87296 A14 1.89337 -0.00040 -0.00003 0.00049 0.00045 1.89382 A15 2.02695 0.00211 0.00054 0.00791 0.00845 2.03539 A16 1.86764 0.00017 -0.00022 -0.00319 -0.00342 1.86422 A17 1.89724 -0.00039 -0.00022 0.00002 -0.00019 1.89705 A18 1.89546 -0.00075 -0.00005 -0.00201 -0.00207 1.89339 A19 1.92768 -0.00010 0.00009 -0.00318 -0.00312 1.92456 A20 1.96086 -0.00054 0.00017 -0.00222 -0.00207 1.95879 A21 1.82269 0.00118 -0.00005 0.01071 0.01066 1.83335 A22 1.92211 0.00004 -0.00010 -0.00501 -0.00512 1.91699 A23 1.88339 -0.00022 -0.00022 0.00014 -0.00008 1.88332 A24 1.94364 -0.00031 0.00010 0.00035 0.00044 1.94408 A25 1.91905 0.00024 0.00017 0.00017 0.00034 1.91939 A26 1.93009 -0.00021 0.00019 -0.00210 -0.00191 1.92818 A27 1.92639 0.00077 0.00012 0.00442 0.00454 1.93093 A28 1.89613 -0.00011 -0.00014 -0.00076 -0.00089 1.89524 A29 1.88782 -0.00053 -0.00021 -0.00223 -0.00244 1.88538 A30 1.90355 -0.00020 -0.00015 0.00041 0.00026 1.90381 A31 1.91004 0.00007 0.00018 -0.00076 -0.00058 1.90946 A32 1.93197 0.00011 0.00021 -0.00034 -0.00013 1.93184 A33 1.92666 0.00041 0.00011 0.00215 0.00226 1.92893 A34 1.89940 -0.00015 -0.00013 -0.00079 -0.00092 1.89848 A35 1.89396 -0.00024 -0.00018 -0.00052 -0.00070 1.89326 A36 1.90118 -0.00021 -0.00020 0.00021 0.00001 1.90118 A37 1.96589 0.00534 0.00063 0.01735 0.01799 1.98388 A38 1.86663 0.00649 0.00045 0.02262 0.02307 1.88971 A39 1.74623 0.00461 0.00021 0.02649 0.02670 1.77293 D1 1.01001 0.00043 -0.00002 0.01905 0.01903 1.02905 D2 -3.04315 0.00013 0.00022 0.00948 0.00971 -3.03344 D3 -1.02877 -0.00010 -0.00009 0.00908 0.00899 -1.01978 D4 -1.07030 0.00028 -0.00013 0.01700 0.01687 -1.05343 D5 1.15973 -0.00003 0.00011 0.00743 0.00754 1.16727 D6 -3.10908 -0.00025 -0.00020 0.00702 0.00682 -3.10226 D7 3.12556 0.00029 -0.00007 0.01688 0.01680 -3.14082 D8 -0.92760 -0.00001 0.00017 0.00730 0.00747 -0.92012 D9 1.08678 -0.00024 -0.00014 0.00690 0.00676 1.09353 D10 -3.02053 -0.00062 -0.00051 -0.00916 -0.00967 -3.03020 D11 1.24828 -0.00017 -0.00019 -0.00356 -0.00375 1.24453 D12 -0.89135 -0.00036 -0.00049 -0.00692 -0.00742 -0.89876 D13 1.02126 -0.00005 -0.00065 0.00205 0.00141 1.02266 D14 -0.99312 0.00040 -0.00033 0.00766 0.00733 -0.98579 D15 -3.13275 0.00021 -0.00063 0.00430 0.00366 -3.12909 D16 -1.03652 -0.00007 -0.00051 0.00022 -0.00028 -1.03680 D17 -3.05090 0.00038 -0.00019 0.00583 0.00564 -3.04525 D18 1.09266 0.00018 -0.00049 0.00247 0.00197 1.09464 D19 -1.12620 -0.00003 -0.00018 0.00501 0.00482 -1.12139 D20 3.06359 0.00004 -0.00027 0.00668 0.00641 3.06999 D21 0.95719 -0.00003 -0.00022 0.00522 0.00499 0.96218 D22 1.13937 -0.00010 0.00016 -0.00230 -0.00213 1.13723 D23 -0.95403 -0.00003 0.00008 -0.00063 -0.00055 -0.95457 D24 -3.06043 -0.00010 0.00012 -0.00209 -0.00196 -3.06239 D25 -3.08422 0.00009 0.00012 0.00310 0.00322 -3.08101 D26 1.10557 0.00017 0.00004 0.00477 0.00481 1.11037 D27 -1.00083 0.00009 0.00008 0.00330 0.00339 -0.99744 D28 3.12996 0.00052 0.00084 0.03486 0.03570 -3.11752 D29 1.00795 -0.00005 0.00058 0.02943 0.03001 1.03796 D30 -1.08415 -0.00007 0.00058 0.02971 0.03029 -1.05386 D31 -0.55685 -0.00001 0.00008 0.03136 0.03145 -0.52541 D32 -2.71048 0.00040 0.00002 0.04180 0.04182 -2.66866 D33 1.46383 0.00032 -0.00016 0.03581 0.03564 1.49947 D34 1.56166 0.00003 0.00017 0.03154 0.03172 1.59338 D35 -0.59197 0.00044 0.00011 0.04198 0.04209 -0.54987 D36 -2.70085 0.00036 -0.00007 0.03599 0.03592 -2.66493 D37 -2.69538 -0.00039 -0.00023 0.02668 0.02645 -2.66892 D38 1.43418 0.00003 -0.00029 0.03712 0.03683 1.47101 D39 -0.67470 -0.00005 -0.00047 0.03113 0.03065 -0.64405 D40 1.15369 -0.00052 0.00002 -0.01046 -0.01044 1.14325 D41 -0.94024 -0.00041 -0.00004 -0.00830 -0.00833 -0.94857 D42 -3.04819 -0.00054 -0.00006 -0.01035 -0.01040 -3.05859 D43 -1.00304 -0.00003 -0.00015 -0.00107 -0.00123 -1.00427 D44 -3.09697 0.00008 -0.00021 0.00109 0.00088 -3.09609 D45 1.07825 -0.00005 -0.00022 -0.00096 -0.00119 1.07707 D46 -3.09174 0.00042 0.00013 0.00183 0.00195 -3.08979 D47 1.09751 0.00053 0.00007 0.00399 0.00406 1.10157 D48 -1.01044 0.00040 0.00006 0.00194 0.00199 -1.00845 D49 -2.88052 -0.00013 0.00008 0.00227 0.00236 -2.87817 D50 -0.82916 0.00024 0.00006 0.00403 0.00409 -0.82506 D51 1.28236 -0.00005 -0.00015 -0.00186 -0.00201 1.28034 D52 -2.02129 0.00008 -0.00471 0.04521 0.04050 -1.98079 Item Value Threshold Converged? Maximum Force 0.006487 0.000450 NO RMS Force 0.001138 0.000300 NO Maximum Displacement 0.091315 0.001800 NO RMS Displacement 0.027436 0.001200 NO Predicted change in Energy=-3.306142D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.108601 1.747179 1.079663 2 6 0 0.911540 1.783647 0.348758 3 1 0 0.578774 2.404569 -0.480101 4 1 0 1.785633 2.244973 0.804976 5 6 0 1.263685 0.401314 -0.161832 6 6 0 0.113298 -0.347960 -0.826395 7 1 0 0.464155 -1.355933 -1.040805 8 1 0 -0.098075 0.123824 -1.787552 9 6 0 -1.186575 -0.440926 -0.037848 10 1 0 -0.979446 -0.442253 1.033903 11 6 0 -1.994374 -1.668530 -0.406887 12 1 0 -1.457019 -2.569168 -0.114174 13 1 0 -2.167995 -1.701594 -1.482657 14 1 0 -2.952630 -1.665945 0.108072 15 6 0 2.480771 0.427755 -1.066451 16 1 0 2.254631 1.006926 -1.960245 17 1 0 2.760264 -0.580225 -1.363955 18 1 0 3.323788 0.892524 -0.558367 19 8 0 1.637077 -0.323599 1.081060 20 8 0 2.009997 -1.547785 0.877191 21 8 0 -1.894649 0.761082 -0.346969 22 8 0 -2.943797 0.920142 0.606849 23 1 0 -3.722795 0.814538 0.055899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086399 0.000000 3 H 1.756726 1.087789 0.000000 4 H 1.770787 1.088574 1.770142 0.000000 5 C 2.164920 1.515108 2.140894 2.146211 0.000000 6 C 2.832435 2.561625 2.813006 3.490183 1.525269 7 H 3.775197 3.462370 3.803801 4.256728 2.121264 8 H 3.301351 2.887587 2.714654 3.843024 2.138775 9 C 2.777430 3.082252 3.377704 4.093706 2.593939 10 H 2.445313 2.999981 3.581152 3.862545 2.678251 11 C 4.277780 4.575244 4.818358 5.574277 3.867720 12 H 4.744183 4.977086 5.386689 5.876698 4.028433 13 H 4.862346 4.998452 5.040876 6.036541 4.235946 14 H 4.686635 5.185502 5.420871 6.183210 4.703586 15 C 3.460329 2.510726 2.805208 2.699581 1.516685 16 H 3.794003 2.781849 2.636803 3.065806 2.140801 17 H 4.291782 3.455294 3.801196 3.692683 2.155984 18 H 3.708234 2.726888 3.134886 2.460435 2.154657 19 O 2.573784 2.345881 3.316644 2.587635 1.486506 20 O 3.809605 3.547434 4.417210 3.800074 2.331424 21 O 2.649656 3.066655 2.972641 4.131995 3.184146 22 O 3.197605 3.959277 3.974102 4.915480 4.308476 23 H 4.074004 4.743628 4.617249 5.740213 5.008308 6 7 8 9 10 6 C 0.000000 7 H 1.088615 0.000000 8 H 1.091367 1.750261 0.000000 9 C 1.523194 2.137305 2.136642 0.000000 10 H 2.159558 2.687603 3.009629 1.091583 0.000000 11 C 2.522335 2.558111 2.952069 1.515170 2.147023 12 H 2.811925 2.453874 3.449512 2.146714 2.463722 13 H 2.732637 2.691269 2.776631 2.154053 3.054777 14 H 3.465578 3.618072 3.865895 2.154278 2.499608 15 C 2.502856 2.692385 2.694960 3.906668 4.140230 16 H 2.776083 3.103913 2.518913 4.199260 4.639429 17 H 2.710968 2.445049 2.974092 4.165994 4.444569 18 H 3.452228 3.669578 3.716308 4.732061 4.778575 19 O 2.441492 2.635104 3.382289 3.039529 2.619637 20 O 2.817668 2.470859 3.786701 3.504356 3.191165 21 O 2.343432 3.244552 2.389362 1.428897 2.047539 22 O 3.606675 4.416947 3.803342 2.314297 2.428409 23 H 4.104322 4.841927 4.124802 2.831499 3.172062 11 12 13 14 15 11 C 0.000000 12 H 1.088844 0.000000 13 H 1.090192 1.769440 0.000000 14 H 1.087862 1.761265 1.774075 0.000000 15 C 4.985614 5.039303 5.130144 5.940112 0.000000 16 H 5.255951 5.474740 5.208051 6.207877 1.088782 17 H 4.970610 4.827352 5.055620 5.998567 1.087496 18 H 5.904641 5.919184 6.143569 6.810530 1.088502 19 O 4.148525 4.005571 4.790626 4.879960 2.426552 20 O 4.206949 3.747830 4.800850 5.023263 2.811072 21 O 2.432395 3.366939 2.725670 2.686419 4.446691 22 O 2.937735 3.860786 3.441134 2.633763 5.698098 23 H 3.060594 4.075798 3.333988 2.597821 6.316130 16 17 18 19 20 16 H 0.000000 17 H 1.769258 0.000000 18 H 1.766761 1.770740 0.000000 19 O 3.376567 2.702870 2.647955 0.000000 20 O 3.825890 2.553783 3.121214 1.295864 0.000000 21 O 4.458657 4.949907 5.224370 3.960920 4.698478 22 O 5.798375 6.218640 6.375038 4.770344 5.541104 23 H 6.311218 6.781696 7.073736 5.574455 6.254598 21 22 23 21 O 0.000000 22 O 1.426808 0.000000 23 H 1.872773 0.959967 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 0.098132 -1.733814 -1.106153 2 6 0 0.896514 -1.785437 -0.371180 3 1 0 0.552715 -2.410661 0.449906 4 1 0 1.768388 -2.251445 -0.826884 5 6 0 1.259939 -0.411675 0.154416 6 6 0 0.113568 0.343144 0.819644 7 1 0 0.473536 1.345383 1.045528 8 1 0 -0.108062 -0.135453 1.775105 9 6 0 -1.180808 0.456929 0.024808 10 1 0 -0.967626 0.466200 -1.045716 11 6 0 -1.978035 1.689276 0.400958 12 1 0 -1.429820 2.587036 0.119769 13 1 0 -2.157381 1.714010 1.476013 14 1 0 -2.933344 1.701422 -0.119314 15 6 0 2.471560 -0.459178 1.065487 16 1 0 2.234443 -1.044366 1.952490 17 1 0 2.759700 0.543022 1.374063 18 1 0 3.312619 -0.927820 0.557715 19 8 0 1.647766 0.321006 -1.079468 20 8 0 2.032074 1.539308 -0.861956 21 8 0 -1.902917 -0.740564 0.318605 22 8 0 -2.948238 -0.879813 -0.642485 23 1 0 -3.729211 -0.771364 -0.094892 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0051523 0.8273770 0.7182590 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 602.9291621636 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 = 602.9135005330 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.65D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.003207 0.001792 0.003061 Ang= -0.55 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.186574695 A.U. after 15 cycles NFock= 15 Conv=0.83D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, 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 -0.000727635 0.000015364 0.000638827 2 6 -0.000337446 -0.000087188 -0.000287238 3 1 -0.000203235 0.000251057 -0.000435276 4 1 0.000291969 0.000363874 0.000403004 5 6 0.000597205 -0.000235115 0.000742546 6 6 -0.000149096 0.000133500 0.000148011 7 1 0.000163916 -0.000732276 -0.000225440 8 1 0.000074932 0.000296782 -0.000497831 9 6 -0.000366997 0.000184945 0.000396973 10 1 0.000011938 0.000024325 0.000827809 11 6 -0.000057430 -0.000260076 -0.000020933 12 1 0.000171694 -0.000629909 0.000177483 13 1 -0.000214585 -0.000124274 -0.000673143 14 1 -0.000642114 -0.000149965 0.000303887 15 6 0.000186700 -0.000036228 -0.000609982 16 1 -0.000001627 0.000306455 -0.000520116 17 1 0.000346166 -0.000467559 -0.000262325 18 1 0.000486750 0.000172201 0.000230942 19 8 -0.000735883 0.001325654 0.000402551 20 8 -0.000100222 -0.001006461 -0.000571073 21 8 -0.000158176 0.001107487 0.000668489 22 8 0.002780636 0.000064907 0.000451690 23 1 -0.001417461 -0.000517500 -0.001288852 ------------------------------------------------------------------- Cartesian Forces: Max 0.002780636 RMS 0.000605128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001945613 RMS 0.000520603 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= -2.32D-04 DEPred=-3.31D-04 R= 7.01D-01 TightC=F SS= 1.41D+00 RLast= 1.43D-01 DXNew= 8.2344D-01 4.2771D-01 Trust test= 7.01D-01 RLast= 1.43D-01 DXMaxT set to 4.90D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00276 0.00286 0.00342 0.00385 0.00414 Eigenvalues --- 0.00425 0.00478 0.01121 0.03135 0.03750 Eigenvalues --- 0.04236 0.04744 0.04921 0.05574 0.05605 Eigenvalues --- 0.05618 0.05725 0.05757 0.05777 0.06211 Eigenvalues --- 0.06990 0.07514 0.08926 0.12666 0.14983 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16017 0.16067 0.16163 Eigenvalues --- 0.16864 0.17121 0.19718 0.21829 0.24437 Eigenvalues --- 0.25453 0.28786 0.29101 0.29623 0.29778 Eigenvalues --- 0.30552 0.32907 0.33935 0.34016 0.34080 Eigenvalues --- 0.34126 0.34177 0.34208 0.34222 0.34270 Eigenvalues --- 0.34302 0.34355 0.34498 0.36394 0.37581 Eigenvalues --- 0.40568 0.53922 0.59646 RFO step: Lambda=-1.64310302D-04 EMin= 2.76339041D-03 Quartic linear search produced a step of -0.21655. Iteration 1 RMS(Cart)= 0.02559449 RMS(Int)= 0.00040421 Iteration 2 RMS(Cart)= 0.00046171 RMS(Int)= 0.00000269 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05300 0.00097 0.00046 0.00113 0.00159 2.05459 R2 2.05562 0.00054 0.00042 0.00026 0.00069 2.05631 R3 2.05711 0.00056 0.00037 0.00043 0.00080 2.05791 R4 2.86314 0.00083 -0.00045 0.00315 0.00270 2.86584 R5 2.88234 0.00003 -0.00105 0.00240 0.00136 2.88370 R6 2.86612 0.00151 -0.00008 0.00410 0.00403 2.87015 R7 2.80909 -0.00051 0.00126 -0.00403 -0.00277 2.80632 R8 2.05718 0.00078 0.00049 0.00066 0.00114 2.05833 R9 2.06238 0.00055 0.00041 0.00035 0.00076 2.06314 R10 2.87842 0.00037 -0.00044 0.00196 0.00152 2.87994 R11 2.06279 0.00082 0.00019 0.00143 0.00161 2.06441 R12 2.86326 0.00139 -0.00018 0.00400 0.00382 2.86707 R13 2.70022 -0.00001 0.00064 -0.00144 -0.00080 2.69942 R14 2.05762 0.00065 0.00048 0.00041 0.00089 2.05851 R15 2.06016 0.00070 0.00038 0.00076 0.00113 2.06129 R16 2.05576 0.00071 0.00031 0.00090 0.00121 2.05697 R17 2.05750 0.00059 0.00045 0.00033 0.00078 2.05828 R18 2.05507 0.00059 0.00037 0.00052 0.00089 2.05596 R19 2.05697 0.00056 0.00033 0.00051 0.00085 2.05782 R20 2.44883 0.00101 0.00239 -0.00405 -0.00166 2.44716 R21 2.69628 -0.00161 0.00321 -0.01048 -0.00727 2.68901 R22 1.81407 0.00195 0.00090 0.00085 0.00175 1.81582 A1 1.88147 -0.00001 0.00013 -0.00087 -0.00074 1.88074 A2 1.90258 -0.00018 0.00054 -0.00200 -0.00147 1.90111 A3 1.94752 0.00000 -0.00044 0.00071 0.00027 1.94779 A4 1.89977 -0.00003 0.00020 -0.00011 0.00009 1.89986 A5 1.91252 -0.00013 -0.00056 0.00058 0.00003 1.91254 A6 1.91905 0.00034 0.00014 0.00162 0.00175 1.92080 A7 2.00394 -0.00064 -0.00014 -0.00454 -0.00467 1.99926 A8 1.95154 0.00033 0.00141 0.00015 0.00156 1.95309 A9 1.79419 0.00018 -0.00091 0.00243 0.00151 1.79570 A10 1.93256 0.00029 0.00063 0.00023 0.00086 1.93342 A11 1.89040 -0.00034 -0.00127 -0.00132 -0.00259 1.88781 A12 1.88140 0.00019 0.00003 0.00371 0.00374 1.88513 A13 1.87296 0.00071 0.00090 0.00261 0.00352 1.87648 A14 1.89382 0.00011 -0.00010 -0.00234 -0.00244 1.89138 A15 2.03539 -0.00145 -0.00183 -0.00143 -0.00326 2.03214 A16 1.86422 -0.00023 0.00074 -0.00096 -0.00022 1.86400 A17 1.89705 0.00034 0.00004 0.00253 0.00257 1.89962 A18 1.89339 0.00059 0.00045 -0.00039 0.00005 1.89344 A19 1.92456 0.00014 0.00067 -0.00050 0.00018 1.92474 A20 1.95879 0.00055 0.00045 0.00149 0.00194 1.96074 A21 1.83335 -0.00109 -0.00231 -0.00047 -0.00278 1.83057 A22 1.91699 -0.00032 0.00111 -0.00186 -0.00074 1.91624 A23 1.88332 0.00000 0.00002 -0.00194 -0.00193 1.88139 A24 1.94408 0.00067 -0.00010 0.00323 0.00314 1.94722 A25 1.91939 0.00017 -0.00007 0.00099 0.00092 1.92031 A26 1.92818 0.00015 0.00041 -0.00008 0.00033 1.92851 A27 1.93093 0.00013 -0.00098 0.00268 0.00170 1.93263 A28 1.89524 -0.00013 0.00019 -0.00079 -0.00060 1.89464 A29 1.88538 -0.00019 0.00053 -0.00232 -0.00180 1.88359 A30 1.90381 -0.00015 -0.00006 -0.00061 -0.00066 1.90315 A31 1.90946 0.00013 0.00013 0.00043 0.00056 1.91002 A32 1.93184 0.00029 0.00003 0.00140 0.00143 1.93327 A33 1.92893 0.00000 -0.00049 0.00094 0.00045 1.92938 A34 1.89848 -0.00017 0.00020 -0.00098 -0.00078 1.89771 A35 1.89326 -0.00008 0.00015 -0.00083 -0.00068 1.89259 A36 1.90118 -0.00018 0.00000 -0.00104 -0.00105 1.90014 A37 1.98388 -0.00112 -0.00389 0.00521 0.00132 1.98520 A38 1.88971 -0.00094 -0.00500 0.00820 0.00321 1.89292 A39 1.77293 -0.00049 -0.00578 0.01046 0.00467 1.77760 D1 1.02905 -0.00031 -0.00412 0.00081 -0.00331 1.02574 D2 -3.03344 -0.00016 -0.00210 -0.00262 -0.00472 -3.03816 D3 -1.01978 0.00030 -0.00195 0.00311 0.00116 -1.01862 D4 -1.05343 -0.00021 -0.00365 0.00107 -0.00258 -1.05601 D5 1.16727 -0.00007 -0.00163 -0.00236 -0.00399 1.16328 D6 -3.10226 0.00040 -0.00148 0.00337 0.00189 -3.10037 D7 -3.14082 -0.00030 -0.00364 -0.00015 -0.00379 3.13857 D8 -0.92012 -0.00016 -0.00162 -0.00358 -0.00520 -0.92532 D9 1.09353 0.00030 -0.00146 0.00215 0.00069 1.09422 D10 -3.03020 0.00022 0.00209 -0.00379 -0.00170 -3.03190 D11 1.24453 0.00007 0.00081 -0.00285 -0.00203 1.24250 D12 -0.89876 0.00024 0.00161 0.00061 0.00221 -0.89655 D13 1.02266 0.00005 -0.00030 -0.00040 -0.00071 1.02196 D14 -0.98579 -0.00010 -0.00159 0.00055 -0.00104 -0.98683 D15 -3.12909 0.00007 -0.00079 0.00400 0.00321 -3.12588 D16 -1.03680 -0.00015 0.00006 -0.00423 -0.00417 -1.04097 D17 -3.04525 -0.00030 -0.00122 -0.00329 -0.00450 -3.04976 D18 1.09464 -0.00013 -0.00043 0.00017 -0.00026 1.09438 D19 -1.12139 0.00032 -0.00104 0.00679 0.00575 -1.11564 D20 3.06999 0.00026 -0.00139 0.00685 0.00546 3.07546 D21 0.96218 0.00030 -0.00108 0.00661 0.00554 0.96771 D22 1.13723 -0.00004 0.00046 0.00096 0.00142 1.13865 D23 -0.95457 -0.00009 0.00012 0.00102 0.00113 -0.95344 D24 -3.06239 -0.00006 0.00043 0.00078 0.00120 -3.06119 D25 -3.08101 -0.00017 -0.00070 0.00172 0.00103 -3.07998 D26 1.11037 -0.00022 -0.00104 0.00178 0.00074 1.11111 D27 -0.99744 -0.00019 -0.00073 0.00155 0.00081 -0.99663 D28 -3.11752 -0.00070 -0.00773 -0.05572 -0.06345 3.10221 D29 1.03796 0.00010 -0.00650 -0.05114 -0.05763 0.98032 D30 -1.05386 -0.00016 -0.00656 -0.05277 -0.05932 -1.11319 D31 -0.52541 -0.00014 -0.00681 -0.02534 -0.03215 -0.55755 D32 -2.66866 -0.00023 -0.00906 -0.02363 -0.03269 -2.70135 D33 1.49947 -0.00066 -0.00772 -0.02810 -0.03582 1.46365 D34 1.59338 0.00005 -0.00687 -0.02088 -0.02775 1.56563 D35 -0.54987 -0.00004 -0.00912 -0.01917 -0.02829 -0.57816 D36 -2.66493 -0.00047 -0.00778 -0.02364 -0.03142 -2.69635 D37 -2.66892 0.00028 -0.00573 -0.02088 -0.02661 -2.69553 D38 1.47101 0.00019 -0.00797 -0.01917 -0.02715 1.44386 D39 -0.64405 -0.00024 -0.00664 -0.02364 -0.03028 -0.67432 D40 1.14325 0.00033 0.00226 -0.00265 -0.00039 1.14287 D41 -0.94857 0.00028 0.00180 -0.00225 -0.00045 -0.94902 D42 -3.05859 0.00029 0.00225 -0.00321 -0.00096 -3.05955 D43 -1.00427 -0.00001 0.00027 -0.00170 -0.00144 -1.00571 D44 -3.09609 -0.00006 -0.00019 -0.00131 -0.00150 -3.09759 D45 1.07707 -0.00006 0.00026 -0.00227 -0.00201 1.07506 D46 -3.08979 -0.00024 -0.00042 -0.00012 -0.00054 -3.09033 D47 1.10157 -0.00028 -0.00088 0.00028 -0.00060 1.10098 D48 -1.00845 -0.00028 -0.00043 -0.00068 -0.00111 -1.00956 D49 -2.87817 0.00024 -0.00051 0.00181 0.00130 -2.87687 D50 -0.82506 -0.00014 -0.00089 0.00008 -0.00080 -0.82587 D51 1.28034 -0.00012 0.00044 -0.00150 -0.00106 1.27928 D52 -1.98079 0.00048 -0.00877 0.08603 0.07726 -1.90352 Item Value Threshold Converged? Maximum Force 0.001946 0.000450 NO RMS Force 0.000521 0.000300 NO Maximum Displacement 0.110808 0.001800 NO RMS Displacement 0.025773 0.001200 NO Predicted change in Energy=-9.772569D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.089906 1.750420 1.059575 2 6 0 0.898191 1.787889 0.333378 3 1 0 0.564535 2.398269 -0.503392 4 1 0 1.763787 2.263122 0.792526 5 6 0 1.267417 0.403253 -0.162945 6 6 0 0.122840 -0.359447 -0.823907 7 1 0 0.478076 -1.367806 -1.032282 8 1 0 -0.089049 0.106073 -1.788453 9 6 0 -1.177708 -0.449131 -0.034539 10 1 0 -0.969191 -0.470557 1.037599 11 6 0 -2.004765 -1.660824 -0.421375 12 1 0 -1.479844 -2.574431 -0.144991 13 1 0 -2.182100 -1.674419 -1.497568 14 1 0 -2.962277 -1.655000 0.096290 15 6 0 2.488169 0.431955 -1.066130 16 1 0 2.260897 1.004167 -1.964612 17 1 0 2.776352 -0.575910 -1.357379 18 1 0 3.327514 0.905658 -0.559261 19 8 0 1.637430 -0.308730 1.086663 20 8 0 1.951360 -1.551890 0.905051 21 8 0 -1.865702 0.769483 -0.321216 22 8 0 -2.909095 0.932817 0.632447 23 1 0 -3.691884 0.779592 0.096652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087240 0.000000 3 H 1.757227 1.088152 0.000000 4 H 1.770891 1.088999 1.770840 0.000000 5 C 2.167013 1.516535 2.142436 2.149051 0.000000 6 C 2.828450 2.559596 2.811195 3.490477 1.525988 7 H 3.774901 3.464092 3.804014 4.262232 2.124961 8 H 3.293504 2.881895 2.707899 3.840223 2.137895 9 C 2.764409 3.073919 3.370893 4.085676 2.592621 10 H 2.460672 3.013905 3.599601 3.873271 2.684635 11 C 4.268190 4.570604 4.804608 5.574306 3.877419 12 H 4.755988 4.991364 5.388476 5.899322 4.051465 13 H 4.840507 4.982783 5.011903 6.026507 4.242300 14 H 4.673395 5.178118 5.406201 6.178358 4.711042 15 C 3.465348 2.514997 2.807745 2.707860 1.518817 16 H 3.796815 2.784232 2.637486 3.071465 2.143386 17 H 4.297729 3.460303 3.803573 3.702362 2.159241 18 H 3.717036 2.734364 3.140870 2.472910 2.157192 19 O 2.575978 2.347280 3.317713 2.591700 1.485042 20 O 3.793961 3.548253 4.417098 3.821278 2.330446 21 O 2.587127 3.017408 2.931242 4.079775 3.158418 22 O 3.137661 3.913568 3.937484 4.861189 4.284429 23 H 4.021400 4.705474 4.593176 5.696441 4.980330 6 7 8 9 10 6 C 0.000000 7 H 1.089221 0.000000 8 H 1.091767 1.750927 0.000000 9 C 1.523998 2.140345 2.137673 0.000000 10 H 2.161038 2.680307 3.015580 1.092437 0.000000 11 C 2.526325 2.573629 2.942923 1.517190 2.148896 12 H 2.817033 2.465092 3.438078 2.149508 2.466895 13 H 2.737831 2.717911 2.763264 2.156522 3.057368 14 H 3.470327 3.632105 3.861227 2.157758 2.502271 15 C 2.505947 2.698288 2.696294 3.908855 4.146510 16 H 2.780636 3.110296 2.521874 4.202530 4.649898 17 H 2.715249 2.452521 2.976818 4.171400 4.447035 18 H 3.455498 3.675824 3.717950 4.733689 4.785980 19 O 2.438613 2.637360 3.379213 3.033448 2.612100 20 O 2.784727 2.440842 3.763917 3.448185 3.117126 21 O 2.341255 3.250679 2.397789 1.428474 2.046414 22 O 3.603268 4.420081 3.807483 2.313515 2.428339 23 H 4.086190 4.824352 4.121610 2.801437 3.140272 11 12 13 14 15 11 C 0.000000 12 H 1.089315 0.000000 13 H 1.090790 1.769929 0.000000 14 H 1.088504 1.761016 1.774665 0.000000 15 C 4.998188 5.062803 5.141436 5.950963 0.000000 16 H 5.261143 5.487305 5.208951 6.212892 1.089196 17 H 4.991215 4.855839 5.080612 6.017429 1.087965 18 H 5.919378 5.949229 6.155734 6.822623 1.088950 19 O 4.167483 4.045709 4.809590 4.893933 2.430410 20 O 4.173990 3.731131 4.782581 4.980819 2.847694 21 O 2.436342 3.370712 2.730671 2.693493 4.430013 22 O 2.941994 3.866259 3.444295 2.643311 5.680359 23 H 3.011702 4.025044 3.292894 2.541567 6.298092 16 17 18 19 20 16 H 0.000000 17 H 1.769482 0.000000 18 H 1.767028 1.770823 0.000000 19 O 3.379747 2.709589 2.653336 0.000000 20 O 3.855412 2.598410 3.174516 1.294983 0.000000 21 O 4.447993 4.942912 5.200452 3.926398 4.632760 22 O 5.786071 6.209668 6.349503 4.734832 5.465538 23 H 6.303558 6.766806 7.051103 5.528666 6.159182 21 22 23 21 O 0.000000 22 O 1.422962 0.000000 23 H 1.873408 0.960892 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 0.083279 -1.735994 -1.077533 2 6 0 0.890077 -1.783144 -0.350248 3 1 0 0.551814 -2.398141 0.481275 4 1 0 1.754030 -2.259324 -0.811505 5 6 0 1.265533 -0.404241 0.157236 6 6 0 0.123723 0.359296 0.822007 7 1 0 0.483765 1.364199 1.038664 8 1 0 -0.092256 -0.112446 1.782615 9 6 0 -1.174952 0.461674 0.031101 10 1 0 -0.964435 0.490176 -1.040482 11 6 0 -1.996456 1.674634 0.425720 12 1 0 -1.466363 2.587600 0.157204 13 1 0 -2.175618 1.680960 1.501677 14 1 0 -2.953070 1.677676 -0.093627 15 6 0 2.484525 -0.446093 1.062283 16 1 0 2.252732 -1.023941 1.955990 17 1 0 2.777366 0.558031 1.361691 18 1 0 3.322320 -0.920245 0.553272 19 8 0 1.641403 0.315307 -1.086276 20 8 0 1.961393 1.555418 -0.894665 21 8 0 -1.869700 -0.755525 0.307307 22 8 0 -2.912233 -0.906231 -0.649372 23 1 0 -3.695169 -0.753054 -0.113778 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9883801 0.8372572 0.7260025 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 603.8030502122 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 = 603.7873354624 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.66D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.001536 -0.001916 -0.004075 Ang= 0.55 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.186623754 A.U. after 15 cycles NFock= 15 Conv=0.68D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, 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 -0.000064399 -0.000086546 0.000081672 2 6 0.000245588 -0.000073406 0.000239180 3 1 -0.000057476 0.000070561 -0.000230195 4 1 0.000342788 0.000165868 0.000131552 5 6 -0.000758827 -0.000268883 0.000097673 6 6 -0.000385391 0.000209959 -0.000583246 7 1 -0.000128467 -0.000198940 0.000117671 8 1 -0.000072696 0.000189778 -0.000302674 9 6 0.000423488 -0.000285328 0.000725291 10 1 0.000043150 -0.000114143 0.000256484 11 6 0.000311910 0.000337411 -0.000344159 12 1 0.000124043 -0.000220341 0.000143557 13 1 -0.000150186 -0.000064639 -0.000302595 14 1 -0.000302135 -0.000066292 0.000237583 15 6 -0.000087253 -0.000178181 0.000367473 16 1 -0.000059078 0.000129117 -0.000251401 17 1 0.000114229 -0.000468649 -0.000078880 18 1 0.000187831 0.000114567 0.000191614 19 8 -0.000221700 0.002223360 0.000891419 20 8 0.000784529 -0.001641022 -0.000763262 21 8 -0.000302559 0.000322504 -0.000874069 22 8 0.000867034 0.000122247 0.001088167 23 1 -0.000854425 -0.000219001 -0.000838856 ------------------------------------------------------------------- Cartesian Forces: Max 0.002223360 RMS 0.000510215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001873665 RMS 0.000309865 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= -4.91D-05 DEPred=-9.77D-05 R= 5.02D-01 TightC=F SS= 1.41D+00 RLast= 1.60D-01 DXNew= 8.2344D-01 4.8098D-01 Trust test= 5.02D-01 RLast= 1.60D-01 DXMaxT set to 4.90D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00276 0.00290 0.00379 0.00392 0.00414 Eigenvalues --- 0.00422 0.00584 0.01122 0.03223 0.03795 Eigenvalues --- 0.04226 0.04747 0.05028 0.05569 0.05597 Eigenvalues --- 0.05602 0.05718 0.05750 0.05766 0.06259 Eigenvalues --- 0.07382 0.08070 0.08940 0.12614 0.14650 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16021 0.16048 0.16347 Eigenvalues --- 0.16916 0.17286 0.19774 0.22250 0.23634 Eigenvalues --- 0.25926 0.28492 0.29063 0.29628 0.29774 Eigenvalues --- 0.30423 0.32975 0.33936 0.34013 0.34084 Eigenvalues --- 0.34123 0.34177 0.34212 0.34237 0.34275 Eigenvalues --- 0.34308 0.34375 0.34550 0.35077 0.37531 Eigenvalues --- 0.40390 0.53208 0.61107 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.21475684D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.65135 0.34865 Iteration 1 RMS(Cart)= 0.01240431 RMS(Int)= 0.00020897 Iteration 2 RMS(Cart)= 0.00021042 RMS(Int)= 0.00000083 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05459 0.00011 -0.00055 0.00117 0.00062 2.05521 R2 2.05631 0.00023 -0.00024 0.00089 0.00065 2.05696 R3 2.05791 0.00040 -0.00028 0.00121 0.00093 2.05884 R4 2.86584 0.00003 -0.00094 0.00144 0.00050 2.86634 R5 2.88370 0.00060 -0.00047 0.00168 0.00120 2.88490 R6 2.87015 -0.00002 -0.00140 0.00217 0.00077 2.87092 R7 2.80632 -0.00003 0.00096 -0.00107 -0.00010 2.80622 R8 2.05833 0.00012 -0.00040 0.00097 0.00057 2.05890 R9 2.06314 0.00036 -0.00026 0.00114 0.00087 2.06401 R10 2.87994 -0.00008 -0.00053 0.00064 0.00011 2.88004 R11 2.06441 0.00026 -0.00056 0.00136 0.00080 2.06521 R12 2.86707 0.00009 -0.00133 0.00222 0.00089 2.86797 R13 2.69942 0.00046 0.00028 0.00048 0.00076 2.70018 R14 2.05851 0.00028 -0.00031 0.00110 0.00079 2.05929 R15 2.06129 0.00032 -0.00039 0.00127 0.00087 2.06217 R16 2.05697 0.00038 -0.00042 0.00137 0.00095 2.05793 R17 2.05828 0.00029 -0.00027 0.00104 0.00077 2.05905 R18 2.05596 0.00049 -0.00031 0.00138 0.00107 2.05703 R19 2.05782 0.00028 -0.00029 0.00104 0.00074 2.05856 R20 2.44716 0.00187 0.00058 0.00156 0.00214 2.44930 R21 2.68901 0.00015 0.00253 -0.00260 -0.00006 2.68894 R22 1.81582 0.00120 -0.00061 0.00251 0.00190 1.81772 A1 1.88074 0.00009 0.00026 -0.00007 0.00019 1.88093 A2 1.90111 0.00006 0.00051 -0.00041 0.00011 1.90122 A3 1.94779 -0.00009 -0.00009 -0.00025 -0.00034 1.94745 A4 1.89986 0.00004 -0.00003 0.00021 0.00018 1.90004 A5 1.91254 -0.00009 -0.00001 -0.00047 -0.00047 1.91207 A6 1.92080 -0.00001 -0.00061 0.00097 0.00035 1.92116 A7 1.99926 0.00020 0.00163 -0.00055 0.00108 2.00035 A8 1.95309 0.00016 -0.00054 0.00119 0.00065 1.95374 A9 1.79570 -0.00018 -0.00053 -0.00002 -0.00055 1.79515 A10 1.93342 -0.00027 -0.00030 -0.00017 -0.00047 1.93295 A11 1.88781 0.00046 0.00090 0.00076 0.00167 1.88947 A12 1.88513 -0.00039 -0.00130 -0.00129 -0.00259 1.88254 A13 1.87648 -0.00009 -0.00123 0.00121 -0.00002 1.87646 A14 1.89138 -0.00004 0.00085 -0.00034 0.00051 1.89189 A15 2.03214 0.00037 0.00114 -0.00129 -0.00016 2.03198 A16 1.86400 0.00010 0.00008 0.00038 0.00046 1.86446 A17 1.89962 -0.00028 -0.00090 -0.00058 -0.00148 1.89814 A18 1.89344 -0.00008 -0.00002 0.00075 0.00074 1.89418 A19 1.92474 0.00011 -0.00006 0.00113 0.00107 1.92581 A20 1.96074 -0.00020 -0.00068 -0.00007 -0.00074 1.95999 A21 1.83057 0.00008 0.00097 -0.00242 -0.00145 1.82912 A22 1.91624 0.00003 0.00026 -0.00004 0.00022 1.91646 A23 1.88139 0.00015 0.00067 0.00091 0.00158 1.88297 A24 1.94722 -0.00015 -0.00109 0.00048 -0.00062 1.94660 A25 1.92031 -0.00008 -0.00032 0.00013 -0.00019 1.92013 A26 1.92851 0.00018 -0.00012 0.00112 0.00100 1.92951 A27 1.93263 0.00000 -0.00059 0.00053 -0.00006 1.93257 A28 1.89464 -0.00001 0.00021 -0.00008 0.00012 1.89477 A29 1.88359 -0.00004 0.00063 -0.00136 -0.00073 1.88286 A30 1.90315 -0.00006 0.00023 -0.00041 -0.00018 1.90297 A31 1.91002 0.00005 -0.00019 0.00060 0.00041 1.91043 A32 1.93327 -0.00006 -0.00050 0.00053 0.00003 1.93330 A33 1.92938 -0.00009 -0.00016 -0.00023 -0.00038 1.92899 A34 1.89771 0.00002 0.00027 -0.00024 0.00003 1.89774 A35 1.89259 0.00004 0.00024 -0.00010 0.00014 1.89272 A36 1.90014 0.00004 0.00036 -0.00059 -0.00022 1.89992 A37 1.98520 -0.00111 -0.00046 -0.00274 -0.00320 1.98199 A38 1.89292 -0.00040 -0.00112 -0.00050 -0.00162 1.89130 A39 1.77760 -0.00038 -0.00163 -0.00039 -0.00201 1.77559 D1 1.02574 0.00021 0.00115 0.00018 0.00134 1.02707 D2 -3.03816 0.00015 0.00165 0.00053 0.00218 -3.03599 D3 -1.01862 -0.00033 -0.00040 -0.00046 -0.00086 -1.01948 D4 -1.05601 0.00021 0.00090 0.00072 0.00162 -1.05439 D5 1.16328 0.00015 0.00139 0.00107 0.00246 1.16574 D6 -3.10037 -0.00033 -0.00066 0.00009 -0.00057 -3.10094 D7 3.13857 0.00022 0.00132 0.00016 0.00148 3.14006 D8 -0.92532 0.00016 0.00181 0.00051 0.00232 -0.92300 D9 1.09422 -0.00032 -0.00024 -0.00047 -0.00071 1.09351 D10 -3.03190 0.00007 0.00059 0.00175 0.00234 -3.02956 D11 1.24250 0.00002 0.00071 0.00085 0.00156 1.24405 D12 -0.89655 -0.00011 -0.00077 0.00105 0.00028 -0.89627 D13 1.02196 -0.00008 0.00025 0.00071 0.00095 1.02291 D14 -0.98683 -0.00014 0.00036 -0.00019 0.00017 -0.98666 D15 -3.12588 -0.00027 -0.00112 0.00001 -0.00111 -3.12698 D16 -1.04097 0.00026 0.00145 0.00190 0.00336 -1.03761 D17 -3.04976 0.00021 0.00157 0.00101 0.00258 -3.04718 D18 1.09438 0.00008 0.00009 0.00121 0.00130 1.09568 D19 -1.11564 -0.00019 -0.00200 0.00032 -0.00168 -1.11732 D20 3.07546 -0.00020 -0.00191 -0.00010 -0.00201 3.07345 D21 0.96771 -0.00016 -0.00193 0.00044 -0.00149 0.96622 D22 1.13865 -0.00001 -0.00049 0.00042 -0.00008 1.13857 D23 -0.95344 -0.00002 -0.00039 0.00000 -0.00040 -0.95384 D24 -3.06119 0.00002 -0.00042 0.00053 0.00011 -3.06107 D25 -3.07998 0.00016 -0.00036 0.00047 0.00011 -3.07987 D26 1.11111 0.00014 -0.00026 0.00004 -0.00021 1.11090 D27 -0.99663 0.00019 -0.00028 0.00058 0.00030 -0.99633 D28 3.10221 0.00046 0.02212 0.02609 0.04821 -3.13276 D29 0.98032 0.00011 0.02009 0.02637 0.04647 1.02679 D30 -1.11319 0.00039 0.02068 0.02687 0.04755 -1.06563 D31 -0.55755 0.00006 0.01121 -0.00114 0.01007 -0.54749 D32 -2.70135 0.00009 0.01140 -0.00186 0.00953 -2.69182 D33 1.46365 0.00033 0.01249 -0.00085 0.01164 1.47529 D34 1.56563 -0.00002 0.00967 -0.00091 0.00876 1.57439 D35 -0.57816 0.00001 0.00986 -0.00164 0.00823 -0.56994 D36 -2.69635 0.00025 0.01095 -0.00062 0.01033 -2.68601 D37 -2.69553 -0.00009 0.00928 -0.00037 0.00891 -2.68662 D38 1.44386 -0.00007 0.00946 -0.00109 0.00837 1.45224 D39 -0.67432 0.00018 0.01056 -0.00007 0.01048 -0.66384 D40 1.14287 0.00009 0.00014 -0.00053 -0.00039 1.14247 D41 -0.94902 0.00003 0.00016 -0.00122 -0.00106 -0.95008 D42 -3.05955 -0.00001 0.00033 -0.00179 -0.00146 -3.06101 D43 -1.00571 0.00007 0.00050 -0.00191 -0.00141 -1.00711 D44 -3.09759 0.00001 0.00052 -0.00260 -0.00208 -3.09967 D45 1.07506 -0.00003 0.00070 -0.00317 -0.00247 1.07259 D46 -3.09033 -0.00005 0.00019 -0.00332 -0.00314 -3.09346 D47 1.10098 -0.00010 0.00021 -0.00401 -0.00380 1.09717 D48 -1.00956 -0.00014 0.00039 -0.00459 -0.00420 -1.01376 D49 -2.87687 -0.00019 -0.00045 -0.00174 -0.00219 -2.87906 D50 -0.82587 0.00004 0.00028 -0.00123 -0.00095 -0.82682 D51 1.27928 0.00009 0.00037 -0.00040 -0.00003 1.27925 D52 -1.90352 -0.00001 -0.02694 0.04222 0.01528 -1.88824 Item Value Threshold Converged? Maximum Force 0.001874 0.000450 NO RMS Force 0.000310 0.000300 NO Maximum Displacement 0.092294 0.001800 NO RMS Displacement 0.012382 0.001200 NO Predicted change in Energy=-3.967663D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.094414 1.749182 1.067742 2 6 0 0.901695 1.786555 0.339933 3 1 0 0.568200 2.400347 -0.494854 4 1 0 1.769980 2.258037 0.799038 5 6 0 1.265368 0.401983 -0.161449 6 6 0 0.117969 -0.355696 -0.824761 7 1 0 0.469611 -1.365410 -1.034256 8 1 0 -0.092279 0.112285 -1.788998 9 6 0 -1.182690 -0.443697 -0.035280 10 1 0 -0.975546 -0.458606 1.037667 11 6 0 -2.006795 -1.659659 -0.416837 12 1 0 -1.479324 -2.570864 -0.135778 13 1 0 -2.184892 -1.679337 -1.493279 14 1 0 -2.964506 -1.654310 0.101525 15 6 0 2.486568 0.427990 -1.064797 16 1 0 2.261709 1.002837 -1.962695 17 1 0 2.771497 -0.580895 -1.357836 18 1 0 3.327720 0.897771 -0.556434 19 8 0 1.636371 -0.314039 1.085489 20 8 0 2.000200 -1.542401 0.888851 21 8 0 -1.872826 0.771730 -0.332146 22 8 0 -2.918746 0.937011 0.618357 23 1 0 -3.698836 0.763737 0.082931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087568 0.000000 3 H 1.757894 1.088498 0.000000 4 H 1.771626 1.089492 1.771633 0.000000 5 C 2.167254 1.516800 2.142582 2.149908 0.000000 6 C 2.830660 2.561245 2.811995 3.492487 1.526625 7 H 3.776222 3.465541 3.805469 4.263953 2.125723 8 H 3.297764 2.885050 2.710400 3.843201 2.139169 9 C 2.767015 3.075625 3.371262 4.088241 2.593084 10 H 2.453578 3.008590 3.592406 3.869756 2.683317 11 C 4.270743 4.572571 4.808360 5.575906 3.875905 12 H 4.752674 4.988251 5.388341 5.894925 4.046210 13 H 4.848588 4.989999 5.021970 6.033129 4.243814 14 H 4.676999 5.181109 5.410722 6.181290 4.710555 15 C 3.466363 2.516106 2.809833 2.708589 1.519224 16 H 3.799703 2.786745 2.641129 3.073190 2.144343 17 H 4.298775 3.461705 3.806187 3.703333 2.160050 18 H 3.717138 2.734778 3.142686 2.472687 2.157571 19 O 2.575816 2.346934 3.317584 2.591425 1.484987 20 O 3.807695 3.548235 4.417071 3.808464 2.328892 21 O 2.604828 3.029773 2.938957 4.093741 3.164508 22 O 3.152887 3.923648 3.942002 4.874619 4.289658 23 H 4.041001 4.719861 4.606508 5.714340 4.983363 6 7 8 9 10 6 C 0.000000 7 H 1.089524 0.000000 8 H 1.092229 1.751839 0.000000 9 C 1.524054 2.139534 2.138607 0.000000 10 H 2.162176 2.683959 3.015977 1.092861 0.000000 11 C 2.526132 2.569120 2.947538 1.517662 2.149787 12 H 2.816561 2.461449 3.443301 2.150100 2.468279 13 H 2.738999 2.712129 2.770630 2.158003 3.059149 14 H 3.470743 3.628584 3.865828 2.158510 2.502405 15 C 2.506400 2.699135 2.697144 3.909373 4.146401 16 H 2.781389 3.111625 2.522799 4.203722 4.649496 17 H 2.715896 2.453334 2.977854 4.171759 4.449014 18 H 3.456252 3.676831 3.719220 4.734442 4.785292 19 O 2.440560 2.638186 3.381221 3.036451 2.616352 20 O 2.808474 2.464217 3.779859 3.491698 3.170461 21 O 2.340304 3.247666 2.393247 1.428874 2.048225 22 O 3.602128 4.417379 3.803216 2.312463 2.428908 23 H 4.079833 4.812205 4.115308 2.793360 3.133999 11 12 13 14 15 11 C 0.000000 12 H 1.089731 0.000000 13 H 1.091253 1.770722 0.000000 14 H 1.089008 1.761292 1.775337 0.000000 15 C 4.996843 5.058112 5.142661 5.950671 0.000000 16 H 5.262954 5.486738 5.214084 6.215686 1.089602 17 H 4.988114 4.850039 5.078456 6.015288 1.088533 18 H 5.917515 5.942731 6.156952 6.821887 1.089341 19 O 4.164172 4.036372 4.807924 4.892093 2.428409 20 O 4.215991 3.770237 4.817499 5.027993 2.817044 21 O 2.436549 3.371400 2.730082 2.695460 4.433875 22 O 2.940404 3.865985 3.441341 2.642755 5.684147 23 H 2.997602 4.011686 3.277968 2.527159 6.299938 16 17 18 19 20 16 H 0.000000 17 H 1.770295 0.000000 18 H 1.767764 1.771464 0.000000 19 O 3.378851 2.707316 2.650483 0.000000 20 O 3.831180 2.562615 3.131389 1.296113 0.000000 21 O 4.450447 4.944832 5.206906 3.937390 4.674009 22 O 5.788202 6.211944 6.356100 4.746833 5.515132 23 H 6.306334 6.763804 7.056857 5.534541 6.200547 21 22 23 21 O 0.000000 22 O 1.422928 0.000000 23 H 1.872609 0.961896 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 0.081812 -1.736542 -1.084090 2 6 0 0.885454 -1.785047 -0.352919 3 1 0 0.542631 -2.400031 0.477198 4 1 0 1.751437 -2.262105 -0.810609 5 6 0 1.259525 -0.406457 0.157223 6 6 0 0.116147 0.358293 0.819361 7 1 0 0.476065 1.363653 1.035630 8 1 0 -0.102682 -0.112684 1.780224 9 6 0 -1.180110 0.462262 0.024597 10 1 0 -0.968041 0.480777 -1.047331 11 6 0 -1.994761 1.683752 0.408788 12 1 0 -1.457730 2.591514 0.134783 13 1 0 -2.177484 1.699538 1.484518 14 1 0 -2.950153 1.689841 -0.113828 15 6 0 2.476384 -0.448292 1.065820 16 1 0 2.242264 -1.025654 1.959729 17 1 0 2.769211 0.556422 1.365332 18 1 0 3.315471 -0.923148 0.558762 19 8 0 1.642632 0.312524 -1.084340 20 8 0 2.016794 1.536474 -0.879743 21 8 0 -1.882650 -0.748296 0.312115 22 8 0 -2.925776 -0.899103 -0.643850 23 1 0 -3.706636 -0.721436 -0.110992 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9996810 0.8315676 0.7218095 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 603.3143172307 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 = 603.2986162603 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.66D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.001146 0.001497 0.002547 Ang= 0.36 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.186654469 A.U. after 16 cycles NFock= 16 Conv=0.24D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, 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 -0.000017922 -0.000063976 -0.000021060 2 6 0.000065957 -0.000044585 -0.000025185 3 1 -0.000037585 -0.000012886 -0.000022307 4 1 0.000046058 -0.000041855 -0.000021333 5 6 0.000329134 0.000019518 0.000019963 6 6 -0.000024788 -0.000077428 -0.000032953 7 1 0.000119455 -0.000081862 0.000035884 8 1 -0.000022689 0.000002740 0.000009426 9 6 0.000410869 -0.000165630 0.000132830 10 1 -0.000040753 -0.000017809 -0.000057591 11 6 0.000125305 0.000222887 -0.000149308 12 1 -0.000011818 -0.000008050 0.000051858 13 1 -0.000018407 0.000002901 0.000006488 14 1 -0.000049202 -0.000091303 0.000077432 15 6 -0.000127987 0.000028952 -0.000156075 16 1 -0.000026245 0.000044509 -0.000009474 17 1 -0.000044092 0.000054685 0.000050332 18 1 -0.000014219 0.000015638 0.000066653 19 8 -0.000383170 0.001027709 0.000340367 20 8 0.000091777 -0.000967773 -0.000283822 21 8 0.000014955 -0.000010472 -0.000122505 22 8 -0.000114073 0.000095122 0.000158546 23 1 -0.000270558 0.000068966 -0.000048168 ------------------------------------------------------------------- Cartesian Forces: Max 0.001027709 RMS 0.000209511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000986979 RMS 0.000141384 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= -3.07D-05 DEPred=-3.97D-05 R= 7.74D-01 TightC=F SS= 1.41D+00 RLast= 8.95D-02 DXNew= 8.2344D-01 2.6841D-01 Trust test= 7.74D-01 RLast= 8.95D-02 DXMaxT set to 4.90D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00276 0.00302 0.00384 0.00404 0.00422 Eigenvalues --- 0.00567 0.00677 0.01120 0.03218 0.03789 Eigenvalues --- 0.04228 0.04743 0.04952 0.05570 0.05575 Eigenvalues --- 0.05599 0.05690 0.05748 0.05766 0.06261 Eigenvalues --- 0.07444 0.08343 0.08996 0.12660 0.14683 Eigenvalues --- 0.15971 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16022 0.16152 0.16465 Eigenvalues --- 0.17231 0.17369 0.19789 0.22185 0.23449 Eigenvalues --- 0.25837 0.29028 0.29133 0.29637 0.29843 Eigenvalues --- 0.30974 0.33055 0.33937 0.34013 0.34076 Eigenvalues --- 0.34099 0.34166 0.34188 0.34213 0.34260 Eigenvalues --- 0.34278 0.34352 0.34621 0.34973 0.37644 Eigenvalues --- 0.41341 0.51283 0.59418 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.49265442D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.70824 0.19780 0.09396 Iteration 1 RMS(Cart)= 0.00635894 RMS(Int)= 0.00003512 Iteration 2 RMS(Cart)= 0.00003616 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05521 0.00000 -0.00033 0.00047 0.00014 2.05535 R2 2.05696 0.00002 -0.00026 0.00046 0.00021 2.05717 R3 2.05884 0.00001 -0.00035 0.00060 0.00025 2.05909 R4 2.86634 -0.00019 -0.00040 0.00005 -0.00035 2.86599 R5 2.88490 -0.00009 -0.00048 0.00054 0.00006 2.88497 R6 2.87092 -0.00014 -0.00060 0.00043 -0.00018 2.87074 R7 2.80622 -0.00005 0.00029 -0.00030 -0.00001 2.80621 R8 2.05890 0.00011 -0.00027 0.00062 0.00034 2.05925 R9 2.06401 0.00000 -0.00033 0.00054 0.00022 2.06423 R10 2.88004 -0.00001 -0.00017 0.00015 -0.00003 2.88002 R11 2.06521 -0.00006 -0.00039 0.00044 0.00006 2.06526 R12 2.86797 -0.00012 -0.00062 0.00050 -0.00011 2.86785 R13 2.70018 0.00031 -0.00015 0.00091 0.00076 2.70094 R14 2.05929 0.00001 -0.00031 0.00054 0.00023 2.05952 R15 2.06217 0.00000 -0.00036 0.00057 0.00021 2.06238 R16 2.05793 0.00008 -0.00039 0.00077 0.00038 2.05831 R17 2.05905 0.00004 -0.00030 0.00056 0.00027 2.05932 R18 2.05703 -0.00007 -0.00040 0.00052 0.00013 2.05716 R19 2.05856 0.00003 -0.00030 0.00053 0.00023 2.05879 R20 2.44930 0.00099 -0.00047 0.00216 0.00170 2.45100 R21 2.68894 0.00038 0.00070 0.00024 0.00094 2.68988 R22 1.81772 0.00023 -0.00072 0.00148 0.00077 1.81849 A1 1.88093 0.00003 0.00001 0.00008 0.00009 1.88102 A2 1.90122 0.00008 0.00011 0.00029 0.00039 1.90161 A3 1.94745 -0.00008 0.00007 -0.00054 -0.00046 1.94699 A4 1.90004 0.00005 -0.00006 0.00037 0.00031 1.90034 A5 1.91207 0.00000 0.00014 -0.00027 -0.00013 1.91193 A6 1.92116 -0.00007 -0.00027 0.00009 -0.00018 1.92098 A7 2.00035 0.00015 0.00012 0.00056 0.00068 2.00103 A8 1.95374 -0.00013 -0.00034 0.00030 -0.00003 1.95371 A9 1.79515 0.00000 0.00002 -0.00020 -0.00018 1.79497 A10 1.93295 -0.00003 0.00006 -0.00029 -0.00023 1.93272 A11 1.88947 -0.00021 -0.00024 -0.00062 -0.00087 1.88861 A12 1.88254 0.00021 0.00040 0.00021 0.00062 1.88316 A13 1.87646 -0.00008 -0.00033 -0.00047 -0.00079 1.87566 A14 1.89189 0.00006 0.00008 0.00053 0.00062 1.89251 A15 2.03198 -0.00005 0.00035 -0.00058 -0.00023 2.03175 A16 1.86446 0.00001 -0.00011 0.00054 0.00043 1.86488 A17 1.89814 0.00007 0.00019 -0.00052 -0.00033 1.89781 A18 1.89418 -0.00001 -0.00022 0.00059 0.00037 1.89454 A19 1.92581 0.00003 -0.00033 0.00088 0.00055 1.92636 A20 1.95999 -0.00009 0.00003 -0.00063 -0.00060 1.95939 A21 1.82912 0.00009 0.00069 -0.00078 -0.00009 1.82903 A22 1.91646 0.00002 0.00001 0.00002 0.00002 1.91648 A23 1.88297 0.00001 -0.00028 0.00103 0.00075 1.88372 A24 1.94660 -0.00005 -0.00011 -0.00046 -0.00057 1.94603 A25 1.92013 -0.00003 -0.00003 -0.00026 -0.00029 1.91983 A26 1.92951 0.00002 -0.00032 0.00078 0.00045 1.92996 A27 1.93257 0.00007 -0.00014 0.00032 0.00018 1.93275 A28 1.89477 0.00002 0.00002 0.00017 0.00019 1.89496 A29 1.88286 -0.00006 0.00038 -0.00102 -0.00064 1.88222 A30 1.90297 -0.00002 0.00012 -0.00003 0.00008 1.90305 A31 1.91043 -0.00002 -0.00017 0.00024 0.00007 1.91050 A32 1.93330 -0.00003 -0.00014 0.00001 -0.00014 1.93316 A33 1.92899 -0.00008 0.00007 -0.00057 -0.00050 1.92849 A34 1.89774 0.00004 0.00006 0.00025 0.00031 1.89805 A35 1.89272 0.00004 0.00002 0.00016 0.00018 1.89290 A36 1.89992 0.00005 0.00016 -0.00006 0.00010 1.90002 A37 1.98199 -0.00038 0.00081 -0.00272 -0.00191 1.98008 A38 1.89130 0.00048 0.00017 0.00047 0.00064 1.89194 A39 1.77559 0.00024 0.00015 0.00005 0.00020 1.77579 D1 1.02707 -0.00005 -0.00008 0.00077 0.00070 1.02777 D2 -3.03599 -0.00007 -0.00019 0.00111 0.00092 -3.03507 D3 -1.01948 0.00012 0.00014 0.00138 0.00152 -1.01796 D4 -1.05439 -0.00003 -0.00023 0.00119 0.00095 -1.05343 D5 1.16574 -0.00005 -0.00034 0.00152 0.00118 1.16692 D6 -3.10094 0.00014 -0.00001 0.00179 0.00178 -3.09916 D7 3.14006 -0.00005 -0.00008 0.00085 0.00077 3.14083 D8 -0.92300 -0.00007 -0.00019 0.00118 0.00099 -0.92201 D9 1.09351 0.00012 0.00014 0.00145 0.00159 1.09510 D10 -3.02956 0.00000 -0.00052 0.00195 0.00143 -3.02813 D11 1.24405 -0.00001 -0.00026 0.00129 0.00103 1.24508 D12 -0.89627 -0.00001 -0.00029 0.00050 0.00021 -0.89606 D13 1.02291 0.00007 -0.00021 0.00132 0.00111 1.02402 D14 -0.98666 0.00006 0.00005 0.00067 0.00071 -0.98594 D15 -3.12698 0.00006 0.00002 -0.00013 -0.00010 -3.12709 D16 -1.03761 -0.00005 -0.00059 0.00161 0.00102 -1.03659 D17 -3.04718 -0.00006 -0.00033 0.00095 0.00062 -3.04656 D18 1.09568 -0.00006 -0.00036 0.00016 -0.00019 1.09548 D19 -1.11732 0.00001 -0.00005 0.00049 0.00044 -1.11688 D20 3.07345 -0.00002 0.00007 0.00003 0.00010 3.07356 D21 0.96622 0.00000 -0.00008 0.00048 0.00040 0.96662 D22 1.13857 0.00009 -0.00011 0.00125 0.00114 1.13971 D23 -0.95384 0.00006 0.00001 0.00079 0.00080 -0.95304 D24 -3.06107 0.00008 -0.00015 0.00124 0.00110 -3.05998 D25 -3.07987 -0.00005 -0.00013 0.00046 0.00033 -3.07954 D26 1.11090 -0.00007 -0.00001 0.00000 -0.00001 1.11089 D27 -0.99633 -0.00006 -0.00016 0.00045 0.00029 -0.99605 D28 -3.13276 -0.00008 -0.00810 -0.00794 -0.01604 3.13438 D29 1.02679 -0.00016 -0.00814 -0.00818 -0.01632 1.01046 D30 -1.06563 -0.00014 -0.00830 -0.00761 -0.01591 -1.08154 D31 -0.54749 0.00002 0.00008 0.00529 0.00538 -0.54211 D32 -2.69182 0.00004 0.00029 0.00508 0.00537 -2.68644 D33 1.47529 0.00009 -0.00003 0.00649 0.00646 1.48175 D34 1.57439 -0.00006 0.00005 0.00385 0.00391 1.57830 D35 -0.56994 -0.00005 0.00026 0.00364 0.00390 -0.56603 D36 -2.68601 0.00001 -0.00006 0.00505 0.00499 -2.68103 D37 -2.68662 -0.00002 -0.00010 0.00453 0.00443 -2.68219 D38 1.45224 0.00000 0.00011 0.00432 0.00442 1.45666 D39 -0.66384 0.00006 -0.00021 0.00572 0.00551 -0.65833 D40 1.14247 0.00000 0.00015 -0.00159 -0.00144 1.14103 D41 -0.95008 -0.00001 0.00035 -0.00213 -0.00178 -0.95186 D42 -3.06101 -0.00005 0.00051 -0.00282 -0.00230 -3.06331 D43 -1.00711 0.00001 0.00055 -0.00229 -0.00175 -1.00886 D44 -3.09967 0.00000 0.00075 -0.00283 -0.00208 -3.10175 D45 1.07259 -0.00004 0.00091 -0.00352 -0.00261 1.06998 D46 -3.09346 0.00002 0.00097 -0.00329 -0.00233 -3.09579 D47 1.09717 0.00001 0.00117 -0.00383 -0.00266 1.09451 D48 -1.01376 -0.00003 0.00133 -0.00452 -0.00319 -1.01695 D49 -2.87906 -0.00007 0.00052 -0.00247 -0.00195 -2.88101 D50 -0.82682 0.00001 0.00035 -0.00137 -0.00102 -0.82784 D51 1.27925 0.00001 0.00011 -0.00096 -0.00086 1.27839 D52 -1.88824 -0.00017 -0.01172 -0.00755 -0.01927 -1.90751 Item Value Threshold Converged? Maximum Force 0.000987 0.000450 NO RMS Force 0.000141 0.000300 YES Maximum Displacement 0.035229 0.001800 NO RMS Displacement 0.006352 0.001200 NO Predicted change in Energy=-7.929210D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.098030 1.747391 1.071891 2 6 0 0.904013 1.786264 0.342611 3 1 0 0.568900 2.401541 -0.490577 4 1 0 1.773578 2.256533 0.800856 5 6 0 1.266167 0.402622 -0.161872 6 6 0 0.118076 -0.353890 -0.825393 7 1 0 0.469855 -1.363647 -1.035396 8 1 0 -0.092947 0.114756 -1.789268 9 6 0 -1.181727 -0.442866 -0.034638 10 1 0 -0.974296 -0.454011 1.038329 11 6 0 -2.002299 -1.662307 -0.412445 12 1 0 -1.471001 -2.571093 -0.130298 13 1 0 -2.182627 -1.684960 -1.488568 14 1 0 -2.959052 -1.659783 0.108126 15 6 0 2.486352 0.429661 -1.066402 16 1 0 2.261106 1.006915 -1.962829 17 1 0 2.770153 -0.578923 -1.361807 18 1 0 3.328248 0.897632 -0.557335 19 8 0 1.637127 -0.316177 1.083475 20 8 0 1.981558 -1.550584 0.883865 21 8 0 -1.876008 0.769570 -0.335980 22 8 0 -2.924048 0.934928 0.612919 23 1 0 -3.704297 0.774985 0.072868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087644 0.000000 3 H 1.758106 1.088609 0.000000 4 H 1.772046 1.089626 1.772027 0.000000 5 C 2.166822 1.516616 2.142407 2.149720 0.000000 6 C 2.831161 2.561678 2.812071 3.492805 1.526658 7 H 3.775906 3.465449 3.805690 4.263475 2.125292 8 H 3.299727 2.886655 2.711831 3.844460 2.139738 9 C 2.767564 3.075980 3.370938 4.088843 2.592918 10 H 2.448914 3.005146 3.587922 3.867073 2.682159 11 C 4.270911 4.572681 4.809577 5.575541 3.874222 12 H 4.749359 4.985067 5.386843 5.890697 4.041790 13 H 4.851636 4.992991 5.026566 6.035593 4.244090 14 H 4.677972 5.182036 5.412877 6.181844 4.709447 15 C 3.465947 2.515847 2.810072 2.707796 1.519131 16 H 3.799569 2.786421 2.641225 3.072001 2.144416 17 H 4.298240 3.461449 3.806274 3.702714 2.159919 18 H 3.716285 2.734316 3.143279 2.471496 2.157222 19 O 2.574348 2.346613 3.317339 2.591781 1.484982 20 O 3.802587 3.548044 4.416332 3.813697 2.328167 21 O 2.614395 3.036885 2.943604 4.101578 3.168317 22 O 3.162864 3.930890 3.945800 4.883611 4.294363 23 H 4.049852 4.725671 4.606882 5.721194 4.989917 6 7 8 9 10 6 C 0.000000 7 H 1.089706 0.000000 8 H 1.092343 1.752354 0.000000 9 C 1.524040 2.139410 2.138951 0.000000 10 H 2.162582 2.685767 3.015887 1.092891 0.000000 11 C 2.525564 2.566868 2.949444 1.517601 2.149772 12 H 2.815015 2.458464 3.444560 2.149925 2.468692 13 H 2.739485 2.710031 2.774195 2.158358 3.059495 14 H 3.470667 3.626671 3.868287 2.158738 2.501684 15 C 2.506147 2.698737 2.697126 3.909047 4.145703 16 H 2.781749 3.112600 2.523418 4.203913 4.648557 17 H 2.715123 2.452287 2.976786 4.171001 4.449400 18 H 3.455919 3.675914 3.719561 4.733923 4.783824 19 O 2.439819 2.636159 3.381052 3.035155 2.615447 20 O 2.797536 2.450256 3.771282 3.475206 3.156486 21 O 2.340525 3.246979 2.391680 1.429278 2.049137 22 O 3.603375 4.418027 3.802409 2.313726 2.431390 23 H 4.085555 4.819288 4.116466 2.803226 3.145703 11 12 13 14 15 11 C 0.000000 12 H 1.089851 0.000000 13 H 1.091362 1.771028 0.000000 14 H 1.089209 1.761144 1.775641 0.000000 15 C 4.995196 5.053856 5.142880 5.949599 0.000000 16 H 5.263560 5.485338 5.217075 6.216927 1.089743 17 H 4.985109 4.844868 5.076359 6.012716 1.088600 18 H 5.915152 5.936936 6.156844 6.820070 1.089466 19 O 4.158758 4.027201 4.804112 4.886864 2.428874 20 O 4.190945 3.740337 4.794469 5.002331 2.824842 21 O 2.436354 3.371403 2.728954 2.696659 4.436130 22 O 2.940514 3.867286 3.439442 2.643589 5.687517 23 H 3.012095 4.028042 3.287079 2.546513 6.304072 16 17 18 19 20 16 H 0.000000 17 H 1.770660 0.000000 18 H 1.768093 1.771684 0.000000 19 O 3.379333 2.707802 2.650563 0.000000 20 O 3.837006 2.570808 3.143947 1.297011 0.000000 21 O 4.451818 4.945460 5.210536 3.941550 4.663899 22 O 5.790119 6.214114 6.360982 4.752999 5.506010 23 H 6.307446 6.768298 7.061791 5.544616 6.196364 21 22 23 21 O 0.000000 22 O 1.423425 0.000000 23 H 1.873452 0.962301 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 0.087445 -1.733114 -1.093726 2 6 0 0.890225 -1.784556 -0.361696 3 1 0 0.546572 -2.403261 0.465454 4 1 0 1.757465 -2.258829 -0.820220 5 6 0 1.262364 -0.408009 0.154785 6 6 0 0.118287 0.353333 0.819715 7 1 0 0.477963 1.358365 1.038813 8 1 0 -0.100521 -0.120827 1.779147 9 6 0 -1.177618 0.459629 0.024712 10 1 0 -0.965933 0.477185 -1.047339 11 6 0 -1.989079 1.683215 0.408746 12 1 0 -1.448853 2.589490 0.135622 13 1 0 -2.173382 1.699194 1.484315 14 1 0 -2.943789 1.692973 -0.115478 15 6 0 2.478748 -0.452552 1.063731 16 1 0 2.245041 -1.034673 1.954830 17 1 0 2.770107 0.551243 1.367961 18 1 0 3.318538 -0.923899 0.554300 19 8 0 1.644356 0.317055 -1.083575 20 8 0 1.998667 1.546864 -0.873170 21 8 0 -1.883519 -0.749010 0.314074 22 8 0 -2.929256 -0.898005 -0.640061 23 1 0 -3.710184 -0.735438 -0.101779 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9976295 0.8328486 0.7220166 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 603.3261235261 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 = 603.3104246836 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.66D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001492 -0.000500 -0.000447 Ang= -0.19 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.186659839 A.U. after 14 cycles NFock= 14 Conv=0.63D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, 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 -0.000004553 -0.000019148 -0.000034345 2 6 -0.000014756 0.000033310 -0.000110104 3 1 0.000013777 -0.000016861 0.000045372 4 1 -0.000069491 -0.000039069 -0.000027401 5 6 -0.000009748 -0.000043783 0.000040778 6 6 0.000015838 -0.000024186 -0.000110538 7 1 0.000025928 0.000121316 0.000006068 8 1 -0.000006083 -0.000011607 0.000116774 9 6 -0.000044808 -0.000126854 -0.000069390 10 1 -0.000063967 0.000030752 -0.000089833 11 6 -0.000044093 0.000025402 0.000048465 12 1 -0.000005050 0.000038384 -0.000007111 13 1 0.000032416 0.000029599 0.000085590 14 1 0.000051672 0.000007474 -0.000028835 15 6 0.000013598 0.000028824 -0.000006579 16 1 0.000004925 -0.000028280 0.000064264 17 1 -0.000041361 0.000063263 0.000032741 18 1 -0.000034793 -0.000017873 -0.000022042 19 8 -0.000054319 0.000124522 -0.000114100 20 8 0.000129491 -0.000220600 0.000113856 21 8 0.000139057 0.000079014 -0.000005148 22 8 -0.000235409 -0.000050913 -0.000028795 23 1 0.000201729 0.000017312 0.000100314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000235409 RMS 0.000074807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000382457 RMS 0.000072331 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= -5.37D-06 DEPred=-7.93D-06 R= 6.77D-01 TightC=F SS= 1.41D+00 RLast= 3.83D-02 DXNew= 8.2344D-01 1.1484D-01 Trust test= 6.77D-01 RLast= 3.83D-02 DXMaxT set to 4.90D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00277 0.00353 0.00382 0.00403 0.00426 Eigenvalues --- 0.00566 0.00729 0.01109 0.03301 0.03816 Eigenvalues --- 0.04226 0.04685 0.05179 0.05558 0.05575 Eigenvalues --- 0.05601 0.05683 0.05750 0.05768 0.06367 Eigenvalues --- 0.07447 0.08349 0.08990 0.12656 0.14703 Eigenvalues --- 0.15904 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16011 0.16075 0.16099 0.16641 Eigenvalues --- 0.17341 0.17752 0.19892 0.22156 0.24651 Eigenvalues --- 0.28377 0.29111 0.29356 0.29678 0.29879 Eigenvalues --- 0.31022 0.33086 0.33956 0.34021 0.34044 Eigenvalues --- 0.34140 0.34175 0.34204 0.34238 0.34259 Eigenvalues --- 0.34331 0.34494 0.34681 0.35816 0.37394 Eigenvalues --- 0.40971 0.49801 0.56162 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.16747271D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.69795 0.23066 0.05531 0.01608 Iteration 1 RMS(Cart)= 0.00389399 RMS(Int)= 0.00000651 Iteration 2 RMS(Cart)= 0.00000785 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05535 -0.00002 -0.00011 0.00007 -0.00004 2.05531 R2 2.05717 -0.00005 -0.00012 0.00005 -0.00007 2.05710 R3 2.05909 -0.00008 -0.00016 0.00002 -0.00014 2.05896 R4 2.86599 -0.00006 0.00003 -0.00026 -0.00024 2.86575 R5 2.88497 -0.00013 -0.00013 -0.00016 -0.00029 2.88468 R6 2.87074 -0.00008 -0.00007 -0.00021 -0.00028 2.87046 R7 2.80621 0.00006 0.00005 0.00012 0.00017 2.80638 R8 2.05925 -0.00011 -0.00016 0.00000 -0.00016 2.05908 R9 2.06423 -0.00011 -0.00014 -0.00005 -0.00019 2.06404 R10 2.88002 -0.00002 -0.00002 -0.00002 -0.00005 2.87997 R11 2.06526 -0.00010 -0.00010 -0.00012 -0.00022 2.06505 R12 2.86785 -0.00013 -0.00009 -0.00026 -0.00035 2.86750 R13 2.70094 -0.00003 -0.00027 0.00039 0.00012 2.70107 R14 2.05952 -0.00004 -0.00014 0.00009 -0.00005 2.05947 R15 2.06238 -0.00009 -0.00014 -0.00002 -0.00016 2.06221 R16 2.05831 -0.00006 -0.00020 0.00014 -0.00006 2.05824 R17 2.05932 -0.00007 -0.00015 0.00005 -0.00010 2.05921 R18 2.05716 -0.00008 -0.00013 -0.00003 -0.00016 2.05700 R19 2.05879 -0.00005 -0.00014 0.00007 -0.00006 2.05873 R20 2.45100 0.00023 -0.00064 0.00121 0.00057 2.45157 R21 2.68988 0.00007 -0.00016 0.00056 0.00040 2.69029 R22 1.81849 -0.00022 -0.00039 0.00021 -0.00018 1.81830 A1 1.88102 0.00000 -0.00003 -0.00001 -0.00004 1.88098 A2 1.90161 0.00002 -0.00010 0.00026 0.00016 1.90177 A3 1.94699 -0.00004 0.00016 -0.00043 -0.00027 1.94672 A4 1.90034 -0.00001 -0.00011 0.00019 0.00009 1.90043 A5 1.91193 0.00002 0.00007 0.00002 0.00010 1.91203 A6 1.92098 0.00000 0.00000 -0.00002 -0.00002 1.92096 A7 2.00103 -0.00017 -0.00021 -0.00057 -0.00078 2.00025 A8 1.95371 0.00003 -0.00006 -0.00015 -0.00021 1.95349 A9 1.79497 0.00004 0.00007 0.00008 0.00015 1.79511 A10 1.93272 0.00009 0.00009 0.00013 0.00022 1.93294 A11 1.88861 0.00007 0.00018 0.00028 0.00047 1.88907 A12 1.88316 -0.00006 -0.00006 0.00031 0.00025 1.88341 A13 1.87566 0.00005 0.00018 -0.00003 0.00015 1.87582 A14 1.89251 0.00003 -0.00018 -0.00004 -0.00022 1.89229 A15 2.03175 -0.00019 0.00013 -0.00075 -0.00061 2.03114 A16 1.86488 -0.00002 -0.00016 0.00047 0.00031 1.86519 A17 1.89781 0.00011 0.00017 0.00055 0.00071 1.89852 A18 1.89454 0.00003 -0.00016 -0.00010 -0.00026 1.89428 A19 1.92636 0.00000 -0.00024 0.00037 0.00013 1.92649 A20 1.95939 0.00008 0.00020 0.00016 0.00036 1.95976 A21 1.82903 -0.00006 0.00018 -0.00019 -0.00001 1.82901 A22 1.91648 -0.00004 -0.00001 -0.00011 -0.00012 1.91637 A23 1.88372 -0.00004 -0.00031 -0.00024 -0.00055 1.88317 A24 1.94603 0.00005 0.00017 -0.00001 0.00016 1.94619 A25 1.91983 -0.00001 0.00009 -0.00019 -0.00010 1.91973 A26 1.92996 -0.00005 -0.00021 0.00007 -0.00015 1.92982 A27 1.93275 0.00000 -0.00008 0.00014 0.00006 1.93281 A28 1.89496 0.00002 -0.00006 0.00017 0.00011 1.89507 A29 1.88222 0.00001 0.00027 -0.00029 -0.00001 1.88221 A30 1.90305 0.00002 0.00000 0.00009 0.00009 1.90314 A31 1.91050 -0.00001 -0.00006 -0.00001 -0.00006 1.91043 A32 1.93316 -0.00003 0.00002 -0.00021 -0.00020 1.93296 A33 1.92849 0.00001 0.00017 -0.00020 -0.00003 1.92846 A34 1.89805 0.00002 -0.00008 0.00021 0.00013 1.89818 A35 1.89290 0.00000 -0.00005 0.00012 0.00006 1.89297 A36 1.90002 0.00001 0.00000 0.00010 0.00011 1.90012 A37 1.98008 0.00038 0.00078 -0.00003 0.00075 1.98084 A38 1.89194 -0.00012 -0.00013 0.00003 -0.00010 1.89184 A39 1.77579 -0.00006 0.00001 -0.00012 -0.00011 1.77568 D1 1.02777 0.00000 -0.00025 -0.00042 -0.00067 1.02710 D2 -3.03507 0.00000 -0.00036 -0.00086 -0.00122 -3.03629 D3 -1.01796 -0.00003 -0.00042 -0.00052 -0.00094 -1.01890 D4 -1.05343 0.00001 -0.00036 -0.00015 -0.00051 -1.05395 D5 1.16692 0.00001 -0.00047 -0.00060 -0.00106 1.16586 D6 -3.09916 -0.00002 -0.00053 -0.00026 -0.00078 -3.09994 D7 3.14083 0.00000 -0.00028 -0.00039 -0.00067 3.14016 D8 -0.92201 0.00000 -0.00038 -0.00084 -0.00122 -0.92323 D9 1.09510 -0.00003 -0.00044 -0.00050 -0.00094 1.09416 D10 -3.02813 -0.00002 -0.00057 -0.00164 -0.00221 -3.03034 D11 1.24508 -0.00004 -0.00039 -0.00215 -0.00254 1.24255 D12 -0.89606 0.00002 -0.00012 -0.00145 -0.00157 -0.89763 D13 1.02402 0.00000 -0.00039 -0.00106 -0.00145 1.02257 D14 -0.98594 -0.00002 -0.00021 -0.00157 -0.00178 -0.98772 D15 -3.12709 0.00004 0.00006 -0.00088 -0.00082 -3.12791 D16 -1.03659 -0.00002 -0.00048 -0.00169 -0.00217 -1.03876 D17 -3.04656 -0.00004 -0.00030 -0.00219 -0.00249 -3.04905 D18 1.09548 0.00002 -0.00003 -0.00150 -0.00153 1.09395 D19 -1.11688 0.00005 -0.00011 0.00098 0.00087 -1.11600 D20 3.07356 0.00006 0.00002 0.00085 0.00088 3.07443 D21 0.96662 0.00006 -0.00010 0.00100 0.00089 0.96751 D22 1.13971 -0.00008 -0.00036 0.00018 -0.00018 1.13954 D23 -0.95304 -0.00007 -0.00023 0.00006 -0.00017 -0.95321 D24 -3.05998 -0.00007 -0.00036 0.00020 -0.00016 -3.06013 D25 -3.07954 0.00002 -0.00012 0.00079 0.00066 -3.07888 D26 1.11089 0.00003 0.00001 0.00066 0.00067 1.11156 D27 -0.99605 0.00002 -0.00012 0.00081 0.00068 -0.99536 D28 3.13438 -0.00002 0.00242 0.00219 0.00462 3.13900 D29 1.01046 0.00012 0.00254 0.00268 0.00522 1.01569 D30 -1.08154 0.00001 0.00236 0.00219 0.00456 -1.07698 D31 -0.54211 -0.00002 -0.00183 -0.00258 -0.00440 -0.54651 D32 -2.68644 -0.00003 -0.00178 -0.00283 -0.00460 -2.69105 D33 1.48175 -0.00009 -0.00221 -0.00279 -0.00499 1.47676 D34 1.57830 -0.00001 -0.00136 -0.00271 -0.00407 1.57423 D35 -0.56603 -0.00002 -0.00131 -0.00296 -0.00427 -0.57030 D36 -2.68103 -0.00008 -0.00174 -0.00292 -0.00466 -2.68568 D37 -2.68219 0.00004 -0.00155 -0.00192 -0.00346 -2.68565 D38 1.45666 0.00003 -0.00150 -0.00216 -0.00366 1.45300 D39 -0.65833 -0.00003 -0.00193 -0.00212 -0.00405 -0.66238 D40 1.14103 0.00000 0.00047 -0.00089 -0.00042 1.14061 D41 -0.95186 0.00001 0.00062 -0.00103 -0.00041 -0.95226 D42 -3.06331 0.00001 0.00082 -0.00128 -0.00047 -3.06378 D43 -1.00886 -0.00003 0.00065 -0.00141 -0.00076 -1.00961 D44 -3.10175 -0.00002 0.00080 -0.00154 -0.00074 -3.10249 D45 1.06998 -0.00002 0.00100 -0.00179 -0.00080 1.06918 D46 -3.09579 0.00001 0.00094 -0.00103 -0.00009 -3.09588 D47 1.09451 0.00002 0.00109 -0.00116 -0.00008 1.09443 D48 -1.01695 0.00002 0.00128 -0.00142 -0.00014 -1.01708 D49 -2.88101 0.00004 0.00073 -0.00126 -0.00054 -2.88155 D50 -0.82784 -0.00001 0.00039 -0.00104 -0.00066 -0.82849 D51 1.27839 -0.00005 0.00028 -0.00134 -0.00106 1.27733 D52 -1.90751 0.00002 0.00349 -0.00586 -0.00237 -1.90988 Item Value Threshold Converged? Maximum Force 0.000382 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.011954 0.001800 NO RMS Displacement 0.003895 0.001200 NO Predicted change in Energy=-1.713229D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.094203 1.747846 1.067137 2 6 0 0.901623 1.786359 0.339462 3 1 0 0.567589 2.399983 -0.495327 4 1 0 1.769876 2.257992 0.798620 5 6 0 1.265769 0.402240 -0.161890 6 6 0 0.118718 -0.355597 -0.825350 7 1 0 0.471551 -1.364885 -1.035398 8 1 0 -0.092899 0.113113 -1.788949 9 6 0 -1.180845 -0.444925 -0.034289 10 1 0 -0.973103 -0.459715 1.038457 11 6 0 -2.003958 -1.661433 -0.415260 12 1 0 -1.473999 -2.572049 -0.136624 13 1 0 -2.185292 -1.680056 -1.491202 14 1 0 -2.960153 -1.658937 0.106265 15 6 0 2.486643 0.429178 -1.065246 16 1 0 2.261712 1.005192 -1.962484 17 1 0 2.771317 -0.579530 -1.359079 18 1 0 3.327668 0.898375 -0.555938 19 8 0 1.636094 -0.313995 1.085231 20 8 0 1.987466 -1.547223 0.888482 21 8 0 -1.872976 0.769965 -0.330963 22 8 0 -2.920812 0.933475 0.618800 23 1 0 -3.701334 0.779179 0.077675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087622 0.000000 3 H 1.758031 1.088570 0.000000 4 H 1.772069 1.089554 1.771992 0.000000 5 C 2.166501 1.516490 2.142338 2.149540 0.000000 6 C 2.829590 2.560801 2.811338 3.492056 1.526506 7 H 3.775200 3.464901 3.804619 4.263157 2.125212 8 H 3.296147 2.884260 2.709146 3.842649 2.139367 9 C 2.765345 3.074897 3.370917 4.087328 2.592275 10 H 2.452201 3.007996 3.592228 3.868771 2.682600 11 C 4.268836 4.571572 4.807740 5.574694 3.874797 12 H 4.750767 4.986578 5.386822 5.892937 4.043928 13 H 4.846825 4.989630 5.021637 6.032816 4.244154 14 H 4.675311 5.180517 5.411257 6.180199 4.709434 15 C 3.465503 2.515439 2.809207 2.707824 1.518984 16 H 3.798452 2.785502 2.639705 3.071662 2.144200 17 H 4.297691 3.460958 3.805257 3.702714 2.159586 18 H 3.716352 2.734219 3.142695 2.471863 2.157048 19 O 2.574673 2.346722 3.317460 2.591363 1.485073 20 O 3.804450 3.548697 4.417172 3.812490 2.329063 21 O 2.603984 3.030004 2.939444 4.093966 3.164732 22 O 3.155079 3.926378 3.944726 4.877421 4.291753 23 H 4.040230 4.719127 4.602070 5.713212 4.987142 6 7 8 9 10 6 C 0.000000 7 H 1.089621 0.000000 8 H 1.092242 1.752404 0.000000 9 C 1.524014 2.139850 2.138660 0.000000 10 H 2.162565 2.684628 3.016142 1.092775 0.000000 11 C 2.525694 2.569173 2.947572 1.517414 2.149437 12 H 2.814915 2.459716 3.442050 2.149667 2.468535 13 H 2.739710 2.714019 2.771681 2.158022 3.059053 14 H 3.470741 3.628560 3.866929 2.158591 2.501096 15 C 2.506091 2.698176 2.697718 3.908631 4.145544 16 H 2.781591 3.111500 2.523908 4.203805 4.649261 17 H 2.715013 2.451627 2.977965 4.170464 4.447833 18 H 3.455777 3.675546 3.719843 4.733209 4.783632 19 O 2.440181 2.637726 3.381235 3.034075 2.613682 20 O 2.801681 2.456127 3.775350 3.479190 3.157552 21 O 2.340545 3.248171 2.392875 1.429342 2.048706 22 O 3.603611 4.418931 3.803595 2.313870 2.431185 23 H 4.086070 4.821713 4.116884 2.804253 3.146618 11 12 13 14 15 11 C 0.000000 12 H 1.089824 0.000000 13 H 1.091275 1.771008 0.000000 14 H 1.089176 1.761086 1.775600 0.000000 15 C 4.995861 5.055333 5.143664 5.949811 0.000000 16 H 5.263148 5.485067 5.216178 6.216525 1.089689 17 H 4.986437 4.846363 5.079033 6.013493 1.088518 18 H 5.915965 5.939333 6.157577 6.820194 1.089432 19 O 4.161374 4.032916 4.806987 4.888019 2.429051 20 O 4.200506 3.752713 4.805461 5.010317 2.823542 21 O 2.436382 3.371351 2.728791 2.696792 4.434139 22 O 2.939974 3.866863 3.438552 2.642884 5.686026 23 H 3.013413 4.029601 3.287492 2.548446 6.302367 16 17 18 19 20 16 H 0.000000 17 H 1.770632 0.000000 18 H 1.768062 1.771657 0.000000 19 O 3.379381 2.708117 2.650415 0.000000 20 O 3.836410 2.569510 3.140612 1.297314 0.000000 21 O 4.451162 4.944453 5.207092 3.936261 4.664700 22 O 5.790226 6.213012 6.358045 4.747539 5.506158 23 H 6.306446 6.767981 7.058509 5.540608 6.199356 21 22 23 21 O 0.000000 22 O 1.423638 0.000000 23 H 1.873490 0.962205 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 0.082902 -1.734442 -1.086124 2 6 0 0.887272 -1.784679 -0.355790 3 1 0 0.544972 -2.401017 0.473633 4 1 0 1.753192 -2.260583 -0.814947 5 6 0 1.261267 -0.407087 0.156178 6 6 0 0.118228 0.356004 0.820541 7 1 0 0.478815 1.360831 1.038652 8 1 0 -0.100909 -0.117331 1.780190 9 6 0 -1.177599 0.461655 0.025374 10 1 0 -0.965776 0.481860 -1.046484 11 6 0 -1.991785 1.682530 0.411518 12 1 0 -1.453110 2.590459 0.140942 13 1 0 -2.176931 1.695492 1.486895 14 1 0 -2.946033 1.691644 -0.113487 15 6 0 2.478522 -0.450436 1.063769 16 1 0 2.245409 -1.030511 1.956290 17 1 0 2.770638 0.553830 1.365413 18 1 0 3.317422 -0.923338 0.554383 19 8 0 1.642249 0.314307 -1.084743 20 8 0 2.003320 1.543163 -0.878429 21 8 0 -1.881082 -0.749273 0.311353 22 8 0 -2.926747 -0.897520 -0.643295 23 1 0 -3.707930 -0.740228 -0.103989 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9976811 0.8327933 0.7224275 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 603.3602996803 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 = 603.3446008525 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.66D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000586 0.000063 0.000072 Ang= 0.07 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 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) = -537.186661011 A.U. after 13 cycles NFock= 13 Conv=0.75D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, 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 0.000033069 0.000023694 -0.000022768 2 6 -0.000000017 0.000046873 0.000053076 3 1 0.000004662 -0.000014926 0.000027648 4 1 -0.000023792 -0.000008281 -0.000018520 5 6 0.000085053 -0.000030209 0.000054387 6 6 -0.000016465 -0.000006184 0.000021887 7 1 -0.000023310 0.000016056 0.000014665 8 1 0.000004180 -0.000014164 0.000027767 9 6 -0.000092393 -0.000058023 -0.000011719 10 1 0.000008668 0.000009063 -0.000021014 11 6 -0.000033993 -0.000010474 0.000025491 12 1 -0.000002917 0.000014727 -0.000013668 13 1 0.000010957 0.000001595 0.000028945 14 1 0.000041657 0.000018476 -0.000026120 15 6 0.000024793 -0.000010938 -0.000007326 16 1 0.000001245 -0.000014991 0.000033565 17 1 0.000004409 0.000032449 0.000002838 18 1 -0.000016963 -0.000010653 -0.000018521 19 8 -0.000001362 -0.000032428 -0.000105843 20 8 -0.000045854 0.000086648 0.000001848 21 8 -0.000037738 0.000012669 -0.000051447 22 8 -0.000062217 -0.000044335 -0.000037502 23 1 0.000138329 -0.000006646 0.000042331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138329 RMS 0.000038077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000156671 RMS 0.000036518 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= -1.17D-06 DEPred=-1.71D-06 R= 6.84D-01 TightC=F SS= 1.41D+00 RLast= 1.71D-02 DXNew= 8.2344D-01 5.1262D-02 Trust test= 6.84D-01 RLast= 1.71D-02 DXMaxT set to 4.90D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00274 0.00377 0.00392 0.00400 0.00463 Eigenvalues --- 0.00606 0.00739 0.01108 0.03320 0.03885 Eigenvalues --- 0.04218 0.04725 0.05133 0.05570 0.05581 Eigenvalues --- 0.05603 0.05692 0.05750 0.05769 0.06410 Eigenvalues --- 0.07439 0.08338 0.08990 0.12580 0.14746 Eigenvalues --- 0.15874 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16007 0.16008 0.16091 0.16157 0.16656 Eigenvalues --- 0.17296 0.17998 0.19787 0.22275 0.25408 Eigenvalues --- 0.27964 0.29093 0.29594 0.29697 0.30743 Eigenvalues --- 0.32752 0.33015 0.33960 0.34018 0.34125 Eigenvalues --- 0.34161 0.34174 0.34227 0.34247 0.34313 Eigenvalues --- 0.34346 0.34497 0.34956 0.35321 0.37239 Eigenvalues --- 0.41847 0.52203 0.53368 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.73979240D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.62771 0.25344 0.08476 0.02800 0.00609 Iteration 1 RMS(Cart)= 0.00144962 RMS(Int)= 0.00000254 Iteration 2 RMS(Cart)= 0.00000252 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05531 -0.00004 -0.00003 -0.00005 -0.00009 2.05522 R2 2.05710 -0.00003 -0.00002 -0.00005 -0.00007 2.05703 R3 2.05896 -0.00003 -0.00002 -0.00007 -0.00008 2.05888 R4 2.86575 0.00005 0.00010 0.00000 0.00010 2.86585 R5 2.88468 0.00008 0.00005 0.00010 0.00015 2.88483 R6 2.87046 0.00001 0.00007 -0.00009 -0.00001 2.87045 R7 2.80638 -0.00013 -0.00004 -0.00017 -0.00021 2.80617 R8 2.05908 -0.00003 -0.00001 -0.00007 -0.00008 2.05900 R9 2.06404 -0.00003 0.00001 -0.00010 -0.00009 2.06395 R10 2.87997 0.00000 0.00001 0.00000 0.00001 2.87998 R11 2.06505 -0.00002 0.00004 -0.00011 -0.00007 2.06498 R12 2.86750 -0.00003 0.00009 -0.00020 -0.00011 2.86739 R13 2.70107 -0.00004 -0.00016 0.00009 -0.00006 2.70100 R14 2.05947 -0.00002 -0.00004 -0.00001 -0.00005 2.05942 R15 2.06221 -0.00003 0.00000 -0.00009 -0.00009 2.06212 R16 2.05824 -0.00005 -0.00006 -0.00005 -0.00011 2.05813 R17 2.05921 -0.00004 -0.00002 -0.00006 -0.00009 2.05913 R18 2.05700 -0.00003 0.00000 -0.00008 -0.00008 2.05692 R19 2.05873 -0.00003 -0.00003 -0.00003 -0.00007 2.05866 R20 2.45157 -0.00009 -0.00048 0.00041 -0.00007 2.45150 R21 2.69029 -0.00006 -0.00021 0.00015 -0.00006 2.69022 R22 1.81830 -0.00014 -0.00010 -0.00012 -0.00021 1.81809 A1 1.88098 -0.00001 0.00000 -0.00005 -0.00005 1.88093 A2 1.90177 -0.00001 -0.00010 0.00007 -0.00003 1.90174 A3 1.94672 0.00003 0.00017 -0.00004 0.00013 1.94685 A4 1.90043 0.00000 -0.00008 0.00003 -0.00005 1.90038 A5 1.91203 0.00000 0.00000 0.00003 0.00003 1.91206 A6 1.92096 -0.00001 0.00001 -0.00004 -0.00003 1.92093 A7 2.00025 0.00006 0.00020 -0.00001 0.00019 2.00044 A8 1.95349 -0.00003 0.00005 -0.00014 -0.00009 1.95340 A9 1.79511 0.00000 -0.00002 0.00004 0.00002 1.79513 A10 1.93294 -0.00002 -0.00004 0.00002 -0.00002 1.93292 A11 1.88907 -0.00003 -0.00011 0.00001 -0.00010 1.88897 A12 1.88341 0.00002 -0.00010 0.00009 -0.00001 1.88340 A13 1.87582 -0.00004 0.00002 -0.00016 -0.00014 1.87567 A14 1.89229 -0.00003 0.00001 0.00001 0.00002 1.89231 A15 2.03114 0.00013 0.00028 0.00008 0.00036 2.03150 A16 1.86519 0.00002 -0.00018 0.00015 -0.00003 1.86516 A17 1.89852 -0.00005 -0.00019 0.00003 -0.00016 1.89836 A18 1.89428 -0.00004 0.00003 -0.00011 -0.00008 1.89420 A19 1.92649 -0.00002 -0.00015 0.00007 -0.00008 1.92641 A20 1.95976 0.00002 -0.00005 0.00019 0.00014 1.95989 A21 1.82901 0.00001 0.00008 0.00000 0.00008 1.82909 A22 1.91637 0.00000 0.00004 -0.00005 -0.00002 1.91635 A23 1.88317 0.00001 0.00007 -0.00013 -0.00005 1.88311 A24 1.94619 -0.00003 0.00001 -0.00008 -0.00007 1.94611 A25 1.91973 0.00001 0.00007 -0.00004 0.00004 1.91977 A26 1.92982 -0.00001 -0.00004 -0.00004 -0.00008 1.92974 A27 1.93281 -0.00002 -0.00005 -0.00001 -0.00006 1.93275 A28 1.89507 0.00000 -0.00007 0.00006 -0.00001 1.89507 A29 1.88221 0.00001 0.00012 -0.00001 0.00011 1.88232 A30 1.90314 0.00001 -0.00003 0.00004 0.00001 1.90315 A31 1.91043 -0.00002 0.00000 -0.00009 -0.00009 1.91034 A32 1.93296 0.00002 0.00008 -0.00001 0.00007 1.93304 A33 1.92846 0.00001 0.00008 -0.00002 0.00006 1.92852 A34 1.89818 0.00000 -0.00008 0.00008 0.00000 1.89818 A35 1.89297 0.00000 -0.00005 0.00002 -0.00003 1.89294 A36 1.90012 -0.00001 -0.00004 0.00003 -0.00001 1.90011 A37 1.98084 -0.00004 0.00005 0.00007 0.00012 1.98096 A38 1.89184 -0.00016 0.00000 -0.00037 -0.00038 1.89146 A39 1.77568 -0.00008 0.00006 -0.00036 -0.00030 1.77538 D1 1.02710 0.00000 0.00014 0.00018 0.00032 1.02741 D2 -3.03629 0.00000 0.00030 0.00008 0.00038 -3.03591 D3 -1.01890 0.00001 0.00019 0.00014 0.00033 -1.01857 D4 -1.05395 0.00000 0.00004 0.00025 0.00028 -1.05366 D5 1.16586 0.00000 0.00020 0.00015 0.00034 1.16620 D6 -3.09994 0.00001 0.00009 0.00021 0.00030 -3.09965 D7 3.14016 0.00000 0.00013 0.00022 0.00035 3.14051 D8 -0.92323 0.00000 0.00029 0.00012 0.00040 -0.92282 D9 1.09416 0.00001 0.00018 0.00018 0.00036 1.09452 D10 -3.03034 0.00000 0.00058 -0.00053 0.00005 -3.03029 D11 1.24255 0.00001 0.00078 -0.00063 0.00015 1.24269 D12 -0.89763 -0.00001 0.00054 -0.00056 -0.00002 -0.89766 D13 1.02257 0.00000 0.00038 -0.00035 0.00003 1.02260 D14 -0.98772 0.00001 0.00058 -0.00045 0.00013 -0.98760 D15 -3.12791 -0.00001 0.00033 -0.00038 -0.00004 -3.12795 D16 -1.03876 0.00001 0.00060 -0.00048 0.00012 -1.03864 D17 -3.04905 0.00002 0.00079 -0.00058 0.00022 -3.04883 D18 1.09395 0.00000 0.00055 -0.00050 0.00005 1.09400 D19 -1.11600 -0.00002 -0.00036 0.00035 0.00000 -1.11601 D20 3.07443 -0.00002 -0.00030 0.00031 0.00001 3.07444 D21 0.96751 -0.00002 -0.00036 0.00030 -0.00006 0.96745 D22 1.13954 0.00003 -0.00008 0.00024 0.00017 1.13970 D23 -0.95321 0.00003 -0.00002 0.00021 0.00018 -0.95303 D24 -3.06013 0.00002 -0.00008 0.00019 0.00011 -3.06002 D25 -3.07888 -0.00001 -0.00030 0.00032 0.00003 -3.07885 D26 1.11156 -0.00001 -0.00024 0.00028 0.00004 1.11160 D27 -0.99536 -0.00001 -0.00030 0.00027 -0.00003 -0.99539 D28 3.13900 0.00001 -0.00107 -0.00062 -0.00169 3.13730 D29 1.01569 -0.00004 -0.00124 -0.00064 -0.00188 1.01381 D30 -1.07698 -0.00001 -0.00107 -0.00072 -0.00179 -1.07877 D31 -0.54651 0.00002 0.00085 0.00064 0.00149 -0.54502 D32 -2.69105 0.00001 0.00095 0.00053 0.00148 -2.68957 D33 1.47676 0.00003 0.00091 0.00053 0.00144 1.47820 D34 1.57423 0.00002 0.00092 0.00051 0.00143 1.57567 D35 -0.57030 0.00001 0.00102 0.00040 0.00142 -0.56888 D36 -2.68568 0.00003 0.00098 0.00040 0.00138 -2.68430 D37 -2.68565 -0.00001 0.00062 0.00065 0.00127 -2.68438 D38 1.45300 -0.00001 0.00072 0.00054 0.00126 1.45426 D39 -0.66238 0.00000 0.00068 0.00054 0.00122 -0.66117 D40 1.14061 -0.00001 0.00034 -0.00029 0.00005 1.14066 D41 -0.95226 -0.00001 0.00040 -0.00031 0.00009 -0.95217 D42 -3.06378 0.00000 0.00050 -0.00033 0.00017 -3.06361 D43 -1.00961 0.00000 0.00055 -0.00047 0.00007 -1.00954 D44 -3.10249 0.00000 0.00060 -0.00049 0.00011 -3.10238 D45 1.06918 0.00001 0.00070 -0.00051 0.00019 1.06937 D46 -3.09588 0.00000 0.00042 -0.00023 0.00019 -3.09569 D47 1.09443 0.00000 0.00048 -0.00025 0.00023 1.09466 D48 -1.01708 0.00001 0.00058 -0.00027 0.00031 -1.01677 D49 -2.88155 0.00001 0.00050 -0.00036 0.00014 -2.88142 D50 -0.82849 0.00000 0.00040 -0.00034 0.00006 -0.82843 D51 1.27733 -0.00001 0.00050 -0.00054 -0.00004 1.27730 D52 -1.90988 0.00004 0.00218 0.00229 0.00447 -1.90541 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.009702 0.001800 NO RMS Displacement 0.001449 0.001200 NO Predicted change in Energy=-3.586599D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.095713 1.748459 1.068096 2 6 0 0.902738 1.786642 0.340034 3 1 0 0.568607 2.400652 -0.494380 4 1 0 1.771441 2.257710 0.798819 5 6 0 1.265985 0.402436 -0.161885 6 6 0 0.118468 -0.354782 -0.825429 7 1 0 0.470968 -1.364093 -1.035704 8 1 0 -0.093006 0.114164 -1.788889 9 6 0 -1.181240 -0.444127 -0.034596 10 1 0 -0.973666 -0.457885 1.038158 11 6 0 -2.003739 -1.661285 -0.414589 12 1 0 -1.473502 -2.571421 -0.135015 13 1 0 -2.184760 -1.680930 -1.490519 14 1 0 -2.960023 -1.658578 0.106650 15 6 0 2.486724 0.429097 -1.065420 16 1 0 2.261870 1.005581 -1.962318 17 1 0 2.770864 -0.579573 -1.359747 18 1 0 3.328069 0.897678 -0.556146 19 8 0 1.636133 -0.314411 1.084802 20 8 0 1.984842 -1.548335 0.887924 21 8 0 -1.873981 0.770114 -0.332340 22 8 0 -2.921818 0.933394 0.617412 23 1 0 -3.701827 0.774045 0.077214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087576 0.000000 3 H 1.757930 1.088531 0.000000 4 H 1.771979 1.089511 1.771894 0.000000 5 C 2.166603 1.516541 2.142372 2.149530 0.000000 6 C 2.830120 2.561071 2.811519 3.492223 1.526586 7 H 3.775549 3.464998 3.804717 4.263116 2.125143 8 H 3.296801 2.884614 2.709522 3.842809 2.139416 9 C 2.766582 3.075653 3.371370 4.088132 2.592639 10 H 2.452024 3.007685 3.591451 3.868766 2.682590 11 C 4.269942 4.572227 4.808603 5.575200 3.874776 12 H 4.750924 4.986472 5.387102 5.892555 4.043431 13 H 4.848482 4.990754 5.023210 6.033695 4.244210 14 H 4.676516 5.181210 5.412007 6.180870 4.709462 15 C 3.465478 2.515401 2.809322 2.707553 1.518977 16 H 3.798357 2.785340 2.639736 3.071193 2.144092 17 H 4.297742 3.460943 3.805330 3.702489 2.159601 18 H 3.716196 2.734159 3.142829 2.471580 2.157057 19 O 2.574608 2.346694 3.317378 2.591505 1.484961 20 O 3.803961 3.548690 4.417124 3.813064 2.329026 21 O 2.607312 3.032422 2.941284 4.096530 3.166011 22 O 3.157996 3.928383 3.946137 4.879897 4.292658 23 H 4.043840 4.721911 4.605342 5.716523 4.987425 6 7 8 9 10 6 C 0.000000 7 H 1.089578 0.000000 8 H 1.092194 1.752313 0.000000 9 C 1.524020 2.139706 2.138571 0.000000 10 H 2.162486 2.684974 3.015792 1.092739 0.000000 11 C 2.525767 2.568712 2.948189 1.517357 2.149347 12 H 2.815053 2.459643 3.442882 2.149624 2.468442 13 H 2.739684 2.712956 2.772512 2.157880 3.058888 14 H 3.470700 3.628140 3.867230 2.158451 2.500997 15 C 2.506133 2.698089 2.697703 3.908846 4.145610 16 H 2.781597 3.111479 2.523914 4.203899 4.649009 17 H 2.715001 2.451529 2.977782 4.170550 4.448175 18 H 3.455822 3.675405 3.719852 4.733531 4.783751 19 O 2.440066 2.637420 3.381080 3.034381 2.614156 20 O 2.800625 2.454812 3.774478 3.477699 3.156647 21 O 2.340594 3.247821 2.392420 1.429308 2.048613 22 O 3.603405 4.418397 3.803104 2.313502 2.430634 23 H 4.084564 4.818966 4.115989 2.801750 3.143871 11 12 13 14 15 11 C 0.000000 12 H 1.089799 0.000000 13 H 1.091229 1.770947 0.000000 14 H 1.089118 1.761089 1.775523 0.000000 15 C 4.995752 5.054914 5.143509 5.949722 0.000000 16 H 5.263369 5.485160 5.216556 6.216634 1.089642 17 H 4.986006 4.845829 5.078217 6.013122 1.088476 18 H 5.915784 5.938609 6.157398 6.820106 1.089398 19 O 4.160638 4.031362 4.806129 4.887558 2.428943 20 O 4.197388 3.748766 4.802098 5.007418 2.824478 21 O 2.436247 3.371228 2.728659 2.696432 4.435025 22 O 2.939431 3.866200 3.438215 2.642093 5.686701 23 H 3.009353 4.025248 3.284233 2.543382 6.302600 16 17 18 19 20 16 H 0.000000 17 H 1.770559 0.000000 18 H 1.767977 1.771588 0.000000 19 O 3.379182 2.708089 2.650380 0.000000 20 O 3.837071 2.570672 3.142065 1.297277 0.000000 21 O 4.451689 4.944876 5.208424 3.937688 4.664200 22 O 5.790582 6.213280 6.359213 4.748725 5.505221 23 H 6.307058 6.767042 7.059452 5.540197 6.195877 21 22 23 21 O 0.000000 22 O 1.423605 0.000000 23 H 1.873171 0.962092 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 0.085039 -1.734492 -1.088237 2 6 0 0.888985 -1.784659 -0.357501 3 1 0 0.546628 -2.401848 0.471214 4 1 0 1.755446 -2.259654 -0.816476 5 6 0 1.261866 -0.407186 0.155750 6 6 0 0.118219 0.354797 0.820519 7 1 0 0.478324 1.359586 1.039385 8 1 0 -0.100761 -0.119292 1.779777 9 6 0 -1.177728 0.460691 0.025569 10 1 0 -0.966030 0.480438 -1.046287 11 6 0 -1.991478 1.681911 0.411319 12 1 0 -1.452635 2.589575 0.140290 13 1 0 -2.176358 1.695321 1.486689 14 1 0 -2.945793 1.690949 -0.113447 15 6 0 2.478949 -0.450553 1.063561 16 1 0 2.245942 -1.031581 1.955433 17 1 0 2.770375 0.553563 1.366220 18 1 0 3.318262 -0.922468 0.554016 19 8 0 1.642640 0.315500 -1.084348 20 8 0 2.000874 1.545018 -0.877268 21 8 0 -1.881670 -0.749831 0.311968 22 8 0 -2.927265 -0.897507 -0.642795 23 1 0 -3.707938 -0.735540 -0.104337 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9976127 0.8328096 0.7223429 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 603.3566614109 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 = 603.3409612291 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.66D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000269 -0.000041 -0.000134 Ang= -0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 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) = -537.186661285 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, 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 -0.000005593 0.000001313 -0.000000659 2 6 -0.000007417 0.000006140 0.000011576 3 1 0.000001001 -0.000003773 -0.000000187 4 1 -0.000006185 0.000002905 -0.000000235 5 6 0.000011408 -0.000044128 0.000045130 6 6 -0.000003022 -0.000009160 -0.000001015 7 1 -0.000004111 0.000000567 -0.000000549 8 1 0.000003752 0.000002950 0.000000185 9 6 0.000018050 -0.000014625 -0.000000713 10 1 0.000004610 0.000007412 0.000002236 11 6 0.000001270 -0.000007232 -0.000001429 12 1 -0.000002825 0.000003030 -0.000004027 13 1 0.000001167 -0.000004979 -0.000002472 14 1 0.000009123 -0.000004626 -0.000002609 15 6 0.000005371 -0.000005546 -0.000001622 16 1 0.000001644 -0.000001797 0.000002507 17 1 0.000006398 -0.000000428 -0.000002097 18 1 -0.000003738 -0.000001454 -0.000002003 19 8 -0.000001053 -0.000010772 -0.000034932 20 8 -0.000015853 0.000061693 -0.000010670 21 8 -0.000007885 0.000008022 0.000027408 22 8 -0.000004903 0.000005806 -0.000041134 23 1 -0.000001209 0.000008682 0.000017313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061693 RMS 0.000014284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067849 RMS 0.000013369 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= -2.75D-07 DEPred=-3.59D-07 R= 7.66D-01 Trust test= 7.66D-01 RLast= 7.01D-03 DXMaxT set to 4.90D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00279 0.00373 0.00391 0.00397 0.00464 Eigenvalues --- 0.00645 0.00754 0.01109 0.03329 0.03877 Eigenvalues --- 0.04220 0.04720 0.05121 0.05568 0.05585 Eigenvalues --- 0.05600 0.05687 0.05747 0.05769 0.06413 Eigenvalues --- 0.07448 0.08303 0.08990 0.12626 0.15763 Eigenvalues --- 0.15951 0.15975 0.16000 0.16000 0.16001 Eigenvalues --- 0.16007 0.16063 0.16102 0.16466 0.16654 Eigenvalues --- 0.17267 0.18314 0.19782 0.24384 0.25662 Eigenvalues --- 0.28641 0.28980 0.29438 0.29640 0.30798 Eigenvalues --- 0.31296 0.33746 0.33930 0.33965 0.34038 Eigenvalues --- 0.34171 0.34184 0.34203 0.34235 0.34301 Eigenvalues --- 0.34409 0.34582 0.35193 0.35616 0.37115 Eigenvalues --- 0.42438 0.50703 0.54726 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-3.66786572D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.69803 0.18894 0.07758 0.02744 0.00801 Iteration 1 RMS(Cart)= 0.00038423 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05522 0.00000 0.00002 -0.00002 0.00000 2.05522 R2 2.05703 0.00000 0.00002 -0.00003 -0.00002 2.05701 R3 2.05888 0.00000 0.00002 -0.00004 -0.00002 2.05886 R4 2.86585 0.00001 0.00001 0.00004 0.00004 2.86589 R5 2.88483 -0.00001 -0.00003 0.00003 0.00000 2.88483 R6 2.87045 0.00001 0.00004 0.00000 0.00003 2.87048 R7 2.80617 -0.00007 0.00005 -0.00025 -0.00021 2.80596 R8 2.05900 0.00000 0.00003 -0.00004 -0.00001 2.05899 R9 2.06395 0.00000 0.00003 -0.00004 -0.00001 2.06394 R10 2.87998 -0.00001 0.00000 -0.00003 -0.00003 2.87995 R11 2.06498 0.00000 0.00004 -0.00003 0.00000 2.06498 R12 2.86739 0.00001 0.00007 -0.00006 0.00001 2.86740 R13 2.70100 0.00003 -0.00003 0.00006 0.00003 2.70103 R14 2.05942 -0.00001 0.00001 -0.00002 -0.00002 2.05940 R15 2.06212 0.00000 0.00003 -0.00004 -0.00001 2.06212 R16 2.05813 -0.00001 0.00002 -0.00005 -0.00003 2.05811 R17 2.05913 0.00000 0.00002 -0.00004 -0.00002 2.05911 R18 2.05692 0.00000 0.00003 -0.00003 0.00000 2.05692 R19 2.05866 -0.00001 0.00001 -0.00003 -0.00002 2.05864 R20 2.45150 -0.00006 -0.00012 0.00003 -0.00009 2.45140 R21 2.69022 -0.00001 -0.00006 -0.00002 -0.00008 2.69015 R22 1.81809 -0.00001 0.00004 -0.00008 -0.00004 1.81805 A1 1.88093 0.00000 0.00001 -0.00003 -0.00002 1.88091 A2 1.90174 0.00000 -0.00002 0.00002 0.00000 1.90174 A3 1.94685 0.00000 0.00001 0.00001 0.00002 1.94686 A4 1.90038 0.00000 -0.00001 0.00000 -0.00001 1.90037 A5 1.91206 -0.00001 -0.00001 -0.00002 -0.00003 1.91202 A6 1.92093 0.00001 0.00002 0.00003 0.00004 1.92097 A7 2.00044 -0.00002 0.00000 -0.00006 -0.00006 2.00038 A8 1.95340 0.00001 0.00005 0.00001 0.00006 1.95347 A9 1.79513 0.00000 -0.00001 0.00002 0.00001 1.79514 A10 1.93292 0.00000 -0.00001 0.00001 0.00000 1.93292 A11 1.88897 0.00001 0.00000 0.00001 0.00001 1.88898 A12 1.88340 -0.00001 -0.00003 0.00002 -0.00001 1.88339 A13 1.87567 0.00001 0.00005 0.00002 0.00007 1.87575 A14 1.89231 0.00000 -0.00001 -0.00004 -0.00004 1.89226 A15 2.03150 -0.00003 -0.00003 -0.00002 -0.00005 2.03145 A16 1.86516 0.00000 -0.00005 0.00006 0.00002 1.86518 A17 1.89836 0.00001 -0.00001 0.00004 0.00003 1.89839 A18 1.89420 0.00001 0.00003 -0.00005 -0.00001 1.89419 A19 1.92641 0.00000 -0.00002 -0.00002 -0.00004 1.92637 A20 1.95989 -0.00001 -0.00005 0.00004 -0.00002 1.95988 A21 1.82909 -0.00001 -0.00001 -0.00005 -0.00006 1.82904 A22 1.91635 0.00000 0.00002 0.00004 0.00005 1.91641 A23 1.88311 0.00000 0.00004 -0.00006 -0.00003 1.88309 A24 1.94611 0.00002 0.00003 0.00005 0.00008 1.94619 A25 1.91977 0.00000 0.00001 -0.00001 0.00000 1.91977 A26 1.92974 0.00000 0.00002 0.00000 0.00001 1.92975 A27 1.93275 0.00000 0.00001 0.00001 0.00002 1.93277 A28 1.89507 0.00000 -0.00002 -0.00001 -0.00003 1.89504 A29 1.88232 0.00000 0.00000 -0.00001 -0.00002 1.88230 A30 1.90315 0.00000 -0.00002 0.00003 0.00001 1.90316 A31 1.91034 0.00000 0.00003 -0.00004 -0.00001 1.91033 A32 1.93304 0.00001 0.00000 0.00005 0.00005 1.93309 A33 1.92852 0.00000 0.00001 0.00000 0.00000 1.92853 A34 1.89818 0.00000 -0.00003 0.00001 -0.00001 1.89816 A35 1.89294 0.00000 -0.00001 -0.00001 -0.00001 1.89292 A36 1.90011 0.00000 -0.00001 -0.00001 -0.00002 1.90009 A37 1.98096 -0.00005 -0.00003 -0.00010 -0.00013 1.98082 A38 1.89146 0.00006 0.00011 0.00003 0.00015 1.89161 A39 1.77538 0.00003 0.00011 0.00003 0.00014 1.77552 D1 1.02741 0.00000 -0.00006 -0.00005 -0.00011 1.02731 D2 -3.03591 0.00000 -0.00003 -0.00008 -0.00011 -3.03602 D3 -1.01857 0.00000 -0.00004 -0.00005 -0.00009 -1.01866 D4 -1.05366 0.00000 -0.00007 0.00000 -0.00007 -1.05374 D5 1.16620 0.00000 -0.00004 -0.00003 -0.00007 1.16612 D6 -3.09965 0.00000 -0.00006 0.00001 -0.00005 -3.09970 D7 3.14051 0.00000 -0.00007 0.00000 -0.00007 3.14044 D8 -0.92282 0.00000 -0.00004 -0.00003 -0.00007 -0.92289 D9 1.09452 0.00000 -0.00005 0.00000 -0.00005 1.09447 D10 -3.03029 0.00001 0.00017 0.00017 0.00034 -3.02996 D11 1.24269 0.00000 0.00019 0.00011 0.00030 1.24300 D12 -0.89766 0.00001 0.00017 0.00022 0.00039 -0.89726 D13 1.02260 0.00000 0.00011 0.00020 0.00030 1.02290 D14 -0.98760 -0.00001 0.00014 0.00013 0.00027 -0.98733 D15 -3.12795 0.00000 0.00012 0.00024 0.00036 -3.12759 D16 -1.03864 0.00000 0.00015 0.00017 0.00031 -1.03832 D17 -3.04883 0.00000 0.00017 0.00010 0.00028 -3.04856 D18 1.09400 0.00000 0.00016 0.00021 0.00037 1.09437 D19 -1.11601 0.00000 -0.00010 0.00011 0.00001 -1.11600 D20 3.07444 0.00000 -0.00009 0.00009 0.00000 3.07444 D21 0.96745 0.00000 -0.00008 0.00007 -0.00001 0.96744 D22 1.13970 0.00000 -0.00007 0.00004 -0.00003 1.13968 D23 -0.95303 0.00000 -0.00006 0.00003 -0.00003 -0.95306 D24 -3.06002 -0.00001 -0.00006 0.00001 -0.00005 -3.06007 D25 -3.07885 0.00000 -0.00010 0.00007 -0.00002 -3.07888 D26 1.11160 0.00000 -0.00009 0.00005 -0.00003 1.11157 D27 -0.99539 0.00000 -0.00008 0.00003 -0.00005 -0.99544 D28 3.13730 -0.00001 0.00017 0.00013 0.00030 3.13761 D29 1.01381 0.00001 0.00018 0.00019 0.00037 1.01418 D30 -1.07877 0.00001 0.00021 0.00016 0.00037 -1.07840 D31 -0.54502 0.00000 -0.00022 0.00017 -0.00005 -0.54507 D32 -2.68957 0.00000 -0.00019 0.00011 -0.00008 -2.68965 D33 1.47820 -0.00001 -0.00019 0.00006 -0.00013 1.47806 D34 1.57567 0.00000 -0.00018 0.00021 0.00003 1.57569 D35 -0.56888 0.00000 -0.00015 0.00015 0.00000 -0.56889 D36 -2.68430 -0.00001 -0.00015 0.00010 -0.00005 -2.68436 D37 -2.68438 0.00001 -0.00022 0.00028 0.00005 -2.68433 D38 1.45426 0.00001 -0.00019 0.00022 0.00003 1.45428 D39 -0.66117 0.00000 -0.00019 0.00016 -0.00003 -0.66119 D40 1.14066 0.00000 0.00009 -0.00023 -0.00015 1.14052 D41 -0.95217 0.00000 0.00009 -0.00022 -0.00013 -0.95230 D42 -3.06361 0.00000 0.00009 -0.00025 -0.00016 -3.06377 D43 -1.00954 0.00000 0.00014 -0.00026 -0.00012 -1.00966 D44 -3.10238 0.00000 0.00014 -0.00024 -0.00010 -3.10248 D45 1.06937 0.00000 0.00014 -0.00028 -0.00013 1.06924 D46 -3.09569 -0.00001 0.00006 -0.00024 -0.00018 -3.09587 D47 1.09466 0.00000 0.00006 -0.00022 -0.00016 1.09450 D48 -1.01677 -0.00001 0.00007 -0.00026 -0.00019 -1.01696 D49 -2.88142 0.00000 0.00011 0.00008 0.00019 -2.88123 D50 -0.82843 0.00000 0.00010 0.00000 0.00010 -0.82833 D51 1.27730 0.00001 0.00016 0.00004 0.00020 1.27750 D52 -1.90541 -0.00001 -0.00052 -0.00004 -0.00056 -1.90597 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002183 0.001800 NO RMS Displacement 0.000384 0.001200 YES Predicted change in Energy=-3.891089D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.095392 1.748002 1.068253 2 6 0 0.902439 1.786398 0.340228 3 1 0 0.568202 2.400394 -0.494143 4 1 0 1.771012 2.257628 0.799073 5 6 0 1.265974 0.402296 -0.161835 6 6 0 0.118533 -0.355051 -0.825363 7 1 0 0.471003 -1.364397 -1.035483 8 1 0 -0.092856 0.113794 -1.788885 9 6 0 -1.181216 -0.444195 -0.034610 10 1 0 -0.973670 -0.457780 1.038154 11 6 0 -2.003758 -1.661365 -0.414497 12 1 0 -1.473531 -2.571489 -0.134901 13 1 0 -2.184816 -1.681092 -1.490417 14 1 0 -2.960005 -1.658632 0.106778 15 6 0 2.486666 0.429217 -1.065457 16 1 0 2.261644 1.005709 -1.962297 17 1 0 2.771006 -0.579368 -1.359882 18 1 0 3.327951 0.897928 -0.556227 19 8 0 1.636301 -0.314535 1.084677 20 8 0 1.985572 -1.548194 0.887467 21 8 0 -1.873773 0.770117 -0.332569 22 8 0 -2.921535 0.933968 0.617105 23 1 0 -3.701675 0.775200 0.076963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087575 0.000000 3 H 1.757910 1.088522 0.000000 4 H 1.771971 1.089502 1.771875 0.000000 5 C 2.166634 1.516564 2.142361 2.149573 0.000000 6 C 2.830045 2.561039 2.811474 3.492216 1.526587 7 H 3.775423 3.465001 3.804753 4.263178 2.125192 8 H 3.296864 2.884674 2.709593 3.842858 2.139380 9 C 2.766182 3.075332 3.370952 4.087851 2.592581 10 H 2.451382 3.007195 3.590886 3.868318 2.682483 11 C 4.269515 4.571943 4.808243 5.574957 3.874749 12 H 4.750484 4.986197 5.386775 5.892346 4.043391 13 H 4.848178 4.990581 5.022967 6.033561 4.244242 14 H 4.676007 5.180850 5.411566 6.180525 4.709403 15 C 3.465559 2.515486 2.809349 2.707715 1.518995 16 H 3.798405 2.785415 2.639766 3.071349 2.144092 17 H 4.297836 3.461035 3.805368 3.702650 2.159652 18 H 3.716315 2.734249 3.142844 2.471776 2.157068 19 O 2.574632 2.346632 3.317280 2.591475 1.484851 20 O 3.803994 3.548543 4.416914 3.812890 2.328791 21 O 2.606947 3.031969 2.940604 4.096066 3.165826 22 O 3.157219 3.927604 3.945065 4.879056 4.292395 23 H 4.043107 4.721196 4.604266 5.715710 4.987346 6 7 8 9 10 6 C 0.000000 7 H 1.089571 0.000000 8 H 1.092188 1.752313 0.000000 9 C 1.524003 2.139708 2.138542 0.000000 10 H 2.162443 2.684959 3.015739 1.092741 0.000000 11 C 2.525744 2.568707 2.948165 1.517363 2.149394 12 H 2.814960 2.459539 3.442771 2.149625 2.468539 13 H 2.739725 2.713049 2.772543 2.157893 3.058928 14 H 3.470678 3.628106 3.867244 2.158457 2.501006 15 C 2.506148 2.698304 2.697550 3.908817 4.145584 16 H 2.781585 3.111717 2.523738 4.203747 4.648846 17 H 2.715077 2.451840 2.977620 4.170693 4.448366 18 H 3.455829 3.675588 3.719709 4.733494 4.783716 19 O 2.439983 2.637273 3.380949 3.034472 2.614313 20 O 2.800574 2.454677 3.774246 3.478159 3.157344 21 O 2.340541 3.247801 2.392338 1.429324 2.048609 22 O 3.603373 4.418466 3.803012 2.313606 2.430725 23 H 4.084807 4.819404 4.116117 2.802157 3.144224 11 12 13 14 15 11 C 0.000000 12 H 1.089789 0.000000 13 H 1.091226 1.770920 0.000000 14 H 1.089103 1.761058 1.775516 0.000000 15 C 4.995816 5.055030 5.143611 5.949746 0.000000 16 H 5.263328 5.485185 5.216567 6.216543 1.089634 17 H 4.986265 4.846155 5.078484 6.013351 1.088475 18 H 5.915842 5.938737 6.157487 6.820115 1.089388 19 O 4.160709 4.031409 4.806196 4.887628 2.428861 20 O 4.197936 3.749368 4.802513 5.008034 2.824033 21 O 2.436332 3.371290 2.728697 2.696618 4.434722 22 O 2.939774 3.866582 3.438451 2.642629 5.686336 23 H 3.010200 4.026145 3.284953 2.544504 6.302411 16 17 18 19 20 16 H 0.000000 17 H 1.770543 0.000000 18 H 1.767954 1.771567 0.000000 19 O 3.379076 2.708055 2.650342 0.000000 20 O 3.836639 2.570235 3.141616 1.297227 0.000000 21 O 4.451201 4.944740 5.208098 3.937724 4.664504 22 O 5.789974 6.213186 6.358779 4.748816 5.505808 23 H 6.306575 6.767198 7.059152 5.540487 6.196762 21 22 23 21 O 0.000000 22 O 1.423564 0.000000 23 H 1.873224 0.962070 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 0.084410 -1.734182 -1.088226 2 6 0 0.888345 -1.784577 -0.357495 3 1 0 0.545766 -2.401587 0.471251 4 1 0 1.754623 -2.259918 -0.816436 5 6 0 1.261692 -0.407194 0.155725 6 6 0 0.118208 0.355172 0.820336 7 1 0 0.478420 1.359976 1.038921 8 1 0 -0.100787 -0.118653 1.779714 9 6 0 -1.177741 0.460941 0.025404 10 1 0 -0.966032 0.480338 -1.046457 11 6 0 -1.991371 1.682344 0.410854 12 1 0 -1.452399 2.589881 0.139697 13 1 0 -2.176322 1.696010 1.486206 14 1 0 -2.945630 1.691419 -0.113982 15 6 0 2.478687 -0.450870 1.063668 16 1 0 2.245400 -1.031749 1.955553 17 1 0 2.770446 0.553157 1.366297 18 1 0 3.317890 -0.923105 0.554260 19 8 0 1.642788 0.315250 -1.084284 20 8 0 2.001751 1.544472 -0.877029 21 8 0 -1.881681 -0.749516 0.312162 22 8 0 -2.927196 -0.897745 -0.642543 23 1 0 -3.707999 -0.736172 -0.104194 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9977596 0.8328235 0.7223332 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 603.3647225396 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 = 603.3490225154 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.66D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000068 0.000024 0.000068 Ang= 0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 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) = -537.186661331 A.U. after 13 cycles NFock= 13 Conv=0.23D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, 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 -0.000002074 -0.000000052 0.000000487 2 6 -0.000002016 0.000004171 -0.000004656 3 1 -0.000001624 0.000001716 -0.000002450 4 1 0.000001086 0.000000988 0.000001279 5 6 0.000009391 -0.000015657 0.000028225 6 6 -0.000004255 0.000004555 -0.000006275 7 1 0.000002220 -0.000000832 -0.000000324 8 1 0.000000857 0.000000906 -0.000004320 9 6 0.000006301 -0.000010941 0.000005963 10 1 -0.000001112 0.000000358 0.000003595 11 6 0.000000107 0.000004416 0.000001333 12 1 0.000002545 -0.000001039 -0.000000480 13 1 0.000000759 -0.000002039 -0.000003509 14 1 -0.000001921 -0.000000220 0.000000062 15 6 -0.000003054 0.000004204 -0.000004466 16 1 0.000000803 0.000002236 -0.000002101 17 1 0.000000513 -0.000000762 0.000001087 18 1 0.000000969 0.000001894 0.000003017 19 8 -0.000006105 0.000007453 -0.000012366 20 8 0.000001390 -0.000001366 0.000005218 21 8 -0.000002290 0.000003189 -0.000008785 22 8 0.000003932 -0.000000873 0.000006728 23 1 -0.000006420 -0.000002303 -0.000007263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028225 RMS 0.000005594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010876 RMS 0.000002382 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= -4.59D-08 DEPred=-3.89D-08 R= 1.18D+00 Trust test= 1.18D+00 RLast= 1.48D-03 DXMaxT set to 4.90D-01 ITU= 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00292 0.00368 0.00391 0.00398 0.00464 Eigenvalues --- 0.00641 0.00754 0.01116 0.03390 0.03820 Eigenvalues --- 0.04210 0.04723 0.05128 0.05575 0.05583 Eigenvalues --- 0.05604 0.05684 0.05746 0.05769 0.06412 Eigenvalues --- 0.07523 0.08324 0.08981 0.12620 0.15758 Eigenvalues --- 0.15953 0.15989 0.16000 0.16001 0.16006 Eigenvalues --- 0.16014 0.16052 0.16169 0.16470 0.16680 Eigenvalues --- 0.17294 0.18763 0.19690 0.23271 0.25480 Eigenvalues --- 0.27896 0.28920 0.29561 0.29835 0.31056 Eigenvalues --- 0.31787 0.33791 0.33956 0.34021 0.34096 Eigenvalues --- 0.34165 0.34177 0.34224 0.34278 0.34298 Eigenvalues --- 0.34472 0.34901 0.35148 0.36148 0.37107 Eigenvalues --- 0.42052 0.52531 0.54037 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.93970 0.05186 0.01275 -0.00234 -0.00196 Iteration 1 RMS(Cart)= 0.00010349 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05522 0.00000 0.00000 0.00000 0.00000 2.05522 R2 2.05701 0.00000 0.00000 0.00000 0.00001 2.05701 R3 2.05886 0.00000 0.00000 0.00000 0.00000 2.05886 R4 2.86589 0.00000 -0.00001 0.00002 0.00001 2.86590 R5 2.88483 0.00000 0.00000 0.00002 0.00001 2.88485 R6 2.87048 0.00000 0.00000 0.00001 0.00001 2.87049 R7 2.80596 -0.00001 0.00002 -0.00008 -0.00006 2.80590 R8 2.05899 0.00000 0.00000 0.00000 0.00000 2.05899 R9 2.06394 0.00000 0.00000 0.00001 0.00001 2.06395 R10 2.87995 0.00000 0.00000 0.00000 0.00000 2.87995 R11 2.06498 0.00000 0.00000 0.00001 0.00001 2.06499 R12 2.86740 0.00000 0.00000 -0.00001 -0.00001 2.86739 R13 2.70103 0.00001 0.00000 0.00002 0.00002 2.70105 R14 2.05940 0.00000 0.00000 0.00000 0.00000 2.05940 R15 2.06212 0.00000 0.00000 0.00001 0.00001 2.06213 R16 2.05811 0.00000 0.00000 0.00000 0.00000 2.05811 R17 2.05911 0.00000 0.00000 0.00000 0.00001 2.05912 R18 2.05692 0.00000 0.00000 0.00000 0.00000 2.05692 R19 2.05864 0.00000 0.00000 0.00000 0.00000 2.05865 R20 2.45140 0.00000 0.00001 -0.00001 0.00000 2.45141 R21 2.69015 0.00000 0.00001 -0.00001 0.00000 2.69014 R22 1.81805 0.00001 0.00000 0.00000 0.00001 1.81806 A1 1.88091 0.00000 0.00000 0.00000 0.00000 1.88091 A2 1.90174 0.00000 0.00000 0.00000 0.00000 1.90174 A3 1.94686 0.00000 0.00000 0.00000 0.00000 1.94686 A4 1.90037 0.00000 0.00000 0.00000 0.00001 1.90038 A5 1.91202 0.00000 0.00000 0.00000 0.00000 1.91202 A6 1.92097 0.00000 0.00000 0.00000 -0.00001 1.92097 A7 2.00038 0.00000 0.00000 -0.00003 -0.00003 2.00035 A8 1.95347 0.00000 0.00000 -0.00003 -0.00003 1.95343 A9 1.79514 0.00000 0.00000 0.00002 0.00002 1.79516 A10 1.93292 0.00000 0.00000 -0.00003 -0.00003 1.93289 A11 1.88898 0.00000 0.00000 0.00003 0.00003 1.88901 A12 1.88339 0.00000 0.00000 0.00005 0.00005 1.88344 A13 1.87575 0.00000 0.00000 -0.00001 -0.00001 1.87574 A14 1.89226 0.00000 0.00000 0.00000 0.00001 1.89227 A15 2.03145 0.00000 0.00000 -0.00001 -0.00002 2.03143 A16 1.86518 0.00000 0.00000 0.00000 0.00000 1.86518 A17 1.89839 0.00000 0.00000 0.00000 0.00000 1.89839 A18 1.89419 0.00000 0.00000 0.00002 0.00002 1.89421 A19 1.92637 0.00000 0.00000 0.00002 0.00002 1.92639 A20 1.95988 0.00000 0.00000 0.00001 0.00001 1.95988 A21 1.82904 0.00000 0.00000 -0.00002 -0.00002 1.82901 A22 1.91641 0.00000 0.00000 0.00002 0.00001 1.91642 A23 1.88309 0.00000 0.00000 0.00000 0.00000 1.88309 A24 1.94619 0.00000 0.00000 -0.00002 -0.00003 1.94617 A25 1.91977 0.00000 0.00000 -0.00001 -0.00001 1.91976 A26 1.92975 0.00000 0.00000 0.00001 0.00001 1.92976 A27 1.93277 0.00000 0.00000 0.00000 0.00000 1.93277 A28 1.89504 0.00000 0.00000 -0.00001 -0.00001 1.89503 A29 1.88230 0.00000 0.00000 0.00001 0.00001 1.88230 A30 1.90316 0.00000 0.00000 0.00000 0.00000 1.90316 A31 1.91033 0.00000 0.00000 0.00001 0.00001 1.91034 A32 1.93309 0.00000 0.00000 0.00001 0.00000 1.93309 A33 1.92853 0.00000 0.00000 -0.00001 -0.00001 1.92851 A34 1.89816 0.00000 0.00000 0.00000 0.00000 1.89817 A35 1.89292 0.00000 0.00000 0.00000 0.00000 1.89292 A36 1.90009 0.00000 0.00000 0.00000 0.00000 1.90009 A37 1.98082 0.00001 0.00001 0.00001 0.00002 1.98084 A38 1.89161 0.00000 -0.00001 0.00000 -0.00001 1.89160 A39 1.77552 0.00000 -0.00001 0.00000 0.00000 1.77552 D1 1.02731 0.00000 0.00000 0.00003 0.00003 1.02734 D2 -3.03602 0.00000 0.00000 -0.00006 -0.00006 -3.03608 D3 -1.01866 0.00000 0.00000 0.00000 0.00000 -1.01866 D4 -1.05374 0.00000 0.00000 0.00003 0.00003 -1.05370 D5 1.16612 0.00000 0.00000 -0.00006 -0.00006 1.16607 D6 -3.09970 0.00000 0.00000 0.00000 0.00000 -3.09970 D7 3.14044 0.00000 0.00000 0.00003 0.00003 3.14047 D8 -0.92289 0.00000 0.00000 -0.00006 -0.00006 -0.92295 D9 1.09447 0.00000 0.00000 0.00000 -0.00001 1.09447 D10 -3.02996 0.00000 -0.00003 -0.00017 -0.00020 -3.03016 D11 1.24300 0.00000 -0.00003 -0.00017 -0.00020 1.24280 D12 -0.89726 0.00000 -0.00003 -0.00019 -0.00022 -0.89749 D13 1.02290 0.00000 -0.00002 -0.00009 -0.00011 1.02280 D14 -0.98733 0.00000 -0.00002 -0.00008 -0.00011 -0.98743 D15 -3.12759 0.00000 -0.00003 -0.00011 -0.00013 -3.12772 D16 -1.03832 0.00000 -0.00003 -0.00015 -0.00017 -1.03850 D17 -3.04856 0.00000 -0.00003 -0.00014 -0.00017 -3.04873 D18 1.09437 0.00000 -0.00003 -0.00017 -0.00020 1.09417 D19 -1.11600 0.00000 0.00000 0.00009 0.00010 -1.11590 D20 3.07444 0.00000 0.00000 0.00009 0.00009 3.07453 D21 0.96744 0.00000 0.00001 0.00009 0.00010 0.96753 D22 1.13968 0.00000 0.00000 0.00001 0.00001 1.13969 D23 -0.95306 0.00000 0.00000 0.00000 0.00000 -0.95306 D24 -3.06007 0.00000 0.00000 0.00001 0.00001 -3.06006 D25 -3.07888 0.00000 0.00000 0.00006 0.00006 -3.07881 D26 1.11157 0.00000 0.00000 0.00005 0.00006 1.11162 D27 -0.99544 0.00000 0.00001 0.00006 0.00006 -0.99538 D28 3.13761 0.00000 -0.00002 0.00004 0.00002 3.13763 D29 1.01418 0.00000 -0.00002 0.00004 0.00003 1.01421 D30 -1.07840 0.00000 -0.00002 0.00003 0.00001 -1.07839 D31 -0.54507 0.00000 -0.00002 0.00010 0.00008 -0.54499 D32 -2.68965 0.00000 -0.00002 0.00006 0.00004 -2.68961 D33 1.47806 0.00000 -0.00001 0.00010 0.00009 1.47815 D34 1.57569 0.00000 -0.00002 0.00008 0.00006 1.57575 D35 -0.56889 0.00000 -0.00002 0.00004 0.00002 -0.56887 D36 -2.68436 0.00000 -0.00002 0.00008 0.00006 -2.68430 D37 -2.68433 0.00000 -0.00002 0.00009 0.00007 -2.68426 D38 1.45428 0.00000 -0.00002 0.00005 0.00003 1.45431 D39 -0.66119 0.00000 -0.00002 0.00009 0.00007 -0.66112 D40 1.14052 0.00000 0.00000 -0.00001 -0.00001 1.14051 D41 -0.95230 0.00000 0.00000 0.00000 0.00000 -0.95230 D42 -3.06377 0.00000 0.00000 -0.00001 -0.00001 -3.06377 D43 -1.00966 0.00000 0.00000 -0.00005 -0.00005 -1.00972 D44 -3.10248 0.00000 0.00000 -0.00004 -0.00004 -3.10252 D45 1.06924 0.00000 0.00000 -0.00005 -0.00005 1.06919 D46 -3.09587 0.00000 0.00000 -0.00005 -0.00005 -3.09591 D47 1.09450 0.00000 0.00000 -0.00004 -0.00004 1.09447 D48 -1.01696 0.00000 0.00000 -0.00005 -0.00005 -1.01701 D49 -2.88123 0.00000 -0.00002 -0.00001 -0.00003 -2.88126 D50 -0.82833 0.00000 -0.00001 0.00000 -0.00001 -0.82834 D51 1.27750 0.00000 -0.00002 0.00001 -0.00001 1.27749 D52 -1.90597 0.00000 -0.00005 -0.00005 -0.00010 -1.90608 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000308 0.001800 YES RMS Displacement 0.000103 0.001200 YES Predicted change in Energy=-2.559169D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0876 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0885 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0895 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5166 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5266 -DE/DX = 0.0 ! ! R6 R(5,15) 1.519 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4849 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0896 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0922 -DE/DX = 0.0 ! ! R10 R(6,9) 1.524 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0927 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5174 -DE/DX = 0.0 ! ! R13 R(9,21) 1.4293 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0898 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0912 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0891 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0896 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0885 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0894 -DE/DX = 0.0 ! ! R20 R(19,20) 1.2972 -DE/DX = 0.0 ! ! R21 R(21,22) 1.4236 -DE/DX = 0.0 ! ! R22 R(22,23) 0.9621 -DE/DX = 0.0 ! ! A1 A(1,2,3) 107.7683 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.9618 -DE/DX = 0.0 ! ! A3 A(1,2,5) 111.5471 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.8834 -DE/DX = 0.0 ! ! A5 A(3,2,5) 109.5508 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.0636 -DE/DX = 0.0 ! ! A7 A(2,5,6) 114.6132 -DE/DX = 0.0 ! ! A8 A(2,5,15) 111.9253 -DE/DX = 0.0 ! ! A9 A(2,5,19) 102.8539 -DE/DX = 0.0 ! ! A10 A(6,5,15) 110.748 -DE/DX = 0.0 ! ! A11 A(6,5,19) 108.2305 -DE/DX = 0.0 ! ! A12 A(15,5,19) 107.9102 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.4724 -DE/DX = 0.0 ! ! A14 A(5,6,8) 108.4186 -DE/DX = 0.0 ! ! A15 A(5,6,9) 116.3933 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.8668 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.7699 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.529 -DE/DX = 0.0 ! ! A19 A(6,9,10) 110.3726 -DE/DX = 0.0 ! ! A20 A(6,9,11) 112.2926 -DE/DX = 0.0 ! ! A21 A(6,9,21) 104.796 -DE/DX = 0.0 ! ! A22 A(10,9,11) 109.802 -DE/DX = 0.0 ! ! A23 A(10,9,21) 107.8931 -DE/DX = 0.0 ! ! A24 A(11,9,21) 111.5087 -DE/DX = 0.0 ! ! A25 A(9,11,12) 109.9948 -DE/DX = 0.0 ! ! A26 A(9,11,13) 110.5665 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.7393 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.5777 -DE/DX = 0.0 ! ! A29 A(12,11,14) 107.8477 -DE/DX = 0.0 ! ! A30 A(13,11,14) 109.0431 -DE/DX = 0.0 ! ! A31 A(5,15,16) 109.4538 -DE/DX = 0.0 ! ! A32 A(5,15,17) 110.7577 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.4964 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.7568 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.4565 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.8674 -DE/DX = 0.0 ! ! A37 A(5,19,20) 113.4928 -DE/DX = 0.0 ! ! A38 A(9,21,22) 108.3814 -DE/DX = 0.0 ! ! A39 A(21,22,23) 101.7298 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 58.8603 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -173.9511 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -58.3647 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -60.3747 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 66.8139 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -177.5997 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 179.9337 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -52.8777 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 62.7087 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -173.6037 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) 71.2185 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) -51.4093 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 58.6081 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -56.5697 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) -179.1975 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -59.4916 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -174.6694 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) 62.7027 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -63.9421 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 176.1527 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 55.43 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 65.2987 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -54.6066 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -175.3292 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -176.4066 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 63.6881 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -57.0345 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) 179.7716 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 58.108 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -61.7878 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -31.2303 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -154.1056 -DE/DX = 0.0 ! ! D33 D(5,6,9,21) 84.6868 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 90.2805 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) -32.5947 -DE/DX = 0.0 ! ! D36 D(7,6,9,21) -153.8023 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -153.8005 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 83.3242 -DE/DX = 0.0 ! ! D39 D(8,6,9,21) -37.8834 -DE/DX = 0.0 ! ! D40 D(6,9,11,12) 65.3467 -DE/DX = 0.0 ! ! D41 D(6,9,11,13) -54.5628 -DE/DX = 0.0 ! ! D42 D(6,9,11,14) -175.5408 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) -57.8495 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) -177.759 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) 61.263 -DE/DX = 0.0 ! ! D46 D(21,9,11,12) -177.3801 -DE/DX = 0.0 ! ! D47 D(21,9,11,13) 62.7104 -DE/DX = 0.0 ! ! D48 D(21,9,11,14) -58.2676 -DE/DX = 0.0 ! ! D49 D(6,9,21,22) -165.0822 -DE/DX = 0.0 ! ! D50 D(10,9,21,22) -47.4598 -DE/DX = 0.0 ! ! D51 D(11,9,21,22) 73.1953 -DE/DX = 0.0 ! ! D52 D(9,21,22,23) -109.2043 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.095392 1.748002 1.068253 2 6 0 0.902439 1.786398 0.340228 3 1 0 0.568202 2.400394 -0.494143 4 1 0 1.771012 2.257628 0.799073 5 6 0 1.265974 0.402296 -0.161835 6 6 0 0.118533 -0.355051 -0.825363 7 1 0 0.471003 -1.364397 -1.035483 8 1 0 -0.092856 0.113794 -1.788885 9 6 0 -1.181216 -0.444195 -0.034610 10 1 0 -0.973670 -0.457780 1.038154 11 6 0 -2.003758 -1.661365 -0.414497 12 1 0 -1.473531 -2.571489 -0.134901 13 1 0 -2.184816 -1.681092 -1.490417 14 1 0 -2.960005 -1.658632 0.106778 15 6 0 2.486666 0.429217 -1.065457 16 1 0 2.261644 1.005709 -1.962297 17 1 0 2.771006 -0.579368 -1.359882 18 1 0 3.327951 0.897928 -0.556227 19 8 0 1.636301 -0.314535 1.084677 20 8 0 1.985572 -1.548194 0.887467 21 8 0 -1.873773 0.770117 -0.332569 22 8 0 -2.921535 0.933968 0.617105 23 1 0 -3.701675 0.775200 0.076963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087575 0.000000 3 H 1.757910 1.088522 0.000000 4 H 1.771971 1.089502 1.771875 0.000000 5 C 2.166634 1.516564 2.142361 2.149573 0.000000 6 C 2.830045 2.561039 2.811474 3.492216 1.526587 7 H 3.775423 3.465001 3.804753 4.263178 2.125192 8 H 3.296864 2.884674 2.709593 3.842858 2.139380 9 C 2.766182 3.075332 3.370952 4.087851 2.592581 10 H 2.451382 3.007195 3.590886 3.868318 2.682483 11 C 4.269515 4.571943 4.808243 5.574957 3.874749 12 H 4.750484 4.986197 5.386775 5.892346 4.043391 13 H 4.848178 4.990581 5.022967 6.033561 4.244242 14 H 4.676007 5.180850 5.411566 6.180525 4.709403 15 C 3.465559 2.515486 2.809349 2.707715 1.518995 16 H 3.798405 2.785415 2.639766 3.071349 2.144092 17 H 4.297836 3.461035 3.805368 3.702650 2.159652 18 H 3.716315 2.734249 3.142844 2.471776 2.157068 19 O 2.574632 2.346632 3.317280 2.591475 1.484851 20 O 3.803994 3.548543 4.416914 3.812890 2.328791 21 O 2.606947 3.031969 2.940604 4.096066 3.165826 22 O 3.157219 3.927604 3.945065 4.879056 4.292395 23 H 4.043107 4.721196 4.604266 5.715710 4.987346 6 7 8 9 10 6 C 0.000000 7 H 1.089571 0.000000 8 H 1.092188 1.752313 0.000000 9 C 1.524003 2.139708 2.138542 0.000000 10 H 2.162443 2.684959 3.015739 1.092741 0.000000 11 C 2.525744 2.568707 2.948165 1.517363 2.149394 12 H 2.814960 2.459539 3.442771 2.149625 2.468539 13 H 2.739725 2.713049 2.772543 2.157893 3.058928 14 H 3.470678 3.628106 3.867244 2.158457 2.501006 15 C 2.506148 2.698304 2.697550 3.908817 4.145584 16 H 2.781585 3.111717 2.523738 4.203747 4.648846 17 H 2.715077 2.451840 2.977620 4.170693 4.448366 18 H 3.455829 3.675588 3.719709 4.733494 4.783716 19 O 2.439983 2.637273 3.380949 3.034472 2.614313 20 O 2.800574 2.454677 3.774246 3.478159 3.157344 21 O 2.340541 3.247801 2.392338 1.429324 2.048609 22 O 3.603373 4.418466 3.803012 2.313606 2.430725 23 H 4.084807 4.819404 4.116117 2.802157 3.144224 11 12 13 14 15 11 C 0.000000 12 H 1.089789 0.000000 13 H 1.091226 1.770920 0.000000 14 H 1.089103 1.761058 1.775516 0.000000 15 C 4.995816 5.055030 5.143611 5.949746 0.000000 16 H 5.263328 5.485185 5.216567 6.216543 1.089634 17 H 4.986265 4.846155 5.078484 6.013351 1.088475 18 H 5.915842 5.938737 6.157487 6.820115 1.089388 19 O 4.160709 4.031409 4.806196 4.887628 2.428861 20 O 4.197936 3.749368 4.802513 5.008034 2.824033 21 O 2.436332 3.371290 2.728697 2.696618 4.434722 22 O 2.939774 3.866582 3.438451 2.642629 5.686336 23 H 3.010200 4.026145 3.284953 2.544504 6.302411 16 17 18 19 20 16 H 0.000000 17 H 1.770543 0.000000 18 H 1.767954 1.771567 0.000000 19 O 3.379076 2.708055 2.650342 0.000000 20 O 3.836639 2.570235 3.141616 1.297227 0.000000 21 O 4.451201 4.944740 5.208098 3.937724 4.664504 22 O 5.789974 6.213186 6.358779 4.748816 5.505808 23 H 6.306575 6.767198 7.059152 5.540487 6.196762 21 22 23 21 O 0.000000 22 O 1.423564 0.000000 23 H 1.873224 0.962070 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 0.084410 -1.734182 -1.088226 2 6 0 0.888345 -1.784577 -0.357495 3 1 0 0.545766 -2.401587 0.471251 4 1 0 1.754623 -2.259918 -0.816436 5 6 0 1.261692 -0.407194 0.155725 6 6 0 0.118208 0.355172 0.820336 7 1 0 0.478420 1.359976 1.038921 8 1 0 -0.100787 -0.118653 1.779714 9 6 0 -1.177741 0.460941 0.025404 10 1 0 -0.966032 0.480338 -1.046457 11 6 0 -1.991371 1.682344 0.410854 12 1 0 -1.452399 2.589881 0.139697 13 1 0 -2.176322 1.696010 1.486206 14 1 0 -2.945630 1.691419 -0.113982 15 6 0 2.478687 -0.450870 1.063668 16 1 0 2.245400 -1.031749 1.955553 17 1 0 2.770446 0.553157 1.366297 18 1 0 3.317890 -0.923105 0.554260 19 8 0 1.642788 0.315250 -1.084284 20 8 0 2.001751 1.544472 -0.877029 21 8 0 -1.881681 -0.749516 0.312162 22 8 0 -2.927196 -0.897745 -0.642543 23 1 0 -3.707999 -0.736172 -0.104194 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9977596 0.8328235 0.7223332 ********************************************************************** 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 -- -19.36725 -19.31831 -19.31622 -19.31427 -10.36425 Alpha occ. eigenvalues -- -10.34760 -10.29808 -10.28637 -10.28234 -10.28214 Alpha occ. eigenvalues -- -1.30384 -1.24058 -1.02750 -0.99171 -0.89275 Alpha occ. eigenvalues -- -0.86218 -0.80344 -0.80179 -0.70317 -0.67339 Alpha occ. eigenvalues -- -0.64361 -0.60749 -0.59906 -0.58326 -0.56322 Alpha occ. eigenvalues -- -0.55855 -0.54270 -0.51272 -0.50231 -0.49319 Alpha occ. eigenvalues -- -0.48094 -0.47851 -0.47347 -0.46491 -0.45293 Alpha occ. eigenvalues -- -0.43050 -0.42117 -0.39639 -0.36221 -0.36038 Alpha occ. eigenvalues -- -0.35738 Alpha virt. eigenvalues -- 0.02804 0.03246 0.03772 0.04302 0.04952 Alpha virt. eigenvalues -- 0.05428 0.05575 0.06046 0.06887 0.07467 Alpha virt. eigenvalues -- 0.07588 0.08344 0.08906 0.09858 0.10111 Alpha virt. eigenvalues -- 0.10934 0.11359 0.11597 0.11909 0.12367 Alpha virt. eigenvalues -- 0.12978 0.13179 0.13559 0.13880 0.14316 Alpha virt. eigenvalues -- 0.14498 0.14681 0.15000 0.15544 0.16232 Alpha virt. eigenvalues -- 0.16721 0.17614 0.17701 0.18007 0.18248 Alpha virt. eigenvalues -- 0.19058 0.19532 0.19857 0.20460 0.20560 Alpha virt. eigenvalues -- 0.20729 0.22127 0.22424 0.22547 0.22958 Alpha virt. eigenvalues -- 0.23463 0.24139 0.24516 0.24946 0.25127 Alpha virt. eigenvalues -- 0.25602 0.26019 0.26709 0.27250 0.27741 Alpha virt. eigenvalues -- 0.28367 0.28608 0.28922 0.29197 0.29729 Alpha virt. eigenvalues -- 0.30343 0.30631 0.30906 0.32010 0.32086 Alpha virt. eigenvalues -- 0.33324 0.33612 0.33833 0.34298 0.34687 Alpha virt. eigenvalues -- 0.35028 0.35608 0.36148 0.36480 0.36758 Alpha virt. eigenvalues -- 0.37143 0.37324 0.38220 0.38354 0.38772 Alpha virt. eigenvalues -- 0.38838 0.39153 0.39884 0.40098 0.40448 Alpha virt. eigenvalues -- 0.41063 0.41953 0.42029 0.42369 0.42692 Alpha virt. eigenvalues -- 0.42981 0.43486 0.43798 0.44004 0.44707 Alpha virt. eigenvalues -- 0.45083 0.45597 0.46444 0.46522 0.47304 Alpha virt. eigenvalues -- 0.47626 0.48031 0.48321 0.48599 0.49297 Alpha virt. eigenvalues -- 0.49513 0.50313 0.50710 0.50979 0.51595 Alpha virt. eigenvalues -- 0.51827 0.52059 0.52291 0.52842 0.53513 Alpha virt. eigenvalues -- 0.54016 0.55099 0.55610 0.55909 0.56353 Alpha virt. eigenvalues -- 0.56757 0.57509 0.57866 0.58444 0.58642 Alpha virt. eigenvalues -- 0.59956 0.60540 0.61318 0.61407 0.61766 Alpha virt. eigenvalues -- 0.62870 0.63340 0.63562 0.63862 0.64762 Alpha virt. eigenvalues -- 0.65516 0.65879 0.66400 0.66747 0.67542 Alpha virt. eigenvalues -- 0.69495 0.69779 0.69982 0.70737 0.71646 Alpha virt. eigenvalues -- 0.72002 0.73021 0.73215 0.73574 0.74175 Alpha virt. eigenvalues -- 0.75056 0.75379 0.76154 0.76769 0.77605 Alpha virt. eigenvalues -- 0.78118 0.78709 0.79171 0.79903 0.80629 Alpha virt. eigenvalues -- 0.81351 0.81393 0.81854 0.82062 0.82800 Alpha virt. eigenvalues -- 0.83304 0.84420 0.84829 0.84991 0.85756 Alpha virt. eigenvalues -- 0.86735 0.87149 0.88017 0.88706 0.88783 Alpha virt. eigenvalues -- 0.89519 0.89849 0.90643 0.91192 0.91879 Alpha virt. eigenvalues -- 0.92213 0.92423 0.92809 0.93434 0.93789 Alpha virt. eigenvalues -- 0.94781 0.94880 0.95972 0.96432 0.96668 Alpha virt. eigenvalues -- 0.97021 0.97681 0.98340 0.98530 0.99712 Alpha virt. eigenvalues -- 1.00001 1.00424 1.00893 1.01973 1.02591 Alpha virt. eigenvalues -- 1.03222 1.03286 1.03889 1.04477 1.05622 Alpha virt. eigenvalues -- 1.06096 1.06558 1.06862 1.07262 1.08002 Alpha virt. eigenvalues -- 1.08825 1.09316 1.10094 1.10658 1.11058 Alpha virt. eigenvalues -- 1.11560 1.12230 1.12851 1.13673 1.14010 Alpha virt. eigenvalues -- 1.14703 1.15236 1.16028 1.16546 1.17610 Alpha virt. eigenvalues -- 1.18470 1.19206 1.19687 1.20399 1.20792 Alpha virt. eigenvalues -- 1.21549 1.21785 1.23944 1.24045 1.24303 Alpha virt. eigenvalues -- 1.24902 1.25804 1.26273 1.27460 1.27576 Alpha virt. eigenvalues -- 1.29343 1.29444 1.30108 1.31091 1.31737 Alpha virt. eigenvalues -- 1.32218 1.33228 1.33987 1.35025 1.35392 Alpha virt. eigenvalues -- 1.35725 1.36441 1.37597 1.38201 1.38640 Alpha virt. eigenvalues -- 1.39394 1.39853 1.40543 1.41363 1.42009 Alpha virt. eigenvalues -- 1.42202 1.44213 1.44878 1.45202 1.45851 Alpha virt. eigenvalues -- 1.46173 1.46390 1.47018 1.47894 1.48456 Alpha virt. eigenvalues -- 1.49458 1.50141 1.51196 1.52160 1.52573 Alpha virt. eigenvalues -- 1.53009 1.53859 1.54187 1.55304 1.55684 Alpha virt. eigenvalues -- 1.56488 1.56886 1.57534 1.58406 1.58666 Alpha virt. eigenvalues -- 1.59288 1.59991 1.60774 1.61015 1.61670 Alpha virt. eigenvalues -- 1.61789 1.62479 1.63467 1.64171 1.64539 Alpha virt. eigenvalues -- 1.65687 1.65794 1.66738 1.67635 1.67701 Alpha virt. eigenvalues -- 1.69075 1.69454 1.70957 1.71560 1.71989 Alpha virt. eigenvalues -- 1.72373 1.72700 1.73491 1.74553 1.75014 Alpha virt. eigenvalues -- 1.75603 1.76395 1.77670 1.77725 1.78355 Alpha virt. eigenvalues -- 1.78742 1.80015 1.80918 1.81205 1.82124 Alpha virt. eigenvalues -- 1.82559 1.83342 1.84313 1.84867 1.85885 Alpha virt. eigenvalues -- 1.86951 1.87872 1.88558 1.89926 1.91415 Alpha virt. eigenvalues -- 1.91568 1.91854 1.93197 1.94535 1.94857 Alpha virt. eigenvalues -- 1.96086 1.96664 1.97434 1.97469 1.98116 Alpha virt. eigenvalues -- 1.99661 1.99861 2.01114 2.02231 2.03553 Alpha virt. eigenvalues -- 2.03936 2.04907 2.06363 2.07028 2.08144 Alpha virt. eigenvalues -- 2.08458 2.09023 2.11128 2.11391 2.11744 Alpha virt. eigenvalues -- 2.12619 2.13918 2.14265 2.14697 2.16195 Alpha virt. eigenvalues -- 2.16707 2.17046 2.17889 2.18535 2.20241 Alpha virt. eigenvalues -- 2.22041 2.22523 2.23270 2.24197 2.24794 Alpha virt. eigenvalues -- 2.25383 2.26832 2.27512 2.27874 2.28902 Alpha virt. eigenvalues -- 2.30528 2.31410 2.32046 2.32785 2.33819 Alpha virt. eigenvalues -- 2.34192 2.35386 2.35900 2.36781 2.39164 Alpha virt. eigenvalues -- 2.40171 2.40632 2.41876 2.42374 2.44381 Alpha virt. eigenvalues -- 2.45042 2.47373 2.48375 2.49321 2.50549 Alpha virt. eigenvalues -- 2.51918 2.53045 2.54143 2.56125 2.56565 Alpha virt. eigenvalues -- 2.57704 2.59049 2.61314 2.62532 2.64065 Alpha virt. eigenvalues -- 2.66970 2.68322 2.69684 2.70630 2.71644 Alpha virt. eigenvalues -- 2.72133 2.74396 2.75556 2.77157 2.77404 Alpha virt. eigenvalues -- 2.79266 2.79760 2.81430 2.84025 2.86682 Alpha virt. eigenvalues -- 2.89669 2.89779 2.92294 2.97231 2.97894 Alpha virt. eigenvalues -- 2.99627 3.00374 3.01983 3.03809 3.04472 Alpha virt. eigenvalues -- 3.07387 3.08689 3.10653 3.13859 3.16950 Alpha virt. eigenvalues -- 3.18248 3.19840 3.21076 3.23040 3.24071 Alpha virt. eigenvalues -- 3.26184 3.26869 3.27575 3.29461 3.30479 Alpha virt. eigenvalues -- 3.32445 3.33352 3.35854 3.37248 3.37463 Alpha virt. eigenvalues -- 3.38959 3.40468 3.42587 3.43053 3.44120 Alpha virt. eigenvalues -- 3.45660 3.46768 3.47589 3.48576 3.49803 Alpha virt. eigenvalues -- 3.51597 3.51876 3.52817 3.53627 3.55374 Alpha virt. eigenvalues -- 3.55558 3.56466 3.57809 3.59145 3.59874 Alpha virt. eigenvalues -- 3.61395 3.62078 3.63146 3.63496 3.64857 Alpha virt. eigenvalues -- 3.66111 3.66888 3.67594 3.68686 3.70685 Alpha virt. eigenvalues -- 3.71473 3.72328 3.73255 3.74962 3.76120 Alpha virt. eigenvalues -- 3.76424 3.76959 3.78048 3.79125 3.80453 Alpha virt. eigenvalues -- 3.81334 3.81973 3.84694 3.85129 3.86187 Alpha virt. eigenvalues -- 3.86744 3.88090 3.89889 3.90340 3.92838 Alpha virt. eigenvalues -- 3.93798 3.94502 3.94872 3.96518 3.96914 Alpha virt. eigenvalues -- 3.98264 3.99895 4.01087 4.01718 4.01937 Alpha virt. eigenvalues -- 4.03383 4.04230 4.05440 4.06497 4.08130 Alpha virt. eigenvalues -- 4.09628 4.10065 4.12303 4.12894 4.14803 Alpha virt. eigenvalues -- 4.15077 4.15618 4.17106 4.18807 4.20010 Alpha virt. eigenvalues -- 4.20357 4.22617 4.22920 4.23862 4.25109 Alpha virt. eigenvalues -- 4.27239 4.28579 4.29949 4.31256 4.33017 Alpha virt. eigenvalues -- 4.33700 4.34514 4.37326 4.38105 4.38962 Alpha virt. eigenvalues -- 4.40342 4.41757 4.42687 4.43184 4.44702 Alpha virt. eigenvalues -- 4.46011 4.48202 4.50441 4.52810 4.53341 Alpha virt. eigenvalues -- 4.55263 4.55370 4.56340 4.57267 4.57981 Alpha virt. eigenvalues -- 4.60658 4.61894 4.62551 4.63061 4.64642 Alpha virt. eigenvalues -- 4.65079 4.65783 4.67256 4.69273 4.69832 Alpha virt. eigenvalues -- 4.71657 4.71884 4.73825 4.74849 4.76961 Alpha virt. eigenvalues -- 4.78996 4.80180 4.80934 4.83095 4.84015 Alpha virt. eigenvalues -- 4.85637 4.86634 4.87311 4.90135 4.91430 Alpha virt. eigenvalues -- 4.93814 4.94405 4.95487 4.96118 4.98155 Alpha virt. eigenvalues -- 4.99265 5.01205 5.03947 5.05763 5.07045 Alpha virt. eigenvalues -- 5.07325 5.08819 5.10975 5.11899 5.14143 Alpha virt. eigenvalues -- 5.14291 5.15153 5.16656 5.17814 5.19173 Alpha virt. eigenvalues -- 5.20510 5.21189 5.22569 5.23780 5.25517 Alpha virt. eigenvalues -- 5.26914 5.27783 5.28368 5.28988 5.30656 Alpha virt. eigenvalues -- 5.32510 5.34374 5.35411 5.39729 5.40674 Alpha virt. eigenvalues -- 5.41129 5.44556 5.45144 5.48694 5.49687 Alpha virt. eigenvalues -- 5.51890 5.53276 5.53999 5.57146 5.58416 Alpha virt. eigenvalues -- 5.61580 5.62526 5.64836 5.65666 5.69591 Alpha virt. eigenvalues -- 5.70632 5.78639 5.80143 5.81004 5.85135 Alpha virt. eigenvalues -- 5.86322 5.89254 5.89989 5.91948 5.93358 Alpha virt. eigenvalues -- 5.95600 5.95876 5.97974 6.01046 6.03345 Alpha virt. eigenvalues -- 6.06029 6.07075 6.07939 6.10663 6.11940 Alpha virt. eigenvalues -- 6.17168 6.20905 6.24836 6.29652 6.30932 Alpha virt. eigenvalues -- 6.33634 6.34140 6.38651 6.41179 6.46725 Alpha virt. eigenvalues -- 6.47658 6.51237 6.52921 6.55149 6.57992 Alpha virt. eigenvalues -- 6.60562 6.61154 6.62205 6.65011 6.67110 Alpha virt. eigenvalues -- 6.69421 6.69738 6.73128 6.73570 6.76103 Alpha virt. eigenvalues -- 6.77812 6.81412 6.83467 6.85214 6.88110 Alpha virt. eigenvalues -- 6.90582 6.93523 6.94417 6.95405 7.01057 Alpha virt. eigenvalues -- 7.01813 7.06275 7.06484 7.11437 7.14551 Alpha virt. eigenvalues -- 7.20643 7.21487 7.23421 7.28072 7.34331 Alpha virt. eigenvalues -- 7.36554 7.36704 7.45114 7.48657 7.50918 Alpha virt. eigenvalues -- 7.60515 7.76210 7.84558 7.87692 8.01861 Alpha virt. eigenvalues -- 8.23255 8.37460 8.41046 13.79929 15.39261 Alpha virt. eigenvalues -- 15.73054 16.10682 17.54443 17.80755 18.09815 Alpha virt. eigenvalues -- 18.51830 18.65750 19.74840 Beta occ. eigenvalues -- -19.35814 -19.31621 -19.31427 -19.30166 -10.36460 Beta occ. eigenvalues -- -10.34761 -10.29789 -10.28617 -10.28233 -10.28214 Beta occ. eigenvalues -- -1.27509 -1.24057 -1.02703 -0.97077 -0.88030 Beta occ. eigenvalues -- -0.85392 -0.80214 -0.80098 -0.70210 -0.66492 Beta occ. eigenvalues -- -0.64137 -0.60061 -0.57417 -0.57230 -0.56213 Beta occ. eigenvalues -- -0.55078 -0.52041 -0.50320 -0.50080 -0.48957 Beta occ. eigenvalues -- -0.47737 -0.47468 -0.46913 -0.46150 -0.44644 Beta occ. eigenvalues -- -0.42813 -0.41340 -0.39637 -0.35810 -0.34280 Beta virt. eigenvalues -- -0.02835 0.02808 0.03258 0.03773 0.04324 Beta virt. eigenvalues -- 0.04977 0.05435 0.05580 0.06045 0.06894 Beta virt. eigenvalues -- 0.07520 0.07598 0.08339 0.08919 0.09874 Beta virt. eigenvalues -- 0.10135 0.10948 0.11363 0.11611 0.11984 Beta virt. eigenvalues -- 0.12479 0.12974 0.13234 0.13569 0.13927 Beta virt. eigenvalues -- 0.14321 0.14520 0.14708 0.15009 0.15580 Beta virt. eigenvalues -- 0.16250 0.16748 0.17623 0.17714 0.18229 Beta virt. eigenvalues -- 0.18351 0.19258 0.19548 0.19899 0.20518 Beta virt. eigenvalues -- 0.20604 0.20806 0.22195 0.22553 0.22682 Beta virt. eigenvalues -- 0.23260 0.23618 0.24207 0.24539 0.24961 Beta virt. eigenvalues -- 0.25183 0.25643 0.26194 0.26720 0.27523 Beta virt. eigenvalues -- 0.27767 0.28588 0.28676 0.28958 0.29237 Beta virt. eigenvalues -- 0.29876 0.30395 0.30964 0.31050 0.32125 Beta virt. eigenvalues -- 0.32132 0.33332 0.33623 0.33874 0.34332 Beta virt. eigenvalues -- 0.34721 0.35041 0.35637 0.36176 0.36502 Beta virt. eigenvalues -- 0.36772 0.37173 0.37346 0.38239 0.38371 Beta virt. eigenvalues -- 0.38790 0.38859 0.39150 0.39901 0.40115 Beta virt. eigenvalues -- 0.40494 0.41070 0.41979 0.42040 0.42390 Beta virt. eigenvalues -- 0.42750 0.42982 0.43512 0.43837 0.44036 Beta virt. eigenvalues -- 0.44730 0.45130 0.45619 0.46480 0.46563 Beta virt. eigenvalues -- 0.47333 0.47637 0.48037 0.48356 0.48621 Beta virt. eigenvalues -- 0.49321 0.49542 0.50355 0.50769 0.50997 Beta virt. eigenvalues -- 0.51604 0.51848 0.52072 0.52311 0.52878 Beta virt. eigenvalues -- 0.53531 0.54053 0.55105 0.55627 0.55913 Beta virt. eigenvalues -- 0.56367 0.56801 0.57531 0.57897 0.58449 Beta virt. eigenvalues -- 0.58681 0.59968 0.60577 0.61363 0.61437 Beta virt. eigenvalues -- 0.61808 0.62870 0.63403 0.63609 0.63885 Beta virt. eigenvalues -- 0.64784 0.65552 0.65965 0.66408 0.66829 Beta virt. eigenvalues -- 0.67586 0.69520 0.69800 0.70012 0.70788 Beta virt. eigenvalues -- 0.71691 0.72107 0.73148 0.73360 0.73644 Beta virt. eigenvalues -- 0.74264 0.75136 0.75430 0.76319 0.76932 Beta virt. eigenvalues -- 0.77666 0.78160 0.78728 0.79237 0.79915 Beta virt. eigenvalues -- 0.80700 0.81405 0.81421 0.81894 0.82266 Beta virt. eigenvalues -- 0.82855 0.83327 0.84449 0.84918 0.85052 Beta virt. eigenvalues -- 0.85782 0.86825 0.87275 0.88033 0.88727 Beta virt. eigenvalues -- 0.88857 0.89642 0.89935 0.90701 0.91218 Beta virt. eigenvalues -- 0.91898 0.92297 0.92473 0.92851 0.93461 Beta virt. eigenvalues -- 0.93875 0.94872 0.94953 0.96054 0.96587 Beta virt. eigenvalues -- 0.96698 0.97069 0.97766 0.98414 0.98576 Beta virt. eigenvalues -- 0.99790 1.00056 1.00469 1.00951 1.01981 Beta virt. eigenvalues -- 1.02606 1.03273 1.03331 1.03912 1.04670 Beta virt. eigenvalues -- 1.05629 1.06125 1.06608 1.06887 1.07284 Beta virt. eigenvalues -- 1.08058 1.08856 1.09362 1.10194 1.10696 Beta virt. eigenvalues -- 1.11130 1.11573 1.12244 1.12907 1.13759 Beta virt. eigenvalues -- 1.14066 1.14740 1.15264 1.16087 1.16567 Beta virt. eigenvalues -- 1.17647 1.18490 1.19253 1.19765 1.20436 Beta virt. eigenvalues -- 1.20875 1.21634 1.21843 1.23974 1.24128 Beta virt. eigenvalues -- 1.24419 1.24930 1.25852 1.26339 1.27475 Beta virt. eigenvalues -- 1.27620 1.29370 1.29498 1.30150 1.31117 Beta virt. eigenvalues -- 1.31750 1.32230 1.33246 1.34046 1.35096 Beta virt. eigenvalues -- 1.35449 1.35738 1.36538 1.37716 1.38302 Beta virt. eigenvalues -- 1.38662 1.39423 1.39893 1.40554 1.41377 Beta virt. eigenvalues -- 1.42087 1.42236 1.44357 1.44933 1.45322 Beta virt. eigenvalues -- 1.45947 1.46248 1.46492 1.47080 1.47979 Beta virt. eigenvalues -- 1.48747 1.49557 1.50186 1.51312 1.52182 Beta virt. eigenvalues -- 1.52586 1.53038 1.53932 1.54343 1.55335 Beta virt. eigenvalues -- 1.55873 1.56538 1.56966 1.57566 1.58429 Beta virt. eigenvalues -- 1.58706 1.59339 1.60112 1.60833 1.61079 Beta virt. eigenvalues -- 1.61768 1.61853 1.62551 1.63501 1.64238 Beta virt. eigenvalues -- 1.64581 1.65784 1.65851 1.66767 1.67652 Beta virt. eigenvalues -- 1.67755 1.69114 1.69486 1.71031 1.71610 Beta virt. eigenvalues -- 1.72035 1.72410 1.72743 1.73568 1.74683 Beta virt. eigenvalues -- 1.75085 1.75705 1.76540 1.77802 1.77857 Beta virt. eigenvalues -- 1.78426 1.78795 1.80058 1.81024 1.81283 Beta virt. eigenvalues -- 1.82143 1.82578 1.83395 1.84393 1.84948 Beta virt. eigenvalues -- 1.86017 1.87061 1.87921 1.88651 1.90028 Beta virt. eigenvalues -- 1.91440 1.91658 1.91941 1.93401 1.94676 Beta virt. eigenvalues -- 1.94942 1.96241 1.96745 1.97487 1.97542 Beta virt. eigenvalues -- 1.98220 1.99874 2.00013 2.01205 2.02345 Beta virt. eigenvalues -- 2.03774 2.04054 2.05064 2.06488 2.07253 Beta virt. eigenvalues -- 2.08232 2.08547 2.09151 2.11238 2.11569 Beta virt. eigenvalues -- 2.11839 2.12792 2.14160 2.14351 2.14884 Beta virt. eigenvalues -- 2.16515 2.16987 2.17401 2.18044 2.18751 Beta virt. eigenvalues -- 2.20411 2.22259 2.22706 2.23429 2.24644 Beta virt. eigenvalues -- 2.25009 2.25970 2.27009 2.27777 2.28230 Beta virt. eigenvalues -- 2.29303 2.30811 2.31606 2.32182 2.33162 Beta virt. eigenvalues -- 2.34067 2.34489 2.35631 2.36360 2.36940 Beta virt. eigenvalues -- 2.39533 2.40316 2.40679 2.42003 2.42758 Beta virt. eigenvalues -- 2.44697 2.45472 2.47530 2.48535 2.49434 Beta virt. eigenvalues -- 2.51072 2.52054 2.53318 2.54399 2.56365 Beta virt. eigenvalues -- 2.56729 2.57822 2.59277 2.61595 2.62907 Beta virt. eigenvalues -- 2.64599 2.67191 2.68519 2.69988 2.70847 Beta virt. eigenvalues -- 2.72031 2.72419 2.74660 2.75773 2.77254 Beta virt. eigenvalues -- 2.77546 2.79420 2.80084 2.81678 2.84128 Beta virt. eigenvalues -- 2.86909 2.89726 2.89860 2.92427 2.97333 Beta virt. eigenvalues -- 2.98229 2.99737 3.00537 3.02312 3.04120 Beta virt. eigenvalues -- 3.04840 3.07543 3.08929 3.10845 3.14032 Beta virt. eigenvalues -- 3.17020 3.18332 3.20115 3.21231 3.23347 Beta virt. eigenvalues -- 3.24142 3.26312 3.26962 3.27672 3.29590 Beta virt. eigenvalues -- 3.31214 3.32538 3.33467 3.35951 3.37475 Beta virt. eigenvalues -- 3.37507 3.39519 3.40759 3.42712 3.43143 Beta virt. eigenvalues -- 3.44258 3.45807 3.46813 3.47740 3.48690 Beta virt. eigenvalues -- 3.49860 3.51629 3.51984 3.52893 3.53713 Beta virt. eigenvalues -- 3.55421 3.55610 3.56580 3.57863 3.59188 Beta virt. eigenvalues -- 3.59963 3.61435 3.62133 3.63219 3.63632 Beta virt. eigenvalues -- 3.64891 3.66216 3.66933 3.67632 3.68756 Beta virt. eigenvalues -- 3.70822 3.71549 3.72376 3.73351 3.75034 Beta virt. eigenvalues -- 3.76192 3.76464 3.77011 3.78111 3.79171 Beta virt. eigenvalues -- 3.80548 3.81367 3.82014 3.84730 3.85196 Beta virt. eigenvalues -- 3.86238 3.86800 3.88157 3.89928 3.90425 Beta virt. eigenvalues -- 3.92895 3.93911 3.94539 3.94901 3.96635 Beta virt. eigenvalues -- 3.97032 3.98355 3.99958 4.01125 4.01867 Beta virt. eigenvalues -- 4.01969 4.03442 4.04264 4.05500 4.06532 Beta virt. eigenvalues -- 4.08187 4.09654 4.10113 4.12354 4.12931 Beta virt. eigenvalues -- 4.14893 4.15129 4.15668 4.17176 4.18909 Beta virt. eigenvalues -- 4.20061 4.20458 4.22670 4.23015 4.23911 Beta virt. eigenvalues -- 4.25156 4.27324 4.28629 4.30018 4.31349 Beta virt. eigenvalues -- 4.33064 4.33749 4.34566 4.37430 4.38187 Beta virt. eigenvalues -- 4.39197 4.40401 4.41820 4.42809 4.43227 Beta virt. eigenvalues -- 4.44794 4.46108 4.48707 4.50546 4.53388 Beta virt. eigenvalues -- 4.53622 4.55306 4.55507 4.56627 4.57288 Beta virt. eigenvalues -- 4.58067 4.60861 4.62360 4.62673 4.63109 Beta virt. eigenvalues -- 4.64789 4.65131 4.66022 4.67592 4.69294 Beta virt. eigenvalues -- 4.70285 4.71736 4.72029 4.73990 4.75718 Beta virt. eigenvalues -- 4.77363 4.79009 4.80581 4.81418 4.83297 Beta virt. eigenvalues -- 4.84172 4.85762 4.86920 4.87464 4.90873 Beta virt. eigenvalues -- 4.91722 4.94011 4.94492 4.95587 4.96348 Beta virt. eigenvalues -- 4.98237 4.99435 5.01398 5.04067 5.05846 Beta virt. eigenvalues -- 5.07090 5.07372 5.08885 5.11073 5.11942 Beta virt. eigenvalues -- 5.14199 5.14381 5.15407 5.16771 5.17908 Beta virt. eigenvalues -- 5.19309 5.20559 5.21202 5.22609 5.23820 Beta virt. eigenvalues -- 5.25580 5.26980 5.27871 5.28462 5.29046 Beta virt. eigenvalues -- 5.30733 5.32646 5.34460 5.35453 5.39750 Beta virt. eigenvalues -- 5.40736 5.41190 5.44608 5.45203 5.48716 Beta virt. eigenvalues -- 5.49706 5.51925 5.53310 5.54014 5.57259 Beta virt. eigenvalues -- 5.58442 5.61643 5.62655 5.64920 5.65726 Beta virt. eigenvalues -- 5.69647 5.70666 5.78897 5.80169 5.81536 Beta virt. eigenvalues -- 5.85251 5.86490 5.89593 5.90085 5.91972 Beta virt. eigenvalues -- 5.93422 5.95691 5.95971 5.98486 6.01193 Beta virt. eigenvalues -- 6.04097 6.06616 6.07377 6.09032 6.11596 Beta virt. eigenvalues -- 6.12446 6.17247 6.21000 6.25741 6.31759 Beta virt. eigenvalues -- 6.31965 6.34482 6.36459 6.39343 6.43367 Beta virt. eigenvalues -- 6.47162 6.47838 6.51377 6.54686 6.55970 Beta virt. eigenvalues -- 6.58317 6.60624 6.62173 6.63681 6.65685 Beta virt. eigenvalues -- 6.68464 6.69900 6.71393 6.73590 6.74254 Beta virt. eigenvalues -- 6.77143 6.78817 6.81734 6.83605 6.90496 Beta virt. eigenvalues -- 6.90583 6.92644 6.93689 6.95259 6.96112 Beta virt. eigenvalues -- 7.01245 7.04211 7.07258 7.08671 7.12170 Beta virt. eigenvalues -- 7.14926 7.20956 7.23087 7.27039 7.29276 Beta virt. eigenvalues -- 7.34580 7.36796 7.39210 7.46389 7.48790 Beta virt. eigenvalues -- 7.53847 7.60823 7.76247 7.85660 7.87709 Beta virt. eigenvalues -- 8.03150 8.23262 8.37472 8.42052 13.82648 Beta virt. eigenvalues -- 15.39403 15.73120 16.11856 17.54444 17.80753 Beta virt. eigenvalues -- 18.09843 18.51853 18.65751 19.74878 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.458139 0.376259 -0.029302 -0.012016 -0.063231 -0.098228 2 C 0.376259 7.033886 0.379779 0.562844 -0.892820 -0.066712 3 H -0.029302 0.379779 0.416064 -0.015719 -0.043123 0.017003 4 H -0.012016 0.562844 -0.015719 0.454472 -0.158736 0.017660 5 C -0.063231 -0.892820 -0.043123 -0.158736 7.006725 -0.688345 6 C -0.098228 -0.066712 0.017003 0.017660 -0.688345 7.203555 7 H -0.007829 0.020278 0.010417 0.001225 -0.057698 0.436523 8 H 0.008895 0.069157 -0.008406 0.008426 -0.074790 0.154000 9 C 0.004378 -0.069147 -0.006154 -0.000209 0.293871 -0.425661 10 H -0.003421 -0.025060 -0.005939 -0.000209 0.012878 -0.049379 11 C 0.007809 0.009766 -0.000725 0.000512 -0.082739 0.005187 12 H 0.001309 0.001733 -0.000280 -0.000102 -0.008127 -0.017520 13 H 0.000508 0.000669 -0.000344 0.000021 -0.007229 -0.005063 14 H 0.000581 0.003001 0.000431 -0.000033 -0.008070 0.003868 15 C 0.033377 -0.123258 -0.022631 -0.057412 -0.760539 0.146725 16 H 0.003194 -0.026581 -0.003091 -0.008481 -0.015932 -0.019891 17 H 0.003048 0.007764 -0.004460 -0.000311 -0.073814 -0.038265 18 H -0.003093 -0.022822 0.003499 -0.014950 -0.056197 0.007995 19 O 0.039134 0.062643 -0.003994 0.027001 -0.370646 0.099803 20 O -0.004690 0.016906 0.001100 -0.002486 -0.074310 -0.046973 21 O -0.036323 -0.023600 -0.001663 0.002541 -0.007736 0.048293 22 O 0.013033 -0.003115 0.000682 -0.001062 0.007865 -0.021156 23 H -0.000732 0.000416 -0.000284 0.000247 0.001943 0.006165 7 8 9 10 11 12 1 H -0.007829 0.008895 0.004378 -0.003421 0.007809 0.001309 2 C 0.020278 0.069157 -0.069147 -0.025060 0.009766 0.001733 3 H 0.010417 -0.008406 -0.006154 -0.005939 -0.000725 -0.000280 4 H 0.001225 0.008426 -0.000209 -0.000209 0.000512 -0.000102 5 C -0.057698 -0.074790 0.293871 0.012878 -0.082739 -0.008127 6 C 0.436523 0.154000 -0.425661 -0.049379 0.005187 -0.017520 7 H 0.586927 -0.079831 -0.054736 0.007495 -0.026543 -0.013495 8 H -0.079831 0.600450 -0.061064 0.023610 -0.024709 0.002915 9 C -0.054736 -0.061064 6.014373 0.377959 -0.497317 -0.019551 10 H 0.007495 0.023610 0.377959 0.613517 -0.172300 -0.019803 11 C -0.026543 -0.024709 -0.497317 -0.172300 6.707356 0.464534 12 H -0.013495 0.002915 -0.019551 -0.019803 0.464534 0.366980 13 H -0.011394 0.001746 -0.036009 -0.013292 0.406664 0.004197 14 H 0.005738 -0.005347 -0.077947 -0.009396 0.452697 0.001390 15 C -0.105027 -0.054750 -0.057901 -0.013172 -0.000053 0.002367 16 H -0.000813 -0.021322 0.005811 0.000274 0.000639 0.000038 17 H -0.024792 0.001819 0.002141 0.000434 -0.000140 0.000410 18 H -0.007888 -0.002779 -0.002455 -0.001193 0.000892 0.000189 19 O 0.011449 -0.000444 0.042349 0.005896 0.002527 0.000363 20 O -0.041498 0.021601 -0.015908 0.012829 0.010781 0.005578 21 O 0.001518 -0.008987 -0.047491 0.001768 0.002579 -0.008829 22 O -0.002624 -0.011010 -0.014094 -0.030106 -0.034020 -0.001289 23 H 0.000610 -0.000692 -0.022064 0.016482 -0.000412 -0.002334 13 14 15 16 17 18 1 H 0.000508 0.000581 0.033377 0.003194 0.003048 -0.003093 2 C 0.000669 0.003001 -0.123258 -0.026581 0.007764 -0.022822 3 H -0.000344 0.000431 -0.022631 -0.003091 -0.004460 0.003499 4 H 0.000021 -0.000033 -0.057412 -0.008481 -0.000311 -0.014950 5 C -0.007229 -0.008070 -0.760539 -0.015932 -0.073814 -0.056197 6 C -0.005063 0.003868 0.146725 -0.019891 -0.038265 0.007995 7 H -0.011394 0.005738 -0.105027 -0.000813 -0.024792 -0.007888 8 H 0.001746 -0.005347 -0.054750 -0.021322 0.001819 -0.002779 9 C -0.036009 -0.077947 -0.057901 0.005811 0.002141 -0.002455 10 H -0.013292 -0.009396 -0.013172 0.000274 0.000434 -0.001193 11 C 0.406664 0.452697 -0.000053 0.000639 -0.000140 0.000892 12 H 0.004197 0.001390 0.002367 0.000038 0.000410 0.000189 13 H 0.408871 -0.018617 0.000016 0.000105 0.000032 0.000065 14 H -0.018617 0.394434 0.001462 0.000168 -0.000110 0.000065 15 C 0.000016 0.001462 7.200071 0.453261 0.478089 0.442327 16 H 0.000105 0.000168 0.453261 0.375472 0.007837 0.000094 17 H 0.000032 -0.000110 0.478089 0.007837 0.379062 -0.013603 18 H 0.000065 0.000065 0.442327 0.000094 -0.013603 0.419896 19 O 0.000912 0.000098 0.004177 -0.006830 0.009353 -0.022716 20 O 0.001176 0.000198 0.013928 -0.005708 0.009028 0.008635 21 O 0.012055 0.002290 -0.002564 0.000021 0.000907 -0.000738 22 O 0.003061 -0.023688 0.002294 0.000327 0.000169 -0.000003 23 H 0.001036 0.004872 -0.000491 -0.000068 -0.000062 -0.000019 19 20 21 22 23 1 H 0.039134 -0.004690 -0.036323 0.013033 -0.000732 2 C 0.062643 0.016906 -0.023600 -0.003115 0.000416 3 H -0.003994 0.001100 -0.001663 0.000682 -0.000284 4 H 0.027001 -0.002486 0.002541 -0.001062 0.000247 5 C -0.370646 -0.074310 -0.007736 0.007865 0.001943 6 C 0.099803 -0.046973 0.048293 -0.021156 0.006165 7 H 0.011449 -0.041498 0.001518 -0.002624 0.000610 8 H -0.000444 0.021601 -0.008987 -0.011010 -0.000692 9 C 0.042349 -0.015908 -0.047491 -0.014094 -0.022064 10 H 0.005896 0.012829 0.001768 -0.030106 0.016482 11 C 0.002527 0.010781 0.002579 -0.034020 -0.000412 12 H 0.000363 0.005578 -0.008829 -0.001289 -0.002334 13 H 0.000912 0.001176 0.012055 0.003061 0.001036 14 H 0.000098 0.000198 0.002290 -0.023688 0.004872 15 C 0.004177 0.013928 -0.002564 0.002294 -0.000491 16 H -0.006830 -0.005708 0.000021 0.000327 -0.000068 17 H 0.009353 0.009028 0.000907 0.000169 -0.000062 18 H -0.022716 0.008635 -0.000738 -0.000003 -0.000019 19 O 8.761808 -0.324545 -0.002776 0.000680 0.000088 20 O -0.324545 8.862442 0.001490 -0.000162 -0.000097 21 O -0.002776 0.001490 8.764573 -0.228564 0.042254 22 O 0.000680 -0.000162 -0.228564 8.509301 0.171914 23 H 0.000088 -0.000097 0.042254 0.171914 0.609447 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000545 -0.006633 0.004892 -0.004312 0.012003 -0.004039 2 C -0.006633 0.026053 -0.002335 0.007388 -0.026032 -0.004739 3 H 0.004892 -0.002335 -0.003326 0.000108 0.004307 -0.003177 4 H -0.004312 0.007388 0.000108 0.004970 -0.015385 0.002252 5 C 0.012003 -0.026032 0.004307 -0.015385 -0.009204 0.025067 6 C -0.004039 -0.004739 -0.003177 0.002252 0.025067 0.015024 7 H 0.000879 -0.005253 -0.000242 -0.000748 0.028601 -0.017499 8 H -0.003843 0.009401 0.000054 0.002116 -0.052473 0.008182 9 C 0.002834 -0.003296 0.001759 -0.001134 0.010075 -0.005053 10 H -0.000329 0.001376 -0.000301 0.000049 -0.005728 0.004229 11 C -0.000792 -0.000338 -0.000138 0.000199 0.007627 -0.006150 12 H -0.000079 0.000280 0.000028 0.000017 -0.000800 0.000273 13 H -0.000034 -0.000056 0.000001 0.000001 0.000933 -0.000638 14 H -0.000043 -0.000056 -0.000050 0.000029 0.000729 -0.000972 15 C 0.001582 -0.001506 -0.002143 0.001157 -0.001833 0.009908 16 H 0.000185 -0.006488 -0.000303 -0.001101 0.014042 -0.006025 17 H 0.000005 0.004020 0.000061 0.000726 -0.009368 0.006005 18 H -0.000162 0.005170 0.000001 0.001123 -0.015173 0.002223 19 O -0.000878 0.009476 0.001043 0.003816 0.009491 -0.017763 20 O -0.000689 0.000227 -0.000067 -0.000074 0.024674 -0.005873 21 O -0.000203 0.000342 -0.000023 0.000077 -0.001630 -0.000083 22 O -0.000175 0.000264 -0.000031 0.000013 -0.000524 0.000415 23 H 0.000042 -0.000064 0.000022 -0.000014 0.000014 -0.000089 7 8 9 10 11 12 1 H 0.000879 -0.003843 0.002834 -0.000329 -0.000792 -0.000079 2 C -0.005253 0.009401 -0.003296 0.001376 -0.000338 0.000280 3 H -0.000242 0.000054 0.001759 -0.000301 -0.000138 0.000028 4 H -0.000748 0.002116 -0.001134 0.000049 0.000199 0.000017 5 C 0.028601 -0.052473 0.010075 -0.005728 0.007627 -0.000800 6 C -0.017499 0.008182 -0.005053 0.004229 -0.006150 0.000273 7 H 0.020195 -0.035306 0.017377 -0.005176 -0.000307 -0.000878 8 H -0.035306 0.086142 -0.038479 0.007028 0.002006 0.001189 9 C 0.017377 -0.038479 0.028461 -0.010823 0.003860 -0.000523 10 H -0.005176 0.007028 -0.010823 0.005098 -0.000442 0.001874 11 C -0.000307 0.002006 0.003860 -0.000442 -0.001763 -0.001517 12 H -0.000878 0.001189 -0.000523 0.001874 -0.001517 -0.000415 13 H 0.000009 0.000097 0.001301 0.000283 -0.001536 -0.000476 14 H -0.000643 0.000672 0.000662 -0.000059 -0.000053 0.000415 15 C -0.001427 0.004518 -0.001434 0.001650 0.001804 0.000112 16 H 0.002193 -0.004571 0.002092 0.000018 -0.000480 -0.000034 17 H -0.003340 0.004620 -0.002078 0.000142 0.000515 0.000087 18 H -0.001048 0.001933 -0.000761 0.000017 0.000230 0.000011 19 O 0.007566 -0.006754 0.013873 -0.009298 -0.001667 -0.001423 20 O -0.009153 0.007100 -0.009936 0.007833 -0.000676 0.001850 21 O -0.001706 0.005032 -0.003209 0.000813 -0.000508 0.000248 22 O -0.000196 0.000708 -0.001227 0.000390 -0.000082 0.000015 23 H 0.000110 -0.000300 0.000451 -0.000152 0.000110 -0.000042 13 14 15 16 17 18 1 H -0.000034 -0.000043 0.001582 0.000185 0.000005 -0.000162 2 C -0.000056 -0.000056 -0.001506 -0.006488 0.004020 0.005170 3 H 0.000001 -0.000050 -0.002143 -0.000303 0.000061 0.000001 4 H 0.000001 0.000029 0.001157 -0.001101 0.000726 0.001123 5 C 0.000933 0.000729 -0.001833 0.014042 -0.009368 -0.015173 6 C -0.000638 -0.000972 0.009908 -0.006025 0.006005 0.002223 7 H 0.000009 -0.000643 -0.001427 0.002193 -0.003340 -0.001048 8 H 0.000097 0.000672 0.004518 -0.004571 0.004620 0.001933 9 C 0.001301 0.000662 -0.001434 0.002092 -0.002078 -0.000761 10 H 0.000283 -0.000059 0.001650 0.000018 0.000142 0.000017 11 C -0.001536 -0.000053 0.001804 -0.000480 0.000515 0.000230 12 H -0.000476 0.000415 0.000112 -0.000034 0.000087 0.000011 13 H 0.000366 -0.000014 0.000119 -0.000015 0.000032 0.000006 14 H -0.000014 -0.000631 0.000146 -0.000039 0.000047 0.000020 15 C 0.000119 0.000146 0.007568 0.005362 -0.004693 0.002134 16 H -0.000015 -0.000039 0.005362 -0.000656 -0.000485 -0.003498 17 H 0.000032 0.000047 -0.004693 -0.000485 0.001037 0.001086 18 H 0.000006 0.000020 0.002134 -0.003498 0.001086 0.005469 19 O -0.000115 -0.000300 -0.017779 -0.001806 0.002583 0.005025 20 O -0.000123 0.000172 -0.007085 0.002361 -0.005391 -0.003660 21 O -0.000018 -0.000247 0.000588 -0.000168 0.000136 0.000073 22 O -0.000055 0.000117 0.000118 -0.000012 0.000018 0.000006 23 H 0.000038 0.000076 -0.000041 0.000010 -0.000012 -0.000004 19 20 21 22 23 1 H -0.000878 -0.000689 -0.000203 -0.000175 0.000042 2 C 0.009476 0.000227 0.000342 0.000264 -0.000064 3 H 0.001043 -0.000067 -0.000023 -0.000031 0.000022 4 H 0.003816 -0.000074 0.000077 0.000013 -0.000014 5 C 0.009491 0.024674 -0.001630 -0.000524 0.000014 6 C -0.017763 -0.005873 -0.000083 0.000415 -0.000089 7 H 0.007566 -0.009153 -0.001706 -0.000196 0.000110 8 H -0.006754 0.007100 0.005032 0.000708 -0.000300 9 C 0.013873 -0.009936 -0.003209 -0.001227 0.000451 10 H -0.009298 0.007833 0.000813 0.000390 -0.000152 11 C -0.001667 -0.000676 -0.000508 -0.000082 0.000110 12 H -0.001423 0.001850 0.000248 0.000015 -0.000042 13 H -0.000115 -0.000123 -0.000018 -0.000055 0.000038 14 H -0.000300 0.000172 -0.000247 0.000117 0.000076 15 C -0.017779 -0.007085 0.000588 0.000118 -0.000041 16 H -0.001806 0.002361 -0.000168 -0.000012 0.000010 17 H 0.002583 -0.005391 0.000136 0.000018 -0.000012 18 H 0.005025 -0.003660 0.000073 0.000006 -0.000004 19 O 0.481401 -0.180185 -0.000714 -0.000132 0.000095 20 O -0.180185 0.881211 0.000487 0.000044 -0.000034 21 O -0.000714 0.000487 0.001046 0.000272 -0.000161 22 O -0.000132 0.000044 0.000272 -0.000002 -0.000123 23 H 0.000095 -0.000034 -0.000161 -0.000123 0.000108 Mulliken charges and spin densities: 1 2 1 H 0.309201 -0.000333 2 C -1.291987 0.007202 3 H 0.317138 0.000142 4 H 0.196777 0.001273 5 C 2.120799 -0.000586 6 C -0.669581 0.001480 7 H 0.351992 -0.005992 8 H 0.461510 -0.000928 9 C 0.666826 0.004792 10 H 0.270128 -0.001508 11 C -1.232984 -0.000098 12 H 0.239327 0.000214 13 H 0.250816 0.000107 14 H 0.271915 -0.000023 15 C -1.580297 -0.001174 16 H 0.261476 0.000583 17 H 0.255463 -0.004248 18 H 0.264797 0.000224 19 O -0.336330 0.295557 20 O -0.449317 0.703013 21 O -0.511017 0.000444 22 O -0.338435 -0.000177 23 H 0.171782 0.000040 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.468871 0.008284 5 C 2.120799 -0.000586 6 C 0.143921 -0.005441 9 C 0.936954 0.003283 11 C -0.470926 0.000199 15 C -0.798561 -0.004616 19 O -0.336330 0.295557 20 O -0.449317 0.703013 21 O -0.511017 0.000444 22 O -0.166653 -0.000137 Electronic spatial extent (au): = 1713.7408 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3081 Y= -0.4585 Z= 2.3640 Tot= 2.7404 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.4534 YY= -63.2684 ZZ= -63.1394 XY= -6.6353 XZ= 1.5361 YZ= 1.1039 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.5003 YY= -2.3147 ZZ= -2.1857 XY= -6.6353 XZ= 1.5361 YZ= 1.1039 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -46.0561 YYY= -1.2144 ZZZ= -2.8800 XYY= -2.1936 XXY= -7.5376 XXZ= 9.4001 XZZ= -2.4318 YZZ= -2.0312 YYZ= 0.6920 XYZ= 5.9812 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1132.7729 YYYY= -536.7577 ZZZZ= -276.9975 XXXY= 26.6532 XXXZ= -17.4786 YYYX= 14.6616 YYYZ= -3.3390 ZZZX= -4.5438 ZZZY= -4.9926 XXYY= -326.5606 XXZZ= -285.7707 YYZZ= -137.0560 XXYZ= 1.1751 YYXZ= 0.8110 ZZXY= 1.4199 N-N= 6.033490225154D+02 E-N=-2.464674232167D+03 KE= 5.340885475062D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00010 -0.45352 -0.16183 -0.15128 2 C(13) -0.00101 -1.13616 -0.40541 -0.37898 3 H(1) -0.00048 -2.14681 -0.76603 -0.71610 4 H(1) -0.00008 -0.34580 -0.12339 -0.11535 5 C(13) -0.00926 -10.40855 -3.71403 -3.47192 6 C(13) 0.00246 2.76770 0.98758 0.92320 7 H(1) -0.00020 -0.91167 -0.32531 -0.30410 8 H(1) -0.00043 -1.91914 -0.68480 -0.64015 9 C(13) -0.00037 -0.41316 -0.14743 -0.13782 10 H(1) -0.00003 -0.14114 -0.05036 -0.04708 11 C(13) -0.00002 -0.02761 -0.00985 -0.00921 12 H(1) 0.00001 0.05948 0.02122 0.01984 13 H(1) 0.00008 0.36480 0.13017 0.12168 14 H(1) 0.00004 0.16038 0.05723 0.05350 15 C(13) 0.00305 3.43041 1.22406 1.14426 16 H(1) -0.00037 -1.63791 -0.58445 -0.54635 17 H(1) -0.00012 -0.51982 -0.18548 -0.17339 18 H(1) -0.00024 -1.05573 -0.37671 -0.35215 19 O(17) 0.04005 -24.27729 -8.66274 -8.09803 20 O(17) 0.04011 -24.31637 -8.67669 -8.11107 21 O(17) 0.00002 -0.01069 -0.00382 -0.00357 22 O(17) -0.00003 0.01716 0.00612 0.00572 23 H(1) 0.00000 0.02132 0.00761 0.00711 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000484 0.005140 -0.004656 2 Atom -0.002471 0.006841 -0.004369 3 Atom -0.001463 0.002937 -0.001473 4 Atom -0.004383 0.008852 -0.004468 5 Atom -0.006064 0.001869 0.004196 6 Atom -0.001295 -0.000959 0.002254 7 Atom -0.000896 -0.007042 0.007938 8 Atom -0.001150 -0.001806 0.002956 9 Atom 0.005772 -0.003534 -0.002238 10 Atom 0.011233 -0.005017 -0.006216 11 Atom 0.003060 -0.001736 -0.001324 12 Atom 0.003606 -0.001521 -0.002085 13 Atom 0.001533 -0.001268 -0.000265 14 Atom 0.002293 -0.001137 -0.001156 15 Atom -0.002745 -0.007522 0.010268 16 Atom -0.003100 -0.000223 0.003323 17 Atom -0.006414 -0.004079 0.010493 18 Atom -0.000487 0.001143 -0.000656 19 Atom 1.399515 -0.635759 -0.763756 20 Atom 2.523219 -1.123955 -1.399264 21 Atom 0.002474 -0.001319 -0.001155 22 Atom 0.001623 -0.000474 -0.001148 23 Atom 0.001178 -0.000502 -0.000675 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.006131 0.000099 0.000125 2 Atom 0.003775 -0.001100 -0.003949 3 Atom 0.002006 -0.000893 -0.002454 4 Atom 0.000441 0.000021 -0.000965 5 Atom 0.004598 -0.004349 -0.010240 6 Atom -0.005687 -0.015531 0.005643 7 Atom 0.000814 -0.011564 0.000538 8 Atom 0.001340 -0.003986 -0.002596 9 Atom 0.001785 -0.003451 -0.000586 10 Atom 0.002343 0.000151 0.000279 11 Atom -0.000752 -0.001880 0.000002 12 Atom -0.002447 -0.002080 0.000812 13 Atom -0.000420 -0.001765 0.000282 14 Atom -0.000386 -0.000587 0.000076 15 Atom 0.002090 0.015454 -0.004070 16 Atom 0.000175 0.000611 -0.004472 17 Atom -0.001273 0.006220 -0.005384 18 Atom -0.005595 0.004544 -0.005553 19 Atom -0.702769 0.282503 -0.129082 20 Atom -1.258906 0.532592 -0.171253 21 Atom 0.001833 -0.001754 -0.000449 22 Atom 0.000956 -0.000430 -0.000123 23 Atom 0.000607 -0.000280 -0.000090 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0047 -2.486 -0.887 -0.829 -0.0612 0.0256 0.9978 1 H(1) Bbb -0.0044 -2.356 -0.841 -0.786 0.8395 -0.5395 0.0653 Bcc 0.0091 4.842 1.728 1.615 0.5399 0.8416 0.0115 Baa -0.0056 -0.755 -0.269 -0.252 -0.0452 0.3141 0.9483 2 C(13) Bbb -0.0038 -0.506 -0.180 -0.169 0.9482 -0.2853 0.1398 Bcc 0.0094 1.261 0.450 0.420 0.3145 0.9055 -0.2849 Baa -0.0026 -1.370 -0.489 -0.457 -0.0045 0.4085 0.9127 3 H(1) Bbb -0.0022 -1.191 -0.425 -0.397 0.9437 -0.3003 0.1390 Bcc 0.0048 2.561 0.914 0.854 0.3309 0.8619 -0.3842 Baa -0.0046 -2.431 -0.867 -0.811 -0.3163 0.0784 0.9454 4 H(1) Bbb -0.0044 -2.337 -0.834 -0.780 0.9481 -0.0084 0.3179 Bcc 0.0089 4.768 1.701 1.590 0.0329 0.9969 -0.0717 Baa -0.0082 -1.102 -0.393 -0.368 0.8427 -0.5212 -0.1348 5 C(13) Bbb -0.0070 -0.939 -0.335 -0.313 0.4571 0.5605 0.6905 Bcc 0.0152 2.041 0.728 0.681 -0.2844 -0.6435 0.7106 Baa -0.0152 -2.036 -0.726 -0.679 0.7523 0.0399 0.6576 6 C(13) Bbb -0.0041 -0.550 -0.196 -0.184 0.2142 0.9291 -0.3015 Bcc 0.0193 2.586 0.923 0.863 -0.6230 0.3677 0.6904 Baa -0.0093 -4.953 -1.767 -1.652 0.7554 -0.3990 0.5198 7 H(1) Bbb -0.0066 -3.531 -1.260 -1.178 0.3282 0.9169 0.2269 Bcc 0.0159 8.484 3.027 2.830 -0.5671 -0.0008 0.8236 Baa -0.0036 -1.937 -0.691 -0.646 0.7903 0.2286 0.5685 8 H(1) Bbb -0.0028 -1.489 -0.531 -0.497 -0.3747 0.9144 0.1532 Bcc 0.0064 3.425 1.222 1.143 -0.4848 -0.3341 0.8083 Baa -0.0039 -0.520 -0.185 -0.173 -0.2247 0.9659 -0.1283 9 C(13) Bbb -0.0035 -0.470 -0.168 -0.157 0.3087 0.1954 0.9309 Bcc 0.0074 0.990 0.353 0.330 0.9243 0.1696 -0.3421 Baa -0.0063 -3.355 -1.197 -1.119 0.0267 -0.2616 0.9648 10 H(1) Bbb -0.0053 -2.817 -1.005 -0.940 -0.1379 0.9550 0.2627 Bcc 0.0116 6.171 2.202 2.058 0.9901 0.1401 0.0106 Baa -0.0022 -0.295 -0.105 -0.098 0.3483 0.5643 0.7485 11 C(13) Bbb -0.0016 -0.221 -0.079 -0.074 -0.0972 0.8159 -0.5699 Bcc 0.0038 0.516 0.184 0.172 0.9323 -0.1258 -0.3391 Baa -0.0028 -1.475 -0.526 -0.492 0.2962 -0.0399 0.9543 12 H(1) Bbb -0.0025 -1.334 -0.476 -0.445 0.3505 0.9339 -0.0698 Bcc 0.0053 2.809 1.002 0.937 0.8885 -0.3552 -0.2907 Baa -0.0014 -0.726 -0.259 -0.242 0.3634 -0.5753 0.7328 13 H(1) Bbb -0.0013 -0.703 -0.251 -0.235 0.3916 0.8080 0.4401 Bcc 0.0027 1.430 0.510 0.477 0.8453 -0.1270 -0.5190 Baa -0.0013 -0.670 -0.239 -0.223 0.1452 -0.1518 0.9777 14 H(1) Bbb -0.0012 -0.629 -0.224 -0.210 0.1316 0.9823 0.1330 Bcc 0.0024 1.298 0.463 0.433 0.9806 -0.1094 -0.1626 Baa -0.0151 -2.032 -0.725 -0.678 0.7182 -0.4709 -0.5123 15 C(13) Bbb -0.0056 -0.747 -0.267 -0.249 0.4346 0.8786 -0.1982 Bcc 0.0207 2.779 0.992 0.927 0.5434 -0.0802 0.8356 Baa -0.0037 -1.964 -0.701 -0.655 0.6529 -0.6113 -0.4472 16 H(1) Bbb -0.0027 -1.439 -0.513 -0.480 0.7562 0.5596 0.3390 Bcc 0.0064 3.403 1.214 1.135 0.0430 -0.5596 0.8277 Baa -0.0085 -4.551 -1.624 -1.518 0.9254 -0.1542 -0.3462 17 H(1) Bbb -0.0057 -3.025 -1.079 -1.009 0.2406 0.9449 0.2222 Bcc 0.0142 7.575 2.703 2.527 0.2929 -0.2889 0.9115 Baa -0.0055 -2.910 -1.038 -0.971 0.3862 0.7634 0.5178 18 H(1) Bbb -0.0051 -2.728 -0.974 -0.910 0.7433 0.0748 -0.6647 Bcc 0.0106 5.638 2.012 1.881 -0.5462 0.6416 -0.5386 Baa -0.8756 63.359 22.608 21.134 0.2073 0.8591 0.4679 19 O(17) Bbb -0.7822 56.599 20.196 18.879 -0.2475 -0.4167 0.8747 Bcc 1.6578 -119.958 -42.804 -40.014 0.9465 -0.2971 0.1263 Baa -1.5168 109.757 39.164 36.611 0.2830 0.9532 0.1066 20 O(17) Bbb -1.4701 106.374 37.957 35.482 -0.1521 -0.0651 0.9862 Bcc 2.9869 -216.130 -77.121 -72.093 0.9470 -0.2953 0.1265 Baa -0.0022 0.159 0.057 0.053 -0.4705 0.7446 -0.4736 21 O(17) Bbb -0.0017 0.121 0.043 0.040 0.0903 0.5745 0.8135 Bcc 0.0039 -0.279 -0.100 -0.093 0.8778 0.3400 -0.3375 Baa -0.0012 0.088 0.031 0.029 0.1662 -0.0503 0.9848 22 O(17) Bbb -0.0008 0.061 0.022 0.020 -0.3437 0.9331 0.1056 Bcc 0.0021 -0.149 -0.053 -0.050 0.9243 0.3560 -0.1378 Baa -0.0007 -0.383 -0.137 -0.128 0.1404 0.0192 0.9899 23 H(1) Bbb -0.0007 -0.373 -0.133 -0.124 -0.3043 0.9523 0.0246 Bcc 0.0014 0.755 0.269 0.252 0.9422 0.3046 -0.1395 --------------------------------------------------------------------------------- 1\1\GINC-NODE217\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O4(2)\ROOT\30-Nov-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,0.0953921 971,1.7480019778,1.0682530604\C,0.9024389688,1.7863983795,0.3402284914 \H,0.5682022969,2.4003935999,-0.4941433576\H,1.7710123087,2.2576279724 ,0.7990727367\C,1.2659744358,0.4022958276,-0.1618352263\C,0.1185325936 ,-0.3550513224,-0.8253634293\H,0.4710031256,-1.3643969348,-1.035482905 \H,-0.0928562575,0.1137937527,-1.7888854818\C,-1.1812164306,-0.4441947 826,-0.0346095617\H,-0.9736699458,-0.4577804768,1.0381542885\C,-2.0037 576624,-1.6613648503,-0.4144973939\H,-1.4735306851,-2.5714888933,-0.13 49009905\H,-2.184815668,-1.6810923997,-1.4904171708\H,-2.9600053493,-1 .6586318251,0.1067783517\C,2.4866657026,0.4292168032,-1.0654570903\H,2 .2616436459,1.0057094254,-1.9622973945\H,2.7710058499,-0.5793675852,-1 .3598815454\H,3.3279506717,0.8979281244,-0.5562270824\O,1.6363006488,- 0.3145353864,1.0846774152\O,1.9855719055,-1.5481944609,0.8874672158\O, -1.8737727749,0.7701173524,-0.3325688068\O,-2.9215348094,0.9339683268, 0.6171052074\H,-3.7016747678,0.7752003754,0.0769626689\\Version=EM64L- G09RevD.01\State=2-A\HF=-537.1866613\S2=0.754662\S2-1=0.\S2A=0.750014\ RMSD=2.336e-09\RMSF=5.594e-06\Dipole=-0.5096372,0.1781201,-0.933266\Qu adrupole=3.4377444,-1.7923212,-1.6454232,4.8782786,-1.1508578,0.849737 4\PG=C01 [X(C6H13O4)]\\@ YOU KNOW YOU'VE SPOKEN TOO LONG WHEN THE AUDIENCE STOPS LOOKING AT THEIR WATCHES AND STARTS SHAKING THEM. Job cpu time: 4 days 11 hours 14 minutes 29.5 seconds. File lengths (MBytes): RWF= 610 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 30 23:26:25 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-p002.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,0.0953921971,1.7480019778,1.0682530604 C,0,0.9024389688,1.7863983795,0.3402284914 H,0,0.5682022969,2.4003935999,-0.4941433576 H,0,1.7710123087,2.2576279724,0.7990727367 C,0,1.2659744358,0.4022958276,-0.1618352263 C,0,0.1185325936,-0.3550513224,-0.8253634293 H,0,0.4710031256,-1.3643969348,-1.035482905 H,0,-0.0928562575,0.1137937527,-1.7888854818 C,0,-1.1812164306,-0.4441947826,-0.0346095617 H,0,-0.9736699458,-0.4577804768,1.0381542885 C,0,-2.0037576624,-1.6613648503,-0.4144973939 H,0,-1.4735306851,-2.5714888933,-0.1349009905 H,0,-2.184815668,-1.6810923997,-1.4904171708 H,0,-2.9600053493,-1.6586318251,0.1067783517 C,0,2.4866657026,0.4292168032,-1.0654570903 H,0,2.2616436459,1.0057094254,-1.9622973945 H,0,2.7710058499,-0.5793675852,-1.3598815454 H,0,3.3279506717,0.8979281244,-0.5562270824 O,0,1.6363006488,-0.3145353864,1.0846774152 O,0,1.9855719055,-1.5481944609,0.8874672158 O,0,-1.8737727749,0.7701173524,-0.3325688068 O,0,-2.9215348094,0.9339683268,0.6171052074 H,0,-3.7016747678,0.7752003754,0.0769626689 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0876 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0885 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0895 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5166 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5266 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.519 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4849 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0896 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0922 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.524 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0927 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.5174 calculate D2E/DX2 analytically ! ! R13 R(9,21) 1.4293 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0898 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0912 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0891 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0896 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0885 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0894 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.2972 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.4236 calculate D2E/DX2 analytically ! ! R22 R(22,23) 0.9621 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 107.7683 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.9618 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 111.5471 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.8834 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 109.5508 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.0636 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 114.6132 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 111.9253 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 102.8539 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 110.748 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 108.2305 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 107.9102 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.4724 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 108.4186 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 116.3933 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.8668 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 108.7699 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 108.529 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 110.3726 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 112.2926 calculate D2E/DX2 analytically ! ! A21 A(6,9,21) 104.796 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 109.802 calculate D2E/DX2 analytically ! ! A23 A(10,9,21) 107.8931 calculate D2E/DX2 analytically ! ! A24 A(11,9,21) 111.5087 calculate D2E/DX2 analytically ! ! A25 A(9,11,12) 109.9948 calculate D2E/DX2 analytically ! ! A26 A(9,11,13) 110.5665 calculate D2E/DX2 analytically ! ! A27 A(9,11,14) 110.7393 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 108.5777 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 107.8477 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 109.0431 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 109.4538 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 110.7577 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 110.4964 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.7568 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.4565 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.8674 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 113.4928 calculate D2E/DX2 analytically ! ! A38 A(9,21,22) 108.3814 calculate D2E/DX2 analytically ! ! A39 A(21,22,23) 101.7298 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 58.8603 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) -173.9511 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -58.3647 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -60.3747 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 66.8139 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) -177.5997 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 179.9337 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -52.8777 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 62.7087 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) -173.6037 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) 71.2185 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) -51.4093 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 58.6081 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -56.5697 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) -179.1975 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) -59.4916 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) -174.6694 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) 62.7027 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -63.9421 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) 176.1527 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 55.43 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 65.2987 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -54.6066 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -175.3292 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) -176.4066 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 63.6881 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -57.0345 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) 179.7716 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) 58.108 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -61.7878 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) -31.2303 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) -154.1056 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,21) 84.6868 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) 90.2805 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) -32.5947 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,21) -153.8023 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) -153.8005 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 83.3242 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,21) -37.8834 calculate D2E/DX2 analytically ! ! D40 D(6,9,11,12) 65.3467 calculate D2E/DX2 analytically ! ! D41 D(6,9,11,13) -54.5628 calculate D2E/DX2 analytically ! ! D42 D(6,9,11,14) -175.5408 calculate D2E/DX2 analytically ! ! D43 D(10,9,11,12) -57.8495 calculate D2E/DX2 analytically ! ! D44 D(10,9,11,13) -177.759 calculate D2E/DX2 analytically ! ! D45 D(10,9,11,14) 61.263 calculate D2E/DX2 analytically ! ! D46 D(21,9,11,12) -177.3801 calculate D2E/DX2 analytically ! ! D47 D(21,9,11,13) 62.7104 calculate D2E/DX2 analytically ! ! D48 D(21,9,11,14) -58.2676 calculate D2E/DX2 analytically ! ! D49 D(6,9,21,22) -165.0822 calculate D2E/DX2 analytically ! ! D50 D(10,9,21,22) -47.4598 calculate D2E/DX2 analytically ! ! D51 D(11,9,21,22) 73.1953 calculate D2E/DX2 analytically ! ! D52 D(9,21,22,23) -109.2043 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 0.095392 1.748002 1.068253 2 6 0 0.902439 1.786398 0.340228 3 1 0 0.568202 2.400394 -0.494143 4 1 0 1.771012 2.257628 0.799073 5 6 0 1.265974 0.402296 -0.161835 6 6 0 0.118533 -0.355051 -0.825363 7 1 0 0.471003 -1.364397 -1.035483 8 1 0 -0.092856 0.113794 -1.788885 9 6 0 -1.181216 -0.444195 -0.034610 10 1 0 -0.973670 -0.457780 1.038154 11 6 0 -2.003758 -1.661365 -0.414497 12 1 0 -1.473531 -2.571489 -0.134901 13 1 0 -2.184816 -1.681092 -1.490417 14 1 0 -2.960005 -1.658632 0.106778 15 6 0 2.486666 0.429217 -1.065457 16 1 0 2.261644 1.005709 -1.962297 17 1 0 2.771006 -0.579368 -1.359882 18 1 0 3.327951 0.897928 -0.556227 19 8 0 1.636301 -0.314535 1.084677 20 8 0 1.985572 -1.548194 0.887467 21 8 0 -1.873773 0.770117 -0.332569 22 8 0 -2.921535 0.933968 0.617105 23 1 0 -3.701675 0.775200 0.076963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087575 0.000000 3 H 1.757910 1.088522 0.000000 4 H 1.771971 1.089502 1.771875 0.000000 5 C 2.166634 1.516564 2.142361 2.149573 0.000000 6 C 2.830045 2.561039 2.811474 3.492216 1.526587 7 H 3.775423 3.465001 3.804753 4.263178 2.125192 8 H 3.296864 2.884674 2.709593 3.842858 2.139380 9 C 2.766182 3.075332 3.370952 4.087851 2.592581 10 H 2.451382 3.007195 3.590886 3.868318 2.682483 11 C 4.269515 4.571943 4.808243 5.574957 3.874749 12 H 4.750484 4.986197 5.386775 5.892346 4.043391 13 H 4.848178 4.990581 5.022967 6.033561 4.244242 14 H 4.676007 5.180850 5.411566 6.180525 4.709403 15 C 3.465559 2.515486 2.809349 2.707715 1.518995 16 H 3.798405 2.785415 2.639766 3.071349 2.144092 17 H 4.297836 3.461035 3.805368 3.702650 2.159652 18 H 3.716315 2.734249 3.142844 2.471776 2.157068 19 O 2.574632 2.346632 3.317280 2.591475 1.484851 20 O 3.803994 3.548543 4.416914 3.812890 2.328791 21 O 2.606947 3.031969 2.940604 4.096066 3.165826 22 O 3.157219 3.927604 3.945065 4.879056 4.292395 23 H 4.043107 4.721196 4.604266 5.715710 4.987346 6 7 8 9 10 6 C 0.000000 7 H 1.089571 0.000000 8 H 1.092188 1.752313 0.000000 9 C 1.524003 2.139708 2.138542 0.000000 10 H 2.162443 2.684959 3.015739 1.092741 0.000000 11 C 2.525744 2.568707 2.948165 1.517363 2.149394 12 H 2.814960 2.459539 3.442771 2.149625 2.468539 13 H 2.739725 2.713049 2.772543 2.157893 3.058928 14 H 3.470678 3.628106 3.867244 2.158457 2.501006 15 C 2.506148 2.698304 2.697550 3.908817 4.145584 16 H 2.781585 3.111717 2.523738 4.203747 4.648846 17 H 2.715077 2.451840 2.977620 4.170693 4.448366 18 H 3.455829 3.675588 3.719709 4.733494 4.783716 19 O 2.439983 2.637273 3.380949 3.034472 2.614313 20 O 2.800574 2.454677 3.774246 3.478159 3.157344 21 O 2.340541 3.247801 2.392338 1.429324 2.048609 22 O 3.603373 4.418466 3.803012 2.313606 2.430725 23 H 4.084807 4.819404 4.116117 2.802157 3.144224 11 12 13 14 15 11 C 0.000000 12 H 1.089789 0.000000 13 H 1.091226 1.770920 0.000000 14 H 1.089103 1.761058 1.775516 0.000000 15 C 4.995816 5.055030 5.143611 5.949746 0.000000 16 H 5.263328 5.485185 5.216567 6.216543 1.089634 17 H 4.986265 4.846155 5.078484 6.013351 1.088475 18 H 5.915842 5.938737 6.157487 6.820115 1.089388 19 O 4.160709 4.031409 4.806196 4.887628 2.428861 20 O 4.197936 3.749368 4.802513 5.008034 2.824033 21 O 2.436332 3.371290 2.728697 2.696618 4.434722 22 O 2.939774 3.866582 3.438451 2.642629 5.686336 23 H 3.010200 4.026145 3.284953 2.544504 6.302411 16 17 18 19 20 16 H 0.000000 17 H 1.770543 0.000000 18 H 1.767954 1.771567 0.000000 19 O 3.379076 2.708055 2.650342 0.000000 20 O 3.836639 2.570235 3.141616 1.297227 0.000000 21 O 4.451201 4.944740 5.208098 3.937724 4.664504 22 O 5.789974 6.213186 6.358779 4.748816 5.505808 23 H 6.306575 6.767198 7.059152 5.540487 6.196762 21 22 23 21 O 0.000000 22 O 1.423564 0.000000 23 H 1.873224 0.962070 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 0.084410 -1.734182 -1.088226 2 6 0 0.888345 -1.784577 -0.357495 3 1 0 0.545766 -2.401587 0.471251 4 1 0 1.754623 -2.259918 -0.816436 5 6 0 1.261692 -0.407194 0.155725 6 6 0 0.118208 0.355172 0.820336 7 1 0 0.478420 1.359976 1.038921 8 1 0 -0.100787 -0.118653 1.779714 9 6 0 -1.177741 0.460941 0.025404 10 1 0 -0.966032 0.480338 -1.046457 11 6 0 -1.991371 1.682344 0.410854 12 1 0 -1.452399 2.589881 0.139697 13 1 0 -2.176322 1.696010 1.486206 14 1 0 -2.945630 1.691419 -0.113982 15 6 0 2.478687 -0.450870 1.063668 16 1 0 2.245400 -1.031749 1.955553 17 1 0 2.770446 0.553157 1.366297 18 1 0 3.317890 -0.923105 0.554260 19 8 0 1.642788 0.315250 -1.084284 20 8 0 2.001751 1.544472 -0.877029 21 8 0 -1.881681 -0.749516 0.312162 22 8 0 -2.927196 -0.897745 -0.642543 23 1 0 -3.707999 -0.736172 -0.104194 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9977596 0.8328235 0.7223332 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 603.3647225396 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 = 603.3490225154 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.66D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p002.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 = 0.7547 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) = -537.186661331 A.U. after 1 cycles NFock= 1 Conv=0.30D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, 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 0.13651071D+03 **** Warning!!: The largest beta MO coefficient is 0.12506086D+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= 7.18D+01 1.16D+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= 1.08D+01 3.63D-01. 69 vectors produced by pass 2 Test12= 8.08D-14 1.39D-09 XBig12= 6.10D-01 7.91D-02. 69 vectors produced by pass 3 Test12= 8.08D-14 1.39D-09 XBig12= 8.95D-03 9.53D-03. 69 vectors produced by pass 4 Test12= 8.08D-14 1.39D-09 XBig12= 1.14D-04 1.26D-03. 69 vectors produced by pass 5 Test12= 8.08D-14 1.39D-09 XBig12= 1.19D-06 9.36D-05. 69 vectors produced by pass 6 Test12= 8.08D-14 1.39D-09 XBig12= 1.18D-08 6.72D-06. 44 vectors produced by pass 7 Test12= 8.08D-14 1.39D-09 XBig12= 1.13D-10 6.59D-07. 4 vectors produced by pass 8 Test12= 8.08D-14 1.39D-09 XBig12= 1.11D-12 6.15D-08. 3 vectors produced by pass 9 Test12= 8.08D-14 1.39D-09 XBig12= 1.48D-14 6.78D-09. 2 vectors produced by pass 10 Test12= 8.08D-14 1.39D-09 XBig12= 8.97D-16 1.78D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 536 with 72 vectors. Isotropic polarizability for W= 0.000000 94.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: 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 -- -19.36725 -19.31831 -19.31622 -19.31427 -10.36425 Alpha occ. eigenvalues -- -10.34760 -10.29808 -10.28637 -10.28234 -10.28214 Alpha occ. eigenvalues -- -1.30384 -1.24058 -1.02750 -0.99171 -0.89275 Alpha occ. eigenvalues -- -0.86218 -0.80344 -0.80179 -0.70317 -0.67339 Alpha occ. eigenvalues -- -0.64361 -0.60749 -0.59906 -0.58326 -0.56322 Alpha occ. eigenvalues -- -0.55855 -0.54270 -0.51272 -0.50231 -0.49319 Alpha occ. eigenvalues -- -0.48094 -0.47851 -0.47347 -0.46491 -0.45293 Alpha occ. eigenvalues -- -0.43050 -0.42117 -0.39639 -0.36221 -0.36038 Alpha occ. eigenvalues -- -0.35738 Alpha virt. eigenvalues -- 0.02804 0.03246 0.03772 0.04302 0.04952 Alpha virt. eigenvalues -- 0.05428 0.05575 0.06046 0.06887 0.07467 Alpha virt. eigenvalues -- 0.07588 0.08344 0.08906 0.09858 0.10111 Alpha virt. eigenvalues -- 0.10934 0.11359 0.11597 0.11909 0.12367 Alpha virt. eigenvalues -- 0.12978 0.13179 0.13559 0.13880 0.14316 Alpha virt. eigenvalues -- 0.14498 0.14681 0.15000 0.15544 0.16232 Alpha virt. eigenvalues -- 0.16721 0.17614 0.17701 0.18007 0.18248 Alpha virt. eigenvalues -- 0.19058 0.19532 0.19857 0.20460 0.20560 Alpha virt. eigenvalues -- 0.20729 0.22127 0.22424 0.22547 0.22958 Alpha virt. eigenvalues -- 0.23463 0.24139 0.24516 0.24946 0.25127 Alpha virt. eigenvalues -- 0.25602 0.26019 0.26709 0.27250 0.27741 Alpha virt. eigenvalues -- 0.28367 0.28608 0.28922 0.29197 0.29729 Alpha virt. eigenvalues -- 0.30343 0.30631 0.30906 0.32010 0.32086 Alpha virt. eigenvalues -- 0.33324 0.33612 0.33833 0.34298 0.34687 Alpha virt. eigenvalues -- 0.35028 0.35608 0.36148 0.36480 0.36758 Alpha virt. eigenvalues -- 0.37143 0.37324 0.38220 0.38354 0.38772 Alpha virt. eigenvalues -- 0.38838 0.39153 0.39884 0.40098 0.40448 Alpha virt. eigenvalues -- 0.41063 0.41953 0.42029 0.42369 0.42692 Alpha virt. eigenvalues -- 0.42981 0.43486 0.43798 0.44004 0.44707 Alpha virt. eigenvalues -- 0.45083 0.45597 0.46444 0.46522 0.47304 Alpha virt. eigenvalues -- 0.47626 0.48031 0.48321 0.48599 0.49297 Alpha virt. eigenvalues -- 0.49513 0.50313 0.50710 0.50979 0.51595 Alpha virt. eigenvalues -- 0.51827 0.52059 0.52291 0.52842 0.53513 Alpha virt. eigenvalues -- 0.54016 0.55099 0.55610 0.55909 0.56353 Alpha virt. eigenvalues -- 0.56757 0.57509 0.57866 0.58444 0.58642 Alpha virt. eigenvalues -- 0.59956 0.60540 0.61318 0.61407 0.61766 Alpha virt. eigenvalues -- 0.62870 0.63340 0.63562 0.63862 0.64762 Alpha virt. eigenvalues -- 0.65516 0.65879 0.66400 0.66747 0.67542 Alpha virt. eigenvalues -- 0.69495 0.69779 0.69982 0.70737 0.71646 Alpha virt. eigenvalues -- 0.72002 0.73021 0.73215 0.73574 0.74175 Alpha virt. eigenvalues -- 0.75056 0.75379 0.76154 0.76769 0.77605 Alpha virt. eigenvalues -- 0.78118 0.78709 0.79171 0.79903 0.80629 Alpha virt. eigenvalues -- 0.81351 0.81393 0.81854 0.82062 0.82800 Alpha virt. eigenvalues -- 0.83304 0.84420 0.84829 0.84991 0.85756 Alpha virt. eigenvalues -- 0.86735 0.87149 0.88017 0.88706 0.88783 Alpha virt. eigenvalues -- 0.89519 0.89849 0.90643 0.91192 0.91879 Alpha virt. eigenvalues -- 0.92213 0.92423 0.92809 0.93434 0.93789 Alpha virt. eigenvalues -- 0.94781 0.94880 0.95972 0.96432 0.96668 Alpha virt. eigenvalues -- 0.97021 0.97681 0.98340 0.98530 0.99712 Alpha virt. eigenvalues -- 1.00001 1.00424 1.00893 1.01973 1.02591 Alpha virt. eigenvalues -- 1.03222 1.03286 1.03889 1.04477 1.05622 Alpha virt. eigenvalues -- 1.06096 1.06558 1.06862 1.07262 1.08002 Alpha virt. eigenvalues -- 1.08825 1.09316 1.10094 1.10658 1.11058 Alpha virt. eigenvalues -- 1.11560 1.12230 1.12851 1.13673 1.14010 Alpha virt. eigenvalues -- 1.14703 1.15236 1.16028 1.16546 1.17610 Alpha virt. eigenvalues -- 1.18470 1.19206 1.19687 1.20399 1.20792 Alpha virt. eigenvalues -- 1.21549 1.21785 1.23944 1.24045 1.24303 Alpha virt. eigenvalues -- 1.24902 1.25804 1.26273 1.27460 1.27576 Alpha virt. eigenvalues -- 1.29343 1.29444 1.30108 1.31091 1.31737 Alpha virt. eigenvalues -- 1.32218 1.33228 1.33987 1.35025 1.35392 Alpha virt. eigenvalues -- 1.35725 1.36441 1.37597 1.38201 1.38640 Alpha virt. eigenvalues -- 1.39394 1.39853 1.40543 1.41363 1.42009 Alpha virt. eigenvalues -- 1.42202 1.44213 1.44878 1.45202 1.45851 Alpha virt. eigenvalues -- 1.46173 1.46390 1.47018 1.47894 1.48456 Alpha virt. eigenvalues -- 1.49458 1.50141 1.51196 1.52160 1.52573 Alpha virt. eigenvalues -- 1.53009 1.53859 1.54187 1.55304 1.55684 Alpha virt. eigenvalues -- 1.56488 1.56886 1.57534 1.58406 1.58666 Alpha virt. eigenvalues -- 1.59288 1.59991 1.60774 1.61015 1.61670 Alpha virt. eigenvalues -- 1.61789 1.62479 1.63467 1.64171 1.64539 Alpha virt. eigenvalues -- 1.65687 1.65794 1.66738 1.67635 1.67701 Alpha virt. eigenvalues -- 1.69075 1.69454 1.70957 1.71560 1.71989 Alpha virt. eigenvalues -- 1.72373 1.72700 1.73491 1.74553 1.75014 Alpha virt. eigenvalues -- 1.75603 1.76395 1.77670 1.77725 1.78355 Alpha virt. eigenvalues -- 1.78742 1.80015 1.80918 1.81205 1.82124 Alpha virt. eigenvalues -- 1.82559 1.83342 1.84313 1.84867 1.85885 Alpha virt. eigenvalues -- 1.86951 1.87872 1.88558 1.89926 1.91415 Alpha virt. eigenvalues -- 1.91568 1.91854 1.93197 1.94535 1.94857 Alpha virt. eigenvalues -- 1.96086 1.96664 1.97434 1.97469 1.98116 Alpha virt. eigenvalues -- 1.99661 1.99861 2.01114 2.02231 2.03553 Alpha virt. eigenvalues -- 2.03936 2.04907 2.06363 2.07028 2.08144 Alpha virt. eigenvalues -- 2.08458 2.09023 2.11128 2.11391 2.11744 Alpha virt. eigenvalues -- 2.12619 2.13918 2.14265 2.14697 2.16195 Alpha virt. eigenvalues -- 2.16707 2.17046 2.17889 2.18535 2.20241 Alpha virt. eigenvalues -- 2.22041 2.22523 2.23270 2.24197 2.24794 Alpha virt. eigenvalues -- 2.25383 2.26832 2.27512 2.27874 2.28902 Alpha virt. eigenvalues -- 2.30528 2.31410 2.32046 2.32785 2.33819 Alpha virt. eigenvalues -- 2.34192 2.35386 2.35900 2.36781 2.39164 Alpha virt. eigenvalues -- 2.40171 2.40632 2.41876 2.42374 2.44381 Alpha virt. eigenvalues -- 2.45042 2.47373 2.48375 2.49321 2.50549 Alpha virt. eigenvalues -- 2.51918 2.53045 2.54143 2.56125 2.56565 Alpha virt. eigenvalues -- 2.57704 2.59049 2.61314 2.62532 2.64065 Alpha virt. eigenvalues -- 2.66970 2.68322 2.69684 2.70630 2.71644 Alpha virt. eigenvalues -- 2.72133 2.74396 2.75556 2.77157 2.77404 Alpha virt. eigenvalues -- 2.79266 2.79760 2.81430 2.84025 2.86682 Alpha virt. eigenvalues -- 2.89669 2.89779 2.92294 2.97231 2.97894 Alpha virt. eigenvalues -- 2.99627 3.00374 3.01983 3.03809 3.04472 Alpha virt. eigenvalues -- 3.07387 3.08689 3.10653 3.13859 3.16950 Alpha virt. eigenvalues -- 3.18248 3.19840 3.21076 3.23040 3.24071 Alpha virt. eigenvalues -- 3.26184 3.26869 3.27575 3.29461 3.30479 Alpha virt. eigenvalues -- 3.32445 3.33352 3.35854 3.37248 3.37463 Alpha virt. eigenvalues -- 3.38959 3.40468 3.42587 3.43053 3.44120 Alpha virt. eigenvalues -- 3.45660 3.46768 3.47589 3.48576 3.49803 Alpha virt. eigenvalues -- 3.51597 3.51876 3.52817 3.53627 3.55374 Alpha virt. eigenvalues -- 3.55558 3.56466 3.57809 3.59145 3.59874 Alpha virt. eigenvalues -- 3.61395 3.62078 3.63146 3.63496 3.64857 Alpha virt. eigenvalues -- 3.66111 3.66888 3.67594 3.68686 3.70685 Alpha virt. eigenvalues -- 3.71473 3.72328 3.73255 3.74962 3.76120 Alpha virt. eigenvalues -- 3.76424 3.76959 3.78048 3.79125 3.80453 Alpha virt. eigenvalues -- 3.81334 3.81973 3.84694 3.85129 3.86187 Alpha virt. eigenvalues -- 3.86744 3.88090 3.89889 3.90340 3.92838 Alpha virt. eigenvalues -- 3.93798 3.94502 3.94872 3.96518 3.96914 Alpha virt. eigenvalues -- 3.98264 3.99895 4.01087 4.01718 4.01937 Alpha virt. eigenvalues -- 4.03383 4.04230 4.05440 4.06497 4.08130 Alpha virt. eigenvalues -- 4.09628 4.10065 4.12303 4.12894 4.14803 Alpha virt. eigenvalues -- 4.15077 4.15618 4.17106 4.18807 4.20010 Alpha virt. eigenvalues -- 4.20357 4.22617 4.22920 4.23862 4.25109 Alpha virt. eigenvalues -- 4.27239 4.28579 4.29949 4.31256 4.33017 Alpha virt. eigenvalues -- 4.33700 4.34514 4.37326 4.38105 4.38962 Alpha virt. eigenvalues -- 4.40342 4.41757 4.42687 4.43184 4.44702 Alpha virt. eigenvalues -- 4.46011 4.48202 4.50441 4.52810 4.53341 Alpha virt. eigenvalues -- 4.55263 4.55370 4.56340 4.57267 4.57981 Alpha virt. eigenvalues -- 4.60658 4.61894 4.62551 4.63061 4.64642 Alpha virt. eigenvalues -- 4.65079 4.65783 4.67256 4.69273 4.69832 Alpha virt. eigenvalues -- 4.71657 4.71884 4.73825 4.74849 4.76961 Alpha virt. eigenvalues -- 4.78996 4.80180 4.80934 4.83095 4.84015 Alpha virt. eigenvalues -- 4.85637 4.86634 4.87311 4.90135 4.91430 Alpha virt. eigenvalues -- 4.93814 4.94405 4.95487 4.96118 4.98155 Alpha virt. eigenvalues -- 4.99265 5.01205 5.03947 5.05763 5.07045 Alpha virt. eigenvalues -- 5.07325 5.08819 5.10975 5.11899 5.14143 Alpha virt. eigenvalues -- 5.14291 5.15153 5.16656 5.17814 5.19173 Alpha virt. eigenvalues -- 5.20510 5.21189 5.22569 5.23780 5.25517 Alpha virt. eigenvalues -- 5.26914 5.27783 5.28368 5.28988 5.30656 Alpha virt. eigenvalues -- 5.32510 5.34374 5.35411 5.39729 5.40674 Alpha virt. eigenvalues -- 5.41129 5.44556 5.45144 5.48694 5.49687 Alpha virt. eigenvalues -- 5.51890 5.53276 5.53999 5.57146 5.58416 Alpha virt. eigenvalues -- 5.61580 5.62526 5.64836 5.65666 5.69591 Alpha virt. eigenvalues -- 5.70632 5.78639 5.80143 5.81004 5.85135 Alpha virt. eigenvalues -- 5.86322 5.89254 5.89989 5.91948 5.93358 Alpha virt. eigenvalues -- 5.95600 5.95876 5.97974 6.01046 6.03345 Alpha virt. eigenvalues -- 6.06029 6.07075 6.07939 6.10663 6.11940 Alpha virt. eigenvalues -- 6.17168 6.20905 6.24836 6.29652 6.30932 Alpha virt. eigenvalues -- 6.33634 6.34140 6.38651 6.41179 6.46725 Alpha virt. eigenvalues -- 6.47658 6.51237 6.52921 6.55149 6.57992 Alpha virt. eigenvalues -- 6.60562 6.61154 6.62205 6.65011 6.67110 Alpha virt. eigenvalues -- 6.69421 6.69738 6.73128 6.73570 6.76103 Alpha virt. eigenvalues -- 6.77812 6.81412 6.83467 6.85214 6.88110 Alpha virt. eigenvalues -- 6.90582 6.93523 6.94417 6.95405 7.01057 Alpha virt. eigenvalues -- 7.01813 7.06275 7.06484 7.11437 7.14551 Alpha virt. eigenvalues -- 7.20643 7.21487 7.23421 7.28072 7.34331 Alpha virt. eigenvalues -- 7.36554 7.36704 7.45114 7.48657 7.50918 Alpha virt. eigenvalues -- 7.60515 7.76210 7.84558 7.87692 8.01861 Alpha virt. eigenvalues -- 8.23255 8.37460 8.41046 13.79929 15.39261 Alpha virt. eigenvalues -- 15.73054 16.10682 17.54443 17.80755 18.09815 Alpha virt. eigenvalues -- 18.51830 18.65750 19.74840 Beta occ. eigenvalues -- -19.35814 -19.31621 -19.31427 -19.30166 -10.36460 Beta occ. eigenvalues -- -10.34761 -10.29789 -10.28617 -10.28233 -10.28214 Beta occ. eigenvalues -- -1.27509 -1.24057 -1.02703 -0.97077 -0.88030 Beta occ. eigenvalues -- -0.85392 -0.80214 -0.80098 -0.70210 -0.66492 Beta occ. eigenvalues -- -0.64137 -0.60061 -0.57417 -0.57230 -0.56213 Beta occ. eigenvalues -- -0.55078 -0.52041 -0.50320 -0.50080 -0.48957 Beta occ. eigenvalues -- -0.47737 -0.47468 -0.46913 -0.46150 -0.44644 Beta occ. eigenvalues -- -0.42813 -0.41340 -0.39637 -0.35810 -0.34280 Beta virt. eigenvalues -- -0.02835 0.02808 0.03258 0.03773 0.04324 Beta virt. eigenvalues -- 0.04977 0.05435 0.05580 0.06045 0.06894 Beta virt. eigenvalues -- 0.07520 0.07598 0.08339 0.08919 0.09874 Beta virt. eigenvalues -- 0.10135 0.10948 0.11363 0.11611 0.11984 Beta virt. eigenvalues -- 0.12479 0.12974 0.13234 0.13569 0.13927 Beta virt. eigenvalues -- 0.14321 0.14520 0.14708 0.15009 0.15580 Beta virt. eigenvalues -- 0.16250 0.16748 0.17623 0.17714 0.18229 Beta virt. eigenvalues -- 0.18351 0.19258 0.19548 0.19899 0.20518 Beta virt. eigenvalues -- 0.20604 0.20806 0.22195 0.22553 0.22682 Beta virt. eigenvalues -- 0.23260 0.23618 0.24207 0.24539 0.24961 Beta virt. eigenvalues -- 0.25183 0.25643 0.26194 0.26720 0.27523 Beta virt. eigenvalues -- 0.27767 0.28588 0.28676 0.28958 0.29237 Beta virt. eigenvalues -- 0.29876 0.30395 0.30964 0.31050 0.32125 Beta virt. eigenvalues -- 0.32132 0.33332 0.33623 0.33874 0.34332 Beta virt. eigenvalues -- 0.34721 0.35041 0.35637 0.36176 0.36502 Beta virt. eigenvalues -- 0.36772 0.37173 0.37346 0.38239 0.38371 Beta virt. eigenvalues -- 0.38790 0.38859 0.39150 0.39901 0.40115 Beta virt. eigenvalues -- 0.40494 0.41070 0.41979 0.42040 0.42390 Beta virt. eigenvalues -- 0.42750 0.42982 0.43512 0.43837 0.44036 Beta virt. eigenvalues -- 0.44730 0.45130 0.45619 0.46480 0.46563 Beta virt. eigenvalues -- 0.47333 0.47637 0.48037 0.48356 0.48621 Beta virt. eigenvalues -- 0.49321 0.49542 0.50355 0.50769 0.50997 Beta virt. eigenvalues -- 0.51604 0.51848 0.52072 0.52311 0.52878 Beta virt. eigenvalues -- 0.53531 0.54053 0.55105 0.55627 0.55913 Beta virt. eigenvalues -- 0.56367 0.56801 0.57531 0.57897 0.58449 Beta virt. eigenvalues -- 0.58681 0.59968 0.60577 0.61363 0.61437 Beta virt. eigenvalues -- 0.61808 0.62870 0.63403 0.63609 0.63885 Beta virt. eigenvalues -- 0.64784 0.65552 0.65965 0.66408 0.66829 Beta virt. eigenvalues -- 0.67586 0.69520 0.69800 0.70012 0.70788 Beta virt. eigenvalues -- 0.71691 0.72107 0.73148 0.73360 0.73644 Beta virt. eigenvalues -- 0.74264 0.75136 0.75430 0.76319 0.76932 Beta virt. eigenvalues -- 0.77666 0.78160 0.78728 0.79237 0.79915 Beta virt. eigenvalues -- 0.80700 0.81405 0.81421 0.81894 0.82266 Beta virt. eigenvalues -- 0.82855 0.83327 0.84449 0.84918 0.85052 Beta virt. eigenvalues -- 0.85782 0.86825 0.87275 0.88033 0.88727 Beta virt. eigenvalues -- 0.88857 0.89642 0.89935 0.90701 0.91218 Beta virt. eigenvalues -- 0.91898 0.92297 0.92473 0.92851 0.93461 Beta virt. eigenvalues -- 0.93875 0.94872 0.94953 0.96054 0.96587 Beta virt. eigenvalues -- 0.96698 0.97069 0.97766 0.98414 0.98576 Beta virt. eigenvalues -- 0.99790 1.00056 1.00469 1.00951 1.01981 Beta virt. eigenvalues -- 1.02606 1.03273 1.03331 1.03912 1.04670 Beta virt. eigenvalues -- 1.05629 1.06125 1.06608 1.06887 1.07284 Beta virt. eigenvalues -- 1.08058 1.08856 1.09362 1.10194 1.10696 Beta virt. eigenvalues -- 1.11130 1.11573 1.12244 1.12907 1.13759 Beta virt. eigenvalues -- 1.14066 1.14740 1.15264 1.16087 1.16567 Beta virt. eigenvalues -- 1.17647 1.18490 1.19253 1.19765 1.20436 Beta virt. eigenvalues -- 1.20875 1.21634 1.21843 1.23974 1.24128 Beta virt. eigenvalues -- 1.24419 1.24930 1.25852 1.26339 1.27475 Beta virt. eigenvalues -- 1.27620 1.29370 1.29498 1.30150 1.31117 Beta virt. eigenvalues -- 1.31750 1.32230 1.33246 1.34046 1.35096 Beta virt. eigenvalues -- 1.35449 1.35738 1.36538 1.37716 1.38302 Beta virt. eigenvalues -- 1.38662 1.39423 1.39893 1.40554 1.41377 Beta virt. eigenvalues -- 1.42087 1.42236 1.44357 1.44933 1.45322 Beta virt. eigenvalues -- 1.45947 1.46248 1.46492 1.47080 1.47979 Beta virt. eigenvalues -- 1.48747 1.49557 1.50186 1.51312 1.52182 Beta virt. eigenvalues -- 1.52586 1.53038 1.53932 1.54343 1.55335 Beta virt. eigenvalues -- 1.55873 1.56538 1.56966 1.57566 1.58429 Beta virt. eigenvalues -- 1.58706 1.59339 1.60112 1.60833 1.61079 Beta virt. eigenvalues -- 1.61768 1.61853 1.62551 1.63501 1.64238 Beta virt. eigenvalues -- 1.64581 1.65784 1.65851 1.66767 1.67652 Beta virt. eigenvalues -- 1.67755 1.69114 1.69486 1.71031 1.71610 Beta virt. eigenvalues -- 1.72035 1.72410 1.72743 1.73568 1.74683 Beta virt. eigenvalues -- 1.75085 1.75705 1.76540 1.77802 1.77857 Beta virt. eigenvalues -- 1.78426 1.78795 1.80058 1.81024 1.81283 Beta virt. eigenvalues -- 1.82143 1.82578 1.83395 1.84393 1.84948 Beta virt. eigenvalues -- 1.86017 1.87061 1.87921 1.88651 1.90028 Beta virt. eigenvalues -- 1.91440 1.91658 1.91941 1.93401 1.94676 Beta virt. eigenvalues -- 1.94942 1.96241 1.96745 1.97487 1.97542 Beta virt. eigenvalues -- 1.98220 1.99874 2.00013 2.01205 2.02345 Beta virt. eigenvalues -- 2.03774 2.04054 2.05064 2.06488 2.07253 Beta virt. eigenvalues -- 2.08232 2.08547 2.09151 2.11238 2.11569 Beta virt. eigenvalues -- 2.11839 2.12792 2.14160 2.14351 2.14884 Beta virt. eigenvalues -- 2.16515 2.16987 2.17401 2.18044 2.18751 Beta virt. eigenvalues -- 2.20411 2.22259 2.22706 2.23429 2.24644 Beta virt. eigenvalues -- 2.25009 2.25970 2.27009 2.27777 2.28230 Beta virt. eigenvalues -- 2.29303 2.30811 2.31606 2.32182 2.33162 Beta virt. eigenvalues -- 2.34067 2.34489 2.35631 2.36360 2.36940 Beta virt. eigenvalues -- 2.39533 2.40316 2.40679 2.42003 2.42758 Beta virt. eigenvalues -- 2.44697 2.45472 2.47530 2.48535 2.49434 Beta virt. eigenvalues -- 2.51072 2.52054 2.53318 2.54399 2.56365 Beta virt. eigenvalues -- 2.56729 2.57822 2.59277 2.61595 2.62907 Beta virt. eigenvalues -- 2.64599 2.67191 2.68519 2.69988 2.70847 Beta virt. eigenvalues -- 2.72031 2.72419 2.74660 2.75773 2.77254 Beta virt. eigenvalues -- 2.77546 2.79420 2.80084 2.81678 2.84128 Beta virt. eigenvalues -- 2.86909 2.89726 2.89860 2.92427 2.97333 Beta virt. eigenvalues -- 2.98229 2.99737 3.00537 3.02312 3.04120 Beta virt. eigenvalues -- 3.04840 3.07543 3.08929 3.10845 3.14032 Beta virt. eigenvalues -- 3.17020 3.18332 3.20115 3.21231 3.23347 Beta virt. eigenvalues -- 3.24142 3.26312 3.26962 3.27672 3.29590 Beta virt. eigenvalues -- 3.31214 3.32538 3.33467 3.35951 3.37475 Beta virt. eigenvalues -- 3.37507 3.39519 3.40759 3.42712 3.43143 Beta virt. eigenvalues -- 3.44258 3.45807 3.46813 3.47740 3.48690 Beta virt. eigenvalues -- 3.49860 3.51629 3.51984 3.52893 3.53713 Beta virt. eigenvalues -- 3.55421 3.55610 3.56580 3.57863 3.59188 Beta virt. eigenvalues -- 3.59963 3.61435 3.62133 3.63219 3.63632 Beta virt. eigenvalues -- 3.64891 3.66216 3.66933 3.67632 3.68756 Beta virt. eigenvalues -- 3.70822 3.71549 3.72376 3.73351 3.75034 Beta virt. eigenvalues -- 3.76192 3.76464 3.77011 3.78111 3.79171 Beta virt. eigenvalues -- 3.80548 3.81367 3.82014 3.84730 3.85196 Beta virt. eigenvalues -- 3.86238 3.86800 3.88157 3.89928 3.90425 Beta virt. eigenvalues -- 3.92895 3.93911 3.94539 3.94901 3.96635 Beta virt. eigenvalues -- 3.97032 3.98355 3.99958 4.01125 4.01867 Beta virt. eigenvalues -- 4.01969 4.03442 4.04264 4.05500 4.06532 Beta virt. eigenvalues -- 4.08187 4.09654 4.10113 4.12354 4.12931 Beta virt. eigenvalues -- 4.14893 4.15129 4.15668 4.17176 4.18909 Beta virt. eigenvalues -- 4.20061 4.20458 4.22670 4.23015 4.23911 Beta virt. eigenvalues -- 4.25156 4.27324 4.28629 4.30018 4.31349 Beta virt. eigenvalues -- 4.33064 4.33749 4.34566 4.37430 4.38187 Beta virt. eigenvalues -- 4.39197 4.40401 4.41820 4.42809 4.43227 Beta virt. eigenvalues -- 4.44794 4.46108 4.48707 4.50546 4.53388 Beta virt. eigenvalues -- 4.53622 4.55306 4.55507 4.56627 4.57288 Beta virt. eigenvalues -- 4.58067 4.60861 4.62360 4.62673 4.63109 Beta virt. eigenvalues -- 4.64789 4.65131 4.66022 4.67592 4.69294 Beta virt. eigenvalues -- 4.70285 4.71736 4.72029 4.73990 4.75718 Beta virt. eigenvalues -- 4.77363 4.79009 4.80581 4.81418 4.83297 Beta virt. eigenvalues -- 4.84172 4.85762 4.86920 4.87464 4.90873 Beta virt. eigenvalues -- 4.91722 4.94011 4.94492 4.95587 4.96348 Beta virt. eigenvalues -- 4.98237 4.99435 5.01398 5.04067 5.05846 Beta virt. eigenvalues -- 5.07090 5.07372 5.08885 5.11073 5.11942 Beta virt. eigenvalues -- 5.14199 5.14381 5.15407 5.16771 5.17908 Beta virt. eigenvalues -- 5.19309 5.20559 5.21202 5.22609 5.23820 Beta virt. eigenvalues -- 5.25580 5.26980 5.27871 5.28462 5.29046 Beta virt. eigenvalues -- 5.30733 5.32646 5.34460 5.35453 5.39750 Beta virt. eigenvalues -- 5.40736 5.41190 5.44608 5.45203 5.48716 Beta virt. eigenvalues -- 5.49706 5.51925 5.53310 5.54014 5.57259 Beta virt. eigenvalues -- 5.58442 5.61643 5.62655 5.64920 5.65726 Beta virt. eigenvalues -- 5.69647 5.70666 5.78897 5.80169 5.81536 Beta virt. eigenvalues -- 5.85251 5.86490 5.89593 5.90085 5.91972 Beta virt. eigenvalues -- 5.93422 5.95691 5.95971 5.98486 6.01193 Beta virt. eigenvalues -- 6.04097 6.06616 6.07377 6.09032 6.11596 Beta virt. eigenvalues -- 6.12446 6.17247 6.21000 6.25741 6.31759 Beta virt. eigenvalues -- 6.31965 6.34482 6.36459 6.39343 6.43367 Beta virt. eigenvalues -- 6.47162 6.47838 6.51377 6.54686 6.55970 Beta virt. eigenvalues -- 6.58317 6.60624 6.62173 6.63681 6.65685 Beta virt. eigenvalues -- 6.68464 6.69900 6.71393 6.73590 6.74254 Beta virt. eigenvalues -- 6.77143 6.78817 6.81734 6.83605 6.90496 Beta virt. eigenvalues -- 6.90583 6.92644 6.93689 6.95259 6.96112 Beta virt. eigenvalues -- 7.01245 7.04211 7.07258 7.08671 7.12170 Beta virt. eigenvalues -- 7.14926 7.20956 7.23087 7.27039 7.29276 Beta virt. eigenvalues -- 7.34580 7.36796 7.39210 7.46389 7.48790 Beta virt. eigenvalues -- 7.53847 7.60823 7.76247 7.85660 7.87709 Beta virt. eigenvalues -- 8.03150 8.23262 8.37472 8.42052 13.82648 Beta virt. eigenvalues -- 15.39403 15.73120 16.11856 17.54444 17.80753 Beta virt. eigenvalues -- 18.09843 18.51853 18.65751 19.74878 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.458139 0.376259 -0.029302 -0.012016 -0.063231 -0.098228 2 C 0.376259 7.033886 0.379779 0.562844 -0.892820 -0.066712 3 H -0.029302 0.379779 0.416064 -0.015719 -0.043123 0.017003 4 H -0.012016 0.562844 -0.015719 0.454472 -0.158736 0.017660 5 C -0.063231 -0.892820 -0.043123 -0.158736 7.006726 -0.688345 6 C -0.098228 -0.066712 0.017003 0.017660 -0.688345 7.203555 7 H -0.007829 0.020278 0.010417 0.001225 -0.057698 0.436523 8 H 0.008895 0.069157 -0.008406 0.008426 -0.074790 0.154000 9 C 0.004378 -0.069147 -0.006154 -0.000209 0.293871 -0.425661 10 H -0.003421 -0.025060 -0.005939 -0.000209 0.012878 -0.049379 11 C 0.007809 0.009766 -0.000725 0.000512 -0.082739 0.005187 12 H 0.001309 0.001733 -0.000280 -0.000102 -0.008127 -0.017520 13 H 0.000508 0.000669 -0.000344 0.000021 -0.007229 -0.005063 14 H 0.000581 0.003001 0.000431 -0.000033 -0.008070 0.003868 15 C 0.033377 -0.123258 -0.022631 -0.057412 -0.760539 0.146725 16 H 0.003194 -0.026581 -0.003091 -0.008481 -0.015932 -0.019891 17 H 0.003048 0.007764 -0.004460 -0.000311 -0.073814 -0.038265 18 H -0.003093 -0.022822 0.003499 -0.014950 -0.056197 0.007995 19 O 0.039134 0.062643 -0.003994 0.027001 -0.370646 0.099803 20 O -0.004690 0.016907 0.001100 -0.002486 -0.074310 -0.046973 21 O -0.036323 -0.023600 -0.001663 0.002541 -0.007736 0.048293 22 O 0.013033 -0.003115 0.000682 -0.001062 0.007865 -0.021156 23 H -0.000732 0.000416 -0.000284 0.000247 0.001943 0.006165 7 8 9 10 11 12 1 H -0.007829 0.008895 0.004378 -0.003421 0.007809 0.001309 2 C 0.020278 0.069157 -0.069147 -0.025060 0.009766 0.001733 3 H 0.010417 -0.008406 -0.006154 -0.005939 -0.000725 -0.000280 4 H 0.001225 0.008426 -0.000209 -0.000209 0.000512 -0.000102 5 C -0.057698 -0.074790 0.293871 0.012878 -0.082739 -0.008127 6 C 0.436523 0.154000 -0.425661 -0.049379 0.005187 -0.017520 7 H 0.586927 -0.079831 -0.054736 0.007495 -0.026543 -0.013495 8 H -0.079831 0.600450 -0.061064 0.023610 -0.024709 0.002915 9 C -0.054736 -0.061064 6.014374 0.377959 -0.497317 -0.019551 10 H 0.007495 0.023610 0.377959 0.613517 -0.172300 -0.019803 11 C -0.026543 -0.024709 -0.497317 -0.172300 6.707357 0.464534 12 H -0.013495 0.002915 -0.019551 -0.019803 0.464534 0.366980 13 H -0.011395 0.001746 -0.036009 -0.013292 0.406664 0.004197 14 H 0.005738 -0.005347 -0.077947 -0.009396 0.452697 0.001390 15 C -0.105027 -0.054750 -0.057901 -0.013172 -0.000053 0.002367 16 H -0.000813 -0.021322 0.005811 0.000274 0.000639 0.000038 17 H -0.024792 0.001819 0.002141 0.000434 -0.000140 0.000410 18 H -0.007888 -0.002779 -0.002455 -0.001193 0.000892 0.000189 19 O 0.011449 -0.000444 0.042349 0.005896 0.002527 0.000363 20 O -0.041498 0.021601 -0.015908 0.012829 0.010781 0.005578 21 O 0.001518 -0.008987 -0.047491 0.001768 0.002579 -0.008829 22 O -0.002624 -0.011010 -0.014094 -0.030106 -0.034020 -0.001289 23 H 0.000610 -0.000692 -0.022064 0.016482 -0.000412 -0.002334 13 14 15 16 17 18 1 H 0.000508 0.000581 0.033377 0.003194 0.003048 -0.003093 2 C 0.000669 0.003001 -0.123258 -0.026581 0.007764 -0.022822 3 H -0.000344 0.000431 -0.022631 -0.003091 -0.004460 0.003499 4 H 0.000021 -0.000033 -0.057412 -0.008481 -0.000311 -0.014950 5 C -0.007229 -0.008070 -0.760539 -0.015932 -0.073814 -0.056197 6 C -0.005063 0.003868 0.146725 -0.019891 -0.038265 0.007995 7 H -0.011395 0.005738 -0.105027 -0.000813 -0.024792 -0.007888 8 H 0.001746 -0.005347 -0.054750 -0.021322 0.001819 -0.002779 9 C -0.036009 -0.077947 -0.057901 0.005811 0.002141 -0.002455 10 H -0.013292 -0.009396 -0.013172 0.000274 0.000434 -0.001193 11 C 0.406664 0.452697 -0.000053 0.000639 -0.000140 0.000892 12 H 0.004197 0.001390 0.002367 0.000038 0.000410 0.000189 13 H 0.408871 -0.018617 0.000016 0.000105 0.000032 0.000065 14 H -0.018617 0.394434 0.001462 0.000168 -0.000110 0.000065 15 C 0.000016 0.001462 7.200072 0.453261 0.478089 0.442327 16 H 0.000105 0.000168 0.453261 0.375472 0.007837 0.000094 17 H 0.000032 -0.000110 0.478089 0.007837 0.379062 -0.013603 18 H 0.000065 0.000065 0.442327 0.000094 -0.013603 0.419896 19 O 0.000912 0.000098 0.004177 -0.006830 0.009353 -0.022716 20 O 0.001176 0.000198 0.013928 -0.005708 0.009028 0.008635 21 O 0.012055 0.002290 -0.002564 0.000021 0.000907 -0.000738 22 O 0.003061 -0.023688 0.002294 0.000327 0.000169 -0.000003 23 H 0.001036 0.004872 -0.000491 -0.000068 -0.000062 -0.000019 19 20 21 22 23 1 H 0.039134 -0.004690 -0.036323 0.013033 -0.000732 2 C 0.062643 0.016907 -0.023600 -0.003115 0.000416 3 H -0.003994 0.001100 -0.001663 0.000682 -0.000284 4 H 0.027001 -0.002486 0.002541 -0.001062 0.000247 5 C -0.370646 -0.074310 -0.007736 0.007865 0.001943 6 C 0.099803 -0.046973 0.048293 -0.021156 0.006165 7 H 0.011449 -0.041498 0.001518 -0.002624 0.000610 8 H -0.000444 0.021601 -0.008987 -0.011010 -0.000692 9 C 0.042349 -0.015908 -0.047491 -0.014094 -0.022064 10 H 0.005896 0.012829 0.001768 -0.030106 0.016482 11 C 0.002527 0.010781 0.002579 -0.034020 -0.000412 12 H 0.000363 0.005578 -0.008829 -0.001289 -0.002334 13 H 0.000912 0.001176 0.012055 0.003061 0.001036 14 H 0.000098 0.000198 0.002290 -0.023688 0.004872 15 C 0.004177 0.013928 -0.002564 0.002294 -0.000491 16 H -0.006830 -0.005708 0.000021 0.000327 -0.000068 17 H 0.009353 0.009028 0.000907 0.000169 -0.000062 18 H -0.022716 0.008635 -0.000738 -0.000003 -0.000019 19 O 8.761807 -0.324545 -0.002776 0.000680 0.000088 20 O -0.324545 8.862442 0.001490 -0.000162 -0.000097 21 O -0.002776 0.001490 8.764573 -0.228565 0.042254 22 O 0.000680 -0.000162 -0.228565 8.509301 0.171914 23 H 0.000088 -0.000097 0.042254 0.171914 0.609447 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000545 -0.006633 0.004892 -0.004312 0.012003 -0.004039 2 C -0.006633 0.026053 -0.002335 0.007388 -0.026032 -0.004739 3 H 0.004892 -0.002335 -0.003326 0.000108 0.004307 -0.003177 4 H -0.004312 0.007388 0.000108 0.004970 -0.015385 0.002252 5 C 0.012003 -0.026032 0.004307 -0.015385 -0.009204 0.025067 6 C -0.004039 -0.004739 -0.003177 0.002252 0.025067 0.015024 7 H 0.000879 -0.005253 -0.000242 -0.000748 0.028601 -0.017499 8 H -0.003843 0.009401 0.000054 0.002116 -0.052473 0.008182 9 C 0.002834 -0.003296 0.001759 -0.001134 0.010075 -0.005053 10 H -0.000329 0.001376 -0.000301 0.000049 -0.005728 0.004229 11 C -0.000792 -0.000338 -0.000138 0.000199 0.007627 -0.006150 12 H -0.000079 0.000280 0.000028 0.000017 -0.000800 0.000273 13 H -0.000034 -0.000056 0.000001 0.000001 0.000933 -0.000638 14 H -0.000043 -0.000056 -0.000050 0.000029 0.000729 -0.000972 15 C 0.001582 -0.001506 -0.002143 0.001157 -0.001833 0.009908 16 H 0.000185 -0.006488 -0.000303 -0.001101 0.014042 -0.006025 17 H 0.000005 0.004020 0.000061 0.000726 -0.009368 0.006005 18 H -0.000162 0.005170 0.000001 0.001123 -0.015173 0.002223 19 O -0.000878 0.009476 0.001043 0.003816 0.009491 -0.017763 20 O -0.000689 0.000227 -0.000067 -0.000074 0.024674 -0.005873 21 O -0.000203 0.000342 -0.000023 0.000077 -0.001630 -0.000083 22 O -0.000175 0.000264 -0.000031 0.000013 -0.000524 0.000415 23 H 0.000042 -0.000064 0.000022 -0.000014 0.000014 -0.000089 7 8 9 10 11 12 1 H 0.000879 -0.003843 0.002834 -0.000329 -0.000792 -0.000079 2 C -0.005253 0.009401 -0.003296 0.001376 -0.000338 0.000280 3 H -0.000242 0.000054 0.001759 -0.000301 -0.000138 0.000028 4 H -0.000748 0.002116 -0.001134 0.000049 0.000199 0.000017 5 C 0.028601 -0.052473 0.010075 -0.005728 0.007627 -0.000800 6 C -0.017499 0.008182 -0.005053 0.004229 -0.006150 0.000273 7 H 0.020195 -0.035306 0.017377 -0.005176 -0.000307 -0.000878 8 H -0.035306 0.086142 -0.038479 0.007028 0.002006 0.001189 9 C 0.017377 -0.038479 0.028461 -0.010823 0.003860 -0.000523 10 H -0.005176 0.007028 -0.010823 0.005098 -0.000442 0.001874 11 C -0.000307 0.002006 0.003860 -0.000442 -0.001763 -0.001517 12 H -0.000878 0.001189 -0.000523 0.001874 -0.001517 -0.000415 13 H 0.000009 0.000097 0.001301 0.000283 -0.001536 -0.000476 14 H -0.000643 0.000672 0.000662 -0.000059 -0.000053 0.000415 15 C -0.001427 0.004518 -0.001434 0.001650 0.001804 0.000112 16 H 0.002193 -0.004571 0.002092 0.000018 -0.000480 -0.000034 17 H -0.003340 0.004620 -0.002078 0.000142 0.000515 0.000087 18 H -0.001048 0.001933 -0.000761 0.000017 0.000230 0.000011 19 O 0.007566 -0.006754 0.013873 -0.009298 -0.001667 -0.001423 20 O -0.009153 0.007100 -0.009936 0.007833 -0.000676 0.001850 21 O -0.001706 0.005032 -0.003209 0.000813 -0.000508 0.000248 22 O -0.000196 0.000708 -0.001227 0.000390 -0.000082 0.000015 23 H 0.000110 -0.000300 0.000451 -0.000152 0.000110 -0.000042 13 14 15 16 17 18 1 H -0.000034 -0.000043 0.001582 0.000185 0.000005 -0.000162 2 C -0.000056 -0.000056 -0.001506 -0.006488 0.004020 0.005170 3 H 0.000001 -0.000050 -0.002143 -0.000303 0.000061 0.000001 4 H 0.000001 0.000029 0.001157 -0.001101 0.000726 0.001123 5 C 0.000933 0.000729 -0.001833 0.014042 -0.009368 -0.015173 6 C -0.000638 -0.000972 0.009908 -0.006025 0.006005 0.002223 7 H 0.000009 -0.000643 -0.001427 0.002193 -0.003340 -0.001048 8 H 0.000097 0.000672 0.004518 -0.004571 0.004620 0.001933 9 C 0.001301 0.000662 -0.001434 0.002092 -0.002078 -0.000761 10 H 0.000283 -0.000059 0.001650 0.000018 0.000142 0.000017 11 C -0.001536 -0.000053 0.001804 -0.000480 0.000515 0.000230 12 H -0.000476 0.000415 0.000112 -0.000034 0.000087 0.000011 13 H 0.000366 -0.000014 0.000119 -0.000015 0.000032 0.000006 14 H -0.000014 -0.000631 0.000146 -0.000039 0.000047 0.000020 15 C 0.000119 0.000146 0.007568 0.005362 -0.004693 0.002134 16 H -0.000015 -0.000039 0.005362 -0.000656 -0.000485 -0.003498 17 H 0.000032 0.000047 -0.004693 -0.000485 0.001037 0.001086 18 H 0.000006 0.000020 0.002134 -0.003498 0.001086 0.005469 19 O -0.000115 -0.000300 -0.017779 -0.001806 0.002583 0.005025 20 O -0.000123 0.000172 -0.007085 0.002361 -0.005391 -0.003660 21 O -0.000018 -0.000247 0.000588 -0.000168 0.000136 0.000073 22 O -0.000055 0.000117 0.000118 -0.000012 0.000018 0.000006 23 H 0.000038 0.000076 -0.000041 0.000010 -0.000012 -0.000004 19 20 21 22 23 1 H -0.000878 -0.000689 -0.000203 -0.000175 0.000042 2 C 0.009476 0.000227 0.000342 0.000264 -0.000064 3 H 0.001043 -0.000067 -0.000023 -0.000031 0.000022 4 H 0.003816 -0.000074 0.000077 0.000013 -0.000014 5 C 0.009491 0.024674 -0.001630 -0.000524 0.000014 6 C -0.017763 -0.005873 -0.000083 0.000415 -0.000089 7 H 0.007566 -0.009153 -0.001706 -0.000196 0.000110 8 H -0.006754 0.007100 0.005032 0.000708 -0.000300 9 C 0.013873 -0.009936 -0.003209 -0.001227 0.000451 10 H -0.009298 0.007833 0.000813 0.000390 -0.000152 11 C -0.001667 -0.000676 -0.000508 -0.000082 0.000110 12 H -0.001423 0.001850 0.000248 0.000015 -0.000042 13 H -0.000115 -0.000123 -0.000018 -0.000055 0.000038 14 H -0.000300 0.000172 -0.000247 0.000117 0.000076 15 C -0.017779 -0.007085 0.000588 0.000118 -0.000041 16 H -0.001806 0.002361 -0.000168 -0.000012 0.000010 17 H 0.002583 -0.005391 0.000136 0.000018 -0.000012 18 H 0.005025 -0.003660 0.000073 0.000006 -0.000004 19 O 0.481401 -0.180185 -0.000714 -0.000132 0.000095 20 O -0.180185 0.881211 0.000487 0.000044 -0.000034 21 O -0.000714 0.000487 0.001046 0.000272 -0.000161 22 O -0.000132 0.000044 0.000272 -0.000002 -0.000123 23 H 0.000095 -0.000034 -0.000161 -0.000123 0.000108 Mulliken charges and spin densities: 1 2 1 H 0.309201 -0.000333 2 C -1.291988 0.007202 3 H 0.317138 0.000142 4 H 0.196777 0.001273 5 C 2.120799 -0.000586 6 C -0.669581 0.001480 7 H 0.351992 -0.005992 8 H 0.461510 -0.000928 9 C 0.666826 0.004792 10 H 0.270128 -0.001508 11 C -1.232984 -0.000098 12 H 0.239327 0.000214 13 H 0.250816 0.000107 14 H 0.271915 -0.000023 15 C -1.580298 -0.001174 16 H 0.261477 0.000583 17 H 0.255463 -0.004248 18 H 0.264797 0.000224 19 O -0.336330 0.295557 20 O -0.449317 0.703013 21 O -0.511017 0.000444 22 O -0.338435 -0.000177 23 H 0.171782 0.000040 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.468871 0.008284 5 C 2.120799 -0.000586 6 C 0.143921 -0.005441 9 C 0.936954 0.003283 11 C -0.470926 0.000199 15 C -0.798561 -0.004616 19 O -0.336330 0.295557 20 O -0.449317 0.703013 21 O -0.511017 0.000444 22 O -0.166653 -0.000137 APT charges: 1 1 H 0.020958 2 C -0.020369 3 H 0.018176 4 H -0.002920 5 C 0.453169 6 C -0.035020 7 H 0.009707 8 H 0.015064 9 C 0.440961 10 H -0.025596 11 C -0.019709 12 H 0.010254 13 H -0.007552 14 H -0.006218 15 C -0.033951 16 H 0.014887 17 H 0.016221 18 H -0.005629 19 O -0.315463 20 O -0.139654 21 O -0.319613 22 O -0.311996 23 H 0.244291 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.015846 5 C 0.453169 6 C -0.010250 9 C 0.415364 11 C -0.023224 15 C -0.008471 19 O -0.315463 20 O -0.139654 21 O -0.319613 22 O -0.067705 Electronic spatial extent (au): = 1713.7408 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3081 Y= -0.4585 Z= 2.3640 Tot= 2.7404 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.4534 YY= -63.2684 ZZ= -63.1394 XY= -6.6353 XZ= 1.5361 YZ= 1.1039 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.5003 YY= -2.3147 ZZ= -2.1857 XY= -6.6353 XZ= 1.5361 YZ= 1.1039 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -46.0561 YYY= -1.2144 ZZZ= -2.8800 XYY= -2.1936 XXY= -7.5376 XXZ= 9.4001 XZZ= -2.4318 YZZ= -2.0312 YYZ= 0.6920 XYZ= 5.9812 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1132.7729 YYYY= -536.7577 ZZZZ= -276.9975 XXXY= 26.6532 XXXZ= -17.4786 YYYX= 14.6616 YYYZ= -3.3390 ZZZX= -4.5438 ZZZY= -4.9926 XXYY= -326.5606 XXZZ= -285.7707 YYZZ= -137.0560 XXYZ= 1.1751 YYXZ= 0.8110 ZZXY= 1.4199 N-N= 6.033490225154D+02 E-N=-2.464674232768D+03 KE= 5.340885477993D+02 Exact polarizability: 103.967 1.518 95.995 3.006 0.167 83.280 Approx polarizability: 100.009 5.128 103.646 2.430 -0.310 96.781 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00010 -0.45352 -0.16183 -0.15128 2 C(13) -0.00101 -1.13616 -0.40541 -0.37898 3 H(1) -0.00048 -2.14681 -0.76603 -0.71610 4 H(1) -0.00008 -0.34580 -0.12339 -0.11535 5 C(13) -0.00926 -10.40855 -3.71403 -3.47192 6 C(13) 0.00246 2.76769 0.98758 0.92320 7 H(1) -0.00020 -0.91167 -0.32530 -0.30410 8 H(1) -0.00043 -1.91913 -0.68479 -0.64015 9 C(13) -0.00037 -0.41316 -0.14743 -0.13782 10 H(1) -0.00003 -0.14114 -0.05036 -0.04708 11 C(13) -0.00002 -0.02761 -0.00985 -0.00921 12 H(1) 0.00001 0.05948 0.02122 0.01984 13 H(1) 0.00008 0.36480 0.13017 0.12168 14 H(1) 0.00004 0.16038 0.05723 0.05350 15 C(13) 0.00305 3.43041 1.22406 1.14426 16 H(1) -0.00037 -1.63792 -0.58445 -0.54635 17 H(1) -0.00012 -0.51982 -0.18548 -0.17339 18 H(1) -0.00024 -1.05573 -0.37671 -0.35215 19 O(17) 0.04005 -24.27729 -8.66274 -8.09803 20 O(17) 0.04011 -24.31637 -8.67669 -8.11107 21 O(17) 0.00002 -0.01069 -0.00382 -0.00357 22 O(17) -0.00003 0.01716 0.00612 0.00572 23 H(1) 0.00000 0.02132 0.00761 0.00711 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000484 0.005140 -0.004656 2 Atom -0.002471 0.006841 -0.004369 3 Atom -0.001463 0.002937 -0.001473 4 Atom -0.004383 0.008852 -0.004468 5 Atom -0.006064 0.001869 0.004196 6 Atom -0.001295 -0.000959 0.002254 7 Atom -0.000896 -0.007042 0.007938 8 Atom -0.001150 -0.001806 0.002956 9 Atom 0.005772 -0.003534 -0.002238 10 Atom 0.011233 -0.005017 -0.006216 11 Atom 0.003060 -0.001736 -0.001324 12 Atom 0.003606 -0.001521 -0.002085 13 Atom 0.001533 -0.001268 -0.000265 14 Atom 0.002293 -0.001137 -0.001156 15 Atom -0.002745 -0.007522 0.010268 16 Atom -0.003100 -0.000223 0.003323 17 Atom -0.006414 -0.004079 0.010493 18 Atom -0.000487 0.001143 -0.000656 19 Atom 1.399515 -0.635759 -0.763756 20 Atom 2.523219 -1.123955 -1.399264 21 Atom 0.002474 -0.001319 -0.001155 22 Atom 0.001623 -0.000474 -0.001148 23 Atom 0.001178 -0.000502 -0.000675 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.006131 0.000099 0.000125 2 Atom 0.003775 -0.001100 -0.003949 3 Atom 0.002006 -0.000893 -0.002454 4 Atom 0.000441 0.000021 -0.000965 5 Atom 0.004598 -0.004349 -0.010240 6 Atom -0.005687 -0.015531 0.005643 7 Atom 0.000814 -0.011564 0.000538 8 Atom 0.001340 -0.003986 -0.002596 9 Atom 0.001785 -0.003451 -0.000586 10 Atom 0.002343 0.000151 0.000279 11 Atom -0.000752 -0.001880 0.000002 12 Atom -0.002447 -0.002080 0.000812 13 Atom -0.000420 -0.001765 0.000282 14 Atom -0.000386 -0.000587 0.000076 15 Atom 0.002090 0.015454 -0.004070 16 Atom 0.000175 0.000611 -0.004472 17 Atom -0.001273 0.006220 -0.005384 18 Atom -0.005595 0.004544 -0.005553 19 Atom -0.702769 0.282503 -0.129082 20 Atom -1.258906 0.532592 -0.171253 21 Atom 0.001833 -0.001754 -0.000449 22 Atom 0.000956 -0.000430 -0.000123 23 Atom 0.000607 -0.000280 -0.000090 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0047 -2.486 -0.887 -0.829 -0.0612 0.0256 0.9978 1 H(1) Bbb -0.0044 -2.356 -0.841 -0.786 0.8395 -0.5395 0.0653 Bcc 0.0091 4.842 1.728 1.615 0.5399 0.8416 0.0115 Baa -0.0056 -0.755 -0.269 -0.252 -0.0452 0.3141 0.9483 2 C(13) Bbb -0.0038 -0.506 -0.180 -0.169 0.9482 -0.2853 0.1398 Bcc 0.0094 1.261 0.450 0.420 0.3145 0.9055 -0.2849 Baa -0.0026 -1.370 -0.489 -0.457 -0.0045 0.4085 0.9127 3 H(1) Bbb -0.0022 -1.191 -0.425 -0.397 0.9437 -0.3003 0.1390 Bcc 0.0048 2.561 0.914 0.854 0.3309 0.8619 -0.3842 Baa -0.0046 -2.431 -0.867 -0.811 -0.3163 0.0784 0.9454 4 H(1) Bbb -0.0044 -2.337 -0.834 -0.780 0.9481 -0.0084 0.3179 Bcc 0.0089 4.768 1.701 1.590 0.0329 0.9969 -0.0717 Baa -0.0082 -1.102 -0.393 -0.368 0.8427 -0.5212 -0.1348 5 C(13) Bbb -0.0070 -0.939 -0.335 -0.313 0.4571 0.5605 0.6905 Bcc 0.0152 2.041 0.728 0.681 -0.2844 -0.6435 0.7106 Baa -0.0152 -2.036 -0.726 -0.679 0.7523 0.0399 0.6576 6 C(13) Bbb -0.0041 -0.550 -0.196 -0.184 0.2142 0.9291 -0.3015 Bcc 0.0193 2.586 0.923 0.863 -0.6230 0.3677 0.6904 Baa -0.0093 -4.953 -1.767 -1.652 0.7554 -0.3990 0.5198 7 H(1) Bbb -0.0066 -3.531 -1.260 -1.178 0.3282 0.9169 0.2269 Bcc 0.0159 8.484 3.027 2.830 -0.5671 -0.0008 0.8236 Baa -0.0036 -1.937 -0.691 -0.646 0.7903 0.2286 0.5685 8 H(1) Bbb -0.0028 -1.489 -0.531 -0.497 -0.3747 0.9144 0.1532 Bcc 0.0064 3.425 1.222 1.143 -0.4848 -0.3341 0.8083 Baa -0.0039 -0.520 -0.185 -0.173 -0.2247 0.9659 -0.1283 9 C(13) Bbb -0.0035 -0.470 -0.168 -0.157 0.3087 0.1954 0.9309 Bcc 0.0074 0.990 0.353 0.330 0.9243 0.1696 -0.3421 Baa -0.0063 -3.355 -1.197 -1.119 0.0267 -0.2616 0.9648 10 H(1) Bbb -0.0053 -2.817 -1.005 -0.940 -0.1379 0.9550 0.2627 Bcc 0.0116 6.171 2.202 2.058 0.9901 0.1401 0.0106 Baa -0.0022 -0.295 -0.105 -0.098 0.3483 0.5643 0.7485 11 C(13) Bbb -0.0016 -0.221 -0.079 -0.074 -0.0972 0.8159 -0.5699 Bcc 0.0038 0.516 0.184 0.172 0.9323 -0.1258 -0.3391 Baa -0.0028 -1.475 -0.526 -0.492 0.2962 -0.0399 0.9543 12 H(1) Bbb -0.0025 -1.334 -0.476 -0.445 0.3505 0.9339 -0.0698 Bcc 0.0053 2.809 1.002 0.937 0.8885 -0.3552 -0.2907 Baa -0.0014 -0.726 -0.259 -0.242 0.3634 -0.5753 0.7328 13 H(1) Bbb -0.0013 -0.703 -0.251 -0.235 0.3916 0.8080 0.4401 Bcc 0.0027 1.430 0.510 0.477 0.8453 -0.1270 -0.5190 Baa -0.0013 -0.670 -0.239 -0.223 0.1452 -0.1518 0.9777 14 H(1) Bbb -0.0012 -0.629 -0.224 -0.210 0.1316 0.9823 0.1330 Bcc 0.0024 1.298 0.463 0.433 0.9806 -0.1094 -0.1626 Baa -0.0151 -2.032 -0.725 -0.678 0.7182 -0.4709 -0.5123 15 C(13) Bbb -0.0056 -0.747 -0.267 -0.249 0.4346 0.8786 -0.1982 Bcc 0.0207 2.779 0.992 0.927 0.5434 -0.0802 0.8356 Baa -0.0037 -1.964 -0.701 -0.655 0.6529 -0.6113 -0.4472 16 H(1) Bbb -0.0027 -1.439 -0.513 -0.480 0.7562 0.5596 0.3390 Bcc 0.0064 3.403 1.214 1.135 0.0430 -0.5596 0.8277 Baa -0.0085 -4.551 -1.624 -1.518 0.9254 -0.1542 -0.3462 17 H(1) Bbb -0.0057 -3.025 -1.079 -1.009 0.2406 0.9449 0.2222 Bcc 0.0142 7.575 2.703 2.527 0.2929 -0.2889 0.9115 Baa -0.0055 -2.910 -1.038 -0.971 0.3862 0.7634 0.5178 18 H(1) Bbb -0.0051 -2.728 -0.974 -0.910 0.7433 0.0748 -0.6647 Bcc 0.0106 5.638 2.012 1.881 -0.5462 0.6416 -0.5386 Baa -0.8756 63.359 22.608 21.134 0.2073 0.8591 0.4679 19 O(17) Bbb -0.7822 56.599 20.196 18.879 -0.2475 -0.4167 0.8747 Bcc 1.6578 -119.958 -42.804 -40.014 0.9465 -0.2971 0.1263 Baa -1.5168 109.757 39.164 36.611 0.2830 0.9532 0.1066 20 O(17) Bbb -1.4701 106.374 37.957 35.482 -0.1521 -0.0651 0.9862 Bcc 2.9869 -216.130 -77.121 -72.093 0.9470 -0.2953 0.1265 Baa -0.0022 0.159 0.057 0.053 -0.4705 0.7446 -0.4736 21 O(17) Bbb -0.0017 0.121 0.043 0.040 0.0903 0.5745 0.8135 Bcc 0.0039 -0.279 -0.100 -0.093 0.8778 0.3400 -0.3375 Baa -0.0012 0.088 0.031 0.029 0.1662 -0.0503 0.9848 22 O(17) Bbb -0.0008 0.061 0.022 0.020 -0.3437 0.9331 0.1056 Bcc 0.0021 -0.149 -0.053 -0.050 0.9243 0.3560 -0.1378 Baa -0.0007 -0.383 -0.137 -0.128 0.1404 0.0192 0.9899 23 H(1) Bbb -0.0007 -0.373 -0.133 -0.124 -0.3043 0.9523 0.0246 Bcc 0.0014 0.755 0.269 0.252 0.9422 0.3046 -0.1395 --------------------------------------------------------------------------------- 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 --- -5.9478 -0.0009 -0.0008 -0.0008 0.7668 8.5102 Low frequencies --- 49.4944 68.9812 98.1013 Diagonal vibrational polarizability: 31.9431008 52.7801932 28.6292320 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 49.4698 68.9733 98.0990 Red. masses -- 5.1849 3.9708 5.3765 Frc consts -- 0.0075 0.0111 0.0305 IR Inten -- 1.5829 3.6375 3.6797 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.18 -0.24 -0.04 0.07 -0.04 0.19 -0.10 0.00 2 6 -0.06 0.09 -0.18 -0.12 0.04 0.04 0.16 -0.03 0.04 3 1 -0.16 0.05 -0.25 -0.25 0.12 0.04 0.16 -0.01 0.05 4 1 -0.05 0.07 -0.14 -0.11 -0.06 0.15 0.21 0.00 0.10 5 6 -0.02 0.03 -0.06 -0.05 0.04 -0.01 0.05 0.01 0.00 6 6 -0.02 0.06 -0.09 0.00 0.14 -0.04 -0.02 -0.03 -0.08 7 1 -0.03 0.08 -0.17 0.03 0.16 -0.18 -0.06 -0.01 -0.09 8 1 0.01 0.12 -0.05 0.05 0.26 0.04 -0.03 -0.01 -0.08 9 6 -0.04 -0.04 -0.06 -0.05 0.08 0.04 -0.03 -0.04 -0.08 10 1 -0.08 -0.17 -0.07 -0.10 0.20 0.04 -0.04 0.10 -0.08 11 6 -0.04 0.00 -0.19 -0.16 -0.04 0.21 -0.07 -0.12 0.10 12 1 -0.06 -0.03 -0.32 -0.29 0.05 0.26 -0.10 -0.06 0.23 13 1 -0.01 0.13 -0.18 -0.09 -0.17 0.23 -0.06 -0.28 0.11 14 1 -0.06 -0.07 -0.16 -0.20 -0.11 0.28 -0.08 -0.07 0.11 15 6 -0.08 -0.10 0.02 -0.06 0.00 0.00 -0.01 0.13 0.08 16 1 -0.16 -0.20 -0.07 -0.09 0.00 -0.01 -0.03 0.15 0.09 17 1 -0.08 -0.14 0.16 -0.03 -0.01 0.01 -0.09 0.16 0.06 18 1 -0.06 -0.06 0.02 -0.07 -0.02 0.01 0.06 0.16 0.16 19 8 0.10 0.10 0.01 -0.01 -0.03 -0.04 0.08 -0.03 -0.01 20 8 0.25 0.03 0.13 0.22 -0.10 -0.08 0.13 -0.03 -0.03 21 8 -0.01 -0.01 0.12 0.07 -0.01 -0.04 0.03 -0.10 -0.19 22 8 -0.08 -0.14 0.22 0.12 -0.07 -0.08 -0.30 0.20 0.13 23 1 -0.04 -0.07 0.25 0.08 -0.23 -0.09 -0.11 0.07 0.45 4 5 6 A A A Frequencies -- 136.2300 192.8493 217.9776 Red. masses -- 5.2033 2.8361 1.0517 Frc consts -- 0.0569 0.0621 0.0294 IR Inten -- 0.6771 2.0867 0.5700 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.12 -0.17 0.01 -0.07 0.03 0.22 0.04 -0.22 2 6 -0.08 0.02 -0.05 0.11 -0.02 -0.07 0.01 0.00 0.01 3 1 -0.27 0.06 -0.11 0.29 -0.11 -0.06 -0.31 0.11 -0.04 4 1 -0.07 -0.08 0.07 0.11 0.11 -0.21 0.08 -0.15 0.29 5 6 0.01 -0.02 0.00 0.02 -0.01 -0.04 0.01 0.00 0.00 6 6 0.05 0.11 -0.10 -0.02 -0.04 -0.08 0.00 -0.01 -0.01 7 1 0.10 0.12 -0.23 -0.03 -0.04 -0.07 -0.01 0.00 -0.03 8 1 0.05 0.24 -0.04 0.01 -0.04 -0.07 0.02 0.00 0.00 9 6 0.03 0.07 -0.05 -0.08 -0.01 0.02 -0.01 -0.01 0.00 10 1 -0.02 0.13 -0.06 -0.19 -0.05 0.00 -0.02 -0.02 0.00 11 6 -0.04 -0.01 0.05 0.06 0.06 0.12 0.03 0.01 0.02 12 1 -0.12 0.04 0.06 0.01 0.02 -0.12 0.02 -0.01 -0.05 13 1 0.02 -0.08 0.06 0.38 0.17 0.18 0.10 0.05 0.03 14 1 -0.07 -0.06 0.10 -0.10 0.04 0.41 -0.01 0.01 0.08 15 6 -0.09 -0.15 0.12 -0.07 0.06 0.09 0.00 0.01 0.01 16 1 -0.25 -0.08 0.13 -0.18 0.18 0.14 0.14 -0.38 -0.21 17 1 0.01 -0.18 0.12 -0.08 0.09 -0.01 -0.26 -0.02 0.39 18 1 -0.09 -0.28 0.23 -0.02 -0.03 0.24 0.13 0.42 -0.15 19 8 0.26 -0.09 0.03 0.13 -0.03 -0.02 0.01 -0.01 -0.01 20 8 -0.30 0.09 -0.05 0.02 0.00 -0.06 -0.01 0.00 -0.02 21 8 0.14 0.00 -0.05 -0.16 0.05 0.09 -0.02 0.00 0.01 22 8 0.02 -0.01 0.08 0.00 -0.07 -0.06 0.00 0.00 -0.01 23 1 0.09 -0.11 0.21 -0.10 0.09 -0.24 -0.01 0.08 -0.05 7 8 9 A A A Frequencies -- 230.3312 250.6737 262.0738 Red. masses -- 1.0944 1.1887 2.9350 Frc consts -- 0.0342 0.0440 0.1188 IR Inten -- 60.7537 6.3440 24.7430 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.03 -0.04 -0.17 -0.10 0.22 -0.04 -0.17 0.08 2 6 0.00 0.01 -0.01 0.05 -0.02 -0.03 0.04 -0.07 0.01 3 1 -0.04 0.02 -0.03 0.43 -0.17 0.01 0.20 -0.12 0.04 4 1 0.01 0.00 0.01 0.01 0.20 -0.33 0.06 0.04 -0.07 5 6 0.01 0.01 0.00 -0.01 -0.01 0.00 -0.05 -0.03 -0.02 6 6 0.00 0.00 0.00 -0.01 0.02 0.00 -0.02 0.01 -0.06 7 1 0.00 0.00 0.02 0.03 0.01 -0.01 0.04 -0.02 -0.04 8 1 0.01 -0.02 0.00 0.00 0.03 0.01 -0.12 0.03 -0.07 9 6 0.00 0.00 0.01 -0.01 0.04 0.01 0.03 0.08 -0.10 10 1 0.00 0.00 0.01 0.00 0.04 0.01 0.01 0.16 -0.10 11 6 -0.02 -0.01 0.01 -0.04 0.02 -0.01 0.08 0.08 0.05 12 1 0.13 0.00 0.37 0.02 0.04 0.17 0.00 0.07 -0.14 13 1 -0.34 -0.23 -0.04 -0.23 -0.08 -0.04 0.37 0.14 0.10 14 1 0.14 0.19 -0.27 0.05 0.08 -0.18 -0.06 0.06 0.30 15 6 -0.01 0.00 0.01 -0.03 -0.03 0.03 -0.08 0.03 0.01 16 1 -0.02 0.03 0.02 0.03 -0.31 -0.14 -0.09 -0.01 -0.01 17 1 0.01 0.01 -0.01 -0.20 -0.06 0.31 -0.15 0.04 0.05 18 1 -0.01 -0.02 0.03 0.06 0.25 -0.07 -0.03 0.09 0.04 19 8 0.03 -0.01 -0.01 0.00 -0.02 0.00 -0.14 0.02 -0.01 20 8 0.01 0.00 -0.03 0.00 -0.02 -0.03 -0.02 -0.04 0.11 21 8 -0.02 0.00 0.01 0.02 0.03 0.01 0.14 0.02 -0.11 22 8 0.00 -0.05 0.02 0.02 0.01 0.01 0.01 -0.13 0.08 23 1 0.01 0.71 -0.19 0.01 -0.24 0.07 0.11 0.59 0.01 10 11 12 A A A Frequencies -- 265.7229 289.3061 316.0437 Red. masses -- 1.4814 2.5184 2.5718 Frc consts -- 0.0616 0.1242 0.1513 IR Inten -- 17.0691 6.0983 3.3201 Atom AN X Y Z X Y Z X Y Z 1 1 -0.24 -0.05 0.30 0.01 0.18 -0.10 0.37 -0.15 -0.30 2 6 -0.04 0.01 0.08 0.00 0.08 -0.10 0.17 -0.10 -0.06 3 1 0.23 -0.01 0.17 0.02 -0.07 -0.20 -0.04 -0.09 -0.14 4 1 -0.13 0.06 -0.15 0.01 0.19 -0.19 0.32 -0.08 0.19 5 6 0.02 0.02 0.01 -0.01 0.02 0.06 0.00 -0.06 -0.03 6 6 0.02 0.05 -0.02 0.00 -0.02 0.11 0.02 0.02 -0.02 7 1 0.00 0.08 -0.12 -0.02 -0.02 0.15 0.10 0.01 -0.11 8 1 0.06 0.13 0.03 0.00 -0.06 0.09 0.04 0.10 0.03 9 6 -0.01 -0.02 0.00 0.05 -0.05 0.06 -0.02 0.06 0.04 10 1 -0.02 -0.03 -0.01 0.12 -0.05 0.07 -0.04 0.03 0.04 11 6 -0.06 -0.05 -0.01 -0.01 -0.06 -0.05 -0.19 -0.01 -0.04 12 1 -0.23 -0.03 -0.24 -0.16 -0.07 -0.38 -0.38 0.07 -0.14 13 1 0.15 0.07 0.02 0.19 0.18 -0.02 -0.20 0.06 -0.05 14 1 -0.16 -0.23 0.17 -0.11 -0.28 0.13 -0.19 -0.25 -0.05 15 6 0.08 -0.05 -0.06 -0.07 -0.03 0.12 0.01 -0.01 -0.04 16 1 0.17 -0.19 -0.13 -0.17 -0.04 0.08 0.00 0.10 0.03 17 1 0.07 -0.08 0.05 -0.07 -0.04 0.18 0.05 0.01 -0.15 18 1 0.05 0.05 -0.20 -0.03 -0.03 0.19 -0.01 -0.10 0.00 19 8 0.06 0.00 0.01 -0.09 0.00 0.01 -0.03 -0.03 -0.01 20 8 -0.01 0.02 0.03 0.02 -0.01 -0.16 -0.03 -0.05 0.09 21 8 -0.04 -0.02 -0.01 0.06 -0.06 0.00 0.00 0.07 0.08 22 8 -0.02 0.02 -0.02 0.04 0.09 0.01 0.07 0.09 0.01 23 1 -0.02 0.49 -0.15 0.07 0.44 -0.06 0.03 0.21 -0.08 13 14 15 A A A Frequencies -- 348.4184 360.2809 397.7928 Red. masses -- 2.8776 2.5562 2.1744 Frc consts -- 0.2058 0.1955 0.2027 IR Inten -- 2.0612 2.8685 3.2878 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 0.07 -0.08 -0.19 0.20 -0.03 0.11 0.24 -0.17 2 6 0.07 0.04 0.01 -0.13 0.02 -0.10 0.04 0.06 -0.10 3 1 -0.02 0.01 -0.05 -0.11 -0.08 -0.17 -0.02 -0.15 -0.29 4 1 0.12 0.05 0.08 -0.21 0.03 -0.26 0.08 0.20 -0.17 5 6 0.03 0.03 0.07 -0.02 -0.04 0.00 0.01 -0.02 0.12 6 6 -0.06 -0.07 0.11 -0.02 -0.07 0.04 0.01 0.12 0.00 7 1 -0.10 -0.13 0.47 -0.02 -0.11 0.23 0.05 0.19 -0.40 8 1 -0.21 -0.37 -0.07 -0.06 -0.24 -0.05 0.06 0.48 0.18 9 6 -0.04 0.13 -0.01 0.01 0.03 0.02 -0.02 -0.02 -0.01 10 1 0.03 0.20 0.00 0.04 0.05 0.02 -0.02 -0.01 0.00 11 6 -0.10 0.11 0.00 -0.04 0.00 -0.02 0.05 0.02 0.01 12 1 -0.20 0.14 -0.11 -0.11 0.02 -0.09 0.13 -0.02 0.05 13 1 -0.03 0.17 0.01 -0.02 0.06 -0.01 0.04 0.01 0.01 14 1 -0.14 -0.01 0.06 -0.05 -0.10 0.00 0.05 0.13 0.01 15 6 0.11 -0.10 -0.03 0.02 0.20 -0.04 0.11 0.01 0.01 16 1 0.17 -0.12 -0.03 0.24 0.22 0.02 0.25 0.04 0.06 17 1 0.26 -0.14 -0.02 -0.23 0.31 -0.15 0.14 0.03 -0.08 18 1 0.00 -0.16 -0.16 0.11 0.40 -0.08 0.04 0.01 -0.11 19 8 0.05 -0.02 0.05 0.12 -0.11 0.03 -0.07 -0.07 0.09 20 8 0.03 0.01 -0.10 -0.02 -0.08 0.07 -0.03 -0.08 0.01 21 8 0.00 0.07 -0.09 0.04 0.01 -0.01 -0.04 -0.03 -0.03 22 8 -0.08 -0.14 0.03 0.03 0.01 0.02 -0.06 -0.04 -0.03 23 1 -0.03 -0.04 0.06 0.04 0.07 0.02 -0.05 -0.05 -0.01 16 17 18 A A A Frequencies -- 461.0412 515.4067 550.8930 Red. masses -- 3.0522 2.7810 3.7706 Frc consts -- 0.3822 0.4353 0.6742 IR Inten -- 6.0950 5.8345 6.8683 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 -0.22 -0.04 -0.14 0.08 0.09 0.06 0.23 0.05 2 6 0.04 -0.05 0.01 -0.06 -0.06 -0.02 0.07 0.24 0.04 3 1 0.09 -0.03 0.05 -0.09 0.04 0.04 0.07 0.28 0.07 4 1 0.14 0.04 0.11 -0.20 -0.24 -0.11 0.04 0.20 0.03 5 6 -0.10 0.01 -0.03 0.14 -0.07 -0.06 0.10 0.18 -0.11 6 6 -0.05 0.04 0.08 0.16 -0.03 0.02 0.02 0.03 -0.05 7 1 -0.02 0.07 -0.08 0.23 -0.01 -0.15 -0.15 0.01 0.29 8 1 0.13 0.13 0.16 0.32 0.09 0.11 0.06 -0.31 -0.21 9 6 -0.10 -0.03 0.19 0.02 0.05 0.13 -0.04 -0.02 0.02 10 1 -0.05 0.06 0.20 0.07 0.15 0.14 -0.12 -0.02 0.00 11 6 0.00 0.15 -0.01 -0.06 0.08 -0.01 -0.01 0.03 0.00 12 1 0.28 -0.07 -0.21 -0.11 0.07 -0.14 0.08 -0.03 -0.03 13 1 -0.10 0.52 -0.03 -0.21 0.29 -0.04 -0.02 0.11 0.00 14 1 0.07 0.30 -0.13 0.01 -0.09 -0.14 0.00 0.11 -0.02 15 6 -0.09 0.00 -0.10 0.07 0.02 0.12 0.02 -0.02 0.02 16 1 -0.02 0.01 -0.08 -0.12 0.05 0.10 -0.30 -0.10 -0.12 17 1 -0.04 0.00 -0.14 -0.10 0.05 0.16 0.20 -0.14 0.24 18 1 -0.13 -0.01 -0.17 0.23 0.06 0.36 0.00 -0.18 0.13 19 8 0.11 -0.01 -0.01 -0.05 0.04 -0.09 -0.04 -0.12 -0.12 20 8 0.01 0.02 0.00 -0.01 0.02 0.02 -0.08 -0.17 0.14 21 8 0.07 -0.19 -0.06 -0.03 -0.01 -0.07 0.01 -0.06 0.01 22 8 0.00 0.02 -0.02 -0.10 -0.08 -0.03 0.01 0.02 -0.01 23 1 0.05 0.11 0.03 -0.06 -0.02 0.01 0.01 0.02 -0.01 19 20 21 A A A Frequencies -- 585.8908 767.2018 822.0375 Red. masses -- 3.5560 4.7618 2.8666 Frc consts -- 0.7192 1.6514 1.1413 IR Inten -- 3.3481 5.2747 4.3851 Atom AN X Y Z X Y Z X Y Z 1 1 0.11 -0.15 -0.07 -0.06 0.03 0.11 -0.05 -0.36 -0.10 2 6 0.05 0.04 0.01 0.04 0.10 0.00 -0.05 -0.16 -0.09 3 1 0.10 0.03 0.02 0.05 0.37 0.21 0.03 -0.08 0.00 4 1 0.18 0.17 0.12 -0.06 -0.10 0.05 0.00 -0.17 0.00 5 6 -0.09 0.07 -0.04 0.06 0.04 -0.11 0.04 0.09 -0.09 6 6 0.10 0.09 0.18 0.13 -0.15 -0.18 0.07 0.22 0.04 7 1 0.12 0.10 0.09 0.19 -0.15 -0.26 -0.02 0.13 0.58 8 1 0.20 0.10 0.20 0.28 -0.09 -0.12 -0.09 -0.27 -0.24 9 6 0.18 0.03 0.06 0.03 0.01 0.05 0.03 0.04 -0.05 10 1 0.41 0.04 0.11 -0.12 0.09 0.01 -0.06 -0.13 -0.06 11 6 0.09 -0.12 -0.01 -0.02 0.04 0.02 -0.01 0.02 -0.02 12 1 -0.14 0.02 0.01 -0.10 0.06 -0.07 0.01 0.04 0.09 13 1 0.04 -0.20 -0.02 -0.19 0.17 -0.01 0.12 -0.13 0.01 14 1 0.09 -0.37 -0.03 0.06 -0.16 -0.13 -0.07 0.13 0.11 15 6 -0.16 0.02 -0.11 -0.12 0.01 -0.12 0.05 0.02 0.01 16 1 -0.22 0.01 -0.13 -0.17 0.03 -0.12 -0.11 0.02 -0.04 17 1 -0.14 0.00 -0.08 -0.15 0.03 -0.14 0.03 0.00 0.09 18 1 -0.17 -0.01 -0.09 -0.11 0.02 -0.10 0.13 0.01 0.14 19 8 0.05 -0.04 -0.04 -0.07 -0.05 0.37 -0.03 -0.02 0.12 20 8 -0.01 -0.04 0.04 0.01 0.00 -0.08 0.00 0.01 -0.02 21 8 -0.07 0.10 -0.04 0.00 0.00 -0.01 -0.01 -0.10 0.06 22 8 -0.12 -0.10 -0.03 -0.01 -0.01 0.00 -0.04 0.00 -0.04 23 1 -0.09 -0.09 0.01 0.00 0.01 0.00 -0.04 -0.01 -0.04 22 23 24 A A A Frequencies -- 864.8108 892.4592 955.3351 Red. masses -- 2.6435 1.7991 1.5390 Frc consts -- 1.1649 0.8443 0.8276 IR Inten -- 1.4480 0.7721 3.0368 Atom AN X Y Z X Y Z X Y Z 1 1 0.11 0.20 -0.03 -0.02 0.10 0.08 0.07 0.49 0.07 2 6 0.00 0.06 0.08 0.04 0.04 0.00 0.04 -0.08 0.07 3 1 -0.02 -0.24 -0.15 -0.01 0.15 0.07 -0.21 -0.35 -0.24 4 1 0.11 0.32 0.02 -0.06 -0.10 -0.02 -0.15 -0.10 -0.26 5 6 -0.06 -0.08 0.13 0.05 -0.04 -0.01 0.08 0.00 0.06 6 6 0.15 0.01 -0.11 0.01 -0.05 0.13 0.04 0.03 0.01 7 1 0.25 -0.11 0.25 0.08 -0.01 -0.15 0.02 0.01 0.09 8 1 -0.05 -0.23 -0.27 0.04 0.18 0.25 -0.01 -0.03 -0.03 9 6 0.10 0.06 -0.04 0.01 -0.04 -0.10 -0.04 -0.01 -0.01 10 1 -0.15 -0.08 -0.08 0.19 -0.25 -0.07 -0.08 0.04 -0.02 11 6 -0.01 0.09 0.01 -0.08 0.12 -0.05 -0.02 -0.04 0.00 12 1 -0.22 0.24 0.08 -0.14 0.25 0.25 0.14 -0.15 -0.06 13 1 -0.08 -0.02 0.00 0.22 -0.29 0.02 0.02 0.07 0.01 14 1 -0.01 -0.10 -0.01 -0.26 0.32 0.30 -0.02 0.11 0.00 15 6 -0.08 -0.02 0.00 -0.03 -0.01 -0.06 -0.07 0.07 -0.09 16 1 0.23 0.00 0.10 -0.18 0.04 -0.07 -0.36 -0.08 -0.26 17 1 -0.11 0.04 -0.18 -0.18 0.02 -0.04 0.12 -0.07 0.17 18 1 -0.16 0.07 -0.21 0.09 0.01 0.12 -0.16 -0.14 -0.04 19 8 0.00 0.03 -0.06 0.01 0.00 0.00 0.00 0.00 0.01 20 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 21 8 -0.01 -0.14 0.08 0.00 -0.05 0.02 0.00 0.03 -0.01 22 8 -0.05 0.00 -0.05 0.01 0.01 0.00 0.01 0.00 0.01 23 1 -0.05 0.00 -0.05 0.00 0.00 -0.01 0.00 -0.01 0.00 25 26 27 A A A Frequencies -- 956.5603 985.6775 1020.5726 Red. masses -- 1.7048 1.7458 3.8287 Frc consts -- 0.9191 0.9994 2.3496 IR Inten -- 4.8255 3.1008 5.5702 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 -0.04 -0.02 0.04 -0.21 -0.15 -0.10 0.07 0.13 2 6 0.00 0.06 0.02 -0.08 -0.04 0.00 0.06 0.00 -0.05 3 1 0.07 0.04 0.04 0.03 -0.23 -0.09 -0.04 0.27 0.11 4 1 0.09 0.15 0.09 0.11 0.23 0.06 -0.14 -0.33 -0.07 5 6 0.01 -0.07 0.01 -0.07 0.09 -0.01 -0.01 0.00 -0.01 6 6 0.12 0.05 0.03 0.10 -0.07 -0.02 -0.02 -0.04 0.01 7 1 0.17 -0.01 0.21 0.06 -0.04 -0.09 0.12 -0.07 -0.07 8 1 0.13 -0.15 -0.06 0.46 -0.14 0.02 0.02 0.03 0.05 9 6 -0.10 -0.02 -0.02 -0.01 -0.08 0.00 -0.03 0.04 0.01 10 1 -0.11 0.02 -0.02 0.13 -0.13 0.02 0.04 -0.02 0.03 11 6 -0.07 -0.09 -0.02 -0.06 0.04 -0.03 -0.04 -0.06 -0.03 12 1 0.36 -0.36 -0.09 0.01 0.03 0.09 0.23 -0.22 -0.02 13 1 0.15 0.09 0.02 0.11 -0.08 0.01 0.16 -0.02 0.01 14 1 -0.11 0.38 0.07 -0.15 0.23 0.15 -0.08 0.23 0.07 15 6 -0.02 -0.08 -0.01 0.01 0.07 0.07 -0.04 0.04 0.07 16 1 0.15 0.11 0.15 0.10 -0.11 -0.02 0.24 -0.10 0.05 17 1 -0.36 0.10 -0.25 0.39 -0.07 0.17 0.27 -0.04 0.01 18 1 0.15 0.15 0.08 -0.24 -0.10 -0.20 -0.30 -0.03 -0.30 19 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 21 8 0.00 0.07 -0.03 -0.01 0.05 -0.04 0.24 0.07 0.19 22 8 0.01 0.00 0.01 0.02 0.00 0.02 -0.19 -0.03 -0.19 23 1 0.01 -0.01 0.02 0.03 -0.01 0.03 0.00 0.09 0.06 28 29 30 A A A Frequencies -- 1035.4474 1092.4546 1119.6439 Red. masses -- 1.6585 1.7817 2.2128 Frc consts -- 1.0477 1.2528 1.6344 IR Inten -- 0.1572 5.0798 8.1027 Atom AN X Y Z X Y Z X Y Z 1 1 0.13 -0.10 -0.18 -0.04 -0.19 -0.03 0.08 0.24 0.01 2 6 -0.08 0.01 0.06 -0.03 0.04 -0.03 0.01 0.00 0.07 3 1 0.06 -0.33 -0.14 0.08 0.12 0.08 -0.08 -0.17 -0.10 4 1 0.19 0.45 0.11 0.08 0.09 0.13 0.00 0.12 -0.09 5 6 -0.01 0.00 -0.01 -0.07 -0.04 0.01 -0.03 -0.01 -0.08 6 6 -0.02 -0.04 -0.01 0.03 -0.07 0.04 -0.06 -0.01 -0.06 7 1 -0.14 0.02 -0.10 0.48 -0.19 -0.10 0.13 -0.08 -0.04 8 1 -0.01 0.03 0.02 -0.22 0.17 0.09 0.23 -0.08 -0.03 9 6 -0.01 -0.04 -0.01 0.02 0.15 -0.06 -0.09 0.16 0.15 10 1 -0.04 -0.03 -0.01 -0.13 0.20 -0.08 0.11 0.07 0.20 11 6 0.00 0.01 0.02 -0.03 -0.07 0.00 0.06 -0.04 -0.15 12 1 -0.03 0.02 -0.02 0.21 -0.23 -0.09 0.01 0.08 0.20 13 1 -0.07 0.06 0.01 0.09 0.07 0.01 0.39 -0.58 -0.08 14 1 0.03 -0.05 -0.03 0.00 0.13 -0.04 -0.11 -0.04 0.19 15 6 0.08 -0.01 -0.08 0.05 0.08 -0.02 0.03 -0.02 0.01 16 1 -0.36 0.08 -0.12 -0.25 -0.06 -0.18 0.04 0.02 0.04 17 1 -0.19 0.01 0.11 0.23 -0.07 0.28 -0.04 0.01 -0.02 18 1 0.34 -0.02 0.38 0.00 -0.14 0.10 0.10 0.02 0.08 19 8 0.01 0.00 0.02 0.02 0.00 0.00 -0.01 -0.01 0.02 20 8 0.01 0.01 0.00 0.00 -0.01 0.00 0.01 0.02 0.00 21 8 0.09 0.04 0.06 -0.05 -0.07 0.02 0.00 -0.04 -0.01 22 8 -0.06 -0.01 -0.06 0.02 0.01 0.02 0.00 0.00 0.00 23 1 0.01 0.04 0.03 -0.06 -0.03 -0.08 -0.01 0.02 -0.02 31 32 33 A A A Frequencies -- 1153.9074 1192.1115 1232.7708 Red. masses -- 1.8698 2.4245 2.4056 Frc consts -- 1.4669 2.0301 2.1540 IR Inten -- 22.9980 40.9127 15.2977 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 0.10 -0.01 -0.13 -0.18 0.07 0.01 -0.39 -0.20 2 6 0.00 -0.01 0.04 0.01 0.05 -0.08 -0.11 0.00 -0.05 3 1 -0.05 -0.11 -0.07 0.10 0.30 0.16 0.25 -0.10 0.04 4 1 -0.01 0.07 -0.06 0.03 -0.13 0.15 0.14 0.14 0.25 5 6 0.01 0.02 -0.05 -0.04 -0.12 0.16 0.27 0.03 0.11 6 6 -0.08 0.00 -0.08 0.00 0.06 -0.13 0.01 -0.06 -0.01 7 1 -0.19 0.03 -0.09 -0.01 -0.01 0.18 -0.43 0.11 -0.06 8 1 -0.12 0.01 -0.09 -0.22 -0.12 -0.26 -0.12 0.16 0.07 9 6 0.20 0.02 0.02 0.03 -0.09 0.15 -0.02 0.09 0.04 10 1 0.63 0.14 0.11 0.24 -0.22 0.20 -0.06 0.21 0.04 11 6 -0.11 -0.02 0.02 -0.02 0.02 -0.05 0.00 -0.02 -0.05 12 1 0.24 -0.23 -0.02 0.00 0.06 0.13 0.06 -0.03 0.04 13 1 0.10 0.24 0.05 0.10 -0.13 -0.01 0.14 -0.15 -0.02 14 1 -0.12 0.40 0.05 -0.12 0.09 0.15 -0.04 0.03 0.04 15 6 0.01 -0.03 0.01 0.04 0.06 -0.06 -0.09 0.01 -0.01 16 1 0.08 0.02 0.06 -0.31 -0.03 -0.20 -0.03 -0.05 -0.04 17 1 -0.05 0.02 -0.07 0.04 -0.04 0.23 -0.07 0.04 -0.16 18 1 0.04 0.05 0.00 0.02 -0.16 0.13 -0.23 0.02 -0.25 19 8 -0.01 -0.01 0.01 0.02 0.05 0.00 0.00 0.02 -0.02 20 8 0.00 0.02 0.00 -0.01 -0.04 -0.01 -0.01 -0.03 0.00 21 8 -0.05 -0.03 0.02 0.00 0.05 -0.04 0.00 -0.02 0.01 22 8 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 23 1 -0.04 -0.03 -0.04 0.07 0.01 0.10 -0.04 0.00 -0.05 34 35 36 A A A Frequencies -- 1260.9069 1290.0496 1316.7609 Red. masses -- 2.3072 3.1972 2.3083 Frc consts -- 2.1613 3.1349 2.3581 IR Inten -- 5.0031 4.9611 15.9418 Atom AN X Y Z X Y Z X Y Z 1 1 -0.10 -0.03 0.11 0.12 0.08 -0.09 -0.08 -0.08 0.09 2 6 0.04 -0.04 -0.03 -0.02 -0.02 0.07 0.04 -0.05 -0.03 3 1 -0.10 0.03 -0.03 -0.04 -0.18 -0.08 -0.14 -0.03 -0.08 4 1 -0.09 -0.24 -0.05 -0.02 0.14 -0.10 -0.10 -0.23 -0.10 5 6 -0.07 0.10 0.12 0.03 0.02 -0.15 -0.07 0.22 0.10 6 6 0.00 -0.03 -0.02 0.00 -0.01 0.03 0.07 -0.09 -0.03 7 1 -0.25 0.07 -0.05 0.25 -0.09 0.00 0.01 -0.06 -0.07 8 1 0.66 -0.19 0.04 -0.61 0.23 0.00 -0.40 0.23 0.02 9 6 -0.01 0.07 -0.07 0.04 -0.04 0.06 0.08 0.01 0.09 10 1 0.15 0.28 -0.04 -0.27 -0.29 0.00 -0.54 -0.15 -0.03 11 6 0.00 -0.01 0.01 -0.01 0.00 -0.01 -0.03 -0.01 -0.05 12 1 0.02 -0.04 -0.06 0.01 0.01 0.07 0.07 -0.01 0.12 13 1 0.02 0.00 0.01 0.01 0.02 0.00 0.13 -0.03 -0.01 14 1 0.04 -0.01 -0.06 -0.05 0.04 0.05 -0.10 0.10 0.08 15 6 0.03 -0.04 -0.04 -0.02 -0.01 0.04 0.02 -0.07 -0.02 16 1 -0.08 0.12 0.04 0.16 -0.03 0.07 -0.08 0.19 0.12 17 1 -0.20 0.01 0.02 0.11 -0.01 -0.07 -0.22 0.02 -0.05 18 1 0.17 0.02 0.14 -0.02 0.08 -0.06 0.16 0.14 0.02 19 8 0.05 0.15 0.01 0.07 0.23 0.06 -0.01 -0.07 -0.04 20 8 -0.04 -0.15 -0.02 -0.06 -0.22 -0.04 0.01 0.04 0.02 21 8 0.00 -0.04 0.03 0.00 0.03 -0.03 -0.01 0.02 -0.03 22 8 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 23 1 -0.08 -0.02 -0.10 0.08 0.01 0.10 0.08 0.02 0.10 37 38 39 A A A Frequencies -- 1357.4993 1384.9892 1398.9061 Red. masses -- 1.3331 1.2965 1.1466 Frc consts -- 1.4474 1.4653 1.3220 IR Inten -- 1.2461 33.8550 28.1769 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.18 -0.05 0.00 0.04 0.00 0.01 -0.01 -0.02 2 6 -0.02 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 3 1 0.02 -0.14 -0.09 -0.02 0.02 0.01 0.03 -0.02 0.00 4 1 -0.07 -0.11 0.00 0.00 0.01 -0.03 0.00 -0.02 0.02 5 6 0.06 0.09 0.05 -0.03 0.03 -0.01 0.01 0.01 0.01 6 6 -0.05 0.01 -0.03 0.08 -0.01 -0.01 -0.02 0.01 0.00 7 1 0.64 -0.24 0.01 0.05 -0.01 0.03 0.12 -0.04 -0.01 8 1 -0.06 0.00 -0.04 -0.39 0.10 -0.05 0.04 -0.04 -0.01 9 6 -0.08 0.00 -0.02 -0.07 -0.09 0.00 -0.01 -0.02 -0.01 10 1 0.50 -0.29 0.09 0.29 0.66 0.07 0.01 0.39 -0.01 11 6 0.01 0.01 0.04 0.04 0.00 -0.04 0.03 -0.04 -0.03 12 1 0.01 -0.04 -0.10 -0.13 0.12 0.05 -0.17 0.12 0.09 13 1 -0.08 -0.01 0.02 -0.15 -0.01 -0.06 -0.07 0.13 -0.04 14 1 0.07 -0.13 -0.06 -0.08 0.07 0.18 -0.04 0.16 0.09 15 6 -0.01 -0.03 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 16 1 -0.07 0.07 0.04 -0.01 0.04 0.03 0.01 0.01 0.01 17 1 -0.09 0.02 -0.07 0.01 -0.01 0.01 0.01 -0.01 0.00 18 1 0.02 0.10 -0.07 0.02 0.05 -0.02 0.01 0.01 0.00 19 8 0.00 -0.01 -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 0.00 0.00 0.02 0.00 0.02 -0.05 -0.01 0.03 22 8 0.00 0.00 0.00 -0.01 0.01 0.02 0.01 -0.01 -0.05 23 1 0.02 0.01 0.02 -0.26 -0.07 -0.31 0.53 0.14 0.63 40 41 42 A A A Frequencies -- 1411.4326 1414.3855 1426.9395 Red. masses -- 1.2829 1.2947 1.4417 Frc consts -- 1.5058 1.5260 1.7296 IR Inten -- 18.7208 3.9043 37.6386 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.20 -0.03 0.01 -0.02 -0.03 0.01 -0.21 -0.02 2 6 -0.02 -0.05 -0.02 -0.01 0.01 -0.01 0.00 0.07 0.01 3 1 0.07 0.15 0.16 0.07 -0.05 -0.01 0.10 -0.26 -0.18 4 1 0.10 0.13 0.03 -0.01 -0.04 0.05 -0.13 -0.26 0.09 5 6 0.02 0.02 0.02 0.04 0.00 0.02 0.03 -0.01 0.00 6 6 0.01 -0.01 -0.01 -0.07 0.02 0.00 -0.09 0.05 0.02 7 1 0.03 -0.02 0.02 0.18 -0.06 -0.07 0.31 -0.07 -0.13 8 1 -0.05 0.04 0.00 0.17 -0.12 -0.01 0.15 -0.22 -0.06 9 6 -0.01 -0.01 0.00 0.03 0.01 0.02 0.09 -0.09 0.02 10 1 0.06 0.06 0.01 -0.18 -0.16 -0.02 -0.36 0.45 -0.07 11 6 -0.02 0.04 0.01 0.05 -0.10 -0.03 -0.04 0.07 -0.02 12 1 0.16 -0.10 -0.09 -0.32 0.22 0.24 0.23 -0.08 0.04 13 1 0.07 -0.18 0.03 -0.14 0.43 -0.06 0.15 -0.19 0.01 14 1 0.02 -0.17 -0.07 -0.06 0.36 0.17 -0.05 -0.21 -0.01 15 6 -0.10 0.00 -0.08 -0.05 0.00 -0.04 -0.01 0.00 -0.01 16 1 0.46 0.17 0.19 0.20 0.07 0.07 0.03 -0.01 -0.01 17 1 0.30 -0.23 0.32 0.12 -0.10 0.13 0.02 -0.01 0.00 18 1 0.22 0.06 0.37 0.09 0.02 0.16 0.01 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 -0.01 0.00 0.00 0.02 0.01 -0.01 0.01 0.01 0.00 22 8 0.00 0.00 0.00 -0.01 0.00 0.02 -0.01 0.00 0.01 23 1 0.06 0.02 0.07 -0.21 -0.07 -0.25 -0.10 -0.03 -0.12 43 44 45 A A A Frequencies -- 1437.8613 1464.8409 1483.6180 Red. masses -- 1.3253 1.0929 1.0638 Frc consts -- 1.6143 1.3817 1.3796 IR Inten -- 3.0927 4.8713 3.2224 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 0.43 -0.09 -0.01 -0.13 0.02 0.23 0.24 -0.25 2 6 -0.04 -0.11 -0.03 0.01 0.01 0.01 -0.03 0.03 0.01 3 1 0.11 0.35 0.37 -0.11 -0.01 -0.05 0.50 -0.16 0.09 4 1 0.21 0.33 -0.02 -0.03 0.02 -0.06 -0.16 -0.34 0.10 5 6 0.02 0.03 0.03 0.01 -0.01 0.00 -0.03 -0.02 -0.02 6 6 -0.07 0.02 -0.01 -0.03 -0.02 -0.07 0.01 -0.01 -0.02 7 1 0.28 -0.11 0.04 0.03 -0.18 0.64 -0.09 -0.01 0.18 8 1 0.17 -0.03 0.03 0.25 0.53 0.28 0.05 0.16 0.08 9 6 0.04 -0.04 0.00 0.02 -0.02 0.00 0.00 0.01 0.00 10 1 -0.16 0.11 -0.04 -0.06 0.07 -0.02 0.00 -0.04 -0.01 11 6 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.01 12 1 0.05 0.00 0.07 0.04 -0.01 0.01 -0.02 -0.01 -0.07 13 1 0.04 0.02 0.00 -0.07 0.01 -0.02 -0.05 -0.04 0.00 14 1 -0.03 -0.04 0.02 -0.05 -0.01 0.08 0.00 0.05 0.01 15 6 0.04 -0.02 0.03 -0.01 0.01 0.00 0.03 -0.02 -0.01 16 1 -0.26 0.01 -0.04 0.06 -0.14 -0.08 -0.11 0.32 0.18 17 1 -0.13 0.08 -0.14 0.05 0.02 -0.11 -0.07 -0.07 0.28 18 1 -0.06 0.06 -0.20 0.05 -0.02 0.13 -0.08 0.06 -0.23 19 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.01 0.01 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 -0.06 -0.02 -0.07 -0.02 -0.01 -0.02 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1494.8376 1495.5502 1500.5521 Red. masses -- 1.0479 1.0602 1.0716 Frc consts -- 1.3796 1.3972 1.4216 IR Inten -- 1.5502 4.0043 3.3690 Atom AN X Y Z X Y Z X Y Z 1 1 -0.26 0.15 0.28 -0.09 0.07 0.10 -0.06 -0.31 0.07 2 6 0.00 0.00 -0.03 0.00 0.01 -0.01 0.02 0.01 0.02 3 1 0.00 -0.14 -0.13 0.03 -0.08 -0.06 -0.38 0.13 -0.06 4 1 0.19 -0.02 0.37 0.06 -0.04 0.15 0.02 0.25 -0.23 5 6 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 0.03 -0.04 -0.01 6 6 -0.01 0.00 0.00 0.02 0.00 0.00 -0.02 0.01 0.00 7 1 -0.02 0.00 0.01 -0.05 0.00 0.08 -0.01 0.00 0.04 8 1 0.03 0.00 0.01 -0.02 0.07 0.03 0.07 0.01 0.02 9 6 0.02 0.01 0.01 -0.04 -0.01 -0.02 0.01 0.00 0.00 10 1 -0.04 -0.03 0.00 0.10 0.02 0.01 -0.04 0.03 -0.01 11 6 0.02 0.00 0.01 -0.04 -0.01 -0.02 0.00 0.00 0.00 12 1 -0.05 -0.04 -0.26 0.05 0.10 0.51 0.03 -0.01 0.01 13 1 -0.19 -0.19 -0.02 0.45 0.39 0.07 -0.04 0.00 -0.01 14 1 -0.03 0.15 0.09 0.12 -0.27 -0.27 -0.03 -0.02 0.04 15 6 -0.02 -0.03 0.02 -0.01 -0.01 0.01 0.01 -0.02 -0.02 16 1 -0.26 0.06 0.00 -0.14 0.07 0.02 -0.15 0.45 0.25 17 1 0.36 -0.07 -0.16 0.18 -0.05 -0.04 0.00 -0.13 0.38 18 1 0.17 0.42 -0.09 0.08 0.22 -0.07 -0.10 0.15 -0.34 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 0.01 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1510.4351 1521.0883 3050.4468 Red. masses -- 1.0487 1.0586 1.0371 Frc consts -- 1.4096 1.4431 5.6857 IR Inten -- 8.7854 10.6866 13.4055 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 0.06 0.04 -0.30 0.18 0.33 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 0.00 -0.01 -0.03 0.00 0.00 0.00 3 1 0.04 -0.03 -0.01 -0.05 -0.15 -0.15 0.00 0.00 0.00 4 1 0.03 -0.02 0.08 0.25 0.03 0.40 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.02 0.02 -0.03 0.00 0.00 0.00 6 6 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 7 1 -0.06 0.03 -0.06 0.07 -0.04 0.07 -0.01 -0.03 -0.01 8 1 0.01 -0.04 -0.01 -0.01 0.07 0.03 0.01 0.01 -0.02 9 6 0.00 0.03 -0.02 0.00 -0.01 0.00 0.00 0.00 0.01 10 1 0.06 -0.11 -0.02 0.00 0.01 0.00 0.02 0.00 -0.10 11 6 0.02 0.02 -0.04 0.00 0.00 0.00 0.02 -0.04 -0.03 12 1 0.41 -0.14 0.28 -0.04 0.02 -0.01 0.26 0.43 -0.13 13 1 -0.41 0.21 -0.10 0.05 0.00 0.01 -0.11 0.00 0.68 14 1 -0.27 -0.40 0.49 0.03 0.02 -0.06 -0.42 0.00 -0.24 15 6 0.00 0.00 0.00 0.03 0.01 -0.01 0.00 0.00 0.00 16 1 0.01 0.00 0.00 0.20 0.08 0.08 0.00 0.00 0.00 17 1 -0.02 0.01 0.01 -0.39 0.05 0.25 0.00 0.00 0.00 18 1 -0.01 -0.02 0.00 -0.22 -0.38 -0.05 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.04 0.02 0.04 0.00 0.00 -0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3059.6926 3061.6162 3067.1608 Red. masses -- 1.0450 1.0700 1.0388 Frc consts -- 5.7638 5.9093 5.7578 IR Inten -- 6.1934 7.6159 17.1639 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 -0.01 0.04 -0.05 0.01 -0.04 -0.34 0.03 -0.30 2 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.05 0.02 3 1 0.03 0.05 -0.06 -0.02 -0.04 0.06 -0.16 -0.29 0.40 4 1 -0.08 0.04 0.04 0.08 -0.04 -0.04 0.52 -0.28 -0.27 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.02 0.00 0.00 0.03 0.00 0.00 0.01 7 1 -0.05 -0.13 -0.02 -0.05 -0.13 -0.02 -0.04 -0.10 -0.02 8 1 0.06 0.12 -0.24 0.07 0.14 -0.27 0.03 0.08 -0.15 9 6 0.01 0.00 -0.03 0.01 0.00 -0.06 0.00 0.00 0.01 10 1 -0.07 0.00 0.37 -0.15 -0.01 0.77 0.03 0.00 -0.15 11 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 12 1 0.03 0.04 -0.01 0.05 0.08 -0.02 -0.01 -0.02 0.01 13 1 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 0.00 14 1 -0.04 0.00 -0.02 -0.07 0.00 -0.04 0.02 0.00 0.01 15 6 -0.03 0.01 -0.03 0.02 0.00 0.01 -0.01 0.00 -0.01 16 1 -0.12 -0.27 0.42 0.06 0.15 -0.23 -0.02 -0.05 0.08 17 1 0.11 0.42 0.12 -0.06 -0.24 -0.07 0.02 0.09 0.03 18 1 0.39 -0.22 -0.25 -0.22 0.13 0.14 0.07 -0.04 -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 0.00 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 -- 3072.5431 3122.2216 3129.7949 Red. masses -- 1.0646 1.1001 1.1017 Frc consts -- 5.9214 6.3186 6.3585 IR Inten -- 16.1397 2.2096 19.4923 Atom AN X Y Z X Y Z X Y Z 1 1 -0.09 0.01 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.04 -0.07 0.09 -0.01 -0.01 0.01 0.00 0.01 -0.01 4 1 0.13 -0.07 -0.07 -0.01 0.00 0.00 0.01 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 -0.01 -0.06 -0.03 -0.08 0.02 0.01 0.02 0.00 7 1 0.15 0.42 0.08 0.27 0.76 0.17 -0.06 -0.17 -0.04 8 1 -0.14 -0.32 0.64 0.09 0.20 -0.42 -0.02 -0.05 0.10 9 6 0.01 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 10 1 -0.08 0.00 0.40 0.00 0.00 -0.02 -0.03 0.00 0.15 11 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 0.04 -0.08 12 1 0.04 0.06 -0.02 -0.11 -0.18 0.05 -0.30 -0.50 0.14 13 1 0.00 0.00 0.00 -0.02 0.00 0.14 -0.11 0.01 0.67 14 1 -0.07 0.00 -0.04 -0.04 0.00 -0.02 0.28 0.01 0.14 15 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 1 -0.02 -0.04 0.06 -0.02 -0.04 0.06 0.01 0.02 -0.03 17 1 0.02 0.08 0.02 -0.02 -0.06 -0.02 0.00 0.02 0.01 18 1 0.09 -0.05 -0.05 -0.02 0.01 0.01 0.01 -0.01 -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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3138.3374 3138.5976 3146.0081 Red. masses -- 1.1018 1.1027 1.1022 Frc consts -- 6.3939 6.4001 6.4272 IR Inten -- 14.7235 8.7857 25.3422 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.00 0.01 -0.04 0.00 -0.05 0.17 -0.02 0.18 2 6 -0.01 0.00 0.00 0.03 0.00 -0.02 -0.07 0.00 0.05 3 1 0.02 0.03 -0.04 -0.07 -0.14 0.19 0.18 0.35 -0.47 4 1 0.04 -0.02 -0.02 -0.19 0.10 0.10 0.52 -0.29 -0.27 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 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.04 0.10 0.02 0.03 0.07 0.02 0.01 0.03 0.01 8 1 0.01 0.02 -0.03 0.01 0.03 -0.06 0.01 0.02 -0.03 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 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 11 6 -0.07 -0.04 -0.03 -0.02 -0.01 -0.01 0.00 0.00 0.00 12 1 0.25 0.44 -0.14 0.07 0.12 -0.04 0.01 0.02 0.00 13 1 -0.04 -0.01 0.15 -0.01 0.00 0.03 0.00 0.00 -0.01 14 1 0.68 -0.01 0.38 0.17 0.00 0.10 0.01 0.00 0.00 15 6 0.01 0.01 -0.02 -0.05 -0.01 0.07 -0.02 -0.01 0.03 16 1 -0.04 -0.10 0.16 0.13 0.35 -0.52 0.06 0.15 -0.22 17 1 -0.01 -0.03 -0.01 -0.01 0.01 0.02 0.01 0.05 0.02 18 1 -0.12 0.07 0.07 0.47 -0.28 -0.29 0.17 -0.10 -0.10 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 -- 3149.1219 3159.2390 3836.2294 Red. masses -- 1.1030 1.1020 1.0684 Frc consts -- 6.4444 6.4803 9.2643 IR Inten -- 11.4088 10.7639 40.4287 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.00 0.01 0.62 -0.04 0.56 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.05 0.03 -0.07 0.00 0.00 0.00 3 1 -0.01 -0.03 0.03 -0.17 -0.29 0.38 0.00 0.00 0.00 4 1 -0.03 0.02 0.02 0.14 -0.07 -0.09 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 0.06 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.01 0.02 -0.03 0.00 -0.01 0.02 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 -0.09 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.07 0.16 -0.27 -0.01 -0.02 0.03 0.00 0.00 0.00 17 1 0.23 0.78 0.23 -0.01 -0.02 -0.01 0.00 0.00 0.00 18 1 -0.32 0.17 0.20 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 0.05 -0.01 -0.04 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.80 0.17 0.57 ------------------- - 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 -- 903.382562167.015212498.48837 X 0.99847 -0.05343 0.01458 Y 0.05278 0.99772 0.04214 Z -0.01680 -0.04130 0.99901 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09588 0.03997 0.03467 Rotational constants (GHZ): 1.99776 0.83282 0.72233 Zero-point vibrational energy 508353.8 (Joules/Mol) 121.49949 (Kcal/Mol) Warning -- explicit consideration of 19 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 71.18 99.24 141.14 196.00 277.47 (Kelvin) 313.62 331.39 360.66 377.07 382.32 416.25 454.72 501.30 518.36 572.33 663.33 741.55 792.61 842.97 1103.83 1182.73 1244.27 1284.05 1374.51 1376.28 1418.17 1468.37 1489.78 1571.80 1610.92 1660.21 1715.18 1773.68 1814.16 1856.09 1894.52 1953.14 1992.69 2012.71 2030.73 2034.98 2053.05 2068.76 2107.58 2134.59 2150.74 2151.76 2158.96 2173.18 2188.50 4388.91 4402.21 4404.98 4412.95 4420.70 4492.17 4503.07 4515.36 4515.74 4526.40 4530.88 4545.43 5519.47 Zero-point correction= 0.193622 (Hartree/Particle) Thermal correction to Energy= 0.205908 Thermal correction to Enthalpy= 0.206852 Thermal correction to Gibbs Free Energy= 0.155103 Sum of electronic and zero-point Energies= -536.993040 Sum of electronic and thermal Energies= -536.980753 Sum of electronic and thermal Enthalpies= -536.979809 Sum of electronic and thermal Free Energies= -537.031558 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 129.209 44.405 108.915 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.908 Rotational 0.889 2.981 29.971 Vibrational 127.432 38.444 36.658 Vibration 1 0.595 1.978 4.838 Vibration 2 0.598 1.969 4.182 Vibration 3 0.604 1.951 3.492 Vibration 4 0.614 1.917 2.856 Vibration 5 0.635 1.850 2.200 Vibration 6 0.646 1.814 1.976 Vibration 7 0.652 1.795 1.876 Vibration 8 0.663 1.762 1.726 Vibration 9 0.669 1.742 1.648 Vibration 10 0.672 1.736 1.624 Vibration 11 0.686 1.694 1.478 Vibration 12 0.703 1.643 1.330 Vibration 13 0.726 1.578 1.173 Vibration 14 0.735 1.554 1.121 Vibration 15 0.764 1.475 0.971 Vibration 16 0.819 1.336 0.763 Vibration 17 0.870 1.216 0.621 Vibration 18 0.906 1.138 0.542 Vibration 19 0.943 1.062 0.475 Q Log10(Q) Ln(Q) Total Bot 0.454581D-71 -71.342389 -164.271921 Total V=0 0.521490D+18 17.717246 40.795467 Vib (Bot) 0.401272D-85 -85.396561 -196.632849 Vib (Bot) 1 0.417899D+01 0.621071 1.430069 Vib (Bot) 2 0.299060D+01 0.475758 1.095473 Vib (Bot) 3 0.209281D+01 0.320729 0.738507 Vib (Bot) 4 0.149409D+01 0.174377 0.401517 Vib (Bot) 5 0.103672D+01 0.015663 0.036066 Vib (Bot) 6 0.908216D+00 -0.041811 -0.096273 Vib (Bot) 7 0.854985D+00 -0.068041 -0.156671 Vib (Bot) 8 0.778340D+00 -0.108831 -0.250592 Vib (Bot) 9 0.740376D+00 -0.130548 -0.300598 Vib (Bot) 10 0.728880D+00 -0.137344 -0.316246 Vib (Bot) 11 0.661257D+00 -0.179630 -0.413613 Vib (Bot) 12 0.596199D+00 -0.224609 -0.517181 Vib (Bot) 13 0.530077D+00 -0.275661 -0.634733 Vib (Bot) 14 0.508649D+00 -0.293582 -0.675998 Vib (Bot) 15 0.448786D+00 -0.347961 -0.801209 Vib (Bot) 16 0.368604D+00 -0.433440 -0.998033 Vib (Bot) 17 0.314495D+00 -0.502387 -1.156788 Vib (Bot) 18 0.284625D+00 -0.545727 -1.256582 Vib (Bot) 19 0.258550D+00 -0.587455 -1.352665 Vib (V=0) 0.460335D+04 3.663074 8.434540 Vib (V=0) 1 0.470879D+01 0.672910 1.549431 Vib (V=0) 2 0.353211D+01 0.548034 1.261894 Vib (V=0) 3 0.265171D+01 0.423526 0.975204 Vib (V=0) 4 0.207553D+01 0.317130 0.730218 Vib (V=0) 5 0.165100D+01 0.217747 0.501380 Vib (V=0) 6 0.153675D+01 0.186604 0.429672 Vib (V=0) 7 0.149045D+01 0.173319 0.399081 Vib (V=0) 8 0.142510D+01 0.153846 0.354243 Vib (V=0) 9 0.139340D+01 0.144074 0.331744 Vib (V=0) 10 0.138389D+01 0.141102 0.324900 Vib (V=0) 11 0.132901D+01 0.123529 0.284436 Vib (V=0) 12 0.127811D+01 0.106568 0.245381 Vib (V=0) 13 0.122869D+01 0.089441 0.205945 Vib (V=0) 14 0.121325D+01 0.083950 0.193301 Vib (V=0) 15 0.117187D+01 0.068879 0.158601 Vib (V=0) 16 0.112118D+01 0.049677 0.114385 Vib (V=0) 17 0.109068D+01 0.037699 0.086804 Vib (V=0) 18 0.107534D+01 0.031544 0.072633 Vib (V=0) 19 0.106289D+01 0.026489 0.060994 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.715468D+08 7.854590 18.085863 Rotational 0.791684D+06 5.898552 13.581918 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000002073 -0.000000051 0.000000486 2 6 -0.000002024 0.000004163 -0.000004653 3 1 -0.000001624 0.000001715 -0.000002453 4 1 0.000001092 0.000000993 0.000001281 5 6 0.000009390 -0.000015661 0.000028229 6 6 -0.000004263 0.000004545 -0.000006284 7 1 0.000002223 -0.000000825 -0.000000323 8 1 0.000000861 0.000000904 -0.000004314 9 6 0.000006318 -0.000010930 0.000005967 10 1 -0.000001113 0.000000359 0.000003588 11 6 0.000000130 0.000004424 0.000001332 12 1 0.000002544 -0.000001040 -0.000000481 13 1 0.000000756 -0.000002041 -0.000003509 14 1 -0.000001931 -0.000000223 0.000000063 15 6 -0.000003120 0.000004200 -0.000004445 16 1 0.000000808 0.000002244 -0.000002115 17 1 0.000000516 -0.000000773 0.000001083 18 1 0.000000981 0.000001900 0.000003022 19 8 -0.000006111 0.000007452 -0.000012369 20 8 0.000001378 -0.000001358 0.000005213 21 8 -0.000002278 0.000003180 -0.000008784 22 8 0.000003947 -0.000000872 0.000006732 23 1 -0.000006406 -0.000002304 -0.000007266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028229 RMS 0.000005595 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010889 RMS 0.000002381 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 --- 0.00168 0.00271 0.00288 0.00300 0.00509 Eigenvalues --- 0.00681 0.00714 0.00953 0.03375 0.03629 Eigenvalues --- 0.03723 0.03936 0.04339 0.04459 0.04464 Eigenvalues --- 0.04503 0.04549 0.04622 0.05631 0.06730 Eigenvalues --- 0.07183 0.07538 0.07781 0.11029 0.12341 Eigenvalues --- 0.12349 0.12725 0.13091 0.13209 0.13998 Eigenvalues --- 0.14138 0.14669 0.15185 0.17771 0.18255 Eigenvalues --- 0.18450 0.19036 0.19426 0.21031 0.24159 Eigenvalues --- 0.27041 0.28024 0.29391 0.29934 0.31264 Eigenvalues --- 0.32377 0.33719 0.33898 0.33927 0.34193 Eigenvalues --- 0.34279 0.34320 0.34399 0.34585 0.34683 Eigenvalues --- 0.34769 0.34923 0.35036 0.35949 0.36973 Eigenvalues --- 0.43317 0.52764 0.53410 Angle between quadratic step and forces= 69.02 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010826 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05522 0.00000 0.00000 0.00000 0.00000 2.05522 R2 2.05701 0.00000 0.00000 0.00001 0.00001 2.05702 R3 2.05886 0.00000 0.00000 0.00001 0.00001 2.05887 R4 2.86589 0.00000 0.00000 0.00002 0.00002 2.86591 R5 2.88483 0.00000 0.00000 0.00003 0.00003 2.88486 R6 2.87048 0.00000 0.00000 0.00002 0.00002 2.87050 R7 2.80596 -0.00001 0.00000 -0.00012 -0.00012 2.80584 R8 2.05899 0.00000 0.00000 0.00001 0.00001 2.05900 R9 2.06394 0.00000 0.00000 0.00001 0.00001 2.06395 R10 2.87995 0.00000 0.00000 0.00001 0.00001 2.87996 R11 2.06498 0.00000 0.00000 0.00001 0.00001 2.06499 R12 2.86740 0.00000 0.00000 -0.00001 -0.00001 2.86739 R13 2.70103 0.00001 0.00000 0.00003 0.00003 2.70106 R14 2.05940 0.00000 0.00000 0.00000 0.00000 2.05941 R15 2.06212 0.00000 0.00000 0.00001 0.00001 2.06213 R16 2.05811 0.00000 0.00000 0.00001 0.00001 2.05811 R17 2.05911 0.00000 0.00000 0.00001 0.00001 2.05912 R18 2.05692 0.00000 0.00000 0.00000 0.00000 2.05692 R19 2.05864 0.00000 0.00000 0.00001 0.00001 2.05865 R20 2.45140 0.00000 0.00000 0.00001 0.00001 2.45142 R21 2.69015 0.00000 0.00000 0.00002 0.00002 2.69016 R22 1.81805 0.00001 0.00000 0.00001 0.00001 1.81806 A1 1.88091 0.00000 0.00000 0.00001 0.00001 1.88092 A2 1.90174 0.00000 0.00000 0.00000 0.00000 1.90174 A3 1.94686 0.00000 0.00000 0.00000 0.00000 1.94686 A4 1.90037 0.00000 0.00000 0.00001 0.00001 1.90038 A5 1.91202 0.00000 0.00000 0.00000 0.00000 1.91202 A6 1.92097 0.00000 0.00000 -0.00001 -0.00001 1.92096 A7 2.00038 0.00000 0.00000 -0.00005 -0.00005 2.00033 A8 1.95347 0.00000 0.00000 -0.00005 -0.00005 1.95342 A9 1.79514 0.00000 0.00000 0.00003 0.00003 1.79517 A10 1.93292 0.00000 0.00000 -0.00003 -0.00003 1.93288 A11 1.88898 0.00000 0.00000 0.00005 0.00005 1.88903 A12 1.88339 0.00000 0.00000 0.00006 0.00006 1.88345 A13 1.87575 0.00000 0.00000 0.00000 0.00000 1.87575 A14 1.89226 0.00000 0.00000 0.00000 0.00000 1.89226 A15 2.03145 0.00000 0.00000 -0.00002 -0.00002 2.03142 A16 1.86518 0.00000 0.00000 0.00000 0.00000 1.86518 A17 1.89839 0.00000 0.00000 0.00000 0.00000 1.89840 A18 1.89419 0.00000 0.00000 0.00002 0.00002 1.89421 A19 1.92637 0.00000 0.00000 0.00002 0.00002 1.92639 A20 1.95988 0.00000 0.00000 0.00002 0.00002 1.95989 A21 1.82904 0.00000 0.00000 -0.00002 -0.00002 1.82902 A22 1.91641 0.00000 0.00000 0.00001 0.00001 1.91642 A23 1.88309 0.00000 0.00000 -0.00001 -0.00001 1.88308 A24 1.94619 0.00000 0.00000 -0.00003 -0.00003 1.94616 A25 1.91977 0.00000 0.00000 0.00000 0.00000 1.91977 A26 1.92975 0.00000 0.00000 0.00000 0.00000 1.92975 A27 1.93277 0.00000 0.00000 0.00000 0.00000 1.93276 A28 1.89504 0.00000 0.00000 -0.00001 -0.00001 1.89503 A29 1.88230 0.00000 0.00000 0.00001 0.00001 1.88231 A30 1.90316 0.00000 0.00000 0.00000 0.00000 1.90316 A31 1.91033 0.00000 0.00000 0.00001 0.00001 1.91034 A32 1.93309 0.00000 0.00000 0.00000 0.00000 1.93309 A33 1.92853 0.00000 0.00000 -0.00001 -0.00001 1.92852 A34 1.89816 0.00000 0.00000 0.00000 0.00000 1.89817 A35 1.89292 0.00000 0.00000 0.00000 0.00000 1.89292 A36 1.90009 0.00000 0.00000 0.00000 0.00000 1.90009 A37 1.98082 0.00001 0.00000 0.00002 0.00002 1.98085 A38 1.89161 0.00000 0.00000 -0.00002 -0.00002 1.89159 A39 1.77552 0.00000 0.00000 -0.00002 -0.00002 1.77550 D1 1.02731 0.00000 0.00000 0.00004 0.00004 1.02734 D2 -3.03602 0.00000 0.00000 -0.00009 -0.00009 -3.03611 D3 -1.01866 0.00000 0.00000 -0.00002 -0.00002 -1.01868 D4 -1.05374 0.00000 0.00000 0.00003 0.00003 -1.05371 D5 1.16612 0.00000 0.00000 -0.00010 -0.00010 1.16603 D6 -3.09970 0.00000 0.00000 -0.00003 -0.00003 -3.09973 D7 3.14044 0.00000 0.00000 0.00003 0.00003 3.14047 D8 -0.92289 0.00000 0.00000 -0.00010 -0.00010 -0.92298 D9 1.09447 0.00000 0.00000 -0.00003 -0.00003 1.09445 D10 -3.02996 0.00000 0.00000 -0.00025 -0.00025 -3.03020 D11 1.24300 0.00000 0.00000 -0.00024 -0.00024 1.24275 D12 -0.89726 0.00000 0.00000 -0.00025 -0.00025 -0.89752 D13 1.02290 0.00000 0.00000 -0.00011 -0.00011 1.02279 D14 -0.98733 0.00000 0.00000 -0.00011 -0.00011 -0.98744 D15 -3.12759 0.00000 0.00000 -0.00012 -0.00012 -3.12771 D16 -1.03832 0.00000 0.00000 -0.00020 -0.00020 -1.03852 D17 -3.04856 0.00000 0.00000 -0.00020 -0.00020 -3.04875 D18 1.09437 0.00000 0.00000 -0.00021 -0.00021 1.09416 D19 -1.11600 0.00000 0.00000 0.00012 0.00012 -1.11588 D20 3.07444 0.00000 0.00000 0.00010 0.00010 3.07455 D21 0.96744 0.00000 0.00000 0.00011 0.00011 0.96755 D22 1.13968 0.00000 0.00000 -0.00001 -0.00001 1.13966 D23 -0.95306 0.00000 0.00000 -0.00002 -0.00002 -0.95309 D24 -3.06007 0.00000 0.00000 -0.00001 -0.00001 -3.06009 D25 -3.07888 0.00000 0.00000 0.00006 0.00006 -3.07881 D26 1.11157 0.00000 0.00000 0.00005 0.00005 1.11162 D27 -0.99544 0.00000 0.00000 0.00006 0.00006 -0.99538 D28 3.13761 0.00000 0.00000 0.00001 0.00001 3.13761 D29 1.01418 0.00000 0.00000 0.00002 0.00002 1.01420 D30 -1.07840 0.00000 0.00000 0.00000 0.00000 -1.07840 D31 -0.54507 0.00000 0.00000 0.00013 0.00013 -0.54494 D32 -2.68965 0.00000 0.00000 0.00009 0.00009 -2.68957 D33 1.47806 0.00000 0.00000 0.00012 0.00012 1.47819 D34 1.57569 0.00000 0.00000 0.00012 0.00012 1.57581 D35 -0.56889 0.00000 0.00000 0.00007 0.00007 -0.56881 D36 -2.68436 0.00000 0.00000 0.00011 0.00011 -2.68424 D37 -2.68433 0.00000 0.00000 0.00013 0.00013 -2.68419 D38 1.45428 0.00000 0.00000 0.00009 0.00009 1.45437 D39 -0.66119 0.00000 0.00000 0.00013 0.00013 -0.66107 D40 1.14052 0.00000 0.00000 0.00000 0.00000 1.14052 D41 -0.95230 0.00000 0.00000 0.00002 0.00002 -0.95228 D42 -3.06377 0.00000 0.00000 0.00002 0.00002 -3.06375 D43 -1.00966 0.00000 0.00000 -0.00005 -0.00005 -1.00971 D44 -3.10248 0.00000 0.00000 -0.00003 -0.00003 -3.10251 D45 1.06924 0.00000 0.00000 -0.00003 -0.00003 1.06921 D46 -3.09587 0.00000 0.00000 -0.00003 -0.00003 -3.09589 D47 1.09450 0.00000 0.00000 -0.00001 -0.00001 1.09449 D48 -1.01696 0.00000 0.00000 -0.00001 -0.00001 -1.01698 D49 -2.88123 0.00000 0.00000 -0.00002 -0.00002 -2.88125 D50 -0.82833 0.00000 0.00000 -0.00001 -0.00001 -0.82834 D51 1.27750 0.00000 0.00000 -0.00001 -0.00001 1.27748 D52 -1.90597 0.00000 0.00000 -0.00016 -0.00016 -1.90613 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000392 0.001800 YES RMS Displacement 0.000108 0.001200 YES Predicted change in Energy=-3.536702D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0876 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0885 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0895 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5166 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5266 -DE/DX = 0.0 ! ! R6 R(5,15) 1.519 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4849 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0896 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0922 -DE/DX = 0.0 ! ! R10 R(6,9) 1.524 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0927 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5174 -DE/DX = 0.0 ! ! R13 R(9,21) 1.4293 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0898 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0912 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0891 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0896 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0885 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0894 -DE/DX = 0.0 ! ! R20 R(19,20) 1.2972 -DE/DX = 0.0 ! ! R21 R(21,22) 1.4236 -DE/DX = 0.0 ! ! R22 R(22,23) 0.9621 -DE/DX = 0.0 ! ! A1 A(1,2,3) 107.7683 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.9618 -DE/DX = 0.0 ! ! A3 A(1,2,5) 111.5471 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.8834 -DE/DX = 0.0 ! ! A5 A(3,2,5) 109.5508 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.0636 -DE/DX = 0.0 ! ! A7 A(2,5,6) 114.6132 -DE/DX = 0.0 ! ! A8 A(2,5,15) 111.9253 -DE/DX = 0.0 ! ! A9 A(2,5,19) 102.8539 -DE/DX = 0.0 ! ! A10 A(6,5,15) 110.748 -DE/DX = 0.0 ! ! A11 A(6,5,19) 108.2305 -DE/DX = 0.0 ! ! A12 A(15,5,19) 107.9102 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.4724 -DE/DX = 0.0 ! ! A14 A(5,6,8) 108.4186 -DE/DX = 0.0 ! ! A15 A(5,6,9) 116.3933 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.8668 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.7699 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.529 -DE/DX = 0.0 ! ! A19 A(6,9,10) 110.3726 -DE/DX = 0.0 ! ! A20 A(6,9,11) 112.2926 -DE/DX = 0.0 ! ! A21 A(6,9,21) 104.796 -DE/DX = 0.0 ! ! A22 A(10,9,11) 109.802 -DE/DX = 0.0 ! ! A23 A(10,9,21) 107.8931 -DE/DX = 0.0 ! ! A24 A(11,9,21) 111.5087 -DE/DX = 0.0 ! ! A25 A(9,11,12) 109.9948 -DE/DX = 0.0 ! ! A26 A(9,11,13) 110.5665 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.7393 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.5777 -DE/DX = 0.0 ! ! A29 A(12,11,14) 107.8477 -DE/DX = 0.0 ! ! A30 A(13,11,14) 109.0431 -DE/DX = 0.0 ! ! A31 A(5,15,16) 109.4538 -DE/DX = 0.0 ! ! A32 A(5,15,17) 110.7577 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.4964 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.7568 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.4565 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.8674 -DE/DX = 0.0 ! ! A37 A(5,19,20) 113.4928 -DE/DX = 0.0 ! ! A38 A(9,21,22) 108.3814 -DE/DX = 0.0 ! ! A39 A(21,22,23) 101.7298 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 58.8603 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -173.9511 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -58.3647 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -60.3747 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 66.8139 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -177.5997 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 179.9337 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -52.8777 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 62.7087 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -173.6037 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) 71.2185 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) -51.4093 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 58.6081 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -56.5697 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) -179.1975 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -59.4916 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -174.6694 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) 62.7027 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -63.9421 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 176.1527 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 55.43 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 65.2987 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -54.6066 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -175.3292 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -176.4066 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 63.6881 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -57.0345 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) 179.7716 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 58.108 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -61.7878 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -31.2303 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -154.1056 -DE/DX = 0.0 ! ! D33 D(5,6,9,21) 84.6868 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 90.2805 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) -32.5947 -DE/DX = 0.0 ! ! D36 D(7,6,9,21) -153.8023 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -153.8005 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 83.3242 -DE/DX = 0.0 ! ! D39 D(8,6,9,21) -37.8834 -DE/DX = 0.0 ! ! D40 D(6,9,11,12) 65.3467 -DE/DX = 0.0 ! ! D41 D(6,9,11,13) -54.5628 -DE/DX = 0.0 ! ! D42 D(6,9,11,14) -175.5408 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) -57.8495 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) -177.759 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) 61.263 -DE/DX = 0.0 ! ! D46 D(21,9,11,12) -177.3801 -DE/DX = 0.0 ! ! D47 D(21,9,11,13) 62.7104 -DE/DX = 0.0 ! ! D48 D(21,9,11,14) -58.2676 -DE/DX = 0.0 ! ! D49 D(6,9,21,22) -165.0822 -DE/DX = 0.0 ! ! D50 D(10,9,21,22) -47.4598 -DE/DX = 0.0 ! ! D51 D(11,9,21,22) 73.1953 -DE/DX = 0.0 ! ! D52 D(9,21,22,23) -109.2043 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-NODE217\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,0.0953921971,1.7480019778,1.0682530604\C,0.9024389 688,1.7863983795,0.3402284914\H,0.5682022969,2.4003935999,-0.494143357 6\H,1.7710123087,2.2576279724,0.7990727367\C,1.2659744358,0.4022958276 ,-0.1618352263\C,0.1185325936,-0.3550513224,-0.8253634293\H,0.47100312 56,-1.3643969348,-1.035482905\H,-0.0928562575,0.1137937527,-1.78888548 18\C,-1.1812164306,-0.4441947826,-0.0346095617\H,-0.9736699458,-0.4577 804768,1.0381542885\C,-2.0037576624,-1.6613648503,-0.4144973939\H,-1.4 735306851,-2.5714888933,-0.1349009905\H,-2.184815668,-1.6810923997,-1. 4904171708\H,-2.9600053493,-1.6586318251,0.1067783517\C,2.4866657026,0 .4292168032,-1.0654570903\H,2.2616436459,1.0057094254,-1.9622973945\H, 2.7710058499,-0.5793675852,-1.3598815454\H,3.3279506717,0.8979281244,- 0.5562270824\O,1.6363006488,-0.3145353864,1.0846774152\O,1.9855719055, -1.5481944609,0.8874672158\O,-1.8737727749,0.7701173524,-0.3325688068\ O,-2.9215348094,0.9339683268,0.6171052074\H,-3.7016747678,0.7752003754 ,0.0769626689\\Version=EM64L-G09RevD.01\State=2-A\HF=-537.1866613\S2=0 .754662\S2-1=0.\S2A=0.750014\RMSD=2.961e-09\RMSF=5.595e-06\ZeroPoint=0 .1936218\Thermal=0.2059079\Dipole=-0.5096372,0.1781201,-0.933266\Dipol eDeriv=0.0100916,0.0156435,0.0936064,0.0027737,0.050428,0.0179188,0.10 39001,-0.0083687,0.0023547,0.0107079,0.043261,0.0299965,0.0344761,-0.0 619471,-0.0035498,0.0215287,-0.030576,-0.0098664,0.0759218,0.037394,-0 .0377756,0.0304153,0.0153073,0.0399546,-0.0383523,0.0764373,-0.0367009 ,-0.078204,-0.0959625,-0.0709052,-0.0549524,0.0185042,-0.0359711,-0.05 735,-0.056706,0.050941,0.471202,-0.061817,0.0205401,-0.0237435,0.48683 25,-0.100373,0.0987736,-0.1552527,0.4014728,-0.0317326,-0.0036272,0.01 90802,0.0065441,-0.1106815,-0.0248851,0.0285026,0.0042888,0.0373543,0. 012256,0.0276151,0.0271862,0.0048469,-0.0552793,-0.0605083,0.0196439,- 0.0217551,0.0721441,0.0333518,0.0069555,-0.0454715,-0.0205448,0.063776 ,0.0803085,-0.0229962,0.0677206,-0.0519373,0.4604419,-0.0539789,0.0226 314,-0.1600778,0.6739517,0.0531897,0.0555575,-0.0256375,0.1884886,0.03 01585,-0.0109623,-0.0189497,0.0255025,-0.0175885,-0.0527852,-0.0611959 ,0.0134273,-0.0893589,-0.0623078,-0.1013976,-0.0053244,-0.0100118,-0.1 068625,-0.0313297,-0.013503,-0.0304665,0.1100442,0.0270868,0.0969583,- 0.034889,0.0612554,-0.0520548,0.015299,-0.0288341,0.0325629,0.0557301, 0.0555691,-0.0190453,-0.0067866,-0.0134965,0.0480559,0.0355994,-0.0502 547,-0.0296241,-0.1262805,-0.1160565,-0.0474408,0.0554428,-0.0083884,0 .0716554,-0.0165831,0.0809153,0.0000154,0.0257476,-0.0904826,0.0327849 ,0.0801841,0.0219177,-0.0103904,0.0065593,0.0159602,0.0113902,-0.00097 97,0.0601805,0.0227091,-0.0508834,0.0156424,0.0316994,0.0833356,-0.024 1293,0.0915387,-0.0472178,0.0501679,0.0080733,0.026096,0.0517585,-0.05 79202,-0.0729567,0.0202386,-0.028849,0.0564161,-0.0727558,-0.0629067,- 0.02206,-0.079237,0.0375949,-0.0338558,-0.0747459,-0.0552433,0.0182741 ,-0.2509304,0.0717805,-0.01571,0.0827732,-0.4370563,-0.0088384,-0.0154 166,0.0265791,-0.2584019,-0.189554,-0.0309529,-0.0405854,-0.0412129,-0 .0294474,0.1259239,-0.0492729,0.0895935,-0.1999615,-0.2077382,0.015787 6,-0.0991449,0.0376786,-0.5237827,-0.0345068,-0.1246645,0.0764944,-0.2 273167,-0.4446981,0.1497783,0.1037943,0.0938795,-0.3529642,0.0516859,0 .1269723,0.008976,-0.1383261,0.2473245,-0.04065,-0.0300722,-0.0577991, 0.3181695,-0.0336315,-0.0112775,-0.0565455,0.16738\Polar=103.9622962,- 1.6073705,96.0234636,-2.9161902,0.0962046,83.2560323\PG=C01 [X(C6H13O4 )]\NImag=0\\0.21441263,0.01092187,0.05396275,-0.14972109,-0.00610394,0 .18099641,-0.19882450,-0.01174250,0.13583611,0.59305527,-0.00976376,-0 .04984497,0.00588399,0.01932426,0.50048875,0.13786385,0.00849272,-0.16 960410,0.00552110,-0.03204300,0.58152982,0.00806716,-0.01458478,0.0182 9471,-0.07051727,0.04787927,-0.06504679,0.07300969,0.00000268,-0.00086 293,0.00013964,0.04686696,-0.13300599,0.11568766,-0.05291180,0.1446144 2,-0.00787296,0.01155479,-0.01552101,-0.06499807,0.11882186,-0.2086967 8,0.07052991,-0.12737671,0.22423396,-0.01673705,-0.00912993,-0.0112967 5,-0.22194533,-0.09241812,-0.09010390,-0.00700497,-0.00374065,-0.00205 506,0.23811006,-0.00058294,-0.00125548,-0.00006747,-0.08963336,-0.0954 7366,-0.04669594,0.01572648,0.00912648,0.00673042,0.09883636,0.1046872 5,0.01703080,0.01016520,0.01077067,-0.08852973,-0.04788458,-0.09534918 ,-0.01865925,-0.01204098,-0.00929038,0.09797995,0.05533797,0.09915000, -0.00624888,0.02499561,0.00673645,-0.08861307,0.02410009,0.01486141,-0 .00397180,0.00787152,0.00381107,0.00607150,-0.02663504,-0.00942629,0.4 8418579,0.00038020,0.00276777,0.00203753,0.01959104,-0.17105870,-0.048 83315,0.00282156,-0.01409850,-0.00603514,0.00391485,-0.01525511,-0.003 94405,0.00833871,0.50545367,0.00389567,-0.02161657,-0.00827653,0.00996 499,-0.03912385,-0.09502696,-0.00636525,0.02577853,0.00792894,0.004315 70,-0.01413552,-0.00647161,-0.03722671,0.08290792,0.43677018,0.0000751 3,0.00012416,0.00055190,0.00900713,-0.00011442,0.00295252,0.00019914,- 0.00027586,-0.00024502,-0.00006913,0.00337601,0.00171850,-0.13422017,- 0.03555002,-0.02467754,0.49623425,0.00005750,0.00109623,0.00021618,-0. 02512132,-0.01687967,-0.01554490,-0.00044747,0.00098741,0.00014160,0.0 0174819,-0.00494842,-0.00223138,-0.04011104,-0.11006300,-0.02663388,-0 .04708081,0.58401342,-0.00041022,0.00034720,-0.00027146,-0.00714985,-0 .00808214,-0.00385299,0.00010333,0.00068511,0.00031720,0.00049988,-0.0 0071635,0.00002613,-0.02846973,-0.02369888,-0.09047467,0.00650636,-0.0 2493498,0.54531081,-0.00002274,0.00006168,-0.00008029,-0.00424244,-0.0 0131177,-0.00243898,-0.00009150,0.00021817,0.00012699,0.00037741,-0.00 138727,-0.00070178,0.00687497,-0.02508777,-0.00396046,-0.07506968,0.07 993567,0.01832152,0.08882950,0.00004159,0.00007103,0.00000474,-0.00336 233,-0.00010750,-0.00106124,0.00000442,0.00036961,0.00012888,0.0002682 3,-0.00089278,-0.00048908,0.00455017,-0.01826280,-0.00469924,0.0803733 0,-0.27752964,-0.04793067,-0.08326491,0.30348104,0.00005391,0.00020078 ,0.00014960,-0.00293566,-0.00047618,-0.00114434,0.00005324,-0.00009470 ,0.00013809,0.00011745,-0.00100420,-0.00008030,0.00368395,-0.01734897, -0.00495275,0.01814561,-0.04526760,-0.05534295,-0.01961607,0.05172321, 0.05796104,-0.00002345,-0.00005227,0.00003487,0.00055164,0.00044097,0. 00046770,0.00016588,-0.00035020,0.00004149,-0.00002500,0.00004412,0.00 016768,-0.00396506,0.01247697,-0.01832668,-0.05800091,0.01967181,-0.04 547261,-0.00261585,0.00359978,-0.00894437,0.06562054,-0.00001520,-0.00 005160,-0.00007889,0.00045565,0.00040420,0.00002982,-0.00009906,-0.000 35950,-0.00006699,0.00007272,0.00012759,0.00023607,-0.00415829,0.00657 835,-0.01509620,0.02095967,-0.09518637,0.10240289,0.00496009,-0.011469 84,0.02716048,-0.02174978,0.10150612,-0.00004566,0.00009025,0.00005487 ,0.00032808,0.00040118,0.00016181,0.00001667,-0.00062800,0.00003585,0. 00005619,-0.00011183,0.00026810,-0.00255812,0.00798084,-0.01397518,-0. 04668253,0.10037256,-0.24849536,0.00121545,-0.00292166,0.00675483,0.04 826055,-0.11091812,0.27219271,0.00014520,-0.00080144,0.00026411,0.0004 6912,0.00028816,0.00023795,0.00031170,0.00002758,-0.00025721,-0.000122 53,0.00075952,0.00015573,-0.02413124,-0.00437278,0.00932890,-0.1506834 2,-0.01089902,0.04879122,-0.00900822,-0.00138605,0.00606283,0.00541114 ,0.00144105,-0.00186002,0.48809733,-0.00086184,-0.00047561,-0.00153462 ,-0.00029791,0.00029965,0.00144209,-0.00072530,-0.00062111,0.00044002, 0.00083853,-0.00008220,-0.00022432,-0.01391824,-0.00083902,0.01254980, -0.00926419,-0.08046554,0.00299346,0.02496623,0.00169827,-0.01745063,- 0.01300257,-0.00068619,0.00713030,0.03313091,0.45883235,-0.00030852,-0 .00156564,-0.00005493,-0.00061882,0.00043865,0.00022636,0.00026107,0.0 0022444,-0.00038643,0.00006415,-0.00022294,-0.00023234,-0.00995098,0.0 0356111,0.01461581,0.04373390,0.00859018,-0.11835111,0.00201537,0.0007 2949,-0.00279214,0.02777590,0.00022149,-0.01932514,0.00485824,-0.00325 154,0.62760707,0.00005980,-0.00048810,-0.00016420,-0.00033574,-0.00016 622,-0.00000695,-0.00000303,0.00017780,0.00001436,0.00010214,-0.000015 04,-0.00011650,0.00088388,-0.00043720,0.00096048,0.00503237,-0.0028390 4,0.02816325,0.00004104,0.00024613,-0.00010815,-0.00441646,0.00011804, 0.00314165,-0.05766726,-0.00490172,-0.04130743,0.06766515,-0.00028420, -0.00099447,-0.00009061,-0.00031234,-0.00001478,0.00049683,0.00013356, 0.00006564,-0.00009747,0.00011671,0.00012819,-0.00015766,-0.00020523,0 .00029530,0.00051997,-0.00115982,0.00135366,0.00166248,-0.00033725,-0. 00007459,0.00029625,0.00014753,0.00000845,0.00024997,-0.00172790,-0.04 838224,-0.00963167,0.00031676,0.06450985,-0.00003149,0.00041210,0.0000 7002,0.00019498,0.00000734,0.00020745,-0.00015715,-0.00018552,0.000157 95,-0.00005044,0.00006199,0.00010229,-0.00064897,-0.00012999,-0.001184 19,-0.00044155,0.00078883,-0.01434779,0.00042225,0.00000180,-0.0004808 3,0.00173263,-0.00052477,-0.00057234,-0.04569699,-0.00246011,-0.298438 06,0.05076215,-0.00182960,0.32277212,-0.00001940,0.00000711,-0.0001338 7,-0.00009110,0.00033186,0.00009717,-0.00009145,-0.00005882,0.00004480 ,0.00006445,-0.00016708,-0.00009157,-0.00201194,-0.00061504,0.00452801 ,-0.02246301,-0.02333516,-0.00770419,0.00009498,-0.00181405,-0.0006975 3,0.00075923,0.00003066,0.00013596,-0.12239975,-0.05853373,-0.01982485 ,-0.00284445,-0.00649559,-0.00109142,0.55879537,0.00010591,-0.00012483 ,0.00012046,0.00010113,-0.00007689,0.00001271,0.00013600,0.00006489,-0 .00012512,-0.00007499,0.00010433,0.00000747,0.00090460,0.00052514,-0.0 0067921,-0.00686746,-0.00113312,0.00136449,0.00099760,0.00036875,-0.00 058807,0.00094486,-0.00030874,-0.00055772,-0.05283592,-0.13881870,-0.0 2777837,-0.00309073,-0.00040602,-0.00115239,-0.04482207,0.51551997,-0. 00012405,0.00038245,0.00010572,0.00029549,-0.00030678,-0.00008043,-0.0 0015861,-0.00006454,0.00011750,-0.00004171,0.00008344,0.00014600,0.002 32581,0.00027098,-0.00339697,0.01127714,0.01372813,0.00549206,0.000005 95,0.00076445,0.00132382,0.00056794,0.00066486,0.00015389,-0.02181670, -0.03063310,-0.09713527,-0.01924956,-0.02759839,-0.00710764,-0.0157294 9,-0.02250302,0.57512286,0.00000605,-0.00002174,0.00001456,0.00005470, 0.00001106,-0.00000356,0.00001673,0.00001261,-0.00000855,-0.00000206,0 .00002644,0.00001139,0.00005303,0.00010017,-0.00009554,0.00055775,-0.0 0019059,0.00048555,-0.00050754,-0.00045889,0.00030081,-0.00002739,-0.0 0012871,-0.00013487,0.00860301,-0.01349912,0.00597156,0.00068921,0.000 77810,-0.00007097,-0.11192755,0.11150515,-0.03547483,0.11909474,0.0000 5135,-0.00000243,0.00010560,0.00009997,0.00001299,-0.00000608,0.000057 32,0.00004253,-0.00004629,-0.00006941,0.00004782,0.00003565,-0.0002010 6,0.00012250,-0.00001338,0.00112253,0.00024926,-0.00037464,-0.00075790 ,0.00034645,0.00050605,0.00011767,0.00021571,-0.00013133,0.01626793,-0 .01782428,0.00883536,0.00007895,0.00077584,-0.00067031,0.10839461,-0.2 3351745,0.05715834,-0.11914649,0.25393594,0.00002370,-0.00001531,0.000 00162,-0.00008784,-0.00000113,-0.00004227,0.00001108,0.00001300,-0.000 00769,0.00000315,-0.00002478,-0.00001003,0.00009600,-0.00021000,0.0000 3676,-0.00006004,0.00052124,-0.00012268,0.00052367,0.00019873,-0.00005 281,0.00002378,-0.00002043,0.00014740,0.00529572,-0.00614687,0.0008256 3,0.00034045,0.00035797,0.00001995,-0.03534302,0.05819620,-0.06489581, 0.03781705,-0.06276910,0.06594984,-0.00003260,0.00009365,0.00006227,0. 00013804,-0.00003499,0.00001664,-0.00002103,-0.00003165,0.00001759,-0. 00003108,0.00003850,0.00005151,0.00000554,0.00013356,-0.00015334,0.001 13179,0.00034674,-0.00079125,-0.00024840,0.00039072,-0.00007079,-0.000 08549,-0.00034504,0.00015967,-0.00499978,0.00100662,-0.02095294,-0.001 38274,-0.00364088,-0.00042057,-0.05532432,-0.00101377,-0.03984439,-0.0 0300525,-0.00153424,-0.01537865,0.05625907,-0.00004791,0.00009716,0.00 003701,0.00005563,-0.00004280,-0.00004919,-0.00004513,-0.00003061,0.00 003681,-0.00001730,-0.00000715,0.00004156,0.00022567,-0.00011415,-0.00 016077,0.00137311,0.00097654,-0.00041354,0.00004308,0.00011995,0.00025 848,-0.00014870,-0.00014482,0.00044754,-0.00593047,-0.00130558,-0.0297 1958,-0.00310074,-0.00414379,-0.00098154,0.00015070,-0.04732320,-0.000 94158,0.00292062,0.00164866,0.02714582,0.00354610,0.04885589,0.0000072 5,0.00006851,0.00001521,0.00011237,0.00004876,0.00002240,-0.00001683,- 0.00001430,0.00001954,-0.00000975,0.00001935,0.00000040,-0.00003559,0. 00005016,0.00002996,0.00091964,0.00011884,0.00102269,-0.00039579,-0.00 006449,-0.00002424,-0.00062913,-0.00020942,0.00027427,-0.00220647,0.00 061773,-0.00986665,-0.00090342,-0.00139998,0.00108349,-0.04095591,-0.0 0207506,-0.30530599,-0.00021215,-0.00061724,-0.00642549,0.04689690,0.0 0405399,0.33109912,0.00000331,0.00000283,-0.00001998,-0.00013445,0.000 03848,-0.00002458,-0.00000894,0.00000726,0.00001183,0.00000476,-0.0000 7889,-0.00004785,-0.00008775,-0.00004814,0.00132809,-0.00131603,-0.002 88525,-0.00184248,0.00045649,-0.00028108,-0.00036021,-0.00023782,-0.00 021120,0.00014666,-0.01619448,0.00214864,0.00915992,0.00025257,0.00008 056,-0.00026169,-0.25390042,0.00128996,0.11292484,-0.01291740,-0.00084 054,0.00729465,0.00678179,-0.00003551,-0.00351117,0.27621140,-0.000011 03,-0.00000357,-0.00004826,0.00000908,0.00011205,0.00005850,-0.0000259 0,-0.00001591,0.00001814,0.00002217,-0.00004142,-0.00002717,-0.0008356 3,0.00015710,0.00133822,-0.00201811,-0.00426404,-0.00264005,-0.0000659 4,0.00014219,-0.00009687,0.00001906,0.00007050,0.00007226,-0.02507873, 0.00053425,0.01481573,0.00092212,0.00080238,0.00003876,0.00343195,-0.0 4680225,-0.00147738,0.02359248,0.00081398,-0.01436194,-0.00031301,-0.0 0130227,0.00030025,-0.00126968,0.04972769,0.00000321,-0.00000860,0.000 00491,0.00003129,0.00003315,0.00002855,0.00000302,0.00000006,-0.000008 14,-0.00000142,0.00001671,-0.00000028,-0.00029813,-0.00014386,0.000362 92,-0.00024624,-0.00170041,0.00069486,-0.00016726,0.00001103,-0.000192 67,-0.00045328,-0.00036232,0.00015229,-0.00907091,0.00163946,0.0043618 1,-0.00001687,0.00071076,0.00044471,0.11463812,-0.00141956,-0.11210219 ,-0.00851574,-0.00069534,0.00383810,0.02823741,-0.00077778,-0.01326337 ,-0.12457811,0.00236480,0.11603067,0.00032035,0.00062647,-0.00009765,- 0.01001681,0.00353667,0.00883767,-0.00009467,-0.00044106,0.00001436,0. 00110745,-0.00143200,-0.00094500,-0.15806239,0.00054983,0.05422751,-0. 02987392,-0.00330815,0.01532373,0.00129978,0.00080074,0.00073092,0.000 23828,0.00026571,0.00106264,-0.00136142,-0.00245766,-0.00305232,0.0001 9865,0.00007770,0.00001102,-0.00092512,0.00030661,0.00068607,0.0000222 6,-0.00006253,-0.00000069,-0.00000456,-0.00000737,-0.00004046,-0.00024 821,-0.00034197,-0.00008508,0.52064320,0.00187616,-0.00605339,-0.00247 662,0.02737215,-0.00011120,-0.02319891,-0.00025340,0.00082004,0.000134 83,0.00065266,0.00107888,0.00029348,0.00159129,-0.08050847,-0.00588761 ,-0.01701625,-0.00026294,0.00804573,-0.00088524,0.00032198,0.00103699, 0.00034098,0.00035872,0.00070213,-0.00139134,-0.00174557,-0.00204342,0 .00011892,-0.00012000,0.00011052,-0.00055974,0.00015593,0.00045565,0.0 0002673,0.00002044,0.00003583,0.00000987,0.00004199,-0.00002371,-0.000 17690,-0.00023710,-0.00003436,-0.00244760,0.59323493,0.00017178,-0.000 85053,-0.00002592,0.01173751,-0.00505723,-0.00756993,-0.00030495,0.000 64904,0.00005423,0.00058432,0.00076095,-0.00000972,0.05175096,-0.00224 392,-0.10603741,-0.00870351,-0.00016156,0.01214772,-0.00030823,-0.0000 9652,-0.00002480,-0.00007159,0.00012087,0.00030812,-0.00241547,-0.0025 7564,-0.00207622,0.00002734,0.00005559,0.00001811,-0.00099119,0.000329 90,0.00070497,0.00003159,-0.00003297,-0.00000627,0.00002324,0.00000254 ,-0.00004567,-0.00029596,-0.00035605,-0.00006955,0.05475077,0.00475309 ,0.54703842,0.00001649,-0.00020767,-0.00026264,0.00081328,-0.00016327, -0.00044206,-0.00016342,0.00038093,0.00019718,-0.00003459,0.00015095,- 0.00004233,0.00609875,-0.01450938,0.01988283,0.00050275,-0.00016976,-0 .00031340,-0.00005815,0.00000444,0.00006275,-0.00092812,-0.00034252,0. 00004616,0.00010030,0.00022451,-0.00004571,0.00007874,-0.00002350,-0.0 0002258,0.00007816,-0.00004021,-0.00005351,0.00000086,0.00001620,0.000 00109,-0.00000948,-0.00000234,0.00000330,0.00003145,0.00002982,0.00000 753,-0.05957142,0.03109903,-0.04792697,0.06299119,-0.00017848,0.000027 54,0.00002282,0.00015290,-0.00010125,-0.00022239,0.00034199,0.00015109 ,-0.00027436,-0.00007666,0.00001662,-0.00009854,0.00120402,-0.00181005 ,-0.00094923,0.00017647,-0.00011780,0.00018696,0.00003972,0.00001653,0 .00018807,-0.00063232,0.00013807,-0.00016161,-0.00018192,0.00006316,-0 .00021780,0.00012936,0.00000411,-0.00007829,-0.00000253,-0.00001257,0. 00001371,0.00000288,0.00000648,0.00000337,-0.00002165,-0.00000464,-0.0 0001222,0.00000213,0.00000189,-0.00000615,0.02959044,-0.12212544,0.118 28283,-0.03340737,0.12898019,0.00007634,-0.00010695,0.00038629,-0.0008 6759,0.00015996,0.00053097,0.00056389,-0.00062061,0.00006148,0.0000893 8,0.00004967,-0.00008786,-0.00683000,0.01046897,-0.01592389,-0.0010460 4,-0.00019817,0.00016780,-0.00000839,-0.00013949,-0.00001291,0.0002188 9,0.00000692,0.00070677,0.00021059,-0.00017447,0.00009755,-0.00013280, 0.00000241,0.00008541,-0.00003254,0.00001349,0.00003425,-0.00000904,-0 .00002647,-0.00000216,0.00000878,0.00000445,0.00000320,-0.00000991,-0. 00000928,-0.00001431,-0.04569447,0.11757967,-0.22854925,0.04963294,-0. 12954326,0.24757896,-0.00004398,0.00158576,0.00080034,-0.00409874,-0.0 0159785,0.00345636,0.00010811,-0.00032590,-0.00013688,0.00015683,0.000 08978,0.00018294,-0.00749802,0.02680403,0.00605431,0.00116985,0.001306 27,-0.00000477,-0.00083077,-0.00078395,0.00007765,-0.00007403,0.000076 91,-0.00004620,0.00000991,-0.00012629,0.00017739,0.00006964,0.00003345 ,-0.00007488,0.00001541,-0.00003151,-0.00004653,-0.00001073,-0.0000246 0,0.00002097,-0.00003085,-0.00000167,-0.00000754,0.00003073,0.00001095 ,-0.00000764,-0.06639556,0.06203489,0.01787032,-0.00268565,0.00534396, 0.00204753,0.07124610,-0.00004715,0.00002468,0.00008719,0.00032490,0.0 0071466,-0.00004626,-0.00021004,0.00013320,0.00006598,-0.00003885,0.00 016094,0.00023867,-0.00100580,0.00061913,-0.00017222,-0.00051634,0.000 58240,0.00018898,0.00001517,0.00033701,0.00014079,0.00011519,-0.000089 08,-0.00013353,0.00011482,0.00016807,-0.00007906,-0.00002749,-0.000004 61,0.00003476,0.00002813,-0.00000370,-0.00002210,-0.00000306,0.0000043 3,-0.00000545,0.00001181,-0.00000140,0.00001187,0.00000755,0.00000660, 0.00000593,0.06469113,-0.28271054,-0.06905454,0.00305557,-0.01357510,- 0.00509706,-0.07029092,0.30484722,0.00059550,-0.00122403,-0.00005516,0 .00327616,0.00115176,-0.00267658,0.00012096,-0.00016744,0.00021650,0.0 0003386,0.00041543,0.00023510,0.00507122,-0.01993217,-0.00686357,-0.00 130308,-0.00013607,0.00027558,0.00019670,0.00033036,0.00054388,-0.0000 6607,0.00017137,-0.00002360,-0.00001669,0.00004972,-0.00021794,0.00004 346,-0.00003492,-0.00001310,0.00002052,-0.00001371,0.00002429,0.000005 27,0.00002016,0.00000423,-0.00000808,0.00000712,-0.00000805,-0.0000044 1,-0.00000028,-0.00000559,0.01718370,-0.06654755,-0.06585822,-0.006835 46,0.02540926,0.00895665,-0.02227964,0.07443426,0.06858535,0.00051111, 0.00007273,0.00017327,0.00068793,-0.00096446,-0.00125856,0.00000860,-0 .00003336,0.00007217,0.00011421,0.00097035,0.00076014,-0.02171828,-0.0 1171813,-0.01424982,-0.00358936,0.00076824,0.00458964,0.00011147,0.000 00361,0.00004658,0.00033228,0.00023472,0.00018753,-0.00023445,-0.00126 412,-0.00126729,-0.00000115,0.00000684,0.00005318,-0.00048559,0.000175 38,0.00037270,0.00002348,0.00000340,0.00000102,0.00002332,0.00001397,- 0.00002113,-0.00014835,-0.00017251,-0.00003665,-0.20512831,-0.08819235 ,-0.09672975,-0.00420598,-0.00214667,-0.00178985,0.00771318,0.00376959 ,0.00492120,0.22445943,-0.00005509,-0.00006568,0.00007954,0.00104562,0 .00029392,0.00044812,0.00013412,-0.00001897,0.00002839,0.00028174,0.00 015064,-0.00036545,-0.00096626,-0.00221233,0.00052032,-0.00033000,0.00 032671,0.00059604,0.00029367,0.00040838,0.00006494,0.00004273,-0.00003 595,-0.00027858,0.00003873,0.00042968,-0.00039770,-0.00000927,0.000016 68,0.00002992,0.00000775,-0.00000487,0.00002823,0.00000046,-0.00000489 ,-0.00001469,0.00001449,-0.00000128,0.00000515,-0.00000788,-0.00000254 ,0.00001062,-0.08904168,-0.09846070,-0.05632629,0.01460003,0.00810550, 0.00775436,-0.02377063,-0.01064016,-0.01393693,0.09778831,0.10172694,- 0.00009445,0.00016377,0.00003753,0.00005301,0.00091146,0.00081117,-0.0 0007625,-0.00011441,-0.00002584,-0.00005299,-0.00026356,-0.00007476,0. 01706804,0.00934522,0.00853981,0.00250473,-0.00012729,-0.00259405,0.00 003635,0.00004009,-0.00017669,0.00023914,-0.00017767,0.00021022,0.0008 9070,0.00056262,0.00083519,-0.00011752,-0.00000891,0.00007041,0.000241 34,-0.00007808,-0.00016122,-0.00000673,0.00001186,-0.00000488,0.000011 26,-0.00000193,0.00001168,0.00006046,0.00008753,0.00001577,-0.10001571 ,-0.05661579,-0.10902082,-0.01946613,-0.01293376,-0.01140320,-0.005780 80,-0.00202464,-0.00436034,0.10484228,0.06158076,0.11529196,0.00039978 ,-0.00052441,-0.00072393,-0.00372243,0.01083531,-0.00947037,-0.0000834 6,0.00148568,0.00055604,0.00031451,-0.00049487,0.00015665,-0.04251360, -0.00143066,-0.00808643,-0.01159687,0.01404509,-0.02825248,0.00156313, 0.00057739,0.00058629,-0.00444278,-0.00275357,-0.00241961,0.00020630,0 .00077829,0.00070101,-0.00085023,-0.00008836,-0.00126694,0.00022949,0. 00017688,-0.00062149,-0.00009329,-0.00015442,0.00006589,-0.00006291,-0 .00016166,-0.00006385,0.00006815,0.00002522,0.00006752,0.00719296,-0.0 1270452,0.01746442,-0.00314594,0.00017250,0.00337515,0.00081088,0.0013 7992,-0.00053915,0.00130875,-0.00010291,-0.00011193,0.08813829,-0.0006 4462,0.00184381,0.00096465,0.01441964,-0.03352936,0.03288735,0.0011921 2,-0.00553534,-0.00181824,-0.00000860,0.00170016,0.00101663,-0.0009429 3,-0.05028163,-0.00741941,0.00315770,0.00692360,-0.00231598,0.00130433 ,-0.00152391,-0.00007294,-0.00079888,-0.00155121,-0.00139047,-0.000604 31,-0.00007391,-0.00002872,-0.00041539,0.00013564,0.00007837,0.0000444 6,-0.00009547,0.00011322,0.00005532,0.00007003,-0.00001231,0.00006387, 0.00008828,0.00001917,0.00001613,0.00001429,0.00001393,-0.00130607,-0. 00662916,0.01424558,-0.00131127,-0.00027887,0.00114182,0.00057548,-0.0 0043127,-0.00060530,0.00124906,0.00057155,-0.00064899,-0.12905358,0.50 192807,0.00037200,-0.00031164,0.00063837,0.00037874,0.00115754,0.00760 343,0.00102797,-0.00328116,-0.00041093,0.00005551,-0.00042537,0.000521 61,-0.00390639,-0.02464889,-0.13457750,-0.01534223,0.01294070,-0.03443 695,0.00092193,0.00082770,0.00083230,-0.00482062,-0.00349060,-0.001289 77,0.00178002,0.00048207,-0.00028987,-0.00076680,-0.00007535,0.0010721 5,0.00010681,-0.00006552,0.00018506,0.00000376,-0.00005368,-0.00002446 ,0.00017016,0.00013657,0.00012076,-0.00004323,-0.00000393,0.00004089,- 0.00366289,0.02202137,-0.03990527,0.00613315,-0.00033079,-0.00322472,- 0.00144566,-0.00049099,0.00121503,-0.00093104,-0.00024870,0.00208197,0 .01201015,0.05451601,0.27696464,0.00010385,-0.00030924,-0.00013913,-0. 00012286,0.00128202,-0.00363930,0.00027686,0.00097897,0.00054128,0.000 19657,0.00027929,0.00027344,-0.01259537,0.01737880,-0.00134186,0.00011 044,0.00038026,-0.00203150,-0.00117150,0.00151662,0.00005834,0.0003716 6,0.00064206,0.00059656,0.00020957,0.00010582,-0.00054387,-0.00042289, 0.00006682,0.00017109,0.00008289,-0.00010917,0.00015600,0.00018493,0.0 0014085,0.00001818,0.00003494,0.00008748,0.00001909,-0.00006265,0.0000 2717,0.00000339,0.00077711,-0.00127539,0.00337231,0.00008870,-0.000478 93,0.00013491,0.00014050,-0.00131403,-0.00030318,0.00032198,0.00024511 ,-0.00022544,-0.03323697,0.11277443,0.00773822,0.04488709,-0.00000603, 0.00034613,-0.00044128,0.00209305,-0.00142740,0.00953179,0.00040133,-0 .00218171,-0.00161312,-0.00030409,0.00023731,-0.00023262,0.01576925,-0 .05026995,0.01296017,-0.00241738,0.00118002,-0.00351136,-0.00001210,0. 00135823,0.00030168,-0.00114904,0.00047014,-0.00058260,0.00060719,-0.0 0032175,0.00092793,0.00057361,-0.00022026,-0.00058279,0.00013126,0.000 06304,-0.00027296,0.00003641,0.00004055,0.00005208,-0.00007814,-0.0000 9552,-0.00007737,0.00002375,0.00003467,0.00000344,0.00045450,0.0025546 3,-0.00242540,0.00055521,0.00053638,-0.00115772,-0.00072939,-0.0002320 5,0.00046888,-0.00070305,-0.00061693,0.00024999,0.11753856,-0.41360738 ,-0.05847728,-0.13249290,0.46153623,-0.00034949,-0.00001369,-0.0000078 2,-0.00211348,0.00415270,-0.00572248,-0.00035616,0.00166024,0.00099954 ,0.00024857,0.00016427,-0.00014670,-0.00578537,0.03119090,0.02034267,- 0.00228756,0.00021399,-0.00063895,-0.00063811,0.00233269,-0.00035309,0 .00004160,0.00107495,0.00056048,0.00028060,0.00053821,-0.00083074,-0.0 0000150,-0.00002114,0.00008166,-0.00008221,0.00010025,0.00006817,0.000 01549,-0.00002905,-0.00004721,0.00005001,-0.00001961,0.00002375,-0.000 07132,-0.00003523,0.00000161,0.00056073,0.00132124,-0.00127137,-0.0005 2199,0.00075627,0.00058290,-0.00067266,0.00183770,-0.00005427,0.000099 51,0.00030679,-0.00003140,0.01716563,-0.09089082,-0.07765718,-0.005191 45,0.04536360,0.06373803,-0.00191655,-0.00048276,0.00026289,-0.0020554 6,-0.00142692,-0.00212101,-0.00009849,-0.00002537,-0.00036037,-0.00066 963,0.00018668,0.00032667,0.00068845,0.00046515,-0.00118484,-0.0265289 2,0.02638730,0.00148243,-0.00277793,-0.00031141,0.00137461,0.00055678, 0.00067402,-0.00076309,-0.07978014,0.05629637,-0.02572851,-0.00952360, 0.01590113,-0.00380919,0.01063518,-0.00615733,0.00515240,-0.00150702,- 0.00315079,-0.00026537,0.00114498,0.00090531,0.00105012,-0.00002586,0. 00062400,0.00079931,0.00013421,0.00011640,0.00030024,-0.00003299,-0.00 004908,0.00005899,0.00003587,-0.00002045,-0.00003864,0.00010908,-0.000 09003,-0.00004082,-0.00053378,0.00026868,0.00041011,0.00003713,-0.0003 5099,-0.00010821,0.31047949,-0.00091899,-0.00035330,0.00104548,-0.0015 6084,-0.00054903,-0.00156148,0.00030742,0.00021827,-0.00049894,-0.0007 7245,0.00023182,0.00035490,-0.00075149,-0.00096821,0.00051406,0.009716 51,-0.00108963,-0.00446839,-0.00126518,0.00026761,0.00132199,-0.000224 71,0.00008441,0.00046437,0.02204617,-0.17120678,0.06534596,0.01414064, -0.01542554,0.00805605,0.02428336,-0.04811039,0.01139703,-0.00599178,- 0.00784608,-0.00289132,0.00088363,0.00304419,-0.00034381,0.00050376,0. 00216439,0.00085156,-0.00023877,0.00015679,-0.00022415,0.00005308,-0.0 0001654,-0.00007704,-0.00007982,0.00005127,0.00009603,0.00002584,-0.00 001999,0.00009155,0.00044968,0.00020622,-0.00020938,0.00003257,0.00054 039,-0.00008716,-0.09930371,0.27870357,-0.00124674,-0.00001209,0.00061 083,-0.00058805,-0.00026774,-0.00123973,0.00023086,-0.00011155,0.00005 192,-0.00046164,-0.00001357,0.00042902,-0.00021718,-0.00011324,-0.0009 2215,0.01463532,-0.01916391,0.00133219,0.00380668,-0.00007471,-0.00243 383,0.00011922,-0.00140224,0.00064607,0.00289700,0.04080443,-0.0963572 3,-0.01885844,0.03685214,-0.00702636,0.00310512,-0.00337866,0.00642030 ,0.00020155,-0.00166517,0.00063323,0.00168573,0.00098371,0.00161742,0. 00052414,0.00057437,-0.00042632,0.00011036,0.00015775,0.00006107,-0.00 001290,-0.00002643,0.00001664,-0.00012480,0.00007430,0.00004977,0.0000 6951,0.00008809,-0.00002572,-0.00080318,0.00027415,0.00033844,0.000238 45,-0.00053198,0.00020854,-0.11308873,-0.06741932,0.23806357,-0.000219 63,-0.00011293,-0.00031426,-0.00007765,-0.00010421,0.00018427,0.000022 03,0.00018271,-0.00004038,-0.00002965,-0.00007381,-0.00024734,0.000786 27,0.00086741,0.00124996,-0.00051176,0.01067225,-0.00181664,-0.0028289 6,-0.00067145,0.00118530,0.00080642,-0.00013701,-0.00090355,-0.0321925 7,-0.00014718,0.02819161,0.00219014,-0.00298474,0.00024028,0.00173157, -0.00153340,-0.00057045,0.00053908,-0.00034149,-0.00032986,-0.00028206 ,0.00016646,0.00004598,0.00112539,0.00103564,-0.00020636,-0.00028253,- 0.00034093,-0.00036560,0.00004851,0.00002077,-0.00000266,0.00016034,-0 .00002982,-0.00006897,-0.00023945,-0.00012234,0.00004084,-0.00005786,0 .00000618,-0.00020979,-0.00023068,0.00002512,-0.00030259,-0.16967855,0 .03982671,0.11463030,0.53461888,-0.00007884,-0.00017283,0.00010388,0.0 0010885,-0.00011297,0.00021895,0.00020987,0.00013749,-0.00018901,-0.00 009078,0.00017906,-0.00002842,0.00026147,-0.00082524,-0.00059285,0.001 99677,-0.00447102,0.00088003,0.00117761,0.00058550,-0.00059578,0.00021 341,-0.00011813,-0.00013933,0.02555068,-0.00100469,-0.02828391,-0.0011 4281,0.00173818,-0.00080797,-0.00114779,-0.00071346,-0.00025000,0.0010 2296,0.00071884,-0.00025068,0.00053275,-0.00023994,-0.00038971,0.00212 104,-0.00035658,-0.00109344,0.00020675,0.00023785,0.00023973,0.0000075 5,-0.00000799,-0.00004438,-0.00010441,0.00003906,0.00004336,0.00013538 ,0.00004974,-0.00005361,0.00000617,0.00011071,0.00002760,0.00006984,0. 00010159,0.00006337,0.00440118,-0.03859507,0.00837286,0.02549379,0.059 58271,0.00002361,-0.00007508,0.00000172,0.00005329,0.00002608,-0.00009 027,-0.00004930,-0.00009593,-0.00002572,-0.00000789,0.00003588,0.00006 122,0.00013076,-0.00042835,-0.00036967,-0.00233718,0.00003321,0.001709 66,0.00030177,0.00041915,0.00055129,-0.00075703,0.00020218,0.00095699, 0.00011121,-0.00800499,0.00009312,-0.00193533,0.00002238,0.00289080,0. 00048090,0.00061108,-0.00028398,-0.00027334,0.00047165,0.00042698,-0.0 0001946,0.00004564,-0.00004639,-0.00044545,-0.00060884,-0.00003159,0.0 0004750,0.00012448,0.00008327,-0.00001890,-0.00001068,0.00001346,-0.00 003746,0.00000005,0.00001543,0.00005989,0.00001089,-0.00001655,0.00021 714,-0.00007685,0.00020413,0.00005431,0.00004384,0.00011660,0.09116136 ,-0.01292348,-0.15039538,0.11762142,0.08290692,0.36077202,-0.00003208, -0.00003410,-0.00007768,0.00002075,-0.00000216,0.00005942,-0.00003588, -0.00001820,-0.00000458,0.00005113,0.00001582,-0.00000776,-0.00001061, -0.00005318,-0.00006798,-0.00009742,0.00106829,-0.00000779,-0.00017509 ,-0.00004304,0.00019254,0.00002852,0.00000908,0.00005990,-0.00478832,- 0.00049606,0.00069111,0.00018424,-0.00039935,0.00045724,-0.00000263,-0 .00006752,-0.00003303,0.00015241,-0.00006730,-0.00007093,0.00000108,0. 00001068,-0.00004546,0.00031630,0.00038287,-0.00010713,0.00003068,0.00 000457,0.00002839,-0.00001343,-0.00000156,0.00000587,0.00000099,-0.000 00983,-0.00000517,0.00002609,0.00000335,0.00000063,0.00010785,-0.00004 177,0.00002010,0.00001871,0.00003387,0.00001994,-0.02869225,-0.0011616 5,-0.00685256,-0.33539727,-0.06095147,-0.20438184,0.36830622,0.0000588 3,0.00002398,-0.00000701,0.00000976,0.00000994,-0.00004400,-0.00004256 ,-0.00000049,0.00003969,-0.00001037,-0.00002088,-0.00000335,-0.0000813 5,0.00004820,0.00009096,0.00023441,-0.00127808,-0.00026638,0.00036233, -0.00003149,-0.00020378,-0.00006660,0.00003918,0.00004338,0.00493712,0 .00182772,-0.00046999,-0.00018857,-0.00004763,-0.00021716,0.00070973,0 .00064961,-0.00099063,-0.00065098,0.00012277,0.00019975,-0.00005895,-0 .00011552,-0.00008649,-0.00040702,-0.00155633,0.00058036,-0.00002167,- 0.00001767,-0.00003533,-0.00000005,0.00000268,0.00001317,0.00000544,-0 .00000067,0.00000068,-0.00002278,0.00000454,0.00000379,-0.00000176,-0. 00005482,0.00000373,-0.00002845,-0.00002636,0.00001956,0.00514262,-0.0 0148837,0.00599881,-0.07169774,-0.01686282,-0.06272923,0.06181863,0.01 877251,0.00008702,0.00002629,-0.00002685,0.00010598,0.00004821,-0.0000 2592,-0.00002619,-0.00004190,0.00004023,0.00003345,0.00000545,0.000042 60,-0.00018222,-0.00010302,-0.00017400,0.00042688,-0.00156533,0.000432 25,0.00042071,-0.00003522,-0.00019050,-0.00015000,0.00005575,0.0000967 5,0.00217562,0.00320636,-0.00230847,0.00023234,-0.00028103,0.00009376, -0.00072096,-0.00034155,0.00057061,-0.00005329,-0.00001359,-0.00024198 ,0.00024830,-0.00013572,-0.00035804,0.00006576,-0.00000327,0.00013694, 0.00004731,0.00005520,0.00005453,-0.00000236,0.00000223,-0.00000404,-0 .00002235,0.00000537,0.00001463,0.00003548,0.00001617,-0.00001024,-0.0 0000653,0.00000915,-0.00000212,0.00004015,0.00000305,0.00003726,0.0451 2965,0.00116550,0.00834769,-0.25801152,-0.06013758,-0.21663716,0.21012 675,0.05805948,0.21011205\\0.00000207,0.00000005,-0.00000049,0.0000020 2,-0.00000416,0.00000465,0.00000162,-0.00000171,0.00000245,-0.00000109 ,-0.00000099,-0.00000128,-0.00000939,0.00001566,-0.00002823,0.00000426 ,-0.00000455,0.00000628,-0.00000222,0.00000083,0.00000032,-0.00000086, -0.00000090,0.00000431,-0.00000632,0.00001093,-0.00000597,0.00000111,- 0.00000036,-0.00000359,-0.00000013,-0.00000442,-0.00000133,-0.00000254 ,0.00000104,0.00000048,-0.00000076,0.00000204,0.00000351,0.00000193,0. 00000022,-0.00000006,0.00000312,-0.00000420,0.00000444,-0.00000081,-0. 00000224,0.00000211,-0.00000052,0.00000077,-0.00000108,-0.00000098,-0. 00000190,-0.00000302,0.00000611,-0.00000745,0.00001237,-0.00000138,0.0 0000136,-0.00000521,0.00000228,-0.00000318,0.00000878,-0.00000395,0.00 000087,-0.00000673,0.00000641,0.00000230,0.00000727\\\@ I take a simple view of life: keep your eyes open and get on with it. -- Laurence Olivier Job cpu time: 5 days 14 hours 58 minutes 41.8 seconds. File lengths (MBytes): RWF= 1470 Int= 0 D2E= 0 Chk= 57 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 1 10:40:56 2017.