Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8242818/Gau-19465.inp" -scrdir="/scratch/8242818/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 19476. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 29-Nov-2017 ****************************************** %mem=36gb %nprocshared=12 Will use up to 12 processors via shared memory. %chk=23-mhp-avtz-16ooh-p47.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 -1.36145 1.07881 -1.93587 6 -1.50171 1.2974 -0.87184 1 -1.03238 2.26063 -0.65519 1 -2.57324 1.36777 -0.66332 6 -0.88237 0.21014 0.00132 6 0.57177 -0.12594 -0.44274 1 0.48712 -0.55636 -1.45119 6 1.33452 -1.10405 0.45427 1 0.6708 -1.95014 0.67056 1 1.55303 -0.61969 1.41214 6 2.63009 -1.61562 -0.18722 1 3.3153 -0.79375 -0.42373 1 2.42579 -2.15553 -1.12037 1 3.15085 -2.30362 0.48835 6 -1.07931 0.47809 1.4903 1 -0.53999 1.38525 1.77424 1 -0.71222 -0.35119 2.10199 1 -2.14374 0.61579 1.69944 8 -1.56554 -1.09072 -0.33711 8 -2.8485 -1.10714 -0.03328 8 1.31988 1.05861 -0.74716 8 1.56796 1.79743 0.49436 1 2.53184 1.91646 0.42394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0953 estimate D2E/DX2 ! ! R2 R(2,3) 1.0932 estimate D2E/DX2 ! ! R3 R(2,4) 1.0939 estimate D2E/DX2 ! ! R4 R(2,5) 1.5258 estimate D2E/DX2 ! ! R5 R(5,6) 1.5571 estimate D2E/DX2 ! ! R6 R(5,15) 1.5257 estimate D2E/DX2 ! ! R7 R(5,19) 1.5078 estimate D2E/DX2 ! ! R8 R(6,7) 1.0997 estimate D2E/DX2 ! ! R9 R(6,8) 1.5307 estimate D2E/DX2 ! ! R10 R(6,21) 1.4337 estimate D2E/DX2 ! ! R11 R(8,9) 1.0969 estimate D2E/DX2 ! ! R12 R(8,10) 1.0954 estimate D2E/DX2 ! ! R13 R(8,11) 1.5335 estimate D2E/DX2 ! ! R14 R(11,12) 1.0959 estimate D2E/DX2 ! ! R15 R(11,13) 1.0973 estimate D2E/DX2 ! ! R16 R(11,14) 1.0959 estimate D2E/DX2 ! ! R17 R(15,16) 1.0929 estimate D2E/DX2 ! ! R18 R(15,17) 1.0939 estimate D2E/DX2 ! ! R19 R(15,18) 1.0935 estimate D2E/DX2 ! ! R20 R(19,20) 1.3185 estimate D2E/DX2 ! ! R21 R(21,22) 1.4659 estimate D2E/DX2 ! ! R22 R(22,23) 0.9738 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.2651 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.8722 estimate D2E/DX2 ! ! A3 A(1,2,5) 111.2071 estimate D2E/DX2 ! ! A4 A(3,2,4) 109.0317 estimate D2E/DX2 ! ! A5 A(3,2,5) 109.8889 estimate D2E/DX2 ! ! A6 A(4,2,5) 109.5334 estimate D2E/DX2 ! ! A7 A(2,5,6) 111.6946 estimate D2E/DX2 ! ! A8 A(2,5,15) 112.3927 estimate D2E/DX2 ! ! A9 A(2,5,19) 107.603 estimate D2E/DX2 ! ! A10 A(6,5,15) 115.8982 estimate D2E/DX2 ! ! A11 A(6,5,19) 99.9569 estimate D2E/DX2 ! ! A12 A(15,5,19) 108.185 estimate D2E/DX2 ! ! A13 A(5,6,7) 105.9083 estimate D2E/DX2 ! ! A14 A(5,6,8) 115.8578 estimate D2E/DX2 ! ! A15 A(5,6,21) 111.6859 estimate D2E/DX2 ! ! A16 A(7,6,8) 109.0036 estimate D2E/DX2 ! ! A17 A(7,6,21) 99.7197 estimate D2E/DX2 ! ! A18 A(8,6,21) 113.1011 estimate D2E/DX2 ! ! A19 A(6,8,9) 107.8736 estimate D2E/DX2 ! ! A20 A(6,8,10) 109.2258 estimate D2E/DX2 ! ! A21 A(6,8,11) 112.8924 estimate D2E/DX2 ! ! A22 A(9,8,10) 106.8193 estimate D2E/DX2 ! ! A23 A(9,8,11) 109.6556 estimate D2E/DX2 ! ! A24 A(10,8,11) 110.1681 estimate D2E/DX2 ! ! A25 A(8,11,12) 111.6138 estimate D2E/DX2 ! ! A26 A(8,11,13) 111.2595 estimate D2E/DX2 ! ! A27 A(8,11,14) 110.6725 estimate D2E/DX2 ! ! A28 A(12,11,13) 107.5718 estimate D2E/DX2 ! ! A29 A(12,11,14) 107.8635 estimate D2E/DX2 ! ! A30 A(13,11,14) 107.6868 estimate D2E/DX2 ! ! A31 A(5,15,16) 109.6116 estimate D2E/DX2 ! ! A32 A(5,15,17) 111.6712 estimate D2E/DX2 ! ! A33 A(5,15,18) 109.5381 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.5646 estimate D2E/DX2 ! ! A35 A(16,15,18) 109.0348 estimate D2E/DX2 ! ! A36 A(17,15,18) 108.3714 estimate D2E/DX2 ! ! A37 A(5,19,20) 113.571 estimate D2E/DX2 ! ! A38 A(6,21,22) 108.9593 estimate D2E/DX2 ! ! A39 A(21,22,23) 99.6646 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 48.5501 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -179.2031 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -60.2008 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -71.3097 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 60.937 estimate D2E/DX2 ! ! D6 D(3,2,5,19) 179.9394 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 168.9347 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -58.8186 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 60.1838 estimate D2E/DX2 ! ! D10 D(2,5,6,7) -64.9444 estimate D2E/DX2 ! ! D11 D(2,5,6,8) 174.098 estimate D2E/DX2 ! ! D12 D(2,5,6,21) 42.6492 estimate D2E/DX2 ! ! D13 D(15,5,6,7) 164.5946 estimate D2E/DX2 ! ! D14 D(15,5,6,8) 43.637 estimate D2E/DX2 ! ! D15 D(15,5,6,21) -87.8118 estimate D2E/DX2 ! ! D16 D(19,5,6,7) 48.6521 estimate D2E/DX2 ! ! D17 D(19,5,6,8) -72.3055 estimate D2E/DX2 ! ! D18 D(19,5,6,21) 156.2457 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -64.8347 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 174.8159 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 54.7576 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 65.2929 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -55.0565 estimate D2E/DX2 ! ! D24 D(6,5,15,18) -175.1148 estimate D2E/DX2 ! ! D25 D(19,5,15,16) 176.5043 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 56.1549 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -63.9034 estimate D2E/DX2 ! ! D28 D(2,5,19,20) -64.57 estimate D2E/DX2 ! ! D29 D(6,5,19,20) 178.7217 estimate D2E/DX2 ! ! D30 D(15,5,19,20) 57.0916 estimate D2E/DX2 ! ! D31 D(5,6,8,9) 46.5796 estimate D2E/DX2 ! ! D32 D(5,6,8,10) -69.1706 estimate D2E/DX2 ! ! D33 D(5,6,8,11) 167.8991 estimate D2E/DX2 ! ! D34 D(7,6,8,9) -72.6999 estimate D2E/DX2 ! ! D35 D(7,6,8,10) 171.5499 estimate D2E/DX2 ! ! D36 D(7,6,8,11) 48.6196 estimate D2E/DX2 ! ! D37 D(21,6,8,9) 177.3603 estimate D2E/DX2 ! ! D38 D(21,6,8,10) 61.6101 estimate D2E/DX2 ! ! D39 D(21,6,8,11) -61.3202 estimate D2E/DX2 ! ! D40 D(5,6,21,22) 69.1826 estimate D2E/DX2 ! ! D41 D(7,6,21,22) -179.2629 estimate D2E/DX2 ! ! D42 D(8,6,21,22) -63.6534 estimate D2E/DX2 ! ! D43 D(6,8,11,12) 59.2892 estimate D2E/DX2 ! ! D44 D(6,8,11,13) -60.8829 estimate D2E/DX2 ! ! D45 D(6,8,11,14) 179.4317 estimate D2E/DX2 ! ! D46 D(9,8,11,12) 179.5935 estimate D2E/DX2 ! ! D47 D(9,8,11,13) 59.4214 estimate D2E/DX2 ! ! D48 D(9,8,11,14) -60.264 estimate D2E/DX2 ! ! D49 D(10,8,11,12) -63.115 estimate D2E/DX2 ! ! D50 D(10,8,11,13) 176.7129 estimate D2E/DX2 ! ! D51 D(10,8,11,14) 57.0275 estimate D2E/DX2 ! ! D52 D(6,21,22,23) 128.3378 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 -1.361453 1.078805 -1.935865 2 6 0 -1.501705 1.297400 -0.871841 3 1 0 -1.032378 2.260627 -0.655192 4 1 0 -2.573238 1.367766 -0.663319 5 6 0 -0.882369 0.210137 0.001319 6 6 0 0.571768 -0.125941 -0.442736 7 1 0 0.487119 -0.556364 -1.451185 8 6 0 1.334523 -1.104046 0.454271 9 1 0 0.670804 -1.950138 0.670562 10 1 0 1.553034 -0.619689 1.412135 11 6 0 2.630086 -1.615615 -0.187222 12 1 0 3.315304 -0.793754 -0.423729 13 1 0 2.425791 -2.155528 -1.120370 14 1 0 3.150853 -2.303624 0.488345 15 6 0 -1.079310 0.478086 1.490296 16 1 0 -0.539992 1.385252 1.774243 17 1 0 -0.712219 -0.351193 2.101991 18 1 0 -2.143738 0.615786 1.699436 19 8 0 -1.565542 -1.090720 -0.337105 20 8 0 -2.848504 -1.107136 -0.033284 21 8 0 1.319878 1.058612 -0.747161 22 8 0 1.567959 1.797428 0.494360 23 1 0 2.531841 1.916457 0.423938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095263 0.000000 3 H 1.773448 1.093166 0.000000 4 H 1.780813 1.093899 1.780875 0.000000 5 C 2.176416 1.525820 2.158244 2.154272 0.000000 6 C 2.723636 2.551337 2.883423 3.488679 1.557128 7 H 2.515136 2.779838 3.298168 3.699837 2.138408 8 C 4.212585 3.945847 4.260769 4.757043 2.616649 9 H 4.483082 4.200632 4.731701 4.828202 2.743542 10 H 4.752707 4.268865 4.387985 5.028281 2.934314 11 C 5.123479 5.101574 5.353307 6.016794 3.963112 12 H 5.259761 5.270418 5.318379 6.277300 4.336925 13 H 5.046698 5.235428 5.628299 6.132926 4.218824 14 H 6.138284 6.038524 6.295990 6.897148 4.777350 15 C 3.489849 2.535623 2.789762 2.767925 1.525659 16 H 3.812297 2.816801 2.628855 3.174288 2.154385 17 H 4.332514 3.490677 3.811320 3.750353 2.181024 18 H 3.747235 2.736470 3.079756 2.516457 2.153881 19 O 2.702688 2.448088 3.408368 2.676942 1.507808 20 O 3.257219 2.880771 3.876456 2.568629 2.366874 21 O 2.933080 2.834413 2.643181 3.906272 2.475889 22 O 3.873483 3.396965 2.880586 4.321382 2.960860 23 H 4.629046 4.281561 3.739871 5.248335 3.840178 6 7 8 9 10 6 C 0.000000 7 H 1.099727 0.000000 8 C 1.530721 2.156110 0.000000 9 H 2.139377 2.545222 1.096894 0.000000 10 H 2.155740 3.055943 1.095378 1.760214 0.000000 11 C 2.553642 2.704057 1.533525 2.164829 2.170219 12 H 2.823708 3.018385 2.188757 3.086758 2.550743 13 H 2.831221 2.534800 2.185400 2.515870 3.087732 14 H 3.501556 3.729634 2.176971 2.511732 2.498410 15 C 2.612952 3.489426 3.066444 3.103407 2.853148 16 H 2.904257 3.902335 3.384189 3.716042 2.920902 17 H 2.859195 3.755738 2.733299 2.553109 2.383141 18 H 3.537377 4.268695 4.075114 3.945148 3.908333 19 O 2.347350 2.395856 3.006132 2.599084 3.606553 20 O 3.581711 3.666084 4.211346 3.686676 4.658366 21 O 1.433705 1.948662 2.474014 3.388777 2.744743 22 O 2.360062 3.239398 2.911125 3.857484 2.585534 23 H 2.960473 3.716425 3.249297 4.298237 2.892513 11 12 13 14 15 11 C 0.000000 12 H 1.095863 0.000000 13 H 1.097273 1.769455 0.000000 14 H 1.095877 1.771618 1.770766 0.000000 15 C 4.577911 4.959204 5.102669 5.161017 0.000000 16 H 4.785597 4.943931 5.450851 5.374354 1.092904 17 H 4.243850 4.774522 4.846271 4.619433 1.093906 18 H 5.597144 6.024597 6.042523 6.166230 1.093484 19 O 4.230990 4.890639 4.204528 4.939320 2.457024 20 O 5.504289 6.184107 5.486262 6.139704 2.822104 21 O 3.030127 2.741823 3.419506 4.022881 3.331565 22 O 3.638891 3.257350 4.355352 4.395932 3.120991 23 H 3.585903 2.945776 4.356282 4.265725 4.030688 16 17 18 19 20 16 H 0.000000 17 H 1.775478 0.000000 18 H 1.780358 1.773794 0.000000 19 O 3.411742 2.687796 2.719186 0.000000 20 O 3.848166 3.113609 2.543123 1.318548 0.000000 21 O 3.150125 3.772882 4.263633 3.621246 4.751368 22 O 2.500289 3.521400 4.077399 4.341838 5.312254 23 H 3.397302 4.299072 5.017936 5.139149 6.188641 21 22 23 21 O 0.000000 22 O 1.465868 0.000000 23 H 1.891091 0.973753 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 -1.361453 1.078805 -1.935865 2 6 0 -1.501705 1.297400 -0.871841 3 1 0 -1.032378 2.260627 -0.655192 4 1 0 -2.573238 1.367766 -0.663319 5 6 0 -0.882369 0.210137 0.001319 6 6 0 0.571768 -0.125941 -0.442736 7 1 0 0.487119 -0.556364 -1.451185 8 6 0 1.334523 -1.104046 0.454271 9 1 0 0.670804 -1.950138 0.670562 10 1 0 1.553034 -0.619689 1.412135 11 6 0 2.630086 -1.615615 -0.187222 12 1 0 3.315304 -0.793754 -0.423729 13 1 0 2.425791 -2.155528 -1.120370 14 1 0 3.150853 -2.303624 0.488345 15 6 0 -1.079310 0.478086 1.490296 16 1 0 -0.539992 1.385252 1.774243 17 1 0 -0.712219 -0.351193 2.101991 18 1 0 -2.143738 0.615786 1.699436 19 8 0 -1.565542 -1.090720 -0.337105 20 8 0 -2.848504 -1.107136 -0.033284 21 8 0 1.319878 1.058612 -0.747161 22 8 0 1.567959 1.797428 0.494360 23 1 0 2.531841 1.916457 0.423938 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7874676 0.9616208 0.7731212 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 608.0740171355 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 = 608.0578936639 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.27D-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) = -537.179049107 A.U. after 20 cycles NFock= 20 Conv=0.29D-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 -- -19.36671 -19.32783 -19.32331 -19.32153 -10.36853 Alpha occ. eigenvalues -- -10.35979 -10.29565 -10.28507 -10.28361 -10.28347 Alpha occ. eigenvalues -- -1.28797 -1.23074 -1.03809 -0.98429 -0.88613 Alpha occ. eigenvalues -- -0.87103 -0.80066 -0.78248 -0.70750 -0.67116 Alpha occ. eigenvalues -- -0.63359 -0.60103 -0.59084 -0.58141 -0.56493 Alpha occ. eigenvalues -- -0.56081 -0.53351 -0.51492 -0.50308 -0.49141 Alpha occ. eigenvalues -- -0.47856 -0.47627 -0.46518 -0.45108 -0.44796 Alpha occ. eigenvalues -- -0.43537 -0.42503 -0.40516 -0.36623 -0.36369 Alpha occ. eigenvalues -- -0.35885 Alpha virt. eigenvalues -- 0.02466 0.03607 0.03679 0.03943 0.05089 Alpha virt. eigenvalues -- 0.05341 0.05608 0.05903 0.06388 0.07419 Alpha virt. eigenvalues -- 0.07803 0.07891 0.07942 0.09210 0.10329 Alpha virt. eigenvalues -- 0.10712 0.11075 0.11336 0.11774 0.12316 Alpha virt. eigenvalues -- 0.12616 0.13200 0.13391 0.13563 0.14038 Alpha virt. eigenvalues -- 0.14357 0.14955 0.15393 0.15837 0.16025 Alpha virt. eigenvalues -- 0.16405 0.17446 0.17760 0.18156 0.18347 Alpha virt. eigenvalues -- 0.18434 0.19554 0.19884 0.20096 0.20865 Alpha virt. eigenvalues -- 0.21096 0.21428 0.22352 0.22820 0.23048 Alpha virt. eigenvalues -- 0.23538 0.23762 0.24189 0.24746 0.25361 Alpha virt. eigenvalues -- 0.25823 0.26211 0.26359 0.27004 0.27464 Alpha virt. eigenvalues -- 0.28133 0.28662 0.29022 0.29272 0.29877 Alpha virt. eigenvalues -- 0.30101 0.30671 0.31228 0.31525 0.32224 Alpha virt. eigenvalues -- 0.32629 0.33146 0.33482 0.33599 0.34370 Alpha virt. eigenvalues -- 0.35281 0.35362 0.36401 0.36529 0.36857 Alpha virt. eigenvalues -- 0.37142 0.37849 0.38176 0.38260 0.38479 Alpha virt. eigenvalues -- 0.38593 0.39074 0.39727 0.40259 0.40577 Alpha virt. eigenvalues -- 0.41153 0.41382 0.41970 0.42170 0.42451 Alpha virt. eigenvalues -- 0.42949 0.43239 0.43837 0.44543 0.44904 Alpha virt. eigenvalues -- 0.45246 0.45617 0.46012 0.46439 0.46686 Alpha virt. eigenvalues -- 0.47223 0.47528 0.48185 0.48265 0.48794 Alpha virt. eigenvalues -- 0.49245 0.50013 0.50905 0.51222 0.51786 Alpha virt. eigenvalues -- 0.51910 0.52540 0.52784 0.53480 0.54317 Alpha virt. eigenvalues -- 0.54523 0.55199 0.55614 0.56252 0.56432 Alpha virt. eigenvalues -- 0.56890 0.57535 0.58026 0.58143 0.59005 Alpha virt. eigenvalues -- 0.59415 0.59959 0.60950 0.61529 0.62106 Alpha virt. eigenvalues -- 0.62377 0.63121 0.63358 0.63813 0.64384 Alpha virt. eigenvalues -- 0.65432 0.66063 0.66781 0.67741 0.68227 Alpha virt. eigenvalues -- 0.68959 0.69448 0.69955 0.70981 0.71513 Alpha virt. eigenvalues -- 0.71549 0.73033 0.73507 0.74162 0.74444 Alpha virt. eigenvalues -- 0.75329 0.75840 0.76647 0.77156 0.77251 Alpha virt. eigenvalues -- 0.77702 0.78575 0.79245 0.79469 0.79942 Alpha virt. eigenvalues -- 0.80611 0.81403 0.81614 0.82501 0.83181 Alpha virt. eigenvalues -- 0.83448 0.84127 0.84376 0.85046 0.85123 Alpha virt. eigenvalues -- 0.85491 0.86611 0.87430 0.88007 0.88152 Alpha virt. eigenvalues -- 0.88496 0.89096 0.90566 0.90789 0.91275 Alpha virt. eigenvalues -- 0.91735 0.91925 0.92390 0.93237 0.93709 Alpha virt. eigenvalues -- 0.94401 0.94748 0.95460 0.95859 0.96803 Alpha virt. eigenvalues -- 0.97257 0.97749 0.98148 0.98444 0.98973 Alpha virt. eigenvalues -- 0.99481 1.01013 1.01297 1.01908 1.02180 Alpha virt. eigenvalues -- 1.02262 1.03049 1.03757 1.04600 1.04897 Alpha virt. eigenvalues -- 1.06392 1.06662 1.07265 1.07850 1.08029 Alpha virt. eigenvalues -- 1.08660 1.08992 1.09555 1.10630 1.11078 Alpha virt. eigenvalues -- 1.12088 1.12265 1.13054 1.13784 1.14488 Alpha virt. eigenvalues -- 1.15043 1.15570 1.15966 1.16143 1.17305 Alpha virt. eigenvalues -- 1.17785 1.18295 1.18916 1.19533 1.20271 Alpha virt. eigenvalues -- 1.20703 1.22404 1.22967 1.23465 1.24798 Alpha virt. eigenvalues -- 1.25208 1.25909 1.26783 1.27011 1.28152 Alpha virt. eigenvalues -- 1.28923 1.29569 1.30702 1.30991 1.31497 Alpha virt. eigenvalues -- 1.31841 1.32095 1.32857 1.33738 1.35027 Alpha virt. eigenvalues -- 1.35731 1.36487 1.37817 1.38427 1.38820 Alpha virt. eigenvalues -- 1.39437 1.39970 1.40462 1.41120 1.41977 Alpha virt. eigenvalues -- 1.42745 1.43232 1.44002 1.44484 1.45300 Alpha virt. eigenvalues -- 1.45795 1.46739 1.47764 1.47995 1.49390 Alpha virt. eigenvalues -- 1.49686 1.50593 1.51587 1.52059 1.52397 Alpha virt. eigenvalues -- 1.53243 1.53872 1.54224 1.54513 1.55671 Alpha virt. eigenvalues -- 1.56317 1.56693 1.57474 1.58067 1.58665 Alpha virt. eigenvalues -- 1.59327 1.59830 1.60133 1.61154 1.62240 Alpha virt. eigenvalues -- 1.62651 1.63051 1.63510 1.63836 1.64945 Alpha virt. eigenvalues -- 1.65824 1.66266 1.67125 1.67752 1.68485 Alpha virt. eigenvalues -- 1.68926 1.69322 1.70267 1.71162 1.71479 Alpha virt. eigenvalues -- 1.72232 1.73060 1.73884 1.74483 1.74969 Alpha virt. eigenvalues -- 1.75584 1.76654 1.78275 1.78921 1.79566 Alpha virt. eigenvalues -- 1.80236 1.80611 1.81198 1.82240 1.82504 Alpha virt. eigenvalues -- 1.83023 1.84189 1.84688 1.85622 1.86182 Alpha virt. eigenvalues -- 1.86960 1.87423 1.88404 1.88678 1.90006 Alpha virt. eigenvalues -- 1.91505 1.92025 1.92681 1.93292 1.93612 Alpha virt. eigenvalues -- 1.94171 1.94812 1.95997 1.96539 1.97400 Alpha virt. eigenvalues -- 1.98304 1.99452 2.00084 2.00384 2.02587 Alpha virt. eigenvalues -- 2.02799 2.03722 2.04994 2.06568 2.07330 Alpha virt. eigenvalues -- 2.08918 2.09377 2.09689 2.10880 2.11120 Alpha virt. eigenvalues -- 2.12304 2.13451 2.13802 2.14677 2.15273 Alpha virt. eigenvalues -- 2.15688 2.16778 2.17747 2.19656 2.20210 Alpha virt. eigenvalues -- 2.20867 2.21758 2.22383 2.23173 2.24293 Alpha virt. eigenvalues -- 2.24706 2.25789 2.26469 2.27165 2.28388 Alpha virt. eigenvalues -- 2.29137 2.30562 2.31733 2.32069 2.33327 Alpha virt. eigenvalues -- 2.33699 2.34347 2.35621 2.36550 2.38257 Alpha virt. eigenvalues -- 2.38830 2.40831 2.42123 2.42712 2.43498 Alpha virt. eigenvalues -- 2.45034 2.45428 2.47462 2.48201 2.49583 Alpha virt. eigenvalues -- 2.49729 2.52274 2.53209 2.54496 2.56188 Alpha virt. eigenvalues -- 2.58041 2.58767 2.58988 2.60769 2.62714 Alpha virt. eigenvalues -- 2.62925 2.64071 2.66307 2.70519 2.71431 Alpha virt. eigenvalues -- 2.73556 2.74020 2.75266 2.78170 2.80217 Alpha virt. eigenvalues -- 2.81111 2.82612 2.83095 2.85106 2.87563 Alpha virt. eigenvalues -- 2.89964 2.91349 2.91722 2.95740 2.97296 Alpha virt. eigenvalues -- 2.98519 3.00304 3.01985 3.03394 3.06514 Alpha virt. eigenvalues -- 3.08537 3.10054 3.12854 3.13676 3.16118 Alpha virt. eigenvalues -- 3.17253 3.18579 3.21750 3.23686 3.26022 Alpha virt. eigenvalues -- 3.27430 3.28406 3.29291 3.30278 3.31633 Alpha virt. eigenvalues -- 3.33576 3.34294 3.35557 3.36499 3.36944 Alpha virt. eigenvalues -- 3.37946 3.39240 3.41642 3.42022 3.42623 Alpha virt. eigenvalues -- 3.44964 3.45835 3.46394 3.48211 3.49511 Alpha virt. eigenvalues -- 3.51627 3.52401 3.52650 3.53304 3.54441 Alpha virt. eigenvalues -- 3.56372 3.56868 3.57799 3.58709 3.60325 Alpha virt. eigenvalues -- 3.61699 3.62324 3.62731 3.63483 3.63600 Alpha virt. eigenvalues -- 3.65788 3.67706 3.67854 3.68493 3.69935 Alpha virt. eigenvalues -- 3.70997 3.72390 3.73622 3.74481 3.75096 Alpha virt. eigenvalues -- 3.76194 3.77455 3.77956 3.78835 3.80231 Alpha virt. eigenvalues -- 3.81545 3.81602 3.83186 3.84395 3.85571 Alpha virt. eigenvalues -- 3.85871 3.87992 3.88905 3.89594 3.90790 Alpha virt. eigenvalues -- 3.91317 3.92299 3.92784 3.94213 3.96058 Alpha virt. eigenvalues -- 3.97895 3.99044 4.00181 4.01616 4.02284 Alpha virt. eigenvalues -- 4.04097 4.04509 4.05192 4.05928 4.07005 Alpha virt. eigenvalues -- 4.07344 4.08914 4.09814 4.11598 4.12785 Alpha virt. eigenvalues -- 4.14025 4.14750 4.16388 4.16804 4.18537 Alpha virt. eigenvalues -- 4.19928 4.22097 4.22212 4.23392 4.25099 Alpha virt. eigenvalues -- 4.25961 4.27728 4.28852 4.29458 4.30737 Alpha virt. eigenvalues -- 4.32832 4.34007 4.35436 4.37487 4.39024 Alpha virt. eigenvalues -- 4.39667 4.39775 4.41945 4.43447 4.44857 Alpha virt. eigenvalues -- 4.47464 4.48163 4.49713 4.50273 4.52253 Alpha virt. eigenvalues -- 4.53297 4.54166 4.54905 4.55785 4.57682 Alpha virt. eigenvalues -- 4.58771 4.60820 4.61761 4.62584 4.63550 Alpha virt. eigenvalues -- 4.64059 4.64468 4.66005 4.66944 4.69504 Alpha virt. eigenvalues -- 4.69915 4.70354 4.72262 4.73620 4.74076 Alpha virt. eigenvalues -- 4.76734 4.77495 4.79664 4.80942 4.82710 Alpha virt. eigenvalues -- 4.84200 4.86168 4.88226 4.88315 4.90036 Alpha virt. eigenvalues -- 4.92733 4.93055 4.94205 4.96088 4.98278 Alpha virt. eigenvalues -- 5.00082 5.00491 5.01727 5.03339 5.04663 Alpha virt. eigenvalues -- 5.06388 5.07495 5.08663 5.10610 5.11186 Alpha virt. eigenvalues -- 5.12169 5.13491 5.15310 5.16612 5.17214 Alpha virt. eigenvalues -- 5.18499 5.20659 5.20884 5.22436 5.23298 Alpha virt. eigenvalues -- 5.25216 5.26656 5.26861 5.28191 5.29915 Alpha virt. eigenvalues -- 5.32035 5.34100 5.34987 5.36206 5.37621 Alpha virt. eigenvalues -- 5.42008 5.42692 5.43323 5.45601 5.47874 Alpha virt. eigenvalues -- 5.48824 5.51456 5.53992 5.55430 5.57523 Alpha virt. eigenvalues -- 5.58014 5.59095 5.61267 5.61696 5.67534 Alpha virt. eigenvalues -- 5.70921 5.73886 5.76543 5.77122 5.78404 Alpha virt. eigenvalues -- 5.83800 5.86439 5.87156 5.90757 5.91909 Alpha virt. eigenvalues -- 5.94580 5.97069 5.98742 5.98993 6.02217 Alpha virt. eigenvalues -- 6.03001 6.03966 6.06006 6.09777 6.10758 Alpha virt. eigenvalues -- 6.13371 6.22937 6.25630 6.28170 6.28793 Alpha virt. eigenvalues -- 6.30486 6.35087 6.35910 6.40407 6.47407 Alpha virt. eigenvalues -- 6.47996 6.49023 6.51428 6.52948 6.56807 Alpha virt. eigenvalues -- 6.59060 6.60216 6.62621 6.64895 6.65434 Alpha virt. eigenvalues -- 6.66866 6.70662 6.71140 6.73025 6.75934 Alpha virt. eigenvalues -- 6.76789 6.80678 6.82324 6.82727 6.85027 Alpha virt. eigenvalues -- 6.86435 6.90464 6.91556 6.96424 6.98283 Alpha virt. eigenvalues -- 7.00762 7.02792 7.06954 7.08334 7.10991 Alpha virt. eigenvalues -- 7.14389 7.17566 7.19481 7.24611 7.25934 Alpha virt. eigenvalues -- 7.32225 7.33722 7.41748 7.50231 7.54107 Alpha virt. eigenvalues -- 7.58505 7.71424 7.85190 7.91686 7.98352 Alpha virt. eigenvalues -- 8.13851 8.35210 8.39651 13.57604 15.22336 Alpha virt. eigenvalues -- 15.56576 15.88610 17.30318 17.58062 17.85848 Alpha virt. eigenvalues -- 18.02369 18.66000 19.73102 Beta occ. eigenvalues -- -19.35783 -19.32786 -19.32330 -19.30457 -10.36886 Beta occ. eigenvalues -- -10.35979 -10.29563 -10.28507 -10.28345 -10.28328 Beta occ. eigenvalues -- -1.25902 -1.23071 -1.03723 -0.96034 -0.88187 Beta occ. eigenvalues -- -0.85739 -0.79954 -0.78079 -0.70579 -0.66565 Beta occ. eigenvalues -- -0.63014 -0.59666 -0.57958 -0.56284 -0.55931 Beta occ. eigenvalues -- -0.54065 -0.52577 -0.50989 -0.49451 -0.48711 Beta occ. eigenvalues -- -0.47526 -0.46738 -0.45988 -0.44875 -0.44211 Beta occ. eigenvalues -- -0.43336 -0.41852 -0.40462 -0.36147 -0.34441 Beta virt. eigenvalues -- -0.03051 0.02467 0.03616 0.03695 0.03971 Beta virt. eigenvalues -- 0.05102 0.05358 0.05634 0.05915 0.06433 Beta virt. eigenvalues -- 0.07434 0.07830 0.07919 0.07953 0.09235 Beta virt. eigenvalues -- 0.10342 0.10752 0.11094 0.11432 0.11813 Beta virt. eigenvalues -- 0.12342 0.12625 0.13219 0.13518 0.13693 Beta virt. eigenvalues -- 0.14174 0.14423 0.15034 0.15419 0.15842 Beta virt. eigenvalues -- 0.16046 0.16583 0.17489 0.17827 0.18168 Beta virt. eigenvalues -- 0.18386 0.18524 0.19576 0.19904 0.20259 Beta virt. eigenvalues -- 0.21048 0.21263 0.21501 0.22606 0.22915 Beta virt. eigenvalues -- 0.23111 0.23557 0.23850 0.24391 0.24793 Beta virt. eigenvalues -- 0.25437 0.26074 0.26245 0.26397 0.27084 Beta virt. eigenvalues -- 0.27533 0.28177 0.28757 0.29141 0.29350 Beta virt. eigenvalues -- 0.30069 0.30255 0.30772 0.31321 0.31608 Beta virt. eigenvalues -- 0.32353 0.32661 0.33201 0.33535 0.33613 Beta virt. eigenvalues -- 0.34438 0.35306 0.35415 0.36439 0.36543 Beta virt. eigenvalues -- 0.36856 0.37188 0.37862 0.38178 0.38266 Beta virt. eigenvalues -- 0.38492 0.38600 0.39092 0.39767 0.40273 Beta virt. eigenvalues -- 0.40612 0.41205 0.41407 0.41983 0.42199 Beta virt. eigenvalues -- 0.42484 0.42995 0.43275 0.43898 0.44569 Beta virt. eigenvalues -- 0.44923 0.45271 0.45635 0.46024 0.46470 Beta virt. eigenvalues -- 0.46730 0.47244 0.47553 0.48206 0.48282 Beta virt. eigenvalues -- 0.48832 0.49293 0.50031 0.50932 0.51246 Beta virt. eigenvalues -- 0.51827 0.51918 0.52546 0.52808 0.53486 Beta virt. eigenvalues -- 0.54329 0.54568 0.55225 0.55624 0.56300 Beta virt. eigenvalues -- 0.56449 0.56935 0.57556 0.58056 0.58158 Beta virt. eigenvalues -- 0.59028 0.59428 0.59981 0.60997 0.61539 Beta virt. eigenvalues -- 0.62154 0.62413 0.63149 0.63432 0.63831 Beta virt. eigenvalues -- 0.64396 0.65465 0.66134 0.66862 0.67756 Beta virt. eigenvalues -- 0.68253 0.69012 0.69502 0.70168 0.71035 Beta virt. eigenvalues -- 0.71609 0.71749 0.73052 0.73522 0.74184 Beta virt. eigenvalues -- 0.74467 0.75410 0.75936 0.76709 0.77248 Beta virt. eigenvalues -- 0.77314 0.77784 0.78600 0.79294 0.79533 Beta virt. eigenvalues -- 0.80074 0.80625 0.81569 0.81934 0.82563 Beta virt. eigenvalues -- 0.83225 0.83666 0.84140 0.84471 0.85063 Beta virt. eigenvalues -- 0.85186 0.85516 0.86668 0.87552 0.88047 Beta virt. eigenvalues -- 0.88207 0.88598 0.89197 0.90674 0.90821 Beta virt. eigenvalues -- 0.91324 0.91748 0.92037 0.92421 0.93321 Beta virt. eigenvalues -- 0.93796 0.94444 0.94783 0.95547 0.95918 Beta virt. eigenvalues -- 0.96875 0.97308 0.97798 0.98220 0.98507 Beta virt. eigenvalues -- 0.99073 0.99564 1.01073 1.01349 1.01963 Beta virt. eigenvalues -- 1.02245 1.02308 1.03133 1.03810 1.04708 Beta virt. eigenvalues -- 1.04944 1.06505 1.06725 1.07380 1.07995 Beta virt. eigenvalues -- 1.08109 1.08705 1.09058 1.09590 1.10689 Beta virt. eigenvalues -- 1.11173 1.12125 1.12318 1.13067 1.13842 Beta virt. eigenvalues -- 1.14531 1.15071 1.15585 1.16001 1.16185 Beta virt. eigenvalues -- 1.17339 1.17812 1.18363 1.18934 1.19564 Beta virt. eigenvalues -- 1.20332 1.20743 1.22433 1.22986 1.23481 Beta virt. eigenvalues -- 1.24827 1.25244 1.25969 1.26806 1.27035 Beta virt. eigenvalues -- 1.28217 1.28953 1.29616 1.30713 1.31026 Beta virt. eigenvalues -- 1.31543 1.31907 1.32150 1.32899 1.33770 Beta virt. eigenvalues -- 1.35083 1.35753 1.36553 1.37874 1.38459 Beta virt. eigenvalues -- 1.38872 1.39468 1.40154 1.40528 1.41235 Beta virt. eigenvalues -- 1.42234 1.42787 1.43327 1.44048 1.44695 Beta virt. eigenvalues -- 1.45376 1.45828 1.46799 1.47808 1.48041 Beta virt. eigenvalues -- 1.49473 1.49842 1.50618 1.51755 1.52124 Beta virt. eigenvalues -- 1.52450 1.53361 1.53942 1.54322 1.54633 Beta virt. eigenvalues -- 1.55787 1.56372 1.56718 1.57533 1.58155 Beta virt. eigenvalues -- 1.58690 1.59406 1.59864 1.60181 1.61240 Beta virt. eigenvalues -- 1.62275 1.62698 1.63126 1.63602 1.63907 Beta virt. eigenvalues -- 1.65000 1.65934 1.66303 1.67157 1.67959 Beta virt. eigenvalues -- 1.68584 1.68960 1.69361 1.70342 1.71244 Beta virt. eigenvalues -- 1.71572 1.72272 1.73085 1.73937 1.74598 Beta virt. eigenvalues -- 1.75035 1.75671 1.76725 1.78388 1.78954 Beta virt. eigenvalues -- 1.79684 1.80297 1.80663 1.81259 1.82302 Beta virt. eigenvalues -- 1.82561 1.83089 1.84253 1.84748 1.85717 Beta virt. eigenvalues -- 1.86322 1.87000 1.87464 1.88468 1.88748 Beta virt. eigenvalues -- 1.90204 1.91562 1.92095 1.92736 1.93547 Beta virt. eigenvalues -- 1.93741 1.94251 1.94901 1.96185 1.96624 Beta virt. eigenvalues -- 1.97632 1.98509 1.99530 2.00211 2.00498 Beta virt. eigenvalues -- 2.02687 2.02882 2.03837 2.05142 2.06701 Beta virt. eigenvalues -- 2.07478 2.09110 2.09666 2.09838 2.11042 Beta virt. eigenvalues -- 2.11271 2.12633 2.13712 2.14256 2.14807 Beta virt. eigenvalues -- 2.15350 2.15787 2.17106 2.18041 2.20296 Beta virt. eigenvalues -- 2.20825 2.21000 2.22354 2.22607 2.23538 Beta virt. eigenvalues -- 2.24546 2.25025 2.26009 2.26865 2.27320 Beta virt. eigenvalues -- 2.28464 2.29376 2.30912 2.31848 2.32327 Beta virt. eigenvalues -- 2.33589 2.34176 2.34766 2.35984 2.36818 Beta virt. eigenvalues -- 2.38391 2.39041 2.40943 2.42242 2.42915 Beta virt. eigenvalues -- 2.43751 2.45119 2.45675 2.47587 2.48382 Beta virt. eigenvalues -- 2.49694 2.49907 2.52545 2.53344 2.54724 Beta virt. eigenvalues -- 2.56390 2.58287 2.58980 2.59292 2.60965 Beta virt. eigenvalues -- 2.62975 2.63234 2.64386 2.66694 2.70786 Beta virt. eigenvalues -- 2.71664 2.73812 2.74402 2.75487 2.78316 Beta virt. eigenvalues -- 2.80351 2.81385 2.82887 2.83304 2.85216 Beta virt. eigenvalues -- 2.87657 2.90038 2.91528 2.91866 2.95844 Beta virt. eigenvalues -- 2.97492 2.98828 3.00495 3.02228 3.03630 Beta virt. eigenvalues -- 3.06826 3.08648 3.10309 3.13019 3.13874 Beta virt. eigenvalues -- 3.16327 3.17494 3.18663 3.21928 3.23923 Beta virt. eigenvalues -- 3.26357 3.27472 3.28587 3.29497 3.30467 Beta virt. eigenvalues -- 3.31815 3.33650 3.34671 3.35745 3.36632 Beta virt. eigenvalues -- 3.37146 3.38132 3.39384 3.41996 3.42134 Beta virt. eigenvalues -- 3.42836 3.44981 3.45920 3.46435 3.48351 Beta virt. eigenvalues -- 3.49620 3.51669 3.52434 3.52708 3.53468 Beta virt. eigenvalues -- 3.54531 3.56429 3.56955 3.57836 3.58763 Beta virt. eigenvalues -- 3.60374 3.61755 3.62399 3.62784 3.63542 Beta virt. eigenvalues -- 3.63644 3.65820 3.67770 3.67899 3.68537 Beta virt. eigenvalues -- 3.70014 3.71029 3.72422 3.73641 3.74533 Beta virt. eigenvalues -- 3.75167 3.76240 3.77500 3.77993 3.78872 Beta virt. eigenvalues -- 3.80276 3.81582 3.81655 3.83233 3.84465 Beta virt. eigenvalues -- 3.85681 3.85918 3.88045 3.88954 3.89630 Beta virt. eigenvalues -- 3.90865 3.91387 3.92371 3.92886 3.94301 Beta virt. eigenvalues -- 3.96179 3.97912 3.99165 4.00249 4.01675 Beta virt. eigenvalues -- 4.02302 4.04148 4.04588 4.05227 4.05984 Beta virt. eigenvalues -- 4.07068 4.07423 4.08971 4.09943 4.11654 Beta virt. eigenvalues -- 4.12861 4.14087 4.14843 4.16421 4.16867 Beta virt. eigenvalues -- 4.18581 4.20051 4.22204 4.22400 4.23428 Beta virt. eigenvalues -- 4.25160 4.26010 4.27843 4.28944 4.29486 Beta virt. eigenvalues -- 4.30877 4.32888 4.34070 4.35483 4.37785 Beta virt. eigenvalues -- 4.39178 4.39823 4.40025 4.42054 4.43580 Beta virt. eigenvalues -- 4.45032 4.47733 4.48653 4.49761 4.50385 Beta virt. eigenvalues -- 4.52380 4.53423 4.54232 4.55027 4.56062 Beta virt. eigenvalues -- 4.57758 4.59164 4.60925 4.61875 4.62882 Beta virt. eigenvalues -- 4.63619 4.64160 4.64554 4.66179 4.67021 Beta virt. eigenvalues -- 4.69867 4.70160 4.70749 4.73496 4.73855 Beta virt. eigenvalues -- 4.74829 4.76829 4.77883 4.79996 4.81014 Beta virt. eigenvalues -- 4.83032 4.84265 4.86267 4.88358 4.88563 Beta virt. eigenvalues -- 4.90285 4.92903 4.93151 4.94331 4.96392 Beta virt. eigenvalues -- 4.98585 5.00265 5.00542 5.01755 5.03388 Beta virt. eigenvalues -- 5.04853 5.06481 5.07535 5.08684 5.10646 Beta virt. eigenvalues -- 5.11271 5.12245 5.13510 5.15367 5.16703 Beta virt. eigenvalues -- 5.17249 5.18539 5.20726 5.20919 5.22452 Beta virt. eigenvalues -- 5.23323 5.25364 5.26712 5.26961 5.28241 Beta virt. eigenvalues -- 5.29951 5.32113 5.34153 5.35011 5.36234 Beta virt. eigenvalues -- 5.37735 5.42022 5.42705 5.43342 5.45625 Beta virt. eigenvalues -- 5.47925 5.48871 5.51521 5.54044 5.55510 Beta virt. eigenvalues -- 5.57580 5.58047 5.59169 5.61293 5.61747 Beta virt. eigenvalues -- 5.67584 5.70979 5.74067 5.76660 5.77419 Beta virt. eigenvalues -- 5.79034 5.84299 5.86500 5.87245 5.90897 Beta virt. eigenvalues -- 5.91970 5.94682 5.97177 5.98806 5.99763 Beta virt. eigenvalues -- 6.02728 6.03355 6.04167 6.06332 6.10530 Beta virt. eigenvalues -- 6.11268 6.14427 6.23034 6.27353 6.29207 Beta virt. eigenvalues -- 6.31745 6.33390 6.35516 6.38006 6.40551 Beta virt. eigenvalues -- 6.47594 6.48276 6.50236 6.52622 6.54342 Beta virt. eigenvalues -- 6.56854 6.59524 6.61156 6.63472 6.65847 Beta virt. eigenvalues -- 6.66153 6.68514 6.71515 6.71857 6.73465 Beta virt. eigenvalues -- 6.76125 6.77264 6.81911 6.84397 6.85528 Beta virt. eigenvalues -- 6.86799 6.89154 6.91128 6.92651 6.96553 Beta virt. eigenvalues -- 6.98482 7.02692 7.05255 7.08502 7.08717 Beta virt. eigenvalues -- 7.11102 7.14752 7.19926 7.22209 7.25668 Beta virt. eigenvalues -- 7.26271 7.32805 7.36462 7.42937 7.52797 Beta virt. eigenvalues -- 7.54635 7.58664 7.71434 7.86290 7.91807 Beta virt. eigenvalues -- 7.99482 8.13855 8.35237 8.40622 13.60418 Beta virt. eigenvalues -- 15.22384 15.57826 15.88661 17.30320 17.58099 Beta virt. eigenvalues -- 17.85878 18.02383 18.66011 19.73128 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.421725 0.499687 -0.008915 -0.010838 -0.078977 -0.045521 2 C 0.499687 7.492422 0.387890 0.514311 -0.773350 -0.219699 3 H -0.008915 0.387890 0.365264 0.003171 0.019947 -0.027648 4 H -0.010838 0.514311 0.003171 0.396429 -0.090427 -0.014155 5 C -0.078977 -0.773350 0.019947 -0.090427 8.414854 -0.851976 6 C -0.045521 -0.219699 -0.027648 -0.014155 -0.851976 7.202537 7 H -0.058663 -0.228736 -0.006027 -0.012453 -0.425530 0.073146 8 C 0.003658 0.028766 0.002175 0.006730 0.065951 -0.221854 9 H 0.000428 -0.001003 0.000494 0.000037 0.074224 -0.111843 10 H -0.001535 0.000495 0.000579 0.001010 -0.012949 -0.120971 11 C 0.000088 0.000842 0.000598 0.000471 -0.001235 0.093507 12 H 0.000244 0.002004 0.000172 0.000033 -0.001363 -0.029618 13 H 0.000217 0.001367 -0.000055 0.000094 0.000645 0.012017 14 H -0.000024 0.000367 0.000046 0.000024 0.002860 0.007329 15 C 0.005516 -0.214357 -0.023683 -0.069493 -1.085879 -0.079494 16 H -0.000970 -0.034142 -0.005716 -0.001655 -0.012743 0.008246 17 H 0.001957 0.023366 0.001272 -0.004622 -0.127379 -0.062449 18 H -0.002008 -0.080929 -0.002606 -0.014358 -0.157577 0.040417 19 O 0.031637 0.094527 0.003845 -0.003008 -0.515671 0.068761 20 O 0.005659 0.070397 -0.003436 0.012402 -0.324871 0.013703 21 O 0.011148 -0.040289 -0.006387 -0.002239 0.173874 -0.549958 22 O 0.003019 0.024423 0.011988 0.000428 -0.011177 -0.172938 23 H -0.000074 -0.001647 -0.000577 -0.000433 -0.011930 0.014092 7 8 9 10 11 12 1 H -0.058663 0.003658 0.000428 -0.001535 0.000088 0.000244 2 C -0.228736 0.028766 -0.001003 0.000495 0.000842 0.002004 3 H -0.006027 0.002175 0.000494 0.000579 0.000598 0.000172 4 H -0.012453 0.006730 0.000037 0.001010 0.000471 0.000033 5 C -0.425530 0.065951 0.074224 -0.012949 -0.001235 -0.001363 6 C 0.073146 -0.221854 -0.111843 -0.120971 0.093507 -0.029618 7 H 1.261886 -0.142406 0.010022 0.040080 -0.118074 -0.019039 8 C -0.142406 6.208247 0.339062 0.448241 -0.127153 -0.009571 9 H 0.010022 0.339062 0.487054 -0.022395 -0.112530 -0.001056 10 H 0.040080 0.448241 -0.022395 0.642020 -0.093679 -0.014903 11 C -0.118074 -0.127153 -0.112530 -0.093679 6.328823 0.398762 12 H -0.019039 -0.009571 -0.001056 -0.014903 0.398762 0.354491 13 H -0.037051 -0.006415 -0.015628 -0.012295 0.445400 0.014750 14 H 0.003820 -0.038098 -0.009329 0.002727 0.412684 -0.006851 15 C 0.106267 -0.053869 -0.028601 -0.048552 -0.022683 0.001239 16 H 0.003490 0.003029 -0.002852 -0.006303 0.000403 -0.000054 17 H 0.004973 0.013158 -0.001968 -0.015303 -0.004873 0.000021 18 H 0.008064 -0.002847 -0.003709 0.001549 -0.000603 0.000110 19 O -0.020547 0.005487 -0.047430 -0.006538 0.007131 0.000743 20 O -0.004892 -0.005632 0.006732 0.000977 -0.000882 -0.000149 21 O 0.098850 -0.001672 0.003995 0.008459 -0.010868 0.009819 22 O -0.036459 0.001787 0.004648 0.005739 0.000048 0.008000 23 H 0.003625 0.005902 0.001402 0.004456 -0.003846 0.002228 13 14 15 16 17 18 1 H 0.000217 -0.000024 0.005516 -0.000970 0.001957 -0.002008 2 C 0.001367 0.000367 -0.214357 -0.034142 0.023366 -0.080929 3 H -0.000055 0.000046 -0.023683 -0.005716 0.001272 -0.002606 4 H 0.000094 0.000024 -0.069493 -0.001655 -0.004622 -0.014358 5 C 0.000645 0.002860 -1.085879 -0.012743 -0.127379 -0.157577 6 C 0.012017 0.007329 -0.079494 0.008246 -0.062449 0.040417 7 H -0.037051 0.003820 0.106267 0.003490 0.004973 0.008064 8 C -0.006415 -0.038098 -0.053869 0.003029 0.013158 -0.002847 9 H -0.015628 -0.009329 -0.028601 -0.002852 -0.001968 -0.003709 10 H -0.012295 0.002727 -0.048552 -0.006303 -0.015303 0.001549 11 C 0.445400 0.412684 -0.022683 0.000403 -0.004873 -0.000603 12 H 0.014750 -0.006851 0.001239 -0.000054 0.000021 0.000110 13 H 0.370283 -0.007762 0.000269 0.000243 0.000179 -0.000111 14 H -0.007762 0.359343 0.000631 -0.000057 0.000462 -0.000065 15 C 0.000269 0.000631 7.331680 0.365070 0.480279 0.524884 16 H 0.000243 -0.000057 0.365070 0.376449 -0.033420 0.013519 17 H 0.000179 0.000462 0.480279 -0.033420 0.454720 -0.018622 18 H -0.000111 -0.000065 0.524884 0.013519 -0.018622 0.428671 19 O 0.002924 -0.000338 0.135179 0.005855 0.025158 0.012146 20 O -0.000153 0.000031 0.076090 0.003512 0.006242 0.010702 21 O -0.009293 -0.002085 0.022411 0.007043 0.004461 -0.001702 22 O 0.000469 0.001634 0.015503 -0.005521 0.002061 -0.003805 23 H -0.000880 0.000099 0.004444 0.000172 0.000107 0.000150 19 20 21 22 23 1 H 0.031637 0.005659 0.011148 0.003019 -0.000074 2 C 0.094527 0.070397 -0.040289 0.024423 -0.001647 3 H 0.003845 -0.003436 -0.006387 0.011988 -0.000577 4 H -0.003008 0.012402 -0.002239 0.000428 -0.000433 5 C -0.515671 -0.324871 0.173874 -0.011177 -0.011930 6 C 0.068761 0.013703 -0.549958 -0.172938 0.014092 7 H -0.020547 -0.004892 0.098850 -0.036459 0.003625 8 C 0.005487 -0.005632 -0.001672 0.001787 0.005902 9 H -0.047430 0.006732 0.003995 0.004648 0.001402 10 H -0.006538 0.000977 0.008459 0.005739 0.004456 11 C 0.007131 -0.000882 -0.010868 0.000048 -0.003846 12 H 0.000743 -0.000149 0.009819 0.008000 0.002228 13 H 0.002924 -0.000153 -0.009293 0.000469 -0.000880 14 H -0.000338 0.000031 -0.002085 0.001634 0.000099 15 C 0.135179 0.076090 0.022411 0.015503 0.004444 16 H 0.005855 0.003512 0.007043 -0.005521 0.000172 17 H 0.025158 0.006242 0.004461 0.002061 0.000107 18 H 0.012146 0.010702 -0.001702 -0.003805 0.000150 19 O 8.749153 -0.229095 0.004413 0.006214 -0.001041 20 O -0.229095 8.805977 -0.000602 0.000158 0.000011 21 O 0.004413 -0.000602 9.023357 -0.137422 0.019311 22 O 0.006214 0.000158 -0.137422 8.418665 0.130001 23 H -0.001041 0.000011 0.019311 0.130001 0.712786 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.003313 -0.028448 -0.000392 -0.004111 0.016917 0.005409 2 C -0.028448 -0.017166 0.021718 0.000928 0.091659 -0.071254 3 H -0.000392 0.021718 -0.002110 0.004240 -0.008070 -0.005463 4 H -0.004111 0.000928 0.004240 -0.001920 0.001232 -0.007654 5 C 0.016917 0.091659 -0.008070 0.001232 -0.090413 -0.072834 6 C 0.005409 -0.071254 -0.005463 -0.007654 -0.072834 0.113065 7 H 0.003454 0.003082 -0.002621 -0.000263 -0.056689 0.019491 8 C -0.000444 0.000991 0.000136 0.000384 -0.004185 -0.018141 9 H -0.000057 -0.001163 -0.000004 -0.000031 -0.004318 -0.004131 10 H -0.000022 0.000034 0.000044 -0.000071 -0.004385 0.001778 11 C -0.000134 -0.000054 0.000225 -0.000060 0.004018 0.011858 12 H -0.000023 -0.000219 0.000030 -0.000019 0.000590 0.001308 13 H 0.000032 0.000170 0.000064 -0.000024 0.001352 0.000905 14 H -0.000023 -0.000039 -0.000020 0.000016 0.000072 0.000514 15 C 0.004682 0.039241 -0.005775 0.006443 0.068464 0.009592 16 H 0.000049 -0.011141 -0.000928 -0.000967 -0.004936 0.005301 17 H -0.000085 0.012358 0.000724 0.001034 0.004365 -0.004667 18 H 0.000675 0.000472 -0.001035 0.000320 0.006520 0.003212 19 O 0.002495 -0.056954 -0.000778 -0.007645 0.061649 0.018605 20 O -0.004422 0.011657 0.001635 0.004920 -0.017435 0.002898 21 O 0.001058 0.000232 -0.000960 -0.000098 -0.003455 0.003402 22 O -0.000057 0.001220 0.000230 0.000107 0.001636 -0.001952 23 H 0.000018 0.000041 -0.000056 0.000013 -0.000091 0.000427 7 8 9 10 11 12 1 H 0.003454 -0.000444 -0.000057 -0.000022 -0.000134 -0.000023 2 C 0.003082 0.000991 -0.001163 0.000034 -0.000054 -0.000219 3 H -0.002621 0.000136 -0.000004 0.000044 0.000225 0.000030 4 H -0.000263 0.000384 -0.000031 -0.000071 -0.000060 -0.000019 5 C -0.056689 -0.004185 -0.004318 -0.004385 0.004018 0.000590 6 C 0.019491 -0.018141 -0.004131 0.001778 0.011858 0.001308 7 H 0.033602 0.012421 0.002604 0.001635 -0.011295 -0.001426 8 C 0.012421 0.032463 0.003347 0.000786 -0.025216 -0.003385 9 H 0.002604 0.003347 0.001184 -0.002483 -0.001155 -0.000329 10 H 0.001635 0.000786 -0.002483 0.000342 0.000231 -0.000559 11 C -0.011295 -0.025216 -0.001155 0.000231 0.017123 0.002594 12 H -0.001426 -0.003385 -0.000329 -0.000559 0.002594 0.000667 13 H -0.004037 -0.007664 -0.000857 -0.000279 0.006780 0.001228 14 H 0.000977 0.003599 0.000913 0.000758 -0.005252 -0.000630 15 C -0.005983 0.002518 0.003453 0.001032 0.000802 0.000277 16 H 0.001693 -0.000755 0.000396 0.000668 -0.000537 -0.000045 17 H -0.002494 0.000785 -0.000248 0.000324 0.000571 0.000104 18 H -0.000118 0.000029 0.000044 -0.000055 0.000154 0.000021 19 O 0.008609 0.003508 0.002137 0.000974 0.000181 0.000035 20 O -0.001109 -0.001829 0.000464 0.000078 -0.000234 -0.000025 21 O 0.002269 0.001321 0.000535 -0.000003 -0.001224 -0.000142 22 O -0.001238 0.000223 -0.000194 -0.000362 0.000648 0.000156 23 H 0.000134 -0.000258 0.000012 0.000067 -0.000030 -0.000039 13 14 15 16 17 18 1 H 0.000032 -0.000023 0.004682 0.000049 -0.000085 0.000675 2 C 0.000170 -0.000039 0.039241 -0.011141 0.012358 0.000472 3 H 0.000064 -0.000020 -0.005775 -0.000928 0.000724 -0.001035 4 H -0.000024 0.000016 0.006443 -0.000967 0.001034 0.000320 5 C 0.001352 0.000072 0.068464 -0.004936 0.004365 0.006520 6 C 0.000905 0.000514 0.009592 0.005301 -0.004667 0.003212 7 H -0.004037 0.000977 -0.005983 0.001693 -0.002494 -0.000118 8 C -0.007664 0.003599 0.002518 -0.000755 0.000785 0.000029 9 H -0.000857 0.000913 0.003453 0.000396 -0.000248 0.000044 10 H -0.000279 0.000758 0.001032 0.000668 0.000324 -0.000055 11 C 0.006780 -0.005252 0.000802 -0.000537 0.000571 0.000154 12 H 0.001228 -0.000630 0.000277 -0.000045 0.000104 0.000021 13 H 0.005149 -0.002502 -0.000199 -0.000077 0.000072 0.000026 14 H -0.002502 0.001791 -0.000028 0.000013 -0.000084 -0.000017 15 C -0.000199 -0.000028 -0.079537 0.012848 -0.016707 -0.008876 16 H -0.000077 0.000013 0.012848 -0.003936 -0.002701 0.004515 17 H 0.000072 -0.000084 -0.016707 -0.002701 0.013822 -0.005687 18 H 0.000026 -0.000017 -0.008876 0.004515 -0.005687 -0.001727 19 O 0.000053 -0.000144 -0.033232 -0.000995 0.008064 -0.004516 20 O -0.000086 0.000033 0.001873 0.001816 -0.009063 0.003578 21 O -0.000331 0.000088 -0.002435 0.000353 -0.000844 0.000019 22 O 0.000163 -0.000059 -0.000306 -0.000286 0.000717 -0.000181 23 H -0.000034 0.000020 -0.000231 0.000079 -0.000081 -0.000022 19 20 21 22 23 1 H 0.002495 -0.004422 0.001058 -0.000057 0.000018 2 C -0.056954 0.011657 0.000232 0.001220 0.000041 3 H -0.000778 0.001635 -0.000960 0.000230 -0.000056 4 H -0.007645 0.004920 -0.000098 0.000107 0.000013 5 C 0.061649 -0.017435 -0.003455 0.001636 -0.000091 6 C 0.018605 0.002898 0.003402 -0.001952 0.000427 7 H 0.008609 -0.001109 0.002269 -0.001238 0.000134 8 C 0.003508 -0.001829 0.001321 0.000223 -0.000258 9 H 0.002137 0.000464 0.000535 -0.000194 0.000012 10 H 0.000974 0.000078 -0.000003 -0.000362 0.000067 11 C 0.000181 -0.000234 -0.001224 0.000648 -0.000030 12 H 0.000035 -0.000025 -0.000142 0.000156 -0.000039 13 H 0.000053 -0.000086 -0.000331 0.000163 -0.000034 14 H -0.000144 0.000033 0.000088 -0.000059 0.000020 15 C -0.033232 0.001873 -0.002435 -0.000306 -0.000231 16 H -0.000995 0.001816 0.000353 -0.000286 0.000079 17 H 0.008064 -0.009063 -0.000844 0.000717 -0.000081 18 H -0.004516 0.003578 0.000019 -0.000181 -0.000022 19 O 0.445495 -0.162474 0.000998 0.000014 0.000013 20 O -0.162474 0.884632 -0.000480 -0.000029 -0.000006 21 O 0.000998 -0.000480 -0.000690 -0.000715 0.000107 22 O 0.000014 -0.000029 -0.000715 0.000942 -0.000378 23 H 0.000013 -0.000006 0.000107 -0.000378 0.000294 Mulliken charges and spin densities: 1 2 1 H 0.222539 -0.000118 2 C -1.546713 -0.002636 3 H 0.287607 0.000833 4 H 0.288541 -0.003226 5 C 1.730679 -0.008339 6 C 0.974368 0.011670 7 H 0.495654 0.002698 8 C -0.522679 0.000635 9 H 0.430247 0.000120 10 H 0.199093 0.000530 11 C -1.192332 -0.000004 12 H 0.289987 0.000168 13 H 0.240785 -0.000094 14 H 0.272554 -0.000003 15 C -1.442851 -0.002084 16 H 0.316402 0.000429 17 H 0.250216 0.000282 18 H 0.248729 -0.002648 19 O -0.329506 0.286091 20 O -0.442879 0.716392 21 O -0.624623 -0.000996 22 O -0.267461 0.000301 23 H 0.121641 -0.000001 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.748025 -0.005147 5 C 1.730679 -0.008339 6 C 1.470022 0.014368 8 C 0.106662 0.001286 11 C -0.389006 0.000067 15 C -0.627504 -0.004022 19 O -0.329506 0.286091 20 O -0.442879 0.716392 21 O -0.624623 -0.000996 22 O -0.145819 0.000300 Electronic spatial extent (au): = 1624.5655 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.9058 Y= 0.8814 Z= 0.6695 Tot= 3.1094 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.1839 YY= -62.9587 ZZ= -60.3867 XY= -3.4212 XZ= 1.2513 YZ= 0.4050 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3408 YY= -1.1156 ZZ= 1.4564 XY= -3.4212 XZ= 1.2513 YZ= 0.4050 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 34.2694 YYY= 5.7189 ZZZ= -3.0051 XYY= 10.2095 XXY= 25.2013 XXZ= 5.7073 XZZ= -3.5634 YZZ= -1.0761 YYZ= 2.3724 XYZ= 3.8359 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1162.7700 YYYY= -589.1384 ZZZZ= -286.7502 XXXY= 48.0334 XXXZ= 14.4536 YYYX= 37.3599 YYYZ= 1.9603 ZZZX= 4.8553 ZZZY= 4.4349 XXYY= -279.6352 XXZZ= -243.1802 YYZZ= -145.9497 XXYZ= 3.9026 YYXZ= 5.5310 ZZXY= 9.2750 N-N= 6.080578936639D+02 E-N=-2.473825719982D+03 KE= 5.337071788772D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00020 -0.90980 -0.32464 -0.30348 2 C(13) 0.00296 3.32502 1.18645 1.10911 3 H(1) -0.00034 -1.54173 -0.55013 -0.51427 4 H(1) -0.00017 -0.76155 -0.27174 -0.25403 5 C(13) -0.00863 -9.70040 -3.46134 -3.23571 6 C(13) -0.00161 -1.81067 -0.64609 -0.60397 7 H(1) -0.00010 -0.43973 -0.15691 -0.14668 8 C(13) 0.00035 0.38917 0.13887 0.12981 9 H(1) 0.00014 0.60902 0.21731 0.20315 10 H(1) 0.00008 0.37420 0.13352 0.12482 11 C(13) 0.00000 0.00456 0.00163 0.00152 12 H(1) 0.00004 0.18772 0.06698 0.06262 13 H(1) 0.00001 0.04288 0.01530 0.01430 14 H(1) 0.00000 0.01032 0.00368 0.00344 15 C(13) 0.00192 2.15646 0.76948 0.71932 16 H(1) -0.00048 -2.14920 -0.76689 -0.71690 17 H(1) -0.00023 -1.01432 -0.36193 -0.33834 18 H(1) -0.00009 -0.38719 -0.13816 -0.12915 19 O(17) 0.03918 -23.75178 -8.47522 -7.92274 20 O(17) 0.03870 -23.46070 -8.37136 -7.82565 21 O(17) 0.00014 -0.08198 -0.02925 -0.02735 22 O(17) -0.00001 0.00406 0.00145 0.00135 23 H(1) 0.00000 0.01650 0.00589 0.00550 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.003977 0.003107 0.000870 2 Atom -0.002806 0.014232 -0.011426 3 Atom -0.001507 0.004874 -0.003366 4 Atom -0.005962 0.013767 -0.007805 5 Atom 0.000798 0.004456 -0.005254 6 Atom 0.007390 -0.003452 -0.003937 7 Atom 0.007578 -0.005024 -0.002554 8 Atom 0.006320 -0.002884 -0.003436 9 Atom 0.007406 -0.003625 -0.003781 10 Atom 0.002963 -0.001975 -0.000987 11 Atom 0.002484 -0.001245 -0.001240 12 Atom 0.001638 -0.000820 -0.000818 13 Atom 0.002112 -0.001054 -0.001058 14 Atom 0.001508 -0.000710 -0.000798 15 Atom -0.005828 -0.003761 0.009590 16 Atom -0.000828 0.001531 -0.000702 17 Atom -0.000797 -0.004095 0.004892 18 Atom -0.005467 0.003076 0.002392 19 Atom -0.728465 -0.453950 1.182415 20 Atom -1.318654 -0.905861 2.224515 21 Atom -0.000496 0.001128 -0.000632 22 Atom 0.000634 -0.000016 -0.000618 23 Atom 0.000879 -0.000119 -0.000759 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.002997 -0.002368 -0.006608 2 Atom -0.006626 0.003460 -0.009274 3 Atom 0.003088 0.000054 -0.000650 4 Atom 0.000422 -0.000737 -0.004168 5 Atom 0.008575 0.001525 0.001650 6 Atom 0.006241 -0.001048 -0.000364 7 Atom 0.002723 -0.005634 -0.001430 8 Atom 0.001189 0.001793 0.000211 9 Atom -0.003541 0.003510 -0.001371 10 Atom 0.000685 0.002060 0.000374 11 Atom -0.000380 -0.000067 -0.000018 12 Atom 0.000149 -0.000124 -0.000012 13 Atom -0.000810 -0.000709 0.000168 14 Atom -0.000546 0.000275 -0.000070 15 Atom 0.003181 -0.001905 0.012971 16 Atom 0.003330 0.001887 0.003356 17 Atom 0.002231 0.006616 0.003380 18 Atom 0.002688 0.002417 0.010994 19 Atom -0.161152 0.501752 -0.785822 20 Atom -0.359656 0.908308 -1.482729 21 Atom -0.000166 0.001903 0.000053 22 Atom 0.001756 0.000564 0.000869 23 Atom 0.001016 0.000176 0.000116 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0051 -2.710 -0.967 -0.904 0.9150 -0.3962 -0.0758 1 H(1) Bbb -0.0047 -2.494 -0.890 -0.832 0.3016 0.5470 0.7809 Bcc 0.0098 5.203 1.857 1.736 0.2679 0.7374 -0.6200 Baa -0.0146 -1.957 -0.698 -0.653 -0.1233 0.2782 0.9526 2 C(13) Bbb -0.0051 -0.681 -0.243 -0.227 0.9420 0.3349 0.0241 Bcc 0.0197 2.638 0.941 0.880 -0.3123 0.9002 -0.3034 Baa -0.0035 -1.876 -0.669 -0.626 -0.3137 0.1877 0.9308 3 H(1) Bbb -0.0026 -1.410 -0.503 -0.470 0.8734 -0.3276 0.3604 Bcc 0.0062 3.286 1.173 1.096 0.3726 0.9260 -0.0611 Baa -0.0087 -4.660 -1.663 -1.554 0.2284 0.1732 0.9580 4 H(1) Bbb -0.0058 -3.108 -1.109 -1.037 0.9732 -0.0677 -0.2198 Bcc 0.0146 7.768 2.772 2.591 0.0268 0.9826 -0.1840 Baa -0.0062 -0.829 -0.296 -0.276 0.7750 -0.5898 -0.2269 5 C(13) Bbb -0.0055 -0.740 -0.264 -0.247 0.0974 -0.2434 0.9650 Bcc 0.0117 1.569 0.560 0.523 0.6244 0.7700 0.1312 Baa -0.0063 -0.846 -0.302 -0.282 -0.4172 0.9077 -0.0450 6 C(13) Bbb -0.0040 -0.539 -0.192 -0.180 0.0515 0.0730 0.9960 Bcc 0.0103 1.385 0.494 0.462 0.9074 0.4132 -0.0772 Baa -0.0057 -3.033 -1.082 -1.012 -0.0447 0.9366 0.3475 7 H(1) Bbb -0.0050 -2.670 -0.953 -0.891 0.4429 -0.2932 0.8473 Bcc 0.0107 5.703 2.035 1.902 0.8955 0.1917 -0.4017 Baa -0.0038 -0.504 -0.180 -0.168 -0.1754 0.0013 0.9845 8 C(13) Bbb -0.0030 -0.407 -0.145 -0.136 -0.1217 0.9923 -0.0230 Bcc 0.0068 0.911 0.325 0.304 0.9770 0.1238 0.1738 Baa -0.0051 -2.711 -0.967 -0.904 -0.0348 0.6391 0.7684 9 H(1) Bbb -0.0044 -2.361 -0.843 -0.788 0.3866 0.7176 -0.5794 Bcc 0.0095 5.072 1.810 1.692 0.9216 -0.2769 0.2720 Baa -0.0021 -1.121 -0.400 -0.374 0.0056 0.9447 -0.3279 10 H(1) Bbb -0.0018 -0.983 -0.351 -0.328 -0.4117 0.3010 0.8601 Bcc 0.0039 2.104 0.751 0.702 0.9113 0.1302 0.3907 Baa -0.0013 -0.174 -0.062 -0.058 0.0980 0.9019 0.4207 11 C(13) Bbb -0.0012 -0.165 -0.059 -0.055 -0.0267 -0.4202 0.9071 Bcc 0.0025 0.339 0.121 0.113 0.9948 -0.1001 -0.0171 Baa -0.0008 -0.444 -0.158 -0.148 -0.0237 0.8419 0.5391 12 H(1) Bbb -0.0008 -0.438 -0.156 -0.146 0.0746 -0.5362 0.8408 Bcc 0.0017 0.882 0.315 0.294 0.9969 0.0602 -0.0501 Baa -0.0012 -0.667 -0.238 -0.222 0.2459 0.9674 0.0604 13 H(1) Bbb -0.0012 -0.645 -0.230 -0.215 0.1824 -0.1074 0.9773 Bcc 0.0025 1.312 0.468 0.438 0.9520 -0.2293 -0.2029 Baa -0.0008 -0.448 -0.160 -0.150 0.1399 0.8537 0.5017 14 H(1) Bbb -0.0008 -0.441 -0.158 -0.147 -0.2108 -0.4693 0.8575 Bcc 0.0017 0.890 0.318 0.297 0.9675 -0.2257 0.1143 Baa -0.0135 -1.808 -0.645 -0.603 -0.4364 0.7683 -0.4682 15 C(13) Bbb -0.0040 -0.541 -0.193 -0.180 0.8997 0.3719 -0.2283 Bcc 0.0175 2.349 0.838 0.783 0.0013 0.5209 0.8536 Baa -0.0034 -1.818 -0.649 -0.606 -0.5411 0.6908 -0.4796 16 H(1) Bbb -0.0027 -1.415 -0.505 -0.472 -0.6874 -0.0348 0.7254 Bcc 0.0061 3.233 1.154 1.078 0.4845 0.7222 0.4937 Baa -0.0052 -2.789 -0.995 -0.930 -0.1923 0.9617 -0.1955 17 H(1) Bbb -0.0052 -2.750 -0.981 -0.917 0.8261 0.0511 -0.5612 Bcc 0.0104 5.539 1.976 1.848 0.5297 0.2694 0.8042 Baa -0.0083 -4.414 -1.575 -1.472 0.0610 -0.7019 0.7097 18 H(1) Bbb -0.0061 -3.263 -1.164 -1.089 0.9820 -0.0853 -0.1688 Bcc 0.0144 7.678 2.740 2.561 0.1790 0.7072 0.6840 Baa -0.8613 62.320 22.237 20.788 0.9045 -0.2734 -0.3272 19 O(17) Bbb -0.7553 54.650 19.501 18.229 0.3660 0.8916 0.2668 Bcc 1.6165 -116.970 -41.738 -39.017 0.2188 -0.3611 0.9065 Baa -1.5380 111.288 39.710 37.122 0.9745 0.0349 -0.2215 20 O(17) Bbb -1.4966 108.290 38.641 36.122 0.0484 0.9319 0.3595 Bcc 3.0346 -219.578 -78.351 -73.243 0.2190 -0.3611 0.9065 Baa -0.0025 0.179 0.064 0.060 -0.6944 -0.0425 0.7183 21 O(17) Bbb 0.0011 -0.080 -0.029 -0.027 0.2110 0.9423 0.2598 Bcc 0.0014 -0.099 -0.035 -0.033 0.6879 -0.3319 0.6454 Baa -0.0016 0.116 0.042 0.039 -0.5057 0.7704 -0.3883 22 O(17) Bbb -0.0008 0.059 0.021 0.020 -0.4835 0.1197 0.8671 Bcc 0.0024 -0.175 -0.062 -0.058 0.7145 0.6263 0.3119 Baa -0.0008 -0.416 -0.148 -0.139 0.0220 -0.2058 0.9783 23 H(1) Bbb -0.0008 -0.401 -0.143 -0.134 -0.5342 0.8247 0.1855 Bcc 0.0015 0.817 0.291 0.272 0.8451 0.5267 0.0918 --------------------------------------------------------------------------------- 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 -0.000097587 0.000237050 0.003841729 2 6 0.000911324 -0.000857347 0.000711117 3 1 -0.001165909 -0.003386836 -0.000175097 4 1 0.003663336 -0.000607723 -0.000210831 5 6 -0.003459293 -0.005071475 -0.000909358 6 6 0.002869314 0.004781000 -0.000929921 7 1 -0.000216783 0.000708587 0.003221873 8 6 -0.000325371 0.000512068 -0.000690874 9 1 0.001949701 0.003198758 -0.000975621 10 1 -0.000854238 -0.001153087 -0.003284577 11 6 -0.000684903 0.000339248 0.000155675 12 1 -0.002881377 -0.002418868 0.001033564 13 1 0.000210579 0.002210809 0.003478702 14 1 -0.002267407 0.002774841 -0.002400677 15 6 0.000628509 -0.000189638 -0.001292926 16 1 -0.001555814 -0.002983026 -0.001595812 17 1 -0.000962106 0.002341025 -0.002582459 18 1 0.003418697 -0.000471139 -0.001259045 19 8 -0.014903416 0.006505335 0.006282577 20 8 0.020945996 0.001845624 -0.004310596 21 8 -0.001656888 0.001384355 0.016171190 22 8 0.008103897 -0.007502165 -0.015119169 23 1 -0.011670260 -0.002197395 0.000840536 ------------------------------------------------------------------- Cartesian Forces: Max 0.020945996 RMS 0.005065858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021397276 RMS 0.003758554 Search for a local minimum. Step number 1 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00266 0.00322 0.00360 0.00424 Eigenvalues --- 0.00424 0.00427 0.01246 0.03264 0.03497 Eigenvalues --- 0.03497 0.04583 0.04817 0.05416 0.05505 Eigenvalues --- 0.05590 0.05633 0.05779 0.05799 0.06149 Eigenvalues --- 0.07243 0.07958 0.08357 0.12222 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16157 Eigenvalues --- 0.17236 0.18507 0.20851 0.21923 0.25000 Eigenvalues --- 0.25000 0.27054 0.29100 0.29357 0.29813 Eigenvalues --- 0.29828 0.31572 0.33712 0.33986 0.34028 Eigenvalues --- 0.34142 0.34144 0.34199 0.34211 0.34365 Eigenvalues --- 0.34366 0.34413 0.34449 0.34479 0.36239 Eigenvalues --- 0.40462 0.52617 0.62295 RFO step: Lambda=-4.30191551D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04338336 RMS(Int)= 0.00161738 Iteration 2 RMS(Cart)= 0.00157532 RMS(Int)= 0.00002206 Iteration 3 RMS(Cart)= 0.00000150 RMS(Int)= 0.00002204 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06975 -0.00379 0.00000 -0.01095 -0.01095 2.05880 R2 2.06578 -0.00352 0.00000 -0.01009 -0.01009 2.05569 R3 2.06717 -0.00367 0.00000 -0.01054 -0.01054 2.05663 R4 2.88338 -0.00702 0.00000 -0.02320 -0.02320 2.86018 R5 2.94255 -0.00793 0.00000 -0.02885 -0.02885 2.91369 R6 2.88308 -0.00700 0.00000 -0.02312 -0.02312 2.85996 R7 2.84934 -0.01038 0.00000 -0.03245 -0.03245 2.81689 R8 2.07818 -0.00322 0.00000 -0.00942 -0.00942 2.06877 R9 2.89264 -0.00748 0.00000 -0.02512 -0.02512 2.86752 R10 2.70931 -0.01000 0.00000 -0.02445 -0.02445 2.68486 R11 2.07283 -0.00384 0.00000 -0.01114 -0.01114 2.06169 R12 2.06996 -0.00355 0.00000 -0.01026 -0.01026 2.05971 R13 2.89794 -0.00667 0.00000 -0.02258 -0.02258 2.87536 R14 2.07088 -0.00384 0.00000 -0.01110 -0.01110 2.05978 R15 2.07355 -0.00409 0.00000 -0.01187 -0.01187 2.06167 R16 2.07091 -0.00430 0.00000 -0.01244 -0.01244 2.05847 R17 2.06529 -0.00366 0.00000 -0.01048 -0.01048 2.05481 R18 2.06718 -0.00354 0.00000 -0.01018 -0.01018 2.05700 R19 2.06639 -0.00363 0.00000 -0.01041 -0.01041 2.05597 R20 2.49169 -0.02140 0.00000 -0.03411 -0.03411 2.45758 R21 2.77009 -0.01758 0.00000 -0.04795 -0.04795 2.72213 R22 1.84013 -0.01188 0.00000 -0.02240 -0.02240 1.81773 A1 1.88958 0.00070 0.00000 0.00416 0.00415 1.89373 A2 1.90018 0.00071 0.00000 0.00492 0.00492 1.90510 A3 1.94093 -0.00065 0.00000 -0.00370 -0.00371 1.93722 A4 1.90296 0.00060 0.00000 0.00319 0.00318 1.90614 A5 1.91792 -0.00074 0.00000 -0.00481 -0.00482 1.91310 A6 1.91172 -0.00058 0.00000 -0.00345 -0.00346 1.90826 A7 1.94944 -0.00001 0.00000 -0.00162 -0.00164 1.94780 A8 1.96162 0.00032 0.00000 0.00055 0.00052 1.96214 A9 1.87803 0.00012 0.00000 0.00492 0.00492 1.88295 A10 2.02280 -0.00063 0.00000 -0.00685 -0.00685 2.01595 A11 1.74458 0.00028 0.00000 0.00302 0.00303 1.74761 A12 1.88818 -0.00003 0.00000 0.00144 0.00144 1.88962 A13 1.84845 0.00039 0.00000 0.00531 0.00533 1.85378 A14 2.02210 -0.00184 0.00000 -0.01327 -0.01333 2.00877 A15 1.94929 0.00108 0.00000 0.00047 0.00033 1.94961 A16 1.90247 0.00072 0.00000 0.00727 0.00731 1.90979 A17 1.74044 0.00014 0.00000 0.01096 0.01096 1.75140 A18 1.97399 -0.00013 0.00000 -0.00561 -0.00570 1.96829 A19 1.88275 0.00020 0.00000 -0.00030 -0.00028 1.88247 A20 1.90635 0.00026 0.00000 -0.00259 -0.00260 1.90375 A21 1.97034 -0.00168 0.00000 -0.00880 -0.00881 1.96154 A22 1.86435 -0.00014 0.00000 0.00355 0.00353 1.86788 A23 1.91385 0.00087 0.00000 0.00709 0.00708 1.92093 A24 1.92280 0.00055 0.00000 0.00167 0.00163 1.92443 A25 1.94803 -0.00082 0.00000 -0.00553 -0.00554 1.94248 A26 1.94185 -0.00059 0.00000 -0.00366 -0.00367 1.93818 A27 1.93160 -0.00015 0.00000 -0.00034 -0.00034 1.93126 A28 1.87748 0.00063 0.00000 0.00269 0.00267 1.88015 A29 1.88257 0.00053 0.00000 0.00339 0.00339 1.88596 A30 1.87949 0.00050 0.00000 0.00406 0.00406 1.88355 A31 1.91308 -0.00073 0.00000 -0.00463 -0.00464 1.90845 A32 1.94903 -0.00077 0.00000 -0.00478 -0.00479 1.94424 A33 1.91180 -0.00050 0.00000 -0.00277 -0.00278 1.90902 A34 1.89481 0.00073 0.00000 0.00395 0.00393 1.89874 A35 1.90302 0.00063 0.00000 0.00396 0.00395 1.90697 A36 1.89144 0.00070 0.00000 0.00463 0.00462 1.89606 A37 1.98219 -0.00424 0.00000 -0.01666 -0.01666 1.96553 A38 1.90170 -0.00303 0.00000 -0.01192 -0.01192 1.88977 A39 1.73948 -0.00070 0.00000 -0.00426 -0.00426 1.73521 D1 0.84736 0.00028 0.00000 0.00350 0.00351 0.85087 D2 -3.12768 -0.00033 0.00000 -0.00716 -0.00717 -3.13485 D3 -1.05070 -0.00010 0.00000 -0.00188 -0.00188 -1.05258 D4 -1.24459 0.00030 0.00000 0.00384 0.00384 -1.24075 D5 1.06355 -0.00031 0.00000 -0.00683 -0.00684 1.05671 D6 3.14053 -0.00008 0.00000 -0.00155 -0.00155 3.13898 D7 2.94847 0.00038 0.00000 0.00501 0.00502 2.95348 D8 -1.02658 -0.00024 0.00000 -0.00565 -0.00566 -1.03224 D9 1.05040 -0.00001 0.00000 -0.00037 -0.00037 1.05003 D10 -1.13349 -0.00051 0.00000 -0.02661 -0.02661 -1.16011 D11 3.03858 -0.00057 0.00000 -0.03151 -0.03149 3.00709 D12 0.74437 0.00031 0.00000 -0.01103 -0.01103 0.73334 D13 2.87272 -0.00038 0.00000 -0.01941 -0.01943 2.85329 D14 0.76161 -0.00044 0.00000 -0.02431 -0.02431 0.73730 D15 -1.53261 0.00045 0.00000 -0.00383 -0.00384 -1.53645 D16 0.84914 -0.00024 0.00000 -0.02007 -0.02007 0.82907 D17 -1.26197 -0.00030 0.00000 -0.02496 -0.02495 -1.28692 D18 2.72700 0.00058 0.00000 -0.00448 -0.00448 2.72252 D19 -1.13158 0.00016 0.00000 0.00275 0.00275 -1.12883 D20 3.05111 0.00023 0.00000 0.00397 0.00397 3.05508 D21 0.95570 0.00018 0.00000 0.00308 0.00308 0.95878 D22 1.13958 -0.00014 0.00000 -0.00557 -0.00557 1.13401 D23 -0.96092 -0.00007 0.00000 -0.00434 -0.00434 -0.96526 D24 -3.05633 -0.00012 0.00000 -0.00524 -0.00524 -3.06157 D25 3.08058 -0.00016 0.00000 -0.00460 -0.00460 3.07598 D26 0.98009 -0.00009 0.00000 -0.00337 -0.00338 0.97671 D27 -1.11532 -0.00014 0.00000 -0.00427 -0.00427 -1.11959 D28 -1.12696 -0.00012 0.00000 -0.00485 -0.00484 -1.13180 D29 3.11928 -0.00027 0.00000 -0.00615 -0.00615 3.11313 D30 0.99644 0.00032 0.00000 -0.00050 -0.00050 0.99594 D31 0.81297 0.00012 0.00000 0.01863 0.01859 0.83156 D32 -1.20726 0.00003 0.00000 0.01596 0.01593 -1.19133 D33 2.93039 0.00029 0.00000 0.02176 0.02171 2.95211 D34 -1.26885 0.00030 0.00000 0.01516 0.01516 -1.25369 D35 2.99411 0.00021 0.00000 0.01249 0.01250 3.00661 D36 0.84857 0.00047 0.00000 0.01829 0.01829 0.86686 D37 3.09552 -0.00022 0.00000 0.00066 0.00069 3.09621 D38 1.07530 -0.00031 0.00000 -0.00202 -0.00197 1.07333 D39 -1.07024 -0.00005 0.00000 0.00378 0.00382 -1.06642 D40 1.20746 -0.00079 0.00000 -0.00681 -0.00684 1.20062 D41 -3.12873 0.00009 0.00000 0.00477 0.00479 -3.12394 D42 -1.11096 0.00095 0.00000 0.01705 0.01707 -1.09389 D43 1.03479 -0.00012 0.00000 -0.00270 -0.00269 1.03210 D44 -1.06261 0.00005 0.00000 0.00015 0.00015 -1.06246 D45 3.13167 -0.00010 0.00000 -0.00233 -0.00232 3.12935 D46 3.13450 -0.00036 0.00000 -0.00394 -0.00395 3.13054 D47 1.03710 -0.00020 0.00000 -0.00110 -0.00112 1.03598 D48 -1.05180 -0.00034 0.00000 -0.00357 -0.00358 -1.05539 D49 -1.10156 0.00031 0.00000 0.00561 0.00562 -1.09594 D50 3.08422 0.00048 0.00000 0.00846 0.00846 3.09268 D51 0.99532 0.00033 0.00000 0.00598 0.00599 1.00131 D52 2.23992 -0.00117 0.00000 -0.13741 -0.13741 2.10251 Item Value Threshold Converged? Maximum Force 0.021397 0.000450 NO RMS Force 0.003759 0.000300 NO Maximum Displacement 0.282778 0.001800 NO RMS Displacement 0.043496 0.001200 NO Predicted change in Energy=-2.229976D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.354347 1.079348 -1.921958 2 6 0 -1.487955 1.292582 -0.861945 3 1 0 -1.009911 2.243784 -0.638220 4 1 0 -2.551647 1.366252 -0.643825 5 6 0 -0.875625 0.203053 -0.008256 6 6 0 0.560952 -0.130514 -0.458045 7 1 0 0.473800 -0.574750 -1.454801 8 6 0 1.316538 -1.079880 0.453207 9 1 0 0.661744 -1.924249 0.673574 10 1 0 1.520420 -0.578779 1.399420 11 6 0 2.613025 -1.573926 -0.171481 12 1 0 3.278621 -0.744464 -0.410328 13 1 0 2.419317 -2.120982 -1.095314 14 1 0 3.137634 -2.242337 0.510117 15 6 0 -1.051225 0.462567 1.472377 16 1 0 -0.502522 1.359840 1.748374 17 1 0 -0.682934 -0.370758 2.068032 18 1 0 -2.107293 0.606215 1.690953 19 8 0 -1.559240 -1.078787 -0.342253 20 8 0 -2.819013 -1.072645 -0.019415 21 8 0 1.301084 1.042668 -0.765335 22 8 0 1.537604 1.761554 0.460339 23 1 0 2.499484 1.766818 0.456670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089471 0.000000 3 H 1.767068 1.087826 0.000000 4 H 1.774673 1.088322 1.773991 0.000000 5 C 2.158546 1.513542 2.139970 2.136827 0.000000 6 C 2.697253 2.527125 2.852607 3.458771 1.541859 7 H 2.509262 2.772524 3.288212 3.684901 2.125657 8 C 4.175799 3.901716 4.201229 4.706368 2.581558 9 H 4.452303 4.162575 4.678433 4.784226 2.711790 10 H 4.695233 4.203104 4.303651 4.953758 2.886839 11 C 5.083706 5.050905 5.283788 5.961676 3.918542 12 H 5.203432 5.203245 5.231927 6.204971 4.279860 13 H 5.016571 5.193617 5.569535 6.088934 4.176060 14 H 6.093149 5.981161 6.216598 6.835306 4.728096 15 C 3.463207 2.515694 2.762075 2.747038 1.513425 16 H 3.778308 2.790943 2.595117 3.149852 2.136143 17 H 4.298095 3.464033 3.777108 3.723367 2.162720 18 H 3.720740 2.715137 3.051382 2.495255 2.137020 19 O 2.682349 2.428694 3.380657 2.655943 1.490636 20 O 3.224281 2.841808 3.828116 2.531717 2.324712 21 O 2.896625 2.801880 2.607592 3.868205 2.452791 22 O 3.808428 3.335023 2.815885 4.254106 2.910701 23 H 4.580665 4.226501 3.707038 5.185119 3.748716 6 7 8 9 10 6 C 0.000000 7 H 1.094743 0.000000 8 C 1.517428 2.146127 0.000000 9 H 2.123253 2.527143 1.090997 0.000000 10 H 2.138153 3.040067 1.089949 1.753415 0.000000 11 C 2.525185 2.687293 1.521576 2.155073 2.156811 12 H 2.786563 2.997790 2.169785 3.068351 2.528618 13 H 2.796711 2.510996 2.167472 2.501346 3.067590 14 H 3.469355 3.706449 2.161235 2.501585 2.484687 15 C 2.584065 3.459783 3.004023 3.044543 2.775443 16 H 2.867127 3.867321 3.307366 3.646361 2.823527 17 H 2.825957 3.713488 2.666158 2.483144 2.311943 18 H 3.504354 4.237038 4.012175 3.886627 3.827467 19 O 2.325477 2.371723 2.983766 2.584469 3.573197 20 O 3.536124 3.626410 4.162476 3.649813 4.592132 21 O 1.420767 1.943143 2.447507 3.358840 2.713551 22 O 2.318880 3.202774 2.850030 3.794436 2.521771 23 H 2.862600 3.638689 3.082703 4.128959 2.710934 11 12 13 14 15 11 C 0.000000 12 H 1.089988 0.000000 13 H 1.090991 1.761366 0.000000 14 H 1.089295 1.763724 1.762985 0.000000 15 C 4.502922 4.873302 5.031146 5.078287 0.000000 16 H 4.690358 4.835817 5.360954 5.268747 1.087358 17 H 4.162496 4.687839 4.763822 4.530634 1.088520 18 H 5.522959 5.936984 5.974201 6.084232 1.087975 19 O 4.205011 4.849876 4.181170 4.913350 2.434488 20 O 5.457237 6.118958 5.449465 6.093458 2.776219 21 O 2.986706 2.688963 3.371648 3.973783 3.298064 22 O 3.561061 3.173221 4.274525 4.312044 3.068163 23 H 3.401182 2.768624 4.186893 4.059977 3.916665 16 17 18 19 20 16 H 0.000000 17 H 1.769096 0.000000 18 H 1.773848 1.767898 0.000000 19 O 3.381460 2.660580 2.696946 0.000000 20 O 3.795812 3.068047 2.500095 1.300496 0.000000 21 O 3.110036 3.736584 4.223846 3.586227 4.691071 22 O 2.445920 3.473071 4.016777 4.278100 5.219479 23 H 3.293352 4.158545 4.908446 5.020855 6.047777 21 22 23 21 O 0.000000 22 O 1.440492 0.000000 23 H 1.858454 0.961901 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 -1.356608 1.103544 -1.900015 2 6 0 -1.491774 1.298731 -0.836728 3 1 0 -1.017827 2.248091 -0.597030 4 1 0 -2.555901 1.364390 -0.618172 5 6 0 -0.875465 0.197832 -0.000670 6 6 0 0.562770 -0.122326 -0.454883 7 1 0 0.478097 -0.550438 -1.458882 8 6 0 1.321714 -1.083436 0.441140 9 1 0 0.670294 -1.934026 0.647109 10 1 0 1.522912 -0.597151 1.395621 11 6 0 2.620638 -1.561749 -0.190689 12 1 0 3.282935 -0.725714 -0.415373 13 1 0 2.429791 -2.094309 -1.123544 14 1 0 3.147587 -2.239119 0.480176 15 6 0 -1.053082 0.432189 1.483912 16 1 0 -0.508287 1.327059 1.775037 17 1 0 -0.681711 -0.409304 2.066019 18 1 0 -2.109876 0.567840 1.704082 19 8 0 -1.553538 -1.081153 -0.356216 20 8 0 -2.813530 -1.085549 -0.034207 21 8 0 1.298217 1.058815 -0.742286 22 8 0 1.530971 1.758386 0.495229 23 1 0 2.492823 1.767694 0.492324 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8468344 0.9821618 0.7945167 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 615.4744425878 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 = 615.4580689293 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.21D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p47.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.006456 -0.000785 -0.001915 Ang= -0.78 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.181123600 A.U. after 17 cycles NFock= 17 Conv=0.44D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000033285 0.000206851 -0.000066292 2 6 -0.000334818 0.000678858 -0.000151684 3 1 -0.000284116 0.000009088 -0.000157931 4 1 0.000032177 0.000259306 -0.000144760 5 6 -0.000640000 -0.004069229 -0.001679330 6 6 0.001268582 0.002308697 -0.001821128 7 1 -0.000403553 -0.000833201 0.000415243 8 6 0.000418182 -0.001085567 -0.000440503 9 1 0.000271383 -0.000048581 0.000198371 10 1 -0.000184836 -0.000465186 -0.000023531 11 6 0.000232502 -0.000702591 0.000628374 12 1 0.000193529 -0.000093336 -0.000193226 13 1 0.000209058 0.000132515 -0.000023292 14 1 0.000348364 -0.000011750 -0.000292548 15 6 -0.000383848 0.000660413 0.001176999 16 1 -0.000302966 -0.000354073 0.000166233 17 1 -0.000476635 0.000283185 0.000221233 18 1 0.000171657 0.000042583 0.000225253 19 8 -0.004769153 0.003326002 0.002462396 20 8 0.003187349 -0.001899954 -0.001636780 21 8 -0.001258076 0.001638705 0.005918676 22 8 0.003045662 -0.001195969 -0.007121712 23 1 -0.000307159 0.001213234 0.002339938 ------------------------------------------------------------------- Cartesian Forces: Max 0.007121712 RMS 0.001710403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007875968 RMS 0.001253640 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= -2.07D-03 DEPred=-2.23D-03 R= 9.30D-01 TightC=F SS= 1.41D+00 RLast= 1.92D-01 DXNew= 5.0454D-01 5.7643D-01 Trust test= 9.30D-01 RLast= 1.92D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00266 0.00322 0.00359 0.00424 Eigenvalues --- 0.00425 0.00431 0.01245 0.03485 0.03550 Eigenvalues --- 0.03574 0.04586 0.04839 0.05464 0.05521 Eigenvalues --- 0.05638 0.05672 0.05823 0.05838 0.06129 Eigenvalues --- 0.07220 0.07864 0.08278 0.12155 0.15643 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16123 0.16239 Eigenvalues --- 0.17194 0.18164 0.20764 0.21926 0.23485 Eigenvalues --- 0.25059 0.27385 0.29170 0.29524 0.29810 Eigenvalues --- 0.30428 0.32609 0.33740 0.34001 0.34056 Eigenvalues --- 0.34142 0.34162 0.34201 0.34281 0.34361 Eigenvalues --- 0.34395 0.34431 0.34458 0.34911 0.36421 Eigenvalues --- 0.42915 0.52621 0.59508 RFO step: Lambda=-8.36606248D-04 EMin= 2.29752553D-03 Quartic linear search produced a step of -0.05085. Iteration 1 RMS(Cart)= 0.03066443 RMS(Int)= 0.00070939 Iteration 2 RMS(Cart)= 0.00083661 RMS(Int)= 0.00003278 Iteration 3 RMS(Cart)= 0.00000198 RMS(Int)= 0.00003274 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05880 0.00002 0.00056 -0.00249 -0.00193 2.05687 R2 2.05569 -0.00015 0.00051 -0.00275 -0.00224 2.05345 R3 2.05663 -0.00004 0.00054 -0.00257 -0.00203 2.05460 R4 2.86018 0.00137 0.00118 -0.00104 0.00014 2.86032 R5 2.91369 0.00351 0.00147 0.00552 0.00698 2.92068 R6 2.85996 0.00197 0.00118 0.00087 0.00204 2.86200 R7 2.81689 -0.00068 0.00165 -0.00959 -0.00794 2.80896 R8 2.06877 -0.00001 0.00048 -0.00221 -0.00173 2.06703 R9 2.86752 0.00207 0.00128 0.00082 0.00210 2.86962 R10 2.68486 0.00189 0.00124 -0.00126 -0.00002 2.68484 R11 2.06169 -0.00009 0.00057 -0.00283 -0.00226 2.05943 R12 2.05971 -0.00027 0.00052 -0.00313 -0.00260 2.05710 R13 2.87536 0.00101 0.00115 -0.00198 -0.00083 2.87453 R14 2.05978 0.00009 0.00056 -0.00233 -0.00176 2.05801 R15 2.06167 -0.00008 0.00060 -0.00299 -0.00239 2.05929 R16 2.05847 -0.00001 0.00063 -0.00291 -0.00228 2.05619 R17 2.05481 -0.00040 0.00053 -0.00354 -0.00301 2.05180 R18 2.05700 -0.00026 0.00052 -0.00307 -0.00255 2.05445 R19 2.05597 -0.00012 0.00053 -0.00273 -0.00221 2.05377 R20 2.45758 -0.00350 0.00173 -0.01322 -0.01148 2.44610 R21 2.72213 -0.00361 0.00244 -0.02053 -0.01809 2.70404 R22 1.81773 -0.00031 0.00114 -0.00575 -0.00461 1.81312 A1 1.89373 -0.00025 -0.00021 -0.00054 -0.00076 1.89298 A2 1.90510 -0.00021 -0.00025 0.00025 0.00000 1.90510 A3 1.93722 0.00019 0.00019 0.00041 0.00060 1.93782 A4 1.90614 -0.00033 -0.00016 -0.00152 -0.00168 1.90446 A5 1.91310 0.00028 0.00025 0.00030 0.00055 1.91365 A6 1.90826 0.00031 0.00018 0.00104 0.00122 1.90948 A7 1.94780 -0.00047 0.00008 -0.00341 -0.00331 1.94449 A8 1.96214 -0.00051 -0.00003 -0.00472 -0.00474 1.95740 A9 1.88295 0.00017 -0.00025 -0.00034 -0.00059 1.88236 A10 2.01595 0.00096 0.00035 0.00552 0.00585 2.02181 A11 1.74761 0.00007 -0.00015 0.00402 0.00386 1.75147 A12 1.88962 -0.00018 -0.00007 -0.00024 -0.00034 1.88928 A13 1.85378 -0.00079 -0.00027 -0.01302 -0.01327 1.84051 A14 2.00877 0.00084 0.00068 0.00542 0.00591 2.01468 A15 1.94961 0.00081 -0.00002 0.01394 0.01380 1.96342 A16 1.90979 -0.00058 -0.00037 -0.01339 -0.01377 1.89601 A17 1.75140 0.00003 -0.00056 -0.00176 -0.00222 1.74918 A18 1.96829 -0.00051 0.00029 0.00517 0.00527 1.97355 A19 1.88247 -0.00002 0.00001 0.00094 0.00095 1.88343 A20 1.90375 -0.00006 0.00013 0.00074 0.00087 1.90462 A21 1.96154 0.00062 0.00045 0.00156 0.00201 1.96354 A22 1.86788 -0.00006 -0.00018 -0.00256 -0.00274 1.86514 A23 1.92093 -0.00030 -0.00036 -0.00049 -0.00086 1.92008 A24 1.92443 -0.00020 -0.00008 -0.00035 -0.00044 1.92399 A25 1.94248 0.00019 0.00028 -0.00052 -0.00024 1.94225 A26 1.93818 0.00009 0.00019 -0.00059 -0.00040 1.93778 A27 1.93126 0.00059 0.00002 0.00403 0.00405 1.93530 A28 1.88015 -0.00028 -0.00014 -0.00221 -0.00235 1.87781 A29 1.88596 -0.00036 -0.00017 -0.00085 -0.00103 1.88494 A30 1.88355 -0.00028 -0.00021 -0.00001 -0.00022 1.88332 A31 1.90845 0.00030 0.00024 0.00102 0.00125 1.90970 A32 1.94424 0.00054 0.00024 0.00227 0.00251 1.94675 A33 1.90902 0.00016 0.00014 -0.00027 -0.00013 1.90890 A34 1.89874 -0.00030 -0.00020 0.00029 0.00009 1.89883 A35 1.90697 -0.00028 -0.00020 -0.00119 -0.00139 1.90558 A36 1.89606 -0.00044 -0.00024 -0.00220 -0.00243 1.89363 A37 1.96553 0.00502 0.00085 0.01507 0.01591 1.98144 A38 1.88977 0.00788 0.00061 0.02693 0.02753 1.91731 A39 1.73521 0.00479 0.00022 0.02716 0.02737 1.76259 D1 0.85087 -0.00021 -0.00018 -0.00326 -0.00344 0.84743 D2 -3.13485 0.00026 0.00036 -0.00282 -0.00245 -3.13730 D3 -1.05258 -0.00016 0.00010 -0.00618 -0.00609 -1.05867 D4 -1.24075 -0.00021 -0.00020 -0.00304 -0.00324 -1.24399 D5 1.05671 0.00027 0.00035 -0.00260 -0.00225 1.05447 D6 3.13898 -0.00015 0.00008 -0.00596 -0.00588 3.13310 D7 2.95348 -0.00016 -0.00026 -0.00200 -0.00226 2.95122 D8 -1.03224 0.00032 0.00029 -0.00156 -0.00127 -1.03351 D9 1.05003 -0.00011 0.00002 -0.00493 -0.00491 1.04512 D10 -1.16011 -0.00046 0.00135 -0.04162 -0.04024 -1.20034 D11 3.00709 0.00033 0.00160 -0.01859 -0.01695 2.99014 D12 0.73334 -0.00048 0.00056 -0.04426 -0.04376 0.68958 D13 2.85329 -0.00017 0.00099 -0.03663 -0.03561 2.81768 D14 0.73730 0.00062 0.00124 -0.01360 -0.01232 0.72498 D15 -1.53645 -0.00018 0.00020 -0.03927 -0.03913 -1.57558 D16 0.82907 -0.00041 0.00102 -0.04120 -0.04017 0.78890 D17 -1.28692 0.00038 0.00127 -0.01818 -0.01688 -1.30380 D18 2.72252 -0.00042 0.00023 -0.04385 -0.04369 2.67883 D19 -1.12883 0.00003 -0.00014 -0.01138 -0.01151 -1.14035 D20 3.05508 -0.00014 -0.00020 -0.01385 -0.01405 3.04103 D21 0.95878 -0.00004 -0.00016 -0.01238 -0.01253 0.94625 D22 1.13401 -0.00024 0.00028 -0.01571 -0.01543 1.11858 D23 -0.96526 -0.00041 0.00022 -0.01819 -0.01797 -0.98323 D24 -3.06157 -0.00031 0.00027 -0.01671 -0.01645 -3.07801 D25 3.07598 0.00025 0.00023 -0.00793 -0.00770 3.06828 D26 0.97671 0.00008 0.00017 -0.01041 -0.01024 0.96647 D27 -1.11959 0.00018 0.00022 -0.00893 -0.00871 -1.12831 D28 -1.13180 0.00012 0.00025 0.01372 0.01397 -1.11784 D29 3.11313 0.00054 0.00031 0.01581 0.01612 3.12925 D30 0.99594 -0.00051 0.00003 0.00769 0.00772 1.00365 D31 0.83156 -0.00077 -0.00095 -0.00366 -0.00460 0.82696 D32 -1.19133 -0.00066 -0.00081 -0.00153 -0.00233 -1.19366 D33 2.95211 -0.00077 -0.00110 -0.00265 -0.00375 2.94836 D34 -1.25369 0.00012 -0.00077 0.01940 0.01862 -1.23507 D35 3.00661 0.00023 -0.00064 0.02153 0.02088 3.02750 D36 0.86686 0.00012 -0.00093 0.02040 0.01946 0.88632 D37 3.09621 0.00070 -0.00004 0.02655 0.02652 3.12273 D38 1.07333 0.00081 0.00010 0.02868 0.02879 1.10211 D39 -1.06642 0.00070 -0.00019 0.02756 0.02737 -1.03906 D40 1.20062 0.00083 0.00035 0.02327 0.02367 1.22429 D41 -3.12394 0.00023 -0.00024 0.01263 0.01239 -3.11155 D42 -1.09389 -0.00064 -0.00087 -0.00176 -0.00267 -1.09657 D43 1.03210 -0.00007 0.00014 -0.00107 -0.00093 1.03117 D44 -1.06246 0.00010 -0.00001 0.00247 0.00246 -1.06000 D45 3.12935 0.00000 0.00012 0.00021 0.00033 3.12968 D46 3.13054 0.00011 0.00020 0.00082 0.00102 3.13156 D47 1.03598 0.00028 0.00006 0.00436 0.00441 1.04040 D48 -1.05539 0.00018 0.00018 0.00210 0.00228 -1.05311 D49 -1.09594 -0.00027 -0.00029 -0.00285 -0.00313 -1.09908 D50 3.09268 -0.00010 -0.00043 0.00069 0.00026 3.09295 D51 1.00131 -0.00020 -0.00030 -0.00157 -0.00187 0.99944 D52 2.10251 -0.00024 0.00699 -0.08705 -0.08006 2.02245 Item Value Threshold Converged? Maximum Force 0.007876 0.000450 NO RMS Force 0.001254 0.000300 NO Maximum Displacement 0.145836 0.001800 NO RMS Displacement 0.030366 0.001200 NO Predicted change in Energy=-4.311369D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.341660 1.102968 -1.906334 2 6 0 -1.485977 1.301088 -0.845844 3 1 0 -1.010172 2.247823 -0.604824 4 1 0 -2.550701 1.374660 -0.638340 5 6 0 -0.883851 0.199257 -0.000598 6 6 0 0.558553 -0.130303 -0.447368 7 1 0 0.459313 -0.597449 -1.431434 8 6 0 1.323572 -1.074644 0.463086 9 1 0 0.675114 -1.920793 0.689366 10 1 0 1.528296 -0.572390 1.406917 11 6 0 2.619777 -1.565202 -0.163863 12 1 0 3.280084 -0.734262 -0.407939 13 1 0 2.425449 -2.113136 -1.085552 14 1 0 3.151675 -2.229321 0.514347 15 6 0 -1.075694 0.446692 1.481192 16 1 0 -0.519705 1.332058 1.774268 17 1 0 -0.730301 -0.396198 2.074639 18 1 0 -2.131281 0.603607 1.686775 19 8 0 -1.569540 -1.071657 -0.352877 20 8 0 -2.830825 -1.076180 -0.061909 21 8 0 1.299312 1.031623 -0.793430 22 8 0 1.584741 1.794301 0.383166 23 1 0 2.542334 1.740065 0.408442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088448 0.000000 3 H 1.764797 1.086641 0.000000 4 H 1.772965 1.087248 1.771092 0.000000 5 C 2.158266 1.513614 2.139549 2.136979 0.000000 6 C 2.694504 2.527404 2.853275 3.459602 1.545556 7 H 2.521994 2.780560 3.307302 3.684888 2.118046 8 C 4.178470 3.905249 4.198283 4.714045 2.590471 9 H 4.466337 4.172254 4.678940 4.798823 2.720484 10 H 4.692666 4.203653 4.294710 4.961079 2.897411 11 C 5.084125 5.053507 5.283005 5.966721 3.926242 12 H 5.194335 5.200937 5.228565 6.204731 4.286693 13 H 5.020769 5.197465 5.572482 6.093176 4.180401 14 H 6.095400 5.985125 6.214365 6.843571 4.737998 15 C 3.460747 2.512652 2.756779 2.743937 1.514507 16 H 3.778218 2.792781 2.596009 3.153956 2.136818 17 H 4.297605 3.461365 3.774745 3.716188 2.164430 18 H 3.712586 2.705005 3.035088 2.485276 2.137010 19 O 2.682192 2.424855 3.375696 2.651158 1.486437 20 O 3.219969 2.841579 3.828646 2.533251 2.328349 21 O 2.866772 2.798785 2.616951 3.868376 2.467309 22 O 3.779362 3.344104 2.813429 4.280357 2.964015 23 H 4.566125 4.241842 3.728918 5.212320 3.778908 6 7 8 9 10 6 C 0.000000 7 H 1.093827 0.000000 8 C 1.518539 2.136320 0.000000 9 H 2.124054 2.509103 1.089802 0.000000 10 H 2.138742 3.033082 1.088571 1.749568 0.000000 11 C 2.527440 2.685309 1.521138 2.153174 2.155076 12 H 2.788019 3.003832 2.168521 3.065583 2.527581 13 H 2.797178 2.506518 2.165844 2.500200 3.064504 14 H 3.472039 3.701065 2.162838 2.501834 2.485449 15 C 2.592881 3.453964 3.017860 3.049148 2.797286 16 H 2.869985 3.867558 3.302890 3.631205 2.820670 17 H 2.844708 3.707860 2.697366 2.493704 2.361812 18 H 3.511182 4.228113 4.031122 3.904263 3.854062 19 O 2.328918 2.346146 3.005978 2.616443 3.597601 20 O 3.539936 3.595801 4.187438 3.683665 4.627439 21 O 1.420758 1.940753 2.452709 3.362301 2.732548 22 O 2.333870 3.206218 2.881916 3.837070 2.579241 23 H 2.857634 3.631541 3.067727 4.119139 2.715267 11 12 13 14 15 11 C 0.000000 12 H 1.089054 0.000000 13 H 1.089728 1.758082 0.000000 14 H 1.088089 1.761335 1.760846 0.000000 15 C 4.517790 4.892470 5.039732 5.095732 0.000000 16 H 4.691143 4.844595 5.359279 5.267813 1.085767 17 H 4.195292 4.728706 4.784709 4.567777 1.087171 18 H 5.540861 5.954879 5.985840 6.108166 1.086808 19 O 4.222522 4.861658 4.193022 4.937827 2.431682 20 O 5.473445 6.130240 5.454497 6.119813 2.789406 21 O 2.980517 2.681494 3.353063 3.971811 3.340165 22 O 3.557640 3.145420 4.258167 4.319957 3.177990 23 H 3.355342 2.707960 4.134348 4.017280 3.989202 16 17 18 19 20 16 H 0.000000 17 H 1.766761 0.000000 18 H 1.770726 1.764311 0.000000 19 O 3.377091 2.655824 2.698563 0.000000 20 O 3.809518 3.072363 2.523677 1.294419 0.000000 21 O 3.161038 3.792601 4.254830 3.584437 4.694250 22 O 2.564669 3.608156 4.114118 4.324924 5.285355 23 H 3.377579 4.248526 4.976781 5.039136 6.084678 21 22 23 21 O 0.000000 22 O 1.430918 0.000000 23 H 1.868553 0.959461 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 -1.330548 1.165998 -1.858831 2 6 0 -1.476915 1.330670 -0.792914 3 1 0 -0.997078 2.266738 -0.520295 4 1 0 -2.541849 1.402951 -0.586036 5 6 0 -0.882731 0.199197 0.018099 6 6 0 0.559284 -0.123171 -0.435128 7 1 0 0.460535 -0.557942 -1.433968 8 6 0 1.316958 -1.100160 0.446564 9 1 0 0.663632 -1.949834 0.643768 10 1 0 1.521480 -0.629545 1.406605 11 6 0 2.612489 -1.576907 -0.192319 12 1 0 3.277638 -0.741923 -0.407767 13 1 0 2.418070 -2.093944 -1.131671 14 1 0 3.139112 -2.265174 0.465626 15 6 0 -1.077586 0.399860 1.506554 16 1 0 -0.518023 1.272510 1.829446 17 1 0 -0.738115 -0.463412 2.073529 18 1 0 -2.132961 0.555456 1.714216 19 8 0 -1.573750 -1.056236 -0.376711 20 8 0 -2.835871 -1.063690 -0.089455 21 8 0 1.306831 1.045492 -0.741649 22 8 0 1.592690 1.768505 0.459626 23 1 0 2.549924 1.708613 0.485738 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8466714 0.9714968 0.7863227 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 614.2254145619 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 = 614.2090172757 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.22D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p47.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 -0.005548 0.000738 0.004826 Ang= -0.85 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.181410446 A.U. after 18 cycles NFock= 18 Conv=0.21D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000075479 0.000071944 -0.000658732 2 6 -0.000011097 0.000581090 -0.000213618 3 1 0.000197277 0.000692878 -0.000015953 4 1 -0.000678872 0.000093405 0.000066400 5 6 -0.000184221 -0.000610704 -0.000213256 6 6 0.000451627 0.000084916 -0.001308927 7 1 -0.000077389 -0.000219305 -0.000660599 8 6 0.000067195 0.000584885 0.000165298 9 1 -0.000502318 -0.000507266 0.000217088 10 1 0.000053474 0.000288478 0.001255173 11 6 -0.000042762 -0.000011020 0.000208148 12 1 0.000627102 0.000393964 -0.000324653 13 1 0.000003671 -0.000320465 -0.000709789 14 1 0.000385566 -0.000444576 0.000431076 15 6 0.000349579 -0.000119743 -0.000131087 16 1 0.000742996 0.000977315 0.000334865 17 1 0.000274862 -0.000657956 0.000506002 18 1 -0.000646974 0.000276451 0.000358034 19 8 0.001632024 -0.000453288 -0.000376103 20 8 -0.001404373 -0.000029936 0.000521327 21 8 -0.000301736 0.000609448 0.000828507 22 8 -0.003309482 -0.000929058 -0.000630642 23 1 0.002298372 -0.000351455 0.000351440 ------------------------------------------------------------------- Cartesian Forces: Max 0.003309482 RMS 0.000726585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003445952 RMS 0.000649579 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= -2.87D-04 DEPred=-4.31D-04 R= 6.65D-01 TightC=F SS= 1.41D+00 RLast= 1.63D-01 DXNew= 8.4853D-01 4.8963D-01 Trust test= 6.65D-01 RLast= 1.63D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00249 0.00271 0.00322 0.00345 0.00379 Eigenvalues --- 0.00424 0.00428 0.01269 0.03468 0.03539 Eigenvalues --- 0.04030 0.04570 0.04825 0.05462 0.05497 Eigenvalues --- 0.05625 0.05662 0.05816 0.05832 0.06249 Eigenvalues --- 0.07209 0.07839 0.08302 0.12169 0.14807 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16012 0.16066 0.16444 Eigenvalues --- 0.17203 0.18712 0.20974 0.21940 0.24286 Eigenvalues --- 0.26611 0.27503 0.29171 0.29450 0.29794 Eigenvalues --- 0.30558 0.32444 0.33737 0.34000 0.34053 Eigenvalues --- 0.34140 0.34153 0.34205 0.34284 0.34360 Eigenvalues --- 0.34395 0.34428 0.34456 0.35932 0.36853 Eigenvalues --- 0.43915 0.54015 0.60208 RFO step: Lambda=-2.41484808D-04 EMin= 2.48887318D-03 Quartic linear search produced a step of -0.23972. Iteration 1 RMS(Cart)= 0.04203633 RMS(Int)= 0.00147401 Iteration 2 RMS(Cart)= 0.00152124 RMS(Int)= 0.00000461 Iteration 3 RMS(Cart)= 0.00000231 RMS(Int)= 0.00000440 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05687 0.00064 0.00046 0.00025 0.00071 2.05758 R2 2.05345 0.00069 0.00054 0.00018 0.00072 2.05417 R3 2.05460 0.00068 0.00049 0.00029 0.00077 2.05538 R4 2.86032 0.00167 -0.00003 0.00402 0.00399 2.86430 R5 2.92068 -0.00010 -0.00167 0.00325 0.00158 2.92226 R6 2.86200 0.00103 -0.00049 0.00346 0.00297 2.86497 R7 2.80896 0.00027 0.00190 -0.00390 -0.00200 2.80696 R8 2.06703 0.00069 0.00041 0.00051 0.00093 2.06796 R9 2.86962 0.00105 -0.00050 0.00357 0.00306 2.87269 R10 2.68484 -0.00137 0.00000 -0.00271 -0.00270 2.68214 R11 2.05943 0.00074 0.00054 0.00029 0.00083 2.06026 R12 2.05710 0.00123 0.00062 0.00117 0.00179 2.05890 R13 2.87453 0.00112 0.00020 0.00219 0.00239 2.87693 R14 2.05801 0.00075 0.00042 0.00059 0.00101 2.05902 R15 2.05929 0.00076 0.00057 0.00027 0.00084 2.06013 R16 2.05619 0.00073 0.00055 0.00024 0.00079 2.05698 R17 2.05180 0.00127 0.00072 0.00101 0.00173 2.05353 R18 2.05445 0.00087 0.00061 0.00042 0.00103 2.05548 R19 2.05377 0.00074 0.00053 0.00030 0.00083 2.05460 R20 2.44610 0.00149 0.00275 -0.00471 -0.00196 2.44414 R21 2.70404 -0.00111 0.00434 -0.01240 -0.00807 2.69598 R22 1.81312 0.00232 0.00111 0.00059 0.00169 1.81481 A1 1.89298 -0.00024 0.00018 -0.00153 -0.00135 1.89162 A2 1.90510 -0.00011 0.00000 -0.00046 -0.00046 1.90464 A3 1.93782 0.00018 -0.00014 0.00108 0.00094 1.93876 A4 1.90446 -0.00013 0.00040 -0.00143 -0.00103 1.90344 A5 1.91365 0.00026 -0.00013 0.00143 0.00130 1.91495 A6 1.90948 0.00004 -0.00029 0.00083 0.00054 1.91002 A7 1.94449 0.00046 0.00079 -0.00104 -0.00027 1.94422 A8 1.95740 0.00018 0.00114 -0.00251 -0.00139 1.95601 A9 1.88236 0.00003 0.00014 0.00383 0.00397 1.88633 A10 2.02181 -0.00097 -0.00140 -0.00423 -0.00564 2.01617 A11 1.75147 0.00010 -0.00093 0.00326 0.00234 1.75380 A12 1.88928 0.00025 0.00008 0.00223 0.00232 1.89160 A13 1.84051 0.00060 0.00318 0.00151 0.00471 1.84521 A14 2.01468 -0.00033 -0.00142 -0.00215 -0.00355 2.01113 A15 1.96342 -0.00093 -0.00331 -0.00209 -0.00540 1.95802 A16 1.89601 0.00007 0.00330 -0.00110 0.00222 1.89823 A17 1.74918 0.00038 0.00053 0.00679 0.00731 1.75649 A18 1.97355 0.00040 -0.00126 -0.00136 -0.00262 1.97093 A19 1.88343 -0.00020 -0.00023 -0.00110 -0.00133 1.88210 A20 1.90462 0.00005 -0.00021 0.00199 0.00178 1.90640 A21 1.96354 0.00028 -0.00048 0.00247 0.00198 1.96553 A22 1.86514 -0.00008 0.00066 -0.00339 -0.00274 1.86240 A23 1.92008 -0.00002 0.00021 -0.00090 -0.00069 1.91939 A24 1.92399 -0.00006 0.00010 0.00061 0.00071 1.92470 A25 1.94225 0.00037 0.00006 0.00158 0.00164 1.94388 A26 1.93778 0.00011 0.00010 0.00017 0.00027 1.93805 A27 1.93530 -0.00003 -0.00097 0.00206 0.00109 1.93639 A28 1.87781 -0.00027 0.00056 -0.00254 -0.00198 1.87583 A29 1.88494 -0.00015 0.00025 -0.00107 -0.00082 1.88412 A30 1.88332 -0.00005 0.00005 -0.00042 -0.00037 1.88295 A31 1.90970 -0.00013 -0.00030 -0.00031 -0.00061 1.90909 A32 1.94675 0.00000 -0.00060 0.00129 0.00069 1.94745 A33 1.90890 0.00039 0.00003 0.00204 0.00207 1.91097 A34 1.89883 -0.00003 -0.00002 -0.00068 -0.00070 1.89813 A35 1.90558 -0.00012 0.00033 -0.00124 -0.00091 1.90467 A36 1.89363 -0.00011 0.00058 -0.00117 -0.00059 1.89304 A37 1.98144 -0.00011 -0.00381 0.00808 0.00427 1.98571 A38 1.91731 -0.00345 -0.00660 0.00454 -0.00206 1.91525 A39 1.76259 0.00022 -0.00656 0.01568 0.00912 1.77171 D1 0.84743 0.00036 0.00082 0.00028 0.00111 0.84854 D2 -3.13730 -0.00043 0.00059 -0.00880 -0.00821 3.13767 D3 -1.05867 0.00001 0.00146 -0.00507 -0.00361 -1.06228 D4 -1.24399 0.00038 0.00078 0.00057 0.00135 -1.24263 D5 1.05447 -0.00041 0.00054 -0.00850 -0.00797 1.04650 D6 3.13310 0.00002 0.00141 -0.00478 -0.00337 3.12973 D7 2.95122 0.00037 0.00054 0.00094 0.00149 2.95271 D8 -1.03351 -0.00043 0.00030 -0.00813 -0.00783 -1.04134 D9 1.04512 0.00001 0.00118 -0.00441 -0.00323 1.04189 D10 -1.20034 -0.00001 0.00965 0.02334 0.03298 -1.16736 D11 2.99014 -0.00032 0.00406 0.02492 0.02899 3.01912 D12 0.68958 0.00035 0.01049 0.03115 0.04164 0.73122 D13 2.81768 0.00018 0.00854 0.03181 0.04034 2.85802 D14 0.72498 -0.00012 0.00295 0.03339 0.03634 0.76132 D15 -1.57558 0.00055 0.00938 0.03962 0.04900 -1.52658 D16 0.78890 0.00025 0.00963 0.02897 0.03860 0.82750 D17 -1.30380 -0.00006 0.00405 0.03055 0.03460 -1.26920 D18 2.67883 0.00061 0.01047 0.03678 0.04726 2.72609 D19 -1.14035 0.00003 0.00276 -0.01062 -0.00786 -1.14821 D20 3.04103 0.00015 0.00337 -0.01038 -0.00702 3.03401 D21 0.94625 0.00004 0.00300 -0.01109 -0.00809 0.93816 D22 1.11858 -0.00004 0.00370 -0.01845 -0.01475 1.10383 D23 -0.98323 0.00009 0.00431 -0.01822 -0.01390 -0.99713 D24 -3.07801 -0.00003 0.00394 -0.01892 -0.01498 -3.09299 D25 3.06828 -0.00028 0.00185 -0.01529 -0.01344 3.05484 D26 0.96647 -0.00016 0.00245 -0.01505 -0.01260 0.95387 D27 -1.12831 -0.00027 0.00209 -0.01576 -0.01367 -1.14198 D28 -1.11784 -0.00008 -0.00335 -0.02934 -0.03269 -1.15053 D29 3.12925 -0.00065 -0.00386 -0.03106 -0.03492 3.09433 D30 1.00365 0.00030 -0.00185 -0.02882 -0.03067 0.97298 D31 0.82696 0.00060 0.00110 0.01386 0.01496 0.84191 D32 -1.19366 0.00077 0.00056 0.01742 0.01797 -1.17568 D33 2.94836 0.00062 0.00090 0.01354 0.01443 2.96279 D34 -1.23507 0.00000 -0.00446 0.01408 0.00962 -1.22546 D35 3.02750 0.00017 -0.00501 0.01764 0.01264 3.04013 D36 0.88632 0.00002 -0.00467 0.01376 0.00910 0.89542 D37 3.12273 -0.00071 -0.00636 0.00725 0.00089 3.12362 D38 1.10211 -0.00053 -0.00690 0.01081 0.00391 1.10602 D39 -1.03906 -0.00068 -0.00656 0.00693 0.00037 -1.03869 D40 1.22429 -0.00084 -0.00567 -0.01661 -0.02228 1.20201 D41 -3.11155 -0.00029 -0.00297 -0.01212 -0.01510 -3.12665 D42 -1.09657 0.00016 0.00064 -0.01016 -0.00951 -1.10608 D43 1.03117 0.00009 0.00022 0.00240 0.00263 1.03379 D44 -1.06000 0.00011 -0.00059 0.00444 0.00385 -1.05614 D45 3.12968 0.00012 -0.00008 0.00350 0.00342 3.13310 D46 3.13156 0.00001 -0.00024 0.00202 0.00178 3.13334 D47 1.04040 0.00003 -0.00106 0.00406 0.00300 1.04340 D48 -1.05311 0.00005 -0.00055 0.00311 0.00257 -1.05054 D49 -1.09908 -0.00013 0.00075 -0.00231 -0.00156 -1.10064 D50 3.09295 -0.00012 -0.00006 -0.00027 -0.00034 3.09261 D51 0.99944 -0.00010 0.00045 -0.00122 -0.00077 0.99867 D52 2.02245 -0.00061 0.01919 -0.14123 -0.12204 1.90041 Item Value Threshold Converged? Maximum Force 0.003446 0.000450 NO RMS Force 0.000650 0.000300 NO Maximum Displacement 0.231138 0.001800 NO RMS Displacement 0.042335 0.001200 NO Predicted change in Energy=-1.564107D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.360631 1.076338 -1.925774 2 6 0 -1.497838 1.289837 -0.866939 3 1 0 -1.025722 2.243628 -0.645575 4 1 0 -2.561775 1.362016 -0.652866 5 6 0 -0.883018 0.203206 -0.007493 6 6 0 0.559120 -0.124882 -0.459070 7 1 0 0.463612 -0.577232 -1.450932 8 6 0 1.318766 -1.083010 0.444155 9 1 0 0.670394 -1.935723 0.646947 10 1 0 1.508588 -0.599140 1.401701 11 6 0 2.625711 -1.559074 -0.174694 12 1 0 3.288745 -0.722896 -0.394682 13 1 0 2.445650 -2.089050 -1.110204 14 1 0 3.150660 -2.235742 0.497167 15 6 0 -1.056615 0.481110 1.472751 16 1 0 -0.490434 1.368740 1.741876 17 1 0 -0.709780 -0.352267 2.079640 18 1 0 -2.108590 0.650306 1.689153 19 8 0 -1.564201 -1.077609 -0.326642 20 8 0 -2.812562 -1.102407 0.010736 21 8 0 1.300938 1.043406 -0.774192 22 8 0 1.557239 1.786985 0.416072 23 1 0 2.500254 1.646069 0.530755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088824 0.000000 3 H 1.764551 1.087020 0.000000 4 H 1.773317 1.087658 1.771089 0.000000 5 C 2.161082 1.515724 2.142624 2.139527 0.000000 6 C 2.698072 2.529598 2.855933 3.462429 1.546391 7 H 2.507515 2.770249 3.289980 3.681108 2.122736 8 C 4.178339 3.909301 4.213154 4.715953 2.589632 9 H 4.451569 4.171010 4.691951 4.797032 2.723306 10 H 4.702311 4.213498 4.323818 4.963390 2.889527 11 C 5.089459 5.059561 5.292942 5.972556 3.929983 12 H 5.215187 5.213972 5.241931 6.216277 4.290826 13 H 5.017231 5.198765 5.571212 6.098633 4.189324 14 H 6.098546 5.991580 6.229990 6.848237 4.740644 15 C 3.463624 2.514532 2.755854 2.749501 1.516077 16 H 3.780793 2.797679 2.598440 3.166274 2.138431 17 H 4.302076 3.464083 3.776942 3.719576 2.166722 18 H 3.715998 2.704741 3.026919 2.489370 2.140218 19 O 2.690381 2.429223 3.379689 2.655814 1.485379 20 O 3.256548 2.867341 3.849610 2.564497 2.329828 21 O 2.900203 2.811135 2.621149 3.877730 2.462403 22 O 3.808309 3.350637 2.829718 4.276623 2.939833 23 H 4.611459 4.250316 3.764749 5.206321 3.717269 6 7 8 9 10 6 C 0.000000 7 H 1.094318 0.000000 8 C 1.520160 2.139733 0.000000 9 H 2.124806 2.507858 1.090243 0.000000 10 H 2.142167 3.038086 1.089521 1.748907 0.000000 11 C 2.531516 2.695824 1.522404 2.154117 2.157419 12 H 2.795106 3.019645 2.171209 3.067850 2.532048 13 H 2.800165 2.515982 2.167491 2.502523 3.067178 14 H 3.476520 3.710252 2.165048 2.502831 2.488583 15 C 2.590321 3.461083 3.024387 3.083114 2.784287 16 H 2.859482 3.858890 3.311852 3.669587 2.825661 17 H 2.847255 3.727250 2.706251 2.542601 2.332746 18 H 3.511760 4.240661 4.037471 3.936558 3.837672 19 O 2.331033 2.372009 2.984235 2.584115 3.557827 20 O 3.541823 3.625685 4.154046 3.637329 4.567318 21 O 1.419328 1.945651 2.450782 3.360421 2.734152 22 O 2.327520 3.204878 2.880022 3.833843 2.582136 23 H 2.807850 3.608055 2.975111 4.023819 2.604403 11 12 13 14 15 11 C 0.000000 12 H 1.089589 0.000000 13 H 1.090172 1.757600 0.000000 14 H 1.088507 1.761581 1.761306 0.000000 15 C 4.520614 4.880480 5.054032 5.102372 0.000000 16 H 4.685690 4.818922 5.358289 5.272490 1.086681 17 H 4.202845 4.716762 4.811264 4.577629 1.087716 18 H 5.546971 5.946367 6.006794 6.116356 1.087249 19 O 4.220220 4.866367 4.209024 4.924413 2.434146 20 O 5.460562 6.126527 5.466147 6.089423 2.779994 21 O 2.981161 2.686117 3.351947 3.973743 3.304994 22 O 3.561846 3.155144 4.259394 4.327574 3.107106 23 H 3.284257 2.662733 4.080054 3.936066 3.859507 16 17 18 19 20 16 H 0.000000 17 H 1.767502 0.000000 18 H 1.771259 1.764738 0.000000 19 O 3.378811 2.654496 2.710254 0.000000 20 O 3.807321 3.043807 2.526789 1.293385 0.000000 21 O 3.105713 3.759687 4.224628 3.592774 4.705476 22 O 2.475005 3.533162 4.043646 4.301268 5.254335 23 H 3.238508 4.086161 4.855396 4.967227 6.004211 21 22 23 21 O 0.000000 22 O 1.426649 0.000000 23 H 1.872017 0.960357 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 -1.344387 1.125007 -1.900868 2 6 0 -1.489284 1.311157 -0.837905 3 1 0 -1.017239 2.257968 -0.588232 4 1 0 -2.554695 1.379770 -0.630080 5 6 0 -0.882878 0.201373 -0.002399 6 6 0 0.562093 -0.117606 -0.451440 7 1 0 0.473364 -0.543824 -1.455430 8 6 0 1.313206 -1.100345 0.432269 9 1 0 0.661855 -1.956807 0.607893 10 1 0 1.496560 -0.641904 1.403489 11 6 0 2.624008 -1.562641 -0.188855 12 1 0 3.290124 -0.722288 -0.381990 13 1 0 2.450169 -2.067764 -1.139175 14 1 0 3.142673 -2.257552 0.469122 15 6 0 -1.067261 0.441016 1.483220 16 1 0 -0.501631 1.320266 1.779626 17 1 0 -0.726479 -0.408522 2.070824 18 1 0 -2.120563 0.606529 1.695988 19 8 0 -1.563797 -1.069409 -0.359911 20 8 0 -2.814731 -1.100596 -0.032745 21 8 0 1.308281 1.057068 -0.730434 22 8 0 1.556784 1.768950 0.480679 23 1 0 2.498656 1.623304 0.598786 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8414666 0.9776745 0.7893238 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 614.7807126928 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 = 614.7642405507 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.24D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p47.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.004217 0.000214 -0.003154 Ang= 0.60 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.181499926 A.U. after 17 cycles NFock= 17 Conv=0.24D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000020683 -0.000074375 -0.000462122 2 6 0.000040916 -0.000273939 -0.000055640 3 1 0.000156999 0.000363019 0.000126980 4 1 -0.000522433 -0.000014406 0.000094682 5 6 0.000037078 -0.000140277 0.000784369 6 6 -0.000749883 -0.000762454 -0.000196201 7 1 0.000147539 -0.000001206 -0.000299995 8 6 -0.000098353 0.000009092 0.000017340 9 1 -0.000236449 -0.000233458 0.000225488 10 1 0.000064680 0.000082540 0.000666779 11 6 -0.000203557 0.000214740 0.000041426 12 1 0.000430634 0.000296215 -0.000255024 13 1 -0.000029385 -0.000164334 -0.000410410 14 1 0.000105736 -0.000261263 0.000345029 15 6 -0.000104975 0.000460818 0.000095989 16 1 0.000095700 0.000099129 0.000021033 17 1 0.000121036 -0.000503696 0.000185092 18 1 -0.000399128 -0.000029798 0.000156285 19 8 0.002908500 -0.000449280 -0.001310337 20 8 -0.002392135 0.000576686 0.000675359 21 8 0.000128633 0.000518376 -0.000622595 22 8 -0.001359462 0.000456957 0.000086780 23 1 0.001837627 -0.000169086 0.000089692 ------------------------------------------------------------------- Cartesian Forces: Max 0.002908500 RMS 0.000636028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002473915 RMS 0.000412983 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= -8.95D-05 DEPred=-1.56D-04 R= 5.72D-01 TightC=F SS= 1.41D+00 RLast= 1.90D-01 DXNew= 8.4853D-01 5.6979D-01 Trust test= 5.72D-01 RLast= 1.90D-01 DXMaxT set to 5.70D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00252 0.00285 0.00323 0.00359 0.00418 Eigenvalues --- 0.00426 0.00488 0.01393 0.03505 0.03607 Eigenvalues --- 0.04097 0.04609 0.04822 0.05447 0.05491 Eigenvalues --- 0.05621 0.05654 0.05806 0.05832 0.06220 Eigenvalues --- 0.07414 0.07841 0.08327 0.12164 0.14183 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16028 0.16106 0.16440 Eigenvalues --- 0.17170 0.18599 0.20918 0.21983 0.25026 Eigenvalues --- 0.26606 0.27451 0.29168 0.29392 0.29771 Eigenvalues --- 0.30367 0.32848 0.33741 0.33999 0.34055 Eigenvalues --- 0.34132 0.34155 0.34202 0.34286 0.34359 Eigenvalues --- 0.34404 0.34439 0.34525 0.35265 0.35899 Eigenvalues --- 0.44575 0.53526 0.62093 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.36535633D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.68677 0.31323 Iteration 1 RMS(Cart)= 0.02282190 RMS(Int)= 0.00013929 Iteration 2 RMS(Cart)= 0.00021328 RMS(Int)= 0.00000224 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05758 0.00047 -0.00022 0.00138 0.00115 2.05873 R2 2.05417 0.00041 -0.00022 0.00130 0.00108 2.05525 R3 2.05538 0.00053 -0.00024 0.00151 0.00127 2.05664 R4 2.86430 0.00029 -0.00125 0.00259 0.00134 2.86565 R5 2.92226 0.00013 -0.00049 0.00069 0.00020 2.92246 R6 2.86497 0.00049 -0.00093 0.00234 0.00141 2.86638 R7 2.80696 -0.00021 0.00063 -0.00027 0.00036 2.80732 R8 2.06796 0.00026 -0.00029 0.00110 0.00081 2.06877 R9 2.87269 0.00043 -0.00096 0.00230 0.00134 2.87403 R10 2.68214 0.00108 0.00085 0.00055 0.00140 2.68354 R11 2.06026 0.00037 -0.00026 0.00130 0.00104 2.06130 R12 2.05890 0.00063 -0.00056 0.00220 0.00163 2.06053 R13 2.87693 0.00035 -0.00075 0.00207 0.00132 2.87825 R14 2.05902 0.00054 -0.00032 0.00162 0.00131 2.06033 R15 2.06013 0.00044 -0.00026 0.00144 0.00118 2.06130 R16 2.05698 0.00043 -0.00025 0.00139 0.00114 2.05813 R17 2.05353 0.00014 -0.00054 0.00137 0.00083 2.05436 R18 2.05548 0.00053 -0.00032 0.00166 0.00134 2.05683 R19 2.05460 0.00041 -0.00026 0.00136 0.00109 2.05570 R20 2.44414 0.00247 0.00061 0.00271 0.00333 2.44747 R21 2.69598 0.00038 0.00253 -0.00101 0.00152 2.69749 R22 1.81481 0.00184 -0.00053 0.00339 0.00286 1.81767 A1 1.89162 0.00001 0.00042 -0.00039 0.00003 1.89166 A2 1.90464 -0.00002 0.00014 -0.00042 -0.00028 1.90436 A3 1.93876 0.00007 -0.00029 0.00068 0.00039 1.93915 A4 1.90344 0.00002 0.00032 -0.00035 -0.00003 1.90341 A5 1.91495 -0.00002 -0.00041 0.00058 0.00018 1.91512 A6 1.91002 -0.00006 -0.00017 -0.00013 -0.00029 1.90973 A7 1.94422 -0.00001 0.00008 0.00037 0.00046 1.94468 A8 1.95601 -0.00001 0.00043 0.00047 0.00091 1.95692 A9 1.88633 -0.00022 -0.00124 -0.00058 -0.00183 1.88451 A10 2.01617 0.00020 0.00177 -0.00117 0.00060 2.01677 A11 1.75380 -0.00016 -0.00073 -0.00075 -0.00149 1.75232 A12 1.89160 0.00016 -0.00073 0.00161 0.00088 1.89248 A13 1.84521 0.00001 -0.00147 0.00268 0.00120 1.84642 A14 2.01113 -0.00043 0.00111 -0.00251 -0.00139 2.00974 A15 1.95802 0.00040 0.00169 -0.00204 -0.00033 1.95768 A16 1.89823 0.00026 -0.00069 0.00291 0.00221 1.90044 A17 1.75649 -0.00032 -0.00229 0.00089 -0.00141 1.75508 A18 1.97093 0.00009 0.00082 -0.00084 0.00000 1.97093 A19 1.88210 0.00005 0.00042 -0.00065 -0.00023 1.88187 A20 1.90640 0.00017 -0.00056 0.00165 0.00109 1.90750 A21 1.96553 -0.00021 -0.00062 0.00047 -0.00015 1.96537 A22 1.86240 -0.00013 0.00086 -0.00207 -0.00121 1.86119 A23 1.91939 0.00010 0.00022 -0.00010 0.00012 1.91950 A24 1.92470 0.00004 -0.00022 0.00054 0.00032 1.92502 A25 1.94388 0.00031 -0.00051 0.00203 0.00152 1.94540 A26 1.93805 0.00003 -0.00008 0.00020 0.00012 1.93816 A27 1.93639 -0.00023 -0.00034 -0.00070 -0.00104 1.93535 A28 1.87583 -0.00017 0.00062 -0.00128 -0.00066 1.87517 A29 1.88412 -0.00001 0.00026 -0.00019 0.00007 1.88419 A30 1.88295 0.00007 0.00012 -0.00015 -0.00004 1.88292 A31 1.90909 0.00002 0.00019 -0.00010 0.00010 1.90918 A32 1.94745 -0.00022 -0.00022 -0.00084 -0.00106 1.94639 A33 1.91097 0.00012 -0.00065 0.00141 0.00076 1.91173 A34 1.89813 0.00010 0.00022 -0.00007 0.00015 1.89828 A35 1.90467 0.00001 0.00028 0.00011 0.00039 1.90507 A36 1.89304 -0.00002 0.00018 -0.00051 -0.00032 1.89272 A37 1.98571 -0.00145 -0.00134 -0.00254 -0.00387 1.98184 A38 1.91525 0.00100 0.00064 -0.00087 -0.00023 1.91502 A39 1.77171 -0.00009 -0.00286 0.00153 -0.00132 1.77038 D1 0.84854 -0.00018 -0.00035 -0.00311 -0.00346 0.84508 D2 3.13767 0.00008 0.00257 -0.00399 -0.00141 3.13626 D3 -1.06228 0.00013 0.00113 -0.00209 -0.00096 -1.06324 D4 -1.24263 -0.00022 -0.00042 -0.00343 -0.00386 -1.24649 D5 1.04650 0.00004 0.00250 -0.00431 -0.00181 1.04468 D6 3.12973 0.00009 0.00106 -0.00242 -0.00136 3.12837 D7 2.95271 -0.00020 -0.00047 -0.00328 -0.00375 2.94896 D8 -1.04134 0.00006 0.00245 -0.00416 -0.00170 -1.04305 D9 1.04189 0.00010 0.00101 -0.00227 -0.00125 1.04064 D10 -1.16736 0.00011 -0.01033 -0.01505 -0.02538 -1.19274 D11 3.01912 0.00003 -0.00908 -0.01910 -0.02818 2.99094 D12 0.73122 -0.00008 -0.01304 -0.01349 -0.02654 0.70469 D13 2.85802 -0.00005 -0.01263 -0.01503 -0.02766 2.83036 D14 0.76132 -0.00013 -0.01138 -0.01908 -0.03046 0.73086 D15 -1.52658 -0.00024 -0.01535 -0.01347 -0.02881 -1.55539 D16 0.82750 -0.00023 -0.01209 -0.01596 -0.02805 0.79945 D17 -1.26920 -0.00030 -0.01084 -0.02001 -0.03085 -1.30005 D18 2.72609 -0.00042 -0.01480 -0.01440 -0.02920 2.69689 D19 -1.14821 -0.00015 0.00246 -0.00537 -0.00291 -1.15112 D20 3.03401 -0.00014 0.00220 -0.00469 -0.00249 3.03153 D21 0.93816 -0.00005 0.00253 -0.00445 -0.00191 0.93625 D22 1.10383 0.00001 0.00462 -0.00545 -0.00084 1.10299 D23 -0.99713 0.00002 0.00435 -0.00476 -0.00041 -0.99755 D24 -3.09299 0.00011 0.00469 -0.00453 0.00016 -3.09283 D25 3.05484 0.00003 0.00421 -0.00599 -0.00177 3.05306 D26 0.95387 0.00004 0.00395 -0.00530 -0.00135 0.95252 D27 -1.14198 0.00012 0.00428 -0.00506 -0.00078 -1.14276 D28 -1.15053 0.00011 0.01024 0.01415 0.02439 -1.12614 D29 3.09433 0.00027 0.01094 0.01429 0.02523 3.11956 D30 0.97298 0.00006 0.00961 0.01532 0.02493 0.99791 D31 0.84191 -0.00014 -0.00468 0.00613 0.00144 0.84336 D32 -1.17568 -0.00010 -0.00563 0.00805 0.00242 -1.17326 D33 2.96279 -0.00011 -0.00452 0.00585 0.00133 2.96412 D34 -1.22546 -0.00006 -0.00301 0.00222 -0.00079 -1.22625 D35 3.04013 -0.00002 -0.00396 0.00415 0.00019 3.04032 D36 0.89542 -0.00004 -0.00285 0.00195 -0.00090 0.89452 D37 3.12362 0.00012 -0.00028 -0.00010 -0.00038 3.12324 D38 1.10602 0.00016 -0.00122 0.00182 0.00060 1.10662 D39 -1.03869 0.00014 -0.00012 -0.00037 -0.00049 -1.03918 D40 1.20201 0.00024 0.00698 0.00240 0.00937 1.21138 D41 -3.12665 0.00024 0.00473 0.00516 0.00989 -3.11675 D42 -1.10608 0.00040 0.00298 0.00869 0.01167 -1.09440 D43 1.03379 0.00002 -0.00082 0.00133 0.00051 1.03430 D44 -1.05614 0.00001 -0.00121 0.00146 0.00025 -1.05589 D45 3.13310 0.00006 -0.00107 0.00199 0.00091 3.13401 D46 3.13334 0.00001 -0.00056 0.00075 0.00020 3.13353 D47 1.04340 0.00000 -0.00094 0.00088 -0.00006 1.04334 D48 -1.05054 0.00005 -0.00080 0.00141 0.00060 -1.04994 D49 -1.10064 -0.00007 0.00049 -0.00151 -0.00102 -1.10166 D50 3.09261 -0.00008 0.00011 -0.00139 -0.00128 3.09133 D51 0.99867 -0.00003 0.00024 -0.00086 -0.00062 0.99805 D52 1.90041 0.00028 0.03823 -0.01919 0.01903 1.91944 Item Value Threshold Converged? Maximum Force 0.002474 0.000450 NO RMS Force 0.000413 0.000300 NO Maximum Displacement 0.100674 0.001800 NO RMS Displacement 0.022846 0.001200 NO Predicted change in Energy=-4.979912D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.355349 1.098964 -1.916276 2 6 0 -1.494505 1.299453 -0.854528 3 1 0 -1.019957 2.249478 -0.619772 4 1 0 -2.559442 1.372124 -0.642197 5 6 0 -0.885265 0.199620 -0.006726 6 6 0 0.555333 -0.131573 -0.461305 7 1 0 0.457029 -0.597020 -1.447291 8 6 0 1.321282 -1.074260 0.453959 9 1 0 0.675566 -1.925948 0.671908 10 1 0 1.512985 -0.576386 1.404912 11 6 0 2.627841 -1.556177 -0.162886 12 1 0 3.289423 -0.722131 -0.398235 13 1 0 2.445815 -2.100817 -1.090284 14 1 0 3.156258 -2.222144 0.517871 15 6 0 -1.059525 0.459551 1.477464 16 1 0 -0.487448 1.339977 1.759260 17 1 0 -0.718622 -0.385003 2.073436 18 1 0 -2.111175 0.632437 1.695439 19 8 0 -1.572408 -1.073438 -0.344463 20 8 0 -2.829768 -1.081015 -0.033995 21 8 0 1.292889 1.034731 -0.796481 22 8 0 1.564253 1.789075 0.384596 23 1 0 2.513303 1.663109 0.477480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089435 0.000000 3 H 1.765528 1.087590 0.000000 4 H 1.774185 1.088328 1.772080 0.000000 5 C 2.162448 1.516435 2.143801 2.140435 0.000000 6 C 2.698493 2.530671 2.859380 3.463474 1.546497 7 H 2.526069 2.785043 3.311922 3.691180 2.124057 8 C 4.183930 3.908364 4.204941 4.716606 2.589179 9 H 4.469162 4.176413 4.688008 4.803065 2.723009 10 H 4.697279 4.203432 4.301238 4.957017 2.889032 11 C 5.098034 5.062285 5.291331 5.976002 3.930537 12 H 5.214858 5.213537 5.239303 6.217286 4.293125 13 H 5.036836 5.209946 5.581937 6.108577 4.190728 14 H 6.108144 5.992889 6.223375 6.850821 4.740680 15 C 3.466097 2.516511 2.757499 2.752363 1.516822 16 H 3.784297 2.801374 2.602028 3.171938 2.139481 17 H 4.304112 3.465885 3.779505 3.721664 2.167170 18 H 3.719328 2.706940 3.027504 2.492513 2.141857 19 O 2.690175 2.428343 3.379759 2.653989 1.485567 20 O 3.235615 2.850058 3.835458 2.541826 2.328490 21 O 2.875975 2.800538 2.618414 3.870154 2.462819 22 O 3.780785 3.336339 2.810492 4.270013 2.946122 23 H 4.584190 4.238988 3.745893 5.202989 3.731825 6 7 8 9 10 6 C 0.000000 7 H 1.094748 0.000000 8 C 1.520870 2.142299 0.000000 9 H 2.125655 2.510939 1.090791 0.000000 10 H 2.144230 3.041469 1.090385 1.749253 0.000000 11 C 2.532556 2.698537 1.523102 2.155224 2.158909 12 H 2.797854 3.023016 2.173433 3.070282 2.535412 13 H 2.801332 2.518756 2.168659 2.503934 3.069213 14 H 3.477655 3.713317 2.165377 2.503057 2.489118 15 C 2.591529 3.459837 3.011375 3.057788 2.774210 16 H 2.860728 3.863414 3.286922 3.633346 2.792802 17 H 2.848175 3.717879 2.694251 2.506502 2.337439 18 H 3.513619 4.240753 4.029373 3.919040 3.831474 19 O 2.329817 2.358351 3.001820 2.610205 3.581484 20 O 3.541602 3.610359 4.179636 3.674177 4.602674 21 O 1.420070 1.945463 2.451989 3.361975 2.736836 22 O 2.328595 3.205495 2.874462 3.830628 2.576641 23 H 2.817064 3.611259 2.985742 4.036881 2.622232 11 12 13 14 15 11 C 0.000000 12 H 1.090281 0.000000 13 H 1.090794 1.758232 0.000000 14 H 1.089113 1.762675 1.762274 0.000000 15 C 4.511162 4.881390 5.043434 5.087743 0.000000 16 H 4.667696 4.813713 5.344437 5.244649 1.087121 17 H 4.191849 4.720936 4.792369 4.561750 1.088425 18 H 5.540909 5.948511 5.999757 6.105829 1.087828 19 O 4.231796 4.874804 4.214009 4.942007 2.435678 20 O 5.479771 6.140519 5.476086 6.118761 2.791346 21 O 2.982674 2.689110 3.353688 3.975790 3.321974 22 O 3.552698 3.145662 4.252491 4.317652 3.137866 23 H 3.284355 2.656804 4.077938 3.938300 3.900464 16 17 18 19 20 16 H 0.000000 17 H 1.768531 0.000000 18 H 1.772336 1.765579 0.000000 19 O 3.380439 2.655021 2.713205 0.000000 20 O 3.816207 3.063110 2.538353 1.295145 0.000000 21 O 3.129631 3.781302 4.237825 3.585893 4.696176 22 O 2.510153 3.576354 4.069999 4.308614 5.264984 23 H 3.279006 4.145741 4.891984 4.985711 6.028286 21 22 23 21 O 0.000000 22 O 1.427451 0.000000 23 H 1.872765 0.961869 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 -1.344230 1.160889 -1.868684 2 6 0 -1.487488 1.324978 -0.801248 3 1 0 -1.012826 2.265777 -0.532090 4 1 0 -2.553200 1.391670 -0.590848 5 6 0 -0.882957 0.195908 0.010735 6 6 0 0.559107 -0.121312 -0.449130 7 1 0 0.464299 -0.552502 -1.450908 8 6 0 1.320249 -1.095844 0.436305 9 1 0 0.672685 -1.953692 0.622267 10 1 0 1.508635 -0.631162 1.404561 11 6 0 2.628767 -1.557957 -0.191447 12 1 0 3.292247 -0.717163 -0.395341 13 1 0 2.449909 -2.070199 -1.137730 14 1 0 3.153648 -2.247578 0.468165 15 6 0 -1.062975 0.404943 1.502261 16 1 0 -0.491056 1.274445 1.816435 17 1 0 -0.725461 -0.460010 2.070248 18 1 0 -2.115309 0.571579 1.721796 19 8 0 -1.570158 -1.063928 -0.373296 20 8 0 -2.828781 -1.080562 -0.068349 21 8 0 1.299344 1.054875 -0.741074 22 8 0 1.566742 1.767872 0.466299 23 1 0 2.515262 1.637584 0.558634 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8481935 0.9733297 0.7881672 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 614.4686450694 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 = 614.4521722221 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.24D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p47.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.004161 -0.000826 0.000514 Ang= -0.49 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.181544158 A.U. after 16 cycles NFock= 16 Conv=0.31D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000042418 -0.000025509 -0.000001028 2 6 -0.000007911 0.000040809 0.000036729 3 1 0.000013728 0.000010015 0.000019739 4 1 -0.000000895 -0.000071273 0.000035904 5 6 -0.000220555 0.000031661 -0.000134343 6 6 -0.000101075 -0.000234678 0.000193790 7 1 0.000062603 0.000039634 0.000106227 8 6 0.000094588 0.000007171 -0.000192448 9 1 -0.000034534 -0.000093583 0.000008893 10 1 -0.000029855 -0.000041642 -0.000024588 11 6 -0.000152151 0.000028669 0.000061358 12 1 0.000050732 0.000026233 -0.000058820 13 1 -0.000000308 0.000017738 -0.000047217 14 1 -0.000007800 -0.000016417 0.000056727 15 6 -0.000101119 -0.000053180 -0.000069436 16 1 0.000081078 0.000047156 -0.000065598 17 1 -0.000072738 -0.000064130 -0.000013196 18 1 -0.000060090 0.000023854 -0.000005288 19 8 0.001074795 -0.000060930 -0.000192106 20 8 -0.000921537 0.000090664 0.000402623 21 8 0.000352888 0.000227089 -0.000151001 22 8 -0.000307278 0.000087329 0.000073073 23 1 0.000245014 -0.000016682 -0.000039995 ------------------------------------------------------------------- Cartesian Forces: Max 0.001074795 RMS 0.000205999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000990327 RMS 0.000125156 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= -4.42D-05 DEPred=-4.98D-05 R= 8.88D-01 TightC=F SS= 1.41D+00 RLast= 9.99D-02 DXNew= 9.5826D-01 2.9970D-01 Trust test= 8.88D-01 RLast= 9.99D-02 DXMaxT set to 5.70D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00247 0.00322 0.00346 0.00387 0.00423 Eigenvalues --- 0.00456 0.00507 0.01479 0.03493 0.03598 Eigenvalues --- 0.04202 0.04643 0.04798 0.05437 0.05494 Eigenvalues --- 0.05628 0.05650 0.05807 0.05825 0.06267 Eigenvalues --- 0.07567 0.07922 0.08328 0.12189 0.14652 Eigenvalues --- 0.15915 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16044 0.16137 0.16527 Eigenvalues --- 0.17172 0.18564 0.21053 0.21983 0.24991 Eigenvalues --- 0.26349 0.27479 0.29173 0.29445 0.29812 Eigenvalues --- 0.30568 0.32670 0.33639 0.33985 0.34011 Eigenvalues --- 0.34083 0.34156 0.34206 0.34297 0.34363 Eigenvalues --- 0.34390 0.34431 0.34490 0.34824 0.36919 Eigenvalues --- 0.44764 0.51301 0.58972 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.72692216D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.82768 0.12751 0.04481 Iteration 1 RMS(Cart)= 0.00715040 RMS(Int)= 0.00004703 Iteration 2 RMS(Cart)= 0.00004721 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05873 0.00001 -0.00023 0.00052 0.00029 2.05902 R2 2.05525 0.00002 -0.00022 0.00050 0.00028 2.05553 R3 2.05664 0.00000 -0.00025 0.00056 0.00030 2.05694 R4 2.86565 -0.00010 -0.00041 0.00043 0.00002 2.86566 R5 2.92246 0.00016 -0.00011 0.00056 0.00045 2.92291 R6 2.86638 -0.00014 -0.00038 0.00033 -0.00005 2.86633 R7 2.80732 -0.00014 0.00003 -0.00055 -0.00052 2.80679 R8 2.06877 -0.00012 -0.00018 0.00008 -0.00010 2.06867 R9 2.87403 -0.00011 -0.00037 0.00036 -0.00001 2.87402 R10 2.68354 0.00042 -0.00012 0.00121 0.00109 2.68464 R11 2.06130 0.00010 -0.00022 0.00066 0.00044 2.06174 R12 2.06053 -0.00005 -0.00036 0.00066 0.00030 2.06083 R13 2.87825 -0.00012 -0.00033 0.00029 -0.00005 2.87820 R14 2.06033 0.00006 -0.00027 0.00073 0.00046 2.06079 R15 2.06130 0.00003 -0.00024 0.00057 0.00033 2.06163 R16 2.05813 0.00004 -0.00023 0.00058 0.00034 2.05847 R17 2.05436 0.00006 -0.00022 0.00053 0.00031 2.05467 R18 2.05683 0.00002 -0.00028 0.00064 0.00036 2.05719 R19 2.05570 0.00006 -0.00023 0.00061 0.00038 2.05608 R20 2.44747 0.00099 -0.00049 0.00240 0.00191 2.44938 R21 2.69749 0.00005 0.00010 -0.00003 0.00007 2.69756 R22 1.81767 0.00024 -0.00057 0.00160 0.00103 1.81870 A1 1.89166 0.00002 0.00006 0.00012 0.00018 1.89183 A2 1.90436 0.00006 0.00007 0.00012 0.00019 1.90455 A3 1.93915 -0.00004 -0.00011 0.00000 -0.00011 1.93904 A4 1.90341 0.00005 0.00005 0.00022 0.00027 1.90368 A5 1.91512 0.00000 -0.00009 0.00018 0.00009 1.91521 A6 1.90973 -0.00010 0.00003 -0.00062 -0.00060 1.90913 A7 1.94468 -0.00002 -0.00007 0.00045 0.00038 1.94506 A8 1.95692 -0.00006 -0.00009 -0.00014 -0.00024 1.95669 A9 1.88451 0.00010 0.00014 0.00001 0.00015 1.88465 A10 2.01677 0.00009 0.00015 0.00043 0.00058 2.01734 A11 1.75232 0.00003 0.00015 -0.00008 0.00007 1.75239 A12 1.89248 -0.00013 -0.00026 -0.00074 -0.00099 1.89149 A13 1.84642 0.00003 -0.00042 0.00055 0.00013 1.84654 A14 2.00974 0.00005 0.00040 -0.00038 0.00002 2.00977 A15 1.95768 0.00000 0.00030 0.00026 0.00056 1.95824 A16 1.90044 -0.00010 -0.00048 -0.00028 -0.00076 1.89968 A17 1.75508 -0.00001 -0.00008 -0.00062 -0.00070 1.75438 A18 1.97093 0.00003 0.00012 0.00042 0.00054 1.97147 A19 1.88187 0.00002 0.00010 -0.00013 -0.00004 1.88183 A20 1.90750 0.00002 -0.00027 0.00079 0.00052 1.90801 A21 1.96537 -0.00004 -0.00006 -0.00013 -0.00019 1.96518 A22 1.86119 -0.00001 0.00033 -0.00076 -0.00043 1.86077 A23 1.91950 -0.00001 0.00001 -0.00019 -0.00018 1.91932 A24 1.92502 0.00002 -0.00009 0.00038 0.00030 1.92531 A25 1.94540 0.00006 -0.00034 0.00105 0.00071 1.94612 A26 1.93816 0.00000 -0.00003 0.00001 -0.00002 1.93814 A27 1.93535 -0.00006 0.00013 -0.00065 -0.00052 1.93483 A28 1.87517 -0.00004 0.00020 -0.00071 -0.00050 1.87466 A29 1.88419 0.00001 0.00002 0.00011 0.00013 1.88432 A30 1.88292 0.00003 0.00002 0.00017 0.00019 1.88311 A31 1.90918 -0.00012 0.00001 -0.00054 -0.00053 1.90865 A32 1.94639 -0.00001 0.00015 -0.00049 -0.00034 1.94604 A33 1.91173 0.00000 -0.00022 0.00037 0.00014 1.91187 A34 1.89828 0.00008 0.00001 0.00054 0.00055 1.89883 A35 1.90507 0.00006 -0.00003 0.00040 0.00037 1.90544 A36 1.89272 0.00000 0.00008 -0.00025 -0.00017 1.89255 A37 1.98184 -0.00037 0.00048 -0.00266 -0.00218 1.97966 A38 1.91502 0.00004 0.00013 0.00017 0.00030 1.91532 A39 1.77038 -0.00008 -0.00018 -0.00027 -0.00045 1.76994 D1 0.84508 0.00000 0.00055 -0.00338 -0.00283 0.84225 D2 3.13626 0.00006 0.00061 -0.00251 -0.00190 3.13435 D3 -1.06324 -0.00008 0.00033 -0.00350 -0.00318 -1.06642 D4 -1.24649 0.00000 0.00060 -0.00364 -0.00304 -1.24953 D5 1.04468 0.00005 0.00067 -0.00278 -0.00211 1.04257 D6 3.12837 -0.00008 0.00039 -0.00377 -0.00338 3.12499 D7 2.94896 -0.00001 0.00058 -0.00364 -0.00306 2.94590 D8 -1.04305 0.00005 0.00064 -0.00277 -0.00213 -1.04518 D9 1.04064 -0.00009 0.00036 -0.00376 -0.00340 1.03723 D10 -1.19274 -0.00003 0.00290 0.00348 0.00637 -1.18637 D11 2.99094 0.00005 0.00356 0.00367 0.00723 2.99817 D12 0.70469 -0.00003 0.00271 0.00316 0.00587 0.71056 D13 2.83036 -0.00001 0.00296 0.00288 0.00584 2.83620 D14 0.73086 0.00007 0.00362 0.00307 0.00669 0.73755 D15 -1.55539 -0.00001 0.00277 0.00256 0.00533 -1.55006 D16 0.79945 0.00009 0.00310 0.00362 0.00672 0.80618 D17 -1.30005 0.00017 0.00377 0.00381 0.00757 -1.29247 D18 2.69689 0.00010 0.00291 0.00330 0.00622 2.70310 D19 -1.15112 -0.00002 0.00085 -0.00717 -0.00632 -1.15744 D20 3.03153 -0.00003 0.00074 -0.00718 -0.00644 3.02509 D21 0.93625 -0.00002 0.00069 -0.00679 -0.00610 0.93015 D22 1.10299 -0.00002 0.00080 -0.00628 -0.00547 1.09752 D23 -0.99755 -0.00004 0.00069 -0.00628 -0.00559 -1.00314 D24 -3.09283 -0.00003 0.00064 -0.00589 -0.00525 -3.09808 D25 3.05306 -0.00002 0.00091 -0.00662 -0.00571 3.04735 D26 0.95252 -0.00004 0.00080 -0.00663 -0.00583 0.94670 D27 -1.14276 -0.00003 0.00075 -0.00624 -0.00549 -1.14825 D28 -1.12614 -0.00005 -0.00274 -0.01678 -0.01952 -1.14566 D29 3.11956 -0.00008 -0.00278 -0.01725 -0.02003 3.09953 D30 0.99791 -0.00014 -0.00292 -0.01738 -0.02030 0.97760 D31 0.84336 -0.00001 -0.00092 0.00215 0.00124 0.84459 D32 -1.17326 -0.00002 -0.00122 0.00271 0.00149 -1.17177 D33 2.96412 -0.00003 -0.00088 0.00174 0.00087 2.96499 D34 -1.22625 0.00000 -0.00029 0.00190 0.00160 -1.22464 D35 3.04032 -0.00001 -0.00060 0.00246 0.00186 3.04218 D36 0.89452 -0.00002 -0.00025 0.00149 0.00124 0.89575 D37 3.12324 0.00006 0.00003 0.00259 0.00261 3.12585 D38 1.10662 0.00005 -0.00028 0.00314 0.00286 1.10949 D39 -1.03918 0.00003 0.00007 0.00217 0.00224 -1.03694 D40 1.21138 -0.00002 -0.00062 0.00150 0.00088 1.21226 D41 -3.11675 0.00000 -0.00103 0.00190 0.00087 -3.11588 D42 -1.09440 -0.00011 -0.00159 0.00140 -0.00019 -1.09459 D43 1.03430 0.00000 -0.00021 0.00036 0.00016 1.03446 D44 -1.05589 0.00001 -0.00022 0.00055 0.00033 -1.05556 D45 3.13401 0.00001 -0.00031 0.00076 0.00045 3.13446 D46 3.13353 -0.00001 -0.00011 -0.00003 -0.00014 3.13339 D47 1.04334 0.00001 -0.00012 0.00016 0.00004 1.04337 D48 -1.04994 0.00000 -0.00022 0.00037 0.00015 -1.04979 D49 -1.10166 -0.00001 0.00025 -0.00084 -0.00059 -1.10225 D50 3.09133 0.00000 0.00024 -0.00065 -0.00042 3.09091 D51 0.99805 0.00000 0.00014 -0.00044 -0.00030 0.99775 D52 1.91944 0.00009 0.00219 0.01660 0.01879 1.93823 Item Value Threshold Converged? Maximum Force 0.000990 0.000450 NO RMS Force 0.000125 0.000300 YES Maximum Displacement 0.045090 0.001800 NO RMS Displacement 0.007153 0.001200 NO Predicted change in Energy=-8.529555D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.353124 1.097111 -1.919147 2 6 0 -1.495498 1.298118 -0.857768 3 1 0 -1.024415 2.249904 -0.622471 4 1 0 -2.561297 1.367227 -0.647764 5 6 0 -0.885108 0.200686 -0.007669 6 6 0 0.556351 -0.129923 -0.460760 7 1 0 0.459780 -0.591420 -1.448711 8 6 0 1.319365 -1.077705 0.451682 9 1 0 0.672611 -1.930522 0.663224 10 1 0 1.508504 -0.585455 1.406250 11 6 0 2.627257 -1.556944 -0.164364 12 1 0 3.290528 -0.722287 -0.393837 13 1 0 2.447325 -2.096427 -1.095383 14 1 0 3.153116 -2.227115 0.514537 15 6 0 -1.061547 0.462847 1.475846 16 1 0 -0.486016 1.341249 1.757552 17 1 0 -0.725608 -0.382964 2.073200 18 1 0 -2.113111 0.640350 1.691524 19 8 0 -1.570529 -1.073695 -0.342689 20 8 0 -2.823216 -1.087954 -0.010134 21 8 0 1.296218 1.037075 -0.790845 22 8 0 1.567430 1.786952 0.393151 23 1 0 2.519496 1.673500 0.476465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089587 0.000000 3 H 1.765885 1.087740 0.000000 4 H 1.774559 1.088488 1.772502 0.000000 5 C 2.162491 1.516444 2.143988 2.140128 0.000000 6 C 2.697889 2.531206 2.861564 3.463547 1.546738 7 H 2.521719 2.782567 3.310382 3.688457 2.124325 8 C 4.182446 3.909303 4.209524 4.716568 2.589399 9 H 4.465289 4.175911 4.691361 4.801250 2.723717 10 H 4.698745 4.206857 4.309368 4.959356 2.889041 11 C 5.095754 5.062538 5.294966 5.975411 3.930715 12 H 5.215390 5.215680 5.244515 6.218875 4.293826 13 H 5.031966 5.208190 5.582761 6.106026 4.191057 14 H 6.105694 5.993338 6.228022 6.850164 4.740693 15 C 3.466018 2.516296 2.756426 2.752611 1.516798 16 H 3.785445 2.803714 2.603851 3.176950 2.139197 17 H 4.303863 3.465450 3.779937 3.719753 2.167050 18 H 3.717950 2.704255 3.021672 2.490279 2.142091 19 O 2.691632 2.428258 3.379768 2.651941 1.485291 20 O 3.252692 2.859136 3.840825 2.550115 2.327415 21 O 2.880223 2.804692 2.623860 3.874260 2.463958 22 O 3.788435 3.344441 2.821963 4.278558 2.948192 23 H 4.590030 4.247501 3.754892 5.212692 3.740976 6 7 8 9 10 6 C 0.000000 7 H 1.094693 0.000000 8 C 1.520865 2.141694 0.000000 9 H 2.125797 2.509733 1.091025 0.000000 10 H 2.144721 3.041489 1.090543 1.749288 0.000000 11 C 2.532368 2.698099 1.523077 2.155249 2.159219 12 H 2.798410 3.023743 2.174100 3.070944 2.536661 13 H 2.801011 2.517980 2.168755 2.503963 3.069623 14 H 3.477442 3.712668 2.165118 2.502595 2.488965 15 C 2.592183 3.461061 3.015121 3.065269 2.776498 16 H 2.858633 3.861329 3.288774 3.639293 2.795301 17 H 2.851036 3.721889 2.700722 2.517536 2.340317 18 H 3.514495 4.242417 4.033709 3.927726 3.834068 19 O 2.329864 2.361785 2.997087 2.603400 3.574579 20 O 3.541520 3.618578 4.168256 3.658434 4.585024 21 O 1.420648 1.945356 2.452897 3.363009 2.739506 22 O 2.329346 3.205620 2.875973 3.833177 2.580339 23 H 2.825715 3.616435 3.001677 4.053990 2.643763 11 12 13 14 15 11 C 0.000000 12 H 1.090523 0.000000 13 H 1.090969 1.758243 0.000000 14 H 1.089295 1.763103 1.762686 0.000000 15 C 4.514102 4.882706 5.047107 5.091502 0.000000 16 H 4.667521 4.811335 5.344281 5.246102 1.087283 17 H 4.198408 4.725544 4.800352 4.568898 1.088616 18 H 5.544683 5.950196 6.004530 6.110712 1.088031 19 O 4.229271 4.874011 4.213749 4.937412 2.434563 20 O 5.472786 6.136678 5.474796 6.106514 2.777877 21 O 2.982126 2.688912 3.352107 3.975805 3.320644 22 O 3.551858 3.143994 4.250950 4.317623 3.136399 23 H 3.295155 2.663028 4.085127 3.951926 3.910027 16 17 18 19 20 16 H 0.000000 17 H 1.769166 0.000000 18 H 1.772868 1.765789 0.000000 19 O 3.379222 2.650948 2.714842 0.000000 20 O 3.806343 3.039285 2.527236 1.296156 0.000000 21 O 3.124613 3.782465 4.235926 3.588096 4.700531 22 O 2.505370 3.576188 4.067782 4.309472 5.263601 23 H 3.284003 4.160446 4.899471 4.994638 6.033820 21 22 23 21 O 0.000000 22 O 1.427487 0.000000 23 H 1.872839 0.962415 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 -1.337586 1.162282 -1.876819 2 6 0 -1.486243 1.326491 -0.809984 3 1 0 -1.014618 2.268375 -0.538687 4 1 0 -2.553199 1.390755 -0.604363 5 6 0 -0.883602 0.198641 0.005111 6 6 0 0.559983 -0.119376 -0.450218 7 1 0 0.468677 -0.545911 -1.454252 8 6 0 1.315170 -1.100202 0.433357 9 1 0 0.665262 -1.958345 0.610971 10 1 0 1.499319 -0.641987 1.405679 11 6 0 2.625904 -1.560759 -0.190846 12 1 0 3.292404 -0.720179 -0.386911 13 1 0 2.450712 -2.067020 -1.141225 14 1 0 3.146016 -2.255439 0.467536 15 6 0 -1.068865 0.409326 1.495737 16 1 0 -0.493245 1.276007 1.811508 17 1 0 -0.738530 -0.457593 2.065309 18 1 0 -2.121390 0.581687 1.710898 19 8 0 -1.569623 -1.061658 -0.378441 20 8 0 -2.824417 -1.084542 -0.054423 21 8 0 1.304426 1.056669 -0.734759 22 8 0 1.569747 1.764159 0.476350 23 1 0 2.521022 1.645619 0.561605 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8464386 0.9739777 0.7881024 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 614.3956431509 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 = 614.3791833764 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.24D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p47.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000112 0.000585 0.000399 Ang= -0.08 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.181548485 A.U. after 14 cycles NFock= 14 Conv=0.98D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000001874 0.000022523 0.000082865 2 6 -0.000003549 -0.000046078 -0.000072517 3 1 -0.000023370 -0.000059171 -0.000002835 4 1 0.000059958 -0.000023087 0.000013117 5 6 0.000017553 -0.000176948 0.000097666 6 6 0.000032340 -0.000022216 0.000213417 7 1 0.000002612 0.000031790 0.000052699 8 6 0.000028034 0.000077637 0.000025854 9 1 0.000038415 0.000036561 -0.000056017 10 1 0.000003088 -0.000011897 -0.000164030 11 6 -0.000017049 -0.000008309 0.000023250 12 1 -0.000082523 -0.000066338 0.000047342 13 1 0.000005476 0.000031126 0.000058254 14 1 -0.000030195 0.000048274 -0.000054685 15 6 0.000071552 0.000191487 0.000059481 16 1 0.000021192 -0.000059559 -0.000026500 17 1 -0.000041013 0.000047298 -0.000072340 18 1 0.000183093 0.000002779 -0.000014255 19 8 0.000029317 0.000169280 -0.000026955 20 8 -0.000178614 -0.000142180 -0.000128441 21 8 0.000005271 -0.000027914 -0.000184885 22 8 0.000239791 0.000033051 0.000216842 23 1 -0.000363254 -0.000048108 -0.000087326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000363254 RMS 0.000097423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000474471 RMS 0.000094705 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= -4.33D-06 DEPred=-8.53D-06 R= 5.07D-01 TightC=F SS= 1.41D+00 RLast= 4.85D-02 DXNew= 9.5826D-01 1.4554D-01 Trust test= 5.07D-01 RLast= 4.85D-02 DXMaxT set to 5.70D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00275 0.00293 0.00323 0.00366 0.00425 Eigenvalues --- 0.00487 0.00604 0.01479 0.03471 0.03684 Eigenvalues --- 0.04263 0.04649 0.04841 0.05434 0.05499 Eigenvalues --- 0.05638 0.05652 0.05809 0.05820 0.06298 Eigenvalues --- 0.07682 0.08167 0.08326 0.12195 0.14781 Eigenvalues --- 0.15543 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16014 0.16046 0.16097 0.17018 Eigenvalues --- 0.17182 0.18517 0.21073 0.21994 0.25750 Eigenvalues --- 0.27451 0.29102 0.29286 0.29741 0.29862 Eigenvalues --- 0.30582 0.32895 0.33587 0.33980 0.34013 Eigenvalues --- 0.34091 0.34160 0.34205 0.34296 0.34361 Eigenvalues --- 0.34428 0.34461 0.34629 0.35153 0.37046 Eigenvalues --- 0.45114 0.50759 0.56908 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.00640333D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.67690 0.33094 0.01133 -0.01917 Iteration 1 RMS(Cart)= 0.00339144 RMS(Int)= 0.00001547 Iteration 2 RMS(Cart)= 0.00001705 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05902 -0.00008 -0.00007 0.00002 -0.00005 2.05897 R2 2.05553 -0.00006 -0.00007 0.00005 -0.00002 2.05551 R3 2.05694 -0.00006 -0.00007 0.00008 0.00000 2.05695 R4 2.86566 -0.00010 0.00008 -0.00024 -0.00016 2.86551 R5 2.92291 -0.00017 -0.00012 -0.00001 -0.00013 2.92278 R6 2.86633 -0.00005 0.00008 -0.00013 -0.00005 2.86629 R7 2.80679 0.00008 0.00013 -0.00019 -0.00006 2.80674 R8 2.06867 -0.00006 0.00006 -0.00020 -0.00015 2.06852 R9 2.87402 -0.00017 0.00007 -0.00036 -0.00029 2.87373 R10 2.68464 -0.00008 -0.00039 0.00068 0.00028 2.68492 R11 2.06174 -0.00006 -0.00012 0.00016 0.00004 2.06178 R12 2.06083 -0.00015 -0.00005 -0.00012 -0.00017 2.06066 R13 2.87820 -0.00014 0.00007 -0.00035 -0.00028 2.87792 R14 2.06079 -0.00011 -0.00012 0.00008 -0.00004 2.06075 R15 2.06163 -0.00007 -0.00008 0.00007 -0.00001 2.06162 R16 2.05847 -0.00008 -0.00009 0.00006 -0.00002 2.05845 R17 2.05467 -0.00004 -0.00006 0.00008 0.00002 2.05468 R18 2.05719 -0.00009 -0.00009 0.00005 -0.00004 2.05715 R19 2.05608 -0.00018 -0.00010 -0.00010 -0.00020 2.05588 R20 2.44938 0.00014 -0.00063 0.00137 0.00074 2.45012 R21 2.69756 0.00008 -0.00017 0.00019 0.00003 2.69759 R22 1.81870 -0.00036 -0.00028 0.00021 -0.00007 1.81863 A1 1.89183 0.00000 -0.00008 0.00015 0.00007 1.89190 A2 1.90455 0.00002 -0.00007 0.00024 0.00017 1.90472 A3 1.93904 0.00001 0.00006 -0.00001 0.00005 1.93908 A4 1.90368 0.00002 -0.00011 0.00020 0.00010 1.90377 A5 1.91521 -0.00001 0.00000 -0.00001 -0.00002 1.91520 A6 1.90913 -0.00004 0.00020 -0.00056 -0.00036 1.90877 A7 1.94506 0.00006 -0.00012 -0.00018 -0.00031 1.94475 A8 1.95669 0.00003 0.00006 -0.00025 -0.00020 1.95649 A9 1.88465 -0.00013 0.00001 -0.00036 -0.00034 1.88431 A10 2.01734 -0.00017 -0.00029 -0.00031 -0.00060 2.01674 A11 1.75239 0.00001 0.00001 0.00029 0.00030 1.75269 A12 1.89149 0.00020 0.00037 0.00093 0.00130 1.89279 A13 1.84654 0.00001 0.00006 0.00006 0.00012 1.84666 A14 2.00977 0.00006 -0.00009 0.00024 0.00015 2.00992 A15 1.95824 -0.00010 -0.00029 0.00010 -0.00019 1.95806 A16 1.89968 -0.00002 0.00031 -0.00053 -0.00023 1.89945 A17 1.75438 0.00003 0.00036 -0.00044 -0.00009 1.75430 A18 1.97147 0.00003 -0.00022 0.00041 0.00019 1.97165 A19 1.88183 -0.00002 -0.00002 -0.00005 -0.00007 1.88177 A20 1.90801 -0.00004 -0.00012 0.00013 0.00001 1.90802 A21 1.96518 0.00005 0.00010 -0.00004 0.00006 1.96524 A22 1.86077 0.00004 0.00008 0.00008 0.00015 1.86092 A23 1.91932 -0.00003 0.00004 -0.00022 -0.00017 1.91915 A24 1.92531 -0.00002 -0.00008 0.00010 0.00002 1.92534 A25 1.94612 -0.00005 -0.00019 0.00024 0.00005 1.94617 A26 1.93814 0.00000 0.00001 0.00001 0.00002 1.93817 A27 1.93483 0.00002 0.00018 -0.00024 -0.00006 1.93477 A28 1.87466 0.00002 0.00012 -0.00024 -0.00012 1.87455 A29 1.88432 0.00001 -0.00006 0.00007 0.00001 1.88433 A30 1.88311 0.00000 -0.00007 0.00016 0.00009 1.88320 A31 1.90865 -0.00004 0.00016 -0.00050 -0.00034 1.90832 A32 1.94604 -0.00004 0.00012 -0.00042 -0.00030 1.94574 A33 1.91187 0.00006 0.00000 0.00035 0.00035 1.91222 A34 1.89883 0.00002 -0.00019 0.00034 0.00015 1.89898 A35 1.90544 0.00000 -0.00013 0.00033 0.00019 1.90563 A36 1.89255 0.00000 0.00004 -0.00008 -0.00004 1.89251 A37 1.97966 0.00047 0.00076 -0.00013 0.00062 1.98028 A38 1.91532 -0.00033 -0.00014 -0.00029 -0.00043 1.91489 A39 1.76994 -0.00018 0.00031 -0.00085 -0.00054 1.76940 D1 0.84225 0.00004 0.00091 -0.00190 -0.00099 0.84126 D2 3.13435 -0.00012 0.00045 -0.00272 -0.00228 3.13208 D3 -1.06642 0.00006 0.00095 -0.00196 -0.00101 -1.06744 D4 -1.24953 0.00004 0.00098 -0.00207 -0.00110 -1.25063 D5 1.04257 -0.00012 0.00051 -0.00289 -0.00238 1.04019 D6 3.12499 0.00006 0.00102 -0.00214 -0.00112 3.12387 D7 2.94590 0.00005 0.00099 -0.00197 -0.00098 2.94492 D8 -1.04518 -0.00011 0.00052 -0.00279 -0.00227 -1.04745 D9 1.03723 0.00007 0.00103 -0.00203 -0.00100 1.03623 D10 -1.18637 0.00003 -0.00163 0.00345 0.00182 -1.18454 D11 2.99817 0.00002 -0.00200 0.00393 0.00193 3.00010 D12 0.71056 0.00002 -0.00131 0.00301 0.00170 0.71226 D13 2.83620 0.00008 -0.00133 0.00427 0.00294 2.83914 D14 0.73755 0.00007 -0.00170 0.00475 0.00305 0.74059 D15 -1.55006 0.00007 -0.00101 0.00383 0.00282 -1.54724 D16 0.80618 -0.00009 -0.00165 0.00312 0.00147 0.80764 D17 -1.29247 -0.00010 -0.00203 0.00360 0.00158 -1.29090 D18 2.70310 -0.00010 -0.00133 0.00268 0.00135 2.70445 D19 -1.15744 -0.00003 0.00187 -0.00675 -0.00489 -1.16232 D20 3.02509 0.00000 0.00193 -0.00659 -0.00466 3.02043 D21 0.93015 -0.00001 0.00180 -0.00645 -0.00465 0.92550 D22 1.09752 -0.00006 0.00148 -0.00754 -0.00606 1.09146 D23 -1.00314 -0.00004 0.00154 -0.00738 -0.00584 -1.00898 D24 -3.09808 -0.00005 0.00141 -0.00724 -0.00582 -3.10390 D25 3.04735 -0.00001 0.00157 -0.00676 -0.00518 3.04217 D26 0.94670 0.00001 0.00163 -0.00659 -0.00496 0.94174 D27 -1.14825 0.00000 0.00151 -0.00645 -0.00494 -1.15319 D28 -1.14566 0.00006 0.00587 0.00671 0.01258 -1.13308 D29 3.09953 0.00004 0.00600 0.00691 0.01291 3.11244 D30 0.97760 0.00014 0.00617 0.00673 0.01290 0.99050 D31 0.84459 0.00004 -0.00010 0.00025 0.00015 0.84475 D32 -1.17177 0.00002 -0.00012 0.00012 0.00000 -1.17177 D33 2.96499 0.00003 0.00001 -0.00008 -0.00007 2.96492 D34 -1.22464 0.00000 -0.00034 0.00041 0.00007 -1.22458 D35 3.04218 -0.00001 -0.00036 0.00027 -0.00008 3.04209 D36 0.89575 -0.00001 -0.00023 0.00007 -0.00016 0.89560 D37 3.12585 -0.00003 -0.00083 0.00103 0.00021 3.12606 D38 1.10949 -0.00005 -0.00085 0.00090 0.00006 1.10954 D39 -1.03694 -0.00004 -0.00072 0.00070 -0.00002 -1.03696 D40 1.21226 -0.00002 -0.00064 -0.00021 -0.00085 1.21141 D41 -3.11588 -0.00003 -0.00049 -0.00033 -0.00082 -3.11671 D42 -1.09459 -0.00003 -0.00003 -0.00103 -0.00106 -1.09565 D43 1.03446 0.00000 0.00000 0.00048 0.00048 1.03494 D44 -1.05556 0.00000 -0.00003 0.00062 0.00058 -1.05498 D45 3.13446 -0.00001 -0.00007 0.00057 0.00050 3.13496 D46 3.13339 0.00000 0.00008 0.00024 0.00032 3.13371 D47 1.04337 0.00000 0.00005 0.00037 0.00042 1.04379 D48 -1.04979 -0.00001 0.00000 0.00033 0.00033 -1.04945 D49 -1.10225 0.00002 0.00015 0.00027 0.00042 -1.10184 D50 3.09091 0.00002 0.00012 0.00040 0.00052 3.09143 D51 0.99775 0.00001 0.00008 0.00036 0.00043 0.99818 D52 1.93823 -0.00008 -0.00826 0.00294 -0.00532 1.93291 Item Value Threshold Converged? Maximum Force 0.000474 0.000450 NO RMS Force 0.000095 0.000300 YES Maximum Displacement 0.019123 0.001800 NO RMS Displacement 0.003392 0.001200 NO Predicted change in Energy=-3.408928D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.353671 1.093880 -1.918826 2 6 0 -1.496541 1.295703 -0.857697 3 1 0 -1.026750 2.248294 -0.623124 4 1 0 -2.562447 1.363430 -0.647775 5 6 0 -0.885070 0.199910 -0.006409 6 6 0 0.556309 -0.130022 -0.460018 7 1 0 0.459753 -0.591108 -1.448077 8 6 0 1.319935 -1.077959 0.451499 9 1 0 0.673570 -1.931200 0.662617 10 1 0 1.509228 -0.586241 1.406209 11 6 0 2.627619 -1.556432 -0.165219 12 1 0 3.290778 -0.721541 -0.394071 13 1 0 2.447576 -2.094976 -1.096755 14 1 0 3.153641 -2.227178 0.512967 15 6 0 -1.059585 0.465144 1.476763 16 1 0 -0.479570 1.341216 1.756554 17 1 0 -0.727194 -0.381442 2.074965 18 1 0 -2.110033 0.647844 1.693013 19 8 0 -1.570096 -1.075109 -0.339671 20 8 0 -2.826645 -1.084818 -0.020254 21 8 0 1.295520 1.037620 -0.789932 22 8 0 1.565430 1.787360 0.394466 23 1 0 2.516756 1.670234 0.480659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089559 0.000000 3 H 1.765897 1.087731 0.000000 4 H 1.774646 1.088489 1.772557 0.000000 5 C 2.162431 1.516361 2.143895 2.139795 0.000000 6 C 2.697050 2.530817 2.861655 3.462988 1.546671 7 H 2.519780 2.781311 3.309447 3.687057 2.124304 8 C 4.181326 3.909066 4.210190 4.716107 2.589339 9 H 4.463705 4.175361 4.691737 4.800367 2.723709 10 H 4.698388 4.207330 4.310912 4.959697 2.888976 11 C 5.094110 5.061907 5.295284 5.974550 3.930515 12 H 5.214550 5.215615 5.245325 6.218658 4.293840 13 H 5.029322 5.206718 5.582048 6.104300 4.190690 14 H 6.104007 5.992796 6.228661 6.849339 4.740432 15 C 3.465806 2.516040 2.755036 2.753029 1.516773 16 H 3.785980 2.805461 2.604816 3.181143 2.138936 17 H 4.303418 3.464854 3.779541 3.718339 2.166797 18 H 3.717043 2.702261 3.016527 2.489183 2.142245 19 O 2.691669 2.427861 3.379435 2.650691 1.485261 20 O 3.243601 2.852607 3.835715 2.541161 2.328182 21 O 2.880239 2.804782 2.624213 3.874308 2.463866 22 O 3.788586 3.344444 2.822649 4.278475 2.947142 23 H 4.590197 4.247119 3.756184 5.212081 3.737848 6 7 8 9 10 6 C 0.000000 7 H 1.094616 0.000000 8 C 1.520714 2.141337 0.000000 9 H 2.125630 2.509302 1.091044 0.000000 10 H 2.144526 3.041113 1.090453 1.749333 0.000000 11 C 2.532169 2.697633 1.522931 2.155011 2.159041 12 H 2.798493 3.023680 2.173993 3.070772 2.536382 13 H 2.800601 2.517238 2.168637 2.503858 3.069463 14 H 3.477197 3.712069 2.164940 2.502149 2.488905 15 C 2.591612 3.461032 3.015700 3.067430 2.776542 16 H 2.854957 3.858220 3.285391 3.638013 2.791621 17 H 2.852495 3.723523 2.703981 2.521630 2.343237 18 H 3.514256 4.243259 4.035397 3.932128 3.834615 19 O 2.330079 2.362860 2.996370 2.602213 3.573419 20 O 3.542513 3.617021 4.173334 3.665267 4.591640 21 O 1.420797 1.945357 2.453043 3.363125 2.739640 22 O 2.329125 3.205401 2.876382 3.833407 2.580846 23 H 2.822968 3.614547 2.997632 4.049786 2.638832 11 12 13 14 15 11 C 0.000000 12 H 1.090502 0.000000 13 H 1.090965 1.758146 0.000000 14 H 1.089282 1.763084 1.762728 0.000000 15 C 4.514238 4.881997 5.047512 5.092030 0.000000 16 H 4.663068 4.805796 5.340128 5.242153 1.087291 17 H 4.201642 4.728203 4.803661 4.572467 1.088594 18 H 5.545918 5.949781 6.006468 6.112653 1.087927 19 O 4.228820 4.874019 4.213667 4.936390 2.435658 20 O 5.476535 6.139590 5.476922 6.111721 2.786743 21 O 2.982258 2.689314 3.351795 3.976062 3.318456 22 O 3.552807 3.145346 4.251406 4.318908 3.132143 23 H 3.292540 2.661738 4.082869 3.949239 3.903162 16 17 18 19 20 16 H 0.000000 17 H 1.769252 0.000000 18 H 1.772911 1.765661 0.000000 19 O 3.379650 2.649929 2.718805 0.000000 20 O 3.814636 3.048339 2.539868 1.296548 0.000000 21 O 3.118927 3.783218 4.232580 3.588609 4.699935 22 O 2.497269 3.575458 4.061250 4.308620 5.264192 23 H 3.273245 4.156248 4.891039 4.991213 6.032674 21 22 23 21 O 0.000000 22 O 1.427501 0.000000 23 H 1.872436 0.962377 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 -1.340448 1.153527 -1.877679 2 6 0 -1.488461 1.321156 -0.811316 3 1 0 -1.018257 2.264767 -0.543614 4 1 0 -2.555321 1.384056 -0.604767 5 6 0 -0.883283 0.197227 0.007154 6 6 0 0.559855 -0.120557 -0.449522 7 1 0 0.467623 -0.549228 -1.452477 8 6 0 1.317128 -1.098945 0.434711 9 1 0 0.668218 -1.957357 0.614775 10 1 0 1.502321 -0.638753 1.405801 11 6 0 2.627164 -1.559659 -0.190481 12 1 0 3.292928 -0.719046 -0.388778 13 1 0 2.451020 -2.067420 -1.139878 14 1 0 3.148518 -2.253000 0.468309 15 6 0 -1.065015 0.414628 1.497225 16 1 0 -0.484955 1.280089 1.808207 17 1 0 -0.737177 -0.451507 2.069388 18 1 0 -2.116254 0.592206 1.713902 19 8 0 -1.568761 -1.065043 -0.370728 20 8 0 -2.826961 -1.082724 -0.058225 21 8 0 1.302765 1.055762 -0.737660 22 8 0 1.567828 1.766251 0.471763 23 1 0 2.518493 1.644606 0.558983 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8470630 0.9736685 0.7880596 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 614.3973875416 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 = 614.3809236124 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.24D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p47.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001063 -0.000314 -0.000218 Ang= 0.13 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.181550667 A.U. after 14 cycles NFock= 14 Conv=0.32D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000004167 0.000019723 0.000064841 2 6 -0.000004787 0.000058126 -0.000034547 3 1 -0.000021877 -0.000050961 -0.000009023 4 1 0.000094654 0.000005123 -0.000019580 5 6 -0.000052330 -0.000037903 -0.000152554 6 6 -0.000002288 -0.000038794 0.000052913 7 1 -0.000014489 0.000011450 0.000010998 8 6 -0.000011148 0.000049336 0.000044116 9 1 0.000033088 0.000062880 -0.000034507 10 1 -0.000000914 -0.000004948 -0.000081951 11 6 0.000046234 -0.000021097 -0.000001987 12 1 -0.000066580 -0.000052623 0.000044493 13 1 0.000003619 0.000020970 0.000062244 14 1 -0.000018752 0.000040405 -0.000058722 15 6 0.000020749 -0.000020335 0.000024457 16 1 -0.000078471 -0.000089687 0.000003420 17 1 -0.000004607 0.000036954 -0.000039233 18 1 0.000053799 -0.000004397 -0.000006371 19 8 -0.000194554 0.000087805 0.000113712 20 8 0.000251192 -0.000027143 -0.000015570 21 8 -0.000104851 -0.000107041 -0.000048257 22 8 0.000380681 0.000031874 0.000103460 23 1 -0.000304201 0.000030284 -0.000022353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380681 RMS 0.000086178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000306434 RMS 0.000054398 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= -2.18D-06 DEPred=-3.41D-06 R= 6.40D-01 TightC=F SS= 1.41D+00 RLast= 2.90D-02 DXNew= 9.5826D-01 8.7037D-02 Trust test= 6.40D-01 RLast= 2.90D-02 DXMaxT set to 5.70D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00323 0.00359 0.00410 0.00434 Eigenvalues --- 0.00487 0.00651 0.01558 0.03487 0.03687 Eigenvalues --- 0.04250 0.04643 0.04838 0.05436 0.05497 Eigenvalues --- 0.05644 0.05655 0.05807 0.05815 0.06344 Eigenvalues --- 0.07917 0.08319 0.08508 0.12197 0.14759 Eigenvalues --- 0.15643 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16003 0.16037 0.16052 0.16226 0.17035 Eigenvalues --- 0.17422 0.18741 0.21107 0.22016 0.25606 Eigenvalues --- 0.27508 0.29111 0.29374 0.29501 0.29852 Eigenvalues --- 0.30268 0.32782 0.33788 0.34006 0.34058 Eigenvalues --- 0.34151 0.34185 0.34224 0.34300 0.34360 Eigenvalues --- 0.34434 0.34485 0.34776 0.35604 0.36801 Eigenvalues --- 0.45294 0.54921 0.55356 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-6.06707915D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.63036 0.24482 0.10464 0.01758 0.00260 Iteration 1 RMS(Cart)= 0.00238713 RMS(Int)= 0.00000386 Iteration 2 RMS(Cart)= 0.00000459 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05897 -0.00007 -0.00004 -0.00010 -0.00014 2.05883 R2 2.05551 -0.00006 -0.00005 -0.00006 -0.00011 2.05541 R3 2.05695 -0.00010 -0.00007 -0.00011 -0.00017 2.05677 R4 2.86551 0.00000 0.00002 -0.00004 -0.00002 2.86548 R5 2.92278 -0.00008 -0.00002 -0.00019 -0.00021 2.92258 R6 2.86629 -0.00003 -0.00001 -0.00004 -0.00005 2.86623 R7 2.80674 -0.00010 0.00008 -0.00027 -0.00019 2.80655 R8 2.06852 -0.00001 0.00005 -0.00010 -0.00005 2.06847 R9 2.87373 -0.00008 0.00007 -0.00029 -0.00022 2.87351 R10 2.68492 -0.00006 -0.00026 0.00020 -0.00006 2.68486 R11 2.06178 -0.00008 -0.00009 -0.00004 -0.00013 2.06164 R12 2.06066 -0.00007 -0.00001 -0.00016 -0.00017 2.06048 R13 2.87792 -0.00005 0.00008 -0.00022 -0.00014 2.87778 R14 2.06075 -0.00009 -0.00007 -0.00011 -0.00018 2.06057 R15 2.06162 -0.00006 -0.00006 -0.00006 -0.00012 2.06150 R16 2.05845 -0.00007 -0.00006 -0.00008 -0.00014 2.05831 R17 2.05468 -0.00011 -0.00007 -0.00013 -0.00019 2.05449 R18 2.05715 -0.00005 -0.00006 -0.00005 -0.00011 2.05704 R19 2.05588 -0.00005 0.00000 -0.00015 -0.00015 2.05573 R20 2.45012 -0.00025 -0.00057 0.00045 -0.00012 2.45000 R21 2.69759 0.00011 -0.00003 0.00021 0.00018 2.69776 R22 1.81863 -0.00031 -0.00016 -0.00023 -0.00040 1.81823 A1 1.89190 0.00000 -0.00004 0.00001 -0.00003 1.89187 A2 1.90472 0.00000 -0.00008 0.00014 0.00006 1.90478 A3 1.93908 0.00001 -0.00001 0.00006 0.00005 1.93913 A4 1.90377 0.00000 -0.00007 0.00005 -0.00002 1.90375 A5 1.91520 -0.00001 -0.00001 -0.00005 -0.00006 1.91514 A6 1.90877 0.00001 0.00021 -0.00021 0.00000 1.90877 A7 1.94475 -0.00004 0.00006 -0.00016 -0.00010 1.94465 A8 1.95649 0.00004 0.00009 0.00007 0.00016 1.95665 A9 1.88431 0.00006 0.00014 0.00025 0.00039 1.88470 A10 2.01674 0.00000 0.00015 -0.00047 -0.00031 2.01643 A11 1.75269 0.00001 -0.00010 0.00012 0.00002 1.75271 A12 1.89279 -0.00007 -0.00038 0.00026 -0.00012 1.89267 A13 1.84666 -0.00003 -0.00010 0.00001 -0.00009 1.84658 A14 2.00992 -0.00001 -0.00002 0.00001 -0.00001 2.00991 A15 1.95806 0.00005 0.00002 -0.00001 0.00001 1.95807 A16 1.89945 0.00004 0.00013 0.00010 0.00023 1.89968 A17 1.75430 -0.00001 0.00013 -0.00014 -0.00001 1.75428 A18 1.97165 -0.00004 -0.00013 0.00002 -0.00011 1.97154 A19 1.88177 -0.00003 0.00004 -0.00015 -0.00011 1.88166 A20 1.90802 -0.00003 -0.00009 -0.00005 -0.00015 1.90787 A21 1.96524 0.00005 0.00000 0.00015 0.00015 1.96538 A22 1.86092 0.00002 0.00003 0.00015 0.00018 1.86110 A23 1.91915 -0.00001 0.00008 -0.00010 -0.00001 1.91914 A24 1.92534 -0.00002 -0.00005 0.00000 -0.00006 1.92528 A25 1.94617 -0.00004 -0.00014 -0.00003 -0.00018 1.94599 A26 1.93817 -0.00001 -0.00001 0.00001 0.00000 1.93817 A27 1.93477 0.00004 0.00010 0.00004 0.00015 1.93492 A28 1.87455 0.00003 0.00013 -0.00004 0.00009 1.87463 A29 1.88433 0.00000 -0.00002 -0.00002 -0.00004 1.88429 A30 1.88320 -0.00001 -0.00005 0.00004 -0.00002 1.88318 A31 1.90832 0.00005 0.00019 -0.00004 0.00015 1.90847 A32 1.94574 -0.00003 0.00017 -0.00035 -0.00017 1.94557 A33 1.91222 0.00000 -0.00017 0.00026 0.00009 1.91231 A34 1.89898 -0.00001 -0.00013 0.00010 -0.00002 1.89896 A35 1.90563 -0.00003 -0.00012 0.00007 -0.00005 1.90558 A36 1.89251 0.00001 0.00004 -0.00005 0.00000 1.89250 A37 1.98028 0.00002 0.00011 0.00021 0.00032 1.98060 A38 1.91489 0.00009 0.00013 -0.00003 0.00010 1.91499 A39 1.76940 0.00000 0.00026 -0.00033 -0.00008 1.76932 D1 0.84126 0.00000 0.00079 -0.00095 -0.00017 0.84109 D2 3.13208 0.00001 0.00113 -0.00168 -0.00055 3.13153 D3 -1.06744 -0.00002 0.00080 -0.00115 -0.00035 -1.06778 D4 -1.25063 0.00001 0.00086 -0.00098 -0.00012 -1.25074 D5 1.04019 0.00001 0.00120 -0.00170 -0.00050 1.03969 D6 3.12387 -0.00002 0.00087 -0.00117 -0.00030 3.12357 D7 2.94492 0.00001 0.00082 -0.00087 -0.00006 2.94486 D8 -1.04745 0.00002 0.00116 -0.00160 -0.00044 -1.04789 D9 1.03623 -0.00001 0.00083 -0.00107 -0.00024 1.03599 D10 -1.18454 -0.00002 -0.00104 -0.00227 -0.00332 -1.18786 D11 3.00010 -0.00004 -0.00112 -0.00241 -0.00354 2.99656 D12 0.71226 -0.00002 -0.00093 -0.00244 -0.00337 0.70889 D13 2.83914 -0.00004 -0.00136 -0.00181 -0.00317 2.83597 D14 0.74059 -0.00007 -0.00144 -0.00195 -0.00339 0.73721 D15 -1.54724 -0.00004 -0.00125 -0.00197 -0.00323 -1.55047 D16 0.80764 0.00004 -0.00092 -0.00198 -0.00290 0.80474 D17 -1.29090 0.00002 -0.00100 -0.00212 -0.00312 -1.29402 D18 2.70445 0.00004 -0.00081 -0.00215 -0.00296 2.70149 D19 -1.16232 0.00002 0.00267 -0.00321 -0.00054 -1.16286 D20 3.02043 0.00002 0.00259 -0.00310 -0.00050 3.01993 D21 0.92550 0.00003 0.00254 -0.00299 -0.00045 0.92505 D22 1.09146 0.00001 0.00298 -0.00380 -0.00082 1.09064 D23 -1.00898 0.00001 0.00290 -0.00368 -0.00078 -1.00976 D24 -3.10390 0.00001 0.00284 -0.00357 -0.00073 -3.10463 D25 3.04217 -0.00003 0.00270 -0.00374 -0.00104 3.04113 D26 0.94174 -0.00003 0.00262 -0.00362 -0.00100 0.94073 D27 -1.15319 -0.00002 0.00256 -0.00352 -0.00095 -1.15414 D28 -1.13308 -0.00006 -0.00262 -0.00353 -0.00615 -1.13923 D29 3.11244 -0.00004 -0.00269 -0.00350 -0.00619 3.10626 D30 0.99050 -0.00002 -0.00266 -0.00314 -0.00579 0.98471 D31 0.84475 -0.00001 -0.00028 0.00001 -0.00027 0.84447 D32 -1.17177 -0.00001 -0.00028 -0.00007 -0.00035 -1.17212 D33 2.96492 -0.00001 -0.00015 -0.00013 -0.00027 2.96465 D34 -1.22458 0.00000 -0.00023 -0.00008 -0.00032 -1.22490 D35 3.04209 0.00000 -0.00024 -0.00016 -0.00040 3.04170 D36 0.89560 0.00000 -0.00010 -0.00022 -0.00032 0.89528 D37 3.12606 0.00000 -0.00040 0.00002 -0.00038 3.12568 D38 1.10954 0.00000 -0.00040 -0.00005 -0.00045 1.10909 D39 -1.03696 0.00001 -0.00026 -0.00011 -0.00038 -1.03733 D40 1.21141 0.00004 0.00007 0.00128 0.00135 1.21276 D41 -3.11671 0.00002 0.00004 0.00121 0.00125 -3.11546 D42 -1.09565 0.00005 0.00020 0.00126 0.00146 -1.09419 D43 1.03494 0.00000 -0.00022 0.00051 0.00029 1.03523 D44 -1.05498 0.00000 -0.00027 0.00057 0.00030 -1.05468 D45 3.13496 0.00000 -0.00027 0.00049 0.00022 3.13518 D46 3.13371 0.00000 -0.00011 0.00035 0.00024 3.13395 D47 1.04379 0.00000 -0.00017 0.00041 0.00024 1.04404 D48 -1.04945 -0.00001 -0.00016 0.00033 0.00017 -1.04929 D49 -1.10184 0.00001 -0.00006 0.00047 0.00042 -1.10142 D50 3.09143 0.00001 -0.00011 0.00054 0.00042 3.09185 D51 0.99818 0.00000 -0.00011 0.00046 0.00035 0.99853 D52 1.93291 -0.00002 -0.00045 -0.00362 -0.00406 1.92885 Item Value Threshold Converged? Maximum Force 0.000306 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.007348 0.001800 NO RMS Displacement 0.002387 0.001200 NO Predicted change in Energy=-9.713127D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.352222 1.097361 -1.918424 2 6 0 -1.495680 1.297407 -0.857113 3 1 0 -1.025414 2.249216 -0.620586 4 1 0 -2.561580 1.365510 -0.647764 5 6 0 -0.885495 0.199794 -0.007270 6 6 0 0.555800 -0.130295 -0.460659 7 1 0 0.459108 -0.592790 -1.448015 8 6 0 1.319940 -1.076387 0.452150 9 1 0 0.673801 -1.929291 0.664949 10 1 0 1.509488 -0.582830 1.405754 11 6 0 2.627457 -1.555760 -0.164035 12 1 0 3.290348 -0.721156 -0.394250 13 1 0 2.447266 -2.095749 -1.094630 14 1 0 3.153753 -2.225328 0.514987 15 6 0 -1.060097 0.462779 1.476263 16 1 0 -0.479004 1.337434 1.757846 17 1 0 -0.729068 -0.385330 2.072957 18 1 0 -2.110261 0.646553 1.692584 19 8 0 -1.571035 -1.074338 -0.342429 20 8 0 -2.825969 -1.086821 -0.017075 21 8 0 1.294543 1.037076 -0.792439 22 8 0 1.566089 1.787880 0.391024 23 1 0 2.516742 1.667675 0.478062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089486 0.000000 3 H 1.765774 1.087674 0.000000 4 H 1.774549 1.088397 1.772422 0.000000 5 C 2.162399 1.516349 2.143797 2.139717 0.000000 6 C 2.696807 2.530628 2.861449 3.462730 1.546561 7 H 2.521668 2.782662 3.311411 3.687804 2.124121 8 C 4.181537 3.908552 4.208453 4.715810 2.589139 9 H 4.465334 4.175512 4.690400 4.800690 2.723286 10 H 4.697083 4.205579 4.307235 4.958484 2.888785 11 C 5.094583 5.061736 5.294313 5.974439 3.930315 12 H 5.213786 5.214873 5.244057 6.217998 4.293665 13 H 5.030974 5.207374 5.582378 6.104797 4.190366 14 H 6.104552 5.992457 6.227078 6.849170 4.740199 15 C 3.465823 2.516144 2.754875 2.753337 1.516745 16 H 3.786173 2.805929 2.605158 3.181960 2.138947 17 H 4.303233 3.464767 3.779396 3.718315 2.166606 18 H 3.717154 2.702272 3.015987 2.489542 2.142230 19 O 2.692195 2.428117 3.379509 2.650899 1.485162 20 O 3.249263 2.856550 3.838668 2.545899 2.328286 21 O 2.876950 2.803087 2.623169 3.872787 2.463756 22 O 3.785090 3.342579 2.819942 4.277280 2.948036 23 H 4.586642 4.244917 3.753943 5.210388 3.737036 6 7 8 9 10 6 C 0.000000 7 H 1.094588 0.000000 8 C 1.520598 2.141384 0.000000 9 H 2.125395 2.509371 1.090974 0.000000 10 H 2.144249 3.040953 1.090361 1.749320 0.000000 11 C 2.532133 2.697713 1.522854 2.154880 2.158862 12 H 2.798442 3.023709 2.173727 3.070474 2.535864 13 H 2.800459 2.517248 2.168523 2.503798 3.069246 14 H 3.477126 3.712097 2.164922 2.502056 2.488950 15 C 2.591240 3.460290 3.013704 3.063761 2.775074 16 H 2.854262 3.857896 3.281397 3.632475 2.786662 17 H 2.852216 3.721833 2.702407 2.516812 2.344205 18 H 3.513948 4.242757 4.034039 3.929632 3.833567 19 O 2.329940 2.361290 2.998181 2.604812 3.575939 20 O 3.542326 3.617097 4.172390 3.663783 4.590712 21 O 1.420765 1.945300 2.452829 3.362831 2.739041 22 O 2.329258 3.205473 2.875473 3.832567 2.579370 23 H 2.821203 3.612939 2.993807 4.045927 2.634378 11 12 13 14 15 11 C 0.000000 12 H 1.090407 0.000000 13 H 1.090900 1.758075 0.000000 14 H 1.089210 1.762924 1.762606 0.000000 15 C 4.512552 4.881279 5.045508 5.089843 0.000000 16 H 4.659860 4.803885 5.337267 5.237832 1.087189 17 H 4.200035 4.728169 4.800858 4.570466 1.088537 18 H 5.544654 5.949124 6.004984 6.110996 1.087848 19 O 4.229766 4.874470 4.213767 4.937971 2.435451 20 O 5.475523 6.138836 5.475954 6.110349 2.783814 21 O 2.982339 2.689455 3.351818 3.976091 3.319812 22 O 3.551692 3.144039 4.250437 4.317624 3.135361 23 H 3.288629 2.658177 4.079405 3.944948 3.904095 16 17 18 19 20 16 H 0.000000 17 H 1.769108 0.000000 18 H 1.772732 1.765549 0.000000 19 O 3.379397 2.649099 2.719100 0.000000 20 O 3.812559 3.042584 2.537667 1.296484 0.000000 21 O 3.120838 3.785331 4.233265 3.587772 4.700079 22 O 2.500701 3.580431 4.063525 4.309499 5.265038 23 H 3.274355 4.158582 4.891514 4.990166 6.031333 21 22 23 21 O 0.000000 22 O 1.427595 0.000000 23 H 1.872324 0.962167 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 -1.337450 1.161662 -1.874865 2 6 0 -1.486375 1.325422 -0.808102 3 1 0 -1.015238 2.267346 -0.536359 4 1 0 -2.553269 1.388950 -0.602407 5 6 0 -0.883492 0.197686 0.006794 6 6 0 0.559548 -0.120212 -0.449745 7 1 0 0.467307 -0.548208 -1.452958 8 6 0 1.316381 -1.099069 0.434143 9 1 0 0.667092 -1.957172 0.613889 10 1 0 1.501737 -0.639102 1.405204 11 6 0 2.626210 -1.560225 -0.190970 12 1 0 3.292307 -0.719855 -0.388659 13 1 0 2.449976 -2.067414 -1.140584 14 1 0 3.147152 -2.254082 0.467484 15 6 0 -1.065776 0.409894 1.497518 16 1 0 -0.484244 1.272882 1.812244 17 1 0 -0.740051 -0.459075 2.066472 18 1 0 -2.116706 0.588744 1.714251 19 8 0 -1.570093 -1.062435 -0.375804 20 8 0 -2.826853 -1.082965 -0.057990 21 8 0 1.302832 1.056032 -0.737063 22 8 0 1.569494 1.764978 0.473026 23 1 0 2.519365 1.639469 0.561108 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8471836 0.9737344 0.7881132 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 614.4218119745 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 = 614.4053415413 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.24D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p47.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000846 0.000071 0.000245 Ang= -0.10 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.181551631 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000002438 0.000011159 0.000025058 2 6 -0.000023799 -0.000021084 -0.000021510 3 1 -0.000014204 -0.000018199 -0.000002171 4 1 0.000010991 0.000003187 -0.000001967 5 6 -0.000019280 -0.000018122 -0.000017004 6 6 0.000006279 -0.000012457 0.000006032 7 1 -0.000005883 -0.000006932 -0.000007384 8 6 -0.000011619 0.000000575 0.000002577 9 1 0.000011835 0.000021035 -0.000010437 10 1 -0.000008715 -0.000003920 -0.000019204 11 6 0.000024592 -0.000016065 -0.000009200 12 1 -0.000014620 -0.000013012 0.000012688 13 1 0.000002853 0.000007469 0.000024674 14 1 -0.000004917 0.000013791 -0.000021037 15 6 -0.000006061 -0.000004684 0.000004623 16 1 -0.000011497 -0.000015618 -0.000003220 17 1 -0.000007203 0.000014320 -0.000011753 18 1 0.000026638 0.000005667 0.000012990 19 8 -0.000140853 0.000047642 0.000049366 20 8 0.000187657 0.000020585 -0.000047660 21 8 -0.000029071 -0.000055153 0.000003805 22 8 0.000114204 0.000008628 0.000025182 23 1 -0.000084889 0.000031188 0.000005551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000187657 RMS 0.000037777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000193834 RMS 0.000025573 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= -9.63D-07 DEPred=-9.71D-07 R= 9.92D-01 Trust test= 9.92D-01 RLast= 1.53D-02 DXMaxT set to 5.70D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00221 0.00323 0.00364 0.00419 0.00442 Eigenvalues --- 0.00540 0.00664 0.01612 0.03488 0.03735 Eigenvalues --- 0.04271 0.04673 0.04835 0.05436 0.05495 Eigenvalues --- 0.05650 0.05655 0.05797 0.05819 0.06344 Eigenvalues --- 0.07941 0.08321 0.08451 0.12198 0.15276 Eigenvalues --- 0.15634 0.15939 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16015 0.16083 0.16169 0.16890 Eigenvalues --- 0.17714 0.18890 0.21177 0.21869 0.26146 Eigenvalues --- 0.27510 0.29077 0.29212 0.29836 0.29847 Eigenvalues --- 0.30615 0.32989 0.33564 0.33912 0.34010 Eigenvalues --- 0.34097 0.34169 0.34196 0.34302 0.34402 Eigenvalues --- 0.34458 0.34493 0.34779 0.35039 0.36989 Eigenvalues --- 0.45751 0.51534 0.58942 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.22721223D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.87088 0.06576 0.02893 0.02275 0.01169 Iteration 1 RMS(Cart)= 0.00057584 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05883 -0.00003 0.00000 -0.00009 -0.00010 2.05873 R2 2.05541 -0.00002 -0.00001 -0.00007 -0.00008 2.05533 R3 2.05677 -0.00001 0.00000 -0.00006 -0.00006 2.05671 R4 2.86548 -0.00001 0.00000 -0.00001 -0.00002 2.86547 R5 2.92258 0.00000 0.00002 -0.00007 -0.00005 2.92253 R6 2.86623 0.00000 -0.00001 0.00001 0.00000 2.86623 R7 2.80655 -0.00008 0.00004 -0.00032 -0.00028 2.80627 R8 2.06847 0.00001 0.00001 0.00001 0.00002 2.06849 R9 2.87351 -0.00002 0.00003 -0.00013 -0.00010 2.87341 R10 2.68486 -0.00002 -0.00006 0.00000 -0.00007 2.68479 R11 2.06164 -0.00003 -0.00001 -0.00008 -0.00009 2.06155 R12 2.06048 -0.00002 0.00000 -0.00009 -0.00008 2.06040 R13 2.87778 0.00001 0.00002 -0.00003 -0.00001 2.87777 R14 2.06057 -0.00002 -0.00001 -0.00008 -0.00009 2.06048 R15 2.06150 -0.00003 -0.00001 -0.00008 -0.00009 2.06141 R16 2.05831 -0.00002 -0.00001 -0.00008 -0.00009 2.05822 R17 2.05449 -0.00002 0.00000 -0.00009 -0.00008 2.05440 R18 2.05704 -0.00002 -0.00001 -0.00006 -0.00007 2.05697 R19 2.05573 -0.00002 0.00001 -0.00010 -0.00009 2.05564 R20 2.45000 -0.00019 -0.00014 -0.00015 -0.00029 2.44971 R21 2.69776 0.00005 -0.00004 0.00018 0.00014 2.69790 R22 1.81823 -0.00009 -0.00001 -0.00021 -0.00022 1.81801 A1 1.89187 0.00000 -0.00001 -0.00001 -0.00002 1.89185 A2 1.90478 0.00000 -0.00002 0.00005 0.00002 1.90481 A3 1.93913 0.00001 -0.00001 0.00008 0.00007 1.93920 A4 1.90375 0.00000 -0.00001 -0.00004 -0.00005 1.90370 A5 1.91514 0.00000 0.00000 -0.00003 -0.00002 1.91511 A6 1.90877 0.00000 0.00005 -0.00004 0.00000 1.90878 A7 1.94465 0.00003 0.00001 0.00018 0.00019 1.94484 A8 1.95665 0.00000 -0.00001 0.00010 0.00009 1.95674 A9 1.88470 -0.00002 -0.00001 -0.00008 -0.00009 1.88461 A10 2.01643 -0.00003 0.00005 -0.00024 -0.00019 2.01624 A11 1.75271 0.00000 -0.00001 -0.00004 -0.00004 1.75266 A12 1.89267 0.00001 -0.00004 0.00008 0.00003 1.89270 A13 1.84658 0.00000 -0.00001 0.00006 0.00004 1.84662 A14 2.00991 0.00000 0.00001 -0.00004 -0.00003 2.00988 A15 1.95807 0.00000 0.00000 -0.00005 -0.00006 1.95801 A16 1.89968 0.00000 -0.00001 0.00009 0.00007 1.89975 A17 1.75428 0.00000 0.00005 0.00004 0.00009 1.75437 A18 1.97154 0.00000 -0.00002 -0.00007 -0.00008 1.97146 A19 1.88166 -0.00001 0.00002 -0.00009 -0.00007 1.88158 A20 1.90787 -0.00001 -0.00001 -0.00008 -0.00010 1.90778 A21 1.96538 0.00002 -0.00001 0.00011 0.00010 1.96548 A22 1.86110 0.00000 0.00000 0.00005 0.00005 1.86115 A23 1.91914 0.00000 0.00002 0.00001 0.00002 1.91916 A24 1.92528 0.00000 -0.00001 0.00000 -0.00001 1.92527 A25 1.94599 -0.00001 -0.00002 -0.00007 -0.00009 1.94590 A26 1.93817 0.00000 0.00000 0.00001 0.00000 1.93817 A27 1.93492 0.00001 0.00001 0.00008 0.00010 1.93502 A28 1.87463 0.00001 0.00002 0.00004 0.00006 1.87470 A29 1.88429 0.00000 0.00000 -0.00004 -0.00004 1.88425 A30 1.88318 -0.00001 -0.00001 -0.00002 -0.00003 1.88314 A31 1.90847 0.00000 0.00002 -0.00002 0.00000 1.90847 A32 1.94557 -0.00001 0.00007 -0.00014 -0.00008 1.94549 A33 1.91231 0.00003 -0.00005 0.00026 0.00021 1.91252 A34 1.89896 0.00000 -0.00003 0.00000 -0.00003 1.89892 A35 1.90558 -0.00001 -0.00002 -0.00006 -0.00008 1.90550 A36 1.89250 -0.00001 0.00001 -0.00003 -0.00002 1.89249 A37 1.98060 -0.00004 0.00004 -0.00012 -0.00008 1.98052 A38 1.91499 0.00006 0.00001 0.00018 0.00018 1.91517 A39 1.76932 0.00004 0.00007 0.00014 0.00021 1.76953 D1 0.84109 0.00000 0.00022 -0.00064 -0.00042 0.84068 D2 3.13153 -0.00001 0.00030 -0.00073 -0.00044 3.13109 D3 -1.06778 0.00000 0.00023 -0.00064 -0.00041 -1.06819 D4 -1.25074 0.00000 0.00023 -0.00065 -0.00042 -1.25116 D5 1.03969 -0.00001 0.00031 -0.00075 -0.00044 1.03925 D6 3.12357 0.00000 0.00024 -0.00065 -0.00041 3.12316 D7 2.94486 0.00000 0.00022 -0.00056 -0.00034 2.94452 D8 -1.04789 0.00000 0.00029 -0.00065 -0.00036 -1.04825 D9 1.03599 0.00000 0.00023 -0.00056 -0.00033 1.03566 D10 -1.18786 0.00001 0.00039 -0.00007 0.00032 -1.18754 D11 2.99656 0.00001 0.00041 -0.00019 0.00022 2.99678 D12 0.70889 0.00001 0.00044 -0.00001 0.00042 0.70931 D13 2.83597 0.00000 0.00035 -0.00015 0.00019 2.83616 D14 0.73721 0.00000 0.00037 -0.00028 0.00009 0.73730 D15 -1.55047 0.00000 0.00039 -0.00010 0.00029 -1.55018 D16 0.80474 -0.00001 0.00038 -0.00011 0.00027 0.80501 D17 -1.29402 -0.00001 0.00040 -0.00024 0.00016 -1.29385 D18 2.70149 0.00000 0.00042 -0.00006 0.00037 2.70186 D19 -1.16286 -0.00002 0.00063 -0.00139 -0.00076 -1.16362 D20 3.01993 -0.00001 0.00061 -0.00128 -0.00067 3.01926 D21 0.92505 -0.00002 0.00058 -0.00132 -0.00073 0.92432 D22 1.09064 0.00001 0.00069 -0.00127 -0.00058 1.09006 D23 -1.00976 0.00001 0.00067 -0.00116 -0.00049 -1.01024 D24 -3.10463 0.00001 0.00064 -0.00119 -0.00055 -3.10518 D25 3.04113 0.00000 0.00068 -0.00140 -0.00072 3.04041 D26 0.94073 0.00000 0.00066 -0.00129 -0.00063 0.94011 D27 -1.15414 0.00000 0.00063 -0.00133 -0.00069 -1.15483 D28 -1.13923 0.00001 0.00038 0.00003 0.00041 -1.13882 D29 3.10626 -0.00001 0.00038 -0.00012 0.00025 3.10651 D30 0.98471 0.00001 0.00034 0.00014 0.00048 0.98519 D31 0.84447 0.00000 -0.00003 0.00062 0.00059 0.84506 D32 -1.17212 0.00001 -0.00003 0.00065 0.00061 -1.17150 D33 2.96465 0.00000 -0.00001 0.00063 0.00063 2.96528 D34 -1.22490 0.00000 -0.00001 0.00051 0.00050 -1.22440 D35 3.04170 0.00000 -0.00001 0.00054 0.00053 3.04223 D36 0.89528 0.00000 0.00002 0.00052 0.00054 0.89582 D37 3.12568 0.00000 -0.00005 0.00044 0.00039 3.12607 D38 1.10909 0.00000 -0.00005 0.00047 0.00042 1.10951 D39 -1.03733 0.00000 -0.00002 0.00046 0.00043 -1.03690 D40 1.21276 0.00000 -0.00026 0.00018 -0.00008 1.21268 D41 -3.11546 0.00000 -0.00025 0.00024 -0.00001 -3.11547 D42 -1.09419 0.00000 -0.00025 0.00034 0.00009 -1.09410 D43 1.03523 0.00000 -0.00008 0.00018 0.00010 1.03534 D44 -1.05468 0.00000 -0.00009 0.00017 0.00008 -1.05460 D45 3.13518 0.00000 -0.00009 0.00014 0.00006 3.13524 D46 3.13395 0.00000 -0.00005 0.00014 0.00010 3.13404 D47 1.04404 0.00000 -0.00006 0.00013 0.00007 1.04411 D48 -1.04929 0.00000 -0.00006 0.00010 0.00005 -1.04924 D49 -1.10142 0.00000 -0.00005 0.00021 0.00017 -1.10125 D50 3.09185 0.00000 -0.00006 0.00020 0.00015 3.09200 D51 0.99853 0.00000 -0.00005 0.00017 0.00012 0.99865 D52 1.92885 0.00002 -0.00001 0.00238 0.00237 1.93122 Item Value Threshold Converged? Maximum Force 0.000194 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.002755 0.001800 NO RMS Displacement 0.000576 0.001200 YES Predicted change in Energy=-1.384721D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.352360 1.097414 -1.918432 2 6 0 -1.495928 1.297277 -0.857153 3 1 0 -1.025942 2.249147 -0.620506 4 1 0 -2.561820 1.365135 -0.647854 5 6 0 -0.885536 0.199773 -0.007333 6 6 0 0.555672 -0.130512 -0.460766 7 1 0 0.458934 -0.592864 -1.448194 8 6 0 1.319629 -1.076724 0.451980 9 1 0 0.673544 -1.929746 0.664217 10 1 0 1.508661 -0.583386 1.405748 11 6 0 2.627507 -1.555690 -0.163742 12 1 0 3.290309 -0.720885 -0.393260 13 1 0 2.447856 -2.095336 -1.094585 14 1 0 3.153632 -2.225398 0.515199 15 6 0 -1.059754 0.462803 1.476237 16 1 0 -0.478016 1.336988 1.757776 17 1 0 -0.729164 -0.385555 2.072754 18 1 0 -2.109666 0.647315 1.692919 19 8 0 -1.571106 -1.074224 -0.342294 20 8 0 -2.825939 -1.086387 -0.017152 21 8 0 1.294585 1.036795 -0.792241 22 8 0 1.566278 1.787537 0.391314 23 1 0 2.517137 1.669133 0.477254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089435 0.000000 3 H 1.765686 1.087633 0.000000 4 H 1.774497 1.088364 1.772327 0.000000 5 C 2.162402 1.516340 2.143741 2.139688 0.000000 6 C 2.696882 2.530764 2.861782 3.462762 1.546535 7 H 2.521696 2.782706 3.311639 3.687718 2.124137 8 C 4.181537 3.908590 4.208722 4.715714 2.589047 9 H 4.465205 4.175506 4.690619 4.800558 2.723336 10 H 4.696882 4.205375 4.307339 4.958109 2.888307 11 C 5.094825 5.061913 5.294630 5.974505 3.930342 12 H 5.214090 5.215002 5.244307 6.218016 4.293511 13 H 5.031304 5.207651 5.582702 6.105022 4.190602 14 H 6.104719 5.992579 6.227376 6.849162 4.740187 15 C 3.465852 2.516209 2.754723 2.753574 1.516745 16 H 3.786341 2.806346 2.605472 3.182780 2.138911 17 H 4.303154 3.464709 3.779336 3.718232 2.166523 18 H 3.717251 2.702220 3.015337 2.489765 2.142345 19 O 2.692224 2.427910 3.379260 2.650539 1.485016 20 O 3.248890 2.855938 3.837943 2.545094 2.327975 21 O 2.877203 2.803396 2.623764 3.873050 2.463659 22 O 3.785451 3.343073 2.820722 4.277790 2.948102 23 H 4.586848 4.245422 3.754318 5.210958 3.737917 6 7 8 9 10 6 C 0.000000 7 H 1.094597 0.000000 8 C 1.520543 2.141396 0.000000 9 H 2.125259 2.509101 1.090926 0.000000 10 H 2.144099 3.040889 1.090316 1.749279 0.000000 11 C 2.532165 2.698066 1.522848 2.154857 2.158817 12 H 2.798453 3.024229 2.173621 3.070352 2.535666 13 H 2.800468 2.517592 2.168485 2.503795 3.069160 14 H 3.477133 3.712341 2.164952 2.502090 2.489018 15 C 2.591063 3.460224 3.013422 3.063983 2.774210 16 H 2.853769 3.857519 3.280646 3.632288 2.785435 17 H 2.852117 3.721777 2.702254 2.517159 2.343479 18 H 3.513887 4.242917 4.033894 3.930105 3.832673 19 O 2.329766 2.361310 2.997870 2.604502 3.575128 20 O 3.542003 3.616882 4.172040 3.663591 4.589817 21 O 1.420730 1.945347 2.452687 3.362637 2.738973 22 O 2.329437 3.205668 2.875501 3.832707 2.579472 23 H 2.822401 3.613887 2.995729 4.047928 2.636848 11 12 13 14 15 11 C 0.000000 12 H 1.090360 0.000000 13 H 1.090854 1.758039 0.000000 14 H 1.089163 1.762821 1.762509 0.000000 15 C 4.512177 4.880490 5.045447 5.089464 0.000000 16 H 4.658765 4.802299 5.336435 5.236741 1.087144 17 H 4.199806 4.727561 4.800921 4.570241 1.088500 18 H 5.544477 5.948432 6.005274 6.110794 1.087800 19 O 4.229898 4.874505 4.214340 4.937979 2.435362 20 O 5.475565 6.138692 5.476473 6.110321 2.783813 21 O 2.982058 2.689152 3.351372 3.975847 3.319393 22 O 3.551262 3.143250 4.249915 4.317254 3.134968 23 H 3.289763 2.658529 4.080037 3.946383 3.904785 16 17 18 19 20 16 H 0.000000 17 H 1.769022 0.000000 18 H 1.772607 1.765469 0.000000 19 O 3.379213 2.648695 2.719529 0.000000 20 O 3.812592 3.042259 2.538329 1.296330 0.000000 21 O 3.120067 3.785080 4.232805 3.587622 4.699722 22 O 2.499871 3.580311 4.062862 4.309412 5.264775 23 H 3.274294 4.160028 4.891754 4.991131 6.032064 21 22 23 21 O 0.000000 22 O 1.427666 0.000000 23 H 1.872459 0.962048 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 -1.337837 1.161589 -1.874836 2 6 0 -1.486801 1.325187 -0.808105 3 1 0 -1.016003 2.267217 -0.536307 4 1 0 -2.553675 1.388385 -0.602381 5 6 0 -0.883545 0.197637 0.006759 6 6 0 0.559398 -0.120344 -0.449942 7 1 0 0.467067 -0.548234 -1.453200 8 6 0 1.316206 -1.099227 0.433846 9 1 0 0.667062 -1.957479 0.613106 10 1 0 1.501084 -0.639437 1.405033 11 6 0 2.626383 -1.559898 -0.190882 12 1 0 3.292299 -0.719300 -0.387947 13 1 0 2.450657 -2.066781 -1.140698 14 1 0 3.147268 -2.253827 0.467464 15 6 0 -1.065341 0.409917 1.497532 16 1 0 -0.483215 1.272494 1.812127 17 1 0 -0.739933 -0.459249 2.066297 18 1 0 -2.116016 0.589407 1.714733 19 8 0 -1.570099 -1.062427 -0.375544 20 8 0 -2.826728 -1.082730 -0.057826 21 8 0 1.302725 1.055881 -0.737052 22 8 0 1.569572 1.764821 0.473084 23 1 0 2.519676 1.641233 0.560058 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8474612 0.9737460 0.7881577 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 614.4403748445 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 = 614.4239054002 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.24D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p47.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 -0.000034 -0.000014 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.181551741 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000002545 -0.000001514 -0.000006138 2 6 0.000005758 -0.000008937 0.000004886 3 1 0.000002256 0.000009164 0.000001998 4 1 -0.000006975 -0.000000150 0.000003889 5 6 -0.000006978 -0.000014702 -0.000009799 6 6 0.000027676 0.000026419 0.000025697 7 1 0.000003401 0.000006666 -0.000006227 8 6 -0.000002721 -0.000014597 0.000006879 9 1 -0.000002454 -0.000008053 0.000002358 10 1 0.000004976 0.000003392 0.000002148 11 6 -0.000001006 0.000003805 -0.000008610 12 1 0.000005163 0.000005645 0.000000231 13 1 -0.000000691 -0.000004487 -0.000004832 14 1 -0.000000116 -0.000004113 0.000005906 15 6 -0.000005221 -0.000001750 -0.000003157 16 1 0.000002802 0.000007434 0.000004214 17 1 -0.000002021 -0.000003260 0.000002521 18 1 -0.000008617 0.000004424 0.000004119 19 8 -0.000042957 0.000005439 0.000011563 20 8 0.000029591 -0.000003452 -0.000009057 21 8 0.000016443 0.000002987 -0.000028143 22 8 -0.000045420 0.000007394 0.000015214 23 1 0.000024565 -0.000017757 -0.000015660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045420 RMS 0.000012834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041998 RMS 0.000008222 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= -1.10D-07 DEPred=-1.38D-07 R= 7.95D-01 Trust test= 7.95D-01 RLast= 3.90D-03 DXMaxT set to 5.70D-01 ITU= 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00205 0.00323 0.00365 0.00418 0.00442 Eigenvalues --- 0.00555 0.00665 0.01610 0.03480 0.03769 Eigenvalues --- 0.04303 0.04702 0.04853 0.05430 0.05499 Eigenvalues --- 0.05652 0.05664 0.05794 0.05817 0.06550 Eigenvalues --- 0.07933 0.08334 0.08569 0.12200 0.15158 Eigenvalues --- 0.15539 0.15992 0.16000 0.16000 0.16003 Eigenvalues --- 0.16015 0.16064 0.16122 0.16426 0.17211 Eigenvalues --- 0.18224 0.19136 0.21204 0.22124 0.25934 Eigenvalues --- 0.27625 0.29090 0.29541 0.29636 0.30073 Eigenvalues --- 0.30588 0.33260 0.33791 0.34010 0.34092 Eigenvalues --- 0.34157 0.34185 0.34263 0.34347 0.34404 Eigenvalues --- 0.34472 0.34566 0.34913 0.36063 0.37262 Eigenvalues --- 0.45354 0.50936 0.57456 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.50830435D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.85415 0.15985 -0.00335 -0.00829 -0.00235 Iteration 1 RMS(Cart)= 0.00017017 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05873 0.00001 0.00001 -0.00001 0.00001 2.05874 R2 2.05533 0.00001 0.00001 0.00000 0.00001 2.05534 R3 2.05671 0.00001 0.00001 0.00001 0.00001 2.05672 R4 2.86547 -0.00001 0.00000 -0.00001 -0.00001 2.86545 R5 2.92253 0.00003 0.00000 0.00007 0.00008 2.92260 R6 2.86623 0.00001 0.00000 0.00003 0.00003 2.86626 R7 2.80627 0.00000 0.00004 -0.00006 -0.00003 2.80625 R8 2.06849 0.00000 0.00000 0.00002 0.00001 2.06850 R9 2.87341 0.00002 0.00001 0.00002 0.00003 2.87344 R10 2.68479 0.00000 0.00001 -0.00003 -0.00001 2.68478 R11 2.06155 0.00001 0.00001 0.00000 0.00001 2.06156 R12 2.06040 0.00000 0.00001 -0.00001 0.00000 2.06040 R13 2.87777 0.00001 0.00000 0.00002 0.00002 2.87778 R14 2.06048 0.00001 0.00001 0.00000 0.00001 2.06049 R15 2.06141 0.00001 0.00001 -0.00001 0.00001 2.06142 R16 2.05822 0.00001 0.00001 -0.00001 0.00001 2.05823 R17 2.05440 0.00001 0.00001 0.00000 0.00001 2.05442 R18 2.05697 0.00000 0.00001 -0.00001 0.00000 2.05697 R19 2.05564 0.00001 0.00001 0.00001 0.00001 2.05566 R20 2.44971 -0.00003 0.00005 -0.00012 -0.00007 2.44964 R21 2.69790 -0.00001 -0.00002 0.00002 0.00000 2.69790 R22 1.81801 0.00002 0.00003 -0.00001 0.00002 1.81802 A1 1.89185 0.00000 0.00000 0.00000 0.00000 1.89185 A2 1.90481 0.00000 0.00000 0.00002 0.00002 1.90483 A3 1.93920 0.00000 -0.00001 0.00001 0.00001 1.93921 A4 1.90370 0.00000 0.00001 -0.00002 -0.00001 1.90368 A5 1.91511 0.00000 0.00000 0.00001 0.00001 1.91512 A6 1.90878 0.00000 -0.00001 -0.00002 -0.00002 1.90875 A7 1.94484 -0.00001 -0.00003 0.00002 -0.00001 1.94483 A8 1.95674 0.00000 -0.00001 -0.00003 -0.00004 1.95670 A9 1.88461 0.00000 0.00002 -0.00005 -0.00004 1.88457 A10 2.01624 0.00001 0.00002 0.00003 0.00005 2.01629 A11 1.75266 0.00000 0.00001 0.00005 0.00006 1.75272 A12 1.89270 0.00000 0.00001 -0.00002 -0.00001 1.89269 A13 1.84662 0.00000 -0.00001 -0.00005 -0.00006 1.84656 A14 2.00988 0.00001 0.00001 0.00006 0.00007 2.00994 A15 1.95801 0.00000 0.00001 0.00003 0.00004 1.95805 A16 1.89975 0.00000 -0.00001 -0.00002 -0.00003 1.89973 A17 1.75437 -0.00001 -0.00002 -0.00012 -0.00013 1.75424 A18 1.97146 0.00000 0.00001 0.00005 0.00007 1.97153 A19 1.88158 0.00000 0.00001 0.00001 0.00002 1.88161 A20 1.90778 0.00000 0.00001 -0.00002 -0.00001 1.90777 A21 1.96548 -0.00001 -0.00001 -0.00001 -0.00002 1.96546 A22 1.86115 0.00000 0.00000 0.00003 0.00003 1.86118 A23 1.91916 0.00000 -0.00001 0.00000 0.00000 1.91916 A24 1.92527 0.00000 0.00000 -0.00002 -0.00002 1.92525 A25 1.94590 0.00000 0.00001 -0.00001 0.00000 1.94590 A26 1.93817 0.00000 0.00000 0.00002 0.00002 1.93819 A27 1.93502 -0.00001 -0.00001 -0.00001 -0.00003 1.93499 A28 1.87470 0.00000 -0.00001 0.00004 0.00003 1.87472 A29 1.88425 0.00000 0.00001 -0.00001 0.00000 1.88425 A30 1.88314 0.00000 0.00001 -0.00001 -0.00001 1.88314 A31 1.90847 0.00000 0.00000 0.00002 0.00001 1.90848 A32 1.94549 0.00000 0.00001 -0.00001 -0.00001 1.94548 A33 1.91252 0.00000 -0.00002 0.00006 0.00004 1.91256 A34 1.89892 0.00000 0.00001 0.00000 0.00000 1.89893 A35 1.90550 0.00000 0.00001 -0.00005 -0.00004 1.90547 A36 1.89249 0.00000 0.00000 -0.00002 -0.00001 1.89247 A37 1.98052 0.00001 0.00002 -0.00001 0.00001 1.98052 A38 1.91517 -0.00003 -0.00003 -0.00007 -0.00009 1.91508 A39 1.76953 -0.00004 -0.00004 -0.00017 -0.00020 1.76933 D1 0.84068 0.00000 0.00004 -0.00015 -0.00011 0.84057 D2 3.13109 0.00000 0.00003 -0.00011 -0.00008 3.13101 D3 -1.06819 0.00000 0.00004 -0.00019 -0.00015 -1.06834 D4 -1.25116 0.00000 0.00004 -0.00016 -0.00012 -1.25128 D5 1.03925 0.00000 0.00003 -0.00012 -0.00010 1.03916 D6 3.12316 0.00000 0.00004 -0.00020 -0.00016 3.12299 D7 2.94452 0.00000 0.00003 -0.00013 -0.00010 2.94443 D8 -1.04825 0.00000 0.00002 -0.00009 -0.00007 -1.04832 D9 1.03566 0.00000 0.00003 -0.00017 -0.00014 1.03552 D10 -1.18754 0.00000 -0.00006 0.00004 -0.00001 -1.18755 D11 2.99678 0.00000 -0.00004 0.00007 0.00002 2.99681 D12 0.70931 -0.00001 -0.00008 -0.00011 -0.00018 0.70913 D13 2.83616 0.00000 -0.00003 0.00004 0.00001 2.83617 D14 0.73730 0.00001 -0.00001 0.00006 0.00005 0.73734 D15 -1.55018 -0.00001 -0.00005 -0.00011 -0.00016 -1.55033 D16 0.80501 0.00000 -0.00005 0.00002 -0.00003 0.80498 D17 -1.29385 0.00000 -0.00003 0.00004 0.00000 -1.29385 D18 2.70186 -0.00001 -0.00007 -0.00013 -0.00020 2.70166 D19 -1.16362 0.00000 0.00004 -0.00033 -0.00029 -1.16391 D20 3.01926 0.00000 0.00003 -0.00032 -0.00030 3.01896 D21 0.92432 0.00000 0.00004 -0.00034 -0.00030 0.92402 D22 1.09006 0.00000 0.00000 -0.00030 -0.00030 1.08976 D23 -1.01024 -0.00001 -0.00002 -0.00029 -0.00031 -1.01055 D24 -3.10518 -0.00001 0.00000 -0.00031 -0.00031 -3.10549 D25 3.04041 0.00000 0.00002 -0.00023 -0.00021 3.04020 D26 0.94011 0.00000 0.00001 -0.00023 -0.00022 0.93989 D27 -1.15483 0.00000 0.00002 -0.00024 -0.00022 -1.15505 D28 -1.13882 0.00000 -0.00006 -0.00001 -0.00007 -1.13889 D29 3.10651 0.00001 -0.00003 -0.00004 -0.00007 3.10643 D30 0.98519 -0.00001 -0.00006 -0.00009 -0.00015 0.98504 D31 0.84506 0.00000 -0.00008 -0.00007 -0.00016 0.84490 D32 -1.17150 -0.00001 -0.00009 -0.00011 -0.00020 -1.17170 D33 2.96528 0.00000 -0.00009 -0.00006 -0.00016 2.96512 D34 -1.22440 0.00000 -0.00007 -0.00003 -0.00010 -1.22450 D35 3.04223 0.00000 -0.00008 -0.00007 -0.00015 3.04208 D36 0.89582 0.00000 -0.00008 -0.00002 -0.00010 0.89572 D37 3.12607 0.00001 -0.00005 0.00009 0.00004 3.12611 D38 1.10951 0.00000 -0.00006 0.00005 -0.00001 1.10950 D39 -1.03690 0.00001 -0.00006 0.00010 0.00004 -1.03686 D40 1.21268 0.00001 0.00002 0.00016 0.00018 1.21286 D41 -3.11547 0.00000 0.00001 0.00005 0.00006 -3.11541 D42 -1.09410 0.00000 0.00000 -0.00001 -0.00002 -1.09412 D43 1.03534 0.00000 -0.00001 0.00009 0.00009 1.03542 D44 -1.05460 0.00000 0.00000 0.00004 0.00004 -1.05455 D45 3.13524 0.00000 0.00000 0.00006 0.00006 3.13530 D46 3.13404 0.00000 -0.00001 0.00011 0.00010 3.13415 D47 1.04411 0.00000 0.00000 0.00006 0.00006 1.04417 D48 -1.04924 0.00000 0.00000 0.00008 0.00008 -1.04916 D49 -1.10125 0.00000 -0.00002 0.00014 0.00012 -1.10113 D50 3.09200 0.00000 -0.00001 0.00009 0.00008 3.09208 D51 0.99865 0.00000 -0.00001 0.00010 0.00010 0.99875 D52 1.93122 0.00000 -0.00042 0.00004 -0.00038 1.93084 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000905 0.001800 YES RMS Displacement 0.000170 0.001200 YES Predicted change in Energy=-1.898189D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0894 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0876 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0884 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5163 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5465 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5167 -DE/DX = 0.0 ! ! R7 R(5,19) 1.485 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0946 -DE/DX = 0.0 ! ! R9 R(6,8) 1.5205 -DE/DX = 0.0 ! ! R10 R(6,21) 1.4207 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0909 -DE/DX = 0.0 ! ! R12 R(8,10) 1.0903 -DE/DX = 0.0 ! ! R13 R(8,11) 1.5228 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0904 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0909 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0892 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0871 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0885 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0878 -DE/DX = 0.0 ! ! R20 R(19,20) 1.2963 -DE/DX = 0.0 ! ! R21 R(21,22) 1.4277 -DE/DX = 0.0 ! ! R22 R(22,23) 0.962 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.395 -DE/DX = 0.0 ! ! A2 A(1,2,4) 109.1375 -DE/DX = 0.0 ! ! A3 A(1,2,5) 111.108 -DE/DX = 0.0 ! ! A4 A(3,2,4) 109.0739 -DE/DX = 0.0 ! ! A5 A(3,2,5) 109.7278 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.3648 -DE/DX = 0.0 ! ! A7 A(2,5,6) 111.4313 -DE/DX = 0.0 ! ! A8 A(2,5,15) 112.1127 -DE/DX = 0.0 ! ! A9 A(2,5,19) 107.98 -DE/DX = 0.0 ! ! A10 A(6,5,15) 115.5219 -DE/DX = 0.0 ! ! A11 A(6,5,19) 100.4202 -DE/DX = 0.0 ! ! A12 A(15,5,19) 108.4438 -DE/DX = 0.0 ! ! A13 A(5,6,7) 105.8034 -DE/DX = 0.0 ! ! A14 A(5,6,8) 115.1575 -DE/DX = 0.0 ! ! A15 A(5,6,21) 112.1856 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.8479 -DE/DX = 0.0 ! ! A17 A(7,6,21) 100.5181 -DE/DX = 0.0 ! ! A18 A(8,6,21) 112.9563 -DE/DX = 0.0 ! ! A19 A(6,8,9) 107.8069 -DE/DX = 0.0 ! ! A20 A(6,8,10) 109.3076 -DE/DX = 0.0 ! ! A21 A(6,8,11) 112.6137 -DE/DX = 0.0 ! ! A22 A(9,8,10) 106.6362 -DE/DX = 0.0 ! ! A23 A(9,8,11) 109.9599 -DE/DX = 0.0 ! ! A24 A(10,8,11) 110.3099 -DE/DX = 0.0 ! ! A25 A(8,11,12) 111.4919 -DE/DX = 0.0 ! ! A26 A(8,11,13) 111.0491 -DE/DX = 0.0 ! ! A27 A(8,11,14) 110.8682 -DE/DX = 0.0 ! ! A28 A(12,11,13) 107.4122 -DE/DX = 0.0 ! ! A29 A(12,11,14) 107.9597 -DE/DX = 0.0 ! ! A30 A(13,11,14) 107.8962 -DE/DX = 0.0 ! ! A31 A(5,15,16) 109.347 -DE/DX = 0.0 ! ! A32 A(5,15,17) 111.4683 -DE/DX = 0.0 ! ! A33 A(5,15,18) 109.5794 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.8004 -DE/DX = 0.0 ! ! A35 A(16,15,18) 109.1772 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.4315 -DE/DX = 0.0 ! ! A37 A(5,19,20) 113.4754 -DE/DX = 0.0 ! ! A38 A(6,21,22) 109.7314 -DE/DX = 0.0 ! ! A39 A(21,22,23) 101.3867 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 48.1671 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) 179.3983 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -61.2027 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -71.6863 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 59.5448 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 178.9438 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 168.7087 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -60.0602 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 59.3389 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -68.0409 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) 171.7031 -DE/DX = 0.0 ! ! D12 D(2,5,6,21) 40.6405 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 162.5 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 42.244 -DE/DX = 0.0 ! ! D15 D(15,5,6,21) -88.8185 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 46.1237 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -74.1323 -DE/DX = 0.0 ! ! D18 D(19,5,6,21) 154.8052 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -66.6706 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 172.9908 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 52.9597 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 62.4558 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -57.8827 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -177.9139 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 174.2027 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 53.8641 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -66.167 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -65.2493 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 177.9898 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 56.4471 -DE/DX = 0.0 ! ! D31 D(5,6,8,9) 48.4183 -DE/DX = 0.0 ! ! D32 D(5,6,8,10) -67.1222 -DE/DX = 0.0 ! ! D33 D(5,6,8,11) 169.8978 -DE/DX = 0.0 ! ! D34 D(7,6,8,9) -70.1527 -DE/DX = 0.0 ! ! D35 D(7,6,8,10) 174.3067 -DE/DX = 0.0 ! ! D36 D(7,6,8,11) 51.3267 -DE/DX = 0.0 ! ! D37 D(21,6,8,9) 179.1108 -DE/DX = 0.0 ! ! D38 D(21,6,8,10) 63.5702 -DE/DX = 0.0 ! ! D39 D(21,6,8,11) -59.4098 -DE/DX = 0.0 ! ! D40 D(5,6,21,22) 69.4815 -DE/DX = 0.0 ! ! D41 D(7,6,21,22) -178.5033 -DE/DX = 0.0 ! ! D42 D(8,6,21,22) -62.6873 -DE/DX = 0.0 ! ! D43 D(6,8,11,12) 59.3205 -DE/DX = 0.0 ! ! D44 D(6,8,11,13) -60.4239 -DE/DX = 0.0 ! ! D45 D(6,8,11,14) 179.6361 -DE/DX = 0.0 ! ! D46 D(9,8,11,12) 179.5675 -DE/DX = 0.0 ! ! D47 D(9,8,11,13) 59.8231 -DE/DX = 0.0 ! ! D48 D(9,8,11,14) -60.1169 -DE/DX = 0.0 ! ! D49 D(10,8,11,12) -63.0971 -DE/DX = 0.0 ! ! D50 D(10,8,11,13) 177.1585 -DE/DX = 0.0 ! ! D51 D(10,8,11,14) 57.2184 -DE/DX = 0.0 ! ! D52 D(6,21,22,23) 110.6506 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.352360 1.097414 -1.918432 2 6 0 -1.495928 1.297277 -0.857153 3 1 0 -1.025942 2.249147 -0.620506 4 1 0 -2.561820 1.365135 -0.647854 5 6 0 -0.885536 0.199773 -0.007333 6 6 0 0.555672 -0.130512 -0.460766 7 1 0 0.458934 -0.592864 -1.448194 8 6 0 1.319629 -1.076724 0.451980 9 1 0 0.673544 -1.929746 0.664217 10 1 0 1.508661 -0.583386 1.405748 11 6 0 2.627507 -1.555690 -0.163742 12 1 0 3.290309 -0.720885 -0.393260 13 1 0 2.447856 -2.095336 -1.094585 14 1 0 3.153632 -2.225398 0.515199 15 6 0 -1.059754 0.462803 1.476237 16 1 0 -0.478016 1.336988 1.757776 17 1 0 -0.729164 -0.385555 2.072754 18 1 0 -2.109666 0.647315 1.692919 19 8 0 -1.571106 -1.074224 -0.342294 20 8 0 -2.825939 -1.086387 -0.017152 21 8 0 1.294585 1.036795 -0.792241 22 8 0 1.566278 1.787537 0.391314 23 1 0 2.517137 1.669133 0.477254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089435 0.000000 3 H 1.765686 1.087633 0.000000 4 H 1.774497 1.088364 1.772327 0.000000 5 C 2.162402 1.516340 2.143741 2.139688 0.000000 6 C 2.696882 2.530764 2.861782 3.462762 1.546535 7 H 2.521696 2.782706 3.311639 3.687718 2.124137 8 C 4.181537 3.908590 4.208722 4.715714 2.589047 9 H 4.465205 4.175506 4.690619 4.800558 2.723336 10 H 4.696882 4.205375 4.307339 4.958109 2.888307 11 C 5.094825 5.061913 5.294630 5.974505 3.930342 12 H 5.214090 5.215002 5.244307 6.218016 4.293511 13 H 5.031304 5.207651 5.582702 6.105022 4.190602 14 H 6.104719 5.992579 6.227376 6.849162 4.740187 15 C 3.465852 2.516209 2.754723 2.753574 1.516745 16 H 3.786341 2.806346 2.605472 3.182780 2.138911 17 H 4.303154 3.464709 3.779336 3.718232 2.166523 18 H 3.717251 2.702220 3.015337 2.489765 2.142345 19 O 2.692224 2.427910 3.379260 2.650539 1.485016 20 O 3.248890 2.855938 3.837943 2.545094 2.327975 21 O 2.877203 2.803396 2.623764 3.873050 2.463659 22 O 3.785451 3.343073 2.820722 4.277790 2.948102 23 H 4.586848 4.245422 3.754318 5.210958 3.737917 6 7 8 9 10 6 C 0.000000 7 H 1.094597 0.000000 8 C 1.520543 2.141396 0.000000 9 H 2.125259 2.509101 1.090926 0.000000 10 H 2.144099 3.040889 1.090316 1.749279 0.000000 11 C 2.532165 2.698066 1.522848 2.154857 2.158817 12 H 2.798453 3.024229 2.173621 3.070352 2.535666 13 H 2.800468 2.517592 2.168485 2.503795 3.069160 14 H 3.477133 3.712341 2.164952 2.502090 2.489018 15 C 2.591063 3.460224 3.013422 3.063983 2.774210 16 H 2.853769 3.857519 3.280646 3.632288 2.785435 17 H 2.852117 3.721777 2.702254 2.517159 2.343479 18 H 3.513887 4.242917 4.033894 3.930105 3.832673 19 O 2.329766 2.361310 2.997870 2.604502 3.575128 20 O 3.542003 3.616882 4.172040 3.663591 4.589817 21 O 1.420730 1.945347 2.452687 3.362637 2.738973 22 O 2.329437 3.205668 2.875501 3.832707 2.579472 23 H 2.822401 3.613887 2.995729 4.047928 2.636848 11 12 13 14 15 11 C 0.000000 12 H 1.090360 0.000000 13 H 1.090854 1.758039 0.000000 14 H 1.089163 1.762821 1.762509 0.000000 15 C 4.512177 4.880490 5.045447 5.089464 0.000000 16 H 4.658765 4.802299 5.336435 5.236741 1.087144 17 H 4.199806 4.727561 4.800921 4.570241 1.088500 18 H 5.544477 5.948432 6.005274 6.110794 1.087800 19 O 4.229898 4.874505 4.214340 4.937979 2.435362 20 O 5.475565 6.138692 5.476473 6.110321 2.783813 21 O 2.982058 2.689152 3.351372 3.975847 3.319393 22 O 3.551262 3.143250 4.249915 4.317254 3.134968 23 H 3.289763 2.658529 4.080037 3.946383 3.904785 16 17 18 19 20 16 H 0.000000 17 H 1.769022 0.000000 18 H 1.772607 1.765469 0.000000 19 O 3.379213 2.648695 2.719529 0.000000 20 O 3.812592 3.042259 2.538329 1.296330 0.000000 21 O 3.120067 3.785080 4.232805 3.587622 4.699722 22 O 2.499871 3.580311 4.062862 4.309412 5.264775 23 H 3.274294 4.160028 4.891754 4.991131 6.032064 21 22 23 21 O 0.000000 22 O 1.427666 0.000000 23 H 1.872459 0.962048 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 -1.337837 1.161589 -1.874836 2 6 0 -1.486801 1.325187 -0.808105 3 1 0 -1.016003 2.267217 -0.536307 4 1 0 -2.553675 1.388385 -0.602381 5 6 0 -0.883545 0.197637 0.006759 6 6 0 0.559398 -0.120344 -0.449942 7 1 0 0.467067 -0.548234 -1.453200 8 6 0 1.316206 -1.099227 0.433846 9 1 0 0.667062 -1.957479 0.613106 10 1 0 1.501084 -0.639437 1.405033 11 6 0 2.626383 -1.559898 -0.190882 12 1 0 3.292299 -0.719300 -0.387947 13 1 0 2.450657 -2.066781 -1.140698 14 1 0 3.147268 -2.253827 0.467464 15 6 0 -1.065341 0.409917 1.497532 16 1 0 -0.483215 1.272494 1.812127 17 1 0 -0.739933 -0.459249 2.066297 18 1 0 -2.116016 0.589407 1.714733 19 8 0 -1.570099 -1.062427 -0.375544 20 8 0 -2.826728 -1.082730 -0.057826 21 8 0 1.302725 1.055881 -0.737052 22 8 0 1.569572 1.764821 0.473084 23 1 0 2.519676 1.641233 0.560058 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8474612 0.9737460 0.7881577 ********************************************************************** 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 -- -19.36883 -19.32637 -19.32260 -19.31907 -10.36364 Alpha occ. eigenvalues -- -10.35550 -10.29444 -10.28472 -10.28068 -10.28015 Alpha occ. eigenvalues -- -1.30532 -1.24911 -1.03941 -0.98807 -0.89113 Alpha occ. eigenvalues -- -0.87328 -0.80317 -0.78640 -0.71078 -0.67869 Alpha occ. eigenvalues -- -0.64016 -0.60934 -0.59901 -0.58215 -0.57338 Alpha occ. eigenvalues -- -0.56762 -0.53677 -0.52004 -0.50840 -0.49503 Alpha occ. eigenvalues -- -0.48177 -0.47676 -0.46678 -0.45245 -0.44290 Alpha occ. eigenvalues -- -0.43869 -0.42646 -0.39729 -0.36829 -0.36050 Alpha occ. eigenvalues -- -0.36018 Alpha virt. eigenvalues -- 0.02452 0.03609 0.03721 0.03961 0.05106 Alpha virt. eigenvalues -- 0.05335 0.05698 0.05950 0.06500 0.07431 Alpha virt. eigenvalues -- 0.07853 0.07988 0.08823 0.09214 0.10483 Alpha virt. eigenvalues -- 0.10727 0.11088 0.11409 0.11876 0.12299 Alpha virt. eigenvalues -- 0.12599 0.13243 0.13415 0.13736 0.14074 Alpha virt. eigenvalues -- 0.14402 0.15112 0.15403 0.15831 0.16111 Alpha virt. eigenvalues -- 0.16753 0.17623 0.17791 0.18168 0.18398 Alpha virt. eigenvalues -- 0.18675 0.19614 0.19919 0.20482 0.21133 Alpha virt. eigenvalues -- 0.21411 0.21609 0.22606 0.23007 0.23181 Alpha virt. eigenvalues -- 0.23667 0.23954 0.24465 0.24750 0.25471 Alpha virt. eigenvalues -- 0.26062 0.26352 0.26555 0.27149 0.27632 Alpha virt. eigenvalues -- 0.27980 0.28817 0.29060 0.29460 0.29832 Alpha virt. eigenvalues -- 0.30257 0.30665 0.31469 0.31835 0.32390 Alpha virt. eigenvalues -- 0.32574 0.33202 0.33568 0.33709 0.34317 Alpha virt. eigenvalues -- 0.35069 0.35526 0.36445 0.36781 0.37004 Alpha virt. eigenvalues -- 0.37332 0.37877 0.38261 0.38641 0.38729 Alpha virt. eigenvalues -- 0.38893 0.39364 0.39888 0.40425 0.40961 Alpha virt. eigenvalues -- 0.41458 0.41480 0.42194 0.42431 0.42643 Alpha virt. eigenvalues -- 0.43478 0.43640 0.44226 0.44500 0.45046 Alpha virt. eigenvalues -- 0.45465 0.46088 0.46545 0.46748 0.47075 Alpha virt. eigenvalues -- 0.47626 0.47674 0.48382 0.48595 0.49229 Alpha virt. eigenvalues -- 0.49579 0.50359 0.51202 0.51250 0.52168 Alpha virt. eigenvalues -- 0.52256 0.52747 0.53063 0.53543 0.54277 Alpha virt. eigenvalues -- 0.54656 0.55419 0.55735 0.56337 0.56439 Alpha virt. eigenvalues -- 0.56795 0.57843 0.58220 0.58758 0.59089 Alpha virt. eigenvalues -- 0.59668 0.60230 0.60920 0.61494 0.61961 Alpha virt. eigenvalues -- 0.62303 0.63206 0.63439 0.63939 0.64187 Alpha virt. eigenvalues -- 0.65862 0.66204 0.67106 0.67732 0.68347 Alpha virt. eigenvalues -- 0.68905 0.69520 0.69788 0.71048 0.71661 Alpha virt. eigenvalues -- 0.71755 0.73077 0.73688 0.74236 0.74677 Alpha virt. eigenvalues -- 0.75241 0.75872 0.76368 0.77325 0.77759 Alpha virt. eigenvalues -- 0.78121 0.78480 0.79223 0.80006 0.80698 Alpha virt. eigenvalues -- 0.81093 0.81600 0.81973 0.83017 0.83434 Alpha virt. eigenvalues -- 0.83757 0.84585 0.84739 0.85052 0.86000 Alpha virt. eigenvalues -- 0.86145 0.86377 0.87683 0.88277 0.88763 Alpha virt. eigenvalues -- 0.88945 0.89354 0.90915 0.91141 0.91468 Alpha virt. eigenvalues -- 0.92492 0.92528 0.93065 0.93619 0.94141 Alpha virt. eigenvalues -- 0.94501 0.94928 0.95844 0.96570 0.97545 Alpha virt. eigenvalues -- 0.98131 0.98411 0.98962 0.99330 0.99372 Alpha virt. eigenvalues -- 0.99979 1.01173 1.01803 1.02408 1.02821 Alpha virt. eigenvalues -- 1.03220 1.04012 1.04208 1.04604 1.05094 Alpha virt. eigenvalues -- 1.06841 1.07377 1.07756 1.08433 1.08654 Alpha virt. eigenvalues -- 1.09091 1.09429 1.10310 1.11383 1.11737 Alpha virt. eigenvalues -- 1.12484 1.12712 1.13949 1.14508 1.14683 Alpha virt. eigenvalues -- 1.15279 1.15999 1.16158 1.17005 1.18049 Alpha virt. eigenvalues -- 1.18387 1.19167 1.19422 1.19841 1.21417 Alpha virt. eigenvalues -- 1.22009 1.22368 1.23511 1.24534 1.25178 Alpha virt. eigenvalues -- 1.26121 1.26564 1.26887 1.28076 1.28963 Alpha virt. eigenvalues -- 1.29390 1.30645 1.31422 1.31788 1.32181 Alpha virt. eigenvalues -- 1.32757 1.33331 1.33629 1.33928 1.35762 Alpha virt. eigenvalues -- 1.36607 1.36878 1.38494 1.39048 1.39144 Alpha virt. eigenvalues -- 1.40175 1.40324 1.41463 1.41661 1.42496 Alpha virt. eigenvalues -- 1.42840 1.43387 1.44651 1.44860 1.45846 Alpha virt. eigenvalues -- 1.46629 1.47147 1.48451 1.49499 1.50142 Alpha virt. eigenvalues -- 1.50742 1.51341 1.51655 1.53193 1.53445 Alpha virt. eigenvalues -- 1.54246 1.54504 1.55230 1.55357 1.56281 Alpha virt. eigenvalues -- 1.56757 1.56862 1.57994 1.59058 1.59584 Alpha virt. eigenvalues -- 1.60086 1.60948 1.61204 1.61943 1.62614 Alpha virt. eigenvalues -- 1.63143 1.63530 1.64469 1.64758 1.65488 Alpha virt. eigenvalues -- 1.65734 1.67140 1.68144 1.68164 1.69180 Alpha virt. eigenvalues -- 1.69633 1.70481 1.71118 1.71652 1.72380 Alpha virt. eigenvalues -- 1.73212 1.73382 1.74519 1.74967 1.76071 Alpha virt. eigenvalues -- 1.76142 1.78103 1.78537 1.79529 1.80453 Alpha virt. eigenvalues -- 1.80966 1.81538 1.81993 1.82964 1.83630 Alpha virt. eigenvalues -- 1.84344 1.84813 1.85304 1.87129 1.87130 Alpha virt. eigenvalues -- 1.87840 1.88459 1.89148 1.89735 1.91224 Alpha virt. eigenvalues -- 1.92711 1.93131 1.93760 1.94051 1.95096 Alpha virt. eigenvalues -- 1.95402 1.95644 1.96732 1.97827 1.98338 Alpha virt. eigenvalues -- 1.99436 2.00875 2.01012 2.02313 2.03828 Alpha virt. eigenvalues -- 2.04789 2.05611 2.06508 2.07263 2.07685 Alpha virt. eigenvalues -- 2.09679 2.10419 2.10698 2.11445 2.12360 Alpha virt. eigenvalues -- 2.12521 2.13959 2.14219 2.15826 2.16719 Alpha virt. eigenvalues -- 2.17685 2.18037 2.18474 2.20018 2.21022 Alpha virt. eigenvalues -- 2.22172 2.22280 2.23404 2.24122 2.24949 Alpha virt. eigenvalues -- 2.25961 2.26465 2.27801 2.27962 2.28285 Alpha virt. eigenvalues -- 2.30362 2.32500 2.32846 2.33082 2.34259 Alpha virt. eigenvalues -- 2.35140 2.35704 2.36626 2.37992 2.38308 Alpha virt. eigenvalues -- 2.40797 2.42609 2.42995 2.43557 2.44721 Alpha virt. eigenvalues -- 2.45703 2.46293 2.48873 2.49890 2.50532 Alpha virt. eigenvalues -- 2.50929 2.53891 2.55743 2.56708 2.58131 Alpha virt. eigenvalues -- 2.58819 2.59665 2.60600 2.61524 2.63355 Alpha virt. eigenvalues -- 2.65280 2.66454 2.68954 2.72346 2.74292 Alpha virt. eigenvalues -- 2.74846 2.75789 2.76458 2.79840 2.81133 Alpha virt. eigenvalues -- 2.82460 2.83603 2.85885 2.88049 2.89326 Alpha virt. eigenvalues -- 2.91289 2.94120 2.94693 2.98443 2.98618 Alpha virt. eigenvalues -- 3.00393 3.02505 3.04202 3.05189 3.07893 Alpha virt. eigenvalues -- 3.10137 3.12261 3.14109 3.15190 3.16921 Alpha virt. eigenvalues -- 3.18224 3.19674 3.23732 3.25004 3.26588 Alpha virt. eigenvalues -- 3.27681 3.29077 3.31022 3.31313 3.33048 Alpha virt. eigenvalues -- 3.33891 3.35601 3.36203 3.36723 3.38078 Alpha virt. eigenvalues -- 3.39195 3.40963 3.42734 3.43654 3.45111 Alpha virt. eigenvalues -- 3.46004 3.47212 3.47434 3.49262 3.50566 Alpha virt. eigenvalues -- 3.52994 3.53560 3.53847 3.54066 3.55067 Alpha virt. eigenvalues -- 3.57200 3.57465 3.58720 3.60390 3.61762 Alpha virt. eigenvalues -- 3.62972 3.64052 3.64365 3.64993 3.66031 Alpha virt. eigenvalues -- 3.68512 3.68906 3.69733 3.70002 3.71303 Alpha virt. eigenvalues -- 3.71654 3.73484 3.74014 3.75643 3.75930 Alpha virt. eigenvalues -- 3.76873 3.78581 3.79282 3.80240 3.81053 Alpha virt. eigenvalues -- 3.82468 3.82646 3.83523 3.85196 3.87252 Alpha virt. eigenvalues -- 3.87909 3.88845 3.89580 3.91366 3.92269 Alpha virt. eigenvalues -- 3.93607 3.94196 3.94674 3.96556 3.98138 Alpha virt. eigenvalues -- 3.98604 4.00114 4.01298 4.02366 4.03431 Alpha virt. eigenvalues -- 4.05380 4.05910 4.06694 4.07386 4.07961 Alpha virt. eigenvalues -- 4.09560 4.10723 4.12294 4.13666 4.14534 Alpha virt. eigenvalues -- 4.16136 4.17440 4.17844 4.18739 4.19972 Alpha virt. eigenvalues -- 4.21883 4.23865 4.24263 4.25927 4.27028 Alpha virt. eigenvalues -- 4.28036 4.30236 4.30746 4.32297 4.33295 Alpha virt. eigenvalues -- 4.35870 4.37444 4.37722 4.38170 4.39392 Alpha virt. eigenvalues -- 4.40392 4.42103 4.44486 4.45371 4.47778 Alpha virt. eigenvalues -- 4.48979 4.50753 4.50881 4.52501 4.53702 Alpha virt. eigenvalues -- 4.55474 4.56167 4.56210 4.59342 4.60242 Alpha virt. eigenvalues -- 4.61006 4.62345 4.63283 4.64526 4.65278 Alpha virt. eigenvalues -- 4.66037 4.66454 4.67646 4.68820 4.70459 Alpha virt. eigenvalues -- 4.71803 4.72109 4.75049 4.75482 4.75863 Alpha virt. eigenvalues -- 4.78943 4.80068 4.82090 4.82466 4.84888 Alpha virt. eigenvalues -- 4.85622 4.89354 4.90352 4.90929 4.92614 Alpha virt. eigenvalues -- 4.94463 4.95409 4.96949 4.98379 5.00225 Alpha virt. eigenvalues -- 5.02987 5.03769 5.04262 5.06340 5.06577 Alpha virt. eigenvalues -- 5.07876 5.09779 5.10753 5.12716 5.14002 Alpha virt. eigenvalues -- 5.14668 5.16302 5.18319 5.18859 5.20118 Alpha virt. eigenvalues -- 5.21134 5.22089 5.23569 5.24559 5.26074 Alpha virt. eigenvalues -- 5.26761 5.28787 5.30022 5.30221 5.33005 Alpha virt. eigenvalues -- 5.34027 5.36378 5.37367 5.38273 5.40373 Alpha virt. eigenvalues -- 5.44865 5.45546 5.46214 5.48359 5.50600 Alpha virt. eigenvalues -- 5.52497 5.53928 5.56312 5.58345 5.60288 Alpha virt. eigenvalues -- 5.61174 5.62381 5.64884 5.65568 5.71930 Alpha virt. eigenvalues -- 5.74568 5.76035 5.79066 5.80433 5.82366 Alpha virt. eigenvalues -- 5.86992 5.88762 5.89777 5.94325 5.95150 Alpha virt. eigenvalues -- 5.97386 5.98882 6.01498 6.02647 6.04617 Alpha virt. eigenvalues -- 6.05504 6.07191 6.08333 6.11493 6.12742 Alpha virt. eigenvalues -- 6.16029 6.25717 6.26577 6.28630 6.30417 Alpha virt. eigenvalues -- 6.31677 6.37066 6.37534 6.40582 6.46883 Alpha virt. eigenvalues -- 6.49257 6.51945 6.52389 6.54406 6.58062 Alpha virt. eigenvalues -- 6.60128 6.62654 6.63286 6.65948 6.66377 Alpha virt. eigenvalues -- 6.68064 6.71872 6.72439 6.73966 6.77314 Alpha virt. eigenvalues -- 6.78688 6.82136 6.83741 6.85117 6.85713 Alpha virt. eigenvalues -- 6.91902 6.94389 6.94656 7.01887 7.02839 Alpha virt. eigenvalues -- 7.03730 7.05406 7.09024 7.12350 7.15096 Alpha virt. eigenvalues -- 7.17433 7.21313 7.23857 7.28919 7.31186 Alpha virt. eigenvalues -- 7.36417 7.37552 7.47229 7.53415 7.56120 Alpha virt. eigenvalues -- 7.67214 7.76170 7.88627 7.91498 8.02951 Alpha virt. eigenvalues -- 8.25116 8.40067 8.44348 13.82592 15.64156 Alpha virt. eigenvalues -- 15.86501 16.00506 17.51072 17.82610 18.10591 Alpha virt. eigenvalues -- 18.30488 18.90570 19.95799 Beta occ. eigenvalues -- -19.35981 -19.32640 -19.32259 -19.30229 -10.36397 Beta occ. eigenvalues -- -10.35550 -10.29442 -10.28472 -10.28052 -10.27993 Beta occ. eigenvalues -- -1.27668 -1.24908 -1.03830 -0.96566 -0.88781 Beta occ. eigenvalues -- -0.85865 -0.80189 -0.78462 -0.70917 -0.67242 Beta occ. eigenvalues -- -0.63597 -0.60554 -0.58092 -0.56982 -0.56524 Beta occ. eigenvalues -- -0.54754 -0.52930 -0.51740 -0.49799 -0.49088 Beta occ. eigenvalues -- -0.47867 -0.46826 -0.46157 -0.44727 -0.44191 Beta occ. eigenvalues -- -0.43614 -0.41994 -0.39678 -0.36671 -0.34295 Beta virt. eigenvalues -- -0.02734 0.02453 0.03622 0.03741 0.03987 Beta virt. eigenvalues -- 0.05126 0.05347 0.05722 0.05966 0.06559 Beta virt. eigenvalues -- 0.07452 0.07864 0.07994 0.08875 0.09244 Beta virt. eigenvalues -- 0.10485 0.10776 0.11123 0.11457 0.11919 Beta virt. eigenvalues -- 0.12321 0.12610 0.13259 0.13491 0.13818 Beta virt. eigenvalues -- 0.14193 0.14483 0.15181 0.15427 0.15848 Beta virt. eigenvalues -- 0.16130 0.16908 0.17748 0.17870 0.18195 Beta virt. eigenvalues -- 0.18418 0.18769 0.19638 0.20015 0.20558 Beta virt. eigenvalues -- 0.21130 0.21603 0.21660 0.22779 0.23120 Beta virt. eigenvalues -- 0.23291 0.23674 0.23993 0.24749 0.24801 Beta virt. eigenvalues -- 0.25539 0.26250 0.26391 0.26756 0.27240 Beta virt. eigenvalues -- 0.27700 0.28052 0.28878 0.29252 0.29531 Beta virt. eigenvalues -- 0.30021 0.30382 0.30830 0.31558 0.31897 Beta virt. eigenvalues -- 0.32432 0.32724 0.33240 0.33677 0.33773 Beta virt. eigenvalues -- 0.34393 0.35105 0.35588 0.36470 0.36799 Beta virt. eigenvalues -- 0.37082 0.37344 0.37890 0.38276 0.38657 Beta virt. eigenvalues -- 0.38742 0.38896 0.39388 0.39925 0.40459 Beta virt. eigenvalues -- 0.40978 0.41492 0.41542 0.42209 0.42438 Beta virt. eigenvalues -- 0.42675 0.43521 0.43706 0.44295 0.44548 Beta virt. eigenvalues -- 0.45058 0.45494 0.46115 0.46562 0.46770 Beta virt. eigenvalues -- 0.47104 0.47637 0.47720 0.48400 0.48623 Beta virt. eigenvalues -- 0.49253 0.49632 0.50374 0.51222 0.51292 Beta virt. eigenvalues -- 0.52182 0.52272 0.52791 0.53066 0.53547 Beta virt. eigenvalues -- 0.54302 0.54701 0.55448 0.55753 0.56372 Beta virt. eigenvalues -- 0.56464 0.56821 0.57881 0.58248 0.58769 Beta virt. eigenvalues -- 0.59134 0.59688 0.60252 0.60955 0.61524 Beta virt. eigenvalues -- 0.62024 0.62325 0.63238 0.63510 0.63958 Beta virt. eigenvalues -- 0.64200 0.65903 0.66257 0.67190 0.67745 Beta virt. eigenvalues -- 0.68379 0.68930 0.69587 0.70086 0.71084 Beta virt. eigenvalues -- 0.71727 0.71951 0.73094 0.73705 0.74253 Beta virt. eigenvalues -- 0.74697 0.75273 0.75969 0.76465 0.77411 Beta virt. eigenvalues -- 0.77839 0.78198 0.78534 0.79298 0.80047 Beta virt. eigenvalues -- 0.80789 0.81119 0.82009 0.82033 0.83157 Beta virt. eigenvalues -- 0.83545 0.83800 0.84675 0.84794 0.85080 Beta virt. eigenvalues -- 0.86054 0.86194 0.86391 0.87722 0.88386 Beta virt. eigenvalues -- 0.88865 0.88989 0.89468 0.90968 0.91169 Beta virt. eigenvalues -- 0.91557 0.92535 0.92585 0.93176 0.93705 Beta virt. eigenvalues -- 0.94225 0.94569 0.94964 0.95944 0.96607 Beta virt. eigenvalues -- 0.97577 0.98197 0.98480 0.99014 0.99422 Beta virt. eigenvalues -- 0.99460 1.00045 1.01273 1.01829 1.02501 Beta virt. eigenvalues -- 1.02846 1.03250 1.04052 1.04274 1.04711 Beta virt. eigenvalues -- 1.05168 1.06981 1.07434 1.07880 1.08522 Beta virt. eigenvalues -- 1.08740 1.09115 1.09478 1.10408 1.11419 Beta virt. eigenvalues -- 1.11790 1.12517 1.12773 1.14015 1.14550 Beta virt. eigenvalues -- 1.14709 1.15306 1.16025 1.16180 1.17033 Beta virt. eigenvalues -- 1.18075 1.18420 1.19209 1.19454 1.19889 Beta virt. eigenvalues -- 1.21463 1.22064 1.22405 1.23524 1.24543 Beta virt. eigenvalues -- 1.25184 1.26174 1.26616 1.26924 1.28103 Beta virt. eigenvalues -- 1.29016 1.29436 1.30712 1.31461 1.31824 Beta virt. eigenvalues -- 1.32213 1.32778 1.33379 1.33656 1.34006 Beta virt. eigenvalues -- 1.35819 1.36652 1.36942 1.38511 1.39089 Beta virt. eigenvalues -- 1.39192 1.40326 1.40522 1.41518 1.41747 Beta virt. eigenvalues -- 1.42731 1.43016 1.43443 1.44691 1.44970 Beta virt. eigenvalues -- 1.45907 1.46731 1.47176 1.48527 1.49562 Beta virt. eigenvalues -- 1.50305 1.50828 1.51375 1.51776 1.53216 Beta virt. eigenvalues -- 1.53463 1.54369 1.54590 1.55284 1.55452 Beta virt. eigenvalues -- 1.56397 1.56881 1.56904 1.58047 1.59133 Beta virt. eigenvalues -- 1.59654 1.60133 1.61004 1.61233 1.61984 Beta virt. eigenvalues -- 1.62660 1.63258 1.63589 1.64579 1.64792 Beta virt. eigenvalues -- 1.65516 1.65907 1.67208 1.68180 1.68303 Beta virt. eigenvalues -- 1.69211 1.69790 1.70509 1.71201 1.71781 Beta virt. eigenvalues -- 1.72413 1.73238 1.73421 1.74690 1.75008 Beta virt. eigenvalues -- 1.76152 1.76259 1.78146 1.78707 1.79558 Beta virt. eigenvalues -- 1.80533 1.81022 1.81607 1.82029 1.83016 Beta virt. eigenvalues -- 1.83715 1.84394 1.84874 1.85361 1.87177 Beta virt. eigenvalues -- 1.87224 1.87943 1.88491 1.89235 1.89859 Beta virt. eigenvalues -- 1.91391 1.92820 1.93254 1.93853 1.94127 Beta virt. eigenvalues -- 1.95182 1.95457 1.95851 1.96920 1.97958 Beta virt. eigenvalues -- 1.98463 1.99794 2.00915 2.01143 2.02396 Beta virt. eigenvalues -- 2.03960 2.04905 2.05719 2.06622 2.07347 Beta virt. eigenvalues -- 2.07803 2.09994 2.10498 2.10869 2.11655 Beta virt. eigenvalues -- 2.12476 2.12780 2.14106 2.14807 2.15995 Beta virt. eigenvalues -- 2.16846 2.17762 2.18216 2.18909 2.20289 Beta virt. eigenvalues -- 2.21770 2.22312 2.22635 2.23820 2.24545 Beta virt. eigenvalues -- 2.25240 2.26234 2.26691 2.28011 2.28309 Beta virt. eigenvalues -- 2.28499 2.30499 2.32786 2.32935 2.33465 Beta virt. eigenvalues -- 2.34415 2.35481 2.35934 2.37223 2.38194 Beta virt. eigenvalues -- 2.38719 2.40990 2.42697 2.43180 2.43832 Beta virt. eigenvalues -- 2.44907 2.45789 2.46421 2.49044 2.50070 Beta virt. eigenvalues -- 2.50769 2.51093 2.54079 2.56057 2.56844 Beta virt. eigenvalues -- 2.58357 2.59079 2.59829 2.60812 2.61812 Beta virt. eigenvalues -- 2.63576 2.65676 2.66830 2.69255 2.72567 Beta virt. eigenvalues -- 2.74563 2.75052 2.76055 2.76676 2.80016 Beta virt. eigenvalues -- 2.81307 2.82610 2.83901 2.86115 2.88136 Beta virt. eigenvalues -- 2.89421 2.91467 2.94255 2.94785 2.98676 Beta virt. eigenvalues -- 2.98841 3.00811 3.02613 3.04492 3.05384 Beta virt. eigenvalues -- 3.08203 3.10367 3.12448 3.14181 3.15343 Beta virt. eigenvalues -- 3.17031 3.18508 3.19989 3.23886 3.25248 Beta virt. eigenvalues -- 3.26647 3.27882 3.29177 3.31076 3.31653 Beta virt. eigenvalues -- 3.33269 3.33952 3.35862 3.36407 3.36945 Beta virt. eigenvalues -- 3.38300 3.39271 3.41083 3.42854 3.43919 Beta virt. eigenvalues -- 3.45316 3.46051 3.47440 3.47513 3.49364 Beta virt. eigenvalues -- 3.50761 3.53085 3.53619 3.53879 3.54164 Beta virt. eigenvalues -- 3.55190 3.57259 3.57552 3.58771 3.60439 Beta virt. eigenvalues -- 3.61818 3.63088 3.64114 3.64410 3.65063 Beta virt. eigenvalues -- 3.66101 3.68592 3.68928 3.69795 3.70032 Beta virt. eigenvalues -- 3.71375 3.71686 3.73548 3.74046 3.75678 Beta virt. eigenvalues -- 3.75986 3.76941 3.78641 3.79309 3.80325 Beta virt. eigenvalues -- 3.81096 3.82569 3.82697 3.83582 3.85255 Beta virt. eigenvalues -- 3.87327 3.87970 3.88911 3.89599 3.91408 Beta virt. eigenvalues -- 3.92382 3.93661 3.94272 3.94860 3.96588 Beta virt. eigenvalues -- 3.98212 3.98626 4.00205 4.01326 4.02504 Beta virt. eigenvalues -- 4.03458 4.05434 4.05963 4.06774 4.07437 Beta virt. eigenvalues -- 4.08017 4.09669 4.10773 4.12356 4.13741 Beta virt. eigenvalues -- 4.14584 4.16217 4.17528 4.17896 4.18872 Beta virt. eigenvalues -- 4.20041 4.21960 4.23914 4.24370 4.26023 Beta virt. eigenvalues -- 4.27128 4.28084 4.30338 4.30854 4.32357 Beta virt. eigenvalues -- 4.33422 4.35996 4.37555 4.37813 4.38492 Beta virt. eigenvalues -- 4.39538 4.40486 4.42202 4.44804 4.45506 Beta virt. eigenvalues -- 4.47809 4.49143 4.50925 4.51398 4.52549 Beta virt. eigenvalues -- 4.53783 4.55741 4.56286 4.56433 4.59412 Beta virt. eigenvalues -- 4.60395 4.61219 4.62511 4.63356 4.64636 Beta virt. eigenvalues -- 4.65559 4.66103 4.66543 4.67828 4.68949 Beta virt. eigenvalues -- 4.70487 4.71883 4.72556 4.75163 4.75597 Beta virt. eigenvalues -- 4.77707 4.79101 4.80830 4.82212 4.82768 Beta virt. eigenvalues -- 4.85101 4.85795 4.89463 4.90703 4.91075 Beta virt. eigenvalues -- 4.92751 4.94764 4.95474 4.97007 4.98625 Beta virt. eigenvalues -- 5.00559 5.03109 5.03889 5.04355 5.06397 Beta virt. eigenvalues -- 5.06803 5.07897 5.09837 5.10810 5.12770 Beta virt. eigenvalues -- 5.14087 5.14721 5.16320 5.18389 5.18965 Beta virt. eigenvalues -- 5.20141 5.21204 5.22131 5.23634 5.24581 Beta virt. eigenvalues -- 5.26184 5.26819 5.28864 5.30093 5.30308 Beta virt. eigenvalues -- 5.33063 5.34112 5.36419 5.37417 5.38335 Beta virt. eigenvalues -- 5.40445 5.44882 5.45560 5.46232 5.48400 Beta virt. eigenvalues -- 5.50653 5.52557 5.53977 5.56366 5.58450 Beta virt. eigenvalues -- 5.60342 5.61193 5.62468 5.64938 5.65606 Beta virt. eigenvalues -- 5.72006 5.74606 5.76210 5.79197 5.80568 Beta virt. eigenvalues -- 5.83125 5.87395 5.88904 5.89846 5.94468 Beta virt. eigenvalues -- 5.95342 5.97592 5.99045 6.01580 6.03173 Beta virt. eigenvalues -- 6.04840 6.05904 6.07986 6.09112 6.12421 Beta virt. eigenvalues -- 6.13039 6.16405 6.26176 6.28333 6.30400 Beta virt. eigenvalues -- 6.32631 6.33885 6.37730 6.39059 6.40997 Beta virt. eigenvalues -- 6.47080 6.50350 6.52140 6.54198 6.55294 Beta virt. eigenvalues -- 6.58121 6.60622 6.63017 6.64451 6.66675 Beta virt. eigenvalues -- 6.67622 6.69604 6.72494 6.73091 6.74645 Beta virt. eigenvalues -- 6.77582 6.79140 6.83576 6.85330 6.88428 Beta virt. eigenvalues -- 6.89674 6.92542 6.94431 6.95941 7.02275 Beta virt. eigenvalues -- 7.03613 7.05453 7.07181 7.10833 7.12683 Beta virt. eigenvalues -- 7.15178 7.17794 7.23186 7.27048 7.29851 Beta virt. eigenvalues -- 7.31637 7.38169 7.39244 7.48339 7.55900 Beta virt. eigenvalues -- 7.56586 7.67314 7.76196 7.89654 7.91573 Beta virt. eigenvalues -- 8.04201 8.25134 8.40073 8.45345 13.85364 Beta virt. eigenvalues -- 15.64191 15.87241 16.01081 17.51074 17.82646 Beta virt. eigenvalues -- 18.10620 18.30500 18.90581 19.95831 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.433233 0.490218 -0.014154 -0.010959 -0.097892 -0.028013 2 C 0.490218 7.488218 0.368335 0.550052 -0.787368 -0.224765 3 H -0.014154 0.368335 0.371535 0.002149 0.030975 -0.024730 4 H -0.010959 0.550052 0.002149 0.406742 -0.098759 -0.022554 5 C -0.097892 -0.787368 0.030975 -0.098759 8.392027 -0.839825 6 C -0.028013 -0.224765 -0.024730 -0.022554 -0.839825 7.378124 7 H -0.056304 -0.225874 0.000365 -0.013248 -0.369224 -0.027184 8 C 0.002298 0.030834 0.002087 0.008808 0.079986 -0.233664 9 H 0.000368 -0.000318 0.000262 0.000327 0.074562 -0.137681 10 H -0.002064 0.000897 0.000917 0.001591 -0.026195 -0.100781 11 C 0.000064 0.000824 0.000451 0.000393 -0.005006 0.105008 12 H 0.000455 0.001842 0.000102 -0.000039 -0.001083 -0.023743 13 H 0.000085 0.001314 -0.000078 0.000073 -0.001191 0.019357 14 H -0.000033 0.000527 0.000044 0.000042 0.003149 0.007010 15 C 0.008748 -0.198172 -0.021407 -0.079671 -1.084728 -0.139994 16 H -0.000965 -0.035606 -0.006623 -0.002749 -0.002944 0.004835 17 H 0.001855 0.021120 0.001906 -0.005557 -0.135318 -0.091807 18 H -0.000011 -0.084329 -0.002946 -0.019813 -0.167842 0.051244 19 O 0.031842 0.089285 0.001220 -0.003437 -0.519210 0.062127 20 O 0.005428 0.071158 -0.004434 0.014060 -0.351000 0.023403 21 O 0.017796 -0.033653 -0.001932 -0.005480 0.171190 -0.589073 22 O -0.000192 0.028686 -0.001047 0.001371 -0.034634 -0.158317 23 H -0.000264 -0.001904 0.000799 -0.000260 -0.005908 0.008709 7 8 9 10 11 12 1 H -0.056304 0.002298 0.000368 -0.002064 0.000064 0.000455 2 C -0.225874 0.030834 -0.000318 0.000897 0.000824 0.001842 3 H 0.000365 0.002087 0.000262 0.000917 0.000451 0.000102 4 H -0.013248 0.008808 0.000327 0.001591 0.000393 -0.000039 5 C -0.369224 0.079986 0.074562 -0.026195 -0.005006 -0.001083 6 C -0.027184 -0.233664 -0.137681 -0.100781 0.105008 -0.023743 7 H 1.245059 -0.150363 0.007724 0.049944 -0.124138 -0.026601 8 C -0.150363 6.279414 0.330789 0.434504 -0.173174 -0.011646 9 H 0.007724 0.330789 0.554522 -0.024420 -0.158769 0.001679 10 H 0.049944 0.434504 -0.024420 0.666221 -0.088718 -0.019066 11 C -0.124138 -0.173174 -0.158769 -0.088718 6.410225 0.398401 12 H -0.026601 -0.011646 0.001679 -0.019066 0.398401 0.363810 13 H -0.034917 -0.012286 -0.024243 -0.012709 0.461459 0.013939 14 H 0.003667 -0.039072 -0.017441 0.002147 0.428766 -0.011529 15 C 0.107766 -0.046198 -0.035194 -0.058515 -0.021091 0.000781 16 H 0.003432 0.005551 -0.003140 -0.006685 0.000669 0.000146 17 H 0.005354 0.012612 -0.004328 -0.024393 -0.004731 -0.000123 18 H 0.008367 -0.006663 -0.005392 0.002340 -0.000347 0.000116 19 O -0.002227 0.006110 -0.055383 -0.004846 0.007262 0.000576 20 O -0.002286 -0.008244 0.005735 0.000600 -0.000958 -0.000217 21 O 0.117933 -0.014214 0.011681 0.004988 -0.015680 0.008334 22 O -0.027713 0.007519 -0.005609 0.018220 0.002605 0.004494 23 H 0.003449 -0.004261 0.003276 0.005076 -0.006487 0.003766 13 14 15 16 17 18 1 H 0.000085 -0.000033 0.008748 -0.000965 0.001855 -0.000011 2 C 0.001314 0.000527 -0.198172 -0.035606 0.021120 -0.084329 3 H -0.000078 0.000044 -0.021407 -0.006623 0.001906 -0.002946 4 H 0.000073 0.000042 -0.079671 -0.002749 -0.005557 -0.019813 5 C -0.001191 0.003149 -1.084728 -0.002944 -0.135318 -0.167842 6 C 0.019357 0.007010 -0.139994 0.004835 -0.091807 0.051244 7 H -0.034917 0.003667 0.107766 0.003432 0.005354 0.008367 8 C -0.012286 -0.039072 -0.046198 0.005551 0.012612 -0.006663 9 H -0.024243 -0.017441 -0.035194 -0.003140 -0.004328 -0.005392 10 H -0.012709 0.002147 -0.058515 -0.006685 -0.024393 0.002340 11 C 0.461459 0.428766 -0.021091 0.000669 -0.004731 -0.000347 12 H 0.013939 -0.011529 0.000781 0.000146 -0.000123 0.000116 13 H 0.380206 -0.004293 0.000700 0.000357 0.000261 -0.000114 14 H -0.004293 0.367491 0.000869 -0.000149 0.000694 -0.000060 15 C 0.000700 0.000869 7.380268 0.352155 0.502080 0.535006 16 H 0.000357 -0.000149 0.352155 0.379461 -0.032550 0.010473 17 H 0.000261 0.000694 0.502080 -0.032550 0.488456 -0.032060 18 H -0.000114 -0.000060 0.535006 0.010473 -0.032060 0.461360 19 O 0.002776 -0.000048 0.127916 0.006690 0.028188 0.011807 20 O -0.000191 0.000078 0.070842 0.004434 0.010646 0.013356 21 O -0.012321 -0.002238 0.026574 0.003102 0.006523 -0.003388 22 O 0.001809 0.002244 0.021611 0.006124 0.002415 0.000027 23 H -0.001492 -0.000214 0.007757 -0.002822 0.000661 0.000032 19 20 21 22 23 1 H 0.031842 0.005428 0.017796 -0.000192 -0.000264 2 C 0.089285 0.071158 -0.033653 0.028686 -0.001904 3 H 0.001220 -0.004434 -0.001932 -0.001047 0.000799 4 H -0.003437 0.014060 -0.005480 0.001371 -0.000260 5 C -0.519210 -0.351000 0.171190 -0.034634 -0.005908 6 C 0.062127 0.023403 -0.589073 -0.158317 0.008709 7 H -0.002227 -0.002286 0.117933 -0.027713 0.003449 8 C 0.006110 -0.008244 -0.014214 0.007519 -0.004261 9 H -0.055383 0.005735 0.011681 -0.005609 0.003276 10 H -0.004846 0.000600 0.004988 0.018220 0.005076 11 C 0.007262 -0.000958 -0.015680 0.002605 -0.006487 12 H 0.000576 -0.000217 0.008334 0.004494 0.003766 13 H 0.002776 -0.000191 -0.012321 0.001809 -0.001492 14 H -0.000048 0.000078 -0.002238 0.002244 -0.000214 15 C 0.127916 0.070842 0.026574 0.021611 0.007757 16 H 0.006690 0.004434 0.003102 0.006124 -0.002822 17 H 0.028188 0.010646 0.006523 0.002415 0.000661 18 H 0.011807 0.013356 -0.003388 0.000027 0.000032 19 O 8.811063 -0.283615 0.000582 0.006542 -0.001161 20 O -0.283615 8.896292 -0.000862 0.000424 0.000049 21 O 0.000582 -0.000862 9.111357 -0.208625 0.024694 22 O 0.006542 0.000424 -0.208625 8.440907 0.152128 23 H -0.001161 0.000049 0.024694 0.152128 0.708460 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.003714 -0.030806 0.000183 -0.004937 0.018561 0.005604 2 C -0.030806 -0.010018 0.022139 0.003884 0.096695 -0.082746 3 H 0.000183 0.022139 -0.003282 0.004509 -0.010680 -0.002543 4 H -0.004937 0.003884 0.004509 -0.000803 0.000595 -0.010719 5 C 0.018561 0.096695 -0.010680 0.000595 -0.083249 -0.074738 6 C 0.005604 -0.082746 -0.002543 -0.010719 -0.074738 0.118684 7 H 0.003636 0.000902 -0.002233 -0.000851 -0.064556 0.021308 8 C -0.000247 0.000949 -0.000145 0.000503 -0.002867 -0.021564 9 H 0.000023 -0.001060 -0.000017 -0.000045 -0.004159 -0.005824 10 H -0.000030 -0.000350 0.000027 -0.000109 -0.005170 0.002774 11 C -0.000163 0.000006 0.000208 -0.000032 0.004658 0.013246 12 H -0.000024 -0.000263 0.000025 -0.000020 0.000821 0.001379 13 H 0.000042 0.000220 0.000070 -0.000026 0.001472 0.001179 14 H -0.000030 -0.000037 -0.000022 0.000021 0.000099 0.000553 15 C 0.004506 0.042606 -0.006338 0.007538 0.067445 0.013864 16 H 0.000053 -0.010488 -0.000598 -0.001142 -0.006153 0.004848 17 H -0.000098 0.014355 0.000595 0.001449 0.005414 -0.003008 18 H 0.000702 -0.002747 -0.001202 -0.000090 0.006755 0.003942 19 O 0.003300 -0.060054 -0.000250 -0.009554 0.061945 0.020516 20 O -0.005020 0.012905 0.001559 0.006604 -0.021733 0.004325 21 O 0.001103 0.000446 -0.000856 -0.000144 -0.003100 0.002753 22 O -0.000020 0.001620 0.000096 0.000158 0.000817 -0.001257 23 H 0.000022 0.000016 -0.000041 0.000011 0.000129 0.000225 7 8 9 10 11 12 1 H 0.003636 -0.000247 0.000023 -0.000030 -0.000163 -0.000024 2 C 0.000902 0.000949 -0.001060 -0.000350 0.000006 -0.000263 3 H -0.002233 -0.000145 -0.000017 0.000027 0.000208 0.000025 4 H -0.000851 0.000503 -0.000045 -0.000109 -0.000032 -0.000020 5 C -0.064556 -0.002867 -0.004159 -0.005170 0.004658 0.000821 6 C 0.021308 -0.021564 -0.005824 0.002774 0.013246 0.001379 7 H 0.043618 0.013846 0.001152 0.002408 -0.013139 -0.001988 8 C 0.013846 0.036599 0.003785 0.000509 -0.027369 -0.003834 9 H 0.001152 0.003785 0.002001 -0.003550 0.000561 -0.000062 10 H 0.002408 0.000509 -0.003550 0.001348 -0.000488 -0.000894 11 C -0.013139 -0.027369 0.000561 -0.000488 0.017850 0.002903 12 H -0.001988 -0.003834 -0.000062 -0.000894 0.002903 0.000976 13 H -0.004758 -0.008710 -0.000822 -0.000401 0.007624 0.001532 14 H 0.001247 0.004165 0.000854 0.001040 -0.006056 -0.000915 15 C -0.006098 0.002646 0.003768 0.001688 0.000775 0.000348 16 H 0.001963 -0.000896 0.000302 0.000755 -0.000643 -0.000066 17 H -0.002670 0.000199 -0.000258 0.000126 0.000573 0.000125 18 H 0.000141 0.000247 0.000124 0.000042 0.000128 0.000023 19 O 0.008585 0.003255 0.002769 0.000849 0.000285 0.000050 20 O -0.000769 -0.002058 0.000107 0.000241 -0.000330 -0.000038 21 O 0.002276 0.001550 0.000722 0.000049 -0.001258 -0.000060 22 O -0.001196 0.000195 -0.000217 -0.000387 0.000570 0.000149 23 H -0.000039 -0.000250 0.000023 -0.000022 0.000098 0.000012 13 14 15 16 17 18 1 H 0.000042 -0.000030 0.004506 0.000053 -0.000098 0.000702 2 C 0.000220 -0.000037 0.042606 -0.010488 0.014355 -0.002747 3 H 0.000070 -0.000022 -0.006338 -0.000598 0.000595 -0.001202 4 H -0.000026 0.000021 0.007538 -0.001142 0.001449 -0.000090 5 C 0.001472 0.000099 0.067445 -0.006153 0.005414 0.006755 6 C 0.001179 0.000553 0.013864 0.004848 -0.003008 0.003942 7 H -0.004758 0.001247 -0.006098 0.001963 -0.002670 0.000141 8 C -0.008710 0.004165 0.002646 -0.000896 0.000199 0.000247 9 H -0.000822 0.000854 0.003768 0.000302 -0.000258 0.000124 10 H -0.000401 0.001040 0.001688 0.000755 0.000126 0.000042 11 C 0.007624 -0.006056 0.000775 -0.000643 0.000573 0.000128 12 H 0.001532 -0.000915 0.000348 -0.000066 0.000125 0.000023 13 H 0.006032 -0.002966 -0.000259 -0.000087 0.000063 0.000023 14 H -0.002966 0.002262 -0.000051 0.000018 -0.000087 -0.000021 15 C -0.000259 -0.000051 -0.085638 0.012791 -0.018322 -0.007800 16 H -0.000087 0.000018 0.012791 -0.004096 -0.001544 0.004316 17 H 0.000063 -0.000087 -0.018322 -0.001544 0.013090 -0.006877 18 H 0.000023 -0.000021 -0.007800 0.004316 -0.006877 0.000117 19 O 0.000040 -0.000145 -0.032434 -0.001067 0.007300 -0.004471 20 O -0.000103 0.000038 0.001941 0.002006 -0.009872 0.004391 21 O -0.000390 0.000067 -0.002786 0.000336 -0.000924 0.000049 22 O 0.000169 -0.000048 -0.000469 -0.000033 0.000529 -0.000212 23 H -0.000025 0.000015 -0.000213 0.000044 -0.000064 -0.000025 19 20 21 22 23 1 H 0.003300 -0.005020 0.001103 -0.000020 0.000022 2 C -0.060054 0.012905 0.000446 0.001620 0.000016 3 H -0.000250 0.001559 -0.000856 0.000096 -0.000041 4 H -0.009554 0.006604 -0.000144 0.000158 0.000011 5 C 0.061945 -0.021733 -0.003100 0.000817 0.000129 6 C 0.020516 0.004325 0.002753 -0.001257 0.000225 7 H 0.008585 -0.000769 0.002276 -0.001196 -0.000039 8 C 0.003255 -0.002058 0.001550 0.000195 -0.000250 9 H 0.002769 0.000107 0.000722 -0.000217 0.000023 10 H 0.000849 0.000241 0.000049 -0.000387 -0.000022 11 C 0.000285 -0.000330 -0.001258 0.000570 0.000098 12 H 0.000050 -0.000038 -0.000060 0.000149 0.000012 13 H 0.000040 -0.000103 -0.000390 0.000169 -0.000025 14 H -0.000145 0.000038 0.000067 -0.000048 0.000015 15 C -0.032434 0.001941 -0.002786 -0.000469 -0.000213 16 H -0.001067 0.002006 0.000336 -0.000033 0.000044 17 H 0.007300 -0.009872 -0.000924 0.000529 -0.000064 18 H -0.004471 0.004391 0.000049 -0.000212 -0.000025 19 O 0.461291 -0.173545 0.001050 -0.000019 0.000012 20 O -0.173545 0.890989 -0.000586 0.000021 -0.000009 21 O 0.001050 -0.000586 -0.000650 -0.000658 0.000109 22 O -0.000019 0.000021 -0.000658 0.000732 -0.000271 23 H 0.000012 -0.000009 0.000109 -0.000271 0.000239 Mulliken charges and spin densities: 1 2 1 H 0.218460 0.000073 2 C -1.551320 -0.001824 3 H 0.296204 0.001205 4 H 0.276920 -0.003201 5 C 1.776238 -0.011000 6 C 0.982314 0.012800 7 H 0.507020 0.002788 8 C -0.500728 0.000509 9 H 0.480992 0.000175 10 H 0.180947 0.000455 11 C -1.217027 0.000005 12 H 0.295606 0.000178 13 H 0.221500 -0.000081 14 H 0.258351 0.000002 15 C -1.458101 -0.000492 16 H 0.316804 0.000617 17 H 0.248098 0.000095 18 H 0.228838 -0.002443 19 O -0.324059 0.289705 20 O -0.464697 0.711065 21 O -0.617289 -0.000901 22 O -0.260989 0.000270 23 H 0.105918 -0.000001 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.759736 -0.003747 5 C 1.776238 -0.011000 6 C 1.489333 0.015588 8 C 0.161212 0.001139 11 C -0.441571 0.000104 15 C -0.664361 -0.002222 19 O -0.324059 0.289705 20 O -0.464697 0.711065 21 O -0.617289 -0.000901 22 O -0.155071 0.000270 Electronic spatial extent (au): = 1595.5585 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8766 Y= 0.4191 Z= 0.9082 Tot= 3.0455 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.3565 YY= -64.0828 ZZ= -60.1513 XY= -4.5597 XZ= 1.7758 YZ= 0.5848 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1596 YY= -1.8859 ZZ= 2.0456 XY= -4.5597 XZ= 1.7758 YZ= 0.5848 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 33.9914 YYY= 0.9468 ZZZ= -3.2213 XYY= 5.4019 XXY= 21.2308 XXZ= 7.5014 XZZ= -2.5864 YZZ= -0.6867 YYZ= 2.3321 XYZ= 4.6559 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1152.7933 YYYY= -576.9906 ZZZZ= -281.6425 XXXY= 36.0949 XXXZ= 18.8987 YYYX= 23.5639 YYYZ= 1.2983 ZZZX= 6.1106 ZZZY= 4.8055 XXYY= -285.9410 XXZZ= -238.1204 YYZZ= -141.1382 XXYZ= 5.6870 YYXZ= 5.1867 ZZXY= 9.7761 N-N= 6.144239054002D+02 E-N=-2.486681233875D+03 KE= 5.340838801645D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00021 -0.94960 -0.33884 -0.31675 2 C(13) 0.00353 3.97332 1.41778 1.32536 3 H(1) -0.00032 -1.43899 -0.51347 -0.47999 4 H(1) -0.00019 -0.85800 -0.30615 -0.28620 5 C(13) -0.00913 -10.25994 -3.66100 -3.42235 6 C(13) -0.00158 -1.78178 -0.63578 -0.59434 7 H(1) -0.00011 -0.50684 -0.18085 -0.16906 8 C(13) 0.00034 0.38450 0.13720 0.12826 9 H(1) 0.00015 0.66588 0.23760 0.22211 10 H(1) 0.00010 0.43174 0.15406 0.14401 11 C(13) 0.00000 -0.00301 -0.00107 -0.00100 12 H(1) 0.00004 0.19753 0.07048 0.06589 13 H(1) 0.00001 0.04578 0.01634 0.01527 14 H(1) 0.00000 0.01126 0.00402 0.00375 15 C(13) 0.00225 2.52583 0.90128 0.84252 16 H(1) -0.00049 -2.21220 -0.78937 -0.73791 17 H(1) -0.00024 -1.09146 -0.38946 -0.36407 18 H(1) -0.00006 -0.28388 -0.10130 -0.09469 19 O(17) 0.03929 -23.81654 -8.49833 -7.94434 20 O(17) 0.04000 -24.24958 -8.65285 -8.08879 21 O(17) 0.00012 -0.07496 -0.02675 -0.02501 22 O(17) 0.00000 0.00088 0.00031 0.00029 23 H(1) 0.00000 0.00980 0.00350 0.00327 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.004112 0.003573 0.000539 2 Atom -0.003034 0.016028 -0.012994 3 Atom -0.001542 0.005103 -0.003561 4 Atom -0.005996 0.014372 -0.008377 5 Atom 0.000862 0.005421 -0.006283 6 Atom 0.007687 -0.003627 -0.004060 7 Atom 0.008052 -0.005311 -0.002741 8 Atom 0.006399 -0.002890 -0.003509 9 Atom 0.007465 -0.003549 -0.003916 10 Atom 0.003047 -0.002078 -0.000969 11 Atom 0.002519 -0.001261 -0.001258 12 Atom 0.001675 -0.000834 -0.000841 13 Atom 0.002148 -0.001080 -0.001068 14 Atom 0.001532 -0.000723 -0.000809 15 Atom -0.006507 -0.005199 0.011706 16 Atom -0.000716 0.001132 -0.000416 17 Atom -0.000907 -0.004661 0.005568 18 Atom -0.005392 0.002373 0.003020 19 Atom -0.719765 -0.389099 1.108864 20 Atom -1.288890 -0.750976 2.039866 21 Atom -0.000213 0.000962 -0.000749 22 Atom 0.000821 -0.000093 -0.000728 23 Atom 0.001030 -0.000220 -0.000810 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.003123 -0.002291 -0.006604 2 Atom -0.007962 0.003573 -0.008966 3 Atom 0.003224 0.000260 -0.000262 4 Atom 0.000478 -0.000792 -0.003516 5 Atom 0.010093 0.002234 0.002537 6 Atom 0.006258 -0.001075 -0.000258 7 Atom 0.002751 -0.005876 -0.001461 8 Atom 0.001185 0.001940 0.000282 9 Atom -0.003713 0.003473 -0.001404 10 Atom 0.000646 0.002198 0.000366 11 Atom -0.000358 -0.000039 -0.000026 12 Atom 0.000172 -0.000096 -0.000011 13 Atom -0.000773 -0.000711 0.000156 14 Atom -0.000546 0.000284 -0.000071 15 Atom 0.003512 -0.001533 0.013134 16 Atom 0.003441 0.002161 0.003524 17 Atom 0.002004 0.007093 0.003081 18 Atom 0.002557 0.002511 0.010952 19 Atom -0.199984 0.520590 -0.871651 20 Atom -0.419129 0.925986 -1.604379 21 Atom 0.000030 0.001747 0.000102 22 Atom 0.001777 0.000593 0.000778 23 Atom 0.001044 0.000281 0.000163 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0052 -2.787 -0.995 -0.930 0.9256 -0.3738 -0.0603 1 H(1) Bbb -0.0047 -2.495 -0.890 -0.832 0.2692 0.5377 0.7990 Bcc 0.0099 5.283 1.885 1.762 0.2662 0.7558 -0.5983 Baa -0.0157 -2.106 -0.751 -0.702 -0.1194 0.2422 0.9629 2 C(13) Bbb -0.0059 -0.794 -0.283 -0.265 0.9360 0.3510 0.0278 Bcc 0.0216 2.899 1.035 0.967 -0.3312 0.9045 -0.2686 Baa -0.0037 -1.974 -0.704 -0.658 -0.3389 0.1518 0.9285 3 H(1) Bbb -0.0027 -1.448 -0.517 -0.483 0.8628 -0.3434 0.3710 Bcc 0.0064 3.421 1.221 1.141 0.3752 0.9268 -0.0146 Baa -0.0091 -4.841 -1.727 -1.615 0.2265 0.1399 0.9639 4 H(1) Bbb -0.0058 -3.120 -1.113 -1.041 0.9736 -0.0613 -0.2198 Bcc 0.0149 7.961 2.841 2.655 0.0283 0.9883 -0.1501 Baa -0.0073 -0.975 -0.348 -0.325 0.7663 -0.5400 -0.3481 5 C(13) Bbb -0.0068 -0.910 -0.325 -0.304 0.1795 -0.3403 0.9230 Bcc 0.0140 1.885 0.673 0.629 0.6169 0.7698 0.1638 Baa -0.0064 -0.862 -0.308 -0.288 -0.4094 0.9082 -0.0872 6 C(13) Bbb -0.0041 -0.553 -0.197 -0.185 0.0322 0.1099 0.9934 Bcc 0.0105 1.415 0.505 0.472 0.9118 0.4039 -0.0742 Baa -0.0060 -3.187 -1.137 -1.063 -0.0267 0.9283 0.3710 7 H(1) Bbb -0.0052 -2.798 -0.998 -0.933 0.4377 -0.3228 0.8392 Bcc 0.0112 5.985 2.136 1.996 0.8987 0.1848 -0.3977 Baa -0.0039 -0.521 -0.186 -0.174 -0.1776 -0.0666 0.9818 8 C(13) Bbb -0.0030 -0.408 -0.145 -0.136 -0.1332 0.9901 0.0431 Bcc 0.0069 0.928 0.331 0.310 0.9750 0.1232 0.1847 Baa -0.0052 -2.751 -0.982 -0.918 -0.0454 0.5956 0.8020 9 H(1) Bbb -0.0045 -2.387 -0.852 -0.796 0.3889 0.7501 -0.5349 Bcc 0.0096 5.137 1.833 1.714 0.9202 -0.2876 0.2657 Baa -0.0022 -1.168 -0.417 -0.390 0.0108 0.9522 -0.3053 10 H(1) Bbb -0.0019 -1.022 -0.365 -0.341 -0.4189 0.2816 0.8632 Bcc 0.0041 2.190 0.781 0.731 0.9079 0.1186 0.4020 Baa -0.0013 -0.176 -0.063 -0.059 0.0860 0.8683 0.4886 11 C(13) Bbb -0.0012 -0.167 -0.059 -0.056 -0.0374 -0.4872 0.8725 Bcc 0.0026 0.343 0.122 0.114 0.9956 -0.0934 -0.0094 Baa -0.0008 -0.453 -0.162 -0.151 -0.0301 0.7845 0.6193 12 H(1) Bbb -0.0008 -0.449 -0.160 -0.150 0.0722 -0.6163 0.7842 Bcc 0.0017 0.902 0.322 0.301 0.9969 0.0683 -0.0381 Baa -0.0013 -0.670 -0.239 -0.224 0.2452 0.9608 0.1298 13 H(1) Bbb -0.0012 -0.649 -0.232 -0.217 0.1654 -0.1733 0.9709 Bcc 0.0025 1.320 0.471 0.440 0.9553 -0.2166 -0.2014 Baa -0.0009 -0.454 -0.162 -0.152 0.1242 0.8270 0.5483 14 H(1) Bbb -0.0008 -0.448 -0.160 -0.150 -0.2182 -0.5163 0.8281 Bcc 0.0017 0.903 0.322 0.301 0.9680 -0.2225 0.1163 Baa -0.0142 -1.912 -0.682 -0.638 -0.4424 0.7894 -0.4256 15 C(13) Bbb -0.0046 -0.621 -0.222 -0.207 0.8967 0.3822 -0.2232 Bcc 0.0189 2.533 0.904 0.845 0.0135 0.4804 0.8770 Baa -0.0036 -1.905 -0.680 -0.635 -0.5388 0.7209 -0.4360 16 H(1) Bbb -0.0027 -1.454 -0.519 -0.485 -0.6781 -0.0640 0.7322 Bcc 0.0063 3.359 1.199 1.121 0.4999 0.6901 0.5233 Baa -0.0055 -2.950 -1.053 -0.984 -0.3604 0.9324 -0.0285 17 H(1) Bbb -0.0055 -2.914 -1.040 -0.972 0.7699 0.2801 -0.5734 Bcc 0.0110 5.864 2.092 1.956 0.5267 0.2286 0.8188 Baa -0.0083 -4.409 -1.573 -1.471 -0.0376 0.7212 -0.6917 18 H(1) Bbb -0.0060 -3.223 -1.150 -1.075 0.9831 -0.0973 -0.1548 Bcc 0.0143 7.632 2.723 2.546 0.1790 0.6858 0.7054 Baa -0.8665 62.699 22.372 20.914 0.8885 -0.2848 -0.3598 19 O(17) Bbb -0.7739 55.999 19.982 18.679 0.3973 0.8697 0.2928 Bcc 1.6404 -118.697 -42.354 -39.593 0.2296 -0.4031 0.8859 Baa -1.5293 110.657 39.485 36.911 0.9719 0.0491 -0.2301 20 O(17) Bbb -1.4818 107.218 38.258 35.764 0.0493 0.9137 0.4033 Bcc 3.0110 -217.876 -77.743 -72.676 0.2300 -0.4033 0.8857 Baa -0.0022 0.163 0.058 0.054 -0.6508 -0.0180 0.7590 21 O(17) Bbb 0.0009 -0.068 -0.024 -0.023 -0.2012 0.9681 -0.1496 Bcc 0.0013 -0.095 -0.034 -0.032 0.7321 0.2501 0.6337 Baa -0.0016 0.114 0.041 0.038 -0.4886 0.7856 -0.3797 22 O(17) Bbb -0.0009 0.065 0.023 0.022 -0.4517 0.1445 0.8804 Bcc 0.0025 -0.179 -0.064 -0.060 0.7465 0.6017 0.2842 Baa -0.0009 -0.455 -0.162 -0.152 -0.0674 -0.1439 0.9873 23 H(1) Bbb -0.0008 -0.433 -0.155 -0.144 -0.5015 0.8603 0.0911 Bcc 0.0017 0.888 0.317 0.296 0.8625 0.4890 0.1301 --------------------------------------------------------------------------------- 1\1\GINC-NODE231\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O4(2)\ROOT\30-Nov-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,-1.352359 801,1.0974137851,-1.9184316746\C,-1.4959284713,1.2972768829,-0.8571531 974\H,-1.0259424623,2.249146509,-0.6205058741\H,-2.5618204044,1.365135 4096,-0.6478538011\C,-0.8855362074,0.1997732085,-0.0073326788\C,0.5556 718523,-0.130511943,-0.4607662676\H,0.4589341472,-0.5928645,-1.4481940 935\C,1.3196292202,-1.0767236425,0.4519795003\H,0.6735436309,-1.929746 1849,0.6642167841\H,1.5086614548,-0.5833863353,1.4057483954\C,2.627507 2995,-1.5556899291,-0.1637415732\H,3.2903091101,-0.7208850117,-0.39325 95296\H,2.4478561331,-2.0953361658,-1.0945846951\H,3.1536320509,-2.225 3979507,0.5151989598\C,-1.0597543272,0.4628028779,1.4762373375\H,-0.47 80163256,1.3369877141,1.7577761024\H,-0.7291638375,-0.3855553233,2.072 7535707\H,-2.1096657297,0.6473151234,1.6929191492\O,-1.5711055881,-1.0 742241111,-0.3422939586\O,-2.82593937,-1.086387139,-0.0171524667\O,1.2 945847272,1.0367950053,-0.792240666\O,1.5662782245,1.7875367853,0.3913 137329\H,2.5171366737,1.6691329354,0.4772539439\\Version=EM64L-G09RevD .01\State=2-A\HF=-537.1815517\S2=0.754621\S2-1=0.\S2A=0.750014\RMSD=2. 767e-09\RMSF=1.283e-05\Dipole=1.1332481,0.1796086,0.3451904\Quadrupole =-0.0879346,-1.3836921,1.4716267,-3.3367918,1.4435636,0.5558575\PG=C01 [X(C6H13O4)]\\@ REALITY IS FOR PEOPLE WHO CAN'T FACE SCIENCE FICTION. Job cpu time: 5 days 13 hours 34 minutes 16.9 seconds. File lengths (MBytes): RWF= 610 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 30 02:50:50 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "23-mhp-avtz-16ooh-p47.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-1.352359801,1.0974137851,-1.9184316746 C,0,-1.4959284713,1.2972768829,-0.8571531974 H,0,-1.0259424623,2.249146509,-0.6205058741 H,0,-2.5618204044,1.3651354096,-0.6478538011 C,0,-0.8855362074,0.1997732085,-0.0073326788 C,0,0.5556718523,-0.130511943,-0.4607662676 H,0,0.4589341472,-0.5928645,-1.4481940935 C,0,1.3196292202,-1.0767236425,0.4519795003 H,0,0.6735436309,-1.9297461849,0.6642167841 H,0,1.5086614548,-0.5833863353,1.4057483954 C,0,2.6275072995,-1.5556899291,-0.1637415732 H,0,3.2903091101,-0.7208850117,-0.3932595296 H,0,2.4478561331,-2.0953361658,-1.0945846951 H,0,3.1536320509,-2.2253979507,0.5151989598 C,0,-1.0597543272,0.4628028779,1.4762373375 H,0,-0.4780163256,1.3369877141,1.7577761024 H,0,-0.7291638375,-0.3855553233,2.0727535707 H,0,-2.1096657297,0.6473151234,1.6929191492 O,0,-1.5711055881,-1.0742241111,-0.3422939586 O,0,-2.82593937,-1.086387139,-0.0171524667 O,0,1.2945847272,1.0367950053,-0.792240666 O,0,1.5662782245,1.7875367853,0.3913137329 H,0,2.5171366737,1.6691329354,0.4772539439 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0894 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0876 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0884 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5163 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5465 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5167 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.485 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0946 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.5205 calculate D2E/DX2 analytically ! ! R10 R(6,21) 1.4207 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.0909 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.0903 calculate D2E/DX2 analytically ! ! R13 R(8,11) 1.5228 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0904 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0909 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0892 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0871 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0885 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0878 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.2963 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.4277 calculate D2E/DX2 analytically ! ! R22 R(22,23) 0.962 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.395 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 109.1375 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 111.108 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 109.0739 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 109.7278 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 109.3648 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 111.4313 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 112.1127 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 107.98 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 115.5219 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 100.4202 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 108.4438 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 105.8034 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 115.1575 calculate D2E/DX2 analytically ! ! A15 A(5,6,21) 112.1856 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 108.8479 calculate D2E/DX2 analytically ! ! A17 A(7,6,21) 100.5181 calculate D2E/DX2 analytically ! ! A18 A(8,6,21) 112.9563 calculate D2E/DX2 analytically ! ! A19 A(6,8,9) 107.8069 calculate D2E/DX2 analytically ! ! A20 A(6,8,10) 109.3076 calculate D2E/DX2 analytically ! ! A21 A(6,8,11) 112.6137 calculate D2E/DX2 analytically ! ! A22 A(9,8,10) 106.6362 calculate D2E/DX2 analytically ! ! A23 A(9,8,11) 109.9599 calculate D2E/DX2 analytically ! ! A24 A(10,8,11) 110.3099 calculate D2E/DX2 analytically ! ! A25 A(8,11,12) 111.4919 calculate D2E/DX2 analytically ! ! A26 A(8,11,13) 111.0491 calculate D2E/DX2 analytically ! ! A27 A(8,11,14) 110.8682 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 107.4122 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 107.9597 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 107.8962 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 109.347 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 111.4683 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 109.5794 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.8004 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 109.1772 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.4315 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 113.4754 calculate D2E/DX2 analytically ! ! A38 A(6,21,22) 109.7314 calculate D2E/DX2 analytically ! ! A39 A(21,22,23) 101.3867 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 48.1671 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) 179.3983 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -61.2027 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -71.6863 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 59.5448 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) 178.9438 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 168.7087 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -60.0602 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 59.3389 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) -68.0409 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) 171.7031 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,21) 40.6405 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 162.5 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 42.244 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,21) -88.8185 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 46.1237 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) -74.1323 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,21) 154.8052 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -66.6706 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) 172.9908 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 52.9597 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 62.4558 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -57.8827 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -177.9139 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 174.2027 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 53.8641 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -66.167 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) -65.2493 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) 177.9898 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) 56.4471 calculate D2E/DX2 analytically ! ! D31 D(5,6,8,9) 48.4183 calculate D2E/DX2 analytically ! ! D32 D(5,6,8,10) -67.1222 calculate D2E/DX2 analytically ! ! D33 D(5,6,8,11) 169.8978 calculate D2E/DX2 analytically ! ! D34 D(7,6,8,9) -70.1527 calculate D2E/DX2 analytically ! ! D35 D(7,6,8,10) 174.3067 calculate D2E/DX2 analytically ! ! D36 D(7,6,8,11) 51.3267 calculate D2E/DX2 analytically ! ! D37 D(21,6,8,9) 179.1108 calculate D2E/DX2 analytically ! ! D38 D(21,6,8,10) 63.5702 calculate D2E/DX2 analytically ! ! D39 D(21,6,8,11) -59.4098 calculate D2E/DX2 analytically ! ! D40 D(5,6,21,22) 69.4815 calculate D2E/DX2 analytically ! ! D41 D(7,6,21,22) -178.5033 calculate D2E/DX2 analytically ! ! D42 D(8,6,21,22) -62.6873 calculate D2E/DX2 analytically ! ! D43 D(6,8,11,12) 59.3205 calculate D2E/DX2 analytically ! ! D44 D(6,8,11,13) -60.4239 calculate D2E/DX2 analytically ! ! D45 D(6,8,11,14) 179.6361 calculate D2E/DX2 analytically ! ! D46 D(9,8,11,12) 179.5675 calculate D2E/DX2 analytically ! ! D47 D(9,8,11,13) 59.8231 calculate D2E/DX2 analytically ! ! D48 D(9,8,11,14) -60.1169 calculate D2E/DX2 analytically ! ! D49 D(10,8,11,12) -63.0971 calculate D2E/DX2 analytically ! ! D50 D(10,8,11,13) 177.1585 calculate D2E/DX2 analytically ! ! D51 D(10,8,11,14) 57.2184 calculate D2E/DX2 analytically ! ! D52 D(6,21,22,23) 110.6506 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 -1.352360 1.097414 -1.918432 2 6 0 -1.495928 1.297277 -0.857153 3 1 0 -1.025942 2.249147 -0.620506 4 1 0 -2.561820 1.365135 -0.647854 5 6 0 -0.885536 0.199773 -0.007333 6 6 0 0.555672 -0.130512 -0.460766 7 1 0 0.458934 -0.592864 -1.448194 8 6 0 1.319629 -1.076724 0.451980 9 1 0 0.673544 -1.929746 0.664217 10 1 0 1.508661 -0.583386 1.405748 11 6 0 2.627507 -1.555690 -0.163742 12 1 0 3.290309 -0.720885 -0.393260 13 1 0 2.447856 -2.095336 -1.094585 14 1 0 3.153632 -2.225398 0.515199 15 6 0 -1.059754 0.462803 1.476237 16 1 0 -0.478016 1.336988 1.757776 17 1 0 -0.729164 -0.385555 2.072754 18 1 0 -2.109666 0.647315 1.692919 19 8 0 -1.571106 -1.074224 -0.342294 20 8 0 -2.825939 -1.086387 -0.017152 21 8 0 1.294585 1.036795 -0.792241 22 8 0 1.566278 1.787537 0.391314 23 1 0 2.517137 1.669133 0.477254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089435 0.000000 3 H 1.765686 1.087633 0.000000 4 H 1.774497 1.088364 1.772327 0.000000 5 C 2.162402 1.516340 2.143741 2.139688 0.000000 6 C 2.696882 2.530764 2.861782 3.462762 1.546535 7 H 2.521696 2.782706 3.311639 3.687718 2.124137 8 C 4.181537 3.908590 4.208722 4.715714 2.589047 9 H 4.465205 4.175506 4.690619 4.800558 2.723336 10 H 4.696882 4.205375 4.307339 4.958109 2.888307 11 C 5.094825 5.061913 5.294630 5.974505 3.930342 12 H 5.214090 5.215002 5.244307 6.218016 4.293511 13 H 5.031304 5.207651 5.582702 6.105022 4.190602 14 H 6.104719 5.992579 6.227376 6.849162 4.740187 15 C 3.465852 2.516209 2.754723 2.753574 1.516745 16 H 3.786341 2.806346 2.605472 3.182780 2.138911 17 H 4.303154 3.464709 3.779336 3.718232 2.166523 18 H 3.717251 2.702220 3.015337 2.489765 2.142345 19 O 2.692224 2.427910 3.379260 2.650539 1.485016 20 O 3.248890 2.855938 3.837943 2.545094 2.327975 21 O 2.877203 2.803396 2.623764 3.873050 2.463659 22 O 3.785451 3.343073 2.820722 4.277790 2.948102 23 H 4.586848 4.245422 3.754318 5.210958 3.737917 6 7 8 9 10 6 C 0.000000 7 H 1.094597 0.000000 8 C 1.520543 2.141396 0.000000 9 H 2.125259 2.509101 1.090926 0.000000 10 H 2.144099 3.040889 1.090316 1.749279 0.000000 11 C 2.532165 2.698066 1.522848 2.154857 2.158817 12 H 2.798453 3.024229 2.173621 3.070352 2.535666 13 H 2.800468 2.517592 2.168485 2.503795 3.069160 14 H 3.477133 3.712341 2.164952 2.502090 2.489018 15 C 2.591063 3.460224 3.013422 3.063983 2.774210 16 H 2.853769 3.857519 3.280646 3.632288 2.785435 17 H 2.852117 3.721777 2.702254 2.517159 2.343479 18 H 3.513887 4.242917 4.033894 3.930105 3.832673 19 O 2.329766 2.361310 2.997870 2.604502 3.575128 20 O 3.542003 3.616882 4.172040 3.663591 4.589817 21 O 1.420730 1.945347 2.452687 3.362637 2.738973 22 O 2.329437 3.205668 2.875501 3.832707 2.579472 23 H 2.822401 3.613887 2.995729 4.047928 2.636848 11 12 13 14 15 11 C 0.000000 12 H 1.090360 0.000000 13 H 1.090854 1.758039 0.000000 14 H 1.089163 1.762821 1.762509 0.000000 15 C 4.512177 4.880490 5.045447 5.089464 0.000000 16 H 4.658765 4.802299 5.336435 5.236741 1.087144 17 H 4.199806 4.727561 4.800921 4.570241 1.088500 18 H 5.544477 5.948432 6.005274 6.110794 1.087800 19 O 4.229898 4.874505 4.214340 4.937979 2.435362 20 O 5.475565 6.138692 5.476473 6.110321 2.783813 21 O 2.982058 2.689152 3.351372 3.975847 3.319393 22 O 3.551262 3.143250 4.249915 4.317254 3.134968 23 H 3.289763 2.658529 4.080037 3.946383 3.904785 16 17 18 19 20 16 H 0.000000 17 H 1.769022 0.000000 18 H 1.772607 1.765469 0.000000 19 O 3.379213 2.648695 2.719529 0.000000 20 O 3.812592 3.042259 2.538329 1.296330 0.000000 21 O 3.120067 3.785080 4.232805 3.587622 4.699722 22 O 2.499871 3.580311 4.062862 4.309412 5.264775 23 H 3.274294 4.160028 4.891754 4.991131 6.032064 21 22 23 21 O 0.000000 22 O 1.427666 0.000000 23 H 1.872459 0.962048 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 -1.337837 1.161589 -1.874836 2 6 0 -1.486801 1.325187 -0.808105 3 1 0 -1.016003 2.267217 -0.536307 4 1 0 -2.553675 1.388385 -0.602381 5 6 0 -0.883545 0.197637 0.006759 6 6 0 0.559398 -0.120344 -0.449942 7 1 0 0.467067 -0.548234 -1.453200 8 6 0 1.316206 -1.099227 0.433846 9 1 0 0.667062 -1.957479 0.613106 10 1 0 1.501084 -0.639437 1.405033 11 6 0 2.626383 -1.559898 -0.190882 12 1 0 3.292299 -0.719300 -0.387947 13 1 0 2.450657 -2.066781 -1.140698 14 1 0 3.147268 -2.253827 0.467464 15 6 0 -1.065341 0.409917 1.497532 16 1 0 -0.483215 1.272494 1.812127 17 1 0 -0.739933 -0.459249 2.066297 18 1 0 -2.116016 0.589407 1.714733 19 8 0 -1.570099 -1.062427 -0.375544 20 8 0 -2.826728 -1.082730 -0.057826 21 8 0 1.302725 1.055881 -0.737052 22 8 0 1.569572 1.764821 0.473084 23 1 0 2.519676 1.641233 0.560058 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8474612 0.9737460 0.7881577 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 614.4403748445 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 = 614.4239054002 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.24D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p47.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.181551741 A.U. after 2 cycles NFock= 2 Conv=0.41D-09 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 759 NBasis= 759 NAE= 41 NBE= 40 NFC= 0 NFV= 0 NROrb= 759 NOA= 41 NOB= 40 NVA= 718 NVB= 719 **** Warning!!: The largest alpha MO coefficient is 0.12910038D+03 **** Warning!!: The largest beta MO coefficient is 0.13014573D+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= 7.33D+01 1.19D+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= 9.73D+00 4.10D-01. 69 vectors produced by pass 2 Test12= 8.08D-14 1.39D-09 XBig12= 7.52D-01 1.42D-01. 69 vectors produced by pass 3 Test12= 8.08D-14 1.39D-09 XBig12= 2.04D-02 2.23D-02. 69 vectors produced by pass 4 Test12= 8.08D-14 1.39D-09 XBig12= 2.91D-04 2.12D-03. 69 vectors produced by pass 5 Test12= 8.08D-14 1.39D-09 XBig12= 2.83D-06 1.50D-04. 69 vectors produced by pass 6 Test12= 8.08D-14 1.39D-09 XBig12= 2.96D-08 1.45D-05. 45 vectors produced by pass 7 Test12= 8.08D-14 1.39D-09 XBig12= 2.92D-10 1.37D-06. 5 vectors produced by pass 8 Test12= 8.08D-14 1.39D-09 XBig12= 2.64D-12 1.09D-07. 3 vectors produced by pass 9 Test12= 8.08D-14 1.39D-09 XBig12= 3.15D-14 9.65D-09. 2 vectors produced by pass 10 Test12= 8.08D-14 1.39D-09 XBig12= 1.67D-15 2.47D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 538 with 72 vectors. Isotropic polarizability for W= 0.000000 93.57 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 -- -19.36883 -19.32637 -19.32260 -19.31907 -10.36364 Alpha occ. eigenvalues -- -10.35550 -10.29444 -10.28472 -10.28068 -10.28015 Alpha occ. eigenvalues -- -1.30532 -1.24911 -1.03941 -0.98807 -0.89113 Alpha occ. eigenvalues -- -0.87328 -0.80317 -0.78640 -0.71078 -0.67869 Alpha occ. eigenvalues -- -0.64016 -0.60934 -0.59901 -0.58215 -0.57338 Alpha occ. eigenvalues -- -0.56762 -0.53677 -0.52004 -0.50840 -0.49503 Alpha occ. eigenvalues -- -0.48177 -0.47676 -0.46678 -0.45245 -0.44290 Alpha occ. eigenvalues -- -0.43869 -0.42646 -0.39729 -0.36829 -0.36050 Alpha occ. eigenvalues -- -0.36018 Alpha virt. eigenvalues -- 0.02452 0.03609 0.03721 0.03961 0.05106 Alpha virt. eigenvalues -- 0.05335 0.05698 0.05950 0.06500 0.07431 Alpha virt. eigenvalues -- 0.07853 0.07988 0.08823 0.09214 0.10483 Alpha virt. eigenvalues -- 0.10727 0.11088 0.11409 0.11876 0.12299 Alpha virt. eigenvalues -- 0.12599 0.13243 0.13415 0.13736 0.14074 Alpha virt. eigenvalues -- 0.14402 0.15112 0.15403 0.15831 0.16111 Alpha virt. eigenvalues -- 0.16753 0.17623 0.17791 0.18168 0.18398 Alpha virt. eigenvalues -- 0.18675 0.19614 0.19919 0.20482 0.21133 Alpha virt. eigenvalues -- 0.21411 0.21609 0.22606 0.23007 0.23181 Alpha virt. eigenvalues -- 0.23667 0.23954 0.24465 0.24750 0.25471 Alpha virt. eigenvalues -- 0.26062 0.26352 0.26555 0.27149 0.27632 Alpha virt. eigenvalues -- 0.27980 0.28817 0.29060 0.29460 0.29832 Alpha virt. eigenvalues -- 0.30257 0.30665 0.31469 0.31835 0.32390 Alpha virt. eigenvalues -- 0.32574 0.33202 0.33568 0.33709 0.34317 Alpha virt. eigenvalues -- 0.35069 0.35526 0.36445 0.36781 0.37004 Alpha virt. eigenvalues -- 0.37332 0.37877 0.38261 0.38641 0.38729 Alpha virt. eigenvalues -- 0.38893 0.39364 0.39888 0.40425 0.40961 Alpha virt. eigenvalues -- 0.41458 0.41480 0.42194 0.42431 0.42643 Alpha virt. eigenvalues -- 0.43478 0.43640 0.44226 0.44500 0.45046 Alpha virt. eigenvalues -- 0.45465 0.46088 0.46545 0.46748 0.47075 Alpha virt. eigenvalues -- 0.47626 0.47674 0.48382 0.48595 0.49229 Alpha virt. eigenvalues -- 0.49579 0.50359 0.51202 0.51250 0.52168 Alpha virt. eigenvalues -- 0.52256 0.52747 0.53063 0.53543 0.54277 Alpha virt. eigenvalues -- 0.54656 0.55419 0.55735 0.56337 0.56439 Alpha virt. eigenvalues -- 0.56795 0.57843 0.58220 0.58758 0.59089 Alpha virt. eigenvalues -- 0.59668 0.60230 0.60920 0.61494 0.61961 Alpha virt. eigenvalues -- 0.62303 0.63206 0.63439 0.63939 0.64187 Alpha virt. eigenvalues -- 0.65862 0.66204 0.67106 0.67732 0.68347 Alpha virt. eigenvalues -- 0.68905 0.69520 0.69788 0.71048 0.71661 Alpha virt. eigenvalues -- 0.71755 0.73077 0.73688 0.74236 0.74677 Alpha virt. eigenvalues -- 0.75241 0.75872 0.76368 0.77325 0.77759 Alpha virt. eigenvalues -- 0.78121 0.78480 0.79223 0.80006 0.80698 Alpha virt. eigenvalues -- 0.81093 0.81600 0.81973 0.83017 0.83434 Alpha virt. eigenvalues -- 0.83757 0.84585 0.84739 0.85052 0.86000 Alpha virt. eigenvalues -- 0.86145 0.86377 0.87683 0.88277 0.88763 Alpha virt. eigenvalues -- 0.88945 0.89354 0.90915 0.91141 0.91468 Alpha virt. eigenvalues -- 0.92492 0.92528 0.93065 0.93619 0.94141 Alpha virt. eigenvalues -- 0.94501 0.94928 0.95844 0.96570 0.97545 Alpha virt. eigenvalues -- 0.98131 0.98411 0.98962 0.99330 0.99372 Alpha virt. eigenvalues -- 0.99979 1.01173 1.01803 1.02408 1.02821 Alpha virt. eigenvalues -- 1.03220 1.04012 1.04208 1.04604 1.05094 Alpha virt. eigenvalues -- 1.06841 1.07377 1.07756 1.08433 1.08654 Alpha virt. eigenvalues -- 1.09091 1.09429 1.10310 1.11383 1.11737 Alpha virt. eigenvalues -- 1.12484 1.12712 1.13949 1.14508 1.14683 Alpha virt. eigenvalues -- 1.15279 1.15999 1.16158 1.17005 1.18049 Alpha virt. eigenvalues -- 1.18387 1.19167 1.19422 1.19841 1.21417 Alpha virt. eigenvalues -- 1.22009 1.22368 1.23511 1.24534 1.25178 Alpha virt. eigenvalues -- 1.26121 1.26564 1.26887 1.28076 1.28963 Alpha virt. eigenvalues -- 1.29390 1.30645 1.31422 1.31788 1.32181 Alpha virt. eigenvalues -- 1.32757 1.33331 1.33629 1.33928 1.35762 Alpha virt. eigenvalues -- 1.36607 1.36878 1.38494 1.39048 1.39144 Alpha virt. eigenvalues -- 1.40175 1.40324 1.41463 1.41661 1.42496 Alpha virt. eigenvalues -- 1.42840 1.43387 1.44651 1.44860 1.45846 Alpha virt. eigenvalues -- 1.46629 1.47147 1.48451 1.49499 1.50142 Alpha virt. eigenvalues -- 1.50742 1.51341 1.51655 1.53193 1.53445 Alpha virt. eigenvalues -- 1.54246 1.54504 1.55230 1.55357 1.56281 Alpha virt. eigenvalues -- 1.56757 1.56862 1.57994 1.59058 1.59584 Alpha virt. eigenvalues -- 1.60086 1.60948 1.61204 1.61943 1.62614 Alpha virt. eigenvalues -- 1.63143 1.63530 1.64469 1.64758 1.65488 Alpha virt. eigenvalues -- 1.65734 1.67140 1.68144 1.68164 1.69180 Alpha virt. eigenvalues -- 1.69633 1.70481 1.71118 1.71652 1.72380 Alpha virt. eigenvalues -- 1.73212 1.73382 1.74519 1.74967 1.76071 Alpha virt. eigenvalues -- 1.76142 1.78103 1.78537 1.79529 1.80453 Alpha virt. eigenvalues -- 1.80966 1.81538 1.81993 1.82964 1.83630 Alpha virt. eigenvalues -- 1.84344 1.84813 1.85304 1.87129 1.87130 Alpha virt. eigenvalues -- 1.87840 1.88459 1.89148 1.89735 1.91224 Alpha virt. eigenvalues -- 1.92711 1.93131 1.93760 1.94051 1.95096 Alpha virt. eigenvalues -- 1.95402 1.95644 1.96732 1.97827 1.98338 Alpha virt. eigenvalues -- 1.99436 2.00875 2.01012 2.02313 2.03828 Alpha virt. eigenvalues -- 2.04789 2.05611 2.06508 2.07263 2.07685 Alpha virt. eigenvalues -- 2.09679 2.10419 2.10698 2.11445 2.12360 Alpha virt. eigenvalues -- 2.12521 2.13959 2.14219 2.15826 2.16719 Alpha virt. eigenvalues -- 2.17685 2.18037 2.18474 2.20018 2.21022 Alpha virt. eigenvalues -- 2.22172 2.22280 2.23404 2.24122 2.24949 Alpha virt. eigenvalues -- 2.25961 2.26465 2.27801 2.27962 2.28285 Alpha virt. eigenvalues -- 2.30362 2.32500 2.32846 2.33082 2.34259 Alpha virt. eigenvalues -- 2.35140 2.35704 2.36626 2.37992 2.38308 Alpha virt. eigenvalues -- 2.40797 2.42609 2.42995 2.43557 2.44721 Alpha virt. eigenvalues -- 2.45703 2.46293 2.48873 2.49890 2.50532 Alpha virt. eigenvalues -- 2.50929 2.53891 2.55743 2.56708 2.58131 Alpha virt. eigenvalues -- 2.58819 2.59665 2.60600 2.61524 2.63355 Alpha virt. eigenvalues -- 2.65280 2.66454 2.68954 2.72346 2.74292 Alpha virt. eigenvalues -- 2.74846 2.75789 2.76458 2.79840 2.81133 Alpha virt. eigenvalues -- 2.82460 2.83603 2.85885 2.88049 2.89326 Alpha virt. eigenvalues -- 2.91289 2.94120 2.94693 2.98443 2.98618 Alpha virt. eigenvalues -- 3.00393 3.02505 3.04202 3.05189 3.07893 Alpha virt. eigenvalues -- 3.10137 3.12261 3.14109 3.15190 3.16921 Alpha virt. eigenvalues -- 3.18224 3.19674 3.23732 3.25004 3.26588 Alpha virt. eigenvalues -- 3.27681 3.29077 3.31022 3.31313 3.33048 Alpha virt. eigenvalues -- 3.33891 3.35601 3.36203 3.36723 3.38078 Alpha virt. eigenvalues -- 3.39195 3.40963 3.42734 3.43654 3.45111 Alpha virt. eigenvalues -- 3.46004 3.47212 3.47434 3.49262 3.50566 Alpha virt. eigenvalues -- 3.52994 3.53560 3.53847 3.54066 3.55067 Alpha virt. eigenvalues -- 3.57200 3.57465 3.58720 3.60390 3.61762 Alpha virt. eigenvalues -- 3.62972 3.64052 3.64365 3.64993 3.66031 Alpha virt. eigenvalues -- 3.68512 3.68906 3.69733 3.70002 3.71303 Alpha virt. eigenvalues -- 3.71654 3.73484 3.74014 3.75643 3.75930 Alpha virt. eigenvalues -- 3.76873 3.78581 3.79282 3.80240 3.81053 Alpha virt. eigenvalues -- 3.82468 3.82646 3.83523 3.85196 3.87252 Alpha virt. eigenvalues -- 3.87909 3.88845 3.89580 3.91366 3.92269 Alpha virt. eigenvalues -- 3.93607 3.94196 3.94674 3.96556 3.98138 Alpha virt. eigenvalues -- 3.98604 4.00114 4.01298 4.02366 4.03431 Alpha virt. eigenvalues -- 4.05380 4.05910 4.06694 4.07386 4.07961 Alpha virt. eigenvalues -- 4.09560 4.10723 4.12294 4.13666 4.14534 Alpha virt. eigenvalues -- 4.16136 4.17440 4.17844 4.18739 4.19972 Alpha virt. eigenvalues -- 4.21883 4.23865 4.24263 4.25927 4.27028 Alpha virt. eigenvalues -- 4.28036 4.30236 4.30746 4.32297 4.33295 Alpha virt. eigenvalues -- 4.35870 4.37444 4.37722 4.38170 4.39392 Alpha virt. eigenvalues -- 4.40392 4.42103 4.44486 4.45371 4.47778 Alpha virt. eigenvalues -- 4.48979 4.50753 4.50881 4.52501 4.53702 Alpha virt. eigenvalues -- 4.55474 4.56167 4.56210 4.59342 4.60242 Alpha virt. eigenvalues -- 4.61006 4.62345 4.63283 4.64526 4.65278 Alpha virt. eigenvalues -- 4.66037 4.66454 4.67646 4.68820 4.70459 Alpha virt. eigenvalues -- 4.71803 4.72109 4.75049 4.75482 4.75863 Alpha virt. eigenvalues -- 4.78943 4.80068 4.82090 4.82466 4.84888 Alpha virt. eigenvalues -- 4.85622 4.89354 4.90352 4.90929 4.92614 Alpha virt. eigenvalues -- 4.94463 4.95409 4.96949 4.98379 5.00225 Alpha virt. eigenvalues -- 5.02987 5.03769 5.04262 5.06340 5.06577 Alpha virt. eigenvalues -- 5.07876 5.09779 5.10753 5.12716 5.14002 Alpha virt. eigenvalues -- 5.14668 5.16302 5.18319 5.18859 5.20118 Alpha virt. eigenvalues -- 5.21134 5.22089 5.23569 5.24559 5.26074 Alpha virt. eigenvalues -- 5.26761 5.28787 5.30022 5.30221 5.33005 Alpha virt. eigenvalues -- 5.34027 5.36378 5.37367 5.38273 5.40373 Alpha virt. eigenvalues -- 5.44865 5.45546 5.46214 5.48359 5.50600 Alpha virt. eigenvalues -- 5.52497 5.53928 5.56312 5.58345 5.60288 Alpha virt. eigenvalues -- 5.61174 5.62381 5.64884 5.65568 5.71930 Alpha virt. eigenvalues -- 5.74568 5.76035 5.79066 5.80433 5.82366 Alpha virt. eigenvalues -- 5.86992 5.88762 5.89777 5.94325 5.95150 Alpha virt. eigenvalues -- 5.97386 5.98882 6.01498 6.02647 6.04617 Alpha virt. eigenvalues -- 6.05504 6.07191 6.08333 6.11493 6.12742 Alpha virt. eigenvalues -- 6.16029 6.25717 6.26577 6.28630 6.30417 Alpha virt. eigenvalues -- 6.31677 6.37066 6.37534 6.40582 6.46883 Alpha virt. eigenvalues -- 6.49257 6.51945 6.52389 6.54406 6.58062 Alpha virt. eigenvalues -- 6.60128 6.62654 6.63286 6.65948 6.66377 Alpha virt. eigenvalues -- 6.68064 6.71872 6.72439 6.73966 6.77314 Alpha virt. eigenvalues -- 6.78688 6.82136 6.83741 6.85117 6.85713 Alpha virt. eigenvalues -- 6.91902 6.94389 6.94656 7.01887 7.02839 Alpha virt. eigenvalues -- 7.03730 7.05406 7.09024 7.12350 7.15096 Alpha virt. eigenvalues -- 7.17433 7.21313 7.23857 7.28919 7.31186 Alpha virt. eigenvalues -- 7.36417 7.37552 7.47229 7.53415 7.56120 Alpha virt. eigenvalues -- 7.67214 7.76170 7.88627 7.91498 8.02951 Alpha virt. eigenvalues -- 8.25116 8.40067 8.44348 13.82592 15.64156 Alpha virt. eigenvalues -- 15.86501 16.00506 17.51072 17.82610 18.10591 Alpha virt. eigenvalues -- 18.30488 18.90570 19.95799 Beta occ. eigenvalues -- -19.35981 -19.32640 -19.32259 -19.30229 -10.36397 Beta occ. eigenvalues -- -10.35550 -10.29442 -10.28472 -10.28052 -10.27993 Beta occ. eigenvalues -- -1.27668 -1.24908 -1.03830 -0.96566 -0.88781 Beta occ. eigenvalues -- -0.85865 -0.80189 -0.78462 -0.70917 -0.67242 Beta occ. eigenvalues -- -0.63597 -0.60554 -0.58092 -0.56982 -0.56524 Beta occ. eigenvalues -- -0.54754 -0.52930 -0.51740 -0.49799 -0.49088 Beta occ. eigenvalues -- -0.47867 -0.46826 -0.46157 -0.44727 -0.44191 Beta occ. eigenvalues -- -0.43614 -0.41994 -0.39678 -0.36671 -0.34295 Beta virt. eigenvalues -- -0.02734 0.02453 0.03622 0.03741 0.03987 Beta virt. eigenvalues -- 0.05126 0.05347 0.05722 0.05966 0.06559 Beta virt. eigenvalues -- 0.07452 0.07864 0.07994 0.08875 0.09244 Beta virt. eigenvalues -- 0.10485 0.10776 0.11123 0.11457 0.11919 Beta virt. eigenvalues -- 0.12321 0.12610 0.13259 0.13491 0.13818 Beta virt. eigenvalues -- 0.14193 0.14483 0.15181 0.15427 0.15848 Beta virt. eigenvalues -- 0.16130 0.16908 0.17748 0.17870 0.18195 Beta virt. eigenvalues -- 0.18418 0.18769 0.19638 0.20015 0.20558 Beta virt. eigenvalues -- 0.21130 0.21603 0.21660 0.22779 0.23120 Beta virt. eigenvalues -- 0.23291 0.23674 0.23993 0.24749 0.24801 Beta virt. eigenvalues -- 0.25539 0.26250 0.26391 0.26756 0.27240 Beta virt. eigenvalues -- 0.27700 0.28052 0.28878 0.29252 0.29531 Beta virt. eigenvalues -- 0.30021 0.30382 0.30830 0.31558 0.31897 Beta virt. eigenvalues -- 0.32432 0.32724 0.33240 0.33677 0.33773 Beta virt. eigenvalues -- 0.34393 0.35105 0.35588 0.36470 0.36799 Beta virt. eigenvalues -- 0.37082 0.37344 0.37890 0.38276 0.38657 Beta virt. eigenvalues -- 0.38742 0.38896 0.39388 0.39925 0.40459 Beta virt. eigenvalues -- 0.40978 0.41492 0.41542 0.42209 0.42438 Beta virt. eigenvalues -- 0.42675 0.43521 0.43706 0.44295 0.44548 Beta virt. eigenvalues -- 0.45058 0.45494 0.46115 0.46562 0.46770 Beta virt. eigenvalues -- 0.47104 0.47637 0.47720 0.48400 0.48623 Beta virt. eigenvalues -- 0.49253 0.49632 0.50374 0.51222 0.51292 Beta virt. eigenvalues -- 0.52182 0.52272 0.52791 0.53066 0.53547 Beta virt. eigenvalues -- 0.54302 0.54701 0.55448 0.55753 0.56372 Beta virt. eigenvalues -- 0.56464 0.56821 0.57881 0.58248 0.58769 Beta virt. eigenvalues -- 0.59134 0.59688 0.60252 0.60955 0.61524 Beta virt. eigenvalues -- 0.62024 0.62325 0.63238 0.63510 0.63958 Beta virt. eigenvalues -- 0.64200 0.65903 0.66257 0.67190 0.67745 Beta virt. eigenvalues -- 0.68379 0.68930 0.69587 0.70086 0.71084 Beta virt. eigenvalues -- 0.71727 0.71951 0.73094 0.73705 0.74253 Beta virt. eigenvalues -- 0.74697 0.75273 0.75969 0.76465 0.77411 Beta virt. eigenvalues -- 0.77839 0.78198 0.78534 0.79298 0.80047 Beta virt. eigenvalues -- 0.80789 0.81119 0.82009 0.82033 0.83157 Beta virt. eigenvalues -- 0.83545 0.83800 0.84675 0.84794 0.85080 Beta virt. eigenvalues -- 0.86054 0.86194 0.86391 0.87722 0.88386 Beta virt. eigenvalues -- 0.88865 0.88989 0.89468 0.90968 0.91169 Beta virt. eigenvalues -- 0.91557 0.92535 0.92585 0.93176 0.93705 Beta virt. eigenvalues -- 0.94225 0.94569 0.94964 0.95944 0.96607 Beta virt. eigenvalues -- 0.97577 0.98197 0.98480 0.99014 0.99422 Beta virt. eigenvalues -- 0.99460 1.00045 1.01273 1.01829 1.02501 Beta virt. eigenvalues -- 1.02846 1.03250 1.04052 1.04274 1.04711 Beta virt. eigenvalues -- 1.05168 1.06981 1.07434 1.07880 1.08522 Beta virt. eigenvalues -- 1.08740 1.09115 1.09478 1.10408 1.11419 Beta virt. eigenvalues -- 1.11790 1.12517 1.12773 1.14015 1.14550 Beta virt. eigenvalues -- 1.14709 1.15306 1.16025 1.16180 1.17033 Beta virt. eigenvalues -- 1.18075 1.18420 1.19209 1.19454 1.19889 Beta virt. eigenvalues -- 1.21463 1.22064 1.22405 1.23524 1.24543 Beta virt. eigenvalues -- 1.25184 1.26174 1.26616 1.26924 1.28103 Beta virt. eigenvalues -- 1.29016 1.29436 1.30712 1.31461 1.31824 Beta virt. eigenvalues -- 1.32213 1.32778 1.33379 1.33656 1.34006 Beta virt. eigenvalues -- 1.35819 1.36652 1.36942 1.38511 1.39089 Beta virt. eigenvalues -- 1.39192 1.40326 1.40522 1.41518 1.41747 Beta virt. eigenvalues -- 1.42731 1.43016 1.43443 1.44691 1.44970 Beta virt. eigenvalues -- 1.45907 1.46731 1.47176 1.48527 1.49562 Beta virt. eigenvalues -- 1.50305 1.50828 1.51375 1.51776 1.53216 Beta virt. eigenvalues -- 1.53463 1.54369 1.54590 1.55284 1.55452 Beta virt. eigenvalues -- 1.56397 1.56881 1.56904 1.58047 1.59133 Beta virt. eigenvalues -- 1.59654 1.60133 1.61004 1.61233 1.61984 Beta virt. eigenvalues -- 1.62660 1.63258 1.63589 1.64579 1.64792 Beta virt. eigenvalues -- 1.65516 1.65907 1.67208 1.68180 1.68303 Beta virt. eigenvalues -- 1.69211 1.69790 1.70509 1.71201 1.71781 Beta virt. eigenvalues -- 1.72413 1.73238 1.73421 1.74690 1.75008 Beta virt. eigenvalues -- 1.76152 1.76259 1.78146 1.78707 1.79558 Beta virt. eigenvalues -- 1.80533 1.81022 1.81607 1.82029 1.83016 Beta virt. eigenvalues -- 1.83715 1.84394 1.84874 1.85361 1.87177 Beta virt. eigenvalues -- 1.87224 1.87943 1.88491 1.89235 1.89859 Beta virt. eigenvalues -- 1.91391 1.92820 1.93254 1.93853 1.94127 Beta virt. eigenvalues -- 1.95182 1.95457 1.95851 1.96920 1.97958 Beta virt. eigenvalues -- 1.98463 1.99794 2.00915 2.01143 2.02396 Beta virt. eigenvalues -- 2.03960 2.04905 2.05719 2.06622 2.07347 Beta virt. eigenvalues -- 2.07803 2.09994 2.10498 2.10869 2.11655 Beta virt. eigenvalues -- 2.12476 2.12780 2.14106 2.14807 2.15995 Beta virt. eigenvalues -- 2.16846 2.17762 2.18216 2.18909 2.20289 Beta virt. eigenvalues -- 2.21770 2.22312 2.22635 2.23820 2.24545 Beta virt. eigenvalues -- 2.25240 2.26234 2.26691 2.28011 2.28309 Beta virt. eigenvalues -- 2.28499 2.30499 2.32786 2.32935 2.33465 Beta virt. eigenvalues -- 2.34415 2.35481 2.35934 2.37223 2.38194 Beta virt. eigenvalues -- 2.38719 2.40990 2.42697 2.43180 2.43832 Beta virt. eigenvalues -- 2.44907 2.45789 2.46421 2.49044 2.50070 Beta virt. eigenvalues -- 2.50769 2.51093 2.54079 2.56057 2.56844 Beta virt. eigenvalues -- 2.58357 2.59079 2.59829 2.60812 2.61812 Beta virt. eigenvalues -- 2.63576 2.65676 2.66830 2.69255 2.72567 Beta virt. eigenvalues -- 2.74563 2.75052 2.76055 2.76676 2.80016 Beta virt. eigenvalues -- 2.81307 2.82610 2.83901 2.86115 2.88136 Beta virt. eigenvalues -- 2.89421 2.91467 2.94255 2.94785 2.98676 Beta virt. eigenvalues -- 2.98841 3.00811 3.02613 3.04492 3.05384 Beta virt. eigenvalues -- 3.08203 3.10367 3.12448 3.14181 3.15343 Beta virt. eigenvalues -- 3.17031 3.18508 3.19989 3.23886 3.25248 Beta virt. eigenvalues -- 3.26647 3.27882 3.29177 3.31076 3.31653 Beta virt. eigenvalues -- 3.33269 3.33952 3.35862 3.36407 3.36945 Beta virt. eigenvalues -- 3.38300 3.39271 3.41083 3.42854 3.43919 Beta virt. eigenvalues -- 3.45316 3.46051 3.47440 3.47513 3.49364 Beta virt. eigenvalues -- 3.50761 3.53085 3.53619 3.53879 3.54164 Beta virt. eigenvalues -- 3.55190 3.57259 3.57552 3.58771 3.60439 Beta virt. eigenvalues -- 3.61818 3.63088 3.64114 3.64410 3.65063 Beta virt. eigenvalues -- 3.66101 3.68592 3.68928 3.69795 3.70032 Beta virt. eigenvalues -- 3.71375 3.71686 3.73548 3.74046 3.75678 Beta virt. eigenvalues -- 3.75986 3.76941 3.78641 3.79309 3.80325 Beta virt. eigenvalues -- 3.81096 3.82569 3.82697 3.83582 3.85255 Beta virt. eigenvalues -- 3.87327 3.87970 3.88911 3.89599 3.91408 Beta virt. eigenvalues -- 3.92382 3.93661 3.94272 3.94860 3.96588 Beta virt. eigenvalues -- 3.98212 3.98626 4.00205 4.01326 4.02504 Beta virt. eigenvalues -- 4.03458 4.05434 4.05963 4.06774 4.07437 Beta virt. eigenvalues -- 4.08017 4.09669 4.10773 4.12356 4.13741 Beta virt. eigenvalues -- 4.14584 4.16217 4.17528 4.17896 4.18872 Beta virt. eigenvalues -- 4.20041 4.21960 4.23914 4.24370 4.26023 Beta virt. eigenvalues -- 4.27128 4.28084 4.30338 4.30854 4.32357 Beta virt. eigenvalues -- 4.33422 4.35996 4.37555 4.37813 4.38492 Beta virt. eigenvalues -- 4.39538 4.40486 4.42202 4.44804 4.45506 Beta virt. eigenvalues -- 4.47809 4.49143 4.50925 4.51398 4.52549 Beta virt. eigenvalues -- 4.53783 4.55741 4.56286 4.56433 4.59412 Beta virt. eigenvalues -- 4.60395 4.61219 4.62511 4.63356 4.64636 Beta virt. eigenvalues -- 4.65559 4.66103 4.66543 4.67828 4.68949 Beta virt. eigenvalues -- 4.70487 4.71883 4.72556 4.75163 4.75597 Beta virt. eigenvalues -- 4.77707 4.79101 4.80830 4.82212 4.82768 Beta virt. eigenvalues -- 4.85101 4.85795 4.89463 4.90703 4.91075 Beta virt. eigenvalues -- 4.92751 4.94764 4.95474 4.97007 4.98625 Beta virt. eigenvalues -- 5.00559 5.03109 5.03889 5.04355 5.06397 Beta virt. eigenvalues -- 5.06803 5.07897 5.09837 5.10810 5.12770 Beta virt. eigenvalues -- 5.14087 5.14721 5.16320 5.18389 5.18965 Beta virt. eigenvalues -- 5.20141 5.21204 5.22131 5.23634 5.24581 Beta virt. eigenvalues -- 5.26184 5.26819 5.28864 5.30093 5.30308 Beta virt. eigenvalues -- 5.33063 5.34112 5.36419 5.37417 5.38335 Beta virt. eigenvalues -- 5.40445 5.44882 5.45560 5.46232 5.48400 Beta virt. eigenvalues -- 5.50653 5.52557 5.53977 5.56366 5.58450 Beta virt. eigenvalues -- 5.60342 5.61193 5.62468 5.64938 5.65606 Beta virt. eigenvalues -- 5.72006 5.74606 5.76210 5.79197 5.80568 Beta virt. eigenvalues -- 5.83125 5.87395 5.88904 5.89846 5.94468 Beta virt. eigenvalues -- 5.95342 5.97592 5.99045 6.01580 6.03173 Beta virt. eigenvalues -- 6.04840 6.05904 6.07986 6.09112 6.12421 Beta virt. eigenvalues -- 6.13039 6.16405 6.26176 6.28333 6.30400 Beta virt. eigenvalues -- 6.32631 6.33885 6.37730 6.39059 6.40997 Beta virt. eigenvalues -- 6.47080 6.50350 6.52140 6.54198 6.55294 Beta virt. eigenvalues -- 6.58121 6.60622 6.63017 6.64451 6.66675 Beta virt. eigenvalues -- 6.67622 6.69604 6.72494 6.73091 6.74645 Beta virt. eigenvalues -- 6.77582 6.79140 6.83576 6.85330 6.88428 Beta virt. eigenvalues -- 6.89674 6.92542 6.94431 6.95941 7.02275 Beta virt. eigenvalues -- 7.03613 7.05453 7.07181 7.10833 7.12683 Beta virt. eigenvalues -- 7.15178 7.17794 7.23186 7.27048 7.29851 Beta virt. eigenvalues -- 7.31637 7.38169 7.39244 7.48339 7.55900 Beta virt. eigenvalues -- 7.56586 7.67314 7.76196 7.89654 7.91573 Beta virt. eigenvalues -- 8.04201 8.25134 8.40073 8.45345 13.85364 Beta virt. eigenvalues -- 15.64191 15.87241 16.01081 17.51074 17.82646 Beta virt. eigenvalues -- 18.10620 18.30500 18.90581 19.95831 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.433233 0.490218 -0.014154 -0.010959 -0.097892 -0.028013 2 C 0.490218 7.488217 0.368335 0.550051 -0.787368 -0.224765 3 H -0.014154 0.368335 0.371535 0.002149 0.030975 -0.024729 4 H -0.010959 0.550051 0.002149 0.406741 -0.098759 -0.022555 5 C -0.097892 -0.787368 0.030975 -0.098759 8.392029 -0.839828 6 C -0.028013 -0.224765 -0.024729 -0.022555 -0.839828 7.378125 7 H -0.056304 -0.225874 0.000365 -0.013248 -0.369223 -0.027184 8 C 0.002298 0.030835 0.002087 0.008808 0.079986 -0.233664 9 H 0.000368 -0.000318 0.000262 0.000327 0.074562 -0.137681 10 H -0.002064 0.000897 0.000917 0.001591 -0.026194 -0.100781 11 C 0.000064 0.000824 0.000451 0.000393 -0.005006 0.105007 12 H 0.000455 0.001842 0.000102 -0.000039 -0.001083 -0.023743 13 H 0.000085 0.001314 -0.000078 0.000073 -0.001191 0.019357 14 H -0.000033 0.000527 0.000044 0.000042 0.003149 0.007010 15 C 0.008748 -0.198172 -0.021407 -0.079671 -1.084728 -0.139993 16 H -0.000965 -0.035606 -0.006623 -0.002749 -0.002944 0.004835 17 H 0.001855 0.021120 0.001906 -0.005557 -0.135318 -0.091807 18 H -0.000011 -0.084328 -0.002946 -0.019813 -0.167843 0.051244 19 O 0.031842 0.089285 0.001220 -0.003437 -0.519210 0.062127 20 O 0.005428 0.071158 -0.004434 0.014060 -0.351000 0.023403 21 O 0.017796 -0.033653 -0.001932 -0.005480 0.171190 -0.589073 22 O -0.000192 0.028686 -0.001047 0.001371 -0.034634 -0.158317 23 H -0.000264 -0.001904 0.000799 -0.000260 -0.005909 0.008710 7 8 9 10 11 12 1 H -0.056304 0.002298 0.000368 -0.002064 0.000064 0.000455 2 C -0.225874 0.030835 -0.000318 0.000897 0.000824 0.001842 3 H 0.000365 0.002087 0.000262 0.000917 0.000451 0.000102 4 H -0.013248 0.008808 0.000327 0.001591 0.000393 -0.000039 5 C -0.369223 0.079986 0.074562 -0.026194 -0.005006 -0.001083 6 C -0.027184 -0.233664 -0.137681 -0.100781 0.105007 -0.023743 7 H 1.245058 -0.150363 0.007724 0.049944 -0.124138 -0.026601 8 C -0.150363 6.279414 0.330789 0.434504 -0.173173 -0.011646 9 H 0.007724 0.330789 0.554522 -0.024420 -0.158769 0.001679 10 H 0.049944 0.434504 -0.024420 0.666221 -0.088718 -0.019066 11 C -0.124138 -0.173173 -0.158769 -0.088718 6.410225 0.398401 12 H -0.026601 -0.011646 0.001679 -0.019066 0.398401 0.363810 13 H -0.034917 -0.012286 -0.024243 -0.012709 0.461459 0.013939 14 H 0.003667 -0.039072 -0.017441 0.002147 0.428766 -0.011529 15 C 0.107766 -0.046198 -0.035195 -0.058515 -0.021091 0.000781 16 H 0.003432 0.005551 -0.003140 -0.006685 0.000669 0.000146 17 H 0.005354 0.012612 -0.004329 -0.024393 -0.004731 -0.000123 18 H 0.008367 -0.006663 -0.005392 0.002340 -0.000347 0.000116 19 O -0.002227 0.006110 -0.055383 -0.004846 0.007262 0.000576 20 O -0.002286 -0.008244 0.005735 0.000600 -0.000958 -0.000217 21 O 0.117933 -0.014214 0.011681 0.004988 -0.015680 0.008334 22 O -0.027713 0.007519 -0.005609 0.018220 0.002605 0.004494 23 H 0.003449 -0.004261 0.003276 0.005076 -0.006487 0.003766 13 14 15 16 17 18 1 H 0.000085 -0.000033 0.008748 -0.000965 0.001855 -0.000011 2 C 0.001314 0.000527 -0.198172 -0.035606 0.021120 -0.084328 3 H -0.000078 0.000044 -0.021407 -0.006623 0.001906 -0.002946 4 H 0.000073 0.000042 -0.079671 -0.002749 -0.005557 -0.019813 5 C -0.001191 0.003149 -1.084728 -0.002944 -0.135318 -0.167843 6 C 0.019357 0.007010 -0.139993 0.004835 -0.091807 0.051244 7 H -0.034917 0.003667 0.107766 0.003432 0.005354 0.008367 8 C -0.012286 -0.039072 -0.046198 0.005551 0.012612 -0.006663 9 H -0.024243 -0.017441 -0.035195 -0.003140 -0.004329 -0.005392 10 H -0.012709 0.002147 -0.058515 -0.006685 -0.024393 0.002340 11 C 0.461459 0.428766 -0.021091 0.000669 -0.004731 -0.000347 12 H 0.013939 -0.011529 0.000781 0.000146 -0.000123 0.000116 13 H 0.380206 -0.004293 0.000700 0.000357 0.000261 -0.000114 14 H -0.004293 0.367491 0.000869 -0.000149 0.000694 -0.000060 15 C 0.000700 0.000869 7.380267 0.352155 0.502080 0.535006 16 H 0.000357 -0.000149 0.352155 0.379461 -0.032550 0.010473 17 H 0.000261 0.000694 0.502080 -0.032550 0.488455 -0.032060 18 H -0.000114 -0.000060 0.535006 0.010473 -0.032060 0.461360 19 O 0.002776 -0.000048 0.127916 0.006690 0.028188 0.011807 20 O -0.000191 0.000078 0.070842 0.004434 0.010646 0.013356 21 O -0.012321 -0.002238 0.026574 0.003102 0.006523 -0.003388 22 O 0.001809 0.002244 0.021611 0.006124 0.002415 0.000027 23 H -0.001492 -0.000214 0.007757 -0.002822 0.000661 0.000032 19 20 21 22 23 1 H 0.031842 0.005428 0.017796 -0.000192 -0.000264 2 C 0.089285 0.071158 -0.033653 0.028686 -0.001904 3 H 0.001220 -0.004434 -0.001932 -0.001047 0.000799 4 H -0.003437 0.014060 -0.005480 0.001371 -0.000260 5 C -0.519210 -0.351000 0.171190 -0.034634 -0.005909 6 C 0.062127 0.023403 -0.589073 -0.158317 0.008710 7 H -0.002227 -0.002286 0.117933 -0.027713 0.003449 8 C 0.006110 -0.008244 -0.014214 0.007519 -0.004261 9 H -0.055383 0.005735 0.011681 -0.005609 0.003276 10 H -0.004846 0.000600 0.004988 0.018220 0.005076 11 C 0.007262 -0.000958 -0.015680 0.002605 -0.006487 12 H 0.000576 -0.000217 0.008334 0.004494 0.003766 13 H 0.002776 -0.000191 -0.012321 0.001809 -0.001492 14 H -0.000048 0.000078 -0.002238 0.002244 -0.000214 15 C 0.127916 0.070842 0.026574 0.021611 0.007757 16 H 0.006690 0.004434 0.003102 0.006124 -0.002822 17 H 0.028188 0.010646 0.006523 0.002415 0.000661 18 H 0.011807 0.013356 -0.003388 0.000027 0.000032 19 O 8.811063 -0.283615 0.000582 0.006542 -0.001161 20 O -0.283615 8.896292 -0.000862 0.000424 0.000049 21 O 0.000582 -0.000862 9.111357 -0.208625 0.024694 22 O 0.006542 0.000424 -0.208625 8.440907 0.152128 23 H -0.001161 0.000049 0.024694 0.152128 0.708460 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.003714 -0.030806 0.000183 -0.004937 0.018561 0.005604 2 C -0.030806 -0.010018 0.022139 0.003884 0.096695 -0.082746 3 H 0.000183 0.022139 -0.003282 0.004509 -0.010680 -0.002543 4 H -0.004937 0.003884 0.004509 -0.000803 0.000595 -0.010719 5 C 0.018561 0.096695 -0.010680 0.000595 -0.083249 -0.074738 6 C 0.005604 -0.082746 -0.002543 -0.010719 -0.074738 0.118683 7 H 0.003636 0.000902 -0.002233 -0.000851 -0.064556 0.021308 8 C -0.000247 0.000949 -0.000145 0.000503 -0.002867 -0.021564 9 H 0.000023 -0.001060 -0.000017 -0.000045 -0.004159 -0.005824 10 H -0.000030 -0.000350 0.000027 -0.000109 -0.005170 0.002774 11 C -0.000163 0.000006 0.000208 -0.000032 0.004658 0.013246 12 H -0.000024 -0.000263 0.000025 -0.000020 0.000821 0.001379 13 H 0.000042 0.000220 0.000070 -0.000026 0.001472 0.001179 14 H -0.000030 -0.000037 -0.000022 0.000021 0.000099 0.000553 15 C 0.004506 0.042606 -0.006338 0.007538 0.067445 0.013864 16 H 0.000053 -0.010488 -0.000598 -0.001142 -0.006153 0.004848 17 H -0.000098 0.014355 0.000595 0.001449 0.005414 -0.003008 18 H 0.000702 -0.002747 -0.001202 -0.000090 0.006755 0.003942 19 O 0.003300 -0.060054 -0.000250 -0.009554 0.061945 0.020515 20 O -0.005020 0.012904 0.001559 0.006604 -0.021733 0.004325 21 O 0.001103 0.000446 -0.000856 -0.000144 -0.003100 0.002753 22 O -0.000020 0.001620 0.000096 0.000158 0.000817 -0.001257 23 H 0.000022 0.000016 -0.000041 0.000011 0.000129 0.000225 7 8 9 10 11 12 1 H 0.003636 -0.000247 0.000023 -0.000030 -0.000163 -0.000024 2 C 0.000902 0.000949 -0.001060 -0.000350 0.000006 -0.000263 3 H -0.002233 -0.000145 -0.000017 0.000027 0.000208 0.000025 4 H -0.000851 0.000503 -0.000045 -0.000109 -0.000032 -0.000020 5 C -0.064556 -0.002867 -0.004159 -0.005170 0.004658 0.000821 6 C 0.021308 -0.021564 -0.005824 0.002774 0.013246 0.001379 7 H 0.043618 0.013846 0.001152 0.002408 -0.013139 -0.001988 8 C 0.013846 0.036599 0.003785 0.000509 -0.027369 -0.003834 9 H 0.001152 0.003785 0.002001 -0.003550 0.000561 -0.000062 10 H 0.002408 0.000509 -0.003550 0.001348 -0.000488 -0.000894 11 C -0.013139 -0.027369 0.000561 -0.000488 0.017850 0.002903 12 H -0.001988 -0.003834 -0.000062 -0.000894 0.002903 0.000976 13 H -0.004758 -0.008710 -0.000822 -0.000401 0.007624 0.001532 14 H 0.001247 0.004165 0.000854 0.001040 -0.006056 -0.000915 15 C -0.006098 0.002646 0.003768 0.001688 0.000775 0.000348 16 H 0.001963 -0.000896 0.000302 0.000755 -0.000643 -0.000066 17 H -0.002670 0.000199 -0.000258 0.000126 0.000573 0.000125 18 H 0.000141 0.000247 0.000124 0.000042 0.000128 0.000023 19 O 0.008585 0.003255 0.002769 0.000849 0.000285 0.000050 20 O -0.000769 -0.002058 0.000107 0.000241 -0.000330 -0.000038 21 O 0.002276 0.001550 0.000722 0.000049 -0.001258 -0.000060 22 O -0.001196 0.000195 -0.000217 -0.000387 0.000570 0.000149 23 H -0.000039 -0.000250 0.000023 -0.000022 0.000098 0.000012 13 14 15 16 17 18 1 H 0.000042 -0.000030 0.004506 0.000053 -0.000098 0.000702 2 C 0.000220 -0.000037 0.042606 -0.010488 0.014355 -0.002747 3 H 0.000070 -0.000022 -0.006338 -0.000598 0.000595 -0.001202 4 H -0.000026 0.000021 0.007538 -0.001142 0.001449 -0.000090 5 C 0.001472 0.000099 0.067445 -0.006153 0.005414 0.006755 6 C 0.001179 0.000553 0.013864 0.004848 -0.003008 0.003942 7 H -0.004758 0.001247 -0.006098 0.001963 -0.002670 0.000141 8 C -0.008710 0.004165 0.002646 -0.000896 0.000199 0.000247 9 H -0.000822 0.000854 0.003768 0.000302 -0.000258 0.000124 10 H -0.000401 0.001040 0.001688 0.000755 0.000126 0.000042 11 C 0.007624 -0.006056 0.000775 -0.000643 0.000573 0.000128 12 H 0.001532 -0.000915 0.000348 -0.000066 0.000125 0.000023 13 H 0.006032 -0.002966 -0.000259 -0.000087 0.000063 0.000023 14 H -0.002966 0.002262 -0.000051 0.000018 -0.000087 -0.000021 15 C -0.000259 -0.000051 -0.085638 0.012791 -0.018322 -0.007800 16 H -0.000087 0.000018 0.012791 -0.004096 -0.001544 0.004316 17 H 0.000063 -0.000087 -0.018322 -0.001544 0.013090 -0.006877 18 H 0.000023 -0.000021 -0.007800 0.004316 -0.006877 0.000117 19 O 0.000040 -0.000145 -0.032434 -0.001067 0.007300 -0.004471 20 O -0.000103 0.000038 0.001941 0.002006 -0.009872 0.004391 21 O -0.000390 0.000067 -0.002786 0.000336 -0.000924 0.000049 22 O 0.000169 -0.000048 -0.000469 -0.000033 0.000529 -0.000212 23 H -0.000025 0.000015 -0.000213 0.000044 -0.000064 -0.000025 19 20 21 22 23 1 H 0.003300 -0.005020 0.001103 -0.000020 0.000022 2 C -0.060054 0.012904 0.000446 0.001620 0.000016 3 H -0.000250 0.001559 -0.000856 0.000096 -0.000041 4 H -0.009554 0.006604 -0.000144 0.000158 0.000011 5 C 0.061945 -0.021733 -0.003100 0.000817 0.000129 6 C 0.020515 0.004325 0.002753 -0.001257 0.000225 7 H 0.008585 -0.000769 0.002276 -0.001196 -0.000039 8 C 0.003255 -0.002058 0.001550 0.000195 -0.000250 9 H 0.002769 0.000107 0.000722 -0.000217 0.000023 10 H 0.000849 0.000241 0.000049 -0.000387 -0.000022 11 C 0.000285 -0.000330 -0.001258 0.000570 0.000098 12 H 0.000050 -0.000038 -0.000060 0.000149 0.000012 13 H 0.000040 -0.000103 -0.000390 0.000169 -0.000025 14 H -0.000145 0.000038 0.000067 -0.000048 0.000015 15 C -0.032434 0.001941 -0.002786 -0.000469 -0.000213 16 H -0.001067 0.002006 0.000336 -0.000033 0.000044 17 H 0.007300 -0.009872 -0.000924 0.000529 -0.000064 18 H -0.004471 0.004391 0.000049 -0.000212 -0.000025 19 O 0.461291 -0.173545 0.001050 -0.000019 0.000012 20 O -0.173545 0.890989 -0.000586 0.000021 -0.000009 21 O 0.001050 -0.000586 -0.000650 -0.000658 0.000109 22 O -0.000019 0.000021 -0.000658 0.000732 -0.000271 23 H 0.000012 -0.000009 0.000109 -0.000271 0.000239 Mulliken charges and spin densities: 1 2 1 H 0.218460 0.000073 2 C -1.551319 -0.001824 3 H 0.296204 0.001205 4 H 0.276920 -0.003201 5 C 1.776238 -0.011000 6 C 0.982314 0.012800 7 H 0.507020 0.002788 8 C -0.500728 0.000509 9 H 0.480992 0.000175 10 H 0.180947 0.000455 11 C -1.217027 0.000005 12 H 0.295606 0.000178 13 H 0.221500 -0.000081 14 H 0.258351 0.000002 15 C -1.458101 -0.000492 16 H 0.316804 0.000617 17 H 0.248098 0.000095 18 H 0.228838 -0.002443 19 O -0.324059 0.289705 20 O -0.464697 0.711065 21 O -0.617289 -0.000901 22 O -0.260989 0.000270 23 H 0.105918 -0.000001 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.759736 -0.003747 5 C 1.776238 -0.011000 6 C 1.489334 0.015588 8 C 0.161212 0.001139 11 C -0.441571 0.000104 15 C -0.664361 -0.002222 19 O -0.324059 0.289705 20 O -0.464697 0.711065 21 O -0.617289 -0.000901 22 O -0.155071 0.000270 APT charges: 1 1 H 0.003306 2 C -0.045257 3 H 0.033338 4 H 0.014734 5 C 0.390477 6 C 0.394748 7 H -0.015550 8 C 0.010514 9 H 0.002603 10 H -0.010400 11 C 0.067159 12 H -0.015954 13 H -0.014034 14 H -0.022358 15 C -0.061837 16 H 0.042971 17 H 0.004377 18 H 0.020088 19 O -0.319514 20 O -0.121200 21 O -0.312063 22 O -0.296566 23 H 0.250417 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.006121 5 C 0.390477 6 C 0.379198 8 C 0.002717 11 C 0.014813 15 C 0.005600 19 O -0.319514 20 O -0.121200 21 O -0.312063 22 O -0.046149 Electronic spatial extent (au): = 1595.5585 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8766 Y= 0.4191 Z= 0.9082 Tot= 3.0455 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.3565 YY= -64.0828 ZZ= -60.1513 XY= -4.5597 XZ= 1.7758 YZ= 0.5848 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1596 YY= -1.8859 ZZ= 2.0456 XY= -4.5597 XZ= 1.7758 YZ= 0.5848 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 33.9914 YYY= 0.9468 ZZZ= -3.2213 XYY= 5.4019 XXY= 21.2308 XXZ= 7.5014 XZZ= -2.5864 YZZ= -0.6867 YYZ= 2.3321 XYZ= 4.6559 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1152.7933 YYYY= -576.9906 ZZZZ= -281.6425 XXXY= 36.0949 XXXZ= 18.8987 YYYX= 23.5639 YYYZ= 1.2983 ZZZX= 6.1106 ZZZY= 4.8055 XXYY= -285.9410 XXZZ= -238.1204 YYZZ= -141.1382 XXYZ= 5.6870 YYXZ= 5.1867 ZZXY= 9.7761 N-N= 6.144239054002D+02 E-N=-2.486681233589D+03 KE= 5.340838802043D+02 Exact polarizability: 105.753 0.680 91.014 0.274 1.414 83.958 Approx polarizability: 105.306 4.436 97.785 -0.035 3.816 96.753 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00021 -0.94960 -0.33884 -0.31675 2 C(13) 0.00353 3.97333 1.41778 1.32536 3 H(1) -0.00032 -1.43898 -0.51347 -0.47999 4 H(1) -0.00019 -0.85800 -0.30616 -0.28620 5 C(13) -0.00913 -10.25993 -3.66100 -3.42234 6 C(13) -0.00158 -1.78178 -0.63578 -0.59434 7 H(1) -0.00011 -0.50684 -0.18085 -0.16906 8 C(13) 0.00034 0.38450 0.13720 0.12826 9 H(1) 0.00015 0.66588 0.23760 0.22211 10 H(1) 0.00010 0.43174 0.15406 0.14401 11 C(13) 0.00000 -0.00301 -0.00107 -0.00100 12 H(1) 0.00004 0.19753 0.07048 0.06589 13 H(1) 0.00001 0.04578 0.01634 0.01527 14 H(1) 0.00000 0.01126 0.00402 0.00375 15 C(13) 0.00225 2.52582 0.90127 0.84252 16 H(1) -0.00049 -2.21220 -0.78937 -0.73791 17 H(1) -0.00024 -1.09145 -0.38946 -0.36407 18 H(1) -0.00006 -0.28388 -0.10129 -0.09469 19 O(17) 0.03929 -23.81651 -8.49832 -7.94433 20 O(17) 0.04000 -24.24958 -8.65285 -8.08879 21 O(17) 0.00012 -0.07496 -0.02675 -0.02501 22 O(17) 0.00000 0.00088 0.00031 0.00029 23 H(1) 0.00000 0.00980 0.00350 0.00327 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.004112 0.003573 0.000539 2 Atom -0.003034 0.016028 -0.012994 3 Atom -0.001542 0.005103 -0.003561 4 Atom -0.005996 0.014372 -0.008377 5 Atom 0.000862 0.005421 -0.006283 6 Atom 0.007687 -0.003627 -0.004060 7 Atom 0.008052 -0.005311 -0.002741 8 Atom 0.006399 -0.002890 -0.003509 9 Atom 0.007465 -0.003549 -0.003916 10 Atom 0.003047 -0.002078 -0.000969 11 Atom 0.002519 -0.001261 -0.001258 12 Atom 0.001675 -0.000834 -0.000841 13 Atom 0.002148 -0.001080 -0.001068 14 Atom 0.001532 -0.000723 -0.000809 15 Atom -0.006507 -0.005199 0.011706 16 Atom -0.000716 0.001132 -0.000416 17 Atom -0.000907 -0.004661 0.005568 18 Atom -0.005392 0.002373 0.003020 19 Atom -0.719765 -0.389099 1.108864 20 Atom -1.288890 -0.750976 2.039866 21 Atom -0.000213 0.000962 -0.000749 22 Atom 0.000821 -0.000093 -0.000728 23 Atom 0.001030 -0.000220 -0.000810 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.003123 -0.002291 -0.006604 2 Atom -0.007962 0.003573 -0.008966 3 Atom 0.003224 0.000260 -0.000262 4 Atom 0.000478 -0.000792 -0.003516 5 Atom 0.010093 0.002234 0.002537 6 Atom 0.006258 -0.001075 -0.000258 7 Atom 0.002751 -0.005876 -0.001461 8 Atom 0.001185 0.001940 0.000282 9 Atom -0.003713 0.003473 -0.001404 10 Atom 0.000646 0.002198 0.000366 11 Atom -0.000358 -0.000039 -0.000026 12 Atom 0.000172 -0.000096 -0.000011 13 Atom -0.000773 -0.000711 0.000156 14 Atom -0.000546 0.000284 -0.000071 15 Atom 0.003512 -0.001533 0.013134 16 Atom 0.003441 0.002161 0.003524 17 Atom 0.002004 0.007093 0.003081 18 Atom 0.002557 0.002511 0.010952 19 Atom -0.199984 0.520590 -0.871650 20 Atom -0.419129 0.925986 -1.604378 21 Atom 0.000030 0.001747 0.000102 22 Atom 0.001777 0.000593 0.000778 23 Atom 0.001044 0.000281 0.000163 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0052 -2.787 -0.995 -0.930 0.9256 -0.3738 -0.0603 1 H(1) Bbb -0.0047 -2.495 -0.890 -0.832 0.2692 0.5377 0.7990 Bcc 0.0099 5.283 1.885 1.762 0.2662 0.7558 -0.5983 Baa -0.0157 -2.106 -0.751 -0.702 -0.1194 0.2422 0.9629 2 C(13) Bbb -0.0059 -0.794 -0.283 -0.265 0.9360 0.3510 0.0278 Bcc 0.0216 2.899 1.035 0.967 -0.3312 0.9045 -0.2686 Baa -0.0037 -1.974 -0.704 -0.658 -0.3389 0.1518 0.9285 3 H(1) Bbb -0.0027 -1.448 -0.517 -0.483 0.8628 -0.3434 0.3710 Bcc 0.0064 3.421 1.221 1.141 0.3752 0.9268 -0.0146 Baa -0.0091 -4.841 -1.727 -1.615 0.2265 0.1399 0.9639 4 H(1) Bbb -0.0058 -3.120 -1.113 -1.041 0.9736 -0.0613 -0.2198 Bcc 0.0149 7.961 2.841 2.655 0.0283 0.9883 -0.1501 Baa -0.0073 -0.975 -0.348 -0.325 0.7663 -0.5400 -0.3481 5 C(13) Bbb -0.0068 -0.910 -0.325 -0.304 0.1795 -0.3403 0.9230 Bcc 0.0140 1.885 0.673 0.629 0.6169 0.7698 0.1638 Baa -0.0064 -0.862 -0.308 -0.288 -0.4094 0.9082 -0.0872 6 C(13) Bbb -0.0041 -0.553 -0.197 -0.185 0.0322 0.1099 0.9934 Bcc 0.0105 1.415 0.505 0.472 0.9118 0.4039 -0.0742 Baa -0.0060 -3.187 -1.137 -1.063 -0.0267 0.9283 0.3710 7 H(1) Bbb -0.0052 -2.798 -0.998 -0.933 0.4377 -0.3228 0.8392 Bcc 0.0112 5.985 2.136 1.996 0.8987 0.1848 -0.3977 Baa -0.0039 -0.521 -0.186 -0.174 -0.1776 -0.0666 0.9818 8 C(13) Bbb -0.0030 -0.408 -0.145 -0.136 -0.1332 0.9901 0.0431 Bcc 0.0069 0.928 0.331 0.310 0.9750 0.1232 0.1847 Baa -0.0052 -2.751 -0.982 -0.918 -0.0454 0.5956 0.8020 9 H(1) Bbb -0.0045 -2.387 -0.852 -0.796 0.3889 0.7501 -0.5349 Bcc 0.0096 5.137 1.833 1.714 0.9202 -0.2876 0.2657 Baa -0.0022 -1.168 -0.417 -0.390 0.0108 0.9522 -0.3053 10 H(1) Bbb -0.0019 -1.022 -0.365 -0.341 -0.4189 0.2816 0.8632 Bcc 0.0041 2.190 0.781 0.731 0.9079 0.1186 0.4020 Baa -0.0013 -0.176 -0.063 -0.059 0.0860 0.8683 0.4886 11 C(13) Bbb -0.0012 -0.167 -0.059 -0.056 -0.0374 -0.4872 0.8725 Bcc 0.0026 0.343 0.122 0.114 0.9956 -0.0934 -0.0094 Baa -0.0008 -0.453 -0.162 -0.151 -0.0301 0.7845 0.6193 12 H(1) Bbb -0.0008 -0.449 -0.160 -0.150 0.0722 -0.6163 0.7842 Bcc 0.0017 0.902 0.322 0.301 0.9969 0.0683 -0.0381 Baa -0.0013 -0.670 -0.239 -0.224 0.2452 0.9608 0.1298 13 H(1) Bbb -0.0012 -0.649 -0.232 -0.217 0.1654 -0.1733 0.9709 Bcc 0.0025 1.320 0.471 0.440 0.9553 -0.2166 -0.2014 Baa -0.0009 -0.454 -0.162 -0.152 0.1242 0.8270 0.5483 14 H(1) Bbb -0.0008 -0.448 -0.160 -0.150 -0.2182 -0.5163 0.8281 Bcc 0.0017 0.903 0.322 0.301 0.9680 -0.2225 0.1163 Baa -0.0142 -1.912 -0.682 -0.638 -0.4424 0.7894 -0.4256 15 C(13) Bbb -0.0046 -0.621 -0.222 -0.207 0.8967 0.3822 -0.2232 Bcc 0.0189 2.533 0.904 0.845 0.0135 0.4804 0.8770 Baa -0.0036 -1.905 -0.680 -0.635 -0.5388 0.7209 -0.4360 16 H(1) Bbb -0.0027 -1.454 -0.519 -0.485 -0.6781 -0.0640 0.7322 Bcc 0.0063 3.359 1.199 1.121 0.4999 0.6901 0.5233 Baa -0.0055 -2.950 -1.053 -0.984 -0.3604 0.9324 -0.0285 17 H(1) Bbb -0.0055 -2.914 -1.040 -0.972 0.7699 0.2800 -0.5734 Bcc 0.0110 5.864 2.092 1.956 0.5267 0.2286 0.8188 Baa -0.0083 -4.409 -1.573 -1.471 -0.0376 0.7212 -0.6917 18 H(1) Bbb -0.0060 -3.223 -1.150 -1.075 0.9831 -0.0973 -0.1548 Bcc 0.0143 7.632 2.723 2.546 0.1790 0.6858 0.7054 Baa -0.8665 62.699 22.372 20.914 0.8885 -0.2848 -0.3598 19 O(17) Bbb -0.7739 55.999 19.982 18.679 0.3973 0.8697 0.2928 Bcc 1.6404 -118.697 -42.354 -39.593 0.2296 -0.4031 0.8859 Baa -1.5293 110.657 39.485 36.911 0.9719 0.0491 -0.2301 20 O(17) Bbb -1.4818 107.219 38.258 35.764 0.0493 0.9137 0.4033 Bcc 3.0110 -217.876 -77.744 -72.676 0.2300 -0.4033 0.8857 Baa -0.0022 0.163 0.058 0.054 -0.6508 -0.0180 0.7590 21 O(17) Bbb 0.0009 -0.068 -0.024 -0.023 -0.2012 0.9681 -0.1496 Bcc 0.0013 -0.095 -0.034 -0.032 0.7321 0.2501 0.6337 Baa -0.0016 0.114 0.041 0.038 -0.4886 0.7856 -0.3797 22 O(17) Bbb -0.0009 0.065 0.023 0.022 -0.4517 0.1445 0.8804 Bcc 0.0025 -0.179 -0.064 -0.060 0.7465 0.6017 0.2842 Baa -0.0009 -0.455 -0.162 -0.152 -0.0674 -0.1439 0.9873 23 H(1) Bbb -0.0008 -0.433 -0.155 -0.144 -0.5015 0.8603 0.0911 Bcc 0.0017 0.888 0.317 0.296 0.8625 0.4890 0.1301 --------------------------------------------------------------------------------- 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 --- -5.5465 0.0006 0.0009 0.0010 5.4380 10.0413 Low frequencies --- 61.7075 86.1953 103.9017 Diagonal vibrational polarizability: 13.4931305 50.5356502 32.5820475 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 -- 61.7045 86.1938 103.9011 Red. masses -- 4.2096 2.6551 6.5595 Frc consts -- 0.0094 0.0116 0.0417 IR Inten -- 2.3618 1.5967 0.3957 Atom AN X Y Z X Y Z X Y Z 1 1 0.10 0.24 0.17 -0.03 0.00 -0.02 -0.14 -0.29 0.01 2 6 0.08 0.09 0.19 -0.02 0.00 -0.01 -0.04 -0.14 0.00 3 1 0.09 0.04 0.33 -0.01 -0.01 -0.02 0.02 -0.13 -0.17 4 1 0.07 0.09 0.17 -0.02 0.01 -0.01 -0.01 -0.08 0.08 5 6 0.02 -0.04 0.05 -0.03 -0.01 -0.02 0.01 -0.05 0.09 6 6 0.00 -0.07 0.02 -0.04 -0.03 -0.03 0.00 -0.04 0.04 7 1 -0.03 -0.16 0.06 -0.04 -0.02 -0.04 -0.03 -0.04 0.04 8 6 0.05 0.03 0.09 -0.03 -0.04 -0.05 0.09 -0.01 -0.01 9 1 0.08 0.01 0.14 0.05 -0.14 -0.26 0.14 -0.05 0.03 10 1 0.03 0.10 0.06 -0.23 -0.14 0.04 0.13 -0.01 -0.02 11 6 0.07 0.04 0.13 0.13 0.22 0.09 0.07 0.06 -0.11 12 1 0.04 0.05 0.08 0.09 0.32 0.40 0.01 0.10 -0.15 13 1 0.10 -0.02 0.15 0.36 0.42 -0.06 0.03 0.06 -0.10 14 1 0.09 0.10 0.17 0.07 0.13 0.04 0.16 0.09 -0.15 15 6 0.03 -0.20 0.08 0.00 0.00 -0.02 0.05 0.08 0.07 16 1 0.14 -0.32 0.19 0.09 -0.06 -0.02 -0.16 0.26 -0.04 17 1 -0.09 -0.32 -0.03 -0.09 -0.03 -0.02 0.30 0.22 0.16 18 1 0.05 -0.09 0.09 0.02 0.11 -0.01 0.01 -0.17 0.09 19 8 -0.05 0.04 -0.09 -0.07 0.00 0.00 0.03 -0.12 0.29 20 8 -0.06 0.09 -0.10 -0.06 0.03 0.05 -0.15 0.23 -0.36 21 8 -0.02 -0.09 -0.12 -0.03 -0.03 -0.02 -0.04 -0.02 0.01 22 8 -0.09 0.08 -0.20 0.13 -0.14 0.01 -0.01 -0.02 0.01 23 1 -0.09 0.12 -0.14 0.13 -0.22 -0.08 0.00 0.03 -0.04 4 5 6 A A A Frequencies -- 138.6135 181.2547 214.5055 Red. masses -- 4.2744 1.5731 1.7441 Frc consts -- 0.0484 0.0304 0.0473 IR Inten -- 0.3724 1.7970 0.1586 Atom AN X Y Z X Y Z X Y Z 1 1 0.11 -0.06 -0.07 -0.13 0.00 0.04 -0.39 -0.11 0.01 2 6 0.13 0.00 -0.08 -0.06 0.01 0.05 -0.08 0.00 0.03 3 1 0.19 -0.02 -0.12 -0.04 0.02 0.01 0.10 -0.03 -0.18 4 1 0.13 0.08 -0.08 -0.04 0.01 0.13 -0.02 0.13 0.31 5 6 0.05 -0.01 -0.03 0.01 0.03 0.02 0.01 0.00 -0.04 6 6 0.04 -0.08 -0.03 0.00 0.03 -0.02 0.01 0.02 -0.10 7 1 0.04 -0.03 -0.05 -0.03 0.05 -0.03 0.03 0.06 -0.11 8 6 0.03 -0.13 -0.08 -0.07 -0.04 -0.04 -0.04 0.01 -0.06 9 1 0.06 -0.19 -0.22 -0.12 -0.03 -0.16 -0.07 0.03 -0.08 10 1 -0.06 -0.23 -0.01 -0.14 -0.13 0.02 -0.11 0.03 -0.06 11 6 0.10 0.02 -0.05 -0.03 -0.05 0.06 0.02 -0.04 0.12 12 1 0.11 0.08 0.22 0.19 -0.12 0.55 -0.06 -0.03 -0.11 13 1 0.22 0.23 -0.18 0.08 0.36 -0.18 0.11 -0.36 0.27 14 1 0.04 -0.11 -0.14 -0.33 -0.42 -0.09 0.06 0.22 0.36 15 6 0.04 0.03 -0.04 0.03 0.02 0.03 0.12 -0.03 -0.02 16 1 -0.03 0.08 -0.06 -0.02 0.06 0.01 0.01 0.06 -0.07 17 1 0.10 0.07 -0.01 0.10 0.04 0.03 0.30 0.02 -0.05 18 1 0.03 -0.04 -0.05 0.02 -0.05 0.04 0.11 -0.20 0.06 19 8 -0.05 0.03 0.02 0.06 -0.01 0.04 0.00 0.00 -0.01 20 8 -0.02 0.11 0.14 0.04 -0.04 -0.05 0.00 0.04 0.01 21 8 0.06 -0.08 0.04 0.03 0.01 -0.03 0.01 0.05 -0.01 22 8 -0.33 0.06 0.05 -0.01 0.05 -0.05 -0.04 -0.03 0.04 23 1 -0.34 0.16 0.32 -0.02 0.00 0.02 -0.03 -0.02 0.05 7 8 9 A A A Frequencies -- 219.0324 232.4168 249.9954 Red. masses -- 1.4578 1.1826 1.5996 Frc consts -- 0.0412 0.0376 0.0589 IR Inten -- 31.5364 51.6347 27.9220 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 -0.01 0.03 0.16 0.11 0.01 0.32 0.32 0.05 2 6 0.01 0.05 0.04 -0.03 -0.02 0.00 0.00 0.06 0.05 3 1 0.14 0.02 -0.06 -0.22 0.03 0.17 -0.26 0.10 0.37 4 1 0.04 0.17 0.14 -0.07 -0.21 -0.16 -0.06 -0.19 -0.21 5 6 -0.01 0.04 0.03 0.01 0.00 -0.01 0.01 0.04 0.01 6 6 -0.02 -0.01 0.02 0.00 0.01 -0.02 -0.02 -0.01 -0.03 7 1 -0.06 -0.03 0.04 0.00 0.04 -0.03 -0.07 -0.01 -0.03 8 6 -0.02 -0.02 0.01 -0.03 -0.02 -0.03 -0.05 -0.05 -0.04 9 1 0.01 -0.04 -0.01 -0.04 -0.03 -0.09 -0.04 -0.06 -0.11 10 1 -0.02 -0.05 0.02 -0.08 -0.06 0.00 -0.10 -0.08 -0.02 11 6 0.00 0.06 -0.03 -0.01 0.00 0.01 0.00 0.01 0.02 12 1 -0.10 0.11 -0.14 -0.06 0.02 -0.10 -0.11 0.07 -0.11 13 1 -0.01 -0.03 0.02 0.02 -0.12 0.07 0.06 -0.16 0.10 14 1 0.11 0.16 -0.01 0.05 0.11 0.09 0.09 0.19 0.13 15 6 -0.07 0.04 0.02 0.03 0.00 0.00 0.01 0.09 0.01 16 1 -0.35 0.25 -0.03 0.27 -0.17 0.05 -0.07 0.15 -0.03 17 1 0.22 0.18 0.08 -0.22 -0.12 -0.03 0.08 0.15 0.06 18 1 -0.13 -0.29 0.00 0.08 0.29 0.00 -0.01 0.01 -0.01 19 8 0.02 0.03 -0.01 0.02 -0.02 0.04 0.05 0.01 0.04 20 8 0.03 -0.07 -0.02 0.00 0.02 -0.01 0.04 -0.05 -0.04 21 8 0.05 -0.07 -0.01 0.02 0.01 0.01 -0.01 -0.04 -0.03 22 8 0.00 0.00 -0.05 -0.01 0.05 -0.02 -0.06 -0.08 0.01 23 1 -0.10 -0.52 0.36 -0.12 -0.52 0.41 0.03 0.38 -0.27 10 11 12 A A A Frequencies -- 264.5040 307.2645 322.7491 Red. masses -- 1.3140 2.6094 3.0961 Frc consts -- 0.0542 0.1452 0.1900 IR Inten -- 11.3702 1.4224 4.1777 Atom AN X Y Z X Y Z X Y Z 1 1 -0.28 -0.18 -0.01 -0.04 0.06 0.00 0.14 0.00 0.02 2 6 0.01 0.02 0.00 0.03 0.05 0.02 0.18 0.06 0.01 3 1 0.27 -0.04 -0.25 0.09 0.02 0.00 0.41 -0.05 -0.03 4 1 0.07 0.26 0.24 0.04 0.11 0.08 0.20 0.32 0.02 5 6 -0.01 0.02 0.02 0.01 0.02 -0.02 0.00 -0.02 0.05 6 6 -0.02 -0.01 0.02 -0.02 -0.02 -0.04 -0.01 0.02 -0.04 7 1 -0.03 0.00 0.02 -0.02 -0.13 0.01 -0.07 0.08 -0.06 8 6 -0.05 -0.04 0.00 0.06 0.15 0.07 0.04 -0.02 -0.12 9 1 -0.04 -0.07 -0.07 0.08 0.18 0.32 0.00 -0.01 -0.20 10 1 -0.08 -0.09 0.03 0.16 0.34 -0.04 -0.03 -0.09 -0.07 11 6 -0.04 0.05 -0.03 -0.03 0.02 0.00 0.10 -0.12 0.04 12 1 -0.15 0.11 -0.12 0.13 -0.08 0.12 0.17 -0.17 0.03 13 1 -0.03 -0.04 0.02 -0.14 0.21 -0.09 0.21 -0.24 0.09 14 1 0.08 0.15 -0.01 -0.15 -0.19 -0.13 -0.02 -0.05 0.21 15 6 0.00 0.04 0.02 0.09 0.06 -0.01 -0.13 0.03 0.03 16 1 0.29 -0.19 0.08 0.26 -0.04 -0.04 -0.11 0.00 0.08 17 1 -0.33 -0.11 -0.01 -0.04 0.01 -0.01 -0.28 0.02 0.09 18 1 0.05 0.40 0.00 0.14 0.26 0.03 -0.15 0.12 -0.12 19 8 0.05 0.00 0.02 0.04 0.01 0.00 0.01 -0.03 0.08 20 8 0.03 -0.05 -0.04 0.04 -0.03 -0.04 -0.01 -0.05 -0.01 21 8 0.03 -0.05 0.01 -0.08 -0.01 -0.05 -0.18 0.13 -0.04 22 8 -0.02 0.01 0.00 -0.12 -0.19 0.05 0.01 0.01 -0.01 23 1 0.02 0.24 -0.12 -0.16 -0.39 0.19 -0.02 -0.22 -0.03 13 14 15 A A A Frequencies -- 342.0250 348.1927 390.5834 Red. masses -- 2.7644 3.8956 4.6105 Frc consts -- 0.1905 0.2783 0.4144 IR Inten -- 0.5004 3.1834 8.5155 Atom AN X Y Z X Y Z X Y Z 1 1 0.37 -0.05 -0.06 0.00 0.11 0.04 -0.03 -0.40 -0.02 2 6 0.19 0.00 -0.09 0.02 0.03 0.05 -0.05 -0.14 -0.06 3 1 0.25 -0.05 -0.04 0.04 0.00 0.12 -0.23 0.01 -0.30 4 1 0.16 0.13 -0.27 0.02 0.05 0.07 -0.07 -0.31 -0.10 5 6 0.01 -0.03 0.00 -0.04 -0.04 -0.01 0.04 0.02 0.10 6 6 -0.05 0.01 0.00 -0.01 -0.06 0.06 -0.03 -0.03 0.12 7 1 -0.01 0.02 0.00 0.06 -0.02 0.04 -0.10 -0.07 0.14 8 6 -0.15 0.01 0.03 0.05 -0.08 0.03 0.00 -0.12 0.04 9 1 -0.17 0.01 -0.05 0.08 -0.10 0.02 -0.01 -0.15 -0.14 10 1 -0.18 -0.03 0.05 0.07 -0.11 0.04 -0.03 -0.29 0.12 11 6 -0.16 0.10 0.01 0.07 -0.04 -0.01 0.02 -0.04 0.00 12 1 -0.24 0.16 0.00 0.05 -0.02 0.01 -0.05 0.01 -0.03 13 1 -0.17 0.12 0.00 0.07 -0.03 -0.01 0.04 -0.06 0.01 14 1 -0.08 0.12 -0.03 0.09 -0.04 -0.02 0.10 0.01 0.00 15 6 0.15 -0.10 0.02 0.21 0.18 -0.02 0.04 0.03 0.12 16 1 0.05 -0.02 -0.01 0.33 0.22 -0.35 0.03 0.05 0.07 17 1 0.38 -0.07 -0.07 0.30 0.31 0.11 0.10 0.05 0.13 18 1 0.15 -0.30 0.17 0.27 0.31 0.19 0.05 0.00 0.17 19 8 0.02 -0.04 0.04 -0.14 0.00 -0.12 0.10 0.17 -0.18 20 8 0.01 -0.02 -0.01 -0.13 -0.17 -0.07 0.16 0.12 -0.01 21 8 -0.08 0.04 0.01 -0.07 0.01 0.09 -0.24 0.03 0.00 22 8 0.02 0.04 -0.01 0.04 0.12 0.00 -0.02 -0.03 -0.04 23 1 0.01 -0.05 -0.03 0.02 -0.04 0.02 -0.04 -0.22 -0.09 16 17 18 A A A Frequencies -- 428.1399 486.0705 596.3060 Red. masses -- 3.1576 3.7381 2.9844 Frc consts -- 0.3410 0.5204 0.6252 IR Inten -- 4.2174 3.1742 6.3692 Atom AN X Y Z X Y Z X Y Z 1 1 0.18 -0.28 -0.09 -0.19 0.31 -0.14 -0.10 -0.03 0.01 2 6 -0.01 0.01 -0.16 -0.11 0.22 -0.11 0.01 -0.01 0.02 3 1 -0.12 0.11 -0.34 -0.08 0.19 -0.05 -0.11 0.07 -0.06 4 1 -0.06 -0.02 -0.37 -0.10 0.23 -0.02 0.02 -0.16 0.13 5 6 -0.05 0.14 0.10 -0.07 0.11 -0.13 0.12 0.06 -0.01 6 6 -0.02 0.06 0.00 -0.03 -0.05 0.09 0.18 0.06 0.04 7 1 -0.15 0.07 0.01 0.06 -0.11 0.10 0.23 -0.12 0.11 8 6 0.05 0.05 -0.06 0.06 -0.11 0.09 0.02 -0.07 0.14 9 1 0.06 0.05 -0.01 0.11 -0.16 0.07 -0.13 -0.06 -0.33 10 1 0.08 0.07 -0.08 0.11 -0.17 0.11 -0.13 -0.44 0.34 11 6 0.07 -0.04 0.01 0.08 -0.05 -0.01 -0.04 0.00 0.01 12 1 0.15 -0.10 0.02 0.03 -0.01 -0.01 -0.15 0.07 -0.11 13 1 0.13 -0.10 0.03 0.05 -0.01 -0.02 -0.24 0.08 0.00 14 1 -0.04 -0.02 0.11 0.15 -0.05 -0.07 0.17 -0.02 -0.19 15 6 0.04 -0.06 0.16 0.04 -0.10 -0.13 0.01 0.00 -0.03 16 1 0.08 -0.13 0.31 0.04 -0.17 0.05 -0.06 -0.01 0.13 17 1 0.11 -0.19 -0.08 0.13 -0.25 -0.42 -0.08 -0.05 -0.05 18 1 0.06 -0.13 0.31 0.05 -0.23 0.02 -0.03 -0.05 -0.18 19 8 -0.07 0.12 0.04 0.07 0.02 0.15 -0.07 0.02 0.03 20 8 -0.09 -0.14 -0.04 0.04 -0.01 0.00 -0.09 -0.07 -0.01 21 8 0.09 -0.03 -0.03 -0.12 -0.03 0.06 0.02 0.15 -0.13 22 8 -0.02 -0.04 0.01 0.02 0.03 -0.01 -0.04 -0.08 -0.01 23 1 -0.01 0.06 0.04 0.01 -0.07 -0.07 -0.04 -0.04 0.02 19 20 21 A A A Frequencies -- 674.8374 762.9082 795.8376 Red. masses -- 2.7391 2.3551 3.7456 Frc consts -- 0.7349 0.8076 1.3977 IR Inten -- 1.8975 0.3785 5.9315 Atom AN X Y Z X Y Z X Y Z 1 1 -0.10 -0.12 0.04 0.03 -0.09 0.07 -0.19 0.02 -0.06 2 6 0.05 -0.06 0.05 0.05 -0.09 0.07 0.02 0.11 -0.05 3 1 -0.16 0.07 -0.07 0.03 -0.09 0.07 -0.28 0.32 -0.24 4 1 0.06 -0.34 0.20 0.05 -0.13 0.10 0.04 -0.24 0.16 5 6 0.16 0.04 -0.01 -0.01 0.00 0.00 0.23 0.16 0.03 6 6 0.01 -0.14 -0.12 -0.04 0.08 0.12 -0.01 0.01 0.07 7 1 0.04 -0.02 -0.17 -0.07 0.00 0.16 -0.09 0.01 0.07 8 6 -0.03 -0.03 -0.03 0.02 0.14 -0.05 0.00 0.08 -0.07 9 1 0.01 0.02 0.33 0.07 0.00 -0.50 0.04 0.03 -0.17 10 1 0.04 0.34 -0.22 -0.17 -0.26 0.17 -0.05 -0.02 -0.01 11 6 -0.04 0.02 0.01 0.01 0.03 -0.01 -0.02 0.03 -0.01 12 1 -0.11 0.10 0.10 0.30 -0.24 -0.15 0.15 -0.11 -0.03 13 1 0.06 0.07 -0.04 -0.14 -0.15 0.11 -0.01 -0.09 0.05 14 1 0.00 0.03 -0.01 -0.28 -0.04 0.14 -0.23 0.02 0.14 15 6 0.01 -0.01 -0.07 0.02 -0.02 -0.17 0.05 0.04 0.06 16 1 -0.15 0.00 0.21 0.03 -0.03 -0.18 -0.11 0.03 0.40 17 1 -0.18 -0.07 -0.06 0.04 -0.04 -0.21 -0.11 -0.06 0.00 18 1 -0.08 -0.10 -0.41 0.03 -0.03 -0.14 -0.03 -0.08 -0.23 19 8 -0.02 0.17 0.08 0.00 0.10 0.05 -0.06 -0.25 -0.09 20 8 -0.04 -0.07 -0.02 -0.01 -0.02 -0.01 -0.02 0.02 0.02 21 8 -0.06 -0.02 0.06 -0.01 -0.09 0.05 -0.07 -0.09 0.08 22 8 0.03 0.06 0.02 -0.01 -0.02 -0.03 0.00 0.00 -0.02 23 1 0.03 -0.03 -0.03 -0.01 0.01 -0.03 0.00 -0.04 -0.07 22 23 24 A A A Frequencies -- 832.6723 916.6724 954.5288 Red. masses -- 1.8004 2.6360 2.5780 Frc consts -- 0.7355 1.3050 1.3839 IR Inten -- 8.1687 7.5879 15.6081 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 -0.12 0.07 -0.13 0.22 -0.11 0.09 -0.05 0.04 2 6 0.04 -0.05 0.05 -0.03 0.04 -0.07 0.01 -0.05 0.03 3 1 0.00 -0.01 -0.01 -0.01 -0.01 0.07 0.09 -0.10 0.06 4 1 0.04 -0.08 0.05 -0.01 0.05 0.04 0.00 0.06 -0.03 5 6 0.01 0.07 0.04 0.01 -0.11 -0.05 -0.01 0.05 -0.01 6 6 -0.06 0.11 0.11 0.19 0.04 0.07 -0.01 0.11 -0.08 7 1 -0.21 0.12 0.13 0.40 0.05 0.05 0.05 0.39 -0.20 8 6 -0.03 -0.07 -0.01 0.02 0.03 -0.08 -0.06 0.00 0.06 9 1 -0.14 0.10 0.38 -0.21 0.22 -0.02 -0.11 0.04 0.06 10 1 0.39 0.07 -0.15 0.30 -0.06 -0.09 -0.27 0.17 0.02 11 6 0.00 -0.04 -0.03 -0.10 0.01 -0.02 0.12 -0.06 0.04 12 1 -0.21 0.20 0.25 -0.18 0.14 0.24 -0.04 0.02 -0.18 13 1 0.45 -0.01 -0.12 0.34 -0.05 -0.07 -0.23 0.16 -0.02 14 1 0.09 0.14 0.11 -0.17 0.20 0.23 0.45 -0.18 -0.36 15 6 0.01 0.00 -0.12 -0.01 -0.02 0.07 0.01 0.03 0.00 16 1 0.05 -0.04 -0.09 0.00 0.02 -0.05 -0.03 0.00 0.17 17 1 0.05 -0.05 -0.22 -0.02 0.07 0.22 -0.01 -0.05 -0.12 18 1 0.02 -0.01 -0.05 0.00 0.06 0.07 -0.01 -0.07 -0.01 19 8 -0.01 -0.04 -0.01 0.01 0.06 0.02 0.00 -0.02 -0.01 20 8 -0.01 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 21 8 0.02 0.03 -0.03 -0.03 -0.02 0.13 -0.01 0.01 0.18 22 8 -0.02 -0.04 -0.02 -0.03 -0.07 -0.12 -0.03 -0.08 -0.16 23 1 -0.02 0.00 0.03 -0.03 -0.03 -0.04 -0.03 0.02 -0.08 25 26 27 A A A Frequencies -- 960.3317 1011.4504 1021.7598 Red. masses -- 1.4447 2.2831 1.2826 Frc consts -- 0.7850 1.3762 0.7889 IR Inten -- 1.1915 4.9356 0.9261 Atom AN X Y Z X Y Z X Y Z 1 1 -0.14 0.34 -0.12 0.08 -0.19 0.09 0.28 -0.07 0.09 2 6 0.04 -0.11 -0.03 0.01 0.00 0.05 -0.10 -0.04 0.03 3 1 0.13 -0.26 0.35 -0.04 0.07 -0.10 0.26 -0.22 0.07 4 1 0.10 -0.05 0.28 -0.01 -0.04 -0.05 -0.13 0.42 -0.31 5 6 -0.02 0.04 -0.08 -0.03 0.06 0.03 0.00 0.02 0.01 6 6 0.00 -0.01 0.01 0.01 -0.09 -0.03 0.01 0.00 -0.01 7 1 0.03 -0.06 0.02 0.00 0.10 -0.10 0.10 -0.05 0.01 8 6 0.00 0.00 0.00 0.10 -0.10 -0.04 0.02 -0.01 0.01 9 1 0.02 -0.01 0.00 0.43 -0.32 0.11 0.07 -0.05 0.01 10 1 0.05 -0.03 0.01 0.12 0.00 -0.09 0.10 -0.08 0.03 11 6 -0.01 0.01 -0.01 -0.11 0.10 0.04 -0.03 0.02 -0.02 12 1 0.02 -0.01 0.02 0.12 -0.11 -0.01 0.04 -0.02 0.05 13 1 0.05 -0.03 0.00 -0.23 -0.06 0.15 0.08 -0.06 0.01 14 1 -0.06 0.02 0.05 -0.39 0.01 0.17 -0.14 0.05 0.11 15 6 -0.03 0.10 0.06 -0.06 0.03 -0.04 0.09 0.04 -0.01 16 1 0.02 -0.07 0.43 0.10 -0.07 -0.08 -0.15 0.06 0.34 17 1 0.08 -0.16 -0.39 0.14 -0.05 -0.27 -0.19 -0.07 -0.01 18 1 -0.02 -0.16 0.30 0.01 0.01 0.28 -0.03 -0.12 -0.43 19 8 0.00 0.00 -0.01 0.00 -0.03 -0.01 -0.01 0.00 -0.02 20 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 21 8 -0.01 -0.01 -0.02 0.04 0.12 0.08 -0.01 0.00 0.00 22 8 0.00 0.01 0.02 -0.02 -0.05 -0.09 0.00 0.00 0.00 23 1 0.00 -0.01 0.00 -0.02 0.06 0.03 0.00 -0.01 -0.01 28 29 30 A A A Frequencies -- 1032.3581 1079.6926 1130.6031 Red. masses -- 2.1200 2.1846 2.5077 Frc consts -- 1.3312 1.5005 1.8886 IR Inten -- 11.6567 3.8224 13.4567 Atom AN X Y Z X Y Z X Y Z 1 1 0.23 -0.33 0.17 -0.10 0.25 -0.11 0.04 -0.13 0.05 2 6 -0.02 0.00 0.09 -0.01 -0.02 -0.06 0.04 -0.02 0.04 3 1 0.03 0.04 -0.14 0.05 -0.10 0.14 -0.02 0.03 -0.05 4 1 -0.07 0.10 -0.21 0.02 0.07 0.08 0.03 -0.11 0.01 5 6 -0.04 0.08 0.03 0.03 -0.03 0.04 0.00 0.04 -0.10 6 6 0.16 -0.01 -0.06 -0.01 0.12 0.02 0.05 0.20 -0.11 7 1 0.18 -0.08 -0.04 -0.33 0.36 -0.07 0.26 0.33 -0.19 8 6 0.05 0.04 -0.05 0.17 -0.07 -0.10 -0.03 -0.11 0.11 9 1 -0.21 0.22 -0.18 0.20 -0.08 0.00 0.21 -0.24 0.27 10 1 0.00 0.01 -0.03 0.14 0.00 -0.12 0.19 -0.08 0.06 11 6 -0.04 -0.03 0.04 -0.09 0.00 0.15 0.00 0.07 -0.05 12 1 -0.24 0.14 0.06 -0.29 0.12 -0.03 0.32 -0.17 -0.01 13 1 -0.02 0.12 -0.05 -0.42 0.22 0.09 0.06 -0.18 0.07 14 1 0.19 0.02 -0.09 0.18 -0.08 -0.16 -0.30 0.02 0.15 15 6 -0.07 0.04 -0.05 0.03 -0.02 -0.01 -0.03 -0.04 0.05 16 1 0.12 -0.09 -0.05 -0.03 0.02 -0.01 0.00 0.01 -0.12 17 1 0.17 -0.07 -0.35 -0.05 0.02 0.09 0.02 0.09 0.20 18 1 0.01 0.00 0.36 0.00 0.01 -0.17 0.01 0.12 0.11 19 8 0.00 -0.04 -0.01 0.00 0.01 0.00 0.01 0.00 0.01 20 8 0.00 0.01 0.00 -0.01 0.00 0.00 -0.03 0.00 0.01 21 8 -0.07 -0.11 -0.02 -0.03 -0.07 -0.03 -0.06 -0.11 -0.03 22 8 0.01 0.04 0.06 0.00 0.02 0.03 0.00 0.03 0.04 23 1 0.01 -0.08 -0.06 0.00 -0.04 -0.02 0.00 -0.12 -0.14 31 32 33 A A A Frequencies -- 1145.4126 1178.4978 1233.7960 Red. masses -- 2.0185 2.1548 2.5310 Frc consts -- 1.5603 1.7633 2.2700 IR Inten -- 27.6468 19.7242 2.2430 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 0.25 -0.07 0.07 0.22 -0.06 -0.13 0.22 -0.11 2 6 -0.08 -0.04 -0.05 -0.03 -0.08 -0.04 -0.02 0.04 -0.06 3 1 0.17 -0.22 0.17 0.18 -0.25 0.22 -0.09 0.07 -0.03 4 1 -0.05 0.30 -0.04 0.01 0.17 0.09 -0.02 0.14 -0.05 5 6 0.10 0.05 0.08 0.09 0.18 0.02 0.08 -0.16 0.22 6 6 0.14 -0.03 0.10 -0.06 -0.04 -0.11 0.03 0.02 -0.12 7 1 -0.10 0.07 0.08 -0.18 -0.14 -0.05 -0.40 0.31 -0.20 8 6 -0.12 -0.06 -0.05 0.06 0.05 0.07 0.01 0.02 0.13 9 1 -0.09 -0.01 0.24 0.03 0.02 -0.20 0.01 -0.03 -0.07 10 1 -0.22 0.38 -0.23 0.08 -0.23 0.20 -0.09 -0.10 0.21 11 6 0.07 0.06 -0.01 -0.04 -0.04 -0.03 -0.02 -0.01 -0.08 12 1 0.27 -0.15 -0.19 -0.13 0.08 0.15 0.06 -0.02 0.15 13 1 -0.17 -0.05 0.09 0.19 -0.01 -0.08 0.25 -0.12 -0.06 14 1 -0.12 -0.11 -0.04 0.04 0.10 0.07 -0.08 0.13 0.13 15 6 -0.04 -0.04 -0.04 -0.05 -0.10 0.01 -0.03 0.07 -0.07 16 1 0.09 -0.05 -0.23 0.05 0.00 -0.42 0.13 -0.10 0.05 17 1 0.12 0.05 0.01 0.11 0.15 0.29 0.09 -0.11 -0.39 18 1 0.02 0.09 0.13 0.03 0.25 0.08 -0.03 -0.16 0.08 19 8 -0.01 0.01 0.00 -0.05 -0.01 0.01 0.03 0.01 -0.02 20 8 -0.01 -0.01 0.00 0.03 0.00 -0.01 -0.03 0.00 0.00 21 8 -0.02 0.00 -0.03 0.00 0.01 0.05 -0.01 -0.02 0.01 22 8 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 0.00 23 1 0.00 -0.02 0.01 0.00 0.01 -0.02 0.00 -0.03 -0.05 34 35 36 A A A Frequencies -- 1280.3633 1308.7014 1311.4637 Red. masses -- 7.8858 2.7164 1.3747 Frc consts -- 7.6166 2.7411 1.3931 IR Inten -- 3.1310 8.7955 3.4880 Atom AN X Y Z X Y Z X Y Z 1 1 0.22 -0.11 0.10 0.20 -0.04 0.09 -0.07 0.05 -0.04 2 6 -0.06 0.00 0.05 -0.08 0.03 0.05 0.02 -0.01 -0.03 3 1 0.21 -0.10 -0.07 0.16 0.01 -0.24 -0.07 0.01 0.07 4 1 -0.08 0.05 -0.14 -0.12 0.13 -0.27 0.04 -0.01 0.08 5 6 0.15 0.02 -0.15 0.24 -0.14 -0.13 -0.05 0.02 0.08 6 6 -0.08 -0.03 0.03 -0.11 0.06 0.00 -0.01 0.00 -0.08 7 1 -0.33 -0.20 0.13 -0.13 -0.24 0.12 -0.01 -0.31 0.05 8 6 0.01 0.04 -0.02 -0.03 0.00 -0.03 -0.02 -0.04 -0.02 9 1 0.20 -0.11 -0.07 -0.05 0.04 0.08 -0.44 0.29 0.07 10 1 -0.10 0.01 0.01 0.39 -0.26 0.01 0.55 -0.31 0.00 11 6 -0.01 -0.04 0.01 0.03 0.02 0.05 0.04 0.07 0.04 12 1 -0.13 0.06 0.04 0.03 -0.02 -0.12 0.16 -0.08 -0.17 13 1 0.04 0.06 -0.06 -0.12 0.05 0.05 -0.19 -0.02 0.13 14 1 0.10 0.02 -0.01 0.05 -0.09 -0.09 -0.07 -0.13 -0.08 15 6 -0.06 -0.01 0.04 -0.09 0.04 0.02 0.01 0.00 -0.01 16 1 0.06 -0.05 -0.04 0.19 -0.17 0.11 0.00 0.01 -0.04 17 1 0.12 0.07 0.06 0.20 0.06 -0.09 0.00 -0.02 -0.04 18 1 0.00 0.08 0.21 -0.03 -0.03 0.33 -0.01 0.00 -0.12 19 8 0.44 0.02 -0.10 -0.09 0.04 0.04 0.04 -0.01 -0.02 20 8 -0.44 -0.01 0.11 0.06 -0.02 -0.02 -0.03 0.00 0.01 21 8 0.01 0.03 0.02 0.01 0.01 0.02 0.00 0.00 0.03 22 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 23 1 0.00 0.04 0.04 0.00 0.00 -0.02 0.00 -0.02 -0.05 37 38 39 A A A Frequencies -- 1339.5022 1377.2560 1402.9495 Red. masses -- 1.3262 1.2507 1.1985 Frc consts -- 1.4020 1.3978 1.3899 IR Inten -- 2.4466 7.6396 49.6532 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 0.09 -0.04 0.05 0.02 0.00 0.06 -0.04 0.01 2 6 0.00 -0.01 -0.03 -0.02 0.00 -0.01 -0.02 0.01 -0.01 3 1 -0.07 0.02 0.04 0.05 -0.03 0.00 0.07 -0.04 0.03 4 1 0.02 0.08 0.05 -0.01 0.01 0.01 -0.01 -0.05 0.05 5 6 0.02 0.00 0.10 0.04 0.01 0.02 0.01 0.00 0.01 6 6 -0.03 0.05 -0.02 -0.09 -0.06 0.04 -0.04 -0.06 0.04 7 1 0.61 -0.29 0.08 0.50 0.51 -0.27 0.21 0.32 -0.14 8 6 -0.08 0.05 -0.04 0.02 0.01 0.01 0.01 0.01 -0.01 9 1 0.48 -0.34 0.08 -0.19 0.16 -0.03 -0.10 0.09 0.00 10 1 0.11 -0.06 -0.03 0.09 -0.11 0.05 0.02 -0.07 0.03 11 6 -0.01 -0.04 0.03 0.02 0.01 0.00 0.00 0.00 0.01 12 1 -0.08 0.00 -0.06 -0.04 0.05 0.01 0.03 -0.03 -0.02 13 1 0.07 0.08 -0.05 -0.10 -0.01 0.03 0.01 0.03 -0.01 14 1 0.16 -0.03 -0.09 -0.07 -0.03 0.04 0.03 0.02 0.00 15 6 -0.01 0.00 -0.01 -0.02 0.00 0.02 -0.01 0.00 -0.01 16 1 0.07 -0.02 -0.12 0.09 -0.02 -0.11 0.00 -0.02 0.03 17 1 0.07 -0.04 -0.13 0.07 -0.03 -0.09 0.03 0.03 0.02 18 1 -0.03 0.00 -0.09 -0.04 -0.02 -0.07 0.01 0.02 0.03 19 8 0.01 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 20 8 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 21 8 0.00 -0.01 0.00 -0.02 -0.01 -0.05 0.06 0.02 -0.01 22 8 0.00 0.00 0.00 0.02 -0.01 0.00 -0.04 0.02 0.03 23 1 0.00 -0.04 -0.06 0.02 0.27 0.41 -0.05 -0.49 -0.72 40 41 42 A A A Frequencies -- 1410.3303 1413.2993 1425.9012 Red. masses -- 1.4603 1.3890 1.2440 Frc consts -- 1.7113 1.6346 1.4902 IR Inten -- 8.6991 16.9349 12.2674 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 -0.14 0.02 -0.19 0.34 -0.04 0.05 -0.08 0.02 2 6 -0.01 0.03 -0.01 0.05 -0.09 0.07 -0.01 0.02 -0.01 3 1 0.11 -0.07 0.11 -0.30 0.20 -0.31 0.11 -0.06 0.04 4 1 -0.01 -0.14 0.05 0.00 0.35 -0.27 -0.01 -0.12 0.03 5 6 -0.03 0.01 -0.01 -0.02 0.02 -0.06 0.00 0.00 -0.02 6 6 0.08 -0.07 0.01 0.04 -0.05 0.02 0.00 -0.01 0.01 7 1 -0.27 0.35 -0.14 -0.20 0.19 -0.06 -0.05 0.04 0.00 8 6 -0.11 0.09 -0.01 -0.04 0.04 -0.01 0.02 -0.01 0.00 9 1 0.28 -0.17 0.08 0.08 -0.05 0.01 -0.06 0.04 -0.05 10 1 0.42 -0.37 0.10 0.15 -0.12 0.03 -0.03 0.06 -0.02 11 6 0.00 -0.01 0.04 0.02 -0.01 0.01 -0.11 0.04 0.04 12 1 0.03 -0.07 -0.15 -0.03 0.02 -0.04 0.35 -0.34 -0.13 13 1 0.09 0.10 -0.05 -0.03 0.07 -0.02 0.48 -0.11 0.00 14 1 0.13 -0.03 -0.08 0.00 0.00 0.03 0.36 -0.01 -0.36 15 6 0.02 -0.01 -0.05 0.00 0.01 0.08 -0.01 0.01 0.06 16 1 -0.13 0.00 0.21 0.09 0.08 -0.29 0.11 0.03 -0.23 17 1 -0.07 0.09 0.17 0.03 -0.15 -0.19 0.02 -0.12 -0.16 18 1 0.07 0.07 0.17 -0.08 -0.03 -0.27 -0.07 -0.08 -0.20 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 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 22 8 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 23 1 0.01 0.08 0.13 -0.01 -0.07 -0.10 0.00 0.04 0.06 43 44 45 A A A Frequencies -- 1428.4276 1484.4888 1490.9607 Red. masses -- 1.2547 1.0454 1.0574 Frc consts -- 1.5084 1.3574 1.3849 IR Inten -- 12.9368 0.9472 2.9924 Atom AN X Y Z X Y Z X Y Z 1 1 -0.10 0.26 -0.04 -0.30 -0.39 0.00 0.26 -0.04 0.03 2 6 0.03 -0.07 0.03 0.04 0.01 -0.02 -0.01 -0.02 -0.02 3 1 -0.28 0.16 -0.19 -0.26 0.01 0.46 -0.18 0.07 -0.01 4 1 0.02 0.32 -0.13 0.01 0.26 -0.17 0.06 0.18 0.28 5 6 0.00 0.01 0.01 0.01 0.01 -0.02 0.00 0.01 -0.01 6 6 -0.04 0.00 0.01 0.00 -0.01 0.01 0.01 0.00 -0.01 7 1 0.18 0.03 -0.02 -0.03 0.02 0.00 -0.03 -0.02 0.01 8 6 0.03 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 -0.04 9 1 -0.08 0.06 -0.02 0.00 0.00 -0.03 0.00 0.11 0.43 10 1 -0.05 0.04 -0.01 0.00 0.03 -0.01 -0.28 -0.30 0.18 11 6 -0.05 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.01 12 1 0.16 -0.15 -0.05 0.01 -0.01 0.01 -0.01 -0.03 -0.12 13 1 0.22 -0.07 0.01 0.00 0.01 -0.01 0.06 0.10 -0.06 14 1 0.16 -0.02 -0.18 0.02 0.01 0.00 -0.05 0.02 0.05 15 6 0.01 -0.02 -0.09 -0.03 0.01 0.00 0.01 0.03 -0.01 16 1 -0.18 -0.05 0.36 0.31 -0.27 0.14 0.21 -0.07 -0.14 17 1 -0.04 0.18 0.26 0.25 0.21 0.15 -0.27 0.02 0.15 18 1 0.12 0.12 0.34 -0.09 -0.11 -0.21 -0.05 -0.39 0.10 19 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 -0.01 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 0.04 0.06 0.00 0.00 0.00 0.00 0.02 0.01 46 47 48 A A A Frequencies -- 1499.9412 1504.2132 1508.3649 Red. masses -- 1.0588 1.0414 1.0735 Frc consts -- 1.4035 1.3883 1.4390 IR Inten -- 0.5190 9.1703 9.2869 Atom AN X Y Z X Y Z X Y Z 1 1 -0.39 0.03 -0.04 -0.01 0.06 -0.01 0.00 0.34 -0.03 2 6 0.02 0.02 0.02 0.00 0.00 0.01 -0.01 -0.01 0.03 3 1 0.21 -0.10 0.06 0.05 -0.01 -0.06 0.29 -0.05 -0.33 4 1 -0.08 -0.20 -0.41 -0.01 -0.06 -0.03 -0.04 -0.32 -0.08 5 6 0.01 0.01 0.02 -0.01 0.00 0.01 -0.05 0.03 0.02 6 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.02 0.00 0.00 7 1 0.04 -0.04 0.01 0.02 -0.03 0.01 0.00 -0.01 0.00 8 6 0.03 0.00 -0.04 -0.01 -0.01 -0.02 0.00 0.00 0.01 9 1 -0.02 0.12 0.42 -0.02 0.03 0.10 0.02 -0.02 -0.04 10 1 -0.33 -0.27 0.17 0.00 -0.08 0.01 0.01 0.04 -0.01 11 6 0.00 0.00 0.01 -0.02 -0.03 -0.03 0.00 0.00 0.00 12 1 -0.03 -0.03 -0.18 0.37 -0.22 0.37 -0.06 0.04 -0.03 13 1 0.10 0.12 -0.08 -0.39 0.17 -0.05 0.05 -0.04 0.02 14 1 -0.09 -0.01 0.06 0.39 0.50 0.20 -0.05 -0.08 -0.04 15 6 0.00 -0.02 0.00 0.00 0.00 0.00 -0.02 0.02 -0.02 16 1 -0.13 0.06 0.03 0.04 -0.04 0.03 0.38 -0.32 0.14 17 1 0.11 -0.03 -0.09 0.04 0.04 0.03 0.14 0.25 0.27 18 1 0.03 0.20 -0.02 -0.01 0.00 -0.03 -0.10 -0.28 -0.19 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.02 0.00 0.00 0.02 0.03 0.00 -0.01 0.00 49 50 51 A A A Frequencies -- 1510.4243 1521.4280 3050.7408 Red. masses -- 1.0600 1.0555 1.0362 Frc consts -- 1.4248 1.4396 5.6823 IR Inten -- 9.7446 6.8308 25.7860 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 0.02 0.00 0.33 0.03 0.03 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.02 -0.01 -0.02 0.00 0.00 0.00 3 1 -0.01 0.01 -0.03 -0.11 0.08 -0.12 0.00 0.00 0.00 4 1 0.01 0.01 0.07 0.06 0.08 0.33 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.03 -0.02 -0.01 0.00 0.00 0.00 6 6 -0.01 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 7 1 0.01 -0.01 0.00 -0.07 0.01 0.00 0.00 -0.02 -0.05 8 6 0.01 -0.03 0.03 0.01 0.01 -0.01 0.00 0.00 0.00 9 1 -0.08 -0.01 -0.19 0.01 0.04 0.17 0.01 0.01 0.00 10 1 0.08 0.17 -0.08 -0.14 -0.11 0.08 0.00 0.00 -0.01 11 6 0.00 -0.03 0.03 0.00 0.00 0.00 0.04 -0.01 -0.03 12 1 0.04 -0.17 -0.51 -0.02 0.01 0.00 -0.35 -0.47 0.10 13 1 0.13 0.56 -0.32 0.03 -0.04 0.01 0.11 0.29 0.54 14 1 -0.13 0.19 0.34 -0.02 -0.03 -0.03 -0.23 0.32 -0.31 15 6 0.00 0.00 0.00 -0.03 -0.03 0.02 0.00 0.00 0.00 16 1 0.00 -0.02 0.03 -0.06 -0.08 0.26 0.00 0.00 0.00 17 1 0.05 0.02 0.00 0.52 0.09 -0.13 0.00 0.01 0.00 18 1 0.00 0.03 -0.03 -0.01 0.43 -0.32 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.02 0.03 0.00 0.01 0.02 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3056.4935 3066.6557 3071.7697 Red. masses -- 1.0827 1.0357 1.0603 Frc consts -- 5.9592 5.7390 5.8947 IR Inten -- 4.8754 11.6413 9.8603 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.01 -0.06 -0.09 0.11 0.64 0.01 -0.01 -0.05 2 6 0.00 0.00 0.00 -0.02 0.03 -0.03 0.00 0.00 0.00 3 1 0.01 0.03 0.01 -0.22 -0.42 -0.13 0.02 0.04 0.01 4 1 -0.04 0.00 0.01 0.54 -0.03 -0.11 -0.05 0.00 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.03 -0.07 0.00 0.00 -0.01 0.00 0.01 0.01 7 1 0.08 0.39 0.89 0.00 0.03 0.06 -0.01 -0.07 -0.15 8 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 -0.03 0.05 9 1 0.03 0.04 -0.01 0.02 0.03 -0.01 0.42 0.57 -0.11 10 1 -0.03 -0.09 -0.17 -0.01 -0.02 -0.05 -0.11 -0.27 -0.54 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 12 1 -0.01 -0.02 0.00 0.00 -0.01 0.00 -0.02 -0.02 0.00 13 1 0.01 0.02 0.04 0.00 0.01 0.01 0.00 0.01 0.01 14 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.05 -0.07 0.07 15 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 16 1 0.01 0.01 0.00 0.04 0.05 0.02 0.06 0.09 0.03 17 1 0.01 -0.02 0.01 0.03 -0.06 0.04 0.06 -0.15 0.09 18 1 -0.02 0.00 0.00 -0.07 0.01 0.01 -0.13 0.02 0.02 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 -- 3077.1861 3105.6406 3127.2134 Red. masses -- 1.0374 1.1015 1.1029 Frc consts -- 5.7877 6.2593 6.3547 IR Inten -- 11.7171 0.9415 34.3010 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.01 0.08 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.02 -0.04 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 4 1 0.06 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 0.00 0.00 0.01 0.01 0.04 0.09 0.01 0.02 0.06 8 6 -0.01 -0.01 0.01 -0.03 -0.05 -0.03 -0.03 -0.05 -0.03 9 1 0.12 0.17 -0.03 0.28 0.38 -0.09 0.26 0.35 -0.08 10 1 -0.03 -0.06 -0.13 0.10 0.23 0.50 0.08 0.20 0.43 11 6 0.00 0.00 0.00 0.03 0.04 0.03 -0.03 -0.06 -0.02 12 1 -0.01 -0.01 0.00 -0.28 -0.36 0.09 0.34 0.43 -0.11 13 1 0.00 0.00 0.00 -0.08 -0.21 -0.41 0.08 0.22 0.43 14 1 0.01 -0.02 0.02 -0.01 0.04 -0.02 -0.03 0.02 -0.03 15 6 -0.01 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.26 -0.38 -0.13 0.01 0.02 0.01 0.01 0.01 0.00 17 1 -0.19 0.49 -0.31 0.00 0.00 0.00 -0.01 0.01 -0.01 18 1 0.54 -0.10 -0.10 -0.03 0.01 0.01 -0.03 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 -- 3130.7660 3146.8850 3153.3951 Red. masses -- 1.1016 1.1028 1.1024 Frc consts -- 6.3615 6.4343 6.4589 IR Inten -- 25.3411 12.8845 15.8097 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.01 -0.10 0.11 0.71 0.02 -0.02 -0.12 2 6 0.00 0.00 0.00 0.04 -0.03 -0.07 0.00 0.01 0.01 3 1 0.00 0.00 0.00 0.15 0.27 0.07 -0.05 -0.10 -0.03 4 1 -0.01 0.00 0.00 -0.58 0.03 0.10 0.05 0.00 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 8 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.02 0.03 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 10 1 -0.02 -0.06 -0.11 0.00 0.01 0.02 0.01 0.02 0.04 11 6 0.02 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.21 0.25 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.06 -0.18 -0.31 0.00 0.00 0.01 0.00 0.01 0.01 14 1 -0.41 0.54 -0.52 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.07 0.06 -0.02 16 1 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.07 -0.07 -0.03 17 1 0.00 -0.01 0.00 0.03 -0.10 0.06 0.20 -0.55 0.36 18 1 0.01 0.00 0.00 0.10 -0.02 -0.02 0.67 -0.10 -0.14 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 -- 3159.5767 3171.6420 3835.1190 Red. masses -- 1.1027 1.1019 1.0685 Frc consts -- 6.4860 6.5305 9.2596 IR Inten -- 4.6377 4.2162 36.6942 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 0.01 0.10 0.00 0.00 0.01 0.00 0.00 0.00 2 6 -0.07 -0.05 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 3 1 0.34 0.68 0.20 0.06 0.13 0.04 0.00 0.00 0.00 4 1 0.55 -0.04 -0.11 0.10 -0.01 -0.02 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.01 0.02 0.00 -0.06 -0.07 0.00 0.00 0.00 0.00 16 1 -0.09 -0.13 -0.05 0.45 0.67 0.25 0.00 0.00 0.00 17 1 0.04 -0.09 0.06 -0.09 0.21 -0.14 0.00 0.00 0.00 18 1 -0.02 0.01 0.00 0.39 -0.08 -0.08 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.01 0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.99 0.13 -0.08 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 149.08138 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 976.876391853.400412289.82256 X 0.99607 -0.08850 -0.00157 Y 0.08849 0.99606 -0.00504 Z 0.00201 0.00488 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08866 0.04673 0.03783 Rotational constants (GHZ): 1.84746 0.97375 0.78816 Zero-point vibrational energy 508866.9 (Joules/Mol) 121.62212 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 88.78 124.01 149.49 199.43 260.78 (Kelvin) 308.63 315.14 334.40 359.69 380.56 442.08 464.36 492.10 500.97 561.96 616.00 699.35 857.95 970.94 1097.65 1145.03 1198.03 1318.89 1373.35 1381.70 1455.25 1470.08 1485.33 1553.43 1626.68 1647.99 1695.59 1775.15 1842.15 1882.93 1886.90 1927.24 1981.56 2018.53 2029.15 2033.42 2051.55 2055.19 2135.85 2145.16 2158.08 2164.22 2170.20 2173.16 2188.99 4389.33 4397.61 4412.23 4419.59 4427.38 4468.32 4499.36 4504.47 4527.66 4537.03 4545.92 4563.28 5517.87 Zero-point correction= 0.193817 (Hartree/Particle) Thermal correction to Energy= 0.206097 Thermal correction to Enthalpy= 0.207041 Thermal correction to Gibbs Free Energy= 0.155660 Sum of electronic and zero-point Energies= -536.987735 Sum of electronic and thermal Energies= -536.975455 Sum of electronic and thermal Enthalpies= -536.974511 Sum of electronic and thermal Free Energies= -537.025892 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 129.328 44.372 108.141 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.908 Rotational 0.889 2.981 29.807 Vibrational 127.550 38.410 36.048 Vibration 1 0.597 1.973 4.402 Vibration 2 0.601 1.959 3.745 Vibration 3 0.605 1.946 3.380 Vibration 4 0.614 1.915 2.823 Vibration 5 0.630 1.865 2.315 Vibration 6 0.644 1.819 2.005 Vibration 7 0.647 1.812 1.967 Vibration 8 0.653 1.791 1.860 Vibration 9 0.663 1.763 1.731 Vibration 10 0.671 1.738 1.632 Vibration 11 0.697 1.660 1.377 Vibration 12 0.708 1.630 1.296 Vibration 13 0.721 1.591 1.203 Vibration 14 0.726 1.579 1.174 Vibration 15 0.758 1.490 0.998 Vibration 16 0.790 1.409 0.865 Vibration 17 0.842 1.281 0.694 Vibration 18 0.954 1.040 0.456 Q Log10(Q) Ln(Q) Total Bot 0.252080D-71 -71.598461 -164.861549 Total V=0 0.355685D+18 17.551066 40.412822 Vib (Bot) 0.241695D-85 -85.616733 -197.139813 Vib (Bot) 1 0.334597D+01 0.524522 1.207756 Vib (Bot) 2 0.238693D+01 0.377840 0.870008 Vib (Bot) 3 0.197370D+01 0.295282 0.679912 Vib (Bot) 4 0.146747D+01 0.166570 0.383541 Vib (Bot) 5 0.110763D+01 0.044396 0.102225 Vib (Bot) 6 0.924239D+00 -0.034216 -0.078785 Vib (Bot) 7 0.903446D+00 -0.044098 -0.101539 Vib (Bot) 8 0.846536D+00 -0.072354 -0.166602 Vib (Bot) 9 0.780703D+00 -0.107514 -0.247560 Vib (Bot) 10 0.732686D+00 -0.135082 -0.311038 Vib (Bot) 11 0.616381D+00 -0.210150 -0.483889 Vib (Bot) 12 0.581482D+00 -0.235464 -0.542176 Vib (Bot) 13 0.542203D+00 -0.265838 -0.612115 Vib (Bot) 14 0.530498D+00 -0.275316 -0.633939 Vib (Bot) 15 0.459457D+00 -0.337755 -0.777711 Vib (Bot) 16 0.407557D+00 -0.389812 -0.897575 Vib (Bot) 17 0.342283D+00 -0.465615 -1.072118 Vib (Bot) 18 0.251359D+00 -0.599706 -1.380874 Vib (V=0) 0.341031D+04 3.532794 8.134558 Vib (V=0) 1 0.388312D+01 0.589181 1.356639 Vib (V=0) 2 0.293874D+01 0.468161 1.077980 Vib (V=0) 3 0.253605D+01 0.404158 0.930609 Vib (V=0) 4 0.205031D+01 0.311820 0.717993 Vib (V=0) 5 0.171526D+01 0.234329 0.539563 Vib (V=0) 6 0.155082D+01 0.190561 0.438782 Vib (V=0) 7 0.153258D+01 0.185422 0.426950 Vib (V=0) 8 0.148317D+01 0.171191 0.394182 Vib (V=0) 9 0.142709D+01 0.154452 0.355638 Vib (V=0) 10 0.138703D+01 0.142087 0.327168 Vib (V=0) 11 0.129368D+01 0.111826 0.257490 Vib (V=0) 12 0.126689D+01 0.102739 0.236565 Vib (V=0) 13 0.123755D+01 0.092564 0.213136 Vib (V=0) 14 0.122899D+01 0.089549 0.206194 Vib (V=0) 15 0.117904D+01 0.071530 0.164704 Vib (V=0) 16 0.114506D+01 0.058828 0.135457 Vib (V=0) 17 0.110594D+01 0.043730 0.100691 Vib (V=0) 18 0.105963D+01 0.025153 0.057916 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.715468D+08 7.854590 18.085863 Rotational 0.728873D+06 5.862652 13.499255 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000002546 -0.000001515 -0.000006128 2 6 0.000005803 -0.000008956 0.000004894 3 1 0.000002252 0.000009152 0.000001994 4 1 -0.000006977 -0.000000144 0.000003886 5 6 -0.000006976 -0.000014699 -0.000009808 6 6 0.000027661 0.000026406 0.000025693 7 1 0.000003405 0.000006667 -0.000006222 8 6 -0.000002729 -0.000014597 0.000006877 9 1 -0.000002451 -0.000008052 0.000002360 10 1 0.000004977 0.000003393 0.000002153 11 6 -0.000001081 0.000003823 -0.000008620 12 1 0.000005166 0.000005647 0.000000230 13 1 -0.000000688 -0.000004484 -0.000004829 14 1 -0.000000122 -0.000004107 0.000005905 15 6 -0.000005224 -0.000001745 -0.000003156 16 1 0.000002798 0.000007426 0.000004213 17 1 -0.000002020 -0.000003258 0.000002516 18 1 -0.000008618 0.000004425 0.000004123 19 8 -0.000042935 0.000005440 0.000011558 20 8 0.000029631 -0.000003447 -0.000009047 21 8 0.000016438 0.000002984 -0.000028139 22 8 -0.000045425 0.000007395 0.000015211 23 1 0.000024568 -0.000017754 -0.000015661 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045425 RMS 0.000012833 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000041996 RMS 0.000008219 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 --- 0.00173 0.00197 0.00303 0.00400 0.00448 Eigenvalues --- 0.00620 0.00658 0.01481 0.03512 0.03652 Eigenvalues --- 0.03887 0.04265 0.04401 0.04490 0.04514 Eigenvalues --- 0.04539 0.04608 0.04692 0.05704 0.06877 Eigenvalues --- 0.06999 0.07515 0.07743 0.10698 0.12242 Eigenvalues --- 0.12356 0.12711 0.13605 0.14131 0.14259 Eigenvalues --- 0.14747 0.15206 0.15954 0.18068 0.18412 Eigenvalues --- 0.18757 0.19858 0.21216 0.21610 0.22310 Eigenvalues --- 0.28504 0.28964 0.29406 0.30391 0.31839 Eigenvalues --- 0.32283 0.32925 0.33655 0.33820 0.34061 Eigenvalues --- 0.34208 0.34297 0.34455 0.34683 0.34760 Eigenvalues --- 0.34799 0.34971 0.35129 0.35466 0.36523 Eigenvalues --- 0.45869 0.52730 0.53528 Angle between quadratic step and forces= 71.74 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016601 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05873 0.00001 0.00000 0.00002 0.00002 2.05875 R2 2.05533 0.00001 0.00000 0.00003 0.00003 2.05536 R3 2.05671 0.00001 0.00000 0.00002 0.00002 2.05673 R4 2.86547 -0.00001 0.00000 -0.00001 -0.00001 2.86546 R5 2.92253 0.00003 0.00000 0.00007 0.00007 2.92260 R6 2.86623 0.00001 0.00000 0.00003 0.00003 2.86626 R7 2.80627 0.00000 0.00000 0.00000 0.00000 2.80628 R8 2.06849 0.00000 0.00000 0.00002 0.00002 2.06851 R9 2.87341 0.00002 0.00000 0.00004 0.00004 2.87345 R10 2.68479 0.00000 0.00000 -0.00003 -0.00003 2.68476 R11 2.06155 0.00001 0.00000 0.00002 0.00002 2.06157 R12 2.06040 0.00000 0.00000 0.00002 0.00002 2.06042 R13 2.87777 0.00001 0.00000 0.00003 0.00003 2.87779 R14 2.06048 0.00001 0.00000 0.00002 0.00002 2.06050 R15 2.06141 0.00001 0.00000 0.00002 0.00002 2.06143 R16 2.05822 0.00001 0.00000 0.00002 0.00002 2.05824 R17 2.05440 0.00001 0.00000 0.00003 0.00003 2.05443 R18 2.05697 0.00000 0.00000 0.00002 0.00002 2.05698 R19 2.05564 0.00001 0.00000 0.00003 0.00003 2.05567 R20 2.44971 -0.00003 0.00000 -0.00007 -0.00007 2.44964 R21 2.69790 -0.00001 0.00000 0.00003 0.00003 2.69793 R22 1.81801 0.00002 0.00000 0.00005 0.00005 1.81805 A1 1.89185 0.00000 0.00000 0.00000 0.00000 1.89185 A2 1.90481 0.00000 0.00000 0.00002 0.00002 1.90483 A3 1.93920 0.00000 0.00000 0.00001 0.00001 1.93921 A4 1.90370 0.00000 0.00000 -0.00002 -0.00002 1.90368 A5 1.91511 0.00000 0.00000 0.00002 0.00002 1.91513 A6 1.90878 0.00000 0.00000 -0.00004 -0.00004 1.90874 A7 1.94484 -0.00001 0.00000 -0.00002 -0.00002 1.94482 A8 1.95674 0.00000 0.00000 -0.00004 -0.00004 1.95669 A9 1.88461 0.00000 0.00000 -0.00002 -0.00002 1.88459 A10 2.01624 0.00001 0.00000 0.00003 0.00003 2.01627 A11 1.75266 0.00000 0.00000 0.00006 0.00006 1.75273 A12 1.89270 0.00000 0.00000 0.00000 0.00000 1.89270 A13 1.84662 0.00000 0.00000 -0.00006 -0.00006 1.84655 A14 2.00988 0.00001 0.00000 0.00003 0.00003 2.00990 A15 1.95801 0.00000 0.00000 0.00004 0.00004 1.95805 A16 1.89975 0.00000 0.00000 -0.00003 -0.00003 1.89972 A17 1.75437 -0.00001 0.00000 -0.00009 -0.00009 1.75428 A18 1.97146 0.00000 0.00000 0.00008 0.00008 1.97154 A19 1.88158 0.00000 0.00000 0.00002 0.00002 1.88160 A20 1.90778 0.00000 0.00000 0.00001 0.00001 1.90779 A21 1.96548 -0.00001 0.00000 -0.00004 -0.00004 1.96545 A22 1.86115 0.00000 0.00000 0.00003 0.00003 1.86118 A23 1.91916 0.00000 0.00000 0.00000 0.00000 1.91916 A24 1.92527 0.00000 0.00000 -0.00002 -0.00002 1.92525 A25 1.94590 0.00000 0.00000 0.00001 0.00001 1.94591 A26 1.93817 0.00000 0.00000 0.00001 0.00001 1.93819 A27 1.93502 -0.00001 0.00000 -0.00005 -0.00005 1.93497 A28 1.87470 0.00000 0.00000 0.00003 0.00003 1.87472 A29 1.88425 0.00000 0.00000 0.00000 0.00000 1.88425 A30 1.88314 0.00000 0.00000 0.00000 0.00000 1.88314 A31 1.90847 0.00000 0.00000 0.00001 0.00001 1.90847 A32 1.94549 0.00000 0.00000 -0.00001 -0.00001 1.94548 A33 1.91252 0.00000 0.00000 0.00004 0.00004 1.91256 A34 1.89892 0.00000 0.00000 0.00001 0.00001 1.89893 A35 1.90550 0.00000 0.00000 -0.00003 -0.00003 1.90547 A36 1.89249 0.00000 0.00000 -0.00001 -0.00001 1.89248 A37 1.98052 0.00001 0.00000 0.00003 0.00003 1.98055 A38 1.91517 -0.00003 0.00000 -0.00009 -0.00009 1.91508 A39 1.76953 -0.00004 0.00000 -0.00019 -0.00019 1.76935 D1 0.84068 0.00000 0.00000 -0.00014 -0.00014 0.84054 D2 3.13109 0.00000 0.00000 -0.00015 -0.00015 3.13094 D3 -1.06819 0.00000 0.00000 -0.00019 -0.00019 -1.06838 D4 -1.25116 0.00000 0.00000 -0.00016 -0.00016 -1.25132 D5 1.03925 0.00000 0.00000 -0.00017 -0.00017 1.03908 D6 3.12316 0.00000 0.00000 -0.00021 -0.00021 3.12295 D7 2.94452 0.00000 0.00000 -0.00013 -0.00013 2.94439 D8 -1.04825 0.00000 0.00000 -0.00014 -0.00014 -1.04839 D9 1.03566 0.00000 0.00000 -0.00018 -0.00018 1.03548 D10 -1.18754 0.00000 0.00000 -0.00010 -0.00010 -1.18764 D11 2.99678 0.00000 0.00000 -0.00003 -0.00003 2.99675 D12 0.70931 -0.00001 0.00000 -0.00022 -0.00022 0.70909 D13 2.83616 0.00000 0.00000 -0.00005 -0.00005 2.83611 D14 0.73730 0.00001 0.00000 0.00002 0.00002 0.73732 D15 -1.55018 -0.00001 0.00000 -0.00017 -0.00017 -1.55034 D16 0.80501 0.00000 0.00000 -0.00010 -0.00010 0.80491 D17 -1.29385 0.00000 0.00000 -0.00003 -0.00003 -1.29388 D18 2.70186 -0.00001 0.00000 -0.00022 -0.00022 2.70164 D19 -1.16362 0.00000 0.00000 -0.00032 -0.00032 -1.16394 D20 3.01926 0.00000 0.00000 -0.00033 -0.00033 3.01893 D21 0.92432 0.00000 0.00000 -0.00033 -0.00033 0.92399 D22 1.09006 0.00000 0.00000 -0.00036 -0.00036 1.08970 D23 -1.01024 -0.00001 0.00000 -0.00037 -0.00037 -1.01061 D24 -3.10518 -0.00001 0.00000 -0.00038 -0.00038 -3.10556 D25 3.04041 0.00000 0.00000 -0.00027 -0.00027 3.04014 D26 0.94011 0.00000 0.00000 -0.00027 -0.00027 0.93983 D27 -1.15483 0.00000 0.00000 -0.00028 -0.00028 -1.15511 D28 -1.13882 0.00000 0.00000 -0.00012 -0.00012 -1.13893 D29 3.10651 0.00001 0.00000 -0.00011 -0.00011 3.10640 D30 0.98519 -0.00001 0.00000 -0.00018 -0.00018 0.98501 D31 0.84506 0.00000 0.00000 -0.00010 -0.00010 0.84496 D32 -1.17150 -0.00001 0.00000 -0.00015 -0.00015 -1.17166 D33 2.96528 0.00000 0.00000 -0.00011 -0.00011 2.96516 D34 -1.22440 0.00000 0.00000 -0.00002 -0.00002 -1.22441 D35 3.04223 0.00000 0.00000 -0.00006 -0.00006 3.04216 D36 0.89582 0.00000 0.00000 -0.00003 -0.00003 0.89579 D37 3.12607 0.00001 0.00000 0.00006 0.00006 3.12614 D38 1.10951 0.00000 0.00000 0.00002 0.00002 1.10952 D39 -1.03690 0.00001 0.00000 0.00005 0.00005 -1.03684 D40 1.21268 0.00001 0.00000 0.00011 0.00011 1.21279 D41 -3.11547 0.00000 0.00000 0.00001 0.00001 -3.11546 D42 -1.09410 0.00000 0.00000 -0.00004 -0.00004 -1.09414 D43 1.03534 0.00000 0.00000 0.00014 0.00014 1.03548 D44 -1.05460 0.00000 0.00000 0.00009 0.00009 -1.05451 D45 3.13524 0.00000 0.00000 0.00011 0.00011 3.13535 D46 3.13404 0.00000 0.00000 0.00014 0.00014 3.13418 D47 1.04411 0.00000 0.00000 0.00009 0.00009 1.04420 D48 -1.04924 0.00000 0.00000 0.00011 0.00011 -1.04913 D49 -1.10125 0.00000 0.00000 0.00016 0.00016 -1.10109 D50 3.09200 0.00000 0.00000 0.00011 0.00011 3.09211 D51 0.99865 0.00000 0.00000 0.00014 0.00014 0.99879 D52 1.93122 0.00000 0.00000 -0.00009 -0.00009 1.93113 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000905 0.001800 YES RMS Displacement 0.000166 0.001200 YES Predicted change in Energy=-1.796959D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0894 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0876 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0884 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5163 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5465 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5167 -DE/DX = 0.0 ! ! R7 R(5,19) 1.485 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0946 -DE/DX = 0.0 ! ! R9 R(6,8) 1.5205 -DE/DX = 0.0 ! ! R10 R(6,21) 1.4207 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0909 -DE/DX = 0.0 ! ! R12 R(8,10) 1.0903 -DE/DX = 0.0 ! ! R13 R(8,11) 1.5228 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0904 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0909 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0892 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0871 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0885 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0878 -DE/DX = 0.0 ! ! R20 R(19,20) 1.2963 -DE/DX = 0.0 ! ! R21 R(21,22) 1.4277 -DE/DX = 0.0 ! ! R22 R(22,23) 0.962 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.395 -DE/DX = 0.0 ! ! A2 A(1,2,4) 109.1375 -DE/DX = 0.0 ! ! A3 A(1,2,5) 111.108 -DE/DX = 0.0 ! ! A4 A(3,2,4) 109.0739 -DE/DX = 0.0 ! ! A5 A(3,2,5) 109.7278 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.3648 -DE/DX = 0.0 ! ! A7 A(2,5,6) 111.4313 -DE/DX = 0.0 ! ! A8 A(2,5,15) 112.1127 -DE/DX = 0.0 ! ! A9 A(2,5,19) 107.98 -DE/DX = 0.0 ! ! A10 A(6,5,15) 115.5219 -DE/DX = 0.0 ! ! A11 A(6,5,19) 100.4202 -DE/DX = 0.0 ! ! A12 A(15,5,19) 108.4438 -DE/DX = 0.0 ! ! A13 A(5,6,7) 105.8034 -DE/DX = 0.0 ! ! A14 A(5,6,8) 115.1575 -DE/DX = 0.0 ! ! A15 A(5,6,21) 112.1856 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.8479 -DE/DX = 0.0 ! ! A17 A(7,6,21) 100.5181 -DE/DX = 0.0 ! ! A18 A(8,6,21) 112.9563 -DE/DX = 0.0 ! ! A19 A(6,8,9) 107.8069 -DE/DX = 0.0 ! ! A20 A(6,8,10) 109.3076 -DE/DX = 0.0 ! ! A21 A(6,8,11) 112.6137 -DE/DX = 0.0 ! ! A22 A(9,8,10) 106.6362 -DE/DX = 0.0 ! ! A23 A(9,8,11) 109.9599 -DE/DX = 0.0 ! ! A24 A(10,8,11) 110.3099 -DE/DX = 0.0 ! ! A25 A(8,11,12) 111.4919 -DE/DX = 0.0 ! ! A26 A(8,11,13) 111.0491 -DE/DX = 0.0 ! ! A27 A(8,11,14) 110.8682 -DE/DX = 0.0 ! ! A28 A(12,11,13) 107.4122 -DE/DX = 0.0 ! ! A29 A(12,11,14) 107.9597 -DE/DX = 0.0 ! ! A30 A(13,11,14) 107.8962 -DE/DX = 0.0 ! ! A31 A(5,15,16) 109.347 -DE/DX = 0.0 ! ! A32 A(5,15,17) 111.4683 -DE/DX = 0.0 ! ! A33 A(5,15,18) 109.5794 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.8004 -DE/DX = 0.0 ! ! A35 A(16,15,18) 109.1772 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.4315 -DE/DX = 0.0 ! ! A37 A(5,19,20) 113.4754 -DE/DX = 0.0 ! ! A38 A(6,21,22) 109.7314 -DE/DX = 0.0 ! ! A39 A(21,22,23) 101.3867 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 48.1671 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) 179.3983 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -61.2027 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -71.6863 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 59.5448 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 178.9438 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 168.7087 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -60.0602 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 59.3389 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -68.0409 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) 171.7031 -DE/DX = 0.0 ! ! D12 D(2,5,6,21) 40.6405 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 162.5 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 42.244 -DE/DX = 0.0 ! ! D15 D(15,5,6,21) -88.8185 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 46.1237 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -74.1323 -DE/DX = 0.0 ! ! D18 D(19,5,6,21) 154.8052 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -66.6706 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 172.9908 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 52.9597 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 62.4558 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -57.8827 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -177.9139 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 174.2027 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 53.8641 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -66.167 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -65.2493 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 177.9898 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 56.4471 -DE/DX = 0.0 ! ! D31 D(5,6,8,9) 48.4183 -DE/DX = 0.0 ! ! D32 D(5,6,8,10) -67.1222 -DE/DX = 0.0 ! ! D33 D(5,6,8,11) 169.8978 -DE/DX = 0.0 ! ! D34 D(7,6,8,9) -70.1527 -DE/DX = 0.0 ! ! D35 D(7,6,8,10) 174.3067 -DE/DX = 0.0 ! ! D36 D(7,6,8,11) 51.3267 -DE/DX = 0.0 ! ! D37 D(21,6,8,9) 179.1108 -DE/DX = 0.0 ! ! D38 D(21,6,8,10) 63.5702 -DE/DX = 0.0 ! ! D39 D(21,6,8,11) -59.4098 -DE/DX = 0.0 ! ! D40 D(5,6,21,22) 69.4815 -DE/DX = 0.0 ! ! D41 D(7,6,21,22) -178.5033 -DE/DX = 0.0 ! ! D42 D(8,6,21,22) -62.6873 -DE/DX = 0.0 ! ! D43 D(6,8,11,12) 59.3205 -DE/DX = 0.0 ! ! D44 D(6,8,11,13) -60.4239 -DE/DX = 0.0 ! ! D45 D(6,8,11,14) 179.6361 -DE/DX = 0.0 ! ! D46 D(9,8,11,12) 179.5675 -DE/DX = 0.0 ! ! D47 D(9,8,11,13) 59.8231 -DE/DX = 0.0 ! ! D48 D(9,8,11,14) -60.1169 -DE/DX = 0.0 ! ! D49 D(10,8,11,12) -63.0971 -DE/DX = 0.0 ! ! D50 D(10,8,11,13) 177.1585 -DE/DX = 0.0 ! ! D51 D(10,8,11,14) 57.2184 -DE/DX = 0.0 ! ! D52 D(6,21,22,23) 110.6506 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-NODE231\Freq\UwB97XD\Aug-CC-pVTZ\C6H13O4(2)\ROOT\30-Nov-2017\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Freq\\Titel\\0,2\H,-1.352359801,1.0974137851,-1.9184316746\C,-1.49592 84713,1.2972768829,-0.8571531974\H,-1.0259424623,2.249146509,-0.620505 8741\H,-2.5618204044,1.3651354096,-0.6478538011\C,-0.8855362074,0.1997 732085,-0.0073326788\C,0.5556718523,-0.130511943,-0.4607662676\H,0.458 9341472,-0.5928645,-1.4481940935\C,1.3196292202,-1.0767236425,0.451979 5003\H,0.6735436309,-1.9297461849,0.6642167841\H,1.5086614548,-0.58338 63353,1.4057483954\C,2.6275072995,-1.5556899291,-0.1637415732\H,3.2903 091101,-0.7208850117,-0.3932595296\H,2.4478561331,-2.0953361658,-1.094 5846951\H,3.1536320509,-2.2253979507,0.5151989598\C,-1.0597543272,0.46 28028779,1.4762373375\H,-0.4780163256,1.3369877141,1.7577761024\H,-0.7 291638375,-0.3855553233,2.0727535707\H,-2.1096657297,0.6473151234,1.69 29191492\O,-1.5711055881,-1.0742241111,-0.3422939586\O,-2.82593937,-1. 086387139,-0.0171524667\O,1.2945847272,1.0367950053,-0.792240666\O,1.5 662782245,1.7875367853,0.3913137329\H,2.5171366737,1.6691329354,0.4772 539439\\Version=EM64L-G09RevD.01\State=2-A\HF=-537.1815517\S2=0.754621 \S2-1=0.\S2A=0.750014\RMSD=4.145e-10\RMSF=1.283e-05\ZeroPoint=0.193817 2\Thermal=0.2060969\Dipole=1.133248,0.1796087,0.3451903\DipoleDeriv=0. 0766789,0.0203398,0.0377888,0.0201971,0.0472469,-0.048643,0.0099834,-0 .0014966,-0.1140068,-0.0920648,0.0504829,-0.0487496,-0.0066582,-0.0570 375,0.0344439,-0.0459125,0.0441884,0.0133299,0.0882593,-0.0689707,-0.0 214681,-0.0637595,-0.0406692,-0.0175642,-0.0150419,-0.0380413,0.052424 2,-0.0830952,0.0536038,0.0111627,0.0101394,0.073163,0.0091932,0.039470 6,0.0080183,0.0541355,0.4050169,0.0692343,0.0584515,0.1920504,0.396810 7,-0.0139609,0.0691318,0.0485594,0.3696022,0.5383188,0.0935907,-0.0080 872,0.1087979,0.4722734,-0.0984855,-0.0492687,-0.1818301,0.1736533,0.0 303651,-0.0270052,0.0005739,-0.0214168,-0.0055075,-0.0441685,0.0000762 ,-0.0173228,-0.0715077,-0.0089702,0.0372916,-0.0578512,-0.0126769,0.01 0737,0.0544981,0.014216,0.0748814,0.0297754,-0.0178264,-0.0589411,0.04 20998,-0.0813229,-0.030801,0.034142,0.0395166,0.0239947,0.0564369,0.01 96994,0.0257232,-0.0139909,0.0115629,0.0231668,-0.0850751,-0.0086232,- 0.0521378,-0.0740669,0.028849,0.0241897,0.0264161,0.046446,0.0853492,0 .001837,-0.0101032,0.0134878,0.087279,-0.0325749,-0.063563,0.0312823,- 0.129164,-0.063254,0.0256367,0.044188,0.0033962,0.0479676,0.0253083,-0 .0266875,-0.0531982,0.0064189,0.0195781,-0.0747346,0.0112212,-0.098950 5,-0.0869894,-0.031643,0.0833471,-0.034724,0.0997155,-0.0218764,0.0634 247,-0.0679231,0.0880249,-0.0135559,-0.0677893,-0.0253578,0.0344574,-0 .0428613,-0.00766,-0.0019631,0.0236509,-0.0464182,-0.1100617,0.0770919 ,-0.0612243,-0.0445135,-0.0602737,-0.0118567,-0.0309264,-0.0460464,-0. 0177559,0.063679,0.0725034,0.0451881,-0.0444164,0.0520485,-0.0449908,0 .0872794,-0.04334,0.0551731,-0.0143805,-0.0749406,0.0564504,0.0639425, 0.0379477,0.077323,0.0009899,0.0137106,0.0001979,0.0578818,-0.490067,- 0.0360735,0.057936,-0.017033,-0.2612067,-0.0151811,0.0489498,-0.023082 6,-0.2072688,0.0029652,-0.0970644,-0.0912898,-0.0626575,-0.2209436,-0. 0081412,-0.0718506,0.0061752,-0.1456207,-0.4505406,0.0207702,0.0775795 ,-0.0112108,-0.3595882,0.1159713,0.0978197,0.2073071,-0.1260605,-0.209 2691,-0.184043,-0.0341671,-0.1570752,-0.3995153,0.0377537,-0.0691512,- 0.0504384,-0.2809122,0.1937248,0.0687187,0.0107653,0.0807856,0.3192587 ,-0.0263263,0.0153261,-0.0459302,0.2382663\Polar=105.7523829,0.7279128 ,91.1057249,0.1277174,1.1645829,83.8666165\PG=C01 [X(C6H13O4)]\NImag=0 \\0.05326218,-0.01085874,0.06002018,-0.03796532,0.05241102,0.32803593, -0.05376474,0.00780598,0.03532444,0.57449957,0.00875544,-0.05812503,-0 .04935835,0.03585779,0.53142493,0.03714812,-0.05195252,-0.30121663,-0. 02730696,0.04555293,0.56091027,0.00143871,0.00545023,0.00123302,-0.097 49798,-0.10635172,-0.02746792,0.10418065,-0.00172303,-0.00389957,-0.00 048181,-0.10346122,-0.25711853,-0.05175180,0.11353091,0.27844225,-0.01 400009,-0.02763585,-0.00520468,-0.02761133,-0.05365194,-0.06093884,0.0 3064708,0.05578568,0.06305533,-0.00157119,-0.00022288,-0.00019164,-0.3 0820556,0.01676620,0.05180008,-0.01097352,0.00183109,0.00246695,0.3342 9145,0.00654552,-0.00146084,-0.00099714,0.01355459,-0.04629700,-0.0037 8965,-0.02761528,0.00393776,0.00661296,-0.01868899,0.04952216,0.030738 55,-0.00114174,-0.00407439,0.05360594,-0.00366786,-0.05985412,-0.00764 922,0.00127401,0.00034013,-0.05606516,0.00121630,0.06140394,0.00065386 ,-0.00411178,0.00249224,-0.10238495,0.03271347,-0.02706077,0.00539003, -0.01149599,0.00981483,-0.01459271,0.02678476,-0.02012246,0.47786955,- 0.00455548,0.00405556,-0.00489944,0.03894840,-0.12323195,0.04657741,0. 01164509,-0.01951054,0.01388408,0.00172248,-0.00440709,0.00024915,-0.0 7124054,0.42307959,-0.01356689,0.02513321,-0.01875345,-0.02776192,0.04 706910,-0.12050131,0.00353196,-0.00703594,0.00360968,0.00335448,-0.004 81925,0.00287753,-0.03072029,-0.01721219,0.51259193,0.00032339,-0.0004 5025,0.00134631,-0.01739144,0.01002765,-0.00017648,0.00029496,-0.00067 274,0.00002469,0.00019547,0.00041683,0.00002691,-0.14237995,0.03008311 ,0.01870363,0.47507477,-0.00020681,0.00117670,-0.00020833,0.02599033,- 0.00408123,-0.00565851,0.00039257,-0.00113294,-0.00069454,0.00099507,- 0.00435211,0.00268455,0.03521412,-0.08203071,-0.00618459,-0.00365998,0 .47780347,-0.00123197,0.00045811,-0.00010567,-0.01841232,0.00247762,0. 00601471,0.00041114,0.00020194,0.00013424,-0.00193590,0.00387732,-0.00 213570,0.02279816,-0.01200868,-0.09365645,0.02203088,0.04084609,0.6147 7204,-0.00020282,0.00029342,-0.00070595,0.00088916,-0.00046826,0.00097 610,-0.00010117,-0.00010129,-0.00002229,0.00004163,-0.00023784,-0.0003 1155,-0.00045654,0.01340142,0.02851536,-0.04903534,-0.00491245,-0.0150 2224,0.06242016,0.00042300,-0.00029302,0.00041427,-0.00020807,0.000013 93,-0.00082126,-0.00003633,0.00009300,0.00004397,-0.00003712,0.0001130 8,0.00026842,0.00221016,-0.00265229,-0.00891012,-0.00696458,-0.0889974 7,-0.09000866,0.01258598,0.11105598,0.00005359,-0.00032167,0.00045442, -0.00032392,0.00053574,0.00064954,-0.00011040,0.00017399,0.00009031,0. 00003146,0.00007380,0.00016314,0.00068951,-0.00454975,-0.01205355,-0.0 1888243,-0.09878123,-0.25890917,0.02131583,0.10478917,0.27875180,0.000 13941,-0.00022566,-0.00001484,-0.00454021,-0.00075080,0.00216472,-0.00 000462,0.00013401,0.00011115,-0.00048449,0.00135666,-0.00082289,-0.015 01299,0.01878676,-0.01742604,-0.11334462,0.03530308,-0.04162118,-0.002 35652,0.00437066,-0.00309804,0.51681134,0.00004691,-0.00017008,0.00027 693,-0.00038792,0.00036491,-0.00017174,-0.00011288,0.00010406,0.000124 06,-0.00015305,0.00025372,0.00020774,0.00894988,-0.00233890,0.00208500 ,0.03226360,-0.10838157,0.03098077,-0.00476911,0.00919459,-0.00716902, 0.06271257,0.54847803,0.00011762,-0.00010295,0.00027198,0.00383208,0.0 0036429,-0.00114005,-0.00019468,0.00004381,-0.00001055,0.00059439,-0.0 0087530,0.00081804,0.00326176,-0.00887419,0.00964785,-0.03370785,0.034 79247,-0.12797135,-0.01548970,0.01959906,-0.01929981,-0.00081867,0.029 22736,0.55432183,0.00000928,0.00002008,-0.00000413,0.00021353,-0.00008 338,-0.00010630,0.00002287,-0.00006412,0.00000808,0.00002801,-0.000066 24,0.00003216,0.00048099,0.00009342,0.00056412,0.00983820,0.01144452,- 0.00069522,0.00046689,-0.00054027,0.00020646,-0.13725100,-0.12268904,0 .02799535,0.15360306,-0.00006561,0.00001474,-0.00007383,-0.00006129,-0 .00003304,-0.00009514,-0.00007249,0.00009535,0.00001830,0.00004869,0.0 0002669,-0.00002158,-0.00026448,-0.00092992,0.00052698,-0.01354519,-0. 01593539,0.00063569,-0.00002850,0.00055943,0.00017829,-0.12076562,-0.2 1268865,0.04004120,0.12991897,0.23097894,0.00001112,0.00005034,-0.0000 3148,0.00013289,-0.00007389,-0.00015516,0.00002709,-0.00008517,-0.0000 0123,-0.00000146,-0.00005967,0.00003452,0.00021668,0.00019954,0.000708 23,0.01355588,0.01567018,-0.00335309,0.00043208,-0.00063603,0.00019975 ,0.02704021,0.03859551,-0.05724194,-0.03268372,-0.04377002,0.06028615, 0.00008117,-0.00009965,0.00016486,-0.00011354,0.00013603,0.00027273,0. 00001532,0.00003798,-0.00001894,-0.00006673,0.00004882,0.00002513,0.00 076982,-0.00080385,-0.00099439,-0.00409632,-0.00940258,-0.01524997,-0. 00101034,0.00265257,-0.00153280,-0.05759906,-0.02148547,-0.04239024,-0 .00386830,-0.00756454,-0.01667463,0.06635857,-0.00003086,0.00004021,-0 .00005428,-0.00006664,-0.00001240,0.00003724,0.00003633,-0.00004212,-0 .00002499,0.00000133,-0.00002833,-0.00006248,-0.00065316,0.00029846,-0 .00016669,0.00456634,0.01108247,0.02032303,0.00192739,-0.00254724,0.00 270125,-0.02278769,-0.10278999,-0.10504645,-0.00428174,-0.01130944,-0. 02298183,0.02057198,0.11127457,0.00003571,-0.00004539,0.00014494,-0.00 018003,0.00001364,0.00005192,-0.00003482,0.00004896,0.00000540,-0.0000 5794,0.00009444,0.00001243,0.00087647,0.00003179,-0.00069560,-0.005277 28,-0.00897791,-0.02066377,-0.00175741,0.00287491,-0.00138701,-0.04240 299,-0.10354676,-0.24770646,0.00112387,0.00279582,0.00622974,0.0446632 5,0.11508286,0.27089298,0.00000244,0.00000330,0.00000231,-0.00054280,- 0.00009731,0.00029892,0.00003567,-0.00001114,-0.00001546,-0.00006628,0 .00014051,-0.00010704,0.00055921,0.00126777,-0.00142824,-0.02018701,0. 01151161,0.00325367,0.00048963,-0.00073523,0.00101977,-0.16699541,0.02 943390,0.04311921,-0.01847952,0.00842560,0.00874737,0.00479003,-0.0012 3889,-0.00176646,0.50546901,-0.00003418,0.00003552,-0.00000573,0.00105 970,0.00014662,-0.00038409,-0.00001676,0.00000414,-0.00002734,0.000165 90,-0.00028604,0.00019498,0.00038700,-0.00270822,0.00271260,0.02283401 ,-0.00935049,-0.00829471,-0.00117365,0.00112986,-0.00061779,0.03013385 ,-0.09166362,-0.01566633,-0.02223539,0.01056473,0.01077385,0.01515816, -0.00492526,-0.00587920,0.02210377,0.56463475,0.00005611,-0.00005443,0 .00000746,-0.00165376,-0.00015059,0.00073110,0.00005546,-0.00000531,0. 00000634,-0.00030767,0.00044992,-0.00031510,-0.00103539,0.00401423,-0. 00398549,-0.01996436,0.00463872,0.01047835,-0.00109875,0.00073230,0.00 122038,0.04473826,-0.01591651,-0.10326839,0.00603343,-0.00291087,-0.00 305221,0.02723903,-0.00814138,-0.01045931,0.03627123,-0.01683217,0.560 90667,-0.00002841,-0.00000462,-0.00002985,0.00001000,-0.00001624,-0.00 001545,-0.00003677,0.00006026,0.00000895,0.00002643,0.00002233,-0.0000 0755,-0.00002657,-0.00016326,0.00013863,-0.00029609,-0.00248754,0.0008 2079,-0.00003783,0.00008267,-0.00013263,-0.01806798,-0.02261449,0.0051 2005,-0.00433962,0.00289894,0.00248041,0.00119709,0.00010296,-0.000089 87,-0.14186560,-0.12226771,0.03183517,0.15562176,0.00000349,-0.0000086 9,-0.00000057,-0.00007762,-0.00000071,0.00004134,0.00000592,0.00000116 ,0.00000448,-0.00002096,0.00002057,-0.00001705,0.00000732,0.00012034,- 0.00021669,-0.00037494,0.00014157,0.00065374,-0.00004233,-0.00007663,0 .00006277,0.00728116,0.01063467,-0.00255243,0.00280479,0.00008149,-0.0 0078898,-0.00083346,0.00065618,0.00047172,-0.12360331,-0.20697216,0.04 100870,0.13373917,0.22343658,-0.00000539,-0.00000523,0.00000117,0.0000 1256,0.00001093,0.00000256,0.00000403,-0.00001037,0.00000642,0.0000039 7,-0.00000607,-0.00000274,-0.00004536,0.00012826,-0.00003346,-0.000598 11,0.00035117,-0.00003858,-0.00001964,-0.00014937,0.00001232,0.0085473 2,0.01121224,-0.00319084,0.00243306,-0.00127961,-0.00048194,-0.0003981 8,0.00049174,0.00005130,0.03255720,0.04148984,-0.05889748,-0.03841994, -0.04490544,0.05985546,-0.00001008,0.00001796,-0.00002225,0.00005732,- 0.00000987,-0.00006692,-0.00000528,-0.00000767,0.00000213,0.00002094,- 0.00001834,0.00001700,-0.00002776,-0.00029058,0.00013197,0.00180219,-0 .00031496,0.00161961,-0.00015784,-0.00000262,-0.00080575,0.00486557,0. 01602737,0.02661260,0.00133251,-0.00056564,-0.00033259,-0.00512995,0.0 0212342,0.00231102,-0.05621293,-0.02404120,-0.04193209,-0.00397695,-0. 00838063,-0.01717801,0.06102645,0.00001892,-0.00001067,0.00002876,-0.0 0000318,-0.00000821,-0.00000323,-0.00000423,0.00000876,-0.00000076,-0. 00000834,0.00000858,0.00000646,0.00013118,0.00017361,0.00009684,-0.000 89936,0.00014163,-0.00135555,0.00060233,-0.00026867,0.00047494,-0.0014 8901,-0.00557715,-0.00820701,0.00011749,0.00056681,0.00057510,0.002015 05,0.00044468,-0.00050838,-0.02341200,-0.11281132,-0.11115263,-0.00415 824,-0.01226755,-0.02217050,0.02376304,0.11826545,-0.00000400,-0.00000 623,0.00001656,0.00006826,0.00001746,-0.00000055,-0.00000698,0.0000156 7,-0.00000606,0.00001167,-0.00001668,0.00000392,0.00000660,0.00003473, 0.00014981,-0.00081207,0.00104348,0.00065337,0.00036803,-0.00054864,0. 00051332,-0.00197167,-0.00636660,-0.01222421,-0.00000308,0.00036305,0. 00005685,0.00281995,-0.00028105,0.00022774,-0.04061551,-0.11109848,-0. 23877684,0.00113184,0.00405387,0.00682027,0.04203194,0.12356882,0.2588 2657,0.00002498,-0.00002466,-0.00000484,-0.00061492,-0.00008453,0.0002 7154,0.00002196,0.00000785,0.00001343,-0.00010357,0.00017595,-0.000118 40,0.00005238,0.00140040,-0.00134605,-0.00535742,0.00028744,0.00440434 ,0.00016852,-0.00026358,0.00033762,-0.01372047,0.01755852,-0.01941516, 0.00064991,-0.00071973,-0.00065848,0.00118022,-0.00006146,0.00018886,- 0.10694866,0.07770796,-0.08037619,0.01032803,-0.01169711,0.01338843,-0 .00341753,0.00324325,-0.00318947,0.11695946,-0.00002105,0.00000756,-0. 00000826,0.00027989,0.00003035,-0.00012738,-0.00002636,0.00002047,0.00 000030,0.00005400,-0.00005964,0.00004849,-0.00016747,-0.00034943,0.000 62947,0.00101853,-0.00001784,-0.00154906,0.00001852,0.00001460,0.00009 788,0.00333286,-0.00603462,0.00592026,-0.00011463,0.00060689,-0.000260 86,-0.00019267,-0.00026540,-0.00008516,0.07841202,-0.14899143,0.104218 59,0.01269161,-0.01492705,0.01555083,-0.00864251,0.01118451,-0.0105377 7,-0.08745004,0.15829019,0.00000650,0.00000647,0.00000542,0.00023532,0 .00000589,-0.00010475,0.00000263,-0.00001021,-0.00000114,0.00003766,-0 .00006988,0.00004154,0.00038886,-0.00042641,0.00076024,0.00275112,-0.0 0048976,-0.00148630,0.00028174,0.00000414,0.00031442,0.00821046,-0.010 75708,0.00982171,-0.00081743,0.00026922,0.00043980,-0.00072552,0.00005 194,0.00069059,-0.08178711,0.10505494,-0.15539669,-0.00244154,0.002381 77,-0.00426261,-0.01202922,0.01786909,-0.01643230,0.08642411,-0.113937 77,0.16550582,-0.00086932,0.00196799,-0.00184033,0.00241387,-0.0004213 5,-0.01395981,0.00033817,-0.00051865,0.00015938,0.00037267,-0.00041453 ,-0.00093078,-0.08521936,0.00735790,0.02114952,0.00037242,0.00890586,0 .03169223,-0.00553594,0.00096069,0.00212585,-0.00102838,-0.00065917,0. 00079627,-0.00011510,0.00021674,-0.00023215,-0.00089334,0.00100496,0.0 0086469,0.00045089,0.00018992,0.00047560,0.00005786,-0.00003478,0.0000 1563,-0.00016185,-0.00004990,-0.00001703,-0.00004765,0.,-0.00013891,0. 59328574,0.00248595,-0.00360236,0.00396099,-0.00159342,0.00708364,0.02 696062,-0.00025399,0.00091318,-0.00041241,-0.00020575,0.00033218,-0.00 033625,0.00338936,-0.07494869,-0.00841714,0.00213099,-0.00014485,-0.00 591966,0.00044948,-0.00024523,-0.00018596,-0.00031896,-0.00050678,-0.0 0045144,0.00024164,-0.00021970,-0.00059162,0.00055936,0.00052064,0.000 00190,0.00004247,0.00012560,0.00020404,-0.00004982,-0.00002035,0.00002 720,-0.00008013,0.00004274,0.00010639,0.00000114,0.00000045,0.00000657 ,0.00580144,0.59113680,-0.00110554,0.00200057,-0.00094886,0.00110930,0 .00174653,-0.02597163,0.00021504,-0.00086167,0.00018358,0.00067285,-0. 00123866,0.00089370,0.01370884,-0.01052492,-0.18871128,0.00613729,-0.0 0316929,-0.00835778,-0.00027933,0.00019116,0.00093349,0.00005794,0.000 07442,0.00052089,0.00021510,0.00027633,0.00034366,-0.00003174,-0.00063 933,-0.00012098,-0.00025383,0.00051925,-0.00069941,0.00011185,-0.00002 030,-0.00004901,0.00011886,-0.00005449,-0.00005915,-0.00016419,0.00005 096,0.00008222,0.01592337,-0.02446270,0.48512576,0.00005553,0.00019291 ,0.00006884,-0.00010990,-0.00001926,-0.00004547,0.00026332,0.00021766, -0.00028968,0.00000517,-0.00014461,-0.00005434,0.00093956,0.00414026,0 .00163681,0.00059673,0.00051611,-0.00033215,0.00002397,-0.00009506,-0. 00010408,0.00013161,0.00024056,0.00011376,-0.00008969,-0.00016675,0.00 005438,-0.00007599,0.00011983,-0.00014532,-0.00009529,-0.00011207,-0.0 0007909,-0.00006022,0.00000803,0.00001944,0.00003462,-0.00001958,-0.00 002912,0.00001002,-0.00001298,0.00001088,-0.12568591,-0.12056120,-0.03 972633,0.13504605,0.00014856,0.00010095,-0.00007371,0.00016577,-0.0001 7932,0.00049881,0.00008678,0.00034761,0.00043843,0.00008269,0.00003119 ,0.00005473,-0.00284155,-0.00646846,-0.00084576,-0.00009112,0.00013826 ,-0.00021226,-0.00004559,0.00001103,0.00006386,-0.00013193,-0.00041890 ,-0.00031251,0.00001929,0.00029957,0.00004397,0.00020894,-0.00017916,0 .00018888,0.00014822,0.00018257,0.00012479,0.00005024,-0.00001931,-0.0 0003579,-0.00006929,0.00002556,0.00004535,-0.00000209,-0.00000659,-0.0 0000846,-0.11902941,-0.22647918,-0.05770109,0.13183867,0.24343630,0.00 032978,0.00014403,0.00027870,-0.00016336,0.00018672,0.00098523,-0.0001 1827,0.00060513,-0.00070273,0.00012267,-0.00005018,-0.00006624,-0.0184 7128,-0.02500525,-0.00536865,-0.00007311,-0.00048706,0.00112158,-0.000 26979,0.00013994,0.00011333,0.00034525,0.00010644,0.00006687,-0.000095 60,0.00009155,-0.00007446,0.00006731,-0.00015971,-0.00002328,-0.000021 71,-0.00005415,0.00001797,0.00003373,-0.00000621,-0.00000349,-0.000002 36,0.00000604,-0.00000446,0.00000237,0.00002282,-0.00001196,-0.0371723 7,-0.05493686,-0.06606610,0.04054906,0.06243303,0.07153203,0.00053230, 0.00009580,0.00012496,0.00028904,0.00014184,0.00030192,-0.00005869,0.0 0025625,0.00003357,0.00037571,-0.00016524,0.00032218,-0.00009704,-0.00 490650,0.00092107,0.00024708,-0.00079979,-0.00001615,0.00006330,0.0000 9512,-0.00016982,-0.00101898,0.00053704,0.00092371,-0.00013410,0.00017 110,0.00012301,-0.00167825,0.00031032,0.00058640,-0.00010697,-0.000075 44,-0.00002054,0.00003332,-0.00000051,-0.00000238,0.00005702,-0.000029 37,-0.00005297,0.00002221,-0.00000405,0.00000696,-0.07305502,0.0662018 7,-0.04443808,0.00587726,-0.01337229,0.01093590,0.07614482,0.00005889, 0.00039802,-0.00021257,-0.00014076,0.00025911,-0.00101267,0.00009216,0 .00029100,-0.00020800,-0.00002994,-0.00007075,-0.00010860,-0.00331887, 0.00438609,-0.00467488,0.00042760,-0.00027276,0.00072688,-0.00012654,0 .00005571,-0.00000058,0.00165130,0.00026637,-0.00021600,0.00025111,-0. 00018856,-0.00006137,-0.00004942,-0.00037593,-0.00052488,-0.00026188,- 0.00006648,-0.00045697,0.00002856,0.00001551,-0.00000423,0.00013726,-0 .00005731,-0.00010702,-0.00003881,0.00002737,0.00003050,0.06518023,-0. 21454803,0.11593592,0.00967838,-0.01793665,0.01383184,-0.07358335,0.22 977745,-0.00090537,0.00146320,-0.00118664,0.00147596,-0.00282432,-0.00 618453,0.00016969,-0.00016122,0.00026347,0.00002870,-0.00015515,0.0001 1632,-0.01114377,0.02717670,-0.01754465,-0.00110097,0.00077320,0.00038 647,-0.00003464,-0.00004852,0.00009656,0.00029518,0.00026787,0.0000417 3,0.00014510,-0.00069874,-0.00027368,0.00060989,0.00005162,0.00031112, 0.00009336,-0.00026766,0.00036560,-0.00016812,0.00001756,0.00005995,-0 .00012287,0.00007841,0.00006978,0.00003888,-0.00000040,-0.00003399,-0. 04371401,0.11207453,-0.12643909,0.00412900,-0.00746906,0.00518915,0.04 816799,-0.12479052,0.13864987,0.00023196,0.00002604,-0.00011013,0.0006 5869,0.00007142,-0.00062595,-0.00009647,0.00007951,0.00012728,0.000423 85,-0.00023773,0.00008357,-0.00423196,0.00173488,0.00079748,0.00120172 ,-0.00003165,-0.00005484,-0.00019294,-0.00002218,0.00006080,0.00003328 ,-0.00027537,-0.00011939,0.00001848,0.00000091,-0.00002079,0.00014314, 0.00000151,0.00018223,0.00008011,0.00004284,0.00006765,-0.00000720,-0. 00001288,0.00000282,-0.00004733,0.00001708,0.00002697,-0.00002216,0.00 001113,-0.00001049,-0.30278999,0.04629455,0.05203378,-0.01376952,0.004 14466,0.00295133,-0.00737978,0.00039279,0.00155202,0.32729133,0.000004 08,-0.00016630,-0.00006677,-0.00055507,-0.00001214,0.00064548,-0.00018 287,-0.00008728,0.00005183,-0.00003746,0.00039231,0.00033708,0.0060928 7,-0.00232042,-0.00187830,0.00010825,-0.00020979,-0.00080887,0.0002136 8,0.00007299,-0.00019245,0.00027106,0.00017593,-0.00019780,-0.00000625 ,0.00021678,0.00018134,-0.00018503,-0.00028917,-0.00015950,-0.00011604 ,0.00001109,-0.00019388,0.00005086,-0.00000200,-0.00003049,0.00008336, -0.00002674,-0.00004444,-0.00000801,0.00000602,0.00001917,0.04486070,- 0.05531764,-0.00734900,-0.02507972,0.00665516,0.00631677,0.02480612,-0 .00383125,-0.00599492,-0.04969959,0.05498636,-0.00028991,-0.00013828,0 .00037906,0.00094698,-0.00040361,0.00156222,-0.00005404,0.00008201,0.0 0000023,-0.00064375,0.00039411,-0.00076212,0.03534044,-0.00568528,-0.0 0885457,-0.00267998,-0.00187034,-0.00597029,0.00178331,-0.00036336,-0. 00064748,-0.00074007,0.00029393,-0.00047414,0.00000251,-0.00013042,-0. 00005698,0.00017825,0.00019199,0.00035830,0.00015783,-0.00009785,0.000 30231,-0.00004321,0.00001342,-0.00000080,-0.00008796,0.00006899,0.0000 7889,0.00008235,-0.00002609,-0.00000061,0.04842789,-0.00743698,-0.0567 8374,-0.00854938,0.00291591,0.00082198,-0.01733485,0.00165451,0.003466 72,-0.05598534,0.00900183,0.06426731,0.00018063,0.00042930,-0.00043455 ,0.00505231,-0.00100265,0.00325989,-0.00114402,0.00115202,-0.00049609, -0.00109627,0.00002080,0.00081502,-0.05066905,0.00781303,0.00645779,-0 .03053697,-0.03313159,-0.00312570,0.00007828,-0.00255027,-0.00136038,- 0.00010959,0.00142847,-0.00158018,-0.00172320,-0.00053897,-0.00021478, -0.00039171,-0.00040666,0.00020800,0.00019059,-0.00049691,0.00025534,- 0.00007796,-0.00001984,0.00009531,0.00000401,0.00005884,0.00005264,0.0 0007970,0.00004591,-0.00005780,-0.00277050,-0.00792790,-0.00789608,0.0 0015675,-0.00000446,-0.00097264,0.00041009,-0.00005486,0.00138098,-0.0 0093868,0.00001753,0.00033486,0.52039140,-0.00036391,0.00228275,-0.000 55197,-0.01897137,-0.04799087,-0.00472791,0.00352892,-0.00455845,0.005 41801,-0.00084769,0.00191600,-0.00127607,0.02569328,-0.11468897,-0.035 80884,-0.00899896,0.00016485,0.00433415,0.00068916,0.00022119,-0.00064 978,0.00069748,-0.00058253,-0.00041145,0.00052295,0.00044200,0.0000612 8,0.00009758,0.00003244,0.00008373,0.00019305,0.00015099,0.00022986,0. 00012780,0.00000374,-0.00005911,-0.00002978,-0.00001973,0.00000893,0.0 0006374,-0.00004101,-0.00003791,-0.01310165,-0.02508953,-0.01439406,0. 00136658,0.00088963,-0.00446796,0.00038014,0.00164476,0.00116901,-0.00 049295,0.00042370,0.00101161,0.01495881,0.23610814,0.00032039,-0.00023 257,0.00125603,0.00818800,0.01138297,0.00401823,-0.00075241,0.00256612 ,-0.00087007,-0.00015003,-0.00061937,0.00068991,0.01385212,-0.03136664 ,-0.05906904,0.00341434,0.00863303,0.00220645,0.00051147,0.00118893,0. 00058443,-0.00037784,0.00061887,-0.00024888,-0.00052068,-0.00046623,0. 00010056,0.00008598,-0.00019681,0.00015672,-0.00003707,-0.00031317,0.0 0010197,-0.00014523,0.00006125,0.00004225,-0.00002826,0.00005662,0.000 02808,0.00006766,-0.00003286,-0.00000102,-0.02185117,-0.03558751,-0.01 227113,0.00226034,-0.00132267,-0.00750572,-0.00049056,0.00021681,0.002 14958,0.00145166,0.00040973,0.00210298,-0.12037959,0.07231513,0.107567 10,-0.00025028,-0.00053855,0.00068262,0.00181335,0.00485651,-0.0002926 6,0.00039166,0.00102041,-0.00048880,0.00120577,-0.00045624,0.00012140, -0.05311303,-0.02145900,0.00248920,0.00257321,-0.00832405,-0.00403300, 0.00050695,0.00025097,0.00016244,-0.00012663,-0.00034086,0.00057462,-0 .00021876,0.00038891,-0.00013615,0.00006292,0.00002919,0.00002754,-0.0 0001078,0.00035179,-0.00019156,0.00014230,-0.00004227,-0.00001409,-0.0 0001824,-0.00001271,0.00003463,-0.00011141,0.00005961,0.00002111,0.002 75465,0.00229118,0.00208426,0.00029863,0.00069093,0.00128062,-0.000281 24,0.00009538,-0.00102954,-0.00012197,-0.00004482,-0.00102476,-0.42996 035,-0.00841574,0.11060837,0.47776254,-0.00038426,-0.00018243,0.000329 81,-0.00056055,-0.00087793,0.00044168,-0.00079832,0.00069433,-0.000092 90,-0.00191633,-0.00045251,0.00019927,-0.03884418,0.00804664,0.0157555 8,-0.00121558,-0.00679318,-0.00269303,-0.00016444,-0.00030123,0.000405 79,-0.00038962,-0.00004238,0.00047717,-0.00008406,0.00032920,-0.000335 68,0.00016767,0.00005866,0.00005573,-0.00004248,0.00021536,-0.00014440 ,0.00011403,-0.00001559,-0.00000815,-0.00005137,0.00000675,0.00006136, -0.00007573,0.00005127,0.00002081,-0.00041860,0.00035704,-0.00101388,- 0.00067948,0.00041051,0.00066447,-0.00034768,0.00004048,-0.00034595,-0 .00163795,-0.00053925,0.00013843,0.02077505,-0.05334034,-0.02823592,0. 02968041,0.05242552,0.00014219,-0.00010311,-0.00006332,0.00022483,0.00 092608,0.00129784,-0.00005787,-0.00024241,0.00007731,0.00038092,0.0000 0981,-0.00044268,-0.00403848,0.01141232,-0.00087778,-0.00066213,-0.001 01820,0.00004917,-0.00020284,0.00009741,0.00039452,0.00008322,0.000045 12,-0.00016609,-0.00004576,-0.00005518,-0.00007826,0.00002703,0.000021 97,0.00008473,0.00005460,-0.00003924,0.00004388,-0.00001582,-0.0000058 5,0.00000667,-0.00003530,0.00002463,0.00002910,0.00001604,-0.00000359, -0.00000241,-0.00149959,-0.00382502,-0.00139937,-0.00090126,0.00019005 ,0.00046908,0.00020250,0.00003235,0.00024750,-0.00268931,-0.00018863,- 0.00024914,0.12173614,-0.02014666,-0.04011685,-0.11245225,0.01294876,0 .04003129,-0.00024113,0.00041006,-0.00027419,-0.00069807,0.00002457,0. 00134020,-0.00195825,-0.00052409,-0.00058986,0.00008962,-0.00113144,0. 00027062,-0.01936729,-0.03611511,0.00611035,-0.10420314,-0.05621648,0. 04422347,-0.00382764,-0.00759766,-0.00133873,0.00837791,0.00232479,-0. 00052123,-0.00032709,0.00186718,-0.00203822,0.00005994,-0.00029654,-0. 00053187,-0.00047212,0.00051358,-0.00031905,0.00125518,0.00119350,-0.0 0046664,0.00006884,0.00014153,0.00014526,0.00074042,0.00064402,-0.0003 2683,-0.00023642,0.00030850,-0.00051230,0.00003507,0.00042675,0.000448 78,-0.00012934,-0.00013040,0.00012106,-0.00010157,0.00026876,0.0003457 6,-0.00706757,0.00327304,0.00398747,-0.00351313,-0.00335164,-0.0003218 9,0.19244060,-0.00028098,-0.00015544,-0.00047048,0.00259348,-0.0009655 3,-0.00026892,0.00080398,0.00113947,0.00027480,0.00047229,0.00063895,- 0.00010089,-0.01052115,-0.00541176,0.00055142,-0.05987264,-0.14285300, 0.06305059,-0.01242979,-0.02015068,-0.00098828,-0.01947614,-0.03872496 ,0.01127267,0.00489441,-0.00429433,0.00461382,-0.00061187,0.00149972,- 0.00135117,-0.00111831,0.00144828,0.00019640,0.00064096,-0.00086535,0. 00000518,0.00005052,-0.00043370,-0.00030028,-0.00026777,0.00018641,0.0 0001012,0.00016308,0.00006983,0.00018986,-0.00021292,-0.00009835,0.000 30701,0.00012440,0.00012282,-0.00029410,-0.00018365,0.00006939,0.00006 342,-0.00091418,0.00190402,0.00088810,-0.00017258,-0.00034284,-0.00018 562,0.13878449,0.29623034,-0.00011119,0.00007067,0.00038132,-0.0016572 1,0.00020825,0.00039251,0.00044592,-0.00060140,0.00000529,-0.00012237, -0.00026380,0.00010186,0.00789215,0.01696968,-0.00115126,0.02039129,0. 03004312,-0.10794325,-0.01779237,-0.02849457,0.00300530,0.01822124,0.0 2618919,-0.00388123,-0.00387572,0.00366374,-0.00437968,0.00056007,-0.0 0147292,-0.00036755,0.00091760,-0.00098349,0.00049559,-0.00080996,-0.0 0013352,0.00038248,-0.00013147,0.00015909,-0.00001583,-0.00020142,-0.0 0019003,0.00008018,-0.00015376,0.00014489,0.00059035,-0.00013401,-0.00 048846,-0.00074013,-0.00011671,-0.00008724,0.00021859,0.00009579,-0.00 040925,-0.00004619,0.00197271,-0.00229849,-0.00117698,0.00160592,0.001 24950,0.00049333,0.00804240,0.03640773,0.33528606,0.00007517,-0.000138 87,0.00019835,-0.00020453,-0.00016006,-0.00066986,-0.00051000,0.000298 28,0.00003624,0.00003209,0.00013565,0.00014290,0.00098064,0.00055768,- 0.00124730,-0.00357313,-0.00980659,-0.02973933,-0.00258622,-0.00492206 ,0.00189672,0.00101912,0.00207812,0.00191788,-0.00000254,0.00018328,0. 00000269,0.00038920,-0.00090104,0.00070361,-0.00080073,-0.00035790,0.0 0024789,0.00037041,0.00049902,-0.00016562,0.00008016,0.00012329,-0.000 08313,0.00022463,0.00005112,-0.00003832,-0.00186731,0.00059161,0.00177 346,-0.00337872,-0.00227577,0.00046907,-0.00000662,-0.00016594,0.00000 322,-0.00041240,-0.00075245,-0.00010923,-0.00026495,-0.00022936,0.0000 9324,0.00008876,0.00014158,0.00006465,-0.06349041,-0.04338713,-0.03670 849,0.59080833,-0.00002988,-0.00010129,-0.00002296,-0.00031889,-0.0002 4782,0.00002375,0.00004526,0.00015971,0.00020556,-0.00000366,0.0001866 0,-0.00007010,0.00159192,0.00227841,0.00182950,-0.00348187,-0.02637594 ,-0.04022452,-0.00519884,-0.00579405,0.00358489,0.00065056,0.00068553, 0.00144126,-0.00040524,0.00051378,-0.00141343,-0.00011801,-0.00244827, -0.00164579,-0.00056035,-0.00026287,-0.00036784,0.00023285,0.00011528, 0.00012766,0.00012270,0.00012770,-0.00006736,0.00008857,0.00004947,0.0 0006856,-0.00184861,0.00048008,0.00045984,-0.00100872,-0.00065726,0.00 019871,0.00021255,0.00010658,-0.00010822,-0.00024715,-0.00015322,0.000 28372,0.00042614,0.00019571,-0.00009033,0.00018137,0.00028442,0.000068 14,-0.01685598,-0.08408903,-0.07177512,-0.03672073,0.14119046,0.000189 41,0.00000608,0.00028197,-0.00007573,-0.00021711,-0.00041999,-0.000236 54,0.00029903,0.00000013,-0.00004387,0.00015889,0.00011107,0.00141308, 0.00030576,0.00150110,-0.00433346,-0.01234817,-0.00168475,-0.00075827, 0.00017007,0.00455532,-0.00053456,0.00332452,-0.00030926,0.00008742,0. 00078887,0.00109733,0.00091797,0.00020622,0.00259824,0.00018728,-0.000 02443,0.00016125,0.00024361,0.00009196,-0.00040502,-0.00011423,0.00044 153,0.00015887,0.00012161,-0.00003366,0.00004629,-0.00049300,-0.000824 17,-0.00054953,0.00146808,0.00135898,-0.00047390,-0.00010614,-0.000123 69,0.00007398,0.00008694,0.00037905,0.00056983,0.00007147,0.00018844,0 .00023603,-0.00007248,0.00007299,0.00014430,-0.01598536,-0.10503781,-0 .20195489,0.06369826,0.12428126,0.21918509,-0.00007305,-0.00003741,-0. 00003990,0.00017178,0.00011451,-0.00003967,-0.00000658,-0.00004629,0.0 0007879,0.00005150,-0.00002593,-0.00001198,-0.00011680,0.00058174,-0.0 0001122,-0.00211872,-0.00126625,0.00021568,0.00035264,0.00034319,-0.00 004106,0.00028270,-0.00011435,-0.00074217,-0.00011483,0.00023849,0.000 16914,-0.00012389,-0.00007088,0.00047232,0.00071651,0.00016275,-0.0002 9673,-0.00022118,-0.00040176,0.00023360,-0.00018387,-0.00014609,0.0000 8726,-0.00011864,0.00001255,-0.00000418,0.00022983,0.00020163,0.000245 49,-0.00020906,-0.00014800,-0.00017536,-0.00010612,-0.00009284,0.00000 827,0.00002940,-0.00010995,-0.00005770,0.00020708,-0.00014112,-0.00010 820,0.00012510,0.00008353,-0.00000962,0.00256559,0.00092149,0.00166959 ,-0.51697093,0.06324602,-0.04573149,0.51563153,0.00006401,0.00004353,0 .00006444,0.00015007,-0.00014178,-0.00001445,-0.00014691,0.00009717,-0 .00011372,0.00003244,0.00003451,0.00006143,0.00029386,-0.00044135,-0.0 0021930,-0.00364969,0.00028033,-0.00549094,-0.00048274,-0.00120889,0.0 0031413,-0.00034657,-0.00023767,-0.00026569,0.00024169,0.00030262,0.00 029363,-0.00030759,-0.00069531,0.00097979,-0.00048527,-0.00061161,0.00 050943,0.00091867,-0.00005173,-0.00073069,0.00017894,0.00048428,0.0000 5542,0.00015870,0.00021747,-0.00006173,-0.00011285,0.00006018,-0.00001 544,-0.00020662,-0.00008515,0.00011287,-0.00004830,-0.00004356,0.00008 669,0.00002377,-0.00005451,0.00003834,-0.00007759,-0.00006850,0.000126 52,-0.00008984,-0.00003249,0.00003687,-0.02796144,-0.00492425,-0.00790 758,0.09515828,-0.02624397,-0.01346462,-0.06330502,0.03332069,0.000036 58,-0.00000372,0.00007017,-0.00001002,-0.00015047,-0.00012855,-0.00005 992,0.00015097,-0.00004258,0.00001398,0.00007324,0.00004504,-0.0001139 4,-0.00043089,-0.00058984,-0.00011408,0.00041192,-0.00354023,-0.000419 15,-0.00053323,0.00024466,0.00001386,0.00029774,0.00162227,0.00000098, -0.00014743,-0.00031648,0.00038500,0.00006809,-0.00039220,-0.00064792, -0.00015965,0.00001205,0.00039415,-0.00021557,0.00012511,0.00004415,-0 .00000276,-0.00011371,0.00011699,0.00025330,-0.00005448,0.00037247,-0. 00009939,-0.00024660,0.00007964,0.00011297,0.00044519,0.00009801,0.000 16041,-0.00004382,0.00009592,0.00017202,-0.00006375,-0.00012236,0.0000 1004,0.00001939,0.00004260,0.00004856,0.00002718,-0.04180918,-0.008833 54,-0.01977586,-0.00248690,-0.01678718,-0.02492346,0.04408916,0.025604 58,0.04762048\\-0.00000255,0.00000151,0.00000613,-0.00000580,0.0000089 6,-0.00000489,-0.00000225,-0.00000915,-0.00000199,0.00000698,0.0000001 4,-0.00000389,0.00000698,0.00001470,0.00000981,-0.00002766,-0.00002641 ,-0.00002569,-0.00000340,-0.00000667,0.00000622,0.00000273,0.00001460, -0.00000688,0.00000245,0.00000805,-0.00000236,-0.00000498,-0.00000339, -0.00000215,0.00000108,-0.00000382,0.00000862,-0.00000517,-0.00000565, -0.00000023,0.00000069,0.00000448,0.00000483,0.00000012,0.00000411,-0. 00000590,0.00000522,0.00000175,0.00000316,-0.00000280,-0.00000743,-0.0 0000421,0.00000202,0.00000326,-0.00000252,0.00000862,-0.00000443,-0.00 000412,0.00004293,-0.00000544,-0.00001156,-0.00002963,0.00000345,0.000 00905,-0.00001644,-0.00000298,0.00002814,0.00004542,-0.00000739,-0.000 01521,-0.00002457,0.00001775,0.00001566\\\@ LIFE CAN ONLY BE UNDERSTOOD BACKWARD, BUT MUST BE LIVED FORWARD. -- KIRKEGAARD Job cpu time: 5 days 16 hours 10 minutes 26.6 seconds. File lengths (MBytes): RWF= 1470 Int= 0 D2E= 0 Chk= 57 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 30 14:11:19 2017.