Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8254797/Gau-45785.inp" -scrdir="/scratch/8254797/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 45803. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 30-Nov-2017 ****************************************** %mem=36gb %nprocshared=12 Will use up to 12 processors via shared memory. %chk=24-mhp-avtz-17ooh-p022.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 -0.77632 0.1126 2.05687 6 -1.21481 -0.71297 1.48817 1 -0.68723 -1.6352 1.75638 1 -2.26234 -0.81158 1.78486 6 -1.10871 -0.4827 -0.0193 6 0.33117 -0.40698 -0.55435 1 0.29815 -0.09151 -1.60517 1 0.7204 -1.43099 -0.54516 6 1.35096 0.47126 0.19121 1 1.33928 0.25136 1.26616 6 1.21051 1.97366 -0.04149 1 0.24048 2.32307 0.322 1 1.27466 2.20726 -1.10996 1 2.00324 2.51648 0.48385 6 -1.91984 -1.51241 -0.80854 1 -1.55345 -2.52117 -0.58883 1 -1.82975 -1.33936 -1.88641 1 -2.9761 -1.45727 -0.53002 8 -1.68238 0.86967 -0.33414 8 -2.93101 1.01747 0.06912 8 2.67567 0.17178 -0.29397 8 3.00211 -1.19408 0.11102 1 3.79821 -1.02156 0.64492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0942 estimate D2E/DX2 ! ! R2 R(2,3) 1.0958 estimate D2E/DX2 ! ! R3 R(2,4) 1.0932 estimate D2E/DX2 ! ! R4 R(2,5) 1.5286 estimate D2E/DX2 ! ! R5 R(5,6) 1.5379 estimate D2E/DX2 ! ! R6 R(5,15) 1.5301 estimate D2E/DX2 ! ! R7 R(5,19) 1.5024 estimate D2E/DX2 ! ! R8 R(6,7) 1.0976 estimate D2E/DX2 ! ! R9 R(6,8) 1.0955 estimate D2E/DX2 ! ! R10 R(6,9) 1.5386 estimate D2E/DX2 ! ! R11 R(9,10) 1.0973 estimate D2E/DX2 ! ! R12 R(9,11) 1.5268 estimate D2E/DX2 ! ! R13 R(9,21) 1.4422 estimate D2E/DX2 ! ! R14 R(11,12) 1.0932 estimate D2E/DX2 ! ! R15 R(11,13) 1.0956 estimate D2E/DX2 ! ! R16 R(11,14) 1.095 estimate D2E/DX2 ! ! R17 R(15,16) 1.0955 estimate D2E/DX2 ! ! R18 R(15,17) 1.0954 estimate D2E/DX2 ! ! R19 R(15,18) 1.0938 estimate D2E/DX2 ! ! R20 R(19,20) 1.3204 estimate D2E/DX2 ! ! R21 R(21,22) 1.4616 estimate D2E/DX2 ! ! R22 R(22,23) 0.974 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.3509 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.1205 estimate D2E/DX2 ! ! A3 A(1,2,5) 111.7822 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.6021 estimate D2E/DX2 ! ! A5 A(3,2,5) 109.5557 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.3489 estimate D2E/DX2 ! ! A7 A(2,5,6) 114.5498 estimate D2E/DX2 ! ! A8 A(2,5,15) 111.7467 estimate D2E/DX2 ! ! A9 A(2,5,19) 108.4058 estimate D2E/DX2 ! ! A10 A(6,5,15) 110.4875 estimate D2E/DX2 ! ! A11 A(6,5,19) 103.9025 estimate D2E/DX2 ! ! A12 A(15,5,19) 107.1737 estimate D2E/DX2 ! ! A13 A(5,6,7) 108.6052 estimate D2E/DX2 ! ! A14 A(5,6,8) 106.4807 estimate D2E/DX2 ! ! A15 A(5,6,9) 118.6905 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.7002 estimate D2E/DX2 ! ! A17 A(7,6,9) 108.6508 estimate D2E/DX2 ! ! A18 A(8,6,9) 107.0973 estimate D2E/DX2 ! ! A19 A(6,9,10) 110.6877 estimate D2E/DX2 ! ! A20 A(6,9,11) 115.2693 estimate D2E/DX2 ! ! A21 A(6,9,21) 109.1028 estimate D2E/DX2 ! ! A22 A(10,9,11) 110.2147 estimate D2E/DX2 ! ! A23 A(10,9,21) 107.3219 estimate D2E/DX2 ! ! A24 A(11,9,21) 103.7427 estimate D2E/DX2 ! ! A25 A(9,11,12) 110.2094 estimate D2E/DX2 ! ! A26 A(9,11,13) 110.6747 estimate D2E/DX2 ! ! A27 A(9,11,14) 110.3702 estimate D2E/DX2 ! ! A28 A(12,11,13) 107.9426 estimate D2E/DX2 ! ! A29 A(12,11,14) 108.9298 estimate D2E/DX2 ! ! A30 A(13,11,14) 108.6508 estimate D2E/DX2 ! ! A31 A(5,15,16) 109.8129 estimate D2E/DX2 ! ! A32 A(5,15,17) 110.956 estimate D2E/DX2 ! ! A33 A(5,15,18) 110.2838 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.3799 estimate D2E/DX2 ! ! A35 A(16,15,18) 108.562 estimate D2E/DX2 ! ! A36 A(17,15,18) 108.7863 estimate D2E/DX2 ! ! A37 A(5,19,20) 113.4432 estimate D2E/DX2 ! ! A38 A(9,21,22) 107.818 estimate D2E/DX2 ! ! A39 A(21,22,23) 99.7257 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 62.8298 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -170.5523 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -52.6626 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -57.2856 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 69.3322 estimate D2E/DX2 ! ! D6 D(3,2,5,19) -172.778 estimate D2E/DX2 ! ! D7 D(4,2,5,6) -176.8102 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -50.1923 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 67.6974 estimate D2E/DX2 ! ! D10 D(2,5,6,7) -171.5582 estimate D2E/DX2 ! ! D11 D(2,5,6,8) 73.8724 estimate D2E/DX2 ! ! D12 D(2,5,6,9) -46.8853 estimate D2E/DX2 ! ! D13 D(15,5,6,7) 61.1772 estimate D2E/DX2 ! ! D14 D(15,5,6,8) -53.3922 estimate D2E/DX2 ! ! D15 D(15,5,6,9) -174.1499 estimate D2E/DX2 ! ! D16 D(19,5,6,7) -53.4809 estimate D2E/DX2 ! ! D17 D(19,5,6,8) -168.0503 estimate D2E/DX2 ! ! D18 D(19,5,6,9) 71.192 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -59.8538 estimate D2E/DX2 ! ! D20 D(2,5,15,17) -179.6473 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 59.7425 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 68.9433 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -50.8502 estimate D2E/DX2 ! ! D24 D(6,5,15,18) -171.4605 estimate D2E/DX2 ! ! D25 D(19,5,15,16) -178.479 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 61.7275 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -58.8828 estimate D2E/DX2 ! ! D28 D(2,5,19,20) -56.8871 estimate D2E/DX2 ! ! D29 D(6,5,19,20) -179.1271 estimate D2E/DX2 ! ! D30 D(15,5,19,20) 63.8795 estimate D2E/DX2 ! ! D31 D(5,6,9,10) 49.7492 estimate D2E/DX2 ! ! D32 D(5,6,9,11) -76.1734 estimate D2E/DX2 ! ! D33 D(5,6,9,21) 167.6274 estimate D2E/DX2 ! ! D34 D(7,6,9,10) 174.3999 estimate D2E/DX2 ! ! D35 D(7,6,9,11) 48.4773 estimate D2E/DX2 ! ! D36 D(7,6,9,21) -67.7219 estimate D2E/DX2 ! ! D37 D(8,6,9,10) -70.694 estimate D2E/DX2 ! ! D38 D(8,6,9,11) 163.3834 estimate D2E/DX2 ! ! D39 D(8,6,9,21) 47.1842 estimate D2E/DX2 ! ! D40 D(6,9,11,12) 62.4868 estimate D2E/DX2 ! ! D41 D(6,9,11,13) -56.8395 estimate D2E/DX2 ! ! D42 D(6,9,11,14) -177.1529 estimate D2E/DX2 ! ! D43 D(10,9,11,12) -63.6781 estimate D2E/DX2 ! ! D44 D(10,9,11,13) 176.9956 estimate D2E/DX2 ! ! D45 D(10,9,11,14) 56.6821 estimate D2E/DX2 ! ! D46 D(21,9,11,12) -178.3037 estimate D2E/DX2 ! ! D47 D(21,9,11,13) 62.37 estimate D2E/DX2 ! ! D48 D(21,9,11,14) -57.9435 estimate D2E/DX2 ! ! D49 D(6,9,21,22) -67.0165 estimate D2E/DX2 ! ! D50 D(10,9,21,22) 52.9597 estimate D2E/DX2 ! ! D51 D(11,9,21,22) 169.6326 estimate D2E/DX2 ! ! D52 D(9,21,22,23) -120.6175 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 123 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.776320 0.112596 2.056872 2 6 0 -1.214811 -0.712965 1.488173 3 1 0 -0.687233 -1.635196 1.756379 4 1 0 -2.262337 -0.811584 1.784858 5 6 0 -1.108707 -0.482700 -0.019302 6 6 0 0.331168 -0.406978 -0.554353 7 1 0 0.298148 -0.091512 -1.605168 8 1 0 0.720397 -1.430989 -0.545158 9 6 0 1.350961 0.471261 0.191214 10 1 0 1.339277 0.251357 1.266161 11 6 0 1.210512 1.973663 -0.041485 12 1 0 0.240476 2.323073 0.322004 13 1 0 1.274660 2.207260 -1.109964 14 1 0 2.003238 2.516477 0.483851 15 6 0 -1.919836 -1.512412 -0.808541 16 1 0 -1.553454 -2.521165 -0.588834 17 1 0 -1.829746 -1.339362 -1.886411 18 1 0 -2.976100 -1.457273 -0.530015 19 8 0 -1.682377 0.869667 -0.334135 20 8 0 -2.931012 1.017468 0.069121 21 8 0 2.675666 0.171778 -0.293972 22 8 0 3.002106 -1.194080 0.111019 23 1 0 3.798212 -1.021564 0.644923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.094186 0.000000 3 H 1.775672 1.095802 0.000000 4 H 1.770973 1.093187 1.777667 0.000000 5 C 2.185259 1.528647 2.158456 2.166569 0.000000 6 C 2.883571 2.579843 2.808050 3.515947 1.537938 7 H 3.821868 3.499144 3.828046 4.308928 2.155746 8 H 3.375408 2.897417 2.705586 3.835276 2.126358 9 C 2.852130 3.109289 3.322821 4.152266 2.646569 10 H 2.262792 2.739082 2.811786 3.790846 2.860748 11 C 3.437175 3.929378 4.456188 4.811841 3.378311 12 H 2.988285 3.563052 4.311145 4.269671 3.131956 13 H 4.315436 4.634166 5.179712 5.477569 3.755778 14 H 3.997372 4.668383 5.108263 5.564507 4.351141 15 C 3.486957 2.532009 2.848368 2.708170 1.530077 16 H 3.813187 2.774567 2.652415 3.009916 2.162754 17 H 4.332132 3.486880 3.829200 3.734153 2.177123 18 H 3.741057 2.780147 3.240087 2.506992 2.167436 19 O 2.666648 2.458485 3.410997 2.766422 1.502369 20 O 3.068003 2.820187 3.862384 2.595440 2.362016 21 O 4.176862 4.369739 4.333380 5.447239 3.850359 22 O 4.446375 4.462109 4.063621 5.537364 4.173946 23 H 4.919986 5.092809 4.661662 6.170397 4.980906 6 7 8 9 10 6 C 0.000000 7 H 1.097644 0.000000 8 H 1.095528 1.759578 0.000000 9 C 1.538555 2.156877 2.135043 0.000000 10 H 2.182650 3.073441 2.548368 1.097272 0.000000 11 C 2.589156 2.746354 3.476428 1.526790 2.166300 12 H 2.868694 3.089909 3.882689 2.163213 2.528004 13 H 2.834276 2.546204 3.723314 2.170847 3.078263 14 H 3.524241 3.751392 4.276334 2.166566 2.486689 15 C 2.520638 2.751913 2.654587 3.953806 4.247009 16 H 2.832450 3.219407 2.522061 4.242489 4.415402 17 H 2.704305 2.482773 2.882808 4.208536 4.744661 18 H 3.470120 3.707015 3.696621 4.791959 4.976760 19 O 2.394302 2.542021 3.333297 3.104168 3.474715 20 O 3.613805 3.802704 4.439039 4.318396 4.500578 21 O 2.428874 2.727847 2.540676 1.442199 2.055793 22 O 2.862894 3.387085 2.385978 2.346502 2.487698 23 H 3.719728 4.263608 3.325187 2.902312 2.837715 11 12 13 14 15 11 C 0.000000 12 H 1.093244 0.000000 13 H 1.095596 1.770164 0.000000 14 H 1.095007 1.780710 1.779519 0.000000 15 C 4.747649 4.544890 4.912395 5.769986 0.000000 16 H 5.304958 5.245422 5.534240 6.259277 1.095486 17 H 4.860355 4.751457 4.776896 5.931054 1.095384 18 H 5.434860 5.036200 5.642172 6.450769 1.093760 19 O 3.110186 2.498053 3.336935 4.118840 2.440440 20 O 4.251913 3.439025 4.526977 5.173572 2.862352 21 O 2.336068 3.307211 2.602277 2.560231 4.921373 22 O 3.642480 4.476771 4.005494 3.860696 5.017214 23 H 4.017304 4.893706 4.457942 3.970593 5.920267 16 17 18 19 20 16 H 0.000000 17 H 1.776711 0.000000 18 H 1.777427 1.779843 0.000000 19 O 3.402827 2.703902 2.669595 0.000000 20 O 3.853893 3.254465 2.546633 1.320435 0.000000 21 O 5.022384 5.011800 5.886593 4.413751 5.681713 22 O 4.796256 5.230452 6.018234 5.138248 6.332029 23 H 5.693091 6.179204 6.889240 5.879810 7.054903 21 22 23 21 O 0.000000 22 O 1.461557 0.000000 23 H 1.888306 0.973961 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.776320 0.112596 2.056872 2 6 0 -1.214811 -0.712965 1.488173 3 1 0 -0.687233 -1.635196 1.756379 4 1 0 -2.262337 -0.811584 1.784858 5 6 0 -1.108707 -0.482700 -0.019302 6 6 0 0.331168 -0.406978 -0.554353 7 1 0 0.298148 -0.091512 -1.605168 8 1 0 0.720397 -1.430989 -0.545158 9 6 0 1.350961 0.471261 0.191214 10 1 0 1.339277 0.251357 1.266161 11 6 0 1.210512 1.973663 -0.041485 12 1 0 0.240476 2.323073 0.322004 13 1 0 1.274660 2.207260 -1.109964 14 1 0 2.003238 2.516477 0.483851 15 6 0 -1.919836 -1.512412 -0.808541 16 1 0 -1.553454 -2.521165 -0.588834 17 1 0 -1.829746 -1.339362 -1.886411 18 1 0 -2.976100 -1.457273 -0.530015 19 8 0 -1.682377 0.869667 -0.334135 20 8 0 -2.931012 1.017468 0.069121 21 8 0 2.675666 0.171778 -0.293972 22 8 0 3.002106 -1.194080 0.111019 23 1 0 3.798212 -1.021563 0.644923 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1426231 0.7582609 0.6514382 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 593.1520605882 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 = 593.1365324910 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.79D-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) = -537.182461778 A.U. after 20 cycles NFock= 20 Conv=0.30D-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 -- -19.36646 -19.32170 -19.31803 -19.31648 -10.37221 Alpha occ. eigenvalues -- -10.35349 -10.29787 -10.29219 -10.28999 -10.28396 Alpha occ. eigenvalues -- -1.28766 -1.22341 -1.02631 -0.99063 -0.89036 Alpha occ. eigenvalues -- -0.85739 -0.80815 -0.79882 -0.70135 -0.66825 Alpha occ. eigenvalues -- -0.62316 -0.60724 -0.59633 -0.59090 -0.56412 Alpha occ. eigenvalues -- -0.55007 -0.52659 -0.51878 -0.50309 -0.48896 Alpha occ. eigenvalues -- -0.48251 -0.48035 -0.47164 -0.45532 -0.44767 Alpha occ. eigenvalues -- -0.43788 -0.42665 -0.40064 -0.36553 -0.36419 Alpha occ. eigenvalues -- -0.35657 Alpha virt. eigenvalues -- 0.02675 0.03440 0.03834 0.03923 0.05223 Alpha virt. eigenvalues -- 0.05329 0.05483 0.06087 0.06548 0.07359 Alpha virt. eigenvalues -- 0.07825 0.07990 0.08588 0.09019 0.10130 Alpha virt. eigenvalues -- 0.10767 0.11245 0.11778 0.11912 0.12487 Alpha virt. eigenvalues -- 0.12854 0.13099 0.13324 0.13615 0.13917 Alpha virt. eigenvalues -- 0.14273 0.15070 0.15433 0.15690 0.16345 Alpha virt. eigenvalues -- 0.16453 0.16763 0.16872 0.17660 0.17973 Alpha virt. eigenvalues -- 0.18475 0.19038 0.19686 0.19852 0.20798 Alpha virt. eigenvalues -- 0.20875 0.21462 0.22093 0.22590 0.23022 Alpha virt. eigenvalues -- 0.23306 0.23712 0.24306 0.25004 0.25166 Alpha virt. eigenvalues -- 0.25593 0.26067 0.26224 0.27152 0.27512 Alpha virt. eigenvalues -- 0.27744 0.28483 0.28990 0.29626 0.29891 Alpha virt. eigenvalues -- 0.30148 0.30667 0.31199 0.31945 0.32157 Alpha virt. eigenvalues -- 0.32817 0.32971 0.33477 0.33759 0.34037 Alpha virt. eigenvalues -- 0.34753 0.34997 0.35403 0.36112 0.36370 Alpha virt. eigenvalues -- 0.37288 0.37811 0.38238 0.38315 0.38517 Alpha virt. eigenvalues -- 0.39063 0.39261 0.39820 0.40274 0.40467 Alpha virt. eigenvalues -- 0.40630 0.41058 0.41539 0.41910 0.42247 Alpha virt. eigenvalues -- 0.42985 0.43053 0.43521 0.43709 0.44382 Alpha virt. eigenvalues -- 0.44906 0.45534 0.46035 0.46088 0.46677 Alpha virt. eigenvalues -- 0.47277 0.48086 0.48344 0.48816 0.49105 Alpha virt. eigenvalues -- 0.49721 0.50346 0.50500 0.51545 0.51911 Alpha virt. eigenvalues -- 0.52240 0.52803 0.52961 0.53234 0.53935 Alpha virt. eigenvalues -- 0.54189 0.55029 0.55424 0.55822 0.56300 Alpha virt. eigenvalues -- 0.56913 0.57785 0.58107 0.58830 0.59241 Alpha virt. eigenvalues -- 0.59527 0.60271 0.60948 0.61372 0.61860 Alpha virt. eigenvalues -- 0.62526 0.63040 0.64115 0.64659 0.64692 Alpha virt. eigenvalues -- 0.65064 0.66378 0.66724 0.67388 0.67872 Alpha virt. eigenvalues -- 0.68522 0.69317 0.70130 0.70677 0.71445 Alpha virt. eigenvalues -- 0.71926 0.72323 0.73185 0.73778 0.74692 Alpha virt. eigenvalues -- 0.75299 0.75531 0.76239 0.76587 0.76909 Alpha virt. eigenvalues -- 0.77380 0.79020 0.79277 0.79888 0.80346 Alpha virt. eigenvalues -- 0.81157 0.81720 0.82017 0.82423 0.83176 Alpha virt. eigenvalues -- 0.83682 0.84528 0.84953 0.85306 0.85662 Alpha virt. eigenvalues -- 0.86055 0.86765 0.87528 0.87785 0.88635 Alpha virt. eigenvalues -- 0.88836 0.89416 0.89619 0.90870 0.91257 Alpha virt. eigenvalues -- 0.91725 0.92048 0.92781 0.93335 0.93670 Alpha virt. eigenvalues -- 0.93931 0.94117 0.94418 0.95578 0.95931 Alpha virt. eigenvalues -- 0.96394 0.97051 0.97601 0.98695 0.99080 Alpha virt. eigenvalues -- 0.99143 0.99744 1.00409 1.00638 1.01590 Alpha virt. eigenvalues -- 1.01835 1.02507 1.03491 1.03907 1.04791 Alpha virt. eigenvalues -- 1.05424 1.05760 1.06248 1.07389 1.07597 Alpha virt. eigenvalues -- 1.08078 1.08916 1.09295 1.10038 1.10499 Alpha virt. eigenvalues -- 1.10798 1.11732 1.11893 1.12542 1.13265 Alpha virt. eigenvalues -- 1.14140 1.14898 1.15293 1.16088 1.16282 Alpha virt. eigenvalues -- 1.17574 1.18987 1.19327 1.20510 1.20776 Alpha virt. eigenvalues -- 1.21096 1.22359 1.23245 1.23588 1.24182 Alpha virt. eigenvalues -- 1.24904 1.25663 1.27291 1.27779 1.28207 Alpha virt. eigenvalues -- 1.29408 1.29653 1.30351 1.31011 1.31360 Alpha virt. eigenvalues -- 1.32518 1.33096 1.33654 1.34317 1.34541 Alpha virt. eigenvalues -- 1.34895 1.36495 1.37172 1.37905 1.38665 Alpha virt. eigenvalues -- 1.39637 1.39812 1.40574 1.40850 1.41301 Alpha virt. eigenvalues -- 1.43112 1.43884 1.44008 1.44837 1.45173 Alpha virt. eigenvalues -- 1.46208 1.46717 1.47449 1.48361 1.49146 Alpha virt. eigenvalues -- 1.49262 1.50077 1.50681 1.51661 1.52419 Alpha virt. eigenvalues -- 1.53360 1.53715 1.54706 1.54737 1.55768 Alpha virt. eigenvalues -- 1.56644 1.57168 1.57442 1.58218 1.59005 Alpha virt. eigenvalues -- 1.59478 1.59885 1.60416 1.61360 1.61825 Alpha virt. eigenvalues -- 1.62828 1.63021 1.63213 1.63608 1.64626 Alpha virt. eigenvalues -- 1.65173 1.66132 1.66795 1.67007 1.67774 Alpha virt. eigenvalues -- 1.68511 1.69565 1.69800 1.70524 1.71322 Alpha virt. eigenvalues -- 1.71890 1.72294 1.73641 1.73657 1.75018 Alpha virt. eigenvalues -- 1.75310 1.75852 1.77151 1.77742 1.77989 Alpha virt. eigenvalues -- 1.78234 1.79763 1.80274 1.81315 1.81553 Alpha virt. eigenvalues -- 1.82226 1.82966 1.83579 1.84527 1.85326 Alpha virt. eigenvalues -- 1.86111 1.87343 1.88057 1.88606 1.88783 Alpha virt. eigenvalues -- 1.90056 1.90963 1.91616 1.92167 1.93221 Alpha virt. eigenvalues -- 1.93839 1.94323 1.95177 1.96005 1.98378 Alpha virt. eigenvalues -- 1.98689 2.00305 2.01090 2.01502 2.02374 Alpha virt. eigenvalues -- 2.02950 2.03987 2.04865 2.05926 2.06858 Alpha virt. eigenvalues -- 2.07494 2.08111 2.08850 2.09611 2.10595 Alpha virt. eigenvalues -- 2.12096 2.12306 2.12750 2.13872 2.14769 Alpha virt. eigenvalues -- 2.15981 2.16855 2.17794 2.18313 2.19354 Alpha virt. eigenvalues -- 2.19558 2.21106 2.21467 2.22155 2.23678 Alpha virt. eigenvalues -- 2.24963 2.25307 2.25648 2.26550 2.27966 Alpha virt. eigenvalues -- 2.29463 2.29935 2.31140 2.31216 2.31884 Alpha virt. eigenvalues -- 2.32484 2.34392 2.35222 2.35683 2.37374 Alpha virt. eigenvalues -- 2.38262 2.38923 2.39467 2.40297 2.41486 Alpha virt. eigenvalues -- 2.44341 2.45049 2.45733 2.47727 2.48207 Alpha virt. eigenvalues -- 2.50240 2.51507 2.53465 2.54192 2.55240 Alpha virt. eigenvalues -- 2.56927 2.57999 2.58652 2.60485 2.61847 Alpha virt. eigenvalues -- 2.62360 2.63173 2.64352 2.68596 2.70154 Alpha virt. eigenvalues -- 2.70796 2.72027 2.74343 2.75265 2.76994 Alpha virt. eigenvalues -- 2.77732 2.80101 2.82343 2.84109 2.84310 Alpha virt. eigenvalues -- 2.85056 2.88792 2.91958 2.95047 2.95617 Alpha virt. eigenvalues -- 2.97772 2.97896 3.00002 3.02325 3.04590 Alpha virt. eigenvalues -- 3.05764 3.06244 3.09788 3.11925 3.14692 Alpha virt. eigenvalues -- 3.17695 3.18636 3.21131 3.22317 3.23514 Alpha virt. eigenvalues -- 3.26363 3.27615 3.27649 3.28897 3.30610 Alpha virt. eigenvalues -- 3.30736 3.33007 3.34321 3.34644 3.35941 Alpha virt. eigenvalues -- 3.36541 3.38401 3.39751 3.41960 3.42776 Alpha virt. eigenvalues -- 3.43339 3.45071 3.47720 3.48112 3.49030 Alpha virt. eigenvalues -- 3.49863 3.50773 3.53205 3.54119 3.55269 Alpha virt. eigenvalues -- 3.55774 3.56765 3.57689 3.59198 3.59561 Alpha virt. eigenvalues -- 3.59668 3.61512 3.62891 3.63796 3.64297 Alpha virt. eigenvalues -- 3.65207 3.66735 3.67095 3.68384 3.69049 Alpha virt. eigenvalues -- 3.69714 3.70832 3.71771 3.72397 3.74682 Alpha virt. eigenvalues -- 3.75489 3.76125 3.77366 3.79220 3.79701 Alpha virt. eigenvalues -- 3.81041 3.82450 3.82772 3.83450 3.83982 Alpha virt. eigenvalues -- 3.85699 3.86977 3.87125 3.89658 3.90273 Alpha virt. eigenvalues -- 3.90923 3.91867 3.92835 3.94438 3.95988 Alpha virt. eigenvalues -- 3.96579 3.97669 3.99882 4.01199 4.02512 Alpha virt. eigenvalues -- 4.03270 4.03913 4.05284 4.06070 4.06675 Alpha virt. eigenvalues -- 4.07275 4.08341 4.09491 4.10331 4.11515 Alpha virt. eigenvalues -- 4.13162 4.14116 4.14209 4.15121 4.15862 Alpha virt. eigenvalues -- 4.17157 4.18869 4.20360 4.21283 4.22383 Alpha virt. eigenvalues -- 4.23784 4.26750 4.27514 4.29093 4.30447 Alpha virt. eigenvalues -- 4.31595 4.32918 4.34119 4.34642 4.37506 Alpha virt. eigenvalues -- 4.39595 4.40339 4.41149 4.42738 4.43305 Alpha virt. eigenvalues -- 4.45132 4.46696 4.47257 4.50693 4.52176 Alpha virt. eigenvalues -- 4.53258 4.54446 4.55010 4.56137 4.57795 Alpha virt. eigenvalues -- 4.59208 4.60184 4.60661 4.61648 4.63454 Alpha virt. eigenvalues -- 4.64424 4.65497 4.66053 4.67659 4.68797 Alpha virt. eigenvalues -- 4.69565 4.71813 4.72836 4.73615 4.74971 Alpha virt. eigenvalues -- 4.75754 4.77579 4.78247 4.79598 4.80899 Alpha virt. eigenvalues -- 4.81475 4.83120 4.85152 4.86414 4.88079 Alpha virt. eigenvalues -- 4.90776 4.93135 4.93871 4.96201 4.97757 Alpha virt. eigenvalues -- 4.98071 5.00190 5.02546 5.03311 5.03991 Alpha virt. eigenvalues -- 5.06148 5.07448 5.09094 5.10249 5.10843 Alpha virt. eigenvalues -- 5.12183 5.13480 5.14237 5.15199 5.16924 Alpha virt. eigenvalues -- 5.17527 5.18890 5.20197 5.20499 5.22464 Alpha virt. eigenvalues -- 5.23105 5.25852 5.26717 5.27694 5.29562 Alpha virt. eigenvalues -- 5.30374 5.31258 5.33228 5.35005 5.36158 Alpha virt. eigenvalues -- 5.39419 5.40434 5.42500 5.44748 5.46469 Alpha virt. eigenvalues -- 5.47664 5.48289 5.50803 5.52602 5.55428 Alpha virt. eigenvalues -- 5.57270 5.59610 5.61883 5.64755 5.66142 Alpha virt. eigenvalues -- 5.68750 5.70330 5.77521 5.79898 5.81831 Alpha virt. eigenvalues -- 5.82853 5.84327 5.87101 5.89374 5.91349 Alpha virt. eigenvalues -- 5.94472 5.94598 5.96924 5.98606 5.99797 Alpha virt. eigenvalues -- 6.02026 6.03234 6.04355 6.07134 6.10277 Alpha virt. eigenvalues -- 6.13263 6.15925 6.27121 6.27325 6.28950 Alpha virt. eigenvalues -- 6.31179 6.31733 6.32708 6.41870 6.43689 Alpha virt. eigenvalues -- 6.47191 6.48310 6.52395 6.54480 6.57770 Alpha virt. eigenvalues -- 6.59803 6.61462 6.62584 6.65297 6.65672 Alpha virt. eigenvalues -- 6.66614 6.67882 6.70169 6.72038 6.74261 Alpha virt. eigenvalues -- 6.76468 6.79447 6.81918 6.82911 6.83781 Alpha virt. eigenvalues -- 6.84160 6.87605 6.91877 6.94173 6.96465 Alpha virt. eigenvalues -- 6.98185 7.01265 7.07646 7.08785 7.10103 Alpha virt. eigenvalues -- 7.18030 7.18346 7.19166 7.21664 7.25457 Alpha virt. eigenvalues -- 7.32035 7.35945 7.41148 7.46791 7.49412 Alpha virt. eigenvalues -- 7.54967 7.68726 7.80668 7.84097 7.97745 Alpha virt. eigenvalues -- 8.15966 8.33130 8.39039 13.52231 14.71716 Alpha virt. eigenvalues -- 15.43328 15.72955 17.40086 17.53648 17.82550 Alpha virt. eigenvalues -- 17.92208 18.54687 19.49903 Beta occ. eigenvalues -- -19.35759 -19.31803 -19.31649 -19.30478 -10.37254 Beta occ. eigenvalues -- -10.35349 -10.29788 -10.29203 -10.28979 -10.28394 Beta occ. eigenvalues -- -1.25871 -1.22341 -1.02607 -0.96875 -0.87045 Beta occ. eigenvalues -- -0.85609 -0.80715 -0.79841 -0.69883 -0.66116 Beta occ. eigenvalues -- -0.62265 -0.60384 -0.58939 -0.56177 -0.55386 Beta occ. eigenvalues -- -0.53772 -0.52319 -0.50651 -0.50091 -0.48504 Beta occ. eigenvalues -- -0.48032 -0.47154 -0.46545 -0.45198 -0.44028 Beta occ. eigenvalues -- -0.43189 -0.42375 -0.39936 -0.35704 -0.34569 Beta virt. eigenvalues -- -0.03201 0.02679 0.03462 0.03865 0.03923 Beta virt. eigenvalues -- 0.05260 0.05340 0.05492 0.06135 0.06549 Beta virt. eigenvalues -- 0.07368 0.07863 0.08002 0.08607 0.09030 Beta virt. eigenvalues -- 0.10157 0.10797 0.11263 0.11819 0.12067 Beta virt. eigenvalues -- 0.12578 0.12933 0.13177 0.13342 0.13631 Beta virt. eigenvalues -- 0.13949 0.14327 0.15155 0.15454 0.15727 Beta virt. eigenvalues -- 0.16354 0.16536 0.16817 0.16899 0.17878 Beta virt. eigenvalues -- 0.18249 0.18541 0.19050 0.19719 0.19928 Beta virt. eigenvalues -- 0.20802 0.20920 0.21997 0.22156 0.22668 Beta virt. eigenvalues -- 0.23084 0.23355 0.24026 0.24415 0.25108 Beta virt. eigenvalues -- 0.25257 0.25671 0.26260 0.26320 0.27269 Beta virt. eigenvalues -- 0.27655 0.27764 0.28519 0.29069 0.29760 Beta virt. eigenvalues -- 0.29953 0.30258 0.30790 0.31305 0.31991 Beta virt. eigenvalues -- 0.32185 0.32862 0.33054 0.33532 0.33806 Beta virt. eigenvalues -- 0.34100 0.34785 0.35010 0.35425 0.36146 Beta virt. eigenvalues -- 0.36391 0.37311 0.37826 0.38252 0.38358 Beta virt. eigenvalues -- 0.38548 0.39080 0.39290 0.39850 0.40304 Beta virt. eigenvalues -- 0.40542 0.40638 0.41076 0.41569 0.41962 Beta virt. eigenvalues -- 0.42259 0.42995 0.43091 0.43532 0.43754 Beta virt. eigenvalues -- 0.44422 0.44975 0.45586 0.46063 0.46138 Beta virt. eigenvalues -- 0.46687 0.47305 0.48100 0.48365 0.48862 Beta virt. eigenvalues -- 0.49128 0.49756 0.50382 0.50555 0.51562 Beta virt. eigenvalues -- 0.51924 0.52249 0.52815 0.52998 0.53312 Beta virt. eigenvalues -- 0.53953 0.54198 0.55040 0.55437 0.55863 Beta virt. eigenvalues -- 0.56340 0.56955 0.57799 0.58121 0.58868 Beta virt. eigenvalues -- 0.59278 0.59587 0.60304 0.61007 0.61428 Beta virt. eigenvalues -- 0.61920 0.62548 0.63062 0.64157 0.64688 Beta virt. eigenvalues -- 0.64801 0.65133 0.66433 0.66765 0.67471 Beta virt. eigenvalues -- 0.67904 0.68558 0.69366 0.70173 0.70793 Beta virt. eigenvalues -- 0.71513 0.72006 0.72366 0.73218 0.73842 Beta virt. eigenvalues -- 0.74770 0.75388 0.75591 0.76373 0.76747 Beta virt. eigenvalues -- 0.77043 0.77449 0.79069 0.79312 0.79909 Beta virt. eigenvalues -- 0.80404 0.81177 0.81743 0.82118 0.82557 Beta virt. eigenvalues -- 0.83256 0.83958 0.84592 0.84990 0.85471 Beta virt. eigenvalues -- 0.85686 0.86118 0.86801 0.87564 0.87827 Beta virt. eigenvalues -- 0.88676 0.88916 0.89430 0.89650 0.90987 Beta virt. eigenvalues -- 0.91311 0.91749 0.92132 0.92804 0.93406 Beta virt. eigenvalues -- 0.93808 0.94003 0.94128 0.94472 0.95721 Beta virt. eigenvalues -- 0.95975 0.96512 0.97172 0.97648 0.98728 Beta virt. eigenvalues -- 0.99105 0.99197 0.99823 1.00440 1.00720 Beta virt. eigenvalues -- 1.01704 1.01901 1.02556 1.03515 1.04038 Beta virt. eigenvalues -- 1.04910 1.05462 1.05831 1.06327 1.07447 Beta virt. eigenvalues -- 1.07768 1.08193 1.08987 1.09345 1.10080 Beta virt. eigenvalues -- 1.10543 1.11021 1.11800 1.11931 1.12581 Beta virt. eigenvalues -- 1.13306 1.14195 1.14920 1.15305 1.16114 Beta virt. eigenvalues -- 1.16338 1.17595 1.18999 1.19336 1.20527 Beta virt. eigenvalues -- 1.20811 1.21135 1.22399 1.23268 1.23632 Beta virt. eigenvalues -- 1.24206 1.24929 1.25709 1.27345 1.27831 Beta virt. eigenvalues -- 1.28254 1.29448 1.29666 1.30384 1.31062 Beta virt. eigenvalues -- 1.31412 1.32558 1.33224 1.33775 1.34415 Beta virt. eigenvalues -- 1.34596 1.34904 1.36542 1.37210 1.37943 Beta virt. eigenvalues -- 1.38766 1.39651 1.39880 1.40638 1.40948 Beta virt. eigenvalues -- 1.41352 1.43203 1.43898 1.44060 1.44959 Beta virt. eigenvalues -- 1.45234 1.46223 1.46837 1.47554 1.48597 Beta virt. eigenvalues -- 1.49254 1.49453 1.50192 1.50743 1.51808 Beta virt. eigenvalues -- 1.52588 1.53426 1.53749 1.54753 1.54911 Beta virt. eigenvalues -- 1.55829 1.56665 1.57198 1.57493 1.58320 Beta virt. eigenvalues -- 1.59027 1.59506 1.59918 1.60479 1.61400 Beta virt. eigenvalues -- 1.61910 1.62880 1.63062 1.63303 1.63668 Beta virt. eigenvalues -- 1.64690 1.65204 1.66218 1.66894 1.67079 Beta virt. eigenvalues -- 1.67796 1.68682 1.69643 1.69827 1.70605 Beta virt. eigenvalues -- 1.71415 1.71950 1.72363 1.73747 1.73828 Beta virt. eigenvalues -- 1.75063 1.75384 1.75918 1.77205 1.77790 Beta virt. eigenvalues -- 1.78026 1.78328 1.79838 1.80330 1.81366 Beta virt. eigenvalues -- 1.81607 1.82275 1.83053 1.83661 1.84601 Beta virt. eigenvalues -- 1.85437 1.86256 1.87371 1.88165 1.88677 Beta virt. eigenvalues -- 1.88923 1.90146 1.91031 1.91718 1.92264 Beta virt. eigenvalues -- 1.93392 1.93890 1.94422 1.95384 1.96215 Beta virt. eigenvalues -- 1.98522 1.98802 2.00441 2.01143 2.01653 Beta virt. eigenvalues -- 2.02505 2.03078 2.04138 2.04962 2.06063 Beta virt. eigenvalues -- 2.06901 2.07622 2.08230 2.09107 2.09742 Beta virt. eigenvalues -- 2.10764 2.12291 2.12533 2.12988 2.14033 Beta virt. eigenvalues -- 2.14842 2.16178 2.17007 2.17885 2.18708 Beta virt. eigenvalues -- 2.19472 2.19881 2.21463 2.21720 2.22872 Beta virt. eigenvalues -- 2.23955 2.25339 2.25731 2.26366 2.26944 Beta virt. eigenvalues -- 2.28072 2.29802 2.30186 2.31282 2.31418 Beta virt. eigenvalues -- 2.32241 2.32767 2.34733 2.35509 2.36110 Beta virt. eigenvalues -- 2.37575 2.38555 2.39229 2.39602 2.40400 Beta virt. eigenvalues -- 2.41675 2.44521 2.45161 2.45855 2.47906 Beta virt. eigenvalues -- 2.48464 2.50407 2.51836 2.53570 2.54372 Beta virt. eigenvalues -- 2.55432 2.57057 2.58230 2.58893 2.60709 Beta virt. eigenvalues -- 2.62359 2.62598 2.63494 2.64631 2.69066 Beta virt. eigenvalues -- 2.70285 2.71097 2.72293 2.74533 2.75376 Beta virt. eigenvalues -- 2.77236 2.78025 2.80287 2.82520 2.84286 Beta virt. eigenvalues -- 2.84487 2.85258 2.89003 2.92020 2.95318 Beta virt. eigenvalues -- 2.95699 2.98020 2.98234 3.00199 3.02656 Beta virt. eigenvalues -- 3.04686 3.05928 3.06424 3.09908 3.12094 Beta virt. eigenvalues -- 3.14732 3.17926 3.18887 3.21249 3.22350 Beta virt. eigenvalues -- 3.23939 3.26748 3.27689 3.28063 3.29161 Beta virt. eigenvalues -- 3.30804 3.30895 3.33156 3.34424 3.34723 Beta virt. eigenvalues -- 3.36034 3.36804 3.38653 3.39782 3.42117 Beta virt. eigenvalues -- 3.43079 3.43485 3.45277 3.47800 3.48175 Beta virt. eigenvalues -- 3.49099 3.49927 3.50871 3.53267 3.54251 Beta virt. eigenvalues -- 3.55292 3.55832 3.56810 3.57753 3.59239 Beta virt. eigenvalues -- 3.59628 3.59794 3.61540 3.62979 3.63837 Beta virt. eigenvalues -- 3.64327 3.65252 3.66813 3.67141 3.68460 Beta virt. eigenvalues -- 3.69141 3.69739 3.70884 3.71849 3.72502 Beta virt. eigenvalues -- 3.74760 3.75561 3.76172 3.77413 3.79267 Beta virt. eigenvalues -- 3.79739 3.81077 3.82480 3.82830 3.83496 Beta virt. eigenvalues -- 3.84075 3.85761 3.87037 3.87190 3.89708 Beta virt. eigenvalues -- 3.90308 3.90958 3.91897 3.92918 3.94473 Beta virt. eigenvalues -- 3.96032 3.96634 3.97792 3.99962 4.01252 Beta virt. eigenvalues -- 4.02544 4.03303 4.04040 4.05306 4.06105 Beta virt. eigenvalues -- 4.06772 4.07308 4.08397 4.09557 4.10444 Beta virt. eigenvalues -- 4.11542 4.13201 4.14157 4.14287 4.15185 Beta virt. eigenvalues -- 4.15970 4.17307 4.18928 4.20497 4.21333 Beta virt. eigenvalues -- 4.22432 4.23886 4.26798 4.27692 4.29165 Beta virt. eigenvalues -- 4.30628 4.31634 4.33018 4.34218 4.34666 Beta virt. eigenvalues -- 4.37647 4.39651 4.40416 4.41178 4.42875 Beta virt. eigenvalues -- 4.43496 4.45321 4.46831 4.47563 4.50946 Beta virt. eigenvalues -- 4.52409 4.53526 4.54658 4.55056 4.56440 Beta virt. eigenvalues -- 4.57843 4.59470 4.60356 4.60824 4.62210 Beta virt. eigenvalues -- 4.63783 4.64654 4.65573 4.66711 4.67711 Beta virt. eigenvalues -- 4.68922 4.69787 4.72114 4.73640 4.73833 Beta virt. eigenvalues -- 4.75272 4.75811 4.78044 4.78467 4.79760 Beta virt. eigenvalues -- 4.81009 4.81906 4.83209 4.85282 4.86528 Beta virt. eigenvalues -- 4.88322 4.90941 4.93354 4.94389 4.96272 Beta virt. eigenvalues -- 4.97917 4.98269 5.00235 5.02592 5.03376 Beta virt. eigenvalues -- 5.04072 5.06183 5.07510 5.09129 5.10374 Beta virt. eigenvalues -- 5.10892 5.12219 5.13543 5.14290 5.15284 Beta virt. eigenvalues -- 5.17006 5.17569 5.18930 5.20222 5.20555 Beta virt. eigenvalues -- 5.22514 5.23253 5.25961 5.26768 5.27769 Beta virt. eigenvalues -- 5.29635 5.30402 5.31318 5.33285 5.35164 Beta virt. eigenvalues -- 5.36231 5.39447 5.40493 5.42535 5.44786 Beta virt. eigenvalues -- 5.46508 5.47703 5.48382 5.50864 5.52633 Beta virt. eigenvalues -- 5.55453 5.57355 5.59649 5.61921 5.64790 Beta virt. eigenvalues -- 5.66196 5.68786 5.70343 5.78383 5.80030 Beta virt. eigenvalues -- 5.82073 5.83179 5.84348 5.87185 5.89435 Beta virt. eigenvalues -- 5.91419 5.94623 5.94798 5.97216 5.98935 Beta virt. eigenvalues -- 6.00157 6.02093 6.03629 6.05053 6.07706 Beta virt. eigenvalues -- 6.10614 6.14759 6.16099 6.27507 6.30066 Beta virt. eigenvalues -- 6.31342 6.31988 6.32340 6.36276 6.42213 Beta virt. eigenvalues -- 6.43923 6.47496 6.49581 6.54402 6.54880 Beta virt. eigenvalues -- 6.57904 6.60705 6.62092 6.63583 6.65390 Beta virt. eigenvalues -- 6.66324 6.67233 6.70002 6.70557 6.73397 Beta virt. eigenvalues -- 6.74666 6.76582 6.80525 6.81972 6.84021 Beta virt. eigenvalues -- 6.86913 6.88012 6.89529 6.93132 6.94438 Beta virt. eigenvalues -- 6.96565 6.98354 7.05447 7.08581 7.08866 Beta virt. eigenvalues -- 7.11843 7.18225 7.20383 7.21901 7.22056 Beta virt. eigenvalues -- 7.26633 7.32119 7.38724 7.42736 7.47046 Beta virt. eigenvalues -- 7.52266 7.55002 7.68739 7.81534 7.84383 Beta virt. eigenvalues -- 7.98996 8.15969 8.33141 8.40033 13.55084 Beta virt. eigenvalues -- 14.71717 15.43338 15.74270 17.40095 17.53659 Beta virt. eigenvalues -- 17.82581 17.92212 18.54705 19.49931 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.479574 0.400962 -0.033189 -0.016269 -0.097388 -0.075128 2 C 0.400962 7.114830 0.356792 0.538664 -0.785388 -0.052871 3 H -0.033189 0.356792 0.365923 0.004956 0.018605 0.021307 4 H -0.016269 0.538664 0.004956 0.430669 -0.163378 0.026316 5 C -0.097388 -0.785388 0.018605 -0.163378 7.189765 -0.665685 6 C -0.075128 -0.052871 0.021307 0.026316 -0.665685 6.852258 7 H 0.012811 0.083121 0.010294 0.007323 -0.345849 0.347211 8 H -0.008666 0.006933 0.006592 -0.000326 -0.086379 0.423139 9 C -0.009301 -0.108485 -0.013507 0.006282 0.096016 -0.128201 10 H -0.004076 0.010306 -0.002558 0.004853 0.072554 -0.099430 11 C -0.006913 -0.024152 0.000805 -0.003831 0.018892 0.020228 12 H 0.005283 -0.005429 -0.000399 -0.001320 -0.008931 -0.000738 13 H -0.001010 0.000614 0.000421 -0.000128 0.021214 -0.018050 14 H -0.001263 -0.003283 0.000130 -0.000328 -0.000768 -0.001849 15 C 0.013567 -0.224080 -0.042752 -0.060018 -0.514224 -0.180906 16 H 0.002496 -0.036340 -0.008693 -0.006011 0.025801 -0.025108 17 H -0.000001 0.007145 -0.003232 0.000081 -0.109742 -0.035119 18 H -0.003672 -0.067824 -0.001250 -0.012557 -0.043975 -0.000730 19 O 0.024810 0.141865 0.000731 0.001238 -0.417031 0.055168 20 O 0.005546 0.023733 0.002378 0.017504 -0.237418 0.015630 21 O 0.004966 0.007642 0.000066 -0.000401 -0.034097 0.097813 22 O -0.001875 0.001903 0.001229 -0.000565 -0.008340 0.114963 23 H -0.000012 0.000414 0.000457 -0.000061 0.009862 -0.012765 7 8 9 10 11 12 1 H 0.012811 -0.008666 -0.009301 -0.004076 -0.006913 0.005283 2 C 0.083121 0.006933 -0.108485 0.010306 -0.024152 -0.005429 3 H 0.010294 0.006592 -0.013507 -0.002558 0.000805 -0.000399 4 H 0.007323 -0.000326 0.006282 0.004853 -0.003831 -0.001320 5 C -0.345849 -0.086379 0.096016 0.072554 0.018892 -0.008931 6 C 0.347211 0.423139 -0.128201 -0.099430 0.020228 -0.000738 7 H 1.048895 0.007858 -0.207598 0.003897 -0.099314 0.023786 8 H 0.007858 0.557548 -0.154033 -0.009265 0.020731 0.003282 9 C -0.207598 -0.154033 6.193620 0.253826 -0.140238 0.033824 10 H 0.003897 -0.009265 0.253826 0.640056 -0.082388 0.014512 11 C -0.099314 0.020731 -0.140238 -0.082388 6.194157 0.271193 12 H 0.023786 0.003282 0.033824 0.014512 0.271193 0.345243 13 H -0.037731 -0.000315 -0.058809 -0.008918 0.431806 -0.031454 14 H -0.013186 -0.002056 -0.038173 -0.049459 0.474953 -0.032998 15 C -0.165742 -0.034461 0.036990 0.004405 0.002509 0.000180 16 H -0.009547 -0.011999 0.011054 0.001165 0.001281 0.000348 17 H -0.046585 -0.011512 0.011789 0.000971 -0.001098 -0.001017 18 H -0.010474 0.001796 0.001098 -0.000497 0.001159 0.000198 19 O 0.001259 0.014535 -0.007580 -0.000281 -0.021463 -0.003599 20 O -0.001779 -0.004099 -0.000778 -0.001792 0.003989 0.009015 21 O 0.072430 0.040787 -0.293525 -0.084505 0.006573 -0.006623 22 O -0.035006 -0.083833 -0.117530 0.028451 -0.015131 -0.002055 23 H 0.001721 0.008617 -0.010165 0.022765 0.001562 0.000820 13 14 15 16 17 18 1 H -0.001010 -0.001263 0.013567 0.002496 -0.000001 -0.003672 2 C 0.000614 -0.003283 -0.224080 -0.036340 0.007145 -0.067824 3 H 0.000421 0.000130 -0.042752 -0.008693 -0.003232 -0.001250 4 H -0.000128 -0.000328 -0.060018 -0.006011 0.000081 -0.012557 5 C 0.021214 -0.000768 -0.514224 0.025801 -0.109742 -0.043975 6 C -0.018050 -0.001849 -0.180906 -0.025108 -0.035119 -0.000730 7 H -0.037731 -0.013186 -0.165742 -0.009547 -0.046585 -0.010474 8 H -0.000315 -0.002056 -0.034461 -0.011999 -0.011512 0.001796 9 C -0.058809 -0.038173 0.036990 0.011054 0.011789 0.001098 10 H -0.008918 -0.049459 0.004405 0.001165 0.000971 -0.000497 11 C 0.431806 0.474953 0.002509 0.001281 -0.001098 0.001159 12 H -0.031454 -0.032998 0.000180 0.000348 -0.001017 0.000198 13 H 0.404169 0.031896 -0.000181 -0.000100 -0.000148 0.000341 14 H 0.031896 0.415513 -0.000777 -0.000074 -0.000112 0.000140 15 C -0.000181 -0.000777 7.182233 0.433607 0.509585 0.461576 16 H -0.000100 -0.000074 0.433607 0.383725 -0.001359 0.002438 17 H -0.000148 -0.000112 0.509585 -0.001359 0.432833 -0.017832 18 H 0.000341 0.000140 0.461576 0.002438 -0.017832 0.395124 19 O 0.000811 -0.003245 0.086492 -0.009345 0.039717 -0.007537 20 O -0.000795 0.000857 0.056907 0.000152 0.005332 0.001242 21 O 0.011439 0.029987 0.000540 0.000278 -0.000942 -0.000041 22 O -0.001504 0.002545 0.000132 -0.000826 0.000201 0.000406 23 H -0.000613 -0.001522 -0.000712 -0.000162 0.000094 -0.000024 19 20 21 22 23 1 H 0.024810 0.005546 0.004966 -0.001875 -0.000012 2 C 0.141865 0.023733 0.007642 0.001903 0.000414 3 H 0.000731 0.002378 0.000066 0.001229 0.000457 4 H 0.001238 0.017504 -0.000401 -0.000565 -0.000061 5 C -0.417031 -0.237418 -0.034097 -0.008340 0.009862 6 C 0.055168 0.015630 0.097813 0.114963 -0.012765 7 H 0.001259 -0.001779 0.072430 -0.035006 0.001721 8 H 0.014535 -0.004099 0.040787 -0.083833 0.008617 9 C -0.007580 -0.000778 -0.293525 -0.117530 -0.010165 10 H -0.000281 -0.001792 -0.084505 0.028451 0.022765 11 C -0.021463 0.003989 0.006573 -0.015131 0.001562 12 H -0.003599 0.009015 -0.006623 -0.002055 0.000820 13 H 0.000811 -0.000795 0.011439 -0.001504 -0.000613 14 H -0.003245 0.000857 0.029987 0.002545 -0.001522 15 C 0.086492 0.056907 0.000540 0.000132 -0.000712 16 H -0.009345 0.000152 0.000278 -0.000826 -0.000162 17 H 0.039717 0.005332 -0.000942 0.000201 0.000094 18 H -0.007537 0.001242 -0.000041 0.000406 -0.000024 19 O 8.642853 -0.267427 0.003536 0.000294 -0.000069 20 O -0.267427 8.828738 0.000105 0.000007 0.000005 21 O 0.003536 0.000105 8.787080 -0.102687 -0.001128 22 O 0.000294 0.000007 -0.102687 8.390760 0.153350 23 H -0.000069 0.000005 -0.001128 0.153350 0.664947 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.019877 -0.017026 -0.004168 -0.012154 0.001563 -0.012037 2 C -0.017026 -0.070256 0.010612 -0.001773 0.047198 -0.000304 3 H -0.004168 0.010612 -0.000730 0.006373 -0.004707 0.005896 4 H -0.012154 -0.001773 0.006373 0.009410 -0.001490 0.006536 5 C 0.001563 0.047198 -0.004707 -0.001490 -0.026925 -0.089152 6 C -0.012037 -0.000304 0.005896 0.006536 -0.089152 0.162915 7 H -0.002218 -0.010351 0.001025 0.000152 -0.028654 0.017918 8 H 0.002814 0.006112 -0.002013 -0.000122 0.011390 -0.026640 9 C 0.003913 0.002641 -0.002181 -0.001984 -0.018580 -0.009831 10 H 0.002941 0.004621 -0.001039 0.000134 -0.004017 -0.003442 11 C 0.001052 0.005521 -0.000404 0.000040 0.000610 -0.001714 12 H 0.000730 0.000751 -0.000087 -0.000216 -0.001314 -0.000983 13 H 0.000132 0.000776 0.000009 0.000061 -0.000330 0.000507 14 H -0.000443 -0.000402 0.000034 -0.000022 -0.000466 -0.000438 15 C 0.013572 0.040468 -0.007454 -0.005607 0.060591 -0.052866 16 H 0.000426 -0.002996 0.000133 -0.000684 -0.006831 -0.001686 17 H 0.000090 0.003800 0.000088 0.000588 0.008288 0.007524 18 H 0.001279 0.006153 -0.001064 -0.000874 0.002044 -0.005983 19 O 0.010724 -0.021098 -0.002456 -0.007525 0.054548 0.015175 20 O -0.010273 -0.007034 0.002226 0.007662 -0.009974 0.002082 21 O 0.000077 -0.000167 -0.000056 -0.000039 0.000776 -0.001410 22 O -0.000276 -0.000401 0.000094 -0.000005 -0.000221 0.002033 23 H 0.000006 -0.000015 0.000001 -0.000003 0.000082 -0.000466 7 8 9 10 11 12 1 H -0.002218 0.002814 0.003913 0.002941 0.001052 0.000730 2 C -0.010351 0.006112 0.002641 0.004621 0.005521 0.000751 3 H 0.001025 -0.002013 -0.002181 -0.001039 -0.000404 -0.000087 4 H 0.000152 -0.000122 -0.001984 0.000134 0.000040 -0.000216 5 C -0.028654 0.011390 -0.018580 -0.004017 0.000610 -0.001314 6 C 0.017918 -0.026640 -0.009831 -0.003442 -0.001714 -0.000983 7 H 0.003222 -0.008789 0.014503 -0.002432 0.000294 0.000220 8 H -0.008789 0.019326 -0.005987 0.005997 0.000803 0.000235 9 C 0.014503 -0.005987 0.028578 -0.010385 -0.001858 -0.000379 10 H -0.002432 0.005997 -0.010385 0.010230 -0.000085 0.000697 11 C 0.000294 0.000803 -0.001858 -0.000085 -0.000689 0.000191 12 H 0.000220 0.000235 -0.000379 0.000697 0.000191 -0.000963 13 H 0.000785 -0.000033 -0.000387 -0.000232 -0.000723 0.000223 14 H 0.001003 -0.000755 0.002294 -0.002999 -0.001860 -0.000392 15 C 0.010938 -0.003663 -0.000493 -0.001157 -0.001732 0.000281 16 H -0.000515 0.000640 0.000266 0.000162 0.000067 0.000059 17 H 0.001775 0.000247 -0.001204 -0.000159 -0.000359 -0.000100 18 H 0.000741 -0.000633 0.000411 -0.000189 -0.000071 0.000006 19 O 0.000039 0.002256 0.000355 0.002167 0.001176 0.002285 20 O 0.000631 -0.000846 -0.000702 -0.000137 0.000846 -0.000500 21 O -0.000373 0.000732 -0.000367 0.000431 0.000279 -0.000106 22 O 0.000321 -0.001343 0.000627 -0.000991 -0.000143 -0.000059 23 H -0.000073 0.000221 0.000059 0.000171 0.000066 0.000014 13 14 15 16 17 18 1 H 0.000132 -0.000443 0.013572 0.000426 0.000090 0.001279 2 C 0.000776 -0.000402 0.040468 -0.002996 0.003800 0.006153 3 H 0.000009 0.000034 -0.007454 0.000133 0.000088 -0.001064 4 H 0.000061 -0.000022 -0.005607 -0.000684 0.000588 -0.000874 5 C -0.000330 -0.000466 0.060591 -0.006831 0.008288 0.002044 6 C 0.000507 -0.000438 -0.052866 -0.001686 0.007524 -0.005983 7 H 0.000785 0.001003 0.010938 -0.000515 0.001775 0.000741 8 H -0.000033 -0.000755 -0.003663 0.000640 0.000247 -0.000633 9 C -0.000387 0.002294 -0.000493 0.000266 -0.001204 0.000411 10 H -0.000232 -0.002999 -0.001157 0.000162 -0.000159 -0.000189 11 C -0.000723 -0.001860 -0.001732 0.000067 -0.000359 -0.000071 12 H 0.000223 -0.000392 0.000281 0.000059 -0.000100 0.000006 13 H -0.000121 -0.000313 -0.000424 -0.000024 -0.000021 -0.000031 14 H -0.000313 0.004841 -0.000025 -0.000018 -0.000028 0.000048 15 C -0.000424 -0.000025 -0.008057 0.010553 -0.019676 -0.000324 16 H -0.000024 -0.000018 0.010553 -0.000526 -0.000149 0.001469 17 H -0.000021 -0.000028 -0.019676 -0.000149 0.003152 -0.002605 18 H -0.000031 0.000048 -0.000324 0.001469 -0.002605 -0.002000 19 O 0.000146 -0.001198 -0.050682 0.000450 0.002974 -0.006940 20 O -0.000030 0.000317 0.011125 0.000847 -0.004187 0.005317 21 O 0.000154 0.000153 0.000041 0.000053 -0.000017 -0.000004 22 O 0.000041 0.000202 0.000139 -0.000033 0.000010 0.000020 23 H -0.000004 -0.000019 0.000021 0.000002 0.000004 0.000000 19 20 21 22 23 1 H 0.010724 -0.010273 0.000077 -0.000276 0.000006 2 C -0.021098 -0.007034 -0.000167 -0.000401 -0.000015 3 H -0.002456 0.002226 -0.000056 0.000094 0.000001 4 H -0.007525 0.007662 -0.000039 -0.000005 -0.000003 5 C 0.054548 -0.009974 0.000776 -0.000221 0.000082 6 C 0.015175 0.002082 -0.001410 0.002033 -0.000466 7 H 0.000039 0.000631 -0.000373 0.000321 -0.000073 8 H 0.002256 -0.000846 0.000732 -0.001343 0.000221 9 C 0.000355 -0.000702 -0.000367 0.000627 0.000059 10 H 0.002167 -0.000137 0.000431 -0.000991 0.000171 11 C 0.001176 0.000846 0.000279 -0.000143 0.000066 12 H 0.002285 -0.000500 -0.000106 -0.000059 0.000014 13 H 0.000146 -0.000030 0.000154 0.000041 -0.000004 14 H -0.001198 0.000317 0.000153 0.000202 -0.000019 15 C -0.050682 0.011125 0.000041 0.000139 0.000021 16 H 0.000450 0.000847 0.000053 -0.000033 0.000002 17 H 0.002974 -0.004187 -0.000017 0.000010 0.000004 18 H -0.006940 0.005317 -0.000004 0.000020 0.000000 19 O 0.443398 -0.158888 -0.000021 -0.000125 0.000001 20 O -0.158888 0.875445 -0.000045 0.000013 -0.000004 21 O -0.000021 -0.000045 0.000188 -0.000339 0.000066 22 O -0.000125 0.000013 -0.000339 0.000628 -0.000241 23 H 0.000001 -0.000004 0.000066 -0.000241 0.000094 Mulliken charges and spin densities: 1 2 1 H 0.308746 0.000602 2 C -1.387070 -0.003171 3 H 0.314893 0.000134 4 H 0.227308 -0.001540 5 C 2.065885 -0.005570 6 C -0.677454 0.013635 7 H 0.352207 0.000162 8 H 0.315127 -0.000051 9 C 0.643422 -0.000690 10 H 0.285405 0.000285 11 C -1.055309 0.001306 12 H 0.386879 0.000591 13 H 0.257043 0.000159 14 H 0.193071 -0.000485 15 C -1.564869 -0.004431 16 H 0.247219 0.001668 17 H 0.220951 0.000035 18 H 0.300895 -0.003230 19 O -0.275734 0.286759 20 O -0.457053 0.713892 21 O -0.539294 0.000007 22 O -0.324890 -0.000048 23 H 0.162620 -0.000019 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.536122 -0.003974 5 C 2.065885 -0.005570 6 C -0.010121 0.013746 9 C 0.928827 -0.000405 11 C -0.218316 0.001572 15 C -0.795803 -0.005958 19 O -0.275734 0.286759 20 O -0.457053 0.713892 21 O -0.539294 0.000007 22 O -0.162270 -0.000067 Electronic spatial extent (au): = 1810.4266 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4852 Y= -1.5150 Z= 1.5238 Tot= 2.6121 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.2036 YY= -61.6992 ZZ= -59.2681 XY= 5.1200 XZ= 5.0004 YZ= -0.2533 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1466 YY= 0.3577 ZZ= 2.7889 XY= 5.1200 XZ= 5.0004 YZ= -0.2533 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 49.8858 YYY= 1.1436 ZZZ= -1.6575 XYY= 5.7800 XXY= -18.4106 XXZ= 20.0582 XZZ= 2.1150 YZZ= 0.9482 YYZ= 1.6043 XYZ= -4.5476 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1329.7675 YYYY= -536.9534 ZZZZ= -255.8727 XXXY= -35.7216 XXXZ= 79.3880 YYYX= -14.9557 YYYZ= -3.3038 ZZZX= 5.5927 ZZZY= -2.4612 XXYY= -339.3755 XXZZ= -271.8938 YYZZ= -132.6763 XXYZ= -14.2495 YYXZ= 4.3509 ZZXY= -9.7198 N-N= 5.931365324910D+02 E-N=-2.443997571797D+03 KE= 5.337102301250D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00024 -1.08694 -0.38785 -0.36257 2 C(13) 0.00228 2.56210 0.91422 0.85463 3 H(1) -0.00045 -2.01458 -0.71885 -0.67199 4 H(1) -0.00005 -0.22966 -0.08195 -0.07661 5 C(13) -0.00899 -10.11019 -3.60757 -3.37240 6 C(13) -0.00088 -0.98666 -0.35207 -0.32912 7 H(1) -0.00011 -0.49232 -0.17567 -0.16422 8 H(1) -0.00044 -1.95425 -0.69733 -0.65187 9 C(13) -0.00015 -0.16747 -0.05976 -0.05586 10 H(1) 0.00003 0.12622 0.04504 0.04210 11 C(13) 0.00077 0.86969 0.31033 0.29010 12 H(1) 0.00008 0.37028 0.13213 0.12351 13 H(1) -0.00001 -0.02583 -0.00922 -0.00862 14 H(1) 0.00006 0.25439 0.09077 0.08486 15 C(13) 0.00312 3.50453 1.25051 1.16899 16 H(1) -0.00032 -1.42027 -0.50679 -0.47375 17 H(1) -0.00021 -0.94933 -0.33875 -0.31666 18 H(1) -0.00016 -0.73169 -0.26109 -0.24407 19 O(17) 0.03948 -23.93530 -8.54071 -7.98396 20 O(17) 0.03864 -23.42541 -8.35877 -7.81388 21 O(17) -0.00003 0.02025 0.00723 0.00675 22 O(17) -0.00009 0.05621 0.02006 0.01875 23 H(1) 0.00000 -0.01704 -0.00608 -0.00568 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000473 -0.003899 0.004371 2 Atom -0.007236 -0.003196 0.010433 3 Atom -0.001056 0.001878 -0.000822 4 Atom -0.005319 0.003292 0.002027 5 Atom 0.000176 0.006362 -0.006538 6 Atom 0.004743 -0.001188 -0.003555 7 Atom 0.004895 -0.003053 -0.001842 8 Atom 0.001944 0.000213 -0.002157 9 Atom 0.005328 -0.002639 -0.002689 10 Atom 0.003407 -0.002026 -0.001381 11 Atom 0.006020 -0.002816 -0.003204 12 Atom 0.006595 -0.001256 -0.005339 13 Atom 0.003278 -0.001567 -0.001711 14 Atom 0.002224 -0.000939 -0.001285 15 Atom -0.000197 0.012926 -0.012730 16 Atom -0.002139 0.005618 -0.003480 17 Atom -0.004766 0.003829 0.000937 18 Atom -0.005957 0.014007 -0.008051 19 Atom -0.590982 -0.470173 1.061155 20 Atom -1.047337 -0.946732 1.994069 21 Atom 0.002013 -0.000941 -0.001071 22 Atom 0.001142 -0.000463 -0.000679 23 Atom 0.000864 -0.000370 -0.000494 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002760 0.006878 -0.003825 2 Atom -0.004080 -0.001147 -0.012832 3 Atom -0.003364 0.001720 -0.003301 4 Atom -0.002364 0.001778 -0.010389 5 Atom -0.009094 0.001455 -0.001713 6 Atom -0.005807 -0.001382 0.000673 7 Atom -0.003879 -0.004980 0.002274 8 Atom -0.003424 -0.000477 0.000505 9 Atom -0.001285 0.000667 -0.000216 10 Atom -0.001119 0.002140 -0.000474 11 Atom 0.002729 -0.000780 -0.000003 12 Atom 0.006969 0.001777 0.001465 13 Atom 0.002150 -0.001581 -0.000610 14 Atom 0.001409 0.000521 0.000262 15 Atom 0.009480 0.003807 0.008138 16 Atom -0.002296 0.000109 0.000607 17 Atom -0.001667 -0.001221 0.006905 18 Atom 0.002016 -0.000480 0.003952 19 Atom 0.252476 0.715648 0.737437 20 Atom 0.519378 1.306906 1.381419 21 Atom -0.000512 0.000008 0.000041 22 Atom -0.000803 0.000078 -0.000031 23 Atom -0.000450 0.000161 -0.000054 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0054 -2.899 -1.035 -0.967 0.4895 0.8720 -0.0032 1 H(1) Bbb -0.0053 -2.841 -1.014 -0.948 0.6761 -0.3818 -0.6302 Bcc 0.0108 5.741 2.048 1.915 0.5507 -0.3063 0.7764 Baa -0.0136 -1.821 -0.650 -0.607 0.5448 0.7284 0.4155 2 C(13) Bbb -0.0046 -0.621 -0.222 -0.207 0.8374 -0.4459 -0.3161 Bcc 0.0182 2.442 0.871 0.815 0.0450 -0.5201 0.8529 Baa -0.0034 -1.832 -0.654 -0.611 0.6283 0.6570 0.4166 3 H(1) Bbb -0.0026 -1.409 -0.503 -0.470 -0.6225 0.1033 0.7758 Bcc 0.0061 3.241 1.156 1.081 -0.4666 0.7468 -0.4739 Baa -0.0078 -4.162 -1.485 -1.388 0.1555 0.6927 0.7042 4 H(1) Bbb -0.0057 -3.055 -1.090 -1.019 0.9757 0.0036 -0.2189 Bcc 0.0135 7.217 2.575 2.407 -0.1542 0.7212 -0.6754 Baa -0.0069 -0.920 -0.328 -0.307 -0.3327 -0.1074 0.9369 5 C(13) Bbb -0.0063 -0.842 -0.300 -0.281 0.7441 0.5804 0.3308 Bcc 0.0131 1.762 0.629 0.588 -0.5794 0.8072 -0.1132 Baa -0.0048 -0.639 -0.228 -0.213 0.5309 0.8355 0.1418 6 C(13) Bbb -0.0037 -0.500 -0.179 -0.167 0.0320 -0.1870 0.9818 Bcc 0.0085 1.140 0.407 0.380 0.8468 -0.5167 -0.1260 Baa -0.0048 -2.562 -0.914 -0.855 0.0337 0.8192 -0.5725 7 H(1) Bbb -0.0044 -2.340 -0.835 -0.781 0.5613 0.4584 0.6890 Bcc 0.0092 4.902 1.749 1.635 0.8269 -0.3446 -0.4444 Baa -0.0025 -1.330 -0.475 -0.444 0.5448 0.7566 -0.3617 8 H(1) Bbb -0.0022 -1.166 -0.416 -0.389 0.2972 0.2292 0.9269 Bcc 0.0047 2.496 0.891 0.833 0.7842 -0.6124 -0.1000 Baa -0.0029 -0.391 -0.139 -0.130 0.0853 0.8318 0.5486 9 C(13) Bbb -0.0027 -0.359 -0.128 -0.120 -0.1549 -0.5328 0.8319 Bcc 0.0056 0.750 0.268 0.250 0.9842 -0.1559 0.0834 Baa -0.0023 -1.215 -0.433 -0.405 -0.0184 0.8650 0.5014 10 H(1) Bbb -0.0022 -1.160 -0.414 -0.387 -0.3967 -0.4666 0.7905 Bcc 0.0045 2.375 0.848 0.792 0.9178 -0.1843 0.3518 Baa -0.0037 -0.496 -0.177 -0.165 -0.2758 0.8572 -0.4349 11 C(13) Bbb -0.0032 -0.424 -0.151 -0.141 -0.0540 0.4379 0.8974 Bcc 0.0069 0.919 0.328 0.307 0.9597 0.2710 -0.0745 Baa -0.0059 -3.144 -1.122 -1.049 0.1759 -0.5273 0.8313 12 H(1) Bbb -0.0051 -2.717 -0.970 -0.906 -0.4904 0.6852 0.5384 Bcc 0.0110 5.861 2.091 1.955 0.8535 0.5024 0.1380 Baa -0.0024 -1.272 -0.454 -0.424 -0.3446 0.9378 0.0413 13 H(1) Bbb -0.0022 -1.157 -0.413 -0.386 0.2590 0.0527 0.9644 Bcc 0.0046 2.429 0.867 0.810 0.9023 0.3430 -0.2611 Baa -0.0015 -0.801 -0.286 -0.267 -0.2756 0.8756 -0.3966 14 H(1) Bbb -0.0013 -0.716 -0.255 -0.239 -0.2624 0.3284 0.9073 Bcc 0.0028 1.517 0.541 0.506 0.9247 0.3542 0.1393 Baa -0.0152 -2.037 -0.727 -0.680 -0.0869 -0.2499 0.9644 15 C(13) Bbb -0.0051 -0.691 -0.247 -0.231 0.8917 -0.4512 -0.0365 Bcc 0.0203 2.728 0.974 0.910 0.4442 0.8567 0.2620 Baa -0.0036 -1.919 -0.685 -0.640 -0.2789 -0.1321 0.9512 16 H(1) Bbb -0.0027 -1.431 -0.511 -0.477 0.9239 0.2333 0.3033 Bcc 0.0063 3.350 1.195 1.117 -0.2620 0.9634 0.0570 Baa -0.0051 -2.713 -0.968 -0.905 0.9609 0.2578 -0.1007 17 H(1) Bbb -0.0046 -2.479 -0.885 -0.827 0.2382 -0.5849 0.7754 Bcc 0.0097 5.193 1.853 1.732 -0.1409 0.7691 0.6234 Baa -0.0090 -4.787 -1.708 -1.597 0.2749 -0.1863 0.9432 18 H(1) Bbb -0.0059 -3.146 -1.123 -1.050 0.9571 -0.0400 -0.2869 Bcc 0.0149 7.933 2.831 2.646 0.0912 0.9817 0.1674 Baa -0.8618 62.357 22.250 20.800 0.8970 0.1812 -0.4033 19 O(17) Bbb -0.7569 54.772 19.544 18.270 -0.3002 0.9192 -0.2547 Bcc 1.6187 -117.128 -41.794 -39.070 0.3246 0.3495 0.8789 Baa -1.5329 110.917 39.578 36.998 0.9445 -0.1571 -0.2885 20 O(17) Bbb -1.4938 108.090 38.569 36.055 0.0376 0.9242 -0.3801 Bcc 3.0266 -219.006 -78.147 -73.053 0.3263 0.3482 0.8788 Baa -0.0011 0.079 0.028 0.026 -0.0861 -0.5092 0.8563 21 O(17) Bbb -0.0010 0.073 0.026 0.024 0.1419 0.8445 0.5164 Bcc 0.0021 -0.152 -0.054 -0.051 0.9861 -0.1660 0.0005 Baa -0.0008 0.058 0.021 0.019 0.3832 0.9237 -0.0077 22 O(17) Bbb -0.0007 0.049 0.018 0.016 -0.0330 0.0220 0.9992 Bcc 0.0015 -0.107 -0.038 -0.036 0.9231 -0.3826 0.0389 Baa -0.0005 -0.276 -0.098 -0.092 0.2610 0.9130 0.3136 23 H(1) Bbb -0.0005 -0.273 -0.098 -0.091 -0.1978 -0.2674 0.9431 Bcc 0.0010 0.549 0.196 0.183 0.9449 -0.3082 0.1108 --------------------------------------------------------------------------------- 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 -0.001168873 -0.002247553 -0.002580708 2 6 0.000525622 -0.000001917 -0.001096879 3 1 -0.001506508 0.003175086 -0.001622771 4 1 0.003294791 0.000362192 -0.001642213 5 6 -0.002530086 0.004813713 -0.000931387 6 6 -0.000551273 0.000381891 0.000812326 7 1 -0.000140364 -0.000715174 0.003469293 8 1 -0.001498745 0.003188649 0.000360935 9 6 0.004480741 -0.000690341 -0.002432818 10 1 -0.000554950 0.000567884 -0.003034644 11 6 -0.000499946 -0.001274555 0.000374733 12 1 0.003102411 -0.001769950 -0.001054314 13 1 -0.000334751 -0.001492357 0.003508734 14 1 -0.002836815 -0.002477977 -0.001764759 15 6 0.001052113 0.000523755 0.000530590 16 1 -0.000832290 0.003756756 -0.000329353 17 1 0.000080479 -0.000113950 0.003888491 18 1 0.003662797 0.000237854 -0.000415587 19 8 -0.015333684 -0.004716564 0.007550839 20 8 0.020421147 -0.003910783 -0.005910065 21 8 -0.004022820 -0.013890062 0.006847203 22 8 0.005159851 0.018049304 0.001679287 23 1 -0.009968846 -0.001755902 -0.006206934 ------------------------------------------------------------------- Cartesian Forces: Max 0.020421147 RMS 0.005055111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021553433 RMS 0.003749960 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 --- 0.00256 0.00264 0.00338 0.00368 0.00387 Eigenvalues --- 0.00412 0.00481 0.01134 0.02928 0.03810 Eigenvalues --- 0.03833 0.04667 0.04968 0.05516 0.05582 Eigenvalues --- 0.05636 0.05684 0.05704 0.05716 0.06064 Eigenvalues --- 0.06864 0.07953 0.09267 0.12870 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16192 Eigenvalues --- 0.16795 0.16811 0.19230 0.22050 0.25000 Eigenvalues --- 0.25000 0.28647 0.28702 0.29416 0.29549 Eigenvalues --- 0.29722 0.32130 0.33944 0.33986 0.34151 Eigenvalues --- 0.34174 0.34182 0.34186 0.34198 0.34240 Eigenvalues --- 0.34333 0.34382 0.34440 0.34447 0.36770 Eigenvalues --- 0.39285 0.52576 0.61823 RFO step: Lambda=-4.18749066D-03 EMin= 2.55937981D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04398808 RMS(Int)= 0.00076346 Iteration 2 RMS(Cart)= 0.00076244 RMS(Int)= 0.00001109 Iteration 3 RMS(Cart)= 0.00000129 RMS(Int)= 0.00001107 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06771 -0.00351 0.00000 -0.01009 -0.01009 2.05762 R2 2.07077 -0.00379 0.00000 -0.01098 -0.01098 2.05979 R3 2.06582 -0.00364 0.00000 -0.01043 -0.01043 2.05540 R4 2.88872 -0.00712 0.00000 -0.02376 -0.02376 2.86496 R5 2.90628 -0.00816 0.00000 -0.02803 -0.02803 2.87826 R6 2.89143 -0.00696 0.00000 -0.02333 -0.02333 2.86810 R7 2.83907 -0.01005 0.00000 -0.03089 -0.03089 2.80818 R8 2.07425 -0.00352 0.00000 -0.01025 -0.01025 2.06399 R9 2.07025 -0.00351 0.00000 -0.01014 -0.01014 2.06010 R10 2.90745 -0.00734 0.00000 -0.02525 -0.02525 2.88220 R11 2.07354 -0.00308 0.00000 -0.00895 -0.00895 2.06459 R12 2.88521 -0.00701 0.00000 -0.02326 -0.02326 2.86195 R13 2.72536 -0.00939 0.00000 -0.02366 -0.02366 2.70171 R14 2.06593 -0.00367 0.00000 -0.01052 -0.01052 2.05541 R15 2.07038 -0.00376 0.00000 -0.01087 -0.01087 2.05951 R16 2.06926 -0.00413 0.00000 -0.01191 -0.01191 2.05735 R17 2.07017 -0.00380 0.00000 -0.01099 -0.01099 2.05918 R18 2.06998 -0.00384 0.00000 -0.01109 -0.01109 2.05889 R19 2.06691 -0.00363 0.00000 -0.01044 -0.01044 2.05647 R20 2.49526 -0.02155 0.00000 -0.03463 -0.03463 2.46063 R21 2.76194 -0.01756 0.00000 -0.04721 -0.04721 2.71474 R22 1.84052 -0.01186 0.00000 -0.02238 -0.02238 1.81814 A1 1.89108 0.00080 0.00000 0.00404 0.00402 1.89510 A2 1.88706 0.00085 0.00000 0.00531 0.00530 1.89236 A3 1.95097 -0.00098 0.00000 -0.00632 -0.00634 1.94463 A4 1.89547 0.00075 0.00000 0.00523 0.00523 1.90069 A5 1.91211 -0.00074 0.00000 -0.00461 -0.00462 1.90749 A6 1.92595 -0.00058 0.00000 -0.00309 -0.00310 1.92285 A7 1.99927 -0.00083 0.00000 -0.00770 -0.00770 1.99157 A8 1.95035 0.00045 0.00000 0.00191 0.00190 1.95225 A9 1.89204 -0.00005 0.00000 -0.00022 -0.00022 1.89182 A10 1.92837 0.00013 0.00000 0.00040 0.00039 1.92876 A11 1.81344 0.00036 0.00000 0.00280 0.00279 1.81623 A12 1.87053 -0.00002 0.00000 0.00362 0.00361 1.87415 A13 1.89552 0.00076 0.00000 0.00164 0.00164 1.89716 A14 1.85844 0.00088 0.00000 0.00213 0.00211 1.86055 A15 2.07154 -0.00326 0.00000 -0.01645 -0.01647 2.05507 A16 1.86227 -0.00024 0.00000 0.00637 0.00634 1.86861 A17 1.89631 0.00125 0.00000 0.00599 0.00596 1.90227 A18 1.86920 0.00083 0.00000 0.00246 0.00242 1.87162 A19 1.93186 0.00033 0.00000 -0.00200 -0.00204 1.92983 A20 2.01183 -0.00155 0.00000 -0.00950 -0.00952 2.00230 A21 1.90420 0.00012 0.00000 0.00160 0.00162 1.90582 A22 1.92361 0.00030 0.00000 -0.00085 -0.00091 1.92270 A23 1.87312 -0.00006 0.00000 0.00590 0.00590 1.87902 A24 1.81065 0.00099 0.00000 0.00657 0.00658 1.81723 A25 1.92352 -0.00070 0.00000 -0.00466 -0.00467 1.91885 A26 1.93164 -0.00075 0.00000 -0.00462 -0.00463 1.92701 A27 1.92632 -0.00038 0.00000 -0.00186 -0.00186 1.92446 A28 1.88395 0.00063 0.00000 0.00290 0.00288 1.88684 A29 1.90118 0.00058 0.00000 0.00362 0.00362 1.90480 A30 1.89631 0.00069 0.00000 0.00498 0.00497 1.90129 A31 1.91660 -0.00070 0.00000 -0.00444 -0.00445 1.91215 A32 1.93655 -0.00061 0.00000 -0.00349 -0.00349 1.93305 A33 1.92482 -0.00068 0.00000 -0.00415 -0.00416 1.92066 A34 1.89159 0.00068 0.00000 0.00418 0.00418 1.89576 A35 1.89476 0.00065 0.00000 0.00353 0.00352 1.89828 A36 1.89868 0.00072 0.00000 0.00473 0.00472 1.90340 A37 1.97996 -0.00409 0.00000 -0.01610 -0.01610 1.96386 A38 1.88178 -0.00246 0.00000 -0.00967 -0.00967 1.87211 A39 1.74054 -0.00056 0.00000 -0.00343 -0.00343 1.73711 D1 1.09659 0.00001 0.00000 0.00521 0.00521 1.10180 D2 -2.97670 -0.00012 0.00000 0.00096 0.00097 -2.97573 D3 -0.91914 0.00008 0.00000 0.00638 0.00638 -0.91275 D4 -0.99982 0.00013 0.00000 0.00727 0.00727 -0.99255 D5 1.21008 0.00001 0.00000 0.00303 0.00303 1.21310 D6 -3.01555 0.00021 0.00000 0.00845 0.00845 -3.00710 D7 -3.08592 0.00003 0.00000 0.00562 0.00563 -3.08029 D8 -0.87602 -0.00009 0.00000 0.00138 0.00138 -0.87464 D9 1.18154 0.00011 0.00000 0.00680 0.00680 1.18834 D10 -2.99426 0.00051 0.00000 0.02898 0.02898 -2.96528 D11 1.28932 -0.00002 0.00000 0.01974 0.01975 1.30907 D12 -0.81830 0.00035 0.00000 0.02578 0.02579 -0.79251 D13 1.06774 0.00046 0.00000 0.03232 0.03231 1.10005 D14 -0.93187 -0.00008 0.00000 0.02308 0.02308 -0.90879 D15 -3.03949 0.00030 0.00000 0.02912 0.02912 -3.01037 D16 -0.93342 0.00024 0.00000 0.02649 0.02648 -0.90694 D17 -2.93303 -0.00029 0.00000 0.01726 0.01726 -2.91577 D18 1.24253 0.00008 0.00000 0.02329 0.02329 1.26583 D19 -1.04465 0.00028 0.00000 0.00240 0.00241 -1.04224 D20 -3.13544 0.00027 0.00000 0.00228 0.00229 -3.13315 D21 1.04270 0.00022 0.00000 0.00138 0.00139 1.04409 D22 1.20329 -0.00036 0.00000 -0.00608 -0.00608 1.19720 D23 -0.88750 -0.00037 0.00000 -0.00620 -0.00621 -0.89371 D24 -2.99255 -0.00042 0.00000 -0.00710 -0.00710 -2.99965 D25 -3.11505 0.00011 0.00000 -0.00067 -0.00068 -3.11572 D26 1.07735 0.00010 0.00000 -0.00079 -0.00080 1.07655 D27 -1.02770 0.00004 0.00000 -0.00170 -0.00170 -1.02939 D28 -0.99287 -0.00036 0.00000 0.00522 0.00522 -0.98765 D29 -3.12636 0.00044 0.00000 0.01279 0.01279 -3.11357 D30 1.11491 0.00013 0.00000 0.00944 0.00944 1.12434 D31 0.86829 -0.00009 0.00000 0.01514 0.01516 0.88345 D32 -1.32948 0.00047 0.00000 0.02570 0.02571 -1.30377 D33 2.92565 0.00010 0.00000 0.02214 0.02215 2.94780 D34 3.04385 -0.00050 0.00000 0.00982 0.00981 3.05366 D35 0.84609 0.00006 0.00000 0.02038 0.02036 0.86644 D36 -1.18197 -0.00031 0.00000 0.01682 0.01680 -1.16517 D37 -1.23384 0.00027 0.00000 0.02147 0.02149 -1.21236 D38 2.85158 0.00083 0.00000 0.03204 0.03203 2.88361 D39 0.82352 0.00046 0.00000 0.02848 0.02848 0.85200 D40 1.09060 -0.00020 0.00000 -0.00173 -0.00171 1.08889 D41 -0.99204 -0.00006 0.00000 0.00058 0.00059 -0.99145 D42 -3.09190 -0.00018 0.00000 -0.00142 -0.00141 -3.09331 D43 -1.11139 0.00034 0.00000 0.00934 0.00934 -1.10205 D44 3.08916 0.00048 0.00000 0.01165 0.01164 3.10080 D45 0.98929 0.00036 0.00000 0.00965 0.00965 0.99894 D46 -3.11199 -0.00023 0.00000 -0.00048 -0.00048 -3.11247 D47 1.08856 -0.00009 0.00000 0.00183 0.00182 1.09038 D48 -1.01131 -0.00021 0.00000 -0.00017 -0.00018 -1.01149 D49 -1.16966 -0.00055 0.00000 -0.00351 -0.00351 -1.17317 D50 0.92432 -0.00013 0.00000 -0.00159 -0.00160 0.92272 D51 2.96065 0.00065 0.00000 0.00308 0.00309 2.96374 D52 -2.10517 0.00079 0.00000 0.08743 0.08743 -2.01774 Item Value Threshold Converged? Maximum Force 0.021553 0.000450 NO RMS Force 0.003750 0.000300 NO Maximum Displacement 0.162373 0.001800 NO RMS Displacement 0.044060 0.001200 NO Predicted change in Energy=-2.156927D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.741311 0.162791 2.006156 2 6 0 -1.182997 -0.672646 1.465278 3 1 0 -0.651288 -1.583844 1.739304 4 1 0 -2.223275 -0.767005 1.768498 5 6 0 -1.091839 -0.471374 -0.034607 6 6 0 0.333247 -0.412540 -0.568953 7 1 0 0.303173 -0.088647 -1.611608 8 1 0 0.710807 -1.435211 -0.562435 9 6 0 1.340788 0.446019 0.188644 10 1 0 1.327346 0.203760 1.253895 11 6 0 1.176754 1.938506 -0.009395 12 1 0 0.206629 2.257939 0.364579 13 1 0 1.230907 2.189573 -1.068542 14 1 0 1.959253 2.477626 0.521942 15 6 0 -1.902124 -1.506060 -0.793802 16 1 0 -1.533523 -2.503721 -0.556766 17 1 0 -1.817238 -1.350159 -1.868762 18 1 0 -2.950050 -1.442820 -0.507250 19 8 0 -1.656266 0.863299 -0.363761 20 8 0 -2.880372 1.004691 0.057032 21 8 0 2.655268 0.171479 -0.302027 22 8 0 2.976713 -1.177838 0.071826 23 1 0 3.712288 -1.007000 0.667991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088848 0.000000 3 H 1.769194 1.089994 0.000000 4 H 1.765565 1.087670 1.771785 0.000000 5 C 2.165583 1.516073 2.139728 2.149124 0.000000 6 C 2.849012 2.550441 2.769352 3.482116 1.523108 7 H 3.773909 3.466553 3.791467 4.274135 2.139970 8 H 3.355580 2.877433 2.678693 3.806388 2.111188 9 C 2.778255 3.041495 3.239329 4.082880 2.609430 10 H 2.201571 2.667319 2.710377 3.716734 2.822853 11 C 3.300694 3.815914 4.336662 4.694773 3.309784 12 H 2.825422 3.425044 4.169555 4.126222 3.048691 13 H 4.177470 4.521004 5.066096 5.359247 3.680327 14 H 3.854140 4.548387 4.979199 5.438296 4.279662 15 C 3.460103 2.512999 2.826175 2.686024 1.517733 16 H 3.782388 2.750340 2.626109 2.983085 2.144334 17 H 4.296699 3.460796 3.798971 3.706021 2.159303 18 H 3.711297 2.757991 3.217328 2.482732 2.149430 19 O 2.635216 2.434851 3.379552 2.743341 1.486026 20 O 3.013878 2.770866 3.807804 2.549471 2.320779 21 O 4.106645 4.309082 4.263977 5.382194 3.811245 22 O 4.400298 4.415893 4.013441 5.485194 4.130803 23 H 4.795169 4.971043 4.530039 6.041492 4.884688 6 7 8 9 10 6 C 0.000000 7 H 1.092219 0.000000 8 H 1.090160 1.755040 0.000000 9 C 1.525194 2.145559 2.121326 0.000000 10 H 2.165834 3.057048 2.522975 1.092534 0.000000 11 C 2.559693 2.727559 3.450352 1.514479 2.151261 12 H 2.831779 3.069381 3.840951 2.144837 2.503306 13 H 2.797566 2.519106 3.696716 2.152341 3.057200 14 H 3.490989 3.725640 4.247915 2.149654 2.470936 15 C 2.498645 2.746125 2.624111 3.910536 4.188797 16 H 2.803215 3.212278 2.485711 4.185483 4.335150 17 H 2.682017 2.480662 2.846881 4.175201 4.696175 18 H 3.441704 3.692812 3.661281 4.739544 4.910090 19 O 2.372348 2.510524 3.305398 3.075973 3.457419 20 O 3.567597 3.756955 4.385593 4.260003 4.447343 21 O 2.409172 2.704629 2.535783 1.429681 2.045804 22 O 2.825631 3.341871 2.367036 2.307988 2.454896 23 H 3.647099 4.202619 3.272033 2.822242 2.738097 11 12 13 14 15 11 C 0.000000 12 H 1.087674 0.000000 13 H 1.089844 1.762854 0.000000 14 H 1.088703 1.773335 1.772880 0.000000 15 C 4.686130 4.467255 4.852738 5.701856 0.000000 16 H 5.232456 5.152709 5.470923 6.178747 1.089670 17 H 4.820430 4.701299 4.739329 5.884665 1.089518 18 H 5.358334 4.941693 5.566842 6.366348 1.088238 19 O 3.050844 2.438417 3.254457 4.057400 2.420587 20 O 4.163735 3.345861 4.424192 5.080122 2.825731 21 O 2.322504 3.285348 2.586320 2.545914 4.881168 22 O 3.599730 4.423080 3.960775 3.821027 4.965893 23 H 3.945097 4.800159 4.403507 3.903470 5.823016 16 17 18 19 20 16 H 0.000000 17 H 1.769896 0.000000 18 H 1.770455 1.773574 0.000000 19 O 3.374780 2.681480 2.648142 0.000000 20 O 3.807848 3.222460 2.512684 1.302111 0.000000 21 O 4.976702 4.977283 5.836752 4.367122 5.609499 22 O 4.742923 5.174702 5.960878 5.081386 6.250528 23 H 5.590951 6.093318 6.779224 5.777881 6.919779 21 22 23 21 O 0.000000 22 O 1.436576 0.000000 23 H 1.856620 0.962117 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.744425 0.201386 2.011341 2 6 0 -1.183338 -0.646508 1.487870 3 1 0 -0.647883 -1.549929 1.779768 4 1 0 -2.222988 -0.738715 1.793895 5 6 0 -1.094226 -0.475252 -0.015862 6 6 0 0.330170 -0.421757 -0.552603 7 1 0 0.297965 -0.119128 -1.601564 8 1 0 0.711682 -1.442628 -0.525762 9 6 0 1.335028 0.455811 0.186554 10 1 0 1.323422 0.235089 1.256497 11 6 0 1.165064 1.943347 -0.041464 12 1 0 0.194029 2.266544 0.326872 13 1 0 1.217352 2.173155 -1.105519 14 1 0 1.945923 2.496103 0.478145 15 6 0 -1.901150 -1.528184 -0.753237 16 1 0 -1.528499 -2.519424 -0.496423 17 1 0 -1.817775 -1.393723 -1.831207 18 1 0 -2.949071 -1.463192 -0.467055 19 8 0 -1.664081 0.850313 -0.371407 20 8 0 -2.888368 0.995477 0.047571 21 8 0 2.650143 0.176461 -0.299680 22 8 0 2.977113 -1.163776 0.101076 23 1 0 3.712526 -0.978093 0.692986 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2012567 0.7772903 0.6689468 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 600.1860070568 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 = 600.1702388723 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.68D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p022.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 0.009745 -0.000833 -0.001749 Ang= 1.14 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) = -537.184560648 A.U. after 17 cycles NFock= 17 Conv=0.41D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000345188 -0.000124496 0.000179586 2 6 -0.000269462 -0.000538267 0.001134104 3 1 0.000030201 0.000126940 0.000151604 4 1 0.000269794 -0.000136353 0.000257844 5 6 -0.000026648 0.003319630 -0.001576411 6 6 0.000540699 -0.001308427 0.000515095 7 1 0.000301326 0.000065601 0.000011718 8 1 -0.000080561 0.000082357 -0.000354871 9 6 0.002727895 0.001718581 -0.002684171 10 1 0.000188155 -0.000240718 0.000109461 11 6 -0.000829179 0.000533529 0.000881282 12 1 0.000460933 0.000521901 -0.000076704 13 1 -0.000158560 0.000113313 0.000057192 14 1 -0.000030884 0.000232872 -0.000081530 15 6 -0.000463051 -0.000620165 -0.000067312 16 1 -0.000123396 0.000066892 -0.000103767 17 1 -0.000045913 -0.000131334 -0.000056022 18 1 -0.000059422 -0.000271847 -0.000167171 19 8 -0.005471226 -0.002709852 0.002376660 20 8 0.003388660 0.001408411 -0.001947246 21 8 -0.002261317 -0.005816684 0.002172397 22 8 0.002377850 0.005975056 -0.000913920 23 1 -0.000120703 -0.002266938 0.000182182 ------------------------------------------------------------------- Cartesian Forces: Max 0.005975056 RMS 0.001659673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005477030 RMS 0.001068476 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= -2.10D-03 DEPred=-2.16D-03 R= 9.73D-01 TightC=F SS= 1.41D+00 RLast= 1.74D-01 DXNew= 5.0454D-01 5.2145D-01 Trust test= 9.73D-01 RLast= 1.74D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00255 0.00261 0.00338 0.00368 0.00386 Eigenvalues --- 0.00411 0.00484 0.01133 0.03016 0.03839 Eigenvalues --- 0.03882 0.04718 0.04997 0.05571 0.05620 Eigenvalues --- 0.05666 0.05732 0.05750 0.05759 0.06086 Eigenvalues --- 0.06827 0.07850 0.09099 0.12757 0.15678 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16159 0.16268 Eigenvalues --- 0.16736 0.16745 0.19266 0.22250 0.24119 Eigenvalues --- 0.25046 0.28652 0.28966 0.29471 0.29646 Eigenvalues --- 0.30706 0.32929 0.33958 0.34002 0.34156 Eigenvalues --- 0.34176 0.34184 0.34191 0.34227 0.34302 Eigenvalues --- 0.34362 0.34405 0.34444 0.35231 0.37086 Eigenvalues --- 0.40139 0.52511 0.58989 RFO step: Lambda=-7.38172350D-04 EMin= 2.54853852D-03 Quartic linear search produced a step of -0.01602. Iteration 1 RMS(Cart)= 0.06641925 RMS(Int)= 0.00108515 Iteration 2 RMS(Cart)= 0.00166176 RMS(Int)= 0.00000897 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000895 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05762 -0.00015 0.00016 -0.00212 -0.00195 2.05567 R2 2.05979 -0.00005 0.00018 -0.00200 -0.00182 2.05797 R3 2.05540 -0.00017 0.00017 -0.00225 -0.00208 2.05332 R4 2.86496 0.00181 0.00038 0.00199 0.00237 2.86733 R5 2.87826 0.00296 0.00045 0.00536 0.00581 2.88407 R6 2.86810 0.00122 0.00037 0.00012 0.00050 2.86860 R7 2.80818 -0.00047 0.00049 -0.00664 -0.00614 2.80204 R8 2.06399 0.00000 0.00016 -0.00172 -0.00156 2.06243 R9 2.06010 -0.00011 0.00016 -0.00201 -0.00185 2.05825 R10 2.88220 0.00182 0.00040 0.00194 0.00235 2.88455 R11 2.06459 0.00016 0.00014 -0.00105 -0.00091 2.06368 R12 2.86195 0.00134 0.00037 0.00049 0.00086 2.86281 R13 2.70171 -0.00009 0.00038 -0.00421 -0.00383 2.69787 R14 2.05541 -0.00028 0.00017 -0.00257 -0.00241 2.05300 R15 2.05951 -0.00004 0.00017 -0.00194 -0.00176 2.05774 R16 2.05735 0.00005 0.00019 -0.00185 -0.00166 2.05569 R17 2.05918 -0.00013 0.00018 -0.00221 -0.00203 2.05715 R18 2.05889 0.00003 0.00018 -0.00177 -0.00159 2.05730 R19 2.05647 0.00000 0.00017 -0.00176 -0.00160 2.05487 R20 2.46063 -0.00366 0.00055 -0.01161 -0.01106 2.44957 R21 2.71474 -0.00317 0.00076 -0.01636 -0.01561 2.69913 R22 1.81814 -0.00038 0.00036 -0.00447 -0.00411 1.81402 A1 1.89510 -0.00019 -0.00006 -0.00030 -0.00037 1.89473 A2 1.89236 -0.00037 -0.00008 -0.00140 -0.00149 1.89087 A3 1.94463 0.00031 0.00010 0.00085 0.00096 1.94559 A4 1.90069 -0.00025 -0.00008 -0.00074 -0.00083 1.89987 A5 1.90749 0.00010 0.00007 -0.00014 -0.00007 1.90742 A6 1.92285 0.00037 0.00005 0.00167 0.00172 1.92457 A7 1.99157 0.00010 0.00012 -0.00034 -0.00027 1.99130 A8 1.95225 -0.00007 -0.00003 -0.00421 -0.00425 1.94800 A9 1.89182 0.00013 0.00000 0.00438 0.00437 1.89619 A10 1.92876 -0.00037 -0.00001 -0.00515 -0.00517 1.92359 A11 1.81623 0.00054 -0.00004 0.00887 0.00881 1.82505 A12 1.87415 -0.00030 -0.00006 -0.00245 -0.00249 1.87166 A13 1.89716 -0.00076 -0.00003 -0.00183 -0.00186 1.89530 A14 1.86055 -0.00062 -0.00003 -0.00103 -0.00106 1.85949 A15 2.05507 0.00263 0.00026 0.01033 0.01059 2.06566 A16 1.86861 0.00026 -0.00010 -0.00321 -0.00333 1.86528 A17 1.90227 -0.00085 -0.00010 -0.00241 -0.00251 1.89976 A18 1.87162 -0.00080 -0.00004 -0.00298 -0.00303 1.86860 A19 1.92983 -0.00018 0.00003 -0.00402 -0.00398 1.92585 A20 2.00230 0.00042 0.00015 0.00296 0.00308 2.00538 A21 1.90582 0.00009 -0.00003 0.00418 0.00413 1.90995 A22 1.92270 -0.00027 0.00001 -0.00411 -0.00409 1.91861 A23 1.87902 -0.00027 -0.00009 -0.00485 -0.00493 1.87409 A24 1.81723 0.00021 -0.00011 0.00606 0.00592 1.82315 A25 1.91885 0.00081 0.00007 0.00442 0.00449 1.92334 A26 1.92701 0.00003 0.00007 -0.00067 -0.00060 1.92640 A27 1.92446 0.00016 0.00003 0.00042 0.00045 1.92491 A28 1.88684 -0.00037 -0.00005 -0.00131 -0.00136 1.88548 A29 1.90480 -0.00049 -0.00006 -0.00227 -0.00233 1.90247 A30 1.90129 -0.00016 -0.00008 -0.00069 -0.00077 1.90052 A31 1.91215 0.00006 0.00007 -0.00068 -0.00061 1.91154 A32 1.93305 0.00010 0.00006 0.00001 0.00007 1.93312 A33 1.92066 0.00043 0.00007 0.00219 0.00225 1.92291 A34 1.89576 -0.00014 -0.00007 -0.00071 -0.00078 1.89498 A35 1.89828 -0.00024 -0.00006 -0.00083 -0.00089 1.89739 A36 1.90340 -0.00022 -0.00008 -0.00003 -0.00010 1.90330 A37 1.96386 0.00483 0.00026 0.01613 0.01639 1.98025 A38 1.87211 0.00548 0.00015 0.01976 0.01992 1.89203 A39 1.73711 0.00408 0.00006 0.02427 0.02432 1.76143 D1 1.10180 0.00055 -0.00008 0.03087 0.03079 1.13259 D2 -2.97573 0.00006 -0.00002 0.01993 0.01992 -2.95581 D3 -0.91275 -0.00027 -0.00010 0.01721 0.01710 -0.89565 D4 -0.99255 0.00052 -0.00012 0.03080 0.03069 -0.96186 D5 1.21310 0.00003 -0.00005 0.01987 0.01982 1.23292 D6 -3.00710 -0.00029 -0.00014 0.01714 0.01700 -2.99010 D7 -3.08029 0.00054 -0.00009 0.03078 0.03069 -3.04960 D8 -0.87464 0.00005 -0.00002 0.01985 0.01983 -0.85481 D9 1.18834 -0.00027 -0.00011 0.01712 0.01701 1.20535 D10 -2.96528 -0.00028 -0.00046 0.05715 0.05669 -2.90859 D11 1.30907 0.00011 -0.00032 0.06231 0.06199 1.37106 D12 -0.79251 -0.00007 -0.00041 0.06024 0.05983 -0.73269 D13 1.10005 0.00005 -0.00052 0.06750 0.06697 1.16702 D14 -0.90879 0.00044 -0.00037 0.07266 0.07228 -0.83651 D15 -3.01037 0.00026 -0.00047 0.07059 0.07011 -2.94026 D16 -0.90694 0.00028 -0.00042 0.06797 0.06755 -0.83939 D17 -2.91577 0.00066 -0.00028 0.07312 0.07286 -2.84292 D18 1.26583 0.00048 -0.00037 0.07105 0.07069 1.33652 D19 -1.04224 0.00002 -0.00004 0.00200 0.00195 -1.04028 D20 -3.13315 0.00010 -0.00004 0.00331 0.00327 -3.12988 D21 1.04409 0.00003 -0.00002 0.00190 0.00187 1.04596 D22 1.19720 -0.00020 0.00010 -0.00595 -0.00585 1.19135 D23 -0.89371 -0.00012 0.00010 -0.00464 -0.00453 -0.89824 D24 -2.99965 -0.00020 0.00011 -0.00605 -0.00593 -3.00559 D25 -3.11572 0.00009 0.00001 0.00061 0.00062 -3.11510 D26 1.07655 0.00017 0.00001 0.00192 0.00194 1.07849 D27 -1.02939 0.00010 0.00003 0.00051 0.00054 -1.02886 D28 -0.98765 0.00019 -0.00008 -0.00123 -0.00129 -0.98894 D29 -3.11357 -0.00029 -0.00020 -0.00788 -0.00810 -3.12167 D30 1.12434 0.00001 -0.00015 -0.00519 -0.00535 1.11900 D31 0.88345 0.00019 -0.00024 0.03649 0.03625 0.91970 D32 -1.30377 0.00038 -0.00041 0.04307 0.04266 -1.26111 D33 2.94780 -0.00020 -0.00035 0.03073 0.03037 2.97817 D34 3.05366 0.00045 -0.00016 0.03991 0.03975 3.09341 D35 0.86644 0.00064 -0.00033 0.04648 0.04616 0.91260 D36 -1.16517 0.00006 -0.00027 0.03414 0.03386 -1.13130 D37 -1.21236 -0.00011 -0.00034 0.03333 0.03299 -1.17936 D38 2.88361 0.00008 -0.00051 0.03991 0.03940 2.92302 D39 0.85200 -0.00049 -0.00046 0.02756 0.02711 0.87911 D40 1.08889 -0.00011 0.00003 0.01131 0.01133 1.10022 D41 -0.99145 -0.00018 -0.00001 0.01058 0.01056 -0.98089 D42 -3.09331 -0.00010 0.00002 0.01160 0.01161 -3.08170 D43 -1.10205 0.00004 -0.00015 0.01784 0.01769 -1.08436 D44 3.10080 -0.00003 -0.00019 0.01710 0.01691 3.11771 D45 0.99894 0.00005 -0.00015 0.01812 0.01797 1.01690 D46 -3.11247 0.00037 0.00001 0.02212 0.02214 -3.09033 D47 1.09038 0.00030 -0.00003 0.02139 0.02137 1.11174 D48 -1.01149 0.00038 0.00000 0.02241 0.02242 -0.98907 D49 -1.17317 0.00023 0.00006 -0.00321 -0.00314 -1.17631 D50 0.92272 -0.00010 0.00003 -0.00851 -0.00848 0.91424 D51 2.96374 -0.00043 -0.00005 -0.01241 -0.01247 2.95127 D52 -2.01774 0.00014 -0.00140 0.04116 0.03976 -1.97798 Item Value Threshold Converged? Maximum Force 0.005477 0.000450 NO RMS Force 0.001068 0.000300 NO Maximum Displacement 0.235299 0.001800 NO RMS Displacement 0.066532 0.001200 NO Predicted change in Energy=-3.902709D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.801511 0.268260 1.968781 2 6 0 -1.202818 -0.603715 1.456967 3 1 0 -0.638489 -1.480440 1.771404 4 1 0 -2.240107 -0.728118 1.755608 5 6 0 -1.103567 -0.457780 -0.050061 6 6 0 0.327425 -0.404724 -0.577962 7 1 0 0.303478 -0.064495 -1.614692 8 1 0 0.691597 -1.431144 -0.590417 9 6 0 1.353040 0.425118 0.189817 10 1 0 1.362166 0.137488 1.243272 11 6 0 1.181613 1.925188 0.065593 12 1 0 0.228786 2.230205 0.489094 13 1 0 1.195713 2.222942 -0.981724 14 1 0 1.983427 2.441141 0.589280 15 6 0 -1.888226 -1.539946 -0.769462 16 1 0 -1.501726 -2.517827 -0.487675 17 1 0 -1.797954 -1.429222 -1.848724 18 1 0 -2.938815 -1.487424 -0.493914 19 8 0 -1.693477 0.845529 -0.439954 20 8 0 -2.920395 0.994257 -0.049008 21 8 0 2.656990 0.170847 -0.332917 22 8 0 3.010846 -1.178385 -0.025586 23 1 0 3.734890 -1.040935 0.589518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087814 0.000000 3 H 1.767338 1.089029 0.000000 4 H 1.762887 1.086568 1.769581 0.000000 5 C 2.166586 1.517327 2.140062 2.150639 0.000000 6 C 2.865886 2.553855 2.758563 3.484588 1.526182 7 H 3.764705 3.463348 3.789175 4.274242 2.140682 8 H 3.415676 2.909507 2.711044 3.820075 2.112354 9 C 2.798465 3.032585 3.177854 4.085628 2.621444 10 H 2.285818 2.678468 2.626640 3.740072 2.847261 11 C 3.209411 3.743899 4.221477 4.648048 3.303628 12 H 2.664623 3.319242 4.020619 4.056004 3.048133 13 H 4.063885 4.437358 4.965787 5.292126 3.652527 14 H 3.792139 4.491791 4.863194 5.407658 4.282759 15 C 3.456665 2.510638 2.832205 2.675606 1.517996 16 H 3.779783 2.744960 2.631499 2.963205 2.143323 17 H 4.295078 3.458793 3.801620 3.698413 2.158950 18 H 3.703426 2.756913 3.228500 2.474892 2.150653 19 O 2.632651 2.437081 3.378348 2.756023 1.482776 20 O 3.014667 2.787750 3.826894 2.585732 2.325785 21 O 4.155542 4.324552 4.244420 5.399225 3.823214 22 O 4.539201 4.503685 4.078978 5.563084 4.177112 23 H 4.918870 5.032354 4.551534 6.095753 4.915261 6 7 8 9 10 6 C 0.000000 7 H 1.091393 0.000000 8 H 1.089181 1.751430 0.000000 9 C 1.526437 2.144191 2.119430 0.000000 10 H 2.163695 3.054435 2.504533 1.092053 0.000000 11 C 2.563648 2.748329 3.454769 1.514935 2.148347 12 H 2.844502 3.114023 3.845129 2.147522 2.496557 13 H 2.796708 2.535566 3.709393 2.151611 3.054083 14 H 3.493386 3.736031 4.249130 2.149722 2.473961 15 C 2.496900 2.773975 2.588317 3.909923 4.174918 16 H 2.796274 3.247733 2.449919 4.155672 4.271856 17 H 2.679863 2.516599 2.789482 4.186047 4.690563 18 H 3.442038 3.713938 3.632131 4.748192 4.914936 19 O 2.380383 2.489173 3.300676 3.139208 3.559709 20 O 3.575650 3.737068 4.384311 4.317778 4.554599 21 O 2.412096 2.690233 2.548617 1.427652 2.040111 22 O 2.846827 3.331044 2.400383 2.316450 2.461639 23 H 3.657676 4.193634 3.287270 2.825293 2.728716 11 12 13 14 15 11 C 0.000000 12 H 1.086401 0.000000 13 H 1.088911 1.760200 0.000000 14 H 1.087824 1.770112 1.770919 0.000000 15 C 4.704081 4.503304 4.869811 5.717074 0.000000 16 H 5.219846 5.147093 5.476783 6.156094 1.088595 17 H 4.877960 4.792126 4.801253 5.934848 1.088676 18 H 5.379303 4.982045 5.576656 6.390258 1.087392 19 O 3.112456 2.544711 3.246259 4.138227 2.415987 20 O 4.207878 3.425561 4.395677 5.152510 2.829595 21 O 2.326641 3.288287 2.601418 2.541332 4.876103 22 O 3.603689 4.429813 3.972144 3.812429 4.968400 23 H 3.948621 4.796166 4.423698 3.897752 5.806486 16 17 18 19 20 16 H 0.000000 17 H 1.767843 0.000000 18 H 1.768331 1.772135 0.000000 19 O 3.369156 2.677693 2.645081 0.000000 20 O 3.813107 3.220574 2.521313 1.296259 0.000000 21 O 4.954578 4.970354 5.838563 4.403773 5.644983 22 O 4.729793 5.148914 5.976061 5.137956 6.316688 23 H 5.546504 6.058726 6.775804 5.838298 6.988744 21 22 23 21 O 0.000000 22 O 1.428318 0.000000 23 H 1.865789 0.959940 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.798568 0.370144 1.984861 2 6 0 -1.193718 -0.531378 1.521769 3 1 0 -0.620971 -1.385173 1.880908 4 1 0 -2.229072 -0.648401 1.829956 5 6 0 -1.099854 -0.465571 0.008778 6 6 0 0.329176 -0.428735 -0.525774 7 1 0 0.299454 -0.144763 -1.579157 8 1 0 0.702176 -1.451219 -0.484400 9 6 0 1.349673 0.449733 0.193177 10 1 0 1.364167 0.219055 1.260490 11 6 0 1.164942 1.939482 -0.010666 12 1 0 0.210675 2.258655 0.398932 13 1 0 1.173603 2.180796 -1.072466 14 1 0 1.963693 2.489543 0.482071 15 6 0 -1.877091 -1.591353 -0.649119 16 1 0 -1.481379 -2.549414 -0.316597 17 1 0 -1.790731 -1.537859 -1.733046 18 1 0 -2.927337 -1.533062 -0.373426 19 8 0 -1.702076 0.809918 -0.448475 20 8 0 -2.929161 0.968961 -0.062139 21 8 0 2.654339 0.178894 -0.319351 22 8 0 3.020688 -1.148878 0.058673 23 1 0 3.745196 -0.972524 0.663216 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2186674 0.7654404 0.6615180 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 599.1325093269 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 = 599.1166389505 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.67D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p022.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999828 0.018261 0.000109 -0.003279 Ang= 2.13 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.184859195 A.U. after 17 cycles NFock= 17 Conv=0.44D-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 0.000425321 0.000625589 0.000346543 2 6 -0.000162956 0.000016694 0.000180885 3 1 0.000208396 -0.000490126 0.000288680 4 1 -0.000582059 -0.000089764 0.000344002 5 6 -0.000384689 0.000683449 -0.000110509 6 6 0.000264684 -0.000027116 0.000333869 7 1 0.000076675 0.000256427 -0.000602641 8 1 0.000231339 -0.000534568 -0.000169503 9 6 0.000500288 0.000060608 0.000088969 10 1 -0.000478982 -0.000401589 0.001000715 11 6 0.000140576 -0.000636418 -0.000541695 12 1 -0.000969555 0.000223081 0.000308043 13 1 -0.000127608 0.000413889 -0.000501220 14 1 0.000353845 0.000384176 0.000339144 15 6 -0.000286329 -0.000587112 -0.000118437 16 1 0.000061173 -0.000590010 0.000092979 17 1 0.000043252 -0.000025052 -0.000664669 18 1 -0.000603717 0.000033349 0.000000863 19 8 0.002133426 0.000541663 -0.000569574 20 8 -0.000733014 -0.000179023 0.000613210 21 8 0.000580387 -0.000807079 -0.000358574 22 8 -0.002004288 0.000686789 -0.001688999 23 1 0.001313834 0.000442143 0.001387919 ------------------------------------------------------------------- Cartesian Forces: Max 0.002133426 RMS 0.000631448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001990019 RMS 0.000519904 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= -2.99D-04 DEPred=-3.90D-04 R= 7.65D-01 TightC=F SS= 1.41D+00 RLast= 2.54D-01 DXNew= 8.4853D-01 7.6075D-01 Trust test= 7.65D-01 RLast= 2.54D-01 DXMaxT set to 7.61D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00224 0.00300 0.00345 0.00369 0.00397 Eigenvalues --- 0.00418 0.00473 0.01141 0.02969 0.03787 Eigenvalues --- 0.04038 0.04706 0.05030 0.05560 0.05612 Eigenvalues --- 0.05663 0.05708 0.05747 0.05752 0.06357 Eigenvalues --- 0.06811 0.07861 0.09202 0.12831 0.15169 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16065 0.16069 0.16203 Eigenvalues --- 0.16835 0.16863 0.19243 0.22203 0.24839 Eigenvalues --- 0.25992 0.28592 0.29135 0.29483 0.29867 Eigenvalues --- 0.30155 0.33162 0.33959 0.34072 0.34156 Eigenvalues --- 0.34176 0.34184 0.34192 0.34227 0.34290 Eigenvalues --- 0.34362 0.34395 0.34450 0.36308 0.36969 Eigenvalues --- 0.40033 0.53872 0.59216 RFO step: Lambda=-2.06353519D-04 EMin= 2.23969433D-03 Quartic linear search produced a step of -0.16483. Iteration 1 RMS(Cart)= 0.03822493 RMS(Int)= 0.00059422 Iteration 2 RMS(Cart)= 0.00083275 RMS(Int)= 0.00000735 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000731 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05567 0.00082 0.00032 0.00097 0.00129 2.05696 R2 2.05797 0.00059 0.00030 0.00046 0.00076 2.05873 R3 2.05332 0.00066 0.00034 0.00052 0.00086 2.05418 R4 2.86733 0.00115 -0.00039 0.00390 0.00351 2.87084 R5 2.88407 0.00003 -0.00096 0.00222 0.00126 2.88533 R6 2.86860 0.00157 -0.00008 0.00426 0.00417 2.87277 R7 2.80204 -0.00025 0.00101 -0.00374 -0.00273 2.79931 R8 2.06243 0.00065 0.00026 0.00075 0.00101 2.06344 R9 2.05825 0.00058 0.00031 0.00045 0.00075 2.05901 R10 2.88455 -0.00025 -0.00039 -0.00004 -0.00042 2.88413 R11 2.06368 0.00107 0.00015 0.00205 0.00220 2.06588 R12 2.86281 0.00048 -0.00014 0.00138 0.00124 2.86405 R13 2.69787 0.00008 0.00063 -0.00182 -0.00119 2.69668 R14 2.05300 0.00103 0.00040 0.00127 0.00166 2.05466 R15 2.05774 0.00059 0.00029 0.00050 0.00079 2.05854 R16 2.05569 0.00061 0.00027 0.00056 0.00084 2.05653 R17 2.05715 0.00058 0.00033 0.00034 0.00068 2.05782 R18 2.05730 0.00066 0.00026 0.00073 0.00100 2.05830 R19 2.05487 0.00058 0.00026 0.00055 0.00082 2.05569 R20 2.44957 0.00086 0.00182 -0.00416 -0.00233 2.44724 R21 2.69913 -0.00130 0.00257 -0.01036 -0.00779 2.69134 R22 1.81402 0.00194 0.00068 0.00093 0.00161 1.81563 A1 1.89473 -0.00006 0.00006 -0.00073 -0.00067 1.89406 A2 1.89087 -0.00003 0.00025 -0.00052 -0.00028 1.89060 A3 1.94559 -0.00014 -0.00016 -0.00046 -0.00062 1.94497 A4 1.89987 -0.00018 0.00014 -0.00108 -0.00094 1.89893 A5 1.90742 0.00015 0.00001 0.00058 0.00059 1.90802 A6 1.92457 0.00024 -0.00028 0.00213 0.00185 1.92641 A7 1.99130 0.00011 0.00004 -0.00029 -0.00025 1.99106 A8 1.94800 -0.00022 0.00070 0.00061 0.00131 1.94931 A9 1.89619 0.00004 -0.00072 -0.00013 -0.00086 1.89533 A10 1.92359 0.00041 0.00085 0.00162 0.00248 1.92607 A11 1.82505 -0.00079 -0.00145 -0.00458 -0.00603 1.81901 A12 1.87166 0.00045 0.00041 0.00261 0.00302 1.87468 A13 1.89530 0.00053 0.00031 -0.00301 -0.00275 1.89255 A14 1.85949 0.00077 0.00017 0.00665 0.00684 1.86632 A15 2.06566 -0.00199 -0.00175 -0.00365 -0.00542 2.06024 A16 1.86528 -0.00032 0.00055 -0.00039 0.00017 1.86545 A17 1.89976 0.00039 0.00041 -0.00432 -0.00394 1.89582 A18 1.86860 0.00074 0.00050 0.00541 0.00592 1.87452 A19 1.92585 0.00001 0.00066 -0.00391 -0.00327 1.92257 A20 2.00538 -0.00081 -0.00051 -0.00371 -0.00422 2.00117 A21 1.90995 0.00011 -0.00068 0.00225 0.00158 1.91153 A22 1.91861 0.00027 0.00067 -0.00136 -0.00071 1.91790 A23 1.87409 0.00014 0.00081 0.00333 0.00414 1.87823 A24 1.82315 0.00035 -0.00098 0.00442 0.00345 1.82661 A25 1.92334 -0.00021 -0.00074 0.00035 -0.00039 1.92295 A26 1.92640 0.00040 0.00010 0.00192 0.00202 1.92843 A27 1.92491 0.00014 -0.00007 0.00116 0.00109 1.92600 A28 1.88548 -0.00017 0.00022 -0.00200 -0.00177 1.88371 A29 1.90247 -0.00001 0.00038 -0.00141 -0.00102 1.90145 A30 1.90052 -0.00015 0.00013 -0.00014 -0.00001 1.90051 A31 1.91154 0.00021 0.00010 0.00093 0.00103 1.91257 A32 1.93312 0.00005 -0.00001 0.00010 0.00009 1.93321 A33 1.92291 0.00008 -0.00037 0.00127 0.00090 1.92382 A34 1.89498 -0.00012 0.00013 -0.00084 -0.00071 1.89427 A35 1.89739 -0.00011 0.00015 -0.00066 -0.00051 1.89688 A36 1.90330 -0.00011 0.00002 -0.00086 -0.00084 1.90246 A37 1.98025 -0.00099 -0.00270 0.00368 0.00098 1.98123 A38 1.89203 -0.00083 -0.00328 0.00584 0.00256 1.89458 A39 1.76143 -0.00030 -0.00401 0.00901 0.00501 1.76643 D1 1.13259 -0.00052 -0.00507 -0.00106 -0.00613 1.12645 D2 -2.95581 -0.00007 -0.00328 0.00143 -0.00186 -2.95767 D3 -0.89565 0.00038 -0.00282 0.00491 0.00209 -0.89356 D4 -0.96186 -0.00047 -0.00506 -0.00024 -0.00530 -0.96716 D5 1.23292 -0.00001 -0.00327 0.00224 -0.00102 1.23190 D6 -2.99010 0.00043 -0.00280 0.00573 0.00293 -2.98717 D7 -3.04960 -0.00049 -0.00506 -0.00059 -0.00565 -3.05524 D8 -0.85481 -0.00003 -0.00327 0.00190 -0.00137 -0.85618 D9 1.20535 0.00041 -0.00280 0.00538 0.00258 1.20793 D10 -2.90859 0.00034 -0.00934 0.00487 -0.00448 -2.91308 D11 1.37106 0.00006 -0.01022 0.00340 -0.00682 1.36424 D12 -0.73269 -0.00021 -0.00986 -0.00663 -0.01648 -0.74917 D13 1.16702 0.00021 -0.01104 0.00293 -0.00812 1.15890 D14 -0.83651 -0.00007 -0.01191 0.00146 -0.01046 -0.84696 D15 -2.94026 -0.00034 -0.01156 -0.00857 -0.02012 -2.96038 D16 -0.83939 -0.00007 -0.01113 0.00157 -0.00957 -0.84895 D17 -2.84292 -0.00035 -0.01201 0.00010 -0.01190 -2.85482 D18 1.33652 -0.00062 -0.01165 -0.00992 -0.02157 1.31495 D19 -1.04028 0.00001 -0.00032 0.00936 0.00904 -1.03124 D20 -3.12988 -0.00001 -0.00054 0.00975 0.00921 -3.12067 D21 1.04596 0.00005 -0.00031 0.00992 0.00961 1.05557 D22 1.19135 0.00030 0.00096 0.01073 0.01169 1.20305 D23 -0.89824 0.00029 0.00075 0.01112 0.01186 -0.88638 D24 -3.00559 0.00034 0.00098 0.01128 0.01226 -2.99333 D25 -3.11510 -0.00019 -0.00010 0.00755 0.00744 -3.10765 D26 1.07849 -0.00021 -0.00032 0.00793 0.00762 1.08610 D27 -1.02886 -0.00015 -0.00009 0.00810 0.00801 -1.02084 D28 -0.98894 0.00006 0.00021 0.03347 0.03369 -0.95526 D29 -3.12167 0.00036 0.00133 0.03646 0.03779 -3.08388 D30 1.11900 0.00008 0.00088 0.03564 0.03652 1.15552 D31 0.91970 0.00022 -0.00598 0.06013 0.05415 0.97385 D32 -1.26111 0.00047 -0.00703 0.06808 0.06103 -1.20008 D33 2.97817 0.00046 -0.00501 0.06322 0.05821 3.03638 D34 3.09341 -0.00027 -0.00655 0.04925 0.04271 3.13613 D35 0.91260 -0.00001 -0.00761 0.05720 0.04959 0.96220 D36 -1.13130 -0.00002 -0.00558 0.05234 0.04677 -1.08453 D37 -1.17936 -0.00006 -0.00544 0.04945 0.04402 -1.13534 D38 2.92302 0.00019 -0.00649 0.05740 0.05090 2.97391 D39 0.87911 0.00019 -0.00447 0.05255 0.04808 0.92718 D40 1.10022 -0.00014 -0.00187 -0.00101 -0.00287 1.09735 D41 -0.98089 -0.00004 -0.00174 0.00004 -0.00170 -0.98259 D42 -3.08170 -0.00020 -0.00191 -0.00179 -0.00370 -3.08540 D43 -1.08436 0.00025 -0.00292 0.00824 0.00532 -1.07904 D44 3.11771 0.00034 -0.00279 0.00928 0.00649 3.12421 D45 1.01690 0.00019 -0.00296 0.00745 0.00449 1.02140 D46 -3.09033 -0.00022 -0.00365 0.00271 -0.00094 -3.09128 D47 1.11174 -0.00012 -0.00352 0.00375 0.00023 1.11197 D48 -0.98907 -0.00028 -0.00370 0.00193 -0.00177 -0.99084 D49 -1.17631 -0.00017 0.00052 0.00463 0.00515 -1.17116 D50 0.91424 -0.00002 0.00140 0.00315 0.00454 0.91878 D51 2.95127 0.00052 0.00206 0.00520 0.00726 2.95853 D52 -1.97798 0.00037 -0.00655 0.07999 0.07343 -1.90454 Item Value Threshold Converged? Maximum Force 0.001990 0.000450 NO RMS Force 0.000520 0.000300 NO Maximum Displacement 0.119531 0.001800 NO RMS Displacement 0.038236 0.001200 NO Predicted change in Energy=-1.184644D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.793833 0.283248 1.959514 2 6 0 -1.209203 -0.587141 1.454820 3 1 0 -0.664838 -1.471174 1.784992 4 1 0 -2.251076 -0.687418 1.748193 5 6 0 -1.094567 -0.460927 -0.054766 6 6 0 0.342351 -0.434887 -0.570382 7 1 0 0.329231 -0.111062 -1.613103 8 1 0 0.700816 -1.463787 -0.563067 9 6 0 1.362079 0.409152 0.189276 10 1 0 1.391713 0.108798 1.240007 11 6 0 1.146062 1.905764 0.086764 12 1 0 0.191448 2.178134 0.530279 13 1 0 1.132460 2.218495 -0.956623 14 1 0 1.941072 2.439232 0.604158 15 6 0 -1.893897 -1.537649 -0.770840 16 1 0 -1.535063 -2.520348 -0.468582 17 1 0 -1.784298 -1.446104 -1.850642 18 1 0 -2.947831 -1.457252 -0.513699 19 8 0 -1.651450 0.849688 -0.462823 20 8 0 -2.862911 1.047459 -0.050110 21 8 0 2.662122 0.193632 -0.358291 22 8 0 3.053042 -1.147914 -0.083021 23 1 0 3.739460 -1.011116 0.575183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088497 0.000000 3 H 1.767794 1.089432 0.000000 4 H 1.763634 1.087025 1.769684 0.000000 5 C 2.168308 1.519184 2.142423 2.153944 0.000000 6 C 2.864787 2.555767 2.763351 3.487897 1.526850 7 H 3.765680 3.464907 3.792773 4.276504 2.139631 8 H 3.413139 2.913511 2.716329 3.828620 2.118371 9 C 2.792409 3.034088 3.192228 4.085043 2.617575 10 H 2.307538 2.700970 2.650041 3.763260 2.860526 11 C 3.146894 3.692347 4.191306 4.585356 3.262158 12 H 2.569841 3.234709 3.952844 3.957351 2.993452 13 H 3.994952 4.378360 4.935624 5.216194 3.598930 14 H 3.736972 4.450482 4.845246 5.353397 4.249730 15 C 3.461306 2.515121 2.836774 2.682536 1.520205 16 H 3.782225 2.746443 2.633753 2.964186 2.146275 17 H 4.299880 3.463327 3.804163 3.707439 2.161360 18 H 3.712927 2.766764 3.239789 2.488828 2.153571 19 O 2.631364 2.436681 3.378236 2.758775 1.481330 20 O 2.983906 2.769744 3.813482 2.572555 2.324283 21 O 4.162196 4.345588 4.293472 5.417845 3.825348 22 O 4.584607 4.565759 4.173319 5.630193 4.204213 23 H 4.913501 5.044084 4.590548 6.112876 4.905850 6 7 8 9 10 6 C 0.000000 7 H 1.091925 0.000000 8 H 1.089580 1.752289 0.000000 9 C 1.526214 2.141488 2.123956 0.000000 10 H 2.162005 3.052449 2.490269 1.093218 0.000000 11 C 2.560555 2.761223 3.460405 1.515592 2.149279 12 H 2.839385 3.139027 3.836463 2.148478 2.495296 13 H 2.795334 2.550094 3.728324 2.153957 3.056668 14 H 3.492279 3.744099 4.258427 2.151414 2.477301 15 C 2.501414 2.772518 2.604066 3.913213 4.189216 16 H 2.807881 3.254255 2.474753 4.172311 4.289254 17 H 2.680347 2.511129 2.798920 4.183650 4.696475 18 H 3.445829 3.709454 3.648986 4.748995 4.935548 19 O 2.374225 2.483804 3.300813 3.114588 3.565023 20 O 3.569557 3.738300 4.389719 4.279636 4.543932 21 O 2.412749 2.666415 2.575984 1.427022 2.043451 22 O 2.844956 3.291711 2.421402 2.314726 2.467740 23 H 3.631075 4.150705 3.276261 2.796074 2.684793 11 12 13 14 15 11 C 0.000000 12 H 1.087281 0.000000 13 H 1.089331 1.760117 0.000000 14 H 1.088266 1.770540 1.771613 0.000000 15 C 4.672680 4.455179 4.827212 5.693258 0.000000 16 H 5.204547 5.104341 5.459899 6.150749 1.088954 17 H 4.855469 4.765235 4.768232 5.916102 1.089204 18 H 5.332016 4.915383 5.509634 6.350870 1.087824 19 O 3.040298 2.479373 3.141277 4.070787 2.419305 20 O 4.102108 3.308230 4.260996 5.044140 2.853283 21 O 2.329787 3.291206 2.607285 2.547340 4.891303 22 O 3.604213 4.430288 3.972974 3.817893 5.009710 23 H 3.933504 4.770924 4.424168 3.891007 5.815817 16 17 18 19 20 16 H 0.000000 17 H 1.768109 0.000000 18 H 1.768650 1.772385 0.000000 19 O 3.372051 2.685955 2.646727 0.000000 20 O 3.829824 3.259322 2.548667 1.295023 0.000000 21 O 4.999421 4.968551 5.849883 4.364428 5.599106 22 O 4.804470 5.158804 6.024255 5.125125 6.310249 23 H 5.584605 6.048615 6.790034 5.796719 6.944064 21 22 23 21 O 0.000000 22 O 1.424197 0.000000 23 H 1.866400 0.960789 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.815683 0.409981 1.971586 2 6 0 -1.218230 -0.499532 1.529357 3 1 0 -0.663595 -1.350588 1.922989 4 1 0 -2.259653 -0.592215 1.826800 5 6 0 -1.100444 -0.479822 0.014873 6 6 0 0.337647 -0.471878 -0.498062 7 1 0 0.323669 -0.223446 -1.561259 8 1 0 0.709282 -1.492871 -0.416541 9 6 0 1.344029 0.437425 0.201717 10 1 0 1.374193 0.213188 1.271265 11 6 0 1.109119 1.919968 -0.007813 12 1 0 0.149682 2.210798 0.412993 13 1 0 1.094804 2.157281 -1.070884 14 1 0 1.895563 2.499306 0.471977 15 6 0 -1.883596 -1.615211 -0.624334 16 1 0 -1.513119 -2.569085 -0.251919 17 1 0 -1.771762 -1.599492 -1.707667 18 1 0 -2.939285 -1.530436 -0.375950 19 8 0 -1.672832 0.790974 -0.486914 20 8 0 -2.888037 1.001854 -0.092084 21 8 0 2.648463 0.200380 -0.326159 22 8 0 3.055721 -1.112902 0.045015 23 1 0 3.738235 -0.920563 0.693318 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2220162 0.7690255 0.6648539 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 599.9294926685 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 = 599.9135127954 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.66D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p022.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.007467 0.001473 -0.001678 Ang= 0.89 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.184924937 A.U. after 15 cycles NFock= 15 Conv=0.82D-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 0.000228658 0.000244395 0.000133196 2 6 0.000036362 -0.000285709 -0.000143722 3 1 0.000117093 -0.000308683 0.000075798 4 1 -0.000205731 -0.000014540 0.000113353 5 6 0.000215934 -0.000070364 0.000714221 6 6 -0.000184288 -0.000178360 -0.000181460 7 1 0.000098067 0.000097426 -0.000367560 8 1 0.000061760 -0.000287823 -0.000049312 9 6 -0.000637407 0.000290787 0.000275149 10 1 -0.000115982 -0.000194878 0.000607686 11 6 0.000466734 -0.000086077 -0.000134018 12 1 0.000018680 0.000156621 0.000069850 13 1 -0.000117623 0.000162273 -0.000200871 14 1 0.000331728 0.000113153 0.000159893 15 6 0.000121968 0.000308765 0.000017131 16 1 0.000083906 -0.000300656 0.000119575 17 1 0.000032139 0.000033319 -0.000292690 18 1 -0.000393591 0.000156120 0.000166066 19 8 0.001832603 0.000015494 -0.001515936 20 8 -0.002121114 -0.000076521 0.000698149 21 8 0.000242093 0.000830076 -0.000302098 22 8 -0.001053291 -0.000963239 -0.000849171 23 1 0.000941302 0.000358422 0.000886770 ------------------------------------------------------------------- Cartesian Forces: Max 0.002121114 RMS 0.000529705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002195326 RMS 0.000369511 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= -6.57D-05 DEPred=-1.18D-04 R= 5.55D-01 TightC=F SS= 1.41D+00 RLast= 1.89D-01 DXNew= 1.2794D+00 5.6839D-01 Trust test= 5.55D-01 RLast= 1.89D-01 DXMaxT set to 7.61D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00227 0.00305 0.00365 0.00388 0.00400 Eigenvalues --- 0.00416 0.00510 0.01137 0.03141 0.03901 Eigenvalues --- 0.04106 0.04707 0.05026 0.05555 0.05609 Eigenvalues --- 0.05644 0.05706 0.05739 0.05742 0.06491 Eigenvalues --- 0.07037 0.07774 0.09146 0.12793 0.14964 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16019 0.16032 0.16074 0.16593 Eigenvalues --- 0.16830 0.16864 0.20521 0.23635 0.24616 Eigenvalues --- 0.26551 0.28597 0.28804 0.29477 0.29762 Eigenvalues --- 0.30150 0.33115 0.33955 0.34149 0.34164 Eigenvalues --- 0.34184 0.34188 0.34192 0.34226 0.34270 Eigenvalues --- 0.34362 0.34442 0.34481 0.35054 0.36805 Eigenvalues --- 0.39763 0.53187 0.61026 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.83083372D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.69023 0.30977 Iteration 1 RMS(Cart)= 0.01355829 RMS(Int)= 0.00006461 Iteration 2 RMS(Cart)= 0.00010497 RMS(Int)= 0.00000211 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05696 0.00034 -0.00040 0.00135 0.00095 2.05791 R2 2.05873 0.00033 -0.00024 0.00112 0.00088 2.05961 R3 2.05418 0.00023 -0.00027 0.00099 0.00073 2.05490 R4 2.87084 0.00019 -0.00109 0.00191 0.00082 2.87166 R5 2.88533 0.00008 -0.00039 0.00057 0.00017 2.88550 R6 2.87277 -0.00006 -0.00129 0.00180 0.00051 2.87328 R7 2.79931 0.00028 0.00085 0.00012 0.00096 2.80027 R8 2.06344 0.00038 -0.00031 0.00128 0.00096 2.06440 R9 2.05901 0.00029 -0.00023 0.00104 0.00080 2.05981 R10 2.88413 0.00068 0.00013 0.00129 0.00142 2.88554 R11 2.06588 0.00063 -0.00068 0.00215 0.00146 2.06735 R12 2.86405 0.00025 -0.00038 0.00117 0.00079 2.86484 R13 2.69668 0.00019 0.00037 0.00029 0.00066 2.69734 R14 2.05466 0.00005 -0.00051 0.00105 0.00053 2.05520 R15 2.05854 0.00024 -0.00025 0.00097 0.00072 2.05926 R16 2.05653 0.00037 -0.00026 0.00122 0.00096 2.05748 R17 2.05782 0.00033 -0.00021 0.00110 0.00089 2.05871 R18 2.05830 0.00030 -0.00031 0.00114 0.00083 2.05913 R19 2.05569 0.00043 -0.00025 0.00128 0.00103 2.05672 R20 2.44724 0.00220 0.00072 0.00223 0.00295 2.45019 R21 2.69134 0.00055 0.00241 -0.00079 0.00163 2.69297 R22 1.81563 0.00133 -0.00050 0.00265 0.00215 1.81778 A1 1.89406 0.00002 0.00021 -0.00039 -0.00018 1.89389 A2 1.89060 0.00001 0.00009 0.00019 0.00027 1.89087 A3 1.94497 -0.00005 0.00019 -0.00043 -0.00023 1.94474 A4 1.89893 -0.00003 0.00029 -0.00054 -0.00025 1.89867 A5 1.90802 -0.00005 -0.00018 0.00002 -0.00016 1.90785 A6 1.92641 0.00010 -0.00057 0.00112 0.00055 1.92696 A7 1.99106 -0.00034 0.00008 -0.00062 -0.00054 1.99051 A8 1.94931 -0.00001 -0.00041 0.00014 -0.00027 1.94905 A9 1.89533 0.00045 0.00027 0.00202 0.00229 1.89762 A10 1.92607 0.00028 -0.00077 0.00159 0.00082 1.92689 A11 1.81901 0.00015 0.00187 -0.00178 0.00008 1.81910 A12 1.87468 -0.00052 -0.00094 -0.00153 -0.00246 1.87221 A13 1.89255 0.00010 0.00085 0.00105 0.00191 1.89446 A14 1.86632 -0.00021 -0.00212 0.00072 -0.00140 1.86492 A15 2.06024 0.00024 0.00168 -0.00200 -0.00032 2.05992 A16 1.86545 0.00001 -0.00005 -0.00026 -0.00031 1.86514 A17 1.89582 -0.00006 0.00122 -0.00022 0.00101 1.89683 A18 1.87452 -0.00011 -0.00183 0.00084 -0.00100 1.87352 A19 1.92257 -0.00036 0.00101 -0.00129 -0.00028 1.92230 A20 2.00117 0.00124 0.00131 0.00198 0.00329 2.00445 A21 1.91153 -0.00043 -0.00049 -0.00186 -0.00235 1.90918 A22 1.91790 -0.00022 0.00022 0.00077 0.00099 1.91889 A23 1.87823 0.00032 -0.00128 0.00192 0.00064 1.87887 A24 1.82661 -0.00059 -0.00107 -0.00149 -0.00256 1.82405 A25 1.92295 0.00019 0.00012 0.00030 0.00042 1.92336 A26 1.92843 0.00017 -0.00063 0.00162 0.00099 1.92942 A27 1.92600 -0.00019 -0.00034 -0.00036 -0.00070 1.92530 A28 1.88371 -0.00014 0.00055 -0.00092 -0.00037 1.88333 A29 1.90145 -0.00004 0.00032 -0.00063 -0.00031 1.90114 A30 1.90051 0.00000 0.00000 -0.00004 -0.00004 1.90047 A31 1.91257 0.00004 -0.00032 0.00074 0.00043 1.91299 A32 1.93321 0.00003 -0.00003 0.00021 0.00018 1.93339 A33 1.92382 -0.00022 -0.00028 -0.00065 -0.00093 1.92289 A34 1.89427 0.00001 0.00022 0.00000 0.00022 1.89449 A35 1.89688 0.00007 0.00016 -0.00003 0.00013 1.89701 A36 1.90246 0.00007 0.00026 -0.00027 -0.00001 1.90245 A37 1.98123 -0.00090 -0.00030 -0.00268 -0.00298 1.97825 A38 1.89458 -0.00045 -0.00079 -0.00129 -0.00208 1.89250 A39 1.76643 -0.00031 -0.00155 -0.00071 -0.00226 1.76417 D1 1.12645 -0.00001 0.00190 -0.00925 -0.00735 1.11910 D2 -2.95767 0.00009 0.00058 -0.00748 -0.00690 -2.96457 D3 -0.89356 -0.00028 -0.00065 -0.00800 -0.00864 -0.90220 D4 -0.96716 0.00003 0.00164 -0.00852 -0.00687 -0.97404 D5 1.23190 0.00013 0.00032 -0.00674 -0.00642 1.22548 D6 -2.98717 -0.00024 -0.00091 -0.00726 -0.00817 -2.99534 D7 -3.05524 0.00004 0.00175 -0.00855 -0.00680 -3.06204 D8 -0.85618 0.00014 0.00042 -0.00677 -0.00635 -0.86253 D9 1.20793 -0.00023 -0.00080 -0.00729 -0.00809 1.19984 D10 -2.91308 -0.00017 0.00139 0.00873 0.01012 -2.90296 D11 1.36424 -0.00013 0.00211 0.00815 0.01026 1.37450 D12 -0.74917 0.00002 0.00511 0.00781 0.01292 -0.73625 D13 1.15890 -0.00012 0.00252 0.00771 0.01023 1.16914 D14 -0.84696 -0.00007 0.00324 0.00713 0.01037 -0.83659 D15 -2.96038 0.00008 0.00623 0.00680 0.01303 -2.94735 D16 -0.84895 0.00029 0.00296 0.00971 0.01267 -0.83628 D17 -2.85482 0.00033 0.00369 0.00912 0.01281 -2.84201 D18 1.31495 0.00048 0.00668 0.00879 0.01547 1.33042 D19 -1.03124 0.00019 -0.00280 0.00667 0.00387 -1.02737 D20 -3.12067 0.00013 -0.00285 0.00606 0.00321 -3.11746 D21 1.05557 0.00017 -0.00298 0.00669 0.00372 1.05929 D22 1.20305 -0.00005 -0.00362 0.00721 0.00359 1.20664 D23 -0.88638 -0.00011 -0.00368 0.00660 0.00293 -0.88345 D24 -2.99333 -0.00007 -0.00380 0.00724 0.00344 -2.98989 D25 -3.10765 -0.00002 -0.00231 0.00508 0.00278 -3.10488 D26 1.08610 -0.00008 -0.00236 0.00447 0.00211 1.08822 D27 -1.02084 -0.00004 -0.00248 0.00511 0.00262 -1.01822 D28 -0.95526 -0.00015 -0.01043 -0.00904 -0.01948 -0.97473 D29 -3.08388 -0.00006 -0.01171 -0.00835 -0.02005 -3.10393 D30 1.15552 -0.00022 -0.01131 -0.00862 -0.01993 1.13559 D31 0.97385 -0.00009 -0.01677 0.00191 -0.01486 0.95899 D32 -1.20008 -0.00045 -0.01891 0.00042 -0.01848 -1.21856 D33 3.03638 -0.00018 -0.01803 0.00236 -0.01567 3.02071 D34 3.13613 0.00018 -0.01323 0.00163 -0.01161 3.12452 D35 0.96220 -0.00018 -0.01536 0.00014 -0.01523 0.94697 D36 -1.08453 0.00009 -0.01449 0.00207 -0.01242 -1.09695 D37 -1.13534 0.00010 -0.01364 0.00165 -0.01198 -1.14733 D38 2.97391 -0.00025 -0.01577 0.00016 -0.01560 2.95831 D39 0.92718 0.00002 -0.01489 0.00210 -0.01279 0.91440 D40 1.09735 0.00026 0.00089 0.00735 0.00824 1.10559 D41 -0.98259 0.00020 0.00053 0.00729 0.00781 -0.97477 D42 -3.08540 0.00021 0.00115 0.00653 0.00767 -3.07772 D43 -1.07904 -0.00002 -0.00165 0.00695 0.00530 -1.07374 D44 3.12421 -0.00008 -0.00201 0.00689 0.00488 3.12908 D45 1.02140 -0.00006 -0.00139 0.00613 0.00474 1.02613 D46 -3.09128 0.00002 0.00029 0.00515 0.00545 -3.08583 D47 1.11197 -0.00004 -0.00007 0.00509 0.00502 1.11699 D48 -0.99084 -0.00003 0.00055 0.00433 0.00488 -0.98596 D49 -1.17116 0.00053 -0.00160 0.00715 0.00556 -1.16560 D50 0.91878 0.00003 -0.00141 0.00568 0.00427 0.92305 D51 2.95853 -0.00035 -0.00225 0.00670 0.00445 2.96298 D52 -1.90454 -0.00004 -0.02275 0.02567 0.00292 -1.90163 Item Value Threshold Converged? Maximum Force 0.002195 0.000450 NO RMS Force 0.000370 0.000300 NO Maximum Displacement 0.049736 0.001800 NO RMS Displacement 0.013575 0.001200 NO Predicted change in Energy=-3.773252D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.785644 0.284342 1.958055 2 6 0 -1.203683 -0.586497 1.455256 3 1 0 -0.657247 -1.470747 1.782959 4 1 0 -2.244377 -0.687266 1.754018 5 6 0 -1.095896 -0.460260 -0.055269 6 6 0 0.339117 -0.424263 -0.575839 7 1 0 0.323085 -0.091154 -1.616126 8 1 0 0.700131 -1.452745 -0.578652 9 6 0 1.359498 0.414263 0.190525 10 1 0 1.382574 0.111528 1.241544 11 6 0 1.157545 1.913292 0.088469 12 1 0 0.206058 2.195197 0.533433 13 1 0 1.145667 2.227465 -0.954906 14 1 0 1.958741 2.438663 0.605669 15 6 0 -1.891075 -1.543045 -0.767382 16 1 0 -1.527156 -2.523762 -0.463080 17 1 0 -1.784047 -1.453646 -1.848064 18 1 0 -2.945332 -1.466373 -0.508129 19 8 0 -1.664914 0.845072 -0.465365 20 8 0 -2.886156 1.021140 -0.066999 21 8 0 2.660328 0.190834 -0.352899 22 8 0 3.036250 -1.156874 -0.082429 23 1 0 3.719421 -1.028345 0.582450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089001 0.000000 3 H 1.768468 1.089899 0.000000 4 H 1.764527 1.087409 1.770215 0.000000 5 C 2.168907 1.519618 2.143030 2.155008 0.000000 6 C 2.861438 2.555758 2.766188 3.488817 1.526942 7 H 3.760990 3.465512 3.797118 4.278444 2.141500 8 H 3.414657 2.917478 2.723969 3.833724 2.117704 9 C 2.782566 3.028359 3.186905 4.079925 2.618046 10 H 2.290071 2.687311 2.637725 3.749064 2.855080 11 C 3.150368 3.700331 4.197199 4.594566 3.276035 12 H 2.581548 3.251914 3.968092 3.975305 3.015477 13 H 3.998878 4.387106 4.941980 5.227458 3.613560 14 H 3.741885 4.458062 4.849009 5.362494 4.262793 15 C 3.462560 2.515474 2.834042 2.686008 1.520473 16 H 3.781161 2.745477 2.628740 2.966925 2.147169 17 H 4.301622 3.464202 3.801881 3.711366 2.162055 18 H 3.716358 2.768105 3.237968 2.493121 2.153545 19 O 2.638276 2.439448 3.381326 2.758532 1.481840 20 O 3.009297 2.780732 3.820979 2.578107 2.323728 21 O 4.150178 4.336387 4.281243 5.409833 3.823837 22 O 4.565912 4.546080 4.149712 5.610534 4.190542 23 H 4.889892 5.019359 4.559842 6.087347 4.890469 6 7 8 9 10 6 C 0.000000 7 H 1.092436 0.000000 8 H 1.090006 1.752839 0.000000 9 C 1.526963 2.143265 2.124174 0.000000 10 H 2.163043 3.054484 2.495153 1.093993 0.000000 11 C 2.564233 2.760394 3.461861 1.516010 2.150947 12 H 2.847764 3.140335 3.845559 2.149357 2.495454 13 H 2.797476 2.547518 3.726125 2.155327 3.059037 14 H 3.495067 3.743223 4.257907 2.151658 2.480296 15 C 2.502422 2.780442 2.599639 3.913421 4.182125 16 H 2.811331 3.266571 2.474114 4.170367 4.279839 17 H 2.680674 2.519958 2.789722 4.186503 4.692860 18 H 3.446474 3.715028 3.646170 4.749365 4.927666 19 O 2.374775 2.480506 3.299429 3.124556 3.569147 20 O 3.570784 3.733125 4.386724 4.296533 4.556505 21 O 2.411652 2.671696 2.568012 1.427372 2.044796 22 O 2.838080 3.293820 2.406498 2.313974 2.469087 23 H 3.623948 4.152970 3.262573 2.793557 2.682268 11 12 13 14 15 11 C 0.000000 12 H 1.087562 0.000000 13 H 1.089714 1.760414 0.000000 14 H 1.088773 1.770987 1.772311 0.000000 15 C 4.687518 4.479345 4.844967 5.706168 0.000000 16 H 5.215292 5.125001 5.473575 6.157870 1.089423 17 H 4.872309 4.790209 4.788688 5.931218 1.089642 18 H 5.348987 4.941984 5.529947 6.367086 1.088370 19 O 3.068241 2.514154 3.170177 4.100918 2.417739 20 O 4.143866 3.361654 4.301069 5.092631 2.838268 21 O 2.328094 3.290364 2.608539 2.542403 4.888087 22 O 3.603423 4.430085 3.973572 3.816070 4.989671 23 H 3.931978 4.768369 4.425830 3.888531 5.793498 16 17 18 19 20 16 H 0.000000 17 H 1.768988 0.000000 18 H 1.769554 1.773181 0.000000 19 O 3.371650 2.685173 2.642740 0.000000 20 O 3.817079 3.242129 2.527018 1.296583 0.000000 21 O 4.991612 4.969135 5.847551 4.375888 5.615570 22 O 4.778907 5.142063 6.004693 5.124000 6.310221 23 H 5.554815 6.031288 6.767581 5.796435 6.946641 21 22 23 21 O 0.000000 22 O 1.425058 0.000000 23 H 1.866267 0.961928 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.797966 0.411999 1.973628 2 6 0 -1.206912 -0.495699 1.532299 3 1 0 -0.651935 -1.349629 1.920479 4 1 0 -2.246778 -0.585948 1.837243 5 6 0 -1.099230 -0.473272 0.016667 6 6 0 0.335752 -0.459049 -0.505039 7 1 0 0.317197 -0.198940 -1.565894 8 1 0 0.707008 -1.481595 -0.436609 9 6 0 1.347130 0.440688 0.201505 10 1 0 1.372418 0.211690 1.270964 11 6 0 1.130314 1.926959 -0.004110 12 1 0 0.175721 2.229462 0.420196 13 1 0 1.116103 2.168007 -1.066735 14 1 0 1.925833 2.494865 0.475533 15 6 0 -1.883023 -1.610661 -0.618828 16 1 0 -1.509574 -2.564267 -0.247326 17 1 0 -1.776063 -1.595230 -1.703098 18 1 0 -2.938191 -1.526774 -0.365585 19 8 0 -1.680924 0.794778 -0.482866 20 8 0 -2.904167 0.985778 -0.097738 21 8 0 2.650540 0.193195 -0.325048 22 8 0 3.039678 -1.128725 0.038114 23 1 0 3.721022 -0.947645 0.692549 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2204295 0.7680646 0.6641411 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 599.6189267468 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 = 599.6029721210 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.67D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p022.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000479 -0.000640 0.000869 Ang= -0.14 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) = -537.184960265 A.U. after 15 cycles NFock= 15 Conv=0.43D-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 -0.000013148 -0.000010672 0.000022105 2 6 -0.000037144 0.000093309 -0.000145335 3 1 -0.000013429 -0.000043139 -0.000034769 4 1 -0.000047454 -0.000005813 -0.000058647 5 6 0.000009050 -0.000143075 0.000051427 6 6 -0.000125570 -0.000112932 0.000000213 7 1 -0.000021891 0.000008913 0.000009506 8 1 0.000054802 0.000075106 0.000010361 9 6 -0.000313249 0.000160909 -0.000121136 10 1 -0.000002485 0.000030410 0.000067621 11 6 0.000014347 -0.000163138 -0.000127385 12 1 -0.000028115 0.000076049 0.000059718 13 1 -0.000036055 -0.000018024 0.000024167 14 1 0.000031532 -0.000036230 0.000031078 15 6 0.000051228 -0.000059926 0.000083888 16 1 0.000014351 -0.000019681 0.000006386 17 1 0.000032166 0.000027441 -0.000006519 18 1 0.000020832 0.000054999 0.000039166 19 8 0.000745367 0.000056737 -0.000242716 20 8 -0.000734461 0.000118032 0.000308411 21 8 0.000115815 0.000126255 -0.000010708 22 8 0.000088558 -0.000160739 -0.000063540 23 1 0.000194951 -0.000054791 0.000096705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000745367 RMS 0.000157396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000802937 RMS 0.000119061 Search for a local minimum. Step number 5 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.53D-05 DEPred=-3.77D-05 R= 9.36D-01 TightC=F SS= 1.41D+00 RLast= 7.40D-02 DXNew= 1.2794D+00 2.2186D-01 Trust test= 9.36D-01 RLast= 7.40D-02 DXMaxT set to 7.61D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00250 0.00307 0.00358 0.00380 0.00400 Eigenvalues --- 0.00499 0.00519 0.01163 0.03164 0.03893 Eigenvalues --- 0.04109 0.04710 0.05013 0.05555 0.05606 Eigenvalues --- 0.05641 0.05697 0.05738 0.05752 0.06493 Eigenvalues --- 0.07118 0.07903 0.09131 0.12812 0.15126 Eigenvalues --- 0.15907 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16072 0.16135 0.16668 Eigenvalues --- 0.16719 0.17203 0.20740 0.24172 0.24534 Eigenvalues --- 0.26440 0.28702 0.29294 0.29611 0.30123 Eigenvalues --- 0.30839 0.33203 0.33865 0.33968 0.34153 Eigenvalues --- 0.34175 0.34186 0.34192 0.34228 0.34309 Eigenvalues --- 0.34364 0.34442 0.34649 0.35218 0.37585 Eigenvalues --- 0.40997 0.51666 0.58462 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.04446089D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.86500 0.08741 0.04759 Iteration 1 RMS(Cart)= 0.00602059 RMS(Int)= 0.00002970 Iteration 2 RMS(Cart)= 0.00002934 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05791 0.00000 -0.00019 0.00033 0.00014 2.05805 R2 2.05961 0.00002 -0.00016 0.00033 0.00018 2.05979 R3 2.05490 0.00003 -0.00014 0.00031 0.00018 2.05508 R4 2.87166 -0.00021 -0.00028 -0.00024 -0.00052 2.87114 R5 2.88550 -0.00002 -0.00008 -0.00003 -0.00011 2.88539 R6 2.87328 -0.00012 -0.00027 -0.00008 -0.00034 2.87293 R7 2.80027 0.00013 0.00000 0.00046 0.00046 2.80073 R8 2.06440 -0.00001 -0.00018 0.00031 0.00014 2.06454 R9 2.05981 -0.00005 -0.00014 0.00014 -0.00001 2.05981 R10 2.88554 0.00000 -0.00017 0.00038 0.00021 2.88576 R11 2.06735 0.00006 -0.00030 0.00068 0.00038 2.06773 R12 2.86484 -0.00013 -0.00017 -0.00013 -0.00029 2.86455 R13 2.69734 0.00037 -0.00003 0.00088 0.00085 2.69819 R14 2.05520 0.00007 -0.00015 0.00038 0.00023 2.05542 R15 2.05926 -0.00003 -0.00014 0.00017 0.00004 2.05930 R16 2.05748 0.00002 -0.00017 0.00036 0.00020 2.05768 R17 2.05871 0.00002 -0.00015 0.00035 0.00020 2.05891 R18 2.05913 0.00001 -0.00016 0.00031 0.00015 2.05928 R19 2.05672 -0.00001 -0.00018 0.00033 0.00015 2.05687 R20 2.45019 0.00080 -0.00029 0.00186 0.00157 2.45176 R21 2.69297 0.00028 0.00015 0.00074 0.00089 2.69386 R22 1.81778 0.00020 -0.00037 0.00102 0.00065 1.81844 A1 1.89389 0.00002 0.00006 0.00023 0.00029 1.89418 A2 1.89087 0.00002 -0.00002 0.00024 0.00022 1.89108 A3 1.94474 0.00008 0.00006 0.00040 0.00046 1.94520 A4 1.89867 0.00004 0.00008 -0.00014 -0.00006 1.89861 A5 1.90785 -0.00005 -0.00001 -0.00031 -0.00031 1.90754 A6 1.92696 -0.00011 -0.00016 -0.00042 -0.00059 1.92638 A7 1.99051 0.00017 0.00009 0.00061 0.00069 1.99120 A8 1.94905 -0.00012 -0.00003 -0.00073 -0.00076 1.94829 A9 1.89762 -0.00007 -0.00027 0.00010 -0.00017 1.89744 A10 1.92689 -0.00004 -0.00023 0.00036 0.00013 1.92702 A11 1.81910 -0.00006 0.00028 -0.00034 -0.00007 1.81903 A12 1.87221 0.00013 0.00019 0.00001 0.00020 1.87241 A13 1.89446 -0.00003 -0.00013 -0.00006 -0.00019 1.89428 A14 1.86492 0.00007 -0.00014 0.00076 0.00063 1.86555 A15 2.05992 -0.00002 0.00030 -0.00046 -0.00016 2.05976 A16 1.86514 0.00000 0.00003 0.00006 0.00009 1.86523 A17 1.89683 -0.00001 0.00005 -0.00037 -0.00032 1.89652 A18 1.87352 -0.00002 -0.00015 0.00014 -0.00001 1.87351 A19 1.92230 0.00003 0.00019 0.00020 0.00040 1.92269 A20 2.00445 -0.00008 -0.00024 0.00047 0.00023 2.00468 A21 1.90918 0.00017 0.00024 0.00024 0.00049 1.90967 A22 1.91889 0.00001 -0.00010 -0.00012 -0.00022 1.91868 A23 1.87887 -0.00003 -0.00028 0.00042 0.00013 1.87900 A24 1.82405 -0.00010 0.00018 -0.00127 -0.00109 1.82296 A25 1.92336 0.00009 -0.00004 0.00059 0.00055 1.92391 A26 1.92942 0.00000 -0.00023 0.00047 0.00024 1.92966 A27 1.92530 -0.00009 0.00004 -0.00076 -0.00071 1.92459 A28 1.88333 -0.00002 0.00013 -0.00015 -0.00001 1.88332 A29 1.90114 -0.00002 0.00009 -0.00036 -0.00027 1.90087 A30 1.90047 0.00004 0.00001 0.00021 0.00021 1.90068 A31 1.91299 0.00002 -0.00011 0.00030 0.00019 1.91318 A32 1.93339 -0.00004 -0.00003 -0.00017 -0.00020 1.93319 A33 1.92289 -0.00009 0.00008 -0.00078 -0.00070 1.92218 A34 1.89449 0.00002 0.00000 0.00020 0.00020 1.89470 A35 1.89701 0.00004 0.00001 0.00025 0.00026 1.89727 A36 1.90245 0.00006 0.00004 0.00023 0.00027 1.90272 A37 1.97825 -0.00005 0.00036 -0.00115 -0.00079 1.97746 A38 1.89250 0.00051 0.00016 0.00108 0.00124 1.89374 A39 1.76417 0.00015 0.00007 0.00023 0.00030 1.76447 D1 1.11910 0.00000 0.00128 -0.00354 -0.00225 1.11685 D2 -2.96457 -0.00001 0.00102 -0.00317 -0.00215 -2.96672 D3 -0.90220 0.00002 0.00107 -0.00353 -0.00246 -0.90467 D4 -0.97404 -0.00003 0.00118 -0.00388 -0.00270 -0.97674 D5 1.22548 -0.00005 0.00092 -0.00351 -0.00259 1.22288 D6 -2.99534 -0.00001 0.00096 -0.00387 -0.00291 -2.99825 D7 -3.06204 0.00001 0.00119 -0.00326 -0.00207 -3.06411 D8 -0.86253 -0.00001 0.00092 -0.00289 -0.00197 -0.86449 D9 1.19984 0.00003 0.00097 -0.00325 -0.00228 1.19756 D10 -2.90296 -0.00001 -0.00115 -0.00379 -0.00495 -2.90790 D11 1.37450 -0.00004 -0.00106 -0.00422 -0.00528 1.36922 D12 -0.73625 -0.00006 -0.00096 -0.00471 -0.00567 -0.74192 D13 1.16914 0.00005 -0.00099 -0.00358 -0.00458 1.16456 D14 -0.83659 0.00002 -0.00090 -0.00401 -0.00491 -0.84151 D15 -2.94735 0.00001 -0.00080 -0.00450 -0.00530 -2.95264 D16 -0.83628 -0.00005 -0.00126 -0.00358 -0.00483 -0.84111 D17 -2.84201 -0.00008 -0.00116 -0.00400 -0.00517 -2.84718 D18 1.33042 -0.00009 -0.00106 -0.00449 -0.00555 1.32487 D19 -1.02737 -0.00006 -0.00095 0.00138 0.00042 -1.02695 D20 -3.11746 -0.00006 -0.00087 0.00104 0.00017 -3.11729 D21 1.05929 -0.00005 -0.00096 0.00139 0.00043 1.05972 D22 1.20664 0.00004 -0.00104 0.00190 0.00085 1.20749 D23 -0.88345 0.00003 -0.00096 0.00156 0.00060 -0.88285 D24 -2.98989 0.00004 -0.00105 0.00191 0.00086 -2.98903 D25 -3.10488 0.00002 -0.00073 0.00167 0.00094 -3.10393 D26 1.08822 0.00002 -0.00065 0.00134 0.00069 1.08891 D27 -1.01822 0.00003 -0.00074 0.00168 0.00095 -1.01727 D28 -0.97473 0.00013 0.00103 0.00693 0.00795 -0.96678 D29 -3.10393 0.00000 0.00091 0.00636 0.00727 -3.09667 D30 1.13559 0.00001 0.00095 0.00611 0.00706 1.14265 D31 0.95899 0.00001 -0.00057 -0.00052 -0.00109 0.95790 D32 -1.21856 0.00003 -0.00041 -0.00089 -0.00130 -1.21985 D33 3.02071 0.00010 -0.00066 0.00026 -0.00040 3.02031 D34 3.12452 -0.00005 -0.00047 -0.00128 -0.00175 3.12277 D35 0.94697 -0.00002 -0.00030 -0.00165 -0.00195 0.94501 D36 -1.09695 0.00004 -0.00055 -0.00051 -0.00106 -1.09800 D37 -1.14733 -0.00006 -0.00048 -0.00132 -0.00180 -1.14913 D38 2.95831 -0.00003 -0.00032 -0.00169 -0.00201 2.95630 D39 0.91440 0.00003 -0.00056 -0.00055 -0.00111 0.91328 D40 1.10559 0.00000 -0.00098 0.00605 0.00507 1.11067 D41 -0.97477 -0.00003 -0.00097 0.00556 0.00459 -0.97018 D42 -3.07772 -0.00002 -0.00086 0.00549 0.00463 -3.07309 D43 -1.07374 0.00001 -0.00097 0.00551 0.00454 -1.06919 D44 3.12908 -0.00001 -0.00097 0.00503 0.00406 3.13314 D45 1.02613 -0.00001 -0.00085 0.00496 0.00410 1.03023 D46 -3.08583 0.00009 -0.00069 0.00575 0.00506 -3.08077 D47 1.11699 0.00006 -0.00069 0.00526 0.00458 1.12157 D48 -0.98596 0.00007 -0.00057 0.00519 0.00462 -0.98134 D49 -1.16560 -0.00010 -0.00100 -0.00096 -0.00195 -1.16755 D50 0.92305 0.00002 -0.00079 -0.00033 -0.00112 0.92193 D51 2.96298 -0.00003 -0.00095 -0.00090 -0.00184 2.96114 D52 -1.90163 -0.00011 -0.00389 -0.01441 -0.01830 -1.91993 Item Value Threshold Converged? Maximum Force 0.000803 0.000450 NO RMS Force 0.000119 0.000300 YES Maximum Displacement 0.027538 0.001800 NO RMS Displacement 0.006013 0.001200 NO Predicted change in Energy=-4.908879D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.785757 0.276537 1.961365 2 6 0 -1.206446 -0.591164 1.455203 3 1 0 -0.664068 -1.478799 1.780805 4 1 0 -2.248138 -0.688891 1.751827 5 6 0 -1.096347 -0.461246 -0.054565 6 6 0 0.339039 -0.426145 -0.573992 7 1 0 0.323626 -0.095161 -1.615042 8 1 0 0.700907 -1.454327 -0.574286 9 6 0 1.358355 0.414997 0.191146 10 1 0 1.380057 0.116123 1.243506 11 6 0 1.157154 1.913585 0.083592 12 1 0 0.207358 2.198615 0.530467 13 1 0 1.142479 2.223783 -0.960955 14 1 0 1.960600 2.439867 0.596577 15 6 0 -1.892619 -1.541127 -0.769474 16 1 0 -1.531071 -2.523255 -0.466527 17 1 0 -1.784135 -1.449717 -1.849922 18 1 0 -2.946972 -1.462274 -0.510938 19 8 0 -1.663093 0.846196 -0.461959 20 8 0 -2.882194 1.025958 -0.056047 21 8 0 2.660572 0.190669 -0.349761 22 8 0 3.039588 -1.155439 -0.073220 23 1 0 3.733993 -1.021967 0.579435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089074 0.000000 3 H 1.768789 1.089994 0.000000 4 H 1.764799 1.087502 1.770331 0.000000 5 C 2.169046 1.519342 2.142630 2.154413 0.000000 6 C 2.861287 2.556049 2.767557 3.488833 1.526883 7 H 3.762921 3.466056 3.797601 4.278118 2.141362 8 H 3.411097 2.915797 2.722170 3.833218 2.118122 9 C 2.783893 3.031238 3.194319 4.081799 2.617964 10 H 2.287314 2.689808 2.647813 3.751032 2.854981 11 C 3.159250 3.706978 4.207808 4.599120 3.276763 12 H 2.593864 3.261418 3.980716 3.982320 3.019399 13 H 4.006222 4.390808 4.948735 5.228685 3.611546 14 H 3.753015 4.467053 4.862841 5.370028 4.264430 15 C 3.462155 2.514448 2.831456 2.685081 1.520292 16 H 3.780077 2.744341 2.625469 2.966509 2.147226 17 H 4.301467 3.463335 3.799681 3.710358 2.161813 18 H 3.715722 2.766581 3.234812 2.491304 2.152939 19 O 2.639456 2.439271 3.381367 2.756741 1.482085 20 O 3.004435 2.776165 3.816794 2.571214 2.324011 21 O 4.150405 4.338547 4.287152 5.411630 3.824471 22 O 4.563262 4.547889 4.154400 5.613245 4.193830 23 H 4.901427 5.035921 4.582022 6.105026 4.903932 6 7 8 9 10 6 C 0.000000 7 H 1.092508 0.000000 8 H 1.090003 1.752954 0.000000 9 C 1.527076 2.143185 2.124264 0.000000 10 H 2.163578 3.054830 2.496383 1.094193 0.000000 11 C 2.564384 2.759563 3.461762 1.515854 2.150804 12 H 2.850708 3.142951 3.848124 2.149703 2.494077 13 H 2.795957 2.544770 3.724647 2.155376 3.059138 14 H 3.494812 3.741298 4.257052 2.151086 2.480995 15 C 2.502338 2.778047 2.602308 3.913827 4.184372 16 H 2.811891 3.264143 2.477084 4.173086 4.285463 17 H 2.680218 2.516475 2.793332 4.185494 4.693960 18 H 3.446071 3.712796 3.648437 4.748990 4.928751 19 O 2.374855 2.482500 3.300533 3.121157 3.564040 20 O 3.571164 3.736931 4.388508 4.291460 4.547903 21 O 2.412520 2.672818 2.568407 1.427822 2.045429 22 O 2.841761 3.298160 2.410359 2.315752 2.470766 23 H 3.634709 4.159965 3.273778 2.803443 2.697639 11 12 13 14 15 11 C 0.000000 12 H 1.087682 0.000000 13 H 1.089733 1.760519 0.000000 14 H 1.088876 1.770996 1.772546 0.000000 15 C 4.686563 4.481676 4.839735 5.706286 0.000000 16 H 5.216775 5.129541 5.470531 6.160725 1.089527 17 H 4.868414 4.789846 4.780161 5.927669 1.089722 18 H 5.347311 4.943322 5.523870 6.366910 1.088448 19 O 3.064431 2.512476 3.165119 4.097735 2.417966 20 O 4.138081 3.356257 4.295537 5.087014 2.842210 21 O 2.327338 3.290123 2.609927 2.538584 4.889461 22 O 3.603756 4.431213 3.975706 3.813013 4.996017 23 H 3.937439 4.776160 4.429858 3.889668 5.809289 16 17 18 19 20 16 H 0.000000 17 H 1.769268 0.000000 18 H 1.769866 1.773478 0.000000 19 O 3.372040 2.685574 2.641927 0.000000 20 O 3.819809 3.248490 2.530300 1.297416 0.000000 21 O 4.994887 4.969585 5.848311 4.374515 5.613042 22 O 4.787123 5.148939 6.010378 5.125707 6.310808 23 H 5.573940 6.044376 6.783662 5.805435 6.954982 21 22 23 21 O 0.000000 22 O 1.425529 0.000000 23 H 1.867117 0.962274 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.798850 0.400185 1.976019 2 6 0 -1.210330 -0.503825 1.529328 3 1 0 -0.659408 -1.362013 1.914145 4 1 0 -2.251282 -0.591826 1.831545 5 6 0 -1.100059 -0.474788 0.014271 6 6 0 0.335412 -0.460314 -0.505906 7 1 0 0.317704 -0.200371 -1.566892 8 1 0 0.707561 -1.482489 -0.436832 9 6 0 1.345500 0.440664 0.201144 10 1 0 1.369164 0.213581 1.271253 11 6 0 1.129405 1.926504 -0.007171 12 1 0 0.176364 2.231417 0.419202 13 1 0 1.112647 2.165482 -1.070245 14 1 0 1.927035 2.494198 0.469442 15 6 0 -1.884773 -1.608324 -0.626515 16 1 0 -1.513703 -2.564131 -0.257992 17 1 0 -1.776152 -1.588807 -1.710634 18 1 0 -2.940115 -1.522848 -0.374197 19 8 0 -1.679473 0.796477 -0.480438 20 8 0 -2.900711 0.990897 -0.087926 21 8 0 2.650429 0.193525 -0.323030 22 8 0 3.042639 -1.127019 0.043671 23 1 0 3.735032 -0.942913 0.686064 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2196411 0.7679633 0.6638799 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 599.5336006403 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 = 599.5176594909 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.67D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p022.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001061 0.000128 0.000080 Ang= -0.12 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) = -537.184963881 A.U. after 15 cycles NFock= 15 Conv=0.31D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000040993 -0.000052561 -0.000005841 2 6 0.000027862 0.000019353 0.000016090 3 1 -0.000007742 0.000036679 -0.000028428 4 1 0.000054768 0.000006226 -0.000031500 5 6 0.000060166 0.000017912 0.000081273 6 6 0.000025443 -0.000002133 -0.000014816 7 1 -0.000007698 -0.000023225 0.000037591 8 1 0.000006451 0.000022938 0.000015767 9 6 0.000000779 -0.000063084 0.000081683 10 1 0.000029272 0.000008694 -0.000107687 11 6 -0.000033563 0.000006650 -0.000056410 12 1 0.000032969 0.000003176 0.000018968 13 1 -0.000011613 -0.000006551 0.000044468 14 1 -0.000025590 -0.000039555 -0.000012429 15 6 -0.000003974 -0.000034579 -0.000046422 16 1 -0.000016809 0.000048220 -0.000019399 17 1 -0.000015241 -0.000013594 0.000040820 18 1 0.000038955 -0.000000819 0.000000523 19 8 -0.000016323 -0.000053948 0.000038403 20 8 -0.000035103 0.000066849 -0.000055608 21 8 0.000074587 0.000065609 0.000021217 22 8 0.000047661 -0.000056954 0.000111896 23 1 -0.000184264 0.000044698 -0.000130159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000184264 RMS 0.000048833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000260862 RMS 0.000047863 Search for a local minimum. Step number 6 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.62D-06 DEPred=-4.91D-06 R= 7.37D-01 TightC=F SS= 1.41D+00 RLast= 3.21D-02 DXNew= 1.2794D+00 9.6157D-02 Trust test= 7.37D-01 RLast= 3.21D-02 DXMaxT set to 7.61D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00244 0.00299 0.00348 0.00371 0.00409 Eigenvalues --- 0.00498 0.00584 0.01193 0.03150 0.03886 Eigenvalues --- 0.04113 0.04709 0.05068 0.05551 0.05591 Eigenvalues --- 0.05634 0.05671 0.05735 0.05747 0.06512 Eigenvalues --- 0.07105 0.07925 0.09116 0.12786 0.15270 Eigenvalues --- 0.15371 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16012 0.16073 0.16119 0.16666 Eigenvalues --- 0.16691 0.17458 0.20805 0.24166 0.25702 Eigenvalues --- 0.27308 0.28774 0.29295 0.29608 0.30096 Eigenvalues --- 0.31085 0.33293 0.33968 0.34143 0.34165 Eigenvalues --- 0.34175 0.34189 0.34216 0.34234 0.34336 Eigenvalues --- 0.34391 0.34462 0.34648 0.35929 0.37312 Eigenvalues --- 0.41519 0.53675 0.55957 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-5.14496822D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80519 0.20046 0.00123 -0.00688 Iteration 1 RMS(Cart)= 0.00281843 RMS(Int)= 0.00000435 Iteration 2 RMS(Cart)= 0.00000515 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 2.05805 -0.00006 -0.00001 -0.00009 -0.00010 2.05795 R2 2.05979 -0.00004 -0.00002 -0.00003 -0.00005 2.05974 R3 2.05508 -0.00006 -0.00002 -0.00008 -0.00010 2.05498 R4 2.87114 -0.00005 0.00013 -0.00032 -0.00019 2.87095 R5 2.88539 -0.00005 0.00003 -0.00014 -0.00011 2.88528 R6 2.87293 0.00001 0.00010 -0.00008 0.00002 2.87295 R7 2.80073 0.00003 -0.00010 0.00024 0.00014 2.80087 R8 2.06454 -0.00004 -0.00001 -0.00005 -0.00006 2.06448 R9 2.05981 -0.00002 0.00001 -0.00005 -0.00004 2.05977 R10 2.88576 -0.00008 -0.00004 -0.00012 -0.00016 2.88560 R11 2.06773 -0.00011 -0.00005 -0.00009 -0.00014 2.06758 R12 2.86455 -0.00003 0.00007 -0.00018 -0.00011 2.86444 R13 2.69819 -0.00007 -0.00017 0.00019 0.00002 2.69821 R14 2.05542 -0.00002 -0.00003 0.00004 0.00001 2.05543 R15 2.05930 -0.00004 0.00000 -0.00009 -0.00009 2.05921 R16 2.05768 -0.00004 -0.00003 -0.00003 -0.00005 2.05762 R17 2.05891 -0.00005 -0.00003 -0.00005 -0.00008 2.05883 R18 2.05928 -0.00004 -0.00002 -0.00004 -0.00006 2.05922 R19 2.05687 -0.00004 -0.00002 -0.00003 -0.00005 2.05682 R20 2.45176 0.00003 -0.00031 0.00061 0.00030 2.45206 R21 2.69386 -0.00003 -0.00022 0.00020 -0.00002 2.69384 R22 1.81844 -0.00022 -0.00010 -0.00007 -0.00018 1.81826 A1 1.89418 0.00000 -0.00006 0.00013 0.00007 1.89424 A2 1.89108 -0.00001 -0.00004 0.00004 0.00000 1.89108 A3 1.94520 0.00005 -0.00010 0.00044 0.00035 1.94554 A4 1.89861 0.00002 0.00000 0.00002 0.00003 1.89864 A5 1.90754 -0.00003 0.00006 -0.00027 -0.00021 1.90733 A6 1.92638 -0.00003 0.00013 -0.00036 -0.00023 1.92615 A7 1.99120 0.00000 -0.00014 0.00030 0.00017 1.99137 A8 1.94829 0.00000 0.00016 -0.00030 -0.00014 1.94814 A9 1.89744 0.00003 0.00004 0.00027 0.00031 1.89775 A10 1.92702 -0.00001 0.00000 -0.00014 -0.00014 1.92688 A11 1.81903 -0.00001 -0.00003 -0.00012 -0.00015 1.81888 A12 1.87241 -0.00001 -0.00003 0.00000 -0.00004 1.87238 A13 1.89428 -0.00002 0.00003 -0.00022 -0.00019 1.89408 A14 1.86555 0.00002 -0.00008 0.00040 0.00031 1.86586 A15 2.05976 0.00001 -0.00001 0.00000 -0.00001 2.05975 A16 1.86523 0.00000 -0.00002 0.00004 0.00002 1.86526 A17 1.89652 0.00002 0.00004 -0.00005 -0.00001 1.89650 A18 1.87351 -0.00002 0.00004 -0.00015 -0.00011 1.87340 A19 1.92269 0.00001 -0.00010 0.00010 0.00000 1.92269 A20 2.00468 0.00000 -0.00005 0.00020 0.00015 2.00483 A21 1.90967 -0.00004 -0.00010 0.00006 -0.00004 1.90963 A22 1.91868 0.00000 0.00004 -0.00002 0.00003 1.91871 A23 1.87900 -0.00002 0.00001 -0.00027 -0.00027 1.87873 A24 1.82296 0.00005 0.00022 -0.00011 0.00011 1.82307 A25 1.92391 0.00001 -0.00011 0.00027 0.00016 1.92407 A26 1.92966 0.00002 -0.00003 0.00027 0.00024 1.92990 A27 1.92459 -0.00004 0.00014 -0.00051 -0.00037 1.92422 A28 1.88332 0.00000 -0.00001 0.00007 0.00005 1.88337 A29 1.90087 0.00000 0.00004 -0.00025 -0.00020 1.90067 A30 1.90068 0.00001 -0.00004 0.00015 0.00011 1.90079 A31 1.91318 0.00000 -0.00003 0.00007 0.00004 1.91323 A32 1.93319 0.00002 0.00004 0.00006 0.00010 1.93330 A33 1.92218 -0.00001 0.00014 -0.00035 -0.00021 1.92197 A34 1.89470 -0.00001 -0.00004 0.00005 0.00000 1.89470 A35 1.89727 0.00000 -0.00005 0.00007 0.00002 1.89729 A36 1.90272 0.00000 -0.00006 0.00010 0.00004 1.90276 A37 1.97746 0.00021 0.00014 0.00043 0.00057 1.97803 A38 1.89374 -0.00026 -0.00023 -0.00023 -0.00046 1.89328 A39 1.76447 -0.00014 -0.00004 -0.00044 -0.00048 1.76399 D1 1.11685 0.00001 0.00036 0.00040 0.00075 1.11760 D2 -2.96672 0.00000 0.00037 0.00021 0.00058 -2.96615 D3 -0.90467 0.00001 0.00045 0.00019 0.00064 -0.90403 D4 -0.97674 0.00000 0.00045 0.00014 0.00059 -0.97615 D5 1.22288 0.00000 0.00046 -0.00005 0.00041 1.22329 D6 -2.99825 0.00000 0.00054 -0.00007 0.00047 -2.99778 D7 -3.06411 0.00001 0.00033 0.00050 0.00082 -3.06329 D8 -0.86449 0.00000 0.00034 0.00031 0.00065 -0.86385 D9 1.19756 0.00001 0.00042 0.00029 0.00071 1.19827 D10 -2.90790 -0.00001 0.00099 -0.00128 -0.00029 -2.90819 D11 1.36922 -0.00001 0.00104 -0.00142 -0.00038 1.36884 D12 -0.74192 0.00000 0.00106 -0.00155 -0.00048 -0.74240 D13 1.16456 -0.00001 0.00089 -0.00100 -0.00011 1.16445 D14 -0.84151 -0.00001 0.00094 -0.00115 -0.00020 -0.84171 D15 -2.95264 0.00000 0.00097 -0.00127 -0.00030 -2.95295 D16 -0.84111 0.00002 0.00095 -0.00087 0.00007 -0.84104 D17 -2.84718 0.00001 0.00100 -0.00102 -0.00002 -2.84720 D18 1.32487 0.00003 0.00102 -0.00114 -0.00012 1.32475 D19 -1.02695 0.00001 0.00000 -0.00025 -0.00024 -1.02719 D20 -3.11729 0.00001 0.00005 -0.00039 -0.00034 -3.11763 D21 1.05972 0.00000 0.00000 -0.00033 -0.00033 1.05939 D22 1.20749 0.00001 -0.00007 -0.00018 -0.00025 1.20724 D23 -0.88285 0.00000 -0.00002 -0.00033 -0.00035 -0.88319 D24 -2.98903 0.00000 -0.00006 -0.00027 -0.00033 -2.98936 D25 -3.10393 -0.00002 -0.00012 -0.00040 -0.00051 -3.10445 D26 1.08891 -0.00002 -0.00007 -0.00054 -0.00061 1.08830 D27 -1.01727 -0.00002 -0.00011 -0.00048 -0.00059 -1.01786 D28 -0.96678 -0.00002 -0.00143 -0.00238 -0.00380 -0.97058 D29 -3.09667 -0.00003 -0.00127 -0.00280 -0.00407 -3.10074 D30 1.14265 -0.00001 -0.00124 -0.00259 -0.00382 1.13883 D31 0.95790 0.00003 0.00050 0.00325 0.00375 0.96165 D32 -1.21985 0.00003 0.00057 0.00303 0.00360 -1.21625 D33 3.02031 -0.00001 0.00039 0.00301 0.00340 3.02371 D34 3.12277 0.00002 0.00057 0.00290 0.00347 3.12624 D35 0.94501 0.00002 0.00064 0.00268 0.00332 0.94833 D36 -1.09800 -0.00002 0.00046 0.00266 0.00311 -1.09489 D37 -1.14913 0.00002 0.00059 0.00284 0.00343 -1.14570 D38 2.95630 0.00002 0.00065 0.00263 0.00328 2.95958 D39 0.91328 -0.00002 0.00048 0.00260 0.00308 0.91636 D40 1.11067 0.00003 -0.00096 0.00391 0.00294 1.11361 D41 -0.97018 0.00001 -0.00086 0.00348 0.00262 -0.96757 D42 -3.07309 0.00001 -0.00088 0.00344 0.00256 -3.07053 D43 -1.06919 0.00002 -0.00082 0.00363 0.00281 -1.06638 D44 3.13314 0.00000 -0.00072 0.00321 0.00249 3.13563 D45 1.03023 0.00000 -0.00074 0.00317 0.00243 1.03266 D46 -3.08077 0.00002 -0.00096 0.00401 0.00305 -3.07772 D47 1.12157 0.00000 -0.00086 0.00359 0.00273 1.12430 D48 -0.98134 0.00000 -0.00088 0.00355 0.00267 -0.97867 D49 -1.16755 0.00004 0.00045 0.00127 0.00171 -1.16584 D50 0.92193 0.00001 0.00027 0.00125 0.00153 0.92346 D51 2.96114 0.00003 0.00043 0.00106 0.00149 2.96263 D52 -1.91993 0.00005 0.00409 0.00095 0.00504 -1.91489 Item Value Threshold Converged? Maximum Force 0.000261 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.013378 0.001800 NO RMS Displacement 0.002819 0.001200 NO Predicted change in Energy=-9.064010D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.786796 0.278445 1.961272 2 6 0 -1.206933 -0.589541 1.455257 3 1 0 -0.664811 -1.476956 1.781789 4 1 0 -2.248844 -0.687155 1.750952 5 6 0 -1.095762 -0.460944 -0.054446 6 6 0 0.339850 -0.427195 -0.573173 7 1 0 0.324928 -0.097334 -1.614554 8 1 0 0.701483 -1.455436 -0.572193 9 6 0 1.359119 0.414393 0.191372 10 1 0 1.382873 0.114274 1.243256 11 6 0 1.155956 1.912808 0.085945 12 1 0 0.207871 2.196687 0.537181 13 1 0 1.136680 2.224135 -0.958143 14 1 0 1.961054 2.439107 0.596254 15 6 0 -1.892140 -1.541125 -0.768800 16 1 0 -1.531126 -2.523120 -0.464938 17 1 0 -1.783324 -1.450674 -1.849265 18 1 0 -2.946487 -1.461544 -0.510573 19 8 0 -1.661456 0.846435 -0.463759 20 8 0 -2.882475 1.026174 -0.063126 21 8 0 2.660861 0.192164 -0.351570 22 8 0 3.040353 -1.154525 -0.078585 23 1 0 3.732014 -1.022253 0.577083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089021 0.000000 3 H 1.768765 1.089965 0.000000 4 H 1.764711 1.087448 1.770281 0.000000 5 C 2.169165 1.519243 2.142371 2.154119 0.000000 6 C 2.861935 2.556056 2.767163 3.488621 1.526827 7 H 3.763465 3.465920 3.797115 4.277712 2.141147 8 H 3.411710 2.915884 2.721847 3.832974 2.118294 9 C 2.784956 3.031486 3.194200 4.082045 2.617839 10 H 2.291279 2.692098 2.648592 3.753586 2.856315 11 C 3.156307 3.704053 4.204947 4.596163 3.274850 12 H 2.587866 3.256931 3.975711 3.978094 3.018689 13 H 4.001056 4.385635 4.944762 5.222699 3.606954 14 H 3.752654 4.466177 4.861709 5.369366 4.263547 15 C 3.462069 2.514250 2.831247 2.684335 1.520300 16 H 3.780118 2.744263 2.625403 2.965814 2.147234 17 H 4.301525 3.463184 3.799515 3.709613 2.161870 18 H 3.715084 2.766031 3.234379 2.490157 2.152774 19 O 2.639777 2.439516 3.381410 2.757149 1.482157 20 O 3.008182 2.779112 3.819346 2.574464 2.324638 21 O 4.152472 4.339990 4.289204 5.412855 3.824532 22 O 4.567438 4.550968 4.158508 5.616159 4.193934 23 H 4.901779 5.035039 4.581499 6.104172 4.901154 6 7 8 9 10 6 C 0.000000 7 H 1.092476 0.000000 8 H 1.089982 1.752926 0.000000 9 C 1.526993 2.143078 2.124094 0.000000 10 H 2.163446 3.054685 2.494822 1.094119 0.000000 11 C 2.564387 2.760974 3.461902 1.515797 2.150717 12 H 2.852203 3.147411 3.848684 2.149774 2.493114 13 H 2.795119 2.545396 3.725265 2.155465 3.059131 14 H 3.494503 3.741405 4.256672 2.150750 2.481482 15 C 2.502177 2.777629 2.602475 3.913651 4.185024 16 H 2.811613 3.263585 2.477094 4.172917 4.285460 17 H 2.680259 2.516216 2.793779 4.185405 4.694417 18 H 3.445840 3.712411 3.648496 4.748695 4.929754 19 O 2.374728 2.482086 3.300584 3.120854 3.566216 20 O 3.571528 3.735857 4.388883 4.293036 4.553173 21 O 2.412427 2.671239 2.569518 1.427832 2.045187 22 O 2.840130 3.293992 2.409254 2.315367 2.470699 23 H 3.630972 4.155355 3.269954 2.800599 2.693314 11 12 13 14 15 11 C 0.000000 12 H 1.087688 0.000000 13 H 1.089686 1.760520 0.000000 14 H 1.088848 1.770850 1.772556 0.000000 15 C 4.685204 4.481838 4.835989 5.705500 0.000000 16 H 5.215490 5.128833 5.467803 6.159963 1.089484 17 H 4.867999 4.791995 4.777525 5.927169 1.089691 18 H 5.345290 4.942713 5.518769 6.365855 1.088422 19 O 3.062211 2.513850 3.157854 4.096683 2.417997 20 O 4.137301 3.358676 4.288330 5.088314 2.840734 21 O 2.327397 3.290160 2.611506 2.537095 4.889600 22 O 3.603686 4.430885 3.976548 3.812411 4.995532 23 H 3.935972 4.773128 4.430768 3.888146 5.806181 16 17 18 19 20 16 H 0.000000 17 H 1.769210 0.000000 18 H 1.769823 1.773460 0.000000 19 O 3.372075 2.685365 2.642019 0.000000 20 O 3.819042 3.245489 2.528448 1.297574 0.000000 21 O 4.995835 4.969184 5.848280 4.372995 5.613140 22 O 4.787561 5.146928 6.010252 5.124374 6.311543 23 H 5.571270 6.040667 6.780733 5.802143 6.953947 21 22 23 21 O 0.000000 22 O 1.425519 0.000000 23 H 1.866701 0.962181 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.800150 0.403057 1.976716 2 6 0 -1.211009 -0.501529 1.530750 3 1 0 -0.660258 -1.359155 1.916983 4 1 0 -2.252162 -0.589392 1.832118 5 6 0 -1.099701 -0.474704 0.015828 6 6 0 0.335992 -0.461717 -0.503611 7 1 0 0.318732 -0.203557 -1.565006 8 1 0 0.707998 -1.483792 -0.432653 9 6 0 1.345972 0.440182 0.202240 10 1 0 1.371752 0.212498 1.272096 11 6 0 1.127775 1.925830 -0.004835 12 1 0 0.176439 2.230081 0.425811 13 1 0 1.106352 2.165272 -1.067673 14 1 0 1.927026 2.493735 0.468739 15 6 0 -1.884437 -1.608961 -0.623674 16 1 0 -1.513808 -2.564320 -0.253678 17 1 0 -1.775509 -1.591044 -1.707759 18 1 0 -2.939781 -1.522719 -0.371734 19 8 0 -1.678188 0.796028 -0.481545 20 8 0 -2.901343 0.990177 -0.094380 21 8 0 2.650412 0.194792 -0.323995 22 8 0 3.043234 -1.126310 0.039986 23 1 0 3.732896 -0.942774 0.685333 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2202318 0.7679444 0.6639528 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 599.5559010016 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 = 599.5399535858 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.66D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p022.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000352 0.000036 -0.000085 Ang= 0.04 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) = -537.184964689 A.U. after 14 cycles NFock= 14 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 -0.000002009 -0.000022685 -0.000006909 2 6 0.000014444 0.000034357 0.000003667 3 1 -0.000011977 0.000020793 -0.000001893 4 1 0.000006013 0.000006236 0.000001466 5 6 -0.000010715 -0.000007707 -0.000029709 6 6 0.000016447 0.000028538 -0.000007912 7 1 0.000007826 -0.000006781 0.000024167 8 1 -0.000023506 0.000010871 0.000007944 9 6 -0.000018723 -0.000012378 0.000002323 10 1 -0.000014331 0.000004314 -0.000026122 11 6 -0.000018594 0.000029727 -0.000021744 12 1 0.000027491 -0.000007587 0.000000909 13 1 -0.000006885 -0.000002684 0.000028057 14 1 -0.000010075 -0.000010484 -0.000006475 15 6 -0.000018766 -0.000026747 -0.000015432 16 1 -0.000004681 0.000025365 -0.000008608 17 1 -0.000008050 -0.000004824 0.000025748 18 1 0.000024238 -0.000013911 -0.000014755 19 8 -0.000106987 0.000008768 0.000054097 20 8 0.000156941 -0.000036192 -0.000022808 21 8 -0.000002917 -0.000000362 0.000007820 22 8 0.000078654 0.000006893 0.000076690 23 1 -0.000073838 -0.000023522 -0.000070522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000156941 RMS 0.000033869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000159412 RMS 0.000023852 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= -8.07D-07 DEPred=-9.06D-07 R= 8.91D-01 Trust test= 8.91D-01 RLast= 1.60D-02 DXMaxT set to 7.61D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00211 0.00301 0.00361 0.00373 0.00417 Eigenvalues --- 0.00500 0.00614 0.01182 0.03220 0.03894 Eigenvalues --- 0.04121 0.04701 0.05017 0.05543 0.05584 Eigenvalues --- 0.05618 0.05661 0.05742 0.05759 0.06505 Eigenvalues --- 0.07444 0.07930 0.09135 0.12908 0.15352 Eigenvalues --- 0.15602 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16005 0.16041 0.16082 0.16209 0.16667 Eigenvalues --- 0.16903 0.17456 0.20842 0.24176 0.25977 Eigenvalues --- 0.27893 0.28839 0.29442 0.29589 0.30033 Eigenvalues --- 0.31064 0.33563 0.33971 0.34143 0.34167 Eigenvalues --- 0.34186 0.34189 0.34219 0.34229 0.34336 Eigenvalues --- 0.34395 0.34642 0.34828 0.35045 0.37224 Eigenvalues --- 0.41559 0.52946 0.60776 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.10435806D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85638 0.10554 0.02863 0.01145 -0.00200 Iteration 1 RMS(Cart)= 0.00099233 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05795 -0.00002 0.00000 -0.00007 -0.00007 2.05788 R2 2.05974 -0.00002 -0.00001 -0.00005 -0.00006 2.05968 R3 2.05498 -0.00001 0.00000 -0.00003 -0.00003 2.05495 R4 2.87095 -0.00001 0.00005 -0.00009 -0.00004 2.87091 R5 2.88528 -0.00004 0.00002 -0.00014 -0.00012 2.88516 R6 2.87295 0.00002 0.00001 0.00007 0.00009 2.87304 R7 2.80087 -0.00005 -0.00005 -0.00006 -0.00011 2.80076 R8 2.06448 -0.00003 0.00000 -0.00006 -0.00006 2.06442 R9 2.05977 -0.00002 0.00000 -0.00005 -0.00005 2.05972 R10 2.88560 -0.00004 0.00000 -0.00012 -0.00012 2.88548 R11 2.06758 -0.00003 0.00000 -0.00007 -0.00007 2.06751 R12 2.86444 0.00001 0.00002 0.00000 0.00002 2.86446 R13 2.69821 0.00000 -0.00004 0.00006 0.00001 2.69822 R14 2.05543 -0.00003 -0.00001 -0.00004 -0.00005 2.05538 R15 2.05921 -0.00003 0.00001 -0.00009 -0.00008 2.05913 R16 2.05762 -0.00002 -0.00001 -0.00003 -0.00004 2.05759 R17 2.05883 -0.00003 0.00000 -0.00007 -0.00007 2.05875 R18 2.05922 -0.00003 0.00000 -0.00007 -0.00007 2.05915 R19 2.05682 -0.00003 -0.00001 -0.00006 -0.00007 2.05675 R20 2.45206 -0.00016 -0.00014 0.00000 -0.00013 2.45193 R21 2.69384 0.00002 -0.00006 0.00007 0.00001 2.69385 R22 1.81826 -0.00010 -0.00002 -0.00016 -0.00018 1.81808 A1 1.89424 -0.00001 -0.00002 -0.00003 -0.00005 1.89419 A2 1.89108 0.00000 -0.00001 0.00000 -0.00001 1.89107 A3 1.94554 0.00000 -0.00007 0.00016 0.00009 1.94563 A4 1.89864 0.00000 0.00000 0.00000 0.00000 1.89864 A5 1.90733 0.00001 0.00004 -0.00007 -0.00003 1.90731 A6 1.92615 0.00000 0.00005 -0.00006 -0.00001 1.92614 A7 1.99137 -0.00001 -0.00005 -0.00007 -0.00012 1.99125 A8 1.94814 0.00002 0.00005 0.00004 0.00009 1.94824 A9 1.89775 -0.00002 -0.00006 -0.00008 -0.00014 1.89761 A10 1.92688 0.00000 0.00001 0.00004 0.00005 1.92693 A11 1.81888 0.00000 0.00001 -0.00007 -0.00006 1.81882 A12 1.87238 0.00002 0.00003 0.00014 0.00017 1.87255 A13 1.89408 0.00002 0.00001 0.00014 0.00015 1.89423 A14 1.86586 -0.00001 -0.00004 -0.00008 -0.00012 1.86574 A15 2.05975 -0.00004 0.00000 -0.00013 -0.00014 2.05961 A16 1.86526 0.00000 0.00000 0.00005 0.00005 1.86531 A17 1.89650 0.00001 0.00000 0.00009 0.00009 1.89659 A18 1.87340 0.00002 0.00004 -0.00006 -0.00002 1.87338 A19 1.92269 -0.00001 -0.00002 -0.00013 -0.00015 1.92254 A20 2.00483 0.00001 -0.00007 0.00021 0.00015 2.00497 A21 1.90963 -0.00001 0.00001 -0.00001 0.00000 1.90963 A22 1.91871 0.00000 -0.00001 -0.00005 -0.00005 1.91865 A23 1.87873 0.00000 0.00004 -0.00013 -0.00010 1.87863 A24 1.82307 0.00001 0.00006 0.00010 0.00015 1.82322 A25 1.92407 -0.00001 -0.00005 0.00007 0.00002 1.92409 A26 1.92990 0.00001 -0.00005 0.00022 0.00017 1.93008 A27 1.92422 -0.00001 0.00009 -0.00023 -0.00014 1.92408 A28 1.88337 0.00000 -0.00001 0.00002 0.00002 1.88339 A29 1.90067 0.00000 0.00004 -0.00016 -0.00012 1.90055 A30 1.90079 0.00000 -0.00002 0.00007 0.00005 1.90084 A31 1.91323 -0.00001 -0.00002 -0.00003 -0.00004 1.91318 A32 1.93330 0.00000 -0.00001 0.00005 0.00004 1.93334 A33 1.92197 0.00002 0.00007 0.00001 0.00008 1.92205 A34 1.89470 0.00000 -0.00001 -0.00002 -0.00004 1.89467 A35 1.89729 -0.00001 -0.00001 0.00000 -0.00002 1.89727 A36 1.90276 -0.00001 -0.00002 -0.00001 -0.00003 1.90274 A37 1.97803 -0.00006 -0.00002 -0.00005 -0.00007 1.97796 A38 1.89328 -0.00001 0.00004 -0.00010 -0.00006 1.89322 A39 1.76399 0.00002 0.00009 -0.00005 0.00004 1.76403 D1 1.11760 -0.00001 0.00003 -0.00066 -0.00062 1.11698 D2 -2.96615 -0.00001 0.00006 -0.00062 -0.00056 -2.96671 D3 -0.90403 0.00001 0.00009 -0.00047 -0.00039 -0.90441 D4 -0.97615 -0.00001 0.00007 -0.00067 -0.00060 -0.97675 D5 1.22329 0.00000 0.00010 -0.00064 -0.00054 1.22275 D6 -2.99778 0.00001 0.00013 -0.00049 -0.00037 -2.99814 D7 -3.06329 -0.00001 0.00001 -0.00059 -0.00058 -3.06387 D8 -0.86385 -0.00001 0.00004 -0.00056 -0.00052 -0.86437 D9 1.19827 0.00001 0.00007 -0.00041 -0.00034 1.19793 D10 -2.90819 0.00002 0.00013 0.00067 0.00079 -2.90740 D11 1.36884 0.00001 0.00015 0.00058 0.00073 1.36956 D12 -0.74240 0.00002 0.00013 0.00081 0.00094 -0.74146 D13 1.16445 0.00000 0.00008 0.00064 0.00071 1.16516 D14 -0.84171 0.00000 0.00010 0.00055 0.00065 -0.84106 D15 -2.95295 0.00001 0.00008 0.00078 0.00086 -2.95209 D16 -0.84104 -0.00001 0.00003 0.00049 0.00053 -0.84052 D17 -2.84720 -0.00002 0.00005 0.00040 0.00046 -2.84674 D18 1.32475 -0.00001 0.00004 0.00063 0.00067 1.32542 D19 -1.02719 0.00000 0.00000 -0.00042 -0.00042 -1.02761 D20 -3.11763 0.00000 0.00003 -0.00040 -0.00037 -3.11800 D21 1.05939 0.00000 0.00001 -0.00043 -0.00041 1.05898 D22 1.20724 -0.00001 -0.00001 -0.00045 -0.00045 1.20679 D23 -0.88319 -0.00001 0.00002 -0.00043 -0.00041 -0.88360 D24 -2.98936 -0.00001 0.00001 -0.00046 -0.00045 -2.98981 D25 -3.10445 0.00000 0.00003 -0.00043 -0.00041 -3.10485 D26 1.08830 0.00001 0.00006 -0.00042 -0.00036 1.08794 D27 -1.01786 0.00000 0.00004 -0.00045 -0.00040 -1.01827 D28 -0.97058 0.00000 0.00049 0.00195 0.00245 -0.96814 D29 -3.10074 0.00003 0.00057 0.00212 0.00269 -3.09805 D30 1.13883 0.00002 0.00054 0.00204 0.00258 1.14141 D31 0.96165 -0.00001 -0.00025 0.00038 0.00013 0.96178 D32 -1.21625 0.00000 -0.00017 0.00038 0.00021 -1.21604 D33 3.02371 -0.00002 -0.00021 0.00013 -0.00008 3.02363 D34 3.12624 0.00000 -0.00024 0.00054 0.00031 3.12654 D35 0.94833 0.00001 -0.00016 0.00055 0.00039 0.94872 D36 -1.09489 -0.00001 -0.00020 0.00030 0.00010 -1.09479 D37 -1.14570 0.00001 -0.00022 0.00062 0.00040 -1.14530 D38 2.95958 0.00002 -0.00015 0.00062 0.00048 2.96006 D39 0.91636 0.00000 -0.00018 0.00037 0.00019 0.91655 D40 1.11361 0.00000 -0.00070 0.00237 0.00167 1.11528 D41 -0.96757 0.00000 -0.00063 0.00215 0.00153 -0.96604 D42 -3.07053 0.00000 -0.00062 0.00207 0.00144 -3.06909 D43 -1.06638 0.00001 -0.00062 0.00241 0.00180 -1.06458 D44 3.13563 0.00001 -0.00054 0.00220 0.00166 3.13729 D45 1.03266 0.00000 -0.00054 0.00211 0.00157 1.03424 D46 -3.07772 0.00001 -0.00068 0.00254 0.00185 -3.07586 D47 1.12430 0.00000 -0.00061 0.00233 0.00171 1.12601 D48 -0.97867 0.00000 -0.00061 0.00224 0.00163 -0.97704 D49 -1.16584 0.00001 -0.00021 0.00094 0.00072 -1.16512 D50 0.92346 0.00000 -0.00021 0.00070 0.00049 0.92395 D51 2.96263 0.00000 -0.00017 0.00063 0.00046 2.96309 D52 -1.91489 0.00000 0.00009 0.00060 0.00070 -1.91419 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.004185 0.001800 NO RMS Displacement 0.000992 0.001200 YES Predicted change in Energy=-1.786676D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.786454 0.279498 1.960282 2 6 0 -1.206813 -0.588622 1.454757 3 1 0 -0.664905 -1.475948 1.781780 4 1 0 -2.248721 -0.685812 1.750545 5 6 0 -1.095684 -0.460995 -0.055010 6 6 0 0.339917 -0.427108 -0.573569 7 1 0 0.325241 -0.097189 -1.614898 8 1 0 0.701517 -1.455335 -0.572520 9 6 0 1.358907 0.414353 0.191361 10 1 0 1.382456 0.113789 1.243082 11 6 0 1.155626 1.912814 0.086623 12 1 0 0.208286 2.196620 0.539395 13 1 0 1.134847 2.224586 -0.957257 14 1 0 1.961467 2.438813 0.596026 15 6 0 -1.891732 -1.541860 -0.768797 16 1 0 -1.530150 -2.523511 -0.464643 17 1 0 -1.783218 -1.451821 -1.849288 18 1 0 -2.946038 -1.462763 -0.510403 19 8 0 -1.661555 0.846044 -0.464948 20 8 0 -2.881509 1.026941 -0.061829 21 8 0 2.660801 0.192303 -0.351306 22 8 0 3.039833 -1.154717 -0.079300 23 1 0 3.730770 -1.023260 0.577154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088985 0.000000 3 H 1.768679 1.089934 0.000000 4 H 1.764664 1.087432 1.770244 0.000000 5 C 2.169183 1.519221 2.142311 2.154081 0.000000 6 C 2.861538 2.555888 2.767200 3.488478 1.526762 7 H 3.762934 3.465757 3.797207 4.277611 2.141176 8 H 3.411566 2.915950 2.722179 3.833105 2.118126 9 C 2.783853 3.030684 3.193506 4.081225 2.617623 10 H 2.290416 2.691190 2.647479 3.752643 2.855976 11 C 3.154361 3.702714 4.203759 4.594679 3.274664 12 H 2.585302 3.255452 3.974134 3.976454 3.019366 13 H 3.998349 4.383528 4.943215 5.220262 3.605782 14 H 3.751653 4.465510 4.860986 5.368601 4.263672 15 C 3.462204 2.514352 2.831058 2.684649 1.520347 16 H 3.780238 2.744528 2.625348 2.966570 2.147215 17 H 4.301608 3.463246 3.799456 3.709752 2.161915 18 H 3.715315 2.766022 3.233859 2.490339 2.152843 19 O 2.639795 2.439328 3.381234 2.756765 1.482097 20 O 3.006138 2.777532 3.817943 2.572673 2.324473 21 O 4.151459 4.339372 4.288757 5.412233 3.824365 22 O 4.566984 4.550583 4.158352 5.615782 4.193369 23 H 4.900564 5.033769 4.580175 6.102871 4.900044 6 7 8 9 10 6 C 0.000000 7 H 1.092442 0.000000 8 H 1.089956 1.752910 0.000000 9 C 1.526930 2.143061 2.124008 0.000000 10 H 2.163257 3.054549 2.494442 1.094080 0.000000 11 C 2.564463 2.761309 3.461952 1.515809 2.150660 12 H 2.853063 3.149003 3.849209 2.149775 2.492396 13 H 2.794747 2.545308 3.725267 2.155567 3.059129 14 H 3.494407 3.741220 4.256449 2.150644 2.481868 15 C 2.502208 2.778116 2.602105 3.913480 4.184393 16 H 2.811391 3.263832 2.476484 4.172293 4.284268 17 H 2.680522 2.517055 2.793574 4.185666 4.694186 18 H 3.445877 3.712946 3.648091 4.748535 4.929107 19 O 2.374575 2.481820 3.300307 3.120943 3.566450 20 O 3.571236 3.736166 4.388687 4.291911 4.551708 21 O 2.412379 2.671200 2.569522 1.427838 2.045093 22 O 2.839589 3.293242 2.408602 2.315330 2.470770 23 H 3.630075 4.154555 3.268764 2.800233 2.692753 11 12 13 14 15 11 C 0.000000 12 H 1.087659 0.000000 13 H 1.089642 1.760473 0.000000 14 H 1.088827 1.770737 1.772536 0.000000 15 C 4.685393 4.483043 4.835474 5.705755 0.000000 16 H 5.215195 5.129317 5.467110 6.159631 1.089445 17 H 4.868812 4.794061 4.777739 5.927838 1.089654 18 H 5.345523 4.943979 5.518138 6.366324 1.088386 19 O 3.062473 2.515763 3.156360 4.097422 2.418138 20 O 4.135852 3.358043 4.285704 5.087295 2.842218 21 O 2.327550 3.290208 2.612639 2.536397 4.889497 22 O 3.603819 4.430791 3.977370 3.812138 4.994560 23 H 3.936053 4.772521 4.431900 3.888025 5.804573 16 17 18 19 20 16 H 0.000000 17 H 1.769126 0.000000 18 H 1.769751 1.773382 0.000000 19 O 3.372117 2.685403 2.642453 0.000000 20 O 3.820228 3.247387 2.530615 1.297504 0.000000 21 O 4.995254 4.969547 5.848179 4.372991 5.612274 22 O 4.786108 5.146159 6.009276 5.123946 6.310487 23 H 5.568965 6.039483 6.779064 5.801504 6.952256 21 22 23 21 O 0.000000 22 O 1.425524 0.000000 23 H 1.866673 0.962085 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.799979 0.405440 1.975391 2 6 0 -1.210962 -0.499621 1.530590 3 1 0 -0.660372 -1.356786 1.917984 4 1 0 -2.252124 -0.586913 1.832038 5 6 0 -1.099615 -0.474907 0.015657 6 6 0 0.336089 -0.462045 -0.503564 7 1 0 0.319104 -0.204627 -1.565109 8 1 0 0.708144 -1.484015 -0.431746 9 6 0 1.345681 0.440372 0.202043 10 1 0 1.371229 0.213044 1.271941 11 6 0 1.127251 1.925935 -0.005485 12 1 0 0.176612 2.230474 0.426422 13 1 0 1.104350 2.165012 -1.068329 14 1 0 1.927177 2.493913 0.466814 15 6 0 -1.883890 -1.610354 -0.622409 16 1 0 -1.512632 -2.565034 -0.251403 17 1 0 -1.775207 -1.593668 -1.706501 18 1 0 -2.939207 -1.524482 -0.370385 19 8 0 -1.678358 0.795015 -0.483307 20 8 0 -2.900498 0.990691 -0.093948 21 8 0 2.650317 0.194892 -0.323682 22 8 0 3.042778 -1.126305 0.040366 23 1 0 3.731676 -0.942987 0.686447 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2198675 0.7681850 0.6640813 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 599.5844599959 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 = 599.5685097447 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.66D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p022.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000350 0.000008 -0.000024 Ang= 0.04 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) = -537.184964804 A.U. after 13 cycles NFock= 13 Conv=0.26D-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 -0.000002908 -0.000002528 -0.000004011 2 6 -0.000007216 -0.000017299 0.000006611 3 1 -0.000000828 0.000001214 0.000004944 4 1 0.000005628 0.000001392 0.000005722 5 6 0.000006582 0.000016635 0.000005554 6 6 0.000013097 0.000000232 -0.000004565 7 1 0.000000731 -0.000000701 0.000003751 8 1 -0.000005645 0.000002898 -0.000002963 9 6 -0.000004570 -0.000015306 0.000000156 10 1 -0.000008533 0.000005943 0.000002026 11 6 0.000002280 0.000003652 -0.000016932 12 1 -0.000005254 -0.000011699 0.000000990 13 1 -0.000000644 0.000000531 0.000004630 14 1 -0.000000004 0.000001660 0.000000078 15 6 -0.000009108 0.000025527 0.000003607 16 1 0.000000951 0.000002527 0.000001674 17 1 -0.000000376 0.000003404 0.000003135 18 1 -0.000006426 -0.000003094 -0.000004012 19 8 -0.000068191 0.000003681 0.000025274 20 8 0.000075904 -0.000018432 -0.000036457 21 8 0.000000170 0.000002445 -0.000005185 22 8 0.000015088 0.000003923 0.000012122 23 1 -0.000000726 -0.000006605 -0.000006151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075904 RMS 0.000015262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084925 RMS 0.000012081 Search for a local minimum. Step number 8 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.15D-07 DEPred=-1.79D-07 R= 6.46D-01 Trust test= 6.46D-01 RLast= 7.47D-03 DXMaxT set to 7.61D-01 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00189 0.00283 0.00363 0.00409 0.00464 Eigenvalues --- 0.00549 0.00649 0.01221 0.03314 0.03893 Eigenvalues --- 0.04132 0.04688 0.05204 0.05528 0.05565 Eigenvalues --- 0.05612 0.05701 0.05748 0.05765 0.06488 Eigenvalues --- 0.07762 0.08051 0.09131 0.12895 0.15353 Eigenvalues --- 0.15705 0.15989 0.16000 0.16000 0.16004 Eigenvalues --- 0.16017 0.16068 0.16105 0.16319 0.16752 Eigenvalues --- 0.17327 0.17572 0.20942 0.24411 0.26425 Eigenvalues --- 0.28092 0.28797 0.29370 0.29757 0.29874 Eigenvalues --- 0.31404 0.33153 0.33956 0.34096 0.34159 Eigenvalues --- 0.34179 0.34190 0.34212 0.34253 0.34338 Eigenvalues --- 0.34401 0.34577 0.34742 0.34986 0.37213 Eigenvalues --- 0.41825 0.51273 0.60189 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-3.40298576D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.69478 0.29810 0.00003 -0.00567 0.01276 Iteration 1 RMS(Cart)= 0.00066442 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05788 -0.00001 0.00001 -0.00004 -0.00003 2.05785 R2 2.05968 0.00000 0.00001 -0.00002 -0.00002 2.05966 R3 2.05495 0.00000 0.00000 -0.00002 -0.00002 2.05493 R4 2.87091 0.00002 0.00001 0.00002 0.00003 2.87094 R5 2.88516 0.00001 0.00004 -0.00005 -0.00001 2.88515 R6 2.87304 -0.00001 -0.00003 0.00002 -0.00002 2.87302 R7 2.80076 -0.00001 0.00002 -0.00008 -0.00006 2.80070 R8 2.06442 0.00000 0.00001 -0.00003 -0.00003 2.06439 R9 2.05972 0.00000 0.00000 -0.00003 -0.00002 2.05970 R10 2.88548 -0.00001 0.00002 -0.00007 -0.00006 2.88542 R11 2.06751 0.00000 0.00000 -0.00003 -0.00002 2.06749 R12 2.86446 0.00000 -0.00001 0.00002 0.00000 2.86447 R13 2.69822 0.00001 -0.00002 0.00004 0.00002 2.69824 R14 2.05538 0.00000 0.00001 -0.00003 -0.00002 2.05536 R15 2.05913 0.00000 0.00002 -0.00005 -0.00003 2.05909 R16 2.05759 0.00000 0.00000 -0.00001 -0.00001 2.05757 R17 2.05875 0.00000 0.00001 -0.00003 -0.00002 2.05873 R18 2.05915 0.00000 0.00001 -0.00004 -0.00003 2.05912 R19 2.05675 0.00000 0.00001 -0.00002 -0.00001 2.05674 R20 2.45193 -0.00008 -0.00001 -0.00013 -0.00014 2.45179 R21 2.69385 0.00001 -0.00003 0.00005 0.00002 2.69387 R22 1.81808 -0.00001 0.00002 -0.00009 -0.00006 1.81801 A1 1.89419 0.00000 0.00001 -0.00004 -0.00003 1.89416 A2 1.89107 0.00000 0.00000 -0.00002 -0.00003 1.89105 A3 1.94563 -0.00001 -0.00003 0.00001 -0.00002 1.94562 A4 1.89864 -0.00001 0.00000 -0.00001 -0.00001 1.89863 A5 1.90731 0.00001 0.00001 0.00001 0.00003 1.90733 A6 1.92614 0.00001 0.00000 0.00005 0.00005 1.92619 A7 1.99125 0.00000 0.00004 -0.00003 0.00000 1.99126 A8 1.94824 -0.00001 -0.00002 0.00004 0.00002 1.94826 A9 1.89761 0.00001 0.00001 0.00004 0.00005 1.89766 A10 1.92693 0.00001 -0.00003 0.00006 0.00004 1.92697 A11 1.81882 -0.00001 0.00002 -0.00005 -0.00003 1.81879 A12 1.87255 -0.00001 -0.00002 -0.00007 -0.00009 1.87246 A13 1.89423 0.00001 -0.00007 0.00008 0.00001 1.89424 A14 1.86574 0.00001 0.00005 -0.00005 0.00000 1.86574 A15 2.05961 -0.00002 0.00005 -0.00014 -0.00009 2.05952 A16 1.86531 0.00000 -0.00001 0.00003 0.00002 1.86532 A17 1.89659 0.00000 -0.00004 0.00000 -0.00004 1.89655 A18 1.87338 0.00002 0.00002 0.00009 0.00011 1.87350 A19 1.92254 0.00001 0.00005 -0.00006 -0.00001 1.92253 A20 2.00497 -0.00004 -0.00009 -0.00001 -0.00010 2.00488 A21 1.90963 0.00002 0.00003 0.00006 0.00009 1.90971 A22 1.91865 0.00001 0.00001 -0.00005 -0.00005 1.91860 A23 1.87863 0.00000 0.00002 0.00003 0.00005 1.87868 A24 1.82322 0.00000 -0.00001 0.00004 0.00003 1.82325 A25 1.92409 -0.00002 -0.00002 -0.00008 -0.00009 1.92399 A26 1.93008 0.00001 -0.00007 0.00013 0.00006 1.93014 A27 1.92408 0.00001 0.00006 -0.00005 0.00001 1.92408 A28 1.88339 0.00000 0.00000 0.00001 0.00001 1.88340 A29 1.90055 0.00001 0.00004 -0.00005 0.00000 1.90055 A30 1.90084 0.00000 -0.00002 0.00004 0.00002 1.90087 A31 1.91318 0.00000 0.00001 -0.00004 -0.00004 1.91315 A32 1.93334 -0.00001 -0.00002 0.00000 -0.00001 1.93333 A33 1.92205 0.00001 0.00000 0.00008 0.00008 1.92212 A34 1.89467 0.00000 0.00001 -0.00001 0.00000 1.89466 A35 1.89727 0.00000 0.00000 0.00000 0.00000 1.89727 A36 1.90274 0.00000 0.00001 -0.00003 -0.00002 1.90271 A37 1.97796 -0.00001 0.00006 -0.00009 -0.00003 1.97792 A38 1.89322 0.00003 0.00004 0.00001 0.00005 1.89327 A39 1.76403 0.00001 0.00002 0.00003 0.00005 1.76408 D1 1.11698 0.00000 0.00029 -0.00038 -0.00009 1.11689 D2 -2.96671 0.00001 0.00027 -0.00029 -0.00002 -2.96673 D3 -0.90441 0.00000 0.00024 -0.00033 -0.00008 -0.90450 D4 -0.97675 0.00000 0.00029 -0.00035 -0.00006 -0.97681 D5 1.22275 0.00001 0.00026 -0.00025 0.00001 1.22276 D6 -2.99814 0.00000 0.00023 -0.00029 -0.00006 -2.99820 D7 -3.06387 0.00000 0.00027 -0.00037 -0.00010 -3.06396 D8 -0.86437 0.00001 0.00025 -0.00028 -0.00003 -0.86439 D9 1.19793 0.00000 0.00022 -0.00031 -0.00009 1.19783 D10 -2.90740 0.00000 -0.00033 -0.00041 -0.00074 -2.90814 D11 1.36956 -0.00001 -0.00031 -0.00046 -0.00077 1.36879 D12 -0.74146 -0.00002 -0.00041 -0.00045 -0.00086 -0.74232 D13 1.16516 -0.00001 -0.00032 -0.00049 -0.00081 1.16436 D14 -0.84106 -0.00001 -0.00029 -0.00054 -0.00083 -0.84189 D15 -2.95209 -0.00002 -0.00039 -0.00053 -0.00092 -2.95301 D16 -0.84052 0.00001 -0.00029 -0.00041 -0.00070 -0.84122 D17 -2.84674 0.00001 -0.00027 -0.00046 -0.00073 -2.84747 D18 1.32542 0.00000 -0.00036 -0.00045 -0.00082 1.32460 D19 -1.02761 0.00000 0.00008 -0.00025 -0.00017 -1.02778 D20 -3.11800 0.00000 0.00007 -0.00021 -0.00014 -3.11814 D21 1.05898 0.00000 0.00008 -0.00023 -0.00015 1.05882 D22 1.20679 0.00000 0.00009 -0.00021 -0.00012 1.20667 D23 -0.88360 0.00000 0.00009 -0.00018 -0.00009 -0.88370 D24 -2.98981 0.00000 0.00009 -0.00019 -0.00010 -2.98992 D25 -3.10485 -0.00001 0.00009 -0.00028 -0.00019 -3.10504 D26 1.08794 0.00000 0.00008 -0.00024 -0.00016 1.08778 D27 -1.01827 0.00000 0.00009 -0.00026 -0.00017 -1.01844 D28 -0.96814 -0.00001 -0.00053 -0.00088 -0.00141 -0.96955 D29 -3.09805 -0.00001 -0.00059 -0.00084 -0.00142 -3.09947 D30 1.14141 -0.00001 -0.00056 -0.00085 -0.00141 1.14000 D31 0.96178 0.00000 0.00013 -0.00012 0.00001 0.96179 D32 -1.21604 0.00001 0.00016 0.00000 0.00016 -1.21588 D33 3.02363 0.00001 0.00020 -0.00009 0.00012 3.02375 D34 3.12654 -0.00001 0.00004 -0.00012 -0.00008 3.12646 D35 0.94872 0.00000 0.00007 0.00000 0.00007 0.94879 D36 -1.09479 0.00000 0.00011 -0.00009 0.00002 -1.09476 D37 -1.14530 -0.00001 0.00002 -0.00004 -0.00002 -1.14532 D38 2.96006 0.00000 0.00004 0.00008 0.00013 2.96019 D39 0.91655 0.00001 0.00009 -0.00001 0.00008 0.91664 D40 1.11528 -0.00001 -0.00067 0.00092 0.00025 1.11553 D41 -0.96604 0.00000 -0.00062 0.00088 0.00026 -0.96578 D42 -3.06909 -0.00001 -0.00059 0.00078 0.00019 -3.06890 D43 -1.06458 0.00000 -0.00067 0.00105 0.00038 -1.06421 D44 3.13729 0.00001 -0.00061 0.00100 0.00039 3.13768 D45 1.03424 0.00000 -0.00059 0.00090 0.00032 1.03455 D46 -3.07586 0.00000 -0.00069 0.00102 0.00033 -3.07554 D47 1.12601 0.00001 -0.00064 0.00098 0.00034 1.12635 D48 -0.97704 0.00000 -0.00061 0.00088 0.00026 -0.97678 D49 -1.16512 -0.00002 -0.00029 0.00003 -0.00026 -1.16538 D50 0.92395 0.00000 -0.00021 0.00001 -0.00020 0.92375 D51 2.96309 0.00001 -0.00019 -0.00002 -0.00021 2.96287 D52 -1.91419 -0.00001 -0.00016 -0.00077 -0.00093 -1.91512 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002104 0.001800 NO RMS Displacement 0.000664 0.001200 YES Predicted change in Energy=-6.539234D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.786000 0.278536 1.960823 2 6 0 -1.206736 -0.589196 1.454981 3 1 0 -0.665185 -1.476854 1.781666 4 1 0 -2.248654 -0.686056 1.750802 5 6 0 -1.095583 -0.461012 -0.054750 6 6 0 0.340017 -0.427405 -0.573316 7 1 0 0.325380 -0.097808 -1.614733 8 1 0 0.701538 -1.455646 -0.571928 9 6 0 1.358922 0.414348 0.191346 10 1 0 1.382393 0.114186 1.243170 11 6 0 1.155394 1.912740 0.086094 12 1 0 0.208117 2.196477 0.539021 13 1 0 1.134279 2.224174 -0.957864 14 1 0 1.961247 2.439052 0.595140 15 6 0 -1.892071 -1.541249 -0.768977 16 1 0 -1.530747 -2.523144 -0.465349 17 1 0 -1.783633 -1.450708 -1.849420 18 1 0 -2.946332 -1.461992 -0.510472 19 8 0 -1.660986 0.846338 -0.464229 20 8 0 -2.881382 1.026778 -0.062485 21 8 0 2.660893 0.192289 -0.351157 22 8 0 3.040274 -1.154499 -0.078434 23 1 0 3.731742 -1.022529 0.577309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088969 0.000000 3 H 1.768641 1.089925 0.000000 4 H 1.764626 1.087422 1.770223 0.000000 5 C 2.169171 1.519235 2.142335 2.154121 0.000000 6 C 2.861490 2.555897 2.767257 3.488502 1.526757 7 H 3.763163 3.465831 3.797171 4.277677 2.141168 8 H 3.411009 2.915580 2.721725 3.832882 2.118116 9 C 2.783915 3.030920 3.194178 4.081348 2.617520 10 H 2.289970 2.691319 2.648389 3.752677 2.855838 11 C 3.155034 3.703133 4.204619 4.594838 3.274359 12 H 2.586172 3.255882 3.974945 3.976574 3.019014 13 H 3.998963 4.383745 4.943754 5.220206 3.605290 14 H 3.752370 4.466064 4.862130 5.368903 4.263441 15 C 3.462199 2.514375 2.831109 2.684734 1.520338 16 H 3.780260 2.744596 2.625451 2.966750 2.147172 17 H 4.301571 3.463248 3.799526 3.709790 2.161887 18 H 3.715343 2.766040 3.233844 2.490421 2.152886 19 O 2.639863 2.439359 3.381255 2.756801 1.482065 20 O 3.007369 2.778222 3.818455 2.573356 2.324362 21 O 4.151356 4.339517 4.289262 5.412336 3.824365 22 O 4.566456 4.550606 4.158642 5.615897 4.193661 23 H 4.900701 5.034546 4.581468 6.103724 4.900803 6 7 8 9 10 6 C 0.000000 7 H 1.092428 0.000000 8 H 1.089944 1.752900 0.000000 9 C 1.526900 2.142996 2.124057 0.000000 10 H 2.163213 3.054477 2.494498 1.094067 0.000000 11 C 2.564360 2.761166 3.461936 1.515810 2.150616 12 H 2.852972 3.148992 3.849114 2.149701 2.492125 13 H 2.794566 2.545073 3.725223 2.155602 3.059111 14 H 3.494317 3.741023 4.256476 2.150644 2.481938 15 C 2.502229 2.777754 2.602493 3.913507 4.184653 16 H 2.811323 3.263211 2.476693 4.172564 4.284966 17 H 2.680575 2.516615 2.794295 4.185548 4.694330 18 H 3.445927 3.712747 3.648394 4.748517 4.929246 19 O 2.374518 2.482080 3.300341 3.120295 3.565588 20 O 3.571136 3.735973 4.388540 4.291816 4.551630 21 O 2.412435 2.671217 2.569728 1.427847 2.045126 22 O 2.839887 3.293548 2.409131 2.315384 2.470783 23 H 3.630690 4.154932 3.269629 2.800689 2.693498 11 12 13 14 15 11 C 0.000000 12 H 1.087650 0.000000 13 H 1.089626 1.760457 0.000000 14 H 1.088821 1.770722 1.772532 0.000000 15 C 4.684894 4.482438 4.834551 5.705408 0.000000 16 H 5.215027 5.129058 5.466440 6.159711 1.089432 17 H 4.867944 4.793087 4.776384 5.927076 1.089639 18 H 5.344985 4.943317 5.517188 6.365914 1.088380 19 O 3.061383 2.514545 3.155252 4.096288 2.418025 20 O 4.135524 3.357828 4.284973 5.087046 2.841238 21 O 2.327589 3.290182 2.612892 2.536322 4.889705 22 O 3.603859 4.430734 3.977643 3.812035 4.995443 23 H 3.936327 4.772777 4.432229 3.888125 5.805931 16 17 18 19 20 16 H 0.000000 17 H 1.769103 0.000000 18 H 1.769735 1.773352 0.000000 19 O 3.371998 2.685185 2.642469 0.000000 20 O 3.819485 3.245940 2.529603 1.297429 0.000000 21 O 4.995644 4.969713 5.848334 4.372552 5.612176 22 O 4.787183 5.147253 6.010047 5.123869 6.310644 23 H 5.570707 6.040837 6.780345 5.801636 6.952871 21 22 23 21 O 0.000000 22 O 1.425533 0.000000 23 H 1.866694 0.962052 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.799411 0.403557 1.976176 2 6 0 -1.210831 -0.500918 1.530631 3 1 0 -0.660573 -1.358640 1.917240 4 1 0 -2.251980 -0.588009 1.832145 5 6 0 -1.099609 -0.474909 0.015696 6 6 0 0.336048 -0.462097 -0.503642 7 1 0 0.319009 -0.204488 -1.565125 8 1 0 0.708014 -1.484100 -0.432019 9 6 0 1.345634 0.440231 0.202023 10 1 0 1.371197 0.212788 1.271882 11 6 0 1.126962 1.925793 -0.005268 12 1 0 0.176433 2.230079 0.427037 13 1 0 1.103632 2.165043 -1.068048 14 1 0 1.926951 2.493815 0.466855 15 6 0 -1.884409 -1.609441 -0.623332 16 1 0 -1.513387 -2.564588 -0.253334 17 1 0 -1.775910 -1.591723 -1.707411 18 1 0 -2.939657 -1.523506 -0.371066 19 8 0 -1.677914 0.795612 -0.482157 20 8 0 -2.900450 0.990564 -0.093927 21 8 0 2.650293 0.194989 -0.323780 22 8 0 3.043111 -1.126106 0.040286 23 1 0 3.732601 -0.942647 0.685646 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2201440 0.7681548 0.6640898 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 599.5918328567 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 = 599.5758834063 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.66D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p022.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000223 -0.000016 0.000006 Ang= -0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.184964848 A.U. after 12 cycles NFock= 12 Conv=0.67D-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 0.000001648 0.000006875 0.000001201 2 6 -0.000003317 -0.000003612 -0.000003700 3 1 0.000001447 -0.000003850 0.000004114 4 1 -0.000007029 0.000000073 0.000000735 5 6 -0.000008147 0.000003045 -0.000017553 6 6 0.000009095 -0.000004392 -0.000002768 7 1 -0.000001364 -0.000000400 -0.000004804 8 1 0.000001162 -0.000006464 -0.000000680 9 6 0.000010834 -0.000009883 0.000007884 10 1 0.000002257 0.000000935 0.000006958 11 6 0.000009099 0.000001994 -0.000002387 12 1 -0.000001922 -0.000002753 0.000001952 13 1 0.000000731 0.000001923 -0.000004814 14 1 0.000004754 0.000002474 0.000001109 15 6 0.000003896 0.000004017 0.000011759 16 1 0.000002629 -0.000007899 0.000002024 17 1 0.000002185 0.000003951 -0.000006168 18 1 -0.000002195 0.000000268 -0.000000082 19 8 -0.000024385 0.000001861 0.000007760 20 8 0.000008833 0.000004597 -0.000001686 21 8 -0.000001962 0.000008512 -0.000001345 22 8 -0.000023999 -0.000010061 -0.000016015 23 1 0.000015751 0.000008787 0.000016506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024385 RMS 0.000007526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023696 RMS 0.000006005 Search for a local minimum. Step number 9 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -4.39D-08 DEPred=-6.54D-08 R= 6.71D-01 Trust test= 6.71D-01 RLast= 3.75D-03 DXMaxT set to 7.61D-01 ITU= 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00197 0.00274 0.00361 0.00410 0.00462 Eigenvalues --- 0.00556 0.00692 0.01211 0.03305 0.03894 Eigenvalues --- 0.04306 0.04742 0.05191 0.05520 0.05555 Eigenvalues --- 0.05613 0.05692 0.05734 0.05755 0.06676 Eigenvalues --- 0.07827 0.08014 0.09110 0.12854 0.15370 Eigenvalues --- 0.15602 0.15970 0.16000 0.16002 0.16011 Eigenvalues --- 0.16016 0.16025 0.16113 0.16479 0.16800 Eigenvalues --- 0.17318 0.17934 0.20912 0.25114 0.26446 Eigenvalues --- 0.28112 0.28649 0.29665 0.29706 0.30959 Eigenvalues --- 0.31321 0.33806 0.33964 0.34130 0.34161 Eigenvalues --- 0.34189 0.34203 0.34225 0.34263 0.34383 Eigenvalues --- 0.34494 0.34695 0.34911 0.36170 0.38111 Eigenvalues --- 0.41504 0.53458 0.57265 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-7.48199911D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.76714 0.17055 0.04283 0.01790 0.00158 Iteration 1 RMS(Cart)= 0.00015343 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05785 0.00001 0.00001 0.00000 0.00001 2.05787 R2 2.05966 0.00001 0.00001 0.00000 0.00001 2.05967 R3 2.05493 0.00001 0.00001 0.00001 0.00001 2.05494 R4 2.87094 0.00000 0.00000 0.00001 0.00001 2.87095 R5 2.88515 0.00002 0.00001 0.00004 0.00005 2.88521 R6 2.87302 -0.00001 0.00000 -0.00002 -0.00002 2.87300 R7 2.80070 0.00001 0.00002 0.00000 0.00002 2.80072 R8 2.06439 0.00000 0.00001 0.00000 0.00001 2.06440 R9 2.05970 0.00001 0.00001 0.00000 0.00001 2.05971 R10 2.88542 0.00002 0.00002 0.00001 0.00003 2.88546 R11 2.06749 0.00001 0.00001 0.00000 0.00001 2.06750 R12 2.86447 0.00000 0.00000 0.00001 0.00001 2.86447 R13 2.69824 -0.00001 -0.00001 -0.00001 -0.00002 2.69822 R14 2.05536 0.00000 0.00001 0.00000 0.00001 2.05537 R15 2.05909 0.00001 0.00001 0.00000 0.00001 2.05911 R16 2.05757 0.00001 0.00001 0.00000 0.00001 2.05758 R17 2.05873 0.00001 0.00001 0.00001 0.00002 2.05875 R18 2.05912 0.00001 0.00001 0.00000 0.00001 2.05913 R19 2.05674 0.00000 0.00001 0.00000 0.00000 2.05675 R20 2.45179 -0.00001 0.00003 -0.00006 -0.00003 2.45176 R21 2.69387 0.00000 -0.00001 0.00001 0.00000 2.69387 R22 1.81801 0.00002 0.00003 0.00000 0.00003 1.81804 A1 1.89416 0.00000 0.00001 0.00000 0.00000 1.89417 A2 1.89105 0.00000 0.00001 -0.00001 -0.00001 1.89104 A3 1.94562 0.00000 -0.00001 -0.00002 -0.00003 1.94559 A4 1.89863 0.00000 0.00000 0.00000 0.00000 1.89863 A5 1.90733 0.00000 0.00000 0.00003 0.00003 1.90737 A6 1.92619 0.00000 -0.00001 0.00000 0.00000 1.92618 A7 1.99126 0.00000 0.00000 0.00002 0.00002 1.99127 A8 1.94826 0.00000 -0.00001 -0.00002 -0.00003 1.94823 A9 1.89766 -0.00001 -0.00001 -0.00002 -0.00003 1.89763 A10 1.92697 -0.00001 -0.00001 -0.00003 -0.00004 1.92693 A11 1.81879 0.00001 0.00001 0.00007 0.00008 1.81887 A12 1.87246 0.00000 0.00001 0.00000 0.00001 1.87246 A13 1.89424 -0.00001 -0.00001 -0.00001 -0.00002 1.89422 A14 1.86574 -0.00001 0.00000 -0.00003 -0.00003 1.86571 A15 2.05952 0.00002 0.00003 0.00004 0.00007 2.05959 A16 1.86532 0.00000 -0.00001 -0.00001 -0.00002 1.86531 A17 1.89655 0.00000 0.00000 0.00000 0.00000 1.89655 A18 1.87350 -0.00001 -0.00002 0.00001 -0.00001 1.87349 A19 1.92253 0.00000 0.00001 0.00004 0.00005 1.92258 A20 2.00488 0.00001 0.00001 -0.00002 -0.00001 2.00487 A21 1.90971 0.00000 -0.00002 -0.00001 -0.00003 1.90969 A22 1.91860 0.00000 0.00001 -0.00001 0.00001 1.91861 A23 1.87868 0.00000 0.00000 0.00002 0.00002 1.87870 A24 1.82325 -0.00001 -0.00002 -0.00003 -0.00005 1.82321 A25 1.92399 -0.00001 0.00002 -0.00007 -0.00005 1.92395 A26 1.93014 0.00000 -0.00003 0.00004 0.00001 1.93015 A27 1.92408 0.00000 0.00002 0.00000 0.00002 1.92410 A28 1.88340 0.00000 0.00000 0.00001 0.00001 1.88341 A29 1.90055 0.00000 0.00001 0.00000 0.00002 1.90056 A30 1.90087 0.00000 -0.00001 0.00001 0.00000 1.90087 A31 1.91315 0.00000 0.00001 0.00000 0.00000 1.91315 A32 1.93333 -0.00001 0.00000 -0.00003 -0.00003 1.93329 A33 1.92212 0.00000 -0.00002 0.00004 0.00002 1.92214 A34 1.89466 0.00000 0.00000 0.00000 0.00001 1.89467 A35 1.89727 0.00000 0.00000 0.00000 0.00001 1.89727 A36 1.90271 0.00000 0.00001 -0.00001 0.00000 1.90271 A37 1.97792 0.00001 0.00000 0.00002 0.00002 1.97795 A38 1.89327 -0.00001 0.00000 -0.00005 -0.00005 1.89322 A39 1.76408 -0.00001 -0.00001 -0.00006 -0.00007 1.76401 D1 1.11689 0.00001 0.00005 0.00008 0.00013 1.11702 D2 -2.96673 0.00000 0.00003 0.00003 0.00007 -2.96666 D3 -0.90450 0.00000 0.00004 0.00000 0.00004 -0.90446 D4 -0.97681 0.00001 0.00004 0.00008 0.00012 -0.97669 D5 1.22276 0.00000 0.00003 0.00003 0.00006 1.22281 D6 -2.99820 0.00000 0.00003 0.00000 0.00003 -2.99817 D7 -3.06396 0.00000 0.00005 0.00006 0.00010 -3.06386 D8 -0.86439 0.00000 0.00003 0.00001 0.00004 -0.86436 D9 1.19783 0.00000 0.00003 -0.00002 0.00001 1.19784 D10 -2.90814 0.00000 0.00014 -0.00019 -0.00005 -2.90819 D11 1.36879 0.00000 0.00015 -0.00016 -0.00001 1.36879 D12 -0.74232 0.00000 0.00016 -0.00018 -0.00002 -0.74234 D13 1.16436 0.00000 0.00015 -0.00015 0.00001 1.16436 D14 -0.84189 0.00000 0.00017 -0.00011 0.00005 -0.84184 D15 -2.95301 0.00000 0.00018 -0.00013 0.00004 -2.95297 D16 -0.84122 0.00000 0.00014 -0.00016 -0.00003 -0.84124 D17 -2.84747 0.00000 0.00015 -0.00013 0.00002 -2.84744 D18 1.32460 0.00000 0.00016 -0.00015 0.00001 1.32461 D19 -1.02778 0.00000 0.00007 -0.00015 -0.00008 -1.02786 D20 -3.11814 0.00000 0.00006 -0.00013 -0.00007 -3.11821 D21 1.05882 0.00000 0.00007 -0.00012 -0.00006 1.05877 D22 1.20667 0.00000 0.00006 -0.00017 -0.00011 1.20656 D23 -0.88370 0.00000 0.00005 -0.00015 -0.00010 -0.88379 D24 -2.98992 0.00000 0.00006 -0.00014 -0.00009 -2.99000 D25 -3.10504 0.00000 0.00008 -0.00011 -0.00003 -3.10507 D26 1.08778 0.00000 0.00007 -0.00009 -0.00002 1.08776 D27 -1.01844 0.00001 0.00008 -0.00008 -0.00001 -1.01845 D28 -0.96955 0.00001 0.00024 0.00012 0.00036 -0.96919 D29 -3.09947 0.00000 0.00023 0.00008 0.00031 -3.09916 D30 1.14000 0.00000 0.00023 0.00008 0.00031 1.14031 D31 0.96179 0.00000 -0.00008 -0.00002 -0.00010 0.96169 D32 -1.21588 0.00000 -0.00012 -0.00002 -0.00014 -1.21602 D33 3.02375 0.00000 -0.00009 0.00003 -0.00006 3.02369 D34 3.12646 0.00000 -0.00007 -0.00001 -0.00007 3.12639 D35 0.94879 0.00000 -0.00010 -0.00002 -0.00012 0.94867 D36 -1.09476 0.00000 -0.00007 0.00004 -0.00003 -1.09480 D37 -1.14532 0.00000 -0.00008 -0.00002 -0.00010 -1.14542 D38 2.96019 0.00000 -0.00012 -0.00002 -0.00014 2.96004 D39 0.91664 0.00000 -0.00009 0.00003 -0.00006 0.91658 D40 1.11553 0.00000 -0.00023 0.00024 0.00001 1.11554 D41 -0.96578 0.00000 -0.00021 0.00024 0.00003 -0.96575 D42 -3.06890 0.00000 -0.00019 0.00020 0.00001 -3.06889 D43 -1.06421 0.00000 -0.00026 0.00021 -0.00005 -1.06426 D44 3.13768 0.00000 -0.00025 0.00021 -0.00004 3.13764 D45 1.03455 0.00000 -0.00023 0.00017 -0.00006 1.03450 D46 -3.07554 0.00000 -0.00026 0.00020 -0.00006 -3.07559 D47 1.12635 0.00000 -0.00025 0.00021 -0.00004 1.12631 D48 -0.97678 0.00000 -0.00022 0.00017 -0.00006 -0.97683 D49 -1.16538 0.00000 -0.00001 -0.00010 -0.00011 -1.16549 D50 0.92375 0.00000 -0.00001 -0.00004 -0.00005 0.92370 D51 2.96287 0.00000 0.00000 -0.00006 -0.00006 2.96281 D52 -1.91512 0.00000 0.00010 -0.00009 0.00001 -1.91511 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000788 0.001800 YES RMS Displacement 0.000153 0.001200 YES Predicted change in Energy=-8.877888D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.089 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0899 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0874 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5192 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5268 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5203 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4821 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0924 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0899 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5269 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0941 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5158 -DE/DX = 0.0 ! ! R13 R(9,21) 1.4278 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0877 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0896 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0888 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0894 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0896 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0884 -DE/DX = 0.0 ! ! R20 R(19,20) 1.2974 -DE/DX = 0.0 ! ! R21 R(21,22) 1.4255 -DE/DX = 0.0 ! ! R22 R(22,23) 0.9621 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.5276 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.3491 -DE/DX = 0.0 ! ! A3 A(1,2,5) 111.4758 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.7837 -DE/DX = 0.0 ! ! A5 A(3,2,5) 109.2821 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.3623 -DE/DX = 0.0 ! ! A7 A(2,5,6) 114.0906 -DE/DX = 0.0 ! ! A8 A(2,5,15) 111.627 -DE/DX = 0.0 ! ! A9 A(2,5,19) 108.7281 -DE/DX = 0.0 ! ! A10 A(6,5,15) 110.407 -DE/DX = 0.0 ! ! A11 A(6,5,19) 104.209 -DE/DX = 0.0 ! ! A12 A(15,5,19) 107.2838 -DE/DX = 0.0 ! ! A13 A(5,6,7) 108.532 -DE/DX = 0.0 ! ! A14 A(5,6,8) 106.899 -DE/DX = 0.0 ! ! A15 A(5,6,9) 118.0019 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.8752 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.6643 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.3435 -DE/DX = 0.0 ! ! A19 A(6,9,10) 110.1529 -DE/DX = 0.0 ! ! A20 A(6,9,11) 114.8709 -DE/DX = 0.0 ! ! A21 A(6,9,21) 109.4185 -DE/DX = 0.0 ! ! A22 A(10,9,11) 109.9279 -DE/DX = 0.0 ! ! A23 A(10,9,21) 107.6406 -DE/DX = 0.0 ! ! A24 A(11,9,21) 104.4648 -DE/DX = 0.0 ! ! A25 A(9,11,12) 110.2368 -DE/DX = 0.0 ! ! A26 A(9,11,13) 110.5889 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.2419 -DE/DX = 0.0 ! ! A28 A(12,11,13) 107.9108 -DE/DX = 0.0 ! ! A29 A(12,11,14) 108.8933 -DE/DX = 0.0 ! ! A30 A(13,11,14) 108.9117 -DE/DX = 0.0 ! ! A31 A(5,15,16) 109.6154 -DE/DX = 0.0 ! ! A32 A(5,15,17) 110.7715 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.1296 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.5563 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.7054 -DE/DX = 0.0 ! ! A36 A(17,15,18) 109.0174 -DE/DX = 0.0 ! ! A37 A(5,19,20) 113.3267 -DE/DX = 0.0 ! ! A38 A(9,21,22) 108.4763 -DE/DX = 0.0 ! ! A39 A(21,22,23) 101.0744 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 63.9931 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -169.9809 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -51.824 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -55.9671 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 70.0589 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -171.7842 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) -175.5521 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -49.5261 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 68.6308 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -166.6242 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) 78.4261 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) -42.5319 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 66.7127 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -48.237 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) -169.195 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -48.1981 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -163.1477 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) 75.8942 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -58.8875 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) -178.6564 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 60.6661 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 69.1368 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -50.632 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -171.3095 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -177.906 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 62.3252 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -58.3524 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -55.551 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -177.5866 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 65.3171 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 55.1066 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -69.665 -DE/DX = 0.0 ! ! D33 D(5,6,9,21) 173.2482 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 179.1331 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 54.3615 -DE/DX = 0.0 ! ! D36 D(7,6,9,21) -62.7253 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -65.6222 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 169.6063 -DE/DX = 0.0 ! ! D39 D(8,6,9,21) 52.5194 -DE/DX = 0.0 ! ! D40 D(6,9,11,12) 63.915 -DE/DX = 0.0 ! ! D41 D(6,9,11,13) -55.3349 -DE/DX = 0.0 ! ! D42 D(6,9,11,14) -175.835 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) -60.9745 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) 179.7756 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) 59.2754 -DE/DX = 0.0 ! ! D46 D(21,9,11,12) -176.2152 -DE/DX = 0.0 ! ! D47 D(21,9,11,13) 64.5349 -DE/DX = 0.0 ! ! D48 D(21,9,11,14) -55.9652 -DE/DX = 0.0 ! ! D49 D(6,9,21,22) -66.7714 -DE/DX = 0.0 ! ! D50 D(10,9,21,22) 52.927 -DE/DX = 0.0 ! ! D51 D(11,9,21,22) 169.7602 -DE/DX = 0.0 ! ! D52 D(9,21,22,23) -109.7284 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.786000 0.278536 1.960823 2 6 0 -1.206736 -0.589196 1.454981 3 1 0 -0.665185 -1.476854 1.781666 4 1 0 -2.248654 -0.686056 1.750802 5 6 0 -1.095583 -0.461012 -0.054750 6 6 0 0.340017 -0.427405 -0.573316 7 1 0 0.325380 -0.097808 -1.614733 8 1 0 0.701538 -1.455646 -0.571928 9 6 0 1.358922 0.414348 0.191346 10 1 0 1.382393 0.114186 1.243170 11 6 0 1.155394 1.912740 0.086094 12 1 0 0.208117 2.196477 0.539021 13 1 0 1.134279 2.224174 -0.957864 14 1 0 1.961247 2.439052 0.595140 15 6 0 -1.892071 -1.541249 -0.768977 16 1 0 -1.530747 -2.523144 -0.465349 17 1 0 -1.783633 -1.450708 -1.849420 18 1 0 -2.946332 -1.461992 -0.510472 19 8 0 -1.660986 0.846338 -0.464229 20 8 0 -2.881382 1.026778 -0.062485 21 8 0 2.660893 0.192289 -0.351157 22 8 0 3.040274 -1.154499 -0.078434 23 1 0 3.731742 -1.022529 0.577309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088969 0.000000 3 H 1.768641 1.089925 0.000000 4 H 1.764626 1.087422 1.770223 0.000000 5 C 2.169171 1.519235 2.142335 2.154121 0.000000 6 C 2.861490 2.555897 2.767257 3.488502 1.526757 7 H 3.763163 3.465831 3.797171 4.277677 2.141168 8 H 3.411009 2.915580 2.721725 3.832882 2.118116 9 C 2.783915 3.030920 3.194178 4.081348 2.617520 10 H 2.289970 2.691319 2.648389 3.752677 2.855838 11 C 3.155034 3.703133 4.204619 4.594838 3.274359 12 H 2.586172 3.255882 3.974945 3.976574 3.019014 13 H 3.998963 4.383745 4.943754 5.220206 3.605290 14 H 3.752370 4.466064 4.862130 5.368903 4.263441 15 C 3.462199 2.514375 2.831109 2.684734 1.520338 16 H 3.780260 2.744596 2.625451 2.966750 2.147172 17 H 4.301571 3.463248 3.799526 3.709790 2.161887 18 H 3.715343 2.766040 3.233844 2.490421 2.152886 19 O 2.639863 2.439359 3.381255 2.756801 1.482065 20 O 3.007369 2.778222 3.818455 2.573356 2.324362 21 O 4.151356 4.339517 4.289262 5.412336 3.824365 22 O 4.566456 4.550606 4.158642 5.615897 4.193661 23 H 4.900701 5.034546 4.581468 6.103724 4.900803 6 7 8 9 10 6 C 0.000000 7 H 1.092428 0.000000 8 H 1.089944 1.752900 0.000000 9 C 1.526900 2.142996 2.124057 0.000000 10 H 2.163213 3.054477 2.494498 1.094067 0.000000 11 C 2.564360 2.761166 3.461936 1.515810 2.150616 12 H 2.852972 3.148992 3.849114 2.149701 2.492125 13 H 2.794566 2.545073 3.725223 2.155602 3.059111 14 H 3.494317 3.741023 4.256476 2.150644 2.481938 15 C 2.502229 2.777754 2.602493 3.913507 4.184653 16 H 2.811323 3.263211 2.476693 4.172564 4.284966 17 H 2.680575 2.516615 2.794295 4.185548 4.694330 18 H 3.445927 3.712747 3.648394 4.748517 4.929246 19 O 2.374518 2.482080 3.300341 3.120295 3.565588 20 O 3.571136 3.735973 4.388540 4.291816 4.551630 21 O 2.412435 2.671217 2.569728 1.427847 2.045126 22 O 2.839887 3.293548 2.409131 2.315384 2.470783 23 H 3.630690 4.154932 3.269629 2.800689 2.693498 11 12 13 14 15 11 C 0.000000 12 H 1.087650 0.000000 13 H 1.089626 1.760457 0.000000 14 H 1.088821 1.770722 1.772532 0.000000 15 C 4.684894 4.482438 4.834551 5.705408 0.000000 16 H 5.215027 5.129058 5.466440 6.159711 1.089432 17 H 4.867944 4.793087 4.776384 5.927076 1.089639 18 H 5.344985 4.943317 5.517188 6.365914 1.088380 19 O 3.061383 2.514545 3.155252 4.096288 2.418025 20 O 4.135524 3.357828 4.284973 5.087046 2.841238 21 O 2.327589 3.290182 2.612892 2.536322 4.889705 22 O 3.603859 4.430734 3.977643 3.812035 4.995443 23 H 3.936327 4.772777 4.432229 3.888125 5.805931 16 17 18 19 20 16 H 0.000000 17 H 1.769103 0.000000 18 H 1.769735 1.773352 0.000000 19 O 3.371998 2.685185 2.642469 0.000000 20 O 3.819485 3.245940 2.529603 1.297429 0.000000 21 O 4.995644 4.969713 5.848334 4.372552 5.612176 22 O 4.787183 5.147253 6.010047 5.123869 6.310644 23 H 5.570707 6.040837 6.780345 5.801636 6.952871 21 22 23 21 O 0.000000 22 O 1.425533 0.000000 23 H 1.866694 0.962052 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.799411 0.403557 1.976176 2 6 0 -1.210831 -0.500918 1.530631 3 1 0 -0.660573 -1.358640 1.917240 4 1 0 -2.251980 -0.588009 1.832145 5 6 0 -1.099609 -0.474909 0.015696 6 6 0 0.336048 -0.462097 -0.503642 7 1 0 0.319009 -0.204488 -1.565125 8 1 0 0.708014 -1.484100 -0.432019 9 6 0 1.345634 0.440231 0.202023 10 1 0 1.371197 0.212788 1.271882 11 6 0 1.126962 1.925793 -0.005268 12 1 0 0.176433 2.230079 0.427037 13 1 0 1.103632 2.165043 -1.068048 14 1 0 1.926951 2.493815 0.466855 15 6 0 -1.884409 -1.609441 -0.623332 16 1 0 -1.513387 -2.564588 -0.253334 17 1 0 -1.775910 -1.591723 -1.707411 18 1 0 -2.939657 -1.523506 -0.371066 19 8 0 -1.677914 0.795612 -0.482157 20 8 0 -2.900450 0.990564 -0.093927 21 8 0 2.650293 0.194989 -0.323780 22 8 0 3.043111 -1.126106 0.040286 23 1 0 3.732601 -0.942647 0.685646 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2201440 0.7681548 0.6640898 ********************************************************************** 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 -- -19.36819 -19.31871 -19.31694 -19.31571 -10.36758 Alpha occ. eigenvalues -- -10.34978 -10.29359 -10.28990 -10.28700 -10.28139 Alpha occ. eigenvalues -- -1.30487 -1.24132 -1.02790 -0.99481 -0.89180 Alpha occ. eigenvalues -- -0.86052 -0.81148 -0.80106 -0.70521 -0.67283 Alpha occ. eigenvalues -- -0.63154 -0.61318 -0.60178 -0.59736 -0.56714 Alpha occ. eigenvalues -- -0.55687 -0.53189 -0.51920 -0.50793 -0.49231 Alpha occ. eigenvalues -- -0.48398 -0.48347 -0.47475 -0.45635 -0.44610 Alpha occ. eigenvalues -- -0.43639 -0.42800 -0.39380 -0.36287 -0.36181 Alpha occ. eigenvalues -- -0.35783 Alpha virt. eigenvalues -- 0.02590 0.03415 0.03833 0.03984 0.05232 Alpha virt. eigenvalues -- 0.05325 0.05495 0.06016 0.06614 0.07383 Alpha virt. eigenvalues -- 0.07932 0.08134 0.08730 0.09859 0.10062 Alpha virt. eigenvalues -- 0.10685 0.11187 0.11748 0.12099 0.12725 Alpha virt. eigenvalues -- 0.12904 0.13213 0.13370 0.13704 0.14016 Alpha virt. eigenvalues -- 0.14294 0.15019 0.15428 0.15702 0.16354 Alpha virt. eigenvalues -- 0.16581 0.16837 0.17038 0.18163 0.18378 Alpha virt. eigenvalues -- 0.18745 0.19023 0.19952 0.20045 0.21017 Alpha virt. eigenvalues -- 0.21250 0.22027 0.22148 0.22972 0.23060 Alpha virt. eigenvalues -- 0.23419 0.24013 0.24624 0.25132 0.25359 Alpha virt. eigenvalues -- 0.25959 0.26198 0.26392 0.27110 0.27488 Alpha virt. eigenvalues -- 0.27979 0.28631 0.29100 0.29703 0.30016 Alpha virt. eigenvalues -- 0.30113 0.30659 0.31437 0.31574 0.32374 Alpha virt. eigenvalues -- 0.32749 0.33095 0.33529 0.34046 0.34123 Alpha virt. eigenvalues -- 0.34738 0.35210 0.35732 0.36324 0.36777 Alpha virt. eigenvalues -- 0.37599 0.38164 0.38275 0.38372 0.38553 Alpha virt. eigenvalues -- 0.39185 0.39423 0.40077 0.40426 0.40640 Alpha virt. eigenvalues -- 0.40866 0.41287 0.41797 0.42417 0.42573 Alpha virt. eigenvalues -- 0.42947 0.43657 0.43738 0.44470 0.44693 Alpha virt. eigenvalues -- 0.45355 0.45820 0.45958 0.46430 0.46793 Alpha virt. eigenvalues -- 0.47914 0.48140 0.48583 0.49006 0.49361 Alpha virt. eigenvalues -- 0.50107 0.50586 0.51122 0.51759 0.51904 Alpha virt. eigenvalues -- 0.52497 0.53266 0.53300 0.53830 0.53917 Alpha virt. eigenvalues -- 0.54520 0.55301 0.55446 0.56098 0.56591 Alpha virt. eigenvalues -- 0.57276 0.57749 0.58253 0.58915 0.59372 Alpha virt. eigenvalues -- 0.59579 0.60746 0.60942 0.61309 0.61932 Alpha virt. eigenvalues -- 0.62833 0.63133 0.64001 0.64490 0.64888 Alpha virt. eigenvalues -- 0.65289 0.66773 0.67112 0.67631 0.68397 Alpha virt. eigenvalues -- 0.68672 0.69257 0.69733 0.70875 0.70988 Alpha virt. eigenvalues -- 0.72043 0.72904 0.73036 0.74243 0.74730 Alpha virt. eigenvalues -- 0.75565 0.76039 0.76535 0.76927 0.77899 Alpha virt. eigenvalues -- 0.78390 0.79117 0.79598 0.80045 0.80910 Alpha virt. eigenvalues -- 0.81176 0.81544 0.82274 0.83055 0.83337 Alpha virt. eigenvalues -- 0.83788 0.84417 0.85376 0.85543 0.85924 Alpha virt. eigenvalues -- 0.86944 0.87461 0.87754 0.88372 0.88816 Alpha virt. eigenvalues -- 0.89370 0.89612 0.89890 0.91680 0.91935 Alpha virt. eigenvalues -- 0.92263 0.92528 0.93302 0.93758 0.93978 Alpha virt. eigenvalues -- 0.94481 0.94852 0.95011 0.95799 0.95974 Alpha virt. eigenvalues -- 0.96508 0.97603 0.98081 0.98866 0.99248 Alpha virt. eigenvalues -- 0.99643 1.00238 1.00592 1.01174 1.02070 Alpha virt. eigenvalues -- 1.02613 1.02947 1.03574 1.04870 1.05760 Alpha virt. eigenvalues -- 1.05813 1.06188 1.07151 1.07882 1.08110 Alpha virt. eigenvalues -- 1.08840 1.09235 1.10308 1.11331 1.11422 Alpha virt. eigenvalues -- 1.11540 1.12433 1.12956 1.13258 1.13936 Alpha virt. eigenvalues -- 1.14940 1.15330 1.15841 1.16281 1.17499 Alpha virt. eigenvalues -- 1.17977 1.19016 1.19881 1.21428 1.21621 Alpha virt. eigenvalues -- 1.22195 1.22702 1.23600 1.23944 1.24700 Alpha virt. eigenvalues -- 1.25647 1.26707 1.27577 1.27945 1.28498 Alpha virt. eigenvalues -- 1.29464 1.30352 1.31087 1.31283 1.32440 Alpha virt. eigenvalues -- 1.33100 1.33959 1.34410 1.34879 1.35500 Alpha virt. eigenvalues -- 1.36298 1.36782 1.37239 1.38508 1.39624 Alpha virt. eigenvalues -- 1.40193 1.41386 1.42088 1.42408 1.42798 Alpha virt. eigenvalues -- 1.43531 1.44624 1.44841 1.45442 1.46098 Alpha virt. eigenvalues -- 1.46341 1.47515 1.47725 1.48180 1.49478 Alpha virt. eigenvalues -- 1.50062 1.51073 1.51887 1.52403 1.52755 Alpha virt. eigenvalues -- 1.53467 1.54126 1.54602 1.56411 1.56479 Alpha virt. eigenvalues -- 1.57647 1.57815 1.58366 1.58888 1.59310 Alpha virt. eigenvalues -- 1.59976 1.60563 1.61388 1.62497 1.63016 Alpha virt. eigenvalues -- 1.63159 1.63836 1.64751 1.65071 1.65909 Alpha virt. eigenvalues -- 1.66513 1.66614 1.67810 1.68084 1.68742 Alpha virt. eigenvalues -- 1.69050 1.69312 1.70251 1.71344 1.72070 Alpha virt. eigenvalues -- 1.73708 1.74300 1.75355 1.75837 1.76395 Alpha virt. eigenvalues -- 1.76906 1.77170 1.77831 1.78355 1.79138 Alpha virt. eigenvalues -- 1.80003 1.80841 1.81451 1.81669 1.83352 Alpha virt. eigenvalues -- 1.83850 1.84453 1.84814 1.85648 1.85965 Alpha virt. eigenvalues -- 1.87132 1.87672 1.88071 1.89544 1.89995 Alpha virt. eigenvalues -- 1.90833 1.91360 1.92364 1.93649 1.94013 Alpha virt. eigenvalues -- 1.95211 1.95956 1.96647 1.97615 1.98888 Alpha virt. eigenvalues -- 1.99514 2.00096 2.01320 2.02462 2.03609 Alpha virt. eigenvalues -- 2.04243 2.05256 2.05935 2.06352 2.07338 Alpha virt. eigenvalues -- 2.07983 2.08791 2.10398 2.10986 2.11852 Alpha virt. eigenvalues -- 2.12304 2.13279 2.14023 2.15126 2.16893 Alpha virt. eigenvalues -- 2.17133 2.17736 2.18365 2.19207 2.20626 Alpha virt. eigenvalues -- 2.21798 2.23124 2.23565 2.24040 2.24653 Alpha virt. eigenvalues -- 2.25336 2.26136 2.27234 2.28057 2.28631 Alpha virt. eigenvalues -- 2.30870 2.31526 2.31906 2.33191 2.33728 Alpha virt. eigenvalues -- 2.34893 2.35147 2.37142 2.37599 2.38170 Alpha virt. eigenvalues -- 2.39727 2.39892 2.41998 2.42474 2.43166 Alpha virt. eigenvalues -- 2.44689 2.45705 2.46680 2.48411 2.49649 Alpha virt. eigenvalues -- 2.51208 2.52399 2.53962 2.54920 2.56301 Alpha virt. eigenvalues -- 2.58248 2.59798 2.60774 2.62518 2.63000 Alpha virt. eigenvalues -- 2.63506 2.63893 2.66969 2.70231 2.71438 Alpha virt. eigenvalues -- 2.73332 2.74448 2.77011 2.77714 2.78584 Alpha virt. eigenvalues -- 2.79862 2.81787 2.82614 2.85487 2.86990 Alpha virt. eigenvalues -- 2.88284 2.90885 2.94229 2.96370 2.97260 Alpha virt. eigenvalues -- 2.99151 3.01194 3.01667 3.03788 3.06168 Alpha virt. eigenvalues -- 3.06602 3.08064 3.11427 3.14686 3.18069 Alpha virt. eigenvalues -- 3.18761 3.19231 3.21923 3.23526 3.25008 Alpha virt. eigenvalues -- 3.26541 3.27691 3.29512 3.30397 3.31918 Alpha virt. eigenvalues -- 3.33009 3.34167 3.35317 3.36882 3.37441 Alpha virt. eigenvalues -- 3.38354 3.39011 3.41659 3.42771 3.43670 Alpha virt. eigenvalues -- 3.44901 3.46063 3.48880 3.49082 3.49656 Alpha virt. eigenvalues -- 3.51646 3.51807 3.53778 3.54995 3.55942 Alpha virt. eigenvalues -- 3.56653 3.57889 3.59036 3.60486 3.60923 Alpha virt. eigenvalues -- 3.61484 3.62866 3.63272 3.65081 3.65658 Alpha virt. eigenvalues -- 3.66433 3.67822 3.68737 3.70613 3.70974 Alpha virt. eigenvalues -- 3.71495 3.71910 3.73122 3.73466 3.74882 Alpha virt. eigenvalues -- 3.76211 3.78472 3.79385 3.80447 3.81107 Alpha virt. eigenvalues -- 3.82196 3.82975 3.84092 3.85874 3.86557 Alpha virt. eigenvalues -- 3.87428 3.88362 3.89341 3.91046 3.92169 Alpha virt. eigenvalues -- 3.92763 3.93927 3.95317 3.96693 3.97433 Alpha virt. eigenvalues -- 3.98335 3.99398 4.01072 4.02847 4.04055 Alpha virt. eigenvalues -- 4.05412 4.05877 4.07414 4.07486 4.08081 Alpha virt. eigenvalues -- 4.09183 4.09610 4.10806 4.11918 4.12323 Alpha virt. eigenvalues -- 4.14064 4.16068 4.16789 4.17276 4.18679 Alpha virt. eigenvalues -- 4.19584 4.21124 4.22462 4.22854 4.24373 Alpha virt. eigenvalues -- 4.25894 4.28903 4.31272 4.31738 4.33282 Alpha virt. eigenvalues -- 4.34566 4.35818 4.36463 4.37756 4.39979 Alpha virt. eigenvalues -- 4.41718 4.42878 4.43801 4.44968 4.47064 Alpha virt. eigenvalues -- 4.47670 4.48349 4.49145 4.53021 4.54211 Alpha virt. eigenvalues -- 4.55093 4.56774 4.57347 4.59189 4.59568 Alpha virt. eigenvalues -- 4.60602 4.62514 4.63620 4.64485 4.65185 Alpha virt. eigenvalues -- 4.66605 4.67305 4.68979 4.69616 4.71131 Alpha virt. eigenvalues -- 4.73783 4.73877 4.75209 4.75269 4.77233 Alpha virt. eigenvalues -- 4.78610 4.79452 4.80511 4.82307 4.83587 Alpha virt. eigenvalues -- 4.83835 4.86383 4.87752 4.89341 4.90850 Alpha virt. eigenvalues -- 4.93160 4.95061 4.97690 4.97937 5.01512 Alpha virt. eigenvalues -- 5.01917 5.03519 5.04674 5.06142 5.06611 Alpha virt. eigenvalues -- 5.08040 5.08442 5.11278 5.12996 5.13239 Alpha virt. eigenvalues -- 5.14836 5.15796 5.17147 5.18099 5.19181 Alpha virt. eigenvalues -- 5.19927 5.20834 5.22718 5.24179 5.24781 Alpha virt. eigenvalues -- 5.25888 5.28727 5.28914 5.30548 5.31726 Alpha virt. eigenvalues -- 5.32383 5.34350 5.35045 5.37820 5.38388 Alpha virt. eigenvalues -- 5.40799 5.44466 5.46333 5.46657 5.50018 Alpha virt. eigenvalues -- 5.50871 5.52346 5.53196 5.55618 5.57706 Alpha virt. eigenvalues -- 5.59775 5.63899 5.66912 5.68266 5.70163 Alpha virt. eigenvalues -- 5.71472 5.74591 5.82439 5.83077 5.85966 Alpha virt. eigenvalues -- 5.86817 5.87948 5.90164 5.92064 5.95637 Alpha virt. eigenvalues -- 5.96911 5.97737 5.99671 6.01685 6.04193 Alpha virt. eigenvalues -- 6.05634 6.06921 6.08113 6.09257 6.11264 Alpha virt. eigenvalues -- 6.15421 6.16876 6.27735 6.28699 6.29839 Alpha virt. eigenvalues -- 6.30780 6.31878 6.33807 6.43319 6.45399 Alpha virt. eigenvalues -- 6.47917 6.48962 6.54037 6.54871 6.59481 Alpha virt. eigenvalues -- 6.61282 6.62400 6.64253 6.66048 6.66321 Alpha virt. eigenvalues -- 6.67433 6.70162 6.70974 6.73405 6.76013 Alpha virt. eigenvalues -- 6.77206 6.80960 6.82872 6.84901 6.85486 Alpha virt. eigenvalues -- 6.90152 6.91922 6.95384 6.96974 7.01309 Alpha virt. eigenvalues -- 7.02239 7.04758 7.09485 7.10836 7.12893 Alpha virt. eigenvalues -- 7.20949 7.21476 7.24161 7.26468 7.29852 Alpha virt. eigenvalues -- 7.35446 7.37885 7.45622 7.48574 7.52104 Alpha virt. eigenvalues -- 7.62271 7.73829 7.83907 7.85300 8.03019 Alpha virt. eigenvalues -- 8.23874 8.38009 8.43379 13.77106 15.02233 Alpha virt. eigenvalues -- 15.60355 16.11835 17.72508 17.82288 18.07257 Alpha virt. eigenvalues -- 18.18268 18.87669 19.76533 Beta occ. eigenvalues -- -19.35913 -19.31694 -19.31571 -19.30202 -10.36792 Beta occ. eigenvalues -- -10.34978 -10.29360 -10.28974 -10.28677 -10.28136 Beta occ. eigenvalues -- -1.27620 -1.24132 -1.02757 -0.97449 -0.87228 Beta occ. eigenvalues -- -0.85857 -0.81034 -0.80057 -0.70250 -0.66486 Beta occ. eigenvalues -- -0.63080 -0.61019 -0.59205 -0.56632 -0.55931 Beta occ. eigenvalues -- -0.54311 -0.52923 -0.50981 -0.50372 -0.48844 Beta occ. eigenvalues -- -0.48293 -0.47407 -0.46820 -0.45286 -0.43939 Beta occ. eigenvalues -- -0.43187 -0.42463 -0.39279 -0.35969 -0.34353 Beta virt. eigenvalues -- -0.02827 0.02596 0.03441 0.03870 0.03986 Beta virt. eigenvalues -- 0.05273 0.05336 0.05506 0.06073 0.06631 Beta virt. eigenvalues -- 0.07395 0.07990 0.08144 0.08753 0.09877 Beta virt. eigenvalues -- 0.10086 0.10718 0.11206 0.11776 0.12195 Beta virt. eigenvalues -- 0.12813 0.12984 0.13307 0.13386 0.13723 Beta virt. eigenvalues -- 0.14030 0.14339 0.15120 0.15456 0.15735 Beta virt. eigenvalues -- 0.16362 0.16635 0.16863 0.17066 0.18214 Beta virt. eigenvalues -- 0.18744 0.18815 0.19085 0.19988 0.20125 Beta virt. eigenvalues -- 0.21053 0.21260 0.22099 0.22512 0.22998 Beta virt. eigenvalues -- 0.23215 0.23465 0.24309 0.24738 0.25244 Beta virt. eigenvalues -- 0.25494 0.26050 0.26311 0.26606 0.27168 Beta virt. eigenvalues -- 0.27658 0.28079 0.28686 0.29144 0.29869 Beta virt. eigenvalues -- 0.30123 0.30228 0.30781 0.31566 0.31668 Beta virt. eigenvalues -- 0.32414 0.32849 0.33143 0.33553 0.34109 Beta virt. eigenvalues -- 0.34196 0.34774 0.35264 0.35760 0.36348 Beta virt. eigenvalues -- 0.36831 0.37636 0.38180 0.38292 0.38418 Beta virt. eigenvalues -- 0.38574 0.39204 0.39500 0.40102 0.40448 Beta virt. eigenvalues -- 0.40661 0.40903 0.41326 0.41827 0.42485 Beta virt. eigenvalues -- 0.42580 0.43001 0.43700 0.43760 0.44508 Beta virt. eigenvalues -- 0.44716 0.45404 0.45858 0.46013 0.46472 Beta virt. eigenvalues -- 0.46821 0.47954 0.48157 0.48644 0.49054 Beta virt. eigenvalues -- 0.49358 0.50155 0.50648 0.51148 0.51786 Beta virt. eigenvalues -- 0.51907 0.52520 0.53291 0.53314 0.53870 Beta virt. eigenvalues -- 0.53998 0.54537 0.55322 0.55477 0.56137 Beta virt. eigenvalues -- 0.56619 0.57307 0.57771 0.58268 0.58969 Beta virt. eigenvalues -- 0.59391 0.59654 0.60795 0.61001 0.61346 Beta virt. eigenvalues -- 0.61968 0.62855 0.63162 0.64066 0.64526 Beta virt. eigenvalues -- 0.65015 0.65328 0.66801 0.67165 0.67705 Beta virt. eigenvalues -- 0.68445 0.68800 0.69292 0.69849 0.70899 Beta virt. eigenvalues -- 0.71035 0.72111 0.72962 0.73077 0.74293 Beta virt. eigenvalues -- 0.74814 0.75701 0.76101 0.76663 0.76962 Beta virt. eigenvalues -- 0.78048 0.78509 0.79159 0.79627 0.80061 Beta virt. eigenvalues -- 0.81009 0.81184 0.81603 0.82298 0.83281 Beta virt. eigenvalues -- 0.83377 0.83949 0.84540 0.85419 0.85698 Beta virt. eigenvalues -- 0.86010 0.86962 0.87479 0.87788 0.88433 Beta virt. eigenvalues -- 0.88861 0.89434 0.89645 0.89947 0.91767 Beta virt. eigenvalues -- 0.92071 0.92308 0.92629 0.93353 0.93825 Beta virt. eigenvalues -- 0.94083 0.94561 0.94897 0.95082 0.95839 Beta virt. eigenvalues -- 0.96099 0.96545 0.97651 0.98237 0.98887 Beta virt. eigenvalues -- 0.99304 0.99681 1.00307 1.00624 1.01198 Beta virt. eigenvalues -- 1.02182 1.02657 1.03076 1.03689 1.04924 Beta virt. eigenvalues -- 1.05840 1.05906 1.06243 1.07241 1.07972 Beta virt. eigenvalues -- 1.08251 1.08976 1.09300 1.10336 1.11377 Beta virt. eigenvalues -- 1.11489 1.11704 1.12464 1.12972 1.13312 Beta virt. eigenvalues -- 1.13966 1.14957 1.15353 1.15889 1.16328 Beta virt. eigenvalues -- 1.17527 1.17994 1.19039 1.19890 1.21440 Beta virt. eigenvalues -- 1.21650 1.22208 1.22771 1.23668 1.23947 Beta virt. eigenvalues -- 1.24748 1.25680 1.26761 1.27633 1.28012 Beta virt. eigenvalues -- 1.28534 1.29493 1.30404 1.31108 1.31338 Beta virt. eigenvalues -- 1.32491 1.33130 1.34045 1.34533 1.34944 Beta virt. eigenvalues -- 1.35587 1.36322 1.36852 1.37272 1.38575 Beta virt. eigenvalues -- 1.39706 1.40243 1.41459 1.42139 1.42492 Beta virt. eigenvalues -- 1.42856 1.43609 1.44724 1.44938 1.45528 Beta virt. eigenvalues -- 1.46183 1.46407 1.47582 1.47765 1.48238 Beta virt. eigenvalues -- 1.49727 1.50244 1.51118 1.51910 1.52456 Beta virt. eigenvalues -- 1.52771 1.53670 1.54305 1.54770 1.56499 Beta virt. eigenvalues -- 1.56555 1.57720 1.57878 1.58409 1.58911 Beta virt. eigenvalues -- 1.59347 1.60019 1.60653 1.61457 1.62536 Beta virt. eigenvalues -- 1.63052 1.63206 1.64053 1.64788 1.65135 Beta virt. eigenvalues -- 1.65967 1.66567 1.66657 1.67853 1.68151 Beta virt. eigenvalues -- 1.68774 1.69096 1.69546 1.70324 1.71386 Beta virt. eigenvalues -- 1.72199 1.73761 1.74427 1.75401 1.75873 Beta virt. eigenvalues -- 1.76526 1.76994 1.77277 1.77862 1.78394 Beta virt. eigenvalues -- 1.79208 1.80063 1.80885 1.81493 1.81741 Beta virt. eigenvalues -- 1.83426 1.83876 1.84501 1.84893 1.85720 Beta virt. eigenvalues -- 1.86100 1.87199 1.87749 1.88150 1.89661 Beta virt. eigenvalues -- 1.90096 1.90962 1.91421 1.92539 1.93812 Beta virt. eigenvalues -- 1.94152 1.95275 1.96094 1.96756 1.97823 Beta virt. eigenvalues -- 1.99017 1.99653 2.00138 2.01389 2.02697 Beta virt. eigenvalues -- 2.03770 2.04384 2.05381 2.06068 2.06442 Beta virt. eigenvalues -- 2.07485 2.08276 2.08885 2.10503 2.11208 Beta virt. eigenvalues -- 2.12079 2.12422 2.13414 2.14163 2.15285 Beta virt. eigenvalues -- 2.17057 2.17262 2.17964 2.18508 2.19352 Beta virt. eigenvalues -- 2.20715 2.22322 2.23295 2.24180 2.24597 Beta virt. eigenvalues -- 2.24845 2.25769 2.26531 2.27641 2.28565 Beta virt. eigenvalues -- 2.28813 2.31151 2.31721 2.32100 2.33397 Beta virt. eigenvalues -- 2.34087 2.35158 2.35416 2.37484 2.37858 Beta virt. eigenvalues -- 2.38635 2.39889 2.40069 2.42151 2.42715 Beta virt. eigenvalues -- 2.43358 2.44846 2.45875 2.46828 2.48609 Beta virt. eigenvalues -- 2.49865 2.51561 2.52579 2.54143 2.55153 Beta virt. eigenvalues -- 2.56384 2.58585 2.60133 2.60860 2.62826 Beta virt. eigenvalues -- 2.63469 2.63783 2.64066 2.67202 2.70588 Beta virt. eigenvalues -- 2.71649 2.73659 2.74661 2.77169 2.77860 Beta virt. eigenvalues -- 2.78866 2.79980 2.82004 2.82818 2.85654 Beta virt. eigenvalues -- 2.87291 2.88425 2.91063 2.94343 2.96686 Beta virt. eigenvalues -- 2.97374 2.99427 3.01423 3.01911 3.04084 Beta virt. eigenvalues -- 3.06306 3.06776 3.08216 3.11563 3.14862 Beta virt. eigenvalues -- 3.18249 3.18918 3.19477 3.22054 3.23683 Beta virt. eigenvalues -- 3.25317 3.26686 3.27798 3.29638 3.30796 Beta virt. eigenvalues -- 3.32322 3.33066 3.34408 3.35428 3.37011 Beta virt. eigenvalues -- 3.37651 3.38538 3.39181 3.41720 3.42936 Beta virt. eigenvalues -- 3.43893 3.45006 3.46239 3.48925 3.49180 Beta virt. eigenvalues -- 3.49809 3.51719 3.51956 3.53826 3.55083 Beta virt. eigenvalues -- 3.56036 3.56694 3.57924 3.59084 3.60559 Beta virt. eigenvalues -- 3.61098 3.61554 3.62912 3.63376 3.65180 Beta virt. eigenvalues -- 3.65709 3.66466 3.67860 3.68782 3.70695 Beta virt. eigenvalues -- 3.71098 3.71554 3.71950 3.73236 3.73517 Beta virt. eigenvalues -- 3.74966 3.76265 3.78537 3.79454 3.80511 Beta virt. eigenvalues -- 3.81144 3.82236 3.83050 3.84129 3.85937 Beta virt. eigenvalues -- 3.86651 3.87520 3.88438 3.89396 3.91112 Beta virt. eigenvalues -- 3.92196 3.92799 3.93945 3.95391 3.96778 Beta virt. eigenvalues -- 3.97466 3.98411 3.99507 4.01151 4.02959 Beta virt. eigenvalues -- 4.04081 4.05473 4.05946 4.07449 4.07521 Beta virt. eigenvalues -- 4.08140 4.09248 4.09674 4.10856 4.11966 Beta virt. eigenvalues -- 4.12389 4.14134 4.16145 4.16823 4.17366 Beta virt. eigenvalues -- 4.18718 4.19742 4.21157 4.22617 4.22913 Beta virt. eigenvalues -- 4.24500 4.25947 4.28973 4.31416 4.31993 Beta virt. eigenvalues -- 4.33317 4.34609 4.35856 4.36523 4.37916 Beta virt. eigenvalues -- 4.40136 4.41781 4.42929 4.43833 4.45152 Beta virt. eigenvalues -- 4.47347 4.47901 4.48397 4.49411 4.53126 Beta virt. eigenvalues -- 4.54506 4.55324 4.56857 4.57378 4.59458 Beta virt. eigenvalues -- 4.59902 4.60708 4.62815 4.63696 4.64736 Beta virt. eigenvalues -- 4.65298 4.66694 4.67367 4.69285 4.69669 Beta virt. eigenvalues -- 4.71773 4.73818 4.74399 4.75280 4.76188 Beta virt. eigenvalues -- 4.77512 4.78784 4.80081 4.80676 4.82516 Beta virt. eigenvalues -- 4.83975 4.84077 4.86636 4.87871 4.89471 Beta virt. eigenvalues -- 4.90980 4.93448 4.95395 4.98004 4.98180 Beta virt. eigenvalues -- 5.01598 5.02084 5.03553 5.04715 5.06192 Beta virt. eigenvalues -- 5.06702 5.08132 5.08514 5.11314 5.13046 Beta virt. eigenvalues -- 5.13382 5.14880 5.15851 5.17263 5.18136 Beta virt. eigenvalues -- 5.19245 5.19994 5.20920 5.22736 5.24261 Beta virt. eigenvalues -- 5.24812 5.25959 5.28783 5.29009 5.30602 Beta virt. eigenvalues -- 5.31785 5.32439 5.34417 5.35144 5.37957 Beta virt. eigenvalues -- 5.38444 5.40855 5.44538 5.46382 5.46714 Beta virt. eigenvalues -- 5.50079 5.50933 5.52411 5.53272 5.55642 Beta virt. eigenvalues -- 5.57746 5.59869 5.63936 5.66939 5.68329 Beta virt. eigenvalues -- 5.70204 5.71488 5.74615 5.83127 5.83393 Beta virt. eigenvalues -- 5.86190 5.86857 5.88002 5.90377 5.92227 Beta virt. eigenvalues -- 5.95724 5.97112 5.98057 5.99956 6.02089 Beta virt. eigenvalues -- 6.04502 6.05760 6.07805 6.08477 6.10188 Beta virt. eigenvalues -- 6.11823 6.15992 6.17078 6.28365 6.30364 Beta virt. eigenvalues -- 6.31249 6.32373 6.33600 6.36900 6.43929 Beta virt. eigenvalues -- 6.45597 6.48134 6.50126 6.54906 6.56361 Beta virt. eigenvalues -- 6.59603 6.62201 6.62839 6.65138 6.66191 Beta virt. eigenvalues -- 6.67000 6.67919 6.70752 6.72847 6.74904 Beta virt. eigenvalues -- 6.76614 6.77569 6.81478 6.83605 6.89405 Beta virt. eigenvalues -- 6.89756 6.90771 6.92188 6.96531 6.97410 Beta virt. eigenvalues -- 7.01525 7.02594 7.08595 7.10154 7.12398 Beta virt. eigenvalues -- 7.13352 7.21039 7.23305 7.26531 7.27531 Beta virt. eigenvalues -- 7.31051 7.35626 7.40560 7.47139 7.48781 Beta virt. eigenvalues -- 7.55026 7.62286 7.73842 7.84383 7.85977 Beta virt. eigenvalues -- 8.04304 8.23883 8.38013 8.44404 13.79909 Beta virt. eigenvalues -- 15.02234 15.60375 16.13138 17.72513 17.82302 Beta virt. eigenvalues -- 18.07287 18.18274 18.87690 19.76564 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.547430 0.406811 -0.036794 -0.035011 -0.114677 -0.112432 2 C 0.406811 7.251527 0.337505 0.564589 -0.924370 -0.028260 3 H -0.036794 0.337505 0.378951 -0.004111 0.042715 0.023268 4 H -0.035011 0.564589 -0.004111 0.490474 -0.227183 0.050050 5 C -0.114677 -0.924370 0.042715 -0.227183 7.462375 -0.897418 6 C -0.112432 -0.028260 0.023268 0.050050 -0.897418 7.230141 7 H 0.015328 0.092849 0.013743 0.008039 -0.372035 0.242179 8 H -0.006512 0.028217 0.006425 0.002030 -0.122423 0.420689 9 C -0.013311 -0.139190 -0.016754 0.011180 0.136743 -0.136023 10 H -0.011301 0.004986 -0.003958 0.003703 0.093339 -0.121649 11 C -0.004088 -0.031861 -0.001626 -0.003506 -0.008543 0.057848 12 H 0.014804 -0.017411 -0.000146 -0.003557 0.005669 -0.018792 13 H -0.002179 -0.000740 0.000381 -0.000325 0.022266 -0.018767 14 H -0.001980 0.000083 -0.000466 0.000016 -0.010870 0.006095 15 C 0.026218 -0.220323 -0.045709 -0.064613 -0.510732 -0.198736 16 H 0.003111 -0.049785 -0.011516 -0.006709 0.022290 -0.032406 17 H 0.000627 0.011586 -0.003857 0.002300 -0.093335 -0.023513 18 H -0.004354 -0.069976 -0.002099 -0.016652 -0.034739 -0.008145 19 O 0.010535 0.152371 0.001698 0.013053 -0.392949 0.098966 20 O 0.013391 0.016914 0.001839 0.023719 -0.251678 0.019821 21 O 0.004413 0.009937 0.002095 -0.000581 -0.029234 0.093766 22 O -0.001000 0.004501 -0.001713 -0.000271 -0.025398 0.113114 23 H 0.000055 0.000478 0.000420 -0.000089 0.011381 -0.002191 7 8 9 10 11 12 1 H 0.015328 -0.006512 -0.013311 -0.011301 -0.004088 0.014804 2 C 0.092849 0.028217 -0.139190 0.004986 -0.031861 -0.017411 3 H 0.013743 0.006425 -0.016754 -0.003958 -0.001626 -0.000146 4 H 0.008039 0.002030 0.011180 0.003703 -0.003506 -0.003557 5 C -0.372035 -0.122423 0.136743 0.093339 -0.008543 0.005669 6 C 0.242179 0.420689 -0.136023 -0.121649 0.057848 -0.018792 7 H 1.126068 0.054572 -0.244668 -0.006217 -0.083267 0.033430 8 H 0.054572 0.583423 -0.171179 -0.019326 0.016315 0.003101 9 C -0.244668 -0.171179 6.286745 0.261010 -0.170921 0.019469 10 H -0.006217 -0.019326 0.261010 0.673087 -0.070829 0.009929 11 C -0.083267 0.016315 -0.170921 -0.070829 6.173105 0.291981 12 H 0.033430 0.003101 0.019469 0.009929 0.291981 0.391389 13 H -0.045316 -0.000939 -0.042343 0.001936 0.421209 -0.041193 14 H -0.017358 -0.000902 -0.030840 -0.046673 0.467409 -0.043754 15 C -0.152634 -0.046310 0.039136 0.001638 -0.001173 -0.002620 16 H -0.008886 -0.014441 0.011823 0.000793 0.001969 0.000899 17 H -0.047083 -0.017096 0.008961 0.000478 -0.002649 -0.002042 18 H -0.013679 0.000990 0.000625 -0.000507 0.002000 0.000360 19 O -0.001821 0.010641 -0.004552 -0.007390 -0.032978 -0.021020 20 O -0.002262 -0.003843 -0.003513 -0.001394 0.007325 0.019310 21 O 0.088897 0.042884 -0.335208 -0.088948 0.000315 -0.006308 22 O -0.044662 -0.084560 -0.107074 0.036110 -0.013878 -0.002642 23 H 0.001955 0.004976 -0.013754 0.024550 -0.002021 0.000637 13 14 15 16 17 18 1 H -0.002179 -0.001980 0.026218 0.003111 0.000627 -0.004354 2 C -0.000740 0.000083 -0.220323 -0.049785 0.011586 -0.069976 3 H 0.000381 -0.000466 -0.045709 -0.011516 -0.003857 -0.002099 4 H -0.000325 0.000016 -0.064613 -0.006709 0.002300 -0.016652 5 C 0.022266 -0.010870 -0.510732 0.022290 -0.093335 -0.034739 6 C -0.018767 0.006095 -0.198736 -0.032406 -0.023513 -0.008145 7 H -0.045316 -0.017358 -0.152634 -0.008886 -0.047083 -0.013679 8 H -0.000939 -0.000902 -0.046310 -0.014441 -0.017096 0.000990 9 C -0.042343 -0.030840 0.039136 0.011823 0.008961 0.000625 10 H 0.001936 -0.046673 0.001638 0.000793 0.000478 -0.000507 11 C 0.421209 0.467409 -0.001173 0.001969 -0.002649 0.002000 12 H -0.041193 -0.043754 -0.002620 0.000899 -0.002042 0.000360 13 H 0.429432 0.031416 -0.001328 -0.000105 -0.000341 0.000347 14 H 0.031416 0.438537 0.000615 -0.000131 0.000022 0.000210 15 C -0.001328 0.000615 7.256121 0.455528 0.485636 0.460403 16 H -0.000105 -0.000131 0.455528 0.392361 -0.005622 0.006761 17 H -0.000341 0.000022 0.485636 -0.005622 0.443346 -0.017349 18 H 0.000347 0.000210 0.460403 0.006761 -0.017349 0.402118 19 O -0.001194 0.000407 0.029435 -0.013781 0.041356 -0.011673 20 O -0.001467 -0.000078 0.048215 -0.000727 0.003686 -0.003063 21 O 0.002453 0.027992 0.000358 0.000319 -0.001114 -0.000077 22 O -0.002338 0.001456 0.002720 -0.000690 0.000893 0.000470 23 H -0.000646 -0.001457 -0.000861 -0.000211 0.000087 0.000002 19 20 21 22 23 1 H 0.010535 0.013391 0.004413 -0.001000 0.000055 2 C 0.152371 0.016914 0.009937 0.004501 0.000478 3 H 0.001698 0.001839 0.002095 -0.001713 0.000420 4 H 0.013053 0.023719 -0.000581 -0.000271 -0.000089 5 C -0.392949 -0.251678 -0.029234 -0.025398 0.011381 6 C 0.098966 0.019821 0.093766 0.113114 -0.002191 7 H -0.001821 -0.002262 0.088897 -0.044662 0.001955 8 H 0.010641 -0.003843 0.042884 -0.084560 0.004976 9 C -0.004552 -0.003513 -0.335208 -0.107074 -0.013754 10 H -0.007390 -0.001394 -0.088948 0.036110 0.024550 11 C -0.032978 0.007325 0.000315 -0.013878 -0.002021 12 H -0.021020 0.019310 -0.006308 -0.002642 0.000637 13 H -0.001194 -0.001467 0.002453 -0.002338 -0.000646 14 H 0.000407 -0.000078 0.027992 0.001456 -0.001457 15 C 0.029435 0.048215 0.000358 0.002720 -0.000861 16 H -0.013781 -0.000727 0.000319 -0.000690 -0.000211 17 H 0.041356 0.003686 -0.001114 0.000893 0.000087 18 H -0.011673 -0.003063 -0.000077 0.000470 0.000002 19 O 8.733933 -0.334125 0.004545 0.000874 -0.000173 20 O -0.334125 8.936061 -0.000023 0.000052 0.000012 21 O 0.004545 -0.000023 8.856380 -0.130424 -0.003739 22 O 0.000874 0.000052 -0.130424 8.388684 0.180063 23 H -0.000173 0.000012 -0.003739 0.180063 0.652039 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.003323 -0.015934 0.000456 -0.005220 0.007905 -0.006225 2 C -0.015934 -0.073855 0.011359 -0.004160 0.045394 0.002078 3 H 0.000456 0.011359 -0.003154 0.004104 -0.006779 0.004871 4 H -0.005220 -0.004160 0.004104 0.002801 -0.001296 0.004896 5 C 0.007905 0.045394 -0.006779 -0.001296 -0.014065 -0.093075 6 C -0.006225 0.002078 0.004871 0.004896 -0.093075 0.141523 7 H -0.001327 -0.008676 0.000880 -0.000019 -0.026334 0.013671 8 H 0.001163 0.002772 -0.001562 0.000054 0.008732 -0.018847 9 C 0.004275 0.007822 -0.002225 -0.001078 -0.011076 -0.012771 10 H 0.001272 0.004458 -0.000613 0.000235 -0.003185 -0.000146 11 C 0.000886 0.004260 -0.000307 0.000200 -0.001758 -0.000325 12 H 0.000157 0.000699 0.000002 -0.000103 -0.002003 -0.000483 13 H 0.000237 0.001080 0.000050 0.000051 -0.002221 0.001073 14 H -0.000228 -0.000329 0.000039 -0.000001 0.000062 -0.000545 15 C 0.011342 0.038757 -0.006506 -0.002866 0.049113 -0.042529 16 H 0.000074 -0.003477 0.000478 -0.000763 -0.007954 -0.001629 17 H 0.000242 0.003787 0.000123 0.000408 0.002372 0.008847 18 H 0.001107 0.007155 -0.000933 0.000176 0.004709 -0.004636 19 O 0.003537 -0.015479 -0.002391 -0.003950 0.056068 0.011783 20 O -0.007313 -0.009577 0.002480 0.004658 -0.008237 0.004401 21 O 0.000008 -0.000315 -0.000093 -0.000038 0.001392 -0.002395 22 O -0.000128 -0.000240 0.000053 -0.000012 -0.000141 0.001158 23 H -0.000016 -0.000045 0.000014 -0.000004 0.000030 0.000052 7 8 9 10 11 12 1 H -0.001327 0.001163 0.004275 0.001272 0.000886 0.000157 2 C -0.008676 0.002772 0.007822 0.004458 0.004260 0.000699 3 H 0.000880 -0.001562 -0.002225 -0.000613 -0.000307 0.000002 4 H -0.000019 0.000054 -0.001078 0.000235 0.000200 -0.000103 5 C -0.026334 0.008732 -0.011076 -0.003185 -0.001758 -0.002003 6 C 0.013671 -0.018847 -0.012771 -0.000146 -0.000325 -0.000483 7 H 0.003469 -0.006155 0.011370 0.000011 -0.000046 0.000514 8 H -0.006155 0.013157 -0.001869 0.001923 0.000568 0.000072 9 C 0.011370 -0.001869 0.013842 -0.004349 -0.001518 0.000481 10 H 0.000011 0.001923 -0.004349 0.001729 0.000301 0.000051 11 C -0.000046 0.000568 -0.001518 0.000301 0.001065 0.000023 12 H 0.000514 0.000072 0.000481 0.000051 0.000023 -0.002176 13 H 0.001785 -0.000246 -0.000253 -0.000632 -0.000677 -0.000353 14 H 0.000173 -0.000341 0.001835 -0.000370 -0.001857 0.000313 15 C 0.009920 -0.001099 -0.002490 -0.001120 -0.001053 0.000703 16 H -0.000584 0.000288 0.000431 0.000120 0.000012 0.000065 17 H 0.001840 0.000401 -0.001420 -0.000197 -0.000121 -0.000086 18 H 0.000766 -0.000345 -0.000016 -0.000144 -0.000105 0.000024 19 O -0.000750 0.001831 -0.002180 0.001033 0.000404 0.001988 20 O 0.000521 -0.000895 0.000315 0.000055 0.000910 -0.000438 21 O -0.000916 0.001313 0.000042 0.000542 0.000287 -0.000006 22 O 0.000141 -0.000740 0.000316 -0.000214 -0.000213 -0.000040 23 H 0.000001 -0.000032 -0.000014 -0.000078 0.000019 0.000001 13 14 15 16 17 18 1 H 0.000237 -0.000228 0.011342 0.000074 0.000242 0.001107 2 C 0.001080 -0.000329 0.038757 -0.003477 0.003787 0.007155 3 H 0.000050 0.000039 -0.006506 0.000478 0.000123 -0.000933 4 H 0.000051 -0.000001 -0.002866 -0.000763 0.000408 0.000176 5 C -0.002221 0.000062 0.049113 -0.007954 0.002372 0.004709 6 C 0.001073 -0.000545 -0.042529 -0.001629 0.008847 -0.004636 7 H 0.001785 0.000173 0.009920 -0.000584 0.001840 0.000766 8 H -0.000246 -0.000341 -0.001099 0.000288 0.000401 -0.000345 9 C -0.000253 0.001835 -0.002490 0.000431 -0.001420 -0.000016 10 H -0.000632 -0.000370 -0.001120 0.000120 -0.000197 -0.000144 11 C -0.000677 -0.001857 -0.001053 0.000012 -0.000121 -0.000105 12 H -0.000353 0.000313 0.000703 0.000065 -0.000086 0.000024 13 H 0.000295 0.000575 -0.000516 -0.000056 -0.000014 0.000003 14 H 0.000575 0.001187 -0.000056 -0.000013 0.000002 0.000016 15 C -0.000516 -0.000056 -0.005896 0.012171 -0.016838 -0.004361 16 H -0.000056 -0.000013 0.012171 -0.001003 0.000414 0.001598 17 H -0.000014 0.000002 -0.016838 0.000414 0.003186 -0.001898 18 H 0.000003 0.000016 -0.004361 0.001598 -0.001898 -0.004441 19 O -0.000242 -0.000955 -0.048596 0.000730 0.003788 -0.007017 20 O 0.000255 0.000183 0.009727 0.001053 -0.004701 0.004850 21 O 0.000100 -0.000088 0.000130 0.000070 -0.000032 -0.000005 22 O 0.000092 0.000063 0.000095 -0.000025 0.000001 0.000013 23 H 0.000005 0.000007 0.000025 -0.000002 0.000002 0.000003 19 20 21 22 23 1 H 0.003537 -0.007313 0.000008 -0.000128 -0.000016 2 C -0.015479 -0.009577 -0.000315 -0.000240 -0.000045 3 H -0.002391 0.002480 -0.000093 0.000053 0.000014 4 H -0.003950 0.004658 -0.000038 -0.000012 -0.000004 5 C 0.056068 -0.008237 0.001392 -0.000141 0.000030 6 C 0.011783 0.004401 -0.002395 0.001158 0.000052 7 H -0.000750 0.000521 -0.000916 0.000141 0.000001 8 H 0.001831 -0.000895 0.001313 -0.000740 -0.000032 9 C -0.002180 0.000315 0.000042 0.000316 -0.000014 10 H 0.001033 0.000055 0.000542 -0.000214 -0.000078 11 C 0.000404 0.000910 0.000287 -0.000213 0.000019 12 H 0.001988 -0.000438 -0.000006 -0.000040 0.000001 13 H -0.000242 0.000255 0.000100 0.000092 0.000005 14 H -0.000955 0.000183 -0.000088 0.000063 0.000007 15 C -0.048596 0.009727 0.000130 0.000095 0.000025 16 H 0.000730 0.001053 0.000070 -0.000025 -0.000002 17 H 0.003788 -0.004701 -0.000032 0.000001 0.000002 18 H -0.007017 0.004850 -0.000005 0.000013 0.000003 19 O 0.464709 -0.172533 0.000026 -0.000090 -0.000009 20 O -0.172533 0.881189 -0.000086 0.000006 -0.000002 21 O 0.000026 -0.000086 0.000437 -0.000408 0.000023 22 O -0.000090 0.000006 -0.000408 0.000231 -0.000010 23 H -0.000009 -0.000002 0.000023 -0.000010 0.000006 Mulliken charges and spin densities: 1 2 1 H 0.300915 -0.000405 2 C -1.400437 -0.002464 3 H 0.319708 0.000344 4 H 0.193454 -0.001927 5 C 2.218804 -0.002344 6 C -0.757604 0.010748 7 H 0.362828 0.000254 8 H 0.313267 0.000144 9 C 0.653639 -0.000530 10 H 0.266633 0.000685 11 C -1.012137 0.000957 12 H 0.368508 -0.000597 13 H 0.249778 0.000389 14 H 0.180252 -0.000327 15 C -1.560986 -0.001944 16 H 0.249155 0.001998 17 H 0.215024 0.000104 18 H 0.308025 -0.003479 19 O -0.276157 0.291704 20 O -0.488173 0.706821 21 O -0.538698 -0.000013 22 O -0.314287 -0.000092 23 H 0.148488 -0.000024 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.586361 -0.004452 5 C 2.218804 -0.002344 6 C -0.081509 0.011145 9 C 0.920272 0.000154 11 C -0.213598 0.000421 15 C -0.788782 -0.003321 19 O -0.276157 0.291704 20 O -0.488173 0.706821 21 O -0.538698 -0.000013 22 O -0.165799 -0.000116 Electronic spatial extent (au): = 1777.4381 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3779 Y= -1.4563 Z= 2.0096 Tot= 2.8386 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.2203 YY= -61.5495 ZZ= -59.2669 XY= 5.0465 XZ= 4.9563 YZ= -0.0562 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8747 YY= 0.7961 ZZ= 3.0787 XY= 5.0465 XZ= 4.9563 YZ= -0.0562 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 44.1367 YYY= 1.6949 ZZZ= -3.0780 XYY= 4.6977 XXY= -16.1061 XXZ= 23.1805 XZZ= 3.2439 YZZ= 0.2231 YYZ= 1.7261 XYZ= -5.4996 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1340.5419 YYYY= -520.3248 ZZZZ= -251.3491 XXXY= -23.2766 XXXZ= 80.5166 YYYX= -14.3919 YYYZ= -4.2109 ZZZX= 7.9388 ZZZY= -2.7908 XXYY= -335.1242 XXZZ= -265.9953 YYZZ= -128.1029 XXYZ= -12.2114 YYXZ= 4.1715 ZZXY= -9.6698 N-N= 5.995758834063D+02 E-N=-2.457036600801D+03 KE= 5.340864712062D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00025 -1.10882 -0.39565 -0.36986 2 C(13) 0.00237 2.66922 0.95244 0.89036 3 H(1) -0.00047 -2.11777 -0.75567 -0.70641 4 H(1) -0.00006 -0.24840 -0.08863 -0.08286 5 C(13) -0.00954 -10.72301 -3.82624 -3.57681 6 C(13) -0.00086 -0.97233 -0.34695 -0.32433 7 H(1) -0.00015 -0.65558 -0.23393 -0.21868 8 H(1) -0.00042 -1.87874 -0.67038 -0.62668 9 C(13) -0.00022 -0.24468 -0.08731 -0.08162 10 H(1) 0.00006 0.25264 0.09015 0.08427 11 C(13) 0.00107 1.20355 0.42946 0.40146 12 H(1) 0.00015 0.66203 0.23623 0.22083 13 H(1) -0.00003 -0.13399 -0.04781 -0.04469 14 H(1) 0.00013 0.59666 0.21290 0.19903 15 C(13) 0.00388 4.36429 1.55729 1.45577 16 H(1) -0.00028 -1.26264 -0.45054 -0.42117 17 H(1) -0.00022 -0.97758 -0.34882 -0.32609 18 H(1) -0.00019 -0.85267 -0.30425 -0.28442 19 O(17) 0.03974 -24.09214 -8.59667 -8.03627 20 O(17) 0.03994 -24.20926 -8.63847 -8.07534 21 O(17) 0.00001 -0.00716 -0.00255 -0.00239 22 O(17) -0.00009 0.05295 0.01889 0.01766 23 H(1) 0.00000 -0.01308 -0.00467 -0.00436 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000606 -0.005045 0.005651 2 Atom -0.007789 -0.006886 0.014675 3 Atom -0.001073 0.000858 0.000215 4 Atom -0.005436 0.000537 0.004899 5 Atom 0.000078 0.006692 -0.006770 6 Atom 0.005211 -0.001270 -0.003941 7 Atom 0.005723 -0.003043 -0.002680 8 Atom 0.002059 0.000297 -0.002356 9 Atom 0.005276 -0.002652 -0.002624 10 Atom 0.003083 -0.001939 -0.001143 11 Atom 0.006620 -0.003054 -0.003565 12 Atom 0.006626 -0.001658 -0.004968 13 Atom 0.003892 -0.001711 -0.002181 14 Atom 0.002252 -0.000931 -0.001321 15 Atom -0.000149 0.015756 -0.015606 16 Atom -0.002186 0.005819 -0.003633 17 Atom -0.004943 0.005631 -0.000688 18 Atom -0.005933 0.014971 -0.009037 19 Atom -0.579998 -0.219328 0.799326 20 Atom -1.011689 -0.448889 1.460578 21 Atom 0.002068 -0.001008 -0.001060 22 Atom 0.001170 -0.000490 -0.000680 23 Atom 0.000909 -0.000402 -0.000507 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001780 0.007490 -0.002634 2 Atom -0.004521 -0.000263 -0.010598 3 Atom -0.003211 0.002292 -0.003651 4 Atom -0.001983 0.001997 -0.010322 5 Atom -0.009997 0.003194 -0.004168 6 Atom -0.006085 -0.000805 0.000214 7 Atom -0.004511 -0.004787 0.002323 8 Atom -0.003597 -0.000101 0.000210 9 Atom -0.001291 0.001096 -0.000298 10 Atom -0.001007 0.002187 -0.000469 11 Atom 0.002954 -0.000348 0.000184 12 Atom 0.006931 0.003169 0.002433 13 Atom 0.002734 -0.001688 -0.000664 14 Atom 0.001501 0.000671 0.000347 15 Atom 0.011516 0.002855 0.004904 16 Atom -0.002390 0.000525 -0.000777 17 Atom -0.001920 -0.001025 0.006434 18 Atom 0.001911 -0.000811 0.001021 19 Atom 0.378838 0.694766 0.953307 20 Atom 0.728593 1.229549 1.735612 21 Atom -0.000531 0.000052 0.000070 22 Atom -0.000788 0.000125 -0.000029 23 Atom -0.000450 0.000220 -0.000069 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0057 -3.026 -1.080 -1.009 0.3260 0.9454 0.0043 1 H(1) Bbb -0.0056 -2.982 -1.064 -0.995 0.7730 -0.2639 -0.5769 Bcc 0.0113 6.007 2.144 2.004 0.5443 -0.1914 0.8168 Baa -0.0141 -1.898 -0.677 -0.633 0.5628 0.7741 0.2898 2 C(13) Bbb -0.0050 -0.665 -0.237 -0.222 0.8247 -0.5022 -0.2601 Bcc 0.0191 2.562 0.914 0.855 0.0558 -0.3854 0.9210 Baa -0.0036 -1.904 -0.679 -0.635 0.6403 0.7088 0.2961 3 H(1) Bbb -0.0027 -1.453 -0.518 -0.485 -0.6071 0.2308 0.7604 Bcc 0.0063 3.356 1.198 1.120 -0.4706 0.6666 -0.5781 Baa -0.0079 -4.199 -1.498 -1.401 0.1357 0.7808 0.6099 4 H(1) Bbb -0.0058 -3.099 -1.106 -1.034 0.9801 -0.0157 -0.1980 Bcc 0.0137 7.298 2.604 2.434 0.1450 -0.6246 0.7673 Baa -0.0080 -1.080 -0.385 -0.360 -0.2622 0.0938 0.9604 5 C(13) Bbb -0.0071 -0.956 -0.341 -0.319 0.7781 0.6093 0.1529 Bcc 0.0152 2.036 0.726 0.679 -0.5708 0.7874 -0.2327 Baa -0.0050 -0.668 -0.238 -0.223 0.5125 0.8281 0.2269 6 C(13) Bbb -0.0039 -0.528 -0.189 -0.176 -0.0649 -0.2262 0.9719 Bcc 0.0089 1.196 0.427 0.399 0.8562 -0.5129 -0.0622 Baa -0.0052 -2.771 -0.989 -0.924 0.0374 0.7684 -0.6389 7 H(1) Bbb -0.0047 -2.500 -0.892 -0.834 0.5328 0.5255 0.6633 Bcc 0.0099 5.271 1.881 1.758 0.8454 -0.3652 -0.3898 Baa -0.0026 -1.374 -0.490 -0.458 0.5459 0.7155 -0.4360 8 H(1) Bbb -0.0023 -1.234 -0.440 -0.412 0.2898 0.3270 0.8995 Bcc 0.0049 2.608 0.930 0.870 0.7862 -0.6173 -0.0289 Baa -0.0029 -0.395 -0.141 -0.132 0.0495 0.8106 0.5835 9 C(13) Bbb -0.0027 -0.361 -0.129 -0.120 -0.2016 -0.5640 0.8008 Bcc 0.0056 0.756 0.270 0.252 0.9782 -0.1573 0.1355 Baa -0.0022 -1.151 -0.411 -0.384 -0.0095 0.8995 0.4368 10 H(1) Bbb -0.0021 -1.096 -0.391 -0.366 -0.4242 -0.3992 0.8128 Bcc 0.0042 2.247 0.802 0.749 0.9055 -0.1776 0.3854 Baa -0.0040 -0.542 -0.194 -0.181 -0.2463 0.8301 -0.5003 11 C(13) Bbb -0.0034 -0.458 -0.164 -0.153 -0.1136 0.4879 0.8655 Bcc 0.0075 1.001 0.357 0.334 0.9625 0.2700 -0.0259 Baa -0.0063 -3.370 -1.202 -1.124 0.1341 -0.6081 0.7824 12 H(1) Bbb -0.0052 -2.771 -0.989 -0.924 -0.5227 0.6274 0.5772 Bcc 0.0115 6.141 2.191 2.048 0.8419 0.4864 0.2337 Baa -0.0028 -1.508 -0.538 -0.503 -0.3953 0.9138 -0.0931 13 H(1) Bbb -0.0026 -1.393 -0.497 -0.465 0.1775 0.1754 0.9683 Bcc 0.0054 2.901 1.035 0.968 0.9012 0.3662 -0.2316 Baa -0.0016 -0.839 -0.299 -0.280 -0.2335 0.8249 -0.5148 14 H(1) Bbb -0.0014 -0.751 -0.268 -0.250 -0.3307 0.4305 0.8398 Bcc 0.0030 1.590 0.567 0.530 0.9144 0.3664 0.1722 Baa -0.0165 -2.208 -0.788 -0.736 -0.0894 -0.1186 0.9889 15 C(13) Bbb -0.0062 -0.830 -0.296 -0.277 0.8830 -0.4687 0.0236 Bcc 0.0226 3.038 1.084 1.013 0.4607 0.8753 0.1466 Baa -0.0038 -2.029 -0.724 -0.677 -0.3081 0.0003 0.9514 16 H(1) Bbb -0.0028 -1.469 -0.524 -0.490 0.9129 0.2814 0.2955 Bcc 0.0066 3.498 1.248 1.167 -0.2676 0.9596 -0.0870 Baa -0.0053 -2.825 -1.008 -0.942 0.9622 0.2424 -0.1244 17 H(1) Bbb -0.0047 -2.487 -0.888 -0.830 0.2311 -0.4844 0.8438 Bcc 0.0100 5.312 1.895 1.772 -0.1443 0.8406 0.5220 Baa -0.0093 -4.976 -1.775 -1.660 0.2646 -0.0612 0.9624 18 H(1) Bbb -0.0059 -3.124 -1.115 -1.042 0.9603 -0.0749 -0.2688 Bcc 0.0152 8.100 2.890 2.702 0.0886 0.9953 0.0390 Baa -0.8717 63.075 22.507 21.040 0.8825 0.1425 -0.4482 19 O(17) Bbb -0.7794 56.397 20.124 18.812 -0.3310 0.8651 -0.3767 Bcc 1.6511 -119.472 -42.631 -39.852 0.3341 0.4808 0.8107 Baa -1.5214 110.085 39.281 36.720 0.9415 -0.1957 -0.2743 20 O(17) Bbb -1.4750 106.729 38.084 35.601 0.0272 0.8555 -0.5172 Bcc 2.9964 -216.814 -77.365 -72.321 0.3359 0.4795 0.8107 Baa -0.0012 0.084 0.030 0.028 0.1371 0.7726 -0.6199 21 O(17) Bbb -0.0010 0.072 0.026 0.024 0.0930 0.6130 0.7846 Bcc 0.0022 -0.156 -0.056 -0.052 0.9862 -0.1652 0.0122 Baa -0.0008 0.058 0.021 0.019 0.3739 0.9140 -0.1573 22 O(17) Bbb -0.0007 0.050 0.018 0.017 0.0047 0.1678 0.9858 Bcc 0.0015 -0.108 -0.039 -0.036 0.9274 -0.3694 0.0584 Baa -0.0005 -0.289 -0.103 -0.096 0.2484 0.9310 0.2673 23 H(1) Bbb -0.0005 -0.288 -0.103 -0.096 -0.2119 -0.2171 0.9529 Bcc 0.0011 0.577 0.206 0.193 0.9452 -0.2934 0.1434 --------------------------------------------------------------------------------- 1\1\GINC-NODE223\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O4(2)\ROOT\01-Dec-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,-0.785999 6113,0.2785363762,1.9608226364\C,-1.206735764,-0.5891961076,1.45498130 34\H,-0.6651847855,-1.4768542879,1.781665566\H,-2.2486544008,-0.686056 2516,1.7508024152\C,-1.0955827142,-0.4610115539,-0.0547496868\C,0.3400 170416,-0.4274051862,-0.5733157209\H,0.3253803223,-0.097808181,-1.6147 329474\H,0.7015382803,-1.4556459969,-0.571928469\C,1.3589221857,0.4143 477871,0.1913456301\H,1.3823931858,0.1141861367,1.2431702159\C,1.15539 36663,1.9127401009,0.0860938737\H,0.2081172195,2.1964772423,0.53902123 37\H,1.1342786552,2.2241740846,-0.9578638996\H,1.961246755,2.439051954 ,0.5951399987\C,-1.892071385,-1.541249304,-0.7689773005\H,-1.530746912 ,-2.5231439508,-0.4653486714\H,-1.7836328789,-1.4507080941,-1.84942041 77\H,-2.9463320831,-1.4619923375,-0.5104723514\O,-1.6609861723,0.84633 81364,-0.4642294343\O,-2.8813820166,1.0267782955,-0.0624853288\O,2.660 8933971,0.192288728,-0.3511569931\O,3.0402737735,-1.1544987387,-0.0784 337461\H,3.7317422414,-1.0225288515,0.577309094\\Version=EM64L-G09RevD .01\State=2-A\HF=-537.1849648\S2=0.754638\S2-1=0.\S2A=0.750014\RMSD=6. 734e-09\RMSF=7.526e-06\Dipole=0.5364055,-0.6310395,0.7492145\Quadrupol e=-2.8021527,0.5340062,2.2681465,3.5263352,3.9351544,-0.2001363\PG=C01 [X(C6H13O4)]\\@ The number of Unix installations has grown to 10, with more expected. -- The Unix Programmer's Manual, 2nd Edition, June, 1972. Job cpu time: 4 days 19 hours 8 minutes 25.0 seconds. File lengths (MBytes): RWF= 610 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 1 00:06:14 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "24-mhp-avtz-17ooh-p022.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-0.7859996113,0.2785363762,1.9608226364 C,0,-1.206735764,-0.5891961076,1.4549813034 H,0,-0.6651847855,-1.4768542879,1.781665566 H,0,-2.2486544008,-0.6860562516,1.7508024152 C,0,-1.0955827142,-0.4610115539,-0.0547496868 C,0,0.3400170416,-0.4274051862,-0.5733157209 H,0,0.3253803223,-0.097808181,-1.6147329474 H,0,0.7015382803,-1.4556459969,-0.571928469 C,0,1.3589221857,0.4143477871,0.1913456301 H,0,1.3823931858,0.1141861367,1.2431702159 C,0,1.1553936663,1.9127401009,0.0860938737 H,0,0.2081172195,2.1964772423,0.5390212337 H,0,1.1342786552,2.2241740846,-0.9578638996 H,0,1.961246755,2.439051954,0.5951399987 C,0,-1.892071385,-1.541249304,-0.7689773005 H,0,-1.530746912,-2.5231439508,-0.4653486714 H,0,-1.7836328789,-1.4507080941,-1.8494204177 H,0,-2.9463320831,-1.4619923375,-0.5104723514 O,0,-1.6609861723,0.8463381364,-0.4642294343 O,0,-2.8813820166,1.0267782955,-0.0624853288 O,0,2.6608933971,0.192288728,-0.3511569931 O,0,3.0402737735,-1.1544987387,-0.0784337461 H,0,3.7317422414,-1.0225288515,0.577309094 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.089 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0899 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0874 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5192 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5268 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5203 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4821 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0924 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0899 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5269 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0941 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.5158 calculate D2E/DX2 analytically ! ! R13 R(9,21) 1.4278 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0877 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0896 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0888 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0894 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0896 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0884 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.2974 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.4255 calculate D2E/DX2 analytically ! ! R22 R(22,23) 0.9621 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.5276 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.3491 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 111.4758 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.7837 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 109.2821 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.3623 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 114.0906 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 111.627 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 108.7281 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 110.407 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 104.209 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 107.2838 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 108.532 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 106.899 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 118.0019 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.8752 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 108.6643 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 107.3435 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 110.1529 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 114.8709 calculate D2E/DX2 analytically ! ! A21 A(6,9,21) 109.4185 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 109.9279 calculate D2E/DX2 analytically ! ! A23 A(10,9,21) 107.6406 calculate D2E/DX2 analytically ! ! A24 A(11,9,21) 104.4648 calculate D2E/DX2 analytically ! ! A25 A(9,11,12) 110.2368 calculate D2E/DX2 analytically ! ! A26 A(9,11,13) 110.5889 calculate D2E/DX2 analytically ! ! A27 A(9,11,14) 110.2419 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 107.9108 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 108.8933 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 108.9117 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 109.6154 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 110.7715 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 110.1296 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.5563 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.7054 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 109.0174 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 113.3267 calculate D2E/DX2 analytically ! ! A38 A(9,21,22) 108.4763 calculate D2E/DX2 analytically ! ! A39 A(21,22,23) 101.0744 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 63.9931 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) -169.9809 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -51.824 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -55.9671 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 70.0589 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) -171.7842 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) -175.5521 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -49.5261 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 68.6308 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) -166.6242 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) 78.4261 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) -42.5319 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 66.7127 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -48.237 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) -169.195 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) -48.1981 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) -163.1477 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) 75.8942 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -58.8875 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) -178.6564 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 60.6661 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 69.1368 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -50.632 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -171.3095 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) -177.906 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 62.3252 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -58.3524 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) -55.551 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) -177.5866 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) 65.3171 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) 55.1066 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) -69.665 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,21) 173.2482 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) 179.1331 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) 54.3615 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,21) -62.7253 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) -65.6222 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 169.6063 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,21) 52.5194 calculate D2E/DX2 analytically ! ! D40 D(6,9,11,12) 63.915 calculate D2E/DX2 analytically ! ! D41 D(6,9,11,13) -55.3349 calculate D2E/DX2 analytically ! ! D42 D(6,9,11,14) -175.835 calculate D2E/DX2 analytically ! ! D43 D(10,9,11,12) -60.9745 calculate D2E/DX2 analytically ! ! D44 D(10,9,11,13) 179.7756 calculate D2E/DX2 analytically ! ! D45 D(10,9,11,14) 59.2754 calculate D2E/DX2 analytically ! ! D46 D(21,9,11,12) -176.2152 calculate D2E/DX2 analytically ! ! D47 D(21,9,11,13) 64.5349 calculate D2E/DX2 analytically ! ! D48 D(21,9,11,14) -55.9652 calculate D2E/DX2 analytically ! ! D49 D(6,9,21,22) -66.7714 calculate D2E/DX2 analytically ! ! D50 D(10,9,21,22) 52.927 calculate D2E/DX2 analytically ! ! D51 D(11,9,21,22) 169.7602 calculate D2E/DX2 analytically ! ! D52 D(9,21,22,23) -109.7284 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.786000 0.278536 1.960823 2 6 0 -1.206736 -0.589196 1.454981 3 1 0 -0.665185 -1.476854 1.781666 4 1 0 -2.248654 -0.686056 1.750802 5 6 0 -1.095583 -0.461012 -0.054750 6 6 0 0.340017 -0.427405 -0.573316 7 1 0 0.325380 -0.097808 -1.614733 8 1 0 0.701538 -1.455646 -0.571928 9 6 0 1.358922 0.414348 0.191346 10 1 0 1.382393 0.114186 1.243170 11 6 0 1.155394 1.912740 0.086094 12 1 0 0.208117 2.196477 0.539021 13 1 0 1.134279 2.224174 -0.957864 14 1 0 1.961247 2.439052 0.595140 15 6 0 -1.892071 -1.541249 -0.768977 16 1 0 -1.530747 -2.523144 -0.465349 17 1 0 -1.783633 -1.450708 -1.849420 18 1 0 -2.946332 -1.461992 -0.510472 19 8 0 -1.660986 0.846338 -0.464229 20 8 0 -2.881382 1.026778 -0.062485 21 8 0 2.660893 0.192289 -0.351157 22 8 0 3.040274 -1.154499 -0.078434 23 1 0 3.731742 -1.022529 0.577309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088969 0.000000 3 H 1.768641 1.089925 0.000000 4 H 1.764626 1.087422 1.770223 0.000000 5 C 2.169171 1.519235 2.142335 2.154121 0.000000 6 C 2.861490 2.555897 2.767257 3.488502 1.526757 7 H 3.763163 3.465831 3.797171 4.277677 2.141168 8 H 3.411009 2.915580 2.721725 3.832882 2.118116 9 C 2.783915 3.030920 3.194178 4.081348 2.617520 10 H 2.289970 2.691319 2.648389 3.752677 2.855838 11 C 3.155034 3.703133 4.204619 4.594838 3.274359 12 H 2.586172 3.255882 3.974945 3.976574 3.019014 13 H 3.998963 4.383745 4.943754 5.220206 3.605290 14 H 3.752370 4.466064 4.862130 5.368903 4.263441 15 C 3.462199 2.514375 2.831109 2.684734 1.520338 16 H 3.780260 2.744596 2.625451 2.966750 2.147172 17 H 4.301571 3.463248 3.799526 3.709790 2.161887 18 H 3.715343 2.766040 3.233844 2.490421 2.152886 19 O 2.639863 2.439359 3.381255 2.756801 1.482065 20 O 3.007369 2.778222 3.818455 2.573356 2.324362 21 O 4.151356 4.339517 4.289262 5.412336 3.824365 22 O 4.566456 4.550606 4.158642 5.615897 4.193661 23 H 4.900701 5.034546 4.581468 6.103724 4.900803 6 7 8 9 10 6 C 0.000000 7 H 1.092428 0.000000 8 H 1.089944 1.752900 0.000000 9 C 1.526900 2.142996 2.124057 0.000000 10 H 2.163213 3.054477 2.494498 1.094067 0.000000 11 C 2.564360 2.761166 3.461936 1.515810 2.150616 12 H 2.852972 3.148992 3.849114 2.149701 2.492125 13 H 2.794566 2.545073 3.725223 2.155602 3.059111 14 H 3.494317 3.741023 4.256476 2.150644 2.481938 15 C 2.502229 2.777754 2.602493 3.913507 4.184653 16 H 2.811323 3.263211 2.476693 4.172564 4.284966 17 H 2.680575 2.516615 2.794295 4.185548 4.694330 18 H 3.445927 3.712747 3.648394 4.748517 4.929246 19 O 2.374518 2.482080 3.300341 3.120295 3.565588 20 O 3.571136 3.735973 4.388540 4.291816 4.551630 21 O 2.412435 2.671217 2.569728 1.427847 2.045126 22 O 2.839887 3.293548 2.409131 2.315384 2.470783 23 H 3.630690 4.154932 3.269629 2.800689 2.693498 11 12 13 14 15 11 C 0.000000 12 H 1.087650 0.000000 13 H 1.089626 1.760457 0.000000 14 H 1.088821 1.770722 1.772532 0.000000 15 C 4.684894 4.482438 4.834551 5.705408 0.000000 16 H 5.215027 5.129058 5.466440 6.159711 1.089432 17 H 4.867944 4.793087 4.776384 5.927076 1.089639 18 H 5.344985 4.943317 5.517188 6.365914 1.088380 19 O 3.061383 2.514545 3.155252 4.096288 2.418025 20 O 4.135524 3.357828 4.284973 5.087046 2.841238 21 O 2.327589 3.290182 2.612892 2.536322 4.889705 22 O 3.603859 4.430734 3.977643 3.812035 4.995443 23 H 3.936327 4.772777 4.432229 3.888125 5.805931 16 17 18 19 20 16 H 0.000000 17 H 1.769103 0.000000 18 H 1.769735 1.773352 0.000000 19 O 3.371998 2.685185 2.642469 0.000000 20 O 3.819485 3.245940 2.529603 1.297429 0.000000 21 O 4.995644 4.969713 5.848334 4.372552 5.612176 22 O 4.787183 5.147253 6.010047 5.123869 6.310644 23 H 5.570707 6.040837 6.780345 5.801636 6.952871 21 22 23 21 O 0.000000 22 O 1.425533 0.000000 23 H 1.866694 0.962052 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.799411 0.403557 1.976176 2 6 0 -1.210831 -0.500918 1.530631 3 1 0 -0.660573 -1.358640 1.917240 4 1 0 -2.251980 -0.588009 1.832145 5 6 0 -1.099609 -0.474909 0.015696 6 6 0 0.336048 -0.462097 -0.503642 7 1 0 0.319009 -0.204488 -1.565125 8 1 0 0.708014 -1.484100 -0.432019 9 6 0 1.345634 0.440231 0.202023 10 1 0 1.371197 0.212788 1.271882 11 6 0 1.126962 1.925793 -0.005268 12 1 0 0.176433 2.230079 0.427037 13 1 0 1.103632 2.165043 -1.068048 14 1 0 1.926951 2.493815 0.466855 15 6 0 -1.884409 -1.609441 -0.623332 16 1 0 -1.513387 -2.564588 -0.253334 17 1 0 -1.775910 -1.591723 -1.707411 18 1 0 -2.939657 -1.523506 -0.371066 19 8 0 -1.677914 0.795612 -0.482157 20 8 0 -2.900450 0.990564 -0.093927 21 8 0 2.650293 0.194989 -0.323780 22 8 0 3.043111 -1.126106 0.040286 23 1 0 3.732601 -0.942647 0.685646 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2201440 0.7681548 0.6640898 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 599.5918328567 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 = 599.5758834063 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.66D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p022.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) = -537.184964848 A.U. after 1 cycles NFock= 1 Conv=0.45D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 759 NBasis= 759 NAE= 41 NBE= 40 NFC= 0 NFV= 0 NROrb= 759 NOA= 41 NOB= 40 NVA= 718 NVB= 719 **** Warning!!: The largest alpha MO coefficient is 0.11343059D+03 **** Warning!!: The largest beta MO coefficient is 0.11195597D+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= 7.38D+01 1.07D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.08D-14 1.39D-09 XBig12= 1.03D+01 3.71D-01. 69 vectors produced by pass 2 Test12= 8.08D-14 1.39D-09 XBig12= 7.35D-01 1.62D-01. 69 vectors produced by pass 3 Test12= 8.08D-14 1.39D-09 XBig12= 1.61D-02 1.50D-02. 69 vectors produced by pass 4 Test12= 8.08D-14 1.39D-09 XBig12= 2.03D-04 1.35D-03. 69 vectors produced by pass 5 Test12= 8.08D-14 1.39D-09 XBig12= 2.09D-06 1.04D-04. 69 vectors produced by pass 6 Test12= 8.08D-14 1.39D-09 XBig12= 2.04D-08 9.10D-06. 52 vectors produced by pass 7 Test12= 8.08D-14 1.39D-09 XBig12= 2.06D-10 6.97D-07. 6 vectors produced by pass 8 Test12= 8.08D-14 1.39D-09 XBig12= 1.81D-12 1.01D-07. 3 vectors produced by pass 9 Test12= 8.08D-14 1.39D-09 XBig12= 6.38D-14 1.46D-08. 2 vectors produced by pass 10 Test12= 8.08D-14 1.39D-09 XBig12= 3.92D-15 3.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 546 with 72 vectors. Isotropic polarizability for W= 0.000000 94.52 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 -- -19.36819 -19.31871 -19.31694 -19.31571 -10.36758 Alpha occ. eigenvalues -- -10.34978 -10.29359 -10.28990 -10.28700 -10.28139 Alpha occ. eigenvalues -- -1.30487 -1.24132 -1.02790 -0.99481 -0.89180 Alpha occ. eigenvalues -- -0.86052 -0.81148 -0.80106 -0.70521 -0.67283 Alpha occ. eigenvalues -- -0.63154 -0.61318 -0.60178 -0.59736 -0.56714 Alpha occ. eigenvalues -- -0.55687 -0.53189 -0.51920 -0.50793 -0.49231 Alpha occ. eigenvalues -- -0.48398 -0.48347 -0.47475 -0.45635 -0.44610 Alpha occ. eigenvalues -- -0.43639 -0.42800 -0.39380 -0.36287 -0.36181 Alpha occ. eigenvalues -- -0.35783 Alpha virt. eigenvalues -- 0.02590 0.03415 0.03833 0.03984 0.05232 Alpha virt. eigenvalues -- 0.05325 0.05495 0.06016 0.06614 0.07383 Alpha virt. eigenvalues -- 0.07932 0.08134 0.08730 0.09859 0.10062 Alpha virt. eigenvalues -- 0.10685 0.11187 0.11748 0.12099 0.12725 Alpha virt. eigenvalues -- 0.12904 0.13213 0.13370 0.13704 0.14016 Alpha virt. eigenvalues -- 0.14294 0.15019 0.15428 0.15702 0.16354 Alpha virt. eigenvalues -- 0.16581 0.16837 0.17038 0.18163 0.18378 Alpha virt. eigenvalues -- 0.18745 0.19023 0.19952 0.20045 0.21017 Alpha virt. eigenvalues -- 0.21250 0.22027 0.22148 0.22972 0.23060 Alpha virt. eigenvalues -- 0.23419 0.24013 0.24624 0.25132 0.25359 Alpha virt. eigenvalues -- 0.25959 0.26198 0.26392 0.27110 0.27488 Alpha virt. eigenvalues -- 0.27979 0.28631 0.29100 0.29703 0.30016 Alpha virt. eigenvalues -- 0.30113 0.30659 0.31437 0.31574 0.32374 Alpha virt. eigenvalues -- 0.32749 0.33095 0.33529 0.34046 0.34123 Alpha virt. eigenvalues -- 0.34738 0.35210 0.35732 0.36324 0.36777 Alpha virt. eigenvalues -- 0.37599 0.38164 0.38275 0.38372 0.38553 Alpha virt. eigenvalues -- 0.39185 0.39423 0.40077 0.40426 0.40640 Alpha virt. eigenvalues -- 0.40866 0.41287 0.41797 0.42417 0.42573 Alpha virt. eigenvalues -- 0.42947 0.43657 0.43738 0.44470 0.44693 Alpha virt. eigenvalues -- 0.45355 0.45820 0.45958 0.46430 0.46793 Alpha virt. eigenvalues -- 0.47914 0.48140 0.48583 0.49006 0.49361 Alpha virt. eigenvalues -- 0.50107 0.50586 0.51122 0.51759 0.51904 Alpha virt. eigenvalues -- 0.52497 0.53266 0.53300 0.53830 0.53917 Alpha virt. eigenvalues -- 0.54520 0.55301 0.55446 0.56098 0.56591 Alpha virt. eigenvalues -- 0.57276 0.57749 0.58253 0.58915 0.59372 Alpha virt. eigenvalues -- 0.59579 0.60746 0.60942 0.61309 0.61932 Alpha virt. eigenvalues -- 0.62833 0.63133 0.64001 0.64490 0.64888 Alpha virt. eigenvalues -- 0.65289 0.66773 0.67112 0.67631 0.68397 Alpha virt. eigenvalues -- 0.68672 0.69257 0.69733 0.70875 0.70988 Alpha virt. eigenvalues -- 0.72043 0.72904 0.73036 0.74243 0.74730 Alpha virt. eigenvalues -- 0.75565 0.76039 0.76535 0.76927 0.77899 Alpha virt. eigenvalues -- 0.78390 0.79117 0.79598 0.80045 0.80910 Alpha virt. eigenvalues -- 0.81176 0.81544 0.82274 0.83055 0.83337 Alpha virt. eigenvalues -- 0.83788 0.84417 0.85376 0.85543 0.85924 Alpha virt. eigenvalues -- 0.86944 0.87461 0.87754 0.88372 0.88816 Alpha virt. eigenvalues -- 0.89370 0.89612 0.89890 0.91680 0.91935 Alpha virt. eigenvalues -- 0.92263 0.92528 0.93302 0.93758 0.93978 Alpha virt. eigenvalues -- 0.94481 0.94852 0.95011 0.95799 0.95974 Alpha virt. eigenvalues -- 0.96508 0.97603 0.98081 0.98866 0.99248 Alpha virt. eigenvalues -- 0.99643 1.00238 1.00592 1.01174 1.02070 Alpha virt. eigenvalues -- 1.02613 1.02947 1.03574 1.04870 1.05760 Alpha virt. eigenvalues -- 1.05813 1.06188 1.07151 1.07882 1.08110 Alpha virt. eigenvalues -- 1.08840 1.09235 1.10308 1.11331 1.11422 Alpha virt. eigenvalues -- 1.11540 1.12433 1.12956 1.13258 1.13936 Alpha virt. eigenvalues -- 1.14940 1.15330 1.15841 1.16281 1.17499 Alpha virt. eigenvalues -- 1.17977 1.19016 1.19881 1.21428 1.21621 Alpha virt. eigenvalues -- 1.22195 1.22702 1.23600 1.23944 1.24700 Alpha virt. eigenvalues -- 1.25647 1.26707 1.27577 1.27945 1.28498 Alpha virt. eigenvalues -- 1.29464 1.30352 1.31087 1.31283 1.32440 Alpha virt. eigenvalues -- 1.33100 1.33959 1.34410 1.34879 1.35500 Alpha virt. eigenvalues -- 1.36298 1.36782 1.37239 1.38508 1.39624 Alpha virt. eigenvalues -- 1.40193 1.41386 1.42088 1.42408 1.42798 Alpha virt. eigenvalues -- 1.43531 1.44624 1.44841 1.45442 1.46098 Alpha virt. eigenvalues -- 1.46341 1.47515 1.47725 1.48180 1.49478 Alpha virt. eigenvalues -- 1.50062 1.51073 1.51887 1.52403 1.52755 Alpha virt. eigenvalues -- 1.53467 1.54126 1.54602 1.56411 1.56479 Alpha virt. eigenvalues -- 1.57647 1.57815 1.58366 1.58888 1.59310 Alpha virt. eigenvalues -- 1.59976 1.60563 1.61388 1.62497 1.63016 Alpha virt. eigenvalues -- 1.63159 1.63836 1.64751 1.65071 1.65909 Alpha virt. eigenvalues -- 1.66513 1.66614 1.67810 1.68084 1.68742 Alpha virt. eigenvalues -- 1.69050 1.69312 1.70251 1.71344 1.72070 Alpha virt. eigenvalues -- 1.73708 1.74300 1.75355 1.75837 1.76395 Alpha virt. eigenvalues -- 1.76906 1.77170 1.77831 1.78355 1.79138 Alpha virt. eigenvalues -- 1.80003 1.80841 1.81451 1.81669 1.83352 Alpha virt. eigenvalues -- 1.83850 1.84453 1.84814 1.85648 1.85965 Alpha virt. eigenvalues -- 1.87132 1.87672 1.88071 1.89544 1.89995 Alpha virt. eigenvalues -- 1.90833 1.91360 1.92364 1.93649 1.94013 Alpha virt. eigenvalues -- 1.95211 1.95956 1.96647 1.97615 1.98888 Alpha virt. eigenvalues -- 1.99514 2.00096 2.01320 2.02462 2.03609 Alpha virt. eigenvalues -- 2.04243 2.05256 2.05935 2.06352 2.07338 Alpha virt. eigenvalues -- 2.07983 2.08791 2.10398 2.10986 2.11852 Alpha virt. eigenvalues -- 2.12304 2.13279 2.14023 2.15126 2.16893 Alpha virt. eigenvalues -- 2.17133 2.17736 2.18365 2.19207 2.20626 Alpha virt. eigenvalues -- 2.21798 2.23124 2.23565 2.24040 2.24653 Alpha virt. eigenvalues -- 2.25336 2.26136 2.27234 2.28057 2.28631 Alpha virt. eigenvalues -- 2.30870 2.31526 2.31906 2.33191 2.33728 Alpha virt. eigenvalues -- 2.34893 2.35147 2.37142 2.37599 2.38170 Alpha virt. eigenvalues -- 2.39727 2.39892 2.41998 2.42474 2.43166 Alpha virt. eigenvalues -- 2.44689 2.45705 2.46680 2.48411 2.49649 Alpha virt. eigenvalues -- 2.51208 2.52399 2.53962 2.54920 2.56301 Alpha virt. eigenvalues -- 2.58248 2.59798 2.60774 2.62518 2.63000 Alpha virt. eigenvalues -- 2.63506 2.63893 2.66969 2.70231 2.71438 Alpha virt. eigenvalues -- 2.73332 2.74448 2.77011 2.77714 2.78584 Alpha virt. eigenvalues -- 2.79862 2.81787 2.82614 2.85487 2.86990 Alpha virt. eigenvalues -- 2.88284 2.90885 2.94229 2.96370 2.97260 Alpha virt. eigenvalues -- 2.99151 3.01194 3.01667 3.03788 3.06168 Alpha virt. eigenvalues -- 3.06602 3.08064 3.11427 3.14686 3.18069 Alpha virt. eigenvalues -- 3.18761 3.19231 3.21923 3.23526 3.25008 Alpha virt. eigenvalues -- 3.26541 3.27691 3.29512 3.30397 3.31918 Alpha virt. eigenvalues -- 3.33009 3.34167 3.35317 3.36882 3.37441 Alpha virt. eigenvalues -- 3.38354 3.39011 3.41659 3.42771 3.43670 Alpha virt. eigenvalues -- 3.44901 3.46063 3.48880 3.49082 3.49656 Alpha virt. eigenvalues -- 3.51646 3.51807 3.53778 3.54995 3.55942 Alpha virt. eigenvalues -- 3.56653 3.57889 3.59036 3.60486 3.60923 Alpha virt. eigenvalues -- 3.61484 3.62866 3.63272 3.65081 3.65658 Alpha virt. eigenvalues -- 3.66433 3.67822 3.68737 3.70613 3.70974 Alpha virt. eigenvalues -- 3.71495 3.71910 3.73122 3.73466 3.74882 Alpha virt. eigenvalues -- 3.76211 3.78472 3.79385 3.80447 3.81107 Alpha virt. eigenvalues -- 3.82197 3.82975 3.84092 3.85874 3.86557 Alpha virt. eigenvalues -- 3.87428 3.88362 3.89341 3.91046 3.92169 Alpha virt. eigenvalues -- 3.92763 3.93927 3.95317 3.96693 3.97433 Alpha virt. eigenvalues -- 3.98335 3.99398 4.01072 4.02847 4.04055 Alpha virt. eigenvalues -- 4.05412 4.05877 4.07414 4.07486 4.08081 Alpha virt. eigenvalues -- 4.09183 4.09610 4.10806 4.11918 4.12323 Alpha virt. eigenvalues -- 4.14064 4.16068 4.16789 4.17276 4.18679 Alpha virt. eigenvalues -- 4.19584 4.21124 4.22462 4.22854 4.24373 Alpha virt. eigenvalues -- 4.25894 4.28903 4.31272 4.31738 4.33282 Alpha virt. eigenvalues -- 4.34566 4.35818 4.36463 4.37756 4.39979 Alpha virt. eigenvalues -- 4.41718 4.42878 4.43801 4.44968 4.47064 Alpha virt. eigenvalues -- 4.47670 4.48349 4.49145 4.53021 4.54211 Alpha virt. eigenvalues -- 4.55093 4.56774 4.57347 4.59189 4.59568 Alpha virt. eigenvalues -- 4.60602 4.62514 4.63620 4.64485 4.65185 Alpha virt. eigenvalues -- 4.66605 4.67305 4.68979 4.69616 4.71131 Alpha virt. eigenvalues -- 4.73783 4.73877 4.75209 4.75269 4.77233 Alpha virt. eigenvalues -- 4.78610 4.79452 4.80511 4.82307 4.83587 Alpha virt. eigenvalues -- 4.83835 4.86383 4.87752 4.89341 4.90850 Alpha virt. eigenvalues -- 4.93160 4.95061 4.97690 4.97937 5.01512 Alpha virt. eigenvalues -- 5.01917 5.03519 5.04674 5.06142 5.06611 Alpha virt. eigenvalues -- 5.08040 5.08442 5.11278 5.12996 5.13239 Alpha virt. eigenvalues -- 5.14836 5.15796 5.17147 5.18099 5.19181 Alpha virt. eigenvalues -- 5.19927 5.20834 5.22718 5.24179 5.24781 Alpha virt. eigenvalues -- 5.25888 5.28727 5.28914 5.30548 5.31726 Alpha virt. eigenvalues -- 5.32383 5.34350 5.35045 5.37820 5.38388 Alpha virt. eigenvalues -- 5.40799 5.44466 5.46333 5.46657 5.50018 Alpha virt. eigenvalues -- 5.50871 5.52346 5.53196 5.55618 5.57706 Alpha virt. eigenvalues -- 5.59775 5.63899 5.66912 5.68266 5.70163 Alpha virt. eigenvalues -- 5.71472 5.74591 5.82439 5.83077 5.85966 Alpha virt. eigenvalues -- 5.86817 5.87948 5.90164 5.92064 5.95637 Alpha virt. eigenvalues -- 5.96911 5.97737 5.99671 6.01685 6.04193 Alpha virt. eigenvalues -- 6.05634 6.06921 6.08113 6.09257 6.11264 Alpha virt. eigenvalues -- 6.15421 6.16876 6.27735 6.28699 6.29839 Alpha virt. eigenvalues -- 6.30780 6.31878 6.33807 6.43319 6.45399 Alpha virt. eigenvalues -- 6.47917 6.48962 6.54037 6.54871 6.59481 Alpha virt. eigenvalues -- 6.61282 6.62400 6.64253 6.66048 6.66321 Alpha virt. eigenvalues -- 6.67433 6.70162 6.70974 6.73405 6.76013 Alpha virt. eigenvalues -- 6.77206 6.80960 6.82872 6.84901 6.85486 Alpha virt. eigenvalues -- 6.90152 6.91922 6.95384 6.96974 7.01309 Alpha virt. eigenvalues -- 7.02239 7.04758 7.09485 7.10836 7.12893 Alpha virt. eigenvalues -- 7.20949 7.21476 7.24161 7.26468 7.29852 Alpha virt. eigenvalues -- 7.35446 7.37885 7.45622 7.48574 7.52104 Alpha virt. eigenvalues -- 7.62271 7.73829 7.83907 7.85300 8.03019 Alpha virt. eigenvalues -- 8.23874 8.38009 8.43379 13.77106 15.02233 Alpha virt. eigenvalues -- 15.60355 16.11835 17.72508 17.82288 18.07257 Alpha virt. eigenvalues -- 18.18268 18.87669 19.76533 Beta occ. eigenvalues -- -19.35913 -19.31694 -19.31571 -19.30202 -10.36792 Beta occ. eigenvalues -- -10.34978 -10.29360 -10.28974 -10.28677 -10.28136 Beta occ. eigenvalues -- -1.27620 -1.24132 -1.02757 -0.97449 -0.87228 Beta occ. eigenvalues -- -0.85857 -0.81034 -0.80057 -0.70250 -0.66486 Beta occ. eigenvalues -- -0.63080 -0.61019 -0.59205 -0.56632 -0.55931 Beta occ. eigenvalues -- -0.54311 -0.52923 -0.50981 -0.50372 -0.48844 Beta occ. eigenvalues -- -0.48293 -0.47407 -0.46820 -0.45286 -0.43939 Beta occ. eigenvalues -- -0.43187 -0.42463 -0.39279 -0.35969 -0.34353 Beta virt. eigenvalues -- -0.02827 0.02596 0.03441 0.03870 0.03986 Beta virt. eigenvalues -- 0.05273 0.05336 0.05506 0.06073 0.06631 Beta virt. eigenvalues -- 0.07395 0.07990 0.08144 0.08753 0.09877 Beta virt. eigenvalues -- 0.10086 0.10718 0.11206 0.11776 0.12195 Beta virt. eigenvalues -- 0.12813 0.12984 0.13307 0.13386 0.13723 Beta virt. eigenvalues -- 0.14030 0.14339 0.15120 0.15456 0.15735 Beta virt. eigenvalues -- 0.16362 0.16635 0.16863 0.17066 0.18214 Beta virt. eigenvalues -- 0.18744 0.18815 0.19085 0.19988 0.20125 Beta virt. eigenvalues -- 0.21053 0.21260 0.22099 0.22512 0.22998 Beta virt. eigenvalues -- 0.23215 0.23465 0.24309 0.24738 0.25244 Beta virt. eigenvalues -- 0.25494 0.26050 0.26311 0.26606 0.27168 Beta virt. eigenvalues -- 0.27658 0.28079 0.28686 0.29144 0.29869 Beta virt. eigenvalues -- 0.30123 0.30228 0.30781 0.31566 0.31668 Beta virt. eigenvalues -- 0.32414 0.32849 0.33143 0.33553 0.34109 Beta virt. eigenvalues -- 0.34197 0.34774 0.35264 0.35760 0.36348 Beta virt. eigenvalues -- 0.36831 0.37636 0.38180 0.38292 0.38418 Beta virt. eigenvalues -- 0.38574 0.39204 0.39500 0.40102 0.40448 Beta virt. eigenvalues -- 0.40661 0.40903 0.41326 0.41827 0.42485 Beta virt. eigenvalues -- 0.42580 0.43001 0.43700 0.43760 0.44508 Beta virt. eigenvalues -- 0.44716 0.45404 0.45858 0.46013 0.46472 Beta virt. eigenvalues -- 0.46821 0.47954 0.48157 0.48644 0.49054 Beta virt. eigenvalues -- 0.49358 0.50155 0.50648 0.51148 0.51786 Beta virt. eigenvalues -- 0.51907 0.52520 0.53291 0.53314 0.53870 Beta virt. eigenvalues -- 0.53998 0.54537 0.55322 0.55477 0.56137 Beta virt. eigenvalues -- 0.56619 0.57307 0.57771 0.58268 0.58969 Beta virt. eigenvalues -- 0.59391 0.59654 0.60795 0.61001 0.61346 Beta virt. eigenvalues -- 0.61968 0.62855 0.63162 0.64066 0.64526 Beta virt. eigenvalues -- 0.65015 0.65328 0.66801 0.67165 0.67705 Beta virt. eigenvalues -- 0.68445 0.68800 0.69292 0.69849 0.70899 Beta virt. eigenvalues -- 0.71035 0.72111 0.72962 0.73077 0.74293 Beta virt. eigenvalues -- 0.74814 0.75701 0.76101 0.76663 0.76962 Beta virt. eigenvalues -- 0.78048 0.78509 0.79159 0.79627 0.80061 Beta virt. eigenvalues -- 0.81009 0.81184 0.81603 0.82298 0.83281 Beta virt. eigenvalues -- 0.83377 0.83949 0.84540 0.85419 0.85698 Beta virt. eigenvalues -- 0.86010 0.86962 0.87479 0.87788 0.88433 Beta virt. eigenvalues -- 0.88861 0.89434 0.89645 0.89947 0.91767 Beta virt. eigenvalues -- 0.92071 0.92308 0.92629 0.93353 0.93825 Beta virt. eigenvalues -- 0.94083 0.94561 0.94897 0.95082 0.95839 Beta virt. eigenvalues -- 0.96099 0.96545 0.97651 0.98237 0.98887 Beta virt. eigenvalues -- 0.99304 0.99681 1.00307 1.00624 1.01198 Beta virt. eigenvalues -- 1.02182 1.02657 1.03076 1.03689 1.04924 Beta virt. eigenvalues -- 1.05840 1.05906 1.06243 1.07241 1.07972 Beta virt. eigenvalues -- 1.08251 1.08976 1.09300 1.10336 1.11377 Beta virt. eigenvalues -- 1.11489 1.11704 1.12464 1.12972 1.13312 Beta virt. eigenvalues -- 1.13966 1.14957 1.15353 1.15889 1.16328 Beta virt. eigenvalues -- 1.17527 1.17994 1.19039 1.19890 1.21440 Beta virt. eigenvalues -- 1.21650 1.22208 1.22771 1.23668 1.23947 Beta virt. eigenvalues -- 1.24748 1.25680 1.26761 1.27633 1.28012 Beta virt. eigenvalues -- 1.28534 1.29493 1.30404 1.31108 1.31338 Beta virt. eigenvalues -- 1.32491 1.33130 1.34045 1.34533 1.34944 Beta virt. eigenvalues -- 1.35587 1.36322 1.36852 1.37272 1.38575 Beta virt. eigenvalues -- 1.39706 1.40243 1.41459 1.42139 1.42492 Beta virt. eigenvalues -- 1.42856 1.43609 1.44724 1.44938 1.45528 Beta virt. eigenvalues -- 1.46183 1.46407 1.47582 1.47765 1.48238 Beta virt. eigenvalues -- 1.49727 1.50244 1.51118 1.51910 1.52456 Beta virt. eigenvalues -- 1.52771 1.53670 1.54305 1.54770 1.56499 Beta virt. eigenvalues -- 1.56555 1.57720 1.57878 1.58409 1.58911 Beta virt. eigenvalues -- 1.59347 1.60019 1.60653 1.61457 1.62536 Beta virt. eigenvalues -- 1.63052 1.63206 1.64053 1.64788 1.65135 Beta virt. eigenvalues -- 1.65967 1.66567 1.66657 1.67853 1.68151 Beta virt. eigenvalues -- 1.68774 1.69096 1.69546 1.70324 1.71386 Beta virt. eigenvalues -- 1.72199 1.73761 1.74427 1.75401 1.75873 Beta virt. eigenvalues -- 1.76525 1.76994 1.77277 1.77862 1.78394 Beta virt. eigenvalues -- 1.79208 1.80063 1.80885 1.81493 1.81741 Beta virt. eigenvalues -- 1.83426 1.83876 1.84501 1.84893 1.85720 Beta virt. eigenvalues -- 1.86100 1.87199 1.87749 1.88150 1.89661 Beta virt. eigenvalues -- 1.90096 1.90962 1.91421 1.92539 1.93812 Beta virt. eigenvalues -- 1.94153 1.95275 1.96094 1.96756 1.97823 Beta virt. eigenvalues -- 1.99017 1.99653 2.00138 2.01389 2.02697 Beta virt. eigenvalues -- 2.03770 2.04384 2.05381 2.06068 2.06442 Beta virt. eigenvalues -- 2.07485 2.08276 2.08885 2.10503 2.11208 Beta virt. eigenvalues -- 2.12079 2.12422 2.13414 2.14163 2.15285 Beta virt. eigenvalues -- 2.17057 2.17262 2.17964 2.18508 2.19352 Beta virt. eigenvalues -- 2.20715 2.22322 2.23295 2.24180 2.24597 Beta virt. eigenvalues -- 2.24845 2.25769 2.26531 2.27641 2.28565 Beta virt. eigenvalues -- 2.28813 2.31151 2.31721 2.32100 2.33397 Beta virt. eigenvalues -- 2.34087 2.35158 2.35416 2.37484 2.37858 Beta virt. eigenvalues -- 2.38635 2.39889 2.40069 2.42151 2.42715 Beta virt. eigenvalues -- 2.43358 2.44846 2.45875 2.46828 2.48609 Beta virt. eigenvalues -- 2.49865 2.51561 2.52579 2.54143 2.55153 Beta virt. eigenvalues -- 2.56384 2.58585 2.60133 2.60860 2.62826 Beta virt. eigenvalues -- 2.63469 2.63783 2.64066 2.67202 2.70588 Beta virt. eigenvalues -- 2.71649 2.73659 2.74661 2.77169 2.77860 Beta virt. eigenvalues -- 2.78866 2.79980 2.82004 2.82818 2.85654 Beta virt. eigenvalues -- 2.87291 2.88425 2.91063 2.94343 2.96686 Beta virt. eigenvalues -- 2.97374 2.99427 3.01423 3.01911 3.04084 Beta virt. eigenvalues -- 3.06306 3.06776 3.08216 3.11563 3.14862 Beta virt. eigenvalues -- 3.18249 3.18918 3.19477 3.22054 3.23683 Beta virt. eigenvalues -- 3.25317 3.26686 3.27798 3.29638 3.30796 Beta virt. eigenvalues -- 3.32322 3.33066 3.34408 3.35428 3.37011 Beta virt. eigenvalues -- 3.37651 3.38538 3.39181 3.41720 3.42936 Beta virt. eigenvalues -- 3.43893 3.45006 3.46239 3.48925 3.49180 Beta virt. eigenvalues -- 3.49809 3.51719 3.51956 3.53826 3.55083 Beta virt. eigenvalues -- 3.56036 3.56694 3.57924 3.59084 3.60559 Beta virt. eigenvalues -- 3.61098 3.61554 3.62912 3.63376 3.65180 Beta virt. eigenvalues -- 3.65709 3.66466 3.67860 3.68782 3.70695 Beta virt. eigenvalues -- 3.71098 3.71554 3.71950 3.73236 3.73517 Beta virt. eigenvalues -- 3.74966 3.76265 3.78537 3.79454 3.80511 Beta virt. eigenvalues -- 3.81144 3.82236 3.83050 3.84129 3.85937 Beta virt. eigenvalues -- 3.86651 3.87520 3.88438 3.89396 3.91112 Beta virt. eigenvalues -- 3.92196 3.92799 3.93945 3.95391 3.96778 Beta virt. eigenvalues -- 3.97466 3.98411 3.99507 4.01151 4.02959 Beta virt. eigenvalues -- 4.04081 4.05473 4.05946 4.07449 4.07521 Beta virt. eigenvalues -- 4.08140 4.09248 4.09674 4.10856 4.11966 Beta virt. eigenvalues -- 4.12389 4.14134 4.16145 4.16823 4.17366 Beta virt. eigenvalues -- 4.18718 4.19742 4.21157 4.22617 4.22913 Beta virt. eigenvalues -- 4.24500 4.25947 4.28973 4.31416 4.31993 Beta virt. eigenvalues -- 4.33317 4.34609 4.35856 4.36523 4.37916 Beta virt. eigenvalues -- 4.40136 4.41781 4.42929 4.43833 4.45152 Beta virt. eigenvalues -- 4.47347 4.47901 4.48397 4.49411 4.53126 Beta virt. eigenvalues -- 4.54506 4.55324 4.56857 4.57378 4.59458 Beta virt. eigenvalues -- 4.59902 4.60708 4.62815 4.63696 4.64736 Beta virt. eigenvalues -- 4.65298 4.66694 4.67367 4.69285 4.69669 Beta virt. eigenvalues -- 4.71773 4.73818 4.74399 4.75280 4.76188 Beta virt. eigenvalues -- 4.77512 4.78784 4.80081 4.80676 4.82516 Beta virt. eigenvalues -- 4.83975 4.84077 4.86636 4.87871 4.89471 Beta virt. eigenvalues -- 4.90980 4.93448 4.95395 4.98004 4.98180 Beta virt. eigenvalues -- 5.01598 5.02084 5.03553 5.04715 5.06192 Beta virt. eigenvalues -- 5.06702 5.08132 5.08514 5.11314 5.13046 Beta virt. eigenvalues -- 5.13382 5.14880 5.15851 5.17263 5.18136 Beta virt. eigenvalues -- 5.19245 5.19994 5.20920 5.22736 5.24261 Beta virt. eigenvalues -- 5.24812 5.25959 5.28783 5.29009 5.30602 Beta virt. eigenvalues -- 5.31785 5.32439 5.34417 5.35144 5.37957 Beta virt. eigenvalues -- 5.38444 5.40855 5.44538 5.46382 5.46714 Beta virt. eigenvalues -- 5.50079 5.50933 5.52411 5.53272 5.55642 Beta virt. eigenvalues -- 5.57746 5.59869 5.63936 5.66939 5.68329 Beta virt. eigenvalues -- 5.70204 5.71488 5.74615 5.83127 5.83393 Beta virt. eigenvalues -- 5.86190 5.86857 5.88002 5.90377 5.92227 Beta virt. eigenvalues -- 5.95724 5.97112 5.98057 5.99956 6.02089 Beta virt. eigenvalues -- 6.04502 6.05760 6.07805 6.08477 6.10188 Beta virt. eigenvalues -- 6.11823 6.15992 6.17078 6.28365 6.30364 Beta virt. eigenvalues -- 6.31249 6.32373 6.33600 6.36900 6.43929 Beta virt. eigenvalues -- 6.45597 6.48134 6.50126 6.54906 6.56361 Beta virt. eigenvalues -- 6.59603 6.62201 6.62839 6.65138 6.66191 Beta virt. eigenvalues -- 6.67000 6.67919 6.70752 6.72847 6.74904 Beta virt. eigenvalues -- 6.76614 6.77569 6.81478 6.83605 6.89405 Beta virt. eigenvalues -- 6.89756 6.90771 6.92188 6.96531 6.97410 Beta virt. eigenvalues -- 7.01525 7.02594 7.08595 7.10154 7.12398 Beta virt. eigenvalues -- 7.13352 7.21039 7.23305 7.26531 7.27531 Beta virt. eigenvalues -- 7.31051 7.35626 7.40560 7.47139 7.48781 Beta virt. eigenvalues -- 7.55026 7.62286 7.73842 7.84383 7.85977 Beta virt. eigenvalues -- 8.04304 8.23883 8.38013 8.44404 13.79909 Beta virt. eigenvalues -- 15.02234 15.60375 16.13138 17.72513 17.82302 Beta virt. eigenvalues -- 18.07287 18.18274 18.87690 19.76564 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.547430 0.406811 -0.036794 -0.035010 -0.114677 -0.112432 2 C 0.406811 7.251528 0.337505 0.564589 -0.924371 -0.028260 3 H -0.036794 0.337505 0.378951 -0.004111 0.042715 0.023268 4 H -0.035010 0.564589 -0.004111 0.490473 -0.227183 0.050050 5 C -0.114677 -0.924371 0.042715 -0.227183 7.462376 -0.897418 6 C -0.112432 -0.028260 0.023268 0.050050 -0.897418 7.230140 7 H 0.015328 0.092849 0.013743 0.008039 -0.372035 0.242179 8 H -0.006512 0.028217 0.006425 0.002030 -0.122423 0.420689 9 C -0.013311 -0.139190 -0.016754 0.011180 0.136743 -0.136023 10 H -0.011301 0.004986 -0.003958 0.003703 0.093339 -0.121649 11 C -0.004088 -0.031860 -0.001626 -0.003506 -0.008543 0.057848 12 H 0.014804 -0.017411 -0.000146 -0.003557 0.005669 -0.018792 13 H -0.002179 -0.000740 0.000381 -0.000325 0.022266 -0.018767 14 H -0.001980 0.000083 -0.000466 0.000016 -0.010869 0.006095 15 C 0.026219 -0.220323 -0.045709 -0.064613 -0.510732 -0.198736 16 H 0.003111 -0.049785 -0.011516 -0.006709 0.022290 -0.032406 17 H 0.000627 0.011586 -0.003857 0.002300 -0.093335 -0.023513 18 H -0.004354 -0.069976 -0.002099 -0.016652 -0.034739 -0.008145 19 O 0.010535 0.152372 0.001698 0.013053 -0.392949 0.098966 20 O 0.013391 0.016914 0.001839 0.023719 -0.251678 0.019821 21 O 0.004413 0.009937 0.002095 -0.000581 -0.029234 0.093766 22 O -0.001000 0.004501 -0.001713 -0.000271 -0.025398 0.113114 23 H 0.000055 0.000478 0.000420 -0.000089 0.011381 -0.002191 7 8 9 10 11 12 1 H 0.015328 -0.006512 -0.013311 -0.011301 -0.004088 0.014804 2 C 0.092849 0.028217 -0.139190 0.004986 -0.031860 -0.017411 3 H 0.013743 0.006425 -0.016754 -0.003958 -0.001626 -0.000146 4 H 0.008039 0.002030 0.011180 0.003703 -0.003506 -0.003557 5 C -0.372035 -0.122423 0.136743 0.093339 -0.008543 0.005669 6 C 0.242179 0.420689 -0.136023 -0.121649 0.057848 -0.018792 7 H 1.126068 0.054572 -0.244668 -0.006217 -0.083267 0.033430 8 H 0.054572 0.583423 -0.171179 -0.019326 0.016315 0.003101 9 C -0.244668 -0.171179 6.286744 0.261010 -0.170921 0.019469 10 H -0.006217 -0.019326 0.261010 0.673088 -0.070830 0.009929 11 C -0.083267 0.016315 -0.170921 -0.070830 6.173105 0.291981 12 H 0.033430 0.003101 0.019469 0.009929 0.291981 0.391389 13 H -0.045316 -0.000939 -0.042343 0.001936 0.421209 -0.041193 14 H -0.017358 -0.000902 -0.030840 -0.046673 0.467409 -0.043754 15 C -0.152634 -0.046310 0.039136 0.001638 -0.001173 -0.002620 16 H -0.008886 -0.014441 0.011823 0.000793 0.001968 0.000899 17 H -0.047083 -0.017096 0.008961 0.000478 -0.002649 -0.002042 18 H -0.013679 0.000990 0.000625 -0.000507 0.002000 0.000360 19 O -0.001821 0.010641 -0.004552 -0.007390 -0.032978 -0.021020 20 O -0.002262 -0.003843 -0.003513 -0.001394 0.007325 0.019310 21 O 0.088897 0.042884 -0.335208 -0.088948 0.000315 -0.006308 22 O -0.044662 -0.084560 -0.107074 0.036110 -0.013878 -0.002642 23 H 0.001955 0.004976 -0.013754 0.024550 -0.002021 0.000637 13 14 15 16 17 18 1 H -0.002179 -0.001980 0.026219 0.003111 0.000627 -0.004354 2 C -0.000740 0.000083 -0.220323 -0.049785 0.011586 -0.069976 3 H 0.000381 -0.000466 -0.045709 -0.011516 -0.003857 -0.002099 4 H -0.000325 0.000016 -0.064613 -0.006709 0.002300 -0.016652 5 C 0.022266 -0.010869 -0.510732 0.022290 -0.093335 -0.034739 6 C -0.018767 0.006095 -0.198736 -0.032406 -0.023513 -0.008145 7 H -0.045316 -0.017358 -0.152634 -0.008886 -0.047083 -0.013679 8 H -0.000939 -0.000902 -0.046310 -0.014441 -0.017096 0.000990 9 C -0.042343 -0.030840 0.039136 0.011823 0.008961 0.000625 10 H 0.001936 -0.046673 0.001638 0.000793 0.000478 -0.000507 11 C 0.421209 0.467409 -0.001173 0.001968 -0.002649 0.002000 12 H -0.041193 -0.043754 -0.002620 0.000899 -0.002042 0.000360 13 H 0.429432 0.031416 -0.001328 -0.000105 -0.000341 0.000347 14 H 0.031416 0.438537 0.000615 -0.000131 0.000022 0.000210 15 C -0.001328 0.000615 7.256121 0.455528 0.485636 0.460403 16 H -0.000105 -0.000131 0.455528 0.392361 -0.005622 0.006761 17 H -0.000341 0.000022 0.485636 -0.005622 0.443346 -0.017349 18 H 0.000347 0.000210 0.460403 0.006761 -0.017349 0.402118 19 O -0.001194 0.000407 0.029435 -0.013781 0.041356 -0.011673 20 O -0.001467 -0.000078 0.048215 -0.000727 0.003686 -0.003063 21 O 0.002453 0.027992 0.000358 0.000319 -0.001114 -0.000077 22 O -0.002338 0.001456 0.002720 -0.000690 0.000893 0.000470 23 H -0.000646 -0.001457 -0.000861 -0.000211 0.000087 0.000002 19 20 21 22 23 1 H 0.010535 0.013391 0.004413 -0.001000 0.000055 2 C 0.152372 0.016914 0.009937 0.004501 0.000478 3 H 0.001698 0.001839 0.002095 -0.001713 0.000420 4 H 0.013053 0.023719 -0.000581 -0.000271 -0.000089 5 C -0.392949 -0.251678 -0.029234 -0.025398 0.011381 6 C 0.098966 0.019821 0.093766 0.113114 -0.002191 7 H -0.001821 -0.002262 0.088897 -0.044662 0.001955 8 H 0.010641 -0.003843 0.042884 -0.084560 0.004976 9 C -0.004552 -0.003513 -0.335208 -0.107074 -0.013754 10 H -0.007390 -0.001394 -0.088948 0.036110 0.024550 11 C -0.032978 0.007325 0.000315 -0.013878 -0.002021 12 H -0.021020 0.019310 -0.006308 -0.002642 0.000637 13 H -0.001194 -0.001467 0.002453 -0.002338 -0.000646 14 H 0.000407 -0.000078 0.027992 0.001456 -0.001457 15 C 0.029435 0.048215 0.000358 0.002720 -0.000861 16 H -0.013781 -0.000727 0.000319 -0.000690 -0.000211 17 H 0.041356 0.003686 -0.001114 0.000893 0.000087 18 H -0.011673 -0.003063 -0.000077 0.000470 0.000002 19 O 8.733933 -0.334125 0.004545 0.000874 -0.000173 20 O -0.334125 8.936061 -0.000023 0.000052 0.000012 21 O 0.004545 -0.000023 8.856380 -0.130424 -0.003739 22 O 0.000874 0.000052 -0.130424 8.388684 0.180063 23 H -0.000173 0.000012 -0.003739 0.180063 0.652039 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.003323 -0.015934 0.000456 -0.005220 0.007905 -0.006225 2 C -0.015934 -0.073855 0.011359 -0.004160 0.045394 0.002078 3 H 0.000456 0.011359 -0.003154 0.004104 -0.006779 0.004871 4 H -0.005220 -0.004160 0.004104 0.002801 -0.001296 0.004896 5 C 0.007905 0.045394 -0.006779 -0.001296 -0.014064 -0.093075 6 C -0.006225 0.002078 0.004871 0.004896 -0.093075 0.141523 7 H -0.001327 -0.008676 0.000880 -0.000019 -0.026334 0.013671 8 H 0.001163 0.002772 -0.001562 0.000054 0.008732 -0.018847 9 C 0.004275 0.007822 -0.002225 -0.001078 -0.011076 -0.012771 10 H 0.001272 0.004458 -0.000613 0.000235 -0.003185 -0.000146 11 C 0.000886 0.004260 -0.000307 0.000200 -0.001758 -0.000325 12 H 0.000157 0.000699 0.000002 -0.000103 -0.002003 -0.000483 13 H 0.000237 0.001080 0.000050 0.000051 -0.002221 0.001073 14 H -0.000228 -0.000329 0.000039 -0.000001 0.000062 -0.000545 15 C 0.011342 0.038757 -0.006506 -0.002866 0.049113 -0.042529 16 H 0.000074 -0.003477 0.000478 -0.000763 -0.007954 -0.001629 17 H 0.000242 0.003787 0.000123 0.000408 0.002372 0.008847 18 H 0.001107 0.007155 -0.000933 0.000176 0.004709 -0.004636 19 O 0.003537 -0.015479 -0.002391 -0.003950 0.056068 0.011783 20 O -0.007313 -0.009577 0.002480 0.004658 -0.008237 0.004401 21 O 0.000008 -0.000315 -0.000093 -0.000038 0.001392 -0.002395 22 O -0.000128 -0.000240 0.000053 -0.000012 -0.000141 0.001158 23 H -0.000016 -0.000045 0.000014 -0.000004 0.000030 0.000052 7 8 9 10 11 12 1 H -0.001327 0.001163 0.004275 0.001272 0.000886 0.000157 2 C -0.008676 0.002772 0.007822 0.004458 0.004260 0.000699 3 H 0.000880 -0.001562 -0.002225 -0.000613 -0.000307 0.000002 4 H -0.000019 0.000054 -0.001078 0.000235 0.000200 -0.000103 5 C -0.026334 0.008732 -0.011076 -0.003185 -0.001758 -0.002003 6 C 0.013671 -0.018847 -0.012771 -0.000146 -0.000325 -0.000483 7 H 0.003469 -0.006155 0.011370 0.000011 -0.000046 0.000514 8 H -0.006155 0.013157 -0.001869 0.001923 0.000568 0.000072 9 C 0.011370 -0.001869 0.013842 -0.004349 -0.001518 0.000481 10 H 0.000011 0.001923 -0.004349 0.001729 0.000301 0.000051 11 C -0.000046 0.000568 -0.001518 0.000301 0.001065 0.000023 12 H 0.000514 0.000072 0.000481 0.000051 0.000023 -0.002176 13 H 0.001785 -0.000246 -0.000253 -0.000632 -0.000677 -0.000353 14 H 0.000173 -0.000341 0.001835 -0.000370 -0.001857 0.000313 15 C 0.009920 -0.001099 -0.002490 -0.001120 -0.001053 0.000703 16 H -0.000584 0.000288 0.000431 0.000120 0.000012 0.000065 17 H 0.001840 0.000401 -0.001420 -0.000197 -0.000121 -0.000086 18 H 0.000766 -0.000345 -0.000016 -0.000144 -0.000105 0.000024 19 O -0.000750 0.001831 -0.002180 0.001033 0.000404 0.001988 20 O 0.000521 -0.000895 0.000315 0.000055 0.000910 -0.000438 21 O -0.000916 0.001313 0.000042 0.000542 0.000287 -0.000006 22 O 0.000141 -0.000740 0.000316 -0.000214 -0.000213 -0.000040 23 H 0.000001 -0.000032 -0.000014 -0.000078 0.000019 0.000001 13 14 15 16 17 18 1 H 0.000237 -0.000228 0.011342 0.000074 0.000242 0.001107 2 C 0.001080 -0.000329 0.038757 -0.003477 0.003787 0.007155 3 H 0.000050 0.000039 -0.006506 0.000478 0.000123 -0.000933 4 H 0.000051 -0.000001 -0.002866 -0.000763 0.000408 0.000176 5 C -0.002221 0.000062 0.049113 -0.007954 0.002372 0.004709 6 C 0.001073 -0.000545 -0.042529 -0.001629 0.008847 -0.004636 7 H 0.001785 0.000173 0.009920 -0.000584 0.001840 0.000766 8 H -0.000246 -0.000341 -0.001099 0.000288 0.000401 -0.000345 9 C -0.000253 0.001835 -0.002490 0.000431 -0.001420 -0.000016 10 H -0.000632 -0.000370 -0.001120 0.000120 -0.000197 -0.000144 11 C -0.000677 -0.001857 -0.001053 0.000012 -0.000121 -0.000105 12 H -0.000353 0.000313 0.000703 0.000065 -0.000086 0.000024 13 H 0.000295 0.000575 -0.000516 -0.000056 -0.000014 0.000003 14 H 0.000575 0.001187 -0.000056 -0.000013 0.000002 0.000016 15 C -0.000516 -0.000056 -0.005896 0.012171 -0.016838 -0.004361 16 H -0.000056 -0.000013 0.012171 -0.001003 0.000414 0.001598 17 H -0.000014 0.000002 -0.016838 0.000414 0.003186 -0.001898 18 H 0.000003 0.000016 -0.004361 0.001598 -0.001898 -0.004441 19 O -0.000242 -0.000955 -0.048596 0.000730 0.003788 -0.007017 20 O 0.000255 0.000183 0.009727 0.001053 -0.004701 0.004850 21 O 0.000100 -0.000088 0.000130 0.000070 -0.000032 -0.000005 22 O 0.000092 0.000063 0.000095 -0.000025 0.000001 0.000013 23 H 0.000005 0.000007 0.000025 -0.000002 0.000002 0.000003 19 20 21 22 23 1 H 0.003537 -0.007313 0.000008 -0.000128 -0.000016 2 C -0.015479 -0.009577 -0.000315 -0.000240 -0.000045 3 H -0.002391 0.002480 -0.000093 0.000053 0.000014 4 H -0.003950 0.004658 -0.000038 -0.000012 -0.000004 5 C 0.056068 -0.008237 0.001392 -0.000141 0.000030 6 C 0.011783 0.004401 -0.002395 0.001158 0.000052 7 H -0.000750 0.000521 -0.000916 0.000141 0.000001 8 H 0.001831 -0.000895 0.001313 -0.000740 -0.000032 9 C -0.002180 0.000315 0.000042 0.000316 -0.000014 10 H 0.001033 0.000055 0.000542 -0.000214 -0.000078 11 C 0.000404 0.000910 0.000287 -0.000213 0.000019 12 H 0.001988 -0.000438 -0.000006 -0.000040 0.000001 13 H -0.000242 0.000255 0.000100 0.000092 0.000005 14 H -0.000955 0.000183 -0.000088 0.000063 0.000007 15 C -0.048596 0.009727 0.000130 0.000095 0.000025 16 H 0.000730 0.001053 0.000070 -0.000025 -0.000002 17 H 0.003788 -0.004701 -0.000032 0.000001 0.000002 18 H -0.007017 0.004850 -0.000005 0.000013 0.000003 19 O 0.464709 -0.172533 0.000026 -0.000090 -0.000009 20 O -0.172533 0.881189 -0.000086 0.000006 -0.000002 21 O 0.000026 -0.000086 0.000437 -0.000408 0.000023 22 O -0.000090 0.000006 -0.000408 0.000231 -0.000010 23 H -0.000009 -0.000002 0.000023 -0.000010 0.000006 Mulliken charges and spin densities: 1 2 1 H 0.300915 -0.000405 2 C -1.400438 -0.002464 3 H 0.319708 0.000344 4 H 0.193454 -0.001927 5 C 2.218803 -0.002344 6 C -0.757603 0.010748 7 H 0.362827 0.000254 8 H 0.313267 0.000144 9 C 0.653640 -0.000530 10 H 0.266633 0.000685 11 C -1.012137 0.000957 12 H 0.368508 -0.000597 13 H 0.249778 0.000389 14 H 0.180252 -0.000327 15 C -1.560986 -0.001944 16 H 0.249155 0.001998 17 H 0.215024 0.000104 18 H 0.308025 -0.003479 19 O -0.276156 0.291704 20 O -0.488173 0.706821 21 O -0.538698 -0.000013 22 O -0.314287 -0.000092 23 H 0.148488 -0.000024 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.586361 -0.004452 5 C 2.218803 -0.002344 6 C -0.081509 0.011145 9 C 0.920273 0.000154 11 C -0.213598 0.000421 15 C -0.788782 -0.003321 19 O -0.276156 0.291704 20 O -0.488173 0.706821 21 O -0.538698 -0.000013 22 O -0.165799 -0.000116 APT charges: 1 1 H 0.000707 2 C -0.044606 3 H 0.018386 4 H 0.018689 5 C 0.464528 6 C -0.043866 7 H -0.003355 8 H 0.016219 9 C 0.484931 10 H -0.058854 11 C -0.005774 12 H 0.018050 13 H 0.008965 14 H -0.005341 15 C -0.032660 16 H 0.014348 17 H 0.002478 18 H 0.012608 19 O -0.330568 20 O -0.122817 21 O -0.335078 22 O -0.322879 23 H 0.245888 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.006823 5 C 0.464528 6 C -0.031002 9 C 0.426077 11 C 0.015900 15 C -0.003226 19 O -0.330568 20 O -0.122817 21 O -0.335078 22 O -0.076991 Electronic spatial extent (au): = 1777.4381 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3779 Y= -1.4563 Z= 2.0096 Tot= 2.8386 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.2204 YY= -61.5495 ZZ= -59.2669 XY= 5.0465 XZ= 4.9563 YZ= -0.0562 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8747 YY= 0.7961 ZZ= 3.0787 XY= 5.0465 XZ= 4.9563 YZ= -0.0562 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 44.1367 YYY= 1.6949 ZZZ= -3.0780 XYY= 4.6977 XXY= -16.1061 XXZ= 23.1805 XZZ= 3.2439 YZZ= 0.2231 YYZ= 1.7261 XYZ= -5.4996 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1340.5420 YYYY= -520.3248 ZZZZ= -251.3491 XXXY= -23.2766 XXXZ= 80.5166 YYYX= -14.3919 YYYZ= -4.2109 ZZZX= 7.9388 ZZZY= -2.7908 XXYY= -335.1243 XXZZ= -265.9953 YYZZ= -128.1029 XXYZ= -12.2114 YYXZ= 4.1715 ZZXY= -9.6698 N-N= 5.995758834063D+02 E-N=-2.457036595509D+03 KE= 5.340864694508D+02 Exact polarizability: 106.745 -4.042 94.311 0.260 -0.357 82.509 Approx polarizability: 105.810 -6.575 101.261 -1.238 -1.933 93.598 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00025 -1.10881 -0.39565 -0.36986 2 C(13) 0.00237 2.66920 0.95244 0.89035 3 H(1) -0.00047 -2.11776 -0.75567 -0.70641 4 H(1) -0.00006 -0.24839 -0.08863 -0.08285 5 C(13) -0.00954 -10.72301 -3.82624 -3.57681 6 C(13) -0.00086 -0.97233 -0.34695 -0.32433 7 H(1) -0.00015 -0.65558 -0.23393 -0.21868 8 H(1) -0.00042 -1.87874 -0.67038 -0.62668 9 C(13) -0.00022 -0.24468 -0.08731 -0.08162 10 H(1) 0.00006 0.25264 0.09015 0.08427 11 C(13) 0.00107 1.20356 0.42946 0.40146 12 H(1) 0.00015 0.66202 0.23623 0.22083 13 H(1) -0.00003 -0.13399 -0.04781 -0.04469 14 H(1) 0.00013 0.59666 0.21290 0.19903 15 C(13) 0.00388 4.36432 1.55730 1.45578 16 H(1) -0.00028 -1.26266 -0.45055 -0.42118 17 H(1) -0.00022 -0.97759 -0.34883 -0.32609 18 H(1) -0.00019 -0.85269 -0.30426 -0.28443 19 O(17) 0.03974 -24.09212 -8.59667 -8.03627 20 O(17) 0.03994 -24.20926 -8.63847 -8.07534 21 O(17) 0.00001 -0.00716 -0.00255 -0.00239 22 O(17) -0.00009 0.05295 0.01889 0.01766 23 H(1) 0.00000 -0.01308 -0.00467 -0.00436 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000606 -0.005045 0.005651 2 Atom -0.007789 -0.006886 0.014675 3 Atom -0.001073 0.000858 0.000215 4 Atom -0.005436 0.000537 0.004899 5 Atom 0.000078 0.006692 -0.006770 6 Atom 0.005211 -0.001270 -0.003941 7 Atom 0.005723 -0.003043 -0.002680 8 Atom 0.002059 0.000297 -0.002356 9 Atom 0.005276 -0.002652 -0.002624 10 Atom 0.003083 -0.001939 -0.001143 11 Atom 0.006620 -0.003054 -0.003565 12 Atom 0.006626 -0.001658 -0.004968 13 Atom 0.003892 -0.001711 -0.002181 14 Atom 0.002252 -0.000931 -0.001321 15 Atom -0.000149 0.015756 -0.015607 16 Atom -0.002186 0.005819 -0.003633 17 Atom -0.004943 0.005631 -0.000688 18 Atom -0.005933 0.014971 -0.009037 19 Atom -0.579997 -0.219328 0.799326 20 Atom -1.011689 -0.448889 1.460579 21 Atom 0.002068 -0.001008 -0.001060 22 Atom 0.001170 -0.000490 -0.000680 23 Atom 0.000909 -0.000402 -0.000507 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001780 0.007490 -0.002634 2 Atom -0.004521 -0.000263 -0.010598 3 Atom -0.003211 0.002292 -0.003651 4 Atom -0.001983 0.001997 -0.010322 5 Atom -0.009997 0.003194 -0.004168 6 Atom -0.006085 -0.000805 0.000214 7 Atom -0.004511 -0.004787 0.002323 8 Atom -0.003597 -0.000101 0.000210 9 Atom -0.001291 0.001096 -0.000298 10 Atom -0.001007 0.002187 -0.000469 11 Atom 0.002954 -0.000348 0.000184 12 Atom 0.006931 0.003169 0.002433 13 Atom 0.002734 -0.001688 -0.000664 14 Atom 0.001501 0.000671 0.000347 15 Atom 0.011516 0.002855 0.004904 16 Atom -0.002390 0.000525 -0.000777 17 Atom -0.001920 -0.001025 0.006434 18 Atom 0.001911 -0.000811 0.001021 19 Atom 0.378838 0.694767 0.953307 20 Atom 0.728593 1.229549 1.735612 21 Atom -0.000531 0.000052 0.000070 22 Atom -0.000788 0.000125 -0.000029 23 Atom -0.000450 0.000220 -0.000069 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0057 -3.026 -1.080 -1.009 0.3260 0.9454 0.0043 1 H(1) Bbb -0.0056 -2.982 -1.064 -0.995 0.7730 -0.2639 -0.5769 Bcc 0.0113 6.007 2.144 2.004 0.5443 -0.1914 0.8168 Baa -0.0141 -1.898 -0.677 -0.633 0.5628 0.7741 0.2898 2 C(13) Bbb -0.0050 -0.665 -0.237 -0.222 0.8247 -0.5022 -0.2601 Bcc 0.0191 2.562 0.914 0.855 0.0558 -0.3854 0.9210 Baa -0.0036 -1.904 -0.679 -0.635 0.6403 0.7088 0.2961 3 H(1) Bbb -0.0027 -1.453 -0.518 -0.485 -0.6071 0.2308 0.7604 Bcc 0.0063 3.356 1.198 1.120 -0.4706 0.6666 -0.5781 Baa -0.0079 -4.199 -1.498 -1.401 0.1357 0.7808 0.6099 4 H(1) Bbb -0.0058 -3.099 -1.106 -1.034 0.9801 -0.0157 -0.1980 Bcc 0.0137 7.298 2.604 2.434 0.1450 -0.6246 0.7673 Baa -0.0080 -1.080 -0.385 -0.360 -0.2622 0.0938 0.9605 5 C(13) Bbb -0.0071 -0.956 -0.341 -0.319 0.7781 0.6093 0.1529 Bcc 0.0152 2.036 0.726 0.679 -0.5708 0.7874 -0.2327 Baa -0.0050 -0.668 -0.238 -0.223 0.5125 0.8281 0.2269 6 C(13) Bbb -0.0039 -0.528 -0.189 -0.176 -0.0649 -0.2262 0.9719 Bcc 0.0089 1.196 0.427 0.399 0.8562 -0.5129 -0.0622 Baa -0.0052 -2.771 -0.989 -0.924 0.0374 0.7684 -0.6389 7 H(1) Bbb -0.0047 -2.500 -0.892 -0.834 0.5328 0.5255 0.6633 Bcc 0.0099 5.271 1.881 1.758 0.8454 -0.3652 -0.3898 Baa -0.0026 -1.374 -0.490 -0.458 0.5459 0.7155 -0.4360 8 H(1) Bbb -0.0023 -1.234 -0.440 -0.412 0.2898 0.3270 0.8995 Bcc 0.0049 2.608 0.930 0.870 0.7862 -0.6173 -0.0289 Baa -0.0029 -0.395 -0.141 -0.132 0.0495 0.8106 0.5835 9 C(13) Bbb -0.0027 -0.361 -0.129 -0.120 -0.2016 -0.5640 0.8008 Bcc 0.0056 0.756 0.270 0.252 0.9782 -0.1573 0.1355 Baa -0.0022 -1.151 -0.411 -0.384 -0.0095 0.8995 0.4368 10 H(1) Bbb -0.0021 -1.096 -0.391 -0.366 -0.4242 -0.3992 0.8128 Bcc 0.0042 2.247 0.802 0.749 0.9055 -0.1776 0.3854 Baa -0.0040 -0.542 -0.194 -0.181 -0.2463 0.8301 -0.5003 11 C(13) Bbb -0.0034 -0.458 -0.164 -0.153 -0.1136 0.4879 0.8655 Bcc 0.0075 1.001 0.357 0.334 0.9625 0.2700 -0.0259 Baa -0.0063 -3.370 -1.202 -1.124 0.1341 -0.6081 0.7824 12 H(1) Bbb -0.0052 -2.771 -0.989 -0.924 -0.5227 0.6274 0.5772 Bcc 0.0115 6.141 2.191 2.048 0.8419 0.4864 0.2337 Baa -0.0028 -1.508 -0.538 -0.503 -0.3953 0.9138 -0.0931 13 H(1) Bbb -0.0026 -1.393 -0.497 -0.465 0.1775 0.1754 0.9684 Bcc 0.0054 2.901 1.035 0.968 0.9012 0.3662 -0.2316 Baa -0.0016 -0.839 -0.299 -0.280 -0.2335 0.8249 -0.5148 14 H(1) Bbb -0.0014 -0.751 -0.268 -0.250 -0.3307 0.4305 0.8398 Bcc 0.0030 1.590 0.567 0.530 0.9144 0.3664 0.1722 Baa -0.0165 -2.208 -0.788 -0.736 -0.0894 -0.1186 0.9889 15 C(13) Bbb -0.0062 -0.830 -0.296 -0.277 0.8830 -0.4687 0.0236 Bcc 0.0226 3.038 1.084 1.013 0.4607 0.8753 0.1466 Baa -0.0038 -2.029 -0.724 -0.677 -0.3081 0.0003 0.9514 16 H(1) Bbb -0.0028 -1.469 -0.524 -0.490 0.9129 0.2814 0.2955 Bcc 0.0066 3.498 1.248 1.167 -0.2676 0.9596 -0.0870 Baa -0.0053 -2.825 -1.008 -0.942 0.9622 0.2424 -0.1244 17 H(1) Bbb -0.0047 -2.487 -0.888 -0.830 0.2311 -0.4844 0.8438 Bcc 0.0100 5.312 1.895 1.772 -0.1443 0.8406 0.5220 Baa -0.0093 -4.976 -1.775 -1.660 0.2646 -0.0612 0.9624 18 H(1) Bbb -0.0059 -3.124 -1.115 -1.042 0.9603 -0.0749 -0.2688 Bcc 0.0152 8.100 2.890 2.702 0.0886 0.9953 0.0390 Baa -0.8717 63.075 22.507 21.040 0.8825 0.1425 -0.4482 19 O(17) Bbb -0.7794 56.397 20.124 18.812 -0.3310 0.8651 -0.3767 Bcc 1.6511 -119.472 -42.631 -39.852 0.3341 0.4808 0.8107 Baa -1.5214 110.085 39.281 36.720 0.9415 -0.1957 -0.2743 20 O(17) Bbb -1.4750 106.729 38.084 35.601 0.0272 0.8555 -0.5172 Bcc 2.9964 -216.814 -77.365 -72.321 0.3359 0.4795 0.8107 Baa -0.0012 0.084 0.030 0.028 0.1371 0.7726 -0.6199 21 O(17) Bbb -0.0010 0.072 0.026 0.024 0.0930 0.6130 0.7846 Bcc 0.0022 -0.156 -0.056 -0.052 0.9862 -0.1652 0.0122 Baa -0.0008 0.058 0.021 0.019 0.3739 0.9140 -0.1573 22 O(17) Bbb -0.0007 0.050 0.018 0.017 0.0047 0.1678 0.9858 Bcc 0.0015 -0.108 -0.039 -0.036 0.9274 -0.3694 0.0584 Baa -0.0005 -0.289 -0.103 -0.096 0.2484 0.9310 0.2673 23 H(1) Bbb -0.0005 -0.288 -0.103 -0.096 -0.2119 -0.2170 0.9529 Bcc 0.0011 0.577 0.206 0.193 0.9452 -0.2934 0.1434 --------------------------------------------------------------------------------- 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 --- -5.5338 0.0003 0.0006 0.0006 3.4108 8.3098 Low frequencies --- 45.1829 87.0602 112.7488 Diagonal vibrational polarizability: 45.4063119 14.7261860 43.7408671 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 45.1675 87.0561 112.7479 Red. masses -- 4.2732 4.7403 4.2482 Frc consts -- 0.0051 0.0212 0.0318 IR Inten -- 1.6560 1.2215 0.3183 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.17 -0.03 0.05 0.12 -0.02 0.12 -0.26 0.19 2 6 -0.06 0.16 0.04 0.10 0.08 0.01 -0.07 -0.12 0.08 3 1 -0.12 0.16 0.14 0.17 0.13 0.01 -0.28 -0.28 0.03 4 1 -0.07 0.24 0.01 0.11 0.02 0.05 -0.11 0.09 0.02 5 6 -0.01 0.01 0.04 0.02 0.07 0.01 -0.01 0.01 0.09 6 6 0.01 -0.04 0.07 -0.01 0.17 -0.08 0.01 -0.05 0.13 7 1 0.04 -0.04 0.07 -0.08 0.32 -0.04 0.03 -0.18 0.10 8 1 -0.02 -0.05 0.08 0.00 0.16 -0.25 -0.01 -0.05 0.26 9 6 0.02 -0.07 0.09 0.05 0.05 0.00 0.03 0.02 0.01 10 1 0.10 -0.18 0.07 -0.01 0.00 -0.01 0.11 0.10 0.03 11 6 -0.06 -0.06 0.26 0.18 0.07 0.05 0.01 0.00 -0.10 12 1 -0.04 -0.13 0.36 0.10 0.09 -0.12 0.09 0.06 0.05 13 1 -0.15 0.05 0.29 0.40 0.13 0.06 -0.17 -0.10 -0.11 14 1 -0.05 -0.07 0.26 0.11 0.01 0.24 0.11 0.03 -0.29 15 6 0.00 -0.04 0.13 0.09 0.00 0.06 -0.05 0.12 -0.05 16 1 -0.02 -0.01 0.23 0.20 0.04 0.05 -0.07 0.06 -0.19 17 1 0.04 -0.15 0.13 0.05 0.00 0.05 -0.07 0.27 -0.05 18 1 -0.01 -0.01 0.08 0.09 -0.09 0.10 -0.05 0.11 -0.03 19 8 0.03 -0.03 -0.10 -0.11 0.04 0.06 0.10 0.11 0.22 20 8 0.01 0.01 -0.19 -0.21 -0.23 -0.12 -0.08 -0.10 -0.24 21 8 -0.01 0.05 -0.03 0.05 -0.06 0.04 0.00 0.00 -0.07 22 8 0.06 0.01 -0.24 -0.13 -0.13 -0.04 0.05 0.03 -0.03 23 1 0.12 -0.06 -0.28 -0.13 -0.26 0.01 0.11 0.08 -0.10 4 5 6 A A A Frequencies -- 140.6675 193.7103 216.1493 Red. masses -- 4.3150 2.9207 1.9271 Frc consts -- 0.0503 0.0646 0.0530 IR Inten -- 3.0959 6.7235 60.8078 Atom AN X Y Z X Y Z X Y Z 1 1 0.14 0.02 -0.05 0.20 0.00 -0.04 -0.01 0.01 -0.01 2 6 0.07 0.04 -0.02 0.22 -0.02 -0.01 -0.03 0.02 0.00 3 1 0.06 0.02 -0.05 0.32 0.01 -0.07 -0.07 0.01 0.01 4 1 0.09 0.09 0.05 0.26 -0.09 0.11 -0.04 0.06 -0.02 5 6 -0.04 0.03 -0.03 0.05 -0.01 -0.02 -0.02 0.01 0.00 6 6 -0.06 0.01 -0.12 0.00 -0.03 -0.12 -0.01 -0.03 -0.01 7 1 -0.11 0.11 -0.10 -0.03 0.03 -0.10 0.00 -0.03 -0.01 8 1 -0.09 -0.02 -0.24 0.02 -0.03 -0.17 -0.03 -0.04 0.00 9 6 0.02 -0.10 -0.08 -0.07 -0.02 -0.04 0.00 -0.04 0.01 10 1 0.08 -0.24 -0.11 -0.14 -0.06 -0.05 -0.06 -0.01 0.02 11 6 0.02 -0.07 0.14 -0.14 -0.02 0.02 0.02 -0.05 -0.06 12 1 0.00 -0.14 0.13 -0.07 -0.05 0.20 -0.06 -0.03 -0.25 13 1 0.09 0.10 0.18 -0.33 0.02 0.04 0.23 -0.09 -0.07 14 1 -0.01 -0.15 0.28 -0.07 -0.02 -0.09 -0.07 -0.02 0.07 15 6 -0.11 0.04 0.03 -0.10 0.04 0.08 -0.06 0.03 0.00 16 1 -0.09 0.04 -0.01 -0.08 0.01 0.01 -0.07 0.01 -0.02 17 1 -0.21 0.05 0.02 -0.27 0.05 0.06 -0.08 0.04 0.00 18 1 -0.09 0.06 0.13 -0.05 0.08 0.25 -0.05 0.05 0.03 19 8 -0.06 0.04 0.02 0.10 0.03 0.04 -0.04 0.01 0.00 20 8 -0.08 -0.03 -0.03 0.06 -0.01 -0.10 -0.04 -0.02 0.03 21 8 -0.02 -0.08 -0.17 -0.01 0.05 0.09 0.06 0.03 0.09 22 8 0.22 0.10 0.22 -0.09 0.00 0.01 0.15 0.02 -0.10 23 1 0.27 0.42 0.08 -0.34 -0.10 0.30 -0.55 -0.07 0.67 7 8 9 A A A Frequencies -- 236.8417 237.8781 242.4552 Red. masses -- 1.1208 1.2520 1.8255 Frc consts -- 0.0370 0.0417 0.0632 IR Inten -- 0.1602 27.4088 17.7862 Atom AN X Y Z X Y Z X Y Z 1 1 -0.29 0.17 -0.05 0.06 -0.02 0.01 -0.07 -0.10 0.07 2 6 0.01 0.02 -0.01 -0.03 0.03 0.00 -0.02 -0.10 0.03 3 1 0.32 0.22 0.01 -0.14 -0.04 0.01 0.02 -0.09 0.00 4 1 0.05 -0.34 0.02 -0.05 0.15 -0.03 -0.02 -0.17 0.01 5 6 0.00 0.02 -0.01 0.01 0.01 0.00 -0.01 -0.04 0.03 6 6 0.00 -0.01 0.01 0.00 0.02 0.01 -0.03 0.03 0.00 7 1 0.03 -0.02 0.01 0.00 0.02 0.01 -0.09 0.06 0.00 8 1 -0.03 -0.02 0.02 0.01 0.03 0.01 0.03 0.05 -0.05 9 6 0.01 -0.02 0.01 0.02 0.01 -0.02 -0.02 0.04 -0.03 10 1 0.01 0.00 0.01 0.07 0.00 -0.02 0.01 0.02 -0.03 11 6 -0.02 -0.02 -0.01 -0.01 0.01 0.04 0.07 0.06 0.05 12 1 0.06 -0.01 0.15 0.17 0.03 0.42 -0.02 0.07 -0.16 13 1 -0.22 -0.06 -0.02 -0.44 0.02 0.05 0.35 0.16 0.06 14 1 0.07 -0.01 -0.18 0.19 0.00 -0.28 -0.02 -0.02 0.29 15 6 0.00 0.03 -0.03 0.07 -0.02 -0.02 0.00 -0.06 0.05 16 1 -0.27 0.04 0.27 0.15 0.00 -0.06 -0.20 -0.03 0.32 17 1 0.33 -0.21 0.00 0.06 0.02 -0.02 0.25 -0.29 0.07 18 1 -0.06 0.26 -0.35 0.07 -0.11 -0.01 -0.04 0.12 -0.20 19 8 -0.01 0.03 0.02 -0.01 0.00 -0.01 0.06 -0.02 0.03 20 8 -0.03 -0.03 0.01 0.00 -0.01 0.02 0.05 0.06 -0.07 21 8 0.01 -0.01 0.01 0.00 -0.04 -0.07 -0.05 -0.01 -0.09 22 8 0.03 -0.01 0.00 -0.01 -0.01 0.02 -0.04 0.03 0.00 23 1 0.03 0.00 0.00 -0.41 0.00 0.44 -0.36 0.07 0.34 10 11 12 A A A Frequencies -- 271.6437 295.3481 323.5985 Red. masses -- 1.1309 2.0738 2.9043 Frc consts -- 0.0492 0.1066 0.1792 IR Inten -- 2.8725 1.7682 1.7341 Atom AN X Y Z X Y Z X Y Z 1 1 0.37 -0.19 0.03 0.11 0.11 -0.06 -0.10 -0.04 0.11 2 6 0.01 0.00 -0.02 0.04 0.11 0.01 -0.03 -0.04 0.05 3 1 -0.37 -0.25 -0.05 -0.02 0.09 0.07 0.01 -0.03 0.02 4 1 -0.04 0.43 -0.06 0.03 0.22 0.01 -0.04 -0.12 0.00 5 6 0.02 0.00 -0.02 0.05 0.03 0.01 -0.01 0.04 0.05 6 6 0.01 0.01 -0.05 0.04 -0.06 0.05 -0.04 0.06 -0.08 7 1 -0.02 0.06 -0.04 0.09 -0.16 0.02 -0.16 0.27 -0.02 8 1 0.00 0.01 -0.10 0.00 -0.06 0.17 -0.07 0.04 -0.31 9 6 0.01 0.00 -0.02 0.00 -0.02 -0.01 -0.02 -0.07 -0.02 10 1 -0.02 -0.02 -0.02 0.07 -0.02 -0.01 -0.06 -0.09 -0.02 11 6 -0.02 -0.01 -0.01 -0.13 -0.04 0.02 -0.13 -0.10 -0.06 12 1 -0.01 -0.02 0.03 -0.33 -0.20 -0.31 -0.21 -0.20 -0.15 13 1 -0.08 -0.01 -0.01 0.22 0.02 0.03 -0.08 -0.14 -0.07 14 1 -0.01 0.01 -0.05 -0.39 0.06 0.34 -0.25 0.03 -0.01 15 6 0.00 -0.01 0.02 0.08 0.07 -0.09 0.20 -0.08 0.03 16 1 -0.24 0.01 0.30 0.02 0.05 -0.08 0.41 0.01 0.05 17 1 0.24 -0.25 0.04 0.22 0.11 -0.07 0.24 -0.08 0.03 18 1 -0.05 0.21 -0.23 0.05 0.08 -0.22 0.17 -0.33 -0.01 19 8 -0.01 0.01 0.01 0.03 0.03 0.03 -0.01 0.08 0.09 20 8 -0.01 -0.02 0.02 0.02 -0.08 0.04 -0.04 0.16 -0.06 21 8 0.03 0.02 0.04 -0.04 -0.03 -0.09 0.01 -0.03 0.03 22 8 -0.01 -0.01 0.01 -0.07 -0.01 0.02 0.06 -0.03 0.00 23 1 0.10 -0.04 -0.10 -0.19 0.01 0.14 0.09 -0.02 -0.04 13 14 15 A A A Frequencies -- 358.1309 388.8899 420.4813 Red. masses -- 2.9977 2.6734 2.2248 Frc consts -- 0.2265 0.2382 0.2318 IR Inten -- 3.8806 0.4392 2.5222 Atom AN X Y Z X Y Z X Y Z 1 1 0.41 -0.26 0.10 0.32 0.10 -0.19 0.04 0.04 0.08 2 6 0.20 -0.12 0.01 0.13 0.09 0.01 0.01 0.02 0.14 3 1 0.20 -0.26 -0.29 0.08 0.08 0.05 0.00 0.03 0.19 4 1 0.26 -0.09 0.25 0.17 0.29 0.18 0.01 0.07 0.16 5 6 -0.03 0.05 0.01 -0.05 -0.05 -0.01 0.01 -0.05 0.12 6 6 0.02 0.01 0.14 -0.08 -0.05 0.01 -0.04 0.11 -0.01 7 1 0.17 -0.13 0.10 -0.03 -0.04 0.01 -0.25 0.47 0.07 8 1 -0.04 0.00 0.31 -0.06 -0.04 0.04 0.04 0.11 -0.42 9 6 0.05 0.03 0.08 -0.13 -0.05 0.06 0.01 0.01 0.04 10 1 0.15 0.08 0.09 -0.15 -0.04 0.06 0.02 0.00 0.03 11 6 -0.03 0.00 0.00 0.12 -0.03 -0.02 -0.03 -0.01 -0.03 12 1 -0.08 -0.06 -0.05 0.22 0.27 0.01 -0.04 -0.03 -0.04 13 1 -0.03 -0.07 -0.02 0.14 -0.13 -0.04 -0.07 -0.09 -0.05 14 1 -0.11 0.12 -0.01 0.31 -0.21 -0.13 -0.06 0.08 -0.09 15 6 0.01 0.03 -0.01 0.06 -0.07 -0.11 -0.03 0.09 -0.08 16 1 -0.03 0.03 0.02 0.09 -0.06 -0.12 -0.22 -0.05 -0.24 17 1 0.07 0.02 0.00 0.22 -0.01 -0.10 0.09 0.31 -0.06 18 1 0.00 0.06 -0.07 0.01 -0.18 -0.26 -0.05 0.21 -0.19 19 8 -0.14 -0.02 -0.13 0.01 0.00 0.06 0.01 -0.15 -0.06 20 8 -0.10 0.12 -0.05 -0.01 0.04 -0.01 0.05 -0.01 -0.03 21 8 0.01 -0.03 -0.03 -0.16 0.01 0.05 -0.01 -0.02 0.00 22 8 0.01 -0.03 0.00 0.03 0.06 -0.03 0.03 -0.02 0.00 23 1 -0.06 -0.02 0.07 0.02 0.12 -0.04 0.02 0.00 0.01 16 17 18 A A A Frequencies -- 449.4531 484.5629 522.0438 Red. masses -- 3.6771 3.2516 3.5563 Frc consts -- 0.4376 0.4498 0.5710 IR Inten -- 4.7033 1.4763 8.2899 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 -0.18 0.16 0.07 0.15 -0.35 0.05 -0.06 0.12 2 6 -0.02 -0.06 -0.08 0.03 0.06 -0.13 0.01 -0.01 0.04 3 1 -0.05 -0.17 -0.26 0.04 0.14 0.03 0.00 -0.06 -0.05 4 1 -0.03 -0.14 -0.16 0.04 0.17 -0.04 0.02 -0.02 0.07 5 6 0.05 0.13 -0.06 -0.04 -0.10 -0.09 -0.02 0.06 0.02 6 6 -0.01 0.11 0.03 0.03 0.11 0.07 -0.08 -0.01 -0.02 7 1 0.09 0.33 0.09 0.12 0.29 0.11 -0.08 -0.34 -0.10 8 1 -0.03 0.09 -0.15 0.12 0.14 -0.08 -0.04 0.02 0.30 9 6 -0.08 -0.03 0.18 0.05 0.10 0.14 -0.15 0.09 -0.13 10 1 -0.04 -0.01 0.18 0.14 0.17 0.15 -0.31 0.17 -0.10 11 6 0.00 -0.06 -0.04 -0.09 0.10 -0.01 -0.07 0.22 0.02 12 1 0.00 0.11 -0.15 -0.17 -0.03 -0.10 -0.05 0.13 0.13 13 1 0.05 -0.33 -0.11 -0.11 -0.05 -0.04 -0.09 0.50 0.08 14 1 0.03 0.00 -0.18 -0.23 0.33 -0.05 -0.06 0.08 0.17 15 6 0.04 0.08 0.12 -0.12 -0.15 -0.04 0.04 0.04 0.01 16 1 0.12 0.16 0.23 -0.12 -0.13 0.01 0.08 0.06 0.02 17 1 -0.08 -0.08 0.10 -0.22 -0.24 -0.05 0.11 0.05 0.01 18 1 0.07 0.08 0.24 -0.10 -0.10 0.06 0.02 -0.03 -0.06 19 8 0.07 0.07 -0.10 0.04 0.01 0.12 0.03 0.00 -0.04 20 8 0.09 -0.14 0.04 0.01 0.03 -0.01 0.04 -0.05 0.01 21 8 -0.20 -0.07 -0.02 0.00 -0.09 -0.04 -0.04 -0.12 0.08 22 8 0.05 0.02 -0.03 0.08 -0.08 -0.01 0.19 -0.14 -0.03 23 1 -0.03 0.15 0.02 0.03 -0.02 0.03 0.17 -0.04 -0.05 19 20 21 A A A Frequencies -- 628.6075 756.8996 836.5787 Red. masses -- 3.2382 5.2971 2.2310 Frc consts -- 0.7539 1.7880 0.9200 IR Inten -- 7.6990 3.8219 0.2324 Atom AN X Y Z X Y Z X Y Z 1 1 -0.20 0.08 -0.03 -0.01 -0.02 0.27 -0.07 -0.02 0.29 2 6 0.01 -0.01 -0.03 0.00 -0.02 0.26 0.00 0.02 0.14 3 1 -0.14 0.05 0.30 -0.02 -0.01 0.34 -0.07 -0.03 0.14 4 1 -0.11 0.04 -0.40 -0.01 -0.02 0.25 -0.03 -0.01 0.03 5 6 0.22 -0.12 0.01 0.08 -0.10 0.02 0.00 0.09 -0.06 6 6 0.18 -0.05 -0.08 0.13 -0.11 -0.05 0.07 0.17 -0.10 7 1 0.23 -0.07 -0.08 0.04 0.17 0.02 0.41 -0.33 -0.22 8 1 0.28 -0.01 -0.02 0.28 -0.07 -0.33 0.02 0.19 0.50 9 6 -0.06 0.01 0.03 0.00 0.00 0.04 0.01 0.03 -0.02 10 1 -0.15 0.02 0.03 0.00 0.04 0.05 -0.13 -0.10 -0.04 11 6 -0.01 0.04 0.00 -0.01 0.06 0.00 0.03 -0.09 0.01 12 1 0.02 0.12 0.01 0.00 0.12 -0.02 -0.02 -0.22 0.00 13 1 0.01 0.03 0.00 0.02 0.04 -0.01 -0.05 -0.16 0.00 14 1 0.05 -0.03 -0.02 0.01 0.04 -0.01 -0.05 0.04 -0.03 15 6 0.07 0.08 0.05 -0.09 -0.17 -0.08 -0.06 -0.07 -0.06 16 1 -0.20 -0.06 -0.06 -0.11 -0.20 -0.13 -0.04 -0.04 0.01 17 1 -0.08 0.16 0.04 -0.09 -0.16 -0.09 -0.13 -0.17 -0.07 18 1 0.12 0.41 0.18 -0.10 -0.19 -0.09 -0.05 -0.06 -0.02 19 8 -0.10 -0.05 0.05 -0.03 0.35 -0.19 0.01 -0.06 0.03 20 8 -0.11 0.11 -0.02 -0.02 -0.06 0.04 0.01 0.01 -0.01 21 8 -0.12 -0.05 0.00 -0.03 -0.01 -0.01 -0.05 -0.02 0.02 22 8 0.03 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.02 -0.01 23 1 0.00 0.08 -0.01 -0.01 0.02 0.00 -0.01 0.05 -0.01 22 23 24 A A A Frequencies -- 864.1484 904.4046 940.1440 Red. masses -- 2.4220 1.9784 1.8505 Frc consts -- 1.0656 0.9534 0.9637 IR Inten -- 3.5151 11.0893 7.4937 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.04 -0.16 0.06 -0.05 0.07 -0.04 0.04 -0.11 2 6 0.02 -0.02 -0.06 -0.03 0.03 0.01 0.02 -0.03 -0.01 3 1 0.00 0.03 0.09 0.05 -0.01 -0.20 -0.03 0.02 0.17 4 1 0.00 0.04 -0.12 0.02 -0.05 0.17 -0.02 0.04 -0.12 5 6 0.08 -0.09 0.04 -0.05 0.05 -0.01 0.01 -0.05 0.02 6 6 -0.07 0.13 0.14 0.11 -0.09 -0.01 -0.12 -0.03 -0.07 7 1 -0.21 0.00 0.11 0.10 0.23 0.07 -0.17 -0.27 -0.13 8 1 0.02 0.17 0.18 0.09 -0.12 -0.31 -0.16 -0.04 0.12 9 6 0.01 0.03 -0.13 0.11 -0.01 -0.03 0.12 -0.02 0.03 10 1 -0.09 0.25 -0.07 0.00 0.32 0.06 0.04 -0.22 -0.01 11 6 0.04 -0.14 -0.05 0.05 0.01 -0.06 0.08 0.08 0.03 12 1 0.04 -0.49 0.19 0.02 -0.42 0.18 -0.09 -0.28 -0.09 13 1 -0.09 0.28 0.06 -0.14 0.42 0.04 -0.17 -0.21 -0.03 14 1 -0.05 -0.22 0.21 -0.12 0.06 0.17 -0.20 0.63 -0.15 15 6 0.02 -0.05 0.00 -0.03 0.02 0.00 0.03 0.02 0.03 16 1 -0.21 -0.18 -0.10 0.14 0.12 0.07 0.00 -0.02 -0.04 17 1 -0.11 0.04 -0.01 0.06 -0.04 0.00 0.07 0.10 0.04 18 1 0.07 0.22 0.10 -0.06 -0.17 -0.07 0.02 0.03 -0.02 19 8 -0.01 0.09 -0.04 0.00 -0.05 0.03 0.00 0.04 -0.02 20 8 0.01 -0.01 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 21 8 -0.04 -0.02 0.06 -0.11 -0.06 0.07 -0.05 -0.06 0.05 22 8 0.00 0.03 -0.01 -0.01 0.06 -0.02 -0.02 0.07 -0.02 23 1 0.01 0.03 -0.02 -0.02 0.08 -0.02 -0.02 0.04 -0.01 25 26 27 A A A Frequencies -- 957.4338 1000.1483 1017.7501 Red. masses -- 1.4451 1.7844 2.0493 Frc consts -- 0.7805 1.0517 1.2506 IR Inten -- 0.3270 1.0017 4.1761 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 -0.10 0.44 0.16 -0.01 -0.28 0.21 -0.07 -0.07 2 6 0.03 0.10 -0.06 -0.08 -0.02 -0.06 -0.10 0.04 0.00 3 1 -0.05 -0.12 -0.40 0.12 0.04 -0.20 0.16 0.02 -0.38 4 1 -0.01 -0.20 -0.31 0.04 0.01 0.33 0.06 -0.06 0.50 5 6 0.04 0.05 0.07 -0.07 -0.09 0.06 -0.01 -0.01 0.00 6 6 0.00 -0.01 0.00 0.09 0.04 -0.06 0.04 0.02 0.00 7 1 -0.04 -0.01 0.00 0.08 -0.12 -0.10 -0.04 -0.04 -0.01 8 1 -0.03 -0.02 -0.01 0.39 0.16 0.13 0.07 0.03 0.03 9 6 0.01 -0.01 0.00 -0.03 0.07 -0.01 -0.02 -0.02 -0.03 10 1 -0.01 -0.04 0.00 -0.10 -0.04 -0.04 -0.05 -0.18 -0.06 11 6 0.00 0.02 0.00 0.03 -0.06 0.03 -0.04 0.03 0.02 12 1 -0.01 0.03 -0.02 -0.02 -0.11 -0.03 -0.02 0.23 -0.07 13 1 0.01 -0.02 -0.01 -0.02 -0.21 0.00 0.05 -0.08 -0.01 14 1 0.00 0.03 -0.02 -0.01 0.04 -0.04 0.04 -0.02 -0.07 15 6 -0.04 -0.11 0.04 -0.02 0.04 0.10 0.08 -0.04 -0.01 16 1 -0.21 -0.31 -0.32 0.09 0.01 -0.11 -0.24 -0.17 -0.05 17 1 0.15 0.31 0.06 0.34 0.33 0.14 -0.20 0.00 -0.04 18 1 -0.10 -0.04 -0.24 -0.11 -0.17 -0.22 0.15 0.36 0.19 19 8 0.00 0.00 0.01 0.00 0.04 -0.02 0.00 0.01 0.01 20 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 -0.02 0.03 -0.01 0.06 -0.16 0.04 22 8 0.00 0.00 0.00 0.01 -0.04 0.01 -0.04 0.14 -0.03 23 1 0.00 0.00 0.00 0.00 0.03 0.01 0.02 -0.06 -0.04 28 29 30 A A A Frequencies -- 1023.2813 1096.0232 1107.0054 Red. masses -- 2.3313 1.4888 2.8237 Frc consts -- 1.4382 1.0537 2.0388 IR Inten -- 1.9625 2.0791 15.8069 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 0.07 -0.06 0.01 0.04 -0.19 -0.02 -0.07 0.33 2 6 0.08 -0.05 -0.02 -0.02 -0.05 0.02 0.01 0.07 0.04 3 1 -0.11 0.00 0.33 0.01 0.04 0.18 -0.04 -0.06 -0.17 4 1 -0.04 0.08 -0.37 -0.01 0.09 0.11 0.01 -0.11 -0.01 5 6 -0.01 -0.02 0.02 -0.05 0.01 -0.05 -0.02 -0.06 -0.07 6 6 0.01 0.03 0.01 -0.03 0.02 -0.07 -0.10 -0.11 -0.09 7 1 0.12 0.04 0.01 0.40 0.00 -0.09 -0.07 -0.05 -0.08 8 1 0.06 0.05 0.06 -0.37 -0.09 0.05 0.10 -0.03 -0.08 9 6 -0.05 0.03 0.02 0.04 -0.04 0.08 -0.13 0.19 0.14 10 1 -0.04 0.08 0.03 0.11 0.18 0.13 -0.13 0.53 0.21 11 6 -0.05 -0.02 -0.01 -0.03 0.01 -0.06 0.08 -0.10 0.00 12 1 0.02 0.17 0.02 0.06 0.05 0.11 0.02 -0.41 0.09 13 1 0.07 0.07 0.01 0.03 0.32 0.01 -0.13 -0.08 0.02 14 1 0.07 -0.23 0.04 0.02 -0.20 0.13 -0.10 0.07 0.11 15 6 -0.09 0.04 0.04 0.05 -0.04 0.08 0.06 0.02 -0.01 16 1 0.26 0.16 0.01 -0.19 -0.24 -0.21 -0.04 0.00 0.03 17 1 0.30 0.10 0.08 0.10 0.34 0.09 -0.07 -0.01 -0.02 18 1 -0.19 -0.41 -0.25 0.03 0.19 -0.08 0.10 0.19 0.11 19 8 0.00 0.01 -0.02 0.01 0.02 0.00 0.00 0.00 0.01 20 8 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 21 8 0.10 -0.17 0.02 0.00 0.01 -0.01 0.10 -0.03 -0.06 22 8 -0.04 0.15 -0.04 0.00 0.00 0.00 0.00 0.03 0.00 23 1 0.03 -0.10 -0.05 -0.01 -0.01 0.01 0.03 -0.11 0.00 31 32 33 A A A Frequencies -- 1184.1343 1193.4293 1220.4771 Red. masses -- 2.0255 2.3005 2.6647 Frc consts -- 1.6733 1.9305 2.3386 IR Inten -- 38.8742 34.7003 10.4666 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 -0.01 -0.03 -0.08 0.10 -0.32 0.13 0.03 -0.39 2 6 -0.02 0.00 -0.01 0.02 -0.11 -0.01 -0.06 -0.06 -0.07 3 1 0.03 0.01 -0.06 0.02 0.08 0.36 0.17 0.10 -0.06 4 1 0.00 -0.01 0.02 -0.02 0.24 -0.03 0.00 0.14 0.15 5 6 0.04 0.00 0.04 -0.04 0.21 -0.01 0.15 0.13 0.21 6 6 -0.04 -0.02 -0.08 0.06 -0.08 0.04 0.03 0.01 -0.09 7 1 -0.31 -0.24 -0.13 -0.10 0.17 0.10 -0.34 -0.22 -0.12 8 1 -0.17 -0.07 -0.01 -0.01 -0.11 -0.21 -0.19 -0.06 0.11 9 6 0.18 0.14 -0.01 -0.05 0.10 -0.09 -0.05 -0.02 0.15 10 1 0.21 0.45 0.07 -0.14 0.21 -0.06 -0.21 -0.03 0.15 11 6 -0.10 -0.06 0.06 0.04 -0.03 0.09 0.03 0.00 -0.07 12 1 0.01 0.33 -0.01 -0.07 -0.06 -0.12 0.06 -0.13 0.13 13 1 0.28 -0.23 0.01 -0.02 -0.38 0.01 -0.10 0.25 0.00 14 1 0.20 -0.37 -0.08 0.00 0.18 -0.12 -0.10 -0.01 0.16 15 6 -0.01 0.00 -0.02 0.02 -0.08 0.03 -0.06 -0.03 -0.06 16 1 0.02 0.03 0.03 -0.22 -0.24 -0.16 -0.03 0.00 0.02 17 1 -0.03 -0.08 -0.02 -0.08 0.16 0.02 -0.12 -0.26 -0.08 18 1 0.00 -0.05 0.01 0.00 0.12 -0.10 -0.07 -0.22 -0.02 19 8 -0.01 0.00 0.00 0.05 -0.02 -0.01 -0.01 -0.01 -0.01 20 8 0.01 0.00 0.00 -0.04 0.01 0.01 0.00 0.00 0.00 21 8 -0.07 -0.02 0.04 0.00 -0.02 0.01 0.04 0.01 -0.05 22 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.02 0.10 -0.01 0.01 0.02 -0.01 0.00 -0.05 0.01 34 35 36 A A A Frequencies -- 1275.3082 1291.2080 1315.5597 Red. masses -- 5.1306 2.0172 1.9997 Frc consts -- 4.9164 1.9815 2.0391 IR Inten -- 2.2497 5.7109 13.0465 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.01 0.07 0.20 -0.10 -0.01 0.00 0.05 -0.10 2 6 0.00 0.01 0.02 -0.08 0.01 0.02 0.02 0.02 -0.03 3 1 -0.03 -0.02 0.02 0.14 0.09 -0.08 -0.02 -0.07 -0.18 4 1 0.01 -0.02 0.03 0.01 -0.04 0.28 -0.03 -0.05 -0.23 5 6 0.00 -0.02 -0.09 0.21 -0.04 -0.09 -0.08 -0.06 0.20 6 6 -0.04 0.03 0.00 -0.05 0.02 0.04 -0.01 0.01 -0.05 7 1 -0.49 -0.20 -0.05 0.25 0.12 0.06 0.66 0.16 -0.02 8 1 0.35 0.17 0.10 -0.58 -0.17 -0.05 -0.19 -0.05 0.03 9 6 0.05 0.00 0.08 -0.05 -0.01 -0.06 -0.03 -0.04 -0.05 10 1 0.07 -0.35 0.01 -0.01 0.27 -0.01 0.08 0.36 0.03 11 6 -0.03 0.00 -0.07 0.03 0.01 0.05 0.01 0.00 0.05 12 1 0.07 0.02 0.13 -0.06 -0.04 -0.11 -0.05 0.03 -0.11 13 1 0.05 0.22 -0.01 -0.05 -0.16 0.01 -0.04 -0.09 0.02 14 1 -0.01 -0.16 0.10 0.01 0.12 -0.07 0.01 0.11 -0.08 15 6 0.00 0.00 0.03 -0.08 0.02 0.03 0.03 0.01 -0.07 16 1 0.08 0.02 -0.03 0.18 0.05 -0.11 -0.09 0.06 0.18 17 1 0.06 0.09 0.03 0.22 -0.01 0.06 -0.12 -0.13 -0.07 18 1 -0.01 0.06 -0.05 -0.12 -0.19 -0.12 0.08 -0.01 0.20 19 8 0.34 -0.06 -0.10 0.04 -0.02 0.00 0.09 0.01 -0.05 20 8 -0.33 0.05 0.11 -0.05 0.02 0.01 -0.07 0.00 0.03 21 8 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 0.00 0.01 0.01 -0.03 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1355.5112 1384.4212 1399.0935 Red. masses -- 1.3030 1.3412 1.1916 Frc consts -- 1.4106 1.5146 1.3743 IR Inten -- 6.9307 12.7559 45.6646 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 -0.01 -0.10 -0.01 0.00 0.00 0.03 0.01 -0.07 2 6 -0.03 -0.02 0.01 0.00 -0.01 0.01 -0.01 -0.01 0.02 3 1 0.11 0.06 -0.04 0.02 0.01 0.00 0.07 0.01 -0.07 4 1 -0.04 0.03 -0.05 0.00 0.05 0.03 -0.03 0.04 -0.04 5 6 0.06 0.06 0.01 0.02 0.03 -0.03 0.03 0.02 -0.01 6 6 -0.10 -0.04 -0.03 -0.03 0.02 -0.01 -0.07 -0.02 0.00 7 1 0.24 0.10 0.00 -0.13 -0.09 -0.03 0.13 0.07 0.02 8 1 0.40 0.15 0.05 0.42 0.19 0.08 0.25 0.10 0.04 9 6 -0.04 0.03 -0.02 0.03 -0.15 -0.01 0.01 -0.02 0.01 10 1 0.77 -0.13 -0.07 -0.17 0.61 0.16 -0.08 0.06 0.03 11 6 0.01 -0.01 -0.01 0.00 -0.02 0.04 0.00 -0.03 0.00 12 1 0.00 -0.03 0.00 0.00 0.24 -0.13 0.04 0.17 -0.03 13 1 -0.03 0.03 -0.01 -0.02 0.13 0.07 0.00 0.14 0.04 14 1 0.00 -0.04 0.04 -0.05 0.21 -0.14 -0.08 0.13 -0.04 15 6 -0.01 -0.01 0.00 -0.01 -0.01 0.01 -0.01 0.00 0.00 16 1 -0.01 -0.03 -0.05 0.05 0.00 -0.03 0.02 -0.01 -0.03 17 1 -0.02 -0.05 0.00 0.01 0.02 0.01 0.01 -0.02 0.00 18 1 -0.02 -0.02 -0.04 -0.01 0.06 -0.04 -0.01 0.01 -0.02 19 8 -0.01 -0.01 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.02 0.00 0.03 -0.01 0.02 -0.03 0.05 -0.01 0.02 22 8 0.01 0.01 0.00 0.00 0.02 0.01 -0.03 -0.04 -0.02 23 1 0.05 -0.23 0.03 0.07 -0.35 0.04 -0.18 0.86 -0.13 40 41 42 A A A Frequencies -- 1409.0756 1422.6316 1429.1083 Red. masses -- 1.3103 1.2508 1.3264 Frc consts -- 1.5329 1.4915 1.5961 IR Inten -- 18.9043 22.6178 27.7791 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.17 0.28 -0.03 -0.16 0.30 0.00 0.09 -0.12 2 6 0.00 0.00 -0.10 0.01 0.02 -0.09 0.01 0.00 0.05 3 1 -0.10 0.14 0.36 -0.20 0.09 0.39 0.00 -0.08 -0.14 4 1 0.12 -0.04 0.32 0.14 -0.14 0.33 -0.05 -0.02 -0.17 5 6 0.01 0.02 0.04 -0.02 -0.01 0.01 -0.03 -0.02 -0.02 6 6 -0.02 -0.01 -0.01 0.03 0.01 -0.02 0.10 0.04 -0.01 7 1 0.08 0.05 0.00 -0.13 0.01 -0.01 -0.36 -0.13 -0.04 8 1 0.05 0.02 0.04 -0.05 0.00 0.10 -0.28 -0.10 0.01 9 6 0.00 0.00 0.00 -0.04 -0.03 -0.01 -0.07 0.00 0.00 10 1 0.05 0.00 0.00 0.32 0.14 0.02 0.50 0.09 0.00 11 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.04 -0.06 0.01 12 1 0.00 -0.02 0.02 0.00 0.07 -0.08 0.04 0.25 -0.19 13 1 0.03 -0.02 -0.01 -0.07 0.07 0.03 -0.23 0.23 0.08 14 1 0.01 -0.01 -0.01 -0.04 0.08 -0.01 -0.15 0.19 0.01 15 6 -0.06 -0.09 -0.05 0.04 0.06 0.03 -0.02 -0.03 -0.01 16 1 0.31 0.19 0.27 -0.27 -0.13 -0.15 0.17 0.09 0.12 17 1 0.22 0.34 -0.01 -0.17 -0.23 0.00 0.08 0.18 0.01 18 1 0.05 0.37 0.22 -0.03 -0.30 -0.12 0.01 0.18 0.05 19 8 0.00 0.00 0.00 0.01 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 0.01 0.00 0.01 0.00 -0.01 0.02 22 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 23 1 -0.01 0.05 -0.01 -0.03 0.15 -0.02 -0.02 0.10 -0.01 43 44 45 A A A Frequencies -- 1431.3721 1476.4126 1484.2286 Red. masses -- 1.3971 1.0727 1.0582 Frc consts -- 1.6864 1.3777 1.3735 IR Inten -- 9.1156 0.6162 2.9932 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.02 -0.02 -0.09 0.14 -0.16 0.22 -0.20 0.17 2 6 0.00 0.00 0.02 0.02 0.01 0.01 -0.03 -0.01 0.01 3 1 0.05 0.00 -0.05 -0.21 -0.17 -0.07 0.37 0.26 0.04 4 1 -0.03 0.04 -0.08 0.04 -0.12 0.07 -0.11 0.16 -0.24 5 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.02 -0.02 6 6 0.03 0.04 -0.01 0.02 -0.04 -0.05 0.02 -0.02 -0.03 7 1 -0.19 -0.17 -0.05 -0.18 0.51 0.10 -0.16 0.30 0.06 8 1 0.07 0.05 -0.01 -0.05 -0.01 0.55 -0.06 -0.01 0.35 9 6 -0.05 -0.10 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 10 1 0.27 0.33 0.09 0.01 0.02 0.00 -0.01 0.01 0.01 11 6 0.00 0.13 -0.01 -0.01 0.01 0.01 -0.01 0.00 0.00 12 1 -0.13 -0.43 0.11 -0.04 -0.11 0.03 -0.01 -0.08 0.07 13 1 0.01 -0.46 -0.13 0.11 0.01 0.00 0.18 0.07 0.01 14 1 0.19 -0.30 0.16 0.07 -0.01 -0.10 0.04 0.06 -0.15 15 6 0.00 -0.01 0.00 -0.02 0.00 0.01 0.02 0.00 -0.01 16 1 0.05 0.02 0.02 0.14 -0.03 -0.24 -0.19 0.03 0.29 17 1 -0.01 0.05 0.00 0.16 -0.21 0.02 -0.11 0.27 -0.02 18 1 0.00 0.06 -0.03 0.02 0.17 0.09 0.00 -0.20 -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 0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.06 0.27 -0.04 0.00 -0.01 0.00 0.00 -0.01 0.00 46 47 48 A A A Frequencies -- 1496.5828 1498.8121 1504.1228 Red. masses -- 1.0520 1.0455 1.0767 Frc consts -- 1.3882 1.3838 1.4352 IR Inten -- 4.7010 0.2673 6.5259 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 0.00 0.04 -0.28 0.01 0.20 -0.18 0.20 -0.20 2 6 0.00 0.00 0.00 0.01 -0.03 -0.01 0.02 0.01 0.02 3 1 0.04 0.01 -0.02 0.21 0.05 -0.12 -0.30 -0.25 -0.10 4 1 -0.01 0.08 0.00 -0.02 0.43 0.06 0.08 -0.13 0.21 5 6 -0.01 -0.01 0.00 -0.01 0.00 -0.01 0.05 0.02 -0.03 6 6 0.01 0.01 0.01 0.00 0.00 0.00 -0.02 -0.01 0.00 7 1 0.00 -0.04 -0.01 -0.02 -0.05 -0.01 -0.02 0.05 0.01 8 1 -0.04 -0.01 -0.04 0.01 0.00 -0.03 0.05 0.02 0.06 9 6 -0.03 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 10 1 0.09 0.07 -0.01 0.05 -0.01 0.00 0.02 0.03 0.00 11 6 -0.02 -0.02 -0.03 0.01 0.00 0.01 0.00 0.00 -0.01 12 1 0.31 0.14 0.59 -0.07 -0.02 -0.13 0.04 0.04 0.07 13 1 0.41 -0.23 -0.08 -0.09 0.07 0.02 0.00 -0.08 -0.02 14 1 -0.34 0.33 0.12 0.07 -0.06 -0.04 -0.06 0.01 0.08 15 6 -0.01 0.01 0.00 -0.02 0.03 -0.02 0.01 -0.01 -0.03 16 1 0.01 -0.03 -0.10 -0.21 -0.11 -0.15 -0.36 0.01 0.39 17 1 0.11 -0.09 0.01 0.47 -0.13 0.03 0.06 0.39 -0.01 18 1 0.02 0.03 0.09 0.09 -0.13 0.49 0.02 -0.38 0.17 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 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1509.2776 1524.0931 3039.9887 Red. masses -- 1.0580 1.0561 1.0829 Frc consts -- 1.4200 1.4453 5.8966 IR Inten -- 5.7375 9.7310 17.2530 Atom AN X Y Z X Y Z X Y Z 1 1 0.13 -0.08 0.04 0.49 -0.11 -0.19 -0.04 -0.08 -0.04 2 6 -0.01 0.00 0.00 -0.02 0.03 0.02 0.00 0.00 0.01 3 1 0.08 0.09 0.06 -0.08 0.07 0.23 -0.03 0.05 -0.02 4 1 -0.03 -0.03 -0.09 -0.04 -0.48 -0.24 0.04 0.01 -0.01 5 6 -0.01 0.00 0.00 -0.02 0.03 -0.01 0.00 0.00 0.00 6 6 -0.01 -0.02 -0.01 0.01 0.01 0.01 0.00 0.00 0.01 7 1 -0.02 0.19 0.04 -0.03 -0.12 -0.02 0.00 0.05 -0.18 8 1 0.02 0.01 0.19 0.05 0.01 -0.11 0.00 -0.02 0.00 9 6 0.04 0.00 -0.01 0.00 0.00 0.01 0.00 0.02 -0.08 10 1 -0.12 0.02 0.00 -0.03 0.01 0.01 0.03 -0.20 0.95 11 6 0.03 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.01 12 1 0.11 0.34 -0.06 -0.02 -0.06 0.00 0.03 0.00 -0.01 13 1 -0.48 -0.32 -0.08 0.07 0.05 0.01 0.00 0.01 -0.07 14 1 -0.21 -0.14 0.56 0.04 0.01 -0.08 -0.03 -0.02 -0.02 15 6 0.00 0.00 0.00 -0.02 0.01 -0.02 0.00 0.00 0.00 16 1 -0.02 -0.02 -0.03 -0.15 -0.08 -0.10 0.00 0.00 0.00 17 1 0.06 -0.03 0.00 0.35 -0.06 0.02 0.00 0.00 0.00 18 1 0.01 0.00 0.06 0.07 -0.08 0.36 0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 -0.03 0.01 0.00 0.01 0.00 0.01 0.00 0.00 52 53 54 A A A Frequencies -- 3059.2297 3064.7375 3065.8494 Red. masses -- 1.0364 1.0442 1.0435 Frc consts -- 5.7150 5.7785 5.7792 IR Inten -- 8.6367 22.0570 13.8025 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 0.11 0.05 -0.18 -0.39 -0.18 -0.11 -0.24 -0.11 2 6 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 0.00 0.02 3 1 0.08 -0.12 0.05 -0.27 0.42 -0.18 -0.16 0.24 -0.11 4 1 -0.10 -0.01 0.03 0.39 0.03 -0.10 0.23 0.02 -0.06 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.01 -0.01 0.01 0.03 0.01 -0.01 -0.03 7 1 0.00 0.05 -0.19 -0.01 0.11 -0.41 0.01 -0.11 0.43 8 1 0.04 -0.11 0.01 0.09 -0.25 0.02 -0.08 0.23 -0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 10 1 0.00 0.00 -0.02 0.00 0.04 -0.17 0.00 -0.01 0.02 11 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.03 0.01 12 1 0.00 0.00 0.00 0.08 -0.02 -0.04 -0.26 0.08 0.12 13 1 0.00 0.00 0.01 0.00 -0.03 0.16 -0.01 0.09 -0.43 14 1 0.00 0.00 0.00 -0.09 -0.06 -0.05 0.29 0.20 0.18 15 6 -0.02 -0.04 -0.02 0.00 0.00 0.00 -0.01 -0.01 -0.01 16 1 -0.19 0.48 -0.19 -0.01 0.03 -0.01 -0.05 0.12 -0.05 17 1 -0.06 -0.02 0.59 -0.01 0.00 0.05 -0.02 0.00 0.15 18 1 0.47 -0.05 -0.12 0.03 0.00 -0.01 0.13 -0.01 -0.03 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3066.5604 3121.9787 3138.4143 Red. masses -- 1.0472 1.1000 1.1026 Frc consts -- 5.8022 6.3168 6.3984 IR Inten -- 7.6820 5.2215 8.8449 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 -0.11 -0.05 -0.01 -0.02 -0.01 -0.16 -0.33 -0.16 2 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.05 0.00 3 1 -0.07 0.10 -0.05 0.01 -0.01 0.01 0.20 -0.31 0.14 4 1 0.09 0.01 -0.02 0.01 0.00 0.00 0.07 0.02 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.01 -0.04 0.02 -0.08 0.04 0.00 -0.01 0.00 7 1 0.01 -0.13 0.52 0.00 0.10 -0.46 0.00 0.01 -0.05 8 1 -0.10 0.29 -0.03 -0.29 0.80 -0.05 -0.03 0.08 0.00 9 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 10 1 0.00 -0.02 0.09 0.00 0.01 -0.07 0.00 0.00 -0.02 11 6 0.00 0.04 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 12 1 0.29 -0.09 -0.13 -0.01 0.00 0.01 -0.02 0.00 0.01 13 1 0.01 -0.10 0.45 0.00 -0.01 0.04 0.00 -0.01 0.06 14 1 -0.33 -0.23 -0.20 0.03 0.02 0.01 0.04 0.03 0.02 15 6 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.01 -0.04 0.06 16 1 -0.04 0.10 -0.04 0.04 -0.10 0.04 -0.21 0.52 -0.20 17 1 -0.01 0.00 0.12 -0.01 0.00 0.09 0.06 0.00 -0.54 18 1 0.11 -0.01 -0.03 0.04 0.00 -0.01 -0.02 -0.01 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 58 59 60 A A A Frequencies -- 3141.2431 3142.3519 3150.0529 Red. masses -- 1.1022 1.1032 1.1031 Frc consts -- 6.4078 6.4183 6.4490 IR Inten -- 18.9705 22.0122 5.6046 Atom AN X Y Z X Y Z X Y Z 1 1 0.22 0.46 0.23 0.02 0.03 0.02 -0.07 -0.15 -0.07 2 6 0.01 -0.07 0.00 0.00 -0.01 0.00 0.02 0.01 0.00 3 1 -0.30 0.45 -0.21 -0.03 0.04 -0.02 0.01 0.00 0.00 4 1 -0.07 -0.02 0.02 -0.03 0.00 0.01 -0.22 -0.02 0.06 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 -0.05 0.00 -0.01 0.04 0.00 0.00 0.01 8 1 -0.03 0.09 0.00 0.01 -0.04 0.00 0.02 -0.04 0.00 9 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 10 1 0.00 0.00 0.01 0.00 -0.02 0.09 0.00 0.00 -0.01 11 6 0.00 0.00 0.00 -0.04 -0.02 -0.08 0.00 0.00 0.00 12 1 0.01 0.00 -0.01 -0.09 0.02 0.02 -0.01 0.00 0.01 13 1 0.00 0.00 -0.02 0.01 -0.16 0.68 0.00 0.00 -0.01 14 1 -0.01 -0.01 0.00 0.51 0.36 0.29 -0.01 -0.01 -0.01 15 6 0.00 -0.03 0.05 0.00 0.00 0.00 -0.08 0.03 0.03 16 1 -0.13 0.33 -0.12 0.02 -0.04 0.01 0.11 -0.32 0.13 17 1 0.04 0.00 -0.42 0.00 0.00 0.03 0.02 0.01 -0.33 18 1 0.11 -0.01 -0.02 0.01 0.00 0.00 0.79 -0.06 -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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3156.1786 3160.0038 3834.7616 Red. masses -- 1.1022 1.1006 1.0685 Frc consts -- 6.4689 6.4750 9.2575 IR Inten -- 16.5763 11.4046 42.3542 Atom AN X Y Z X Y Z X Y Z 1 1 0.13 0.31 0.15 -0.01 -0.03 -0.01 0.00 0.00 0.00 2 6 -0.09 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.13 -0.23 0.10 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.80 0.07 -0.23 -0.03 0.00 0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 8 1 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.02 0.00 0.01 -0.03 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.08 0.00 0.04 0.00 0.00 0.00 12 1 0.03 -0.01 -0.01 0.77 -0.25 -0.35 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.02 0.06 -0.25 0.00 0.00 0.00 14 1 0.02 0.01 0.01 0.27 0.20 0.17 0.00 0.00 0.00 15 6 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.03 -0.10 0.04 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.22 -0.02 -0.05 0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.01 0.04 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.72 -0.20 -0.67 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 149.08138 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 812.893762349.449822717.61614 X 0.99929 0.03760 0.00193 Y -0.03762 0.99920 0.01347 Z -0.00142 -0.01354 0.99991 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10655 0.03687 0.03187 Rotational constants (GHZ): 2.22014 0.76815 0.66409 Zero-point vibrational energy 509043.7 (Joules/Mol) 121.66436 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 64.99 125.25 162.22 202.39 278.71 (Kelvin) 310.99 340.76 342.25 348.84 390.83 424.94 465.59 515.27 559.53 604.98 646.66 697.18 751.10 904.42 1089.01 1203.65 1243.32 1301.23 1352.66 1377.53 1438.99 1464.31 1472.27 1576.93 1592.73 1703.70 1717.08 1755.99 1834.88 1857.76 1892.79 1950.28 1991.87 2012.98 2027.34 2046.85 2056.17 2059.42 2124.23 2135.47 2153.25 2156.45 2164.09 2171.51 2192.83 4373.86 4401.54 4409.47 4411.07 4412.09 4491.83 4515.47 4519.54 4521.14 4532.22 4541.03 4546.53 5517.36 Zero-point correction= 0.193885 (Hartree/Particle) Thermal correction to Energy= 0.206085 Thermal correction to Enthalpy= 0.207029 Thermal correction to Gibbs Free Energy= 0.155574 Sum of electronic and zero-point Energies= -536.991080 Sum of electronic and thermal Energies= -536.978880 Sum of electronic and thermal Enthalpies= -536.977935 Sum of electronic and thermal Free Energies= -537.029390 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 129.320 44.303 108.296 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.908 Rotational 0.889 2.981 30.030 Vibrational 127.543 38.341 35.980 Vibration 1 0.595 1.979 5.018 Vibration 2 0.601 1.958 3.725 Vibration 3 0.607 1.939 3.221 Vibration 4 0.615 1.913 2.795 Vibration 5 0.635 1.849 2.192 Vibration 6 0.645 1.816 1.991 Vibration 7 0.656 1.784 1.826 Vibration 8 0.656 1.783 1.819 Vibration 9 0.659 1.775 1.785 Vibration 10 0.675 1.726 1.586 Vibration 11 0.690 1.682 1.443 Vibration 12 0.708 1.628 1.292 Vibration 13 0.733 1.559 1.130 Vibration 14 0.757 1.494 1.004 Vibration 15 0.783 1.426 0.890 Vibration 16 0.808 1.362 0.797 Vibration 17 0.841 1.284 0.698 Vibration 18 0.877 1.201 0.605 Q Log10(Q) Ln(Q) Total Bot 0.275985D-71 -71.559114 -164.770949 Total V=0 0.418194D+18 17.621377 40.574721 Vib (Bot) 0.236497D-85 -85.626175 -197.161553 Vib (Bot) 1 0.457885D+01 0.660756 1.521448 Vib (Bot) 2 0.236294D+01 0.373454 0.859909 Vib (Bot) 3 0.181547D+01 0.258990 0.596346 Vib (Bot) 4 0.144525D+01 0.159942 0.368279 Vib (Bot) 5 0.103179D+01 0.013591 0.031293 Vib (Bot) 6 0.916592D+00 -0.037824 -0.087093 Vib (Bot) 7 0.829083D+00 -0.081402 -0.187435 Vib (Bot) 8 0.825085D+00 -0.083501 -0.192268 Vib (Bot) 9 0.807822D+00 -0.092685 -0.213414 Vib (Bot) 10 0.710855D+00 -0.148219 -0.341287 Vib (Bot) 11 0.645583D+00 -0.190048 -0.437601 Vib (Bot) 12 0.579658D+00 -0.236828 -0.545316 Vib (Bot) 13 0.512434D+00 -0.290362 -0.668584 Vib (Bot) 14 0.462017D+00 -0.335342 -0.772154 Vib (Bot) 15 0.417438D+00 -0.379408 -0.873620 Vib (Bot) 16 0.381716D+00 -0.418260 -0.963079 Vib (Bot) 17 0.343796D+00 -0.463699 -1.067707 Vib (Bot) 18 0.308616D+00 -0.510581 -1.175657 Vib (V=0) 0.358358D+04 3.554317 8.184116 Vib (V=0) 1 0.510607D+01 0.708087 1.630430 Vib (V=0) 2 0.291527D+01 0.464678 1.069961 Vib (V=0) 3 0.238307D+01 0.377136 0.868389 Vib (V=0) 4 0.202929D+01 0.307345 0.707687 Vib (V=0) 5 0.164655D+01 0.216576 0.498685 Vib (V=0) 6 0.154410D+01 0.188675 0.434440 Vib (V=0) 7 0.146818D+01 0.166780 0.384026 Vib (V=0) 8 0.146476D+01 0.165767 0.381693 Vib (V=0) 9 0.145004D+01 0.161380 0.371591 Vib (V=0) 10 0.136909D+01 0.136431 0.314145 Vib (V=0) 11 0.131656D+01 0.119442 0.275026 Vib (V=0) 12 0.126551D+01 0.102265 0.235474 Vib (V=0) 13 0.121595D+01 0.084917 0.195528 Vib (V=0) 14 0.118078D+01 0.072168 0.166174 Vib (V=0) 15 0.115135D+01 0.061207 0.140934 Vib (V=0) 16 0.112905D+01 0.052714 0.121379 Vib (V=0) 17 0.110679D+01 0.044066 0.101465 Vib (V=0) 18 0.108757D+01 0.036459 0.083950 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.715468D+08 7.854590 18.085863 Rotational 0.815531D+06 5.911440 13.611595 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000001648 0.000006885 0.000001215 2 6 -0.000003306 -0.000003600 -0.000003715 3 1 0.000001453 -0.000003868 0.000004124 4 1 -0.000007056 0.000000069 0.000000744 5 6 -0.000008127 0.000003067 -0.000017552 6 6 0.000009202 -0.000004365 -0.000002846 7 1 -0.000001371 -0.000000432 -0.000004735 8 1 0.000001134 -0.000006421 -0.000000683 9 6 0.000010783 -0.000009945 0.000007909 10 1 0.000002255 0.000000932 0.000006929 11 6 0.000009076 0.000001963 -0.000002418 12 1 -0.000001916 -0.000002748 0.000001954 13 1 0.000000732 0.000001913 -0.000004778 14 1 0.000004750 0.000002474 0.000001104 15 6 0.000003915 0.000004057 0.000011739 16 1 0.000002634 -0.000007917 0.000002030 17 1 0.000002185 0.000003953 -0.000006159 18 1 -0.000002207 0.000000264 -0.000000077 19 8 -0.000024383 0.000001848 0.000007751 20 8 0.000008835 0.000004601 -0.000001679 21 8 -0.000002003 0.000008556 -0.000001366 22 8 -0.000024013 -0.000010069 -0.000016012 23 1 0.000015778 0.000008781 0.000016522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024383 RMS 0.000007529 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023725 RMS 0.000005997 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00209 0.00234 0.00298 0.00378 0.00469 Eigenvalues --- 0.00594 0.00657 0.01210 0.03418 0.03717 Eigenvalues --- 0.03826 0.04115 0.04404 0.04421 0.04495 Eigenvalues --- 0.04550 0.04645 0.04690 0.05632 0.06802 Eigenvalues --- 0.07100 0.07245 0.07855 0.11174 0.12269 Eigenvalues --- 0.12502 0.12622 0.13236 0.13733 0.14137 Eigenvalues --- 0.14626 0.14766 0.15009 0.17848 0.18176 Eigenvalues --- 0.18547 0.19335 0.20560 0.21842 0.24508 Eigenvalues --- 0.27027 0.28351 0.28898 0.30381 0.31750 Eigenvalues --- 0.32451 0.33608 0.33969 0.34184 0.34274 Eigenvalues --- 0.34320 0.34376 0.34412 0.34588 0.34708 Eigenvalues --- 0.34903 0.35028 0.35141 0.36267 0.38870 Eigenvalues --- 0.44012 0.52725 0.53356 Angle between quadratic step and forces= 67.77 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014032 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05785 0.00001 0.00000 0.00002 0.00002 2.05788 R2 2.05966 0.00001 0.00000 0.00001 0.00001 2.05967 R3 2.05493 0.00001 0.00000 0.00002 0.00002 2.05495 R4 2.87094 0.00000 0.00000 0.00002 0.00002 2.87095 R5 2.88515 0.00002 0.00000 0.00005 0.00005 2.88520 R6 2.87302 -0.00001 0.00000 -0.00002 -0.00002 2.87300 R7 2.80070 0.00001 0.00000 0.00002 0.00002 2.80072 R8 2.06439 0.00000 0.00000 0.00001 0.00001 2.06440 R9 2.05970 0.00001 0.00000 0.00002 0.00002 2.05971 R10 2.88542 0.00002 0.00000 0.00004 0.00004 2.88546 R11 2.06749 0.00001 0.00000 0.00002 0.00002 2.06750 R12 2.86447 0.00000 0.00000 0.00002 0.00002 2.86448 R13 2.69824 -0.00001 0.00000 -0.00003 -0.00003 2.69821 R14 2.05536 0.00000 0.00000 0.00001 0.00001 2.05537 R15 2.05909 0.00001 0.00000 0.00001 0.00001 2.05911 R16 2.05757 0.00001 0.00000 0.00001 0.00001 2.05759 R17 2.05873 0.00001 0.00000 0.00002 0.00002 2.05875 R18 2.05912 0.00001 0.00000 0.00002 0.00002 2.05914 R19 2.05674 0.00000 0.00000 0.00001 0.00001 2.05675 R20 2.45179 -0.00001 0.00000 -0.00002 -0.00002 2.45176 R21 2.69387 0.00000 0.00000 0.00002 0.00002 2.69388 R22 1.81801 0.00002 0.00000 0.00004 0.00004 1.81806 A1 1.89416 0.00000 0.00000 0.00001 0.00001 1.89417 A2 1.89105 0.00000 0.00000 0.00000 0.00000 1.89104 A3 1.94562 0.00000 0.00000 -0.00004 -0.00004 1.94558 A4 1.89863 0.00000 0.00000 0.00000 0.00000 1.89864 A5 1.90733 0.00000 0.00000 0.00004 0.00004 1.90737 A6 1.92619 0.00000 0.00000 0.00000 0.00000 1.92618 A7 1.99126 0.00000 0.00000 0.00000 0.00000 1.99125 A8 1.94826 0.00000 0.00000 -0.00001 -0.00001 1.94825 A9 1.89766 -0.00001 0.00000 -0.00003 -0.00003 1.89763 A10 1.92697 -0.00001 0.00000 -0.00004 -0.00004 1.92692 A11 1.81879 0.00001 0.00000 0.00008 0.00008 1.81887 A12 1.87246 0.00000 0.00000 0.00001 0.00001 1.87247 A13 1.89424 -0.00001 0.00000 -0.00001 -0.00001 1.89423 A14 1.86574 -0.00001 0.00000 -0.00004 -0.00004 1.86570 A15 2.05952 0.00002 0.00000 0.00007 0.00007 2.05959 A16 1.86532 0.00000 0.00000 -0.00001 -0.00001 1.86531 A17 1.89655 0.00000 0.00000 0.00000 0.00000 1.89655 A18 1.87350 -0.00001 0.00000 0.00000 0.00000 1.87349 A19 1.92253 0.00000 0.00000 0.00005 0.00005 1.92258 A20 2.00488 0.00001 0.00000 -0.00002 -0.00002 2.00486 A21 1.90971 0.00000 0.00000 -0.00003 -0.00003 1.90968 A22 1.91860 0.00000 0.00000 0.00000 0.00000 1.91860 A23 1.87868 0.00000 0.00000 0.00002 0.00002 1.87871 A24 1.82325 -0.00001 0.00000 -0.00003 -0.00003 1.82323 A25 1.92399 -0.00001 0.00000 -0.00005 -0.00005 1.92394 A26 1.93014 0.00000 0.00000 0.00001 0.00001 1.93015 A27 1.92408 0.00000 0.00000 0.00002 0.00002 1.92410 A28 1.88340 0.00000 0.00000 0.00001 0.00001 1.88341 A29 1.90055 0.00000 0.00000 0.00002 0.00002 1.90057 A30 1.90087 0.00000 0.00000 0.00000 0.00000 1.90087 A31 1.91315 0.00000 0.00000 0.00001 0.00001 1.91316 A32 1.93333 -0.00001 0.00000 -0.00003 -0.00003 1.93329 A33 1.92212 0.00000 0.00000 0.00002 0.00002 1.92214 A34 1.89466 0.00000 0.00000 0.00000 0.00000 1.89467 A35 1.89727 0.00000 0.00000 0.00000 0.00000 1.89727 A36 1.90271 0.00000 0.00000 0.00000 0.00000 1.90271 A37 1.97792 0.00001 0.00000 0.00003 0.00003 1.97795 A38 1.89327 -0.00001 0.00000 -0.00004 -0.00004 1.89323 A39 1.76408 -0.00001 0.00000 -0.00006 -0.00006 1.76402 D1 1.11689 0.00001 0.00000 0.00013 0.00013 1.11702 D2 -2.96673 0.00000 0.00000 0.00006 0.00006 -2.96667 D3 -0.90450 0.00000 0.00000 0.00005 0.00005 -0.90445 D4 -0.97681 0.00001 0.00000 0.00012 0.00012 -0.97669 D5 1.22276 0.00000 0.00000 0.00006 0.00006 1.22281 D6 -2.99820 0.00000 0.00000 0.00004 0.00004 -2.99816 D7 -3.06396 0.00000 0.00000 0.00010 0.00010 -3.06386 D8 -0.86439 0.00000 0.00000 0.00003 0.00003 -0.86436 D9 1.19783 0.00000 0.00000 0.00002 0.00002 1.19785 D10 -2.90814 0.00000 0.00000 -0.00001 -0.00001 -2.90815 D11 1.36879 0.00000 0.00000 0.00003 0.00003 1.36883 D12 -0.74232 0.00000 0.00000 0.00003 0.00003 -0.74230 D13 1.16436 0.00000 0.00000 0.00004 0.00004 1.16440 D14 -0.84189 0.00000 0.00000 0.00009 0.00009 -0.84181 D15 -2.95301 0.00000 0.00000 0.00008 0.00008 -2.95293 D16 -0.84122 0.00000 0.00000 0.00000 0.00000 -0.84121 D17 -2.84747 0.00000 0.00000 0.00005 0.00005 -2.84742 D18 1.32460 0.00000 0.00000 0.00004 0.00004 1.32464 D19 -1.02778 0.00000 0.00000 -0.00006 -0.00006 -1.02784 D20 -3.11814 0.00000 0.00000 -0.00005 -0.00005 -3.11820 D21 1.05882 0.00000 0.00000 -0.00004 -0.00004 1.05878 D22 1.20667 0.00000 0.00000 -0.00011 -0.00011 1.20656 D23 -0.88370 0.00000 0.00000 -0.00010 -0.00010 -0.88379 D24 -2.98992 0.00000 0.00000 -0.00008 -0.00008 -2.99000 D25 -3.10504 0.00000 0.00000 -0.00002 -0.00002 -3.10507 D26 1.08778 0.00000 0.00000 -0.00002 -0.00002 1.08776 D27 -1.01844 0.00001 0.00000 0.00000 0.00000 -1.01844 D28 -0.96955 0.00001 0.00000 0.00030 0.00030 -0.96925 D29 -3.09947 0.00000 0.00000 0.00027 0.00027 -3.09920 D30 1.14000 0.00000 0.00000 0.00027 0.00027 1.14027 D31 0.96179 0.00000 0.00000 -0.00012 -0.00012 0.96167 D32 -1.21588 0.00000 0.00000 -0.00014 -0.00014 -1.21603 D33 3.02375 0.00000 0.00000 -0.00008 -0.00008 3.02367 D34 3.12646 0.00000 0.00000 -0.00009 -0.00009 3.12637 D35 0.94879 0.00000 0.00000 -0.00012 -0.00012 0.94867 D36 -1.09476 0.00000 0.00000 -0.00005 -0.00005 -1.09481 D37 -1.14532 0.00000 0.00000 -0.00011 -0.00011 -1.14544 D38 2.96019 0.00000 0.00000 -0.00014 -0.00014 2.96005 D39 0.91664 0.00000 0.00000 -0.00007 -0.00007 0.91657 D40 1.11553 0.00000 0.00000 -0.00001 -0.00001 1.11552 D41 -0.96578 0.00000 0.00000 0.00001 0.00001 -0.96576 D42 -3.06890 0.00000 0.00000 0.00000 0.00000 -3.06890 D43 -1.06421 0.00000 0.00000 -0.00006 -0.00006 -1.06426 D44 3.13768 0.00000 0.00000 -0.00004 -0.00004 3.13764 D45 1.03455 0.00000 0.00000 -0.00006 -0.00006 1.03450 D46 -3.07554 0.00000 0.00000 -0.00007 -0.00007 -3.07561 D47 1.12635 0.00000 0.00000 -0.00005 -0.00005 1.12629 D48 -0.97678 0.00000 0.00000 -0.00007 -0.00007 -0.97685 D49 -1.16538 0.00000 0.00000 -0.00008 -0.00008 -1.16546 D50 0.92375 0.00000 0.00000 -0.00002 -0.00002 0.92373 D51 2.96287 0.00000 0.00000 -0.00003 -0.00003 2.96284 D52 -1.91512 0.00000 0.00000 -0.00007 -0.00007 -1.91519 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000672 0.001800 YES RMS Displacement 0.000140 0.001200 YES Predicted change in Energy=-8.798079D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.089 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0899 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0874 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5192 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5268 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5203 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4821 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0924 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0899 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5269 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0941 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5158 -DE/DX = 0.0 ! ! R13 R(9,21) 1.4278 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0877 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0896 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0888 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0894 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0896 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0884 -DE/DX = 0.0 ! ! R20 R(19,20) 1.2974 -DE/DX = 0.0 ! ! R21 R(21,22) 1.4255 -DE/DX = 0.0 ! ! R22 R(22,23) 0.9621 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.5276 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.3491 -DE/DX = 0.0 ! ! A3 A(1,2,5) 111.4758 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.7837 -DE/DX = 0.0 ! ! A5 A(3,2,5) 109.2821 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.3623 -DE/DX = 0.0 ! ! A7 A(2,5,6) 114.0906 -DE/DX = 0.0 ! ! A8 A(2,5,15) 111.627 -DE/DX = 0.0 ! ! A9 A(2,5,19) 108.7281 -DE/DX = 0.0 ! ! A10 A(6,5,15) 110.407 -DE/DX = 0.0 ! ! A11 A(6,5,19) 104.209 -DE/DX = 0.0 ! ! A12 A(15,5,19) 107.2838 -DE/DX = 0.0 ! ! A13 A(5,6,7) 108.532 -DE/DX = 0.0 ! ! A14 A(5,6,8) 106.899 -DE/DX = 0.0 ! ! A15 A(5,6,9) 118.0019 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.8752 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.6643 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.3435 -DE/DX = 0.0 ! ! A19 A(6,9,10) 110.1529 -DE/DX = 0.0 ! ! A20 A(6,9,11) 114.8709 -DE/DX = 0.0 ! ! A21 A(6,9,21) 109.4185 -DE/DX = 0.0 ! ! A22 A(10,9,11) 109.9279 -DE/DX = 0.0 ! ! A23 A(10,9,21) 107.6406 -DE/DX = 0.0 ! ! A24 A(11,9,21) 104.4648 -DE/DX = 0.0 ! ! A25 A(9,11,12) 110.2368 -DE/DX = 0.0 ! ! A26 A(9,11,13) 110.5889 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.2419 -DE/DX = 0.0 ! ! A28 A(12,11,13) 107.9108 -DE/DX = 0.0 ! ! A29 A(12,11,14) 108.8933 -DE/DX = 0.0 ! ! A30 A(13,11,14) 108.9117 -DE/DX = 0.0 ! ! A31 A(5,15,16) 109.6154 -DE/DX = 0.0 ! ! A32 A(5,15,17) 110.7715 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.1296 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.5563 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.7054 -DE/DX = 0.0 ! ! A36 A(17,15,18) 109.0174 -DE/DX = 0.0 ! ! A37 A(5,19,20) 113.3267 -DE/DX = 0.0 ! ! A38 A(9,21,22) 108.4763 -DE/DX = 0.0 ! ! A39 A(21,22,23) 101.0744 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 63.9931 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -169.9809 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -51.824 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -55.9671 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 70.0589 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -171.7842 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) -175.5521 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -49.5261 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 68.6308 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -166.6242 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) 78.4261 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) -42.5319 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 66.7127 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -48.237 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) -169.195 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -48.1981 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -163.1477 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) 75.8942 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -58.8875 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) -178.6564 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 60.6661 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 69.1368 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -50.632 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -171.3095 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -177.906 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 62.3252 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -58.3524 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -55.551 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -177.5866 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 65.3171 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 55.1066 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -69.665 -DE/DX = 0.0 ! ! D33 D(5,6,9,21) 173.2482 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 179.1331 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 54.3615 -DE/DX = 0.0 ! ! D36 D(7,6,9,21) -62.7253 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -65.6222 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 169.6063 -DE/DX = 0.0 ! ! D39 D(8,6,9,21) 52.5194 -DE/DX = 0.0 ! ! D40 D(6,9,11,12) 63.915 -DE/DX = 0.0 ! ! D41 D(6,9,11,13) -55.3349 -DE/DX = 0.0 ! ! D42 D(6,9,11,14) -175.835 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) -60.9745 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) 179.7756 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) 59.2754 -DE/DX = 0.0 ! ! D46 D(21,9,11,12) -176.2152 -DE/DX = 0.0 ! ! D47 D(21,9,11,13) 64.5349 -DE/DX = 0.0 ! ! D48 D(21,9,11,14) -55.9652 -DE/DX = 0.0 ! ! D49 D(6,9,21,22) -66.7714 -DE/DX = 0.0 ! ! D50 D(10,9,21,22) 52.927 -DE/DX = 0.0 ! ! D51 D(11,9,21,22) 169.7602 -DE/DX = 0.0 ! ! 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WANT TO LEARN FROM THE THEORETICAL PHYSICISTS ABOUT THE METHODS WHICH THEY USE, I ADVISE YOU TO FOLLOW THIS PRINCIPLE VERY STRICTLY: DON'T LISTEN TO THEIR WORDS; PAY ATTENTION, INSTEAD, TO THEIR ACTIONS. -- A.EINSTEIN, 1934 Job cpu time: 5 days 6 hours 37 minutes 42.2 seconds. File lengths (MBytes): RWF= 1470 Int= 0 D2E= 0 Chk= 57 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 1 10:39:02 2017.