Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9429035/Gau-62853.inp" -scrdir="/scratch/9429035/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 62858. 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 28-Mar-2018 ****************************************** %mem=24gb %nprocshared=8 Will use up to 8 processors via shared memory. %chk=24-mha-16ooh-ts07-avtz.chk ------------------------------------------------------------------- # opt=(ts,noeigentest,calcfc) freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=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=2,74=-58,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=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; 1/5=1,11=1,14=-1,18=20,26=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; ---- M007 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 6 2.1383 -1.18294 -0.76218 1 2.13502 -2.2174 -0.40171 1 1.9169 -1.18926 -1.83472 1 3.14109 -0.76782 -0.61738 6 1.10169 -0.35631 0.00503 6 -0.31219 -0.93223 -0.23527 1 -0.33532 -1.92896 0.22741 1 -0.44991 -1.07066 -1.31548 6 -1.52971 -0.1466 0.29992 1 -1.45712 -0.01637 1.39228 6 -2.84377 -0.90019 0.0068 1 -2.82149 -1.87419 0.51018 1 -3.70181 -0.33136 0.37702 1 -2.96369 -1.05733 -1.0702 6 1.47504 -0.24091 1.48535 1 0.77646 0.39091 2.03778 1 1.48112 -1.23717 1.94276 1 2.47581 0.19173 1.58661 8 1.20823 0.94964 -0.65702 8 0.48724 1.92665 0.04837 1 -0.52199 1.78934 -0.29551 8 -1.67688 1.10791 -0.30847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0955 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0952 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0949 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5318 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5455 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.531 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.468 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0991 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0977 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5447 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.1025 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.5429 calculate D2E/DX2 analytically ! ! R13 R(9,22) 1.402 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0966 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.094 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.095 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.092 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0963 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.095 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.4043 calculate D2E/DX2 analytically ! ! R21 R(20,21) 1.075 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.4333 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.4957 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.0449 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.4723 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.9043 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.4224 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 109.8841 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 111.0946 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 101.8335 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 113.6732 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 109.1343 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 110.5662 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 106.9623 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 108.3472 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 118.5343 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 107.2917 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 107.3849 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 107.8304 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 110.5773 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 110.9197 calculate D2E/DX2 analytically ! ! A21 A(6,9,22) 112.7989 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 107.5779 calculate D2E/DX2 analytically ! ! A23 A(10,9,22) 109.3401 calculate D2E/DX2 analytically ! ! A24 A(11,9,22) 105.3786 calculate D2E/DX2 analytically ! ! A25 A(9,11,12) 109.2267 calculate D2E/DX2 analytically ! ! A26 A(9,11,13) 110.4708 calculate D2E/DX2 analytically ! ! A27 A(9,11,14) 110.5011 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 108.8086 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 109.0408 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 108.7579 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 112.1327 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 109.6504 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 110.0034 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.5589 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.0173 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.3861 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 110.8014 calculate D2E/DX2 analytically ! ! A38 A(19,20,21) 103.4419 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -61.6094 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 65.0576 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,19) -177.1984 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 58.3684 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,15) -174.9646 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,19) -57.2206 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 178.6423 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,15) -54.6907 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,19) 63.0533 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) 66.1624 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,8) -49.2132 calculate D2E/DX2 analytically ! ! D12 D(1,5,6,9) -172.4104 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -59.0393 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -174.4149 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 62.3879 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 177.036 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 61.6604 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -61.5368 calculate D2E/DX2 analytically ! ! D19 D(1,5,15,16) 176.8678 calculate D2E/DX2 analytically ! ! D20 D(1,5,15,17) -62.4632 calculate D2E/DX2 analytically ! ! D21 D(1,5,15,18) 56.6421 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) -58.5795 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) 62.0895 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -178.8053 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 64.5653 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) -174.7658 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -55.6605 calculate D2E/DX2 analytically ! ! D28 D(1,5,19,20) -170.2212 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) 73.6418 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -52.0981 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) -58.7889 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) -178.0543 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,22) 63.999 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) 62.4237 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) -56.8418 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,22) -174.7885 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) 177.7572 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 58.4918 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,22) -59.4549 calculate D2E/DX2 analytically ! ! D40 D(6,9,11,12) 61.0964 calculate D2E/DX2 analytically ! ! D41 D(6,9,11,13) -179.2561 calculate D2E/DX2 analytically ! ! D42 D(6,9,11,14) -58.856 calculate D2E/DX2 analytically ! ! D43 D(10,9,11,12) -59.9546 calculate D2E/DX2 analytically ! ! D44 D(10,9,11,13) 59.6929 calculate D2E/DX2 analytically ! ! D45 D(10,9,11,14) -179.9069 calculate D2E/DX2 analytically ! ! D46 D(22,9,11,12) -176.5335 calculate D2E/DX2 analytically ! ! D47 D(22,9,11,13) -56.886 calculate D2E/DX2 analytically ! ! D48 D(22,9,11,14) 63.5142 calculate D2E/DX2 analytically ! ! D49 D(5,19,20,21) -82.4122 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 118 maximum allowed number of steps= 132. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.138295 -1.182942 -0.762180 2 1 0 2.135023 -2.217402 -0.401709 3 1 0 1.916896 -1.189264 -1.834720 4 1 0 3.141091 -0.767819 -0.617381 5 6 0 1.101686 -0.356307 0.005032 6 6 0 -0.312189 -0.932234 -0.235266 7 1 0 -0.335324 -1.928959 0.227408 8 1 0 -0.449906 -1.070664 -1.315482 9 6 0 -1.529709 -0.146598 0.299921 10 1 0 -1.457119 -0.016372 1.392278 11 6 0 -2.843765 -0.900186 0.006802 12 1 0 -2.821490 -1.874190 0.510178 13 1 0 -3.701805 -0.331355 0.377021 14 1 0 -2.963685 -1.057332 -1.070198 15 6 0 1.475043 -0.240909 1.485350 16 1 0 0.776463 0.390905 2.037783 17 1 0 1.481120 -1.237165 1.942760 18 1 0 2.475814 0.191734 1.586612 19 8 0 1.208232 0.949635 -0.657020 20 8 0 0.487244 1.926651 0.048366 21 1 0 -0.521988 1.789339 -0.295512 22 8 0 -1.676883 1.107915 -0.308469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095471 0.000000 3 H 1.095171 1.777123 0.000000 4 H 1.094940 1.777633 1.777128 0.000000 5 C 1.531828 2.167233 2.177860 2.171615 0.000000 6 C 2.519001 2.769153 2.755565 3.478245 1.545470 7 H 2.766698 2.565463 3.141976 3.761300 2.141888 8 H 2.649063 2.971842 2.425990 3.670738 2.159051 9 C 3.956807 4.267408 4.186040 4.800389 2.656158 10 H 4.350813 4.578909 4.813852 5.074144 2.930442 11 C 5.048981 5.166263 5.112598 6.018773 3.982762 12 H 5.166835 5.051371 5.331039 6.168291 4.236797 13 H 6.010803 6.183216 6.098984 6.928532 4.817938 14 H 5.112813 5.271571 4.941859 6.128389 4.263191 15 C 2.525613 2.811243 3.481017 2.734013 1.531030 16 H 3.488750 3.821004 4.335182 3.739519 2.190017 17 H 2.784155 2.623926 3.802835 3.087088 2.162099 18 H 2.742349 3.142212 3.731629 2.494177 2.165634 19 O 2.328940 3.309720 2.542454 2.585955 1.468043 20 O 3.612828 4.482289 3.911374 3.840090 2.364596 21 H 4.016135 4.808842 4.146009 4.478929 2.707479 22 O 4.473194 5.059353 4.530091 5.179448 3.156370 6 7 8 9 10 6 C 0.000000 7 H 1.099119 0.000000 8 H 1.097723 1.769268 0.000000 9 C 1.544670 2.146771 2.151604 0.000000 10 H 2.190563 2.504663 3.075382 1.102484 0.000000 11 C 2.543325 2.720169 2.740084 1.542905 2.150223 12 H 2.782006 2.502794 3.098887 2.167367 2.468015 13 H 3.496491 3.729332 3.739785 2.181302 2.483662 14 H 2.782659 3.058071 2.525753 2.182418 3.068734 15 C 2.575393 2.776573 3.498368 3.231512 2.942219 16 H 2.846509 3.145679 3.858050 2.937261 2.360390 17 H 2.837735 2.592389 3.791138 3.599076 3.229027 18 H 3.515040 3.774556 4.309946 4.220694 3.943227 19 O 2.455807 3.383945 2.695293 3.100610 3.498126 20 O 2.982074 3.946442 3.423774 2.903402 3.059736 21 H 2.730312 3.759525 3.037293 2.262276 2.642669 22 O 2.455597 3.362967 2.695506 1.401999 2.050575 11 12 13 14 15 11 C 0.000000 12 H 1.096616 0.000000 13 H 1.094013 1.781299 0.000000 14 H 1.094991 1.784675 1.779412 0.000000 15 C 4.612250 4.698804 5.294934 5.186490 0.000000 16 H 4.347166 4.517687 4.830598 5.074016 1.091964 17 H 4.750381 4.579361 5.489512 5.372760 1.096260 18 H 5.655618 5.786897 6.316622 6.181177 1.094978 19 O 4.503463 5.057173 5.178672 4.647959 2.465427 20 O 4.369022 5.060374 4.770193 4.697260 2.781903 21 H 3.565892 4.399806 3.880835 3.829564 3.358796 22 O 2.343817 3.297462 2.577150 2.631423 3.869335 16 17 18 19 20 16 H 0.000000 17 H 1.776565 0.000000 18 H 1.769468 1.777079 0.000000 19 O 2.785779 3.408140 2.686087 0.000000 20 O 2.529811 3.819195 3.054595 1.404263 0.000000 21 H 3.014276 4.264039 3.883497 1.956899 1.075014 22 O 3.469569 4.532153 4.655707 2.910400 2.341176 21 22 21 H 0.000000 22 O 1.341003 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 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 6 0 2.138295 -1.182942 -0.762180 2 1 0 2.135023 -2.217402 -0.401709 3 1 0 1.916896 -1.189264 -1.834720 4 1 0 3.141091 -0.767819 -0.617381 5 6 0 1.101686 -0.356307 0.005032 6 6 0 -0.312189 -0.932234 -0.235266 7 1 0 -0.335324 -1.928959 0.227408 8 1 0 -0.449906 -1.070664 -1.315482 9 6 0 -1.529709 -0.146598 0.299921 10 1 0 -1.457119 -0.016372 1.392278 11 6 0 -2.843765 -0.900186 0.006802 12 1 0 -2.821490 -1.874190 0.510178 13 1 0 -3.701805 -0.331355 0.377021 14 1 0 -2.963685 -1.057332 -1.070198 15 6 0 1.475043 -0.240909 1.485350 16 1 0 0.776463 0.390905 2.037783 17 1 0 1.481120 -1.237165 1.942760 18 1 0 2.475814 0.191734 1.586612 19 8 0 1.208232 0.949635 -0.657020 20 8 0 0.487244 1.926651 0.048366 21 1 0 -0.521988 1.789339 -0.295512 22 8 0 -1.676883 1.107915 -0.308469 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3257552 1.2089986 0.9938272 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 514.1763174917 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 514.1616725828 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.83D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 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. Restarting incremental Fock formation. SCF Done: E(UwB97XD) = -462.004508657 A.U. after 24 cycles NFock= 24 Conv=0.47D-08 -V/T= 2.0066 = 0.0000 = 0.0000 = 0.5000 = 0.7581 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7581, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 713 NBasis= 713 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 713 NOA= 37 NOB= 36 NVA= 676 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.13093734D+03 **** Warning!!: The largest beta MO coefficient is 0.13587888D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 Differentiating once with respect to nuclear coordinates. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 63 vectors produced by pass 0 Test12= 7.16D-14 1.45D-09 XBig12= 1.81D-01 1.21D-01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.16D-14 1.45D-09 XBig12= 6.30D-03 1.68D-02. 63 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 2.50D-04 3.10D-03. 63 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 4.12D-06 3.96D-04. 63 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 5.41D-08 3.77D-05. 63 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 6.79D-10 2.22D-06. 63 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 7.16D-12 1.60D-07. 44 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 7.72D-14 1.57D-08. 15 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 3.29D-15 4.51D-09. 9 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 1.73D-15 2.49D-09. 9 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 3.05D-15 3.04D-09. 8 vectors produced by pass 11 Test12= 7.16D-14 1.45D-09 XBig12= 2.31D-15 2.52D-09. 8 vectors produced by pass 12 Test12= 7.16D-14 1.45D-09 XBig12= 3.18D-15 3.12D-09. 8 vectors produced by pass 13 Test12= 7.16D-14 1.45D-09 XBig12= 2.79D-15 3.39D-09. 8 vectors produced by pass 14 Test12= 7.16D-14 1.45D-09 XBig12= 6.90D-15 5.20D-09. 8 vectors produced by pass 15 Test12= 7.16D-14 1.45D-09 XBig12= 5.87D-15 3.72D-09. 8 vectors produced by pass 16 Test12= 7.16D-14 1.45D-09 XBig12= 8.66D-15 4.44D-09. 7 vectors produced by pass 17 Test12= 7.16D-14 1.45D-09 XBig12= 3.36D-15 2.75D-09. 7 vectors produced by pass 18 Test12= 7.16D-14 1.45D-09 XBig12= 1.40D-14 6.05D-09. 7 vectors produced by pass 19 Test12= 7.16D-14 1.45D-09 XBig12= 9.54D-15 4.98D-09. 7 vectors produced by pass 20 Test12= 7.16D-14 1.45D-09 XBig12= 1.08D-14 5.09D-09. 5 vectors produced by pass 21 Test12= 7.16D-14 1.45D-09 XBig12= 3.14D-15 2.29D-09. 5 vectors produced by pass 22 Test12= 7.16D-14 1.45D-09 XBig12= 9.59D-15 3.49D-09. 1 vectors produced by pass 23 Test12= 7.16D-14 1.45D-09 XBig12= 1.68D-15 1.77D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 605 with 69 vectors. 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) 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) 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) 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) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.32048 -19.31559 -19.29735 -10.36322 -10.35752 Alpha occ. eigenvalues -- -10.30030 -10.29846 -10.28821 -10.28378 -1.24002 Alpha occ. eigenvalues -- -1.13692 -1.00821 -0.89514 -0.86731 -0.80136 Alpha occ. eigenvalues -- -0.79888 -0.70629 -0.66620 -0.62921 -0.59663 Alpha occ. eigenvalues -- -0.57238 -0.56540 -0.55061 -0.51884 -0.51078 Alpha occ. eigenvalues -- -0.50098 -0.48779 -0.47819 -0.47404 -0.46766 Alpha occ. eigenvalues -- -0.46077 -0.45452 -0.43232 -0.40099 -0.37731 Alpha occ. eigenvalues -- -0.37649 -0.35793 Alpha virt. eigenvalues -- 0.02626 0.03342 0.03578 0.04250 0.05119 Alpha virt. eigenvalues -- 0.05304 0.05751 0.06099 0.06605 0.07434 Alpha virt. eigenvalues -- 0.07700 0.08022 0.09580 0.10061 0.10792 Alpha virt. eigenvalues -- 0.10971 0.11407 0.11694 0.12006 0.12146 Alpha virt. eigenvalues -- 0.12820 0.13223 0.13677 0.14115 0.14262 Alpha virt. eigenvalues -- 0.14505 0.15070 0.15166 0.16081 0.16441 Alpha virt. eigenvalues -- 0.17090 0.17233 0.17698 0.18598 0.19126 Alpha virt. eigenvalues -- 0.19437 0.20086 0.20983 0.21531 0.21911 Alpha virt. eigenvalues -- 0.22130 0.23018 0.23567 0.23875 0.24007 Alpha virt. eigenvalues -- 0.24276 0.24575 0.25312 0.25596 0.26433 Alpha virt. eigenvalues -- 0.26872 0.27319 0.27890 0.27996 0.28615 Alpha virt. eigenvalues -- 0.29152 0.29868 0.30211 0.30598 0.31136 Alpha virt. eigenvalues -- 0.31521 0.31757 0.32614 0.33217 0.33328 Alpha virt. eigenvalues -- 0.33760 0.34583 0.35286 0.35440 0.36137 Alpha virt. eigenvalues -- 0.36168 0.36906 0.37319 0.37741 0.38097 Alpha virt. eigenvalues -- 0.38253 0.38948 0.39161 0.39285 0.39714 Alpha virt. eigenvalues -- 0.39962 0.40842 0.41090 0.41329 0.41671 Alpha virt. eigenvalues -- 0.42476 0.42715 0.43664 0.43827 0.44045 Alpha virt. eigenvalues -- 0.44324 0.45112 0.45433 0.45906 0.46391 Alpha virt. eigenvalues -- 0.46848 0.47319 0.47566 0.48114 0.48446 Alpha virt. eigenvalues -- 0.48701 0.49599 0.49970 0.50278 0.50680 Alpha virt. eigenvalues -- 0.51401 0.52016 0.52215 0.52496 0.53249 Alpha virt. eigenvalues -- 0.53365 0.54608 0.55241 0.55944 0.56367 Alpha virt. eigenvalues -- 0.56887 0.57230 0.58050 0.58212 0.58846 Alpha virt. eigenvalues -- 0.59452 0.60005 0.60364 0.60975 0.61809 Alpha virt. eigenvalues -- 0.62268 0.62503 0.63038 0.63931 0.64352 Alpha virt. eigenvalues -- 0.65106 0.65466 0.65841 0.66453 0.68248 Alpha virt. eigenvalues -- 0.68652 0.69241 0.69994 0.70367 0.71527 Alpha virt. eigenvalues -- 0.72348 0.73267 0.73602 0.74128 0.74765 Alpha virt. eigenvalues -- 0.75129 0.76245 0.76441 0.77765 0.78229 Alpha virt. eigenvalues -- 0.78639 0.78909 0.79086 0.80227 0.80461 Alpha virt. eigenvalues -- 0.80892 0.81664 0.82256 0.83200 0.83893 Alpha virt. eigenvalues -- 0.84847 0.85096 0.85794 0.86243 0.87526 Alpha virt. eigenvalues -- 0.88241 0.88581 0.88601 0.89481 0.89855 Alpha virt. eigenvalues -- 0.90658 0.91601 0.92082 0.92712 0.92853 Alpha virt. eigenvalues -- 0.93040 0.93363 0.94274 0.94537 0.95534 Alpha virt. eigenvalues -- 0.95997 0.96244 0.96820 0.97475 0.98243 Alpha virt. eigenvalues -- 0.98281 0.99192 1.00175 1.00704 1.01805 Alpha virt. eigenvalues -- 1.02010 1.03319 1.03510 1.04368 1.05397 Alpha virt. eigenvalues -- 1.06142 1.06193 1.06938 1.07947 1.08080 Alpha virt. eigenvalues -- 1.08839 1.09240 1.09713 1.09853 1.11367 Alpha virt. eigenvalues -- 1.11640 1.11904 1.12597 1.12964 1.14029 Alpha virt. eigenvalues -- 1.14951 1.15819 1.16396 1.17596 1.17948 Alpha virt. eigenvalues -- 1.18286 1.18367 1.19428 1.20080 1.20942 Alpha virt. eigenvalues -- 1.21646 1.21863 1.22936 1.23497 1.24329 Alpha virt. eigenvalues -- 1.24559 1.25659 1.26363 1.27477 1.27708 Alpha virt. eigenvalues -- 1.28931 1.29407 1.30781 1.31705 1.31950 Alpha virt. eigenvalues -- 1.32962 1.33433 1.33843 1.34335 1.35346 Alpha virt. eigenvalues -- 1.36170 1.36530 1.37684 1.38302 1.39105 Alpha virt. eigenvalues -- 1.39948 1.40387 1.41134 1.41779 1.42490 Alpha virt. eigenvalues -- 1.43133 1.44418 1.44989 1.45376 1.46013 Alpha virt. eigenvalues -- 1.47174 1.47608 1.48019 1.48914 1.50528 Alpha virt. eigenvalues -- 1.50596 1.51753 1.52453 1.53455 1.54140 Alpha virt. eigenvalues -- 1.54776 1.55143 1.55954 1.56828 1.57236 Alpha virt. eigenvalues -- 1.57742 1.58333 1.58681 1.59356 1.59927 Alpha virt. eigenvalues -- 1.60113 1.60514 1.61180 1.61670 1.62555 Alpha virt. eigenvalues -- 1.63198 1.63457 1.64513 1.64863 1.66750 Alpha virt. eigenvalues -- 1.67116 1.67828 1.68085 1.68184 1.69527 Alpha virt. eigenvalues -- 1.70542 1.70692 1.71664 1.72147 1.72789 Alpha virt. eigenvalues -- 1.74472 1.74922 1.75542 1.75843 1.76742 Alpha virt. eigenvalues -- 1.77394 1.78663 1.78895 1.79496 1.79573 Alpha virt. eigenvalues -- 1.80300 1.81308 1.82149 1.82618 1.83167 Alpha virt. eigenvalues -- 1.84377 1.85064 1.85692 1.87084 1.87353 Alpha virt. eigenvalues -- 1.88875 1.89469 1.91002 1.92108 1.93005 Alpha virt. eigenvalues -- 1.93557 1.94585 1.94818 1.96180 1.97057 Alpha virt. eigenvalues -- 1.98052 1.98130 1.99771 2.00985 2.02151 Alpha virt. eigenvalues -- 2.02892 2.03179 2.04666 2.05531 2.06751 Alpha virt. eigenvalues -- 2.07531 2.07966 2.09067 2.10320 2.10538 Alpha virt. eigenvalues -- 2.11648 2.12239 2.13350 2.13968 2.15332 Alpha virt. eigenvalues -- 2.16852 2.17599 2.18309 2.19745 2.20163 Alpha virt. eigenvalues -- 2.20565 2.21082 2.23743 2.24558 2.25942 Alpha virt. eigenvalues -- 2.26595 2.27268 2.28228 2.30779 2.31955 Alpha virt. eigenvalues -- 2.33224 2.34111 2.35543 2.36966 2.37902 Alpha virt. eigenvalues -- 2.40054 2.40835 2.41295 2.42199 2.43001 Alpha virt. eigenvalues -- 2.44698 2.45828 2.48187 2.48906 2.51515 Alpha virt. eigenvalues -- 2.52232 2.53924 2.56092 2.56544 2.58056 Alpha virt. eigenvalues -- 2.59634 2.62101 2.64380 2.64901 2.66848 Alpha virt. eigenvalues -- 2.69123 2.69547 2.71704 2.72340 2.74345 Alpha virt. eigenvalues -- 2.75684 2.77152 2.78597 2.83030 2.84851 Alpha virt. eigenvalues -- 2.86111 2.87292 2.88654 2.92783 2.93197 Alpha virt. eigenvalues -- 2.95531 2.97203 2.98315 3.00585 3.01757 Alpha virt. eigenvalues -- 3.03462 3.04840 3.08518 3.11494 3.13034 Alpha virt. eigenvalues -- 3.15206 3.16841 3.18286 3.21102 3.24640 Alpha virt. eigenvalues -- 3.24910 3.25856 3.27383 3.28661 3.29540 Alpha virt. eigenvalues -- 3.30653 3.32304 3.34144 3.35501 3.37157 Alpha virt. eigenvalues -- 3.37564 3.39285 3.39847 3.41057 3.43309 Alpha virt. eigenvalues -- 3.43585 3.44617 3.45423 3.47224 3.48031 Alpha virt. eigenvalues -- 3.49147 3.50201 3.51998 3.52350 3.53636 Alpha virt. eigenvalues -- 3.53761 3.54477 3.56289 3.56618 3.57374 Alpha virt. eigenvalues -- 3.59359 3.60393 3.61505 3.61742 3.63792 Alpha virt. eigenvalues -- 3.64066 3.64856 3.65523 3.67020 3.68438 Alpha virt. eigenvalues -- 3.69740 3.70786 3.71649 3.71897 3.73327 Alpha virt. eigenvalues -- 3.73772 3.75428 3.76055 3.76732 3.78745 Alpha virt. eigenvalues -- 3.80137 3.81903 3.82298 3.83681 3.84383 Alpha virt. eigenvalues -- 3.86221 3.86991 3.87763 3.89110 3.90156 Alpha virt. eigenvalues -- 3.91084 3.92326 3.93497 3.94453 3.95328 Alpha virt. eigenvalues -- 3.96255 3.98685 3.98814 4.00191 4.01774 Alpha virt. eigenvalues -- 4.02958 4.03458 4.04611 4.06053 4.06558 Alpha virt. eigenvalues -- 4.08351 4.08796 4.10737 4.11855 4.13148 Alpha virt. eigenvalues -- 4.13795 4.14734 4.16557 4.17368 4.17641 Alpha virt. eigenvalues -- 4.18752 4.19759 4.21046 4.22585 4.24615 Alpha virt. eigenvalues -- 4.26571 4.26876 4.29210 4.30135 4.31530 Alpha virt. eigenvalues -- 4.33164 4.34527 4.35049 4.37184 4.38437 Alpha virt. eigenvalues -- 4.39298 4.41713 4.42326 4.43136 4.45422 Alpha virt. eigenvalues -- 4.46056 4.48673 4.50390 4.51291 4.51898 Alpha virt. eigenvalues -- 4.52858 4.56482 4.56840 4.57642 4.59079 Alpha virt. eigenvalues -- 4.60490 4.61293 4.62614 4.63596 4.65108 Alpha virt. eigenvalues -- 4.65756 4.68432 4.69777 4.70998 4.72387 Alpha virt. eigenvalues -- 4.73266 4.74459 4.76269 4.77223 4.78352 Alpha virt. eigenvalues -- 4.79329 4.81064 4.83397 4.84445 4.86793 Alpha virt. eigenvalues -- 4.88837 4.89137 4.91733 4.92132 4.94506 Alpha virt. eigenvalues -- 4.96172 4.97995 4.98933 5.00085 5.01633 Alpha virt. eigenvalues -- 5.02604 5.03537 5.05540 5.06325 5.07331 Alpha virt. eigenvalues -- 5.08599 5.09858 5.11424 5.11798 5.14167 Alpha virt. eigenvalues -- 5.14786 5.16749 5.17000 5.18762 5.19617 Alpha virt. eigenvalues -- 5.22013 5.22855 5.24532 5.25539 5.26713 Alpha virt. eigenvalues -- 5.27122 5.29128 5.30407 5.31564 5.33653 Alpha virt. eigenvalues -- 5.35521 5.36930 5.37953 5.41478 5.43065 Alpha virt. eigenvalues -- 5.45282 5.47330 5.49932 5.51146 5.54031 Alpha virt. eigenvalues -- 5.54435 5.55632 5.57027 5.59457 5.63184 Alpha virt. eigenvalues -- 5.64572 5.65031 5.68717 5.72320 5.78549 Alpha virt. eigenvalues -- 5.81296 5.81830 5.84588 5.84968 5.85257 Alpha virt. eigenvalues -- 5.88222 5.90405 5.91178 5.95811 5.96802 Alpha virt. eigenvalues -- 5.99674 6.00175 6.05062 6.06770 6.07996 Alpha virt. eigenvalues -- 6.10441 6.26639 6.33471 6.35026 6.40894 Alpha virt. eigenvalues -- 6.42751 6.48519 6.52001 6.53725 6.56124 Alpha virt. eigenvalues -- 6.57901 6.58560 6.62154 6.64148 6.65628 Alpha virt. eigenvalues -- 6.66506 6.69402 6.73080 6.74101 6.75896 Alpha virt. eigenvalues -- 6.76915 6.78805 6.83003 6.84197 6.97109 Alpha virt. eigenvalues -- 6.99593 6.99739 7.02131 7.04766 7.06642 Alpha virt. eigenvalues -- 7.10926 7.14058 7.16564 7.19486 7.30000 Alpha virt. eigenvalues -- 7.33953 7.39587 7.43764 7.47226 7.48109 Alpha virt. eigenvalues -- 7.63077 7.75871 7.83504 7.96106 8.10822 Alpha virt. eigenvalues -- 8.43564 8.46739 14.89473 15.29787 15.60748 Alpha virt. eigenvalues -- 17.19450 17.41395 17.51682 17.87613 18.13044 Alpha virt. eigenvalues -- 19.41351 Beta occ. eigenvalues -- -19.31863 -19.30872 -19.28179 -10.36326 -10.35785 Beta occ. eigenvalues -- -10.30002 -10.29739 -10.28821 -10.28375 -1.22923 Beta occ. eigenvalues -- -1.09652 -0.99737 -0.88808 -0.86064 -0.80021 Beta occ. eigenvalues -- -0.79753 -0.70042 -0.65869 -0.61049 -0.58859 Beta occ. eigenvalues -- -0.56561 -0.55960 -0.54327 -0.50591 -0.49950 Beta occ. eigenvalues -- -0.49232 -0.48162 -0.47479 -0.46899 -0.45936 Beta occ. eigenvalues -- -0.45768 -0.43752 -0.42891 -0.36888 -0.36398 Beta occ. eigenvalues -- -0.34928 Beta virt. eigenvalues -- -0.09919 0.02647 0.03365 0.03582 0.04250 Beta virt. eigenvalues -- 0.05117 0.05310 0.05765 0.06122 0.06586 Beta virt. eigenvalues -- 0.07437 0.07719 0.08015 0.09588 0.10171 Beta virt. eigenvalues -- 0.10814 0.10989 0.11471 0.11729 0.12002 Beta virt. eigenvalues -- 0.12244 0.12965 0.13263 0.13700 0.14158 Beta virt. eigenvalues -- 0.14315 0.14610 0.15103 0.15199 0.16144 Beta virt. eigenvalues -- 0.16513 0.17132 0.17302 0.17753 0.18633 Beta virt. eigenvalues -- 0.19168 0.19468 0.20125 0.21050 0.21573 Beta virt. eigenvalues -- 0.21995 0.22191 0.23107 0.23650 0.24038 Beta virt. eigenvalues -- 0.24085 0.24406 0.24604 0.25348 0.25662 Beta virt. eigenvalues -- 0.26467 0.26913 0.27389 0.27925 0.28037 Beta virt. eigenvalues -- 0.28655 0.29206 0.29931 0.30239 0.30682 Beta virt. eigenvalues -- 0.31203 0.31634 0.31803 0.32660 0.33281 Beta virt. eigenvalues -- 0.33413 0.33864 0.34664 0.35301 0.35485 Beta virt. eigenvalues -- 0.36174 0.36203 0.36955 0.37358 0.37777 Beta virt. eigenvalues -- 0.38250 0.38353 0.38998 0.39182 0.39333 Beta virt. eigenvalues -- 0.39778 0.40266 0.40944 0.41185 0.41409 Beta virt. eigenvalues -- 0.41762 0.42679 0.42915 0.43752 0.43868 Beta virt. eigenvalues -- 0.44063 0.44398 0.45297 0.45456 0.46004 Beta virt. eigenvalues -- 0.46641 0.46894 0.47433 0.47617 0.48225 Beta virt. eigenvalues -- 0.48477 0.48725 0.49924 0.50087 0.50497 Beta virt. eigenvalues -- 0.50721 0.51450 0.52059 0.52261 0.52530 Beta virt. eigenvalues -- 0.53295 0.53402 0.54756 0.55281 0.56026 Beta virt. eigenvalues -- 0.56465 0.56943 0.57249 0.58068 0.58259 Beta virt. eigenvalues -- 0.58938 0.59492 0.60072 0.60427 0.61027 Beta virt. eigenvalues -- 0.61895 0.62459 0.62615 0.63091 0.63972 Beta virt. eigenvalues -- 0.64403 0.65145 0.65522 0.65931 0.66500 Beta virt. eigenvalues -- 0.68292 0.68716 0.69300 0.70106 0.70517 Beta virt. eigenvalues -- 0.71649 0.72433 0.73353 0.73636 0.74162 Beta virt. eigenvalues -- 0.74832 0.75168 0.76331 0.76490 0.77823 Beta virt. eigenvalues -- 0.78295 0.78684 0.78961 0.79130 0.80253 Beta virt. eigenvalues -- 0.80509 0.80935 0.81744 0.82285 0.83256 Beta virt. eigenvalues -- 0.83994 0.84923 0.85138 0.85876 0.86284 Beta virt. eigenvalues -- 0.87600 0.88279 0.88619 0.88672 0.89518 Beta virt. eigenvalues -- 0.89915 0.90736 0.91626 0.92127 0.92755 Beta virt. eigenvalues -- 0.92908 0.93114 0.93470 0.94517 0.94626 Beta virt. eigenvalues -- 0.95660 0.96042 0.96340 0.96902 0.97532 Beta virt. eigenvalues -- 0.98294 0.98315 0.99287 1.00237 1.00846 Beta virt. eigenvalues -- 1.01865 1.02152 1.03361 1.03603 1.04439 Beta virt. eigenvalues -- 1.05475 1.06186 1.06255 1.07025 1.07984 Beta virt. eigenvalues -- 1.08108 1.08863 1.09399 1.09752 1.09882 Beta virt. eigenvalues -- 1.11534 1.11689 1.11951 1.12637 1.13001 Beta virt. eigenvalues -- 1.14142 1.15034 1.15882 1.16439 1.17654 Beta virt. eigenvalues -- 1.18021 1.18353 1.18479 1.19532 1.20169 Beta virt. eigenvalues -- 1.20995 1.21723 1.21929 1.23015 1.23611 Beta virt. eigenvalues -- 1.24401 1.24646 1.25843 1.26466 1.27524 Beta virt. eigenvalues -- 1.27793 1.28980 1.29441 1.30809 1.31805 Beta virt. eigenvalues -- 1.32025 1.33016 1.33486 1.33872 1.34421 Beta virt. eigenvalues -- 1.35458 1.36254 1.36652 1.37789 1.38361 Beta virt. eigenvalues -- 1.39169 1.40010 1.40457 1.41175 1.41826 Beta virt. eigenvalues -- 1.42532 1.43202 1.44464 1.45156 1.45434 Beta virt. eigenvalues -- 1.46122 1.47231 1.47658 1.48101 1.48989 Beta virt. eigenvalues -- 1.50617 1.50648 1.51810 1.52501 1.53500 Beta virt. eigenvalues -- 1.54338 1.54807 1.55210 1.56016 1.56879 Beta virt. eigenvalues -- 1.57263 1.57799 1.58381 1.58713 1.59466 Beta virt. eigenvalues -- 1.59970 1.60201 1.60541 1.61265 1.61730 Beta virt. eigenvalues -- 1.62654 1.63243 1.63515 1.64580 1.64911 Beta virt. eigenvalues -- 1.66801 1.67183 1.67852 1.68141 1.68330 Beta virt. eigenvalues -- 1.69625 1.70590 1.70774 1.71809 1.72228 Beta virt. eigenvalues -- 1.72869 1.74526 1.74997 1.75607 1.75908 Beta virt. eigenvalues -- 1.76870 1.77573 1.78836 1.78958 1.79598 Beta virt. eigenvalues -- 1.79863 1.80472 1.81345 1.82222 1.82686 Beta virt. eigenvalues -- 1.83304 1.84517 1.85217 1.85799 1.87152 Beta virt. eigenvalues -- 1.87469 1.89130 1.89672 1.91088 1.92189 Beta virt. eigenvalues -- 1.93195 1.93674 1.94652 1.95018 1.96336 Beta virt. eigenvalues -- 1.97128 1.98180 1.98258 1.99919 2.01097 Beta virt. eigenvalues -- 2.02322 2.03006 2.03342 2.05011 2.05619 Beta virt. eigenvalues -- 2.06876 2.07662 2.08147 2.09212 2.10395 Beta virt. eigenvalues -- 2.10687 2.11934 2.12318 2.13449 2.14088 Beta virt. eigenvalues -- 2.15559 2.17085 2.17719 2.18407 2.19881 Beta virt. eigenvalues -- 2.20286 2.20779 2.21271 2.24126 2.24922 Beta virt. eigenvalues -- 2.26115 2.26723 2.27366 2.28385 2.30901 Beta virt. eigenvalues -- 2.32159 2.33420 2.34234 2.35916 2.37216 Beta virt. eigenvalues -- 2.38078 2.40189 2.41025 2.41775 2.42500 Beta virt. eigenvalues -- 2.43105 2.44925 2.46132 2.48556 2.49016 Beta virt. eigenvalues -- 2.52012 2.52541 2.54210 2.56404 2.57015 Beta virt. eigenvalues -- 2.58220 2.60050 2.62688 2.64685 2.65304 Beta virt. eigenvalues -- 2.67259 2.69517 2.70049 2.72104 2.72580 Beta virt. eigenvalues -- 2.74584 2.76230 2.77821 2.78997 2.83547 Beta virt. eigenvalues -- 2.85318 2.86626 2.87641 2.89148 2.93376 Beta virt. eigenvalues -- 2.93698 2.95846 2.97602 2.98514 3.00842 Beta virt. eigenvalues -- 3.02162 3.03884 3.05053 3.08920 3.11911 Beta virt. eigenvalues -- 3.13297 3.15323 3.17127 3.18540 3.21300 Beta virt. eigenvalues -- 3.24803 3.25178 3.26035 3.27597 3.28858 Beta virt. eigenvalues -- 3.29704 3.30843 3.32437 3.34514 3.35660 Beta virt. eigenvalues -- 3.37269 3.37740 3.39397 3.39959 3.41172 Beta virt. eigenvalues -- 3.43393 3.43663 3.44676 3.45698 3.47425 Beta virt. eigenvalues -- 3.48112 3.49245 3.50281 3.52102 3.52429 Beta virt. eigenvalues -- 3.53771 3.53906 3.54564 3.56387 3.56745 Beta virt. eigenvalues -- 3.57464 3.59499 3.60462 3.61575 3.61831 Beta virt. eigenvalues -- 3.64040 3.64157 3.64930 3.65642 3.67087 Beta virt. eigenvalues -- 3.68506 3.69875 3.70846 3.71763 3.71961 Beta virt. eigenvalues -- 3.73386 3.73859 3.75571 3.76147 3.76837 Beta virt. eigenvalues -- 3.78844 3.80289 3.81951 3.82385 3.83743 Beta virt. eigenvalues -- 3.84496 3.86485 3.87081 3.87815 3.89188 Beta virt. eigenvalues -- 3.90225 3.91204 3.92404 3.93549 3.94503 Beta virt. eigenvalues -- 3.95480 3.96348 3.98770 3.98884 4.00213 Beta virt. eigenvalues -- 4.01856 4.03011 4.03489 4.04683 4.06083 Beta virt. eigenvalues -- 4.06567 4.08437 4.08840 4.10694 4.11986 Beta virt. eigenvalues -- 4.13220 4.13870 4.14817 4.16636 4.17479 Beta virt. eigenvalues -- 4.17674 4.18831 4.20185 4.21151 4.22692 Beta virt. eigenvalues -- 4.24717 4.26625 4.27152 4.29314 4.30273 Beta virt. eigenvalues -- 4.31581 4.33409 4.34726 4.35171 4.37317 Beta virt. eigenvalues -- 4.38611 4.39401 4.41858 4.42313 4.43259 Beta virt. eigenvalues -- 4.45638 4.46171 4.48744 4.50380 4.51318 Beta virt. eigenvalues -- 4.51940 4.53012 4.56529 4.56963 4.57659 Beta virt. eigenvalues -- 4.59195 4.60978 4.61457 4.62622 4.63645 Beta virt. eigenvalues -- 4.65161 4.65888 4.68610 4.69965 4.71204 Beta virt. eigenvalues -- 4.72594 4.73657 4.74524 4.76498 4.77723 Beta virt. eigenvalues -- 4.78510 4.79390 4.81373 4.83576 4.84791 Beta virt. eigenvalues -- 4.86896 4.88889 4.89290 4.91877 4.92315 Beta virt. eigenvalues -- 4.94662 4.96311 4.98181 4.99048 5.00255 Beta virt. eigenvalues -- 5.01718 5.02715 5.03651 5.05681 5.06440 Beta virt. eigenvalues -- 5.07388 5.08825 5.09936 5.11539 5.11897 Beta virt. eigenvalues -- 5.14309 5.14888 5.16873 5.17062 5.18891 Beta virt. eigenvalues -- 5.19780 5.22111 5.22980 5.24645 5.25810 Beta virt. eigenvalues -- 5.26771 5.27211 5.29234 5.30505 5.31646 Beta virt. eigenvalues -- 5.33740 5.35603 5.36977 5.38069 5.41570 Beta virt. eigenvalues -- 5.43333 5.45321 5.47382 5.50087 5.51234 Beta virt. eigenvalues -- 5.54098 5.54494 5.55805 5.57110 5.59587 Beta virt. eigenvalues -- 5.63588 5.64720 5.65141 5.69974 5.72759 Beta virt. eigenvalues -- 5.78818 5.81339 5.81873 5.84657 5.85052 Beta virt. eigenvalues -- 5.85601 5.88421 5.90939 5.91355 5.95972 Beta virt. eigenvalues -- 5.96983 5.99882 6.00376 6.05761 6.06894 Beta virt. eigenvalues -- 6.08555 6.10625 6.27625 6.33885 6.35317 Beta virt. eigenvalues -- 6.41299 6.43272 6.49607 6.52375 6.54814 Beta virt. eigenvalues -- 6.56608 6.58124 6.60562 6.62461 6.65616 Beta virt. eigenvalues -- 6.66750 6.68065 6.69844 6.73929 6.74708 Beta virt. eigenvalues -- 6.77163 6.78515 6.79652 6.84086 6.87040 Beta virt. eigenvalues -- 6.99953 7.00258 7.01391 7.03544 7.06059 Beta virt. eigenvalues -- 7.08532 7.13475 7.16080 7.17855 7.22733 Beta virt. eigenvalues -- 7.31824 7.36562 7.41905 7.45181 7.48287 Beta virt. eigenvalues -- 7.49905 7.65037 7.76708 7.85146 7.97476 Beta virt. eigenvalues -- 8.14526 8.44681 8.48737 14.90408 15.31717 Beta virt. eigenvalues -- 15.61052 17.19502 17.41422 17.51784 17.87627 Beta virt. eigenvalues -- 18.13099 19.41375 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.021920 0.424775 0.496553 0.397266 -0.676603 -0.061109 2 H 0.424775 0.394544 -0.004899 -0.026486 -0.054888 -0.000954 3 H 0.496553 -0.004899 0.430307 -0.003360 -0.095831 -0.034026 4 H 0.397266 -0.026486 -0.003360 0.426761 -0.042612 -0.002594 5 C -0.676603 -0.054888 -0.095831 -0.042612 6.892922 -0.614603 6 C -0.061109 -0.000954 -0.034026 -0.002594 -0.614603 6.869847 7 H -0.010531 -0.011796 0.003715 -0.002617 -0.002197 0.187407 8 H -0.124846 0.001263 -0.042153 -0.002511 -0.149082 0.408698 9 C -0.002724 0.008665 -0.001223 -0.001852 -0.034700 -0.079635 10 H 0.007491 0.002964 -0.000156 -0.000875 0.043103 -0.186838 11 C -0.011664 -0.000125 -0.001593 -0.000051 -0.055326 0.105043 12 H -0.002782 -0.000269 -0.000262 0.000015 0.000266 0.023264 13 H 0.000619 0.000062 -0.000103 0.000013 -0.014463 0.009931 14 H 0.000179 0.000102 0.000015 0.000049 0.012434 -0.019777 15 C -0.064759 -0.009089 -0.002221 -0.019338 -0.532496 -0.039061 16 H 0.027537 0.001746 0.001859 -0.001841 -0.110263 -0.048396 17 H -0.019644 -0.003139 -0.001623 0.002363 0.050906 -0.006846 18 H -0.034554 0.001690 -0.004525 -0.015218 -0.063424 0.040628 19 O 0.014358 -0.007849 0.028944 0.018588 -0.645111 0.257003 20 O 0.005730 0.001741 -0.004492 -0.001833 -0.042401 -0.007239 21 H 0.007044 0.000688 0.000048 -0.000721 -0.017934 0.025446 22 O -0.010371 -0.000683 -0.000068 0.000576 0.043635 0.172196 7 8 9 10 11 12 1 C -0.010531 -0.124846 -0.002724 0.007491 -0.011664 -0.002782 2 H -0.011796 0.001263 0.008665 0.002964 -0.000125 -0.000269 3 H 0.003715 -0.042153 -0.001223 -0.000156 -0.001593 -0.000262 4 H -0.002617 -0.002511 -0.001852 -0.000875 -0.000051 0.000015 5 C -0.002197 -0.149082 -0.034700 0.043103 -0.055326 0.000266 6 C 0.187407 0.408698 -0.079635 -0.186838 0.105043 0.023264 7 H 0.567494 -0.099487 0.022049 -0.007613 0.002530 -0.005249 8 H -0.099487 0.747872 -0.065288 0.037459 -0.056624 -0.000513 9 C 0.022049 -0.065288 5.737979 0.478092 -0.356489 -0.056473 10 H -0.007613 0.037459 0.478092 0.620141 -0.165690 -0.010174 11 C 0.002530 -0.056624 -0.356489 -0.165690 6.432218 0.413821 12 H -0.005249 -0.000513 -0.056473 -0.010174 0.413821 0.372881 13 H -0.001840 -0.006687 -0.047376 -0.040507 0.433130 -0.017310 14 H 0.011657 -0.033050 -0.012918 -0.008136 0.403874 -0.002884 15 C 0.019532 0.053861 -0.041016 -0.010889 -0.011697 0.002057 16 H -0.002007 -0.000360 -0.012944 -0.004096 -0.000146 0.000331 17 H -0.014931 0.009027 0.006413 -0.001698 -0.000802 0.000225 18 H 0.002517 0.005332 -0.001852 -0.000681 0.000228 0.000087 19 O -0.003145 0.024130 0.009664 0.006438 -0.000655 -0.000879 20 O -0.003521 -0.007150 0.035711 -0.023202 -0.002203 0.000002 21 H -0.002573 0.014888 -0.001280 0.019244 -0.006070 0.000043 22 O -0.007436 -0.033206 -0.403164 -0.025175 0.025058 0.000997 13 14 15 16 17 18 1 C 0.000619 0.000179 -0.064759 0.027537 -0.019644 -0.034554 2 H 0.000062 0.000102 -0.009089 0.001746 -0.003139 0.001690 3 H -0.000103 0.000015 -0.002221 0.001859 -0.001623 -0.004525 4 H 0.000013 0.000049 -0.019338 -0.001841 0.002363 -0.015218 5 C -0.014463 0.012434 -0.532496 -0.110263 0.050906 -0.063424 6 C 0.009931 -0.019777 -0.039061 -0.048396 -0.006846 0.040628 7 H -0.001840 0.011657 0.019532 -0.002007 -0.014931 0.002517 8 H -0.006687 -0.033050 0.053861 -0.000360 0.009027 0.005332 9 C -0.047376 -0.012918 -0.041016 -0.012944 0.006413 -0.001852 10 H -0.040507 -0.008136 -0.010889 -0.004096 -0.001698 -0.000681 11 C 0.433130 0.403874 -0.011697 -0.000146 -0.000802 0.000228 12 H -0.017310 -0.002884 0.002057 0.000331 0.000225 0.000087 13 H 0.412008 -0.006066 -0.001104 -0.000163 -0.000227 -0.000026 14 H -0.006066 0.392376 -0.002999 -0.000170 -0.000483 -0.000127 15 C -0.001104 -0.002999 6.611372 0.437450 0.356544 0.450914 16 H -0.000163 -0.000170 0.437450 0.394877 -0.020072 -0.009599 17 H -0.000227 -0.000483 0.356544 -0.020072 0.376906 0.003175 18 H -0.000026 -0.000127 0.450914 -0.009599 0.003175 0.402800 19 O 0.001470 -0.001177 0.126859 0.013827 -0.008845 -0.006872 20 O -0.000351 0.000677 -0.004230 -0.010273 0.005644 -0.006565 21 H -0.004662 -0.003067 -0.002246 -0.002264 -0.002139 0.003291 22 O 0.018655 0.022235 -0.008249 -0.003749 -0.001272 -0.000357 19 20 21 22 1 C 0.014358 0.005730 0.007044 -0.010371 2 H -0.007849 0.001741 0.000688 -0.000683 3 H 0.028944 -0.004492 0.000048 -0.000068 4 H 0.018588 -0.001833 -0.000721 0.000576 5 C -0.645111 -0.042401 -0.017934 0.043635 6 C 0.257003 -0.007239 0.025446 0.172196 7 H -0.003145 -0.003521 -0.002573 -0.007436 8 H 0.024130 -0.007150 0.014888 -0.033206 9 C 0.009664 0.035711 -0.001280 -0.403164 10 H 0.006438 -0.023202 0.019244 -0.025175 11 C -0.000655 -0.002203 -0.006070 0.025058 12 H -0.000879 0.000002 0.000043 0.000997 13 H 0.001470 -0.000351 -0.004662 0.018655 14 H -0.001177 0.000677 -0.003067 0.022235 15 C 0.126859 -0.004230 -0.002246 -0.008249 16 H 0.013827 -0.010273 -0.002264 -0.003749 17 H -0.008845 0.005644 -0.002139 -0.001272 18 H -0.006872 -0.006565 0.003291 -0.000357 19 O 8.908557 -0.221862 0.021634 0.018049 20 O -0.221862 8.840596 0.107915 -0.169091 21 H 0.021634 0.107915 0.574144 -0.024095 22 O 0.018049 -0.169091 -0.024095 9.110254 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.010074 -0.003412 0.001225 0.002473 -0.017884 0.004810 2 H -0.003412 0.001951 -0.001090 -0.000449 0.004960 -0.003065 3 H 0.001225 -0.001090 0.002030 -0.000637 -0.003630 0.003832 4 H 0.002473 -0.000449 -0.000637 0.001387 -0.004329 0.001009 5 C -0.017884 0.004960 -0.003630 -0.004329 0.041781 -0.006575 6 C 0.004810 -0.003065 0.003832 0.001009 -0.006575 -0.002508 7 H 0.011657 -0.003856 0.002860 0.000464 -0.012914 0.006704 8 H -0.011218 0.003759 -0.004066 -0.000310 0.002032 -0.011842 9 C -0.001508 0.000934 -0.000354 -0.000347 0.003308 0.017315 10 H -0.002316 0.000385 -0.000518 -0.000008 -0.002484 0.008446 11 C 0.000773 -0.000310 0.000282 0.000043 0.002217 -0.004191 12 H -0.000305 0.000107 -0.000093 -0.000011 0.001398 -0.003303 13 H 0.000209 -0.000057 0.000082 0.000005 0.000631 -0.000881 14 H 0.000325 -0.000114 0.000148 0.000012 0.000063 0.002862 15 C 0.000062 0.000727 -0.000587 0.000574 -0.001265 0.011150 16 H 0.000237 0.000168 -0.000064 0.000043 0.002505 -0.002820 17 H -0.000067 0.000306 -0.000136 -0.000090 0.000686 -0.002182 18 H 0.000082 -0.000419 0.000319 -0.000163 -0.003572 0.002889 19 O 0.003811 -0.000207 0.000211 0.000877 -0.015199 0.002767 20 O 0.004903 -0.000184 0.000583 0.000099 0.006673 -0.009736 21 H -0.002770 -0.000007 -0.000440 -0.000060 -0.004424 0.009055 22 O -0.000565 0.000144 -0.000093 -0.000034 0.001867 -0.001235 7 8 9 10 11 12 1 C 0.011657 -0.011218 -0.001508 -0.002316 0.000773 -0.000305 2 H -0.003856 0.003759 0.000934 0.000385 -0.000310 0.000107 3 H 0.002860 -0.004066 -0.000354 -0.000518 0.000282 -0.000093 4 H 0.000464 -0.000310 -0.000347 -0.000008 0.000043 -0.000011 5 C -0.012914 0.002032 0.003308 -0.002484 0.002217 0.001398 6 C 0.006704 -0.011842 0.017315 0.008446 -0.004191 -0.003303 7 H 0.058927 -0.055577 0.002982 -0.020723 0.011104 -0.002042 8 H -0.055577 0.082436 -0.010573 0.015746 -0.008222 0.003389 9 C 0.002982 -0.010573 0.047236 -0.007717 -0.015204 0.004463 10 H -0.020723 0.015746 -0.007717 0.030906 -0.003421 0.005816 11 C 0.011104 -0.008222 -0.015204 -0.003421 0.064266 -0.000615 12 H -0.002042 0.003389 0.004463 0.005816 -0.000615 0.005580 13 H 0.003235 -0.003353 -0.005812 -0.008043 0.004440 -0.002933 14 H 0.004194 -0.007214 -0.011410 -0.004627 0.008897 -0.001335 15 C -0.003386 0.002118 -0.002834 -0.001088 0.000579 0.000334 16 H -0.001331 0.000600 -0.002166 0.001913 -0.000013 0.000061 17 H -0.002307 0.001071 0.000687 0.000790 -0.000178 0.000063 18 H 0.001725 -0.000695 -0.000327 -0.000297 0.000007 -0.000065 19 O -0.004667 0.013399 -0.006146 0.002299 -0.001529 0.000176 20 O 0.006331 -0.010913 0.017820 -0.007152 0.001982 -0.000712 21 H -0.000522 0.002216 -0.013434 -0.000985 0.001643 0.000122 22 O -0.000568 0.001712 -0.092992 -0.006135 0.000039 -0.002393 13 14 15 16 17 18 1 C 0.000209 0.000325 0.000062 0.000237 -0.000067 0.000082 2 H -0.000057 -0.000114 0.000727 0.000168 0.000306 -0.000419 3 H 0.000082 0.000148 -0.000587 -0.000064 -0.000136 0.000319 4 H 0.000005 0.000012 0.000574 0.000043 -0.000090 -0.000163 5 C 0.000631 0.000063 -0.001265 0.002505 0.000686 -0.003572 6 C -0.000881 0.002862 0.011150 -0.002820 -0.002182 0.002889 7 H 0.003235 0.004194 -0.003386 -0.001331 -0.002307 0.001725 8 H -0.003353 -0.007214 0.002118 0.000600 0.001071 -0.000695 9 C -0.005812 -0.011410 -0.002834 -0.002166 0.000687 -0.000327 10 H -0.008043 -0.004627 -0.001088 0.001913 0.000790 -0.000297 11 C 0.004440 0.008897 0.000579 -0.000013 -0.000178 0.000007 12 H -0.002933 -0.001335 0.000334 0.000061 0.000063 -0.000065 13 H 0.003418 0.003254 -0.000261 -0.000056 -0.000062 0.000015 14 H 0.003254 0.004478 -0.000212 0.000017 -0.000054 0.000013 15 C -0.000261 -0.000212 -0.002411 -0.002065 0.001798 -0.002024 16 H -0.000056 0.000017 -0.002065 0.003608 0.000238 -0.002532 17 H -0.000062 -0.000054 0.001798 0.000238 0.000233 -0.001319 18 H 0.000015 0.000013 -0.002024 -0.002532 -0.001319 0.006700 19 O -0.000319 -0.000475 -0.004306 -0.000333 -0.000264 0.002087 20 O 0.000833 0.000777 0.005764 -0.001512 -0.000387 -0.000834 21 H 0.000448 0.000208 -0.000712 0.000362 0.000433 -0.000312 22 O 0.008402 0.003715 -0.001355 0.000809 0.000265 -0.000606 19 20 21 22 1 C 0.003811 0.004903 -0.002770 -0.000565 2 H -0.000207 -0.000184 -0.000007 0.000144 3 H 0.000211 0.000583 -0.000440 -0.000093 4 H 0.000877 0.000099 -0.000060 -0.000034 5 C -0.015199 0.006673 -0.004424 0.001867 6 C 0.002767 -0.009736 0.009055 -0.001235 7 H -0.004667 0.006331 -0.000522 -0.000568 8 H 0.013399 -0.010913 0.002216 0.001712 9 C -0.006146 0.017820 -0.013434 -0.092992 10 H 0.002299 -0.007152 -0.000985 -0.006135 11 C -0.001529 0.001982 0.001643 0.000039 12 H 0.000176 -0.000712 0.000122 -0.002393 13 H -0.000319 0.000833 0.000448 0.008402 14 H -0.000475 0.000777 0.000208 0.003715 15 C -0.004306 0.005764 -0.000712 -0.001355 16 H -0.000333 -0.001512 0.000362 0.000809 17 H -0.000264 -0.000387 0.000433 0.000265 18 H 0.002087 -0.000834 -0.000312 -0.000606 19 O 0.097234 -0.029081 -0.003041 0.005884 20 O -0.029081 0.305629 0.038447 -0.059204 21 H -0.003041 0.038447 -0.131097 0.027782 22 O 0.005884 -0.059204 0.027782 0.831749 Mulliken charges and spin densities: 1 2 1 C -1.383886 0.000598 2 H 0.281938 0.000273 3 H 0.235095 -0.000138 4 H 0.276279 0.000548 5 C 2.108668 -0.004155 6 C -0.998385 0.022500 7 H 0.358041 0.002291 8 H 0.318429 0.004496 9 C 0.820361 -0.076080 10 H 0.270800 0.000788 11 C -1.146767 0.062589 12 H 0.282805 0.007706 13 H 0.264997 0.003195 14 H 0.247255 0.003522 15 C -1.309194 0.000598 16 H 0.348716 -0.002331 17 H 0.270518 -0.000473 18 H 0.233139 0.000671 19 O -0.553127 0.063178 20 O -0.493604 0.270125 21 H 0.292663 -0.077087 22 O -0.724741 0.717188 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.590574 0.001280 5 C 2.108668 -0.004155 6 C -0.321915 0.029287 9 C 1.091160 -0.075292 11 C -0.351710 0.077011 15 C -0.456821 -0.001535 19 O -0.553127 0.063178 20 O -0.200941 0.193038 22 O -0.724741 0.717188 APT charges: 1 1 C -2.732959 2 H 0.682418 3 H 0.571300 4 H 0.794392 5 C 1.634663 6 C -1.561912 7 H 0.689577 8 H 0.630649 9 C 0.644482 10 H 0.566422 11 C -2.716237 12 H 0.646947 13 H 0.872437 14 H 0.621669 15 C -2.165115 16 H 0.433520 17 H 0.639040 18 H 0.817906 19 O -0.383701 20 O -0.601797 21 H 0.590348 22 O -0.674050 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.684849 5 C 1.634663 6 C -0.241685 9 C 1.210904 11 C -0.575184 15 C -0.274649 19 O -0.383701 20 O -0.011449 22 O -0.674050 Electronic spatial extent (au): = 1327.9409 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5003 Y= -3.6397 Z= 1.0616 Tot= 3.8243 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.2238 YY= -59.1404 ZZ= -55.9852 XY= -0.2640 XZ= -0.0803 YZ= 0.8826 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2260 YY= -2.6906 ZZ= 0.4646 XY= -0.2640 XZ= -0.0803 YZ= 0.8826 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.9786 YYY= 5.3102 ZZZ= -3.6566 XYY= -2.0773 XXY= -3.9092 XXZ= 2.4356 XZZ= -1.1641 YZZ= 2.8497 YYZ= 0.4492 XYZ= 0.7832 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1000.6801 YYYY= -448.1963 ZZZZ= -252.3329 XXXY= 11.7693 XXXZ= -3.3440 YYYX= -5.6459 YYYZ= -10.7465 ZZZX= -2.0173 ZZZY= 1.8751 XXYY= -256.6559 XXZZ= -215.1146 YYZZ= -116.7090 XXYZ= 3.8597 YYXZ= -0.0390 ZZXY= 0.2419 N-N= 5.141616725828D+02 E-N=-2.108241028066D+03 KE= 4.589662820671D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 120.586 4.599 103.366 -1.549 0.270 91.558 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00076 -0.85022 -0.30338 -0.28360 2 H(1) -0.00013 -0.59797 -0.21337 -0.19946 3 H(1) -0.00003 -0.12315 -0.04394 -0.04108 4 H(1) 0.00017 0.74609 0.26622 0.24887 5 C(13) 0.00000 0.00421 0.00150 0.00140 6 C(13) 0.01457 16.37648 5.84354 5.46261 7 H(1) 0.00152 6.79100 2.42320 2.26523 8 H(1) -0.00008 -0.36306 -0.12955 -0.12111 9 C(13) -0.01942 -21.83128 -7.78994 -7.28213 10 H(1) 0.00575 25.71329 9.17514 8.57703 11 C(13) 0.03800 42.71694 15.24246 14.24884 12 H(1) 0.00503 22.46786 8.01709 7.49447 13 H(1) -0.00060 -2.67986 -0.95624 -0.89390 14 H(1) -0.00092 -4.12487 -1.47186 -1.37591 15 C(13) 0.00133 1.49661 0.53403 0.49922 16 H(1) -0.00003 -0.14125 -0.05040 -0.04712 17 H(1) -0.00011 -0.50896 -0.18161 -0.16977 18 H(1) 0.00007 0.31381 0.11198 0.10468 19 O(17) 0.01275 -7.72955 -2.75810 -2.57830 20 O(17) -0.03170 19.21457 6.85624 6.40929 21 H(1) -0.02361 -105.51721 -37.65116 -35.19675 22 O(17) 0.00854 -5.17418 -1.84628 -1.72592 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001682 0.001124 -0.002807 2 Atom 0.000269 0.001236 -0.001505 3 Atom 0.000272 0.000825 -0.001097 4 Atom 0.001695 0.000246 -0.001941 5 Atom 0.000627 0.005032 -0.005659 6 Atom -0.010107 0.023929 -0.013822 7 Atom -0.001868 0.005234 -0.003366 8 Atom -0.002510 0.004757 -0.002247 9 Atom 0.007650 0.010289 -0.017939 10 Atom -0.007453 -0.003113 0.010567 11 Atom 0.019342 0.025108 -0.044450 12 Atom -0.003467 0.006729 -0.003262 13 Atom 0.011110 -0.002840 -0.008270 14 Atom -0.003953 0.003609 0.000344 15 Atom 0.000138 -0.000968 0.000830 16 Atom -0.000974 -0.002322 0.003296 17 Atom -0.000075 0.000411 -0.000337 18 Atom 0.001463 -0.001243 -0.000220 19 Atom 0.306790 -0.149004 -0.157786 20 Atom 0.774467 -0.217453 -0.557014 21 Atom 0.147978 -0.058219 -0.089759 22 Atom 1.894266 -1.027889 -0.866377 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002007 -0.000702 0.000424 2 Atom -0.001802 -0.000068 0.000097 3 Atom -0.002035 -0.001418 0.001868 4 Atom -0.002381 -0.000311 0.000358 5 Atom -0.005549 0.000458 -0.002044 6 Atom -0.009089 -0.000671 0.006223 7 Atom -0.002612 0.000524 -0.002080 8 Atom -0.003598 -0.002272 0.006215 9 Atom 0.009206 0.017444 -0.012133 10 Atom -0.000545 -0.000512 -0.012182 11 Atom 0.065880 0.003500 0.003972 12 Atom 0.001753 0.001185 -0.006120 13 Atom 0.005233 -0.006440 -0.002260 14 Atom 0.008446 0.005120 0.005910 15 Atom -0.002603 0.004615 -0.003728 16 Atom -0.000922 0.003622 -0.003839 17 Atom -0.001545 0.001560 -0.002009 18 Atom -0.001908 0.002769 -0.001779 19 Atom 0.146364 0.160924 0.015589 20 Atom 0.756456 0.300354 0.174402 21 Atom 0.083590 0.038100 -0.000058 22 Atom 1.073108 1.305577 0.423951 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0029 -0.392 -0.140 -0.131 0.1350 -0.0369 0.9902 1 C(13) Bbb -0.0006 -0.082 -0.029 -0.028 0.6464 0.7607 -0.0598 Bcc 0.0035 0.474 0.169 0.158 0.7510 -0.6481 -0.1265 Baa -0.0015 -0.805 -0.287 -0.268 0.0071 -0.0307 0.9995 2 H(1) Bbb -0.0011 -0.594 -0.212 -0.198 0.7936 0.6083 0.0131 Bcc 0.0026 1.399 0.499 0.467 -0.6084 0.7931 0.0287 Baa -0.0023 -1.205 -0.430 -0.402 0.1375 -0.4454 0.8847 3 H(1) Bbb -0.0015 -0.789 -0.282 -0.263 0.8016 0.5747 0.1647 Bcc 0.0037 1.994 0.711 0.665 -0.5818 0.6866 0.4361 Baa -0.0020 -1.068 -0.381 -0.356 -0.0565 -0.2151 0.9750 4 H(1) Bbb -0.0015 -0.798 -0.285 -0.266 0.5979 0.7747 0.2055 Bcc 0.0035 1.866 0.666 0.623 0.7995 -0.5946 -0.0848 Baa -0.0061 -0.820 -0.293 -0.274 0.1351 0.2435 0.9605 5 C(13) Bbb -0.0029 -0.395 -0.141 -0.132 0.8242 0.5104 -0.2453 Bcc 0.0091 1.216 0.434 0.405 -0.5499 0.8248 -0.1317 Baa -0.0150 -2.017 -0.720 -0.673 -0.2619 -0.2115 0.9416 6 C(13) Bbb -0.0121 -1.625 -0.580 -0.542 0.9356 0.1839 0.3015 Bcc 0.0271 3.642 1.300 1.215 -0.2369 0.9599 0.1497 Baa -0.0038 -2.053 -0.732 -0.685 0.0583 0.2387 0.9693 7 H(1) Bbb -0.0027 -1.444 -0.515 -0.482 0.9517 0.2800 -0.1262 Bcc 0.0066 3.496 1.248 1.166 -0.3016 0.9298 -0.2109 Baa -0.0059 -3.142 -1.121 -1.048 0.0690 -0.4855 0.8715 8 H(1) Bbb -0.0040 -2.114 -0.754 -0.705 0.9431 0.3166 0.1017 Bcc 0.0099 5.256 1.876 1.753 -0.3253 0.8149 0.4797 Baa -0.0321 -4.307 -1.537 -1.437 -0.4426 0.3343 0.8320 9 C(13) Bbb 0.0134 1.803 0.643 0.601 -0.4516 0.7185 -0.5290 Bcc 0.0187 2.504 0.893 0.835 0.7747 0.6099 0.1670 Baa -0.0104 -5.561 -1.984 -1.855 0.2384 0.8374 0.4918 10 H(1) Bbb -0.0073 -3.882 -1.385 -1.295 0.9711 -0.2090 -0.1149 Bcc 0.0177 9.443 3.370 3.150 -0.0066 -0.5050 0.8631 Baa -0.0447 -5.999 -2.141 -2.001 0.1281 -0.1764 0.9759 11 C(13) Bbb -0.0437 -5.860 -2.091 -1.955 0.7115 -0.6692 -0.2144 Bcc 0.0884 11.860 4.232 3.956 0.6909 0.7219 0.0398 Baa -0.0071 -3.788 -1.352 -1.263 -0.4552 0.4080 0.7914 12 H(1) Bbb -0.0026 -1.400 -0.500 -0.467 0.8866 0.1252 0.4453 Bcc 0.0097 5.188 1.851 1.730 0.0826 0.9044 -0.4187 Baa -0.0103 -5.487 -1.958 -1.830 0.2626 0.1066 0.9590 13 H(1) Bbb -0.0046 -2.445 -0.873 -0.816 -0.3225 0.9464 -0.0169 Bcc 0.0149 7.933 2.831 2.646 0.9094 0.3049 -0.2829 Baa -0.0096 -5.122 -1.828 -1.709 0.8625 -0.4806 -0.1585 14 H(1) Bbb -0.0040 -2.143 -0.765 -0.715 -0.1301 -0.5133 0.8483 Bcc 0.0136 7.265 2.592 2.423 0.4890 0.7110 0.5053 Baa -0.0044 -0.595 -0.212 -0.199 -0.5182 0.4149 0.7478 15 C(13) Bbb -0.0031 -0.413 -0.147 -0.138 0.6272 0.7789 0.0025 Bcc 0.0075 1.008 0.360 0.336 0.5814 -0.4703 0.6639 Baa -0.0046 -2.437 -0.870 -0.813 -0.3402 0.7737 0.5344 16 H(1) Bbb -0.0024 -1.265 -0.451 -0.422 0.8408 0.5047 -0.1955 Bcc 0.0069 3.702 1.321 1.235 0.4210 -0.3828 0.8223 Baa -0.0021 -1.099 -0.392 -0.367 -0.2449 0.5147 0.8216 17 H(1) Bbb -0.0014 -0.737 -0.263 -0.246 0.8128 0.5710 -0.1155 Bcc 0.0034 1.836 0.655 0.613 -0.5286 0.6395 -0.5582 Baa -0.0026 -1.389 -0.495 -0.463 -0.1342 0.7128 0.6884 18 H(1) Bbb -0.0021 -1.096 -0.391 -0.366 0.6755 0.5740 -0.4628 Bcc 0.0047 2.485 0.887 0.829 0.7250 -0.4029 0.5586 Baa -0.2274 16.458 5.873 5.490 -0.3755 0.5529 0.7438 19 O(17) Bbb -0.1680 12.157 4.338 4.055 -0.0381 0.7927 -0.6085 Bcc 0.3955 -28.615 -10.210 -9.545 0.9260 0.2569 0.2766 Baa -0.6355 45.981 16.407 15.338 -0.2439 0.7149 -0.6553 20 O(17) Bbb -0.6143 44.450 15.861 14.827 -0.4414 0.5199 0.7314 Bcc 1.2498 -90.431 -32.268 -30.165 0.8635 0.4676 0.1887 Baa -0.1043 -55.637 -19.853 -18.558 -0.2984 0.5425 0.7853 21 H(1) Bbb -0.0781 -41.657 -14.864 -13.895 -0.1844 0.7745 -0.6051 Bcc 0.1824 97.294 34.717 32.454 0.9365 0.3254 0.1311 Baa -1.3870 100.361 35.811 33.477 -0.4378 0.3135 0.8426 22 O(17) Bbb -1.3779 99.705 35.577 33.258 -0.1344 0.9039 -0.4061 Bcc 2.7649 -200.066 -71.389 -66.735 0.8890 0.2910 0.3536 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100147 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 6 -0.001123139 -0.000026385 0.000963336 2 1 -0.000375895 0.003586462 -0.000908386 3 1 0.000179871 0.000381036 0.003830079 4 1 -0.003813334 -0.001036147 -0.000077868 5 6 -0.000462558 0.007310884 -0.003572688 6 6 0.000225101 -0.000082196 0.000856561 7 1 -0.000335453 0.003399940 -0.001353227 8 1 0.000638002 0.000752077 0.003289544 9 6 0.000906782 0.002139818 -0.001898913 10 1 0.000204525 -0.000135296 -0.003665843 11 6 0.000946907 0.000769085 0.000027479 12 1 0.000529661 0.004002546 -0.001902212 13 1 0.003275661 -0.001869923 -0.001145474 14 1 0.000920945 0.000560368 0.003597386 15 6 -0.000462901 -0.000888616 -0.001166107 16 1 0.001703291 -0.001874117 -0.002332681 17 1 -0.000204715 0.003202384 -0.001996770 18 1 -0.003518281 -0.001435817 -0.000951380 19 8 -0.006952873 -0.000314913 0.010659714 20 8 -0.006705274 -0.011211557 -0.010099872 21 1 0.013066430 0.001169870 0.004220988 22 8 0.001357246 -0.008399502 0.003626335 ------------------------------------------------------------------- Cartesian Forces: Max 0.013066430 RMS 0.003826949 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013765475 RMS 0.003184808 Search for a saddle point. Step number 1 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.53505 0.00168 0.00221 0.00271 0.00464 Eigenvalues --- 0.00779 0.02691 0.03400 0.03589 0.03956 Eigenvalues --- 0.04235 0.04364 0.04435 0.04461 0.04499 Eigenvalues --- 0.04515 0.04601 0.05675 0.06975 0.07473 Eigenvalues --- 0.07716 0.08285 0.08755 0.10721 0.11934 Eigenvalues --- 0.12015 0.12385 0.13399 0.13555 0.14181 Eigenvalues --- 0.14422 0.14691 0.15317 0.16765 0.18051 Eigenvalues --- 0.18971 0.20888 0.21471 0.22721 0.25268 Eigenvalues --- 0.26319 0.27198 0.27607 0.29907 0.30962 Eigenvalues --- 0.32239 0.32663 0.32949 0.32983 0.33158 Eigenvalues --- 0.33185 0.33266 0.33402 0.33747 0.33798 Eigenvalues --- 0.34102 0.34484 0.35760 0.60885 0.89525 Eigenvectors required to have negative eigenvalues: R21 A15 D49 A37 R20 1 -0.74048 0.24192 -0.22983 0.22014 0.21051 A11 R13 A17 D18 A21 1 0.18146 -0.14226 -0.10890 -0.09992 0.09675 RFO step: Lambda0=4.115840420D-05 Lambda=-3.04673701D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02447184 RMS(Int)= 0.00008121 Iteration 2 RMS(Cart)= 0.00013013 RMS(Int)= 0.00001320 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07014 -0.00368 0.00000 -0.01137 -0.01137 2.05877 R2 2.06957 -0.00379 0.00000 -0.01087 -0.01087 2.05871 R3 2.06914 -0.00390 0.00000 -0.01096 -0.01096 2.05817 R4 2.89474 -0.00695 0.00000 -0.02032 -0.02032 2.87442 R5 2.92052 -0.00858 0.00000 -0.02221 -0.02221 2.89831 R6 2.89323 -0.00691 0.00000 -0.01744 -0.01744 2.87579 R7 2.77420 -0.01141 0.00000 -0.03740 -0.03740 2.73680 R8 2.07703 -0.00365 0.00000 -0.01152 -0.01152 2.06551 R9 2.07440 -0.00341 0.00000 -0.00966 -0.00966 2.06473 R10 2.91900 -0.00838 0.00000 -0.02320 -0.02320 2.89580 R11 2.08339 -0.00363 0.00000 -0.00957 -0.00957 2.07383 R12 2.91567 -0.00663 0.00000 -0.02381 -0.02381 2.89186 R13 2.64939 -0.00923 0.00000 -0.02153 -0.02153 2.62786 R14 2.07230 -0.00442 0.00000 -0.01237 -0.01237 2.05993 R15 2.06738 -0.00393 0.00000 -0.01127 -0.01127 2.05611 R16 2.06923 -0.00372 0.00000 -0.01051 -0.01051 2.05872 R17 2.06351 -0.00335 0.00000 -0.01003 -0.01003 2.05348 R18 2.07163 -0.00375 0.00000 -0.01167 -0.01167 2.05997 R19 2.06921 -0.00387 0.00000 -0.01096 -0.01096 2.05825 R20 2.65367 -0.01321 0.00000 -0.05346 -0.05346 2.60021 R21 2.03148 -0.01377 0.00000 -0.01547 -0.01547 2.01601 A1 1.89252 0.00059 0.00000 0.00241 0.00240 1.89492 A2 1.89361 0.00059 0.00000 0.00271 0.00271 1.89632 A3 1.92065 -0.00043 0.00000 -0.00242 -0.00243 1.91822 A4 1.89320 0.00074 0.00000 0.00312 0.00312 1.89631 A5 1.93565 -0.00075 0.00000 -0.00415 -0.00415 1.93149 A6 1.92723 -0.00068 0.00000 -0.00138 -0.00139 1.92585 A7 1.91784 0.00012 0.00000 -0.00341 -0.00348 1.91436 A8 1.93897 0.00033 0.00000 -0.00285 -0.00293 1.93604 A9 1.77733 0.00035 0.00000 0.01004 0.01005 1.78738 A10 1.98397 -0.00081 0.00000 -0.01011 -0.01014 1.97383 A11 1.90475 0.00000 0.00000 0.00486 0.00488 1.90963 A12 1.92974 0.00015 0.00000 0.00379 0.00381 1.93355 A13 1.86685 0.00186 0.00000 0.00396 0.00396 1.87080 A14 1.89102 0.00119 0.00000 0.00286 0.00284 1.89386 A15 2.06881 -0.00497 0.00000 -0.01322 -0.01323 2.05559 A16 1.87259 -0.00055 0.00000 0.00325 0.00323 1.87583 A17 1.87422 0.00102 0.00000 0.00272 0.00272 1.87694 A18 1.88200 0.00172 0.00000 0.00181 0.00180 1.88379 A19 1.92994 0.00005 0.00000 -0.00395 -0.00395 1.92599 A20 1.93591 -0.00043 0.00000 -0.00312 -0.00312 1.93279 A21 1.96871 -0.00042 0.00000 -0.00519 -0.00519 1.96353 A22 1.87759 0.00059 0.00000 0.00466 0.00465 1.88224 A23 1.90835 0.00003 0.00000 0.00574 0.00572 1.91406 A24 1.83920 0.00024 0.00000 0.00273 0.00271 1.84191 A25 1.90637 -0.00081 0.00000 -0.00179 -0.00180 1.90457 A26 1.92808 -0.00013 0.00000 0.00177 0.00177 1.92985 A27 1.92861 -0.00048 0.00000 -0.00335 -0.00335 1.92526 A28 1.89907 0.00049 0.00000 0.00122 0.00122 1.90029 A29 1.90312 0.00047 0.00000 -0.00008 -0.00009 1.90303 A30 1.89818 0.00048 0.00000 0.00230 0.00230 1.90049 A31 1.95708 -0.00089 0.00000 -0.00189 -0.00189 1.95520 A32 1.91376 -0.00042 0.00000 -0.00320 -0.00320 1.91056 A33 1.91992 -0.00056 0.00000 -0.00148 -0.00149 1.91844 A34 1.89471 0.00064 0.00000 0.00162 0.00161 1.89633 A35 1.88526 0.00072 0.00000 0.00235 0.00235 1.88761 A36 1.89169 0.00058 0.00000 0.00288 0.00288 1.89457 A37 1.93385 -0.00347 0.00000 0.00322 0.00322 1.93707 A38 1.80540 -0.00120 0.00000 0.01538 0.01538 1.82078 D1 -1.07529 0.00034 0.00000 0.01142 0.01142 -1.06386 D2 1.13547 -0.00039 0.00000 -0.00639 -0.00639 1.12908 D3 -3.09270 0.00012 0.00000 0.00223 0.00223 -3.09046 D4 1.01872 0.00032 0.00000 0.01019 0.01019 1.02892 D5 -3.05371 -0.00041 0.00000 -0.00762 -0.00762 -3.06133 D6 -0.99869 0.00010 0.00000 0.00100 0.00101 -0.99768 D7 3.11790 0.00032 0.00000 0.01048 0.01048 3.12838 D8 -0.95453 -0.00041 0.00000 -0.00733 -0.00734 -0.96187 D9 1.10049 0.00010 0.00000 0.00129 0.00129 1.10178 D10 1.15475 0.00024 0.00000 -0.00248 -0.00246 1.15229 D11 -0.85893 -0.00065 0.00000 -0.00971 -0.00970 -0.86863 D12 -3.00913 -0.00029 0.00000 -0.00472 -0.00470 -3.01383 D13 -1.03043 0.00033 0.00000 0.01159 0.01158 -1.01885 D14 -3.04411 -0.00057 0.00000 0.00436 0.00434 -3.03977 D15 1.08887 -0.00021 0.00000 0.00936 0.00934 1.09821 D16 3.08986 0.00071 0.00000 0.01015 0.01016 3.10002 D17 1.07618 -0.00019 0.00000 0.00292 0.00292 1.07910 D18 -1.07402 0.00017 0.00000 0.00792 0.00792 -1.06611 D19 3.08693 0.00032 0.00000 0.01282 0.01281 3.09973 D20 -1.09019 0.00025 0.00000 0.01144 0.01143 -1.07876 D21 0.98859 0.00037 0.00000 0.01210 0.01209 1.00068 D22 -1.02241 0.00011 0.00000 -0.00179 -0.00178 -1.02418 D23 1.08367 0.00005 0.00000 -0.00317 -0.00316 1.08051 D24 -3.12074 0.00016 0.00000 -0.00251 -0.00250 -3.12324 D25 1.12688 -0.00037 0.00000 0.00010 0.00010 1.12698 D26 -3.05024 -0.00044 0.00000 -0.00128 -0.00128 -3.05152 D27 -0.97146 -0.00032 0.00000 -0.00062 -0.00062 -0.97208 D28 -2.97092 -0.00052 0.00000 -0.00043 -0.00043 -2.97135 D29 1.28529 -0.00082 0.00000 -0.00345 -0.00346 1.28183 D30 -0.90928 0.00011 0.00000 0.00333 0.00334 -0.90594 D31 -1.02606 0.00005 0.00000 0.00724 0.00725 -1.01881 D32 -3.10763 -0.00044 0.00000 0.00600 0.00600 -3.10163 D33 1.11699 -0.00018 0.00000 0.00806 0.00806 1.12505 D34 1.08950 -0.00008 0.00000 0.00558 0.00558 1.09508 D35 -0.99208 -0.00057 0.00000 0.00433 0.00433 -0.98774 D36 -3.05063 -0.00031 0.00000 0.00639 0.00639 -3.04425 D37 3.10245 0.00065 0.00000 0.01163 0.01163 3.11408 D38 1.02087 0.00016 0.00000 0.01038 0.01038 1.03126 D39 -1.03768 0.00041 0.00000 0.01244 0.01244 -1.02525 D40 1.06633 0.00018 0.00000 -0.00005 -0.00005 1.06629 D41 -3.12861 0.00019 0.00000 0.00141 0.00141 -3.12720 D42 -1.02723 0.00040 0.00000 0.00326 0.00325 -1.02398 D43 -1.04640 0.00001 0.00000 0.00371 0.00372 -1.04269 D44 1.04184 0.00002 0.00000 0.00516 0.00517 1.04701 D45 -3.13997 0.00022 0.00000 0.00701 0.00702 -3.13295 D46 -3.08109 -0.00042 0.00000 -0.00640 -0.00640 -3.08749 D47 -0.99285 -0.00040 0.00000 -0.00494 -0.00495 -0.99780 D48 1.10853 -0.00020 0.00000 -0.00309 -0.00310 1.10543 D49 -1.43836 0.00045 0.00000 0.01830 0.01830 -1.42006 Item Value Threshold Converged? Maximum Force 0.013765 0.000450 NO RMS Force 0.003185 0.000300 NO Maximum Displacement 0.066699 0.001800 NO RMS Displacement 0.024444 0.001200 NO Predicted change in Energy=-1.521461D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.123719 -1.173385 -0.755916 2 1 0 2.112785 -2.201542 -0.395800 3 1 0 1.907075 -1.177386 -1.823571 4 1 0 3.120647 -0.761822 -0.604345 5 6 0 1.091223 -0.349481 -0.001724 6 6 0 -0.307964 -0.930416 -0.240651 7 1 0 -0.330411 -1.919898 0.223160 8 1 0 -0.447271 -1.068607 -1.315497 9 6 0 -1.509011 -0.142679 0.293374 10 1 0 -1.423148 -0.005131 1.378751 11 6 0 -2.814534 -0.891890 0.017462 12 1 0 -2.787663 -1.855535 0.526301 13 1 0 -3.666509 -0.323476 0.384740 14 1 0 -2.936230 -1.058213 -1.052296 15 6 0 1.450601 -0.245940 1.473406 16 1 0 0.746683 0.374244 2.021758 17 1 0 1.456610 -1.241838 1.916624 18 1 0 2.443255 0.188512 1.583879 19 8 0 1.192515 0.942964 -0.647291 20 8 0 0.479919 1.896034 0.043478 21 1 0 -0.527543 1.757469 -0.278924 22 8 0 -1.651704 1.094500 -0.325345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089454 0.000000 3 H 1.089420 1.769107 0.000000 4 H 1.089139 1.769765 1.769735 0.000000 5 C 1.521075 2.151514 2.161056 2.156789 0.000000 6 C 2.497521 2.738586 2.733683 3.451966 1.533719 7 H 2.745656 2.536068 3.121982 3.733056 2.130217 8 H 2.633267 2.946738 2.410999 3.651013 2.147116 9 C 3.919195 4.222710 4.149905 4.756362 2.625085 10 H 4.301382 4.525050 4.766490 5.015110 2.889005 11 C 5.006366 5.115119 5.075874 5.969082 3.943288 12 H 5.121629 4.998438 5.293614 6.114140 4.194374 13 H 5.962398 6.126713 6.055628 6.872840 4.773474 14 H 5.069930 5.218308 4.905779 6.080647 4.222130 15 C 2.506615 2.785103 3.456301 2.715187 1.521802 16 H 3.465091 3.787545 4.305882 3.717899 2.176458 17 H 2.755393 2.588224 3.767775 3.058548 2.147060 18 H 2.726079 3.121008 3.709970 2.479983 2.152106 19 O 2.314708 3.286040 2.527868 2.574070 1.448251 20 O 3.572456 4.432758 3.868921 3.802278 2.327676 21 H 3.980780 4.760121 4.114203 4.445449 2.671420 22 O 4.425213 5.004021 4.480072 5.128266 3.116642 6 7 8 9 10 6 C 0.000000 7 H 1.093023 0.000000 8 H 1.092610 1.762333 0.000000 9 C 1.532393 2.133668 2.138481 0.000000 10 H 2.173074 2.489136 3.056516 1.097423 0.000000 11 C 2.520120 2.696290 2.722488 1.530305 2.139020 12 H 2.755535 2.476717 3.080408 2.150135 2.452054 13 H 3.469772 3.701922 3.716116 2.166987 2.474282 14 H 2.753704 3.026480 2.502858 2.164713 3.050965 15 C 2.549323 2.745406 3.472273 3.187859 2.885374 16 H 2.816543 3.107761 3.826829 2.888370 2.294679 17 H 2.804378 2.553631 3.755180 3.554997 3.179899 18 H 3.485701 3.740344 4.282740 4.170791 3.876680 19 O 2.434409 3.357524 2.679891 3.059692 3.441718 20 O 2.947932 3.905158 3.390514 2.859133 3.003173 21 H 2.697111 3.716716 3.011251 2.213904 2.580069 22 O 2.431685 3.336655 2.666475 1.390606 2.040924 11 12 13 14 15 11 C 0.000000 12 H 1.090069 0.000000 13 H 1.088049 1.771896 0.000000 14 H 1.089428 1.774757 1.771501 0.000000 15 C 4.552846 4.631489 5.232211 5.126719 0.000000 16 H 4.278151 4.438458 4.758457 5.006555 1.086655 17 H 4.687426 4.508157 5.425534 5.305210 1.090088 18 H 5.591536 5.714814 6.247342 6.119036 1.089181 19 O 4.457020 5.005071 5.126312 4.606004 2.444884 20 O 4.315856 4.998447 4.715458 4.647404 2.752267 21 H 3.512446 4.337088 3.824120 3.785227 3.316227 22 O 2.327109 3.273898 2.564043 2.610103 3.828391 16 17 18 19 20 16 H 0.000000 17 H 1.768268 0.000000 18 H 1.761985 1.769205 0.000000 19 O 2.765146 3.378871 2.666771 0.000000 20 O 2.510100 3.782703 3.023765 1.375971 0.000000 21 H 2.971549 4.213447 3.841523 1.938481 1.066827 22 O 3.432189 4.488487 4.608105 2.866390 2.307011 21 22 21 H 0.000000 22 O 1.305918 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 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 6 0 2.125695 -1.162370 -0.758968 2 1 0 2.116001 -2.192730 -0.405171 3 1 0 1.910060 -1.160157 -1.826832 4 1 0 3.121848 -0.750220 -0.603932 5 6 0 1.091228 -0.344685 -0.000720 6 6 0 -0.306840 -0.926284 -0.244529 7 1 0 -0.328204 -1.918624 0.213186 8 1 0 -0.444926 -1.058096 -1.320334 9 6 0 -1.509597 -0.143673 0.293174 10 1 0 -1.424964 -0.012651 1.379455 11 6 0 -2.813709 -0.893174 0.011437 12 1 0 -2.785836 -1.859878 0.514386 13 1 0 -3.666900 -0.328326 0.381384 14 1 0 -2.934144 -1.053122 -1.059435 15 6 0 1.449061 -0.249640 1.475358 16 1 0 0.743678 0.366093 2.026833 17 1 0 1.456183 -1.248226 1.912469 18 1 0 2.440943 0.185644 1.589432 19 8 0 1.191141 0.951847 -0.638256 20 8 0 0.476434 1.899573 0.057665 21 1 0 -0.530509 1.761447 -0.266536 22 8 0 -1.653608 1.097056 -0.318085 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3722274 1.2353100 1.0163778 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 519.4802726432 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 519.4655379730 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.77D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "24-mha-16ooh-ts07-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002517 0.000870 -0.000746 Ang= -0.32 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5040 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) = -462.005975096 A.U. after 20 cycles NFock= 20 Conv=0.26D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7580 S= 0.5040 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7580, 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 6 0.000076701 -0.000126322 -0.000015693 2 1 -0.000005090 -0.000026802 -0.000003975 3 1 -0.000004973 0.000003819 -0.000028284 4 1 0.000031625 0.000001999 0.000006342 5 6 0.000123714 -0.000314555 0.000053310 6 6 -0.000040848 -0.000155075 0.000043737 7 1 -0.000003811 -0.000031318 -0.000005541 8 1 0.000008804 0.000042675 -0.000019194 9 6 -0.000108883 -0.000127858 -0.000036705 10 1 -0.000005441 0.000031878 0.000018579 11 6 -0.000096290 -0.000089994 0.000069825 12 1 -0.000020453 -0.000053465 0.000000019 13 1 -0.000021409 0.000023618 0.000005941 14 1 0.000009567 -0.000008324 -0.000023291 15 6 0.000029773 -0.000018184 0.000121684 16 1 0.000019098 0.000001133 0.000009614 17 1 0.000011600 -0.000022858 -0.000000636 18 1 0.000025026 0.000021927 0.000003628 19 8 0.000541920 -0.000230581 -0.000539656 20 8 0.000031936 0.000940684 0.000525660 21 1 -0.000290848 -0.000071247 -0.000109716 22 8 -0.000311717 0.000208852 -0.000075648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000940684 RMS 0.000186586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001044990 RMS 0.000211348 Search for a saddle point. Step number 2 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.53276 0.00166 0.00219 0.00271 0.00451 Eigenvalues --- 0.00766 0.02667 0.03399 0.03564 0.03954 Eigenvalues --- 0.04214 0.04364 0.04435 0.04461 0.04499 Eigenvalues --- 0.04510 0.04598 0.05695 0.06974 0.07471 Eigenvalues --- 0.07722 0.08285 0.08716 0.10722 0.11935 Eigenvalues --- 0.12015 0.12382 0.13398 0.13555 0.14181 Eigenvalues --- 0.14422 0.14692 0.15315 0.16767 0.18103 Eigenvalues --- 0.18971 0.20927 0.21635 0.22752 0.25299 Eigenvalues --- 0.26395 0.27193 0.27606 0.29909 0.31153 Eigenvalues --- 0.32239 0.32664 0.32956 0.32982 0.33158 Eigenvalues --- 0.33185 0.33265 0.33406 0.33748 0.33795 Eigenvalues --- 0.34072 0.34503 0.36365 0.60968 0.90352 Eigenvectors required to have negative eigenvalues: R21 A15 D49 A37 R20 1 -0.74321 0.23983 -0.22960 0.21991 0.20539 A11 R13 A17 D18 A21 1 0.18221 -0.14415 -0.10870 -0.09909 0.09595 RFO step: Lambda0=1.282425467D-06 Lambda=-9.84003446D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00184671 RMS(Int)= 0.00000207 Iteration 2 RMS(Cart)= 0.00000252 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05877 0.00002 0.00000 0.00004 0.00004 2.05881 R2 2.05871 0.00003 0.00000 0.00006 0.00006 2.05877 R3 2.05817 0.00003 0.00000 0.00006 0.00006 2.05824 R4 2.87442 0.00017 0.00000 0.00046 0.00046 2.87488 R5 2.89831 0.00060 0.00000 0.00088 0.00088 2.89919 R6 2.87579 0.00015 0.00000 0.00029 0.00029 2.87608 R7 2.73680 0.00065 0.00000 0.00165 0.00165 2.73845 R8 2.06551 0.00003 0.00000 0.00002 0.00002 2.06554 R9 2.06473 0.00001 0.00000 0.00005 0.00005 2.06478 R10 2.89580 0.00041 0.00000 0.00057 0.00057 2.89637 R11 2.07383 0.00002 0.00000 0.00004 0.00004 2.07387 R12 2.89186 0.00016 0.00000 0.00034 0.00034 2.89220 R13 2.62786 0.00025 0.00000 0.00091 0.00091 2.62878 R14 2.05993 0.00005 0.00000 0.00008 0.00008 2.06001 R15 2.05611 0.00003 0.00000 0.00007 0.00007 2.05618 R16 2.05872 0.00002 0.00000 0.00007 0.00007 2.05880 R17 2.05348 -0.00001 0.00000 0.00001 0.00001 2.05349 R18 2.05997 0.00002 0.00000 0.00005 0.00005 2.06001 R19 2.05825 0.00003 0.00000 0.00006 0.00006 2.05832 R20 2.60021 0.00094 0.00000 0.00289 0.00289 2.60310 R21 2.01601 0.00032 0.00000 0.00251 0.00251 2.01852 A1 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A2 1.89632 -0.00001 0.00000 0.00005 0.00005 1.89637 A3 1.91822 0.00001 0.00000 -0.00018 -0.00018 1.91803 A4 1.89631 0.00000 0.00000 0.00006 0.00006 1.89638 A5 1.93149 -0.00001 0.00000 -0.00011 -0.00011 1.93138 A6 1.92585 0.00001 0.00000 0.00018 0.00018 1.92603 A7 1.91436 -0.00020 0.00000 -0.00044 -0.00044 1.91392 A8 1.93604 0.00007 0.00000 -0.00009 -0.00009 1.93595 A9 1.78738 -0.00008 0.00000 0.00010 0.00010 1.78747 A10 1.97383 0.00001 0.00000 0.00041 0.00041 1.97424 A11 1.90963 0.00030 0.00000 0.00012 0.00012 1.90975 A12 1.93355 -0.00011 0.00000 -0.00013 -0.00013 1.93342 A13 1.87080 -0.00037 0.00000 -0.00006 -0.00006 1.87074 A14 1.89386 -0.00026 0.00000 -0.00070 -0.00070 1.89316 A15 2.05559 0.00104 0.00000 0.00092 0.00092 2.05651 A16 1.87583 0.00015 0.00000 0.00014 0.00014 1.87597 A17 1.87694 -0.00031 0.00000 0.00016 0.00016 1.87710 A18 1.88379 -0.00031 0.00000 -0.00049 -0.00049 1.88331 A19 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A20 1.93279 -0.00014 0.00000 0.00025 0.00025 1.93304 A21 1.96353 0.00029 0.00000 -0.00008 -0.00008 1.96344 A22 1.88224 0.00002 0.00000 -0.00010 -0.00010 1.88214 A23 1.91406 -0.00004 0.00000 -0.00071 -0.00071 1.91335 A24 1.84191 -0.00014 0.00000 0.00066 0.00066 1.84257 A25 1.90457 0.00005 0.00000 0.00023 0.00023 1.90480 A26 1.92985 -0.00001 0.00000 -0.00012 -0.00012 1.92973 A27 1.92526 -0.00002 0.00000 -0.00013 -0.00013 1.92513 A28 1.90029 -0.00001 0.00000 0.00014 0.00014 1.90042 A29 1.90303 -0.00002 0.00000 -0.00014 -0.00014 1.90289 A30 1.90049 0.00001 0.00000 0.00003 0.00003 1.90051 A31 1.95520 0.00003 0.00000 0.00005 0.00005 1.95524 A32 1.91056 -0.00001 0.00000 -0.00002 -0.00002 1.91054 A33 1.91844 -0.00001 0.00000 -0.00020 -0.00020 1.91823 A34 1.89633 0.00000 0.00000 0.00019 0.00019 1.89651 A35 1.88761 -0.00001 0.00000 -0.00008 -0.00008 1.88753 A36 1.89457 0.00000 0.00000 0.00007 0.00007 1.89465 A37 1.93707 0.00064 0.00000 0.00039 0.00039 1.93745 A38 1.82078 -0.00007 0.00000 -0.00043 -0.00043 1.82035 D1 -1.06386 0.00011 0.00000 0.00204 0.00204 -1.06182 D2 1.12908 0.00003 0.00000 0.00218 0.00218 1.13126 D3 -3.09046 -0.00011 0.00000 0.00205 0.00205 -3.08842 D4 1.02892 0.00010 0.00000 0.00186 0.00186 1.03077 D5 -3.06133 0.00002 0.00000 0.00200 0.00200 -3.05933 D6 -0.99768 -0.00012 0.00000 0.00186 0.00186 -0.99582 D7 3.12838 0.00010 0.00000 0.00198 0.00198 3.13036 D8 -0.96187 0.00002 0.00000 0.00212 0.00212 -0.95974 D9 1.10178 -0.00012 0.00000 0.00198 0.00198 1.10376 D10 1.15229 -0.00007 0.00000 -0.00196 -0.00196 1.15033 D11 -0.86863 0.00007 0.00000 -0.00174 -0.00174 -0.87037 D12 -3.01383 -0.00006 0.00000 -0.00118 -0.00118 -3.01501 D13 -1.01885 -0.00002 0.00000 -0.00181 -0.00181 -1.02065 D14 -3.03977 0.00012 0.00000 -0.00158 -0.00158 -3.04135 D15 1.09821 -0.00001 0.00000 -0.00102 -0.00102 1.09719 D16 3.10002 -0.00011 0.00000 -0.00202 -0.00202 3.09800 D17 1.07910 0.00003 0.00000 -0.00179 -0.00179 1.07730 D18 -1.06611 -0.00010 0.00000 -0.00123 -0.00123 -1.06733 D19 3.09973 0.00003 0.00000 0.00095 0.00095 3.10069 D20 -1.07876 0.00004 0.00000 0.00121 0.00121 -1.07756 D21 1.00068 0.00003 0.00000 0.00116 0.00116 1.00184 D22 -1.02418 -0.00017 0.00000 0.00061 0.00061 -1.02357 D23 1.08051 -0.00016 0.00000 0.00086 0.00086 1.08137 D24 -3.12324 -0.00017 0.00000 0.00081 0.00081 -3.12242 D25 1.12698 0.00014 0.00000 0.00096 0.00096 1.12794 D26 -3.05152 0.00015 0.00000 0.00122 0.00122 -3.05030 D27 -0.97208 0.00015 0.00000 0.00117 0.00117 -0.97091 D28 -2.97135 0.00010 0.00000 -0.00227 -0.00227 -2.97362 D29 1.28183 0.00024 0.00000 -0.00186 -0.00186 1.27997 D30 -0.90594 0.00009 0.00000 -0.00238 -0.00238 -0.90832 D31 -1.01881 0.00005 0.00000 0.00264 0.00264 -1.01617 D32 -3.10163 0.00012 0.00000 0.00260 0.00260 -3.09903 D33 1.12505 0.00020 0.00000 0.00167 0.00167 1.12671 D34 1.09508 0.00003 0.00000 0.00332 0.00332 1.09840 D35 -0.98774 0.00010 0.00000 0.00328 0.00328 -0.98446 D36 -3.04425 0.00018 0.00000 0.00235 0.00235 -3.04190 D37 3.11408 -0.00010 0.00000 0.00332 0.00332 3.11740 D38 1.03126 -0.00004 0.00000 0.00328 0.00328 1.03454 D39 -1.02525 0.00005 0.00000 0.00234 0.00234 -1.02290 D40 1.06629 -0.00009 0.00000 0.00085 0.00085 1.06713 D41 -3.12720 -0.00008 0.00000 0.00109 0.00109 -3.12611 D42 -1.02398 -0.00009 0.00000 0.00096 0.00096 -1.02302 D43 -1.04269 -0.00002 0.00000 0.00076 0.00076 -1.04193 D44 1.04701 0.00000 0.00000 0.00100 0.00100 1.04801 D45 -3.13295 -0.00001 0.00000 0.00087 0.00087 -3.13208 D46 -3.08749 0.00009 0.00000 0.00129 0.00129 -3.08620 D47 -0.99780 0.00011 0.00000 0.00153 0.00153 -0.99626 D48 1.10543 0.00010 0.00000 0.00140 0.00140 1.10683 D49 -1.42006 0.00002 0.00000 0.00447 0.00447 -1.41559 Item Value Threshold Converged? Maximum Force 0.001045 0.000450 NO RMS Force 0.000211 0.000300 YES Maximum Displacement 0.006633 0.001800 NO RMS Displacement 0.001847 0.001200 NO Predicted change in Energy=-4.278801D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.123964 -1.174170 -0.755554 2 1 0 2.110191 -2.202833 -0.396919 3 1 0 1.908701 -1.176145 -1.823525 4 1 0 3.121621 -0.765024 -0.602012 5 6 0 1.091903 -0.349144 -0.001501 6 6 0 -0.307976 -0.929181 -0.241536 7 1 0 -0.330738 -1.919588 0.220311 8 1 0 -0.446657 -1.065098 -1.316779 9 6 0 -1.509811 -0.142308 0.292854 10 1 0 -1.423358 -0.003868 1.378092 11 6 0 -2.815000 -0.893033 0.018477 12 1 0 -2.787404 -1.856011 0.528625 13 1 0 -3.667252 -0.324538 0.385091 14 1 0 -2.936789 -1.061028 -1.051049 15 6 0 1.451077 -0.246141 1.473876 16 1 0 0.747153 0.373922 2.022370 17 1 0 1.457153 -1.242248 1.916684 18 1 0 2.443720 0.188391 1.584458 19 8 0 1.194804 0.944129 -0.647115 20 8 0 0.479924 1.898578 0.042435 21 1 0 -0.528577 1.756638 -0.279640 22 8 0 -1.653605 1.095183 -0.326070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089475 0.000000 3 H 1.089452 1.769150 0.000000 4 H 1.089172 1.769844 1.769828 0.000000 5 C 1.521319 2.151610 2.161218 2.157156 0.000000 6 C 2.497712 2.737492 2.734472 3.452394 1.534184 7 H 2.744726 2.533641 3.121709 3.732026 2.130587 8 H 2.633431 2.945854 2.411811 3.651512 2.147024 9 C 3.920232 4.222081 4.151398 4.758017 2.626470 10 H 4.301807 4.524609 4.767306 5.015676 2.889470 11 C 5.007148 5.113281 5.078039 5.970332 3.944630 12 H 5.122066 4.996335 5.296059 6.114342 4.195320 13 H 5.963315 6.125225 6.057596 6.874387 4.774895 14 H 5.070635 5.215709 4.908029 6.082235 4.223588 15 C 2.506865 2.786207 3.456470 2.714640 1.521957 16 H 3.465408 3.788205 4.306136 3.717886 2.176633 17 H 2.755018 2.588811 3.767948 3.056473 2.147201 18 H 2.726622 3.123307 3.709792 2.479758 2.152119 19 O 2.315661 3.286929 2.527677 2.576017 1.449125 20 O 3.575113 4.435355 3.870030 3.806396 2.329958 21 H 3.981469 4.759649 4.114015 4.448219 2.671636 22 O 4.427690 5.004807 4.482335 5.132183 3.119173 6 7 8 9 10 6 C 0.000000 7 H 1.093035 0.000000 8 H 1.092636 1.762452 0.000000 9 C 1.532694 2.134057 2.138401 0.000000 10 H 2.173357 2.490835 3.056548 1.097443 0.000000 11 C 2.520731 2.695573 2.724255 1.530486 2.139120 12 H 2.756760 2.476754 3.083855 2.150491 2.452071 13 H 3.470301 3.701846 3.717126 2.167087 2.474659 14 H 2.753789 3.024067 2.504274 2.164806 3.051030 15 C 2.550186 2.747128 3.472728 3.189428 2.886217 16 H 2.817205 3.109574 3.826993 2.889914 2.295417 17 H 2.805638 2.555978 3.756482 3.556623 3.181354 18 H 3.486410 3.741937 4.282837 4.172291 3.877351 19 O 2.435597 3.358658 2.679521 3.062488 3.443100 20 O 2.949178 3.907327 3.389600 2.861289 3.004291 21 H 2.695133 3.715337 3.007417 2.212819 2.578389 22 O 2.432265 3.337267 2.665528 1.391089 2.040857 11 12 13 14 15 11 C 0.000000 12 H 1.090110 0.000000 13 H 1.088083 1.772045 0.000000 14 H 1.089468 1.774735 1.771578 0.000000 15 C 4.553687 4.631404 5.233439 5.127636 0.000000 16 H 4.278983 4.438127 4.759779 5.007635 1.086661 17 H 4.687903 4.507735 5.426554 5.305375 1.090112 18 H 5.592487 5.714808 6.248645 6.120198 1.089215 19 O 4.460572 5.008107 5.129771 4.610193 2.445613 20 O 4.318587 5.000876 4.717916 4.650688 2.755355 21 H 3.512457 4.336684 3.824192 3.786000 3.317374 22 O 2.328208 3.274989 2.564397 2.611781 3.831188 16 17 18 19 20 16 H 0.000000 17 H 1.768410 0.000000 18 H 1.761968 1.769299 0.000000 19 O 2.766167 3.379665 2.666618 0.000000 20 O 2.513191 3.785839 3.026395 1.377500 0.000000 21 H 2.972985 4.214295 3.843021 1.940425 1.068154 22 O 3.434971 4.491141 4.610907 2.870421 2.309369 21 22 21 H 0.000000 22 O 1.305897 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 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 6 0 2.125733 -1.163337 -0.759309 2 1 0 2.113059 -2.194441 -0.407714 3 1 0 1.911479 -1.158324 -1.827474 4 1 0 3.122674 -0.753863 -0.602031 5 6 0 1.091813 -0.344910 -0.000627 6 6 0 -0.307028 -0.925240 -0.245944 7 1 0 -0.328843 -1.918805 0.209114 8 1 0 -0.444507 -1.054009 -1.322221 9 6 0 -1.510463 -0.143701 0.292659 10 1 0 -1.425225 -0.012549 1.378898 11 6 0 -2.814344 -0.894348 0.011927 12 1 0 -2.785885 -1.860746 0.515519 13 1 0 -3.667733 -0.329553 0.381600 14 1 0 -2.934892 -1.055211 -1.058835 15 6 0 1.449454 -0.251478 1.475759 16 1 0 0.744150 0.363850 2.027801 17 1 0 1.456504 -1.250573 1.911767 18 1 0 2.441386 0.183669 1.590246 19 8 0 1.193517 0.952880 -0.637305 20 8 0 0.476657 1.901608 0.058060 21 1 0 -0.531341 1.760468 -0.265934 22 8 0 -1.655401 1.097783 -0.317945 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3695206 1.2343349 1.0152746 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 519.2547450566 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 519.2400109499 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.77D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "24-mha-16ooh-ts07-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000284 0.000022 0.000046 Ang= -0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7580 S= 0.5040 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) = -462.005979030 A.U. after 18 cycles NFock= 18 Conv=0.64D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7581 S= 0.5040 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7581, 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 6 0.000003188 0.000015618 -0.000004567 2 1 0.000001248 -0.000004005 0.000002197 3 1 -0.000000290 -0.000002065 -0.000005414 4 1 0.000004306 0.000001191 -0.000001035 5 6 -0.000023911 -0.000003667 0.000006017 6 6 0.000005011 0.000019959 -0.000010637 7 1 0.000003133 -0.000002653 0.000005530 8 1 -0.000003071 -0.000006371 -0.000003410 9 6 0.000001488 0.000009387 0.000001157 10 1 -0.000001871 -0.000004275 0.000005232 11 6 0.000004022 0.000001429 -0.000009030 12 1 -0.000000815 -0.000004770 0.000003307 13 1 -0.000003551 0.000002787 0.000001937 14 1 -0.000002896 0.000000694 -0.000005447 15 6 0.000000540 0.000013940 -0.000005410 16 1 -0.000002087 0.000005684 0.000001541 17 1 -0.000001588 -0.000004615 0.000003254 18 1 0.000005407 -0.000000695 0.000001481 19 8 -0.000060560 0.000057596 0.000059643 20 8 0.000043188 -0.000096604 -0.000059003 21 1 -0.000006918 -0.000003181 0.000001962 22 8 0.000036026 0.000004615 0.000010695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096604 RMS 0.000020963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000116457 RMS 0.000019934 Search for a saddle point. Step number 3 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.53387 0.00129 0.00186 0.00261 0.00386 Eigenvalues --- 0.00800 0.02673 0.03398 0.03572 0.03954 Eigenvalues --- 0.04226 0.04364 0.04435 0.04461 0.04498 Eigenvalues --- 0.04512 0.04599 0.05686 0.06974 0.07472 Eigenvalues --- 0.07723 0.08285 0.08732 0.10721 0.11935 Eigenvalues --- 0.12015 0.12383 0.13398 0.13555 0.14181 Eigenvalues --- 0.14423 0.14691 0.15315 0.16765 0.18130 Eigenvalues --- 0.18972 0.20958 0.21703 0.22770 0.25311 Eigenvalues --- 0.26426 0.27197 0.27607 0.29909 0.31170 Eigenvalues --- 0.32240 0.32664 0.32959 0.32983 0.33158 Eigenvalues --- 0.33185 0.33266 0.33407 0.33751 0.33796 Eigenvalues --- 0.34099 0.34505 0.36570 0.60988 0.90591 Eigenvectors required to have negative eigenvalues: R21 A15 D49 A37 R20 1 -0.74352 0.23934 -0.23366 0.21939 0.20377 A11 R13 A17 D18 A21 1 0.18175 -0.14427 -0.10891 -0.09774 0.09617 RFO step: Lambda0=2.484160327D-08 Lambda=-1.27397521D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00060545 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05881 0.00000 0.00000 0.00002 0.00002 2.05883 R2 2.05877 0.00001 0.00000 0.00001 0.00001 2.05878 R3 2.05824 0.00000 0.00000 0.00001 0.00001 2.05825 R4 2.87488 0.00000 0.00000 0.00001 0.00001 2.87489 R5 2.89919 -0.00004 0.00000 -0.00005 -0.00005 2.89914 R6 2.87608 0.00000 0.00000 0.00001 0.00001 2.87609 R7 2.73845 -0.00004 0.00000 -0.00004 -0.00004 2.73841 R8 2.06554 0.00000 0.00000 0.00002 0.00002 2.06556 R9 2.06478 0.00000 0.00000 0.00001 0.00001 2.06479 R10 2.89637 -0.00002 0.00000 0.00001 0.00001 2.89639 R11 2.07387 0.00000 0.00000 0.00002 0.00002 2.07388 R12 2.89220 0.00000 0.00000 0.00005 0.00005 2.89225 R13 2.62878 0.00000 0.00000 -0.00007 -0.00007 2.62871 R14 2.06001 0.00001 0.00000 0.00002 0.00002 2.06003 R15 2.05618 0.00000 0.00000 0.00001 0.00001 2.05619 R16 2.05880 0.00001 0.00000 0.00001 0.00001 2.05880 R17 2.05349 0.00001 0.00000 0.00001 0.00001 2.05350 R18 2.06001 0.00001 0.00000 0.00002 0.00002 2.06003 R19 2.05832 0.00000 0.00000 0.00001 0.00001 2.05833 R20 2.60310 -0.00012 0.00000 -0.00025 -0.00025 2.60284 R21 2.01852 0.00001 0.00000 -0.00023 -0.00023 2.01829 A1 1.89492 0.00000 0.00000 -0.00001 -0.00001 1.89492 A2 1.89637 0.00000 0.00000 -0.00001 -0.00001 1.89636 A3 1.91803 0.00000 0.00000 0.00003 0.00003 1.91806 A4 1.89638 0.00000 0.00000 -0.00001 -0.00001 1.89637 A5 1.93138 0.00000 0.00000 0.00003 0.00003 1.93142 A6 1.92603 0.00000 0.00000 -0.00004 -0.00004 1.92599 A7 1.91392 0.00002 0.00000 0.00005 0.00005 1.91397 A8 1.93595 -0.00001 0.00000 0.00003 0.00003 1.93598 A9 1.78747 0.00001 0.00000 -0.00005 -0.00005 1.78743 A10 1.97424 0.00001 0.00000 0.00004 0.00004 1.97429 A11 1.90975 -0.00004 0.00000 -0.00005 -0.00005 1.90970 A12 1.93342 0.00001 0.00000 -0.00004 -0.00004 1.93338 A13 1.87074 0.00004 0.00000 -0.00004 -0.00004 1.87070 A14 1.89316 0.00002 0.00000 0.00005 0.00005 1.89321 A15 2.05651 -0.00009 0.00000 0.00004 0.00004 2.05654 A16 1.87597 -0.00001 0.00000 -0.00002 -0.00002 1.87594 A17 1.87710 0.00002 0.00000 -0.00012 -0.00012 1.87698 A18 1.88331 0.00003 0.00000 0.00009 0.00009 1.88339 A19 1.92599 0.00000 0.00000 -0.00003 -0.00003 1.92597 A20 1.93304 0.00001 0.00000 -0.00007 -0.00007 1.93297 A21 1.96344 -0.00003 0.00000 0.00010 0.00010 1.96354 A22 1.88214 0.00000 0.00000 0.00000 0.00000 1.88214 A23 1.91335 0.00000 0.00000 0.00009 0.00009 1.91344 A24 1.84257 0.00002 0.00000 -0.00010 -0.00010 1.84247 A25 1.90480 0.00000 0.00000 0.00000 0.00000 1.90479 A26 1.92973 0.00000 0.00000 -0.00001 -0.00001 1.92972 A27 1.92513 0.00000 0.00000 -0.00001 -0.00001 1.92512 A28 1.90042 0.00000 0.00000 -0.00001 -0.00001 1.90042 A29 1.90289 0.00000 0.00000 0.00002 0.00002 1.90291 A30 1.90051 0.00000 0.00000 0.00000 0.00000 1.90051 A31 1.95524 0.00000 0.00000 -0.00003 -0.00003 1.95521 A32 1.91054 0.00000 0.00000 0.00002 0.00002 1.91056 A33 1.91823 0.00000 0.00000 0.00002 0.00002 1.91825 A34 1.89651 0.00000 0.00000 0.00000 0.00000 1.89651 A35 1.88753 0.00000 0.00000 0.00001 0.00001 1.88754 A36 1.89465 0.00000 0.00000 -0.00001 -0.00001 1.89463 A37 1.93745 -0.00006 0.00000 0.00000 0.00000 1.93745 A38 1.82035 0.00000 0.00000 0.00002 0.00002 1.82037 D1 -1.06182 -0.00002 0.00000 -0.00069 -0.00069 -1.06251 D2 1.13126 0.00000 0.00000 -0.00057 -0.00057 1.13069 D3 -3.08842 0.00001 0.00000 -0.00063 -0.00063 -3.08904 D4 1.03077 -0.00002 0.00000 -0.00066 -0.00066 1.03011 D5 -3.05933 0.00000 0.00000 -0.00054 -0.00054 -3.05987 D6 -0.99582 0.00001 0.00000 -0.00060 -0.00060 -0.99642 D7 3.13036 -0.00002 0.00000 -0.00067 -0.00067 3.12969 D8 -0.95974 0.00000 0.00000 -0.00055 -0.00055 -0.96029 D9 1.10376 0.00001 0.00000 -0.00061 -0.00061 1.10316 D10 1.15033 0.00001 0.00000 0.00007 0.00007 1.15039 D11 -0.87037 -0.00001 0.00000 0.00009 0.00009 -0.87028 D12 -3.01501 0.00001 0.00000 -0.00010 -0.00010 -3.01511 D13 -1.02065 0.00000 0.00000 -0.00005 -0.00005 -1.02070 D14 -3.04135 -0.00002 0.00000 -0.00003 -0.00003 -3.04138 D15 1.09719 0.00000 0.00000 -0.00021 -0.00021 1.09698 D16 3.09800 0.00001 0.00000 0.00001 0.00001 3.09801 D17 1.07730 -0.00001 0.00000 0.00003 0.00003 1.07733 D18 -1.06733 0.00001 0.00000 -0.00015 -0.00015 -1.06749 D19 3.10069 -0.00001 0.00000 -0.00074 -0.00074 3.09994 D20 -1.07756 -0.00001 0.00000 -0.00075 -0.00075 -1.07831 D21 1.00184 -0.00001 0.00000 -0.00074 -0.00074 1.00109 D22 -1.02357 0.00002 0.00000 -0.00062 -0.00062 -1.02419 D23 1.08137 0.00002 0.00000 -0.00062 -0.00062 1.08074 D24 -3.12242 0.00002 0.00000 -0.00062 -0.00062 -3.12304 D25 1.12794 -0.00002 0.00000 -0.00068 -0.00068 1.12726 D26 -3.05030 -0.00002 0.00000 -0.00069 -0.00069 -3.05099 D27 -0.97091 -0.00002 0.00000 -0.00068 -0.00068 -0.97159 D28 -2.97362 -0.00001 0.00000 0.00043 0.00043 -2.97318 D29 1.27997 -0.00002 0.00000 0.00042 0.00042 1.28039 D30 -0.90832 -0.00002 0.00000 0.00043 0.00043 -0.90789 D31 -1.01617 -0.00001 0.00000 -0.00080 -0.00080 -1.01697 D32 -3.09903 -0.00002 0.00000 -0.00074 -0.00074 -3.09977 D33 1.12671 -0.00003 0.00000 -0.00063 -0.00063 1.12608 D34 1.09840 -0.00001 0.00000 -0.00092 -0.00092 1.09748 D35 -0.98446 -0.00001 0.00000 -0.00086 -0.00086 -0.98532 D36 -3.04190 -0.00003 0.00000 -0.00076 -0.00076 -3.04266 D37 3.11740 0.00001 0.00000 -0.00096 -0.00096 3.11643 D38 1.03454 0.00000 0.00000 -0.00090 -0.00090 1.03363 D39 -1.02290 -0.00001 0.00000 -0.00080 -0.00080 -1.02370 D40 1.06713 0.00001 0.00000 -0.00041 -0.00041 1.06673 D41 -3.12611 0.00001 0.00000 -0.00042 -0.00042 -3.12653 D42 -1.02302 0.00001 0.00000 -0.00043 -0.00043 -1.02345 D43 -1.04193 0.00000 0.00000 -0.00033 -0.00033 -1.04226 D44 1.04801 0.00000 0.00000 -0.00035 -0.00035 1.04766 D45 -3.13208 0.00000 0.00000 -0.00035 -0.00035 -3.13244 D46 -3.08620 -0.00001 0.00000 -0.00038 -0.00038 -3.08658 D47 -0.99626 -0.00001 0.00000 -0.00040 -0.00040 -0.99666 D48 1.10683 -0.00001 0.00000 -0.00040 -0.00040 1.10643 D49 -1.41559 0.00001 0.00000 -0.00012 -0.00012 -1.41571 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.002438 0.001800 NO RMS Displacement 0.000605 0.001200 YES Predicted change in Energy=-5.127796D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.123918 -1.174223 -0.755563 2 1 0 2.110766 -2.202698 -0.396341 3 1 0 1.908218 -1.176904 -1.823453 4 1 0 3.121462 -0.764544 -0.602672 5 6 0 1.091847 -0.349196 -0.001516 6 6 0 -0.308013 -0.929310 -0.241321 7 1 0 -0.330659 -1.919639 0.220726 8 1 0 -0.446826 -1.065464 -1.316520 9 6 0 -1.509854 -0.142524 0.293207 10 1 0 -1.423651 -0.004761 1.378561 11 6 0 -2.815072 -0.892967 0.018047 12 1 0 -2.787547 -1.856414 0.527335 13 1 0 -3.667333 -0.324771 0.385122 14 1 0 -2.936788 -1.059973 -1.051647 15 6 0 1.451182 -0.245829 1.473800 16 1 0 0.747630 0.374858 2.022073 17 1 0 1.456715 -1.241768 1.917013 18 1 0 2.444086 0.188180 1.584168 19 8 0 1.194574 0.943947 -0.647377 20 8 0 0.480208 1.898490 0.042306 21 1 0 -0.528340 1.756722 -0.279302 22 8 0 -1.653478 1.095268 -0.325071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089484 0.000000 3 H 1.089459 1.769160 0.000000 4 H 1.089176 1.769849 1.769833 0.000000 5 C 1.521324 2.151640 2.161253 2.157137 0.000000 6 C 2.497743 2.737890 2.734250 3.452393 1.534160 7 H 2.744765 2.534058 3.121360 3.732207 2.130542 8 H 2.633482 2.946406 2.411562 3.651412 2.147042 9 C 3.920283 4.222403 4.151314 4.758003 2.626485 10 H 4.302020 4.524744 4.767406 5.016035 2.889806 11 C 5.007115 5.113805 5.077520 5.970278 3.944627 12 H 5.121885 4.996656 5.295106 6.114367 4.195365 13 H 5.963331 6.125661 6.057284 6.874363 4.774921 14 H 5.070648 5.216614 4.907488 6.082043 4.223492 15 C 2.506900 2.786003 3.456538 2.714891 1.521960 16 H 3.465412 3.788227 4.306158 3.717876 2.176615 17 H 2.755428 2.588972 3.768175 3.057439 2.147223 18 H 2.726352 3.122470 3.709783 2.479676 2.152143 19 O 2.315605 3.286914 2.527935 2.575624 1.449105 20 O 3.574905 4.435186 3.870183 3.805781 2.329831 21 H 3.981424 4.759789 4.114289 4.447741 2.671527 22 O 4.427712 5.005117 4.482588 5.131863 3.118970 6 7 8 9 10 6 C 0.000000 7 H 1.093047 0.000000 8 H 1.092639 1.762451 0.000000 9 C 1.532701 2.133985 2.138474 0.000000 10 H 2.173351 2.490376 3.056590 1.097453 0.000000 11 C 2.520702 2.695820 2.723860 1.530513 2.139150 12 H 2.756527 2.476753 3.082917 2.150519 2.452227 13 H 3.470292 3.701894 3.716971 2.167112 2.474557 14 H 2.753936 3.024875 2.504017 2.164830 3.051060 15 C 2.550206 2.747143 3.472768 3.189389 2.886494 16 H 2.817479 3.110028 3.827199 2.890137 2.296231 17 H 2.805406 2.555701 3.756366 3.556067 3.180665 18 H 3.486437 3.741803 4.282872 4.172480 3.878001 19 O 2.435517 3.358581 2.679492 3.062524 3.443773 20 O 2.949269 3.907359 3.389812 2.861649 3.005432 21 H 2.695321 3.715473 3.007856 2.213204 2.579324 22 O 2.432325 3.337276 2.666035 1.391052 2.040893 11 12 13 14 15 11 C 0.000000 12 H 1.090120 0.000000 13 H 1.088090 1.772054 0.000000 14 H 1.089473 1.774760 1.771588 0.000000 15 C 4.554001 4.632128 5.233607 5.127865 0.000000 16 H 4.279760 4.439627 4.760355 5.008136 1.086665 17 H 4.687846 4.508077 5.426181 5.305551 1.090121 18 H 5.592885 5.715527 6.249022 6.120394 1.089222 19 O 4.460303 5.007920 5.129701 4.609478 2.445568 20 O 4.318760 5.001278 4.718315 4.650279 2.755008 21 H 3.512607 4.336984 3.824571 3.785619 3.316938 22 O 2.328112 3.274925 2.564467 2.611487 3.830586 16 17 18 19 20 16 H 0.000000 17 H 1.768422 0.000000 18 H 1.761980 1.769304 0.000000 19 O 2.765788 3.379669 2.666882 0.000000 20 O 2.512459 3.785408 3.026437 1.377365 0.000000 21 H 2.972200 4.213690 3.842937 1.940236 1.068035 22 O 3.434151 4.490209 4.610644 2.870223 2.309274 21 22 21 H 0.000000 22 O 1.305968 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 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 6 0 2.125648 -1.163687 -0.758981 2 1 0 2.113519 -2.194514 -0.406527 3 1 0 1.911004 -1.159648 -1.827079 4 1 0 3.122491 -0.753692 -0.602413 5 6 0 1.091730 -0.345001 -0.000565 6 6 0 -0.307115 -0.925393 -0.245562 7 1 0 -0.328891 -1.918763 0.209954 8 1 0 -0.444685 -1.054674 -1.321770 9 6 0 -1.510534 -0.143734 0.292920 10 1 0 -1.425586 -0.012981 1.379239 11 6 0 -2.814475 -0.894092 0.011543 12 1 0 -2.786163 -1.860823 0.514527 13 1 0 -3.667857 -0.329453 0.381491 14 1 0 -2.934913 -1.054237 -1.059344 15 6 0 1.449472 -0.250839 1.475755 16 1 0 0.744549 0.365298 2.027388 17 1 0 1.455901 -1.249657 1.912429 18 1 0 2.441685 0.183758 1.589956 19 8 0 1.193363 0.952488 -0.637825 20 8 0 0.477040 1.901532 0.057395 21 1 0 -0.530999 1.760534 -0.266140 22 8 0 -1.655205 1.097897 -0.317366 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3696453 1.2343552 1.0152898 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 519.2615166567 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 519.2467826583 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.77D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "24-mha-16ooh-ts07-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000122 -0.000006 0.000036 Ang= 0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7581 S= 0.5040 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) = -462.005979075 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7581 S= 0.5040 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7581, 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 6 -0.000000186 0.000000646 0.000000265 2 1 -0.000000714 -0.000000536 -0.000000425 3 1 0.000000420 0.000000517 -0.000000415 4 1 0.000000562 -0.000000578 0.000000689 5 6 -0.000002608 0.000001251 -0.000000172 6 6 0.000000224 0.000001340 0.000000155 7 1 -0.000000205 -0.000000653 -0.000001101 8 1 0.000000278 0.000001865 -0.000000831 9 6 -0.000000003 0.000001258 -0.000000345 10 1 0.000002091 0.000000568 0.000001036 11 6 0.000001819 -0.000000034 0.000000950 12 1 -0.000000631 -0.000000132 0.000000469 13 1 -0.000000279 0.000000767 -0.000000404 14 1 0.000000077 -0.000000069 -0.000000510 15 6 0.000000438 0.000001196 -0.000000739 16 1 -0.000001596 -0.000000355 0.000000441 17 1 0.000000061 -0.000000547 0.000000058 18 1 0.000000196 0.000000111 0.000000175 19 8 -0.000005611 0.000004748 0.000006917 20 8 0.000009114 -0.000009474 -0.000006117 21 1 -0.000006968 -0.000002936 0.000001492 22 8 0.000003522 0.000001048 -0.000001588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009474 RMS 0.000002540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016429 RMS 0.000003405 Search for a saddle point. Step number 4 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.53373 0.00152 0.00198 0.00254 0.00408 Eigenvalues --- 0.00810 0.02665 0.03396 0.03575 0.03957 Eigenvalues --- 0.04226 0.04365 0.04435 0.04461 0.04499 Eigenvalues --- 0.04512 0.04599 0.05692 0.06974 0.07474 Eigenvalues --- 0.07726 0.08286 0.08729 0.10723 0.11935 Eigenvalues --- 0.12015 0.12383 0.13398 0.13556 0.14181 Eigenvalues --- 0.14423 0.14692 0.15315 0.16766 0.18131 Eigenvalues --- 0.18971 0.20958 0.21710 0.22771 0.25312 Eigenvalues --- 0.26428 0.27197 0.27607 0.29910 0.31177 Eigenvalues --- 0.32240 0.32664 0.32959 0.32982 0.33158 Eigenvalues --- 0.33185 0.33266 0.33407 0.33750 0.33796 Eigenvalues --- 0.34096 0.34506 0.36580 0.60989 0.90604 Eigenvectors required to have negative eigenvalues: R21 A15 D49 A37 R20 1 -0.74357 0.23896 -0.23494 0.21928 0.20387 A11 R13 A17 D18 A21 1 0.18190 -0.14422 -0.10853 -0.09672 0.09582 RFO step: Lambda0=1.240081260D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015955 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R2 2.05878 0.00000 0.00000 0.00000 0.00000 2.05878 R3 2.05825 0.00000 0.00000 0.00000 0.00000 2.05825 R4 2.87489 0.00000 0.00000 0.00000 0.00000 2.87489 R5 2.89914 -0.00001 0.00000 -0.00001 -0.00001 2.89913 R6 2.87609 0.00000 0.00000 0.00000 0.00000 2.87609 R7 2.73841 -0.00001 0.00000 -0.00001 -0.00001 2.73840 R8 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R9 2.06479 0.00000 0.00000 0.00000 0.00000 2.06479 R10 2.89639 0.00000 0.00000 -0.00001 -0.00001 2.89638 R11 2.07388 0.00000 0.00000 0.00000 0.00000 2.07389 R12 2.89225 0.00000 0.00000 0.00000 0.00000 2.89225 R13 2.62871 0.00000 0.00000 -0.00001 -0.00001 2.62870 R14 2.06003 0.00000 0.00000 0.00000 0.00000 2.06003 R15 2.05619 0.00000 0.00000 0.00000 0.00000 2.05619 R16 2.05880 0.00000 0.00000 0.00000 0.00000 2.05881 R17 2.05350 0.00000 0.00000 0.00000 0.00000 2.05350 R18 2.06003 0.00000 0.00000 0.00000 0.00000 2.06003 R19 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R20 2.60284 -0.00001 0.00000 -0.00003 -0.00003 2.60281 R21 2.01829 0.00001 0.00000 -0.00006 -0.00006 2.01824 A1 1.89492 0.00000 0.00000 0.00000 0.00000 1.89491 A2 1.89636 0.00000 0.00000 0.00000 0.00000 1.89636 A3 1.91806 0.00000 0.00000 0.00000 0.00000 1.91806 A4 1.89637 0.00000 0.00000 0.00000 0.00000 1.89637 A5 1.93142 0.00000 0.00000 -0.00001 -0.00001 1.93141 A6 1.92599 0.00000 0.00000 0.00001 0.00001 1.92600 A7 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A8 1.93598 0.00000 0.00000 0.00000 0.00000 1.93599 A9 1.78743 0.00000 0.00000 0.00000 0.00000 1.78742 A10 1.97429 0.00000 0.00000 0.00001 0.00001 1.97430 A11 1.90970 -0.00001 0.00000 -0.00002 -0.00002 1.90968 A12 1.93338 0.00000 0.00000 -0.00001 -0.00001 1.93338 A13 1.87070 0.00000 0.00000 0.00003 0.00003 1.87072 A14 1.89321 0.00000 0.00000 -0.00002 -0.00002 1.89319 A15 2.05654 -0.00002 0.00000 -0.00003 -0.00003 2.05651 A16 1.87594 0.00000 0.00000 0.00001 0.00001 1.87595 A17 1.87698 0.00001 0.00000 0.00003 0.00003 1.87702 A18 1.88339 0.00000 0.00000 -0.00001 -0.00001 1.88338 A19 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A20 1.93297 0.00000 0.00000 0.00002 0.00002 1.93299 A21 1.96354 0.00000 0.00000 -0.00003 -0.00003 1.96351 A22 1.88214 0.00000 0.00000 0.00000 0.00000 1.88214 A23 1.91344 0.00000 0.00000 -0.00001 -0.00001 1.91343 A24 1.84247 0.00000 0.00000 0.00002 0.00002 1.84248 A25 1.90479 0.00000 0.00000 0.00000 0.00000 1.90479 A26 1.92972 0.00000 0.00000 0.00000 0.00000 1.92972 A27 1.92512 0.00000 0.00000 0.00001 0.00001 1.92513 A28 1.90042 0.00000 0.00000 0.00000 0.00000 1.90041 A29 1.90291 0.00000 0.00000 0.00000 0.00000 1.90292 A30 1.90051 0.00000 0.00000 0.00000 0.00000 1.90051 A31 1.95521 0.00000 0.00000 0.00001 0.00001 1.95522 A32 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A33 1.91825 0.00000 0.00000 -0.00001 -0.00001 1.91825 A34 1.89651 0.00000 0.00000 0.00000 0.00000 1.89651 A35 1.88754 0.00000 0.00000 0.00000 0.00000 1.88754 A36 1.89463 0.00000 0.00000 0.00000 0.00000 1.89464 A37 1.93745 -0.00001 0.00000 0.00000 0.00000 1.93745 A38 1.82037 0.00000 0.00000 0.00003 0.00003 1.82040 D1 -1.06251 0.00000 0.00000 0.00027 0.00027 -1.06224 D2 1.13069 0.00000 0.00000 0.00029 0.00029 1.13098 D3 -3.08904 0.00000 0.00000 0.00029 0.00029 -3.08876 D4 1.03011 0.00000 0.00000 0.00026 0.00026 1.03037 D5 -3.05987 0.00000 0.00000 0.00028 0.00028 -3.05959 D6 -0.99642 0.00000 0.00000 0.00028 0.00028 -0.99614 D7 3.12969 0.00000 0.00000 0.00026 0.00026 3.12994 D8 -0.96029 0.00000 0.00000 0.00028 0.00028 -0.96002 D9 1.10316 0.00000 0.00000 0.00027 0.00027 1.10343 D10 1.15039 0.00000 0.00000 -0.00016 -0.00016 1.15023 D11 -0.87028 0.00000 0.00000 -0.00018 -0.00018 -0.87046 D12 -3.01511 0.00000 0.00000 -0.00012 -0.00012 -3.01523 D13 -1.02070 0.00000 0.00000 -0.00018 -0.00018 -1.02088 D14 -3.04138 0.00000 0.00000 -0.00019 -0.00019 -3.04157 D15 1.09698 0.00000 0.00000 -0.00014 -0.00014 1.09684 D16 3.09801 0.00000 0.00000 -0.00017 -0.00017 3.09784 D17 1.07733 0.00000 0.00000 -0.00019 -0.00019 1.07715 D18 -1.06749 0.00000 0.00000 -0.00013 -0.00013 -1.06762 D19 3.09994 0.00000 0.00000 0.00011 0.00011 3.10006 D20 -1.07831 0.00000 0.00000 0.00011 0.00011 -1.07819 D21 1.00109 0.00000 0.00000 0.00011 0.00011 1.00121 D22 -1.02419 0.00000 0.00000 0.00013 0.00013 -1.02406 D23 1.08074 0.00000 0.00000 0.00013 0.00013 1.08088 D24 -3.12304 0.00000 0.00000 0.00013 0.00013 -3.12291 D25 1.12726 0.00000 0.00000 0.00012 0.00012 1.12738 D26 -3.05099 0.00000 0.00000 0.00012 0.00012 -3.05087 D27 -0.97159 0.00000 0.00000 0.00012 0.00012 -0.97147 D28 -2.97318 0.00000 0.00000 0.00001 0.00001 -2.97318 D29 1.28039 0.00000 0.00000 0.00001 0.00001 1.28040 D30 -0.90789 0.00000 0.00000 0.00001 0.00001 -0.90789 D31 -1.01697 0.00000 0.00000 0.00018 0.00018 -1.01679 D32 -3.09977 0.00000 0.00000 0.00016 0.00016 -3.09961 D33 1.12608 0.00000 0.00000 0.00015 0.00015 1.12623 D34 1.09748 0.00000 0.00000 0.00022 0.00022 1.09769 D35 -0.98532 0.00000 0.00000 0.00020 0.00020 -0.98512 D36 -3.04266 0.00000 0.00000 0.00019 0.00019 -3.04247 D37 3.11643 0.00000 0.00000 0.00024 0.00024 3.11667 D38 1.03363 0.00000 0.00000 0.00022 0.00022 1.03385 D39 -1.02370 0.00000 0.00000 0.00021 0.00021 -1.02349 D40 1.06673 0.00000 0.00000 0.00023 0.00023 1.06696 D41 -3.12653 0.00000 0.00000 0.00022 0.00022 -3.12631 D42 -1.02345 0.00000 0.00000 0.00022 0.00022 -1.02323 D43 -1.04226 0.00000 0.00000 0.00021 0.00021 -1.04205 D44 1.04766 0.00000 0.00000 0.00021 0.00021 1.04787 D45 -3.13244 0.00000 0.00000 0.00021 0.00021 -3.13223 D46 -3.08658 0.00000 0.00000 0.00021 0.00021 -3.08637 D47 -0.99666 0.00000 0.00000 0.00021 0.00021 -0.99646 D48 1.10643 0.00000 0.00000 0.00020 0.00020 1.10663 D49 -1.41571 0.00001 0.00000 0.00004 0.00004 -1.41567 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000610 0.001800 YES RMS Displacement 0.000160 0.001200 YES Predicted change in Energy=-2.231662D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0895 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0895 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0892 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5213 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5342 -DE/DX = 0.0 ! ! R6 R(5,15) 1.522 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4491 -DE/DX = 0.0 ! ! R8 R(6,7) 1.093 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0926 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5327 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0975 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5305 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3911 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0901 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0881 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0895 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0867 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0901 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0892 -DE/DX = 0.0 ! ! R20 R(19,20) 1.3774 -DE/DX = 0.0 ! ! R21 R(20,21) 1.068 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.5708 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6536 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.8967 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.654 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.6622 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.351 -DE/DX = 0.0 ! ! A7 A(1,5,6) 109.6624 -DE/DX = 0.0 ! ! A8 A(1,5,15) 110.9236 -DE/DX = 0.0 ! ! A9 A(1,5,19) 102.412 -DE/DX = 0.0 ! ! A10 A(6,5,15) 113.1184 -DE/DX = 0.0 ! ! A11 A(6,5,19) 109.4177 -DE/DX = 0.0 ! ! A12 A(15,5,19) 110.7746 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.1832 -DE/DX = 0.0 ! ! A14 A(5,6,8) 108.4729 -DE/DX = 0.0 ! ! A15 A(5,6,9) 117.8313 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.4837 -DE/DX = 0.0 ! ! A17 A(7,6,9) 107.5433 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.9104 -DE/DX = 0.0 ! ! A19 A(6,9,10) 110.3498 -DE/DX = 0.0 ! ! A20 A(6,9,11) 110.7511 -DE/DX = 0.0 ! ! A21 A(6,9,22) 112.5028 -DE/DX = 0.0 ! ! A22 A(10,9,11) 107.8386 -DE/DX = 0.0 ! ! A23 A(10,9,22) 109.632 -DE/DX = 0.0 ! ! A24 A(11,9,22) 105.5656 -DE/DX = 0.0 ! ! A25 A(9,11,12) 109.1365 -DE/DX = 0.0 ! ! A26 A(9,11,13) 110.565 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.3012 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.8859 -DE/DX = 0.0 ! ! A29 A(12,11,14) 109.029 -DE/DX = 0.0 ! ! A30 A(13,11,14) 108.8913 -DE/DX = 0.0 ! ! A31 A(5,15,16) 112.0253 -DE/DX = 0.0 ! ! A32 A(5,15,17) 109.4669 -DE/DX = 0.0 ! ! A33 A(5,15,18) 109.9078 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.6622 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.148 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.5546 -DE/DX = 0.0 ! ! A37 A(5,19,20) 111.0078 -DE/DX = 0.0 ! ! A38 A(19,20,21) 104.2995 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -60.8774 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 64.7838 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) -176.9892 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 59.0212 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) -175.3176 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) -57.0906 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 179.318 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) -55.0208 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) 63.2062 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) 65.9127 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) -49.8636 -DE/DX = 0.0 ! ! D12 D(1,5,6,9) -172.7528 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -58.4819 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -174.2583 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 62.8525 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 177.503 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 61.7267 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -61.1625 -DE/DX = 0.0 ! ! D19 D(1,5,15,16) 177.6136 -DE/DX = 0.0 ! ! D20 D(1,5,15,17) -61.7824 -DE/DX = 0.0 ! ! D21 D(1,5,15,18) 57.3585 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) -58.6818 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 61.9221 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -178.937 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 64.5872 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) -174.8089 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -55.668 -DE/DX = 0.0 ! ! D28 D(1,5,19,20) -170.3509 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 73.3609 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -52.0184 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -58.268 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -177.6036 -DE/DX = 0.0 ! ! D33 D(5,6,9,22) 64.5198 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 62.8808 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) -56.4548 -DE/DX = 0.0 ! ! D36 D(7,6,9,22) -174.3314 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) 178.5585 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 59.2229 -DE/DX = 0.0 ! ! D39 D(8,6,9,22) -58.6537 -DE/DX = 0.0 ! ! D40 D(6,9,11,12) 61.119 -DE/DX = 0.0 ! ! D41 D(6,9,11,13) -179.1372 -DE/DX = 0.0 ! ! D42 D(6,9,11,14) -58.6393 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) -59.7172 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) 60.0266 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) -179.4755 -DE/DX = 0.0 ! ! D46 D(22,9,11,12) -176.8482 -DE/DX = 0.0 ! ! D47 D(22,9,11,13) -57.1045 -DE/DX = 0.0 ! ! D48 D(22,9,11,14) 63.3935 -DE/DX = 0.0 ! ! D49 D(5,19,20,21) -81.1143 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.123918 -1.174223 -0.755563 2 1 0 2.110766 -2.202698 -0.396341 3 1 0 1.908218 -1.176904 -1.823453 4 1 0 3.121462 -0.764544 -0.602672 5 6 0 1.091847 -0.349196 -0.001516 6 6 0 -0.308013 -0.929310 -0.241321 7 1 0 -0.330659 -1.919639 0.220726 8 1 0 -0.446826 -1.065464 -1.316520 9 6 0 -1.509854 -0.142524 0.293207 10 1 0 -1.423651 -0.004761 1.378561 11 6 0 -2.815072 -0.892967 0.018047 12 1 0 -2.787547 -1.856414 0.527335 13 1 0 -3.667333 -0.324771 0.385122 14 1 0 -2.936788 -1.059973 -1.051647 15 6 0 1.451182 -0.245829 1.473800 16 1 0 0.747630 0.374858 2.022073 17 1 0 1.456715 -1.241768 1.917013 18 1 0 2.444086 0.188180 1.584168 19 8 0 1.194574 0.943947 -0.647377 20 8 0 0.480208 1.898490 0.042306 21 1 0 -0.528340 1.756722 -0.279302 22 8 0 -1.653478 1.095268 -0.325071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089484 0.000000 3 H 1.089459 1.769160 0.000000 4 H 1.089176 1.769849 1.769833 0.000000 5 C 1.521324 2.151640 2.161253 2.157137 0.000000 6 C 2.497743 2.737890 2.734250 3.452393 1.534160 7 H 2.744765 2.534058 3.121360 3.732207 2.130542 8 H 2.633482 2.946406 2.411562 3.651412 2.147042 9 C 3.920283 4.222403 4.151314 4.758003 2.626485 10 H 4.302020 4.524744 4.767406 5.016035 2.889806 11 C 5.007115 5.113805 5.077520 5.970278 3.944627 12 H 5.121885 4.996656 5.295106 6.114367 4.195365 13 H 5.963331 6.125661 6.057284 6.874363 4.774921 14 H 5.070648 5.216614 4.907488 6.082043 4.223492 15 C 2.506900 2.786003 3.456538 2.714891 1.521960 16 H 3.465412 3.788227 4.306158 3.717876 2.176615 17 H 2.755428 2.588972 3.768175 3.057439 2.147223 18 H 2.726352 3.122470 3.709783 2.479676 2.152143 19 O 2.315605 3.286914 2.527935 2.575624 1.449105 20 O 3.574905 4.435186 3.870183 3.805781 2.329831 21 H 3.981424 4.759789 4.114289 4.447741 2.671527 22 O 4.427712 5.005117 4.482588 5.131863 3.118970 6 7 8 9 10 6 C 0.000000 7 H 1.093047 0.000000 8 H 1.092639 1.762451 0.000000 9 C 1.532701 2.133985 2.138474 0.000000 10 H 2.173351 2.490376 3.056590 1.097453 0.000000 11 C 2.520702 2.695820 2.723860 1.530513 2.139150 12 H 2.756527 2.476753 3.082917 2.150519 2.452227 13 H 3.470292 3.701894 3.716971 2.167112 2.474557 14 H 2.753936 3.024875 2.504017 2.164830 3.051060 15 C 2.550206 2.747143 3.472768 3.189389 2.886494 16 H 2.817479 3.110028 3.827199 2.890137 2.296231 17 H 2.805406 2.555701 3.756366 3.556067 3.180665 18 H 3.486437 3.741803 4.282872 4.172480 3.878001 19 O 2.435517 3.358581 2.679492 3.062524 3.443773 20 O 2.949269 3.907359 3.389812 2.861649 3.005432 21 H 2.695321 3.715473 3.007856 2.213204 2.579324 22 O 2.432325 3.337276 2.666035 1.391052 2.040893 11 12 13 14 15 11 C 0.000000 12 H 1.090120 0.000000 13 H 1.088090 1.772054 0.000000 14 H 1.089473 1.774760 1.771588 0.000000 15 C 4.554001 4.632128 5.233607 5.127865 0.000000 16 H 4.279760 4.439627 4.760355 5.008136 1.086665 17 H 4.687846 4.508077 5.426181 5.305551 1.090121 18 H 5.592885 5.715527 6.249022 6.120394 1.089222 19 O 4.460303 5.007920 5.129701 4.609478 2.445568 20 O 4.318760 5.001278 4.718315 4.650279 2.755008 21 H 3.512607 4.336984 3.824571 3.785619 3.316938 22 O 2.328112 3.274925 2.564467 2.611487 3.830586 16 17 18 19 20 16 H 0.000000 17 H 1.768422 0.000000 18 H 1.761980 1.769304 0.000000 19 O 2.765788 3.379669 2.666882 0.000000 20 O 2.512459 3.785408 3.026437 1.377365 0.000000 21 H 2.972200 4.213690 3.842937 1.940236 1.068035 22 O 3.434151 4.490209 4.610644 2.870223 2.309274 21 22 21 H 0.000000 22 O 1.305968 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 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 6 0 2.125648 -1.163687 -0.758981 2 1 0 2.113519 -2.194514 -0.406527 3 1 0 1.911004 -1.159648 -1.827079 4 1 0 3.122491 -0.753692 -0.602413 5 6 0 1.091730 -0.345001 -0.000565 6 6 0 -0.307115 -0.925393 -0.245562 7 1 0 -0.328891 -1.918763 0.209954 8 1 0 -0.444685 -1.054674 -1.321770 9 6 0 -1.510534 -0.143734 0.292920 10 1 0 -1.425586 -0.012981 1.379239 11 6 0 -2.814475 -0.894092 0.011543 12 1 0 -2.786163 -1.860823 0.514527 13 1 0 -3.667857 -0.329453 0.381491 14 1 0 -2.934913 -1.054237 -1.059344 15 6 0 1.449472 -0.250839 1.475755 16 1 0 0.744549 0.365298 2.027388 17 1 0 1.455901 -1.249657 1.912429 18 1 0 2.441685 0.183758 1.589956 19 8 0 1.193363 0.952488 -0.637825 20 8 0 0.477040 1.901532 0.057395 21 1 0 -0.530999 1.760534 -0.266140 22 8 0 -1.655205 1.097897 -0.317366 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3696453 1.2343552 1.0152898 ********************************************************************** 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) 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) 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) 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) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.32684 -19.31955 -19.28986 -10.36013 -10.35131 Alpha occ. eigenvalues -- -10.29602 -10.29249 -10.28582 -10.28170 -1.26145 Alpha occ. eigenvalues -- -1.13789 -1.01522 -0.89841 -0.86983 -0.80393 Alpha occ. eigenvalues -- -0.80130 -0.70985 -0.67199 -0.63380 -0.60085 Alpha occ. eigenvalues -- -0.57845 -0.57106 -0.55430 -0.52046 -0.51364 Alpha occ. eigenvalues -- -0.50152 -0.49081 -0.47958 -0.47607 -0.46804 Alpha occ. eigenvalues -- -0.46106 -0.45587 -0.43313 -0.39900 -0.37864 Alpha occ. eigenvalues -- -0.37321 -0.35916 Alpha virt. eigenvalues -- 0.02657 0.03360 0.03584 0.04253 0.05143 Alpha virt. eigenvalues -- 0.05318 0.05779 0.06085 0.06600 0.07454 Alpha virt. eigenvalues -- 0.07738 0.08044 0.09631 0.10218 0.10806 Alpha virt. eigenvalues -- 0.10976 0.11457 0.11737 0.12023 0.12319 Alpha virt. eigenvalues -- 0.13020 0.13324 0.13717 0.14171 0.14332 Alpha virt. eigenvalues -- 0.14691 0.15142 0.15275 0.16203 0.16499 Alpha virt. eigenvalues -- 0.17215 0.17329 0.17785 0.18722 0.19281 Alpha virt. eigenvalues -- 0.19625 0.20178 0.21050 0.21748 0.22154 Alpha virt. eigenvalues -- 0.22344 0.23223 0.23766 0.24136 0.24211 Alpha virt. eigenvalues -- 0.24509 0.24777 0.25502 0.25728 0.26601 Alpha virt. eigenvalues -- 0.26999 0.27529 0.28016 0.28118 0.28751 Alpha virt. eigenvalues -- 0.29279 0.30071 0.30333 0.30739 0.31265 Alpha virt. eigenvalues -- 0.31735 0.31808 0.32853 0.33444 0.33652 Alpha virt. eigenvalues -- 0.33914 0.34785 0.35433 0.35713 0.36278 Alpha virt. eigenvalues -- 0.36342 0.37060 0.37480 0.38018 0.38450 Alpha virt. eigenvalues -- 0.38492 0.39183 0.39389 0.39474 0.39956 Alpha virt. eigenvalues -- 0.40404 0.41205 0.41273 0.41735 0.41938 Alpha virt. eigenvalues -- 0.42771 0.43009 0.43846 0.44084 0.44235 Alpha virt. eigenvalues -- 0.44605 0.45367 0.45656 0.46194 0.46598 Alpha virt. eigenvalues -- 0.47134 0.47614 0.47963 0.48394 0.48700 Alpha virt. eigenvalues -- 0.48991 0.49887 0.50222 0.50532 0.50817 Alpha virt. eigenvalues -- 0.51698 0.52254 0.52431 0.52706 0.53471 Alpha virt. eigenvalues -- 0.53554 0.54877 0.55526 0.56260 0.56702 Alpha virt. eigenvalues -- 0.57074 0.57533 0.58270 0.58408 0.58982 Alpha virt. eigenvalues -- 0.59715 0.60242 0.60720 0.61301 0.62035 Alpha virt. eigenvalues -- 0.62626 0.62942 0.63181 0.64239 0.64589 Alpha virt. eigenvalues -- 0.65396 0.65714 0.66119 0.66657 0.68627 Alpha virt. eigenvalues -- 0.69026 0.69604 0.70393 0.70703 0.71784 Alpha virt. eigenvalues -- 0.72517 0.73516 0.73710 0.74518 0.74875 Alpha virt. eigenvalues -- 0.75324 0.76456 0.76778 0.78033 0.78579 Alpha virt. eigenvalues -- 0.78881 0.79000 0.79305 0.80499 0.80776 Alpha virt. eigenvalues -- 0.81126 0.81879 0.82464 0.83646 0.84170 Alpha virt. eigenvalues -- 0.85024 0.85444 0.86124 0.86571 0.87819 Alpha virt. eigenvalues -- 0.88431 0.88826 0.88896 0.89700 0.90117 Alpha virt. eigenvalues -- 0.91139 0.91749 0.92416 0.92942 0.93081 Alpha virt. eigenvalues -- 0.93473 0.93746 0.94667 0.94919 0.95688 Alpha virt. eigenvalues -- 0.96244 0.96607 0.97039 0.97697 0.98375 Alpha virt. eigenvalues -- 0.98642 0.99561 1.00780 1.00939 1.02158 Alpha virt. eigenvalues -- 1.02513 1.03732 1.03902 1.04726 1.05841 Alpha virt. eigenvalues -- 1.06428 1.06635 1.07210 1.08374 1.08603 Alpha virt. eigenvalues -- 1.09302 1.09559 1.10145 1.10314 1.11994 Alpha virt. eigenvalues -- 1.12186 1.12347 1.13118 1.13632 1.14399 Alpha virt. eigenvalues -- 1.15329 1.16006 1.16825 1.18008 1.18510 Alpha virt. eigenvalues -- 1.18769 1.18890 1.20082 1.20482 1.21478 Alpha virt. eigenvalues -- 1.22133 1.22490 1.23480 1.24176 1.24795 Alpha virt. eigenvalues -- 1.25171 1.26384 1.27170 1.28058 1.28438 Alpha virt. eigenvalues -- 1.29623 1.29786 1.31509 1.32351 1.32499 Alpha virt. eigenvalues -- 1.33839 1.34018 1.34602 1.35054 1.35813 Alpha virt. eigenvalues -- 1.36643 1.37499 1.38288 1.38969 1.40065 Alpha virt. eigenvalues -- 1.40253 1.40838 1.41932 1.42496 1.43122 Alpha virt. eigenvalues -- 1.43470 1.45176 1.45603 1.46007 1.46647 Alpha virt. eigenvalues -- 1.47626 1.48169 1.48700 1.49925 1.50913 Alpha virt. eigenvalues -- 1.51402 1.52570 1.53289 1.54187 1.54657 Alpha virt. eigenvalues -- 1.55158 1.55894 1.56738 1.57282 1.57693 Alpha virt. eigenvalues -- 1.58386 1.58965 1.59219 1.59887 1.60463 Alpha virt. eigenvalues -- 1.60644 1.61017 1.61553 1.62108 1.63218 Alpha virt. eigenvalues -- 1.63781 1.64237 1.65052 1.65768 1.67423 Alpha virt. eigenvalues -- 1.67959 1.68468 1.68830 1.68979 1.70449 Alpha virt. eigenvalues -- 1.70912 1.71319 1.72295 1.73043 1.73202 Alpha virt. eigenvalues -- 1.74915 1.75528 1.76296 1.76594 1.77483 Alpha virt. eigenvalues -- 1.78143 1.79508 1.80097 1.80248 1.80786 Alpha virt. eigenvalues -- 1.81227 1.82141 1.83151 1.83630 1.84157 Alpha virt. eigenvalues -- 1.85101 1.86211 1.86397 1.87949 1.88354 Alpha virt. eigenvalues -- 1.89888 1.90548 1.91935 1.93183 1.93817 Alpha virt. eigenvalues -- 1.94801 1.95293 1.96223 1.97306 1.98065 Alpha virt. eigenvalues -- 1.98734 1.98965 2.00729 2.01783 2.02985 Alpha virt. eigenvalues -- 2.03895 2.04200 2.05765 2.06746 2.07980 Alpha virt. eigenvalues -- 2.08483 2.08724 2.10271 2.10960 2.11410 Alpha virt. eigenvalues -- 2.12499 2.12928 2.13912 2.14660 2.16452 Alpha virt. eigenvalues -- 2.17818 2.18609 2.19294 2.20792 2.21281 Alpha virt. eigenvalues -- 2.21475 2.22430 2.25055 2.25856 2.26961 Alpha virt. eigenvalues -- 2.27837 2.28529 2.29266 2.31876 2.33178 Alpha virt. eigenvalues -- 2.34366 2.34956 2.36749 2.38162 2.39035 Alpha virt. eigenvalues -- 2.41375 2.41830 2.42562 2.43160 2.43913 Alpha virt. eigenvalues -- 2.45988 2.47055 2.49512 2.49739 2.52422 Alpha virt. eigenvalues -- 2.53374 2.55092 2.57310 2.57985 2.59267 Alpha virt. eigenvalues -- 2.60831 2.63393 2.65623 2.66702 2.67796 Alpha virt. eigenvalues -- 2.70172 2.70959 2.73002 2.73232 2.75890 Alpha virt. eigenvalues -- 2.77059 2.78800 2.80275 2.84921 2.85732 Alpha virt. eigenvalues -- 2.88401 2.88915 2.90047 2.94691 2.94940 Alpha virt. eigenvalues -- 2.96650 2.98881 2.99826 3.01596 3.02910 Alpha virt. eigenvalues -- 3.05545 3.06831 3.10390 3.13414 3.15400 Alpha virt. eigenvalues -- 3.16793 3.17447 3.18913 3.22109 3.24698 Alpha virt. eigenvalues -- 3.25714 3.26553 3.29070 3.29329 3.29928 Alpha virt. eigenvalues -- 3.32081 3.33479 3.35339 3.36428 3.38276 Alpha virt. eigenvalues -- 3.38556 3.40118 3.40999 3.42231 3.44082 Alpha virt. eigenvalues -- 3.44221 3.45690 3.46603 3.48277 3.48934 Alpha virt. eigenvalues -- 3.50114 3.51397 3.53343 3.53572 3.54901 Alpha virt. eigenvalues -- 3.55383 3.55805 3.57033 3.57480 3.59012 Alpha virt. eigenvalues -- 3.60493 3.61205 3.62325 3.62498 3.65056 Alpha virt. eigenvalues -- 3.65317 3.66347 3.66937 3.68339 3.69319 Alpha virt. eigenvalues -- 3.70569 3.71611 3.72438 3.72611 3.74263 Alpha virt. eigenvalues -- 3.75010 3.76635 3.77235 3.77845 3.80046 Alpha virt. eigenvalues -- 3.81326 3.82692 3.83530 3.84452 3.85818 Alpha virt. eigenvalues -- 3.87302 3.88749 3.88971 3.90885 3.91358 Alpha virt. eigenvalues -- 3.92332 3.93866 3.95685 3.95843 3.96675 Alpha virt. eigenvalues -- 3.97791 4.00189 4.00598 4.01715 4.03307 Alpha virt. eigenvalues -- 4.04018 4.04694 4.06226 4.07433 4.07686 Alpha virt. eigenvalues -- 4.09849 4.10272 4.12277 4.14375 4.14706 Alpha virt. eigenvalues -- 4.15511 4.16116 4.18250 4.18619 4.19875 Alpha virt. eigenvalues -- 4.20279 4.21773 4.23131 4.24343 4.26015 Alpha virt. eigenvalues -- 4.28227 4.29175 4.31293 4.31843 4.33199 Alpha virt. eigenvalues -- 4.34677 4.37024 4.37532 4.38518 4.40127 Alpha virt. eigenvalues -- 4.40996 4.43346 4.44523 4.45290 4.47033 Alpha virt. eigenvalues -- 4.48362 4.50318 4.52230 4.53362 4.54205 Alpha virt. eigenvalues -- 4.54932 4.58708 4.58906 4.59624 4.60995 Alpha virt. eigenvalues -- 4.62382 4.63148 4.64529 4.65237 4.66906 Alpha virt. eigenvalues -- 4.67429 4.71191 4.71661 4.73409 4.74133 Alpha virt. eigenvalues -- 4.75621 4.76889 4.78614 4.80038 4.80803 Alpha virt. eigenvalues -- 4.81681 4.83634 4.85193 4.86280 4.88871 Alpha virt. eigenvalues -- 4.91180 4.91562 4.93687 4.94707 4.97310 Alpha virt. eigenvalues -- 4.99126 5.00318 5.01240 5.01824 5.03639 Alpha virt. eigenvalues -- 5.05151 5.05512 5.07943 5.09172 5.09736 Alpha virt. eigenvalues -- 5.11399 5.12155 5.13529 5.14557 5.16821 Alpha virt. eigenvalues -- 5.17083 5.19403 5.19690 5.21817 5.21964 Alpha virt. eigenvalues -- 5.23834 5.25037 5.26846 5.27867 5.29499 Alpha virt. eigenvalues -- 5.29876 5.31395 5.32883 5.34590 5.36180 Alpha virt. eigenvalues -- 5.38464 5.38565 5.41217 5.44067 5.45535 Alpha virt. eigenvalues -- 5.48332 5.50055 5.52717 5.53925 5.57029 Alpha virt. eigenvalues -- 5.57331 5.58766 5.60413 5.62350 5.66789 Alpha virt. eigenvalues -- 5.67316 5.68032 5.73507 5.75624 5.82103 Alpha virt. eigenvalues -- 5.84380 5.85182 5.87211 5.88089 5.88670 Alpha virt. eigenvalues -- 5.91630 5.94334 5.94417 5.98893 6.00490 Alpha virt. eigenvalues -- 6.02988 6.03521 6.07720 6.10059 6.11153 Alpha virt. eigenvalues -- 6.12979 6.29789 6.34077 6.37493 6.40240 Alpha virt. eigenvalues -- 6.43608 6.48487 6.53016 6.54271 6.57034 Alpha virt. eigenvalues -- 6.58473 6.59588 6.63367 6.65284 6.66560 Alpha virt. eigenvalues -- 6.67890 6.70505 6.74121 6.75394 6.77242 Alpha virt. eigenvalues -- 6.78573 6.81302 6.84616 6.87577 7.00536 Alpha virt. eigenvalues -- 7.02300 7.03380 7.05311 7.07242 7.11351 Alpha virt. eigenvalues -- 7.14059 7.18241 7.19894 7.24143 7.31921 Alpha virt. eigenvalues -- 7.37899 7.45505 7.46588 7.49461 7.53283 Alpha virt. eigenvalues -- 7.66864 7.79711 7.86256 7.98857 8.17285 Alpha virt. eigenvalues -- 8.49986 8.56158 15.06975 15.49859 15.93962 Alpha virt. eigenvalues -- 17.44965 17.67862 17.77212 18.12224 18.37167 Alpha virt. eigenvalues -- 19.63070 Beta occ. eigenvalues -- -19.32442 -19.31201 -19.27519 -10.36020 -10.35162 Beta occ. eigenvalues -- -10.29570 -10.29149 -10.28582 -10.28166 -1.24947 Beta occ. eigenvalues -- -1.10052 -1.00332 -0.89092 -0.86319 -0.80320 Beta occ. eigenvalues -- -0.79935 -0.70320 -0.66388 -0.61649 -0.59271 Beta occ. eigenvalues -- -0.57100 -0.56440 -0.54660 -0.50908 -0.50038 Beta occ. eigenvalues -- -0.49443 -0.48413 -0.47665 -0.47073 -0.45995 Beta occ. eigenvalues -- -0.45759 -0.43866 -0.42980 -0.37115 -0.36060 Beta occ. eigenvalues -- -0.34944 Beta virt. eigenvalues -- -0.09865 0.02673 0.03380 0.03587 0.04252 Beta virt. eigenvalues -- 0.05139 0.05325 0.05789 0.06109 0.06578 Beta virt. eigenvalues -- 0.07456 0.07754 0.08035 0.09638 0.10279 Beta virt. eigenvalues -- 0.10823 0.10993 0.11505 0.11770 0.12015 Beta virt. eigenvalues -- 0.12378 0.13123 0.13394 0.13749 0.14199 Beta virt. eigenvalues -- 0.14377 0.14832 0.15191 0.15323 0.16289 Beta virt. eigenvalues -- 0.16570 0.17257 0.17415 0.17842 0.18763 Beta virt. eigenvalues -- 0.19333 0.19651 0.20231 0.21116 0.21781 Beta virt. eigenvalues -- 0.22241 0.22421 0.23283 0.23827 0.24236 Beta virt. eigenvalues -- 0.24261 0.24656 0.24896 0.25537 0.25793 Beta virt. eigenvalues -- 0.26641 0.27038 0.27612 0.28051 0.28145 Beta virt. eigenvalues -- 0.28800 0.29329 0.30139 0.30348 0.30812 Beta virt. eigenvalues -- 0.31341 0.31820 0.31857 0.32892 0.33514 Beta virt. eigenvalues -- 0.33721 0.34013 0.34858 0.35454 0.35753 Beta virt. eigenvalues -- 0.36319 0.36373 0.37108 0.37514 0.38053 Beta virt. eigenvalues -- 0.38548 0.38590 0.39230 0.39418 0.39513 Beta virt. eigenvalues -- 0.40004 0.40679 0.41243 0.41400 0.41837 Beta virt. eigenvalues -- 0.42020 0.42954 0.43223 0.43930 0.44128 Beta virt. eigenvalues -- 0.44255 0.44681 0.45497 0.45701 0.46287 Beta virt. eigenvalues -- 0.46879 0.47190 0.47752 0.48011 0.48529 Beta virt. eigenvalues -- 0.48723 0.49024 0.50176 0.50349 0.50847 Beta virt. eigenvalues -- 0.50900 0.51736 0.52298 0.52487 0.52738 Beta virt. eigenvalues -- 0.53521 0.53593 0.55029 0.55569 0.56350 Beta virt. eigenvalues -- 0.56812 0.57140 0.57555 0.58293 0.58456 Beta virt. eigenvalues -- 0.59063 0.59758 0.60314 0.60779 0.61365 Beta virt. eigenvalues -- 0.62119 0.62858 0.63017 0.63244 0.64283 Beta virt. eigenvalues -- 0.64650 0.65439 0.65766 0.66210 0.66701 Beta virt. eigenvalues -- 0.68674 0.69077 0.69676 0.70502 0.70874 Beta virt. eigenvalues -- 0.71914 0.72592 0.73580 0.73766 0.74556 Beta virt. eigenvalues -- 0.74934 0.75363 0.76536 0.76828 0.78090 Beta virt. eigenvalues -- 0.78653 0.78935 0.79047 0.79334 0.80531 Beta virt. eigenvalues -- 0.80827 0.81179 0.81952 0.82495 0.83700 Beta virt. eigenvalues -- 0.84271 0.85101 0.85486 0.86203 0.86609 Beta virt. eigenvalues -- 0.87886 0.88470 0.88856 0.88973 0.89742 Beta virt. eigenvalues -- 0.90168 0.91217 0.91774 0.92457 0.92994 Beta virt. eigenvalues -- 0.93127 0.93544 0.93859 0.94888 0.95012 Beta virt. eigenvalues -- 0.95824 0.96296 0.96686 0.97142 0.97762 Beta virt. eigenvalues -- 0.98393 0.98697 0.99669 1.00881 1.01074 Beta virt. eigenvalues -- 1.02230 1.02644 1.03781 1.03981 1.04800 Beta virt. eigenvalues -- 1.05915 1.06493 1.06673 1.07295 1.08406 Beta virt. eigenvalues -- 1.08643 1.09327 1.09710 1.10174 1.10351 Beta virt. eigenvalues -- 1.12100 1.12254 1.12410 1.13153 1.13683 Beta virt. eigenvalues -- 1.14502 1.15414 1.16065 1.16866 1.18048 Beta virt. eigenvalues -- 1.18562 1.18848 1.19005 1.20172 1.20569 Beta virt. eigenvalues -- 1.21526 1.22202 1.22566 1.23538 1.24310 Beta virt. eigenvalues -- 1.24872 1.25267 1.26540 1.27278 1.28106 Beta virt. eigenvalues -- 1.28525 1.29673 1.29827 1.31534 1.32426 Beta virt. eigenvalues -- 1.32594 1.33909 1.34077 1.34641 1.35122 Beta virt. eigenvalues -- 1.35898 1.36716 1.37617 1.38405 1.39017 Beta virt. eigenvalues -- 1.40132 1.40325 1.40911 1.41977 1.42549 Beta virt. eigenvalues -- 1.43170 1.43538 1.45219 1.45703 1.46077 Beta virt. eigenvalues -- 1.46776 1.47732 1.48211 1.48775 1.50006 Beta virt. eigenvalues -- 1.51008 1.51467 1.52623 1.53332 1.54224 Beta virt. eigenvalues -- 1.54777 1.55259 1.55960 1.56783 1.57328 Beta virt. eigenvalues -- 1.57738 1.58443 1.59010 1.59245 1.59998 Beta virt. eigenvalues -- 1.60496 1.60741 1.61045 1.61645 1.62157 Beta virt. eigenvalues -- 1.63306 1.63826 1.64288 1.65120 1.65823 Beta virt. eigenvalues -- 1.67475 1.68022 1.68492 1.68882 1.69111 Beta virt. eigenvalues -- 1.70555 1.71004 1.71387 1.72423 1.73105 Beta virt. eigenvalues -- 1.73268 1.74961 1.75624 1.76361 1.76651 Beta virt. eigenvalues -- 1.77590 1.78278 1.79599 1.80144 1.80496 Beta virt. eigenvalues -- 1.80913 1.81446 1.82188 1.83219 1.83709 Beta virt. eigenvalues -- 1.84277 1.85251 1.86376 1.86496 1.88023 Beta virt. eigenvalues -- 1.88475 1.90239 1.90705 1.92019 1.93266 Beta virt. eigenvalues -- 1.93978 1.94940 1.95396 1.96370 1.97474 Beta virt. eigenvalues -- 1.98182 1.98863 1.99089 2.00922 2.01886 Beta virt. eigenvalues -- 2.03154 2.04008 2.04393 2.06058 2.06810 Beta virt. eigenvalues -- 2.08089 2.08667 2.08867 2.10386 2.11058 Beta virt. eigenvalues -- 2.11554 2.12764 2.13017 2.14029 2.14760 Beta virt. eigenvalues -- 2.16624 2.18050 2.18731 2.19386 2.20943 Beta virt. eigenvalues -- 2.21396 2.21739 2.22627 2.25351 2.26218 Beta virt. eigenvalues -- 2.27072 2.28092 2.28610 2.29428 2.32005 Beta virt. eigenvalues -- 2.33384 2.34564 2.35074 2.37151 2.38378 Beta virt. eigenvalues -- 2.39221 2.41530 2.42044 2.42866 2.43530 Beta virt. eigenvalues -- 2.44041 2.46215 2.47329 2.49695 2.50013 Beta virt. eigenvalues -- 2.52767 2.53783 2.55385 2.57634 2.58423 Beta virt. eigenvalues -- 2.59498 2.61189 2.64035 2.65920 2.67117 Beta virt. eigenvalues -- 2.68222 2.70567 2.71374 2.73374 2.73539 Beta virt. eigenvalues -- 2.76137 2.77560 2.79385 2.80702 2.85370 Beta virt. eigenvalues -- 2.86266 2.88870 2.89331 2.90534 2.95128 Beta virt. eigenvalues -- 2.95444 2.96994 2.99363 3.00002 3.01881 Beta virt. eigenvalues -- 3.03366 3.05967 3.07060 3.10752 3.13818 Beta virt. eigenvalues -- 3.15665 3.16958 3.17747 3.19119 3.22299 Beta virt. eigenvalues -- 3.24959 3.25912 3.26750 3.29263 3.29509 Beta virt. eigenvalues -- 3.30125 3.32295 3.33693 3.35688 3.36547 Beta virt. eigenvalues -- 3.38464 3.38672 3.40225 3.41105 3.42373 Beta virt. eigenvalues -- 3.44192 3.44283 3.45793 3.46812 3.48459 Beta virt. eigenvalues -- 3.49023 3.50213 3.51469 3.53433 3.53684 Beta virt. eigenvalues -- 3.55012 3.55528 3.55925 3.57162 3.57556 Beta virt. eigenvalues -- 3.59119 3.60626 3.61278 3.62403 3.62591 Beta virt. eigenvalues -- 3.65299 3.65408 3.66436 3.67021 3.68400 Beta virt. eigenvalues -- 3.69399 3.70692 3.71683 3.72491 3.72733 Beta virt. eigenvalues -- 3.74318 3.75107 3.76791 3.77375 3.77891 Beta virt. eigenvalues -- 3.80153 3.81456 3.82753 3.83620 3.84518 Beta virt. eigenvalues -- 3.85946 3.87573 3.88815 3.89024 3.90967 Beta virt. eigenvalues -- 3.91439 3.92453 3.93933 3.95739 3.95910 Beta virt. eigenvalues -- 3.96807 3.97882 4.00284 4.00644 4.01746 Beta virt. eigenvalues -- 4.03357 4.04078 4.04752 4.06293 4.07479 Beta virt. eigenvalues -- 4.07693 4.09931 4.10324 4.12269 4.14448 Beta virt. eigenvalues -- 4.14800 4.15626 4.16183 4.18328 4.18716 Beta virt. eigenvalues -- 4.19883 4.20352 4.22189 4.23277 4.24433 Beta virt. eigenvalues -- 4.26133 4.28296 4.29401 4.31423 4.32001 Beta virt. eigenvalues -- 4.33249 4.34837 4.37152 4.37776 4.38610 Beta virt. eigenvalues -- 4.40300 4.41100 4.43412 4.44617 4.45481 Beta virt. eigenvalues -- 4.47214 4.48482 4.50380 4.52263 4.53386 Beta virt. eigenvalues -- 4.54216 4.55052 4.58796 4.58982 4.59663 Beta virt. eigenvalues -- 4.61099 4.62832 4.63257 4.64578 4.65280 Beta virt. eigenvalues -- 4.66897 4.67579 4.71354 4.71827 4.73607 Beta virt. eigenvalues -- 4.74348 4.75910 4.76957 4.78904 4.80292 Beta virt. eigenvalues -- 4.81247 4.81735 4.84037 4.85407 4.86510 Beta virt. eigenvalues -- 4.88975 4.91263 4.91666 4.93748 4.95077 Beta virt. eigenvalues -- 4.97434 4.99249 5.00541 5.01394 5.01932 Beta virt. eigenvalues -- 5.03721 5.05212 5.05633 5.08091 5.09248 Beta virt. eigenvalues -- 5.09859 5.11647 5.12251 5.13637 5.14667 Beta virt. eigenvalues -- 5.16955 5.17201 5.19478 5.19826 5.21947 Beta virt. eigenvalues -- 5.22128 5.23943 5.25139 5.27047 5.28078 Beta virt. eigenvalues -- 5.29583 5.29964 5.31511 5.32987 5.34677 Beta virt. eigenvalues -- 5.36260 5.38566 5.38602 5.41370 5.44170 Beta virt. eigenvalues -- 5.45780 5.48370 5.50115 5.52864 5.54023 Beta virt. eigenvalues -- 5.57108 5.57404 5.58902 5.60503 5.62482 Beta virt. eigenvalues -- 5.67068 5.67423 5.68176 5.74702 5.76062 Beta virt. eigenvalues -- 5.82407 5.84430 5.85227 5.87284 5.88162 Beta virt. eigenvalues -- 5.88974 5.91826 5.94533 5.95070 5.99034 Beta virt. eigenvalues -- 6.00743 6.03256 6.03827 6.08296 6.10165 Beta virt. eigenvalues -- 6.11799 6.13154 6.30784 6.34588 6.37746 Beta virt. eigenvalues -- 6.40823 6.43954 6.49496 6.53421 6.55371 Beta virt. eigenvalues -- 6.57496 6.58605 6.61387 6.63720 6.66731 Beta virt. eigenvalues -- 6.67055 6.69954 6.70997 6.74926 6.75881 Beta virt. eigenvalues -- 6.78417 6.80179 6.82498 6.85536 6.90383 Beta virt. eigenvalues -- 7.03009 7.03783 7.04820 7.06740 7.09495 Beta virt. eigenvalues -- 7.12507 7.16246 7.19616 7.21758 7.27237 Beta virt. eigenvalues -- 7.33817 7.40250 7.47135 7.48058 7.50585 Beta virt. eigenvalues -- 7.55888 7.68853 7.80585 7.88239 8.00056 Beta virt. eigenvalues -- 8.21085 8.50389 8.58787 15.07970 15.51622 Beta virt. eigenvalues -- 15.94369 17.45019 17.67889 17.77305 18.12239 Beta virt. eigenvalues -- 18.37218 19.63098 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.057865 0.434546 0.492220 0.397475 -0.731457 -0.057852 2 H 0.434546 0.399041 -0.003156 -0.027374 -0.064978 -0.001362 3 H 0.492220 -0.003156 0.436454 -0.005219 -0.088345 -0.036166 4 H 0.397475 -0.027374 -0.005219 0.433068 -0.042466 -0.002432 5 C -0.731457 -0.064978 -0.088345 -0.042466 6.987551 -0.632865 6 C -0.057852 -0.001362 -0.036166 -0.002432 -0.632865 6.937007 7 H -0.010650 -0.014347 0.005034 -0.002997 0.002404 0.176603 8 H -0.124389 0.000992 -0.044533 -0.001864 -0.157919 0.414429 9 C -0.006827 0.009102 -0.001782 -0.001400 -0.051784 -0.091154 10 H 0.008878 0.003379 -0.000190 -0.000947 0.042198 -0.195945 11 C -0.010501 0.000011 -0.001416 -0.000180 -0.062348 0.107006 12 H -0.003157 -0.000284 -0.000266 -0.000008 0.001793 0.022652 13 H 0.000776 0.000079 -0.000100 0.000014 -0.015110 0.009412 14 H 0.000591 0.000103 0.000031 0.000060 0.012625 -0.017378 15 C -0.064285 -0.009083 -0.003115 -0.018156 -0.557161 -0.044905 16 H 0.029158 0.001543 0.001997 -0.001595 -0.125173 -0.048169 17 H -0.019549 -0.003740 -0.001973 0.002789 0.059556 -0.006632 18 H -0.035618 0.001854 -0.004782 -0.016663 -0.061225 0.040583 19 O 0.016286 -0.007349 0.028196 0.018869 -0.681179 0.260019 20 O 0.008833 0.001908 -0.005078 -0.001252 -0.048993 0.002915 21 H 0.006940 0.000716 0.000070 -0.000892 -0.019516 0.018846 22 O -0.011982 -0.000720 0.000253 0.000470 0.062055 0.180413 7 8 9 10 11 12 1 C -0.010650 -0.124389 -0.006827 0.008878 -0.010501 -0.003157 2 H -0.014347 0.000992 0.009102 0.003379 0.000011 -0.000284 3 H 0.005034 -0.044533 -0.001782 -0.000190 -0.001416 -0.000266 4 H -0.002997 -0.001864 -0.001400 -0.000947 -0.000180 -0.000008 5 C 0.002404 -0.157919 -0.051784 0.042198 -0.062348 0.001793 6 C 0.176603 0.414429 -0.091154 -0.195945 0.107006 0.022652 7 H 0.591730 -0.109487 0.023310 -0.007203 0.003999 -0.006725 8 H -0.109487 0.752217 -0.060700 0.037504 -0.056236 -0.000114 9 C 0.023310 -0.060700 5.792830 0.481456 -0.402278 -0.056344 10 H -0.007203 0.037504 0.481456 0.631239 -0.173659 -0.009941 11 C 0.003999 -0.056236 -0.402278 -0.173659 6.493552 0.415701 12 H -0.006725 -0.000114 -0.056344 -0.009941 0.415701 0.377974 13 H -0.001377 -0.007227 -0.051658 -0.044541 0.441296 -0.019221 14 H 0.012919 -0.035731 -0.012540 -0.009131 0.400429 -0.002922 15 C 0.015992 0.055443 -0.039429 -0.011899 -0.010824 0.002163 16 H -0.001066 -0.000166 -0.017031 -0.003013 -0.000201 0.000321 17 H -0.018463 0.009666 0.007282 -0.002986 -0.000915 0.000230 18 H 0.002046 0.005553 -0.001587 -0.001060 0.000378 0.000128 19 O -0.005241 0.027044 0.014458 0.008261 -0.001996 -0.001053 20 O -0.004025 -0.007342 0.037680 -0.028454 -0.001305 -0.000217 21 H -0.003055 0.019105 0.003844 0.028618 -0.006088 -0.000313 22 O -0.009296 -0.039499 -0.433968 -0.034272 0.023047 0.001917 13 14 15 16 17 18 1 C 0.000776 0.000591 -0.064285 0.029158 -0.019549 -0.035618 2 H 0.000079 0.000103 -0.009083 0.001543 -0.003740 0.001854 3 H -0.000100 0.000031 -0.003115 0.001997 -0.001973 -0.004782 4 H 0.000014 0.000060 -0.018156 -0.001595 0.002789 -0.016663 5 C -0.015110 0.012625 -0.557161 -0.125173 0.059556 -0.061225 6 C 0.009412 -0.017378 -0.044905 -0.048169 -0.006632 0.040583 7 H -0.001377 0.012919 0.015992 -0.001066 -0.018463 0.002046 8 H -0.007227 -0.035731 0.055443 -0.000166 0.009666 0.005553 9 C -0.051658 -0.012540 -0.039429 -0.017031 0.007282 -0.001587 10 H -0.044541 -0.009131 -0.011899 -0.003013 -0.002986 -0.001060 11 C 0.441296 0.400429 -0.010824 -0.000201 -0.000915 0.000378 12 H -0.019221 -0.002922 0.002163 0.000321 0.000230 0.000128 13 H 0.418010 -0.005445 -0.001278 -0.000197 -0.000287 -0.000024 14 H -0.005445 0.395252 -0.003138 -0.000115 -0.000513 -0.000162 15 C -0.001278 -0.003138 6.646991 0.442753 0.353175 0.455906 16 H -0.000197 -0.000115 0.442753 0.403397 -0.023408 -0.010303 17 H -0.000287 -0.000513 0.353175 -0.023408 0.383571 0.003432 18 H -0.000024 -0.000162 0.455906 -0.010303 0.003432 0.408821 19 O 0.001507 -0.001419 0.131587 0.016174 -0.010000 -0.008638 20 O -0.000078 0.001192 -0.012084 -0.011829 0.006394 -0.005269 21 H -0.005572 -0.002948 0.000583 -0.002555 -0.002322 0.003555 22 O 0.023183 0.021813 -0.009538 -0.004197 -0.001720 -0.000210 19 20 21 22 1 C 0.016286 0.008833 0.006940 -0.011982 2 H -0.007349 0.001908 0.000716 -0.000720 3 H 0.028196 -0.005078 0.000070 0.000253 4 H 0.018869 -0.001252 -0.000892 0.000470 5 C -0.681179 -0.048993 -0.019516 0.062055 6 C 0.260019 0.002915 0.018846 0.180413 7 H -0.005241 -0.004025 -0.003055 -0.009296 8 H 0.027044 -0.007342 0.019105 -0.039499 9 C 0.014458 0.037680 0.003844 -0.433968 10 H 0.008261 -0.028454 0.028618 -0.034272 11 C -0.001996 -0.001305 -0.006088 0.023047 12 H -0.001053 -0.000217 -0.000313 0.001917 13 H 0.001507 -0.000078 -0.005572 0.023183 14 H -0.001419 0.001192 -0.002948 0.021813 15 C 0.131587 -0.012084 0.000583 -0.009538 16 H 0.016174 -0.011829 -0.002555 -0.004197 17 H -0.010000 0.006394 -0.002322 -0.001720 18 H -0.008638 -0.005269 0.003555 -0.000210 19 O 8.977114 -0.273791 0.026236 0.018894 20 O -0.273791 8.934391 0.085464 -0.196693 21 H 0.026236 0.085464 0.599539 -0.036339 22 O 0.018894 -0.196693 -0.036339 9.209362 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.011284 -0.003589 0.000652 0.002822 -0.019865 0.003294 2 H -0.003589 0.001832 -0.000650 -0.000628 0.005575 -0.003399 3 H 0.000652 -0.000650 0.001414 -0.000708 -0.002811 0.003395 4 H 0.002822 -0.000628 -0.000708 0.001757 -0.005246 0.001216 5 C -0.019865 0.005575 -0.002811 -0.005246 0.046664 -0.003109 6 C 0.003294 -0.003399 0.003395 0.001216 -0.003109 -0.006546 7 H 0.012058 -0.003976 0.002451 0.000614 -0.015501 0.005421 8 H -0.010858 0.003868 -0.003431 -0.000415 0.001318 -0.007610 9 C -0.000962 0.000968 -0.000341 -0.000373 0.000993 0.015268 10 H -0.002245 0.000410 -0.000514 -0.000012 -0.002555 0.009952 11 C 0.000770 -0.000366 0.000309 0.000052 0.002263 -0.004762 12 H -0.000382 0.000123 -0.000098 -0.000016 0.001720 -0.003433 13 H 0.000211 -0.000066 0.000090 0.000005 0.000774 -0.001131 14 H 0.000383 -0.000131 0.000159 0.000015 -0.000084 0.002887 15 C 0.000975 0.000668 -0.000483 0.000678 -0.003181 0.014081 16 H 0.000460 0.000125 -0.000041 0.000096 0.001822 -0.002011 17 H -0.000234 0.000275 -0.000101 -0.000143 0.001567 -0.002246 18 H 0.000215 -0.000366 0.000298 -0.000228 -0.004729 0.002537 19 O 0.004578 -0.000276 0.000151 0.001205 -0.020239 0.003587 20 O 0.004865 -0.000258 0.000646 0.000057 0.010834 -0.012346 21 H -0.002579 0.000015 -0.000476 -0.000062 -0.005955 0.010883 22 O -0.000968 0.000175 -0.000107 -0.000058 0.004309 -0.002836 7 8 9 10 11 12 1 C 0.012058 -0.010858 -0.000962 -0.002245 0.000770 -0.000382 2 H -0.003976 0.003868 0.000968 0.000410 -0.000366 0.000123 3 H 0.002451 -0.003431 -0.000341 -0.000514 0.000309 -0.000098 4 H 0.000614 -0.000415 -0.000373 -0.000012 0.000052 -0.000016 5 C -0.015501 0.001318 0.000993 -0.002555 0.002263 0.001720 6 C 0.005421 -0.007610 0.015268 0.009952 -0.004762 -0.003433 7 H 0.063852 -0.057651 0.001150 -0.021532 0.013252 -0.002707 8 H -0.057651 0.080555 -0.008721 0.015333 -0.009244 0.003969 9 C 0.001150 -0.008721 0.051338 -0.003468 -0.017241 0.005519 10 H -0.021532 0.015333 -0.003468 0.027174 -0.005055 0.006725 11 C 0.013252 -0.009244 -0.017241 -0.005055 0.061242 -0.001878 12 H -0.002707 0.003969 0.005519 0.006725 -0.001878 0.006280 13 H 0.003501 -0.003425 -0.005859 -0.007744 0.004880 -0.003662 14 H 0.004928 -0.007863 -0.012586 -0.005096 0.009443 -0.001986 15 C -0.002509 0.001148 -0.002647 -0.001689 0.000710 0.000361 16 H -0.001036 0.000368 -0.002415 0.001530 0.000036 0.000053 17 H -0.002362 0.001063 0.000681 0.000837 -0.000194 0.000083 18 H 0.001733 -0.000661 -0.000170 -0.000168 0.000007 -0.000072 19 O -0.005101 0.014627 -0.007354 0.002325 -0.001788 0.000238 20 O 0.007430 -0.012131 0.020323 -0.006454 0.002673 -0.000930 21 H -0.000501 0.001922 -0.013854 -0.002507 0.001272 0.000112 22 O -0.001125 0.003465 -0.092607 -0.005334 0.001270 -0.002872 13 14 15 16 17 18 1 C 0.000211 0.000383 0.000975 0.000460 -0.000234 0.000215 2 H -0.000066 -0.000131 0.000668 0.000125 0.000275 -0.000366 3 H 0.000090 0.000159 -0.000483 -0.000041 -0.000101 0.000298 4 H 0.000005 0.000015 0.000678 0.000096 -0.000143 -0.000228 5 C 0.000774 -0.000084 -0.003181 0.001822 0.001567 -0.004729 6 C -0.001131 0.002887 0.014081 -0.002011 -0.002246 0.002537 7 H 0.003501 0.004928 -0.002509 -0.001036 -0.002362 0.001733 8 H -0.003425 -0.007863 0.001148 0.000368 0.001063 -0.000661 9 C -0.005859 -0.012586 -0.002647 -0.002415 0.000681 -0.000170 10 H -0.007744 -0.005096 -0.001689 0.001530 0.000837 -0.000168 11 C 0.004880 0.009443 0.000710 0.000036 -0.000194 0.000007 12 H -0.003662 -0.001986 0.000361 0.000053 0.000083 -0.000072 13 H 0.003455 0.003688 -0.000228 -0.000051 -0.000067 0.000018 14 H 0.003688 0.005501 -0.000203 0.000035 -0.000066 0.000016 15 C -0.000228 -0.000203 -0.003566 -0.002322 0.001583 -0.001183 16 H -0.000051 0.000035 -0.002322 0.003565 0.000047 -0.002120 17 H -0.000067 -0.000066 0.001583 0.000047 0.000214 -0.001331 18 H 0.000018 0.000016 -0.001183 -0.002120 -0.001331 0.006553 19 O -0.000373 -0.000579 -0.004312 -0.000083 -0.000421 0.002385 20 O 0.000923 0.001054 0.005842 -0.001811 -0.000449 -0.000953 21 H 0.000633 0.000138 -0.000858 0.000355 0.000480 -0.000303 22 O 0.007618 0.004167 -0.001768 0.000701 0.000292 -0.000633 19 20 21 22 1 C 0.004578 0.004865 -0.002579 -0.000968 2 H -0.000276 -0.000258 0.000015 0.000175 3 H 0.000151 0.000646 -0.000476 -0.000107 4 H 0.001205 0.000057 -0.000062 -0.000058 5 C -0.020239 0.010834 -0.005955 0.004309 6 C 0.003587 -0.012346 0.010883 -0.002836 7 H -0.005101 0.007430 -0.000501 -0.001125 8 H 0.014627 -0.012131 0.001922 0.003465 9 C -0.007354 0.020323 -0.013854 -0.092607 10 H 0.002325 -0.006454 -0.002507 -0.005334 11 C -0.001788 0.002673 0.001272 0.001270 12 H 0.000238 -0.000930 0.000112 -0.002872 13 H -0.000373 0.000923 0.000633 0.007618 14 H -0.000579 0.001054 0.000138 0.004167 15 C -0.004312 0.005842 -0.000858 -0.001768 16 H -0.000083 -0.001811 0.000355 0.000701 17 H -0.000421 -0.000449 0.000480 0.000292 18 H 0.002385 -0.000953 -0.000303 -0.000633 19 O 0.128894 -0.037606 -0.004462 0.008768 20 O -0.037606 0.333245 0.049309 -0.069162 21 H -0.004462 0.049309 -0.145385 0.030534 22 O 0.008768 -0.069162 0.030534 0.792759 Mulliken charges and spin densities: 1 2 1 C -1.377303 0.000884 2 H 0.279119 0.000331 3 H 0.231868 -0.000196 4 H 0.270701 0.000628 5 C 2.172339 -0.005438 6 C -1.035024 0.023092 7 H 0.359896 0.002389 8 H 0.323252 0.005626 9 C 0.858520 -0.072357 10 H 0.281706 -0.000087 11 C -1.157470 0.057651 12 H 0.277686 0.007150 13 H 0.257840 0.003189 14 H 0.246429 0.003823 15 C -1.319699 0.001096 16 H 0.353676 -0.002696 17 H 0.266412 -0.000495 18 H 0.223287 0.000845 19 O -0.553979 0.084165 20 O -0.482368 0.295102 21 H 0.286084 -0.081289 22 O -0.762970 0.676589 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.595616 0.001646 5 C 2.172339 -0.005438 6 C -0.351877 0.031106 9 C 1.140227 -0.072444 11 C -0.375516 0.071813 15 C -0.476324 -0.001251 19 O -0.553979 0.084165 20 O -0.196284 0.213813 22 O -0.762970 0.676589 Electronic spatial extent (au): = 1303.7662 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2097 Y= -3.5202 Z= 1.0561 Tot= 3.6812 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.5634 YY= -58.8879 ZZ= -55.9685 XY= -0.0638 XZ= -0.2171 YZ= 0.9082 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9099 YY= -2.4147 ZZ= 0.5048 XY= -0.0638 XZ= -0.2171 YZ= 0.9082 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.4908 YYY= 5.7167 ZZZ= -3.6877 XYY= -1.3403 XXY= -3.3593 XXZ= 2.5303 XZZ= -0.8674 YZZ= 2.8809 YYZ= 0.6058 XYZ= 0.4718 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -983.8299 YYYY= -438.2277 ZZZZ= -249.4181 XXXY= 11.2686 XXXZ= -3.3696 YYYX= -4.9660 YYYZ= -10.2739 ZZZX= -2.0662 ZZZY= 1.7867 XXYY= -251.6878 XXZZ= -211.3909 YYZZ= -114.8120 XXYZ= 3.8925 YYXZ= -0.2182 ZZXY= 0.4309 N-N= 5.192467826583D+02 E-N=-2.118564013422D+03 KE= 4.592875644856D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00083 -0.93265 -0.33279 -0.31110 2 H(1) -0.00014 -0.60674 -0.21650 -0.20239 3 H(1) -0.00003 -0.15124 -0.05397 -0.05045 4 H(1) 0.00017 0.74017 0.26411 0.24690 5 C(13) -0.00058 -0.64919 -0.23165 -0.21655 6 C(13) 0.01751 19.68759 7.02502 6.56707 7 H(1) 0.00182 8.14242 2.90542 2.71602 8 H(1) -0.00012 -0.54717 -0.19524 -0.18252 9 C(13) -0.01812 -20.36552 -7.26692 -6.79321 10 H(1) 0.00466 20.84640 7.43851 6.95361 11 C(13) 0.03520 39.57206 14.12030 13.19982 12 H(1) 0.00499 22.30236 7.95804 7.43927 13 H(1) -0.00050 -2.24635 -0.80155 -0.74930 14 H(1) -0.00084 -3.77102 -1.34559 -1.25788 15 C(13) 0.00184 2.06391 0.73645 0.68845 16 H(1) -0.00005 -0.22108 -0.07889 -0.07374 17 H(1) -0.00014 -0.63062 -0.22502 -0.21035 18 H(1) 0.00008 0.35558 0.12688 0.11861 19 O(17) 0.01587 -9.61753 -3.43177 -3.20806 20 O(17) -0.03131 18.98237 6.77338 6.33184 21 H(1) -0.02452 -109.59067 -39.10468 -36.55551 22 O(17) 0.00636 -3.85830 -1.37674 -1.28699 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001577 0.001601 -0.003177 2 Atom 0.000159 0.001470 -0.001629 3 Atom 0.000081 0.001064 -0.001145 4 Atom 0.001818 0.000372 -0.002191 5 Atom -0.000307 0.006616 -0.006308 6 Atom -0.011887 0.026556 -0.014669 7 Atom -0.002077 0.005461 -0.003384 8 Atom -0.002739 0.004837 -0.002098 9 Atom 0.008535 0.010386 -0.018921 10 Atom -0.006849 -0.003145 0.009994 11 Atom 0.016800 0.025130 -0.041930 12 Atom -0.003216 0.006356 -0.003140 13 Atom 0.010678 -0.002790 -0.007888 14 Atom -0.003649 0.003534 0.000116 15 Atom -0.000795 -0.001290 0.002085 16 Atom -0.001519 -0.002279 0.003798 17 Atom -0.000321 0.000614 -0.000294 18 Atom 0.001366 -0.001346 -0.000020 19 Atom 0.358044 -0.182011 -0.176033 20 Atom 0.840106 -0.262672 -0.577434 21 Atom 0.163014 -0.063935 -0.099080 22 Atom 1.885657 -0.990919 -0.894739 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002222 -0.000655 0.000528 2 Atom -0.001906 -0.000066 0.000098 3 Atom -0.002206 -0.001533 0.002174 4 Atom -0.002750 -0.000335 0.000395 5 Atom -0.005039 0.000419 -0.002494 6 Atom -0.007140 -0.000354 0.007163 7 Atom -0.002360 0.000535 -0.002221 8 Atom -0.003027 -0.001996 0.006456 9 Atom 0.009632 0.014672 -0.013187 10 Atom -0.000194 -0.000622 -0.011740 11 Atom 0.061951 0.002348 0.002886 12 Atom 0.001667 0.001138 -0.005915 13 Atom 0.005085 -0.006261 -0.002243 14 Atom 0.008181 0.004920 0.005676 15 Atom -0.002735 0.005318 -0.004323 16 Atom -0.000891 0.003365 -0.004254 17 Atom -0.001547 0.001581 -0.002246 18 Atom -0.002084 0.003092 -0.002092 19 Atom 0.183807 0.222585 0.039148 20 Atom 0.811537 0.401237 0.219212 21 Atom 0.089066 0.045518 0.004003 22 Atom 0.997976 1.143676 0.356670 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0033 -0.440 -0.157 -0.147 0.1069 -0.0587 0.9925 1 C(13) Bbb -0.0006 -0.085 -0.030 -0.028 0.7041 0.7093 -0.0339 Bcc 0.0039 0.525 0.187 0.175 -0.7020 0.7025 0.1172 Baa -0.0016 -0.871 -0.311 -0.290 0.0088 -0.0262 0.9996 2 H(1) Bbb -0.0012 -0.641 -0.229 -0.214 0.8142 0.5806 0.0081 Bcc 0.0028 1.512 0.539 0.504 -0.5806 0.8138 0.0264 Baa -0.0025 -1.334 -0.476 -0.445 0.1361 -0.4531 0.8810 3 H(1) Bbb -0.0017 -0.887 -0.317 -0.296 0.8243 0.5450 0.1530 Bcc 0.0042 2.221 0.792 0.741 -0.5495 0.7054 0.4477 Baa -0.0023 -1.203 -0.429 -0.401 -0.0641 -0.2136 0.9748 4 H(1) Bbb -0.0017 -0.921 -0.329 -0.307 0.6119 0.7632 0.2075 Bcc 0.0040 2.124 0.758 0.708 0.7883 -0.6098 -0.0817 Baa -0.0068 -0.916 -0.327 -0.306 0.1080 0.2203 0.9694 5 C(13) Bbb -0.0028 -0.376 -0.134 -0.125 0.8854 0.4222 -0.1946 Bcc 0.0096 1.292 0.461 0.431 -0.4522 0.8793 -0.1495 Baa -0.0161 -2.161 -0.771 -0.721 -0.2633 -0.2024 0.9432 6 C(13) Bbb -0.0129 -1.730 -0.617 -0.577 0.9494 0.1191 0.2905 Bcc 0.0290 3.891 1.389 1.298 -0.1711 0.9720 0.1608 Baa -0.0039 -2.087 -0.745 -0.696 0.0194 0.2352 0.9718 7 H(1) Bbb -0.0027 -1.466 -0.523 -0.489 0.9635 0.2552 -0.0810 Bcc 0.0067 3.552 1.268 1.185 -0.2670 0.9379 -0.2217 Baa -0.0060 -3.185 -1.137 -1.062 0.0681 -0.4976 0.8648 8 H(1) Bbb -0.0038 -2.016 -0.719 -0.672 0.9580 0.2747 0.0826 Bcc 0.0097 5.201 1.856 1.735 -0.2786 0.8228 0.4953 Baa -0.0314 -4.214 -1.504 -1.406 -0.3969 0.3582 0.8451 9 C(13) Bbb 0.0123 1.646 0.587 0.549 0.6200 -0.5744 0.5346 Bcc 0.0191 2.568 0.916 0.857 0.6769 0.7361 0.0059 Baa -0.0101 -5.389 -1.923 -1.798 0.1471 0.8521 0.5024 10 H(1) Bbb -0.0068 -3.621 -1.292 -1.208 0.9890 -0.1362 -0.0586 Bcc 0.0169 9.010 3.215 3.005 -0.0185 -0.5054 0.8627 Baa -0.0421 -5.650 -2.016 -1.885 0.1646 -0.1932 0.9672 11 C(13) Bbb -0.0411 -5.510 -1.966 -1.838 0.7120 -0.6554 -0.2521 Bcc 0.0832 11.160 3.982 3.723 0.6826 0.7302 0.0297 Baa -0.0068 -3.647 -1.301 -1.217 -0.4408 0.4131 0.7969 12 H(1) Bbb -0.0024 -1.302 -0.465 -0.434 0.8939 0.1209 0.4317 Bcc 0.0093 4.949 1.766 1.651 0.0820 0.9026 -0.4225 Baa -0.0099 -5.270 -1.881 -1.758 0.2636 0.1141 0.9579 13 H(1) Bbb -0.0045 -2.396 -0.855 -0.799 -0.3262 0.9450 -0.0228 Bcc 0.0144 7.666 2.736 2.557 0.9078 0.3064 -0.2863 Baa -0.0092 -4.887 -1.744 -1.630 0.8608 -0.4828 -0.1612 14 H(1) Bbb -0.0040 -2.126 -0.759 -0.709 -0.1250 -0.5075 0.8525 Bcc 0.0131 7.013 2.502 2.339 0.4934 0.7137 0.4972 Baa -0.0050 -0.673 -0.240 -0.224 -0.6625 0.3069 0.6833 15 C(13) Bbb -0.0037 -0.501 -0.179 -0.167 0.5297 0.8369 0.1377 Bcc 0.0087 1.174 0.419 0.391 0.5296 -0.4532 0.7170 Baa -0.0047 -2.524 -0.901 -0.842 -0.3292 0.7867 0.5223 16 H(1) Bbb -0.0026 -1.373 -0.490 -0.458 0.8725 0.4650 -0.1504 Bcc 0.0073 3.897 1.391 1.300 0.3611 -0.4062 0.8394 Baa -0.0022 -1.175 -0.419 -0.392 -0.2755 0.5024 0.8196 17 H(1) Bbb -0.0015 -0.782 -0.279 -0.261 0.8308 0.5533 -0.0599 Bcc 0.0037 1.957 0.698 0.653 -0.4836 0.6644 -0.5698 Baa -0.0029 -1.545 -0.551 -0.515 -0.1288 0.7310 0.6701 18 H(1) Bbb -0.0023 -1.212 -0.432 -0.404 0.7022 0.5444 -0.4589 Bcc 0.0052 2.757 0.984 0.920 0.7002 -0.4114 0.5834 Baa -0.2725 19.720 7.037 6.578 -0.4151 0.5200 0.7465 19 O(17) Bbb -0.2177 15.755 5.622 5.255 -0.0333 0.8113 -0.5837 Bcc 0.4903 -35.475 -12.658 -11.833 0.9092 0.2672 0.3194 Baa -0.6955 50.323 17.956 16.786 -0.3216 0.8320 -0.4520 20 O(17) Bbb -0.6813 49.302 17.592 16.445 -0.3958 0.3156 0.8624 Bcc 1.3768 -99.624 -35.548 -33.231 0.8602 0.4563 0.2278 Baa -0.1124 -59.988 -21.405 -20.010 -0.2871 0.4578 0.8414 21 H(1) Bbb -0.0879 -46.917 -16.741 -15.650 -0.2004 0.8303 -0.5201 Bcc 0.2004 106.905 38.146 35.660 0.9367 0.3179 0.1466 Baa -1.3052 94.441 33.699 31.502 -0.4173 0.3981 0.8169 22 O(17) Bbb -1.3026 94.254 33.632 31.440 -0.1020 0.8728 -0.4773 Bcc 2.6077 -188.695 -67.331 -62.942 0.9030 0.2825 0.3236 --------------------------------------------------------------------------------- 1\1\GINC-NODE131\FTS\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\30-Mar-2018\0 \\# opt=(ts,noeigentest,calcfc) freq int=ultrafine wb97xd/aug-cc-pvtz\ \M007\\0,2\C,2.123918182,-1.1742226137,-0.755563462\H,2.1107663821,-2. 2026981357,-0.3963409981\H,1.9082176089,-1.176904322,-1.8234528811\H,3 .1214617479,-0.7645442831,-0.6026721886\C,1.0918469183,-0.3491955243,- 0.0015163469\C,-0.3080131097,-0.9293099998,-0.2413207025\H,-0.33065906 25,-1.9196393627,0.2207255173\H,-0.4468260919,-1.0654638841,-1.3165201 188\C,-1.5098540335,-0.1425242471,0.2932074888\H,-1.4236510979,-0.0047 610947,1.3785611035\C,-2.8150721058,-0.8929666762,0.0180466768\H,-2.78 75474468,-1.856413589,0.527334711\H,-3.6673325286,-0.3247705877,0.3851 220936\H,-2.9367884989,-1.0599729214,-1.0516469663\C,1.4511819254,-0.2 458287089,1.4737995754\H,0.7476298305,0.3748576502,2.0220728554\H,1.45 67154212,-1.2417677815,1.9170128648\H,2.4440864016,0.1881797068,1.5841 684398\O,1.1945740475,0.943947172,-0.6473768562\O,0.4802076068,1.89849 01975,0.0423057679\H,-0.5283399622,1.7567219269,-0.27930191\O,-1.65347 81342,1.0952680785,-0.3250706638\\Version=EM64L-G09RevD.01\State=2-A\H F=-462.0059791\S2=0.758057\S2-1=0.\S2A=0.750034\RMSD=6.386e-09\RMSF=2. 540e-06\Dipole=-0.0839437,-1.3820721,0.4246584\Quadrupole=1.4194763,-1 .7861543,0.366678,-0.0520685,-0.1612011,0.68969\PG=C01 [X(C6H13O3)]\\@ ART, GLORY, FREEDOM FAIL, BUT NATURE STILL IS FAIR. -- BYRON Job cpu time: 12 days 7 hours 16 minutes 36.0 seconds. File lengths (MBytes): RWF= 1226 Int= 0 D2E= 0 Chk= 52 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 30 04:00:51 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "24-mha-16ooh-ts07-avtz.chk" ---- M007 ---- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,2.123918182,-1.1742226137,-0.755563462 H,0,2.1107663821,-2.2026981357,-0.3963409981 H,0,1.9082176089,-1.176904322,-1.8234528811 H,0,3.1214617479,-0.7645442831,-0.6026721886 C,0,1.0918469183,-0.3491955243,-0.0015163469 C,0,-0.3080131097,-0.9293099998,-0.2413207025 H,0,-0.3306590625,-1.9196393627,0.2207255173 H,0,-0.4468260919,-1.0654638841,-1.3165201188 C,0,-1.5098540335,-0.1425242471,0.2932074888 H,0,-1.4236510979,-0.0047610947,1.3785611035 C,0,-2.8150721058,-0.8929666762,0.0180466768 H,0,-2.7875474468,-1.856413589,0.527334711 H,0,-3.6673325286,-0.3247705877,0.3851220936 H,0,-2.9367884989,-1.0599729214,-1.0516469663 C,0,1.4511819254,-0.2458287089,1.4737995754 H,0,0.7476298305,0.3748576502,2.0220728554 H,0,1.4567154212,-1.2417677815,1.9170128648 H,0,2.4440864016,0.1881797068,1.5841684398 O,0,1.1945740475,0.943947172,-0.6473768562 O,0,0.4802076068,1.8984901975,0.0423057679 H,0,-0.5283399622,1.7567219269,-0.27930191 O,0,-1.6534781342,1.0952680785,-0.3250706638 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0895 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0895 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0892 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5213 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5342 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.522 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4491 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.093 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0926 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5327 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0975 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.5305 calculate D2E/DX2 analytically ! ! R13 R(9,22) 1.3911 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0901 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0881 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0895 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0867 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0901 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0892 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.3774 calculate D2E/DX2 analytically ! ! R21 R(20,21) 1.068 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.5708 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.6536 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.8967 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.654 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.6622 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.351 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 109.6624 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 110.9236 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 102.412 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 113.1184 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 109.4177 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 110.7746 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.1832 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 108.4729 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 117.8313 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 107.4837 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 107.5433 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 107.9104 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 110.3498 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 110.7511 calculate D2E/DX2 analytically ! ! A21 A(6,9,22) 112.5028 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 107.8386 calculate D2E/DX2 analytically ! ! A23 A(10,9,22) 109.632 calculate D2E/DX2 analytically ! ! A24 A(11,9,22) 105.5656 calculate D2E/DX2 analytically ! ! A25 A(9,11,12) 109.1365 calculate D2E/DX2 analytically ! ! A26 A(9,11,13) 110.565 calculate D2E/DX2 analytically ! ! A27 A(9,11,14) 110.3012 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 108.8859 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 109.029 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 108.8913 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 112.0253 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 109.4669 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 109.9078 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.6622 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.148 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.5546 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 111.0078 calculate D2E/DX2 analytically ! ! A38 A(19,20,21) 104.2995 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -60.8774 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 64.7838 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,19) -176.9892 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 59.0212 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,15) -175.3176 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,19) -57.0906 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 179.318 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,15) -55.0208 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,19) 63.2062 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) 65.9127 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,8) -49.8636 calculate D2E/DX2 analytically ! ! D12 D(1,5,6,9) -172.7528 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -58.4819 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -174.2583 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 62.8525 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 177.503 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 61.7267 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -61.1625 calculate D2E/DX2 analytically ! ! D19 D(1,5,15,16) 177.6136 calculate D2E/DX2 analytically ! ! D20 D(1,5,15,17) -61.7824 calculate D2E/DX2 analytically ! ! D21 D(1,5,15,18) 57.3585 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) -58.6818 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) 61.9221 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -178.937 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 64.5872 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) -174.8089 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -55.668 calculate D2E/DX2 analytically ! ! D28 D(1,5,19,20) -170.3509 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) 73.3609 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -52.0184 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) -58.268 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) -177.6036 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,22) 64.5198 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) 62.8808 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) -56.4548 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,22) -174.3314 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) 178.5585 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 59.2229 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,22) -58.6537 calculate D2E/DX2 analytically ! ! D40 D(6,9,11,12) 61.119 calculate D2E/DX2 analytically ! ! D41 D(6,9,11,13) -179.1372 calculate D2E/DX2 analytically ! ! D42 D(6,9,11,14) -58.6393 calculate D2E/DX2 analytically ! ! D43 D(10,9,11,12) -59.7172 calculate D2E/DX2 analytically ! ! D44 D(10,9,11,13) 60.0266 calculate D2E/DX2 analytically ! ! D45 D(10,9,11,14) -179.4755 calculate D2E/DX2 analytically ! ! D46 D(22,9,11,12) -176.8482 calculate D2E/DX2 analytically ! ! D47 D(22,9,11,13) -57.1045 calculate D2E/DX2 analytically ! ! D48 D(22,9,11,14) 63.3935 calculate D2E/DX2 analytically ! ! D49 D(5,19,20,21) -81.1143 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.123918 -1.174223 -0.755563 2 1 0 2.110766 -2.202698 -0.396341 3 1 0 1.908218 -1.176904 -1.823453 4 1 0 3.121462 -0.764544 -0.602672 5 6 0 1.091847 -0.349196 -0.001516 6 6 0 -0.308013 -0.929310 -0.241321 7 1 0 -0.330659 -1.919639 0.220726 8 1 0 -0.446826 -1.065464 -1.316520 9 6 0 -1.509854 -0.142524 0.293207 10 1 0 -1.423651 -0.004761 1.378561 11 6 0 -2.815072 -0.892967 0.018047 12 1 0 -2.787547 -1.856414 0.527335 13 1 0 -3.667333 -0.324771 0.385122 14 1 0 -2.936788 -1.059973 -1.051647 15 6 0 1.451182 -0.245829 1.473800 16 1 0 0.747630 0.374858 2.022073 17 1 0 1.456715 -1.241768 1.917013 18 1 0 2.444086 0.188180 1.584168 19 8 0 1.194574 0.943947 -0.647377 20 8 0 0.480208 1.898490 0.042306 21 1 0 -0.528340 1.756722 -0.279302 22 8 0 -1.653478 1.095268 -0.325071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089484 0.000000 3 H 1.089459 1.769160 0.000000 4 H 1.089176 1.769849 1.769833 0.000000 5 C 1.521324 2.151640 2.161253 2.157137 0.000000 6 C 2.497743 2.737890 2.734250 3.452393 1.534160 7 H 2.744765 2.534058 3.121360 3.732207 2.130542 8 H 2.633482 2.946406 2.411562 3.651412 2.147042 9 C 3.920283 4.222403 4.151314 4.758003 2.626485 10 H 4.302020 4.524744 4.767406 5.016035 2.889806 11 C 5.007115 5.113805 5.077520 5.970278 3.944627 12 H 5.121885 4.996656 5.295106 6.114367 4.195365 13 H 5.963331 6.125661 6.057284 6.874363 4.774921 14 H 5.070648 5.216614 4.907488 6.082043 4.223492 15 C 2.506900 2.786003 3.456538 2.714891 1.521960 16 H 3.465412 3.788227 4.306158 3.717876 2.176615 17 H 2.755428 2.588972 3.768175 3.057439 2.147223 18 H 2.726352 3.122470 3.709783 2.479676 2.152143 19 O 2.315605 3.286914 2.527935 2.575624 1.449105 20 O 3.574905 4.435186 3.870183 3.805781 2.329831 21 H 3.981424 4.759789 4.114289 4.447741 2.671527 22 O 4.427712 5.005117 4.482588 5.131863 3.118970 6 7 8 9 10 6 C 0.000000 7 H 1.093047 0.000000 8 H 1.092639 1.762451 0.000000 9 C 1.532701 2.133985 2.138474 0.000000 10 H 2.173351 2.490376 3.056590 1.097453 0.000000 11 C 2.520702 2.695820 2.723860 1.530513 2.139150 12 H 2.756527 2.476753 3.082917 2.150519 2.452227 13 H 3.470292 3.701894 3.716971 2.167112 2.474557 14 H 2.753936 3.024875 2.504017 2.164830 3.051060 15 C 2.550206 2.747143 3.472768 3.189389 2.886494 16 H 2.817479 3.110028 3.827199 2.890137 2.296231 17 H 2.805406 2.555701 3.756366 3.556067 3.180665 18 H 3.486437 3.741803 4.282872 4.172480 3.878001 19 O 2.435517 3.358581 2.679492 3.062524 3.443773 20 O 2.949269 3.907359 3.389812 2.861649 3.005432 21 H 2.695321 3.715473 3.007856 2.213204 2.579324 22 O 2.432325 3.337276 2.666035 1.391052 2.040893 11 12 13 14 15 11 C 0.000000 12 H 1.090120 0.000000 13 H 1.088090 1.772054 0.000000 14 H 1.089473 1.774760 1.771588 0.000000 15 C 4.554001 4.632128 5.233607 5.127865 0.000000 16 H 4.279760 4.439627 4.760355 5.008136 1.086665 17 H 4.687846 4.508077 5.426181 5.305551 1.090121 18 H 5.592885 5.715527 6.249022 6.120394 1.089222 19 O 4.460303 5.007920 5.129701 4.609478 2.445568 20 O 4.318760 5.001278 4.718315 4.650279 2.755008 21 H 3.512607 4.336984 3.824571 3.785619 3.316938 22 O 2.328112 3.274925 2.564467 2.611487 3.830586 16 17 18 19 20 16 H 0.000000 17 H 1.768422 0.000000 18 H 1.761980 1.769304 0.000000 19 O 2.765788 3.379669 2.666882 0.000000 20 O 2.512459 3.785408 3.026437 1.377365 0.000000 21 H 2.972200 4.213690 3.842937 1.940236 1.068035 22 O 3.434151 4.490209 4.610644 2.870223 2.309274 21 22 21 H 0.000000 22 O 1.305968 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 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 6 0 2.125648 -1.163687 -0.758981 2 1 0 2.113519 -2.194514 -0.406527 3 1 0 1.911004 -1.159648 -1.827079 4 1 0 3.122491 -0.753692 -0.602413 5 6 0 1.091730 -0.345001 -0.000565 6 6 0 -0.307115 -0.925393 -0.245562 7 1 0 -0.328891 -1.918763 0.209954 8 1 0 -0.444685 -1.054674 -1.321770 9 6 0 -1.510534 -0.143734 0.292920 10 1 0 -1.425586 -0.012981 1.379239 11 6 0 -2.814475 -0.894092 0.011543 12 1 0 -2.786163 -1.860823 0.514527 13 1 0 -3.667857 -0.329453 0.381491 14 1 0 -2.934913 -1.054237 -1.059344 15 6 0 1.449472 -0.250839 1.475755 16 1 0 0.744549 0.365298 2.027388 17 1 0 1.455901 -1.249657 1.912429 18 1 0 2.441685 0.183758 1.589956 19 8 0 1.193363 0.952488 -0.637825 20 8 0 0.477040 1.901532 0.057395 21 1 0 -0.530999 1.760534 -0.266140 22 8 0 -1.655205 1.097897 -0.317366 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3696453 1.2343552 1.0152898 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 519.2615166567 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 519.2467826583 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.77D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "24-mha-16ooh-ts07-avtz.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 = 0.7581 S= 0.5040 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) = -462.005979075 A.U. after 1 cycles NFock= 1 Conv=0.48D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7581 S= 0.5040 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7581, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 713 NBasis= 713 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 713 NOA= 37 NOB= 36 NVA= 676 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.13412478D+03 **** Warning!!: The largest beta MO coefficient is 0.13637536D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.16D-14 1.45D-09 XBig12= 1.18D+02 6.25D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.16D-14 1.45D-09 XBig12= 1.93D+01 3.74D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 1.25D+00 1.76D-01. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 2.07D-02 2.63D-02. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 2.88D-04 2.62D-03. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 4.16D-06 1.96D-04. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 4.53D-08 1.51D-05. 42 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 3.99D-10 1.24D-06. 5 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 3.47D-12 1.14D-07. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 5.84D-14 1.22D-08. 3 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 2.49D-15 4.03D-09. 3 vectors produced by pass 11 Test12= 7.16D-14 1.45D-09 XBig12= 3.24D-15 4.23D-09. 1 vectors produced by pass 12 Test12= 7.16D-14 1.45D-09 XBig12= 4.63D-16 2.13D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 519 with 69 vectors. Isotropic polarizability for W= 0.000000 102.74 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) 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) 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) 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) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.32684 -19.31955 -19.28986 -10.36013 -10.35131 Alpha occ. eigenvalues -- -10.29602 -10.29249 -10.28582 -10.28170 -1.26145 Alpha occ. eigenvalues -- -1.13789 -1.01522 -0.89841 -0.86983 -0.80393 Alpha occ. eigenvalues -- -0.80130 -0.70985 -0.67199 -0.63380 -0.60085 Alpha occ. eigenvalues -- -0.57845 -0.57106 -0.55430 -0.52046 -0.51364 Alpha occ. eigenvalues -- -0.50152 -0.49081 -0.47958 -0.47607 -0.46804 Alpha occ. eigenvalues -- -0.46106 -0.45587 -0.43313 -0.39900 -0.37864 Alpha occ. eigenvalues -- -0.37321 -0.35916 Alpha virt. eigenvalues -- 0.02657 0.03360 0.03584 0.04253 0.05143 Alpha virt. eigenvalues -- 0.05318 0.05779 0.06085 0.06600 0.07454 Alpha virt. eigenvalues -- 0.07738 0.08044 0.09631 0.10218 0.10806 Alpha virt. eigenvalues -- 0.10976 0.11457 0.11737 0.12023 0.12319 Alpha virt. eigenvalues -- 0.13020 0.13324 0.13717 0.14171 0.14332 Alpha virt. eigenvalues -- 0.14691 0.15142 0.15275 0.16203 0.16499 Alpha virt. eigenvalues -- 0.17215 0.17329 0.17785 0.18722 0.19281 Alpha virt. eigenvalues -- 0.19625 0.20178 0.21050 0.21748 0.22154 Alpha virt. eigenvalues -- 0.22344 0.23223 0.23766 0.24136 0.24211 Alpha virt. eigenvalues -- 0.24509 0.24777 0.25502 0.25728 0.26601 Alpha virt. eigenvalues -- 0.26999 0.27529 0.28016 0.28118 0.28751 Alpha virt. eigenvalues -- 0.29279 0.30071 0.30333 0.30739 0.31265 Alpha virt. eigenvalues -- 0.31735 0.31808 0.32853 0.33444 0.33652 Alpha virt. eigenvalues -- 0.33914 0.34785 0.35433 0.35713 0.36278 Alpha virt. eigenvalues -- 0.36342 0.37060 0.37480 0.38018 0.38450 Alpha virt. eigenvalues -- 0.38492 0.39183 0.39389 0.39474 0.39956 Alpha virt. eigenvalues -- 0.40404 0.41205 0.41273 0.41735 0.41938 Alpha virt. eigenvalues -- 0.42771 0.43009 0.43846 0.44084 0.44235 Alpha virt. eigenvalues -- 0.44605 0.45367 0.45656 0.46194 0.46598 Alpha virt. eigenvalues -- 0.47134 0.47614 0.47963 0.48394 0.48700 Alpha virt. eigenvalues -- 0.48991 0.49887 0.50222 0.50532 0.50817 Alpha virt. eigenvalues -- 0.51698 0.52254 0.52431 0.52706 0.53471 Alpha virt. eigenvalues -- 0.53554 0.54877 0.55526 0.56260 0.56702 Alpha virt. eigenvalues -- 0.57074 0.57533 0.58270 0.58408 0.58982 Alpha virt. eigenvalues -- 0.59715 0.60242 0.60720 0.61301 0.62035 Alpha virt. eigenvalues -- 0.62626 0.62942 0.63181 0.64239 0.64589 Alpha virt. eigenvalues -- 0.65396 0.65714 0.66119 0.66657 0.68627 Alpha virt. eigenvalues -- 0.69026 0.69604 0.70393 0.70703 0.71784 Alpha virt. eigenvalues -- 0.72517 0.73516 0.73710 0.74518 0.74875 Alpha virt. eigenvalues -- 0.75324 0.76456 0.76778 0.78033 0.78579 Alpha virt. eigenvalues -- 0.78881 0.79000 0.79305 0.80499 0.80776 Alpha virt. eigenvalues -- 0.81126 0.81879 0.82464 0.83646 0.84170 Alpha virt. eigenvalues -- 0.85024 0.85444 0.86124 0.86571 0.87819 Alpha virt. eigenvalues -- 0.88431 0.88826 0.88896 0.89700 0.90117 Alpha virt. eigenvalues -- 0.91139 0.91749 0.92416 0.92942 0.93081 Alpha virt. eigenvalues -- 0.93473 0.93746 0.94667 0.94919 0.95688 Alpha virt. eigenvalues -- 0.96244 0.96607 0.97039 0.97697 0.98375 Alpha virt. eigenvalues -- 0.98642 0.99561 1.00780 1.00939 1.02158 Alpha virt. eigenvalues -- 1.02513 1.03732 1.03902 1.04726 1.05841 Alpha virt. eigenvalues -- 1.06428 1.06635 1.07210 1.08374 1.08603 Alpha virt. eigenvalues -- 1.09302 1.09559 1.10145 1.10314 1.11994 Alpha virt. eigenvalues -- 1.12186 1.12347 1.13118 1.13632 1.14399 Alpha virt. eigenvalues -- 1.15329 1.16006 1.16825 1.18008 1.18510 Alpha virt. eigenvalues -- 1.18769 1.18890 1.20082 1.20482 1.21478 Alpha virt. eigenvalues -- 1.22133 1.22490 1.23480 1.24176 1.24795 Alpha virt. eigenvalues -- 1.25171 1.26384 1.27170 1.28058 1.28438 Alpha virt. eigenvalues -- 1.29623 1.29786 1.31509 1.32351 1.32499 Alpha virt. eigenvalues -- 1.33839 1.34018 1.34602 1.35054 1.35813 Alpha virt. eigenvalues -- 1.36643 1.37499 1.38288 1.38969 1.40065 Alpha virt. eigenvalues -- 1.40253 1.40838 1.41932 1.42496 1.43122 Alpha virt. eigenvalues -- 1.43470 1.45176 1.45603 1.46007 1.46647 Alpha virt. eigenvalues -- 1.47626 1.48169 1.48700 1.49925 1.50913 Alpha virt. eigenvalues -- 1.51402 1.52570 1.53289 1.54187 1.54657 Alpha virt. eigenvalues -- 1.55158 1.55894 1.56738 1.57282 1.57693 Alpha virt. eigenvalues -- 1.58386 1.58965 1.59219 1.59887 1.60463 Alpha virt. eigenvalues -- 1.60644 1.61017 1.61553 1.62108 1.63218 Alpha virt. eigenvalues -- 1.63781 1.64237 1.65052 1.65768 1.67423 Alpha virt. eigenvalues -- 1.67959 1.68468 1.68830 1.68979 1.70449 Alpha virt. eigenvalues -- 1.70912 1.71319 1.72295 1.73043 1.73202 Alpha virt. eigenvalues -- 1.74915 1.75528 1.76296 1.76594 1.77483 Alpha virt. eigenvalues -- 1.78143 1.79508 1.80097 1.80248 1.80786 Alpha virt. eigenvalues -- 1.81227 1.82141 1.83151 1.83630 1.84157 Alpha virt. eigenvalues -- 1.85101 1.86211 1.86397 1.87949 1.88354 Alpha virt. eigenvalues -- 1.89888 1.90548 1.91935 1.93183 1.93817 Alpha virt. eigenvalues -- 1.94801 1.95293 1.96223 1.97306 1.98065 Alpha virt. eigenvalues -- 1.98734 1.98965 2.00729 2.01783 2.02985 Alpha virt. eigenvalues -- 2.03895 2.04200 2.05765 2.06746 2.07980 Alpha virt. eigenvalues -- 2.08483 2.08724 2.10271 2.10960 2.11410 Alpha virt. eigenvalues -- 2.12499 2.12928 2.13912 2.14660 2.16452 Alpha virt. eigenvalues -- 2.17818 2.18609 2.19294 2.20792 2.21281 Alpha virt. eigenvalues -- 2.21475 2.22430 2.25055 2.25856 2.26961 Alpha virt. eigenvalues -- 2.27837 2.28529 2.29266 2.31876 2.33178 Alpha virt. eigenvalues -- 2.34366 2.34956 2.36749 2.38162 2.39035 Alpha virt. eigenvalues -- 2.41375 2.41830 2.42562 2.43160 2.43913 Alpha virt. eigenvalues -- 2.45988 2.47055 2.49512 2.49739 2.52422 Alpha virt. eigenvalues -- 2.53374 2.55092 2.57310 2.57985 2.59267 Alpha virt. eigenvalues -- 2.60831 2.63393 2.65623 2.66702 2.67796 Alpha virt. eigenvalues -- 2.70172 2.70959 2.73002 2.73232 2.75890 Alpha virt. eigenvalues -- 2.77059 2.78800 2.80275 2.84921 2.85732 Alpha virt. eigenvalues -- 2.88401 2.88915 2.90047 2.94691 2.94940 Alpha virt. eigenvalues -- 2.96650 2.98881 2.99826 3.01596 3.02910 Alpha virt. eigenvalues -- 3.05545 3.06831 3.10390 3.13414 3.15400 Alpha virt. eigenvalues -- 3.16793 3.17447 3.18913 3.22109 3.24698 Alpha virt. eigenvalues -- 3.25714 3.26553 3.29070 3.29329 3.29928 Alpha virt. eigenvalues -- 3.32081 3.33479 3.35339 3.36428 3.38276 Alpha virt. eigenvalues -- 3.38556 3.40118 3.40999 3.42231 3.44082 Alpha virt. eigenvalues -- 3.44221 3.45690 3.46603 3.48277 3.48935 Alpha virt. eigenvalues -- 3.50114 3.51397 3.53343 3.53572 3.54901 Alpha virt. eigenvalues -- 3.55383 3.55805 3.57033 3.57480 3.59012 Alpha virt. eigenvalues -- 3.60493 3.61205 3.62325 3.62498 3.65056 Alpha virt. eigenvalues -- 3.65317 3.66347 3.66937 3.68339 3.69319 Alpha virt. eigenvalues -- 3.70569 3.71611 3.72438 3.72611 3.74263 Alpha virt. eigenvalues -- 3.75010 3.76635 3.77235 3.77845 3.80046 Alpha virt. eigenvalues -- 3.81326 3.82692 3.83530 3.84452 3.85818 Alpha virt. eigenvalues -- 3.87302 3.88749 3.88971 3.90885 3.91358 Alpha virt. eigenvalues -- 3.92332 3.93866 3.95685 3.95843 3.96676 Alpha virt. eigenvalues -- 3.97791 4.00189 4.00598 4.01715 4.03307 Alpha virt. eigenvalues -- 4.04018 4.04694 4.06226 4.07433 4.07686 Alpha virt. eigenvalues -- 4.09849 4.10272 4.12277 4.14375 4.14706 Alpha virt. eigenvalues -- 4.15511 4.16116 4.18250 4.18619 4.19875 Alpha virt. eigenvalues -- 4.20279 4.21773 4.23131 4.24343 4.26015 Alpha virt. eigenvalues -- 4.28227 4.29175 4.31293 4.31843 4.33199 Alpha virt. eigenvalues -- 4.34677 4.37024 4.37532 4.38518 4.40127 Alpha virt. eigenvalues -- 4.40996 4.43346 4.44523 4.45290 4.47033 Alpha virt. eigenvalues -- 4.48362 4.50318 4.52230 4.53362 4.54205 Alpha virt. eigenvalues -- 4.54932 4.58708 4.58906 4.59624 4.60995 Alpha virt. eigenvalues -- 4.62382 4.63148 4.64529 4.65237 4.66906 Alpha virt. eigenvalues -- 4.67429 4.71191 4.71661 4.73409 4.74133 Alpha virt. eigenvalues -- 4.75621 4.76889 4.78614 4.80038 4.80803 Alpha virt. eigenvalues -- 4.81681 4.83634 4.85193 4.86280 4.88871 Alpha virt. eigenvalues -- 4.91180 4.91562 4.93687 4.94707 4.97310 Alpha virt. eigenvalues -- 4.99126 5.00318 5.01240 5.01824 5.03639 Alpha virt. eigenvalues -- 5.05151 5.05512 5.07943 5.09172 5.09736 Alpha virt. eigenvalues -- 5.11399 5.12155 5.13529 5.14557 5.16821 Alpha virt. eigenvalues -- 5.17083 5.19403 5.19690 5.21817 5.21964 Alpha virt. eigenvalues -- 5.23834 5.25037 5.26846 5.27867 5.29499 Alpha virt. eigenvalues -- 5.29876 5.31395 5.32883 5.34590 5.36180 Alpha virt. eigenvalues -- 5.38464 5.38565 5.41217 5.44067 5.45535 Alpha virt. eigenvalues -- 5.48332 5.50055 5.52717 5.53925 5.57029 Alpha virt. eigenvalues -- 5.57331 5.58766 5.60413 5.62350 5.66789 Alpha virt. eigenvalues -- 5.67316 5.68032 5.73507 5.75624 5.82103 Alpha virt. eigenvalues -- 5.84380 5.85182 5.87211 5.88089 5.88670 Alpha virt. eigenvalues -- 5.91630 5.94334 5.94417 5.98893 6.00490 Alpha virt. eigenvalues -- 6.02988 6.03521 6.07720 6.10059 6.11153 Alpha virt. eigenvalues -- 6.12979 6.29789 6.34077 6.37493 6.40240 Alpha virt. eigenvalues -- 6.43608 6.48487 6.53016 6.54271 6.57034 Alpha virt. eigenvalues -- 6.58473 6.59588 6.63367 6.65284 6.66560 Alpha virt. eigenvalues -- 6.67890 6.70505 6.74121 6.75394 6.77242 Alpha virt. eigenvalues -- 6.78573 6.81302 6.84616 6.87577 7.00536 Alpha virt. eigenvalues -- 7.02300 7.03380 7.05311 7.07242 7.11351 Alpha virt. eigenvalues -- 7.14059 7.18241 7.19894 7.24143 7.31921 Alpha virt. eigenvalues -- 7.37899 7.45505 7.46588 7.49461 7.53283 Alpha virt. eigenvalues -- 7.66864 7.79711 7.86256 7.98857 8.17285 Alpha virt. eigenvalues -- 8.49986 8.56158 15.06975 15.49859 15.93962 Alpha virt. eigenvalues -- 17.44965 17.67862 17.77212 18.12224 18.37167 Alpha virt. eigenvalues -- 19.63070 Beta occ. eigenvalues -- -19.32442 -19.31201 -19.27519 -10.36020 -10.35162 Beta occ. eigenvalues -- -10.29570 -10.29149 -10.28582 -10.28166 -1.24947 Beta occ. eigenvalues -- -1.10052 -1.00332 -0.89092 -0.86319 -0.80320 Beta occ. eigenvalues -- -0.79935 -0.70320 -0.66388 -0.61649 -0.59271 Beta occ. eigenvalues -- -0.57100 -0.56440 -0.54660 -0.50908 -0.50038 Beta occ. eigenvalues -- -0.49443 -0.48413 -0.47665 -0.47073 -0.45995 Beta occ. eigenvalues -- -0.45759 -0.43866 -0.42980 -0.37115 -0.36060 Beta occ. eigenvalues -- -0.34944 Beta virt. eigenvalues -- -0.09865 0.02673 0.03380 0.03587 0.04252 Beta virt. eigenvalues -- 0.05139 0.05325 0.05789 0.06109 0.06578 Beta virt. eigenvalues -- 0.07456 0.07754 0.08035 0.09638 0.10279 Beta virt. eigenvalues -- 0.10823 0.10993 0.11505 0.11770 0.12015 Beta virt. eigenvalues -- 0.12378 0.13123 0.13394 0.13749 0.14199 Beta virt. eigenvalues -- 0.14377 0.14832 0.15191 0.15323 0.16289 Beta virt. eigenvalues -- 0.16570 0.17257 0.17415 0.17842 0.18763 Beta virt. eigenvalues -- 0.19333 0.19651 0.20231 0.21116 0.21781 Beta virt. eigenvalues -- 0.22241 0.22421 0.23283 0.23827 0.24236 Beta virt. eigenvalues -- 0.24261 0.24656 0.24896 0.25537 0.25793 Beta virt. eigenvalues -- 0.26641 0.27038 0.27612 0.28051 0.28145 Beta virt. eigenvalues -- 0.28800 0.29329 0.30139 0.30348 0.30812 Beta virt. eigenvalues -- 0.31341 0.31820 0.31857 0.32892 0.33514 Beta virt. eigenvalues -- 0.33721 0.34013 0.34858 0.35454 0.35753 Beta virt. eigenvalues -- 0.36319 0.36373 0.37108 0.37514 0.38053 Beta virt. eigenvalues -- 0.38548 0.38590 0.39230 0.39418 0.39513 Beta virt. eigenvalues -- 0.40004 0.40679 0.41243 0.41400 0.41837 Beta virt. eigenvalues -- 0.42020 0.42954 0.43223 0.43930 0.44128 Beta virt. eigenvalues -- 0.44255 0.44681 0.45497 0.45701 0.46287 Beta virt. eigenvalues -- 0.46879 0.47190 0.47752 0.48011 0.48529 Beta virt. eigenvalues -- 0.48723 0.49024 0.50176 0.50349 0.50847 Beta virt. eigenvalues -- 0.50900 0.51736 0.52298 0.52487 0.52738 Beta virt. eigenvalues -- 0.53521 0.53593 0.55029 0.55569 0.56350 Beta virt. eigenvalues -- 0.56812 0.57140 0.57555 0.58293 0.58456 Beta virt. eigenvalues -- 0.59063 0.59758 0.60314 0.60779 0.61365 Beta virt. eigenvalues -- 0.62119 0.62858 0.63017 0.63244 0.64283 Beta virt. eigenvalues -- 0.64650 0.65439 0.65766 0.66210 0.66701 Beta virt. eigenvalues -- 0.68674 0.69077 0.69676 0.70502 0.70874 Beta virt. eigenvalues -- 0.71914 0.72592 0.73580 0.73766 0.74556 Beta virt. eigenvalues -- 0.74934 0.75363 0.76536 0.76828 0.78090 Beta virt. eigenvalues -- 0.78653 0.78935 0.79047 0.79334 0.80531 Beta virt. eigenvalues -- 0.80827 0.81179 0.81952 0.82495 0.83700 Beta virt. eigenvalues -- 0.84271 0.85101 0.85486 0.86203 0.86609 Beta virt. eigenvalues -- 0.87886 0.88470 0.88856 0.88973 0.89742 Beta virt. eigenvalues -- 0.90168 0.91217 0.91774 0.92457 0.92994 Beta virt. eigenvalues -- 0.93127 0.93544 0.93859 0.94888 0.95012 Beta virt. eigenvalues -- 0.95824 0.96296 0.96686 0.97142 0.97762 Beta virt. eigenvalues -- 0.98393 0.98697 0.99669 1.00881 1.01074 Beta virt. eigenvalues -- 1.02230 1.02644 1.03781 1.03981 1.04800 Beta virt. eigenvalues -- 1.05915 1.06493 1.06673 1.07295 1.08406 Beta virt. eigenvalues -- 1.08643 1.09327 1.09710 1.10174 1.10351 Beta virt. eigenvalues -- 1.12100 1.12254 1.12410 1.13153 1.13683 Beta virt. eigenvalues -- 1.14502 1.15414 1.16065 1.16866 1.18048 Beta virt. eigenvalues -- 1.18562 1.18848 1.19005 1.20172 1.20569 Beta virt. eigenvalues -- 1.21526 1.22202 1.22566 1.23538 1.24310 Beta virt. eigenvalues -- 1.24872 1.25267 1.26540 1.27278 1.28106 Beta virt. eigenvalues -- 1.28525 1.29673 1.29827 1.31534 1.32426 Beta virt. eigenvalues -- 1.32594 1.33909 1.34077 1.34641 1.35122 Beta virt. eigenvalues -- 1.35898 1.36716 1.37617 1.38405 1.39017 Beta virt. eigenvalues -- 1.40132 1.40325 1.40911 1.41977 1.42549 Beta virt. eigenvalues -- 1.43170 1.43538 1.45219 1.45703 1.46077 Beta virt. eigenvalues -- 1.46776 1.47732 1.48211 1.48775 1.50006 Beta virt. eigenvalues -- 1.51008 1.51467 1.52623 1.53332 1.54224 Beta virt. eigenvalues -- 1.54777 1.55259 1.55960 1.56783 1.57328 Beta virt. eigenvalues -- 1.57738 1.58443 1.59010 1.59245 1.59998 Beta virt. eigenvalues -- 1.60496 1.60741 1.61045 1.61645 1.62157 Beta virt. eigenvalues -- 1.63306 1.63826 1.64288 1.65120 1.65823 Beta virt. eigenvalues -- 1.67475 1.68022 1.68492 1.68882 1.69111 Beta virt. eigenvalues -- 1.70555 1.71004 1.71387 1.72423 1.73105 Beta virt. eigenvalues -- 1.73268 1.74961 1.75624 1.76361 1.76651 Beta virt. eigenvalues -- 1.77590 1.78278 1.79599 1.80144 1.80496 Beta virt. eigenvalues -- 1.80913 1.81446 1.82188 1.83219 1.83709 Beta virt. eigenvalues -- 1.84277 1.85251 1.86376 1.86496 1.88023 Beta virt. eigenvalues -- 1.88475 1.90239 1.90705 1.92019 1.93266 Beta virt. eigenvalues -- 1.93978 1.94940 1.95396 1.96370 1.97474 Beta virt. eigenvalues -- 1.98182 1.98863 1.99089 2.00922 2.01886 Beta virt. eigenvalues -- 2.03154 2.04008 2.04393 2.06058 2.06810 Beta virt. eigenvalues -- 2.08089 2.08667 2.08867 2.10386 2.11058 Beta virt. eigenvalues -- 2.11554 2.12764 2.13017 2.14029 2.14760 Beta virt. eigenvalues -- 2.16624 2.18050 2.18731 2.19386 2.20943 Beta virt. eigenvalues -- 2.21396 2.21739 2.22627 2.25351 2.26218 Beta virt. eigenvalues -- 2.27072 2.28092 2.28610 2.29428 2.32005 Beta virt. eigenvalues -- 2.33384 2.34564 2.35074 2.37151 2.38378 Beta virt. eigenvalues -- 2.39221 2.41530 2.42044 2.42866 2.43530 Beta virt. eigenvalues -- 2.44041 2.46215 2.47329 2.49695 2.50013 Beta virt. eigenvalues -- 2.52767 2.53783 2.55385 2.57634 2.58423 Beta virt. eigenvalues -- 2.59498 2.61189 2.64035 2.65920 2.67117 Beta virt. eigenvalues -- 2.68222 2.70567 2.71374 2.73374 2.73539 Beta virt. eigenvalues -- 2.76137 2.77560 2.79385 2.80702 2.85370 Beta virt. eigenvalues -- 2.86266 2.88870 2.89331 2.90534 2.95128 Beta virt. eigenvalues -- 2.95444 2.96994 2.99363 3.00002 3.01881 Beta virt. eigenvalues -- 3.03366 3.05967 3.07060 3.10752 3.13818 Beta virt. eigenvalues -- 3.15665 3.16958 3.17747 3.19119 3.22299 Beta virt. eigenvalues -- 3.24959 3.25912 3.26750 3.29263 3.29509 Beta virt. eigenvalues -- 3.30125 3.32295 3.33693 3.35688 3.36547 Beta virt. eigenvalues -- 3.38464 3.38672 3.40225 3.41105 3.42373 Beta virt. eigenvalues -- 3.44192 3.44283 3.45793 3.46812 3.48459 Beta virt. eigenvalues -- 3.49023 3.50213 3.51469 3.53433 3.53684 Beta virt. eigenvalues -- 3.55012 3.55528 3.55925 3.57162 3.57556 Beta virt. eigenvalues -- 3.59119 3.60626 3.61278 3.62403 3.62591 Beta virt. eigenvalues -- 3.65299 3.65408 3.66436 3.67021 3.68400 Beta virt. eigenvalues -- 3.69399 3.70692 3.71683 3.72491 3.72733 Beta virt. eigenvalues -- 3.74318 3.75107 3.76791 3.77375 3.77891 Beta virt. eigenvalues -- 3.80153 3.81456 3.82753 3.83620 3.84518 Beta virt. eigenvalues -- 3.85946 3.87573 3.88815 3.89024 3.90967 Beta virt. eigenvalues -- 3.91439 3.92453 3.93933 3.95739 3.95910 Beta virt. eigenvalues -- 3.96807 3.97882 4.00284 4.00644 4.01746 Beta virt. eigenvalues -- 4.03357 4.04078 4.04752 4.06293 4.07479 Beta virt. eigenvalues -- 4.07693 4.09931 4.10324 4.12269 4.14448 Beta virt. eigenvalues -- 4.14800 4.15626 4.16183 4.18328 4.18716 Beta virt. eigenvalues -- 4.19883 4.20352 4.22189 4.23277 4.24433 Beta virt. eigenvalues -- 4.26133 4.28296 4.29401 4.31423 4.32001 Beta virt. eigenvalues -- 4.33249 4.34837 4.37152 4.37776 4.38610 Beta virt. eigenvalues -- 4.40300 4.41100 4.43412 4.44617 4.45481 Beta virt. eigenvalues -- 4.47214 4.48482 4.50380 4.52263 4.53386 Beta virt. eigenvalues -- 4.54216 4.55052 4.58796 4.58982 4.59663 Beta virt. eigenvalues -- 4.61099 4.62832 4.63257 4.64578 4.65280 Beta virt. eigenvalues -- 4.66897 4.67579 4.71354 4.71827 4.73607 Beta virt. eigenvalues -- 4.74348 4.75910 4.76957 4.78904 4.80292 Beta virt. eigenvalues -- 4.81247 4.81735 4.84037 4.85407 4.86510 Beta virt. eigenvalues -- 4.88975 4.91263 4.91666 4.93748 4.95077 Beta virt. eigenvalues -- 4.97434 4.99249 5.00541 5.01394 5.01932 Beta virt. eigenvalues -- 5.03721 5.05212 5.05633 5.08091 5.09248 Beta virt. eigenvalues -- 5.09859 5.11647 5.12251 5.13637 5.14667 Beta virt. eigenvalues -- 5.16955 5.17201 5.19478 5.19826 5.21947 Beta virt. eigenvalues -- 5.22128 5.23943 5.25139 5.27047 5.28078 Beta virt. eigenvalues -- 5.29583 5.29964 5.31511 5.32987 5.34677 Beta virt. eigenvalues -- 5.36260 5.38566 5.38602 5.41370 5.44170 Beta virt. eigenvalues -- 5.45780 5.48370 5.50115 5.52864 5.54023 Beta virt. eigenvalues -- 5.57108 5.57404 5.58902 5.60503 5.62482 Beta virt. eigenvalues -- 5.67068 5.67423 5.68176 5.74702 5.76062 Beta virt. eigenvalues -- 5.82407 5.84430 5.85227 5.87284 5.88162 Beta virt. eigenvalues -- 5.88974 5.91826 5.94533 5.95070 5.99034 Beta virt. eigenvalues -- 6.00743 6.03256 6.03827 6.08296 6.10165 Beta virt. eigenvalues -- 6.11799 6.13154 6.30784 6.34588 6.37746 Beta virt. eigenvalues -- 6.40823 6.43954 6.49496 6.53421 6.55371 Beta virt. eigenvalues -- 6.57496 6.58605 6.61387 6.63720 6.66731 Beta virt. eigenvalues -- 6.67055 6.69954 6.70997 6.74926 6.75881 Beta virt. eigenvalues -- 6.78417 6.80179 6.82498 6.85536 6.90383 Beta virt. eigenvalues -- 7.03009 7.03783 7.04820 7.06740 7.09495 Beta virt. eigenvalues -- 7.12507 7.16246 7.19616 7.21758 7.27237 Beta virt. eigenvalues -- 7.33817 7.40250 7.47135 7.48058 7.50585 Beta virt. eigenvalues -- 7.55888 7.68853 7.80585 7.88239 8.00056 Beta virt. eigenvalues -- 8.21085 8.50389 8.58787 15.07970 15.51622 Beta virt. eigenvalues -- 15.94369 17.45019 17.67889 17.77305 18.12239 Beta virt. eigenvalues -- 18.37218 19.63098 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.057865 0.434546 0.492220 0.397476 -0.731457 -0.057852 2 H 0.434546 0.399041 -0.003156 -0.027374 -0.064978 -0.001362 3 H 0.492220 -0.003156 0.436454 -0.005219 -0.088345 -0.036166 4 H 0.397476 -0.027374 -0.005219 0.433068 -0.042466 -0.002432 5 C -0.731457 -0.064978 -0.088345 -0.042466 6.987551 -0.632865 6 C -0.057852 -0.001362 -0.036166 -0.002432 -0.632865 6.937007 7 H -0.010650 -0.014347 0.005034 -0.002997 0.002405 0.176603 8 H -0.124389 0.000992 -0.044533 -0.001864 -0.157920 0.414429 9 C -0.006827 0.009102 -0.001782 -0.001400 -0.051784 -0.091154 10 H 0.008878 0.003379 -0.000190 -0.000947 0.042198 -0.195945 11 C -0.010501 0.000011 -0.001416 -0.000180 -0.062348 0.107006 12 H -0.003157 -0.000284 -0.000266 -0.000008 0.001793 0.022652 13 H 0.000776 0.000079 -0.000100 0.000014 -0.015110 0.009412 14 H 0.000591 0.000103 0.000031 0.000060 0.012625 -0.017378 15 C -0.064285 -0.009083 -0.003115 -0.018156 -0.557161 -0.044905 16 H 0.029158 0.001543 0.001997 -0.001595 -0.125173 -0.048169 17 H -0.019549 -0.003740 -0.001973 0.002789 0.059555 -0.006632 18 H -0.035618 0.001854 -0.004782 -0.016663 -0.061225 0.040583 19 O 0.016286 -0.007349 0.028196 0.018869 -0.681179 0.260019 20 O 0.008833 0.001908 -0.005078 -0.001252 -0.048994 0.002915 21 H 0.006940 0.000716 0.000070 -0.000892 -0.019516 0.018846 22 O -0.011982 -0.000720 0.000253 0.000470 0.062055 0.180413 7 8 9 10 11 12 1 C -0.010650 -0.124389 -0.006827 0.008878 -0.010501 -0.003157 2 H -0.014347 0.000992 0.009102 0.003379 0.000011 -0.000284 3 H 0.005034 -0.044533 -0.001782 -0.000190 -0.001416 -0.000266 4 H -0.002997 -0.001864 -0.001400 -0.000947 -0.000180 -0.000008 5 C 0.002405 -0.157920 -0.051784 0.042198 -0.062348 0.001793 6 C 0.176603 0.414429 -0.091154 -0.195945 0.107006 0.022652 7 H 0.591730 -0.109487 0.023310 -0.007203 0.003999 -0.006724 8 H -0.109487 0.752217 -0.060700 0.037505 -0.056236 -0.000114 9 C 0.023310 -0.060700 5.792830 0.481456 -0.402278 -0.056344 10 H -0.007203 0.037505 0.481456 0.631239 -0.173659 -0.009941 11 C 0.003999 -0.056236 -0.402278 -0.173659 6.493553 0.415701 12 H -0.006724 -0.000114 -0.056344 -0.009941 0.415701 0.377974 13 H -0.001377 -0.007227 -0.051658 -0.044541 0.441296 -0.019221 14 H 0.012919 -0.035731 -0.012540 -0.009131 0.400429 -0.002922 15 C 0.015992 0.055443 -0.039429 -0.011899 -0.010824 0.002163 16 H -0.001066 -0.000166 -0.017031 -0.003013 -0.000201 0.000321 17 H -0.018463 0.009666 0.007282 -0.002986 -0.000915 0.000230 18 H 0.002046 0.005553 -0.001587 -0.001060 0.000378 0.000128 19 O -0.005241 0.027044 0.014458 0.008261 -0.001996 -0.001053 20 O -0.004025 -0.007342 0.037680 -0.028454 -0.001305 -0.000217 21 H -0.003055 0.019105 0.003844 0.028618 -0.006088 -0.000313 22 O -0.009296 -0.039499 -0.433968 -0.034272 0.023047 0.001917 13 14 15 16 17 18 1 C 0.000776 0.000591 -0.064285 0.029158 -0.019549 -0.035618 2 H 0.000079 0.000103 -0.009083 0.001543 -0.003740 0.001854 3 H -0.000100 0.000031 -0.003115 0.001997 -0.001973 -0.004782 4 H 0.000014 0.000060 -0.018156 -0.001595 0.002789 -0.016663 5 C -0.015110 0.012625 -0.557161 -0.125173 0.059555 -0.061225 6 C 0.009412 -0.017378 -0.044905 -0.048169 -0.006632 0.040583 7 H -0.001377 0.012919 0.015992 -0.001066 -0.018463 0.002046 8 H -0.007227 -0.035731 0.055443 -0.000166 0.009666 0.005553 9 C -0.051658 -0.012540 -0.039429 -0.017031 0.007282 -0.001587 10 H -0.044541 -0.009131 -0.011899 -0.003013 -0.002986 -0.001060 11 C 0.441296 0.400429 -0.010824 -0.000201 -0.000915 0.000378 12 H -0.019221 -0.002922 0.002163 0.000321 0.000230 0.000128 13 H 0.418010 -0.005445 -0.001278 -0.000197 -0.000287 -0.000024 14 H -0.005445 0.395252 -0.003138 -0.000115 -0.000513 -0.000162 15 C -0.001278 -0.003138 6.646991 0.442753 0.353175 0.455906 16 H -0.000197 -0.000115 0.442753 0.403397 -0.023408 -0.010303 17 H -0.000287 -0.000513 0.353175 -0.023408 0.383571 0.003432 18 H -0.000024 -0.000162 0.455906 -0.010303 0.003432 0.408821 19 O 0.001507 -0.001419 0.131587 0.016174 -0.010000 -0.008638 20 O -0.000078 0.001192 -0.012084 -0.011829 0.006394 -0.005269 21 H -0.005572 -0.002948 0.000583 -0.002555 -0.002322 0.003555 22 O 0.023183 0.021813 -0.009538 -0.004197 -0.001720 -0.000210 19 20 21 22 1 C 0.016286 0.008833 0.006940 -0.011982 2 H -0.007349 0.001908 0.000716 -0.000720 3 H 0.028196 -0.005078 0.000070 0.000253 4 H 0.018869 -0.001252 -0.000892 0.000470 5 C -0.681179 -0.048994 -0.019516 0.062055 6 C 0.260019 0.002915 0.018846 0.180413 7 H -0.005241 -0.004025 -0.003055 -0.009296 8 H 0.027044 -0.007342 0.019105 -0.039499 9 C 0.014458 0.037680 0.003844 -0.433968 10 H 0.008261 -0.028454 0.028618 -0.034272 11 C -0.001996 -0.001305 -0.006088 0.023047 12 H -0.001053 -0.000217 -0.000313 0.001917 13 H 0.001507 -0.000078 -0.005572 0.023183 14 H -0.001419 0.001192 -0.002948 0.021813 15 C 0.131587 -0.012084 0.000583 -0.009538 16 H 0.016174 -0.011829 -0.002555 -0.004197 17 H -0.010000 0.006394 -0.002322 -0.001720 18 H -0.008638 -0.005269 0.003555 -0.000210 19 O 8.977114 -0.273790 0.026236 0.018893 20 O -0.273790 8.934391 0.085464 -0.196693 21 H 0.026236 0.085464 0.599539 -0.036339 22 O 0.018893 -0.196693 -0.036339 9.209362 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.011284 -0.003589 0.000652 0.002822 -0.019865 0.003294 2 H -0.003589 0.001832 -0.000650 -0.000628 0.005575 -0.003399 3 H 0.000652 -0.000650 0.001414 -0.000708 -0.002811 0.003395 4 H 0.002822 -0.000628 -0.000708 0.001757 -0.005246 0.001216 5 C -0.019865 0.005575 -0.002811 -0.005246 0.046664 -0.003109 6 C 0.003294 -0.003399 0.003395 0.001216 -0.003109 -0.006546 7 H 0.012058 -0.003976 0.002451 0.000614 -0.015501 0.005420 8 H -0.010858 0.003868 -0.003431 -0.000415 0.001318 -0.007610 9 C -0.000962 0.000968 -0.000341 -0.000373 0.000993 0.015268 10 H -0.002245 0.000410 -0.000514 -0.000012 -0.002555 0.009952 11 C 0.000770 -0.000366 0.000309 0.000052 0.002263 -0.004762 12 H -0.000382 0.000123 -0.000098 -0.000016 0.001720 -0.003433 13 H 0.000211 -0.000066 0.000090 0.000005 0.000774 -0.001131 14 H 0.000383 -0.000131 0.000159 0.000015 -0.000084 0.002887 15 C 0.000975 0.000668 -0.000483 0.000678 -0.003181 0.014081 16 H 0.000460 0.000125 -0.000041 0.000096 0.001822 -0.002011 17 H -0.000234 0.000275 -0.000101 -0.000143 0.001567 -0.002246 18 H 0.000215 -0.000366 0.000298 -0.000228 -0.004729 0.002537 19 O 0.004578 -0.000276 0.000151 0.001205 -0.020239 0.003587 20 O 0.004865 -0.000258 0.000646 0.000057 0.010834 -0.012346 21 H -0.002579 0.000015 -0.000476 -0.000062 -0.005955 0.010883 22 O -0.000968 0.000175 -0.000107 -0.000058 0.004309 -0.002836 7 8 9 10 11 12 1 C 0.012058 -0.010858 -0.000962 -0.002245 0.000770 -0.000382 2 H -0.003976 0.003868 0.000968 0.000410 -0.000366 0.000123 3 H 0.002451 -0.003431 -0.000341 -0.000514 0.000309 -0.000098 4 H 0.000614 -0.000415 -0.000373 -0.000012 0.000052 -0.000016 5 C -0.015501 0.001318 0.000993 -0.002555 0.002263 0.001720 6 C 0.005420 -0.007610 0.015268 0.009952 -0.004762 -0.003433 7 H 0.063852 -0.057651 0.001150 -0.021532 0.013252 -0.002707 8 H -0.057651 0.080555 -0.008721 0.015333 -0.009244 0.003969 9 C 0.001150 -0.008721 0.051338 -0.003468 -0.017241 0.005519 10 H -0.021532 0.015333 -0.003468 0.027174 -0.005055 0.006725 11 C 0.013252 -0.009244 -0.017241 -0.005055 0.061242 -0.001878 12 H -0.002707 0.003969 0.005519 0.006725 -0.001878 0.006280 13 H 0.003501 -0.003425 -0.005859 -0.007744 0.004880 -0.003662 14 H 0.004928 -0.007863 -0.012586 -0.005096 0.009443 -0.001986 15 C -0.002509 0.001148 -0.002647 -0.001689 0.000710 0.000361 16 H -0.001036 0.000368 -0.002415 0.001530 0.000036 0.000053 17 H -0.002362 0.001063 0.000681 0.000837 -0.000194 0.000083 18 H 0.001733 -0.000661 -0.000170 -0.000168 0.000007 -0.000072 19 O -0.005101 0.014627 -0.007355 0.002325 -0.001788 0.000238 20 O 0.007430 -0.012131 0.020323 -0.006454 0.002673 -0.000930 21 H -0.000501 0.001922 -0.013854 -0.002507 0.001272 0.000112 22 O -0.001125 0.003465 -0.092607 -0.005334 0.001269 -0.002872 13 14 15 16 17 18 1 C 0.000211 0.000383 0.000975 0.000460 -0.000234 0.000215 2 H -0.000066 -0.000131 0.000668 0.000125 0.000275 -0.000366 3 H 0.000090 0.000159 -0.000483 -0.000041 -0.000101 0.000298 4 H 0.000005 0.000015 0.000678 0.000096 -0.000143 -0.000228 5 C 0.000774 -0.000084 -0.003181 0.001822 0.001567 -0.004729 6 C -0.001131 0.002887 0.014081 -0.002011 -0.002246 0.002537 7 H 0.003501 0.004928 -0.002509 -0.001036 -0.002362 0.001733 8 H -0.003425 -0.007863 0.001148 0.000368 0.001063 -0.000661 9 C -0.005859 -0.012586 -0.002647 -0.002415 0.000681 -0.000170 10 H -0.007744 -0.005096 -0.001689 0.001530 0.000837 -0.000168 11 C 0.004880 0.009443 0.000710 0.000036 -0.000194 0.000007 12 H -0.003662 -0.001986 0.000361 0.000053 0.000083 -0.000072 13 H 0.003455 0.003688 -0.000228 -0.000051 -0.000067 0.000018 14 H 0.003688 0.005501 -0.000203 0.000035 -0.000066 0.000016 15 C -0.000228 -0.000203 -0.003566 -0.002322 0.001583 -0.001183 16 H -0.000051 0.000035 -0.002322 0.003565 0.000047 -0.002120 17 H -0.000067 -0.000066 0.001583 0.000047 0.000214 -0.001331 18 H 0.000018 0.000016 -0.001183 -0.002120 -0.001331 0.006553 19 O -0.000373 -0.000579 -0.004312 -0.000083 -0.000421 0.002385 20 O 0.000923 0.001054 0.005842 -0.001811 -0.000449 -0.000953 21 H 0.000633 0.000138 -0.000858 0.000355 0.000480 -0.000303 22 O 0.007618 0.004167 -0.001768 0.000701 0.000292 -0.000633 19 20 21 22 1 C 0.004578 0.004865 -0.002579 -0.000968 2 H -0.000276 -0.000258 0.000015 0.000175 3 H 0.000151 0.000646 -0.000476 -0.000107 4 H 0.001205 0.000057 -0.000062 -0.000058 5 C -0.020239 0.010834 -0.005955 0.004309 6 C 0.003587 -0.012346 0.010883 -0.002836 7 H -0.005101 0.007430 -0.000501 -0.001125 8 H 0.014627 -0.012131 0.001922 0.003465 9 C -0.007355 0.020323 -0.013854 -0.092607 10 H 0.002325 -0.006454 -0.002507 -0.005334 11 C -0.001788 0.002673 0.001272 0.001269 12 H 0.000238 -0.000930 0.000112 -0.002872 13 H -0.000373 0.000923 0.000633 0.007618 14 H -0.000579 0.001054 0.000138 0.004167 15 C -0.004312 0.005842 -0.000858 -0.001768 16 H -0.000083 -0.001811 0.000355 0.000701 17 H -0.000421 -0.000449 0.000480 0.000292 18 H 0.002385 -0.000953 -0.000303 -0.000633 19 O 0.128894 -0.037606 -0.004462 0.008768 20 O -0.037606 0.333245 0.049309 -0.069162 21 H -0.004462 0.049309 -0.145385 0.030534 22 O 0.008768 -0.069162 0.030534 0.792759 Mulliken charges and spin densities: 1 2 1 C -1.377303 0.000884 2 H 0.279119 0.000331 3 H 0.231868 -0.000196 4 H 0.270701 0.000628 5 C 2.172339 -0.005438 6 C -1.035024 0.023092 7 H 0.359896 0.002389 8 H 0.323252 0.005626 9 C 0.858520 -0.072357 10 H 0.281706 -0.000087 11 C -1.157470 0.057651 12 H 0.277686 0.007150 13 H 0.257839 0.003189 14 H 0.246429 0.003823 15 C -1.319699 0.001096 16 H 0.353676 -0.002696 17 H 0.266412 -0.000495 18 H 0.223287 0.000845 19 O -0.553979 0.084165 20 O -0.482368 0.295102 21 H 0.286084 -0.081289 22 O -0.762970 0.676588 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.595616 0.001646 5 C 2.172339 -0.005438 6 C -0.351877 0.031106 9 C 1.140227 -0.072444 11 C -0.375516 0.071813 15 C -0.476324 -0.001251 19 O -0.553979 0.084165 20 O -0.196284 0.213813 22 O -0.762970 0.676588 APT charges: 1 1 C 0.024745 2 H 0.000656 3 H 0.003596 4 H 0.004388 5 C 0.435451 6 C -0.040788 7 H 0.029614 8 H -0.018974 9 C 0.170738 10 H -0.020493 11 C 0.157568 12 H -0.030202 13 H 0.006539 14 H -0.001850 15 C -0.021273 16 H 0.009255 17 H 0.003833 18 H 0.005617 19 O -0.475920 20 O 0.290617 21 H -0.512084 22 O -0.021033 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.033385 5 C 0.435451 6 C -0.030148 9 C 0.150246 11 C 0.132054 15 C -0.002568 19 O -0.475920 20 O -0.221467 22 O -0.021033 Electronic spatial extent (au): = 1303.7662 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2097 Y= -3.5202 Z= 1.0561 Tot= 3.6812 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.5634 YY= -58.8879 ZZ= -55.9685 XY= -0.0638 XZ= -0.2171 YZ= 0.9082 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9099 YY= -2.4147 ZZ= 0.5048 XY= -0.0638 XZ= -0.2171 YZ= 0.9082 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.4908 YYY= 5.7167 ZZZ= -3.6877 XYY= -1.3403 XXY= -3.3593 XXZ= 2.5303 XZZ= -0.8674 YZZ= 2.8809 YYZ= 0.6058 XYZ= 0.4718 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -983.8299 YYYY= -438.2277 ZZZZ= -249.4181 XXXY= 11.2686 XXXZ= -3.3696 YYYX= -4.9660 YYYZ= -10.2739 ZZZX= -2.0662 ZZZY= 1.7867 XXYY= -251.6878 XXZZ= -211.3909 YYZZ= -114.8120 XXYZ= 3.8925 YYXZ= -0.2182 ZZXY= 0.4309 N-N= 5.192467826583D+02 E-N=-2.118564011815D+03 KE= 4.592875637354D+02 Exact polarizability: 138.409 7.873 90.203 -0.288 1.127 79.608 Approx polarizability: 121.064 4.817 101.314 -1.327 0.370 90.304 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00083 -0.93265 -0.33279 -0.31110 2 H(1) -0.00014 -0.60674 -0.21650 -0.20239 3 H(1) -0.00003 -0.15124 -0.05397 -0.05045 4 H(1) 0.00017 0.74018 0.26411 0.24690 5 C(13) -0.00058 -0.64921 -0.23165 -0.21655 6 C(13) 0.01751 19.68775 7.02508 6.56713 7 H(1) 0.00182 8.14248 2.90544 2.71604 8 H(1) -0.00012 -0.54719 -0.19525 -0.18252 9 C(13) -0.01812 -20.36553 -7.26693 -6.79321 10 H(1) 0.00466 20.84612 7.43842 6.95352 11 C(13) 0.03520 39.57205 14.12029 13.19981 12 H(1) 0.00499 22.30238 7.95804 7.43927 13 H(1) -0.00050 -2.24636 -0.80156 -0.74930 14 H(1) -0.00084 -3.77102 -1.34560 -1.25788 15 C(13) 0.00184 2.06390 0.73645 0.68844 16 H(1) -0.00005 -0.22108 -0.07889 -0.07374 17 H(1) -0.00014 -0.63062 -0.22502 -0.21035 18 H(1) 0.00008 0.35558 0.12688 0.11861 19 O(17) 0.01587 -9.61757 -3.43179 -3.20808 20 O(17) -0.03131 18.98235 6.77337 6.33183 21 H(1) -0.02452 -109.59074 -39.10470 -36.55554 22 O(17) 0.00636 -3.85828 -1.37673 -1.28698 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001577 0.001601 -0.003177 2 Atom 0.000159 0.001470 -0.001629 3 Atom 0.000081 0.001064 -0.001145 4 Atom 0.001818 0.000372 -0.002191 5 Atom -0.000307 0.006616 -0.006308 6 Atom -0.011887 0.026556 -0.014669 7 Atom -0.002077 0.005461 -0.003384 8 Atom -0.002739 0.004837 -0.002098 9 Atom 0.008535 0.010386 -0.018921 10 Atom -0.006849 -0.003145 0.009994 11 Atom 0.016800 0.025130 -0.041930 12 Atom -0.003216 0.006356 -0.003140 13 Atom 0.010678 -0.002790 -0.007888 14 Atom -0.003649 0.003534 0.000116 15 Atom -0.000795 -0.001290 0.002085 16 Atom -0.001519 -0.002279 0.003798 17 Atom -0.000321 0.000614 -0.000294 18 Atom 0.001366 -0.001346 -0.000020 19 Atom 0.358044 -0.182011 -0.176033 20 Atom 0.840106 -0.262672 -0.577434 21 Atom 0.163014 -0.063934 -0.099080 22 Atom 1.885664 -0.990920 -0.894743 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002222 -0.000655 0.000528 2 Atom -0.001906 -0.000066 0.000098 3 Atom -0.002206 -0.001533 0.002174 4 Atom -0.002750 -0.000335 0.000395 5 Atom -0.005039 0.000419 -0.002494 6 Atom -0.007140 -0.000354 0.007163 7 Atom -0.002360 0.000535 -0.002221 8 Atom -0.003027 -0.001996 0.006456 9 Atom 0.009632 0.014671 -0.013187 10 Atom -0.000194 -0.000622 -0.011740 11 Atom 0.061951 0.002348 0.002886 12 Atom 0.001667 0.001138 -0.005915 13 Atom 0.005085 -0.006261 -0.002243 14 Atom 0.008181 0.004920 0.005676 15 Atom -0.002735 0.005318 -0.004323 16 Atom -0.000891 0.003365 -0.004254 17 Atom -0.001547 0.001581 -0.002246 18 Atom -0.002084 0.003092 -0.002092 19 Atom 0.183807 0.222585 0.039148 20 Atom 0.811536 0.401237 0.219212 21 Atom 0.089066 0.045518 0.004003 22 Atom 0.997973 1.143670 0.356667 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0033 -0.440 -0.157 -0.147 0.1070 -0.0587 0.9925 1 C(13) Bbb -0.0006 -0.085 -0.030 -0.028 0.7041 0.7093 -0.0339 Bcc 0.0039 0.525 0.187 0.175 -0.7020 0.7025 0.1172 Baa -0.0016 -0.871 -0.311 -0.290 0.0088 -0.0262 0.9996 2 H(1) Bbb -0.0012 -0.641 -0.229 -0.214 0.8142 0.5806 0.0081 Bcc 0.0028 1.512 0.539 0.504 -0.5806 0.8138 0.0264 Baa -0.0025 -1.334 -0.476 -0.445 0.1361 -0.4531 0.8810 3 H(1) Bbb -0.0017 -0.887 -0.317 -0.296 0.8243 0.5450 0.1530 Bcc 0.0042 2.221 0.792 0.741 -0.5495 0.7054 0.4477 Baa -0.0023 -1.203 -0.429 -0.401 -0.0641 -0.2136 0.9748 4 H(1) Bbb -0.0017 -0.921 -0.329 -0.307 0.6119 0.7632 0.2075 Bcc 0.0040 2.124 0.758 0.708 0.7883 -0.6098 -0.0817 Baa -0.0068 -0.916 -0.327 -0.306 0.1080 0.2203 0.9694 5 C(13) Bbb -0.0028 -0.376 -0.134 -0.125 0.8854 0.4222 -0.1946 Bcc 0.0096 1.292 0.461 0.431 -0.4522 0.8793 -0.1495 Baa -0.0161 -2.161 -0.771 -0.721 -0.2633 -0.2024 0.9432 6 C(13) Bbb -0.0129 -1.730 -0.617 -0.577 0.9494 0.1191 0.2905 Bcc 0.0290 3.891 1.389 1.298 -0.1711 0.9720 0.1608 Baa -0.0039 -2.087 -0.745 -0.696 0.0194 0.2352 0.9718 7 H(1) Bbb -0.0027 -1.466 -0.523 -0.489 0.9635 0.2552 -0.0810 Bcc 0.0067 3.552 1.268 1.185 -0.2670 0.9379 -0.2217 Baa -0.0060 -3.185 -1.137 -1.062 0.0681 -0.4976 0.8648 8 H(1) Bbb -0.0038 -2.016 -0.719 -0.672 0.9580 0.2747 0.0826 Bcc 0.0097 5.201 1.856 1.735 -0.2786 0.8228 0.4953 Baa -0.0314 -4.214 -1.504 -1.406 -0.3969 0.3582 0.8451 9 C(13) Bbb 0.0123 1.646 0.587 0.549 0.6200 -0.5743 0.5346 Bcc 0.0191 2.568 0.916 0.857 0.6769 0.7361 0.0059 Baa -0.0101 -5.389 -1.923 -1.798 0.1471 0.8521 0.5024 10 H(1) Bbb -0.0068 -3.621 -1.292 -1.208 0.9890 -0.1362 -0.0586 Bcc 0.0169 9.009 3.215 3.005 -0.0185 -0.5054 0.8627 Baa -0.0421 -5.650 -2.016 -1.885 0.1646 -0.1932 0.9672 11 C(13) Bbb -0.0411 -5.510 -1.966 -1.838 0.7120 -0.6554 -0.2521 Bcc 0.0832 11.160 3.982 3.723 0.6826 0.7302 0.0297 Baa -0.0068 -3.647 -1.301 -1.217 -0.4408 0.4131 0.7969 12 H(1) Bbb -0.0024 -1.302 -0.465 -0.434 0.8939 0.1209 0.4317 Bcc 0.0093 4.949 1.766 1.651 0.0820 0.9026 -0.4225 Baa -0.0099 -5.270 -1.881 -1.758 0.2636 0.1141 0.9579 13 H(1) Bbb -0.0045 -2.396 -0.855 -0.799 -0.3262 0.9450 -0.0228 Bcc 0.0144 7.666 2.736 2.557 0.9078 0.3064 -0.2863 Baa -0.0092 -4.887 -1.744 -1.630 0.8608 -0.4828 -0.1612 14 H(1) Bbb -0.0040 -2.126 -0.759 -0.709 -0.1250 -0.5075 0.8525 Bcc 0.0131 7.013 2.502 2.339 0.4934 0.7137 0.4972 Baa -0.0050 -0.673 -0.240 -0.224 -0.6625 0.3069 0.6833 15 C(13) Bbb -0.0037 -0.501 -0.179 -0.167 0.5297 0.8369 0.1378 Bcc 0.0087 1.174 0.419 0.391 0.5296 -0.4532 0.7170 Baa -0.0047 -2.524 -0.901 -0.842 -0.3292 0.7867 0.5223 16 H(1) Bbb -0.0026 -1.373 -0.490 -0.458 0.8725 0.4650 -0.1504 Bcc 0.0073 3.897 1.391 1.300 0.3611 -0.4062 0.8394 Baa -0.0022 -1.175 -0.419 -0.392 -0.2755 0.5024 0.8196 17 H(1) Bbb -0.0015 -0.782 -0.279 -0.261 0.8308 0.5533 -0.0599 Bcc 0.0037 1.957 0.698 0.653 -0.4836 0.6644 -0.5698 Baa -0.0029 -1.545 -0.551 -0.515 -0.1288 0.7310 0.6701 18 H(1) Bbb -0.0023 -1.212 -0.432 -0.404 0.7022 0.5444 -0.4589 Bcc 0.0052 2.757 0.984 0.920 0.7002 -0.4114 0.5834 Baa -0.2725 19.720 7.037 6.578 -0.4151 0.5200 0.7465 19 O(17) Bbb -0.2177 15.755 5.622 5.255 -0.0333 0.8113 -0.5837 Bcc 0.4903 -35.475 -12.658 -11.833 0.9092 0.2672 0.3194 Baa -0.6955 50.323 17.956 16.786 -0.3216 0.8320 -0.4520 20 O(17) Bbb -0.6813 49.302 17.592 16.445 -0.3958 0.3156 0.8624 Bcc 1.3768 -99.624 -35.548 -33.231 0.8602 0.4563 0.2278 Baa -0.1124 -59.988 -21.405 -20.010 -0.2871 0.4578 0.8414 21 H(1) Bbb -0.0879 -46.917 -16.741 -15.650 -0.2004 0.8303 -0.5201 Bcc 0.2004 106.905 38.146 35.660 0.9367 0.3179 0.1466 Baa -1.3052 94.441 33.699 31.502 -0.4173 0.3981 0.8169 22 O(17) Bbb -1.3026 94.254 33.632 31.440 -0.1020 0.8728 -0.4774 Bcc 2.6077 -188.695 -67.331 -62.942 0.9030 0.2825 0.3236 --------------------------------------------------------------------------------- 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 ----1645.0026 -0.0013 -0.0011 -0.0007 1.0392 9.5995 Low frequencies --- 11.1912 96.9481 138.0956 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 51.3902431 9.6101009 5.0324232 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 -- -1645.0022 96.9278 138.0937 Red. masses -- 1.1522 4.2147 2.3350 Frc consts -- 1.8370 0.0233 0.0262 IR Inten -- 4107.7926 0.8954 0.3255 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.05 -0.09 -0.07 -0.01 -0.06 2 1 0.00 -0.01 0.00 -0.02 0.02 -0.19 -0.09 -0.02 -0.11 3 1 0.00 0.00 0.00 -0.04 0.16 -0.08 -0.13 0.05 -0.05 4 1 -0.01 0.01 0.00 0.00 0.02 -0.07 -0.04 -0.06 -0.10 5 6 0.00 0.02 -0.01 0.01 -0.01 0.01 0.01 0.00 0.03 6 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 -0.04 0.18 7 1 -0.03 -0.01 0.00 -0.02 0.04 0.11 0.01 0.04 0.37 8 1 0.00 0.00 0.00 0.00 -0.09 0.04 -0.01 -0.26 0.20 9 6 0.01 0.00 0.00 0.02 0.09 -0.07 -0.04 0.01 0.02 10 1 -0.04 0.04 -0.01 0.07 0.34 -0.10 -0.18 0.03 0.03 11 6 -0.01 0.00 0.00 0.00 0.02 0.19 -0.01 0.02 -0.17 12 1 0.03 0.01 0.00 0.01 0.17 0.47 -0.09 0.01 -0.18 13 1 -0.01 -0.01 0.00 0.03 0.14 0.07 -0.06 0.02 -0.27 14 1 0.00 -0.01 0.00 -0.05 -0.28 0.25 0.14 0.05 -0.19 15 6 0.00 0.00 0.00 0.06 -0.13 0.01 0.17 0.06 -0.01 16 1 0.01 0.01 0.00 0.08 -0.16 0.08 0.09 -0.12 0.09 17 1 0.00 0.00 0.01 0.07 -0.16 -0.06 0.47 0.05 -0.03 18 1 0.00 0.00 0.00 0.07 -0.14 0.01 0.08 0.29 -0.14 19 8 0.02 -0.03 -0.02 0.02 0.04 0.12 -0.07 -0.02 -0.01 20 8 -0.02 0.04 0.03 -0.10 -0.04 0.11 0.00 -0.02 0.06 21 1 0.85 0.50 -0.12 -0.03 0.03 -0.11 0.00 0.03 0.05 22 8 -0.05 -0.04 0.01 0.00 -0.04 -0.33 0.02 0.00 -0.03 4 5 6 A A A Frequencies -- 201.9329 221.8250 230.1398 Red. masses -- 1.3782 1.2905 1.1853 Frc consts -- 0.0331 0.0374 0.0370 IR Inten -- 0.5081 1.0030 0.4055 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.03 0.03 0.05 0.04 0.01 -0.04 -0.03 0.00 2 1 -0.11 -0.04 -0.19 0.39 0.13 0.30 -0.24 -0.08 -0.16 3 1 0.27 0.27 -0.01 -0.14 -0.31 0.04 0.04 0.16 -0.02 4 1 0.07 -0.09 0.30 -0.03 0.35 -0.28 0.01 -0.22 0.13 5 6 -0.01 -0.01 -0.02 0.00 -0.01 -0.01 0.01 0.01 0.02 6 6 0.00 -0.05 -0.03 0.00 -0.06 0.01 0.00 0.03 0.02 7 1 0.01 -0.04 0.00 0.01 -0.04 0.05 0.01 0.04 0.04 8 1 0.00 -0.08 -0.03 0.00 -0.10 0.01 0.01 0.01 0.02 9 6 0.02 -0.02 -0.02 0.01 -0.02 -0.01 -0.01 0.02 0.00 10 1 0.05 -0.02 -0.02 0.03 0.00 -0.02 -0.01 0.04 0.00 11 6 -0.03 0.06 0.05 -0.04 0.07 0.01 0.02 -0.03 0.00 12 1 -0.02 0.01 -0.03 0.02 -0.07 -0.27 0.27 -0.24 -0.42 13 1 0.03 0.06 0.20 0.03 -0.01 0.31 0.03 -0.30 0.43 14 1 -0.16 0.15 0.05 -0.23 0.37 -0.01 -0.20 0.40 -0.04 15 6 -0.06 0.03 -0.01 0.00 0.01 -0.01 0.03 -0.01 0.02 16 1 -0.30 -0.31 0.05 0.05 0.08 -0.03 0.08 0.05 0.02 17 1 0.35 -0.01 -0.10 -0.08 0.02 0.02 -0.03 0.00 0.03 18 1 -0.24 0.42 0.01 0.03 -0.07 -0.02 0.06 -0.07 0.00 19 8 -0.05 -0.02 -0.04 -0.05 -0.01 -0.01 0.04 0.01 0.03 20 8 0.03 -0.01 0.03 -0.01 -0.01 0.04 -0.02 0.01 -0.03 21 1 0.02 0.02 0.05 0.00 0.02 0.02 -0.01 -0.02 -0.06 22 8 0.04 -0.01 -0.01 0.04 -0.02 -0.03 -0.03 0.00 -0.03 7 8 9 A A A Frequencies -- 258.2716 290.6654 297.3796 Red. masses -- 1.4625 3.5209 2.6878 Frc consts -- 0.0575 0.1753 0.1400 IR Inten -- 2.1391 0.7931 3.2721 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.08 0.04 0.14 0.11 0.01 0.10 -0.08 0.09 2 1 0.12 0.01 0.32 0.29 0.09 -0.06 -0.10 -0.09 0.04 3 1 -0.15 -0.38 0.07 0.18 0.17 0.00 0.31 0.00 0.05 4 1 -0.04 0.05 -0.18 0.08 0.25 0.06 0.12 -0.22 0.32 5 6 0.01 0.01 -0.01 0.05 -0.03 0.05 0.05 -0.02 -0.02 6 6 -0.01 0.08 -0.05 0.01 0.02 0.04 0.02 0.02 -0.09 7 1 -0.04 0.04 -0.14 -0.03 0.01 0.03 -0.03 -0.02 -0.19 8 1 0.00 0.17 -0.07 0.02 0.03 0.04 0.07 0.13 -0.11 9 6 -0.02 0.04 -0.02 -0.04 0.02 0.04 0.01 0.01 -0.05 10 1 0.00 0.04 -0.02 -0.05 -0.01 0.05 0.06 -0.03 -0.05 11 6 0.03 -0.05 0.01 -0.08 0.11 -0.03 -0.05 0.08 0.00 12 1 0.15 -0.06 -0.01 -0.22 0.10 -0.04 -0.15 0.11 0.05 13 1 -0.01 -0.14 0.06 -0.04 0.20 -0.08 0.01 0.19 -0.03 14 1 0.01 -0.05 0.02 -0.03 0.14 -0.04 -0.07 0.04 0.01 15 6 0.03 0.00 -0.01 0.10 -0.18 0.06 0.15 0.10 -0.06 16 1 -0.16 -0.32 0.10 0.03 -0.37 0.19 0.35 0.35 -0.09 17 1 0.46 -0.04 -0.11 0.26 -0.26 -0.11 -0.05 0.16 0.10 18 1 -0.13 0.38 -0.04 0.04 -0.07 0.09 0.27 -0.13 -0.21 19 8 0.04 0.01 0.01 0.07 -0.05 0.03 -0.05 -0.01 -0.02 20 8 -0.01 -0.04 0.02 -0.11 -0.01 -0.21 -0.11 -0.13 0.10 21 1 -0.01 -0.02 -0.02 -0.06 -0.08 -0.30 -0.06 -0.01 -0.05 22 8 -0.06 0.05 0.00 -0.12 0.02 0.07 -0.09 0.03 0.02 10 11 12 A A A Frequencies -- 321.4944 382.7312 386.5510 Red. masses -- 3.5942 3.2380 3.2631 Frc consts -- 0.2189 0.2795 0.2873 IR Inten -- 2.8994 4.4305 2.6217 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.03 0.02 -0.09 -0.08 -0.07 0.06 0.07 -0.16 2 1 0.15 0.02 -0.02 -0.17 -0.07 -0.04 0.23 0.01 -0.33 3 1 0.18 0.07 0.00 -0.26 -0.10 -0.04 -0.08 0.23 -0.13 4 1 0.04 0.11 0.13 -0.02 -0.20 -0.23 0.02 0.18 -0.23 5 6 -0.02 -0.06 -0.02 0.03 0.00 0.01 0.06 -0.05 -0.01 6 6 0.00 0.01 0.07 0.09 -0.02 -0.01 -0.01 0.02 0.05 7 1 -0.13 0.09 0.23 0.09 -0.05 -0.06 -0.03 0.05 0.12 8 1 -0.04 -0.14 0.10 0.07 0.04 -0.02 -0.04 -0.06 0.06 9 6 0.06 0.17 0.01 0.18 -0.02 0.05 -0.06 0.04 0.02 10 1 0.03 0.21 0.01 0.21 -0.02 0.05 -0.09 0.05 0.02 11 6 0.22 -0.05 -0.02 0.15 0.15 -0.03 -0.03 -0.01 0.00 12 1 0.45 -0.06 -0.05 -0.05 0.12 -0.08 0.01 -0.02 -0.01 13 1 0.05 -0.28 -0.04 0.21 0.28 -0.10 -0.06 -0.06 0.00 14 1 0.30 -0.06 -0.03 0.24 0.24 -0.05 -0.02 -0.01 0.00 15 6 -0.07 -0.10 -0.01 -0.10 0.03 0.04 -0.12 0.16 0.02 16 1 -0.05 -0.05 -0.03 -0.24 -0.04 -0.05 -0.23 0.26 -0.24 17 1 -0.22 -0.12 -0.05 -0.03 0.04 0.06 -0.16 0.26 0.25 18 1 -0.03 -0.22 0.10 -0.17 0.16 0.15 -0.16 0.25 0.09 19 8 -0.19 -0.09 -0.10 -0.02 0.02 0.04 0.16 -0.07 0.04 20 8 -0.02 -0.07 0.03 -0.21 -0.04 -0.03 0.03 -0.20 0.04 21 1 0.00 0.17 -0.05 -0.07 0.04 -0.34 0.06 -0.13 -0.10 22 8 -0.04 0.16 0.01 0.04 -0.05 0.04 -0.07 0.04 0.01 13 14 15 A A A Frequencies -- 422.1006 483.5035 518.9531 Red. masses -- 2.4413 2.5664 3.0584 Frc consts -- 0.2563 0.3535 0.4853 IR Inten -- 0.6546 4.9541 10.2566 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.08 0.04 0.00 0.05 0.04 -0.01 -0.03 -0.05 2 1 -0.07 -0.02 0.21 0.03 0.05 0.02 -0.12 -0.03 -0.04 3 1 0.23 -0.25 0.00 0.10 0.07 0.02 -0.22 -0.02 0.00 4 1 0.09 -0.16 0.13 -0.03 0.11 0.14 0.09 -0.20 -0.25 5 6 0.05 0.08 -0.14 -0.03 0.03 -0.02 0.15 0.10 0.06 6 6 0.01 0.00 0.11 -0.07 0.13 0.03 0.14 0.10 0.04 7 1 0.16 0.15 0.45 -0.02 -0.06 -0.39 0.16 0.07 -0.05 8 1 -0.13 -0.39 0.17 -0.21 0.59 -0.01 0.24 0.17 0.02 9 6 -0.03 0.00 0.06 -0.03 0.02 0.22 -0.01 -0.03 -0.04 10 1 -0.08 0.03 0.06 -0.09 0.14 0.21 -0.07 -0.03 -0.04 11 6 -0.03 0.01 -0.01 0.03 0.03 -0.02 -0.08 0.01 0.01 12 1 -0.09 0.00 -0.02 -0.07 -0.05 -0.17 -0.16 0.02 0.03 13 1 -0.04 0.03 -0.04 -0.06 -0.03 -0.14 0.02 0.12 0.07 14 1 0.02 0.04 -0.02 0.28 0.20 -0.07 -0.19 0.01 0.02 15 6 -0.08 -0.05 -0.13 -0.01 -0.01 -0.03 -0.01 -0.03 0.16 16 1 -0.14 -0.11 -0.13 0.02 -0.04 0.03 -0.13 -0.15 0.14 17 1 -0.18 -0.11 -0.26 -0.01 -0.04 -0.11 -0.18 -0.14 -0.07 18 1 -0.08 -0.11 0.07 0.01 -0.04 -0.03 -0.01 -0.12 0.51 19 8 0.10 0.13 -0.04 0.00 -0.02 -0.06 -0.09 0.01 -0.17 20 8 -0.04 -0.01 0.05 0.02 -0.09 0.02 0.08 -0.05 0.04 21 1 -0.03 -0.07 0.01 0.02 -0.05 0.05 -0.02 -0.05 0.25 22 8 -0.03 -0.02 0.01 0.06 -0.14 -0.09 -0.09 -0.03 -0.03 16 17 18 A A A Frequencies -- 559.7399 599.1728 784.7158 Red. masses -- 3.7091 3.3469 3.9223 Frc consts -- 0.6847 0.7080 1.4230 IR Inten -- 17.0861 10.4688 1.8297 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.15 -0.10 -0.14 0.12 0.09 0.05 -0.05 -0.04 2 1 0.17 -0.15 -0.11 -0.11 0.12 0.08 0.10 -0.07 -0.10 3 1 0.15 -0.14 -0.10 -0.12 0.13 0.09 0.04 -0.02 -0.04 4 1 0.15 -0.14 -0.09 -0.17 0.17 0.12 0.04 -0.02 -0.06 5 6 0.06 -0.15 0.00 -0.10 0.05 0.00 -0.03 -0.02 -0.02 6 6 0.00 -0.03 0.01 0.01 -0.05 -0.05 -0.19 -0.17 -0.12 7 1 -0.11 -0.09 -0.14 0.06 0.07 0.22 -0.21 -0.11 0.01 8 1 -0.06 0.16 -0.01 0.03 -0.33 -0.01 -0.29 -0.28 -0.10 9 6 0.00 0.04 0.09 0.10 -0.03 -0.03 -0.03 0.03 0.04 10 1 0.01 0.12 0.08 0.25 -0.04 -0.04 0.18 0.04 0.02 11 6 0.04 0.05 -0.01 0.14 0.09 0.00 0.04 0.03 0.02 12 1 -0.06 0.00 -0.10 -0.03 0.07 -0.04 0.12 -0.01 -0.07 13 1 0.01 0.06 -0.09 0.20 0.22 -0.04 -0.13 -0.14 -0.13 14 1 0.18 0.17 -0.04 0.17 0.17 -0.02 0.28 0.06 -0.01 15 6 -0.02 0.02 -0.02 0.00 0.00 -0.03 0.05 0.02 0.27 16 1 -0.13 0.09 -0.23 0.13 -0.01 0.14 0.15 0.01 0.40 17 1 0.01 0.12 0.22 0.04 -0.04 -0.11 0.12 0.00 0.25 18 1 -0.09 0.16 0.00 0.04 -0.07 -0.18 0.09 -0.03 0.20 19 8 -0.07 0.01 0.09 0.07 -0.02 -0.01 0.08 0.17 -0.17 20 8 0.08 0.20 0.00 0.13 -0.06 0.01 -0.02 -0.01 0.04 21 1 -0.12 -0.06 0.50 -0.06 -0.21 0.39 -0.01 0.00 0.00 22 8 -0.20 -0.07 -0.07 -0.23 -0.07 -0.02 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 850.1742 879.3557 914.3427 Red. masses -- 2.4475 2.4284 1.6985 Frc consts -- 1.0423 1.1064 0.8366 IR Inten -- 2.5916 9.1591 7.9894 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.06 -0.05 -0.06 -0.03 0.07 0.03 0.03 -0.01 2 1 0.20 -0.07 -0.08 0.31 -0.13 -0.22 -0.16 0.07 0.10 3 1 0.20 -0.04 -0.09 -0.09 0.26 0.08 -0.02 -0.08 0.00 4 1 -0.05 0.11 0.08 -0.20 0.29 0.10 0.11 -0.15 -0.06 5 6 -0.07 -0.02 -0.02 -0.01 -0.16 0.07 0.04 0.06 0.00 6 6 -0.07 0.24 -0.02 0.03 -0.01 0.13 -0.08 -0.09 0.04 7 1 -0.11 0.44 0.41 -0.13 -0.15 -0.19 -0.16 -0.18 -0.18 8 1 -0.10 -0.21 0.04 0.12 0.31 0.08 -0.06 0.18 0.01 9 6 0.01 0.00 -0.09 0.01 -0.02 -0.06 -0.07 0.03 -0.06 10 1 -0.06 -0.22 -0.04 -0.21 -0.05 -0.03 -0.28 -0.09 -0.02 11 6 0.06 0.03 -0.03 0.04 0.01 -0.03 0.07 0.11 -0.04 12 1 0.13 0.12 0.14 0.06 0.08 0.12 0.53 0.25 0.21 13 1 0.21 0.14 0.15 0.21 0.13 0.16 0.04 -0.09 0.17 14 1 -0.21 -0.09 0.02 -0.26 -0.09 0.02 -0.15 -0.21 0.04 15 6 -0.01 -0.01 0.07 -0.01 -0.05 -0.06 0.03 0.04 -0.03 16 1 0.08 0.06 0.10 -0.06 0.02 -0.20 -0.07 -0.08 -0.02 17 1 0.08 0.04 0.18 0.02 0.03 0.12 -0.11 -0.04 -0.21 18 1 0.00 0.02 -0.10 -0.04 0.04 -0.12 0.03 -0.04 0.22 19 8 -0.02 -0.02 0.00 0.06 0.14 -0.13 0.01 -0.02 0.03 20 8 -0.02 0.00 -0.01 -0.02 0.02 0.04 0.00 -0.01 -0.01 21 1 -0.02 -0.05 0.14 -0.02 -0.02 -0.02 -0.02 -0.11 0.11 22 8 0.05 -0.14 0.05 -0.02 0.00 0.01 0.00 -0.07 0.04 22 23 24 A A A Frequencies -- 938.7157 954.1184 990.0098 Red. masses -- 2.1224 1.4006 1.6928 Frc consts -- 1.1019 0.7512 0.9775 IR Inten -- 6.1982 0.5097 1.1469 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.07 0.08 -0.08 0.03 -0.03 -0.04 -0.09 2 1 -0.02 -0.01 -0.05 0.22 -0.20 -0.32 0.12 0.00 0.07 3 1 -0.23 0.16 0.11 -0.26 0.22 0.09 0.37 -0.17 -0.16 4 1 -0.02 0.02 -0.07 0.11 -0.03 -0.28 -0.15 0.14 0.24 5 6 0.06 -0.07 0.03 -0.04 0.04 0.07 -0.11 0.03 -0.05 6 6 0.09 0.01 -0.10 0.00 0.00 0.00 0.14 -0.04 0.04 7 1 0.02 0.12 0.14 0.01 0.00 0.01 0.42 -0.13 -0.16 8 1 0.16 -0.21 -0.08 0.05 -0.01 -0.01 0.14 0.13 0.02 9 6 0.01 0.16 0.02 0.00 0.01 0.00 0.00 0.02 0.02 10 1 0.11 0.05 0.04 0.04 0.01 0.00 -0.12 0.06 0.03 11 6 -0.12 0.06 -0.01 -0.01 0.01 0.00 -0.04 0.05 -0.03 12 1 0.38 0.08 0.01 0.04 0.00 -0.01 0.26 0.10 0.08 13 1 -0.45 -0.38 -0.11 -0.05 -0.04 -0.02 -0.14 -0.15 0.04 14 1 0.15 -0.13 -0.01 0.04 0.00 0.00 -0.07 -0.15 0.01 15 6 0.00 -0.04 -0.04 -0.08 0.07 -0.05 -0.05 0.00 0.07 16 1 -0.05 0.04 -0.20 0.18 -0.07 0.43 0.16 0.05 0.30 17 1 0.03 0.04 0.15 0.02 -0.11 -0.45 0.12 0.01 0.08 18 1 -0.04 0.07 -0.07 0.06 -0.19 -0.26 0.01 -0.04 -0.24 19 8 0.00 0.02 -0.02 0.01 -0.01 0.00 0.01 -0.01 0.00 20 8 -0.02 0.00 -0.01 -0.01 0.01 0.01 0.00 -0.01 0.00 21 1 -0.04 -0.05 0.20 -0.01 -0.01 0.01 -0.03 -0.04 0.06 22 8 0.03 -0.11 0.04 0.00 -0.01 0.00 -0.02 0.01 0.00 25 26 27 A A A Frequencies -- 1024.4385 1052.6754 1083.5170 Red. masses -- 1.3093 2.6646 4.5755 Frc consts -- 0.8096 1.7397 3.1649 IR Inten -- 0.9972 0.7923 62.2213 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.07 -0.02 0.01 0.04 -0.04 0.01 -0.03 -0.04 2 1 0.30 -0.09 -0.08 -0.18 0.11 0.15 0.07 -0.02 0.02 3 1 0.23 0.05 -0.08 0.09 -0.17 -0.06 0.16 -0.12 -0.07 4 1 -0.25 0.31 0.24 0.07 -0.12 0.03 0.00 -0.03 0.06 5 6 -0.01 0.01 0.00 -0.02 -0.02 -0.01 -0.03 -0.03 0.07 6 6 -0.02 0.00 0.00 -0.04 -0.03 0.08 -0.02 0.01 0.04 7 1 -0.07 0.01 0.00 -0.51 -0.07 -0.05 -0.07 -0.02 -0.02 8 1 0.15 -0.01 -0.02 -0.11 0.22 0.06 0.25 0.04 0.00 9 6 0.02 0.00 -0.03 0.26 0.16 -0.03 -0.03 -0.01 -0.07 10 1 0.18 0.02 -0.05 0.25 0.17 -0.02 0.11 -0.08 -0.06 11 6 -0.02 0.00 0.03 -0.12 -0.11 -0.08 0.00 0.04 0.05 12 1 0.00 -0.05 -0.07 -0.22 -0.07 0.01 0.08 -0.03 -0.08 13 1 -0.13 -0.08 -0.09 0.03 0.04 0.04 -0.15 -0.09 -0.12 14 1 0.16 0.05 0.00 -0.35 -0.11 -0.05 0.25 0.08 0.01 15 6 0.07 0.08 -0.02 -0.02 0.04 0.01 0.00 0.01 -0.03 16 1 -0.16 -0.16 -0.06 0.06 -0.04 0.21 -0.03 -0.03 -0.02 17 1 -0.22 -0.06 -0.32 -0.01 -0.04 -0.16 -0.02 -0.01 -0.06 18 1 0.06 -0.04 0.50 0.03 -0.07 -0.01 0.00 -0.01 -0.01 19 8 0.01 -0.03 0.01 0.02 0.02 0.01 -0.17 0.27 0.14 20 8 -0.02 0.02 0.01 0.01 -0.02 -0.01 0.19 -0.20 -0.13 21 1 -0.03 -0.03 0.05 -0.05 -0.04 0.13 0.28 0.25 -0.57 22 8 0.00 -0.01 0.01 -0.01 -0.05 0.03 -0.02 -0.06 0.03 28 29 30 A A A Frequencies -- 1096.5394 1151.3366 1188.9878 Red. masses -- 1.8622 2.1458 1.9355 Frc consts -- 1.3193 1.6759 1.6121 IR Inten -- 2.6431 7.0143 28.2984 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.06 0.03 -0.03 0.03 -0.01 0.06 -0.06 2 1 0.16 -0.10 -0.15 0.10 -0.09 -0.13 -0.17 0.15 0.21 3 1 -0.11 0.19 0.07 -0.09 0.13 0.05 0.12 -0.22 -0.08 4 1 -0.10 0.15 -0.01 0.03 0.02 -0.10 0.02 -0.10 0.14 5 6 0.02 -0.01 -0.06 0.00 0.08 -0.02 0.02 -0.13 0.10 6 6 0.03 -0.03 -0.10 -0.09 0.05 0.07 0.02 0.04 -0.04 7 1 0.24 0.03 0.05 0.15 0.00 -0.02 -0.29 0.12 0.14 8 1 -0.34 -0.18 -0.04 -0.31 0.12 0.09 0.29 -0.14 -0.04 9 6 0.02 0.05 0.14 0.16 -0.16 0.01 -0.01 -0.09 0.13 10 1 -0.22 -0.03 0.17 0.41 -0.19 -0.01 0.18 -0.42 0.15 11 6 0.00 -0.04 -0.10 -0.08 0.07 -0.04 -0.01 0.04 -0.04 12 1 -0.02 0.10 0.18 0.33 0.10 0.02 0.14 0.11 0.09 13 1 0.23 0.11 0.21 -0.28 -0.30 0.03 -0.05 -0.13 0.11 14 1 -0.45 -0.18 -0.02 -0.03 -0.30 0.00 -0.11 -0.18 0.01 15 6 0.05 0.04 0.02 0.02 -0.05 -0.01 -0.02 0.06 -0.02 16 1 -0.05 -0.07 0.01 -0.02 0.06 -0.18 0.00 -0.08 0.15 17 1 -0.07 -0.02 -0.10 0.01 0.04 0.20 -0.03 -0.06 -0.27 18 1 0.05 -0.03 0.25 -0.06 0.11 0.02 0.05 -0.12 -0.03 19 8 -0.05 0.03 0.06 -0.01 -0.01 0.01 0.02 0.01 -0.03 20 8 0.03 -0.03 -0.03 0.02 0.00 0.00 -0.01 0.01 0.02 21 1 0.03 0.12 -0.06 -0.03 0.00 -0.07 -0.02 0.15 -0.06 22 8 -0.01 0.02 -0.03 -0.04 0.06 -0.04 -0.01 0.05 -0.06 31 32 33 A A A Frequencies -- 1232.3833 1257.5696 1285.0193 Red. masses -- 2.0680 2.0472 1.6324 Frc consts -- 1.8505 1.9075 1.5882 IR Inten -- 37.7010 6.9205 67.2721 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.05 -0.03 -0.09 -0.05 -0.01 0.03 0.01 0.04 2 1 0.15 -0.07 -0.09 0.20 -0.01 0.08 -0.12 -0.02 -0.07 3 1 0.14 -0.05 -0.06 0.18 0.15 -0.06 -0.17 0.05 0.08 4 1 0.07 -0.08 -0.09 -0.23 0.25 0.18 0.04 0.01 -0.10 5 6 -0.11 0.17 0.13 0.23 0.11 0.00 -0.06 -0.06 -0.13 6 6 -0.03 -0.06 -0.03 0.00 -0.04 -0.01 0.06 0.02 0.05 7 1 -0.08 -0.02 0.04 -0.54 -0.01 0.04 -0.15 0.00 -0.01 8 1 0.54 -0.04 -0.10 -0.13 0.02 0.00 0.04 0.11 0.04 9 6 -0.02 0.05 0.08 -0.02 -0.02 0.01 -0.02 -0.03 -0.02 10 1 0.20 -0.07 0.08 -0.03 -0.09 0.02 0.00 -0.25 0.00 11 6 0.02 -0.04 -0.04 0.01 0.00 0.01 0.00 0.01 0.03 12 1 -0.09 0.03 0.09 -0.03 0.00 0.00 0.00 -0.02 -0.03 13 1 0.15 0.07 0.10 0.00 -0.01 0.01 -0.04 -0.02 -0.03 14 1 -0.17 -0.01 -0.02 0.02 0.01 0.00 0.11 0.05 0.01 15 6 0.03 -0.08 -0.05 -0.09 -0.03 0.01 0.02 0.02 0.02 16 1 -0.07 0.06 -0.32 0.16 0.17 0.09 0.01 -0.06 0.11 17 1 -0.08 0.04 0.19 0.22 -0.02 0.02 -0.03 0.02 0.04 18 1 -0.10 0.20 0.01 -0.04 -0.02 -0.35 0.03 -0.03 0.16 19 8 0.02 0.01 -0.02 -0.02 0.00 0.03 0.02 0.02 0.04 20 8 -0.02 -0.04 -0.02 -0.01 -0.03 -0.03 -0.04 -0.05 -0.06 21 1 -0.04 0.20 0.36 0.00 0.14 0.29 -0.06 0.51 0.67 22 8 0.02 0.01 -0.02 0.02 0.02 -0.01 0.03 0.03 -0.02 34 35 36 A A A Frequencies -- 1319.3490 1326.7710 1363.2699 Red. masses -- 1.3345 1.4411 1.4173 Frc consts -- 1.3686 1.4947 1.5519 IR Inten -- 7.5237 9.7007 48.7997 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.03 0.00 -0.01 0.03 0.01 0.00 -0.01 2 1 0.02 0.06 0.10 -0.08 -0.02 -0.03 -0.01 -0.02 -0.04 3 1 0.04 -0.06 -0.03 -0.09 0.10 0.05 0.01 -0.05 -0.01 4 1 0.00 -0.07 0.12 -0.03 0.10 -0.05 0.02 -0.02 -0.02 5 6 0.06 -0.06 0.09 0.03 -0.01 -0.13 -0.07 0.01 0.03 6 6 -0.06 0.02 0.00 -0.01 0.01 0.04 0.11 0.01 -0.04 7 1 0.54 -0.02 -0.05 -0.13 -0.03 -0.03 -0.50 0.08 0.08 8 1 -0.25 -0.03 0.03 0.41 0.03 -0.02 -0.23 -0.04 0.01 9 6 -0.03 -0.02 -0.03 -0.11 -0.01 0.03 -0.01 -0.11 0.02 10 1 0.33 0.45 -0.12 0.68 0.31 -0.07 -0.14 0.71 -0.09 11 6 0.01 -0.01 -0.03 0.02 0.00 -0.06 0.02 0.05 -0.01 12 1 0.04 0.03 0.03 -0.01 0.08 0.10 -0.06 0.01 -0.06 13 1 0.07 0.05 0.03 0.10 0.00 0.12 -0.09 -0.16 0.05 14 1 -0.06 -0.02 -0.02 -0.15 -0.06 -0.03 -0.08 -0.17 0.03 15 6 -0.01 0.02 -0.02 -0.02 0.00 0.01 0.03 0.00 0.00 16 1 -0.02 -0.02 0.00 0.11 0.02 0.15 -0.06 -0.03 -0.07 17 1 0.01 -0.02 -0.11 0.07 0.04 0.10 -0.12 -0.01 -0.03 18 1 0.02 -0.05 -0.05 -0.02 -0.01 0.10 -0.01 0.07 -0.01 19 8 0.01 0.01 0.00 -0.01 -0.01 0.02 0.00 0.02 0.00 20 8 -0.03 -0.03 -0.03 0.01 0.02 0.01 0.00 -0.01 -0.01 21 1 -0.02 0.28 0.37 0.03 -0.11 -0.18 0.03 -0.07 0.06 22 8 0.02 0.00 0.02 0.00 -0.02 0.02 0.01 0.01 0.02 37 38 39 A A A Frequencies -- 1399.5561 1409.7885 1414.3801 Red. masses -- 1.2616 1.2934 1.4189 Frc consts -- 1.4560 1.5145 1.6723 IR Inten -- 6.6551 15.6715 19.9684 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.03 0.03 0.02 -0.07 0.06 0.07 2 1 0.00 0.00 -0.01 0.15 -0.05 -0.18 0.26 -0.08 -0.31 3 1 0.02 0.00 0.00 0.13 -0.16 -0.01 0.30 -0.24 -0.02 4 1 0.01 0.00 -0.03 0.06 -0.14 -0.08 0.12 -0.26 -0.26 5 6 0.00 0.00 -0.01 -0.02 0.01 0.00 0.04 -0.03 -0.07 6 6 -0.02 0.01 -0.01 0.09 -0.01 0.02 -0.08 0.02 0.01 7 1 -0.09 0.01 -0.02 -0.12 -0.01 0.00 0.09 -0.01 -0.06 8 1 0.16 -0.10 -0.02 -0.39 0.09 0.06 0.42 -0.10 -0.04 9 6 0.04 -0.05 0.02 -0.07 0.03 -0.02 0.05 -0.02 0.01 10 1 -0.16 0.23 0.00 0.41 -0.24 -0.01 -0.23 0.18 0.01 11 6 -0.11 -0.06 -0.02 -0.01 -0.03 -0.01 0.02 0.02 0.00 12 1 0.52 0.08 0.19 0.12 0.05 0.12 -0.12 -0.03 -0.09 13 1 0.28 0.39 0.18 0.08 0.11 0.01 -0.07 -0.11 0.01 14 1 0.46 0.22 -0.12 0.06 0.15 -0.04 -0.07 -0.13 0.04 15 6 0.00 0.00 0.00 0.03 0.00 0.08 0.00 0.01 0.07 16 1 0.00 0.00 0.01 -0.16 0.09 -0.27 -0.09 0.09 -0.15 17 1 0.01 0.00 0.00 -0.15 -0.16 -0.31 0.04 -0.11 -0.21 18 1 0.00 -0.01 0.00 0.01 0.13 -0.30 0.04 -0.03 -0.20 19 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 20 8 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 -0.01 21 1 0.02 -0.06 0.03 -0.01 0.01 -0.09 0.00 0.02 0.07 22 8 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1428.2588 1456.9703 1481.8260 Red. masses -- 1.2415 1.0911 1.0487 Frc consts -- 1.4921 1.3646 1.3567 IR Inten -- 10.7512 3.7933 3.0389 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.05 -0.03 0.02 0.00 0.00 0.02 0.00 0.01 2 1 -0.32 0.06 0.25 -0.14 -0.02 -0.06 -0.18 -0.06 -0.18 3 1 -0.25 0.25 0.03 -0.03 -0.06 0.01 0.00 -0.19 0.01 4 1 -0.12 0.31 0.12 -0.05 0.14 0.01 -0.05 0.17 0.00 5 6 0.00 0.00 -0.02 0.00 -0.01 -0.01 -0.01 0.00 0.02 6 6 -0.04 0.02 0.01 -0.02 -0.07 -0.04 0.00 0.00 0.00 7 1 0.06 -0.06 -0.15 0.12 0.23 0.59 0.01 0.00 -0.02 8 1 0.20 -0.17 0.00 0.08 0.63 -0.12 -0.03 -0.02 0.01 9 6 0.02 0.00 0.01 0.00 -0.01 0.00 0.02 -0.01 -0.01 10 1 -0.08 0.06 0.01 -0.02 0.06 -0.01 -0.06 0.02 -0.02 11 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.02 -0.02 -0.03 12 1 -0.05 -0.01 -0.02 0.04 -0.04 -0.09 -0.22 0.24 0.49 13 1 -0.02 -0.04 0.01 0.05 0.07 0.03 -0.15 -0.35 0.12 14 1 -0.02 -0.03 0.01 0.04 -0.10 0.01 0.06 0.43 -0.09 15 6 0.03 0.00 0.10 -0.01 0.01 0.02 -0.02 0.00 0.00 16 1 -0.16 0.12 -0.28 -0.07 0.06 -0.13 -0.01 0.12 -0.13 17 1 -0.15 -0.19 -0.35 0.12 -0.05 -0.10 0.28 -0.02 -0.05 18 1 0.01 0.14 -0.36 0.05 -0.09 -0.03 0.04 -0.16 0.12 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 1 -0.01 0.02 0.02 0.00 -0.01 -0.01 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 43 44 45 A A A Frequencies -- 1485.3200 1497.3593 1500.0593 Red. masses -- 1.0568 1.0492 1.0625 Frc consts -- 1.3737 1.3860 1.4086 IR Inten -- 6.1017 5.9737 3.2272 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.01 0.01 0.03 -0.02 -0.01 0.00 -0.03 2 1 -0.26 -0.10 -0.30 0.17 -0.05 -0.22 0.38 0.10 0.29 3 1 -0.01 -0.31 0.01 -0.41 -0.32 0.07 -0.20 0.27 0.02 4 1 -0.08 0.25 0.02 -0.02 -0.11 0.48 0.11 -0.36 0.19 5 6 -0.01 0.01 0.03 0.02 0.00 -0.01 -0.05 0.00 -0.02 6 6 0.02 0.02 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 7 1 -0.05 -0.07 -0.18 0.02 0.02 0.04 -0.05 0.00 -0.01 8 1 -0.07 -0.20 0.04 0.06 0.04 -0.02 0.01 0.00 0.00 9 6 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 10 1 0.05 -0.02 0.01 -0.06 0.00 0.00 0.01 0.01 0.00 11 6 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.17 -0.15 -0.29 -0.04 0.01 0.02 -0.03 -0.01 -0.02 13 1 0.07 0.23 -0.14 0.00 -0.03 0.04 0.02 0.00 0.06 14 1 -0.10 -0.22 0.06 0.04 0.01 -0.01 0.05 -0.05 0.00 15 6 -0.03 -0.01 0.00 0.00 -0.03 0.00 -0.02 0.00 0.02 16 1 0.06 0.23 -0.17 0.29 0.20 0.13 -0.01 0.26 -0.26 17 1 0.37 -0.04 -0.10 -0.19 -0.08 -0.13 0.44 -0.07 -0.15 18 1 0.02 -0.14 0.21 -0.18 0.38 0.08 0.06 -0.22 0.22 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 1 -0.01 0.01 0.01 0.02 -0.03 0.01 -0.01 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1506.8827 1523.8973 1593.2170 Red. masses -- 1.0575 1.0557 1.1405 Frc consts -- 1.4148 1.4444 1.7057 IR Inten -- 4.7973 9.8598 490.3612 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.01 0.02 0.00 0.00 0.00 2 1 -0.06 -0.02 -0.05 -0.12 0.05 0.17 -0.02 0.01 0.02 3 1 0.02 -0.05 0.00 0.32 0.22 -0.06 0.01 0.00 0.00 4 1 -0.02 0.06 -0.01 0.02 0.05 -0.37 0.01 -0.01 -0.02 5 6 0.00 0.01 0.01 -0.01 -0.04 0.02 -0.01 -0.02 0.01 6 6 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 7 1 0.03 -0.03 -0.06 0.05 0.02 0.04 0.06 0.00 0.00 8 1 -0.08 -0.05 0.02 -0.05 0.04 0.00 -0.02 0.00 0.01 9 6 -0.01 0.03 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 10 1 0.02 -0.08 -0.01 -0.03 -0.01 -0.01 0.09 -0.11 0.01 11 6 -0.02 0.03 -0.03 0.00 0.00 0.00 0.01 0.00 0.00 12 1 -0.34 -0.04 -0.11 -0.03 0.01 0.02 -0.04 -0.01 -0.01 13 1 0.17 -0.12 0.62 0.00 -0.02 0.03 0.01 -0.01 -0.01 14 1 0.50 -0.39 -0.02 0.04 0.00 0.00 -0.02 -0.01 0.01 15 6 0.00 0.00 0.00 -0.01 -0.04 -0.01 0.00 0.01 0.00 16 1 -0.02 -0.04 0.00 0.39 0.38 0.06 -0.02 -0.01 -0.02 17 1 0.00 0.02 0.03 -0.01 -0.13 -0.25 0.01 -0.01 -0.03 18 1 0.01 -0.03 -0.01 -0.21 0.37 0.28 0.01 -0.02 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 -0.03 21 1 0.00 0.01 0.00 0.00 0.01 0.00 0.60 -0.69 0.34 22 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 0.05 -0.02 49 50 51 A A A Frequencies -- 2999.7048 3044.5466 3055.7737 Red. masses -- 1.0812 1.0588 1.0341 Frc consts -- 5.7321 5.7826 5.6891 IR Inten -- 27.0328 10.8605 29.6032 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 -0.07 0.03 0.00 -0.07 0.03 3 1 0.00 0.00 0.00 -0.02 0.00 -0.07 -0.02 0.00 -0.07 4 1 0.00 0.00 0.00 0.05 0.02 0.01 0.07 0.03 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.01 -0.01 -0.06 -0.03 0.00 -0.01 0.00 7 1 0.00 0.01 -0.01 0.01 0.64 -0.31 0.00 0.06 -0.03 8 1 -0.01 -0.01 -0.09 0.08 0.07 0.66 0.01 0.01 0.08 9 6 -0.01 -0.01 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.08 0.13 0.98 0.01 0.01 0.05 0.00 0.00 0.00 11 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.04 -0.03 -0.01 12 1 0.00 0.03 -0.02 0.00 -0.07 0.04 -0.02 0.55 -0.29 13 1 0.02 -0.02 -0.01 -0.04 0.03 0.02 0.38 -0.26 -0.17 14 1 0.00 -0.01 -0.05 -0.01 -0.01 -0.08 0.06 0.08 0.57 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.02 -0.02 -0.02 -0.02 0.02 0.01 0.00 0.00 0.00 17 1 0.00 0.01 0.00 0.00 -0.06 0.03 0.00 -0.01 0.01 18 1 -0.01 0.00 0.00 0.04 0.02 0.00 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 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3058.6148 3065.0585 3096.6500 Red. masses -- 1.0353 1.0378 1.1034 Frc consts -- 5.7062 5.7446 6.2342 IR Inten -- 14.8060 16.1073 14.8497 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.02 0.01 -0.01 -0.01 0.00 0.00 0.01 2 1 0.01 0.51 -0.18 0.00 0.14 -0.05 0.00 0.04 -0.01 3 1 0.12 -0.01 0.54 0.03 0.00 0.16 -0.01 0.00 -0.05 4 1 -0.49 -0.21 -0.08 -0.14 -0.06 -0.02 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 -0.01 -0.01 -0.01 0.04 -0.08 7 1 0.00 0.07 -0.03 0.00 0.06 -0.03 -0.01 -0.62 0.28 8 1 0.01 0.01 0.07 0.01 0.01 0.10 0.09 0.09 0.70 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 10 1 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.01 0.07 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 12 1 0.00 0.06 -0.03 0.00 0.02 -0.01 0.00 0.04 -0.02 13 1 0.04 -0.03 -0.02 0.01 -0.01 -0.01 0.00 0.00 0.01 14 1 0.01 0.01 0.06 0.00 0.00 0.03 0.00 -0.01 -0.06 15 6 -0.01 0.00 -0.01 0.02 -0.01 0.04 0.00 0.00 0.00 16 1 -0.08 0.07 0.05 0.27 -0.23 -0.20 -0.01 0.01 0.01 17 1 0.00 -0.18 0.08 0.00 0.60 -0.25 0.00 0.01 0.00 18 1 0.15 0.07 0.01 -0.52 -0.23 -0.05 0.04 0.02 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 1 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 55 56 57 A A A Frequencies -- 3135.9642 3137.3286 3140.5862 Red. masses -- 1.1025 1.1027 1.1029 Frc consts -- 6.3882 6.3948 6.4092 IR Inten -- 3.3329 12.6494 21.2607 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.01 0.00 0.01 -0.01 -0.04 0.02 -0.08 2 1 0.00 -0.29 0.10 0.00 -0.09 0.03 -0.01 -0.42 0.13 3 1 0.01 0.01 0.04 0.02 0.00 0.07 0.16 0.00 0.78 4 1 -0.24 -0.10 -0.04 -0.02 -0.01 -0.01 0.34 0.15 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 7 1 0.00 0.01 -0.01 0.00 0.04 -0.02 0.00 -0.04 0.02 8 1 0.00 0.00 -0.01 0.00 -0.01 -0.04 0.01 0.01 0.05 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 -0.01 -0.01 -0.06 0.00 0.00 0.01 11 6 0.00 0.01 -0.01 0.02 -0.05 0.07 0.00 0.00 -0.01 12 1 0.00 -0.07 0.04 -0.02 0.64 -0.33 0.00 -0.06 0.03 13 1 0.02 -0.01 -0.01 -0.12 0.08 0.07 0.02 -0.01 -0.01 14 1 0.01 0.01 0.07 -0.07 -0.10 -0.63 0.01 0.01 0.05 15 6 -0.04 -0.07 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 16 1 -0.07 0.03 0.05 -0.01 0.01 0.01 0.00 0.00 0.00 17 1 -0.01 0.56 -0.24 0.00 0.05 -0.02 0.00 -0.06 0.03 18 1 0.60 0.25 0.07 0.04 0.02 0.00 -0.05 -0.02 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 1 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 58 59 60 A A A Frequencies -- 3142.7032 3149.1369 3162.0119 Red. masses -- 1.1025 1.1033 1.1003 Frc consts -- 6.4158 6.4464 6.4819 IR Inten -- 21.7745 14.3336 12.3851 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.57 -0.20 0.00 -0.01 0.00 0.00 0.00 0.00 3 1 0.00 -0.01 0.07 0.00 0.00 -0.01 0.00 0.00 0.00 4 1 0.62 0.25 0.10 -0.02 -0.01 0.00 0.02 0.01 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 0.03 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 8 1 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 -0.01 -0.04 0.00 0.00 -0.03 11 6 0.00 0.00 0.00 -0.05 0.06 0.05 0.00 0.00 0.00 12 1 0.00 0.02 -0.01 0.00 -0.19 0.12 0.00 0.00 0.00 13 1 0.01 -0.01 -0.01 0.67 -0.44 -0.29 0.01 -0.01 0.00 14 1 0.00 -0.01 -0.04 -0.06 -0.06 -0.46 0.00 0.00 -0.02 15 6 -0.02 -0.03 0.00 0.00 0.00 0.00 -0.07 0.05 0.03 16 1 -0.04 0.03 0.03 -0.01 0.01 0.01 0.59 -0.51 -0.45 17 1 0.00 0.26 -0.12 0.00 0.00 0.00 -0.01 -0.22 0.10 18 1 0.26 0.11 0.03 -0.02 -0.01 0.00 0.32 0.15 0.04 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 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 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Molecular mass: 133.08647 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 761.608181462.092301777.56267 X 0.99999 -0.00322 0.00310 Y 0.00313 0.99961 0.02770 Z -0.00319 -0.02769 0.99961 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11372 0.05924 0.04873 Rotational constants (GHZ): 2.36965 1.23436 1.01529 1 imaginary frequencies ignored. Zero-point vibrational energy 484418.0 (Joules/Mol) 115.77868 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 139.46 198.69 290.54 319.16 331.12 (Kelvin) 371.59 418.20 427.86 462.56 550.66 556.16 607.31 695.65 746.66 805.34 862.07 1129.03 1223.21 1265.20 1315.53 1350.60 1372.76 1424.40 1473.94 1514.56 1558.94 1577.67 1656.51 1710.69 1773.12 1809.36 1848.85 1898.25 1908.93 1961.44 2013.65 2028.37 2034.97 2054.94 2096.25 2132.01 2137.04 2154.36 2158.25 2168.07 2192.55 2292.28 4315.90 4380.42 4396.57 4400.66 4409.93 4455.38 4511.95 4513.91 4518.60 4521.64 4530.90 4549.42 Zero-point correction= 0.184505 (Hartree/Particle) Thermal correction to Energy= 0.194471 Thermal correction to Enthalpy= 0.195415 Thermal correction to Gibbs Free Energy= 0.149749 Sum of electronic and zero-point Energies= -461.821474 Sum of electronic and thermal Energies= -461.811508 Sum of electronic and thermal Enthalpies= -461.810564 Sum of electronic and thermal Free Energies= -461.856230 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.032 38.225 96.112 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.072 Vibrational 120.255 32.263 25.092 Vibration 1 0.603 1.951 3.515 Vibration 2 0.614 1.915 2.830 Vibration 3 0.639 1.837 2.115 Vibration 4 0.648 1.808 1.944 Vibration 5 0.652 1.795 1.878 Vibration 6 0.667 1.749 1.673 Vibration 7 0.687 1.691 1.470 Vibration 8 0.691 1.679 1.432 Vibration 9 0.707 1.632 1.302 Vibration 10 0.752 1.507 1.028 Vibration 11 0.755 1.499 1.013 Vibration 12 0.784 1.422 0.885 Vibration 13 0.840 1.287 0.701 Vibration 14 0.874 1.208 0.612 Vibration 15 0.915 1.118 0.524 Vibration 16 0.957 1.034 0.451 Q Log10(Q) Ln(Q) Total Bot 0.131878D-68 -68.879828 -158.601664 Total V=0 0.969246D+16 15.986434 36.810124 Vib (Bot) 0.216957D-82 -82.663626 -190.340032 Vib (Bot) 1 0.211857D+01 0.326042 0.750739 Vib (Bot) 2 0.147320D+01 0.168262 0.387437 Vib (Bot) 3 0.986701D+00 -0.005814 -0.013388 Vib (Bot) 4 0.891027D+00 -0.050109 -0.115381 Vib (Bot) 5 0.855768D+00 -0.067644 -0.155756 Vib (Bot) 6 0.752682D+00 -0.123388 -0.284112 Vib (Bot) 7 0.657677D+00 -0.181987 -0.419042 Vib (Bot) 8 0.640449D+00 -0.193516 -0.445586 Vib (Bot) 9 0.584192D+00 -0.233445 -0.537526 Vib (Bot) 10 0.471505D+00 -0.326514 -0.751826 Vib (Bot) 11 0.465587D+00 -0.331999 -0.764457 Vib (Bot) 12 0.415321D+00 -0.381616 -0.878704 Vib (Bot) 13 0.344865D+00 -0.462351 -1.064603 Vib (Bot) 14 0.311336D+00 -0.506771 -1.166883 Vib (Bot) 15 0.277739D+00 -0.556363 -1.281072 Vib (Bot) 16 0.249422D+00 -0.603065 -1.388610 Vib (V=0) 0.159454D+03 2.202636 5.071756 Vib (V=0) 1 0.267677D+01 0.427611 0.984610 Vib (V=0) 2 0.205574D+01 0.312968 0.720635 Vib (V=0) 3 0.160615D+01 0.205787 0.473843 Vib (V=0) 4 0.152173D+01 0.182337 0.419847 Vib (V=0) 5 0.149113D+01 0.173516 0.399535 Vib (V=0) 6 0.140362D+01 0.147250 0.339055 Vib (V=0) 7 0.132616D+01 0.122596 0.282287 Vib (V=0) 8 0.131251D+01 0.118103 0.271942 Vib (V=0) 9 0.126895D+01 0.103444 0.238188 Vib (V=0) 10 0.118725D+01 0.074543 0.171642 Vib (V=0) 11 0.118321D+01 0.073061 0.168228 Vib (V=0) 12 0.114999D+01 0.060695 0.139756 Vib (V=0) 13 0.110740D+01 0.044304 0.102013 Vib (V=0) 14 0.108901D+01 0.037031 0.085267 Vib (V=0) 15 0.107196D+01 0.030179 0.069490 Vib (V=0) 16 0.105876D+01 0.024797 0.057097 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.503631D+06 5.702112 13.129598 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000248 0.000000667 0.000000279 2 1 -0.000000718 -0.000000544 -0.000000420 3 1 0.000000413 0.000000513 -0.000000433 4 1 0.000000577 -0.000000573 0.000000691 5 6 -0.000002591 0.000001243 -0.000000190 6 6 0.000000162 0.000001344 0.000000138 7 1 -0.000000206 -0.000000647 -0.000001098 8 1 0.000000299 0.000001862 -0.000000832 9 6 0.000000012 0.000001283 -0.000000297 10 1 0.000002112 0.000000555 0.000001028 11 6 0.000001833 -0.000000053 0.000000919 12 1 -0.000000626 -0.000000113 0.000000463 13 1 -0.000000242 0.000000749 -0.000000417 14 1 0.000000087 -0.000000058 -0.000000476 15 6 0.000000421 0.000001193 -0.000000709 16 1 -0.000001596 -0.000000357 0.000000437 17 1 0.000000060 -0.000000547 0.000000053 18 1 0.000000211 0.000000116 0.000000177 19 8 -0.000005618 0.000004792 0.000006945 20 8 0.000009148 -0.000009521 -0.000006164 21 1 -0.000007022 -0.000002953 0.000001514 22 8 0.000003533 0.000001048 -0.000001607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009521 RMS 0.000002552 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016519 RMS 0.000003423 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.49783 0.00180 0.00235 0.00294 0.00508 Eigenvalues --- 0.00847 0.02777 0.03595 0.03715 0.04151 Eigenvalues --- 0.04392 0.04434 0.04502 0.04514 0.04556 Eigenvalues --- 0.04594 0.04717 0.06016 0.07252 0.07578 Eigenvalues --- 0.07899 0.08620 0.09056 0.11037 0.12206 Eigenvalues --- 0.12273 0.12648 0.13677 0.13854 0.14432 Eigenvalues --- 0.14688 0.14994 0.15661 0.17506 0.18679 Eigenvalues --- 0.20039 0.21885 0.23244 0.24711 0.26881 Eigenvalues --- 0.28265 0.28955 0.29287 0.31209 0.32905 Eigenvalues --- 0.33354 0.33714 0.34143 0.34181 0.34270 Eigenvalues --- 0.34334 0.34389 0.34525 0.34854 0.34928 Eigenvalues --- 0.35302 0.36869 0.39745 0.66806 1.12577 Eigenvectors required to have negative eigenvalues: R21 R20 D49 A15 A37 1 -0.77839 0.23524 -0.22933 0.20323 0.19358 A11 R13 A17 D18 D27 1 0.16847 -0.14123 -0.09893 -0.09346 0.08338 Angle between quadratic step and forces= 84.69 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012491 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 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R2 2.05878 0.00000 0.00000 0.00000 0.00000 2.05878 R3 2.05825 0.00000 0.00000 0.00000 0.00000 2.05825 R4 2.87489 0.00000 0.00000 0.00000 0.00000 2.87489 R5 2.89914 -0.00001 0.00000 -0.00001 -0.00001 2.89913 R6 2.87609 0.00000 0.00000 0.00000 0.00000 2.87609 R7 2.73841 -0.00001 0.00000 -0.00001 -0.00001 2.73840 R8 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R9 2.06479 0.00000 0.00000 0.00000 0.00000 2.06479 R10 2.89639 0.00000 0.00000 -0.00001 -0.00001 2.89638 R11 2.07388 0.00000 0.00000 0.00000 0.00000 2.07389 R12 2.89225 0.00000 0.00000 0.00000 0.00000 2.89225 R13 2.62871 0.00000 0.00000 -0.00001 -0.00001 2.62870 R14 2.06003 0.00000 0.00000 0.00000 0.00000 2.06003 R15 2.05619 0.00000 0.00000 0.00000 0.00000 2.05619 R16 2.05880 0.00000 0.00000 0.00000 0.00000 2.05881 R17 2.05350 0.00000 0.00000 0.00000 0.00000 2.05350 R18 2.06003 0.00000 0.00000 0.00000 0.00000 2.06003 R19 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R20 2.60284 -0.00001 0.00000 -0.00001 -0.00001 2.60283 R21 2.01829 0.00001 0.00000 -0.00005 -0.00005 2.01824 A1 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A2 1.89636 0.00000 0.00000 0.00000 0.00000 1.89636 A3 1.91806 0.00000 0.00000 0.00000 0.00000 1.91806 A4 1.89637 0.00000 0.00000 0.00000 0.00000 1.89637 A5 1.93142 0.00000 0.00000 -0.00001 -0.00001 1.93141 A6 1.92599 0.00000 0.00000 0.00001 0.00001 1.92600 A7 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A8 1.93598 0.00000 0.00000 0.00000 0.00000 1.93598 A9 1.78743 0.00000 0.00000 0.00000 0.00000 1.78742 A10 1.97429 0.00000 0.00000 0.00001 0.00001 1.97429 A11 1.90970 -0.00001 0.00000 -0.00001 -0.00001 1.90969 A12 1.93338 0.00000 0.00000 0.00000 0.00000 1.93338 A13 1.87070 0.00000 0.00000 0.00002 0.00002 1.87072 A14 1.89321 0.00000 0.00000 -0.00001 -0.00001 1.89320 A15 2.05654 -0.00002 0.00000 -0.00003 -0.00003 2.05652 A16 1.87594 0.00000 0.00000 0.00001 0.00001 1.87595 A17 1.87698 0.00001 0.00000 0.00002 0.00002 1.87701 A18 1.88339 0.00000 0.00000 -0.00001 -0.00001 1.88338 A19 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A20 1.93297 0.00000 0.00000 0.00001 0.00001 1.93298 A21 1.96354 0.00000 0.00000 -0.00003 -0.00003 1.96352 A22 1.88214 0.00000 0.00000 0.00000 0.00000 1.88214 A23 1.91344 0.00000 0.00000 0.00000 0.00000 1.91344 A24 1.84247 0.00000 0.00000 0.00001 0.00001 1.84248 A25 1.90479 0.00000 0.00000 0.00000 0.00000 1.90479 A26 1.92972 0.00000 0.00000 0.00000 0.00000 1.92972 A27 1.92512 0.00000 0.00000 0.00001 0.00001 1.92513 A28 1.90042 0.00000 0.00000 0.00000 0.00000 1.90042 A29 1.90291 0.00000 0.00000 0.00000 0.00000 1.90292 A30 1.90051 0.00000 0.00000 0.00000 0.00000 1.90051 A31 1.95521 0.00000 0.00000 0.00001 0.00001 1.95522 A32 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A33 1.91825 0.00000 0.00000 0.00000 0.00000 1.91825 A34 1.89651 0.00000 0.00000 0.00000 0.00000 1.89651 A35 1.88754 0.00000 0.00000 0.00000 0.00000 1.88754 A36 1.89463 0.00000 0.00000 0.00000 0.00000 1.89464 A37 1.93745 -0.00001 0.00000 0.00000 0.00000 1.93745 A38 1.82037 0.00000 0.00000 0.00002 0.00002 1.82039 D1 -1.06251 0.00000 0.00000 0.00019 0.00019 -1.06232 D2 1.13069 0.00000 0.00000 0.00020 0.00020 1.13089 D3 -3.08904 0.00000 0.00000 0.00020 0.00020 -3.08884 D4 1.03011 0.00000 0.00000 0.00019 0.00019 1.03030 D5 -3.05987 0.00000 0.00000 0.00019 0.00019 -3.05968 D6 -0.99642 0.00000 0.00000 0.00019 0.00019 -0.99623 D7 3.12969 0.00000 0.00000 0.00018 0.00018 3.12987 D8 -0.96029 0.00000 0.00000 0.00019 0.00019 -0.96010 D9 1.10316 0.00000 0.00000 0.00019 0.00019 1.10335 D10 1.15039 0.00000 0.00000 -0.00009 -0.00009 1.15030 D11 -0.87028 0.00000 0.00000 -0.00010 -0.00010 -0.87039 D12 -3.01511 0.00000 0.00000 -0.00006 -0.00006 -3.01517 D13 -1.02070 0.00000 0.00000 -0.00010 -0.00010 -1.02080 D14 -3.04138 0.00000 0.00000 -0.00011 -0.00011 -3.04149 D15 1.09698 0.00000 0.00000 -0.00007 -0.00007 1.09691 D16 3.09801 0.00000 0.00000 -0.00010 -0.00010 3.09792 D17 1.07733 0.00000 0.00000 -0.00011 -0.00011 1.07723 D18 -1.06749 0.00000 0.00000 -0.00007 -0.00007 -1.06756 D19 3.09994 0.00000 0.00000 0.00011 0.00011 3.10005 D20 -1.07831 0.00000 0.00000 0.00011 0.00011 -1.07820 D21 1.00109 0.00000 0.00000 0.00011 0.00011 1.00120 D22 -1.02419 0.00000 0.00000 0.00012 0.00012 -1.02408 D23 1.08074 0.00000 0.00000 0.00012 0.00012 1.08086 D24 -3.12304 0.00000 0.00000 0.00011 0.00011 -3.12293 D25 1.12726 0.00000 0.00000 0.00011 0.00011 1.12737 D26 -3.05099 0.00000 0.00000 0.00011 0.00011 -3.05088 D27 -0.97159 0.00000 0.00000 0.00011 0.00011 -0.97148 D28 -2.97318 0.00000 0.00000 0.00000 0.00000 -2.97319 D29 1.28039 0.00000 0.00000 0.00000 0.00000 1.28039 D30 -0.90789 0.00000 0.00000 0.00000 0.00000 -0.90790 D31 -1.01697 0.00000 0.00000 0.00015 0.00015 -1.01682 D32 -3.09977 0.00000 0.00000 0.00014 0.00014 -3.09963 D33 1.12608 0.00000 0.00000 0.00013 0.00013 1.12621 D34 1.09748 0.00000 0.00000 0.00017 0.00017 1.09765 D35 -0.98532 0.00000 0.00000 0.00016 0.00016 -0.98516 D36 -3.04266 0.00000 0.00000 0.00015 0.00015 -3.04250 D37 3.11643 0.00000 0.00000 0.00019 0.00019 3.11662 D38 1.03363 0.00000 0.00000 0.00018 0.00018 1.03381 D39 -1.02370 0.00000 0.00000 0.00017 0.00017 -1.02353 D40 1.06673 0.00000 0.00000 0.00017 0.00017 1.06690 D41 -3.12653 0.00000 0.00000 0.00017 0.00017 -3.12636 D42 -1.02345 0.00000 0.00000 0.00017 0.00017 -1.02328 D43 -1.04226 0.00000 0.00000 0.00016 0.00016 -1.04210 D44 1.04766 0.00000 0.00000 0.00015 0.00015 1.04782 D45 -3.13244 0.00000 0.00000 0.00015 0.00015 -3.13228 D46 -3.08658 0.00000 0.00000 0.00016 0.00016 -3.08643 D47 -0.99666 0.00000 0.00000 0.00015 0.00015 -0.99651 D48 1.10643 0.00000 0.00000 0.00015 0.00015 1.10658 D49 -1.41571 0.00001 0.00000 0.00001 0.00001 -1.41570 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000528 0.001800 YES RMS Displacement 0.000125 0.001200 YES Predicted change in Energy=-1.642449D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0895 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0895 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0892 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5213 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5342 -DE/DX = 0.0 ! ! R6 R(5,15) 1.522 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4491 -DE/DX = 0.0 ! ! R8 R(6,7) 1.093 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0926 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5327 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0975 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5305 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3911 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0901 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0881 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0895 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0867 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0901 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0892 -DE/DX = 0.0 ! ! R20 R(19,20) 1.3774 -DE/DX = 0.0 ! ! R21 R(20,21) 1.068 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.5708 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6536 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.8967 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.654 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.6622 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.351 -DE/DX = 0.0 ! ! A7 A(1,5,6) 109.6624 -DE/DX = 0.0 ! ! A8 A(1,5,15) 110.9236 -DE/DX = 0.0 ! ! A9 A(1,5,19) 102.412 -DE/DX = 0.0 ! ! A10 A(6,5,15) 113.1184 -DE/DX = 0.0 ! ! A11 A(6,5,19) 109.4177 -DE/DX = 0.0 ! ! A12 A(15,5,19) 110.7746 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.1832 -DE/DX = 0.0 ! ! A14 A(5,6,8) 108.4729 -DE/DX = 0.0 ! ! A15 A(5,6,9) 117.8313 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.4837 -DE/DX = 0.0 ! ! A17 A(7,6,9) 107.5433 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.9104 -DE/DX = 0.0 ! ! A19 A(6,9,10) 110.3498 -DE/DX = 0.0 ! ! A20 A(6,9,11) 110.7511 -DE/DX = 0.0 ! ! A21 A(6,9,22) 112.5028 -DE/DX = 0.0 ! ! A22 A(10,9,11) 107.8386 -DE/DX = 0.0 ! ! A23 A(10,9,22) 109.632 -DE/DX = 0.0 ! ! A24 A(11,9,22) 105.5656 -DE/DX = 0.0 ! ! A25 A(9,11,12) 109.1365 -DE/DX = 0.0 ! ! A26 A(9,11,13) 110.565 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.3012 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.8859 -DE/DX = 0.0 ! ! A29 A(12,11,14) 109.029 -DE/DX = 0.0 ! ! A30 A(13,11,14) 108.8913 -DE/DX = 0.0 ! ! A31 A(5,15,16) 112.0253 -DE/DX = 0.0 ! ! A32 A(5,15,17) 109.4669 -DE/DX = 0.0 ! ! A33 A(5,15,18) 109.9078 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.6622 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.148 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.5546 -DE/DX = 0.0 ! ! A37 A(5,19,20) 111.0078 -DE/DX = 0.0 ! ! A38 A(19,20,21) 104.2995 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -60.8774 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 64.7838 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) -176.9892 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 59.0212 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) -175.3176 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) -57.0906 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 179.318 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) -55.0208 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) 63.2062 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) 65.9127 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) -49.8636 -DE/DX = 0.0 ! ! D12 D(1,5,6,9) -172.7528 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -58.4819 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -174.2583 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 62.8525 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 177.503 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 61.7267 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -61.1625 -DE/DX = 0.0 ! ! D19 D(1,5,15,16) 177.6136 -DE/DX = 0.0 ! ! D20 D(1,5,15,17) -61.7824 -DE/DX = 0.0 ! ! D21 D(1,5,15,18) 57.3585 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) -58.6818 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 61.9221 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -178.937 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 64.5872 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) -174.8089 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -55.668 -DE/DX = 0.0 ! ! D28 D(1,5,19,20) -170.3509 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 73.3609 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -52.0184 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -58.268 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -177.6036 -DE/DX = 0.0 ! ! D33 D(5,6,9,22) 64.5198 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 62.8808 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) -56.4548 -DE/DX = 0.0 ! ! D36 D(7,6,9,22) -174.3314 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) 178.5585 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 59.2229 -DE/DX = 0.0 ! ! D39 D(8,6,9,22) -58.6537 -DE/DX = 0.0 ! ! D40 D(6,9,11,12) 61.119 -DE/DX = 0.0 ! ! D41 D(6,9,11,13) -179.1372 -DE/DX = 0.0 ! ! D42 D(6,9,11,14) -58.6393 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) -59.7172 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) 60.0266 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) -179.4755 -DE/DX = 0.0 ! ! D46 D(22,9,11,12) -176.8482 -DE/DX = 0.0 ! ! D47 D(22,9,11,13) -57.1045 -DE/DX = 0.0 ! ! D48 D(22,9,11,14) 63.3935 -DE/DX = 0.0 ! ! D49 D(5,19,20,21) -81.1143 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-NODE131\Freq\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\31-Mar-2018\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Freq\\M007\\0,2\C,2.123918182,-1.1742226137,-0.755563462\H,2.11076638 21,-2.2026981357,-0.3963409981\H,1.9082176089,-1.176904322,-1.82345288 11\H,3.1214617479,-0.7645442831,-0.6026721886\C,1.0918469183,-0.349195 5243,-0.0015163469\C,-0.3080131097,-0.9293099998,-0.2413207025\H,-0.33 06590625,-1.9196393627,0.2207255173\H,-0.4468260919,-1.0654638841,-1.3 165201188\C,-1.5098540335,-0.1425242471,0.2932074888\H,-1.4236510979,- 0.0047610947,1.3785611035\C,-2.8150721058,-0.8929666762,0.0180466768\H ,-2.7875474468,-1.856413589,0.527334711\H,-3.6673325286,-0.3247705877, 0.3851220936\H,-2.9367884989,-1.0599729214,-1.0516469663\C,1.451181925 4,-0.2458287089,1.4737995754\H,0.7476298305,0.3748576502,2.0220728554\ H,1.4567154212,-1.2417677815,1.9170128648\H,2.4440864016,0.1881797068, 1.5841684398\O,1.1945740475,0.943947172,-0.6473768562\O,0.4802076068,1 .8984901975,0.0423057679\H,-0.5283399622,1.7567219269,-0.27930191\O,-1 .6534781342,1.0952680785,-0.3250706638\\Version=EM64L-G09RevD.01\State =2-A\HF=-462.0059791\S2=0.758057\S2-1=0.\S2A=0.750034\RMSD=4.793e-09\R MSF=2.552e-06\ZeroPoint=0.1845051\Thermal=0.1944711\Dipole=-0.0839436, -1.382072,0.4246584\DipoleDeriv=0.0407223,0.0740892,0.0392922,0.096376 1,0.0095036,-0.0202965,-0.0230218,-0.0351748,0.024009,0.043516,-0.0251 973,0.0207253,0.0515991,-0.0836416,0.0425409,0.0159268,0.0761101,0.042 0943,0.050449,0.0071599,-0.059638,-0.0063364,0.0710756,0.0037969,-0.01 00017,-0.0283363,-0.1107369,-0.0884484,-0.0213742,-0.0040524,-0.093815 3,0.0398697,-0.0187037,-0.0349673,-0.0310187,0.0617428,0.4624758,0.035 6845,0.0159396,-0.529297,0.4611173,-0.0712198,0.3614303,-0.0691847,0.3 827603,-0.1664799,-0.0099756,0.0306616,0.170617,-0.011304,-0.0331758,- 0.019925,0.0073558,0.0554208,0.1502619,0.0155164,0.0061155,0.0286799,- 0.089715,0.0545196,0.0150728,0.081875,0.0282941,-0.005283,-0.0065201,- 0.0371375,0.0059451,0.0651125,-0.0088612,-0.0292576,-0.0518923,-0.1167 523,-0.1382716,-0.2074505,0.0476312,-0.0532026,0.326381,-0.0715166,-0. 0017645,-0.093664,0.3241059,0.1374562,0.0543447,-0.0361129,-0.1237564, -0.0355064,-0.0344505,0.0537974,0.0225878,-0.1634275,0.3474235,0.09980 81,-0.0278021,-0.0864724,0.0252861,0.0109272,0.1371753,0.0730683,0.099 9941,-0.0381733,-0.0157674,-0.0224668,-0.0964075,-0.0857742,0.067544,- 0.0150386,0.0625652,0.0333403,-0.0663382,0.0341692,0.0325856,0.1083554 ,0.0321417,-0.0431571,0.0478965,-0.0357779,0.053812,0.0370667,-0.01548 ,0.0287317,-0.0098606,0.0586673,-0.009863,-0.0663451,-0.0529414,-0.101 2836,0.0159807,0.0179515,-0.0261495,0.0917234,0.0336758,-0.0636459,-0. 0095495,0.0003209,-0.1134749,-0.0087786,0.0536331,0.0752095,0.0287905, 0.0311141,-0.0640038,0.048995,-0.0346313,0.0054298,0.0636257,-0.018623 7,-0.0018534,0.0284919,-0.0922382,0.0861575,-0.0532098,0.0437122,0.040 1105,-0.0823444,-0.0559831,-0.0498349,-0.0838842,0.0500927,-0.0158393, 0.010273,0.0074733,0.0491024,-0.956036,-0.2464983,-0.0544188,1.1009527 ,-0.1786763,0.0726078,0.5011793,0.1794033,-0.2930485,1.5896109,0.37532 3,0.0612535,-0.9642668,-0.5575882,0.0987842,-0.392527,0.0215223,-0.160 1719,-1.9038067,-0.4591757,-0.0308846,-0.6670239,0.1652227,-0.059505,- 0.2202587,-0.1505603,0.2023334,0.5153716,0.3143664,-0.0077948,1.002792 ,-0.234816,0.07736,-0.3158799,0.0071877,-0.3436541\Polar=138.4296847,7 .8074269,90.1960724,-0.3964665,1.0501495,79.5943071\PG=C01 [X(C6H13O3) ]\NImag=1\\0.54018028,0.04056514,0.55974942,0.03851434,-0.02886780,0.5 6178086,-0.04682507,-0.00525200,0.00256394,0.04860936,-0.00296035,-0.2 8671770,0.08419909,0.00302610,0.31119247,0.00179464,0.08642101,-0.0765 6890,-0.00396916,-0.09253758,0.08041721,-0.06064520,0.00027354,-0.0559 1622,-0.00103052,-0.00006514,0.00122811,0.06317323,0.00027197,-0.04684 594,0.00199480,0.00666291,0.00180108,0.03028572,-0.00202071,0.04708709 ,-0.05342476,0.00015010,-0.30501015,-0.00179446,-0.00083613,-0.0083652 7,0.05764253,0.00072056,0.33163609,-0.27139772,-0.09349378,-0.03570975 ,0.00159041,0.00087100,0.00032153,-0.00452107,-0.00175616,-0.00014939, 0.29572613,-0.09614163,-0.08705018,-0.01554847,-0.02778602,-0.00985053 ,-0.00565030,0.00150697,-0.00041743,0.00036455,0.10188622,0.09079365,- 0.03742888,-0.01628998,-0.05446876,0.01074930,0.00358536,0.00083046,-0 .02889756,-0.01277178,-0.00266378,0.03758410,0.01879785,0.05545360,-0. 13305684,0.03439764,0.04106147,0.00072465,-0.00346545,-0.00171118,0.00 420466,-0.00448865,-0.00436966,-0.02224560,0.01805559,0.01580409,0.507 10237,0.04289142,-0.10032938,-0.03368581,0.01954454,-0.01550888,-0.015 32431,-0.00161848,-0.00134813,0.00066567,-0.00926560,0.00571046,0.0074 3770,-0.01033144,0.43225758,0.03977263,-0.02723523,-0.10954972,-0.0096 8754,0.00809743,0.00482094,0.02294620,-0.01870985,-0.01715396,-0.00406 694,0.00281139,0.00101024,-0.01664106,0.04541131,0.52199100,-0.0325086 6,-0.00593200,-0.00101934,0.00043850,-0.00108491,-0.00032525,0.0013345 0,-0.00106295,-0.00136542,-0.00259593,0.00159688,0.00158167,-0.1568565 5,-0.02314184,-0.01429822,0.46116427,0.01645823,0.00986475,0.00279587, 0.00021948,0.00014154,0.00002557,-0.00000528,-0.00001723,0.00020391,0. 00408873,-0.00198693,-0.00228620,-0.02674587,-0.08534331,-0.01423759,0 .00125592,0.53827895,0.01529045,0.00451103,0.00214969,-0.00032118,0.00 053343,0.00026200,0.00149875,0.00035730,0.00022699,0.00274109,-0.00124 335,-0.00171977,-0.02197006,-0.01321423,-0.08622749,0.01348536,-0.0381 3952,0.58978183,0.00041047,-0.00040803,0.00042506,-0.00085307,0.000261 69,0.00015987,-0.00007143,0.00004487,-0.00005575,0.00020861,0.00028377 ,-0.00018301,0.00005833,-0.02406182,0.01225210,-0.04484282,-0.00553887 ,0.00138767,0.05560504,0.00095074,0.00005473,-0.00001235,-0.00000082,0 .00065888,0.00003839,0.00000089,0.00004499,-0.00012974,-0.00005344,0.0 0022706,-0.00023230,0.00140778,-0.01314035,0.00658830,-0.00561280,-0.2 5883518,0.10049457,0.00519488,0.28202865,0.00026423,0.00031172,-0.0002 0023,0.00039474,-0.00012711,0.00024757,0.00002349,0.00014856,0.0000503 9,0.00005853,-0.00026120,-0.00008977,-0.00129473,-0.00514738,0.0007194 4,0.00169398,0.10050348,-0.09360868,-0.00266502,-0.11065148,0.09840395 ,0.00083820,-0.00035498,-0.00183888,-0.00002088,0.00008091,0.00002166, -0.00091453,0.00002425,0.00083378,0.00037463,0.00001830,0.00028831,-0. 00639140,-0.00236400,-0.03114053,-0.05150780,-0.00397050,-0.03091480,- 0.00065922,0.00019637,0.00102734,0.06353438,0.00116230,0.00018942,0.00 018322,0.00000559,-0.00004055,0.00022494,0.00009392,0.00042878,0.00025 321,0.00012666,-0.00025037,0.00001824,-0.00359326,-0.00290716,-0.01441 990,-0.00389955,-0.05105966,-0.02854978,0.00358107,0.00495206,0.028527 22,0.00357352,0.05105356,0.00117115,0.00023053,0.00072614,-0.00012261, -0.00008684,-0.00009387,-0.00019012,0.00021840,0.00061635,0.00012285,- 0.00001214,0.00037793,-0.00079838,0.00020178,-0.00748880,-0.03275092,- 0.03007392,-0.29938623,-0.00133639,-0.00228573,-0.01119083,0.03356439, 0.03474010,0.32604734,-0.00212581,-0.00198926,-0.00209217,-0.00010205, 0.00055752,-0.00012568,-0.00000182,-0.00021234,0.00025649,-0.00012865, 0.00076446,0.00078227,-0.02062995,0.00896602,0.01155220,-0.13507466,0. 03892330,0.02729610,0.00039293,0.00018699,0.00228632,0.00057848,-0.000 14684,-0.00035586,0.44341227,-0.00328416,-0.00274966,-0.00049610,0.000 09449,-0.00014571,-0.00017503,0.00007147,0.00000281,-0.00007408,-0.001 77460,0.00043993,0.00044114,0.00054759,0.02374759,0.00648628,0.0231325 1,-0.08893180,-0.02009851,0.02105189,-0.01587400,-0.01163620,0.0029635 3,-0.00343830,-0.00119098,-0.01552930,0.42833223,-0.00092489,-0.000523 28,-0.00027187,-0.00000329,-0.00013276,-0.00009896,-0.00028949,-0.0000 6577,0.00036993,-0.00034554,-0.00012536,0.00088193,-0.00038351,0.00609 499,0.00382480,0.02613566,-0.02266632,-0.10020929,-0.01129256,0.008270 96,0.00374482,0.02749014,-0.02030369,-0.01567681,0.02336552,0.01371720 ,0.57275902,-0.00020473,-0.00021794,-0.00002687,0.00011779,-0.00010891 ,0.00000505,0.00014737,0.00000997,-0.00019806,-0.00019492,-0.00000312, -0.00011357,0.00107497,0.00115288,0.00001206,0.00212198,0.00417502,0.0 2757533,0.00078698,-0.00049669,-0.00083060,-0.00392731,0.00286831,0.00 220034,-0.04954903,0.00361025,-0.02043402,0.05911540,0.00016341,0.0002 5076,-0.00019190,-0.00008549,0.00009516,0.00001354,-0.00005632,-0.0000 5396,0.00012655,0.00013874,-0.00001624,0.00006523,-0.00051869,-0.00184 338,0.00116401,-0.00104345,-0.00004394,-0.01755719,-0.00055612,0.00048 520,0.00054726,0.00286417,-0.00144203,-0.00134392,-0.00193542,-0.05053 801,-0.04192467,0.00124872,0.06641513,0.00019023,0.00001105,0.00019390 ,-0.00000415,-0.00006532,-0.00003878,-0.00005726,0.00005758,0.00017089 ,0.00008678,0.00000580,-0.00000721,-0.00095237,0.00074455,-0.00125700, -0.00053355,-0.00384666,-0.01116142,0.00035582,-0.00075356,-0.00017777 ,0.00144427,-0.00137360,0.00036715,-0.01489975,-0.04510805,-0.27970243 ,0.02105189,0.03500366,0.31321794,-0.00145178,-0.00133354,0.00013877,0 .00020706,-0.00027529,-0.00008080,0.00000982,0.00014706,0.00001151,-0. 00053385,0.00036350,0.00024617,-0.00231094,0.00777935,0.00006713,-0.03 295298,-0.01437136,-0.00303126,0.00042537,-0.00224103,-0.00086472,0.00 142486,-0.00095508,-0.00074628,-0.14073897,-0.02398476,-0.02719582,-0. 00760690,-0.00237790,-0.00074557,0.48785175,0.00083046,0.00093983,0.00 019956,-0.00007467,0.00005043,0.00005288,-0.00003422,-0.00003822,-0.00 002988,0.00044881,-0.00015776,-0.00019286,0.00134276,-0.00560554,-0.00 101545,0.01509357,0.01002295,0.00126971,0.00065447,0.00101479,0.000256 59,0.00045648,0.00009413,0.00028219,-0.04564609,-0.08408572,-0.0172793 6,-0.00718492,-0.00234747,-0.00163026,-0.05789809,0.54851959,0.0000558 7,0.00007321,0.00038637,0.00007331,-0.00014844,-0.00000053,0.00000488, 0.00008920,-0.00002402,0.00011611,0.00005607,-0.00008624,-0.00007008,- 0.00078649,-0.00207350,0.01385501,0.00429246,0.00066772,-0.00172265,0. 00084277,0.00049132,0.00168738,0.00043039,0.00044095,-0.02015459,-0.00 940516,-0.07524455,-0.02732879,-0.01813323,-0.00571713,-0.02273649,-0. 00888098,0.57356020,0.00021969,0.00024500,-0.00007785,-0.00008237,0.00 010131,0.00001488,-0.00000774,-0.00004574,0.00000216,0.00009986,-0.000 05699,-0.00002766,0.00026391,-0.00129859,0.00034909,0.00077098,0.00027 402,0.00042025,-0.00079104,0.00058239,-0.00001472,-0.00003900,0.000023 58,0.00001604,-0.00219317,-0.02735758,0.01418106,0.00129417,0.00068185 ,-0.00011818,-0.04406877,0.00867421,-0.00357986,0.04914955,0.00013916, 0.00013706,-0.00010030,-0.00005110,0.00008957,0.00001409,0.00000232,-0 .00003871,-0.00000024,0.00005288,-0.00004114,-0.00000483,0.00009403,-0 .00107896,0.00034819,0.00107875,0.00071096,-0.00000451,0.00001897,0.00 075673,0.00008742,-0.00003317,0.00001197,-0.00011190,0.00195122,-0.014 70418,0.00856781,0.00044583,0.00008282,-0.00058269,0.00783572,-0.25492 989,0.11191800,-0.00658235,0.27661160,0.00005114,0.00004988,-0.0000019 8,0.00000962,-0.00000309,0.00001541,0.00000076,0.00000966,-0.00000676, 0.00001134,-0.00002419,-0.00001072,0.00016412,-0.00024839,0.00008025,0 .00004041,0.00010801,0.00014732,0.00042415,-0.00012712,0.00021031,-0.0 0002456,0.00013279,-0.00001021,-0.00091279,-0.00790701,0.00095701,0.00 033821,0.00024047,0.00019271,-0.00356615,0.11230439,-0.10567266,0.0053 3767,-0.12255377,0.11045897,-0.00044102,-0.00043321,-0.00015608,0.0000 4280,-0.00002129,-0.00002239,0.00002194,0.00000651,0.00000974,-0.00020 788,0.00008133,0.00010072,0.00024015,0.00251315,0.00063105,-0.00492601 ,-0.00397922,-0.00186709,0.00029776,-0.00025742,-0.00017218,0.00013990 ,-0.00009608,0.00001640,-0.02146769,0.01372757,0.00974470,0.00088249,0 .00041236,-0.00032940,-0.21113931,0.11194581,0.07209865,0.00047502,-0. 00071860,-0.00039002,0.23079148,-0.00025727,-0.00023026,-0.00002844,0. 00001465,-0.00001996,-0.00002040,0.00000117,0.00000583,0.00000972,-0.0 0009507,0.00006057,0.00005305,-0.00066195,0.00129161,0.00005820,-0.002 34145,-0.00203381,-0.00033166,-0.00023490,0.00019709,-0.00023115,-0.00 004880,-0.00012201,0.00006823,-0.01387184,0.00789487,0.00686919,0.0008 0336,0.00067795,0.00036195,0.11398377,-0.12378139,-0.05050248,0.021575 85,-0.01313958,-0.01085676,-0.12115703,0.13071649,-0.00011666,-0.00005 198,-0.00005133,-0.00000047,0.00000612,-0.00000599,-0.00000449,-0.0000 1362,0.00000249,-0.00003388,0.00002570,0.00001874,-0.00033114,0.000001 60,0.00072693,-0.00082322,-0.00074610,0.00004295,0.00007887,-0.0003898 5,-0.00012617,-0.00036958,0.00010799,0.00044877,-0.00552675,0.00500304 ,0.00085412,-0.00010307,0.00072902,0.00033437,0.07285507,-0.05035544,- 0.08063087,-0.01339306,0.00761914,0.00528693,-0.07816767,0.05474237,0. 08195000,-0.00001782,0.00004732,0.00001022,-0.00001439,0.00000313,-0.0 0000447,-0.00002709,-0.00000509,0.00003179,0.00003314,0.00000738,0.000 00727,-0.00010883,-0.00040261,0.00033401,0.00202008,-0.00001120,-0.001 80141,-0.00015286,0.00016962,0.00004323,-0.00059079,0.00004899,0.00073 050,-0.00553839,-0.00533970,-0.02859292,-0.00413426,-0.00318174,-0.000 67720,-0.05007430,-0.00262154,-0.02517595,-0.00119856,-0.00013476,-0.0 0073082,0.00397702,0.00240021,0.02532613,0.05459271,-0.00003150,-0.000 03426,0.00002331,0.00001894,-0.00001898,0.00000729,0.00000378,0.000022 35,-0.00000166,-0.00001451,0.00000125,-0.00000714,0.00005180,0.0000666 8,-0.00003966,0.00135712,0.00002668,0.00034048,-0.00007415,0.00005089, 0.00016668,-0.00003497,0.00043148,0.00027618,-0.00283100,-0.00527855,- 0.01603231,-0.00259520,-0.00110276,-0.00045044,-0.00272275,-0.05299464 ,-0.03848841,0.00317403,0.00617671,0.02830151,-0.00283399,-0.00260257, -0.01681367,0.00627846,0.05355617,-0.00003502,-0.00001146,-0.00004399, -0.00000831,0.00001516,-0.00000990,-0.00000686,-0.00001303,0.00002060, -0.00000759,0.00000837,0.00001069,0.00002232,-0.00022827,0.00044912,0. 00088359,0.00049129,0.00063813,-0.00007633,-0.00004823,-0.00001054,-0. 00060369,0.00031371,0.00042330,-0.00190044,-0.00124686,-0.00671625,-0. 00100891,-0.00063239,0.00115512,-0.02641576,-0.03944223,-0.30865076,-0 .00095628,-0.00332835,-0.01235528,-0.00148173,-0.00036478,-0.00887681, 0.03074958,0.04390320,0.33299167,0.00493949,0.00157547,0.02357452,0.00 036401,-0.00057655,-0.00034969,-0.00289963,0.00265359,0.00350813,0.000 79893,0.00026418,0.00095889,-0.08864999,-0.00322013,-0.02786503,-0.009 47740,-0.00483965,-0.03271706,0.00096660,0.00078696,-0.00014066,-0.005 69453,-0.00199237,-0.00112226,0.00061891,-0.00114250,-0.00100018,-0.00 100098,0.00009460,-0.00030831,-0.00011200,0.00014486,-0.00003541,0.000 09372,0.00002829,0.00000883,-0.00013270,0.00001388,0.00013147,0.000101 43,0.00002878,0.00018516,0.58246003,-0.00413090,-0.00024392,-0.0213719 9,-0.00029691,0.00010067,-0.00020068,0.00242627,-0.00221960,-0.0025393 8,-0.00079782,0.00056711,0.00093568,-0.00116238,-0.07701114,-0.0223878 6,-0.00333475,0.00113944,-0.01282854,0.00000388,0.00008018,-0.00027304 ,-0.00265105,-0.00068816,-0.00060704,0.00056472,-0.00120305,0.00107521 ,-0.00009034,0.00050726,-0.00060313,-0.00074636,0.00029598,-0.00055062 ,0.00019121,0.00017614,0.00000829,-0.00010803,-0.00007051,0.00007899,- 0.00002951,-0.00010964,0.00003865,-0.00097109,0.59015937,-0.00029402,- 0.00583355,-0.02373473,-0.00068144,0.00075087,0.00038195,0.00126940,-0 .00092933,-0.00072240,-0.00125020,0.00087567,0.00078355,-0.02367776,-0 .01590733,-0.17719321,-0.00663945,-0.00435899,-0.00629303,-0.00005184, 0.00029300,-0.00013873,0.00070733,0.00047196,0.00121139,0.00047741,0.0 0044057,0.00103288,-0.00002385,0.00006643,-0.00032697,0.00035260,-0.00 023488,-0.00030866,-0.00000125,0.00001236,-0.00001520,0.00014535,0.000 06301,0.00002881,-0.00011651,-0.00006125,-0.00003721,-0.03240839,0.000 74266,0.48511365,-0.00012265,0.00013058,-0.00118736,-0.00015482,0.0000 9922,-0.00006550,0.00056533,0.00005179,-0.00040877,0.00043464,0.000028 50,-0.00028913,0.00664070,-0.00712735,-0.00311509,0.00032136,-0.000209 88,0.00067473,-0.00004131,-0.00000714,0.00003446,0.00010664,0.00014671 ,0.00010966,-0.00128800,-0.00008795,-0.00086684,-0.00172191,-0.0004638 0,-0.00071825,0.00017384,-0.00005718,0.00007934,-0.00003657,-0.0000312 4,0.00000241,0.00003414,0.00001601,0.00000068,0.00000994,0.00000605,0. 00000271,-0.16593789,0.10226308,0.08966163,0.17914862,-0.00050411,0.00 026225,-0.00062685,-0.00013956,0.00040485,0.00018696,0.00039620,0.0002 3932,-0.00001769,0.00022577,-0.00004768,-0.00000877,0.00017594,-0.0018 5750,-0.00031649,0.00028178,-0.00005144,-0.00028124,0.00010183,-0.0000 4100,-0.00006109,-0.00006855,0.00003649,0.00009037,-0.00013964,0.00039 416,-0.00102557,-0.00037277,0.00024765,0.00057816,0.00020284,-0.000039 71,0.00032891,-0.00008669,-0.00009238,-0.00001936,0.00000571,0.0000170 2,-0.00001209,0.00009710,0.00005782,0.00004748,0.10263500,-0.13638052, -0.08045098,-0.11293229,0.14617631,-0.00275117,0.00100202,-0.00606879, -0.00018181,-0.00008145,0.00019999,0.00126581,-0.00121388,-0.00110179, -0.00017668,0.00018434,0.00013046,0.02322608,-0.01959321,-0.01396016,0 .00080209,0.00041873,0.00077737,-0.00005333,0.00006943,-0.00001035,0.0 0008649,0.00014790,0.00005921,-0.00043112,-0.00028968,-0.00035771,-0.0 0081877,-0.00003628,0.00042834,-0.00007268,0.00005676,0.00025164,0.000 02142,0.00002118,0.00000182,-0.00001946,-0.00001776,-0.00000350,0.0001 3659,0.00005130,0.00002862,0.08772823,-0.07791897,-0.11570849,-0.09554 741,0.08664872,0.12535532,0.00001597,0.00001397,0.00044108,0.00024665, 0.00008836,0.00031360,-0.00017473,0.00003010,-0.00006548,0.00001247,-0 .00018153,0.00004747,-0.00188207,0.00694591,-0.00158754,-0.00000312,0. 00025801,-0.00009307,-0.00042562,-0.00030821,-0.00055493,0.00011368,-0 .00008365,0.00016608,-0.00026138,0.00020680,-0.00016618,0.00009022,0.0 0008339,0.00014077,0.00011385,0.00000331,0.00003289,-0.00005810,-0.000 06091,-0.00000897,0.00001209,0.00000067,0.00000052,0.00000077,-0.00000 434,0.00000577,-0.04665472,0.00042784,-0.00094880,0.00030765,0.0189453 4,-0.01025882,0.04580763,-0.00002271,-0.00000855,-0.00044029,-0.000069 65,0.00037106,-0.00020909,-0.00000312,0.00027198,0.00006566,0.00009097 ,-0.00000872,0.00006530,-0.00064494,0.00085538,-0.00242048,-0.00036898 ,-0.00032209,-0.00004876,-0.00008362,0.00043757,-0.00027677,0.00013636 ,0.00025136,0.00000551,0.00036682,-0.00023523,0.00012988,-0.00010026,- 0.00004324,-0.00003691,-0.00018634,0.00000295,-0.00006451,0.00008053,0 .00008198,0.00000718,-0.00000501,-0.00001256,0.00000029,0.00001112,0.0 0000285,0.00000476,0.00098094,-0.27176759,0.09946893,-0.00147021,-0.01 506598,0.00751242,-0.00075448,0.29435449,0.00029059,0.00079822,0.00109 464,0.00023655,-0.00070076,-0.00054677,-0.00016000,-0.00021822,0.00039 816,0.00006136,-0.00007095,-0.00009701,0.00140356,0.02953756,-0.009166 56,0.00033437,0.00038318,0.00085850,-0.00060504,-0.00060455,-0.0001540 7,0.00027372,-0.00025957,0.00022552,-0.00052726,0.00046983,-0.00005661 ,0.00008157,-0.00010505,0.00000191,0.00030282,-0.00009860,0.00013248,- 0.00010980,-0.00009813,0.00000962,0.00003788,0.00001713,-0.00000306,-0 .00001274,0.00002087,-0.00001975,-0.00128220,0.09676226,-0.09019771,-0 .00160166,-0.01518813,0.00722638,0.00166546,-0.10751478,0.09813373,0.0 0063999,0.00053384,0.00095272,0.00001364,0.00009546,-0.00001096,0.0001 9210,0.00018814,-0.00000657,0.00057985,-0.00016392,-0.00000532,-0.0089 1338,-0.00323829,-0.00080791,0.00093355,0.00042201,-0.00162017,0.00013 340,0.00003614,0.00018094,-0.00043444,-0.00024347,-0.00016708,0.000517 64,-0.00048534,0.00027771,0.00011998,0.00005738,-0.00027525,-0.0002155 2,0.00008325,-0.00013736,0.00006278,0.00004501,0.00000152,-0.00005628, -0.00001491,0.00001404,-0.00003941,-0.00003173,0.00000818,-0.27289934, -0.09839660,-0.02274328,-0.01775931,-0.00921900,-0.00228622,0.00214259 ,0.00144139,0.00060556,0.29395659,-0.00047621,-0.00029572,0.00018256,- 0.00012646,-0.00000320,-0.00007709,0.00028018,0.00005359,0.00012143,0. 00031651,0.00007250,-0.00057919,-0.00153934,-0.00285650,0.00115534,0.0 0023521,0.00023511,-0.00074260,0.00030089,0.00040911,0.00001616,-0.000 33681,0.00031003,-0.00014738,0.00009394,-0.00002656,-0.00024870,-0.000 12067,-0.00007750,0.00022405,0.00005885,-0.00000736,0.00017800,-0.0000 0477,-0.00000904,0.00000094,-0.00001992,0.00000849,-0.00000383,0.00006 242,0.00003401,0.00000046,-0.09825961,-0.08988434,-0.01081112,0.017824 07,0.00837512,0.00247859,-0.02686042,-0.01021891,-0.00379092,0.1081195 6,0.09287326,-0.00141269,0.00008717,0.00140135,0.00011040,0.00001333,- 0.00004943,0.00018566,0.00030561,0.00027029,0.00080296,-0.00016859,-0. 00049610,-0.03160204,-0.01442339,-0.00458567,-0.00006072,0.00033316,-0 .00670833,0.00021839,-0.00002952,0.00013965,-0.00192306,-0.00069904,-0 .00035146,0.00049292,-0.00044921,-0.00061201,-0.00012171,0.00016267,0. 00041529,-0.00020884,0.00015262,0.00011101,0.00003320,0.00000870,-0.00 000061,-0.00009072,-0.00002426,0.00003244,0.00010320,0.00002734,0.0000 7053,-0.02011313,-0.00880486,-0.04903327,0.01420036,0.00777191,0.00129 512,0.01285655,0.00412429,0.00061871,0.02549667,0.01218295,0.05460818, 0.00004717,0.02880459,-0.00704568,-0.00318838,0.00313848,0.00182879,0. 00047847,-0.00022530,-0.00048260,0.00181018,-0.00019833,-0.00119807,-0 .06616682,-0.02172674,0.02598311,-0.00076491,-0.03041089,0.01861419,-0 .00393964,-0.00370216,-0.00056396,0.00138382,0.00077005,0.00053061,-0. 00259645,0.00083914,-0.00779228,-0.00069773,-0.00057745,0.00172185,0.0 0413748,-0.00099664,0.00396849,-0.00107772,-0.00149498,-0.00050740,0.0 0031992,0.00067810,-0.00013475,0.00020568,0.00019967,-0.00022456,0.002 15677,0.00836454,-0.00418718,-0.00044873,-0.00021869,0.00047099,0.0001 2788,0.00123615,-0.00256155,0.00125644,0.00064557,0.00158841,0.1918959 2,0.00715147,-0.03763199,0.00596640,0.00215575,-0.00236286,-0.00134191 ,-0.00083787,0.00095096,0.00092393,-0.00181335,0.00150511,0.00081914,- 0.03339677,-0.10188930,0.05116199,-0.00751738,-0.03713329,0.01551879,- 0.00864675,-0.00216335,-0.00083008,0.00173906,0.00106825,-0.00012019,0 .01125392,-0.01091501,0.00199783,-0.00295271,0.00338607,-0.00199141,-0 .00797817,0.00356915,-0.00307446,0.00249632,0.00231443,-0.00010957,-0. 00121813,-0.00061892,0.00005064,0.00019151,-0.00050547,0.00042621,0.00 146162,-0.01827911,0.01400121,0.00060164,0.00031677,-0.00059114,0.0014 6463,0.00039212,0.00338952,-0.00038916,0.00141630,-0.00108314,-0.06902 485,0.34304966,-0.00086402,-0.01800520,0.00826316,0.00293745,-0.003541 90,-0.00206832,-0.00039904,-0.00053227,0.00067691,-0.00069902,0.000253 41,0.00050541,0.02692188,0.03816619,-0.12095857,0.00265222,0.00448780, 0.00220728,-0.00094861,-0.00092073,0.00074704,0.00120578,-0.00044464,0 .00117515,0.00649332,-0.00183400,-0.00237339,-0.00179482,0.00164477,-0 .00090267,-0.00413477,0.00052518,-0.00109397,0.00085899,0.00090001,-0. 00027907,-0.00013429,-0.00030346,-0.00000709,-0.00002059,-0.00026509,0 .00023144,0.00174334,0.04321548,-0.02260180,0.00141494,-0.00036247,0.0 0117886,-0.00094910,-0.00176208,-0.00875637,0.00004806,0.00039208,0.00 267981,-0.11693648,0.00063927,0.24722465,-0.00037472,0.00150385,-0.001 72845,0.00018393,-0.00060129,0.00080128,0.00012663,0.00018895,-0.00006 164,-0.00072378,0.00035362,0.00016897,-0.01364925,0.03720477,-0.010605 76,0.00297312,-0.00835320,-0.00099011,-0.00533463,-0.00055817,0.000094 62,0.00081731,0.00004029,0.00007860,0.00999779,-0.00299546,0.00395010, -0.00315387,0.00450095,-0.00330357,-0.01146416,0.00214920,-0.00623636, 0.00305200,0.00307457,-0.00002258,-0.00080219,-0.00102404,0.00015766,- 0.00015257,-0.00080236,0.00063595,0.00044428,-0.00493274,0.00000033,-0 .00005189,0.00146471,-0.00070637,0.00059421,-0.00113807,0.00281820,-0. 00089970,0.00027172,-0.00090248,-0.07615518,0.05520021,0.05427476,0.22 428209,-0.00220954,-0.00811537,0.00528008,0.00208843,-0.00018102,-0.00 153522,-0.00037475,-0.00002480,0.00005430,0.00080793,-0.00000878,0.000 10530,0.03015510,-0.05046215,-0.02204673,-0.00020818,0.00598583,-0.002 70209,0.00217997,0.00168401,0.00031767,-0.00017911,-0.00037578,-0.0002 8476,-0.01706522,0.00135435,0.00368210,0.00409147,-0.00381369,0.000996 50,0.00915838,-0.00233416,0.00201051,-0.00233852,-0.00180912,0.0002972 9,0.00035357,0.00048045,0.00006437,-0.00035082,0.00026133,-0.00054213, -0.00020663,0.00508012,0.00111144,0.00108665,-0.00278184,0.00074498,-0 .00002123,0.00048855,-0.00259795,0.00116494,-0.00057372,0.00060947,0.0 5317207,-0.14231225,-0.06542442,-0.02486220,0.22859969,-0.00109800,0.0 0263905,0.00013107,-0.00005542,0.00076585,0.00064006,-0.00014029,0.000 44669,0.00058265,0.00028844,0.00004033,-0.00017146,-0.00552876,-0.0056 2979,0.01439061,0.00151785,0.00256055,-0.00515482,0.00004635,0.0015362 7,0.00097046,0.00021222,0.00008696,-0.00004490,-0.00838299,0.00869144, 0.00719305,0.00303550,-0.00304942,0.00141371,0.00335073,-0.00130988,-0 .00113182,-0.00058855,-0.00064427,0.00079630,0.00027473,0.00015799,0.0 0005476,0.00000631,0.00042717,-0.00017799,-0.00038464,0.00428705,-0.00 177855,-0.00201905,0.00257463,0.00050613,-0.00113368,0.00122701,0.0007 1008,0.00017997,-0.00033596,-0.00007956,0.06943041,-0.09607548,-0.1192 9035,0.01949448,0.11754351,0.15291606,0.00283014,0.00239746,-0.0017597 8,-0.00077699,0.00158267,0.00028176,-0.00003119,-0.00072901,0.00013938 ,0.00137955,-0.00079641,-0.00026488,0.00232640,-0.02880717,0.01264551, -0.00191259,0.00707460,-0.00041241,0.00451876,0.00117981,-0.00018743,- 0.00065634,0.00007918,-0.00017148,-0.01627263,-0.00456757,0.00558653,0 .00653065,-0.00623011,0.00223835,0.01857206,-0.00212077,0.00619540,-0. 00423128,-0.00343112,0.00013219,0.00099259,0.00127432,-0.00007639,-0.0 0029648,0.00077358,-0.00093540,0.00086033,0.00493720,0.00069498,-0.000 46436,-0.00142386,-0.00051463,-0.00043984,0.00094602,-0.00206685,0.001 06960,-0.00058443,0.00052970,-0.06318209,0.07872600,0.04106856,-0.0011 1190,-0.06540973,-0.06337182,-0.03278150,0.00083494,-0.00018273,-0.000 10222,-0.00017469,0.00031088,-0.00009118,-0.00002044,-0.00016407,0.000 04280,0.00027402,-0.00025742,-0.00006521,0.00711209,-0.01034827,0.0040 1373,-0.00168933,0.00112553,0.00131299,0.00224515,0.00013651,-0.000375 60,-0.00037890,-0.00005408,-0.00004720,-0.01253863,-0.00931520,-0.0027 9816,0.00060888,-0.00093173,0.00117675,0.00437483,-0.00175483,0.004002 11,-0.00148818,-0.00129456,-0.00017372,0.00036560,0.00046513,-0.000091 37,0.00019725,0.00037412,-0.00016363,0.00014766,0.00137972,0.00030368, 0.00001135,-0.00043502,0.00013273,-0.00015311,0.00037989,-0.00073105,0 .00019102,-0.00016363,0.00012033,0.00902422,0.01898505,0.01724246,0.03 729440,-0.04654870,-0.02627287,-0.07481375,0.03801382,0.00053754,0.000 13492,0.00013808,-0.00009400,0.00010280,-0.00005619,0.00000290,-0.0001 0294,-0.00004174,0.00015139,-0.00015916,-0.00008167,0.00130886,-0.0021 9032,0.00175370,-0.00148211,0.00054077,0.00402929,0.00130780,-0.000630 73,-0.00061867,-0.00026162,-0.00024866,-0.00026698,0.00598766,-0.00266 403,-0.00454907,-0.00029481,0.00117309,-0.00038782,0.00199921,0.000769 25,0.00218518,-0.00060202,-0.00043076,-0.00032725,0.00000211,0.0001740 5,-0.00006066,-0.00007133,-0.00012910,-0.00010824,-0.00034610,0.000512 05,-0.00013303,-0.00032161,0.00001636,-0.00023056,0.00002962,0.0001217 2,-0.00015022,0.00023217,-0.00014712,0.00007707,0.01583910,0.00085952, 0.00359962,-0.06560645,-0.02499596,-0.04457579,0.02308418,0.00444915,0 .04901255,-0.00094939,-0.00107366,0.00087633,0.00050974,-0.00074666,-0 .00010607,0.00007088,0.00026586,-0.00005295,-0.00049900,0.00011726,0.0 0008886,-0.00177451,0.00960602,-0.00672946,0.00134508,0.02528661,-0.01 324529,-0.00669264,0.00254530,0.00118709,0.00152436,-0.00150987,-0.000 94523,-0.05754937,0.02030370,-0.01144391,-0.00009035,0.00678094,-0.004 30716,-0.01024662,-0.02519309,0.00901021,-0.00169734,-0.00222851,-0.00 035907,0.00094580,-0.00105473,0.00051670,0.00140499,0.00008431,0.00116 764,-0.00034534,-0.00153028,-0.00028504,0.00028457,0.00057293,0.000080 77,0.00031391,-0.00044292,0.00081545,-0.00040077,0.00011971,-0.0001830 3,0.01439794,-0.02866697,-0.01273855,-0.12859751,0.00896744,-0.0151338 2,0.08307711,0.02857562,0.01859751,0.10496846,-0.00140088,-0.00101254, 0.00064764,0.00022651,-0.00036720,-0.00010759,-0.00002037,0.00025932,- 0.00007359,-0.00026393,0.00071556,0.00011426,-0.00679159,0.00760065,-0 .00446693,0.01320585,-0.04177306,0.01140368,0.00368094,-0.00316458,-0. 00101166,-0.00163209,0.00155055,0.00019870,0.04827670,-0.17472498,0.07 272080,-0.00477115,-0.00989406,0.01728198,-0.02883364,-0.03643312,0.00 581317,0.00115911,-0.00001240,0.00056259,0.00143634,0.00081608,0.00004 866,0.00256246,0.00158455,0.00077206,0.00039270,-0.00162843,-0.0000143 7,0.00012141,0.00026530,0.00027325,-0.00004045,-0.00020732,0.00060011, -0.00019573,0.00032897,-0.00021755,0.02170344,-0.02314230,-0.01407039, -0.09797970,0.01540703,-0.00966682,0.08994309,0.01027962,0.02284511,-0 .04077901,0.25355237,0.00041731,0.00039854,-0.00029481,-0.00015147,0.0 0019195,0.00008732,-0.00000716,-0.00006339,0.00006813,0.00009250,-0.00 015978,-0.00011053,-0.00058164,-0.00188242,-0.00015241,-0.00368400,-0. 00078949,0.00867998,0.00233442,-0.00131780,0.00060086,-0.00176608,0.00 066025,0.00239087,-0.02368080,0.06732542,-0.10574859,-0.00120210,0.042 03735,-0.01821212,0.01047514,0.00460068,0.00240784,-0.00176554,-0.0016 3715,0.00052310,-0.00023031,0.00010627,-0.00001582,-0.00027489,-0.0012 5657,0.00098748,0.00023450,0.00042977,-0.00032922,-0.00004023,0.000127 24,0.00000211,0.00006677,0.00004075,-0.00026160,0.00006258,-0.00004865 ,0.00019699,0.00165858,0.00946294,0.00984228,0.00768883,-0.01268826,-0 .00789968,-0.02283545,-0.00188452,-0.00920762,0.03318904,-0.10365312,0 .11644545\\0.00000025,-0.00000067,-0.00000028,0.00000072,0.00000054,0. 00000042,-0.00000041,-0.00000051,0.00000043,-0.00000058,0.00000057,-0. 00000069,0.00000259,-0.00000124,0.00000019,-0.00000016,-0.00000134,-0. 00000014,0.00000021,0.00000065,0.00000110,-0.00000030,-0.00000186,0.00 000083,-0.00000001,-0.00000128,0.00000030,-0.00000211,-0.00000056,-0.0 0000103,-0.00000183,0.00000005,-0.00000092,0.00000063,0.00000011,-0.00 000046,0.00000024,-0.00000075,0.00000042,-0.00000009,0.00000006,0.0000 0048,-0.00000042,-0.00000119,0.00000071,0.00000160,0.00000036,-0.00000 044,-0.00000006,0.00000055,-0.00000005,-0.00000021,-0.00000012,-0.0000 0018,0.00000562,-0.00000479,-0.00000694,-0.00000915,0.00000952,0.00000 616,0.00000702,0.00000295,-0.00000151,-0.00000353,-0.00000105,0.000001 61\\\@ When cryptography is outlawed, bayl bhgynjf jvyy unir cevinpl. Job cpu time: 8 days 1 hours 12 minutes 1.5 seconds. File lengths (MBytes): RWF= 1241 Int= 0 D2E= 0 Chk= 52 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 31 04:17:43 2018.