Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8182059/Gau-10822.inp" -scrdir="/scratch/8182059/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 10827. 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 24-Nov-2017 ****************************************** %mem=72gb %nprocshared=24 Will use up to 24 processors via shared memory. %chk=23-mhp-avtz-16ooh-15-ts68.chk ------------------------------------------------------------------- # opt=(ts,calcfc,noeigentest) 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; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 6 -1.82071 -0.8587 -1.06479 1 -2.58718 -0.12776 -0.79972 1 -1.4922 -0.6608 -2.0909 1 -2.25447 -1.86343 -1.02763 6 -0.64476 -0.77267 -0.08988 6 0.11219 0.60809 -0.18869 1 0.1327 0.91048 -1.24285 6 1.5234 0.56922 0.36791 1 1.73345 -0.81454 0.33694 1 1.56195 0.74426 1.44664 6 2.62032 1.22708 -0.43097 1 2.45468 2.31586 -0.48385 1 3.60174 1.06686 0.02772 1 2.65327 0.84938 -1.45972 6 -1.06927 -1.10899 1.33996 1 -0.22995 -1.07665 2.03848 1 -1.82912 -0.39897 1.67825 1 -1.49154 -2.11922 1.36197 8 0.2817 -1.74971 -0.62962 8 1.38978 -1.90981 0.24504 8 -0.52197 1.65103 0.57669 8 -1.77025 2.03346 -0.09213 1 -1.61437 2.99056 -0.18639 Add virtual bond connecting atoms O20 and H9 Dist= 2.18D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0918 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0954 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.095 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5299 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5777 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.529 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4506 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0969 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.5175 calculate D2E/DX2 analytically ! ! R10 R(6,21) 1.4407 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0935 calculate D2E/DX2 analytically ! ! R12 R(8,11) 1.508 calculate D2E/DX2 analytically ! ! R13 R(9,20) 1.1516 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.1026 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0951 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0964 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0924 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0936 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0951 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.4207 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.4669 calculate D2E/DX2 analytically ! ! R22 R(22,23) 0.9743 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.4815 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.1448 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.3192 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.4424 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.8694 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.5387 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 112.2136 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 111.7239 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 102.4698 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 112.5989 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 105.0543 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 112.1559 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 108.0856 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 113.6267 calculate D2E/DX2 analytically ! ! A15 A(5,6,21) 112.897 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 110.0094 calculate D2E/DX2 analytically ! ! A17 A(7,6,21) 108.6155 calculate D2E/DX2 analytically ! ! A18 A(8,6,21) 103.4753 calculate D2E/DX2 analytically ! ! A19 A(6,8,10) 112.9863 calculate D2E/DX2 analytically ! ! A20 A(6,8,11) 118.0961 calculate D2E/DX2 analytically ! ! A21 A(10,8,11) 115.2838 calculate D2E/DX2 analytically ! ! A22 A(8,11,12) 110.299 calculate D2E/DX2 analytically ! ! A23 A(8,11,13) 111.4788 calculate D2E/DX2 analytically ! ! A24 A(8,11,14) 111.6315 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 107.4093 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 107.4396 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 108.4014 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 112.2176 calculate D2E/DX2 analytically ! ! A29 A(5,15,17) 109.8389 calculate D2E/DX2 analytically ! ! A30 A(5,15,18) 109.1933 calculate D2E/DX2 analytically ! ! A31 A(16,15,17) 108.4706 calculate D2E/DX2 analytically ! ! A32 A(16,15,18) 108.1016 calculate D2E/DX2 analytically ! ! A33 A(17,15,18) 108.9524 calculate D2E/DX2 analytically ! ! A34 A(5,19,20) 110.1788 calculate D2E/DX2 analytically ! ! A35 A(9,20,19) 100.0618 calculate D2E/DX2 analytically ! ! A36 A(6,21,22) 108.7281 calculate D2E/DX2 analytically ! ! A37 A(21,22,23) 99.4434 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -65.1266 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 62.4287 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,19) -177.3144 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 55.0682 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,15) -177.3765 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,19) -57.1196 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 174.7081 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,15) -57.7366 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,19) 62.5203 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) -37.3158 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,8) -159.7105 calculate D2E/DX2 analytically ! ! D12 D(1,5,6,21) 82.847 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -164.4036 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 73.2017 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,21) -44.2408 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 73.2549 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) -49.1398 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,21) -166.5823 calculate D2E/DX2 analytically ! ! D19 D(1,5,15,16) 178.4379 calculate D2E/DX2 analytically ! ! D20 D(1,5,15,17) -60.8194 calculate D2E/DX2 analytically ! ! D21 D(1,5,15,18) 58.5993 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) -54.2142 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) 66.5285 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -174.0528 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 64.0316 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) -175.2257 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -55.807 calculate D2E/DX2 analytically ! ! D28 D(1,5,19,20) -173.7053 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) 68.8795 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -53.7485 calculate D2E/DX2 analytically ! ! D31 D(5,6,8,10) -85.8328 calculate D2E/DX2 analytically ! ! D32 D(5,6,8,11) 135.3708 calculate D2E/DX2 analytically ! ! D33 D(7,6,8,10) 152.8413 calculate D2E/DX2 analytically ! ! D34 D(7,6,8,11) 14.0449 calculate D2E/DX2 analytically ! ! D35 D(21,6,8,10) 36.9542 calculate D2E/DX2 analytically ! ! D36 D(21,6,8,11) -101.8422 calculate D2E/DX2 analytically ! ! D37 D(5,6,21,22) -71.5242 calculate D2E/DX2 analytically ! ! D38 D(7,6,21,22) 48.3342 calculate D2E/DX2 analytically ! ! D39 D(8,6,21,22) 165.2063 calculate D2E/DX2 analytically ! ! D40 D(6,8,11,12) 65.282 calculate D2E/DX2 analytically ! ! D41 D(6,8,11,13) -175.485 calculate D2E/DX2 analytically ! ! D42 D(6,8,11,14) -54.0875 calculate D2E/DX2 analytically ! ! D43 D(10,8,11,12) -72.5984 calculate D2E/DX2 analytically ! ! D44 D(10,8,11,13) 46.6346 calculate D2E/DX2 analytically ! ! D45 D(10,8,11,14) 168.0321 calculate D2E/DX2 analytically ! ! D46 D(5,19,20,9) -54.25 calculate D2E/DX2 analytically ! ! D47 D(6,21,22,23) -125.0594 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 116 maximum allowed number of steps= 138. 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 -1.820707 -0.858697 -1.064792 2 1 0 -2.587183 -0.127756 -0.799724 3 1 0 -1.492204 -0.660800 -2.090895 4 1 0 -2.254472 -1.863425 -1.027629 5 6 0 -0.644756 -0.772673 -0.089877 6 6 0 0.112191 0.608086 -0.188690 7 1 0 0.132702 0.910484 -1.242846 8 6 0 1.523398 0.569217 0.367905 9 1 0 1.733453 -0.814540 0.336935 10 1 0 1.561952 0.744256 1.446644 11 6 0 2.620315 1.227084 -0.430966 12 1 0 2.454683 2.315864 -0.483849 13 1 0 3.601736 1.066860 0.027722 14 1 0 2.653270 0.849375 -1.459724 15 6 0 -1.069270 -1.108992 1.339964 16 1 0 -0.229948 -1.076647 2.038484 17 1 0 -1.829123 -0.398969 1.678246 18 1 0 -1.491539 -2.119215 1.361973 19 8 0 0.281698 -1.749710 -0.629621 20 8 0 1.389777 -1.909811 0.245036 21 8 0 -0.521973 1.651033 0.576689 22 8 0 -1.770249 2.033463 -0.092132 23 1 0 -1.614373 2.990562 -0.186386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091797 0.000000 3 H 1.095429 1.774891 0.000000 4 H 1.094994 1.781905 1.777046 0.000000 5 C 1.529941 2.166293 2.175950 2.158774 0.000000 6 C 2.579748 2.863817 2.793303 3.523248 1.577729 7 H 2.641498 2.944839 2.414216 3.665991 2.183299 8 C 3.908273 4.329666 4.080747 4.705057 2.590584 9 H 3.820843 4.520128 4.040156 4.343471 2.416568 10 H 4.507677 4.798114 4.880188 5.242816 3.087318 11 C 4.947211 5.393478 4.819988 5.802655 3.843964 12 H 5.356705 5.611726 5.198177 6.319675 4.393267 13 H 5.856983 6.357239 5.781139 6.632911 4.629299 14 H 4.805200 5.371474 4.456900 5.624226 3.922307 15 C 2.531829 2.800919 3.485763 2.753065 1.528976 16 H 3.494043 3.809511 4.337971 3.757495 2.189609 17 H 2.781309 2.605484 3.793217 3.106012 2.160703 18 H 2.754350 3.136762 3.748236 2.521447 2.153621 19 O 2.324518 3.300022 2.543182 2.569728 1.450601 20 O 3.623216 4.481457 3.914386 3.860360 2.354692 21 O 3.268014 3.053473 3.660864 4.234006 2.516692 22 O 3.051754 2.416389 3.366217 4.036751 3.023432 23 H 3.953602 3.323620 4.120015 4.967757 3.887340 6 7 8 9 10 6 C 0.000000 7 H 1.096864 0.000000 8 C 1.517503 2.155230 0.000000 9 H 2.220053 2.834399 1.399952 0.000000 10 H 2.189673 3.050204 1.093528 1.921122 0.000000 11 C 2.594714 2.635831 1.508049 2.354660 2.208772 12 H 2.913914 2.818291 2.154890 3.315613 2.644565 13 H 3.526221 3.697701 2.163992 2.669412 2.505620 14 H 2.851461 2.530619 2.166870 2.615848 3.106284 15 C 2.584761 3.491980 3.237779 2.991325 3.220130 16 H 2.813483 3.853223 2.928126 2.611305 2.622378 17 H 2.875467 3.754491 3.727435 3.829329 3.586083 18 H 3.523447 4.313040 4.160010 3.626769 4.186937 19 O 2.404653 2.734022 2.813236 1.978981 3.488523 20 O 2.856598 3.427549 2.485665 1.151598 2.918489 21 O 1.440732 2.070681 2.323243 3.350146 2.433477 22 O 2.363177 2.491274 3.633698 4.535543 3.890173 23 H 2.942315 2.914636 4.001969 5.095155 4.219208 11 12 13 14 15 11 C 0.000000 12 H 1.102575 0.000000 13 H 1.095104 1.771284 0.000000 14 H 1.096400 1.772670 1.777465 0.000000 15 C 4.712375 5.241582 5.317387 5.052797 0.000000 16 H 4.419203 5.007848 4.829036 4.925441 1.092446 17 H 5.185588 5.513254 5.862347 5.612225 1.093592 18 H 5.596400 6.216884 6.154084 5.827001 1.095147 19 O 3.790765 4.612158 4.403160 3.615061 2.472832 20 O 3.436759 4.418329 3.714910 3.480766 2.808396 21 O 3.327022 3.229121 4.200905 3.856397 2.915452 22 O 4.476841 4.252440 5.459570 4.779110 3.523818 23 H 4.593719 4.135326 5.563656 4.941543 4.408313 16 17 18 19 20 16 H 0.000000 17 H 1.773804 0.000000 18 H 1.770940 1.781358 0.000000 19 O 2.798853 3.406804 2.692090 0.000000 20 O 2.556194 3.833804 3.097318 1.420738 0.000000 21 O 3.108434 2.669190 3.971335 3.696772 4.055169 22 O 4.072448 3.009058 4.408723 4.337255 5.064470 23 H 4.838271 3.874518 5.340630 5.124619 5.764087 21 22 23 21 O 0.000000 22 O 1.466890 0.000000 23 H 1.889434 0.974279 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.820708 -0.858696 -1.064792 2 1 0 -2.587183 -0.127754 -0.799724 3 1 0 -1.492204 -0.660799 -2.090895 4 1 0 -2.254473 -1.863424 -1.027629 5 6 0 -0.644757 -0.772673 -0.089877 6 6 0 0.112191 0.608086 -0.188690 7 1 0 0.132703 0.910484 -1.242846 8 6 0 1.523398 0.569216 0.367905 9 1 0 1.733452 -0.814541 0.336935 10 1 0 1.561952 0.744255 1.446644 11 6 0 2.620316 1.227082 -0.430966 12 1 0 2.454684 2.315862 -0.483849 13 1 0 3.601737 1.066858 0.027722 14 1 0 2.653270 0.849373 -1.459724 15 6 0 -1.069271 -1.108991 1.339964 16 1 0 -0.229949 -1.076647 2.038484 17 1 0 -1.829123 -0.398968 1.678246 18 1 0 -1.491540 -2.119214 1.361973 19 8 0 0.281697 -1.749710 -0.629621 20 8 0 1.389776 -1.909812 0.245036 21 8 0 -0.521972 1.651033 0.576689 22 8 0 -1.770248 2.033464 -0.092132 23 1 0 -1.614371 2.990563 -0.186386 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3932332 1.2757294 0.8255576 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 614.4838429135 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 614.4682891118 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.66D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.134257285 A.U. after 19 cycles NFock= 19 Conv=0.49D-08 -V/T= 2.0065 = 0.0000 = 0.0000 = 0.5000 = 0.7587 S= 0.5044 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7587, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 759 NBasis= 759 NAE= 41 NBE= 40 NFC= 0 NFV= 0 NROrb= 759 NOA= 41 NOB= 40 NVA= 718 NVB= 719 **** Warning!!: The largest alpha MO coefficient is 0.12298786D+03 **** Warning!!: The largest beta MO coefficient is 0.12760392D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.08D-14 1.39D-09 XBig12= 2.12D-01 8.98D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.08D-14 1.39D-09 XBig12= 8.91D-03 1.46D-02. 66 vectors produced by pass 2 Test12= 8.08D-14 1.39D-09 XBig12= 4.11D-04 3.19D-03. 66 vectors produced by pass 3 Test12= 8.08D-14 1.39D-09 XBig12= 8.21D-06 3.89D-04. 66 vectors produced by pass 4 Test12= 8.08D-14 1.39D-09 XBig12= 1.77D-07 6.51D-05. 66 vectors produced by pass 5 Test12= 8.08D-14 1.39D-09 XBig12= 2.99D-09 6.05D-06. 66 vectors produced by pass 6 Test12= 8.08D-14 1.39D-09 XBig12= 3.41D-11 3.41D-07. 55 vectors produced by pass 7 Test12= 8.08D-14 1.39D-09 XBig12= 3.52D-13 4.24D-08. 14 vectors produced by pass 8 Test12= 8.08D-14 1.39D-09 XBig12= 1.13D-14 5.97D-09. 12 vectors produced by pass 9 Test12= 8.08D-14 1.39D-09 XBig12= 8.90D-15 4.47D-09. 9 vectors produced by pass 10 Test12= 8.08D-14 1.39D-09 XBig12= 3.30D-15 2.79D-09. 8 vectors produced by pass 11 Test12= 8.08D-14 1.39D-09 XBig12= 8.90D-15 4.30D-09. 5 vectors produced by pass 12 Test12= 8.08D-14 1.39D-09 XBig12= 4.63D-15 2.47D-09. 5 vectors produced by pass 13 Test12= 8.08D-14 1.39D-09 XBig12= 5.06D-15 3.95D-09. 3 vectors produced by pass 14 Test12= 8.08D-14 1.39D-09 XBig12= 1.84D-15 2.07D-09. 2 vectors produced by pass 15 Test12= 8.08D-14 1.39D-09 XBig12= 1.11D-15 2.03D-09. InvSVY: IOpt=1 It= 1 EMax= 7.49D-16 Solved reduced A of dimension 575 with 72 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) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.32985 -19.32411 -19.31242 -19.30582 -10.36109 Alpha occ. eigenvalues -- -10.35981 -10.32831 -10.30038 -10.27884 -10.27549 Alpha occ. eigenvalues -- -1.23158 -1.22341 -1.03826 -0.99547 -0.90529 Alpha occ. eigenvalues -- -0.86333 -0.79196 -0.79130 -0.70787 -0.67978 Alpha occ. eigenvalues -- -0.62729 -0.61056 -0.58178 -0.57293 -0.55467 Alpha occ. eigenvalues -- -0.54152 -0.53664 -0.51306 -0.49533 -0.49002 Alpha occ. eigenvalues -- -0.47651 -0.47143 -0.45891 -0.45078 -0.44575 Alpha occ. eigenvalues -- -0.43801 -0.42013 -0.40432 -0.36323 -0.34804 Alpha occ. eigenvalues -- -0.31066 Alpha virt. eigenvalues -- 0.02452 0.03309 0.03846 0.03986 0.05108 Alpha virt. eigenvalues -- 0.05328 0.05417 0.05961 0.06505 0.07398 Alpha virt. eigenvalues -- 0.07566 0.07788 0.08275 0.08423 0.10291 Alpha virt. eigenvalues -- 0.10385 0.10950 0.11521 0.11759 0.12320 Alpha virt. eigenvalues -- 0.12382 0.13032 0.13391 0.13587 0.14096 Alpha virt. eigenvalues -- 0.14353 0.15025 0.15206 0.15601 0.15678 Alpha virt. eigenvalues -- 0.16500 0.16786 0.17693 0.17895 0.18193 Alpha virt. eigenvalues -- 0.18538 0.18830 0.19687 0.20469 0.20997 Alpha virt. eigenvalues -- 0.21564 0.22030 0.22458 0.22903 0.23189 Alpha virt. eigenvalues -- 0.23496 0.24349 0.24462 0.24951 0.25343 Alpha virt. eigenvalues -- 0.25962 0.26293 0.26824 0.27033 0.27735 Alpha virt. eigenvalues -- 0.28203 0.28340 0.29340 0.29468 0.29925 Alpha virt. eigenvalues -- 0.30289 0.30509 0.31408 0.32209 0.32600 Alpha virt. eigenvalues -- 0.32982 0.33198 0.33927 0.34382 0.34767 Alpha virt. eigenvalues -- 0.35313 0.35875 0.36139 0.36271 0.36510 Alpha virt. eigenvalues -- 0.36948 0.37097 0.37846 0.38156 0.38906 Alpha virt. eigenvalues -- 0.38996 0.39377 0.39905 0.40486 0.40648 Alpha virt. eigenvalues -- 0.41308 0.41568 0.42048 0.42265 0.42414 Alpha virt. eigenvalues -- 0.42865 0.43495 0.43723 0.44086 0.45440 Alpha virt. eigenvalues -- 0.45821 0.46132 0.46231 0.46784 0.47383 Alpha virt. eigenvalues -- 0.47492 0.47760 0.48298 0.48751 0.49461 Alpha virt. eigenvalues -- 0.49733 0.50546 0.50901 0.51184 0.51376 Alpha virt. eigenvalues -- 0.52254 0.52383 0.53364 0.53572 0.53837 Alpha virt. eigenvalues -- 0.54275 0.54860 0.55445 0.56338 0.56543 Alpha virt. eigenvalues -- 0.56641 0.57577 0.57894 0.58814 0.59300 Alpha virt. eigenvalues -- 0.59469 0.59637 0.60383 0.61260 0.62411 Alpha virt. eigenvalues -- 0.63314 0.63569 0.63749 0.64277 0.65143 Alpha virt. eigenvalues -- 0.65666 0.66420 0.66778 0.67355 0.67462 Alpha virt. eigenvalues -- 0.68485 0.69195 0.70725 0.71252 0.71785 Alpha virt. eigenvalues -- 0.72406 0.72890 0.73359 0.73770 0.74343 Alpha virt. eigenvalues -- 0.75406 0.75899 0.76323 0.77622 0.77997 Alpha virt. eigenvalues -- 0.78547 0.78800 0.79330 0.79728 0.80239 Alpha virt. eigenvalues -- 0.80628 0.81565 0.81905 0.82441 0.82843 Alpha virt. eigenvalues -- 0.83977 0.84514 0.84983 0.85473 0.86640 Alpha virt. eigenvalues -- 0.86922 0.87351 0.88287 0.88646 0.89539 Alpha virt. eigenvalues -- 0.89725 0.89996 0.90611 0.91320 0.92055 Alpha virt. eigenvalues -- 0.92597 0.92680 0.92903 0.93472 0.93824 Alpha virt. eigenvalues -- 0.94570 0.95242 0.96046 0.96262 0.96721 Alpha virt. eigenvalues -- 0.97080 0.97866 0.98100 0.99510 0.99735 Alpha virt. eigenvalues -- 1.00343 1.00748 1.02029 1.02309 1.03102 Alpha virt. eigenvalues -- 1.03337 1.03593 1.04629 1.05258 1.05761 Alpha virt. eigenvalues -- 1.06377 1.07393 1.08336 1.08626 1.09083 Alpha virt. eigenvalues -- 1.09591 1.10484 1.11133 1.11528 1.12312 Alpha virt. eigenvalues -- 1.12778 1.13539 1.14226 1.14446 1.14817 Alpha virt. eigenvalues -- 1.15243 1.15818 1.16417 1.17636 1.17739 Alpha virt. eigenvalues -- 1.18360 1.19695 1.20029 1.20387 1.20763 Alpha virt. eigenvalues -- 1.21884 1.22195 1.22622 1.23429 1.23978 Alpha virt. eigenvalues -- 1.24844 1.25619 1.25993 1.27185 1.28097 Alpha virt. eigenvalues -- 1.28743 1.29456 1.30645 1.31691 1.32447 Alpha virt. eigenvalues -- 1.33501 1.33730 1.34317 1.34821 1.35893 Alpha virt. eigenvalues -- 1.36716 1.36936 1.37649 1.38230 1.38750 Alpha virt. eigenvalues -- 1.40690 1.40917 1.41911 1.42591 1.42821 Alpha virt. eigenvalues -- 1.43146 1.43606 1.44473 1.44942 1.45982 Alpha virt. eigenvalues -- 1.46701 1.47183 1.47807 1.48725 1.49192 Alpha virt. eigenvalues -- 1.50077 1.50561 1.51139 1.51790 1.52877 Alpha virt. eigenvalues -- 1.53896 1.54432 1.54632 1.55106 1.55827 Alpha virt. eigenvalues -- 1.56439 1.57573 1.57739 1.58156 1.58814 Alpha virt. eigenvalues -- 1.59011 1.59702 1.60213 1.61259 1.61481 Alpha virt. eigenvalues -- 1.62858 1.63457 1.64058 1.64378 1.65388 Alpha virt. eigenvalues -- 1.65742 1.66194 1.66855 1.67387 1.67633 Alpha virt. eigenvalues -- 1.68734 1.70251 1.70470 1.71027 1.71873 Alpha virt. eigenvalues -- 1.72347 1.73356 1.74029 1.74732 1.75251 Alpha virt. eigenvalues -- 1.75377 1.76308 1.77111 1.77932 1.78858 Alpha virt. eigenvalues -- 1.79821 1.80308 1.80897 1.81513 1.81871 Alpha virt. eigenvalues -- 1.82172 1.83268 1.83986 1.85381 1.86092 Alpha virt. eigenvalues -- 1.86806 1.87823 1.89038 1.89537 1.89877 Alpha virt. eigenvalues -- 1.90406 1.91015 1.91749 1.92032 1.93545 Alpha virt. eigenvalues -- 1.94568 1.95841 1.96071 1.97202 1.97991 Alpha virt. eigenvalues -- 1.98626 1.99802 2.00410 2.01090 2.01618 Alpha virt. eigenvalues -- 2.03809 2.04028 2.05115 2.06559 2.07825 Alpha virt. eigenvalues -- 2.08402 2.10349 2.10923 2.12005 2.12322 Alpha virt. eigenvalues -- 2.12822 2.13325 2.14007 2.15610 2.16384 Alpha virt. eigenvalues -- 2.17538 2.18018 2.18669 2.19831 2.21063 Alpha virt. eigenvalues -- 2.22999 2.24195 2.24281 2.24887 2.25646 Alpha virt. eigenvalues -- 2.26412 2.27116 2.28441 2.28930 2.30905 Alpha virt. eigenvalues -- 2.32073 2.32894 2.34391 2.34838 2.35148 Alpha virt. eigenvalues -- 2.36943 2.39000 2.39559 2.41042 2.42168 Alpha virt. eigenvalues -- 2.42950 2.43239 2.44343 2.45966 2.46919 Alpha virt. eigenvalues -- 2.48048 2.49399 2.50974 2.51311 2.52783 Alpha virt. eigenvalues -- 2.54712 2.55789 2.57536 2.59829 2.61249 Alpha virt. eigenvalues -- 2.62279 2.62530 2.64310 2.66198 2.67870 Alpha virt. eigenvalues -- 2.70745 2.72410 2.72521 2.73479 2.74787 Alpha virt. eigenvalues -- 2.76578 2.78984 2.80169 2.80826 2.81502 Alpha virt. eigenvalues -- 2.84056 2.86639 2.89541 2.89829 2.90399 Alpha virt. eigenvalues -- 2.93096 2.93494 2.96644 2.97373 2.98942 Alpha virt. eigenvalues -- 2.99335 3.01506 3.03130 3.04278 3.06172 Alpha virt. eigenvalues -- 3.07699 3.10778 3.15298 3.15933 3.16579 Alpha virt. eigenvalues -- 3.18029 3.19301 3.21699 3.22524 3.23460 Alpha virt. eigenvalues -- 3.24811 3.26632 3.28101 3.28803 3.31992 Alpha virt. eigenvalues -- 3.33465 3.36062 3.36570 3.38095 3.38934 Alpha virt. eigenvalues -- 3.39788 3.40543 3.42255 3.43806 3.44328 Alpha virt. eigenvalues -- 3.44842 3.46546 3.48368 3.49420 3.49671 Alpha virt. eigenvalues -- 3.51362 3.52175 3.53392 3.53616 3.54824 Alpha virt. eigenvalues -- 3.55879 3.57251 3.59442 3.59871 3.60193 Alpha virt. eigenvalues -- 3.61057 3.61320 3.63469 3.64368 3.65558 Alpha virt. eigenvalues -- 3.66295 3.66972 3.67210 3.69268 3.70455 Alpha virt. eigenvalues -- 3.71361 3.72201 3.73366 3.73835 3.74477 Alpha virt. eigenvalues -- 3.75657 3.76900 3.78324 3.79599 3.80510 Alpha virt. eigenvalues -- 3.81228 3.82387 3.83156 3.84343 3.85248 Alpha virt. eigenvalues -- 3.87275 3.88653 3.89110 3.90386 3.90942 Alpha virt. eigenvalues -- 3.92433 3.93248 3.93358 3.95510 3.95995 Alpha virt. eigenvalues -- 3.98367 3.99741 4.00284 4.01249 4.02453 Alpha virt. eigenvalues -- 4.05056 4.05502 4.06120 4.06926 4.07932 Alpha virt. eigenvalues -- 4.08889 4.09370 4.10750 4.11643 4.13545 Alpha virt. eigenvalues -- 4.14328 4.15147 4.16279 4.17338 4.18679 Alpha virt. eigenvalues -- 4.19228 4.20822 4.21999 4.23548 4.23662 Alpha virt. eigenvalues -- 4.25218 4.26499 4.27977 4.28384 4.29221 Alpha virt. eigenvalues -- 4.32442 4.33010 4.34270 4.34809 4.36688 Alpha virt. eigenvalues -- 4.37775 4.39407 4.40791 4.42215 4.43783 Alpha virt. eigenvalues -- 4.43859 4.45996 4.48320 4.49267 4.49953 Alpha virt. eigenvalues -- 4.51080 4.52859 4.53640 4.55490 4.56362 Alpha virt. eigenvalues -- 4.57663 4.58259 4.59637 4.60761 4.61582 Alpha virt. eigenvalues -- 4.63344 4.65165 4.66337 4.67523 4.68719 Alpha virt. eigenvalues -- 4.68964 4.70536 4.72189 4.73153 4.74500 Alpha virt. eigenvalues -- 4.75819 4.76162 4.78513 4.81463 4.82186 Alpha virt. eigenvalues -- 4.83290 4.86290 4.87159 4.88186 4.91166 Alpha virt. eigenvalues -- 4.91487 4.93088 4.94534 4.95369 4.96127 Alpha virt. eigenvalues -- 4.99113 4.99920 5.01713 5.03331 5.04390 Alpha virt. eigenvalues -- 5.05075 5.06673 5.07127 5.07824 5.09392 Alpha virt. eigenvalues -- 5.10901 5.12329 5.13327 5.13833 5.14772 Alpha virt. eigenvalues -- 5.17249 5.19214 5.19891 5.21667 5.23344 Alpha virt. eigenvalues -- 5.23925 5.26428 5.27555 5.28664 5.29490 Alpha virt. eigenvalues -- 5.30639 5.32347 5.34417 5.35270 5.36732 Alpha virt. eigenvalues -- 5.37745 5.39244 5.41829 5.44117 5.44684 Alpha virt. eigenvalues -- 5.47213 5.49195 5.51702 5.53372 5.54486 Alpha virt. eigenvalues -- 5.55044 5.56771 5.60937 5.61742 5.64301 Alpha virt. eigenvalues -- 5.66277 5.70943 5.73645 5.75422 5.80354 Alpha virt. eigenvalues -- 5.80959 5.84949 5.85590 5.86780 5.90548 Alpha virt. eigenvalues -- 5.92557 5.94739 5.95416 5.98699 6.00054 Alpha virt. eigenvalues -- 6.03597 6.05226 6.09985 6.11982 6.15938 Alpha virt. eigenvalues -- 6.18718 6.27948 6.31199 6.34401 6.38371 Alpha virt. eigenvalues -- 6.40162 6.41942 6.45767 6.50119 6.51838 Alpha virt. eigenvalues -- 6.54507 6.56358 6.57312 6.60001 6.61190 Alpha virt. eigenvalues -- 6.65349 6.66248 6.68016 6.69982 6.72802 Alpha virt. eigenvalues -- 6.73937 6.75383 6.76290 6.77771 6.83651 Alpha virt. eigenvalues -- 6.84069 6.85308 6.88156 6.94142 6.94914 Alpha virt. eigenvalues -- 6.96733 6.99374 7.03348 7.03571 7.06758 Alpha virt. eigenvalues -- 7.07952 7.10680 7.12879 7.14236 7.18852 Alpha virt. eigenvalues -- 7.20098 7.24014 7.26939 7.31221 7.40712 Alpha virt. eigenvalues -- 7.47506 7.50769 7.51128 7.58062 7.63490 Alpha virt. eigenvalues -- 7.66889 7.86160 7.88741 7.96021 8.05968 Alpha virt. eigenvalues -- 8.14500 8.33638 8.47192 14.45506 14.93151 Alpha virt. eigenvalues -- 15.48049 15.74638 16.98682 17.49670 17.93002 Alpha virt. eigenvalues -- 18.37811 18.49251 19.43779 Beta occ. eigenvalues -- -19.32911 -19.32371 -19.31141 -19.29623 -10.36132 Beta occ. eigenvalues -- -10.35948 -10.32012 -10.30053 -10.27887 -10.27546 Beta occ. eigenvalues -- -1.22952 -1.21252 -1.03538 -0.98048 -0.89211 Beta occ. eigenvalues -- -0.85788 -0.79155 -0.78848 -0.69551 -0.67040 Beta occ. eigenvalues -- -0.62343 -0.60557 -0.57466 -0.56261 -0.55176 Beta occ. eigenvalues -- -0.53791 -0.52316 -0.49770 -0.49161 -0.48838 Beta occ. eigenvalues -- -0.47279 -0.46925 -0.45694 -0.44685 -0.44342 Beta occ. eigenvalues -- -0.42553 -0.41396 -0.39367 -0.35942 -0.33288 Beta virt. eigenvalues -- -0.05060 0.02578 0.03393 0.03911 0.04019 Beta virt. eigenvalues -- 0.05210 0.05396 0.05547 0.06044 0.06571 Beta virt. eigenvalues -- 0.07594 0.07607 0.07906 0.08334 0.08745 Beta virt. eigenvalues -- 0.10437 0.10497 0.11041 0.11663 0.11839 Beta virt. eigenvalues -- 0.12418 0.12474 0.13331 0.13448 0.13669 Beta virt. eigenvalues -- 0.14168 0.14460 0.15076 0.15306 0.15715 Beta virt. eigenvalues -- 0.15841 0.16603 0.16909 0.17732 0.17995 Beta virt. eigenvalues -- 0.18316 0.18620 0.18980 0.19888 0.20562 Beta virt. eigenvalues -- 0.21265 0.21714 0.22136 0.22594 0.23017 Beta virt. eigenvalues -- 0.23391 0.23623 0.24459 0.24608 0.25036 Beta virt. eigenvalues -- 0.25464 0.26247 0.26477 0.26967 0.27265 Beta virt. eigenvalues -- 0.27869 0.28314 0.28456 0.29499 0.29639 Beta virt. eigenvalues -- 0.30041 0.30542 0.30572 0.31442 0.32469 Beta virt. eigenvalues -- 0.32722 0.33088 0.33259 0.34008 0.34498 Beta virt. eigenvalues -- 0.34919 0.35405 0.36004 0.36258 0.36457 Beta virt. eigenvalues -- 0.36624 0.37117 0.37211 0.38001 0.38234 Beta virt. eigenvalues -- 0.39013 0.39138 0.39537 0.40119 0.40556 Beta virt. eigenvalues -- 0.40896 0.41425 0.41687 0.42247 0.42482 Beta virt. eigenvalues -- 0.42579 0.43123 0.43692 0.43818 0.44263 Beta virt. eigenvalues -- 0.45522 0.45916 0.46265 0.46404 0.46829 Beta virt. eigenvalues -- 0.47559 0.47714 0.47916 0.48461 0.48824 Beta virt. eigenvalues -- 0.49555 0.49823 0.50710 0.50989 0.51260 Beta virt. eigenvalues -- 0.51486 0.52351 0.52527 0.53432 0.53693 Beta virt. eigenvalues -- 0.53930 0.54394 0.54955 0.55893 0.56466 Beta virt. eigenvalues -- 0.56589 0.56790 0.57694 0.58064 0.58877 Beta virt. eigenvalues -- 0.59356 0.59615 0.59919 0.60478 0.61305 Beta virt. eigenvalues -- 0.62544 0.63437 0.63721 0.63892 0.64350 Beta virt. eigenvalues -- 0.65263 0.65759 0.66484 0.66814 0.67407 Beta virt. eigenvalues -- 0.67540 0.68569 0.69320 0.70781 0.71310 Beta virt. eigenvalues -- 0.71922 0.72449 0.72963 0.73438 0.73901 Beta virt. eigenvalues -- 0.74402 0.75487 0.75984 0.76392 0.77858 Beta virt. eigenvalues -- 0.78083 0.78668 0.78872 0.79413 0.79786 Beta virt. eigenvalues -- 0.80262 0.80684 0.81680 0.82059 0.82520 Beta virt. eigenvalues -- 0.82932 0.84049 0.84600 0.85071 0.85551 Beta virt. eigenvalues -- 0.86747 0.86993 0.87451 0.88410 0.88762 Beta virt. eigenvalues -- 0.89630 0.89838 0.90052 0.90664 0.91407 Beta virt. eigenvalues -- 0.92128 0.92650 0.92755 0.93022 0.93529 Beta virt. eigenvalues -- 0.93901 0.94763 0.95391 0.96139 0.96436 Beta virt. eigenvalues -- 0.96833 0.97178 0.97964 0.98147 0.99576 Beta virt. eigenvalues -- 0.99943 1.00438 1.00860 1.02133 1.02386 Beta virt. eigenvalues -- 1.03170 1.03414 1.03750 1.04764 1.05335 Beta virt. eigenvalues -- 1.05881 1.06618 1.07464 1.08371 1.08738 Beta virt. eigenvalues -- 1.09176 1.09659 1.10537 1.11261 1.11595 Beta virt. eigenvalues -- 1.12391 1.12837 1.13595 1.14350 1.14503 Beta virt. eigenvalues -- 1.14894 1.15352 1.15886 1.16494 1.17704 Beta virt. eigenvalues -- 1.17822 1.18429 1.19738 1.20172 1.20443 Beta virt. eigenvalues -- 1.20837 1.21960 1.22354 1.22696 1.23484 Beta virt. eigenvalues -- 1.24024 1.24936 1.25671 1.26049 1.27215 Beta virt. eigenvalues -- 1.28196 1.28821 1.29505 1.30675 1.31768 Beta virt. eigenvalues -- 1.32563 1.33608 1.33829 1.34418 1.34856 Beta virt. eigenvalues -- 1.35963 1.36783 1.36969 1.37721 1.38264 Beta virt. eigenvalues -- 1.38805 1.40744 1.41064 1.41975 1.42673 Beta virt. eigenvalues -- 1.42868 1.43264 1.43711 1.44520 1.45014 Beta virt. eigenvalues -- 1.46105 1.46845 1.47245 1.47912 1.48812 Beta virt. eigenvalues -- 1.49254 1.50128 1.50688 1.51219 1.51874 Beta virt. eigenvalues -- 1.53055 1.53981 1.54530 1.54968 1.55225 Beta virt. eigenvalues -- 1.55918 1.56593 1.57662 1.57904 1.58334 Beta virt. eigenvalues -- 1.58920 1.59131 1.59875 1.60374 1.61400 Beta virt. eigenvalues -- 1.61554 1.62987 1.63538 1.64189 1.64458 Beta virt. eigenvalues -- 1.65505 1.65870 1.66252 1.66971 1.67483 Beta virt. eigenvalues -- 1.67771 1.68852 1.70346 1.70834 1.71147 Beta virt. eigenvalues -- 1.71987 1.72475 1.73507 1.74260 1.74943 Beta virt. eigenvalues -- 1.75457 1.75671 1.76441 1.77233 1.78153 Beta virt. eigenvalues -- 1.78918 1.79928 1.80358 1.80984 1.81611 Beta virt. eigenvalues -- 1.82217 1.82263 1.83362 1.84152 1.85507 Beta virt. eigenvalues -- 1.86255 1.86969 1.87937 1.89164 1.89667 Beta virt. eigenvalues -- 1.90026 1.90583 1.91119 1.91945 1.92189 Beta virt. eigenvalues -- 1.93769 1.94714 1.96013 1.96378 1.97347 Beta virt. eigenvalues -- 1.98140 1.98792 2.00090 2.00645 2.01210 Beta virt. eigenvalues -- 2.01840 2.03957 2.04213 2.05208 2.06860 Beta virt. eigenvalues -- 2.08060 2.08499 2.10508 2.11052 2.12150 Beta virt. eigenvalues -- 2.12520 2.13146 2.13444 2.14197 2.15729 Beta virt. eigenvalues -- 2.16519 2.17618 2.18153 2.18784 2.20070 Beta virt. eigenvalues -- 2.21199 2.23154 2.24437 2.24647 2.25069 Beta virt. eigenvalues -- 2.25893 2.26585 2.27310 2.28654 2.29086 Beta virt. eigenvalues -- 2.31247 2.32322 2.33090 2.34651 2.35013 Beta virt. eigenvalues -- 2.35344 2.37140 2.39159 2.39717 2.41198 Beta virt. eigenvalues -- 2.42451 2.43245 2.43418 2.44516 2.46132 Beta virt. eigenvalues -- 2.47131 2.48220 2.49642 2.51093 2.51627 Beta virt. eigenvalues -- 2.53042 2.55046 2.55974 2.57685 2.60207 Beta virt. eigenvalues -- 2.61399 2.62565 2.62706 2.64579 2.66628 Beta virt. eigenvalues -- 2.68023 2.71016 2.72575 2.72832 2.73612 Beta virt. eigenvalues -- 2.74936 2.76841 2.79117 2.80444 2.81077 Beta virt. eigenvalues -- 2.81716 2.84263 2.87159 2.89748 2.90010 Beta virt. eigenvalues -- 2.90629 2.93449 2.93843 2.97057 2.97845 Beta virt. eigenvalues -- 2.99119 2.99570 3.01720 3.03320 3.04638 Beta virt. eigenvalues -- 3.06351 3.07983 3.10933 3.15550 3.16191 Beta virt. eigenvalues -- 3.16834 3.18206 3.19501 3.21998 3.22778 Beta virt. eigenvalues -- 3.23813 3.24968 3.26973 3.28308 3.29002 Beta virt. eigenvalues -- 3.32290 3.33709 3.36363 3.36880 3.38318 Beta virt. eigenvalues -- 3.39186 3.40133 3.40748 3.42570 3.44054 Beta virt. eigenvalues -- 3.44501 3.45477 3.46781 3.48632 3.49559 Beta virt. eigenvalues -- 3.49849 3.51452 3.52486 3.53543 3.54034 Beta virt. eigenvalues -- 3.55015 3.56123 3.57467 3.59591 3.60057 Beta virt. eigenvalues -- 3.60314 3.61597 3.61614 3.63772 3.64610 Beta virt. eigenvalues -- 3.66000 3.66528 3.67139 3.67781 3.69426 Beta virt. eigenvalues -- 3.70828 3.71572 3.72324 3.73518 3.74020 Beta virt. eigenvalues -- 3.74763 3.75959 3.77143 3.78838 3.80069 Beta virt. eigenvalues -- 3.80714 3.81539 3.82543 3.83425 3.84478 Beta virt. eigenvalues -- 3.85746 3.87573 3.88911 3.89198 3.90703 Beta virt. eigenvalues -- 3.91324 3.92739 3.93434 3.93702 3.95642 Beta virt. eigenvalues -- 3.96337 3.98546 3.99989 4.00482 4.01634 Beta virt. eigenvalues -- 4.02804 4.05210 4.05633 4.06386 4.07407 Beta virt. eigenvalues -- 4.08084 4.09084 4.09651 4.10955 4.11756 Beta virt. eigenvalues -- 4.13768 4.14759 4.16077 4.16597 4.17444 Beta virt. eigenvalues -- 4.18924 4.19448 4.21021 4.22191 4.23939 Beta virt. eigenvalues -- 4.24331 4.25457 4.26606 4.28179 4.28536 Beta virt. eigenvalues -- 4.29724 4.32742 4.33266 4.34405 4.35013 Beta virt. eigenvalues -- 4.36898 4.38020 4.39634 4.41236 4.42596 Beta virt. eigenvalues -- 4.43912 4.43992 4.46250 4.48571 4.49453 Beta virt. eigenvalues -- 4.50082 4.51284 4.53078 4.54005 4.55680 Beta virt. eigenvalues -- 4.56563 4.57827 4.58364 4.59819 4.61085 Beta virt. eigenvalues -- 4.61709 4.63707 4.65242 4.66430 4.67802 Beta virt. eigenvalues -- 4.69045 4.69137 4.70676 4.72335 4.73379 Beta virt. eigenvalues -- 4.74641 4.75984 4.76321 4.78676 4.81806 Beta virt. eigenvalues -- 4.82532 4.83514 4.86478 4.87397 4.88381 Beta virt. eigenvalues -- 4.91539 4.91832 4.93253 4.94707 4.95444 Beta virt. eigenvalues -- 4.96334 4.99445 5.00169 5.02112 5.03492 Beta virt. eigenvalues -- 5.04639 5.05300 5.06918 5.07256 5.08026 Beta virt. eigenvalues -- 5.09523 5.11128 5.12570 5.13551 5.14020 Beta virt. eigenvalues -- 5.15014 5.17366 5.19344 5.20127 5.21857 Beta virt. eigenvalues -- 5.23519 5.24151 5.26637 5.27697 5.28830 Beta virt. eigenvalues -- 5.29690 5.30810 5.32506 5.34541 5.35384 Beta virt. eigenvalues -- 5.36842 5.38124 5.39561 5.41978 5.44274 Beta virt. eigenvalues -- 5.44778 5.47708 5.49385 5.51933 5.53560 Beta virt. eigenvalues -- 5.54596 5.55167 5.56949 5.61136 5.62261 Beta virt. eigenvalues -- 5.64581 5.66508 5.71357 5.74156 5.76125 Beta virt. eigenvalues -- 5.80774 5.81542 5.85129 5.85747 5.87165 Beta virt. eigenvalues -- 5.90750 5.92617 5.94977 5.95610 5.98968 Beta virt. eigenvalues -- 6.00147 6.03776 6.05347 6.10144 6.12153 Beta virt. eigenvalues -- 6.16160 6.18795 6.28634 6.31371 6.34741 Beta virt. eigenvalues -- 6.38784 6.40645 6.42669 6.46095 6.50845 Beta virt. eigenvalues -- 6.52115 6.54759 6.56695 6.57492 6.60098 Beta virt. eigenvalues -- 6.61334 6.65558 6.66518 6.69112 6.70140 Beta virt. eigenvalues -- 6.73237 6.74915 6.75685 6.76519 6.77940 Beta virt. eigenvalues -- 6.83833 6.84264 6.85466 6.88234 6.94475 Beta virt. eigenvalues -- 6.95020 6.98077 6.99665 7.03721 7.03894 Beta virt. eigenvalues -- 7.07445 7.08924 7.10942 7.14224 7.15067 Beta virt. eigenvalues -- 7.19067 7.20841 7.24267 7.29178 7.31463 Beta virt. eigenvalues -- 7.41789 7.48388 7.51107 7.52001 7.58793 Beta virt. eigenvalues -- 7.64662 7.67309 7.86396 7.89668 7.98023 Beta virt. eigenvalues -- 8.07308 8.14711 8.33754 8.47651 14.46754 Beta virt. eigenvalues -- 14.93251 15.48134 15.74779 16.99262 17.49730 Beta virt. eigenvalues -- 17.93015 18.38140 18.49626 19.43807 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.158864 0.383723 0.503829 0.439442 -0.778071 -0.069716 2 H 0.383723 0.400312 -0.018052 -0.016726 -0.065584 0.003807 3 H 0.503829 -0.018052 0.427667 -0.006860 -0.094770 -0.049886 4 H 0.439442 -0.016726 -0.006860 0.412556 -0.049229 -0.004908 5 C -0.778071 -0.065584 -0.094770 -0.049229 7.010841 -0.723577 6 C -0.069716 0.003807 -0.049886 -0.004908 -0.723577 6.820185 7 H -0.098735 -0.005242 -0.024955 0.003204 -0.079701 0.456266 8 C -0.023150 0.010723 0.001588 -0.003638 0.179848 -0.328461 9 H 0.002161 0.000858 -0.001063 0.000599 -0.041351 0.111595 10 H 0.005488 0.000204 0.001945 -0.000258 0.057280 -0.285281 11 C -0.004733 0.000137 -0.000849 -0.000706 -0.065384 -0.025405 12 H -0.000002 -0.000061 -0.000132 -0.000021 -0.002554 -0.003459 13 H 0.000655 0.000053 -0.000088 -0.000081 -0.013982 0.000378 14 H -0.000487 0.000010 0.000257 0.000051 0.006187 -0.026645 15 C -0.147278 -0.024919 0.006426 -0.032907 -0.572448 0.018531 16 H 0.029831 0.000509 0.002422 0.001716 -0.081996 -0.055913 17 H -0.033107 0.000789 -0.004492 0.000277 0.066134 -0.013502 18 H -0.041757 -0.003040 -0.000940 -0.013864 -0.110560 0.030925 19 O 0.044601 0.004262 0.015678 0.011238 -0.680681 0.143202 20 O -0.002026 0.002587 -0.004770 -0.002043 -0.059697 0.123881 21 O 0.007484 -0.004625 0.000893 0.004754 0.188016 -0.473664 22 O 0.033880 -0.013281 0.014151 -0.006556 -0.063227 -0.080583 23 H -0.002140 0.000519 -0.000929 0.000155 -0.008868 0.015069 7 8 9 10 11 12 1 C -0.098735 -0.023150 0.002161 0.005488 -0.004733 -0.000002 2 H -0.005242 0.010723 0.000858 0.000204 0.000137 -0.000061 3 H -0.024955 0.001588 -0.001063 0.001945 -0.000849 -0.000132 4 H 0.003204 -0.003638 0.000599 -0.000258 -0.000706 -0.000021 5 C -0.079701 0.179848 -0.041351 0.057280 -0.065384 -0.002554 6 C 0.456266 -0.328461 0.111595 -0.285281 -0.025405 -0.003459 7 H 0.688856 -0.225509 0.018607 -0.030758 -0.012022 -0.000302 8 C -0.225509 6.637921 0.019615 0.492375 -0.160990 -0.027836 9 H 0.018607 0.019615 0.398494 -0.045120 -0.005840 0.000128 10 H -0.030758 0.492375 -0.045120 0.597177 -0.089209 -0.006189 11 C -0.012022 -0.160990 -0.005840 -0.089209 6.092857 0.398723 12 H -0.000302 -0.027836 0.000128 -0.006189 0.398723 0.340597 13 H 0.001732 -0.057730 0.001507 -0.022040 0.471198 0.006371 14 H -0.011888 0.013122 -0.010296 0.004940 0.375163 0.001314 15 C 0.035404 -0.107680 -0.010729 -0.007598 0.000157 0.000187 16 H -0.002267 0.004114 -0.005622 0.003937 -0.002707 -0.000101 17 H 0.001626 0.004415 -0.000651 -0.001503 0.000693 -0.000021 18 H 0.001194 -0.003462 -0.001187 -0.000194 0.000576 0.000057 19 O 0.024830 0.091349 0.059781 0.010151 0.003709 -0.000209 20 O 0.002677 -0.268675 0.062522 -0.050401 0.008715 0.000766 21 O -0.135753 0.105263 -0.008358 0.058529 0.020312 0.013458 22 O -0.004507 -0.005816 0.000537 -0.005667 -0.000629 -0.001773 23 H 0.018195 0.001498 0.000692 -0.001563 -0.001924 -0.000489 13 14 15 16 17 18 1 C 0.000655 -0.000487 -0.147278 0.029831 -0.033107 -0.041757 2 H 0.000053 0.000010 -0.024919 0.000509 0.000789 -0.003040 3 H -0.000088 0.000257 0.006426 0.002422 -0.004492 -0.000940 4 H -0.000081 0.000051 -0.032907 0.001716 0.000277 -0.013864 5 C -0.013982 0.006187 -0.572448 -0.081996 0.066134 -0.110560 6 C 0.000378 -0.026645 0.018531 -0.055913 -0.013502 0.030925 7 H 0.001732 -0.011888 0.035404 -0.002267 0.001626 0.001194 8 C -0.057730 0.013122 -0.107680 0.004114 0.004415 -0.003462 9 H 0.001507 -0.010296 -0.010729 -0.005622 -0.000651 -0.001187 10 H -0.022040 0.004940 -0.007598 0.003937 -0.001503 -0.000194 11 C 0.471198 0.375163 0.000157 -0.002707 0.000693 0.000576 12 H 0.006371 0.001314 0.000187 -0.000101 -0.000021 0.000057 13 H 0.395727 -0.009958 0.001869 -0.000070 -0.000182 0.000110 14 H -0.009958 0.374424 -0.000738 -0.000036 0.000376 -0.000179 15 C 0.001869 -0.000738 6.810689 0.427729 0.310470 0.522851 16 H -0.000070 -0.000036 0.427729 0.394548 -0.010317 -0.015156 17 H -0.000182 0.000376 0.310470 -0.010317 0.364561 0.002788 18 H 0.000110 -0.000179 0.522851 -0.015156 0.002788 0.403699 19 O 0.001850 0.000315 0.093368 0.000350 -0.009535 -0.001865 20 O -0.000045 -0.000562 -0.028969 0.009381 0.000021 0.005493 21 O 0.000617 -0.004975 0.029632 0.014555 0.004942 -0.000331 22 O -0.000044 0.000922 0.005277 -0.000826 -0.001205 0.000262 23 H 0.000003 -0.000379 -0.001313 0.000294 0.000046 -0.000299 19 20 21 22 23 1 C 0.044601 -0.002026 0.007484 0.033880 -0.002140 2 H 0.004262 0.002587 -0.004625 -0.013281 0.000519 3 H 0.015678 -0.004770 0.000893 0.014151 -0.000929 4 H 0.011238 -0.002043 0.004754 -0.006556 0.000155 5 C -0.680681 -0.059697 0.188016 -0.063227 -0.008868 6 C 0.143202 0.123881 -0.473664 -0.080583 0.015069 7 H 0.024830 0.002677 -0.135753 -0.004507 0.018195 8 C 0.091349 -0.268675 0.105263 -0.005816 0.001498 9 H 0.059781 0.062522 -0.008358 0.000537 0.000692 10 H 0.010151 -0.050401 0.058529 -0.005667 -0.001563 11 C 0.003709 0.008715 0.020312 -0.000629 -0.001924 12 H -0.000209 0.000766 0.013458 -0.001773 -0.000489 13 H 0.001850 -0.000045 0.000617 -0.000044 0.000003 14 H 0.000315 -0.000562 -0.004975 0.000922 -0.000379 15 C 0.093368 -0.028969 0.029632 0.005277 -0.001313 16 H 0.000350 0.009381 0.014555 -0.000826 0.000294 17 H -0.009535 0.000021 0.004942 -0.001205 0.000046 18 H -0.001865 0.005493 -0.000331 0.000262 -0.000299 19 O 9.055683 -0.251767 -0.002707 0.005047 -0.000579 20 O -0.251767 9.034773 -0.001088 -0.000364 0.000092 21 O -0.002707 -0.001088 8.879569 -0.154146 0.022382 22 O 0.005047 -0.000364 -0.154146 8.446795 0.122223 23 H -0.000579 0.000092 0.022382 0.122223 0.702885 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.026013 -0.003517 0.003079 0.006329 -0.041646 0.020065 2 H -0.003517 -0.001369 0.000665 -0.000535 0.008540 -0.003628 3 H 0.003079 0.000665 -0.000898 0.000131 -0.005477 0.003103 4 H 0.006329 -0.000535 0.000131 0.002752 -0.015191 0.004922 5 C -0.041646 0.008540 -0.005477 -0.015191 0.109039 -0.049217 6 C 0.020065 -0.003628 0.003103 0.004922 -0.049217 0.053569 7 H 0.000434 0.000206 0.000473 0.000014 -0.010863 0.009199 8 C -0.019686 0.001124 -0.002599 -0.002387 0.053323 -0.106818 9 H 0.001809 -0.000086 0.000146 0.000198 -0.009091 0.011652 10 H -0.001812 0.000116 -0.000184 -0.000196 0.004014 -0.010782 11 C 0.000206 -0.000084 0.000226 0.000062 0.002397 0.007693 12 H -0.000027 -0.000018 0.000002 0.000002 -0.000288 0.002109 13 H 0.000154 -0.000003 0.000031 0.000012 0.000550 0.000928 14 H -0.000114 0.000017 -0.000042 -0.000032 0.000335 0.001425 15 C 0.000795 -0.000324 -0.000181 0.000668 -0.004985 0.020582 16 H 0.000785 0.000015 0.000163 0.000121 -0.000620 -0.002340 17 H -0.001431 -0.000355 -0.000047 -0.000221 0.001606 -0.001240 18 H -0.001633 0.000071 -0.000221 -0.000272 0.003336 -0.000279 19 O 0.004825 -0.000510 0.000229 0.003471 -0.006500 -0.016376 20 O 0.007526 -0.000436 0.000730 0.000752 -0.011308 0.043896 21 O -0.004739 0.000346 -0.000650 -0.000494 0.007726 -0.015671 22 O 0.002532 -0.000465 0.000363 0.000291 -0.004232 0.004800 23 H 0.000260 0.000041 0.000036 0.000015 -0.000670 0.000461 7 8 9 10 11 12 1 C 0.000434 -0.019686 0.001809 -0.001812 0.000206 -0.000027 2 H 0.000206 0.001124 -0.000086 0.000116 -0.000084 -0.000018 3 H 0.000473 -0.002599 0.000146 -0.000184 0.000226 0.000002 4 H 0.000014 -0.002387 0.000198 -0.000196 0.000062 0.000002 5 C -0.010863 0.053323 -0.009091 0.004014 0.002397 -0.000288 6 C 0.009199 -0.106818 0.011652 -0.010782 0.007693 0.002109 7 H -0.002685 0.011429 -0.000027 -0.002128 -0.001118 0.000545 8 C 0.011429 0.889029 -0.031982 0.038855 -0.009728 -0.009398 9 H -0.000027 -0.031982 -0.092013 -0.003932 0.003822 -0.000583 10 H -0.002128 0.038855 -0.003932 -0.029161 0.009503 0.001185 11 C -0.001118 -0.009728 0.003822 0.009503 -0.018683 0.015310 12 H 0.000545 -0.009398 -0.000583 0.001185 0.015310 0.016925 13 H 0.000121 -0.001579 0.002420 -0.000238 -0.003589 -0.000963 14 H -0.000890 -0.000858 0.001331 -0.000815 0.000573 0.000403 15 C 0.000063 -0.022937 -0.000143 -0.001934 0.000750 0.000056 16 H -0.000238 0.004415 -0.000519 0.000164 -0.000096 -0.000048 17 H 0.000054 0.000815 -0.000153 0.000144 -0.000096 0.000005 18 H 0.000140 0.000814 -0.000656 0.000066 0.000080 0.000004 19 O 0.000311 0.043493 -0.005450 0.001658 -0.001385 -0.000237 20 O 0.003044 -0.170155 -0.005822 -0.008275 0.000168 0.000729 21 O 0.001324 -0.008502 -0.002766 0.004233 0.001601 -0.000220 22 O -0.000070 0.000105 0.000831 -0.000664 -0.000912 -0.000123 23 H -0.000228 0.000360 0.000105 -0.000107 -0.000204 -0.000047 13 14 15 16 17 18 1 C 0.000154 -0.000114 0.000795 0.000785 -0.001431 -0.001633 2 H -0.000003 0.000017 -0.000324 0.000015 -0.000355 0.000071 3 H 0.000031 -0.000042 -0.000181 0.000163 -0.000047 -0.000221 4 H 0.000012 -0.000032 0.000668 0.000121 -0.000221 -0.000272 5 C 0.000550 0.000335 -0.004985 -0.000620 0.001606 0.003336 6 C 0.000928 0.001425 0.020582 -0.002340 -0.001240 -0.000279 7 H 0.000121 -0.000890 0.000063 -0.000238 0.000054 0.000140 8 C -0.001579 -0.000858 -0.022937 0.004415 0.000815 0.000814 9 H 0.002420 0.001331 -0.000143 -0.000519 -0.000153 -0.000656 10 H -0.000238 -0.000815 -0.001934 0.000164 0.000144 0.000066 11 C -0.003589 0.000573 0.000750 -0.000096 -0.000096 0.000080 12 H -0.000963 0.000403 0.000056 -0.000048 0.000005 0.000004 13 H 0.002044 0.001389 0.000157 0.000080 -0.000022 -0.000001 14 H 0.001389 0.004332 0.000024 0.000015 0.000010 0.000004 15 C 0.000157 0.000024 -0.000040 -0.000078 0.000378 -0.001298 16 H 0.000080 0.000015 -0.000078 0.002923 -0.000994 -0.000787 17 H -0.000022 0.000010 0.000378 -0.000994 0.000464 0.001131 18 H -0.000001 0.000004 -0.001298 -0.000787 0.001131 0.000714 19 O -0.000500 -0.000382 -0.005179 0.001020 -0.000573 -0.001724 20 O 0.001620 0.000162 0.011383 -0.003188 0.000199 0.000426 21 O -0.000097 0.000197 -0.001271 0.000088 0.000549 0.000170 22 O 0.000029 -0.000051 0.000729 0.000098 -0.000351 -0.000078 23 H 0.000012 -0.000001 0.000110 0.000024 -0.000036 -0.000007 19 20 21 22 23 1 C 0.004825 0.007526 -0.004739 0.002532 0.000260 2 H -0.000510 -0.000436 0.000346 -0.000465 0.000041 3 H 0.000229 0.000730 -0.000650 0.000363 0.000036 4 H 0.003471 0.000752 -0.000494 0.000291 0.000015 5 C -0.006500 -0.011308 0.007726 -0.004232 -0.000670 6 C -0.016376 0.043896 -0.015671 0.004800 0.000461 7 H 0.000311 0.003044 0.001324 -0.000070 -0.000228 8 C 0.043493 -0.170155 -0.008502 0.000105 0.000360 9 H -0.005450 -0.005822 -0.002766 0.000831 0.000105 10 H 0.001658 -0.008275 0.004233 -0.000664 -0.000107 11 C -0.001385 0.000168 0.001601 -0.000912 -0.000204 12 H -0.000237 0.000729 -0.000220 -0.000123 -0.000047 13 H -0.000500 0.001620 -0.000097 0.000029 0.000012 14 H -0.000382 0.000162 0.000197 -0.000051 -0.000001 15 C -0.005179 0.011383 -0.001271 0.000729 0.000110 16 H 0.001020 -0.003188 0.000088 0.000098 0.000024 17 H -0.000573 0.000199 0.000549 -0.000351 -0.000036 18 H -0.001724 0.000426 0.000170 -0.000078 -0.000007 19 O 0.050804 -0.033125 0.001712 -0.000510 -0.000027 20 O -0.033125 0.514976 -0.002492 0.000707 0.000098 21 O 0.001712 -0.002492 0.043323 -0.010103 -0.001139 22 O -0.000510 0.000707 -0.010103 0.022321 0.002065 23 H -0.000027 0.000098 -0.001139 0.002065 -0.001147 Mulliken charges and spin densities: 1 2 1 C -1.408758 0.000206 2 H 0.343038 -0.000191 3 H 0.232931 -0.000920 4 H 0.263805 0.000411 5 C 1.983374 0.030778 6 C 0.417160 -0.021949 7 H 0.379049 0.009110 8 C -0.348885 0.657133 9 H 0.453122 -0.130910 10 H 0.313757 -0.000293 11 C -1.001843 0.006494 12 H 0.281547 0.025320 13 H 0.222150 0.002557 14 H 0.289061 0.007029 15 C -1.328011 -0.002675 16 H 0.285626 0.001001 17 H 0.317375 -0.000166 18 H 0.224878 0.000000 19 O -0.618071 0.035043 20 O -0.580501 0.351612 21 O -0.564761 0.013124 22 O -0.290469 0.017311 23 H 0.134427 -0.000026 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.568984 -0.000495 5 C 1.983374 0.030778 6 C 0.796209 -0.012840 8 C -0.035128 0.656840 11 C -0.209085 0.041400 15 C -0.500132 -0.001839 19 O -0.618071 0.035043 20 O -0.127379 0.220703 21 O -0.564761 0.013124 22 O -0.156042 0.017286 APT charges: 1 1 C -2.701730 2 H 0.650044 3 H 0.514930 4 H 0.798586 5 C 1.603115 6 C -0.379214 7 H 0.690918 8 C -0.193402 9 H 0.551598 10 H 0.620903 11 C -2.464088 12 H 0.642558 13 H 0.882100 14 H 0.516701 15 C -2.126299 16 H 0.439654 17 H 0.559889 18 H 0.819234 19 O -0.338780 20 O -0.638090 21 O -0.366336 22 O -0.862419 23 H 0.780127 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.738170 5 C 1.603115 6 C 0.311704 8 C 0.427501 11 C -0.422729 15 C -0.307522 19 O -0.338780 20 O -0.086492 21 O -0.366336 22 O -0.082292 Electronic spatial extent (au): = 1541.6156 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0122 Y= 3.5006 Z= -0.3049 Tot= 3.5138 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.0539 YY= -61.5169 ZZ= -61.5135 XY= 4.4148 XZ= 1.3991 YZ= -3.2547 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6409 YY= -0.8221 ZZ= -0.8188 XY= 4.4148 XZ= 1.3991 YZ= -3.2547 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0308 YYY= 44.2426 ZZZ= -0.1808 XYY= -20.7708 XXY= 8.1820 XXZ= 0.4529 XZZ= 0.8812 YZZ= 1.3220 YYZ= -3.2377 XYZ= 1.5004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -886.9543 YYYY= -671.3216 ZZZZ= -279.5778 XXXY= -16.0523 XXXZ= 7.3944 YYYX= -53.8268 YYYZ= -13.3168 ZZZX= 2.7970 ZZZY= 3.5068 XXYY= -265.6955 XXZZ= -197.0810 YYZZ= -182.1240 XXYZ= -0.3703 YYXZ= 4.8601 ZZXY= -6.7765 N-N= 6.144682891118D+02 E-N=-2.486848657734D+03 KE= 5.336566943146D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 112.975 -1.416 115.934 7.110 0.338 98.156 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00110 -1.23237 -0.43974 -0.41107 2 H(1) -0.00018 -0.79890 -0.28507 -0.26648 3 H(1) 0.00000 -0.01936 -0.00691 -0.00646 4 H(1) 0.00017 0.73925 0.26378 0.24659 5 C(13) -0.00033 -0.37303 -0.13311 -0.12443 6 C(13) 0.01235 13.88646 4.95504 4.63203 7 H(1) 0.00079 3.52122 1.25646 1.17455 8 C(13) 0.08589 96.55272 34.45241 32.20652 9 H(1) -0.02650 -118.47387 -42.27442 -39.51863 10 H(1) -0.00647 -28.90870 -10.31534 -9.64290 11 C(13) -0.00714 -8.02417 -2.86322 -2.67657 12 H(1) 0.02044 91.34620 32.59460 30.46981 13 H(1) 0.00202 9.01706 3.21751 3.00777 14 H(1) 0.00449 20.08654 7.16738 6.70015 15 C(13) 0.00021 0.24110 0.08603 0.08042 16 H(1) -0.00008 -0.35079 -0.12517 -0.11701 17 H(1) -0.00002 -0.09173 -0.03273 -0.03060 18 H(1) 0.00066 2.95288 1.05366 0.98498 19 O(17) 0.01985 -12.03496 -4.29437 -4.01443 20 O(17) 0.02294 -13.90675 -4.96227 -4.63879 21 O(17) 0.07073 -42.87543 -15.29902 -14.30170 22 O(17) 0.00211 -1.27898 -0.45637 -0.42662 23 H(1) -0.00018 -0.81627 -0.29126 -0.27228 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002668 -0.001777 -0.000891 2 Atom 0.002883 -0.001219 -0.001664 3 Atom 0.001305 -0.001612 0.000307 4 Atom 0.002909 -0.001427 -0.001482 5 Atom -0.007439 0.033685 -0.026246 6 Atom 0.000660 -0.002530 0.001870 7 Atom 0.000640 -0.002623 0.001983 8 Atom -0.330323 0.706778 -0.376454 9 Atom -0.103718 0.218613 -0.114895 10 Atom -0.044875 -0.003274 0.048149 11 Atom -0.008957 0.022161 -0.013204 12 Atom -0.002417 0.007703 -0.005286 13 Atom 0.011363 -0.003581 -0.007782 14 Atom -0.003370 -0.005294 0.008663 15 Atom 0.002166 -0.003176 0.001010 16 Atom 0.000712 -0.002735 0.002023 17 Atom 0.002921 -0.001839 -0.001082 18 Atom 0.002974 -0.001352 -0.001622 19 Atom -0.022940 0.165722 -0.142781 20 Atom -0.683930 1.495002 -0.811072 21 Atom -0.040547 0.010257 0.030290 22 Atom 0.076702 -0.023845 -0.052857 23 Atom 0.000922 0.003279 -0.004201 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000030 0.002799 0.000245 2 Atom -0.000236 0.001530 -0.000058 3 Atom -0.000050 0.003258 0.000030 4 Atom 0.000983 0.001745 0.000487 5 Atom 0.013433 0.003948 0.003196 6 Atom 0.003403 0.005479 -0.010248 7 Atom -0.003828 0.008960 -0.003162 8 Atom -0.242789 -0.012243 0.066081 9 Atom 0.028436 0.006282 0.019036 10 Atom -0.009289 0.004902 0.012574 11 Atom 0.016858 -0.008877 -0.012249 12 Atom 0.002825 -0.003718 -0.004252 13 Atom 0.006524 -0.001983 -0.000440 14 Atom 0.002195 -0.008726 -0.004410 15 Atom 0.001152 -0.005088 -0.003127 16 Atom 0.001461 -0.007125 -0.001166 17 Atom -0.000015 -0.003081 0.000125 18 Atom 0.002109 -0.002721 -0.000684 19 Atom 0.173665 -0.064911 -0.035987 20 Atom 0.566343 -0.000514 -0.060568 21 Atom -0.019212 -0.037420 0.063484 22 Atom -0.036745 -0.000196 0.000043 23 Atom -0.001789 0.000599 -0.000873 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0025 -0.336 -0.120 -0.112 -0.4552 -0.3026 0.8374 1 C(13) Bbb -0.0017 -0.229 -0.082 -0.076 -0.1587 0.9530 0.2581 Bcc 0.0042 0.565 0.201 0.188 0.8761 0.0154 0.4818 Baa -0.0021 -1.137 -0.406 -0.379 -0.2925 -0.0148 0.9562 2 H(1) Bbb -0.0012 -0.657 -0.235 -0.219 0.0462 0.9985 0.0296 Bcc 0.0034 1.794 0.640 0.599 0.9552 -0.0529 0.2913 Baa -0.0025 -1.331 -0.475 -0.444 -0.6503 -0.0627 0.7571 3 H(1) Bbb -0.0016 -0.858 -0.306 -0.286 -0.0385 0.9980 0.0496 Bcc 0.0041 2.189 0.781 0.730 0.7587 -0.0031 0.6514 Baa -0.0021 -1.136 -0.405 -0.379 -0.2689 -0.2657 0.9258 4 H(1) Bbb -0.0016 -0.864 -0.308 -0.288 -0.2777 0.9418 0.1896 Bcc 0.0037 1.999 0.713 0.667 0.9223 0.2061 0.3270 Baa -0.0270 -3.629 -1.295 -1.211 -0.1912 -0.0094 0.9815 5 C(13) Bbb -0.0109 -1.464 -0.523 -0.488 0.9382 -0.2955 0.1800 Bcc 0.0380 5.094 1.818 1.699 0.2884 0.9553 0.0653 Baa -0.0135 -1.808 -0.645 -0.603 -0.4001 0.6897 0.6035 6 C(13) Bbb 0.0028 0.373 0.133 0.124 0.8826 0.4673 0.0510 Bcc 0.0107 1.435 0.512 0.479 0.2469 -0.5531 0.7957 Baa -0.0078 -4.154 -1.482 -1.386 0.7530 0.1688 -0.6360 7 H(1) Bbb -0.0042 -2.227 -0.795 -0.743 0.0876 0.9322 0.3512 Bcc 0.0120 6.382 2.277 2.129 0.6522 -0.3202 0.6872 Baa -0.3855 -51.728 -18.458 -17.255 0.8771 0.2208 -0.4266 8 C(13) Bbb -0.3793 -50.895 -18.161 -16.977 0.4287 0.0409 0.9025 Bcc 0.7648 102.623 36.618 34.231 -0.2167 0.9745 0.0588 Baa -0.1178 -62.872 -22.434 -20.972 -0.3704 -0.0212 0.9286 9 H(1) Bbb -0.1044 -55.700 -19.875 -18.580 0.9247 -0.1030 0.3665 Bcc 0.2222 118.572 42.310 39.551 0.0879 0.9945 0.0578 Baa -0.0474 -25.316 -9.033 -8.444 0.9707 0.2268 -0.0796 10 H(1) Bbb -0.0037 -1.968 -0.702 -0.656 -0.2387 0.9487 -0.2076 Bcc 0.0511 27.283 9.735 9.101 0.0284 0.2205 0.9750 Baa -0.0202 -2.717 -0.969 -0.906 0.6574 -0.0440 0.7523 11 C(13) Bbb -0.0139 -1.869 -0.667 -0.623 0.6386 -0.4975 -0.5871 Bcc 0.0342 4.586 1.636 1.530 0.4001 0.8663 -0.2989 Baa -0.0081 -4.329 -1.545 -1.444 0.4899 0.1436 0.8599 12 H(1) Bbb -0.0020 -1.084 -0.387 -0.361 0.8197 -0.4118 -0.3982 Bcc 0.0101 5.413 1.931 1.806 0.2969 0.8999 -0.3195 Baa -0.0080 -4.273 -1.525 -1.425 0.1348 -0.1006 0.9858 13 H(1) Bbb -0.0060 -3.195 -1.140 -1.066 -0.3343 0.9319 0.1408 Bcc 0.0140 7.468 2.665 2.491 0.9328 0.3485 -0.0920 Baa -0.0080 -4.247 -1.515 -1.417 0.8755 0.0702 0.4782 14 H(1) Bbb -0.0065 -3.475 -1.240 -1.159 -0.1760 0.9678 0.1800 Bcc 0.0145 7.722 2.755 2.576 -0.4501 -0.2418 0.8596 Baa -0.0053 -0.710 -0.253 -0.237 0.3013 0.7346 0.6079 15 C(13) Bbb -0.0022 -0.301 -0.107 -0.100 0.6557 -0.6225 0.4273 Bcc 0.0075 1.011 0.361 0.337 0.6923 0.2699 -0.6693 Baa -0.0058 -3.104 -1.108 -1.036 0.7437 -0.1026 0.6606 16 H(1) Bbb -0.0030 -1.601 -0.571 -0.534 -0.0296 0.9821 0.1859 Bcc 0.0088 4.705 1.679 1.569 -0.6678 -0.1579 0.7274 Baa -0.0028 -1.475 -0.526 -0.492 0.4732 -0.1101 0.8740 17 H(1) Bbb -0.0018 -0.976 -0.348 -0.326 0.0625 0.9939 0.0914 Bcc 0.0046 2.451 0.875 0.818 0.8787 -0.0114 -0.4772 Baa -0.0030 -1.581 -0.564 -0.527 0.4795 -0.2735 0.8338 18 H(1) Bbb -0.0020 -1.088 -0.388 -0.363 -0.1672 0.9043 0.3928 Bcc 0.0050 2.668 0.952 0.890 0.8615 0.3277 -0.3879 Baa -0.1786 12.926 4.612 4.312 0.5550 -0.1954 0.8086 19 O(17) Bbb -0.1002 7.251 2.587 2.419 0.6514 -0.5024 -0.5686 Bcc 0.2789 -20.177 -7.200 -6.730 0.5173 0.8423 -0.1515 Baa -0.8321 60.213 21.486 20.085 0.7902 -0.2073 -0.5767 20 O(17) Bbb -0.8027 58.082 20.725 19.374 0.5651 -0.1178 0.8166 Bcc 1.6348 -118.295 -42.211 -39.459 0.2372 0.9712 -0.0241 Baa -0.0587 4.245 1.515 1.416 0.8113 -0.2574 0.5250 21 O(17) Bbb -0.0381 2.759 0.985 0.920 0.5095 0.7517 -0.4188 Bcc 0.0968 -7.004 -2.499 -2.336 -0.2868 0.6072 0.7410 Baa -0.0529 3.825 1.365 1.276 0.0017 0.0006 1.0000 22 O(17) Bbb -0.0358 2.594 0.925 0.865 0.3104 0.9506 -0.0011 Bcc 0.0887 -6.418 -2.290 -2.141 0.9506 -0.3104 -0.0014 Baa -0.0043 -2.312 -0.825 -0.771 -0.0808 0.0948 0.9922 23 H(1) Bbb 0.0000 -0.021 -0.007 -0.007 0.8771 0.4797 0.0256 Bcc 0.0044 2.333 0.832 0.778 -0.4735 0.8723 -0.1219 --------------------------------------------------------------------------------- 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 0.000932493 0.000622579 0.000972806 2 1 0.002678857 -0.002449254 -0.000459680 3 1 -0.000515314 -0.000544231 0.003760476 4 1 0.001839679 0.003409277 0.000337440 5 6 0.005506027 -0.003672367 -0.002670267 6 6 -0.003501908 0.002669270 0.003509438 7 1 0.000070233 -0.001371554 0.002717341 8 6 -0.001861463 0.004046203 -0.000960654 9 1 -0.003975862 -0.012270039 -0.000934053 10 1 -0.000425424 -0.001105551 -0.003745172 11 6 -0.000009693 -0.000298130 -0.000031935 12 1 -0.000202975 -0.004585644 0.000643153 13 1 -0.003980480 0.000330783 -0.001463199 14 1 -0.000768201 0.000862738 0.003950821 15 6 0.000199135 0.000396488 -0.001172442 16 1 -0.002073368 0.000262401 -0.002818825 17 1 0.002437539 -0.002005703 -0.001662926 18 1 0.001535772 0.003582947 -0.000595421 19 8 0.005271757 0.004930253 0.012387555 20 8 -0.008261665 0.014279591 -0.008038601 21 8 -0.010994102 -0.001333372 -0.011516321 22 8 0.017568205 0.006074702 0.006826213 23 1 -0.001469242 -0.011831387 0.000964256 ------------------------------------------------------------------- Cartesian Forces: Max 0.017568205 RMS 0.005068141 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018756412 RMS 0.003825513 Search for a saddle point. Step number 1 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.21831 0.00070 0.00183 0.00244 0.00257 Eigenvalues --- 0.00292 0.00721 0.01169 0.02367 0.03031 Eigenvalues --- 0.03771 0.04308 0.04409 0.04454 0.04551 Eigenvalues --- 0.04671 0.05568 0.05655 0.06061 0.07001 Eigenvalues --- 0.07434 0.07889 0.09897 0.11308 0.11842 Eigenvalues --- 0.12176 0.12466 0.13258 0.14005 0.14163 Eigenvalues --- 0.14659 0.14725 0.15371 0.16001 0.16895 Eigenvalues --- 0.17836 0.18670 0.21555 0.22501 0.23279 Eigenvalues --- 0.25065 0.25727 0.27644 0.28120 0.29249 Eigenvalues --- 0.30031 0.31315 0.31672 0.32773 0.32976 Eigenvalues --- 0.33120 0.33265 0.33443 0.33514 0.33677 Eigenvalues --- 0.33704 0.34205 0.34303 0.39531 0.46483 Eigenvalues --- 0.48771 0.61324 1.08847 Eigenvectors required to have negative eigenvalues: R13 R20 A34 A14 A11 1 0.92114 -0.16890 -0.11247 -0.10744 -0.09079 D29 A18 D46 D34 D35 1 -0.08363 0.07606 0.06280 0.06161 -0.05656 RFO step: Lambda0=3.742896610D-04 Lambda=-4.81373411D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03238161 RMS(Int)= 0.00114529 Iteration 2 RMS(Cart)= 0.00113270 RMS(Int)= 0.00003238 Iteration 3 RMS(Cart)= 0.00000246 RMS(Int)= 0.00003235 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06320 -0.00363 0.00000 -0.01111 -0.01111 2.05209 R2 2.07006 -0.00378 0.00000 -0.01077 -0.01077 2.05929 R3 2.06924 -0.00385 0.00000 -0.01074 -0.01074 2.05850 R4 2.89117 -0.00679 0.00000 -0.02009 -0.02009 2.87108 R5 2.98148 -0.00846 0.00000 -0.02041 -0.02041 2.96107 R6 2.88935 -0.00692 0.00000 -0.01774 -0.01774 2.87161 R7 2.74124 -0.01039 0.00000 -0.03303 -0.03303 2.70820 R8 2.07277 -0.00299 0.00000 -0.00677 -0.00677 2.06600 R9 2.86766 -0.00731 0.00000 -0.01775 -0.01775 2.84992 R10 2.72259 -0.00936 0.00000 -0.02929 -0.02929 2.69330 R11 2.06647 -0.00389 0.00000 -0.01031 -0.01031 2.05616 R12 2.84980 -0.00686 0.00000 -0.01497 -0.01497 2.83483 R13 2.17620 -0.01293 0.00000 0.02236 0.02236 2.19857 R14 2.08357 -0.00453 0.00000 -0.01403 -0.01403 2.06954 R15 2.06945 -0.00423 0.00000 -0.01246 -0.01246 2.05699 R16 2.07190 -0.00403 0.00000 -0.01142 -0.01142 2.06047 R17 2.06442 -0.00339 0.00000 -0.01003 -0.01003 2.05439 R18 2.06659 -0.00351 0.00000 -0.01050 -0.01050 2.05609 R19 2.06953 -0.00391 0.00000 -0.01115 -0.01115 2.05837 R20 2.68481 -0.01530 0.00000 -0.06699 -0.06699 2.61781 R21 2.77202 -0.01876 0.00000 -0.07857 -0.07857 2.69345 R22 1.84112 -0.01195 0.00000 -0.02443 -0.02443 1.81669 A1 1.89336 0.00059 0.00000 0.00275 0.00276 1.89612 A2 1.90494 0.00040 0.00000 0.00023 0.00023 1.90516 A3 1.92543 -0.00030 0.00000 0.00047 0.00047 1.92590 A4 1.89268 0.00069 0.00000 0.00250 0.00250 1.89517 A5 1.93504 -0.00073 0.00000 -0.00338 -0.00338 1.93166 A6 1.91181 -0.00061 0.00000 -0.00245 -0.00246 1.90936 A7 1.95850 -0.00002 0.00000 0.00152 0.00148 1.95998 A8 1.94995 0.00037 0.00000 -0.00177 -0.00180 1.94815 A9 1.78844 0.00001 0.00000 0.00829 0.00828 1.79672 A10 1.96522 -0.00070 0.00000 -0.00998 -0.00998 1.95524 A11 1.83354 0.00027 0.00000 -0.00074 -0.00074 1.83280 A12 1.95749 0.00015 0.00000 0.00468 0.00467 1.96216 A13 1.88645 0.00005 0.00000 -0.00657 -0.00665 1.87980 A14 1.98316 -0.00193 0.00000 -0.01532 -0.01538 1.96779 A15 1.97042 0.00092 0.00000 0.00591 0.00597 1.97640 A16 1.92003 0.00081 0.00000 0.00001 -0.00015 1.91988 A17 1.89570 0.00003 0.00000 0.00603 0.00602 1.90172 A18 1.80598 0.00020 0.00000 0.01133 0.01136 1.81734 A19 1.97198 0.00002 0.00000 -0.00786 -0.00795 1.96403 A20 2.06117 -0.00089 0.00000 -0.00976 -0.00986 2.05131 A21 2.01208 0.00094 0.00000 0.00121 0.00106 2.01314 A22 1.92508 -0.00114 0.00000 -0.00310 -0.00311 1.92197 A23 1.94567 -0.00017 0.00000 0.00083 0.00083 1.94650 A24 1.94834 -0.00094 0.00000 -0.00848 -0.00849 1.93984 A25 1.87465 0.00081 0.00000 0.00547 0.00547 1.88012 A26 1.87517 0.00089 0.00000 0.00396 0.00394 1.87911 A27 1.89196 0.00067 0.00000 0.00203 0.00202 1.89398 A28 1.95857 -0.00105 0.00000 -0.00292 -0.00293 1.95564 A29 1.91705 -0.00062 0.00000 -0.00441 -0.00442 1.91263 A30 1.90578 -0.00037 0.00000 0.00038 0.00038 1.90616 A31 1.89317 0.00079 0.00000 0.00160 0.00159 1.89476 A32 1.88673 0.00079 0.00000 0.00427 0.00427 1.89100 A33 1.90158 0.00054 0.00000 0.00134 0.00133 1.90291 A34 1.92298 -0.00167 0.00000 0.00406 0.00406 1.92704 A35 1.74641 -0.00008 0.00000 0.00803 0.00803 1.75444 A36 1.89766 -0.00295 0.00000 0.00798 0.00798 1.90565 A37 1.73561 -0.00059 0.00000 0.02270 0.02270 1.75831 D1 -1.13667 0.00024 0.00000 0.00058 0.00059 -1.13608 D2 1.08959 -0.00042 0.00000 -0.01315 -0.01315 1.07643 D3 -3.09472 -0.00006 0.00000 -0.00358 -0.00359 -3.09831 D4 0.96112 0.00031 0.00000 0.00214 0.00215 0.96327 D5 -3.09580 -0.00035 0.00000 -0.01159 -0.01159 -3.10740 D6 -0.99693 0.00001 0.00000 -0.00202 -0.00203 -0.99896 D7 3.04923 0.00032 0.00000 0.00156 0.00158 3.05081 D8 -1.00769 -0.00035 0.00000 -0.01217 -0.01217 -1.01986 D9 1.09119 0.00001 0.00000 -0.00260 -0.00261 1.08858 D10 -0.65128 -0.00048 0.00000 -0.01711 -0.01707 -0.66835 D11 -2.78747 -0.00028 0.00000 -0.00219 -0.00223 -2.78970 D12 1.44595 0.00016 0.00000 -0.01033 -0.01033 1.43562 D13 -2.86938 -0.00039 0.00000 -0.00771 -0.00767 -2.87705 D14 1.27761 -0.00019 0.00000 0.00721 0.00717 1.28478 D15 -0.77215 0.00025 0.00000 -0.00094 -0.00093 -0.77308 D16 1.27854 -0.00034 0.00000 -0.00717 -0.00714 1.27140 D17 -0.85765 -0.00014 0.00000 0.00775 0.00770 -0.84995 D18 -2.90741 0.00031 0.00000 -0.00039 -0.00040 -2.90781 D19 3.11433 0.00030 0.00000 0.01469 0.01468 3.12901 D20 -1.06150 0.00018 0.00000 0.01174 0.01173 -1.04977 D21 1.02275 0.00023 0.00000 0.01094 0.01093 1.03368 D22 -0.94622 0.00000 0.00000 0.00712 0.00713 -0.93908 D23 1.16114 -0.00012 0.00000 0.00417 0.00419 1.16533 D24 -3.03779 -0.00006 0.00000 0.00337 0.00339 -3.03441 D25 1.11756 -0.00004 0.00000 0.00256 0.00255 1.12011 D26 -3.05827 -0.00016 0.00000 -0.00040 -0.00040 -3.05866 D27 -0.97402 -0.00010 0.00000 -0.00119 -0.00120 -0.97522 D28 -3.03173 0.00001 0.00000 0.01122 0.01120 -3.02053 D29 1.20217 -0.00007 0.00000 0.00637 0.00637 1.20854 D30 -0.93809 0.00053 0.00000 0.01637 0.01639 -0.92170 D31 -1.49806 -0.00021 0.00000 -0.03796 -0.03789 -1.53596 D32 2.36267 -0.00071 0.00000 -0.01759 -0.01760 2.34507 D33 2.66758 0.00046 0.00000 -0.01887 -0.01883 2.64876 D34 0.24513 -0.00004 0.00000 0.00150 0.00146 0.24659 D35 0.64497 -0.00003 0.00000 -0.03173 -0.03172 0.61326 D36 -1.77748 -0.00053 0.00000 -0.01136 -0.01143 -1.78891 D37 -1.24833 -0.00078 0.00000 0.00449 0.00450 -1.24383 D38 0.84359 -0.00011 0.00000 0.00408 0.00407 0.84766 D39 2.88339 0.00092 0.00000 0.01239 0.01239 2.89578 D40 1.13939 -0.00010 0.00000 -0.01988 -0.01989 1.11950 D41 -3.06279 0.00006 0.00000 -0.01453 -0.01455 -3.07734 D42 -0.94401 0.00014 0.00000 -0.01731 -0.01733 -0.96133 D43 -1.26708 -0.00022 0.00000 0.00469 0.00471 -1.26237 D44 0.81393 -0.00007 0.00000 0.01004 0.01005 0.82398 D45 2.93271 0.00002 0.00000 0.00726 0.00727 2.93998 D46 -0.94684 0.00032 0.00000 0.01213 0.01213 -0.93471 D47 -2.18270 0.00068 0.00000 0.11795 0.11795 -2.06475 Item Value Threshold Converged? Maximum Force 0.018756 0.000450 NO RMS Force 0.003826 0.000300 NO Maximum Displacement 0.115231 0.001800 NO RMS Displacement 0.032443 0.001200 NO Predicted change in Energy=-2.309385D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.807864 -0.847024 -1.056890 2 1 0 -2.575331 -0.130583 -0.779537 3 1 0 -1.485040 -0.634663 -2.075809 4 1 0 -2.229120 -1.851179 -1.028328 5 6 0 -0.635253 -0.764173 -0.094386 6 6 0 0.104763 0.614580 -0.176136 7 1 0 0.129062 0.917123 -1.226441 8 6 0 1.506687 0.557598 0.376820 9 1 0 1.707577 -0.774484 0.350456 10 1 0 1.540749 0.749300 1.447329 11 6 0 2.595754 1.204968 -0.426439 12 1 0 2.424828 2.284739 -0.491538 13 1 0 3.572737 1.050952 0.028135 14 1 0 2.621107 0.812093 -1.443238 15 6 0 -1.052382 -1.103712 1.326835 16 1 0 -0.215694 -1.058793 2.019510 17 1 0 -1.815790 -0.403686 1.659986 18 1 0 -1.461919 -2.112795 1.348854 19 8 0 0.291006 -1.715195 -0.634232 20 8 0 1.368119 -1.879759 0.221200 21 8 0 -0.528504 1.638787 0.586272 22 8 0 -1.746387 2.013132 -0.052591 23 1 0 -1.569725 2.937823 -0.247364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085918 0.000000 3 H 1.089728 1.767244 0.000000 4 H 1.089311 1.772627 1.769401 0.000000 5 C 1.519308 2.152852 2.159849 2.143418 0.000000 6 C 2.563232 2.846448 2.774318 3.500458 1.566929 7 H 2.625385 2.934476 2.394742 3.641945 2.166214 8 C 3.874886 4.298096 4.048124 4.661856 2.560668 9 H 3.787375 4.476025 4.012370 4.307888 2.384710 10 H 4.475777 4.761853 4.845952 5.206081 3.066345 11 C 4.898979 5.352429 4.770487 5.742970 3.798313 12 H 5.295587 5.560424 5.130292 6.249255 4.337936 13 H 5.807794 6.312456 5.731404 6.572673 4.584417 14 H 4.745284 5.322791 4.399283 5.548861 3.861075 15 C 2.513720 2.775456 3.461962 2.736825 1.519589 16 H 3.470460 3.776788 4.308452 3.737790 2.175175 17 H 2.752822 2.569583 3.757513 3.081089 2.145096 18 H 2.740339 3.114305 3.730110 2.511580 2.141284 19 O 2.310328 3.278413 2.529828 2.554376 1.433120 20 O 3.575881 4.428531 3.868725 3.808184 2.314655 21 O 3.242839 3.030777 3.629079 4.204627 2.499782 22 O 3.031978 2.410626 3.342534 4.014722 2.991620 23 H 3.877772 3.272548 4.014106 4.896861 3.821180 6 7 8 9 10 6 C 0.000000 7 H 1.093281 0.000000 8 C 1.508111 2.144192 0.000000 9 H 2.185363 2.799973 1.347403 0.000000 10 H 2.171599 3.028213 1.088071 1.884908 0.000000 11 C 2.572206 2.609105 1.500126 2.304486 2.198107 12 H 2.876040 2.771462 2.140104 3.253037 2.626476 13 H 3.501284 3.667530 2.152567 2.629626 2.496814 14 H 2.824278 2.503662 2.149258 2.563026 3.086502 15 C 2.559382 3.463929 3.195515 2.946028 3.189436 16 H 2.779160 3.815665 2.877107 2.562331 2.584895 17 H 2.845476 3.722693 3.689097 3.777099 3.555412 18 H 3.495520 4.282962 4.109558 3.582398 4.149373 19 O 2.381678 2.702968 2.768699 1.964999 3.459550 20 O 2.824123 3.384299 2.446248 1.163431 2.906053 21 O 1.425235 2.058912 2.314054 3.298416 2.411310 22 O 2.323353 2.469103 3.589633 4.456806 3.827832 23 H 2.864689 2.815617 3.939466 4.987918 4.163732 11 12 13 14 15 11 C 0.000000 12 H 1.095152 0.000000 13 H 1.088511 1.763515 0.000000 14 H 1.090355 1.764354 1.768500 0.000000 15 C 4.659707 5.184503 5.265067 4.983787 0.000000 16 H 4.360220 4.945394 4.771668 4.851626 1.087136 17 H 5.138351 5.462556 5.815078 5.549249 1.088034 18 H 5.533888 6.150784 6.091088 5.746464 1.089245 19 O 3.725908 4.535750 4.342817 3.531437 2.454463 20 O 3.382612 4.355189 3.672423 3.403881 2.771913 21 O 3.312819 3.209532 4.180580 3.836976 2.888630 22 O 4.432502 4.203032 5.406051 4.738290 3.478387 23 H 4.515093 4.054947 5.484624 4.848909 4.368037 16 17 18 19 20 16 H 0.000000 17 H 1.765993 0.000000 18 H 1.764589 1.772875 0.000000 19 O 2.780279 3.379657 2.676464 0.000000 20 O 2.533055 3.792911 3.055326 1.385286 0.000000 21 O 3.070662 2.642284 3.940453 3.662024 4.013804 22 O 4.009158 2.962895 4.366721 4.288321 4.992966 23 H 4.790100 3.855413 5.297951 5.026188 5.662118 21 22 23 21 O 0.000000 22 O 1.425314 0.000000 23 H 1.861876 0.961353 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.795718 -0.875662 -1.058918 2 1 0 -2.570539 -0.163245 -0.791838 3 1 0 -1.470362 -0.670460 -2.078498 4 1 0 -2.208391 -1.883113 -1.022295 5 6 0 -0.628019 -0.773230 -0.092335 6 6 0 0.100389 0.611039 -0.184470 7 1 0 0.126588 0.903513 -1.237578 8 6 0 1.500362 0.571643 0.374926 9 1 0 1.712877 -0.758836 0.362464 10 1 0 1.528158 0.774076 1.443639 11 6 0 2.587234 1.220582 -0.430038 12 1 0 2.407257 2.298140 -0.506435 13 1 0 3.563548 1.079508 0.030139 14 1 0 2.620358 0.818035 -1.442823 15 6 0 -1.048307 -1.102491 1.330373 16 1 0 -0.215026 -1.043542 2.026097 17 1 0 -1.819167 -0.405907 1.653425 18 1 0 -1.449190 -2.114832 1.360551 19 8 0 0.308745 -1.721391 -0.618925 20 8 0 1.383551 -1.868229 0.242614 21 8 0 -0.544987 1.637098 0.565187 22 8 0 -1.763303 1.994589 -0.082445 23 1 0 -1.593809 2.918835 -0.285522 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4258852 1.3019347 0.8450161 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 621.3658825628 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 621.3501540704 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.58D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-15-ts68.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.001694 0.000861 -0.004463 Ang= 0.56 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.136422808 A.U. after 16 cycles NFock= 16 Conv=0.68D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7583 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7583, 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 -0.000146904 0.000071114 -0.000008934 2 1 -0.000022969 -0.000021712 0.000031318 3 1 0.000007423 0.000023317 -0.000006288 4 1 0.000007042 -0.000024308 -0.000026455 5 6 -0.000356209 0.000080332 -0.000121144 6 6 0.000315496 0.000249115 0.000069297 7 1 0.000046553 0.000044636 -0.000032735 8 6 0.000066959 0.000135579 0.000079622 9 1 0.000247463 0.000008111 0.000029624 10 1 -0.000032428 0.000279576 -0.000038488 11 6 0.000007269 0.000233930 -0.000019864 12 1 0.000017774 0.000027877 -0.000058892 13 1 0.000021102 -0.000008031 0.000015279 14 1 0.000015408 -0.000042044 -0.000003401 15 6 0.000037464 0.000014835 0.000120379 16 1 0.000008040 0.000078652 -0.000006943 17 1 -0.000027735 -0.000030457 -0.000034056 18 1 0.000011514 -0.000025187 0.000008352 19 8 -0.000521482 -0.000007441 -0.000806457 20 8 0.000746699 -0.001135651 0.000683302 21 8 0.001439924 -0.000784317 0.001006060 22 8 -0.001933135 0.000404938 -0.000454576 23 1 0.000044732 0.000427135 -0.000425001 ------------------------------------------------------------------- Cartesian Forces: Max 0.001933135 RMS 0.000417392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002222294 RMS 0.000451243 Search for a saddle point. Step number 2 out of a maximum of 116 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 --- -0.21646 -0.00088 0.00092 0.00184 0.00246 Eigenvalues --- 0.00257 0.00713 0.01149 0.02326 0.03030 Eigenvalues --- 0.03758 0.04307 0.04409 0.04454 0.04551 Eigenvalues --- 0.04671 0.05567 0.05654 0.06061 0.07001 Eigenvalues --- 0.07433 0.07889 0.09893 0.11304 0.11841 Eigenvalues --- 0.12175 0.12466 0.13258 0.14007 0.14164 Eigenvalues --- 0.14658 0.14725 0.15372 0.16051 0.17107 Eigenvalues --- 0.17836 0.18669 0.21596 0.22571 0.23309 Eigenvalues --- 0.25189 0.25941 0.27644 0.28201 0.29454 Eigenvalues --- 0.30021 0.31278 0.31669 0.32767 0.32974 Eigenvalues --- 0.33119 0.33265 0.33438 0.33511 0.33678 Eigenvalues --- 0.33705 0.34203 0.34370 0.39965 0.46508 Eigenvalues --- 0.48837 0.61323 1.09595 Eigenvectors required to have negative eigenvalues: R13 R20 A34 A14 A11 1 0.92302 -0.16369 -0.11153 -0.10573 -0.09034 D29 A18 D46 D34 D35 1 -0.08318 0.07526 0.06205 0.06163 -0.05520 RFO step: Lambda0=5.138514767D-06 Lambda=-1.18685769D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06933314 RMS(Int)= 0.04533190 Iteration 2 RMS(Cart)= 0.03225863 RMS(Int)= 0.02598371 Iteration 3 RMS(Cart)= 0.03226461 RMS(Int)= 0.00714867 Iteration 4 RMS(Cart)= 0.01124784 RMS(Int)= 0.00038064 Iteration 5 RMS(Cart)= 0.00038194 RMS(Int)= 0.00001983 Iteration 6 RMS(Cart)= 0.00000042 RMS(Int)= 0.00001983 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05209 0.00001 0.00000 -0.00129 -0.00129 2.05080 R2 2.05929 0.00001 0.00000 0.00026 0.00026 2.05954 R3 2.05850 0.00002 0.00000 -0.00018 -0.00018 2.05832 R4 2.87108 0.00013 0.00000 -0.00032 -0.00032 2.87075 R5 2.96107 0.00085 0.00000 0.00558 0.00558 2.96665 R6 2.87161 0.00007 0.00000 0.00093 0.00093 2.87254 R7 2.70820 0.00109 0.00000 0.00017 0.00017 2.70838 R8 2.06600 0.00004 0.00000 0.00181 0.00181 2.06781 R9 2.84992 0.00006 0.00000 0.00226 0.00226 2.85218 R10 2.69330 0.00030 0.00000 0.00756 0.00756 2.70087 R11 2.05616 0.00001 0.00000 -0.00058 -0.00058 2.05558 R12 2.83483 0.00017 0.00000 0.00278 0.00278 2.83761 R13 2.19857 0.00008 0.00000 0.00550 0.00550 2.20407 R14 2.06954 0.00003 0.00000 -0.00033 -0.00033 2.06921 R15 2.05699 0.00003 0.00000 -0.00054 -0.00054 2.05645 R16 2.06047 0.00002 0.00000 0.00022 0.00022 2.06069 R17 2.05439 0.00000 0.00000 -0.00077 -0.00077 2.05362 R18 2.05609 -0.00001 0.00000 -0.00071 -0.00071 2.05538 R19 2.05837 0.00002 0.00000 -0.00025 -0.00025 2.05812 R20 2.61781 0.00134 0.00000 0.00826 0.00826 2.62607 R21 2.69345 0.00222 0.00000 0.00123 0.00123 2.69468 R22 1.81669 0.00051 0.00000 0.00432 0.00432 1.82102 A1 1.89612 0.00001 0.00000 0.00079 0.00079 1.89690 A2 1.90516 -0.00001 0.00000 0.00226 0.00226 1.90743 A3 1.92590 -0.00001 0.00000 -0.00111 -0.00111 1.92479 A4 1.89517 0.00000 0.00000 -0.00134 -0.00134 1.89383 A5 1.93166 -0.00001 0.00000 0.00042 0.00042 1.93208 A6 1.90936 0.00001 0.00000 -0.00098 -0.00098 1.90838 A7 1.95998 -0.00050 0.00000 0.00317 0.00316 1.96314 A8 1.94815 0.00033 0.00000 0.00051 0.00051 1.94866 A9 1.79672 -0.00031 0.00000 0.00371 0.00371 1.80043 A10 1.95524 -0.00009 0.00000 -0.00835 -0.00835 1.94689 A11 1.83280 0.00083 0.00000 0.00114 0.00112 1.83392 A12 1.96216 -0.00026 0.00000 0.00098 0.00097 1.96313 A13 1.87980 -0.00031 0.00000 -0.00423 -0.00424 1.87556 A14 1.96779 0.00128 0.00000 0.00173 0.00172 1.96951 A15 1.97640 -0.00041 0.00000 0.00150 0.00150 1.97790 A16 1.91988 -0.00031 0.00000 -0.00590 -0.00590 1.91398 A17 1.90172 0.00021 0.00000 0.00858 0.00859 1.91031 A18 1.81734 -0.00047 0.00000 -0.00143 -0.00142 1.81592 A19 1.96403 -0.00002 0.00000 -0.00690 -0.00701 1.95702 A20 2.05131 -0.00008 0.00000 -0.00604 -0.00614 2.04517 A21 2.01314 -0.00001 0.00000 -0.00432 -0.00444 2.00870 A22 1.92197 0.00009 0.00000 0.00235 0.00235 1.92432 A23 1.94650 -0.00002 0.00000 -0.00033 -0.00033 1.94617 A24 1.93984 -0.00004 0.00000 -0.00285 -0.00285 1.93700 A25 1.88012 -0.00001 0.00000 0.00171 0.00171 1.88183 A26 1.87911 -0.00002 0.00000 0.00077 0.00077 1.87988 A27 1.89398 -0.00001 0.00000 -0.00152 -0.00153 1.89245 A28 1.95564 -0.00004 0.00000 0.00112 0.00112 1.95676 A29 1.91263 -0.00002 0.00000 -0.00130 -0.00130 1.91133 A30 1.90616 0.00002 0.00000 -0.00079 -0.00079 1.90537 A31 1.89476 0.00002 0.00000 -0.00225 -0.00225 1.89251 A32 1.89100 0.00003 0.00000 0.00277 0.00277 1.89377 A33 1.90291 0.00000 0.00000 0.00048 0.00048 1.90339 A34 1.92704 0.00213 0.00000 -0.00157 -0.00157 1.92547 A35 1.75444 0.00043 0.00000 -0.00799 -0.00799 1.74645 A36 1.90565 0.00045 0.00000 0.02768 0.02768 1.93332 A37 1.75831 0.00031 0.00000 0.02720 0.02720 1.78551 D1 -1.13608 0.00026 0.00000 -0.01434 -0.01434 -1.15042 D2 1.07643 0.00000 0.00000 -0.02263 -0.02263 1.05381 D3 -3.09831 -0.00033 0.00000 -0.01898 -0.01899 -3.11729 D4 0.96327 0.00026 0.00000 -0.01381 -0.01380 0.94947 D5 -3.10740 0.00001 0.00000 -0.02209 -0.02210 -3.12949 D6 -0.99896 -0.00032 0.00000 -0.01845 -0.01845 -1.01741 D7 3.05081 0.00026 0.00000 -0.01583 -0.01582 3.03498 D8 -1.01986 0.00001 0.00000 -0.02411 -0.02412 -1.04398 D9 1.08858 -0.00032 0.00000 -0.02047 -0.02047 1.06811 D10 -0.66835 0.00009 0.00000 0.02073 0.02073 -0.64762 D11 -2.78970 -0.00011 0.00000 0.02996 0.02995 -2.75975 D12 1.43562 -0.00011 0.00000 0.02953 0.02952 1.46515 D13 -2.87705 0.00012 0.00000 0.02425 0.02426 -2.85279 D14 1.28478 -0.00008 0.00000 0.03348 0.03348 1.31826 D15 -0.77308 -0.00008 0.00000 0.03305 0.03305 -0.74003 D16 1.27140 -0.00005 0.00000 0.02711 0.02711 1.29851 D17 -0.84995 -0.00025 0.00000 0.03633 0.03633 -0.81362 D18 -2.90781 -0.00025 0.00000 0.03590 0.03590 -2.87191 D19 3.12901 0.00009 0.00000 0.06257 0.06256 -3.09162 D20 -1.04977 0.00007 0.00000 0.05958 0.05957 -0.99019 D21 1.03368 0.00006 0.00000 0.05891 0.05891 1.09259 D22 -0.93908 -0.00039 0.00000 0.06056 0.06056 -0.87852 D23 1.16533 -0.00041 0.00000 0.05757 0.05757 1.22290 D24 -3.03441 -0.00041 0.00000 0.05690 0.05691 -2.97750 D25 1.12011 0.00043 0.00000 0.05697 0.05697 1.17708 D26 -3.05866 0.00042 0.00000 0.05398 0.05398 -3.00468 D27 -0.97522 0.00041 0.00000 0.05332 0.05332 -0.92190 D28 -3.02053 0.00049 0.00000 0.03146 0.03146 -2.98907 D29 1.20854 0.00084 0.00000 0.02591 0.02591 1.23445 D30 -0.92170 0.00056 0.00000 0.03484 0.03484 -0.88686 D31 -1.53596 -0.00003 0.00000 -0.11883 -0.11880 -1.65476 D32 2.34507 0.00011 0.00000 -0.09610 -0.09612 2.24894 D33 2.64876 -0.00026 0.00000 -0.11048 -0.11046 2.53830 D34 0.24659 -0.00013 0.00000 -0.08775 -0.08778 0.15882 D35 0.61326 -0.00011 0.00000 -0.11694 -0.11692 0.49633 D36 -1.78891 0.00002 0.00000 -0.09422 -0.09424 -1.88315 D37 -1.24383 0.00054 0.00000 0.05711 0.05710 -1.18672 D38 0.84766 0.00002 0.00000 0.05867 0.05868 0.90634 D39 2.89578 -0.00048 0.00000 0.05508 0.05508 2.95086 D40 1.11950 -0.00010 0.00000 -0.03893 -0.03892 1.08058 D41 -3.07734 -0.00007 0.00000 -0.03544 -0.03543 -3.11277 D42 -0.96133 -0.00012 0.00000 -0.03959 -0.03958 -1.00091 D43 -1.26237 0.00004 0.00000 -0.01448 -0.01449 -1.27686 D44 0.82398 0.00008 0.00000 -0.01099 -0.01100 0.81297 D45 2.93998 0.00003 0.00000 -0.01515 -0.01515 2.92483 D46 -0.93471 -0.00028 0.00000 -0.00836 -0.00836 -0.94307 D47 -2.06475 0.00050 0.00000 0.66428 0.66428 -1.40047 Item Value Threshold Converged? Maximum Force 0.002222 0.000450 NO RMS Force 0.000451 0.000300 NO Maximum Displacement 0.573698 0.001800 NO RMS Displacement 0.106294 0.001200 NO Predicted change in Energy=-7.163454D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.797493 -0.791639 -1.068587 2 1 0 -2.577835 -0.101645 -0.764096 3 1 0 -1.472172 -0.528740 -2.074993 4 1 0 -2.199770 -1.803651 -1.088546 5 6 0 -0.632786 -0.732282 -0.095083 6 6 0 0.101106 0.655258 -0.121027 7 1 0 0.111350 1.001931 -1.158845 8 6 0 1.514393 0.580517 0.403421 9 1 0 1.696780 -0.771674 0.411808 10 1 0 1.573883 0.836879 1.458869 11 6 0 2.596922 1.166927 -0.456263 12 1 0 2.430790 2.240237 -0.595483 13 1 0 3.578710 1.037660 -0.005021 14 1 0 2.606976 0.702135 -1.442666 15 6 0 -1.059422 -1.111963 1.313628 16 1 0 -0.243400 -1.024001 2.025914 17 1 0 -1.868920 -0.460931 1.635925 18 1 0 -1.410171 -2.143047 1.315401 19 8 0 0.305872 -1.660941 -0.652408 20 8 0 1.357566 -1.872832 0.230874 21 8 0 -0.523313 1.641224 0.704012 22 8 0 -1.794864 2.011391 0.175326 23 1 0 -1.554823 2.634235 -0.519692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085238 0.000000 3 H 1.089864 1.767301 0.000000 4 H 1.089216 1.773422 1.768579 0.000000 5 C 1.519136 2.151395 2.160102 2.142484 0.000000 6 C 2.568280 2.857126 2.773993 3.503763 1.569884 7 H 2.620825 2.933501 2.385335 3.635589 2.166292 8 C 3.875334 4.309847 4.036404 4.658887 2.565604 9 H 3.794985 4.483752 4.035524 4.301063 2.384401 10 H 4.517331 4.801996 4.861228 5.263285 3.121925 11 C 4.849929 5.336867 4.696073 5.677356 3.764101 12 H 5.224412 5.531652 5.008921 6.167513 4.297879 13 H 5.777635 6.306921 5.678890 6.529770 4.569190 14 H 4.665902 5.290443 4.307475 5.432234 3.790723 15 C 2.514419 2.764644 3.463129 2.747593 1.520080 16 H 3.470609 3.752930 4.309594 3.759667 2.176086 17 H 2.725592 2.528190 3.732682 3.055339 2.144306 18 H 2.767620 3.139279 3.755610 2.552963 2.141041 19 O 2.313662 3.280190 2.543043 2.547316 1.433212 20 O 3.579381 4.428820 3.889861 3.794772 2.317024 21 O 3.268709 3.068223 3.651293 4.229767 2.506804 22 O 3.066644 2.441409 3.408860 4.039290 2.991870 23 H 3.478044 2.931097 3.525649 4.520440 3.516231 6 7 8 9 10 6 C 0.000000 7 H 1.094236 0.000000 8 C 1.509309 2.141681 0.000000 9 H 2.205952 2.850652 1.364461 0.000000 10 H 2.167517 3.003110 1.087764 1.923248 0.000000 11 C 2.569686 2.588226 1.501600 2.306941 2.196194 12 H 2.857393 2.688974 2.142957 3.259603 2.631362 13 H 3.500488 3.654472 2.153418 2.643689 2.490506 14 H 2.833427 2.529541 2.148619 2.537645 3.082911 15 C 2.555021 3.457221 3.212085 2.919885 3.279234 16 H 2.747354 3.791166 2.880417 2.536397 2.662130 17 H 2.865967 3.724537 3.748398 3.782756 3.683552 18 H 3.489670 4.281099 4.099096 3.514299 4.219612 19 O 2.385178 2.717573 2.756707 1.964174 3.507770 20 O 2.844954 3.427628 2.464404 1.166342 2.982834 21 O 1.429237 2.069234 2.316830 3.291849 2.369601 22 O 2.349814 2.536272 3.612563 4.471348 3.791492 23 H 2.611013 2.418485 3.806572 4.800087 4.115093 11 12 13 14 15 11 C 0.000000 12 H 1.094978 0.000000 13 H 1.088226 1.764244 0.000000 14 H 1.090469 1.764800 1.767389 0.000000 15 C 4.657758 5.202262 5.279392 4.932604 0.000000 16 H 4.362201 4.967723 4.794129 4.809910 1.086729 17 H 5.193354 5.546440 5.883464 5.555546 1.087660 18 H 5.491040 6.133322 6.062124 5.642647 1.089111 19 O 3.644753 4.442714 4.291040 3.391713 2.455749 20 O 3.353848 4.330359 3.668800 3.315451 2.755560 21 O 3.362598 3.282412 4.206377 3.910092 2.870380 22 O 4.516615 4.301473 5.464062 4.869111 3.404694 23 H 4.403863 4.005757 5.400657 4.680327 4.200058 16 17 18 19 20 16 H 0.000000 17 H 1.763931 0.000000 18 H 1.765912 1.772766 0.000000 19 O 2.807277 3.377308 2.655090 0.000000 20 O 2.550642 3.791813 2.984893 1.389657 0.000000 21 O 2.988177 2.664240 3.934593 3.664930 4.013745 22 O 3.878830 2.872492 4.325172 4.310946 5.002808 23 H 4.645711 3.784891 5.119660 4.682770 5.418396 21 22 23 21 O 0.000000 22 O 1.425964 0.000000 23 H 1.883490 0.963641 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.680357 -1.007315 -1.116685 2 1 0 -2.526726 -0.374730 -0.869221 3 1 0 -1.344207 -0.762451 -2.124081 4 1 0 -1.993919 -2.050300 -1.100756 5 6 0 -0.559151 -0.803602 -0.112108 6 6 0 0.054168 0.639847 -0.181623 7 1 0 0.070512 0.939330 -1.233952 8 6 0 1.449792 0.711592 0.388552 9 1 0 1.746456 -0.617931 0.466743 10 1 0 1.450840 1.019103 1.431944 11 6 0 2.507296 1.350707 -0.464687 12 1 0 2.255108 2.398240 -0.659754 13 1 0 3.480420 1.327458 0.021857 14 1 0 2.590898 0.844886 -1.427122 15 6 0 -1.000071 -1.155487 1.299419 16 1 0 -0.219523 -0.965257 2.031223 17 1 0 -1.872761 -0.563413 1.565625 18 1 0 -1.261445 -2.212009 1.339521 19 8 0 0.473919 -1.671279 -0.595842 20 8 0 1.508833 -1.751363 0.328110 21 8 0 -0.680098 1.603807 0.576237 22 8 0 -1.959639 1.838189 -0.007896 23 1 0 -1.749826 2.447804 -0.724104 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4434137 1.2839800 0.8497825 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 621.3535918856 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 621.3376082027 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.52D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-15-ts68.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999210 0.005639 0.006756 -0.038766 Ang= 4.56 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5043 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.135360990 A.U. after 17 cycles NFock= 17 Conv=0.63D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7585, 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 0.000592206 -0.000425907 -0.000547596 2 1 -0.000192639 0.000270366 0.000394113 3 1 0.000151647 -0.000294518 -0.000356687 4 1 -0.000166518 0.000010746 -0.000093713 5 6 0.000431062 0.000445578 0.000788049 6 6 -0.002177404 -0.002175696 0.002532492 7 1 -0.000125466 0.000753210 -0.000704539 8 6 -0.000242233 0.001053042 -0.000252311 9 1 -0.000833233 -0.000868251 -0.000551377 10 1 0.000156975 -0.001167734 0.000274050 11 6 -0.000017416 -0.001044906 -0.000050443 12 1 -0.000099089 0.000048540 0.000189891 13 1 0.000098209 -0.000041207 0.000061291 14 1 0.000005244 0.000104308 -0.000225107 15 6 -0.000192507 -0.000070616 -0.000303931 16 1 0.000125062 -0.000212521 0.000077152 17 1 -0.000103176 0.000107702 0.000040861 18 1 0.000001699 -0.000111854 0.000011917 19 8 0.000412191 -0.000437437 0.000999216 20 8 -0.000439033 0.003853043 -0.000502114 21 8 0.000748297 0.001942421 -0.002251587 22 8 0.001795392 -0.003670961 -0.000548066 23 1 0.000070728 0.001932650 0.001018438 ------------------------------------------------------------------- Cartesian Forces: Max 0.003853043 RMS 0.001029130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005441683 RMS 0.001110198 Search for a saddle point. Step number 3 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.21637 0.00014 0.00179 0.00237 0.00256 Eigenvalues --- 0.00595 0.00745 0.01154 0.02344 0.03030 Eigenvalues --- 0.03759 0.04307 0.04409 0.04454 0.04551 Eigenvalues --- 0.04673 0.05567 0.05654 0.06062 0.07003 Eigenvalues --- 0.07433 0.07889 0.09889 0.11304 0.11841 Eigenvalues --- 0.12175 0.12466 0.13258 0.14007 0.14165 Eigenvalues --- 0.14658 0.14725 0.15372 0.16054 0.17110 Eigenvalues --- 0.17835 0.18669 0.21611 0.22575 0.23310 Eigenvalues --- 0.25189 0.25948 0.27644 0.28203 0.29454 Eigenvalues --- 0.30021 0.31278 0.31669 0.32770 0.32975 Eigenvalues --- 0.33120 0.33265 0.33438 0.33512 0.33678 Eigenvalues --- 0.33705 0.34203 0.34370 0.40032 0.46519 Eigenvalues --- 0.48838 0.61333 1.10017 Eigenvectors required to have negative eigenvalues: R13 R20 A34 A14 A11 1 0.92310 -0.16340 -0.11137 -0.10576 -0.09039 D29 A18 D46 D34 D35 1 -0.08262 0.07534 0.06201 0.06030 -0.05646 RFO step: Lambda0=1.176923764D-05 Lambda=-1.99102675D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03335590 RMS(Int)= 0.02516719 Iteration 2 RMS(Cart)= 0.03211400 RMS(Int)= 0.00647795 Iteration 3 RMS(Cart)= 0.00961613 RMS(Int)= 0.00029007 Iteration 4 RMS(Cart)= 0.00031378 RMS(Int)= 0.00001385 Iteration 5 RMS(Cart)= 0.00000027 RMS(Int)= 0.00001385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05080 0.00042 0.00000 0.00109 0.00109 2.05190 R2 2.05954 0.00030 0.00000 0.00032 0.00032 2.05987 R3 2.05832 0.00005 0.00000 0.00026 0.00026 2.05858 R4 2.87075 0.00011 0.00000 0.00111 0.00111 2.87186 R5 2.96665 -0.00190 0.00000 0.00050 0.00050 2.96715 R6 2.87254 -0.00004 0.00000 -0.00065 -0.00065 2.87189 R7 2.70838 -0.00219 0.00000 -0.00101 -0.00101 2.70737 R8 2.06781 0.00091 0.00000 0.00076 0.00076 2.06857 R9 2.85218 -0.00005 0.00000 0.00004 0.00004 2.85223 R10 2.70087 -0.00203 0.00000 -0.00929 -0.00929 2.69157 R11 2.05558 0.00000 0.00000 0.00012 0.00012 2.05570 R12 2.83761 -0.00036 0.00000 -0.00135 -0.00135 2.83626 R13 2.20407 -0.00115 0.00000 -0.00480 -0.00480 2.19927 R14 2.06921 0.00004 0.00000 0.00033 0.00033 2.06954 R15 2.05645 0.00012 0.00000 0.00050 0.00050 2.05695 R16 2.06069 0.00016 0.00000 0.00013 0.00013 2.06082 R17 2.05362 0.00013 0.00000 0.00068 0.00068 2.05430 R18 2.05538 0.00015 0.00000 0.00052 0.00052 2.05590 R19 2.05812 0.00011 0.00000 0.00038 0.00038 2.05850 R20 2.62607 -0.00209 0.00000 -0.00601 -0.00601 2.62006 R21 2.69468 -0.00229 0.00000 0.00240 0.00240 2.69709 R22 1.82102 0.00053 0.00000 -0.00167 -0.00167 1.81935 A1 1.89690 0.00027 0.00000 0.00169 0.00169 1.89859 A2 1.90743 0.00001 0.00000 -0.00124 -0.00124 1.90619 A3 1.92479 -0.00042 0.00000 -0.00034 -0.00034 1.92445 A4 1.89383 -0.00020 0.00000 -0.00049 -0.00048 1.89335 A5 1.93208 0.00008 0.00000 -0.00091 -0.00091 1.93117 A6 1.90838 0.00027 0.00000 0.00127 0.00127 1.90965 A7 1.96314 0.00144 0.00000 -0.00163 -0.00163 1.96151 A8 1.94866 -0.00077 0.00000 0.00172 0.00172 1.95038 A9 1.80043 0.00065 0.00000 -0.00470 -0.00470 1.79572 A10 1.94689 0.00013 0.00000 0.00330 0.00330 1.95019 A11 1.83392 -0.00214 0.00000 0.00256 0.00255 1.83648 A12 1.96313 0.00069 0.00000 -0.00192 -0.00192 1.96121 A13 1.87556 0.00089 0.00000 0.00305 0.00304 1.87860 A14 1.96951 -0.00328 0.00000 0.00243 0.00243 1.97194 A15 1.97790 0.00155 0.00000 0.00066 0.00066 1.97856 A16 1.91398 0.00074 0.00000 0.00195 0.00193 1.91591 A17 1.91031 -0.00091 0.00000 -0.00579 -0.00579 1.90452 A18 1.81592 0.00100 0.00000 -0.00267 -0.00267 1.81325 A19 1.95702 0.00011 0.00000 0.00553 0.00545 1.96247 A20 2.04517 0.00037 0.00000 0.00411 0.00404 2.04921 A21 2.00870 0.00010 0.00000 0.00545 0.00537 2.01406 A22 1.92432 -0.00034 0.00000 -0.00053 -0.00053 1.92379 A23 1.94617 -0.00002 0.00000 -0.00048 -0.00048 1.94569 A24 1.93700 0.00027 0.00000 0.00137 0.00137 1.93837 A25 1.88183 0.00007 0.00000 -0.00055 -0.00055 1.88128 A26 1.87988 0.00002 0.00000 -0.00072 -0.00072 1.87916 A27 1.89245 0.00000 0.00000 0.00086 0.00086 1.89331 A28 1.95676 0.00006 0.00000 -0.00092 -0.00092 1.95583 A29 1.91133 0.00001 0.00000 0.00139 0.00139 1.91273 A30 1.90537 -0.00003 0.00000 -0.00091 -0.00091 1.90446 A31 1.89251 0.00004 0.00000 0.00111 0.00111 1.89362 A32 1.89377 -0.00009 0.00000 -0.00109 -0.00109 1.89268 A33 1.90339 0.00002 0.00000 0.00043 0.00043 1.90383 A34 1.92547 -0.00544 0.00000 -0.00061 -0.00061 1.92486 A35 1.74645 -0.00145 0.00000 0.00093 0.00093 1.74738 A36 1.93332 -0.00190 0.00000 -0.01987 -0.01987 1.91345 A37 1.78551 -0.00009 0.00000 -0.01758 -0.01758 1.76793 D1 -1.15042 -0.00074 0.00000 0.01148 0.01148 -1.13894 D2 1.05381 -0.00004 0.00000 0.01601 0.01601 1.06981 D3 -3.11729 0.00078 0.00000 0.01177 0.01176 -3.10553 D4 0.94947 -0.00063 0.00000 0.01278 0.01278 0.96225 D5 -3.12949 0.00008 0.00000 0.01731 0.01731 -3.11219 D6 -1.01741 0.00090 0.00000 0.01307 0.01306 -1.00435 D7 3.03498 -0.00066 0.00000 0.01242 0.01242 3.04740 D8 -1.04398 0.00004 0.00000 0.01695 0.01695 -1.02703 D9 1.06811 0.00086 0.00000 0.01271 0.01270 1.08081 D10 -0.64762 -0.00006 0.00000 0.02640 0.02640 -0.62122 D11 -2.75975 0.00045 0.00000 0.02038 0.02038 -2.73937 D12 1.46515 0.00039 0.00000 0.02165 0.02165 1.48679 D13 -2.85279 -0.00028 0.00000 0.02272 0.02273 -2.83007 D14 1.31826 0.00023 0.00000 0.01670 0.01670 1.33496 D15 -0.74003 0.00017 0.00000 0.01797 0.01797 -0.72206 D16 1.29851 0.00017 0.00000 0.02156 0.02155 1.32007 D17 -0.81362 0.00068 0.00000 0.01553 0.01553 -0.79809 D18 -2.87191 0.00062 0.00000 0.01680 0.01680 -2.85511 D19 -3.09162 -0.00032 0.00000 -0.00802 -0.00802 -3.09964 D20 -0.99019 -0.00023 0.00000 -0.00627 -0.00627 -0.99647 D21 1.09259 -0.00022 0.00000 -0.00546 -0.00546 1.08713 D22 -0.87852 0.00109 0.00000 -0.00621 -0.00621 -0.88473 D23 1.22290 0.00118 0.00000 -0.00447 -0.00446 1.21844 D24 -2.97750 0.00119 0.00000 -0.00365 -0.00365 -2.98115 D25 1.17708 -0.00108 0.00000 -0.00201 -0.00201 1.17507 D26 -3.00468 -0.00099 0.00000 -0.00026 -0.00026 -3.00494 D27 -0.92190 -0.00098 0.00000 0.00055 0.00055 -0.92135 D28 -2.98907 -0.00166 0.00000 -0.01923 -0.01923 -3.00831 D29 1.23445 -0.00266 0.00000 -0.01644 -0.01644 1.21801 D30 -0.88686 -0.00182 0.00000 -0.02105 -0.02105 -0.90790 D31 -1.65476 0.00011 0.00000 0.02116 0.02117 -1.63359 D32 2.24894 -0.00059 0.00000 0.00138 0.00137 2.25032 D33 2.53830 0.00062 0.00000 0.01437 0.01437 2.55267 D34 0.15882 -0.00009 0.00000 -0.00541 -0.00542 0.15339 D35 0.49633 0.00079 0.00000 0.02158 0.02159 0.51793 D36 -1.88315 0.00009 0.00000 0.00181 0.00180 -1.88135 D37 -1.18672 -0.00126 0.00000 0.00504 0.00504 -1.18168 D38 0.90634 0.00026 0.00000 0.00529 0.00528 0.91162 D39 2.95086 0.00122 0.00000 0.00346 0.00347 2.95433 D40 1.08058 0.00049 0.00000 0.02125 0.02126 1.10183 D41 -3.11277 0.00035 0.00000 0.01990 0.01991 -3.09287 D42 -1.00091 0.00052 0.00000 0.02161 0.02162 -0.97929 D43 -1.27686 -0.00024 0.00000 0.00088 0.00087 -1.27599 D44 0.81297 -0.00038 0.00000 -0.00047 -0.00048 0.81249 D45 2.92483 -0.00022 0.00000 0.00124 0.00123 2.92606 D46 -0.94307 0.00009 0.00000 -0.00834 -0.00834 -0.95141 D47 -1.40047 -0.00377 0.00000 -0.45217 -0.45217 -1.85264 Item Value Threshold Converged? Maximum Force 0.005442 0.000450 NO RMS Force 0.001110 0.000300 NO Maximum Displacement 0.499145 0.001800 NO RMS Displacement 0.070672 0.001200 NO Predicted change in Energy=-1.203488D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.775665 -0.826344 -1.089381 2 1 0 -2.557258 -0.122011 -0.821004 3 1 0 -1.427681 -0.597391 -2.096684 4 1 0 -2.186036 -1.835440 -1.086839 5 6 0 -0.629395 -0.744657 -0.094923 6 6 0 0.102508 0.643783 -0.138759 7 1 0 0.108928 0.982576 -1.179631 8 6 0 1.516041 0.581718 0.386747 9 1 0 1.701368 -0.756441 0.411577 10 1 0 1.577495 0.831747 1.443666 11 6 0 2.599825 1.159998 -0.475610 12 1 0 2.443032 2.235454 -0.610425 13 1 0 3.582227 1.020677 -0.028077 14 1 0 2.601816 0.699335 -1.464076 15 6 0 -1.078748 -1.099850 1.312742 16 1 0 -0.272530 -1.002584 2.035458 17 1 0 -1.892287 -0.442741 1.612686 18 1 0 -1.430486 -2.130732 1.325506 19 8 0 0.315969 -1.684947 -0.619051 20 8 0 1.363240 -1.861293 0.272262 21 8 0 -0.520124 1.636314 0.671113 22 8 0 -1.792582 1.975326 0.120726 23 1 0 -1.610279 2.842552 -0.255556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085817 0.000000 3 H 1.090034 1.768980 0.000000 4 H 1.089351 1.773221 1.768518 0.000000 5 C 1.519722 2.152101 2.160092 2.144024 0.000000 6 C 2.567584 2.850659 2.777672 3.504688 1.570150 7 H 2.613815 2.908139 2.387142 3.635476 2.169112 8 C 3.872586 4.306468 4.027807 4.660417 2.567912 9 H 3.787813 4.478577 4.013430 4.303650 2.385191 10 H 4.517663 4.809840 4.858765 5.261322 3.118119 11 C 4.844294 5.325255 4.683705 5.678971 3.768354 12 H 5.234635 5.532167 5.021592 6.182832 4.311219 13 H 5.765836 6.295058 5.656541 6.523132 4.567126 14 H 4.650853 5.263477 4.280016 5.430554 3.794788 15 C 2.516087 2.773992 3.463872 2.743205 1.519737 16 H 3.472044 3.762282 4.309658 3.755515 2.175408 17 H 2.731651 2.543207 3.741551 3.051776 2.145222 18 H 2.766271 3.148346 3.750004 2.545086 2.140226 19 O 2.309403 3.277039 2.531105 2.549805 1.432678 20 O 3.574621 4.426131 3.872802 3.800682 2.313502 21 O 3.277256 3.077017 3.670667 4.233053 2.503553 22 O 3.051884 2.422892 3.415982 4.016834 2.966111 23 H 3.766087 3.163088 3.905931 4.786035 3.722365 6 7 8 9 10 6 C 0.000000 7 H 1.094640 0.000000 8 C 1.509333 2.143407 0.000000 9 H 2.195416 2.844642 1.351159 0.000000 10 H 2.171402 3.010170 1.087827 1.898128 0.000000 11 C 2.572262 2.594550 1.500885 2.295008 2.199211 12 H 2.869483 2.709564 2.142080 3.247459 2.634167 13 H 3.501820 3.659417 2.152647 2.624705 2.494128 14 H 2.829503 2.524999 2.149020 2.539324 3.085730 15 C 2.557827 3.458178 3.227703 2.942631 3.286919 16 H 2.752889 3.797784 2.902972 2.567849 2.671625 17 H 2.868328 3.719332 3.764193 3.802030 3.700308 18 H 3.491716 4.282312 4.113475 3.540120 4.223528 19 O 2.387306 2.733641 2.754918 1.960523 3.489985 20 O 2.834393 3.430580 2.450460 1.163803 2.944581 21 O 1.424319 2.061149 2.310629 3.275312 2.375747 22 O 2.330602 2.508430 3.599986 4.444641 3.796757 23 H 2.789600 2.696127 3.911241 4.936074 4.134319 11 12 13 14 15 11 C 0.000000 12 H 1.095155 0.000000 13 H 1.088490 1.764250 0.000000 14 H 1.090540 1.764538 1.768208 0.000000 15 C 4.673009 5.217831 5.293310 4.949176 0.000000 16 H 4.385504 4.985966 4.817771 4.837885 1.087091 17 H 5.206614 5.559671 5.899492 5.564869 1.087935 18 H 5.506026 6.149434 6.073785 5.661316 1.089312 19 O 3.651066 4.460270 4.282301 3.409394 2.453446 20 O 3.349127 4.327634 3.649639 3.332530 2.761467 21 O 3.357966 3.283535 4.206800 3.896598 2.865370 22 O 4.507063 4.306120 5.460959 4.842570 3.374488 23 H 4.539205 4.113858 5.507549 4.878078 4.276051 16 17 18 19 20 16 H 0.000000 17 H 1.765155 0.000000 18 H 1.765676 1.773428 0.000000 19 O 2.803277 3.376406 2.651439 0.000000 20 O 2.553817 3.795719 2.997803 1.386475 0.000000 21 O 2.981027 2.663056 3.930347 3.659829 3.992418 22 O 3.852883 2.843051 4.294453 4.288456 4.970093 23 H 4.671550 3.789856 5.221650 4.933640 5.589862 21 22 23 21 O 0.000000 22 O 1.427236 0.000000 23 H 1.871406 0.962758 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.681359 -0.987341 -1.136715 2 1 0 -2.515442 -0.327896 -0.916632 3 1 0 -1.318043 -0.770402 -2.141261 4 1 0 -2.024508 -2.020871 -1.109326 5 6 0 -0.574349 -0.795321 -0.113381 6 6 0 0.065872 0.636507 -0.186561 7 1 0 0.082359 0.939049 -1.238432 8 6 0 1.463432 0.686906 0.381215 9 1 0 1.735311 -0.634276 0.459916 10 1 0 1.475501 0.976603 1.429689 11 6 0 2.533182 1.306225 -0.470097 12 1 0 2.310415 2.363570 -0.648309 13 1 0 3.508240 1.248162 0.010216 14 1 0 2.596087 0.813066 -1.440724 15 6 0 -1.042914 -1.131162 1.292770 16 1 0 -0.267644 -0.955608 2.034325 17 1 0 -1.906739 -0.519855 1.545183 18 1 0 -1.326471 -2.182157 1.332844 19 8 0 0.446497 -1.687916 -0.575674 20 8 0 1.474903 -1.763344 0.351150 21 8 0 -0.645395 1.612523 0.568538 22 8 0 -1.919653 1.846845 -0.030096 23 1 0 -1.783058 2.710869 -0.432222 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4419242 1.2892185 0.8513612 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 621.7157700216 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 621.6999614632 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.53D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-15-ts68.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 0.000591 0.002021 0.008752 Ang= 1.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.136439868 A.U. after 16 cycles NFock= 16 Conv=0.43D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7583 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7583, 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 0.000035509 0.000010933 -0.000014957 2 1 0.000067663 0.000104543 -0.000088046 3 1 -0.000013231 -0.000009377 0.000050364 4 1 -0.000018777 -0.000003806 0.000073702 5 6 0.000013820 0.000135633 -0.000028359 6 6 0.000315068 -0.000486736 -0.000634610 7 1 -0.000103028 -0.000156311 0.000174165 8 6 -0.000005836 0.000204808 -0.000044413 9 1 -0.000046567 -0.000404906 0.000014398 10 1 0.000017223 -0.000098022 0.000027244 11 6 -0.000022773 -0.000049009 0.000027269 12 1 0.000030547 -0.000004327 0.000017719 13 1 0.000003780 -0.000021792 -0.000018560 14 1 -0.000034294 0.000022544 -0.000016076 15 6 -0.000000537 -0.000089604 0.000014974 16 1 -0.000025150 -0.000068635 0.000004299 17 1 0.000028952 0.000009696 0.000058118 18 1 -0.000063048 0.000033385 0.000002778 19 8 -0.000122060 0.000004174 -0.000036010 20 8 0.000322061 0.000354049 0.000122428 21 8 -0.000980057 0.000722657 0.000021434 22 8 0.000632158 -0.000053891 -0.000141927 23 1 -0.000031424 -0.000156005 0.000414066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000980057 RMS 0.000224310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000688604 RMS 0.000143182 Search for a saddle point. Step number 4 out of a maximum of 116 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 --- -0.21599 0.00053 0.00182 0.00243 0.00257 Eigenvalues --- 0.00620 0.00808 0.01153 0.02342 0.03030 Eigenvalues --- 0.03760 0.04308 0.04409 0.04455 0.04552 Eigenvalues --- 0.04674 0.05567 0.05654 0.06062 0.07003 Eigenvalues --- 0.07434 0.07889 0.09893 0.11309 0.11841 Eigenvalues --- 0.12177 0.12466 0.13258 0.14007 0.14166 Eigenvalues --- 0.14658 0.14726 0.15372 0.16056 0.17114 Eigenvalues --- 0.17836 0.18672 0.21642 0.22583 0.23320 Eigenvalues --- 0.25195 0.25953 0.27647 0.28211 0.29479 Eigenvalues --- 0.30026 0.31289 0.31669 0.32769 0.32975 Eigenvalues --- 0.33120 0.33265 0.33438 0.33512 0.33679 Eigenvalues --- 0.33705 0.34203 0.34370 0.40054 0.46528 Eigenvalues --- 0.48841 0.61339 1.10044 Eigenvectors required to have negative eigenvalues: R13 R20 A34 A14 A11 1 0.92323 -0.16278 -0.11126 -0.10565 -0.09040 D29 A18 D46 D34 D35 1 -0.08254 0.07561 0.06235 0.06171 -0.05561 RFO step: Lambda0=1.256065203D-06 Lambda=-7.61270103D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02194377 RMS(Int)= 0.00071337 Iteration 2 RMS(Cart)= 0.00073414 RMS(Int)= 0.00000142 Iteration 3 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000105 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05190 0.00000 0.00000 0.00011 0.00011 2.05201 R2 2.05987 -0.00005 0.00000 -0.00026 -0.00026 2.05961 R3 2.05858 0.00001 0.00000 -0.00006 -0.00006 2.05852 R4 2.87186 -0.00008 0.00000 -0.00055 -0.00055 2.87131 R5 2.96715 -0.00014 0.00000 -0.00207 -0.00207 2.96508 R6 2.87189 0.00012 0.00000 0.00025 0.00025 2.87214 R7 2.70737 0.00009 0.00000 0.00073 0.00073 2.70810 R8 2.06857 -0.00021 0.00000 -0.00175 -0.00175 2.06682 R9 2.85223 -0.00002 0.00000 -0.00084 -0.00084 2.85138 R10 2.69157 0.00069 0.00000 0.00391 0.00391 2.69548 R11 2.05570 0.00000 0.00000 0.00021 0.00021 2.05590 R12 2.83626 -0.00004 0.00000 -0.00005 -0.00005 2.83621 R13 2.19927 -0.00039 0.00000 0.00348 0.00348 2.20274 R14 2.06954 -0.00001 0.00000 -0.00008 -0.00008 2.06947 R15 2.05695 0.00000 0.00000 0.00005 0.00005 2.05700 R16 2.06082 0.00001 0.00000 -0.00012 -0.00012 2.06071 R17 2.05430 -0.00002 0.00000 -0.00003 -0.00003 2.05428 R18 2.05590 0.00000 0.00000 0.00002 0.00002 2.05592 R19 2.05850 -0.00001 0.00000 -0.00008 -0.00008 2.05842 R20 2.62006 0.00030 0.00000 0.00053 0.00053 2.62059 R21 2.69709 -0.00069 0.00000 -0.00133 -0.00133 2.69576 R22 1.81935 -0.00031 0.00000 -0.00125 -0.00125 1.81810 A1 1.89859 -0.00004 0.00000 -0.00145 -0.00145 1.89714 A2 1.90619 0.00004 0.00000 0.00020 0.00020 1.90638 A3 1.92445 0.00001 0.00000 0.00011 0.00011 1.92456 A4 1.89335 0.00004 0.00000 0.00108 0.00108 1.89443 A5 1.93117 -0.00001 0.00000 -0.00094 -0.00094 1.93023 A6 1.90965 -0.00004 0.00000 0.00101 0.00101 1.91066 A7 1.96151 -0.00020 0.00000 -0.00233 -0.00233 1.95918 A8 1.95038 0.00004 0.00000 -0.00032 -0.00032 1.95006 A9 1.79572 0.00006 0.00000 0.00133 0.00133 1.79706 A10 1.95019 0.00012 0.00000 0.00194 0.00194 1.95213 A11 1.83648 0.00006 0.00000 -0.00054 -0.00054 1.83594 A12 1.96121 -0.00009 0.00000 -0.00020 -0.00020 1.96101 A13 1.87860 -0.00001 0.00000 0.00036 0.00036 1.87896 A14 1.97194 0.00003 0.00000 -0.00083 -0.00083 1.97110 A15 1.97856 -0.00020 0.00000 -0.00329 -0.00329 1.97527 A16 1.91591 0.00000 0.00000 0.00245 0.00245 1.91836 A17 1.90452 0.00005 0.00000 -0.00169 -0.00169 1.90283 A18 1.81325 0.00014 0.00000 0.00312 0.00312 1.81636 A19 1.96247 0.00006 0.00000 0.00031 0.00031 1.96278 A20 2.04921 -0.00002 0.00000 0.00001 0.00001 2.04922 A21 2.01406 0.00001 0.00000 -0.00070 -0.00070 2.01336 A22 1.92379 0.00002 0.00000 0.00004 0.00004 1.92383 A23 1.94569 0.00001 0.00000 0.00024 0.00024 1.94592 A24 1.93837 -0.00002 0.00000 -0.00003 -0.00003 1.93834 A25 1.88128 -0.00001 0.00000 -0.00039 -0.00039 1.88090 A26 1.87916 -0.00001 0.00000 0.00007 0.00007 1.87923 A27 1.89331 0.00001 0.00000 0.00006 0.00006 1.89337 A28 1.95583 0.00004 0.00000 -0.00013 -0.00013 1.95570 A29 1.91273 0.00005 0.00000 0.00039 0.00039 1.91312 A30 1.90446 0.00001 0.00000 0.00044 0.00044 1.90491 A31 1.89362 -0.00004 0.00000 0.00019 0.00019 1.89381 A32 1.89268 -0.00003 0.00000 -0.00034 -0.00034 1.89234 A33 1.90383 -0.00004 0.00000 -0.00058 -0.00058 1.90325 A34 1.92486 0.00029 0.00000 0.00059 0.00059 1.92545 A35 1.74738 0.00021 0.00000 0.00154 0.00154 1.74892 A36 1.91345 0.00009 0.00000 -0.00232 -0.00232 1.91113 A37 1.76793 -0.00020 0.00000 -0.00412 -0.00412 1.76382 D1 -1.13894 0.00007 0.00000 0.01984 0.01984 -1.11910 D2 1.06981 0.00011 0.00000 0.02032 0.02032 1.09014 D3 -3.10553 0.00005 0.00000 0.02072 0.02073 -3.08481 D4 0.96225 0.00001 0.00000 0.01749 0.01749 0.97974 D5 -3.11219 0.00005 0.00000 0.01797 0.01797 -3.09421 D6 -1.00435 0.00000 0.00000 0.01837 0.01837 -0.98597 D7 3.04740 0.00003 0.00000 0.01889 0.01889 3.06630 D8 -1.02703 0.00007 0.00000 0.01937 0.01937 -1.00765 D9 1.08081 0.00002 0.00000 0.01977 0.01977 1.10059 D10 -0.62122 0.00004 0.00000 -0.00904 -0.00904 -0.63025 D11 -2.73937 0.00003 0.00000 -0.01184 -0.01184 -2.75121 D12 1.48679 -0.00003 0.00000 -0.01297 -0.01297 1.47382 D13 -2.83007 0.00004 0.00000 -0.00831 -0.00831 -2.83837 D14 1.33496 0.00003 0.00000 -0.01111 -0.01111 1.32385 D15 -0.72206 -0.00003 0.00000 -0.01224 -0.01224 -0.73430 D16 1.32007 0.00005 0.00000 -0.00882 -0.00882 1.31124 D17 -0.79809 0.00004 0.00000 -0.01163 -0.01163 -0.80972 D18 -2.85511 -0.00002 0.00000 -0.01275 -0.01275 -2.86787 D19 -3.09964 0.00002 0.00000 -0.01772 -0.01772 -3.11736 D20 -0.99647 0.00003 0.00000 -0.01731 -0.01731 -1.01377 D21 1.08713 0.00002 0.00000 -0.01752 -0.01752 1.06962 D22 -0.88473 -0.00012 0.00000 -0.01956 -0.01956 -0.90429 D23 1.21844 -0.00011 0.00000 -0.01914 -0.01914 1.19930 D24 -2.98115 -0.00012 0.00000 -0.01935 -0.01935 -3.00050 D25 1.17507 -0.00002 0.00000 -0.01906 -0.01906 1.15601 D26 -3.00494 -0.00001 0.00000 -0.01865 -0.01865 -3.02359 D27 -0.92135 -0.00002 0.00000 -0.01886 -0.01885 -0.94020 D28 -3.00831 -0.00005 0.00000 -0.00474 -0.00474 -3.01305 D29 1.21801 0.00012 0.00000 -0.00250 -0.00250 1.21551 D30 -0.90790 -0.00001 0.00000 -0.00441 -0.00441 -0.91231 D31 -1.63359 0.00010 0.00000 0.02054 0.02054 -1.61305 D32 2.25032 0.00005 0.00000 0.02129 0.02129 2.27161 D33 2.55267 0.00010 0.00000 0.01892 0.01892 2.57159 D34 0.15339 0.00004 0.00000 0.01967 0.01967 0.17306 D35 0.51793 -0.00004 0.00000 0.01811 0.01811 0.53603 D36 -1.88135 -0.00009 0.00000 0.01886 0.01885 -1.86250 D37 -1.18168 -0.00003 0.00000 -0.03009 -0.03010 -1.21178 D38 0.91162 -0.00014 0.00000 -0.03295 -0.03294 0.87868 D39 2.95433 -0.00005 0.00000 -0.02928 -0.02928 2.92505 D40 1.10183 0.00006 0.00000 0.01072 0.01072 1.11255 D41 -3.09287 0.00007 0.00000 0.01041 0.01041 -3.08245 D42 -0.97929 0.00007 0.00000 0.01063 0.01063 -0.96867 D43 -1.27599 -0.00001 0.00000 0.01106 0.01106 -1.26494 D44 0.81249 -0.00001 0.00000 0.01075 0.01075 0.82324 D45 2.92606 0.00000 0.00000 0.01097 0.01097 2.93703 D46 -0.95141 0.00000 0.00000 0.00533 0.00533 -0.94608 D47 -1.85264 -0.00053 0.00000 -0.08064 -0.08064 -1.93329 Item Value Threshold Converged? Maximum Force 0.000689 0.000450 NO RMS Force 0.000143 0.000300 YES Maximum Displacement 0.103168 0.001800 NO RMS Displacement 0.021694 0.001200 NO Predicted change in Energy=-3.819936D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.780978 -0.834431 -1.082735 2 1 0 -2.551124 -0.114172 -0.823447 3 1 0 -1.433566 -0.625514 -2.094435 4 1 0 -2.206155 -1.837147 -1.062604 5 6 0 -0.629581 -0.752551 -0.094682 6 6 0 0.101655 0.634669 -0.148020 7 1 0 0.110193 0.965299 -1.190527 8 6 0 1.512326 0.576628 0.384312 9 1 0 1.704037 -0.757793 0.400234 10 1 0 1.566787 0.816106 1.444166 11 6 0 2.596647 1.171873 -0.465688 12 1 0 2.439140 2.249500 -0.580522 13 1 0 3.578726 1.025389 -0.019664 14 1 0 2.600272 0.729775 -1.462523 15 6 0 -1.072480 -1.104622 1.315952 16 1 0 -0.258053 -1.024284 2.031487 17 1 0 -1.871683 -0.434592 1.625727 18 1 0 -1.442375 -2.129081 1.328993 19 8 0 0.313366 -1.694594 -0.621066 20 8 0 1.368035 -1.865488 0.262992 21 8 0 -0.529790 1.633163 0.651268 22 8 0 -1.780694 1.990724 0.066131 23 1 0 -1.595325 2.886191 -0.232883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085877 0.000000 3 H 1.089898 1.767998 0.000000 4 H 1.089321 1.773370 1.769074 0.000000 5 C 1.519430 2.151965 2.159060 2.144483 0.000000 6 C 2.564421 2.837993 2.780916 3.503188 1.569054 7 H 2.612886 2.895275 2.393936 3.638068 2.167753 8 C 3.871584 4.295057 4.033313 4.663365 2.565915 9 H 3.788192 4.474153 4.010664 4.312135 2.385528 10 H 4.507442 4.792148 4.858198 5.249642 3.106891 11 C 4.854853 5.318031 4.703832 5.698896 3.774865 12 H 5.250928 5.527087 5.055244 6.205792 4.320347 13 H 5.771956 6.286472 5.670381 6.538095 4.569086 14 H 4.667583 5.259045 4.302089 5.463586 3.807918 15 C 2.515686 2.782877 3.462754 2.734838 1.519869 16 H 3.471847 3.773211 4.308605 3.745563 2.175423 17 H 2.739318 2.561788 3.750733 3.050598 2.145628 18 H 2.758116 3.149949 3.739071 2.527513 2.140635 19 O 2.310692 3.277804 2.522998 2.561887 1.433065 20 O 3.576359 4.428009 3.865742 3.812196 2.314526 21 O 3.265158 3.051845 3.668422 4.217891 2.501606 22 O 3.049818 2.411535 3.410754 4.013434 2.979342 23 H 3.820961 3.203826 3.977891 4.834405 3.767255 6 7 8 9 10 6 C 0.000000 7 H 1.093714 0.000000 8 C 1.508886 2.144099 0.000000 9 H 2.192523 2.835473 1.348216 0.000000 10 H 2.171310 3.014222 1.087937 1.893618 0.000000 11 C 2.571864 2.598175 1.500856 2.295689 2.198801 12 H 2.873773 2.728602 2.142053 3.247471 2.629635 13 H 3.501308 3.661318 2.152810 2.621166 2.496898 14 H 2.824898 2.515939 2.148926 2.546755 3.086161 15 C 2.558699 3.459151 3.221145 2.944126 3.266706 16 H 2.762565 3.804657 2.900060 2.565502 2.657447 17 H 2.860692 3.717366 3.743687 3.793687 3.663371 18 H 3.493410 4.281780 4.116254 3.555691 4.212179 19 O 2.386223 2.727745 2.758032 1.963318 3.484231 20 O 2.832566 3.421730 2.449381 1.165642 2.936941 21 O 1.426386 2.061026 2.314686 3.281718 2.385772 22 O 2.329804 2.491213 3.597900 4.450766 3.805829 23 H 2.820691 2.741478 3.920779 4.956334 4.134816 11 12 13 14 15 11 C 0.000000 12 H 1.095114 0.000000 13 H 1.088519 1.763991 0.000000 14 H 1.090479 1.764499 1.768220 0.000000 15 C 4.671099 5.213274 5.287205 4.957222 0.000000 16 H 4.382728 4.981476 4.809288 4.843021 1.087077 17 H 5.188518 5.536703 5.877569 5.558005 1.087945 18 H 5.516419 6.155029 6.081202 5.684067 1.089270 19 O 3.667989 4.480673 4.292152 3.437376 2.453707 20 O 3.356490 4.334964 3.650236 3.351299 2.764734 21 O 3.351864 3.272877 4.207071 3.883493 2.869109 22 O 4.484915 4.276929 5.446339 4.808289 3.412445 23 H 4.534944 4.099163 5.502622 4.874955 4.312638 16 17 18 19 20 16 H 0.000000 17 H 1.765270 0.000000 18 H 1.765416 1.773033 0.000000 19 O 2.794973 3.377887 2.659726 0.000000 20 O 2.545458 3.794770 3.017324 1.386755 0.000000 21 O 3.006804 2.650634 3.930217 3.661108 3.999132 22 O 3.907855 2.884922 4.322276 4.294054 4.982330 23 H 4.712482 3.815548 5.255074 4.977689 5.621908 21 22 23 21 O 0.000000 22 O 1.426533 0.000000 23 H 1.867396 0.962098 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.695284 -0.983388 -1.119129 2 1 0 -2.516760 -0.308954 -0.896770 3 1 0 -1.338277 -0.778384 -2.128286 4 1 0 -2.054451 -2.011081 -1.080824 5 6 0 -0.575526 -0.800173 -0.108564 6 6 0 0.064649 0.630363 -0.183878 7 1 0 0.076388 0.933644 -1.234636 8 6 0 1.463032 0.679257 0.380809 9 1 0 1.741018 -0.638765 0.437620 10 1 0 1.476509 0.949254 1.434624 11 6 0 2.526098 1.322380 -0.461126 12 1 0 2.301352 2.383938 -0.608975 13 1 0 3.504753 1.252567 0.010291 14 1 0 2.582296 0.855736 -1.445112 15 6 0 -1.027936 -1.143901 1.301110 16 1 0 -0.237748 -0.991508 2.031941 17 1 0 -1.876320 -0.520172 1.574664 18 1 0 -1.330366 -2.189823 1.334145 19 8 0 0.439168 -1.691386 -0.587950 20 8 0 1.481408 -1.769385 0.323500 21 8 0 -0.649475 1.605503 0.573556 22 8 0 -1.906775 1.864533 -0.048613 23 1 0 -1.773199 2.762199 -0.367966 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4375146 1.2909208 0.8492178 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 621.4698505038 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 621.4540791716 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.54D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-15-ts68.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002146 -0.002092 0.000270 Ang= -0.34 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7583 S= 0.5041 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.136478966 A.U. after 13 cycles NFock= 13 Conv=0.70D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7583 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7583, 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 -0.000013236 -0.000045563 -0.000006674 2 1 -0.000004229 0.000015360 0.000020448 3 1 0.000005345 -0.000000507 -0.000013969 4 1 -0.000001180 -0.000005051 -0.000011168 5 6 -0.000017081 -0.000004030 0.000038668 6 6 -0.000198969 0.000129659 0.000198040 7 1 0.000013244 0.000023958 -0.000043992 8 6 0.000008955 0.000031920 0.000081374 9 1 0.000027460 0.000148443 -0.000041747 10 1 -0.000003525 -0.000008906 0.000007148 11 6 -0.000004186 0.000028686 -0.000000670 12 1 -0.000001845 0.000008507 -0.000003578 13 1 0.000002016 -0.000004229 0.000004663 14 1 0.000007088 -0.000002402 -0.000002604 15 6 -0.000009735 0.000028986 -0.000021883 16 1 0.000037319 -0.000007648 -0.000011114 17 1 -0.000004675 0.000014389 -0.000020380 18 1 0.000004712 -0.000014000 -0.000009875 19 8 0.000132220 -0.000012570 0.000107650 20 8 -0.000217337 -0.000165812 -0.000102469 21 8 0.000456518 -0.000157757 -0.000070313 22 8 -0.000197745 -0.000100217 -0.000109841 23 1 -0.000021133 0.000098784 0.000012287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000456518 RMS 0.000090497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000312784 RMS 0.000057977 Search for a saddle point. Step number 5 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.21576 0.00042 0.00187 0.00245 0.00261 Eigenvalues --- 0.00611 0.00771 0.01154 0.02338 0.03030 Eigenvalues --- 0.03760 0.04308 0.04409 0.04456 0.04552 Eigenvalues --- 0.04675 0.05567 0.05654 0.06063 0.07002 Eigenvalues --- 0.07434 0.07889 0.09894 0.11310 0.11841 Eigenvalues --- 0.12177 0.12466 0.13258 0.14007 0.14166 Eigenvalues --- 0.14658 0.14726 0.15373 0.16057 0.17113 Eigenvalues --- 0.17836 0.18672 0.21649 0.22588 0.23314 Eigenvalues --- 0.25190 0.25959 0.27648 0.28217 0.29469 Eigenvalues --- 0.30028 0.31292 0.31669 0.32768 0.32974 Eigenvalues --- 0.33119 0.33265 0.33438 0.33511 0.33679 Eigenvalues --- 0.33705 0.34203 0.34368 0.40078 0.46529 Eigenvalues --- 0.48834 0.61344 1.10086 Eigenvectors required to have negative eigenvalues: R13 R20 A34 A14 A11 1 0.92344 -0.16245 -0.11118 -0.10541 -0.09035 D29 A18 D34 D46 D35 1 -0.08258 0.07539 0.06302 0.06239 -0.05449 RFO step: Lambda0=9.315453581D-08 Lambda=-6.45536824D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01614112 RMS(Int)= 0.00007204 Iteration 2 RMS(Cart)= 0.00011391 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05201 0.00002 0.00000 -0.00001 -0.00001 2.05200 R2 2.05961 0.00001 0.00000 -0.00005 -0.00005 2.05956 R3 2.05852 0.00001 0.00000 0.00002 0.00002 2.05853 R4 2.87131 0.00002 0.00000 0.00006 0.00006 2.87137 R5 2.96508 0.00007 0.00000 -0.00070 -0.00070 2.96438 R6 2.87214 -0.00007 0.00000 -0.00031 -0.00031 2.87183 R7 2.70810 -0.00001 0.00000 0.00040 0.00040 2.70850 R8 2.06682 0.00005 0.00000 0.00011 0.00011 2.06693 R9 2.85138 0.00003 0.00000 0.00006 0.00006 2.85144 R10 2.69548 -0.00031 0.00000 -0.00190 -0.00190 2.69358 R11 2.05590 0.00000 0.00000 0.00006 0.00006 2.05596 R12 2.83621 0.00002 0.00000 -0.00024 -0.00024 2.83597 R13 2.20274 0.00015 0.00000 -0.00053 -0.00053 2.20221 R14 2.06947 0.00001 0.00000 0.00004 0.00004 2.06951 R15 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R16 2.06071 0.00000 0.00000 -0.00002 -0.00002 2.06069 R17 2.05428 0.00002 0.00000 0.00005 0.00005 2.05432 R18 2.05592 0.00001 0.00000 0.00005 0.00005 2.05597 R19 2.05842 0.00001 0.00000 0.00002 0.00002 2.05844 R20 2.62059 -0.00023 0.00000 -0.00040 -0.00040 2.62019 R21 2.69576 0.00023 0.00000 0.00243 0.00243 2.69819 R22 1.81810 0.00008 0.00000 0.00014 0.00014 1.81824 A1 1.89714 0.00001 0.00000 -0.00014 -0.00014 1.89700 A2 1.90638 0.00001 0.00000 -0.00013 -0.00013 1.90625 A3 1.92456 -0.00003 0.00000 0.00022 0.00022 1.92478 A4 1.89443 -0.00001 0.00000 0.00012 0.00012 1.89455 A5 1.93023 0.00000 0.00000 0.00060 0.00060 1.93083 A6 1.91066 0.00001 0.00000 -0.00066 -0.00066 1.91000 A7 1.95918 0.00003 0.00000 0.00098 0.00098 1.96016 A8 1.95006 0.00002 0.00000 -0.00050 -0.00050 1.94956 A9 1.79706 -0.00005 0.00000 -0.00018 -0.00018 1.79688 A10 1.95213 -0.00006 0.00000 0.00031 0.00031 1.95244 A11 1.83594 0.00006 0.00000 -0.00111 -0.00111 1.83483 A12 1.96101 0.00000 0.00000 0.00044 0.00044 1.96145 A13 1.87896 -0.00003 0.00000 0.00003 0.00003 1.87899 A14 1.97110 0.00011 0.00000 -0.00100 -0.00100 1.97010 A15 1.97527 0.00000 0.00000 0.00134 0.00134 1.97661 A16 1.91836 0.00000 0.00000 -0.00004 -0.00004 1.91832 A17 1.90283 0.00001 0.00000 0.00059 0.00059 1.90341 A18 1.81636 -0.00010 0.00000 -0.00089 -0.00089 1.81547 A19 1.96278 0.00000 0.00000 -0.00009 -0.00009 1.96270 A20 2.04922 -0.00001 0.00000 0.00012 0.00012 2.04934 A21 2.01336 0.00000 0.00000 -0.00041 -0.00041 2.01295 A22 1.92383 0.00000 0.00000 -0.00058 -0.00058 1.92326 A23 1.94592 -0.00001 0.00000 0.00012 0.00012 1.94604 A24 1.93834 0.00001 0.00000 0.00046 0.00046 1.93879 A25 1.88090 0.00000 0.00000 -0.00003 -0.00003 1.88087 A26 1.87923 0.00000 0.00000 -0.00008 -0.00008 1.87915 A27 1.89337 0.00000 0.00000 0.00010 0.00010 1.89347 A28 1.95570 -0.00004 0.00000 -0.00031 -0.00031 1.95540 A29 1.91312 -0.00002 0.00000 -0.00046 -0.00046 1.91265 A30 1.90491 -0.00001 0.00000 0.00049 0.00049 1.90540 A31 1.89381 0.00003 0.00000 0.00057 0.00057 1.89438 A32 1.89234 0.00001 0.00000 -0.00030 -0.00030 1.89205 A33 1.90325 0.00002 0.00000 0.00001 0.00001 1.90326 A34 1.92545 0.00000 0.00000 0.00059 0.00059 1.92604 A35 1.74892 -0.00011 0.00000 0.00109 0.00109 1.75001 A36 1.91113 -0.00011 0.00000 -0.00094 -0.00094 1.91018 A37 1.76382 0.00004 0.00000 -0.00113 -0.00113 1.76269 D1 -1.11910 0.00003 0.00000 -0.00889 -0.00889 -1.12799 D2 1.09014 -0.00001 0.00000 -0.00809 -0.00809 1.08205 D3 -3.08481 -0.00002 0.00000 -0.00792 -0.00792 -3.09273 D4 0.97974 0.00003 0.00000 -0.00854 -0.00854 0.97120 D5 -3.09421 -0.00001 0.00000 -0.00774 -0.00774 -3.10195 D6 -0.98597 -0.00002 0.00000 -0.00757 -0.00757 -0.99355 D7 3.06630 0.00003 0.00000 -0.00844 -0.00844 3.05785 D8 -1.00765 -0.00001 0.00000 -0.00764 -0.00764 -1.01530 D9 1.10059 -0.00002 0.00000 -0.00748 -0.00748 1.09311 D10 -0.63025 0.00001 0.00000 -0.01328 -0.01328 -0.64353 D11 -2.75121 -0.00004 0.00000 -0.01261 -0.01261 -2.76382 D12 1.47382 0.00001 0.00000 -0.01169 -0.01169 1.46214 D13 -2.83837 0.00000 0.00000 -0.01364 -0.01364 -2.85201 D14 1.32385 -0.00005 0.00000 -0.01298 -0.01298 1.31088 D15 -0.73430 0.00000 0.00000 -0.01205 -0.01205 -0.74635 D16 1.31124 0.00000 0.00000 -0.01365 -0.01365 1.29759 D17 -0.80972 -0.00006 0.00000 -0.01298 -0.01298 -0.82270 D18 -2.86787 0.00000 0.00000 -0.01206 -0.01206 -2.87992 D19 -3.11736 -0.00002 0.00000 -0.01109 -0.01109 -3.12845 D20 -1.01377 -0.00002 0.00000 -0.01088 -0.01088 -1.02465 D21 1.06962 -0.00001 0.00000 -0.01085 -0.01085 1.05877 D22 -0.90429 -0.00001 0.00000 -0.00992 -0.00992 -0.91421 D23 1.19930 -0.00001 0.00000 -0.00971 -0.00971 1.18958 D24 -3.00050 -0.00001 0.00000 -0.00968 -0.00968 -3.01018 D25 1.15601 0.00002 0.00000 -0.01082 -0.01082 1.14519 D26 -3.02359 0.00002 0.00000 -0.01061 -0.01061 -3.03420 D27 -0.94020 0.00003 0.00000 -0.01058 -0.01058 -0.95078 D28 -3.01305 0.00001 0.00000 -0.00013 -0.00013 -3.01317 D29 1.21551 -0.00003 0.00000 -0.00070 -0.00070 1.21481 D30 -0.91231 0.00000 0.00000 -0.00061 -0.00061 -0.91292 D31 -1.61305 0.00002 0.00000 0.02261 0.02261 -1.59044 D32 2.27161 0.00003 0.00000 0.02324 0.02324 2.29485 D33 2.57159 -0.00002 0.00000 0.02326 0.02326 2.59486 D34 0.17306 -0.00001 0.00000 0.02390 0.02390 0.19696 D35 0.53603 0.00002 0.00000 0.02308 0.02308 0.55911 D36 -1.86250 0.00003 0.00000 0.02371 0.02371 -1.83879 D37 -1.21178 0.00008 0.00000 -0.00242 -0.00242 -1.21420 D38 0.87868 0.00005 0.00000 -0.00112 -0.00112 0.87756 D39 2.92505 0.00001 0.00000 -0.00136 -0.00136 2.92369 D40 1.11255 -0.00001 0.00000 -0.00178 -0.00178 1.11077 D41 -3.08245 -0.00001 0.00000 -0.00212 -0.00212 -3.08457 D42 -0.96867 -0.00001 0.00000 -0.00160 -0.00160 -0.97027 D43 -1.26494 0.00000 0.00000 -0.00127 -0.00127 -1.26621 D44 0.82324 0.00000 0.00000 -0.00161 -0.00161 0.82163 D45 2.93703 0.00000 0.00000 -0.00109 -0.00109 2.93594 D46 -0.94608 -0.00008 0.00000 0.00223 0.00223 -0.94385 D47 -1.93329 -0.00009 0.00000 -0.02144 -0.02144 -1.95473 Item Value Threshold Converged? Maximum Force 0.000313 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.054579 0.001800 NO RMS Displacement 0.016151 0.001200 NO Predicted change in Energy=-3.203253D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.790652 -0.836871 -1.074445 2 1 0 -2.561263 -0.120344 -0.806372 3 1 0 -1.452369 -0.623057 -2.088187 4 1 0 -2.212147 -1.841151 -1.054346 5 6 0 -0.631846 -0.755225 -0.095021 6 6 0 0.103142 0.629268 -0.156220 7 1 0 0.117543 0.951343 -1.201398 8 6 0 1.511273 0.570238 0.382778 9 1 0 1.705351 -0.765059 0.384422 10 1 0 1.558999 0.795571 1.446084 11 6 0 2.597270 1.182384 -0.452730 12 1 0 2.433844 2.260481 -0.554315 13 1 0 3.577446 1.036004 -0.002510 14 1 0 2.609735 0.753626 -1.455293 15 6 0 -1.065708 -1.103701 1.319133 16 1 0 -0.243435 -1.034262 2.026830 17 1 0 -1.853796 -0.424198 1.636743 18 1 0 -1.447918 -2.123602 1.334957 19 8 0 0.305483 -1.700150 -0.626815 20 8 0 1.366672 -1.871857 0.248911 21 8 0 -0.526510 1.635939 0.632366 22 8 0 -1.773717 1.995073 0.037249 23 1 0 -1.588019 2.894601 -0.249354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085872 0.000000 3 H 1.089874 1.767885 0.000000 4 H 1.089330 1.773288 1.769136 0.000000 5 C 1.519463 2.152149 2.159500 2.144036 0.000000 6 C 2.564986 2.843179 2.778566 3.502879 1.568685 7 H 2.618212 2.912140 2.393691 3.639657 2.167494 8 C 3.873779 4.298434 4.038910 4.663044 2.564782 9 H 3.788864 4.476343 4.013123 4.309852 2.385887 10 H 4.498676 4.784246 4.855091 5.236983 3.095121 11 C 4.870090 5.332225 4.725877 5.712635 3.782787 12 H 5.264075 5.539219 5.076436 6.217608 4.324799 13 H 5.785601 6.298181 5.692238 6.550097 4.575500 14 H 4.694478 5.284330 4.335493 5.490371 3.825548 15 C 2.515146 2.778750 3.462710 2.737072 1.519705 16 H 3.471419 3.772878 4.308594 3.744402 2.175081 17 H 2.743142 2.561571 3.751772 3.062373 2.145168 18 H 2.752883 3.136539 3.737590 2.524400 2.140857 19 O 2.310715 3.278149 2.527010 2.557562 1.433274 20 O 3.576473 4.428329 3.868917 3.808854 2.315002 21 O 3.259762 3.048724 3.655364 4.216221 2.501570 22 O 3.042378 2.409754 3.387529 4.012532 2.980856 23 H 3.826973 3.216732 3.971603 4.844058 3.776151 6 7 8 9 10 6 C 0.000000 7 H 1.093772 0.000000 8 C 1.508920 2.144141 0.000000 9 H 2.191693 2.825243 1.349328 0.000000 10 H 2.171302 3.018480 1.087967 1.893174 0.000000 11 C 2.571873 2.600563 1.500728 2.299756 2.198437 12 H 2.872544 2.738212 2.141542 3.250511 2.629241 13 H 3.501407 3.662708 2.152778 2.626458 2.496069 14 H 2.825963 2.512882 2.149129 2.551248 3.086064 15 C 2.558526 3.460689 3.212423 2.943999 3.242288 16 H 2.766434 3.807151 2.890732 2.562761 2.633310 17 H 2.855541 3.719320 3.726261 3.788406 3.629236 18 H 3.493951 4.282413 4.113421 3.562621 4.192311 19 O 2.385076 2.719537 2.761859 1.963830 3.478050 20 O 2.831301 3.410891 2.450032 1.165362 2.930082 21 O 1.425383 2.060623 2.313131 3.287472 2.391172 22 O 2.329260 2.490078 3.597320 4.454523 3.811904 23 H 2.828504 2.755283 3.925286 4.963978 4.145378 11 12 13 14 15 11 C 0.000000 12 H 1.095135 0.000000 13 H 1.088517 1.763989 0.000000 14 H 1.090468 1.764458 1.768270 0.000000 15 C 4.667235 5.203305 5.280526 4.965479 0.000000 16 H 4.373939 4.968447 4.796181 4.843790 1.087101 17 H 5.172909 5.512902 5.858134 5.556173 1.087972 18 H 5.521677 6.152854 6.084917 5.703375 1.089282 19 O 3.686677 4.496862 4.310688 3.466549 2.454105 20 O 3.366757 4.342838 3.661473 3.367888 2.766209 21 O 3.337835 3.249916 4.195884 3.869474 2.875415 22 O 4.472815 4.257224 5.436575 4.794114 3.427376 23 H 4.526555 4.082951 5.495211 4.864073 4.326590 16 17 18 19 20 16 H 0.000000 17 H 1.765675 0.000000 18 H 1.765256 1.773072 0.000000 19 O 2.790440 3.378496 2.665011 0.000000 20 O 2.540671 3.793838 3.027341 1.386543 0.000000 21 O 3.025663 2.648514 3.934054 3.661589 4.004474 22 O 3.934091 2.901322 4.330552 4.291705 4.985980 23 H 4.735492 3.826542 5.264222 4.983931 5.630061 21 22 23 21 O 0.000000 22 O 1.427819 0.000000 23 H 1.867742 0.962172 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.727522 -0.951620 -1.100590 2 1 0 -2.536548 -0.267644 -0.862322 3 1 0 -1.381775 -0.744379 -2.113178 4 1 0 -2.100304 -1.974533 -1.064236 5 6 0 -0.591828 -0.791676 -0.103903 6 6 0 0.076402 0.625251 -0.184899 7 1 0 0.094034 0.924116 -1.236899 8 6 0 1.475813 0.646984 0.379029 9 1 0 1.734109 -0.676902 0.415037 10 1 0 1.493454 0.898172 1.437455 11 6 0 2.545830 1.292400 -0.452046 12 1 0 2.332368 2.358708 -0.581447 13 1 0 3.523672 1.204073 0.017947 14 1 0 2.597033 0.842375 -1.444001 15 6 0 -1.033727 -1.129057 1.310453 16 1 0 -0.228638 -1.003791 2.030125 17 1 0 -1.859309 -0.481793 1.598803 18 1 0 -1.366445 -2.165753 1.343560 19 8 0 0.399473 -1.701517 -0.597651 20 8 0 1.451787 -1.801643 0.299630 21 8 0 -0.615234 1.617496 0.569292 22 8 0 -1.867423 1.902015 -0.055000 23 1 0 -1.720269 2.802863 -0.359290 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4338018 1.2942989 0.8477750 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 621.3863328506 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 621.3705683446 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.55D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-15-ts68.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 -0.001059 -0.002184 0.009006 Ang= -1.07 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7583 S= 0.5042 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.136482674 A.U. after 14 cycles NFock= 14 Conv=0.83D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7584, 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 0.000006083 -0.000000531 -0.000002357 2 1 0.000006103 -0.000006372 -0.000014869 3 1 -0.000001811 0.000004625 -0.000002361 4 1 0.000001195 -0.000003070 -0.000004034 5 6 -0.000004364 0.000029093 0.000014900 6 6 0.000080164 -0.000129231 -0.000104854 7 1 -0.000010746 0.000008641 0.000017471 8 6 0.000013864 -0.000022922 -0.000038537 9 1 -0.000017752 0.000046140 0.000012234 10 1 0.000002195 -0.000008576 0.000006063 11 6 0.000005245 -0.000004784 -0.000004353 12 1 0.000006707 0.000006007 0.000001286 13 1 0.000006512 0.000003526 0.000002162 14 1 0.000001310 0.000000817 0.000001042 15 6 -0.000011345 -0.000002964 0.000002428 16 1 0.000002647 0.000009658 0.000004609 17 1 -0.000009360 -0.000015975 0.000004473 18 1 0.000008515 -0.000005819 0.000004788 19 8 -0.000031776 0.000017495 -0.000025685 20 8 0.000024477 -0.000042678 0.000027078 21 8 -0.000304712 0.000168061 -0.000021632 22 8 0.000216911 -0.000013054 0.000097768 23 1 0.000009939 -0.000038086 0.000022382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000304712 RMS 0.000057421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000258587 RMS 0.000035984 Search for a saddle point. Step number 6 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.21581 0.00061 0.00185 0.00248 0.00261 Eigenvalues --- 0.00609 0.00779 0.01153 0.02331 0.03031 Eigenvalues --- 0.03758 0.04308 0.04409 0.04456 0.04552 Eigenvalues --- 0.04677 0.05567 0.05654 0.06064 0.07001 Eigenvalues --- 0.07432 0.07887 0.09894 0.11311 0.11841 Eigenvalues --- 0.12177 0.12465 0.13258 0.14007 0.14166 Eigenvalues --- 0.14658 0.14727 0.15372 0.16061 0.17139 Eigenvalues --- 0.17836 0.18672 0.21662 0.22586 0.23321 Eigenvalues --- 0.25196 0.25969 0.27647 0.28218 0.29518 Eigenvalues --- 0.30029 0.31283 0.31669 0.32764 0.32974 Eigenvalues --- 0.33117 0.33265 0.33437 0.33510 0.33678 Eigenvalues --- 0.33704 0.34203 0.34370 0.40091 0.46523 Eigenvalues --- 0.48837 0.61326 1.10110 Eigenvectors required to have negative eigenvalues: R13 R20 A34 A14 A11 1 0.92353 -0.16264 -0.11107 -0.10523 -0.09021 D29 A18 D34 D46 A35 1 -0.08250 0.07521 0.06407 0.06227 -0.05412 RFO step: Lambda0=1.899535616D-08 Lambda=-1.52532155D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00751402 RMS(Int)= 0.00001460 Iteration 2 RMS(Cart)= 0.00002161 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05200 -0.00001 0.00000 -0.00001 -0.00001 2.05199 R2 2.05956 0.00000 0.00000 0.00004 0.00004 2.05960 R3 2.05853 0.00000 0.00000 0.00000 0.00000 2.05854 R4 2.87137 0.00000 0.00000 0.00002 0.00002 2.87139 R5 2.96438 -0.00001 0.00000 0.00036 0.00036 2.96475 R6 2.87183 0.00002 0.00000 0.00009 0.00009 2.87191 R7 2.70850 -0.00004 0.00000 -0.00017 -0.00017 2.70832 R8 2.06693 -0.00001 0.00000 -0.00002 -0.00002 2.06690 R9 2.85144 0.00002 0.00000 0.00005 0.00005 2.85150 R10 2.69358 0.00017 0.00000 0.00070 0.00070 2.69428 R11 2.05596 0.00000 0.00000 -0.00001 -0.00001 2.05594 R12 2.83597 0.00002 0.00000 0.00008 0.00008 2.83605 R13 2.20221 0.00004 0.00000 -0.00011 -0.00011 2.20211 R14 2.06951 0.00001 0.00000 0.00001 0.00001 2.06952 R15 2.05700 0.00001 0.00000 0.00002 0.00002 2.05702 R16 2.06069 0.00000 0.00000 0.00001 0.00001 2.06070 R17 2.05432 0.00001 0.00000 0.00002 0.00002 2.05434 R18 2.05597 0.00000 0.00000 -0.00002 -0.00002 2.05595 R19 2.05844 0.00000 0.00000 0.00001 0.00001 2.05845 R20 2.62019 0.00003 0.00000 0.00004 0.00004 2.62023 R21 2.69819 -0.00026 0.00000 -0.00115 -0.00115 2.69703 R22 1.81824 -0.00004 0.00000 -0.00009 -0.00009 1.81815 A1 1.89700 -0.00001 0.00000 0.00004 0.00004 1.89704 A2 1.90625 0.00000 0.00000 0.00015 0.00015 1.90640 A3 1.92478 0.00002 0.00000 -0.00002 -0.00002 1.92476 A4 1.89455 0.00000 0.00000 -0.00009 -0.00009 1.89446 A5 1.93083 0.00000 0.00000 -0.00034 -0.00034 1.93049 A6 1.91000 0.00000 0.00000 0.00026 0.00026 1.91026 A7 1.96016 0.00001 0.00000 -0.00026 -0.00026 1.95990 A8 1.94956 0.00000 0.00000 0.00035 0.00035 1.94991 A9 1.79688 0.00001 0.00000 -0.00020 -0.00020 1.79668 A10 1.95244 0.00001 0.00000 -0.00016 -0.00016 1.95228 A11 1.83483 -0.00003 0.00000 0.00055 0.00055 1.83538 A12 1.96145 0.00000 0.00000 -0.00028 -0.00028 1.96117 A13 1.87899 0.00002 0.00000 0.00011 0.00011 1.87910 A14 1.97010 -0.00004 0.00000 0.00055 0.00055 1.97065 A15 1.97661 0.00001 0.00000 -0.00050 -0.00050 1.97611 A16 1.91832 -0.00001 0.00000 0.00013 0.00013 1.91845 A17 1.90341 -0.00001 0.00000 -0.00022 -0.00022 1.90319 A18 1.81547 0.00002 0.00000 -0.00008 -0.00008 1.81539 A19 1.96270 0.00000 0.00000 0.00001 0.00001 1.96271 A20 2.04934 0.00002 0.00000 0.00008 0.00008 2.04942 A21 2.01295 -0.00001 0.00000 0.00023 0.00023 2.01318 A22 1.92326 0.00001 0.00000 0.00023 0.00023 1.92348 A23 1.94604 0.00000 0.00000 -0.00006 -0.00006 1.94598 A24 1.93879 0.00000 0.00000 -0.00012 -0.00012 1.93868 A25 1.88087 -0.00001 0.00000 -0.00002 -0.00002 1.88085 A26 1.87915 0.00000 0.00000 0.00000 0.00000 1.87915 A27 1.89347 0.00000 0.00000 -0.00003 -0.00003 1.89343 A28 1.95540 -0.00001 0.00000 0.00004 0.00004 1.95544 A29 1.91265 0.00002 0.00000 0.00025 0.00025 1.91290 A30 1.90540 0.00000 0.00000 -0.00028 -0.00028 1.90512 A31 1.89438 0.00000 0.00000 -0.00016 -0.00016 1.89422 A32 1.89205 0.00000 0.00000 0.00009 0.00009 1.89214 A33 1.90326 -0.00001 0.00000 0.00006 0.00006 1.90332 A34 1.92604 -0.00010 0.00000 -0.00026 -0.00026 1.92578 A35 1.75001 -0.00004 0.00000 -0.00070 -0.00070 1.74931 A36 1.91018 0.00005 0.00000 0.00023 0.00023 1.91042 A37 1.76269 -0.00003 0.00000 0.00029 0.00029 1.76298 D1 -1.12799 -0.00002 0.00000 0.00410 0.00410 -1.12389 D2 1.08205 0.00001 0.00000 0.00395 0.00395 1.08600 D3 -3.09273 0.00001 0.00000 0.00368 0.00368 -3.08905 D4 0.97120 -0.00002 0.00000 0.00392 0.00392 0.97512 D5 -3.10195 0.00001 0.00000 0.00377 0.00377 -3.09818 D6 -0.99355 0.00001 0.00000 0.00350 0.00350 -0.99005 D7 3.05785 -0.00002 0.00000 0.00377 0.00377 3.06162 D8 -1.01530 0.00001 0.00000 0.00362 0.00362 -1.01168 D9 1.09311 0.00001 0.00000 0.00335 0.00335 1.09645 D10 -0.64353 0.00002 0.00000 0.00658 0.00658 -0.63695 D11 -2.76382 0.00004 0.00000 0.00599 0.00599 -2.75783 D12 1.46214 0.00003 0.00000 0.00606 0.00606 1.46819 D13 -2.85201 0.00000 0.00000 0.00645 0.00645 -2.84557 D14 1.31088 0.00002 0.00000 0.00587 0.00587 1.31675 D15 -0.74635 0.00001 0.00000 0.00593 0.00593 -0.74042 D16 1.29759 0.00002 0.00000 0.00652 0.00652 1.30412 D17 -0.82270 0.00003 0.00000 0.00594 0.00594 -0.81676 D18 -2.87992 0.00002 0.00000 0.00601 0.00601 -2.87392 D19 -3.12845 0.00000 0.00000 0.00580 0.00580 -3.12265 D20 -1.02465 0.00000 0.00000 0.00579 0.00579 -1.01886 D21 1.05877 0.00000 0.00000 0.00584 0.00584 1.06461 D22 -0.91421 0.00003 0.00000 0.00559 0.00559 -0.90862 D23 1.18958 0.00003 0.00000 0.00559 0.00559 1.19517 D24 -3.01018 0.00003 0.00000 0.00564 0.00564 -3.00454 D25 1.14519 -0.00001 0.00000 0.00600 0.00600 1.15118 D26 -3.03420 -0.00001 0.00000 0.00599 0.00599 -3.02821 D27 -0.95078 0.00000 0.00000 0.00604 0.00604 -0.94474 D28 -3.01317 0.00001 0.00000 0.00018 0.00018 -3.01300 D29 1.21481 0.00000 0.00000 0.00034 0.00034 1.21515 D30 -0.91292 0.00001 0.00000 0.00034 0.00034 -0.91259 D31 -1.59044 0.00000 0.00000 -0.00876 -0.00876 -1.59920 D32 2.29485 0.00000 0.00000 -0.00924 -0.00924 2.28561 D33 2.59486 0.00001 0.00000 -0.00935 -0.00935 2.58550 D34 0.19696 0.00000 0.00000 -0.00983 -0.00983 0.18713 D35 0.55911 0.00001 0.00000 -0.00911 -0.00911 0.55000 D36 -1.83879 0.00000 0.00000 -0.00959 -0.00959 -1.84838 D37 -1.21420 -0.00003 0.00000 0.00272 0.00272 -1.21149 D38 0.87756 -0.00001 0.00000 0.00238 0.00238 0.87994 D39 2.92369 0.00000 0.00000 0.00238 0.00238 2.92607 D40 1.11077 0.00000 0.00000 0.00050 0.00050 1.11128 D41 -3.08457 0.00000 0.00000 0.00060 0.00060 -3.08398 D42 -0.97027 0.00000 0.00000 0.00043 0.00043 -0.96984 D43 -1.26621 0.00000 0.00000 0.00010 0.00010 -1.26610 D44 0.82163 0.00000 0.00000 0.00020 0.00020 0.82183 D45 2.93594 0.00000 0.00000 0.00003 0.00003 2.93597 D46 -0.94385 0.00005 0.00000 -0.00188 -0.00188 -0.94573 D47 -1.95473 0.00000 0.00000 0.00309 0.00309 -1.95164 Item Value Threshold Converged? Maximum Force 0.000259 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.025365 0.001800 NO RMS Displacement 0.007512 0.001200 NO Predicted change in Energy=-7.531605D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.786229 -0.836230 -1.078598 2 1 0 -2.556559 -0.117611 -0.815379 3 1 0 -1.443412 -0.625539 -2.091493 4 1 0 -2.209556 -1.839727 -1.057817 5 6 0 -0.630990 -0.753974 -0.095000 6 6 0 0.102830 0.631478 -0.153315 7 1 0 0.114594 0.957129 -1.197404 8 6 0 1.512107 0.572783 0.382797 9 1 0 1.704877 -0.762620 0.390793 10 1 0 1.562674 0.803673 1.444771 11 6 0 2.597483 1.177959 -0.458650 12 1 0 2.436462 2.255888 -0.565785 13 1 0 3.578409 1.031654 -0.010021 14 1 0 2.606480 0.743655 -1.458868 15 6 0 -1.069154 -1.103134 1.317708 16 1 0 -0.250596 -1.027572 2.029087 17 1 0 -1.862904 -0.428231 1.630964 18 1 0 -1.444979 -2.125420 1.332984 19 8 0 0.308573 -1.698287 -0.623685 20 8 0 1.366571 -1.869561 0.256015 21 8 0 -0.526831 1.634985 0.639951 22 8 0 -1.776699 1.992065 0.050672 23 1 0 -1.593771 2.891688 -0.237258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085866 0.000000 3 H 1.089895 1.767923 0.000000 4 H 1.089332 1.773379 1.769100 0.000000 5 C 1.519476 2.152143 2.159284 2.144236 0.000000 6 C 2.564928 2.841093 2.779836 3.503157 1.568876 7 H 2.615985 2.904490 2.394078 3.639170 2.167732 8 C 3.872985 4.297245 4.036481 4.663299 2.565432 9 H 3.788449 4.475569 4.011515 4.310617 2.385863 10 H 4.502424 4.788018 4.856373 5.242159 3.099890 11 C 4.863972 5.326340 4.716737 5.707281 3.779900 12 H 5.258829 5.534081 5.067921 6.213022 4.323213 13 H 5.780154 6.293428 5.683088 6.545475 4.573263 14 H 4.683645 5.273786 4.321634 5.479864 3.818932 15 C 2.515494 2.780951 3.462775 2.736093 1.519751 16 H 3.471668 3.773126 4.308552 3.745143 2.175155 17 H 2.741180 2.561687 3.751212 3.056474 2.145384 18 H 2.755756 3.143624 3.738541 2.526288 2.140696 19 O 2.310472 3.277845 2.524817 2.559190 1.433183 20 O 3.576187 4.428111 3.867090 3.809952 2.314735 21 O 3.262882 3.051126 3.662086 4.217535 2.501625 22 O 3.045422 2.410178 3.398794 4.012324 2.979027 23 H 3.826521 3.212018 3.978904 4.841363 3.773332 6 7 8 9 10 6 C 0.000000 7 H 1.093759 0.000000 8 C 1.508948 2.144249 0.000000 9 H 2.192286 2.830001 1.349269 0.000000 10 H 2.171330 3.016881 1.087959 1.893242 0.000000 11 C 2.571996 2.599858 1.500771 2.298727 2.198620 12 H 2.873095 2.734372 2.141747 3.249869 2.629595 13 H 3.501474 3.662438 2.152782 2.624918 2.496314 14 H 2.825829 2.514643 2.149088 2.550097 3.086138 15 C 2.558581 3.460019 3.216468 2.944549 3.252473 16 H 2.764098 3.805607 2.894569 2.564777 2.642504 17 H 2.858452 3.718789 3.735057 3.791952 3.645112 18 H 3.493606 4.282200 4.114306 3.559008 4.199769 19 O 2.385662 2.723603 2.760301 1.963237 3.480098 20 O 2.831924 3.416146 2.449960 1.165304 2.932197 21 O 1.425753 2.060774 2.313368 3.284983 2.388482 22 O 2.329257 2.491140 3.597349 4.452566 3.808832 23 H 2.827375 2.753709 3.925337 4.962811 4.141518 11 12 13 14 15 11 C 0.000000 12 H 1.095142 0.000000 13 H 1.088526 1.763991 0.000000 14 H 1.090475 1.764469 1.768261 0.000000 15 C 4.669375 5.207679 5.283941 4.962891 0.000000 16 H 4.377757 4.973404 4.802047 4.844167 1.087110 17 H 5.180867 5.524016 5.867878 5.558396 1.087962 18 H 5.519399 6.153598 6.083191 5.695643 1.089287 19 O 3.679556 4.490742 4.303602 3.455573 2.453843 20 O 3.363520 4.340432 3.657875 3.362602 2.765386 21 O 3.343223 3.258900 4.199937 3.875196 2.872415 22 O 4.478353 4.266187 5.440888 4.800989 3.418517 23 H 4.533486 4.093281 5.501165 4.873242 4.318766 16 17 18 19 20 16 H 0.000000 17 H 1.765573 0.000000 18 H 1.765327 1.773105 0.000000 19 O 2.792799 3.378135 2.661944 0.000000 20 O 2.543219 3.794394 3.021613 1.386566 0.000000 21 O 3.015828 2.650295 3.932422 3.661336 4.001778 22 O 3.919353 2.891815 4.325280 4.292065 4.983420 23 H 4.722397 3.818972 5.259198 4.983584 5.628183 21 22 23 21 O 0.000000 22 O 1.427209 0.000000 23 H 1.867393 0.962126 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.715022 -0.962846 -1.109307 2 1 0 -2.528221 -0.281054 -0.879146 3 1 0 -1.363307 -0.758320 -2.120414 4 1 0 -2.083976 -1.987092 -1.071379 5 6 0 -0.586367 -0.794157 -0.106068 6 6 0 0.072743 0.627351 -0.185172 7 1 0 0.088400 0.927871 -1.236719 8 6 0 1.471813 0.658360 0.379243 9 1 0 1.736086 -0.663997 0.424604 10 1 0 1.488013 0.917217 1.435835 11 6 0 2.540059 1.301203 -0.456171 12 1 0 2.323400 2.365877 -0.593520 13 1 0 3.518013 1.219344 0.014779 14 1 0 2.593019 0.844022 -1.444764 15 6 0 -1.034027 -1.132446 1.306307 16 1 0 -0.235533 -0.995323 2.031161 17 1 0 -1.869278 -0.494360 1.587134 18 1 0 -1.354431 -2.172996 1.340121 19 8 0 0.413408 -1.698443 -0.592620 20 8 0 1.460788 -1.790632 0.311294 21 8 0 -0.626278 1.613969 0.570293 22 8 0 -1.881196 1.888205 -0.051719 23 1 0 -1.741149 2.789236 -0.358665 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4351500 1.2931051 0.8484153 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 621.4280480721 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 621.4122826585 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.55D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-15-ts68.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000581 0.001000 -0.002980 Ang= 0.37 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.136482774 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7583 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7583, 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 0.000003316 0.000007222 -0.000002490 2 1 -0.000005608 -0.000000916 0.000003725 3 1 0.000000542 0.000000915 -0.000001267 4 1 -0.000001362 0.000003565 -0.000002707 5 6 0.000004046 -0.000005402 -0.000004382 6 6 -0.000008227 0.000006520 0.000028713 7 1 0.000001590 0.000005819 -0.000003957 8 6 0.000003225 -0.000015542 -0.000000190 9 1 -0.000001941 0.000009543 -0.000003589 10 1 -0.000001424 0.000003039 -0.000001245 11 6 0.000002841 -0.000002949 -0.000000300 12 1 -0.000000287 -0.000002029 0.000001641 13 1 -0.000000065 -0.000001246 0.000000628 14 1 0.000000723 -0.000000119 0.000001151 15 6 -0.000002788 0.000002013 0.000002217 16 1 0.000003027 -0.000000221 -0.000003606 17 1 -0.000002046 -0.000002514 -0.000002349 18 1 0.000001154 -0.000000405 -0.000000679 19 8 -0.000010038 0.000002303 -0.000004628 20 8 0.000002712 -0.000003111 0.000003064 21 8 0.000045112 -0.000018022 0.000004735 22 8 -0.000031470 0.000000547 -0.000015445 23 1 -0.000003032 0.000010989 0.000000959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045112 RMS 0.000008964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042255 RMS 0.000006685 Search for a saddle point. Step number 7 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.21597 0.00052 0.00187 0.00240 0.00260 Eigenvalues --- 0.00604 0.00776 0.01161 0.02332 0.03031 Eigenvalues --- 0.03764 0.04308 0.04409 0.04456 0.04552 Eigenvalues --- 0.04677 0.05567 0.05654 0.06064 0.07001 Eigenvalues --- 0.07431 0.07887 0.09895 0.11310 0.11841 Eigenvalues --- 0.12177 0.12465 0.13258 0.14007 0.14166 Eigenvalues --- 0.14657 0.14727 0.15371 0.16060 0.17125 Eigenvalues --- 0.17836 0.18672 0.21672 0.22591 0.23318 Eigenvalues --- 0.25191 0.25964 0.27646 0.28216 0.29494 Eigenvalues --- 0.30033 0.31292 0.31670 0.32765 0.32974 Eigenvalues --- 0.33117 0.33265 0.33438 0.33510 0.33678 Eigenvalues --- 0.33705 0.34203 0.34365 0.40105 0.46517 Eigenvalues --- 0.48831 0.61291 1.10121 Eigenvectors required to have negative eigenvalues: R13 R20 A34 A14 A11 1 0.92359 -0.16291 -0.11104 -0.10503 -0.09003 D29 A18 D34 D46 A35 1 -0.08224 0.07500 0.06370 0.06188 -0.05440 RFO step: Lambda0=2.010754743D-09 Lambda=-4.30253351D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00101528 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05199 0.00000 0.00000 0.00000 0.00000 2.05200 R2 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R3 2.05854 0.00000 0.00000 0.00000 0.00000 2.05854 R4 2.87139 0.00000 0.00000 0.00000 0.00000 2.87140 R5 2.96475 -0.00001 0.00000 0.00008 0.00008 2.96482 R6 2.87191 0.00000 0.00000 0.00001 0.00001 2.87193 R7 2.70832 -0.00001 0.00000 -0.00006 -0.00006 2.70826 R8 2.06690 0.00001 0.00000 0.00002 0.00002 2.06693 R9 2.85150 0.00000 0.00000 0.00002 0.00002 2.85152 R10 2.69428 -0.00002 0.00000 -0.00011 -0.00011 2.69418 R11 2.05594 0.00000 0.00000 -0.00001 -0.00001 2.05594 R12 2.83605 0.00000 0.00000 0.00001 0.00001 2.83605 R13 2.20211 0.00001 0.00000 -0.00009 -0.00009 2.20201 R14 2.06952 0.00000 0.00000 0.00000 0.00000 2.06951 R15 2.05702 0.00000 0.00000 0.00000 0.00000 2.05701 R16 2.06070 0.00000 0.00000 0.00000 0.00000 2.06070 R17 2.05434 0.00000 0.00000 0.00000 0.00000 2.05434 R18 2.05595 0.00000 0.00000 0.00000 0.00000 2.05595 R19 2.05845 0.00000 0.00000 0.00000 0.00000 2.05845 R20 2.62023 0.00000 0.00000 0.00004 0.00004 2.62027 R21 2.69703 0.00004 0.00000 0.00019 0.00019 2.69722 R22 1.81815 0.00001 0.00000 0.00001 0.00001 1.81817 A1 1.89704 0.00000 0.00000 0.00005 0.00005 1.89709 A2 1.90640 0.00000 0.00000 -0.00004 -0.00004 1.90636 A3 1.92476 0.00000 0.00000 0.00001 0.00001 1.92477 A4 1.89446 0.00000 0.00000 -0.00002 -0.00002 1.89444 A5 1.93049 0.00000 0.00000 0.00000 0.00000 1.93049 A6 1.91026 0.00000 0.00000 -0.00001 -0.00001 1.91025 A7 1.95990 0.00001 0.00000 -0.00001 -0.00001 1.95989 A8 1.94991 0.00000 0.00000 0.00003 0.00003 1.94994 A9 1.79668 0.00000 0.00000 0.00001 0.00001 1.79669 A10 1.95228 0.00000 0.00000 -0.00007 -0.00007 1.95221 A11 1.83538 -0.00001 0.00000 0.00006 0.00006 1.83544 A12 1.96117 0.00000 0.00000 -0.00002 -0.00002 1.96115 A13 1.87910 0.00000 0.00000 -0.00002 -0.00002 1.87907 A14 1.97065 -0.00002 0.00000 0.00002 0.00002 1.97067 A15 1.97611 0.00001 0.00000 0.00001 0.00001 1.97612 A16 1.91845 0.00000 0.00000 -0.00004 -0.00004 1.91841 A17 1.90319 -0.00001 0.00000 0.00000 0.00000 1.90320 A18 1.81539 0.00001 0.00000 0.00003 0.00003 1.81542 A19 1.96271 0.00000 0.00000 0.00000 0.00000 1.96271 A20 2.04942 0.00000 0.00000 -0.00001 -0.00001 2.04941 A21 2.01318 0.00000 0.00000 0.00003 0.00003 2.01321 A22 1.92348 0.00000 0.00000 0.00001 0.00001 1.92349 A23 1.94598 0.00000 0.00000 -0.00001 -0.00001 1.94598 A24 1.93868 0.00000 0.00000 -0.00002 -0.00002 1.93865 A25 1.88085 0.00000 0.00000 0.00002 0.00002 1.88087 A26 1.87915 0.00000 0.00000 0.00000 0.00000 1.87915 A27 1.89343 0.00000 0.00000 0.00000 0.00000 1.89343 A28 1.95544 -0.00001 0.00000 -0.00003 -0.00003 1.95541 A29 1.91290 0.00000 0.00000 0.00001 0.00001 1.91292 A30 1.90512 0.00000 0.00000 -0.00002 -0.00002 1.90510 A31 1.89422 0.00000 0.00000 0.00002 0.00002 1.89424 A32 1.89214 0.00000 0.00000 0.00001 0.00001 1.89215 A33 1.90332 0.00000 0.00000 0.00001 0.00001 1.90333 A34 1.92578 -0.00002 0.00000 -0.00005 -0.00005 1.92574 A35 1.74931 -0.00001 0.00000 -0.00008 -0.00008 1.74923 A36 1.91042 -0.00001 0.00000 -0.00006 -0.00006 1.91035 A37 1.76298 0.00001 0.00000 -0.00003 -0.00003 1.76295 D1 -1.12389 0.00000 0.00000 -0.00014 -0.00014 -1.12403 D2 1.08600 0.00000 0.00000 -0.00021 -0.00021 1.08579 D3 -3.08905 0.00000 0.00000 -0.00021 -0.00021 -3.08927 D4 0.97512 0.00000 0.00000 -0.00007 -0.00007 0.97505 D5 -3.09818 0.00000 0.00000 -0.00014 -0.00014 -3.09832 D6 -0.99005 0.00000 0.00000 -0.00014 -0.00014 -0.99019 D7 3.06162 0.00000 0.00000 -0.00010 -0.00010 3.06152 D8 -1.01168 0.00000 0.00000 -0.00017 -0.00017 -1.01185 D9 1.09645 0.00000 0.00000 -0.00017 -0.00017 1.09628 D10 -0.63695 0.00000 0.00000 0.00053 0.00053 -0.63642 D11 -2.75783 0.00000 0.00000 0.00058 0.00058 -2.75725 D12 1.46819 0.00000 0.00000 0.00053 0.00053 1.46872 D13 -2.84557 0.00000 0.00000 0.00055 0.00055 -2.84502 D14 1.31675 0.00000 0.00000 0.00060 0.00060 1.31734 D15 -0.74042 0.00000 0.00000 0.00054 0.00054 -0.73987 D16 1.30412 0.00000 0.00000 0.00057 0.00057 1.30469 D17 -0.81676 0.00000 0.00000 0.00063 0.00063 -0.81613 D18 -2.87392 0.00000 0.00000 0.00057 0.00057 -2.87335 D19 -3.12265 0.00000 0.00000 0.00079 0.00079 -3.12185 D20 -1.01886 0.00000 0.00000 0.00081 0.00081 -1.01805 D21 1.06461 0.00000 0.00000 0.00082 0.00082 1.06543 D22 -0.90862 0.00001 0.00000 0.00076 0.00076 -0.90786 D23 1.19517 0.00001 0.00000 0.00077 0.00077 1.19594 D24 -3.00454 0.00001 0.00000 0.00078 0.00078 -3.00376 D25 1.15118 0.00000 0.00000 0.00078 0.00078 1.15196 D26 -3.02821 0.00000 0.00000 0.00079 0.00079 -3.02742 D27 -0.94474 0.00000 0.00000 0.00080 0.00080 -0.94394 D28 -3.01300 -0.00001 0.00000 0.00012 0.00012 -3.01288 D29 1.21515 -0.00001 0.00000 0.00010 0.00010 1.21524 D30 -0.91259 -0.00001 0.00000 0.00015 0.00015 -0.91244 D31 -1.59920 -0.00001 0.00000 -0.00137 -0.00137 -1.60057 D32 2.28561 0.00000 0.00000 -0.00141 -0.00141 2.28420 D33 2.58550 0.00000 0.00000 -0.00133 -0.00133 2.58417 D34 0.18713 0.00000 0.00000 -0.00137 -0.00137 0.18576 D35 0.55000 0.00000 0.00000 -0.00133 -0.00133 0.54867 D36 -1.84838 0.00000 0.00000 -0.00137 -0.00137 -1.84975 D37 -1.21149 0.00000 0.00000 0.00062 0.00062 -1.21087 D38 0.87994 0.00000 0.00000 0.00060 0.00060 0.88054 D39 2.92607 0.00001 0.00000 0.00057 0.00057 2.92664 D40 1.11128 0.00000 0.00000 -0.00016 -0.00016 1.11112 D41 -3.08398 0.00000 0.00000 -0.00013 -0.00013 -3.08411 D42 -0.96984 0.00000 0.00000 -0.00015 -0.00015 -0.96998 D43 -1.26610 0.00000 0.00000 -0.00019 -0.00019 -1.26629 D44 0.82183 0.00000 0.00000 -0.00016 -0.00016 0.82167 D45 2.93597 0.00000 0.00000 -0.00018 -0.00018 2.93580 D46 -0.94573 0.00000 0.00000 -0.00009 -0.00009 -0.94582 D47 -1.95164 -0.00001 0.00000 -0.00068 -0.00068 -1.95232 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.003571 0.001800 NO RMS Displacement 0.001015 0.001200 YES Predicted change in Energy=-2.050729D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.785719 -0.836048 -1.079087 2 1 0 -2.556314 -0.117662 -0.815999 3 1 0 -1.442573 -0.625134 -2.091825 4 1 0 -2.208848 -1.839636 -1.058638 5 6 0 -0.630853 -0.753742 -0.095052 6 6 0 0.102814 0.631856 -0.152956 7 1 0 0.114418 0.957862 -1.196949 8 6 0 1.512191 0.573155 0.382922 9 1 0 1.704723 -0.762291 0.391715 10 1 0 1.563055 0.804992 1.444671 11 6 0 2.597607 1.177142 -0.459336 12 1 0 2.436871 2.254999 -0.567602 13 1 0 3.578560 1.031021 -0.010710 14 1 0 2.606309 0.741765 -1.459089 15 6 0 -1.069467 -1.103016 1.317495 16 1 0 -0.251326 -1.026634 2.029266 17 1 0 -1.863953 -0.428738 1.630222 18 1 0 -1.444420 -2.125622 1.332740 19 8 0 0.308978 -1.697920 -0.623415 20 8 0 1.366573 -1.869211 0.256800 21 8 0 -0.526856 1.634976 0.640691 22 8 0 -1.777277 1.991490 0.052003 23 1 0 -1.595116 2.891444 -0.235400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085869 0.000000 3 H 1.089896 1.767959 0.000000 4 H 1.089332 1.773359 1.769086 0.000000 5 C 1.519477 2.152152 2.159289 2.144232 0.000000 6 C 2.564959 2.841190 2.779830 3.503186 1.568917 7 H 2.615822 2.904253 2.393929 3.639050 2.167762 8 C 3.872923 4.297368 4.036199 4.663238 2.565493 9 H 3.788387 4.475550 4.011514 4.310479 2.385777 10 H 4.502960 4.788645 4.856527 5.242887 3.100586 11 C 4.863185 5.326033 4.715535 5.706323 3.779414 12 H 5.257989 5.533815 5.066409 6.212073 4.322818 13 H 5.779521 6.293222 5.682047 6.544686 4.572926 14 H 4.682286 5.273031 4.319978 5.478113 3.817899 15 C 2.515530 2.780905 3.462808 2.736202 1.519758 16 H 3.471677 3.772895 4.308556 3.745399 2.175141 17 H 2.740871 2.561275 3.750969 3.056068 2.145398 18 H 2.756156 3.144089 3.738865 2.526822 2.140686 19 O 2.310458 3.277835 2.524882 2.559092 1.433152 20 O 3.576166 4.428077 3.867178 3.809841 2.314689 21 O 3.263178 3.051620 3.662414 4.217789 2.501620 22 O 3.045391 2.410155 3.399227 4.012144 2.978625 23 H 3.826531 3.211809 3.979436 4.841230 3.773179 6 7 8 9 10 6 C 0.000000 7 H 1.093772 0.000000 8 C 1.508959 2.144240 0.000000 9 H 2.192355 2.830520 1.349282 0.000000 10 H 2.171334 3.016633 1.087954 1.893452 0.000000 11 C 2.572003 2.599690 1.500775 2.298462 2.198644 12 H 2.873038 2.733574 2.141757 3.249671 2.629698 13 H 3.501482 3.662348 2.152781 2.624724 2.496293 14 H 2.825872 2.514942 2.149076 2.549611 3.086129 15 C 2.558564 3.459947 3.216821 2.944366 3.253743 16 H 2.763710 3.805319 2.894782 2.564679 2.643593 17 H 2.858803 3.718805 3.736027 3.792176 3.647040 18 H 3.493553 4.282193 4.114256 3.558272 4.200706 19 O 2.385726 2.723962 2.760112 1.963159 3.480554 20 O 2.832018 3.416668 2.449952 1.165256 2.932747 21 O 1.425696 2.060737 2.313357 3.284634 2.388092 22 O 2.329239 2.491341 3.597469 4.452307 3.808559 23 H 2.827632 2.754238 3.925830 4.963062 4.141251 11 12 13 14 15 11 C 0.000000 12 H 1.095140 0.000000 13 H 1.088524 1.764002 0.000000 14 H 1.090475 1.764464 1.768260 0.000000 15 C 4.669442 5.208095 5.284165 4.962254 0.000000 16 H 4.377920 4.973855 4.802444 4.843751 1.087110 17 H 5.181758 5.525392 5.868943 5.558521 1.087960 18 H 5.518856 6.153499 6.082728 5.694262 1.089286 19 O 3.678414 4.489611 4.302637 3.453714 2.453804 20 O 3.362821 4.339848 3.657293 3.361312 2.765216 21 O 3.343940 3.260073 4.200419 3.876032 2.872123 22 O 4.479313 4.267598 5.441638 4.802191 3.417372 23 H 4.535185 4.095404 5.502597 4.875501 4.317812 16 17 18 19 20 16 H 0.000000 17 H 1.765582 0.000000 18 H 1.765332 1.773109 0.000000 19 O 2.793077 3.378066 2.661555 0.000000 20 O 2.543456 3.794410 3.020774 1.386588 0.000000 21 O 3.014668 2.650645 3.932296 3.661253 4.001471 22 O 3.917546 2.890639 4.324545 4.291899 4.983046 23 H 4.720786 3.817909 5.258586 4.983813 5.628295 21 22 23 21 O 0.000000 22 O 1.427309 0.000000 23 H 1.867465 0.962134 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.713187 -0.964829 -1.110210 2 1 0 -2.527444 -0.284137 -0.880523 3 1 0 -1.361139 -0.759887 -2.121118 4 1 0 -2.080807 -1.989561 -1.072476 5 6 0 -0.585347 -0.794636 -0.106306 6 6 0 0.072041 0.627730 -0.185151 7 1 0 0.087441 0.928388 -1.236676 8 6 0 1.471044 0.660402 0.379366 9 1 0 1.736516 -0.661689 0.425868 10 1 0 1.486950 0.920460 1.435662 11 6 0 2.538904 1.303041 -0.456707 12 1 0 2.321413 2.367361 -0.595461 13 1 0 3.516850 1.222550 0.014491 14 1 0 2.592365 0.844630 -1.444703 15 6 0 -1.033415 -1.133258 1.305868 16 1 0 -0.235719 -0.994291 2.031248 17 1 0 -1.870128 -0.496713 1.585826 18 1 0 -1.351787 -2.174426 1.339822 19 8 0 0.415799 -1.697762 -0.592096 20 8 0 1.462648 -1.788626 0.312601 21 8 0 -0.628248 1.613359 0.570322 22 8 0 -1.883852 1.885492 -0.051460 23 1 0 -1.745521 2.786913 -0.358063 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4354479 1.2929105 0.8485115 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 621.4359932975 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 621.4202276170 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.55D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-15-ts68.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000076 0.000105 -0.000574 Ang= 0.07 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7583 S= 0.5042 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.136482660 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7583 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7583, 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 -0.000000553 0.000001562 -0.000000709 2 1 -0.000000900 0.000001728 0.000000316 3 1 -0.000000479 0.000002469 -0.000000880 4 1 -0.000000884 0.000001744 -0.000001705 5 6 -0.000001618 0.000001061 0.000000685 6 6 -0.000001425 -0.000002267 0.000001766 7 1 0.000000507 0.000002071 -0.000000255 8 6 -0.000000844 0.000000426 -0.000000434 9 1 -0.000000205 -0.000001692 0.000000402 10 1 0.000001185 -0.000003922 0.000000742 11 6 0.000000201 -0.000000244 0.000000255 12 1 0.000001157 -0.000000708 0.000001408 13 1 0.000000608 -0.000001918 0.000000693 14 1 0.000000271 -0.000000267 0.000000055 15 6 -0.000000919 -0.000000231 -0.000000934 16 1 -0.000000137 -0.000001460 -0.000000713 17 1 0.000000049 0.000000320 -0.000000301 18 1 -0.000000973 -0.000000504 -0.000001537 19 8 0.000000795 -0.000001314 -0.000000920 20 8 -0.000002216 0.000001314 -0.000002286 21 8 -0.000006778 0.000005859 -0.000004694 22 8 0.000011700 -0.000005698 0.000004300 23 1 0.000001457 0.000001671 0.000004747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011700 RMS 0.000002441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013035 RMS 0.000001559 Search for a saddle point. Step number 8 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21607 0.00049 0.00185 0.00232 0.00257 Eigenvalues --- 0.00570 0.00766 0.01171 0.02333 0.03032 Eigenvalues --- 0.03769 0.04307 0.04409 0.04456 0.04552 Eigenvalues --- 0.04677 0.05567 0.05654 0.06065 0.07001 Eigenvalues --- 0.07430 0.07886 0.09896 0.11309 0.11842 Eigenvalues --- 0.12176 0.12464 0.13258 0.14006 0.14166 Eigenvalues --- 0.14656 0.14726 0.15368 0.16061 0.17118 Eigenvalues --- 0.17836 0.18672 0.21680 0.22595 0.23315 Eigenvalues --- 0.25186 0.25962 0.27645 0.28215 0.29487 Eigenvalues --- 0.30038 0.31306 0.31670 0.32765 0.32973 Eigenvalues --- 0.33116 0.33265 0.33439 0.33511 0.33678 Eigenvalues --- 0.33706 0.34204 0.34361 0.40119 0.46513 Eigenvalues --- 0.48826 0.61259 1.10119 Eigenvectors required to have negative eigenvalues: R13 R20 A34 A14 A11 1 0.92367 -0.16305 -0.11101 -0.10488 -0.08989 D29 A18 D34 D46 A35 1 -0.08200 0.07481 0.06392 0.06160 -0.05467 RFO step: Lambda0=9.332951079D-13 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033910 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05200 0.00000 0.00000 0.00000 0.00000 2.05200 R2 2.05960 0.00000 0.00000 0.00000 0.00000 2.05961 R3 2.05854 0.00000 0.00000 0.00000 0.00000 2.05854 R4 2.87140 0.00000 0.00000 0.00001 0.00001 2.87140 R5 2.96482 0.00000 0.00000 0.00003 0.00003 2.96485 R6 2.87193 0.00000 0.00000 0.00000 0.00000 2.87192 R7 2.70826 0.00000 0.00000 0.00000 0.00000 2.70827 R8 2.06693 0.00000 0.00000 0.00000 0.00000 2.06693 R9 2.85152 0.00000 0.00000 0.00000 0.00000 2.85152 R10 2.69418 0.00000 0.00000 -0.00001 -0.00001 2.69417 R11 2.05594 0.00000 0.00000 0.00000 0.00000 2.05594 R12 2.83605 0.00000 0.00000 0.00000 0.00000 2.83606 R13 2.20201 0.00000 0.00000 0.00000 0.00000 2.20201 R14 2.06951 0.00000 0.00000 0.00000 0.00000 2.06951 R15 2.05701 0.00000 0.00000 0.00000 0.00000 2.05701 R16 2.06070 0.00000 0.00000 0.00000 0.00000 2.06070 R17 2.05434 0.00000 0.00000 0.00000 0.00000 2.05434 R18 2.05595 0.00000 0.00000 0.00000 0.00000 2.05595 R19 2.05845 0.00000 0.00000 0.00000 0.00000 2.05845 R20 2.62027 0.00000 0.00000 -0.00001 -0.00001 2.62026 R21 2.69722 -0.00001 0.00000 -0.00005 -0.00005 2.69717 R22 1.81817 0.00000 0.00000 -0.00001 -0.00001 1.81816 A1 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A2 1.90636 0.00000 0.00000 0.00000 0.00000 1.90636 A3 1.92477 0.00000 0.00000 0.00001 0.00001 1.92477 A4 1.89444 0.00000 0.00000 0.00000 0.00000 1.89443 A5 1.93049 0.00000 0.00000 0.00000 0.00000 1.93049 A6 1.91025 0.00000 0.00000 0.00000 0.00000 1.91024 A7 1.95989 0.00000 0.00000 0.00000 0.00000 1.95989 A8 1.94994 0.00000 0.00000 0.00001 0.00001 1.94995 A9 1.79669 0.00000 0.00000 -0.00001 -0.00001 1.79667 A10 1.95221 0.00000 0.00000 -0.00001 -0.00001 1.95220 A11 1.83544 0.00000 0.00000 0.00002 0.00002 1.83546 A12 1.96115 0.00000 0.00000 -0.00001 -0.00001 1.96115 A13 1.87907 0.00000 0.00000 0.00001 0.00001 1.87908 A14 1.97067 0.00000 0.00000 0.00002 0.00002 1.97070 A15 1.97612 0.00000 0.00000 -0.00001 -0.00001 1.97610 A16 1.91841 0.00000 0.00000 0.00001 0.00001 1.91842 A17 1.90320 0.00000 0.00000 -0.00001 -0.00001 1.90319 A18 1.81542 0.00000 0.00000 -0.00002 -0.00002 1.81540 A19 1.96271 0.00000 0.00000 0.00001 0.00001 1.96271 A20 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 A21 2.01321 0.00000 0.00000 0.00001 0.00001 2.01322 A22 1.92349 0.00000 0.00000 0.00001 0.00001 1.92350 A23 1.94598 0.00000 0.00000 0.00000 0.00000 1.94597 A24 1.93865 0.00000 0.00000 0.00000 0.00000 1.93865 A25 1.88087 0.00000 0.00000 0.00000 0.00000 1.88088 A26 1.87915 0.00000 0.00000 0.00000 0.00000 1.87915 A27 1.89343 0.00000 0.00000 0.00000 0.00000 1.89343 A28 1.95541 0.00000 0.00000 -0.00001 -0.00001 1.95540 A29 1.91292 0.00000 0.00000 0.00000 0.00000 1.91292 A30 1.90510 0.00000 0.00000 0.00000 0.00000 1.90509 A31 1.89424 0.00000 0.00000 0.00000 0.00000 1.89424 A32 1.89215 0.00000 0.00000 0.00001 0.00001 1.89215 A33 1.90333 0.00000 0.00000 0.00001 0.00001 1.90333 A34 1.92574 0.00000 0.00000 0.00000 0.00000 1.92573 A35 1.74923 0.00000 0.00000 -0.00001 -0.00001 1.74922 A36 1.91035 0.00000 0.00000 -0.00003 -0.00003 1.91032 A37 1.76295 0.00000 0.00000 -0.00002 -0.00002 1.76293 D1 -1.12403 0.00000 0.00000 -0.00006 -0.00006 -1.12409 D2 1.08579 0.00000 0.00000 -0.00006 -0.00006 1.08573 D3 -3.08927 0.00000 0.00000 -0.00007 -0.00007 -3.08934 D4 0.97505 0.00000 0.00000 -0.00005 -0.00005 0.97500 D5 -3.09832 0.00000 0.00000 -0.00006 -0.00006 -3.09837 D6 -0.99019 0.00000 0.00000 -0.00007 -0.00007 -0.99025 D7 3.06152 0.00000 0.00000 -0.00006 -0.00006 3.06146 D8 -1.01185 0.00000 0.00000 -0.00007 -0.00007 -1.01191 D9 1.09628 0.00000 0.00000 -0.00008 -0.00008 1.09621 D10 -0.63642 0.00000 0.00000 0.00027 0.00027 -0.63615 D11 -2.75725 0.00000 0.00000 0.00024 0.00024 -2.75701 D12 1.46872 0.00000 0.00000 0.00026 0.00026 1.46898 D13 -2.84502 0.00000 0.00000 0.00026 0.00026 -2.84476 D14 1.31734 0.00000 0.00000 0.00023 0.00023 1.31758 D15 -0.73987 0.00000 0.00000 0.00025 0.00025 -0.73962 D16 1.30469 0.00000 0.00000 0.00026 0.00026 1.30496 D17 -0.81613 0.00000 0.00000 0.00023 0.00023 -0.81590 D18 -2.87335 0.00000 0.00000 0.00025 0.00025 -2.87309 D19 -3.12185 0.00000 0.00000 0.00004 0.00004 -3.12182 D20 -1.01805 0.00000 0.00000 0.00003 0.00003 -1.01802 D21 1.06543 0.00000 0.00000 0.00004 0.00004 1.06547 D22 -0.90786 0.00000 0.00000 0.00004 0.00004 -0.90782 D23 1.19594 0.00000 0.00000 0.00003 0.00003 1.19597 D24 -3.00376 0.00000 0.00000 0.00004 0.00004 -3.00372 D25 1.15196 0.00000 0.00000 0.00005 0.00005 1.15201 D26 -3.02742 0.00000 0.00000 0.00004 0.00004 -3.02738 D27 -0.94394 0.00000 0.00000 0.00005 0.00005 -0.94389 D28 -3.01288 0.00000 0.00000 -0.00001 -0.00001 -3.01289 D29 1.21524 0.00000 0.00000 -0.00002 -0.00002 1.21522 D30 -0.91244 0.00000 0.00000 -0.00001 -0.00001 -0.91245 D31 -1.60057 0.00000 0.00000 -0.00025 -0.00025 -1.60082 D32 2.28420 0.00000 0.00000 -0.00028 -0.00028 2.28392 D33 2.58417 0.00000 0.00000 -0.00028 -0.00028 2.58389 D34 0.18576 0.00000 0.00000 -0.00031 -0.00031 0.18545 D35 0.54867 0.00000 0.00000 -0.00026 -0.00026 0.54840 D36 -1.84975 0.00000 0.00000 -0.00029 -0.00029 -1.85004 D37 -1.21087 0.00000 0.00000 0.00028 0.00028 -1.21059 D38 0.88054 0.00000 0.00000 0.00028 0.00028 0.88082 D39 2.92664 0.00000 0.00000 0.00027 0.00027 2.92691 D40 1.11112 0.00000 0.00000 -0.00001 -0.00001 1.11111 D41 -3.08411 0.00000 0.00000 0.00000 0.00000 -3.08411 D42 -0.96998 0.00000 0.00000 -0.00001 -0.00001 -0.96999 D43 -1.26629 0.00000 0.00000 -0.00003 -0.00003 -1.26632 D44 0.82167 0.00000 0.00000 -0.00003 -0.00003 0.82165 D45 2.93580 0.00000 0.00000 -0.00003 -0.00003 2.93576 D46 -0.94582 0.00000 0.00000 -0.00008 -0.00008 -0.94591 D47 -1.95232 0.00000 0.00000 -0.00076 -0.00076 -1.95308 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001860 0.001800 NO RMS Displacement 0.000339 0.001200 YES Predicted change in Energy=-2.721421D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.785525 -0.836067 -1.079282 2 1 0 -2.556202 -0.117719 -0.816327 3 1 0 -1.442225 -0.625148 -2.091968 4 1 0 -2.208603 -1.839678 -1.058894 5 6 0 -0.630818 -0.753695 -0.095062 6 6 0 0.102846 0.631922 -0.152918 7 1 0 0.114375 0.958014 -1.196887 8 6 0 1.512256 0.573232 0.382880 9 1 0 1.704731 -0.762213 0.391953 10 1 0 1.563212 0.805255 1.444583 11 6 0 2.597657 1.176972 -0.459576 12 1 0 2.436992 2.254817 -0.568063 13 1 0 3.578628 1.030873 -0.010982 14 1 0 2.606263 0.741381 -1.459238 15 6 0 -1.069640 -1.102891 1.317439 16 1 0 -0.251609 -1.026419 2.029327 17 1 0 -1.864201 -0.428624 1.629997 18 1 0 -1.444548 -2.125514 1.332694 19 8 0 0.309090 -1.697909 -0.623228 20 8 0 1.366552 -1.869138 0.257149 21 8 0 -0.526786 1.634969 0.640844 22 8 0 -1.777392 1.991208 0.052443 23 1 0 -1.595675 2.891422 -0.234415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085869 0.000000 3 H 1.089896 1.767961 0.000000 4 H 1.089333 1.773360 1.769084 0.000000 5 C 1.519481 2.152159 2.159291 2.144233 0.000000 6 C 2.564973 2.841233 2.779818 3.503197 1.568931 7 H 2.615756 2.904136 2.393863 3.639004 2.167782 8 C 3.872906 4.297424 4.036081 4.663221 2.565527 9 H 3.788387 4.475585 4.011481 4.310460 2.385801 10 H 4.503096 4.788858 4.856532 5.243057 3.100742 11 C 4.862987 5.325951 4.715187 5.706093 3.779338 12 H 5.257809 5.533764 5.066045 6.211872 4.322769 13 H 5.779348 6.293169 5.681714 6.544480 4.572875 14 H 4.681934 5.272800 4.319491 5.477688 3.817711 15 C 2.515543 2.780897 3.462818 2.736246 1.519757 16 H 3.471683 3.772881 4.308556 3.745440 2.175134 17 H 2.740875 2.561256 3.750961 3.056112 2.145399 18 H 2.756187 3.144090 3.738905 2.526890 2.140685 19 O 2.310448 3.277832 2.524899 2.559038 1.433153 20 O 3.576153 4.428071 3.867181 3.809798 2.314682 21 O 3.263323 3.051851 3.662570 4.217913 2.501619 22 O 3.045382 2.410161 3.399434 4.012069 2.978402 23 H 3.826750 3.211878 3.979990 4.841358 3.773227 6 7 8 9 10 6 C 0.000000 7 H 1.093773 0.000000 8 C 1.508960 2.144246 0.000000 9 H 2.192381 2.830694 1.349276 0.000000 10 H 2.171341 3.016592 1.087954 1.893414 0.000000 11 C 2.572003 2.599665 1.500777 2.298447 2.198653 12 H 2.873042 2.733435 2.141765 3.249663 2.629728 13 H 3.501481 3.662339 2.152779 2.624691 2.496293 14 H 2.825871 2.515007 2.149075 2.549601 3.086132 15 C 2.558564 3.459921 3.216982 2.944439 3.254089 16 H 2.763680 3.805309 2.894976 2.564773 2.643961 17 H 2.858814 3.718710 3.736238 3.792270 3.647464 18 H 3.493554 4.282191 4.114373 3.558306 4.201017 19 O 2.385758 2.724138 2.760063 1.963144 3.480589 20 O 2.832033 3.416864 2.449941 1.165255 2.932755 21 O 1.425692 2.060730 2.313335 3.284524 2.387993 22 O 2.329190 2.491404 3.597446 4.452165 3.808434 23 H 2.827889 2.754757 3.926103 4.963272 4.141218 11 12 13 14 15 11 C 0.000000 12 H 1.095140 0.000000 13 H 1.088525 1.764005 0.000000 14 H 1.090476 1.764464 1.768260 0.000000 15 C 4.669543 5.208242 5.284321 4.962211 0.000000 16 H 4.378115 4.974085 4.802710 4.843824 1.087110 17 H 5.181934 5.525630 5.869185 5.558537 1.087960 18 H 5.518883 6.153578 6.082807 5.694123 1.089287 19 O 3.678215 4.489438 4.302438 3.453412 2.453799 20 O 3.362753 4.339795 3.657217 3.361202 2.765209 21 O 3.344074 3.260314 4.200504 3.876188 2.871994 22 O 4.479531 4.267967 5.441803 4.802465 3.416807 23 H 4.535865 4.096216 5.503179 4.876386 4.317349 16 17 18 19 20 16 H 0.000000 17 H 1.765582 0.000000 18 H 1.765336 1.773114 0.000000 19 O 2.793086 3.378062 2.661526 0.000000 20 O 2.543468 3.794411 3.020729 1.386582 0.000000 21 O 3.014398 2.650570 3.932197 3.661235 4.001339 22 O 3.916907 2.889948 4.324028 4.291797 4.982826 23 H 4.720225 3.817177 5.258166 4.984101 5.628441 21 22 23 21 O 0.000000 22 O 1.427283 0.000000 23 H 1.867425 0.962130 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.712854 -0.964995 -1.110558 2 1 0 -2.527246 -0.284384 -0.881111 3 1 0 -1.360582 -0.760076 -2.121393 4 1 0 -2.080364 -1.989769 -1.072856 5 6 0 -0.585275 -0.794620 -0.106388 6 6 0 0.072032 0.627800 -0.185210 7 1 0 0.087423 0.928483 -1.236729 8 6 0 1.471019 0.660595 0.379343 9 1 0 1.736502 -0.661474 0.426221 10 1 0 1.486904 0.920903 1.435577 11 6 0 2.538915 1.302997 -0.456868 12 1 0 2.321451 2.367283 -0.595920 13 1 0 3.516845 1.222610 0.014384 14 1 0 2.592400 0.844318 -1.444739 15 6 0 -1.033654 -1.133123 1.305715 16 1 0 -0.236143 -0.993984 2.031267 17 1 0 -1.870499 -0.496630 1.585397 18 1 0 -1.351923 -2.174322 1.339712 19 8 0 0.416038 -1.697743 -0.591844 20 8 0 1.462677 -1.788436 0.313104 21 8 0 -0.628338 1.613363 0.570267 22 8 0 -1.884080 1.885110 -0.051346 23 1 0 -1.746245 2.786770 -0.357459 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4354990 1.2928903 0.8485423 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 621.4393805285 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 621.4236150503 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.55D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-15-ts68.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000030 0.000039 -0.000034 Ang= 0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7583 S= 0.5042 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.136482651 A.U. after 7 cycles NFock= 7 Conv=0.77D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7583 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7583, 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 -0.000000282 0.000001886 -0.000000659 2 1 -0.000000368 0.000001891 0.000000561 3 1 -0.000000453 0.000002084 -0.000000393 4 1 -0.000001189 0.000002210 -0.000001310 5 6 0.000000353 -0.000000075 -0.000000821 6 6 -0.000001169 0.000000944 0.000003537 7 1 0.000000486 0.000000815 0.000000124 8 6 0.000000222 -0.000000539 0.000000646 9 1 -0.000000727 -0.000002394 -0.000001688 10 1 0.000000251 -0.000001584 0.000000184 11 6 0.000000622 -0.000001664 0.000000723 12 1 0.000000824 -0.000001010 0.000001631 13 1 0.000000430 -0.000001813 0.000000348 14 1 0.000000201 -0.000000132 0.000000303 15 6 -0.000000200 -0.000000432 -0.000000782 16 1 -0.000000658 -0.000001594 -0.000000906 17 1 0.000000020 -0.000000469 -0.000000175 18 1 -0.000001039 -0.000000096 -0.000001621 19 8 -0.000002057 0.000000918 -0.000001577 20 8 0.000000569 0.000000664 -0.000001265 21 8 0.000008405 -0.000004054 0.000003007 22 8 -0.000005065 0.000002325 -0.000001617 23 1 0.000000826 0.000002120 0.000001749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008405 RMS 0.000001778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008004 RMS 0.000000969 Search for a saddle point. Step number 9 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21620 0.00041 0.00185 0.00228 0.00258 Eigenvalues --- 0.00525 0.00787 0.01179 0.02332 0.03034 Eigenvalues --- 0.03773 0.04307 0.04409 0.04456 0.04552 Eigenvalues --- 0.04678 0.05567 0.05654 0.06065 0.07001 Eigenvalues --- 0.07429 0.07886 0.09896 0.11310 0.11842 Eigenvalues --- 0.12176 0.12464 0.13258 0.14005 0.14166 Eigenvalues --- 0.14655 0.14726 0.15366 0.16065 0.17134 Eigenvalues --- 0.17836 0.18673 0.21690 0.22603 0.23318 Eigenvalues --- 0.25184 0.25970 0.27646 0.28220 0.29513 Eigenvalues --- 0.30042 0.31313 0.31671 0.32764 0.32973 Eigenvalues --- 0.33115 0.33266 0.33439 0.33510 0.33678 Eigenvalues --- 0.33707 0.34204 0.34363 0.40152 0.46511 Eigenvalues --- 0.48824 0.61239 1.10135 Eigenvectors required to have negative eigenvalues: R13 R20 A34 A14 A11 1 0.92373 -0.16311 -0.11093 -0.10483 -0.08981 D29 A18 D34 D46 A35 1 -0.08170 0.07471 0.06514 0.06160 -0.05496 RFO step: Lambda0=4.674344245D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022933 RMS(Int)= 0.00000001 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 2.05200 0.00000 0.00000 0.00000 0.00000 2.05200 R2 2.05961 0.00000 0.00000 0.00000 0.00000 2.05960 R3 2.05854 0.00000 0.00000 0.00000 0.00000 2.05854 R4 2.87140 0.00000 0.00000 0.00000 0.00000 2.87140 R5 2.96485 0.00000 0.00000 -0.00002 -0.00002 2.96483 R6 2.87192 0.00000 0.00000 0.00000 0.00000 2.87192 R7 2.70827 0.00000 0.00000 0.00000 0.00000 2.70827 R8 2.06693 0.00000 0.00000 0.00000 0.00000 2.06693 R9 2.85152 0.00000 0.00000 0.00000 0.00000 2.85152 R10 2.69417 0.00000 0.00000 0.00000 0.00000 2.69417 R11 2.05594 0.00000 0.00000 0.00000 0.00000 2.05594 R12 2.83606 0.00000 0.00000 0.00000 0.00000 2.83606 R13 2.20201 0.00000 0.00000 0.00000 0.00000 2.20202 R14 2.06951 0.00000 0.00000 0.00000 0.00000 2.06951 R15 2.05701 0.00000 0.00000 0.00000 0.00000 2.05701 R16 2.06070 0.00000 0.00000 0.00000 0.00000 2.06070 R17 2.05434 0.00000 0.00000 0.00000 0.00000 2.05434 R18 2.05595 0.00000 0.00000 0.00000 0.00000 2.05595 R19 2.05845 0.00000 0.00000 0.00000 0.00000 2.05845 R20 2.62026 0.00000 0.00000 0.00001 0.00001 2.62027 R21 2.69717 0.00001 0.00000 0.00002 0.00002 2.69719 R22 1.81816 0.00000 0.00000 0.00000 0.00000 1.81816 A1 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A2 1.90636 0.00000 0.00000 0.00000 0.00000 1.90636 A3 1.92477 0.00000 0.00000 0.00000 0.00000 1.92478 A4 1.89443 0.00000 0.00000 0.00000 0.00000 1.89444 A5 1.93049 0.00000 0.00000 0.00001 0.00001 1.93050 A6 1.91024 0.00000 0.00000 0.00000 0.00000 1.91024 A7 1.95989 0.00000 0.00000 0.00000 0.00000 1.95990 A8 1.94995 0.00000 0.00000 -0.00001 -0.00001 1.94994 A9 1.79667 0.00000 0.00000 0.00001 0.00001 1.79668 A10 1.95220 0.00000 0.00000 0.00001 0.00001 1.95221 A11 1.83546 0.00000 0.00000 -0.00002 -0.00002 1.83545 A12 1.96115 0.00000 0.00000 0.00000 0.00000 1.96115 A13 1.87908 0.00000 0.00000 0.00000 0.00000 1.87908 A14 1.97070 0.00000 0.00000 -0.00002 -0.00002 1.97068 A15 1.97610 0.00000 0.00000 0.00001 0.00001 1.97611 A16 1.91842 0.00000 0.00000 0.00000 0.00000 1.91841 A17 1.90319 0.00000 0.00000 0.00000 0.00000 1.90319 A18 1.81540 0.00000 0.00000 0.00001 0.00001 1.81541 A19 1.96271 0.00000 0.00000 0.00000 0.00000 1.96271 A20 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 A21 2.01322 0.00000 0.00000 -0.00001 -0.00001 2.01322 A22 1.92350 0.00000 0.00000 -0.00001 -0.00001 1.92349 A23 1.94597 0.00000 0.00000 0.00000 0.00000 1.94597 A24 1.93865 0.00000 0.00000 0.00000 0.00000 1.93865 A25 1.88088 0.00000 0.00000 0.00000 0.00000 1.88087 A26 1.87915 0.00000 0.00000 0.00000 0.00000 1.87915 A27 1.89343 0.00000 0.00000 0.00000 0.00000 1.89343 A28 1.95540 0.00000 0.00000 0.00000 0.00000 1.95540 A29 1.91292 0.00000 0.00000 0.00000 0.00000 1.91292 A30 1.90509 0.00000 0.00000 0.00000 0.00000 1.90510 A31 1.89424 0.00000 0.00000 0.00000 0.00000 1.89424 A32 1.89215 0.00000 0.00000 0.00000 0.00000 1.89215 A33 1.90333 0.00000 0.00000 0.00000 0.00000 1.90333 A34 1.92573 0.00000 0.00000 0.00000 0.00000 1.92574 A35 1.74922 0.00000 0.00000 0.00001 0.00001 1.74923 A36 1.91032 0.00000 0.00000 0.00000 0.00000 1.91032 A37 1.76293 0.00000 0.00000 0.00000 0.00000 1.76293 D1 -1.12409 0.00000 0.00000 -0.00008 -0.00008 -1.12417 D2 1.08573 0.00000 0.00000 -0.00007 -0.00007 1.08565 D3 -3.08934 0.00000 0.00000 -0.00007 -0.00007 -3.08941 D4 0.97500 0.00000 0.00000 -0.00008 -0.00008 0.97492 D5 -3.09837 0.00000 0.00000 -0.00007 -0.00007 -3.09844 D6 -0.99025 0.00000 0.00000 -0.00006 -0.00006 -0.99032 D7 3.06146 0.00000 0.00000 -0.00008 -0.00008 3.06138 D8 -1.01191 0.00000 0.00000 -0.00006 -0.00006 -1.01198 D9 1.09621 0.00000 0.00000 -0.00006 -0.00006 1.09615 D10 -0.63615 0.00000 0.00000 -0.00019 -0.00019 -0.63634 D11 -2.75701 0.00000 0.00000 -0.00018 -0.00018 -2.75719 D12 1.46898 0.00000 0.00000 -0.00019 -0.00019 1.46879 D13 -2.84476 0.00000 0.00000 -0.00019 -0.00019 -2.84495 D14 1.31758 0.00000 0.00000 -0.00018 -0.00018 1.31740 D15 -0.73962 0.00000 0.00000 -0.00019 -0.00019 -0.73981 D16 1.30496 0.00000 0.00000 -0.00019 -0.00019 1.30476 D17 -0.81590 0.00000 0.00000 -0.00018 -0.00018 -0.81608 D18 -2.87309 0.00000 0.00000 -0.00019 -0.00019 -2.87328 D19 -3.12182 0.00000 0.00000 -0.00008 -0.00008 -3.12190 D20 -1.01802 0.00000 0.00000 -0.00008 -0.00008 -1.01810 D21 1.06547 0.00000 0.00000 -0.00008 -0.00008 1.06539 D22 -0.90782 0.00000 0.00000 -0.00007 -0.00007 -0.90790 D23 1.19597 0.00000 0.00000 -0.00007 -0.00007 1.19590 D24 -3.00372 0.00000 0.00000 -0.00007 -0.00007 -3.00380 D25 1.15201 0.00000 0.00000 -0.00008 -0.00008 1.15193 D26 -3.02738 0.00000 0.00000 -0.00008 -0.00008 -3.02746 D27 -0.94389 0.00000 0.00000 -0.00008 -0.00008 -0.94397 D28 -3.01289 0.00000 0.00000 0.00000 0.00000 -3.01290 D29 1.21522 0.00000 0.00000 0.00000 0.00000 1.21522 D30 -0.91245 0.00000 0.00000 -0.00001 -0.00001 -0.91246 D31 -1.60082 0.00000 0.00000 0.00026 0.00026 -1.60056 D32 2.28392 0.00000 0.00000 0.00027 0.00027 2.28419 D33 2.58389 0.00000 0.00000 0.00027 0.00027 2.58417 D34 0.18545 0.00000 0.00000 0.00028 0.00028 0.18573 D35 0.54840 0.00000 0.00000 0.00027 0.00027 0.54867 D36 -1.85004 0.00000 0.00000 0.00028 0.00028 -1.84976 D37 -1.21059 0.00000 0.00000 -0.00016 -0.00016 -1.21075 D38 0.88082 0.00000 0.00000 -0.00016 -0.00016 0.88066 D39 2.92691 0.00000 0.00000 -0.00016 -0.00016 2.92676 D40 1.11111 0.00000 0.00000 -0.00001 -0.00001 1.11110 D41 -3.08411 0.00000 0.00000 -0.00001 -0.00001 -3.08412 D42 -0.96999 0.00000 0.00000 0.00000 0.00000 -0.97000 D43 -1.26632 0.00000 0.00000 0.00000 0.00000 -1.26632 D44 0.82165 0.00000 0.00000 -0.00001 -0.00001 0.82164 D45 2.93576 0.00000 0.00000 0.00000 0.00000 2.93576 D46 -0.94591 0.00000 0.00000 0.00006 0.00006 -0.94585 D47 -1.95308 0.00000 0.00000 0.00000 0.00000 -1.95308 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000816 0.001800 YES RMS Displacement 0.000229 0.001200 YES Predicted change in Energy=-4.628837D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0859 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0899 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0893 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5195 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5689 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5198 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4332 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0938 -DE/DX = 0.0 ! ! R9 R(6,8) 1.509 -DE/DX = 0.0 ! ! R10 R(6,21) 1.4257 -DE/DX = 0.0 ! ! R11 R(8,10) 1.088 -DE/DX = 0.0 ! ! R12 R(8,11) 1.5008 -DE/DX = 0.0 ! ! R13 R(9,20) 1.1653 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0951 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0885 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0905 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0871 -DE/DX = 0.0 ! ! R18 R(15,17) 1.088 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0893 -DE/DX = 0.0 ! ! R20 R(19,20) 1.3866 -DE/DX = 0.0 ! ! R21 R(21,22) 1.4273 -DE/DX = 0.0 ! ! R22 R(22,23) 0.9621 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.6954 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.2265 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.2815 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.5431 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.609 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.449 -DE/DX = 0.0 ! ! A7 A(1,5,6) 112.2936 -DE/DX = 0.0 ! ! A8 A(1,5,15) 111.7241 -DE/DX = 0.0 ! ! A9 A(1,5,19) 102.9418 -DE/DX = 0.0 ! ! A10 A(6,5,15) 111.8527 -DE/DX = 0.0 ! ! A11 A(6,5,19) 105.1643 -DE/DX = 0.0 ! ! A12 A(15,5,19) 112.3654 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.6635 -DE/DX = 0.0 ! ! A14 A(5,6,8) 112.9126 -DE/DX = 0.0 ! ! A15 A(5,6,21) 113.2224 -DE/DX = 0.0 ! ! A16 A(7,6,8) 109.9171 -DE/DX = 0.0 ! ! A17 A(7,6,21) 109.0447 -DE/DX = 0.0 ! ! A18 A(8,6,21) 104.0146 -DE/DX = 0.0 ! ! A19 A(6,8,10) 112.4553 -DE/DX = 0.0 ! ! A20 A(6,8,11) 117.4223 -DE/DX = 0.0 ! ! A21 A(10,8,11) 115.3493 -DE/DX = 0.0 ! ! A22 A(8,11,12) 110.2085 -DE/DX = 0.0 ! ! A23 A(8,11,13) 111.4959 -DE/DX = 0.0 ! ! A24 A(8,11,14) 111.0764 -DE/DX = 0.0 ! ! A25 A(12,11,13) 107.7663 -DE/DX = 0.0 ! ! A26 A(12,11,14) 107.6672 -DE/DX = 0.0 ! ! A27 A(13,11,14) 108.4856 -DE/DX = 0.0 ! ! A28 A(5,15,16) 112.0361 -DE/DX = 0.0 ! ! A29 A(5,15,17) 109.6023 -DE/DX = 0.0 ! ! A30 A(5,15,18) 109.1538 -DE/DX = 0.0 ! ! A31 A(16,15,17) 108.5317 -DE/DX = 0.0 ! ! A32 A(16,15,18) 108.4125 -DE/DX = 0.0 ! ! A33 A(17,15,18) 109.0529 -DE/DX = 0.0 ! ! A34 A(5,19,20) 110.3364 -DE/DX = 0.0 ! ! A35 A(9,20,19) 100.2228 -DE/DX = 0.0 ! ! A36 A(6,21,22) 109.4535 -DE/DX = 0.0 ! ! A37 A(21,22,23) 101.0084 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -64.4054 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 62.2075 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) -177.0061 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 55.8633 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) -177.5238 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) -56.7374 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 175.4087 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) -57.9784 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) 62.808 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) -36.4488 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) -157.9648 -DE/DX = 0.0 ! ! D12 D(1,5,6,21) 84.1665 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -162.9925 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 75.4916 -DE/DX = 0.0 ! ! D15 D(15,5,6,21) -42.3771 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 74.7685 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -46.7474 -DE/DX = 0.0 ! ! D18 D(19,5,6,21) -164.6161 -DE/DX = 0.0 ! ! D19 D(1,5,15,16) -178.867 -DE/DX = 0.0 ! ! D20 D(1,5,15,17) -58.3285 -DE/DX = 0.0 ! ! D21 D(1,5,15,18) 61.0468 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) -52.0145 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 68.524 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -172.1008 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 66.0054 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) -173.4561 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -54.0809 -DE/DX = 0.0 ! ! D28 D(1,5,19,20) -172.6261 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 69.6272 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -52.2794 -DE/DX = 0.0 ! ! D31 D(5,6,8,10) -91.7203 -DE/DX = 0.0 ! ! D32 D(5,6,8,11) 130.859 -DE/DX = 0.0 ! ! D33 D(7,6,8,10) 148.0463 -DE/DX = 0.0 ! ! D34 D(7,6,8,11) 10.6256 -DE/DX = 0.0 ! ! D35 D(21,6,8,10) 31.4212 -DE/DX = 0.0 ! ! D36 D(21,6,8,11) -105.9995 -DE/DX = 0.0 ! ! D37 D(5,6,21,22) -69.3615 -DE/DX = 0.0 ! ! D38 D(7,6,21,22) 50.4672 -DE/DX = 0.0 ! ! D39 D(8,6,21,22) 167.6998 -DE/DX = 0.0 ! ! D40 D(6,8,11,12) 63.6619 -DE/DX = 0.0 ! ! D41 D(6,8,11,13) -176.7063 -DE/DX = 0.0 ! ! D42 D(6,8,11,14) -55.5764 -DE/DX = 0.0 ! ! D43 D(10,8,11,12) -72.5549 -DE/DX = 0.0 ! ! D44 D(10,8,11,13) 47.0769 -DE/DX = 0.0 ! ! D45 D(10,8,11,14) 168.2067 -DE/DX = 0.0 ! ! D46 D(5,19,20,9) -54.1965 -DE/DX = 0.0 ! ! D47 D(6,21,22,23) -111.9033 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.785525 -0.836067 -1.079282 2 1 0 -2.556202 -0.117719 -0.816327 3 1 0 -1.442225 -0.625148 -2.091968 4 1 0 -2.208603 -1.839678 -1.058894 5 6 0 -0.630818 -0.753695 -0.095062 6 6 0 0.102846 0.631922 -0.152918 7 1 0 0.114375 0.958014 -1.196887 8 6 0 1.512256 0.573232 0.382880 9 1 0 1.704731 -0.762213 0.391953 10 1 0 1.563212 0.805255 1.444583 11 6 0 2.597657 1.176972 -0.459576 12 1 0 2.436992 2.254817 -0.568063 13 1 0 3.578628 1.030873 -0.010982 14 1 0 2.606263 0.741381 -1.459238 15 6 0 -1.069640 -1.102891 1.317439 16 1 0 -0.251609 -1.026419 2.029327 17 1 0 -1.864201 -0.428624 1.629997 18 1 0 -1.444548 -2.125514 1.332694 19 8 0 0.309090 -1.697909 -0.623228 20 8 0 1.366552 -1.869138 0.257149 21 8 0 -0.526786 1.634969 0.640844 22 8 0 -1.777392 1.991208 0.052443 23 1 0 -1.595675 2.891422 -0.234415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085869 0.000000 3 H 1.089896 1.767961 0.000000 4 H 1.089333 1.773360 1.769084 0.000000 5 C 1.519481 2.152159 2.159291 2.144233 0.000000 6 C 2.564973 2.841233 2.779818 3.503197 1.568931 7 H 2.615756 2.904136 2.393863 3.639004 2.167782 8 C 3.872906 4.297424 4.036081 4.663221 2.565527 9 H 3.788387 4.475585 4.011481 4.310460 2.385801 10 H 4.503096 4.788858 4.856532 5.243057 3.100742 11 C 4.862987 5.325951 4.715187 5.706093 3.779338 12 H 5.257809 5.533764 5.066045 6.211872 4.322769 13 H 5.779348 6.293169 5.681714 6.544480 4.572875 14 H 4.681934 5.272800 4.319491 5.477688 3.817711 15 C 2.515543 2.780897 3.462818 2.736246 1.519757 16 H 3.471683 3.772881 4.308556 3.745440 2.175134 17 H 2.740875 2.561256 3.750961 3.056112 2.145399 18 H 2.756187 3.144090 3.738905 2.526890 2.140685 19 O 2.310448 3.277832 2.524899 2.559038 1.433153 20 O 3.576153 4.428071 3.867181 3.809798 2.314682 21 O 3.263323 3.051851 3.662570 4.217913 2.501619 22 O 3.045382 2.410161 3.399434 4.012069 2.978402 23 H 3.826750 3.211878 3.979990 4.841358 3.773227 6 7 8 9 10 6 C 0.000000 7 H 1.093773 0.000000 8 C 1.508960 2.144246 0.000000 9 H 2.192381 2.830694 1.349276 0.000000 10 H 2.171341 3.016592 1.087954 1.893414 0.000000 11 C 2.572003 2.599665 1.500777 2.298447 2.198653 12 H 2.873042 2.733435 2.141765 3.249663 2.629728 13 H 3.501481 3.662339 2.152779 2.624691 2.496293 14 H 2.825871 2.515007 2.149075 2.549601 3.086132 15 C 2.558564 3.459921 3.216982 2.944439 3.254089 16 H 2.763680 3.805309 2.894976 2.564773 2.643961 17 H 2.858814 3.718710 3.736238 3.792270 3.647464 18 H 3.493554 4.282191 4.114373 3.558306 4.201017 19 O 2.385758 2.724138 2.760063 1.963144 3.480589 20 O 2.832033 3.416864 2.449941 1.165255 2.932755 21 O 1.425692 2.060730 2.313335 3.284524 2.387993 22 O 2.329190 2.491404 3.597446 4.452165 3.808434 23 H 2.827889 2.754757 3.926103 4.963272 4.141218 11 12 13 14 15 11 C 0.000000 12 H 1.095140 0.000000 13 H 1.088525 1.764005 0.000000 14 H 1.090476 1.764464 1.768260 0.000000 15 C 4.669543 5.208242 5.284321 4.962211 0.000000 16 H 4.378115 4.974085 4.802710 4.843824 1.087110 17 H 5.181934 5.525630 5.869185 5.558537 1.087960 18 H 5.518883 6.153578 6.082807 5.694123 1.089287 19 O 3.678215 4.489438 4.302438 3.453412 2.453799 20 O 3.362753 4.339795 3.657217 3.361202 2.765209 21 O 3.344074 3.260314 4.200504 3.876188 2.871994 22 O 4.479531 4.267967 5.441803 4.802465 3.416807 23 H 4.535865 4.096216 5.503179 4.876386 4.317349 16 17 18 19 20 16 H 0.000000 17 H 1.765582 0.000000 18 H 1.765336 1.773114 0.000000 19 O 2.793086 3.378062 2.661526 0.000000 20 O 2.543468 3.794411 3.020729 1.386582 0.000000 21 O 3.014398 2.650570 3.932197 3.661235 4.001339 22 O 3.916907 2.889948 4.324028 4.291797 4.982826 23 H 4.720225 3.817177 5.258166 4.984101 5.628441 21 22 23 21 O 0.000000 22 O 1.427283 0.000000 23 H 1.867425 0.962130 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.712854 -0.964995 -1.110558 2 1 0 -2.527246 -0.284384 -0.881111 3 1 0 -1.360582 -0.760076 -2.121393 4 1 0 -2.080364 -1.989769 -1.072856 5 6 0 -0.585275 -0.794620 -0.106388 6 6 0 0.072032 0.627800 -0.185210 7 1 0 0.087423 0.928483 -1.236729 8 6 0 1.471019 0.660595 0.379343 9 1 0 1.736502 -0.661474 0.426221 10 1 0 1.486904 0.920903 1.435577 11 6 0 2.538915 1.302997 -0.456868 12 1 0 2.321451 2.367283 -0.595920 13 1 0 3.516845 1.222610 0.014384 14 1 0 2.592400 0.844318 -1.444739 15 6 0 -1.033654 -1.133123 1.305715 16 1 0 -0.236143 -0.993984 2.031267 17 1 0 -1.870499 -0.496630 1.585397 18 1 0 -1.351923 -2.174322 1.339712 19 8 0 0.416038 -1.697743 -0.591844 20 8 0 1.462677 -1.788436 0.313104 21 8 0 -0.628338 1.613363 0.570267 22 8 0 -1.884080 1.885110 -0.051346 23 1 0 -1.746245 2.786770 -0.357459 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4354990 1.2928903 0.8485423 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.32853 -19.32276 -19.31755 -19.30804 -10.35671 Alpha occ. eigenvalues -- -10.35652 -10.31879 -10.29439 -10.27641 -10.27302 Alpha occ. eigenvalues -- -1.25094 -1.24558 -1.03909 -0.99863 -0.90692 Alpha occ. eigenvalues -- -0.86530 -0.79482 -0.79250 -0.70867 -0.69021 Alpha occ. eigenvalues -- -0.63644 -0.61450 -0.58738 -0.57722 -0.56008 Alpha occ. eigenvalues -- -0.54706 -0.54331 -0.51461 -0.49658 -0.49324 Alpha occ. eigenvalues -- -0.47651 -0.47390 -0.46174 -0.45316 -0.44362 Alpha occ. eigenvalues -- -0.43576 -0.42157 -0.40003 -0.36608 -0.34934 Alpha occ. eigenvalues -- -0.30788 Alpha virt. eigenvalues -- 0.02462 0.03383 0.03872 0.03988 0.05159 Alpha virt. eigenvalues -- 0.05371 0.05499 0.05964 0.06513 0.07591 Alpha virt. eigenvalues -- 0.07673 0.07963 0.08241 0.09552 0.10239 Alpha virt. eigenvalues -- 0.10709 0.11065 0.11542 0.11842 0.12342 Alpha virt. eigenvalues -- 0.12508 0.13394 0.13631 0.13796 0.14112 Alpha virt. eigenvalues -- 0.14455 0.14933 0.15416 0.15773 0.15900 Alpha virt. eigenvalues -- 0.16622 0.17055 0.17692 0.18309 0.18320 Alpha virt. eigenvalues -- 0.18649 0.19038 0.19876 0.20495 0.21216 Alpha virt. eigenvalues -- 0.21694 0.22182 0.22260 0.23100 0.23277 Alpha virt. eigenvalues -- 0.23971 0.24453 0.24757 0.24866 0.25439 Alpha virt. eigenvalues -- 0.26243 0.26559 0.26949 0.27222 0.27904 Alpha virt. eigenvalues -- 0.28224 0.28550 0.29522 0.29753 0.29885 Alpha virt. eigenvalues -- 0.30441 0.30787 0.31523 0.32216 0.32561 Alpha virt. eigenvalues -- 0.33127 0.33472 0.34137 0.34416 0.34807 Alpha virt. eigenvalues -- 0.35821 0.36014 0.36198 0.36355 0.36654 Alpha virt. eigenvalues -- 0.37422 0.37498 0.37973 0.38273 0.39238 Alpha virt. eigenvalues -- 0.39425 0.40006 0.40148 0.40495 0.41137 Alpha virt. eigenvalues -- 0.41539 0.41875 0.42484 0.42652 0.42807 Alpha virt. eigenvalues -- 0.43084 0.43818 0.44262 0.44486 0.45648 Alpha virt. eigenvalues -- 0.46109 0.46346 0.46571 0.47010 0.47544 Alpha virt. eigenvalues -- 0.47745 0.48212 0.48827 0.49064 0.49690 Alpha virt. eigenvalues -- 0.49949 0.50571 0.51148 0.51437 0.51886 Alpha virt. eigenvalues -- 0.52259 0.52609 0.53669 0.53808 0.54048 Alpha virt. eigenvalues -- 0.54743 0.55156 0.55836 0.56479 0.56651 Alpha virt. eigenvalues -- 0.56888 0.57643 0.58287 0.58479 0.59221 Alpha virt. eigenvalues -- 0.59780 0.59956 0.60502 0.61368 0.62459 Alpha virt. eigenvalues -- 0.63154 0.63648 0.63783 0.64230 0.64942 Alpha virt. eigenvalues -- 0.65649 0.66435 0.66872 0.67226 0.67803 Alpha virt. eigenvalues -- 0.68593 0.69307 0.70908 0.71296 0.71711 Alpha virt. eigenvalues -- 0.72535 0.73334 0.73956 0.74117 0.74205 Alpha virt. eigenvalues -- 0.76119 0.76394 0.76453 0.77903 0.78634 Alpha virt. eigenvalues -- 0.78816 0.79638 0.79726 0.80092 0.80942 Alpha virt. eigenvalues -- 0.81351 0.81987 0.82310 0.82651 0.82934 Alpha virt. eigenvalues -- 0.84615 0.85002 0.85182 0.85911 0.86780 Alpha virt. eigenvalues -- 0.87495 0.87588 0.88415 0.89031 0.89761 Alpha virt. eigenvalues -- 0.90095 0.90438 0.91285 0.91482 0.92408 Alpha virt. eigenvalues -- 0.92737 0.92913 0.93308 0.93751 0.94712 Alpha virt. eigenvalues -- 0.95332 0.96079 0.96756 0.96857 0.97088 Alpha virt. eigenvalues -- 0.97284 0.98547 0.98988 0.99830 1.00293 Alpha virt. eigenvalues -- 1.00560 1.01629 1.02546 1.03318 1.03438 Alpha virt. eigenvalues -- 1.03565 1.04339 1.04894 1.06070 1.06506 Alpha virt. eigenvalues -- 1.06994 1.07811 1.08258 1.09073 1.10218 Alpha virt. eigenvalues -- 1.10607 1.11141 1.11341 1.11915 1.12767 Alpha virt. eigenvalues -- 1.13316 1.13748 1.14532 1.14825 1.15198 Alpha virt. eigenvalues -- 1.16118 1.16199 1.16990 1.18024 1.18376 Alpha virt. eigenvalues -- 1.19153 1.19789 1.20641 1.20970 1.21861 Alpha virt. eigenvalues -- 1.22116 1.23112 1.23372 1.24069 1.24972 Alpha virt. eigenvalues -- 1.25697 1.26015 1.26493 1.28092 1.28803 Alpha virt. eigenvalues -- 1.29628 1.29787 1.31048 1.32364 1.33307 Alpha virt. eigenvalues -- 1.34199 1.34478 1.35037 1.35568 1.36298 Alpha virt. eigenvalues -- 1.36946 1.38045 1.38063 1.38549 1.39402 Alpha virt. eigenvalues -- 1.41440 1.41869 1.42422 1.42771 1.43347 Alpha virt. eigenvalues -- 1.43845 1.44344 1.44835 1.45704 1.46828 Alpha virt. eigenvalues -- 1.47477 1.47750 1.48559 1.49226 1.49969 Alpha virt. eigenvalues -- 1.50175 1.51352 1.51972 1.52880 1.53207 Alpha virt. eigenvalues -- 1.54410 1.54951 1.55500 1.55751 1.56473 Alpha virt. eigenvalues -- 1.56717 1.58346 1.58722 1.58817 1.59297 Alpha virt. eigenvalues -- 1.60077 1.60484 1.61423 1.62178 1.62463 Alpha virt. eigenvalues -- 1.63837 1.63989 1.64701 1.65127 1.65725 Alpha virt. eigenvalues -- 1.66383 1.66596 1.68081 1.68300 1.68774 Alpha virt. eigenvalues -- 1.69571 1.70525 1.71454 1.71926 1.73170 Alpha virt. eigenvalues -- 1.73460 1.73945 1.74630 1.75072 1.76074 Alpha virt. eigenvalues -- 1.76964 1.77339 1.78073 1.78525 1.79809 Alpha virt. eigenvalues -- 1.80471 1.80619 1.81464 1.81886 1.82860 Alpha virt. eigenvalues -- 1.83575 1.83796 1.85656 1.85853 1.86686 Alpha virt. eigenvalues -- 1.87288 1.89178 1.89599 1.90671 1.90816 Alpha virt. eigenvalues -- 1.92027 1.92385 1.93402 1.93712 1.94269 Alpha virt. eigenvalues -- 1.95320 1.97111 1.97226 1.98881 1.99088 Alpha virt. eigenvalues -- 2.00247 2.01248 2.01507 2.01725 2.02742 Alpha virt. eigenvalues -- 2.04263 2.05914 2.06192 2.07702 2.09013 Alpha virt. eigenvalues -- 2.10367 2.10902 2.11196 2.11595 2.12388 Alpha virt. eigenvalues -- 2.13629 2.13862 2.14878 2.16319 2.16680 Alpha virt. eigenvalues -- 2.18382 2.19616 2.21253 2.21374 2.21558 Alpha virt. eigenvalues -- 2.23702 2.24213 2.25382 2.25863 2.26122 Alpha virt. eigenvalues -- 2.26763 2.28183 2.28480 2.30231 2.32663 Alpha virt. eigenvalues -- 2.33425 2.34931 2.35661 2.35917 2.36581 Alpha virt. eigenvalues -- 2.39184 2.40205 2.41268 2.41987 2.42296 Alpha virt. eigenvalues -- 2.43473 2.45178 2.45758 2.48256 2.48502 Alpha virt. eigenvalues -- 2.49601 2.50458 2.51442 2.52950 2.54696 Alpha virt. eigenvalues -- 2.55833 2.56646 2.58931 2.61735 2.63915 Alpha virt. eigenvalues -- 2.64359 2.64871 2.66815 2.67964 2.70075 Alpha virt. eigenvalues -- 2.72545 2.73917 2.74477 2.75599 2.76371 Alpha virt. eigenvalues -- 2.79886 2.80340 2.82266 2.83102 2.84198 Alpha virt. eigenvalues -- 2.85665 2.87849 2.89749 2.91493 2.92910 Alpha virt. eigenvalues -- 2.93936 2.95311 2.97471 2.98523 3.00825 Alpha virt. eigenvalues -- 3.02138 3.03524 3.04753 3.06225 3.08457 Alpha virt. eigenvalues -- 3.10279 3.12572 3.15341 3.17905 3.19173 Alpha virt. eigenvalues -- 3.19322 3.21797 3.23660 3.24248 3.24771 Alpha virt. eigenvalues -- 3.26212 3.27637 3.29243 3.30900 3.33016 Alpha virt. eigenvalues -- 3.34653 3.36882 3.38059 3.39098 3.40131 Alpha virt. eigenvalues -- 3.41012 3.41621 3.43952 3.45030 3.45597 Alpha virt. eigenvalues -- 3.46603 3.47846 3.49087 3.49900 3.51490 Alpha virt. eigenvalues -- 3.51753 3.52520 3.54412 3.55227 3.55737 Alpha virt. eigenvalues -- 3.57233 3.58372 3.60316 3.61087 3.61914 Alpha virt. eigenvalues -- 3.62613 3.63082 3.64556 3.65064 3.67133 Alpha virt. eigenvalues -- 3.67284 3.67797 3.68935 3.70120 3.71921 Alpha virt. eigenvalues -- 3.72549 3.73123 3.74426 3.75175 3.76061 Alpha virt. eigenvalues -- 3.76765 3.77754 3.79133 3.80508 3.81466 Alpha virt. eigenvalues -- 3.82286 3.84250 3.84834 3.86058 3.86753 Alpha virt. eigenvalues -- 3.87877 3.89463 3.91494 3.91983 3.92182 Alpha virt. eigenvalues -- 3.93885 3.94648 3.96306 3.97098 3.97959 Alpha virt. eigenvalues -- 3.99317 4.01356 4.01681 4.02527 4.03385 Alpha virt. eigenvalues -- 4.06354 4.06758 4.07708 4.08410 4.09341 Alpha virt. eigenvalues -- 4.10916 4.11845 4.12798 4.14434 4.15765 Alpha virt. eigenvalues -- 4.16214 4.17012 4.18288 4.18919 4.19951 Alpha virt. eigenvalues -- 4.22066 4.23574 4.24305 4.24863 4.25912 Alpha virt. eigenvalues -- 4.26640 4.28213 4.30095 4.31358 4.32309 Alpha virt. eigenvalues -- 4.33742 4.35331 4.35882 4.37771 4.38980 Alpha virt. eigenvalues -- 4.40657 4.41983 4.43483 4.44816 4.45539 Alpha virt. eigenvalues -- 4.46315 4.47975 4.51648 4.52533 4.53076 Alpha virt. eigenvalues -- 4.53788 4.54774 4.55905 4.57473 4.57918 Alpha virt. eigenvalues -- 4.59598 4.60579 4.62359 4.63201 4.63800 Alpha virt. eigenvalues -- 4.65911 4.66394 4.68338 4.69801 4.70649 Alpha virt. eigenvalues -- 4.72022 4.72456 4.73393 4.75422 4.76818 Alpha virt. eigenvalues -- 4.78427 4.79035 4.81339 4.83711 4.84486 Alpha virt. eigenvalues -- 4.85572 4.88366 4.89398 4.91130 4.92243 Alpha virt. eigenvalues -- 4.93953 4.95397 4.96070 4.97310 4.97994 Alpha virt. eigenvalues -- 5.02713 5.03590 5.03868 5.06273 5.07023 Alpha virt. eigenvalues -- 5.07663 5.09118 5.09469 5.11013 5.12038 Alpha virt. eigenvalues -- 5.13276 5.14635 5.16686 5.17316 5.18638 Alpha virt. eigenvalues -- 5.20511 5.21621 5.23422 5.24336 5.25209 Alpha virt. eigenvalues -- 5.26336 5.28775 5.30485 5.31067 5.32282 Alpha virt. eigenvalues -- 5.33447 5.35434 5.36551 5.38061 5.39694 Alpha virt. eigenvalues -- 5.40815 5.44046 5.45376 5.47059 5.47553 Alpha virt. eigenvalues -- 5.50630 5.52121 5.53276 5.56201 5.56782 Alpha virt. eigenvalues -- 5.58737 5.59624 5.63548 5.65739 5.69025 Alpha virt. eigenvalues -- 5.70376 5.74565 5.78285 5.81438 5.83859 Alpha virt. eigenvalues -- 5.86749 5.87318 5.89549 5.90343 5.92977 Alpha virt. eigenvalues -- 5.95767 5.97481 5.98301 6.01555 6.03743 Alpha virt. eigenvalues -- 6.05610 6.08522 6.13262 6.14533 6.19610 Alpha virt. eigenvalues -- 6.22761 6.28334 6.30150 6.33521 6.37940 Alpha virt. eigenvalues -- 6.40632 6.44689 6.48161 6.49640 6.52284 Alpha virt. eigenvalues -- 6.55702 6.58060 6.59003 6.61213 6.62085 Alpha virt. eigenvalues -- 6.67043 6.67761 6.68578 6.70884 6.73770 Alpha virt. eigenvalues -- 6.75560 6.76492 6.77163 6.79235 6.82689 Alpha virt. eigenvalues -- 6.86831 6.89358 6.92422 6.97420 6.99485 Alpha virt. eigenvalues -- 7.01127 7.02923 7.06248 7.09217 7.09755 Alpha virt. eigenvalues -- 7.12722 7.13485 7.16753 7.18492 7.22643 Alpha virt. eigenvalues -- 7.23178 7.27411 7.29100 7.36354 7.45016 Alpha virt. eigenvalues -- 7.50648 7.53009 7.56940 7.65278 7.67268 Alpha virt. eigenvalues -- 7.73224 7.87803 7.91928 8.01835 8.12301 Alpha virt. eigenvalues -- 8.24972 8.39819 8.52406 14.59080 15.26924 Alpha virt. eigenvalues -- 15.70784 16.03655 17.31251 17.78300 18.16221 Alpha virt. eigenvalues -- 18.63933 18.91610 19.67814 Beta occ. eigenvalues -- -19.32788 -19.32248 -19.31591 -19.29736 -10.35680 Beta occ. eigenvalues -- -10.35623 -10.31120 -10.29451 -10.27643 -10.27298 Beta occ. eigenvalues -- -1.24874 -1.23345 -1.03642 -0.98238 -0.89490 Beta occ. eigenvalues -- -0.85903 -0.79431 -0.78992 -0.69677 -0.68044 Beta occ. eigenvalues -- -0.63273 -0.61006 -0.57743 -0.56812 -0.55691 Beta occ. eigenvalues -- -0.54328 -0.52988 -0.49911 -0.49314 -0.49168 Beta occ. eigenvalues -- -0.47240 -0.47178 -0.45954 -0.44833 -0.43937 Beta occ. eigenvalues -- -0.42323 -0.41122 -0.39303 -0.36147 -0.33192 Beta virt. eigenvalues -- -0.04823 0.02578 0.03459 0.03941 0.04017 Beta virt. eigenvalues -- 0.05244 0.05429 0.05618 0.06045 0.06569 Beta virt. eigenvalues -- 0.07629 0.07754 0.08073 0.08309 0.09860 Beta virt. eigenvalues -- 0.10310 0.10829 0.11138 0.11637 0.11935 Beta virt. eigenvalues -- 0.12395 0.12623 0.13448 0.13711 0.14098 Beta virt. eigenvalues -- 0.14198 0.14562 0.14981 0.15500 0.15933 Beta virt. eigenvalues -- 0.16083 0.16732 0.17261 0.17740 0.18393 Beta virt. eigenvalues -- 0.18434 0.18715 0.19182 0.20072 0.20582 Beta virt. eigenvalues -- 0.21461 0.21864 0.22321 0.22382 0.23207 Beta virt. eigenvalues -- 0.23478 0.24096 0.24572 0.24910 0.24967 Beta virt. eigenvalues -- 0.25575 0.26448 0.26711 0.27049 0.27505 Beta virt. eigenvalues -- 0.28047 0.28323 0.28677 0.29618 0.29953 Beta virt. eigenvalues -- 0.30003 0.30685 0.30863 0.31554 0.32387 Beta virt. eigenvalues -- 0.32631 0.33256 0.33600 0.34249 0.34515 Beta virt. eigenvalues -- 0.34863 0.35950 0.36090 0.36399 0.36504 Beta virt. eigenvalues -- 0.36714 0.37587 0.37643 0.38117 0.38364 Beta virt. eigenvalues -- 0.39356 0.39619 0.40108 0.40255 0.40546 Beta virt. eigenvalues -- 0.41321 0.41654 0.41970 0.42621 0.42890 Beta virt. eigenvalues -- 0.42929 0.43246 0.44073 0.44397 0.44761 Beta virt. eigenvalues -- 0.45755 0.46199 0.46458 0.46755 0.47044 Beta virt. eigenvalues -- 0.47718 0.47924 0.48368 0.48957 0.49131 Beta virt. eigenvalues -- 0.49819 0.50039 0.50697 0.51240 0.51505 Beta virt. eigenvalues -- 0.52036 0.52330 0.52808 0.53765 0.53851 Beta virt. eigenvalues -- 0.54166 0.54837 0.55271 0.56307 0.56565 Beta virt. eigenvalues -- 0.56697 0.56946 0.57748 0.58382 0.58685 Beta virt. eigenvalues -- 0.59330 0.59903 0.60221 0.60591 0.61394 Beta virt. eigenvalues -- 0.62604 0.63311 0.63712 0.63979 0.64354 Beta virt. eigenvalues -- 0.65029 0.65725 0.66534 0.66903 0.67310 Beta virt. eigenvalues -- 0.67873 0.68662 0.69429 0.70976 0.71367 Beta virt. eigenvalues -- 0.71786 0.72575 0.73400 0.74082 0.74206 Beta virt. eigenvalues -- 0.74295 0.76194 0.76434 0.76543 0.78084 Beta virt. eigenvalues -- 0.78725 0.78989 0.79696 0.79842 0.80144 Beta virt. eigenvalues -- 0.81008 0.81413 0.82038 0.82419 0.82751 Beta virt. eigenvalues -- 0.83080 0.84678 0.85079 0.85256 0.85977 Beta virt. eigenvalues -- 0.86910 0.87581 0.87669 0.88509 0.89154 Beta virt. eigenvalues -- 0.89879 0.90170 0.90509 0.91378 0.91544 Beta virt. eigenvalues -- 0.92455 0.92831 0.92948 0.93378 0.93848 Beta virt. eigenvalues -- 0.94755 0.95524 0.96184 0.96858 0.97131 Beta virt. eigenvalues -- 0.97202 0.97321 0.98628 0.99044 0.99922 Beta virt. eigenvalues -- 1.00483 1.00661 1.01744 1.02640 1.03377 Beta virt. eigenvalues -- 1.03532 1.03663 1.04463 1.05032 1.06145 Beta virt. eigenvalues -- 1.06741 1.07108 1.07879 1.08331 1.09160 Beta virt. eigenvalues -- 1.10297 1.10668 1.11239 1.11384 1.12003 Beta virt. eigenvalues -- 1.12820 1.13379 1.13818 1.14704 1.14857 Beta virt. eigenvalues -- 1.15274 1.16207 1.16261 1.17050 1.18099 Beta virt. eigenvalues -- 1.18458 1.19198 1.19885 1.20707 1.21040 Beta virt. eigenvalues -- 1.21964 1.22213 1.23232 1.23454 1.24100 Beta virt. eigenvalues -- 1.25000 1.25750 1.26083 1.26556 1.28123 Beta virt. eigenvalues -- 1.28911 1.29689 1.29844 1.31094 1.32425 Beta virt. eigenvalues -- 1.33431 1.34289 1.34576 1.35151 1.35619 Beta virt. eigenvalues -- 1.36366 1.37017 1.38084 1.38147 1.38607 Beta virt. eigenvalues -- 1.39458 1.41485 1.41946 1.42513 1.42815 Beta virt. eigenvalues -- 1.43416 1.43955 1.44405 1.44898 1.45768 Beta virt. eigenvalues -- 1.46888 1.47568 1.47923 1.48646 1.49295 Beta virt. eigenvalues -- 1.50056 1.50215 1.51499 1.52035 1.52970 Beta virt. eigenvalues -- 1.53405 1.54522 1.55065 1.55816 1.55846 Beta virt. eigenvalues -- 1.56568 1.56810 1.58460 1.58811 1.58969 Beta virt. eigenvalues -- 1.59394 1.60255 1.60520 1.61603 1.62233 Beta virt. eigenvalues -- 1.62661 1.64004 1.64062 1.64755 1.65200 Beta virt. eigenvalues -- 1.65826 1.66496 1.66660 1.68149 1.68397 Beta virt. eigenvalues -- 1.68879 1.69686 1.70651 1.71684 1.72091 Beta virt. eigenvalues -- 1.73295 1.73546 1.74080 1.74864 1.75191 Beta virt. eigenvalues -- 1.76239 1.77240 1.77518 1.78161 1.78830 Beta virt. eigenvalues -- 1.79886 1.80572 1.80698 1.81573 1.81970 Beta virt. eigenvalues -- 1.82981 1.83784 1.83944 1.85811 1.85955 Beta virt. eigenvalues -- 1.86877 1.87437 1.89350 1.89684 1.90790 Beta virt. eigenvalues -- 1.91022 1.92151 1.92639 1.93578 1.93812 Beta virt. eigenvalues -- 1.94462 1.95462 1.97236 1.97391 1.99110 Beta virt. eigenvalues -- 1.99223 2.00376 2.01377 2.01651 2.02081 Beta virt. eigenvalues -- 2.02873 2.04482 2.06080 2.06409 2.07762 Beta virt. eigenvalues -- 2.09214 2.10501 2.10983 2.11328 2.11766 Beta virt. eigenvalues -- 2.12588 2.13823 2.13984 2.15034 2.16513 Beta virt. eigenvalues -- 2.16848 2.18493 2.19689 2.21413 2.21560 Beta virt. eigenvalues -- 2.21678 2.23877 2.24466 2.25607 2.26169 Beta virt. eigenvalues -- 2.26261 2.27045 2.28321 2.28649 2.30547 Beta virt. eigenvalues -- 2.32857 2.33611 2.35200 2.35909 2.36101 Beta virt. eigenvalues -- 2.36820 2.39360 2.40361 2.41456 2.42153 Beta virt. eigenvalues -- 2.42691 2.43673 2.45403 2.45930 2.48410 Beta virt. eigenvalues -- 2.48653 2.49771 2.50654 2.51661 2.53218 Beta virt. eigenvalues -- 2.55038 2.56010 2.56957 2.59043 2.61946 Beta virt. eigenvalues -- 2.64366 2.64659 2.65117 2.66930 2.68357 Beta virt. eigenvalues -- 2.70297 2.72813 2.74116 2.74684 2.75835 Beta virt. eigenvalues -- 2.76477 2.80208 2.80581 2.82423 2.83345 Beta virt. eigenvalues -- 2.84456 2.85884 2.88393 2.89926 2.91726 Beta virt. eigenvalues -- 2.93165 2.94117 2.95716 2.97714 2.99241 Beta virt. eigenvalues -- 3.01058 3.02366 3.03813 3.04895 3.06566 Beta virt. eigenvalues -- 3.08630 3.10558 3.12719 3.15541 3.18135 Beta virt. eigenvalues -- 3.19372 3.19657 3.22058 3.23841 3.24492 Beta virt. eigenvalues -- 3.25013 3.26405 3.28018 3.29454 3.31106 Beta virt. eigenvalues -- 3.33300 3.34846 3.37211 3.38293 3.39257 Beta virt. eigenvalues -- 3.40387 3.41356 3.41843 3.44283 3.45182 Beta virt. eigenvalues -- 3.45898 3.46973 3.48081 3.49385 3.50126 Beta virt. eigenvalues -- 3.51625 3.51907 3.52731 3.54516 3.55384 Beta virt. eigenvalues -- 3.56233 3.57479 3.58506 3.60468 3.61290 Beta virt. eigenvalues -- 3.62117 3.63032 3.63288 3.64804 3.65301 Beta virt. eigenvalues -- 3.67343 3.67615 3.68063 3.69465 3.70361 Beta virt. eigenvalues -- 3.72247 3.72752 3.73274 3.74550 3.75443 Beta virt. eigenvalues -- 3.76181 3.76936 3.78029 3.79472 3.80744 Beta virt. eigenvalues -- 3.81863 3.82653 3.84369 3.85052 3.86323 Beta virt. eigenvalues -- 3.87292 3.88202 3.89634 3.91670 3.92214 Beta virt. eigenvalues -- 3.92546 3.94017 3.94898 3.96602 3.97293 Beta virt. eigenvalues -- 3.98204 3.99584 4.01662 4.02030 4.02714 Beta virt. eigenvalues -- 4.03592 4.06479 4.06891 4.07957 4.08800 Beta virt. eigenvalues -- 4.09471 4.11185 4.12151 4.12990 4.14572 Beta virt. eigenvalues -- 4.16042 4.16586 4.17432 4.18699 4.19053 Beta virt. eigenvalues -- 4.20311 4.22305 4.23934 4.24433 4.25130 Beta virt. eigenvalues -- 4.26198 4.27145 4.28366 4.30217 4.31707 Beta virt. eigenvalues -- 4.32572 4.33982 4.35646 4.36010 4.38004 Beta virt. eigenvalues -- 4.39197 4.40929 4.42164 4.43876 4.44995 Beta virt. eigenvalues -- 4.45697 4.46567 4.48194 4.51839 4.52665 Beta virt. eigenvalues -- 4.53339 4.53961 4.54923 4.56154 4.57614 Beta virt. eigenvalues -- 4.58090 4.59817 4.60677 4.62505 4.63535 Beta virt. eigenvalues -- 4.64003 4.66134 4.66620 4.68631 4.69868 Beta virt. eigenvalues -- 4.70869 4.72226 4.72633 4.73614 4.75537 Beta virt. eigenvalues -- 4.77058 4.78577 4.79196 4.81508 4.84047 Beta virt. eigenvalues -- 4.84833 4.85780 4.88569 4.89581 4.91376 Beta virt. eigenvalues -- 4.92376 4.94232 4.95643 4.96255 4.97539 Beta virt. eigenvalues -- 4.98141 5.03009 5.03854 5.04165 5.06505 Beta virt. eigenvalues -- 5.07121 5.07750 5.09353 5.09721 5.11121 Beta virt. eigenvalues -- 5.12194 5.13406 5.14810 5.16991 5.17463 Beta virt. eigenvalues -- 5.18939 5.20650 5.21844 5.23604 5.24456 Beta virt. eigenvalues -- 5.25370 5.26581 5.28960 5.30656 5.31316 Beta virt. eigenvalues -- 5.32367 5.33605 5.35601 5.36664 5.38172 Beta virt. eigenvalues -- 5.39885 5.41237 5.44249 5.45530 5.47253 Beta virt. eigenvalues -- 5.47667 5.50977 5.52344 5.53492 5.56461 Beta virt. eigenvalues -- 5.56888 5.58878 5.59737 5.63800 5.66006 Beta virt. eigenvalues -- 5.69361 5.70761 5.74939 5.78859 5.81993 Beta virt. eigenvalues -- 5.84111 5.87400 5.87482 5.89781 5.90798 Beta virt. eigenvalues -- 5.93147 5.95849 5.97680 5.98462 6.01927 Beta virt. eigenvalues -- 6.03831 6.05817 6.08628 6.13479 6.14764 Beta virt. eigenvalues -- 6.19829 6.22834 6.28685 6.30536 6.33755 Beta virt. eigenvalues -- 6.38481 6.41195 6.45197 6.48634 6.50655 Beta virt. eigenvalues -- 6.52425 6.55993 6.58222 6.59335 6.61318 Beta virt. eigenvalues -- 6.62234 6.67405 6.68041 6.69504 6.71143 Beta virt. eigenvalues -- 6.74015 6.76528 6.77272 6.77585 6.79404 Beta virt. eigenvalues -- 6.82802 6.87235 6.89519 6.92524 6.98848 Beta virt. eigenvalues -- 6.99984 7.01226 7.03266 7.06533 7.09815 Beta virt. eigenvalues -- 7.11071 7.13155 7.13799 7.17994 7.19740 Beta virt. eigenvalues -- 7.23178 7.23806 7.29246 7.29870 7.36636 Beta virt. eigenvalues -- 7.46156 7.51853 7.53326 7.58143 7.66242 Beta virt. eigenvalues -- 7.68523 7.73351 7.87956 7.92978 8.04097 Beta virt. eigenvalues -- 8.13673 8.25150 8.39927 8.52895 14.60432 Beta virt. eigenvalues -- 15.27030 15.70840 16.03898 17.31707 17.78367 Beta virt. eigenvalues -- 18.16241 18.64252 18.91981 19.67825 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.240153 0.409496 0.504848 0.440695 -0.854301 -0.059766 2 H 0.409496 0.410378 -0.014847 -0.019805 -0.082775 0.006552 3 H 0.504848 -0.014847 0.428140 -0.008857 -0.081923 -0.068370 4 H 0.440695 -0.019805 -0.008857 0.425252 -0.052921 0.007287 5 C -0.854301 -0.082775 -0.081923 -0.052921 7.090334 -0.811668 6 C -0.059766 0.006552 -0.068370 0.007287 -0.811668 7.082070 7 H -0.105930 -0.010524 -0.026782 0.004943 -0.078139 0.473333 8 C -0.023183 0.012178 0.001547 -0.003510 0.182461 -0.426413 9 H 0.003300 0.001029 -0.001052 0.000710 -0.045183 0.125498 10 H 0.005065 0.000678 0.001641 -0.000352 0.057553 -0.289431 11 C -0.002982 0.000493 -0.000760 -0.001005 -0.051577 -0.037145 12 H 0.000886 0.000008 -0.000168 -0.000018 -0.007030 -0.006444 13 H 0.000618 0.000044 -0.000103 -0.000064 -0.011692 -0.000377 14 H -0.000173 0.000070 0.000111 0.000054 0.006189 -0.025306 15 C -0.165031 -0.028369 0.009088 -0.041273 -0.571626 0.003976 16 H 0.033149 0.000209 0.003438 0.002770 -0.077410 -0.058985 17 H -0.040313 -0.000240 -0.004764 -0.002611 0.071355 -0.002020 18 H -0.040638 -0.004479 -0.000290 -0.018346 -0.110784 0.013233 19 O 0.043472 0.005632 0.015472 0.008817 -0.700837 0.128738 20 O 0.001912 0.002698 -0.004880 -0.001535 -0.050105 0.148762 21 O 0.015201 -0.010041 0.003704 0.004656 0.211383 -0.537749 22 O 0.016864 0.000832 0.013379 -0.005125 -0.047979 -0.093638 23 H 0.004025 -0.001650 0.000157 -0.000023 -0.005361 0.021745 7 8 9 10 11 12 1 C -0.105930 -0.023183 0.003300 0.005065 -0.002982 0.000886 2 H -0.010524 0.012178 0.001029 0.000678 0.000493 0.000008 3 H -0.026782 0.001547 -0.001052 0.001641 -0.000760 -0.000168 4 H 0.004943 -0.003510 0.000710 -0.000352 -0.001005 -0.000018 5 C -0.078139 0.182461 -0.045183 0.057553 -0.051577 -0.007030 6 C 0.473333 -0.426413 0.125498 -0.289431 -0.037145 -0.006444 7 H 0.685412 -0.218362 0.018520 -0.028604 -0.015066 -0.004560 8 C -0.218362 6.693764 0.052830 0.468277 -0.162603 -0.022091 9 H 0.018520 0.052830 0.408377 -0.057456 -0.006432 -0.000146 10 H -0.028604 0.468277 -0.057456 0.609539 -0.091353 -0.004360 11 C -0.015066 -0.162603 -0.006432 -0.091353 6.091798 0.402780 12 H -0.004560 -0.022091 -0.000146 -0.004360 0.402780 0.339976 13 H 0.000519 -0.057736 0.001885 -0.024982 0.492726 0.005504 14 H -0.007886 0.022607 -0.013584 0.007648 0.352543 0.002489 15 C 0.036748 -0.096243 -0.017308 -0.009282 -0.003685 -0.000118 16 H -0.004505 0.006542 -0.005145 0.001353 -0.003647 0.000010 17 H 0.003027 0.003047 -0.001691 -0.000372 0.000621 -0.000012 18 H 0.000278 -0.002466 -0.001819 -0.000203 0.000782 0.000019 19 O 0.018297 0.113130 0.048096 0.019595 0.002705 -0.000060 20 O 0.002979 -0.305925 0.048773 -0.061322 0.012271 0.001398 21 O -0.132833 0.119163 -0.011098 0.064921 0.023801 0.012397 22 O -0.015091 0.008573 0.001196 -0.005959 0.000019 -0.001027 23 H 0.015576 -0.004045 0.000659 -0.001235 -0.002700 -0.000478 13 14 15 16 17 18 1 C 0.000618 -0.000173 -0.165031 0.033149 -0.040313 -0.040638 2 H 0.000044 0.000070 -0.028369 0.000209 -0.000240 -0.004479 3 H -0.000103 0.000111 0.009088 0.003438 -0.004764 -0.000290 4 H -0.000064 0.000054 -0.041273 0.002770 -0.002611 -0.018346 5 C -0.011692 0.006189 -0.571626 -0.077410 0.071355 -0.110784 6 C -0.000377 -0.025306 0.003976 -0.058985 -0.002020 0.013233 7 H 0.000519 -0.007886 0.036748 -0.004505 0.003027 0.000278 8 C -0.057736 0.022607 -0.096243 0.006542 0.003047 -0.002466 9 H 0.001885 -0.013584 -0.017308 -0.005145 -0.001691 -0.001819 10 H -0.024982 0.007648 -0.009282 0.001353 -0.000372 -0.000203 11 C 0.492726 0.352543 -0.003685 -0.003647 0.000621 0.000782 12 H 0.005504 0.002489 -0.000118 0.000010 -0.000012 0.000019 13 H 0.406713 -0.013994 0.001973 -0.000092 -0.000157 0.000098 14 H -0.013994 0.379030 -0.002744 -0.000206 0.000388 -0.000249 15 C 0.001973 -0.002744 6.863226 0.423093 0.309617 0.532417 16 H -0.000092 -0.000206 0.423093 0.410432 -0.014031 -0.022203 17 H -0.000157 0.000388 0.309617 -0.014031 0.376170 0.006288 18 H 0.000098 -0.000249 0.532417 -0.022203 0.006288 0.420954 19 O 0.000335 0.004942 0.097487 -0.005557 -0.010087 -0.002026 20 O -0.001065 0.001490 -0.056956 0.017510 -0.001180 0.006216 21 O 0.000107 -0.005794 0.022121 0.024246 -0.002582 -0.000598 22 O -0.000008 0.000701 0.012317 -0.003055 -0.016493 0.001197 23 H -0.000074 -0.000329 -0.003008 0.000066 0.001440 -0.000255 19 20 21 22 23 1 C 0.043472 0.001912 0.015201 0.016864 0.004025 2 H 0.005632 0.002698 -0.010041 0.000832 -0.001650 3 H 0.015472 -0.004880 0.003704 0.013379 0.000157 4 H 0.008817 -0.001535 0.004656 -0.005125 -0.000023 5 C -0.700837 -0.050105 0.211383 -0.047979 -0.005361 6 C 0.128738 0.148762 -0.537749 -0.093638 0.021745 7 H 0.018297 0.002979 -0.132833 -0.015091 0.015576 8 C 0.113130 -0.305925 0.119163 0.008573 -0.004045 9 H 0.048096 0.048773 -0.011098 0.001196 0.000659 10 H 0.019595 -0.061322 0.064921 -0.005959 -0.001235 11 C 0.002705 0.012271 0.023801 0.000019 -0.002700 12 H -0.000060 0.001398 0.012397 -0.001027 -0.000478 13 H 0.000335 -0.001065 0.000107 -0.000008 -0.000074 14 H 0.004942 0.001490 -0.005794 0.000701 -0.000329 15 C 0.097487 -0.056956 0.022121 0.012317 -0.003008 16 H -0.005557 0.017510 0.024246 -0.003055 0.000066 17 H -0.010087 -0.001180 -0.002582 -0.016493 0.001440 18 H -0.002026 0.006216 -0.000598 0.001197 -0.000255 19 O 9.142445 -0.316303 -0.006824 0.004813 -0.000925 20 O -0.316303 9.138880 -0.001655 -0.001154 0.000140 21 O -0.006824 -0.001655 8.954124 -0.206554 0.016514 22 O 0.004813 -0.001154 -0.206554 8.439952 0.152871 23 H -0.000925 0.000140 0.016514 0.152871 0.706228 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.026523 -0.004874 0.003730 0.005664 -0.041808 0.021070 2 H -0.004874 -0.000577 0.000630 -0.001074 0.011057 -0.005361 3 H 0.003730 0.000630 -0.000734 0.000080 -0.006455 0.003562 4 H 0.005664 -0.001074 0.000080 0.002729 -0.015306 0.005289 5 C -0.041808 0.011057 -0.006455 -0.015306 0.116802 -0.052167 6 C 0.021070 -0.005361 0.003562 0.005289 -0.052167 0.082314 7 H -0.000182 0.000163 0.000299 0.000076 -0.012439 0.013169 8 C -0.021575 0.001913 -0.002943 -0.002772 0.053471 -0.148009 9 H 0.001042 -0.000102 0.000090 0.000058 -0.006291 0.002713 10 H -0.001658 0.000153 -0.000165 -0.000186 0.003860 -0.009170 11 C -0.000065 -0.000089 0.000241 0.000068 0.003075 0.006831 12 H 0.000089 -0.000025 0.000021 0.000009 -0.000268 0.003357 13 H 0.000149 -0.000002 0.000036 0.000010 0.000645 0.001096 14 H -0.000299 0.000025 -0.000063 -0.000044 0.000926 -0.000210 15 C 0.003461 -0.000660 -0.000192 0.001494 -0.011628 0.030067 16 H 0.001380 -0.000034 0.000204 0.000203 -0.004216 -0.000520 17 H -0.001148 -0.000165 -0.000064 -0.000226 0.003699 -0.001849 18 H -0.001462 0.000072 -0.000243 -0.000159 0.004001 -0.000152 19 O 0.005402 -0.000753 0.000167 0.004027 -0.011658 -0.022121 20 O 0.007609 -0.000607 0.000896 0.000705 -0.004082 0.055146 21 O -0.004578 0.000743 -0.000705 -0.000523 0.007494 -0.019830 22 O 0.002566 -0.000672 0.000392 0.000306 -0.003751 0.005600 23 H 0.000173 0.000048 0.000028 0.000010 -0.000470 0.000360 7 8 9 10 11 12 1 C -0.000182 -0.021575 0.001042 -0.001658 -0.000065 0.000089 2 H 0.000163 0.001913 -0.000102 0.000153 -0.000089 -0.000025 3 H 0.000299 -0.002943 0.000090 -0.000165 0.000241 0.000021 4 H 0.000076 -0.002772 0.000058 -0.000186 0.000068 0.000009 5 C -0.012439 0.053471 -0.006291 0.003860 0.003075 -0.000268 6 C 0.013169 -0.148009 0.002713 -0.009170 0.006831 0.003357 7 H -0.001240 0.009352 -0.000638 -0.002756 -0.001108 0.000373 8 C 0.009352 0.874184 -0.010928 0.036980 -0.014653 -0.008914 9 H -0.000638 -0.010928 -0.097387 -0.001409 0.002046 -0.000805 10 H -0.002756 0.036980 -0.001409 -0.028846 0.008026 0.001051 11 C -0.001108 -0.014653 0.002046 0.008026 -0.007061 0.011936 12 H 0.000373 -0.008914 -0.000805 0.001051 0.011936 0.011637 13 H 0.000298 -0.002231 0.002329 0.000450 -0.003278 -0.000198 14 H -0.000735 0.003836 0.001291 -0.000798 0.000129 0.001107 15 C 0.000154 -0.029671 -0.001290 -0.001525 0.001017 0.000149 16 H -0.000169 0.001991 -0.000251 0.000027 -0.000033 -0.000020 17 H -0.000058 0.001323 -0.000094 0.000051 -0.000148 -0.000005 18 H 0.000183 0.000895 -0.000697 0.000135 0.000108 0.000000 19 O 0.000494 0.051696 -0.001611 0.000710 -0.001862 -0.000534 20 O 0.003950 -0.182791 -0.020673 -0.006722 -0.000510 0.001337 21 O 0.001504 -0.002800 -0.002631 0.004570 0.001584 -0.000365 22 O -0.000579 -0.001180 0.000711 -0.000499 -0.000816 -0.000005 23 H -0.000101 0.000210 0.000073 -0.000068 -0.000168 -0.000021 13 14 15 16 17 18 1 C 0.000149 -0.000299 0.003461 0.001380 -0.001148 -0.001462 2 H -0.000002 0.000025 -0.000660 -0.000034 -0.000165 0.000072 3 H 0.000036 -0.000063 -0.000192 0.000204 -0.000064 -0.000243 4 H 0.000010 -0.000044 0.001494 0.000203 -0.000226 -0.000159 5 C 0.000645 0.000926 -0.011628 -0.004216 0.003699 0.004001 6 C 0.001096 -0.000210 0.030067 -0.000520 -0.001849 -0.000152 7 H 0.000298 -0.000735 0.000154 -0.000169 -0.000058 0.000183 8 C -0.002231 0.003836 -0.029671 0.001991 0.001323 0.000895 9 H 0.002329 0.001291 -0.001290 -0.000251 -0.000094 -0.000697 10 H 0.000450 -0.000798 -0.001525 0.000027 0.000051 0.000135 11 C -0.003278 0.000129 0.001017 -0.000033 -0.000148 0.000108 12 H -0.000198 0.001107 0.000149 -0.000020 -0.000005 0.000000 13 H 0.000103 0.000945 0.000141 0.000081 -0.000021 -0.000001 14 H 0.000945 0.003191 -0.000075 -0.000015 0.000020 0.000012 15 C 0.000141 -0.000075 0.002095 0.002191 -0.001771 -0.001957 16 H 0.000081 -0.000015 0.002191 0.003382 -0.001422 -0.000925 17 H -0.000021 0.000020 -0.001771 -0.001422 0.000381 0.001383 18 H -0.000001 0.000012 -0.001957 -0.000925 0.001383 0.000240 19 O -0.000503 -0.000321 -0.005237 0.001449 -0.000974 -0.002140 20 O 0.001662 -0.000647 0.012460 -0.002893 0.000462 0.000516 21 O -0.000099 0.000376 -0.002740 -0.000203 0.000793 0.000156 22 O 0.000020 -0.000112 0.001016 0.000157 -0.000331 -0.000085 23 H 0.000007 -0.000007 0.000108 0.000028 -0.000035 -0.000004 19 20 21 22 23 1 C 0.005402 0.007609 -0.004578 0.002566 0.000173 2 H -0.000753 -0.000607 0.000743 -0.000672 0.000048 3 H 0.000167 0.000896 -0.000705 0.000392 0.000028 4 H 0.004027 0.000705 -0.000523 0.000306 0.000010 5 C -0.011658 -0.004082 0.007494 -0.003751 -0.000470 6 C -0.022121 0.055146 -0.019830 0.005600 0.000360 7 H 0.000494 0.003950 0.001504 -0.000579 -0.000101 8 C 0.051696 -0.182791 -0.002800 -0.001180 0.000210 9 H -0.001611 -0.020673 -0.002631 0.000711 0.000073 10 H 0.000710 -0.006722 0.004570 -0.000499 -0.000068 11 C -0.001862 -0.000510 0.001584 -0.000816 -0.000168 12 H -0.000534 0.001337 -0.000365 -0.000005 -0.000021 13 H -0.000503 0.001662 -0.000099 0.000020 0.000007 14 H -0.000321 -0.000647 0.000376 -0.000112 -0.000007 15 C -0.005237 0.012460 -0.002740 0.001016 0.000108 16 H 0.001449 -0.002893 -0.000203 0.000157 0.000028 17 H -0.000974 0.000462 0.000793 -0.000331 -0.000035 18 H -0.002140 0.000516 0.000156 -0.000085 -0.000004 19 O 0.086028 -0.047962 0.002011 -0.000528 -0.000024 20 O -0.047962 0.579926 -0.003018 0.000766 0.000086 21 O 0.002011 -0.003018 0.039259 -0.007837 -0.000751 22 O -0.000528 0.000766 -0.007837 0.015566 0.001386 23 H -0.000024 0.000086 -0.000751 0.001386 -0.000857 Mulliken charges and spin densities: 1 2 1 C -1.427367 0.001210 2 H 0.322433 -0.000191 3 H 0.231272 -0.001187 4 H 0.260260 0.000438 5 C 2.022035 0.034490 6 C 0.406117 -0.028815 7 H 0.388651 0.010010 8 C -0.361542 0.607382 9 H 0.450038 -0.134455 10 H 0.338641 0.002211 11 C -1.001586 0.005270 12 H 0.281044 0.019905 13 H 0.199821 0.001637 14 H 0.292002 0.008531 15 C -1.316421 -0.002392 16 H 0.272017 0.000389 17 H 0.324601 -0.000200 18 H 0.222874 -0.000124 19 O -0.611360 0.055757 20 O -0.580951 0.395616 21 O -0.556609 0.012413 22 O -0.256632 0.012093 23 H 0.100661 0.000011 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.613401 0.000270 5 C 2.022035 0.034490 6 C 0.794768 -0.018805 8 C -0.022901 0.609593 11 C -0.228719 0.035344 15 C -0.496929 -0.002327 19 O -0.611360 0.055757 20 O -0.130913 0.261162 21 O -0.556609 0.012413 22 O -0.155971 0.012104 Electronic spatial extent (au): = 1508.5346 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2634 Y= 3.1537 Z= -0.7142 Tot= 3.2443 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.2119 YY= -61.1972 ZZ= -61.2057 XY= 4.4121 XZ= 2.0467 YZ= -3.8161 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6597 YY= -0.3256 ZZ= -0.3341 XY= 4.4121 XZ= 2.0467 YZ= -3.8161 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.8231 YYY= 34.6497 ZZZ= 0.2692 XYY= -19.8418 XXY= 9.0071 XXZ= -0.5120 XZZ= 0.3251 YZZ= 1.8921 YYZ= -6.2484 XYZ= 3.9181 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -872.9640 YYYY= -668.3478 ZZZZ= -280.8917 XXXY= -18.7571 XXXZ= 9.2520 YYYX= -51.2042 YYYZ= -20.3891 ZZZX= 2.9819 ZZZY= 3.3760 XXYY= -259.4546 XXZZ= -193.8320 YYZZ= -175.6010 XXYZ= -3.1366 YYXZ= 10.4994 ZZXY= -8.2663 N-N= 6.214236150503D+02 E-N=-2.500929073448D+03 KE= 5.340458875250D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00093 -1.04344 -0.37233 -0.34805 2 H(1) -0.00019 -0.85158 -0.30386 -0.28406 3 H(1) -0.00002 -0.08343 -0.02977 -0.02783 4 H(1) 0.00017 0.74316 0.26518 0.24789 5 C(13) -0.00125 -1.40818 -0.50247 -0.46972 6 C(13) 0.01462 16.43386 5.86401 5.48174 7 H(1) 0.00135 6.05431 2.16033 2.01950 8 C(13) 0.08431 94.78033 33.81998 31.61531 9 H(1) -0.02547 -113.85699 -40.62701 -37.97861 10 H(1) -0.00553 -24.73918 -8.82755 -8.25210 11 C(13) -0.00574 -6.45197 -2.30222 -2.15215 12 H(1) 0.01800 80.46366 28.71144 26.83979 13 H(1) 0.00150 6.71921 2.39758 2.24129 14 H(1) 0.00441 19.72564 7.03860 6.57977 15 C(13) 0.00034 0.38458 0.13723 0.12828 16 H(1) -0.00011 -0.48087 -0.17159 -0.16040 17 H(1) -0.00009 -0.41116 -0.14671 -0.13715 18 H(1) 0.00070 3.14858 1.12349 1.05025 19 O(17) 0.02316 -14.04062 -5.01004 -4.68345 20 O(17) 0.02875 -17.43090 -6.21978 -5.81432 21 O(17) 0.05883 -35.66134 -12.72485 -11.89534 22 O(17) 0.00143 -0.86623 -0.30909 -0.28894 23 H(1) -0.00014 -0.61627 -0.21990 -0.20557 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002908 -0.002248 -0.000659 2 Atom 0.003060 -0.001394 -0.001666 3 Atom 0.001187 -0.001814 0.000627 4 Atom 0.003230 -0.001623 -0.001607 5 Atom -0.011513 0.040640 -0.029127 6 Atom -0.001949 0.002522 -0.000573 7 Atom 0.000159 -0.002139 0.001980 8 Atom -0.286883 0.634475 -0.347592 9 Atom -0.109701 0.226431 -0.116730 10 Atom -0.041136 -0.001125 0.042261 11 Atom -0.008997 0.020059 -0.011062 12 Atom -0.002414 0.006790 -0.004376 13 Atom 0.009835 -0.002498 -0.007337 14 Atom -0.003366 -0.005029 0.008395 15 Atom 0.001870 -0.004387 0.002517 16 Atom 0.000967 -0.003081 0.002115 17 Atom 0.003155 -0.001918 -0.001237 18 Atom 0.003181 -0.001462 -0.001720 19 Atom -0.062791 0.254601 -0.191810 20 Atom -0.813505 1.722578 -0.909073 21 Atom -0.024876 0.014935 0.009941 22 Atom 0.056016 -0.017494 -0.038522 23 Atom 0.001115 0.002041 -0.003156 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000155 0.003413 0.000285 2 Atom -0.000251 0.001758 -0.000064 3 Atom -0.000076 0.003657 -0.000009 4 Atom 0.001282 0.002094 0.000651 5 Atom 0.009801 0.003988 0.003282 6 Atom 0.003212 0.004597 -0.012083 7 Atom -0.003513 0.008192 -0.003137 8 Atom -0.251733 0.004962 -0.009369 9 Atom 0.010777 0.007360 0.016237 10 Atom -0.009565 0.003639 0.015418 11 Atom 0.014924 -0.009142 -0.013325 12 Atom 0.002089 -0.003333 -0.005072 13 Atom 0.006752 -0.002113 -0.000761 14 Atom 0.001942 -0.008315 -0.003720 15 Atom 0.001088 -0.005770 -0.003662 16 Atom 0.001118 -0.007406 -0.000843 17 Atom -0.000109 -0.003144 0.000112 18 Atom 0.002430 -0.003167 -0.000852 19 Atom 0.220763 -0.070828 -0.068755 20 Atom 0.544090 -0.017546 -0.114249 21 Atom -0.020326 -0.028532 0.055685 22 Atom -0.027713 -0.006665 -0.000829 23 Atom -0.002036 0.000528 -0.001682 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0029 -0.388 -0.138 -0.129 -0.4618 -0.4505 0.7641 1 C(13) Bbb -0.0021 -0.280 -0.100 -0.093 -0.2351 0.8928 0.3844 Bcc 0.0050 0.668 0.238 0.223 0.8553 0.0021 0.5182 Baa -0.0022 -1.200 -0.428 -0.400 -0.3152 -0.0216 0.9488 2 H(1) Bbb -0.0014 -0.751 -0.268 -0.250 0.0416 0.9985 0.0365 Bcc 0.0037 1.950 0.696 0.651 0.9481 -0.0510 0.3138 Baa -0.0028 -1.474 -0.526 -0.492 -0.6791 -0.0472 0.7325 3 H(1) Bbb -0.0018 -0.967 -0.345 -0.323 -0.0250 0.9988 0.0412 Bcc 0.0046 2.441 0.871 0.814 0.7336 -0.0097 0.6795 Baa -0.0024 -1.302 -0.465 -0.434 -0.2675 -0.3081 0.9130 4 H(1) Bbb -0.0019 -1.020 -0.364 -0.340 -0.3187 0.9225 0.2179 Bcc 0.0044 2.322 0.829 0.775 0.9093 0.2327 0.3449 Baa -0.0300 -4.027 -1.437 -1.343 -0.2019 -0.0175 0.9793 5 C(13) Bbb -0.0126 -1.695 -0.605 -0.565 0.9624 -0.1891 0.1950 Bcc 0.0426 5.722 2.042 1.909 0.1817 0.9818 0.0550 Baa -0.0138 -1.855 -0.662 -0.619 -0.4252 0.5905 0.6859 6 C(13) Bbb 0.0006 0.086 0.031 0.029 0.9040 0.3149 0.2893 Bcc 0.0132 1.769 0.631 0.590 -0.0451 0.7431 -0.6677 Baa -0.0072 -3.866 -1.380 -1.290 0.7634 0.1374 -0.6311 7 H(1) Bbb -0.0037 -1.994 -0.711 -0.665 0.1167 0.9317 0.3440 Bcc 0.0110 5.860 2.091 1.955 0.6353 -0.3362 0.6952 Baa -0.3525 -47.298 -16.877 -15.777 0.8604 0.2151 -0.4619 8 C(13) Bbb -0.3464 -46.483 -16.586 -15.505 0.4454 0.1228 0.8869 Bcc 0.6989 93.781 33.464 31.282 -0.2475 0.9688 -0.0098 Baa -0.1216 -64.862 -23.144 -21.635 -0.5110 -0.0243 0.8593 9 H(1) Bbb -0.1060 -56.556 -20.181 -18.865 0.8590 -0.0527 0.5093 Bcc 0.2276 121.418 43.325 40.501 0.0329 0.9983 0.0478 Baa -0.0439 -23.422 -8.358 -7.813 0.9654 0.2465 -0.0849 10 H(1) Bbb -0.0033 -1.754 -0.626 -0.585 -0.2606 0.9206 -0.2908 Bcc 0.0472 25.176 8.984 8.398 0.0065 0.3029 0.9530 Baa -0.0192 -2.580 -0.921 -0.861 0.6666 -0.0004 0.7455 11 C(13) Bbb -0.0130 -1.738 -0.620 -0.580 0.6374 -0.5183 -0.5702 Bcc 0.0322 4.319 1.541 1.441 0.3866 0.8552 -0.3452 Baa -0.0076 -4.033 -1.439 -1.345 0.4590 0.2359 0.8565 12 H(1) Bbb -0.0020 -1.089 -0.389 -0.363 0.8494 -0.3992 -0.3452 Bcc 0.0096 5.123 1.828 1.709 0.2605 0.8860 -0.3836 Baa -0.0076 -4.052 -1.446 -1.352 0.1291 -0.0229 0.9914 13 H(1) Bbb -0.0055 -2.916 -1.040 -0.973 -0.3943 0.9161 0.0725 Bcc 0.0131 6.968 2.486 2.324 0.9099 0.4003 -0.1092 Baa -0.0077 -4.092 -1.460 -1.365 0.8888 -0.0082 0.4581 14 H(1) Bbb -0.0060 -3.186 -1.137 -1.063 -0.0933 0.9756 0.1986 Bcc 0.0136 7.278 2.597 2.428 -0.4486 -0.2193 0.8664 Baa -0.0063 -0.845 -0.302 -0.282 0.2465 0.8272 0.5050 15 C(13) Bbb -0.0026 -0.345 -0.123 -0.115 0.7289 -0.5016 0.4659 Bcc 0.0089 1.190 0.425 0.397 -0.6387 -0.2532 0.7266 Baa -0.0059 -3.154 -1.125 -1.052 0.7366 -0.0914 0.6701 16 H(1) Bbb -0.0032 -1.715 -0.612 -0.572 -0.0086 0.9895 0.1445 Bcc 0.0091 4.868 1.737 1.624 -0.6763 -0.1122 0.7280 Baa -0.0029 -1.536 -0.548 -0.512 0.4608 -0.0515 0.8860 17 H(1) Bbb -0.0019 -1.024 -0.365 -0.341 0.0434 0.9984 0.0355 Bcc 0.0048 2.559 0.913 0.854 0.8864 -0.0221 -0.4623 Baa -0.0034 -1.792 -0.639 -0.598 0.4989 -0.2690 0.8239 18 H(1) Bbb -0.0023 -1.225 -0.437 -0.409 -0.1703 0.9017 0.3975 Bcc 0.0057 3.017 1.077 1.007 0.8498 0.3386 -0.4040 Baa -0.2264 16.382 5.846 5.464 0.5293 -0.1229 0.8395 19 O(17) Bbb -0.1566 11.335 4.044 3.781 0.7140 -0.4700 -0.5190 Bcc 0.3830 -27.717 -9.890 -9.245 0.4584 0.8740 -0.1610 Baa -0.9277 67.131 23.954 22.392 0.8999 -0.2014 -0.3868 20 O(17) Bbb -0.9115 65.954 23.534 22.000 0.3870 -0.0400 0.9212 Bcc 1.8392 -133.085 -47.488 -44.392 0.2010 0.9787 -0.0420 Baa -0.0470 3.398 1.213 1.134 0.4815 -0.4935 0.7243 21 O(17) Bbb -0.0326 2.358 0.841 0.787 0.8183 0.5491 -0.1699 Bcc 0.0796 -5.757 -2.054 -1.920 -0.3139 0.6745 0.6682 Baa -0.0395 2.861 1.021 0.954 0.1236 0.1921 0.9736 22 O(17) Bbb -0.0261 1.890 0.674 0.630 0.2957 0.9294 -0.2209 Bcc 0.0656 -4.750 -1.695 -1.584 0.9473 -0.3152 -0.0581 Baa -0.0037 -1.950 -0.696 -0.650 0.0173 0.2889 0.9572 23 H(1) Bbb -0.0004 -0.209 -0.075 -0.070 0.8124 0.5540 -0.1819 Bcc 0.0040 2.159 0.770 0.720 -0.5828 0.7808 -0.2251 --------------------------------------------------------------------------------- 1\1\GINC-NODE232\FTS\UwB97XD\Aug-CC-pVTZ\C6H13O4(2)\ROOT\25-Nov-2017\0 \\# opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz\ \Titel\\0,2\C,-1.7855247669,-0.8360671135,-1.0792821449\H,-2.556201568 2,-0.1177188411,-0.8163274102\H,-1.4422250776,-0.6251484934,-2.0919681 413\H,-2.208602566,-1.8396780253,-1.0588935926\C,-0.6308181102,-0.7536 94835,-0.0950623418\C,0.1028459265,0.6319219971,-0.1529181203\H,0.1143 749275,0.9580141599,-1.1968869796\C,1.5122555141,0.5732322735,0.382880 3232\H,1.7047309938,-0.7622134595,0.3919529666\H,1.5632116807,0.805255 2351,1.444583225\C,2.5976570992,1.176972254,-0.459576262\H,2.436991946 3,2.2548167728,-0.5680633365\H,3.5786282706,1.0308725096,-0.0109823457 \H,2.6062626545,0.741381099,-1.4592378559\C,-1.0696403434,-1.102891081 3,1.3174386292\H,-0.2516085392,-1.0264192903,2.0293268682\H,-1.8642012 706,-0.4286237891,1.629997202\H,-1.4445481043,-2.1255136433,1.33269361 02\O,0.3090898523,-1.6979093257,-0.6232280245\O,1.3665516042,-1.869138 1104,0.25714925\O,-0.5267858053,1.6349691431,0.6408438628\O,-1.7773915 978,1.9912076499,0.052442857\H,-1.5956747201,2.8914219141,-0.234415238 9\\Version=EM64L-G09RevD.01\State=2-A\HF=-537.1364827\S2=0.758348\S2-1 =0.\S2A=0.75004\RMSD=7.716e-09\RMSF=1.778e-06\Dipole=-0.0400111,1.2513 409,-0.2484162\Quadrupole=0.9050359,-0.4517334,-0.4533025,3.1266187,1. 4192723,-2.9835359\PG=C01 [X(C6H13O4)]\\@ THOSE WHO ASPIRE NOT TO GUESS AND DIVINE, BUT TO DISCOVER AND KNOW, WHO PROPOSE NOT TO DEVISE MIMIC AND FABULOUS WORLDS OF THEIR OWN, BUT TO EXAMINE AND DISSECT THE NATURE OF THIS VERY WORLD ITSELF, MUST GO TO THE FACTS THEMSELVES FOR EVERYTHING. -- FRANCIS BACON, 1620 Job cpu time: 8 days 4 hours 41 minutes 7.8 seconds. File lengths (MBytes): RWF= 1452 Int= 0 D2E= 0 Chk= 59 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 25 06:59:17 2017. 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: "23-mhp-avtz-16ooh-15-ts68.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,-1.7855247669,-0.8360671135,-1.0792821449 H,0,-2.5562015682,-0.1177188411,-0.8163274102 H,0,-1.4422250776,-0.6251484934,-2.0919681413 H,0,-2.208602566,-1.8396780253,-1.0588935926 C,0,-0.6308181102,-0.753694835,-0.0950623418 C,0,0.1028459265,0.6319219971,-0.1529181203 H,0,0.1143749275,0.9580141599,-1.1968869796 C,0,1.5122555141,0.5732322735,0.3828803232 H,0,1.7047309938,-0.7622134595,0.3919529666 H,0,1.5632116807,0.8052552351,1.444583225 C,0,2.5976570992,1.176972254,-0.459576262 H,0,2.4369919463,2.2548167728,-0.5680633365 H,0,3.5786282706,1.0308725096,-0.0109823457 H,0,2.6062626545,0.741381099,-1.4592378559 C,0,-1.0696403434,-1.1028910813,1.3174386292 H,0,-0.2516085392,-1.0264192903,2.0293268682 H,0,-1.8642012706,-0.4286237891,1.629997202 H,0,-1.4445481043,-2.1255136433,1.3326936102 O,0,0.3090898523,-1.6979093257,-0.6232280245 O,0,1.3665516042,-1.8691381104,0.25714925 O,0,-0.5267858053,1.6349691431,0.6408438628 O,0,-1.7773915978,1.9912076499,0.052442857 H,0,-1.5956747201,2.8914219141,-0.2344152389 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0859 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0899 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0893 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5195 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5689 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5198 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4332 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0938 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.509 calculate D2E/DX2 analytically ! ! R10 R(6,21) 1.4257 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.088 calculate D2E/DX2 analytically ! ! R12 R(8,11) 1.5008 calculate D2E/DX2 analytically ! ! R13 R(9,20) 1.1653 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0951 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0885 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0905 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0871 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.088 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0893 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.3866 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.4273 calculate D2E/DX2 analytically ! ! R22 R(22,23) 0.9621 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.6954 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.2265 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.2815 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.5431 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.609 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.449 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 112.2936 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 111.7241 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 102.9418 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 111.8527 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 105.1643 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 112.3654 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.6635 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 112.9126 calculate D2E/DX2 analytically ! ! A15 A(5,6,21) 113.2224 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 109.9171 calculate D2E/DX2 analytically ! ! A17 A(7,6,21) 109.0447 calculate D2E/DX2 analytically ! ! A18 A(8,6,21) 104.0146 calculate D2E/DX2 analytically ! ! A19 A(6,8,10) 112.4553 calculate D2E/DX2 analytically ! ! A20 A(6,8,11) 117.4223 calculate D2E/DX2 analytically ! ! A21 A(10,8,11) 115.3493 calculate D2E/DX2 analytically ! ! A22 A(8,11,12) 110.2085 calculate D2E/DX2 analytically ! ! A23 A(8,11,13) 111.4959 calculate D2E/DX2 analytically ! ! A24 A(8,11,14) 111.0764 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 107.7663 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 107.6672 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 108.4856 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 112.0361 calculate D2E/DX2 analytically ! ! A29 A(5,15,17) 109.6023 calculate D2E/DX2 analytically ! ! A30 A(5,15,18) 109.1538 calculate D2E/DX2 analytically ! ! A31 A(16,15,17) 108.5317 calculate D2E/DX2 analytically ! ! A32 A(16,15,18) 108.4125 calculate D2E/DX2 analytically ! ! A33 A(17,15,18) 109.0529 calculate D2E/DX2 analytically ! ! A34 A(5,19,20) 110.3364 calculate D2E/DX2 analytically ! ! A35 A(9,20,19) 100.2228 calculate D2E/DX2 analytically ! ! A36 A(6,21,22) 109.4535 calculate D2E/DX2 analytically ! ! A37 A(21,22,23) 101.0084 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -64.4054 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 62.2075 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,19) -177.0061 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 55.8633 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,15) -177.5238 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,19) -56.7374 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 175.4087 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,15) -57.9784 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,19) 62.808 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) -36.4488 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,8) -157.9648 calculate D2E/DX2 analytically ! ! D12 D(1,5,6,21) 84.1665 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -162.9925 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 75.4916 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,21) -42.3771 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 74.7685 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) -46.7474 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,21) -164.6161 calculate D2E/DX2 analytically ! ! D19 D(1,5,15,16) -178.867 calculate D2E/DX2 analytically ! ! D20 D(1,5,15,17) -58.3285 calculate D2E/DX2 analytically ! ! D21 D(1,5,15,18) 61.0468 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) -52.0145 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) 68.524 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -172.1008 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 66.0054 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) -173.4561 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -54.0809 calculate D2E/DX2 analytically ! ! D28 D(1,5,19,20) -172.6261 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) 69.6272 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -52.2794 calculate D2E/DX2 analytically ! ! D31 D(5,6,8,10) -91.7203 calculate D2E/DX2 analytically ! ! D32 D(5,6,8,11) 130.859 calculate D2E/DX2 analytically ! ! D33 D(7,6,8,10) 148.0463 calculate D2E/DX2 analytically ! ! D34 D(7,6,8,11) 10.6256 calculate D2E/DX2 analytically ! ! D35 D(21,6,8,10) 31.4212 calculate D2E/DX2 analytically ! ! D36 D(21,6,8,11) -105.9995 calculate D2E/DX2 analytically ! ! D37 D(5,6,21,22) -69.3615 calculate D2E/DX2 analytically ! ! D38 D(7,6,21,22) 50.4672 calculate D2E/DX2 analytically ! ! D39 D(8,6,21,22) 167.6998 calculate D2E/DX2 analytically ! ! D40 D(6,8,11,12) 63.6619 calculate D2E/DX2 analytically ! ! D41 D(6,8,11,13) -176.7063 calculate D2E/DX2 analytically ! ! D42 D(6,8,11,14) -55.5764 calculate D2E/DX2 analytically ! ! D43 D(10,8,11,12) -72.5549 calculate D2E/DX2 analytically ! ! D44 D(10,8,11,13) 47.0769 calculate D2E/DX2 analytically ! ! D45 D(10,8,11,14) 168.2067 calculate D2E/DX2 analytically ! ! D46 D(5,19,20,9) -54.1965 calculate D2E/DX2 analytically ! ! D47 D(6,21,22,23) -111.9033 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 -1.785525 -0.836067 -1.079282 2 1 0 -2.556202 -0.117719 -0.816327 3 1 0 -1.442225 -0.625148 -2.091968 4 1 0 -2.208603 -1.839678 -1.058894 5 6 0 -0.630818 -0.753695 -0.095062 6 6 0 0.102846 0.631922 -0.152918 7 1 0 0.114375 0.958014 -1.196887 8 6 0 1.512256 0.573232 0.382880 9 1 0 1.704731 -0.762213 0.391953 10 1 0 1.563212 0.805255 1.444583 11 6 0 2.597657 1.176972 -0.459576 12 1 0 2.436992 2.254817 -0.568063 13 1 0 3.578628 1.030873 -0.010982 14 1 0 2.606263 0.741381 -1.459238 15 6 0 -1.069640 -1.102891 1.317439 16 1 0 -0.251609 -1.026419 2.029327 17 1 0 -1.864201 -0.428624 1.629997 18 1 0 -1.444548 -2.125514 1.332694 19 8 0 0.309090 -1.697909 -0.623228 20 8 0 1.366552 -1.869138 0.257149 21 8 0 -0.526786 1.634969 0.640844 22 8 0 -1.777392 1.991208 0.052443 23 1 0 -1.595675 2.891422 -0.234415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085869 0.000000 3 H 1.089896 1.767961 0.000000 4 H 1.089333 1.773360 1.769084 0.000000 5 C 1.519481 2.152159 2.159291 2.144233 0.000000 6 C 2.564973 2.841233 2.779818 3.503197 1.568931 7 H 2.615756 2.904136 2.393863 3.639004 2.167782 8 C 3.872906 4.297424 4.036081 4.663221 2.565527 9 H 3.788387 4.475585 4.011481 4.310460 2.385801 10 H 4.503096 4.788858 4.856532 5.243057 3.100742 11 C 4.862987 5.325951 4.715187 5.706093 3.779338 12 H 5.257809 5.533764 5.066045 6.211872 4.322769 13 H 5.779348 6.293169 5.681714 6.544480 4.572875 14 H 4.681934 5.272800 4.319491 5.477688 3.817711 15 C 2.515543 2.780897 3.462818 2.736246 1.519757 16 H 3.471683 3.772881 4.308556 3.745440 2.175134 17 H 2.740875 2.561256 3.750961 3.056112 2.145399 18 H 2.756187 3.144090 3.738905 2.526890 2.140685 19 O 2.310448 3.277832 2.524899 2.559038 1.433153 20 O 3.576153 4.428071 3.867181 3.809798 2.314682 21 O 3.263323 3.051851 3.662570 4.217913 2.501619 22 O 3.045382 2.410161 3.399434 4.012069 2.978402 23 H 3.826750 3.211878 3.979990 4.841358 3.773227 6 7 8 9 10 6 C 0.000000 7 H 1.093773 0.000000 8 C 1.508960 2.144246 0.000000 9 H 2.192381 2.830694 1.349276 0.000000 10 H 2.171341 3.016592 1.087954 1.893414 0.000000 11 C 2.572003 2.599665 1.500777 2.298447 2.198653 12 H 2.873042 2.733435 2.141765 3.249663 2.629728 13 H 3.501481 3.662339 2.152779 2.624691 2.496293 14 H 2.825871 2.515007 2.149075 2.549601 3.086132 15 C 2.558564 3.459921 3.216982 2.944439 3.254089 16 H 2.763680 3.805309 2.894976 2.564773 2.643961 17 H 2.858814 3.718710 3.736238 3.792270 3.647464 18 H 3.493554 4.282191 4.114373 3.558306 4.201017 19 O 2.385758 2.724138 2.760063 1.963144 3.480589 20 O 2.832033 3.416864 2.449941 1.165255 2.932755 21 O 1.425692 2.060730 2.313335 3.284524 2.387993 22 O 2.329190 2.491404 3.597446 4.452165 3.808434 23 H 2.827889 2.754757 3.926103 4.963272 4.141218 11 12 13 14 15 11 C 0.000000 12 H 1.095140 0.000000 13 H 1.088525 1.764005 0.000000 14 H 1.090476 1.764464 1.768260 0.000000 15 C 4.669543 5.208242 5.284321 4.962211 0.000000 16 H 4.378115 4.974085 4.802710 4.843824 1.087110 17 H 5.181934 5.525630 5.869185 5.558537 1.087960 18 H 5.518883 6.153578 6.082807 5.694123 1.089287 19 O 3.678215 4.489438 4.302438 3.453412 2.453799 20 O 3.362753 4.339795 3.657217 3.361202 2.765209 21 O 3.344074 3.260314 4.200504 3.876188 2.871994 22 O 4.479531 4.267967 5.441803 4.802465 3.416807 23 H 4.535865 4.096216 5.503179 4.876386 4.317349 16 17 18 19 20 16 H 0.000000 17 H 1.765582 0.000000 18 H 1.765336 1.773114 0.000000 19 O 2.793086 3.378062 2.661526 0.000000 20 O 2.543468 3.794411 3.020729 1.386582 0.000000 21 O 3.014398 2.650570 3.932197 3.661235 4.001339 22 O 3.916907 2.889948 4.324028 4.291797 4.982826 23 H 4.720225 3.817177 5.258166 4.984101 5.628441 21 22 23 21 O 0.000000 22 O 1.427283 0.000000 23 H 1.867425 0.962130 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.712854 -0.964995 -1.110558 2 1 0 -2.527246 -0.284384 -0.881111 3 1 0 -1.360582 -0.760076 -2.121393 4 1 0 -2.080364 -1.989769 -1.072856 5 6 0 -0.585275 -0.794620 -0.106388 6 6 0 0.072032 0.627800 -0.185210 7 1 0 0.087423 0.928483 -1.236729 8 6 0 1.471019 0.660595 0.379343 9 1 0 1.736502 -0.661474 0.426221 10 1 0 1.486904 0.920903 1.435577 11 6 0 2.538915 1.302997 -0.456868 12 1 0 2.321451 2.367283 -0.595920 13 1 0 3.516845 1.222610 0.014384 14 1 0 2.592400 0.844318 -1.444739 15 6 0 -1.033654 -1.133123 1.305715 16 1 0 -0.236143 -0.993984 2.031267 17 1 0 -1.870499 -0.496630 1.585397 18 1 0 -1.351923 -2.174322 1.339712 19 8 0 0.416038 -1.697743 -0.591844 20 8 0 1.462677 -1.788436 0.313104 21 8 0 -0.628338 1.613363 0.570267 22 8 0 -1.884080 1.885110 -0.051346 23 1 0 -1.746245 2.786770 -0.357459 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4354990 1.2928903 0.8485423 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 621.4393805285 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 621.4236150503 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.55D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-15-ts68.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 = 0.7583 S= 0.5042 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.136482651 A.U. after 1 cycles NFock= 1 Conv=0.39D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7583 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7583, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 759 NBasis= 759 NAE= 41 NBE= 40 NFC= 0 NFV= 0 NROrb= 759 NOA= 41 NOB= 40 NVA= 718 NVB= 719 **** Warning!!: The largest alpha MO coefficient is 0.12116794D+03 **** Warning!!: The largest beta MO coefficient is 0.12589136D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.08D-14 1.39D-09 XBig12= 9.14D+01 2.92D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.08D-14 1.39D-09 XBig12= 1.26D+01 4.42D-01. 69 vectors produced by pass 2 Test12= 8.08D-14 1.39D-09 XBig12= 8.82D-01 1.26D-01. 69 vectors produced by pass 3 Test12= 8.08D-14 1.39D-09 XBig12= 1.67D-02 1.42D-02. 69 vectors produced by pass 4 Test12= 8.08D-14 1.39D-09 XBig12= 2.34D-04 1.40D-03. 69 vectors produced by pass 5 Test12= 8.08D-14 1.39D-09 XBig12= 3.17D-06 1.38D-04. 69 vectors produced by pass 6 Test12= 8.08D-14 1.39D-09 XBig12= 3.68D-08 1.19D-05. 55 vectors produced by pass 7 Test12= 8.08D-14 1.39D-09 XBig12= 3.71D-10 1.03D-06. 5 vectors produced by pass 8 Test12= 8.08D-14 1.39D-09 XBig12= 3.83D-12 9.73D-08. 3 vectors produced by pass 9 Test12= 8.08D-14 1.39D-09 XBig12= 4.87D-14 1.09D-08. 2 vectors produced by pass 10 Test12= 8.08D-14 1.39D-09 XBig12= 1.26D-15 2.30D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 548 with 72 vectors. Isotropic polarizability for W= 0.000000 100.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.32853 -19.32276 -19.31755 -19.30804 -10.35671 Alpha occ. eigenvalues -- -10.35652 -10.31879 -10.29439 -10.27641 -10.27302 Alpha occ. eigenvalues -- -1.25094 -1.24558 -1.03909 -0.99863 -0.90692 Alpha occ. eigenvalues -- -0.86530 -0.79482 -0.79250 -0.70867 -0.69021 Alpha occ. eigenvalues -- -0.63644 -0.61450 -0.58738 -0.57722 -0.56008 Alpha occ. eigenvalues -- -0.54706 -0.54331 -0.51461 -0.49658 -0.49324 Alpha occ. eigenvalues -- -0.47651 -0.47390 -0.46174 -0.45316 -0.44362 Alpha occ. eigenvalues -- -0.43576 -0.42157 -0.40003 -0.36608 -0.34934 Alpha occ. eigenvalues -- -0.30788 Alpha virt. eigenvalues -- 0.02462 0.03383 0.03872 0.03988 0.05159 Alpha virt. eigenvalues -- 0.05371 0.05499 0.05964 0.06513 0.07591 Alpha virt. eigenvalues -- 0.07673 0.07963 0.08241 0.09552 0.10239 Alpha virt. eigenvalues -- 0.10709 0.11065 0.11542 0.11842 0.12342 Alpha virt. eigenvalues -- 0.12508 0.13394 0.13631 0.13796 0.14112 Alpha virt. eigenvalues -- 0.14455 0.14933 0.15416 0.15773 0.15900 Alpha virt. eigenvalues -- 0.16622 0.17055 0.17692 0.18309 0.18320 Alpha virt. eigenvalues -- 0.18649 0.19038 0.19876 0.20495 0.21216 Alpha virt. eigenvalues -- 0.21694 0.22182 0.22260 0.23100 0.23277 Alpha virt. eigenvalues -- 0.23971 0.24453 0.24757 0.24866 0.25439 Alpha virt. eigenvalues -- 0.26243 0.26559 0.26949 0.27222 0.27904 Alpha virt. eigenvalues -- 0.28224 0.28550 0.29522 0.29753 0.29885 Alpha virt. eigenvalues -- 0.30441 0.30787 0.31523 0.32216 0.32561 Alpha virt. eigenvalues -- 0.33127 0.33472 0.34137 0.34416 0.34807 Alpha virt. eigenvalues -- 0.35821 0.36014 0.36198 0.36355 0.36654 Alpha virt. eigenvalues -- 0.37422 0.37498 0.37973 0.38273 0.39238 Alpha virt. eigenvalues -- 0.39425 0.40006 0.40148 0.40495 0.41137 Alpha virt. eigenvalues -- 0.41539 0.41875 0.42484 0.42652 0.42807 Alpha virt. eigenvalues -- 0.43084 0.43818 0.44262 0.44486 0.45648 Alpha virt. eigenvalues -- 0.46109 0.46346 0.46571 0.47010 0.47544 Alpha virt. eigenvalues -- 0.47745 0.48212 0.48827 0.49064 0.49690 Alpha virt. eigenvalues -- 0.49949 0.50571 0.51148 0.51437 0.51886 Alpha virt. eigenvalues -- 0.52259 0.52609 0.53669 0.53808 0.54048 Alpha virt. eigenvalues -- 0.54743 0.55156 0.55836 0.56479 0.56651 Alpha virt. eigenvalues -- 0.56888 0.57643 0.58287 0.58479 0.59221 Alpha virt. eigenvalues -- 0.59780 0.59956 0.60502 0.61368 0.62459 Alpha virt. eigenvalues -- 0.63154 0.63648 0.63783 0.64230 0.64942 Alpha virt. eigenvalues -- 0.65649 0.66435 0.66872 0.67226 0.67803 Alpha virt. eigenvalues -- 0.68593 0.69307 0.70908 0.71296 0.71711 Alpha virt. eigenvalues -- 0.72535 0.73334 0.73956 0.74117 0.74205 Alpha virt. eigenvalues -- 0.76119 0.76394 0.76453 0.77903 0.78634 Alpha virt. eigenvalues -- 0.78815 0.79638 0.79726 0.80092 0.80942 Alpha virt. eigenvalues -- 0.81351 0.81987 0.82310 0.82651 0.82934 Alpha virt. eigenvalues -- 0.84615 0.85002 0.85182 0.85911 0.86780 Alpha virt. eigenvalues -- 0.87495 0.87588 0.88415 0.89031 0.89761 Alpha virt. eigenvalues -- 0.90095 0.90438 0.91285 0.91482 0.92408 Alpha virt. eigenvalues -- 0.92737 0.92913 0.93308 0.93751 0.94712 Alpha virt. eigenvalues -- 0.95332 0.96079 0.96756 0.96857 0.97088 Alpha virt. eigenvalues -- 0.97284 0.98547 0.98988 0.99830 1.00293 Alpha virt. eigenvalues -- 1.00560 1.01629 1.02546 1.03318 1.03438 Alpha virt. eigenvalues -- 1.03565 1.04339 1.04894 1.06070 1.06506 Alpha virt. eigenvalues -- 1.06994 1.07811 1.08258 1.09073 1.10218 Alpha virt. eigenvalues -- 1.10607 1.11141 1.11341 1.11915 1.12767 Alpha virt. eigenvalues -- 1.13316 1.13748 1.14532 1.14825 1.15198 Alpha virt. eigenvalues -- 1.16118 1.16199 1.16990 1.18024 1.18376 Alpha virt. eigenvalues -- 1.19153 1.19789 1.20641 1.20970 1.21861 Alpha virt. eigenvalues -- 1.22116 1.23112 1.23372 1.24069 1.24972 Alpha virt. eigenvalues -- 1.25697 1.26015 1.26493 1.28092 1.28803 Alpha virt. eigenvalues -- 1.29628 1.29787 1.31048 1.32364 1.33307 Alpha virt. eigenvalues -- 1.34199 1.34478 1.35037 1.35568 1.36298 Alpha virt. eigenvalues -- 1.36946 1.38045 1.38063 1.38549 1.39402 Alpha virt. eigenvalues -- 1.41440 1.41869 1.42422 1.42771 1.43347 Alpha virt. eigenvalues -- 1.43845 1.44344 1.44835 1.45704 1.46828 Alpha virt. eigenvalues -- 1.47477 1.47750 1.48559 1.49226 1.49969 Alpha virt. eigenvalues -- 1.50175 1.51352 1.51972 1.52880 1.53207 Alpha virt. eigenvalues -- 1.54410 1.54951 1.55500 1.55751 1.56473 Alpha virt. eigenvalues -- 1.56717 1.58346 1.58722 1.58817 1.59297 Alpha virt. eigenvalues -- 1.60077 1.60484 1.61423 1.62178 1.62463 Alpha virt. eigenvalues -- 1.63837 1.63989 1.64701 1.65127 1.65725 Alpha virt. eigenvalues -- 1.66383 1.66596 1.68081 1.68300 1.68774 Alpha virt. eigenvalues -- 1.69571 1.70525 1.71454 1.71926 1.73170 Alpha virt. eigenvalues -- 1.73460 1.73945 1.74630 1.75072 1.76074 Alpha virt. eigenvalues -- 1.76964 1.77339 1.78073 1.78525 1.79809 Alpha virt. eigenvalues -- 1.80471 1.80619 1.81464 1.81886 1.82860 Alpha virt. eigenvalues -- 1.83575 1.83796 1.85656 1.85853 1.86686 Alpha virt. eigenvalues -- 1.87288 1.89178 1.89599 1.90671 1.90816 Alpha virt. eigenvalues -- 1.92027 1.92385 1.93402 1.93712 1.94269 Alpha virt. eigenvalues -- 1.95320 1.97111 1.97226 1.98881 1.99088 Alpha virt. eigenvalues -- 2.00247 2.01248 2.01507 2.01725 2.02742 Alpha virt. eigenvalues -- 2.04263 2.05914 2.06192 2.07702 2.09013 Alpha virt. eigenvalues -- 2.10367 2.10902 2.11196 2.11595 2.12388 Alpha virt. eigenvalues -- 2.13629 2.13862 2.14878 2.16319 2.16680 Alpha virt. eigenvalues -- 2.18382 2.19616 2.21253 2.21374 2.21558 Alpha virt. eigenvalues -- 2.23702 2.24213 2.25382 2.25863 2.26122 Alpha virt. eigenvalues -- 2.26763 2.28183 2.28480 2.30231 2.32663 Alpha virt. eigenvalues -- 2.33425 2.34931 2.35661 2.35917 2.36581 Alpha virt. eigenvalues -- 2.39184 2.40205 2.41268 2.41987 2.42296 Alpha virt. eigenvalues -- 2.43473 2.45178 2.45758 2.48256 2.48501 Alpha virt. eigenvalues -- 2.49601 2.50458 2.51442 2.52950 2.54696 Alpha virt. eigenvalues -- 2.55833 2.56646 2.58931 2.61735 2.63915 Alpha virt. eigenvalues -- 2.64359 2.64871 2.66815 2.67964 2.70075 Alpha virt. eigenvalues -- 2.72545 2.73917 2.74477 2.75599 2.76371 Alpha virt. eigenvalues -- 2.79886 2.80340 2.82265 2.83102 2.84197 Alpha virt. eigenvalues -- 2.85665 2.87849 2.89749 2.91493 2.92910 Alpha virt. eigenvalues -- 2.93936 2.95311 2.97471 2.98523 3.00825 Alpha virt. eigenvalues -- 3.02138 3.03524 3.04753 3.06225 3.08457 Alpha virt. eigenvalues -- 3.10279 3.12572 3.15341 3.17905 3.19173 Alpha virt. eigenvalues -- 3.19322 3.21797 3.23660 3.24248 3.24771 Alpha virt. eigenvalues -- 3.26212 3.27637 3.29243 3.30900 3.33016 Alpha virt. eigenvalues -- 3.34653 3.36882 3.38059 3.39098 3.40131 Alpha virt. eigenvalues -- 3.41012 3.41621 3.43952 3.45030 3.45597 Alpha virt. eigenvalues -- 3.46603 3.47845 3.49087 3.49900 3.51490 Alpha virt. eigenvalues -- 3.51753 3.52520 3.54412 3.55227 3.55737 Alpha virt. eigenvalues -- 3.57233 3.58372 3.60316 3.61087 3.61914 Alpha virt. eigenvalues -- 3.62613 3.63082 3.64556 3.65064 3.67133 Alpha virt. eigenvalues -- 3.67284 3.67797 3.68935 3.70120 3.71921 Alpha virt. eigenvalues -- 3.72549 3.73123 3.74426 3.75175 3.76061 Alpha virt. eigenvalues -- 3.76765 3.77754 3.79133 3.80508 3.81465 Alpha virt. eigenvalues -- 3.82286 3.84250 3.84834 3.86058 3.86753 Alpha virt. eigenvalues -- 3.87877 3.89463 3.91494 3.91983 3.92182 Alpha virt. eigenvalues -- 3.93885 3.94648 3.96306 3.97098 3.97959 Alpha virt. eigenvalues -- 3.99317 4.01356 4.01681 4.02527 4.03385 Alpha virt. eigenvalues -- 4.06354 4.06758 4.07708 4.08410 4.09341 Alpha virt. eigenvalues -- 4.10916 4.11845 4.12798 4.14434 4.15765 Alpha virt. eigenvalues -- 4.16214 4.17012 4.18288 4.18919 4.19951 Alpha virt. eigenvalues -- 4.22066 4.23573 4.24305 4.24863 4.25912 Alpha virt. eigenvalues -- 4.26640 4.28213 4.30095 4.31358 4.32309 Alpha virt. eigenvalues -- 4.33742 4.35331 4.35882 4.37771 4.38980 Alpha virt. eigenvalues -- 4.40657 4.41983 4.43483 4.44816 4.45539 Alpha virt. eigenvalues -- 4.46315 4.47975 4.51648 4.52533 4.53076 Alpha virt. eigenvalues -- 4.53788 4.54774 4.55905 4.57473 4.57918 Alpha virt. eigenvalues -- 4.59598 4.60579 4.62359 4.63201 4.63800 Alpha virt. eigenvalues -- 4.65911 4.66394 4.68338 4.69801 4.70649 Alpha virt. eigenvalues -- 4.72022 4.72456 4.73393 4.75422 4.76818 Alpha virt. eigenvalues -- 4.78427 4.79035 4.81339 4.83711 4.84486 Alpha virt. eigenvalues -- 4.85572 4.88366 4.89398 4.91130 4.92243 Alpha virt. eigenvalues -- 4.93953 4.95397 4.96070 4.97310 4.97994 Alpha virt. eigenvalues -- 5.02713 5.03590 5.03868 5.06273 5.07023 Alpha virt. eigenvalues -- 5.07663 5.09118 5.09469 5.11013 5.12038 Alpha virt. eigenvalues -- 5.13276 5.14635 5.16686 5.17316 5.18638 Alpha virt. eigenvalues -- 5.20511 5.21621 5.23422 5.24336 5.25209 Alpha virt. eigenvalues -- 5.26336 5.28775 5.30485 5.31067 5.32282 Alpha virt. eigenvalues -- 5.33447 5.35434 5.36551 5.38061 5.39694 Alpha virt. eigenvalues -- 5.40815 5.44045 5.45376 5.47059 5.47553 Alpha virt. eigenvalues -- 5.50630 5.52121 5.53276 5.56201 5.56782 Alpha virt. eigenvalues -- 5.58737 5.59624 5.63548 5.65739 5.69025 Alpha virt. eigenvalues -- 5.70376 5.74565 5.78285 5.81438 5.83859 Alpha virt. eigenvalues -- 5.86749 5.87318 5.89549 5.90343 5.92977 Alpha virt. eigenvalues -- 5.95767 5.97481 5.98301 6.01555 6.03743 Alpha virt. eigenvalues -- 6.05610 6.08522 6.13262 6.14533 6.19610 Alpha virt. eigenvalues -- 6.22761 6.28334 6.30150 6.33521 6.37940 Alpha virt. eigenvalues -- 6.40632 6.44689 6.48161 6.49640 6.52284 Alpha virt. eigenvalues -- 6.55702 6.58060 6.59003 6.61213 6.62085 Alpha virt. eigenvalues -- 6.67043 6.67761 6.68578 6.70884 6.73770 Alpha virt. eigenvalues -- 6.75560 6.76492 6.77163 6.79235 6.82689 Alpha virt. eigenvalues -- 6.86831 6.89358 6.92422 6.97420 6.99485 Alpha virt. eigenvalues -- 7.01127 7.02923 7.06248 7.09217 7.09755 Alpha virt. eigenvalues -- 7.12722 7.13485 7.16753 7.18492 7.22643 Alpha virt. eigenvalues -- 7.23178 7.27411 7.29100 7.36354 7.45016 Alpha virt. eigenvalues -- 7.50648 7.53009 7.56940 7.65278 7.67268 Alpha virt. eigenvalues -- 7.73224 7.87803 7.91928 8.01835 8.12301 Alpha virt. eigenvalues -- 8.24972 8.39819 8.52406 14.59080 15.26924 Alpha virt. eigenvalues -- 15.70784 16.03655 17.31251 17.78300 18.16221 Alpha virt. eigenvalues -- 18.63933 18.91610 19.67814 Beta occ. eigenvalues -- -19.32788 -19.32248 -19.31591 -19.29736 -10.35680 Beta occ. eigenvalues -- -10.35623 -10.31120 -10.29451 -10.27643 -10.27298 Beta occ. eigenvalues -- -1.24874 -1.23345 -1.03642 -0.98238 -0.89490 Beta occ. eigenvalues -- -0.85903 -0.79431 -0.78992 -0.69677 -0.68044 Beta occ. eigenvalues -- -0.63273 -0.61006 -0.57743 -0.56812 -0.55691 Beta occ. eigenvalues -- -0.54328 -0.52988 -0.49911 -0.49314 -0.49168 Beta occ. eigenvalues -- -0.47240 -0.47178 -0.45954 -0.44833 -0.43937 Beta occ. eigenvalues -- -0.42323 -0.41122 -0.39303 -0.36147 -0.33192 Beta virt. eigenvalues -- -0.04823 0.02578 0.03459 0.03941 0.04017 Beta virt. eigenvalues -- 0.05244 0.05429 0.05618 0.06045 0.06569 Beta virt. eigenvalues -- 0.07629 0.07754 0.08073 0.08309 0.09860 Beta virt. eigenvalues -- 0.10310 0.10829 0.11138 0.11637 0.11935 Beta virt. eigenvalues -- 0.12395 0.12623 0.13448 0.13711 0.14098 Beta virt. eigenvalues -- 0.14198 0.14562 0.14981 0.15500 0.15933 Beta virt. eigenvalues -- 0.16083 0.16732 0.17261 0.17740 0.18393 Beta virt. eigenvalues -- 0.18434 0.18715 0.19182 0.20072 0.20582 Beta virt. eigenvalues -- 0.21461 0.21864 0.22321 0.22382 0.23207 Beta virt. eigenvalues -- 0.23478 0.24096 0.24572 0.24910 0.24967 Beta virt. eigenvalues -- 0.25575 0.26448 0.26711 0.27049 0.27505 Beta virt. eigenvalues -- 0.28047 0.28323 0.28677 0.29618 0.29953 Beta virt. eigenvalues -- 0.30003 0.30685 0.30863 0.31554 0.32387 Beta virt. eigenvalues -- 0.32631 0.33256 0.33600 0.34249 0.34515 Beta virt. eigenvalues -- 0.34863 0.35950 0.36090 0.36399 0.36504 Beta virt. eigenvalues -- 0.36714 0.37587 0.37643 0.38117 0.38364 Beta virt. eigenvalues -- 0.39356 0.39619 0.40108 0.40255 0.40546 Beta virt. eigenvalues -- 0.41321 0.41654 0.41970 0.42621 0.42890 Beta virt. eigenvalues -- 0.42929 0.43246 0.44073 0.44397 0.44761 Beta virt. eigenvalues -- 0.45755 0.46199 0.46458 0.46755 0.47044 Beta virt. eigenvalues -- 0.47718 0.47924 0.48368 0.48957 0.49131 Beta virt. eigenvalues -- 0.49819 0.50039 0.50697 0.51240 0.51505 Beta virt. eigenvalues -- 0.52036 0.52330 0.52808 0.53765 0.53851 Beta virt. eigenvalues -- 0.54166 0.54837 0.55271 0.56307 0.56565 Beta virt. eigenvalues -- 0.56697 0.56946 0.57748 0.58382 0.58685 Beta virt. eigenvalues -- 0.59330 0.59903 0.60221 0.60591 0.61394 Beta virt. eigenvalues -- 0.62604 0.63311 0.63712 0.63979 0.64354 Beta virt. eigenvalues -- 0.65029 0.65725 0.66534 0.66903 0.67310 Beta virt. eigenvalues -- 0.67873 0.68662 0.69429 0.70976 0.71367 Beta virt. eigenvalues -- 0.71786 0.72575 0.73400 0.74082 0.74205 Beta virt. eigenvalues -- 0.74295 0.76194 0.76434 0.76543 0.78084 Beta virt. eigenvalues -- 0.78725 0.78989 0.79696 0.79842 0.80144 Beta virt. eigenvalues -- 0.81008 0.81413 0.82038 0.82419 0.82751 Beta virt. eigenvalues -- 0.83080 0.84678 0.85079 0.85256 0.85977 Beta virt. eigenvalues -- 0.86910 0.87581 0.87669 0.88509 0.89154 Beta virt. eigenvalues -- 0.89879 0.90170 0.90509 0.91378 0.91544 Beta virt. eigenvalues -- 0.92455 0.92831 0.92948 0.93378 0.93848 Beta virt. eigenvalues -- 0.94755 0.95524 0.96184 0.96858 0.97131 Beta virt. eigenvalues -- 0.97202 0.97321 0.98628 0.99044 0.99922 Beta virt. eigenvalues -- 1.00483 1.00661 1.01744 1.02640 1.03377 Beta virt. eigenvalues -- 1.03532 1.03663 1.04463 1.05032 1.06145 Beta virt. eigenvalues -- 1.06741 1.07108 1.07879 1.08331 1.09160 Beta virt. eigenvalues -- 1.10297 1.10668 1.11239 1.11384 1.12003 Beta virt. eigenvalues -- 1.12820 1.13379 1.13818 1.14704 1.14857 Beta virt. eigenvalues -- 1.15274 1.16207 1.16261 1.17050 1.18099 Beta virt. eigenvalues -- 1.18458 1.19198 1.19885 1.20707 1.21040 Beta virt. eigenvalues -- 1.21964 1.22213 1.23232 1.23454 1.24100 Beta virt. eigenvalues -- 1.25000 1.25750 1.26083 1.26556 1.28123 Beta virt. eigenvalues -- 1.28911 1.29689 1.29844 1.31094 1.32424 Beta virt. eigenvalues -- 1.33431 1.34289 1.34576 1.35151 1.35619 Beta virt. eigenvalues -- 1.36366 1.37017 1.38084 1.38147 1.38607 Beta virt. eigenvalues -- 1.39458 1.41485 1.41946 1.42513 1.42815 Beta virt. eigenvalues -- 1.43416 1.43955 1.44405 1.44898 1.45768 Beta virt. eigenvalues -- 1.46888 1.47568 1.47923 1.48646 1.49295 Beta virt. eigenvalues -- 1.50056 1.50215 1.51499 1.52035 1.52970 Beta virt. eigenvalues -- 1.53405 1.54522 1.55065 1.55816 1.55846 Beta virt. eigenvalues -- 1.56568 1.56810 1.58460 1.58811 1.58969 Beta virt. eigenvalues -- 1.59394 1.60255 1.60520 1.61603 1.62233 Beta virt. eigenvalues -- 1.62661 1.64004 1.64062 1.64755 1.65200 Beta virt. eigenvalues -- 1.65826 1.66496 1.66660 1.68149 1.68397 Beta virt. eigenvalues -- 1.68879 1.69686 1.70651 1.71684 1.72091 Beta virt. eigenvalues -- 1.73295 1.73546 1.74080 1.74864 1.75191 Beta virt. eigenvalues -- 1.76239 1.77240 1.77518 1.78161 1.78830 Beta virt. eigenvalues -- 1.79886 1.80572 1.80698 1.81573 1.81970 Beta virt. eigenvalues -- 1.82981 1.83784 1.83944 1.85811 1.85955 Beta virt. eigenvalues -- 1.86877 1.87437 1.89350 1.89684 1.90790 Beta virt. eigenvalues -- 1.91022 1.92151 1.92639 1.93578 1.93812 Beta virt. eigenvalues -- 1.94462 1.95462 1.97236 1.97391 1.99110 Beta virt. eigenvalues -- 1.99223 2.00376 2.01377 2.01651 2.02081 Beta virt. eigenvalues -- 2.02873 2.04482 2.06080 2.06409 2.07762 Beta virt. eigenvalues -- 2.09214 2.10501 2.10983 2.11328 2.11766 Beta virt. eigenvalues -- 2.12588 2.13823 2.13984 2.15034 2.16513 Beta virt. eigenvalues -- 2.16848 2.18493 2.19689 2.21413 2.21560 Beta virt. eigenvalues -- 2.21678 2.23877 2.24466 2.25606 2.26169 Beta virt. eigenvalues -- 2.26261 2.27045 2.28321 2.28649 2.30547 Beta virt. eigenvalues -- 2.32857 2.33611 2.35200 2.35909 2.36101 Beta virt. eigenvalues -- 2.36820 2.39360 2.40361 2.41456 2.42153 Beta virt. eigenvalues -- 2.42691 2.43673 2.45403 2.45930 2.48410 Beta virt. eigenvalues -- 2.48653 2.49771 2.50654 2.51661 2.53218 Beta virt. eigenvalues -- 2.55038 2.56010 2.56957 2.59043 2.61946 Beta virt. eigenvalues -- 2.64366 2.64659 2.65117 2.66930 2.68357 Beta virt. eigenvalues -- 2.70297 2.72813 2.74116 2.74684 2.75835 Beta virt. eigenvalues -- 2.76477 2.80208 2.80581 2.82423 2.83345 Beta virt. eigenvalues -- 2.84456 2.85884 2.88393 2.89926 2.91726 Beta virt. eigenvalues -- 2.93165 2.94117 2.95716 2.97714 2.99241 Beta virt. eigenvalues -- 3.01058 3.02366 3.03813 3.04895 3.06566 Beta virt. eigenvalues -- 3.08630 3.10558 3.12719 3.15541 3.18135 Beta virt. eigenvalues -- 3.19372 3.19657 3.22058 3.23841 3.24492 Beta virt. eigenvalues -- 3.25013 3.26405 3.28018 3.29454 3.31106 Beta virt. eigenvalues -- 3.33300 3.34846 3.37211 3.38293 3.39257 Beta virt. eigenvalues -- 3.40387 3.41356 3.41843 3.44283 3.45182 Beta virt. eigenvalues -- 3.45898 3.46973 3.48081 3.49385 3.50126 Beta virt. eigenvalues -- 3.51625 3.51907 3.52731 3.54516 3.55384 Beta virt. eigenvalues -- 3.56233 3.57479 3.58506 3.60468 3.61290 Beta virt. eigenvalues -- 3.62117 3.63032 3.63288 3.64804 3.65301 Beta virt. eigenvalues -- 3.67343 3.67615 3.68063 3.69465 3.70361 Beta virt. eigenvalues -- 3.72247 3.72752 3.73274 3.74550 3.75443 Beta virt. eigenvalues -- 3.76181 3.76936 3.78029 3.79472 3.80744 Beta virt. eigenvalues -- 3.81863 3.82653 3.84369 3.85052 3.86323 Beta virt. eigenvalues -- 3.87292 3.88202 3.89634 3.91670 3.92214 Beta virt. eigenvalues -- 3.92546 3.94017 3.94898 3.96602 3.97293 Beta virt. eigenvalues -- 3.98204 3.99584 4.01662 4.02030 4.02714 Beta virt. eigenvalues -- 4.03592 4.06479 4.06891 4.07957 4.08800 Beta virt. eigenvalues -- 4.09471 4.11185 4.12151 4.12990 4.14572 Beta virt. eigenvalues -- 4.16042 4.16586 4.17432 4.18699 4.19053 Beta virt. eigenvalues -- 4.20311 4.22305 4.23934 4.24433 4.25130 Beta virt. eigenvalues -- 4.26198 4.27145 4.28366 4.30217 4.31707 Beta virt. eigenvalues -- 4.32572 4.33982 4.35646 4.36010 4.38004 Beta virt. eigenvalues -- 4.39197 4.40929 4.42164 4.43876 4.44995 Beta virt. eigenvalues -- 4.45697 4.46567 4.48194 4.51839 4.52665 Beta virt. eigenvalues -- 4.53339 4.53961 4.54923 4.56154 4.57614 Beta virt. eigenvalues -- 4.58090 4.59817 4.60677 4.62505 4.63535 Beta virt. eigenvalues -- 4.64003 4.66134 4.66620 4.68631 4.69868 Beta virt. eigenvalues -- 4.70869 4.72226 4.72633 4.73614 4.75537 Beta virt. eigenvalues -- 4.77058 4.78577 4.79196 4.81508 4.84047 Beta virt. eigenvalues -- 4.84833 4.85780 4.88569 4.89581 4.91376 Beta virt. eigenvalues -- 4.92376 4.94232 4.95643 4.96255 4.97539 Beta virt. eigenvalues -- 4.98141 5.03009 5.03854 5.04165 5.06505 Beta virt. eigenvalues -- 5.07121 5.07750 5.09353 5.09721 5.11121 Beta virt. eigenvalues -- 5.12194 5.13406 5.14810 5.16991 5.17463 Beta virt. eigenvalues -- 5.18939 5.20650 5.21844 5.23604 5.24456 Beta virt. eigenvalues -- 5.25370 5.26581 5.28960 5.30656 5.31316 Beta virt. eigenvalues -- 5.32367 5.33605 5.35601 5.36664 5.38172 Beta virt. eigenvalues -- 5.39885 5.41237 5.44249 5.45530 5.47253 Beta virt. eigenvalues -- 5.47667 5.50976 5.52344 5.53492 5.56461 Beta virt. eigenvalues -- 5.56888 5.58878 5.59737 5.63800 5.66006 Beta virt. eigenvalues -- 5.69361 5.70761 5.74939 5.78859 5.81993 Beta virt. eigenvalues -- 5.84111 5.87400 5.87482 5.89781 5.90798 Beta virt. eigenvalues -- 5.93147 5.95849 5.97680 5.98462 6.01927 Beta virt. eigenvalues -- 6.03831 6.05817 6.08628 6.13479 6.14764 Beta virt. eigenvalues -- 6.19829 6.22834 6.28685 6.30536 6.33755 Beta virt. eigenvalues -- 6.38481 6.41195 6.45197 6.48634 6.50655 Beta virt. eigenvalues -- 6.52425 6.55993 6.58222 6.59335 6.61318 Beta virt. eigenvalues -- 6.62234 6.67405 6.68041 6.69504 6.71143 Beta virt. eigenvalues -- 6.74015 6.76528 6.77272 6.77585 6.79404 Beta virt. eigenvalues -- 6.82802 6.87235 6.89519 6.92524 6.98848 Beta virt. eigenvalues -- 6.99984 7.01226 7.03266 7.06533 7.09815 Beta virt. eigenvalues -- 7.11071 7.13155 7.13799 7.17994 7.19740 Beta virt. eigenvalues -- 7.23178 7.23806 7.29246 7.29870 7.36636 Beta virt. eigenvalues -- 7.46156 7.51852 7.53326 7.58143 7.66242 Beta virt. eigenvalues -- 7.68523 7.73351 7.87956 7.92978 8.04097 Beta virt. eigenvalues -- 8.13673 8.25150 8.39927 8.52895 14.60432 Beta virt. eigenvalues -- 15.27030 15.70840 16.03898 17.31707 17.78367 Beta virt. eigenvalues -- 18.16241 18.64252 18.91981 19.67825 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.240153 0.409496 0.504848 0.440695 -0.854301 -0.059766 2 H 0.409496 0.410378 -0.014847 -0.019805 -0.082775 0.006552 3 H 0.504848 -0.014847 0.428140 -0.008857 -0.081923 -0.068370 4 H 0.440695 -0.019805 -0.008857 0.425252 -0.052921 0.007287 5 C -0.854301 -0.082775 -0.081923 -0.052921 7.090335 -0.811668 6 C -0.059766 0.006552 -0.068370 0.007287 -0.811668 7.082071 7 H -0.105930 -0.010524 -0.026782 0.004943 -0.078139 0.473333 8 C -0.023183 0.012178 0.001547 -0.003510 0.182461 -0.426413 9 H 0.003300 0.001029 -0.001052 0.000710 -0.045183 0.125499 10 H 0.005065 0.000678 0.001641 -0.000352 0.057553 -0.289431 11 C -0.002982 0.000493 -0.000760 -0.001005 -0.051577 -0.037145 12 H 0.000886 0.000008 -0.000168 -0.000018 -0.007030 -0.006444 13 H 0.000618 0.000044 -0.000103 -0.000064 -0.011692 -0.000377 14 H -0.000173 0.000070 0.000111 0.000054 0.006189 -0.025306 15 C -0.165031 -0.028369 0.009088 -0.041273 -0.571626 0.003976 16 H 0.033149 0.000209 0.003438 0.002770 -0.077410 -0.058985 17 H -0.040313 -0.000240 -0.004764 -0.002611 0.071355 -0.002020 18 H -0.040638 -0.004479 -0.000290 -0.018346 -0.110784 0.013233 19 O 0.043472 0.005632 0.015472 0.008817 -0.700837 0.128738 20 O 0.001912 0.002698 -0.004880 -0.001535 -0.050105 0.148763 21 O 0.015201 -0.010041 0.003704 0.004656 0.211383 -0.537749 22 O 0.016864 0.000832 0.013379 -0.005125 -0.047979 -0.093637 23 H 0.004025 -0.001650 0.000157 -0.000023 -0.005361 0.021745 7 8 9 10 11 12 1 C -0.105930 -0.023183 0.003300 0.005065 -0.002982 0.000886 2 H -0.010524 0.012178 0.001029 0.000678 0.000493 0.000008 3 H -0.026782 0.001547 -0.001052 0.001641 -0.000760 -0.000168 4 H 0.004943 -0.003510 0.000710 -0.000352 -0.001005 -0.000018 5 C -0.078139 0.182461 -0.045183 0.057553 -0.051577 -0.007030 6 C 0.473333 -0.426413 0.125499 -0.289431 -0.037145 -0.006444 7 H 0.685411 -0.218362 0.018520 -0.028604 -0.015066 -0.004560 8 C -0.218362 6.693766 0.052830 0.468277 -0.162603 -0.022091 9 H 0.018520 0.052830 0.408377 -0.057456 -0.006432 -0.000146 10 H -0.028604 0.468277 -0.057456 0.609539 -0.091353 -0.004360 11 C -0.015066 -0.162603 -0.006432 -0.091353 6.091798 0.402780 12 H -0.004560 -0.022091 -0.000146 -0.004360 0.402780 0.339976 13 H 0.000519 -0.057736 0.001885 -0.024982 0.492726 0.005504 14 H -0.007886 0.022607 -0.013584 0.007648 0.352543 0.002489 15 C 0.036748 -0.096243 -0.017308 -0.009282 -0.003685 -0.000118 16 H -0.004505 0.006542 -0.005145 0.001353 -0.003647 0.000010 17 H 0.003027 0.003047 -0.001691 -0.000372 0.000621 -0.000012 18 H 0.000278 -0.002466 -0.001819 -0.000203 0.000782 0.000019 19 O 0.018297 0.113130 0.048096 0.019595 0.002705 -0.000060 20 O 0.002979 -0.305925 0.048773 -0.061322 0.012271 0.001398 21 O -0.132833 0.119163 -0.011098 0.064921 0.023801 0.012397 22 O -0.015091 0.008573 0.001196 -0.005959 0.000019 -0.001027 23 H 0.015576 -0.004045 0.000659 -0.001235 -0.002700 -0.000478 13 14 15 16 17 18 1 C 0.000618 -0.000173 -0.165031 0.033149 -0.040313 -0.040638 2 H 0.000044 0.000070 -0.028369 0.000209 -0.000240 -0.004479 3 H -0.000103 0.000111 0.009088 0.003438 -0.004764 -0.000290 4 H -0.000064 0.000054 -0.041273 0.002770 -0.002611 -0.018346 5 C -0.011692 0.006189 -0.571626 -0.077410 0.071355 -0.110784 6 C -0.000377 -0.025306 0.003976 -0.058985 -0.002020 0.013233 7 H 0.000519 -0.007886 0.036748 -0.004505 0.003027 0.000278 8 C -0.057736 0.022607 -0.096243 0.006542 0.003047 -0.002466 9 H 0.001885 -0.013584 -0.017308 -0.005145 -0.001691 -0.001819 10 H -0.024982 0.007648 -0.009282 0.001353 -0.000372 -0.000203 11 C 0.492726 0.352543 -0.003685 -0.003647 0.000621 0.000782 12 H 0.005504 0.002489 -0.000118 0.000010 -0.000012 0.000019 13 H 0.406713 -0.013994 0.001973 -0.000092 -0.000157 0.000098 14 H -0.013994 0.379030 -0.002744 -0.000206 0.000388 -0.000249 15 C 0.001973 -0.002744 6.863226 0.423093 0.309617 0.532417 16 H -0.000092 -0.000206 0.423093 0.410432 -0.014031 -0.022203 17 H -0.000157 0.000388 0.309617 -0.014031 0.376170 0.006288 18 H 0.000098 -0.000249 0.532417 -0.022203 0.006288 0.420953 19 O 0.000335 0.004942 0.097487 -0.005557 -0.010087 -0.002026 20 O -0.001065 0.001490 -0.056956 0.017510 -0.001180 0.006216 21 O 0.000107 -0.005794 0.022121 0.024246 -0.002582 -0.000598 22 O -0.000008 0.000701 0.012317 -0.003055 -0.016493 0.001197 23 H -0.000074 -0.000329 -0.003008 0.000066 0.001440 -0.000255 19 20 21 22 23 1 C 0.043472 0.001912 0.015201 0.016864 0.004025 2 H 0.005632 0.002698 -0.010041 0.000832 -0.001650 3 H 0.015472 -0.004880 0.003704 0.013379 0.000157 4 H 0.008817 -0.001535 0.004656 -0.005125 -0.000023 5 C -0.700837 -0.050105 0.211383 -0.047979 -0.005361 6 C 0.128738 0.148763 -0.537749 -0.093637 0.021745 7 H 0.018297 0.002979 -0.132833 -0.015091 0.015576 8 C 0.113130 -0.305925 0.119163 0.008573 -0.004045 9 H 0.048096 0.048773 -0.011098 0.001196 0.000659 10 H 0.019595 -0.061322 0.064921 -0.005959 -0.001235 11 C 0.002705 0.012271 0.023801 0.000019 -0.002700 12 H -0.000060 0.001398 0.012397 -0.001027 -0.000478 13 H 0.000335 -0.001065 0.000107 -0.000008 -0.000074 14 H 0.004942 0.001490 -0.005794 0.000701 -0.000329 15 C 0.097487 -0.056956 0.022121 0.012317 -0.003008 16 H -0.005557 0.017510 0.024246 -0.003055 0.000066 17 H -0.010087 -0.001180 -0.002582 -0.016493 0.001440 18 H -0.002026 0.006216 -0.000598 0.001197 -0.000255 19 O 9.142445 -0.316302 -0.006824 0.004813 -0.000925 20 O -0.316302 9.138878 -0.001655 -0.001154 0.000140 21 O -0.006824 -0.001655 8.954123 -0.206554 0.016513 22 O 0.004813 -0.001154 -0.206554 8.439952 0.152871 23 H -0.000925 0.000140 0.016513 0.152871 0.706229 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.026523 -0.004874 0.003730 0.005664 -0.041808 0.021070 2 H -0.004874 -0.000577 0.000630 -0.001074 0.011057 -0.005361 3 H 0.003730 0.000630 -0.000734 0.000080 -0.006455 0.003562 4 H 0.005664 -0.001074 0.000080 0.002729 -0.015306 0.005289 5 C -0.041808 0.011057 -0.006455 -0.015306 0.116802 -0.052167 6 C 0.021070 -0.005361 0.003562 0.005289 -0.052167 0.082314 7 H -0.000182 0.000163 0.000299 0.000076 -0.012439 0.013169 8 C -0.021575 0.001913 -0.002943 -0.002772 0.053471 -0.148008 9 H 0.001042 -0.000102 0.000090 0.000058 -0.006291 0.002713 10 H -0.001658 0.000153 -0.000165 -0.000186 0.003860 -0.009170 11 C -0.000065 -0.000089 0.000241 0.000068 0.003075 0.006831 12 H 0.000089 -0.000025 0.000021 0.000009 -0.000268 0.003357 13 H 0.000149 -0.000002 0.000036 0.000010 0.000645 0.001096 14 H -0.000299 0.000025 -0.000063 -0.000044 0.000926 -0.000210 15 C 0.003461 -0.000660 -0.000192 0.001494 -0.011628 0.030067 16 H 0.001380 -0.000034 0.000204 0.000203 -0.004216 -0.000520 17 H -0.001148 -0.000165 -0.000064 -0.000226 0.003699 -0.001849 18 H -0.001462 0.000072 -0.000243 -0.000159 0.004001 -0.000152 19 O 0.005402 -0.000753 0.000167 0.004027 -0.011659 -0.022122 20 O 0.007609 -0.000607 0.000896 0.000705 -0.004082 0.055146 21 O -0.004578 0.000743 -0.000705 -0.000523 0.007494 -0.019830 22 O 0.002566 -0.000672 0.000392 0.000306 -0.003751 0.005600 23 H 0.000173 0.000048 0.000028 0.000010 -0.000470 0.000360 7 8 9 10 11 12 1 C -0.000182 -0.021575 0.001042 -0.001658 -0.000065 0.000089 2 H 0.000163 0.001913 -0.000102 0.000153 -0.000089 -0.000025 3 H 0.000299 -0.002943 0.000090 -0.000165 0.000241 0.000021 4 H 0.000076 -0.002772 0.000058 -0.000186 0.000068 0.000009 5 C -0.012439 0.053471 -0.006291 0.003860 0.003075 -0.000268 6 C 0.013169 -0.148008 0.002713 -0.009170 0.006831 0.003357 7 H -0.001240 0.009352 -0.000638 -0.002756 -0.001108 0.000373 8 C 0.009352 0.874184 -0.010928 0.036980 -0.014653 -0.008914 9 H -0.000638 -0.010928 -0.097387 -0.001409 0.002046 -0.000805 10 H -0.002756 0.036980 -0.001409 -0.028846 0.008026 0.001051 11 C -0.001108 -0.014653 0.002046 0.008026 -0.007061 0.011936 12 H 0.000373 -0.008914 -0.000805 0.001051 0.011936 0.011637 13 H 0.000298 -0.002231 0.002329 0.000450 -0.003278 -0.000198 14 H -0.000735 0.003836 0.001291 -0.000798 0.000129 0.001107 15 C 0.000154 -0.029671 -0.001290 -0.001525 0.001017 0.000149 16 H -0.000169 0.001991 -0.000251 0.000027 -0.000033 -0.000020 17 H -0.000058 0.001323 -0.000094 0.000051 -0.000148 -0.000005 18 H 0.000183 0.000895 -0.000697 0.000135 0.000108 0.000000 19 O 0.000494 0.051696 -0.001611 0.000710 -0.001862 -0.000534 20 O 0.003950 -0.182791 -0.020673 -0.006722 -0.000510 0.001337 21 O 0.001504 -0.002800 -0.002631 0.004570 0.001584 -0.000365 22 O -0.000579 -0.001181 0.000711 -0.000499 -0.000816 -0.000005 23 H -0.000101 0.000210 0.000073 -0.000068 -0.000168 -0.000021 13 14 15 16 17 18 1 C 0.000149 -0.000299 0.003461 0.001380 -0.001148 -0.001462 2 H -0.000002 0.000025 -0.000660 -0.000034 -0.000165 0.000072 3 H 0.000036 -0.000063 -0.000192 0.000204 -0.000064 -0.000243 4 H 0.000010 -0.000044 0.001494 0.000203 -0.000226 -0.000159 5 C 0.000645 0.000926 -0.011628 -0.004216 0.003699 0.004001 6 C 0.001096 -0.000210 0.030067 -0.000520 -0.001849 -0.000152 7 H 0.000298 -0.000735 0.000154 -0.000169 -0.000058 0.000183 8 C -0.002231 0.003836 -0.029671 0.001991 0.001323 0.000895 9 H 0.002329 0.001291 -0.001290 -0.000251 -0.000094 -0.000697 10 H 0.000450 -0.000798 -0.001525 0.000027 0.000051 0.000135 11 C -0.003278 0.000129 0.001017 -0.000033 -0.000148 0.000108 12 H -0.000198 0.001107 0.000149 -0.000020 -0.000005 0.000000 13 H 0.000103 0.000945 0.000141 0.000081 -0.000021 -0.000001 14 H 0.000945 0.003191 -0.000075 -0.000015 0.000020 0.000012 15 C 0.000141 -0.000075 0.002095 0.002191 -0.001771 -0.001957 16 H 0.000081 -0.000015 0.002191 0.003382 -0.001422 -0.000925 17 H -0.000021 0.000020 -0.001771 -0.001422 0.000381 0.001383 18 H -0.000001 0.000012 -0.001957 -0.000925 0.001383 0.000240 19 O -0.000503 -0.000321 -0.005237 0.001449 -0.000974 -0.002140 20 O 0.001662 -0.000647 0.012460 -0.002893 0.000462 0.000516 21 O -0.000099 0.000376 -0.002740 -0.000203 0.000793 0.000156 22 O 0.000020 -0.000112 0.001016 0.000157 -0.000331 -0.000085 23 H 0.000007 -0.000007 0.000108 0.000028 -0.000035 -0.000004 19 20 21 22 23 1 C 0.005402 0.007609 -0.004578 0.002566 0.000173 2 H -0.000753 -0.000607 0.000743 -0.000672 0.000048 3 H 0.000167 0.000896 -0.000705 0.000392 0.000028 4 H 0.004027 0.000705 -0.000523 0.000306 0.000010 5 C -0.011659 -0.004082 0.007494 -0.003751 -0.000470 6 C -0.022122 0.055146 -0.019830 0.005600 0.000360 7 H 0.000494 0.003950 0.001504 -0.000579 -0.000101 8 C 0.051696 -0.182791 -0.002800 -0.001181 0.000210 9 H -0.001611 -0.020673 -0.002631 0.000711 0.000073 10 H 0.000710 -0.006722 0.004570 -0.000499 -0.000068 11 C -0.001862 -0.000510 0.001584 -0.000816 -0.000168 12 H -0.000534 0.001337 -0.000365 -0.000005 -0.000021 13 H -0.000503 0.001662 -0.000099 0.000020 0.000007 14 H -0.000321 -0.000647 0.000376 -0.000112 -0.000007 15 C -0.005237 0.012460 -0.002740 0.001016 0.000108 16 H 0.001449 -0.002893 -0.000203 0.000157 0.000028 17 H -0.000974 0.000462 0.000793 -0.000331 -0.000035 18 H -0.002140 0.000516 0.000156 -0.000085 -0.000004 19 O 0.086029 -0.047962 0.002011 -0.000528 -0.000024 20 O -0.047962 0.579926 -0.003018 0.000766 0.000086 21 O 0.002011 -0.003018 0.039259 -0.007837 -0.000751 22 O -0.000528 0.000766 -0.007837 0.015566 0.001386 23 H -0.000024 0.000086 -0.000751 0.001386 -0.000857 Mulliken charges and spin densities: 1 2 1 C -1.427367 0.001210 2 H 0.322433 -0.000191 3 H 0.231272 -0.001187 4 H 0.260260 0.000438 5 C 2.022035 0.034490 6 C 0.406117 -0.028816 7 H 0.388651 0.010010 8 C -0.361543 0.607381 9 H 0.450038 -0.134455 10 H 0.338641 0.002211 11 C -1.001586 0.005270 12 H 0.281044 0.019905 13 H 0.199821 0.001637 14 H 0.292002 0.008531 15 C -1.316421 -0.002392 16 H 0.272017 0.000389 17 H 0.324601 -0.000200 18 H 0.222874 -0.000124 19 O -0.611360 0.055757 20 O -0.580950 0.395617 21 O -0.556609 0.012413 22 O -0.256631 0.012093 23 H 0.100661 0.000011 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.613401 0.000270 5 C 2.022035 0.034490 6 C 0.794767 -0.018805 8 C -0.022902 0.609592 11 C -0.228719 0.035344 15 C -0.496929 -0.002327 19 O -0.611360 0.055757 20 O -0.130912 0.261162 21 O -0.556609 0.012413 22 O -0.155971 0.012103 APT charges: 1 1 C 0.002239 2 H 0.030729 3 H -0.002286 4 H 0.002365 5 C 0.414979 6 C 0.203312 7 H -0.040111 8 C 0.306796 9 H -0.202151 10 H -0.016851 11 C -0.025500 12 H -0.021385 13 H 0.001224 14 H 0.007835 15 C -0.038057 16 H 0.008509 17 H 0.023250 18 H 0.003750 19 O -0.398302 20 O 0.042776 21 O -0.223145 22 O -0.326643 23 H 0.246667 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.033048 5 C 0.414979 6 C 0.163201 8 C 0.289945 11 C -0.037826 15 C -0.002548 19 O -0.398302 20 O -0.159375 21 O -0.223145 22 O -0.079976 Electronic spatial extent (au): = 1508.5346 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2634 Y= 3.1537 Z= -0.7142 Tot= 3.2442 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.2119 YY= -61.1972 ZZ= -61.2057 XY= 4.4121 XZ= 2.0467 YZ= -3.8161 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6597 YY= -0.3256 ZZ= -0.3341 XY= 4.4121 XZ= 2.0467 YZ= -3.8161 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.8231 YYY= 34.6497 ZZZ= 0.2692 XYY= -19.8418 XXY= 9.0071 XXZ= -0.5120 XZZ= 0.3251 YZZ= 1.8921 YYZ= -6.2484 XYZ= 3.9181 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -872.9638 YYYY= -668.3477 ZZZZ= -280.8916 XXXY= -18.7571 XXXZ= 9.2520 YYYX= -51.2042 YYYZ= -20.3891 ZZZX= 2.9819 ZZZY= 3.3760 XXYY= -259.4546 XXZZ= -193.8319 YYZZ= -175.6010 XXYZ= -3.1366 YYXZ= 10.4994 ZZXY= -8.2663 N-N= 6.214236150503D+02 E-N=-2.500929082409D+03 KE= 5.340458883076D+02 Exact polarizability: 108.356 6.510 109.751 3.124 -1.717 84.373 Approx polarizability: 109.900 -0.373 114.315 6.571 0.433 97.080 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00093 -1.04344 -0.37233 -0.34805 2 H(1) -0.00019 -0.85158 -0.30386 -0.28406 3 H(1) -0.00002 -0.08343 -0.02977 -0.02783 4 H(1) 0.00017 0.74316 0.26518 0.24789 5 C(13) -0.00125 -1.40814 -0.50246 -0.46971 6 C(13) 0.01462 16.43388 5.86402 5.48175 7 H(1) 0.00135 6.05439 2.16036 2.01953 8 C(13) 0.08431 94.78023 33.81994 31.61528 9 H(1) -0.02547 -113.85699 -40.62700 -37.97860 10 H(1) -0.00553 -24.73922 -8.82757 -8.25212 11 C(13) -0.00574 -6.45195 -2.30222 -2.15214 12 H(1) 0.01800 80.46354 28.71139 26.83975 13 H(1) 0.00150 6.71917 2.39757 2.24127 14 H(1) 0.00441 19.72556 7.03857 6.57974 15 C(13) 0.00034 0.38458 0.13723 0.12828 16 H(1) -0.00011 -0.48088 -0.17159 -0.16040 17 H(1) -0.00009 -0.41118 -0.14672 -0.13715 18 H(1) 0.00070 3.14858 1.12349 1.05025 19 O(17) 0.02316 -14.04064 -5.01005 -4.68345 20 O(17) 0.02875 -17.43083 -6.21975 -5.81430 21 O(17) 0.05883 -35.66130 -12.72484 -11.89533 22 O(17) 0.00143 -0.86625 -0.30910 -0.28895 23 H(1) -0.00014 -0.61625 -0.21989 -0.20556 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002908 -0.002248 -0.000659 2 Atom 0.003060 -0.001394 -0.001666 3 Atom 0.001187 -0.001814 0.000627 4 Atom 0.003230 -0.001623 -0.001607 5 Atom -0.011513 0.040640 -0.029127 6 Atom -0.001949 0.002522 -0.000573 7 Atom 0.000159 -0.002139 0.001980 8 Atom -0.286883 0.634474 -0.347591 9 Atom -0.109701 0.226431 -0.116730 10 Atom -0.041136 -0.001125 0.042261 11 Atom -0.008997 0.020059 -0.011062 12 Atom -0.002414 0.006790 -0.004376 13 Atom 0.009835 -0.002498 -0.007337 14 Atom -0.003366 -0.005029 0.008395 15 Atom 0.001870 -0.004387 0.002518 16 Atom 0.000967 -0.003081 0.002115 17 Atom 0.003155 -0.001918 -0.001237 18 Atom 0.003181 -0.001462 -0.001720 19 Atom -0.062791 0.254602 -0.191811 20 Atom -0.813504 1.722576 -0.909072 21 Atom -0.024876 0.014935 0.009941 22 Atom 0.056015 -0.017494 -0.038521 23 Atom 0.001115 0.002041 -0.003156 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000155 0.003413 0.000285 2 Atom -0.000251 0.001758 -0.000064 3 Atom -0.000076 0.003657 -0.000009 4 Atom 0.001282 0.002094 0.000651 5 Atom 0.009801 0.003988 0.003282 6 Atom 0.003212 0.004597 -0.012083 7 Atom -0.003513 0.008192 -0.003137 8 Atom -0.251733 0.004962 -0.009370 9 Atom 0.010777 0.007360 0.016238 10 Atom -0.009565 0.003639 0.015419 11 Atom 0.014924 -0.009142 -0.013325 12 Atom 0.002089 -0.003333 -0.005072 13 Atom 0.006752 -0.002113 -0.000761 14 Atom 0.001942 -0.008315 -0.003720 15 Atom 0.001088 -0.005770 -0.003662 16 Atom 0.001118 -0.007406 -0.000843 17 Atom -0.000109 -0.003144 0.000112 18 Atom 0.002430 -0.003167 -0.000852 19 Atom 0.220764 -0.070829 -0.068756 20 Atom 0.544095 -0.017548 -0.114256 21 Atom -0.020326 -0.028532 0.055685 22 Atom -0.027713 -0.006665 -0.000829 23 Atom -0.002036 0.000528 -0.001682 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0029 -0.388 -0.138 -0.129 -0.4618 -0.4505 0.7641 1 C(13) Bbb -0.0021 -0.280 -0.100 -0.093 -0.2351 0.8928 0.3844 Bcc 0.0050 0.668 0.238 0.223 0.8553 0.0021 0.5182 Baa -0.0022 -1.200 -0.428 -0.400 -0.3152 -0.0216 0.9488 2 H(1) Bbb -0.0014 -0.751 -0.268 -0.250 0.0416 0.9985 0.0365 Bcc 0.0037 1.950 0.696 0.651 0.9481 -0.0510 0.3138 Baa -0.0028 -1.474 -0.526 -0.492 -0.6791 -0.0472 0.7325 3 H(1) Bbb -0.0018 -0.967 -0.345 -0.323 -0.0250 0.9988 0.0412 Bcc 0.0046 2.441 0.871 0.814 0.7336 -0.0097 0.6795 Baa -0.0024 -1.302 -0.465 -0.434 -0.2675 -0.3081 0.9130 4 H(1) Bbb -0.0019 -1.020 -0.364 -0.340 -0.3187 0.9225 0.2179 Bcc 0.0044 2.322 0.829 0.775 0.9093 0.2327 0.3449 Baa -0.0300 -4.027 -1.437 -1.343 -0.2019 -0.0175 0.9793 5 C(13) Bbb -0.0126 -1.695 -0.605 -0.565 0.9624 -0.1891 0.1950 Bcc 0.0426 5.722 2.042 1.909 0.1818 0.9818 0.0550 Baa -0.0138 -1.855 -0.662 -0.619 -0.4252 0.5905 0.6859 6 C(13) Bbb 0.0006 0.086 0.031 0.029 0.9040 0.3149 0.2893 Bcc 0.0132 1.769 0.631 0.590 -0.0451 0.7431 -0.6677 Baa -0.0072 -3.866 -1.380 -1.290 0.7634 0.1374 -0.6311 7 H(1) Bbb -0.0037 -1.994 -0.711 -0.665 0.1167 0.9317 0.3440 Bcc 0.0110 5.860 2.091 1.955 0.6353 -0.3362 0.6952 Baa -0.3525 -47.298 -16.877 -15.777 0.8604 0.2151 -0.4619 8 C(13) Bbb -0.3464 -46.483 -16.586 -15.505 0.4454 0.1228 0.8869 Bcc 0.6989 93.781 33.464 31.282 -0.2475 0.9688 -0.0098 Baa -0.1216 -64.862 -23.144 -21.635 -0.5110 -0.0243 0.8593 9 H(1) Bbb -0.1060 -56.556 -20.181 -18.865 0.8590 -0.0527 0.5093 Bcc 0.2276 121.417 43.325 40.501 0.0329 0.9983 0.0478 Baa -0.0439 -23.422 -8.358 -7.813 0.9654 0.2465 -0.0849 10 H(1) Bbb -0.0033 -1.754 -0.626 -0.585 -0.2606 0.9206 -0.2908 Bcc 0.0472 25.176 8.984 8.398 0.0065 0.3029 0.9530 Baa -0.0192 -2.580 -0.921 -0.861 0.6666 -0.0004 0.7455 11 C(13) Bbb -0.0130 -1.738 -0.620 -0.580 0.6374 -0.5183 -0.5702 Bcc 0.0322 4.319 1.541 1.441 0.3866 0.8552 -0.3452 Baa -0.0076 -4.033 -1.439 -1.345 0.4590 0.2359 0.8565 12 H(1) Bbb -0.0020 -1.089 -0.389 -0.363 0.8494 -0.3992 -0.3452 Bcc 0.0096 5.122 1.828 1.709 0.2605 0.8860 -0.3836 Baa -0.0076 -4.052 -1.446 -1.352 0.1291 -0.0229 0.9914 13 H(1) Bbb -0.0055 -2.916 -1.040 -0.973 -0.3943 0.9161 0.0725 Bcc 0.0131 6.968 2.486 2.324 0.9099 0.4003 -0.1092 Baa -0.0077 -4.092 -1.460 -1.365 0.8888 -0.0082 0.4581 14 H(1) Bbb -0.0060 -3.186 -1.137 -1.063 -0.0933 0.9756 0.1986 Bcc 0.0136 7.278 2.597 2.428 -0.4486 -0.2193 0.8664 Baa -0.0063 -0.845 -0.302 -0.282 0.2465 0.8272 0.5049 15 C(13) Bbb -0.0026 -0.345 -0.123 -0.115 0.7289 -0.5016 0.4659 Bcc 0.0089 1.190 0.425 0.397 -0.6387 -0.2532 0.7266 Baa -0.0059 -3.154 -1.125 -1.052 0.7366 -0.0914 0.6701 16 H(1) Bbb -0.0032 -1.715 -0.612 -0.572 -0.0086 0.9895 0.1445 Bcc 0.0091 4.868 1.737 1.624 -0.6763 -0.1122 0.7280 Baa -0.0029 -1.536 -0.548 -0.512 0.4608 -0.0515 0.8860 17 H(1) Bbb -0.0019 -1.024 -0.365 -0.341 0.0434 0.9984 0.0355 Bcc 0.0048 2.559 0.913 0.854 0.8864 -0.0221 -0.4623 Baa -0.0034 -1.792 -0.639 -0.598 0.4989 -0.2690 0.8239 18 H(1) Bbb -0.0023 -1.225 -0.437 -0.409 -0.1703 0.9017 0.3975 Bcc 0.0057 3.017 1.077 1.007 0.8498 0.3386 -0.4040 Baa -0.2264 16.382 5.846 5.465 0.5293 -0.1229 0.8395 19 O(17) Bbb -0.1566 11.335 4.044 3.781 0.7140 -0.4700 -0.5190 Bcc 0.3830 -27.717 -9.890 -9.245 0.4584 0.8740 -0.1610 Baa -0.9277 67.131 23.954 22.392 0.8999 -0.2014 -0.3868 20 O(17) Bbb -0.9115 65.954 23.534 22.000 0.3870 -0.0400 0.9212 Bcc 1.8392 -133.085 -47.488 -44.392 0.2010 0.9787 -0.0420 Baa -0.0470 3.398 1.213 1.134 0.4815 -0.4935 0.7243 21 O(17) Bbb -0.0326 2.358 0.841 0.787 0.8183 0.5491 -0.1699 Bcc 0.0796 -5.757 -2.054 -1.920 -0.3139 0.6745 0.6682 Baa -0.0395 2.860 1.021 0.954 0.1236 0.1921 0.9736 22 O(17) Bbb -0.0261 1.890 0.674 0.630 0.2957 0.9294 -0.2209 Bcc 0.0656 -4.750 -1.695 -1.584 0.9473 -0.3152 -0.0581 Baa -0.0037 -1.950 -0.696 -0.650 0.0173 0.2889 0.9572 23 H(1) Bbb -0.0004 -0.209 -0.075 -0.070 0.8124 0.5540 -0.1819 Bcc 0.0040 2.159 0.770 0.720 -0.5828 0.7808 -0.2251 --------------------------------------------------------------------------------- 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 ----1874.0009 -4.2714 -0.0003 0.0003 0.0008 5.5071 Low frequencies --- 8.1515 24.5432 107.3051 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 34.2013132 29.4261104 120.8475349 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 -- -1874.0009 24.4744 107.3031 Red. masses -- 1.1145 3.7352 3.9409 Frc consts -- 2.3060 0.0013 0.0267 IR Inten -- 1050.7605 1.9041 2.5717 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.11 -0.01 0.15 -0.01 -0.01 -0.04 2 1 0.00 0.00 0.00 -0.10 -0.04 0.26 -0.02 -0.01 -0.07 3 1 0.00 0.00 0.00 -0.21 0.04 0.13 0.01 -0.04 -0.04 4 1 -0.01 0.00 0.00 -0.08 -0.02 0.15 0.00 -0.01 -0.02 5 6 -0.01 0.00 0.00 -0.01 -0.03 0.05 -0.02 0.01 -0.02 6 6 0.00 0.01 0.00 0.00 -0.05 0.00 0.06 -0.02 -0.10 7 1 -0.01 0.00 0.00 0.04 -0.10 -0.01 0.08 -0.07 -0.12 8 6 0.02 -0.07 0.01 -0.02 -0.05 0.04 0.05 -0.04 -0.07 9 1 0.04 0.99 0.06 0.03 -0.05 -0.13 0.06 -0.06 -0.16 10 1 -0.04 0.11 -0.03 -0.06 -0.21 0.09 -0.01 -0.21 -0.03 11 6 0.00 0.01 0.00 -0.03 0.15 0.18 0.03 0.20 0.10 12 1 0.02 0.01 -0.01 -0.10 0.16 0.35 -0.03 0.22 0.34 13 1 0.00 -0.01 0.00 -0.04 0.15 0.20 0.02 0.16 0.12 14 1 0.00 0.00 0.00 0.03 0.32 0.11 0.10 0.43 -0.01 15 6 0.00 0.00 0.00 0.11 -0.04 0.09 -0.07 0.14 -0.01 16 1 0.00 0.00 0.00 0.19 -0.11 0.01 -0.05 0.09 -0.02 17 1 0.00 0.00 0.00 0.18 0.01 0.19 0.01 0.25 -0.04 18 1 0.00 0.00 0.00 0.04 -0.02 0.09 -0.19 0.18 0.05 19 8 0.02 0.00 0.02 -0.06 -0.03 -0.05 -0.08 -0.09 0.05 20 8 -0.03 -0.03 -0.02 0.03 -0.05 -0.15 -0.04 -0.04 0.01 21 8 0.00 0.00 0.00 -0.01 0.00 -0.07 0.15 0.05 -0.12 22 8 0.00 0.00 0.00 0.07 0.09 -0.20 -0.04 -0.18 0.17 23 1 0.00 0.00 0.00 0.16 0.08 -0.18 -0.18 -0.26 -0.13 4 5 6 A A A Frequencies -- 121.6976 179.2230 196.0885 Red. masses -- 3.3106 1.1845 1.2638 Frc consts -- 0.0289 0.0224 0.0286 IR Inten -- 1.7169 0.6286 71.3030 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 -0.07 -0.01 -0.04 0.01 0.00 0.03 0.00 2 1 0.13 0.13 -0.21 0.14 0.21 -0.21 -0.02 -0.01 0.04 3 1 0.18 -0.17 -0.06 0.07 -0.42 -0.04 -0.02 0.08 0.01 4 1 -0.10 0.04 0.00 -0.25 0.05 0.29 0.04 0.01 -0.03 5 6 -0.01 -0.06 0.00 0.01 0.00 -0.02 0.01 0.01 0.00 6 6 -0.01 -0.06 0.02 -0.01 0.00 -0.04 0.01 0.01 0.00 7 1 -0.07 -0.01 0.04 -0.02 0.02 -0.03 -0.01 0.04 0.01 8 6 0.03 -0.02 -0.07 -0.02 -0.01 -0.01 0.02 0.00 -0.02 9 1 0.08 -0.02 -0.11 -0.02 -0.01 0.00 0.01 0.00 -0.03 10 1 0.08 -0.10 -0.05 -0.05 -0.02 -0.01 0.04 -0.02 -0.01 11 6 -0.13 0.20 -0.10 0.02 -0.01 0.05 0.03 0.00 -0.01 12 1 -0.30 0.18 0.03 0.08 0.01 0.10 0.18 0.06 0.22 13 1 -0.07 0.29 -0.21 0.01 -0.08 0.07 0.07 -0.24 -0.12 14 1 -0.16 0.32 -0.16 0.04 0.04 0.02 -0.13 0.18 -0.10 15 6 -0.11 -0.05 -0.03 0.05 0.03 0.00 0.00 0.04 0.01 16 1 -0.15 -0.05 0.02 -0.06 0.42 0.04 0.01 0.02 0.00 17 1 -0.12 -0.04 -0.08 -0.20 -0.22 -0.14 0.03 0.08 0.01 18 1 -0.11 -0.05 -0.05 0.42 -0.07 0.12 -0.04 0.06 0.02 19 8 0.00 -0.09 0.07 0.00 0.00 -0.02 -0.01 -0.01 0.01 20 8 0.00 -0.02 0.08 -0.01 -0.01 0.00 -0.01 0.00 0.00 21 8 0.02 -0.09 0.09 -0.01 -0.01 0.00 -0.03 -0.04 0.02 22 8 0.13 0.16 -0.01 -0.01 0.04 0.03 0.00 -0.06 -0.08 23 1 0.26 0.20 0.18 -0.02 0.07 0.12 -0.29 0.27 0.76 7 8 9 A A A Frequencies -- 203.4896 225.9095 246.8898 Red. masses -- 1.0525 1.3359 1.9492 Frc consts -- 0.0257 0.0402 0.0700 IR Inten -- 21.7279 1.2691 0.8260 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.02 0.06 0.01 0.03 0.15 0.01 2 1 0.00 0.03 0.00 -0.13 -0.14 0.21 0.26 0.50 -0.25 3 1 -0.02 -0.01 0.00 -0.12 0.35 0.04 0.22 -0.23 -0.01 4 1 -0.03 0.02 0.02 0.17 -0.02 -0.20 -0.34 0.30 0.22 5 6 0.00 0.00 -0.01 0.00 0.02 0.00 0.01 0.03 0.05 6 6 0.01 -0.01 -0.01 0.03 0.00 0.03 0.04 0.00 0.08 7 1 0.02 -0.01 -0.01 0.04 0.01 0.03 0.06 -0.01 0.07 8 6 0.00 0.00 0.01 0.04 -0.01 0.01 0.05 0.00 0.04 9 1 0.00 -0.01 0.01 0.01 -0.03 0.00 0.02 -0.02 -0.01 10 1 -0.02 0.00 0.01 0.07 -0.02 0.01 0.11 -0.01 0.05 11 6 -0.01 0.02 0.01 -0.02 0.04 -0.03 -0.03 0.01 -0.05 12 1 -0.30 -0.10 -0.41 -0.09 0.03 -0.02 -0.08 0.00 -0.07 13 1 -0.08 0.47 0.24 0.01 0.09 -0.07 0.02 0.07 -0.12 14 1 0.33 -0.31 0.18 -0.04 0.05 -0.04 -0.09 -0.02 -0.03 15 6 0.01 0.02 0.00 0.00 -0.02 0.00 -0.02 0.00 0.03 16 1 0.01 0.02 0.00 -0.14 0.39 0.08 -0.01 -0.07 0.04 17 1 0.01 0.02 0.00 -0.29 -0.34 -0.15 0.02 0.03 0.05 18 1 0.00 0.02 0.01 0.44 -0.15 0.06 -0.07 0.02 -0.01 19 8 -0.01 0.00 -0.01 -0.01 0.02 -0.01 -0.03 0.01 0.01 20 8 -0.01 -0.01 -0.01 -0.06 -0.02 0.04 0.01 -0.02 -0.05 21 8 0.02 -0.01 -0.01 0.01 -0.01 0.02 -0.04 -0.02 0.02 22 8 0.01 -0.02 -0.01 0.03 -0.07 -0.04 -0.01 -0.14 -0.08 23 1 -0.14 0.14 0.40 0.04 -0.10 -0.14 -0.01 -0.20 -0.26 10 11 12 A A A Frequencies -- 267.5792 292.8268 304.9031 Red. masses -- 3.0704 3.5846 3.0325 Frc consts -- 0.1295 0.1811 0.1661 IR Inten -- 7.6097 10.6889 2.1183 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 -0.04 -0.07 0.10 0.02 -0.08 0.03 0.07 2 1 -0.07 -0.20 0.02 0.03 0.19 0.12 -0.02 0.07 0.14 3 1 0.00 0.10 -0.02 -0.17 0.07 -0.02 -0.14 0.02 0.04 4 1 0.21 -0.11 -0.14 -0.19 0.14 0.06 -0.14 0.06 0.09 5 6 0.02 0.02 -0.03 0.04 0.00 -0.10 -0.02 -0.03 0.03 6 6 0.00 0.01 0.01 0.01 0.01 -0.08 0.00 0.00 -0.03 7 1 -0.04 0.15 0.05 -0.04 0.11 -0.05 -0.11 -0.01 -0.04 8 6 0.00 -0.01 -0.01 0.01 0.02 -0.08 0.05 0.10 -0.12 9 1 0.01 0.00 -0.08 -0.03 -0.03 0.04 0.03 0.15 -0.14 10 1 0.02 -0.05 0.00 -0.03 0.03 -0.08 0.03 0.08 -0.12 11 6 0.03 -0.02 0.01 0.06 0.06 0.00 0.23 0.04 0.02 12 1 0.00 -0.04 -0.10 0.04 0.05 0.01 0.35 0.05 -0.09 13 1 0.00 0.06 0.10 0.02 0.08 0.09 0.11 -0.01 0.26 14 1 0.13 -0.10 0.06 0.17 0.09 -0.01 0.45 -0.02 0.06 15 6 0.00 0.26 0.03 0.21 0.00 -0.05 -0.14 -0.12 -0.02 16 1 0.00 0.38 0.00 0.39 -0.27 -0.21 -0.24 -0.13 0.09 17 1 0.03 0.35 -0.09 0.41 0.16 0.18 -0.23 -0.22 -0.07 18 1 -0.05 0.28 0.23 -0.01 0.06 -0.09 -0.07 -0.15 -0.16 19 8 -0.04 -0.06 0.01 0.04 -0.02 -0.04 -0.05 -0.06 0.06 20 8 0.06 -0.01 -0.10 -0.17 -0.03 0.21 0.05 0.13 -0.03 21 8 -0.12 -0.15 0.15 -0.08 -0.13 0.04 -0.04 -0.07 0.03 22 8 0.01 0.01 -0.01 -0.03 0.00 0.01 -0.01 0.00 -0.01 23 1 0.28 -0.14 -0.33 0.15 -0.10 -0.21 0.08 -0.05 -0.10 13 14 15 A A A Frequencies -- 321.8050 378.0565 421.8764 Red. masses -- 3.4883 2.9221 4.3099 Frc consts -- 0.2128 0.2461 0.4519 IR Inten -- 0.3720 2.9344 0.7975 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.21 -0.07 0.12 -0.11 -0.11 0.04 -0.02 0.14 2 1 0.13 0.19 0.06 -0.04 -0.20 -0.38 0.05 -0.05 0.25 3 1 0.20 0.51 0.03 0.37 -0.16 -0.03 -0.14 -0.05 0.08 4 1 0.04 0.22 -0.42 0.27 -0.16 -0.13 0.08 -0.03 0.26 5 6 0.04 -0.05 0.04 -0.05 0.04 0.06 0.12 0.03 0.01 6 6 -0.03 -0.03 -0.05 -0.02 0.08 0.06 0.03 0.08 0.04 7 1 -0.02 -0.10 -0.07 -0.09 0.08 0.06 0.03 0.09 0.05 8 6 -0.06 -0.01 -0.03 0.06 0.01 -0.07 0.12 -0.10 -0.05 9 1 -0.02 0.01 -0.05 -0.01 -0.05 -0.13 0.11 -0.21 -0.03 10 1 -0.08 -0.03 -0.03 0.15 -0.10 -0.04 0.24 -0.23 -0.01 11 6 -0.02 -0.03 0.01 0.11 0.04 -0.02 0.08 0.05 -0.05 12 1 0.01 -0.03 0.00 0.08 0.03 -0.06 -0.09 0.02 -0.01 13 1 -0.04 -0.05 0.06 0.06 0.09 0.09 0.09 0.18 -0.04 14 1 0.02 -0.04 0.02 0.24 0.03 -0.01 0.15 0.11 -0.07 15 6 0.09 -0.03 0.06 0.09 -0.08 0.09 -0.11 0.01 -0.07 16 1 0.10 0.13 0.02 0.20 -0.13 -0.03 -0.29 -0.04 0.14 17 1 0.00 -0.16 0.07 0.11 -0.15 0.29 -0.15 0.06 -0.27 18 1 0.27 -0.08 0.12 0.16 -0.11 0.03 -0.20 0.04 -0.17 19 8 -0.03 -0.17 0.10 -0.13 0.01 0.02 0.10 0.02 -0.05 20 8 0.10 -0.05 -0.02 -0.12 -0.05 -0.03 0.02 -0.25 0.02 21 8 -0.06 0.02 -0.10 -0.04 0.10 0.06 -0.13 0.10 0.00 22 8 -0.13 0.11 0.06 -0.02 0.00 -0.04 -0.18 0.09 -0.01 23 1 -0.10 0.11 0.07 -0.07 0.01 -0.03 -0.17 0.09 -0.02 16 17 18 A A A Frequencies -- 467.4810 512.8179 563.8840 Red. masses -- 4.2250 3.9997 3.1459 Frc consts -- 0.5440 0.6197 0.5893 IR Inten -- 2.4919 3.2107 3.4921 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.07 0.00 0.07 -0.03 0.01 0.18 0.02 0.14 2 1 0.08 0.09 -0.09 0.04 -0.05 -0.04 0.11 -0.05 0.09 3 1 0.30 0.18 0.10 0.17 0.01 0.05 0.16 -0.04 0.13 4 1 0.04 0.08 -0.21 0.09 -0.04 -0.06 0.30 -0.02 0.23 5 6 -0.04 -0.02 0.13 0.02 -0.10 0.05 0.11 0.11 0.04 6 6 -0.10 -0.12 -0.06 0.10 -0.14 0.02 0.00 0.08 -0.13 7 1 -0.23 -0.21 -0.08 0.23 -0.29 -0.03 -0.10 0.11 -0.13 8 6 -0.06 -0.15 -0.19 0.11 0.19 0.17 -0.14 0.10 -0.05 9 1 0.13 -0.08 -0.07 -0.12 0.00 0.21 -0.19 -0.01 0.15 10 1 -0.08 -0.23 -0.17 0.04 0.48 0.09 -0.34 0.33 -0.10 11 6 0.02 -0.02 0.02 0.07 0.07 -0.04 -0.08 -0.01 0.03 12 1 0.00 -0.01 0.14 0.14 0.08 -0.11 0.04 0.01 0.01 13 1 -0.08 -0.02 0.23 0.15 0.04 -0.21 -0.12 -0.10 0.09 14 1 0.26 0.12 -0.03 -0.14 -0.03 0.00 -0.05 -0.03 0.04 15 6 -0.07 0.01 0.18 -0.04 0.01 0.10 -0.02 -0.02 -0.04 16 1 -0.09 0.04 0.19 -0.09 0.07 0.14 -0.15 -0.20 0.14 17 1 -0.05 0.08 0.09 -0.01 0.12 -0.07 -0.09 -0.10 -0.05 18 1 -0.14 0.04 0.26 -0.15 0.04 0.23 -0.02 -0.03 -0.35 19 8 0.11 0.26 -0.07 -0.03 0.02 -0.13 -0.07 0.00 0.02 20 8 -0.01 0.00 0.02 -0.16 0.00 -0.05 -0.05 -0.10 -0.05 21 8 0.00 -0.10 -0.03 -0.01 -0.13 -0.13 0.03 -0.07 0.00 22 8 0.01 -0.01 0.00 -0.07 0.09 0.06 0.08 -0.04 0.01 23 1 0.07 -0.01 0.01 0.06 0.08 0.10 0.10 -0.05 -0.01 19 20 21 A A A Frequencies -- 569.4877 618.4201 786.3781 Red. masses -- 3.2051 3.6018 3.2465 Frc consts -- 0.6124 0.8116 1.1829 IR Inten -- 13.4453 4.5023 0.7533 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.03 -0.16 0.00 -0.12 -0.07 -0.01 -0.07 2 1 -0.08 -0.12 -0.06 -0.22 -0.05 -0.19 -0.07 -0.01 -0.09 3 1 0.02 -0.13 0.00 -0.12 -0.04 -0.12 -0.08 -0.01 -0.08 4 1 0.22 -0.07 0.19 -0.09 -0.03 -0.08 -0.09 -0.01 -0.09 5 6 0.01 0.17 0.01 -0.13 0.12 0.01 0.03 0.02 -0.02 6 6 0.10 -0.03 -0.07 0.01 0.00 -0.06 0.11 0.22 -0.17 7 1 0.27 -0.03 -0.07 0.07 -0.01 -0.07 0.13 0.36 -0.13 8 6 0.09 -0.15 0.05 0.04 0.06 0.05 0.01 0.01 0.02 9 1 0.16 0.00 -0.19 0.00 -0.13 0.37 -0.01 0.04 -0.15 10 1 0.15 -0.45 0.12 -0.11 0.51 -0.06 -0.06 -0.37 0.11 11 6 -0.03 -0.05 0.01 0.05 0.05 -0.02 -0.03 -0.01 0.03 12 1 -0.20 -0.08 0.03 0.02 0.05 0.02 -0.05 -0.03 -0.12 13 1 0.05 0.07 -0.14 0.07 0.07 -0.08 0.07 0.01 -0.17 14 1 -0.14 -0.04 0.00 0.00 0.07 -0.03 -0.24 -0.14 0.08 15 6 0.02 -0.01 -0.06 -0.01 -0.01 0.02 -0.08 -0.05 0.25 16 1 0.03 -0.17 -0.04 0.14 -0.07 -0.12 -0.15 -0.15 0.36 17 1 -0.03 -0.16 0.13 -0.03 -0.16 0.32 -0.12 -0.10 0.25 18 1 0.12 -0.05 -0.35 0.15 -0.06 -0.11 -0.10 -0.06 0.14 19 8 -0.09 0.07 0.10 0.01 0.13 0.13 0.08 -0.07 -0.08 20 8 0.00 0.14 -0.01 0.15 -0.22 -0.01 0.00 0.01 0.03 21 8 -0.04 -0.14 -0.08 -0.01 -0.09 -0.03 -0.02 -0.03 0.01 22 8 -0.08 0.06 0.03 0.00 0.01 0.02 0.01 0.00 0.01 23 1 0.06 0.04 0.04 0.07 0.00 0.02 0.03 -0.02 -0.02 22 23 24 A A A Frequencies -- 837.3154 881.7543 938.7632 Red. masses -- 1.3539 2.6800 2.1011 Frc consts -- 0.5593 1.2277 1.0910 IR Inten -- 5.5387 4.3813 10.0088 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.09 0.02 -0.05 0.00 -0.11 2 1 -0.01 -0.01 -0.01 -0.35 -0.19 -0.34 -0.05 -0.05 0.05 3 1 0.00 -0.01 0.00 0.10 -0.19 0.01 -0.33 -0.09 -0.23 4 1 0.02 0.00 0.01 0.41 -0.06 0.27 -0.02 0.00 0.10 5 6 0.01 0.00 -0.01 -0.07 0.19 0.02 0.12 0.01 -0.01 6 6 0.04 0.01 -0.03 -0.03 -0.11 0.08 0.13 -0.02 0.10 7 1 0.01 0.06 -0.01 0.01 -0.14 0.08 0.23 -0.08 0.08 8 6 0.05 -0.08 -0.02 -0.02 0.02 -0.02 -0.03 0.05 -0.08 9 1 -0.15 -0.09 0.33 0.02 0.07 -0.06 0.03 0.02 -0.08 10 1 -0.06 0.56 -0.17 0.07 0.05 -0.03 0.23 0.08 -0.10 11 6 0.00 -0.07 0.00 -0.02 0.01 -0.02 -0.13 -0.03 -0.01 12 1 -0.40 -0.10 0.37 0.15 0.05 -0.02 0.16 0.04 0.09 13 1 0.01 0.21 0.03 -0.11 -0.11 0.15 -0.36 -0.24 0.43 14 1 0.15 0.28 -0.15 0.11 -0.01 0.00 0.26 0.04 -0.02 15 6 -0.01 -0.01 0.04 -0.03 0.06 0.04 0.03 -0.02 0.06 16 1 -0.03 -0.02 0.06 0.02 -0.10 0.01 -0.13 -0.05 0.24 17 1 -0.01 -0.01 0.03 -0.10 -0.13 0.27 0.00 0.02 -0.12 18 1 -0.02 -0.01 0.01 0.11 0.00 -0.23 -0.07 0.01 -0.01 19 8 -0.02 -0.03 -0.03 0.09 -0.15 -0.15 -0.01 0.04 0.05 20 8 0.01 0.06 0.00 0.03 0.00 0.05 -0.03 -0.01 -0.02 21 8 -0.01 0.02 0.03 0.01 0.00 -0.01 0.02 -0.01 0.00 22 8 -0.02 0.01 -0.01 -0.01 0.00 0.00 -0.04 0.02 -0.01 23 1 -0.03 0.01 -0.02 0.00 0.01 0.01 0.02 0.01 0.01 25 26 27 A A A Frequencies -- 958.0628 972.6498 997.9499 Red. masses -- 1.4042 4.8180 1.9848 Frc consts -- 0.7594 2.6855 1.1646 IR Inten -- 0.5813 31.6827 0.8230 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.01 0.01 0.00 0.00 0.01 0.02 0.02 -0.11 2 1 -0.22 0.00 -0.37 0.03 0.02 0.01 0.03 -0.05 0.18 3 1 0.33 0.04 0.17 0.04 0.02 0.03 -0.44 -0.10 -0.29 4 1 -0.05 -0.05 -0.30 -0.01 0.00 -0.03 0.05 0.02 0.24 5 6 0.03 0.00 0.08 -0.02 -0.01 0.00 0.12 0.04 -0.04 6 6 0.00 0.00 -0.01 0.14 -0.18 -0.14 -0.10 -0.11 0.01 7 1 -0.05 -0.02 -0.02 -0.08 -0.04 -0.09 -0.23 -0.11 0.02 8 6 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.03 -0.05 0.03 9 1 -0.01 0.01 0.02 0.10 -0.05 0.01 0.00 -0.01 0.07 10 1 -0.04 -0.02 0.01 -0.53 0.05 -0.04 -0.30 -0.02 0.04 11 6 0.01 0.00 0.01 -0.01 0.06 0.05 0.10 0.04 0.00 12 1 -0.02 -0.01 -0.01 0.18 0.05 -0.27 -0.03 0.00 -0.11 13 1 0.03 0.02 -0.04 0.08 -0.12 -0.17 0.23 0.12 -0.27 14 1 -0.04 -0.01 0.01 -0.30 -0.27 0.18 -0.14 -0.04 0.01 15 6 0.11 0.01 -0.03 -0.01 0.02 0.00 0.04 0.01 0.08 16 1 -0.25 -0.08 0.38 0.03 -0.05 -0.03 -0.16 -0.13 0.33 17 1 0.00 0.06 -0.47 -0.03 -0.05 0.09 -0.05 -0.04 -0.07 18 1 -0.14 0.08 -0.28 0.07 -0.01 -0.11 -0.04 0.03 -0.17 19 8 -0.01 0.00 0.00 0.02 0.02 0.02 -0.04 0.01 0.01 20 8 0.01 0.00 0.01 -0.02 0.00 -0.02 0.00 0.01 0.00 21 8 0.00 0.00 0.00 0.21 0.05 0.26 -0.04 0.04 0.00 22 8 0.00 0.00 0.00 -0.25 0.04 -0.14 0.04 -0.01 0.01 23 1 0.00 0.00 0.00 -0.04 0.03 -0.10 -0.05 0.00 0.00 28 29 30 A A A Frequencies -- 1025.5457 1035.7908 1074.8245 Red. masses -- 1.3526 4.8630 4.7827 Frc consts -- 0.8382 3.0740 3.2553 IR Inten -- 0.6434 16.3792 3.8381 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.10 0.00 0.02 0.01 -0.02 -0.05 0.07 -0.02 2 1 -0.27 -0.17 -0.17 0.03 -0.01 0.06 -0.23 -0.11 -0.15 3 1 -0.03 -0.21 -0.07 -0.12 -0.03 -0.07 -0.08 -0.12 -0.07 4 1 0.36 -0.03 0.29 0.02 0.02 0.09 0.15 0.00 0.13 5 6 0.00 -0.01 0.00 0.03 0.02 -0.03 -0.01 0.02 0.05 6 6 0.04 0.02 -0.02 -0.26 0.17 0.10 -0.06 0.01 0.01 7 1 -0.05 -0.04 -0.04 -0.20 0.25 0.12 -0.30 -0.08 -0.02 8 6 0.00 0.00 -0.03 -0.02 0.03 0.06 0.01 0.11 -0.03 9 1 0.01 0.03 0.00 -0.26 0.11 0.17 -0.03 -0.19 -0.13 10 1 -0.12 -0.02 -0.02 0.41 -0.21 0.12 0.10 -0.08 0.01 11 6 0.01 0.00 0.02 0.05 -0.02 -0.03 0.04 -0.09 0.06 12 1 -0.04 -0.02 -0.03 -0.12 -0.03 0.12 -0.41 -0.15 0.19 13 1 0.05 0.02 -0.08 0.05 0.14 -0.01 0.17 0.28 -0.17 14 1 -0.10 -0.04 0.04 0.12 0.16 -0.11 -0.16 0.14 -0.06 15 6 0.01 -0.11 -0.03 0.03 -0.02 0.03 0.00 0.00 -0.02 16 1 0.01 0.25 -0.10 -0.09 0.01 0.14 0.02 0.03 -0.05 17 1 0.17 0.22 -0.28 0.02 0.04 -0.12 0.01 0.00 0.00 18 1 -0.18 -0.03 0.52 -0.09 0.01 0.07 0.01 0.00 0.00 19 8 -0.04 0.02 0.00 -0.05 -0.01 -0.03 0.29 -0.06 0.21 20 8 0.03 -0.01 0.02 0.05 -0.01 0.04 -0.22 0.01 -0.20 21 8 -0.01 0.00 0.01 0.29 -0.17 -0.04 0.03 -0.02 -0.01 22 8 0.00 0.00 0.00 -0.18 0.03 -0.09 -0.01 0.00 -0.01 23 1 0.01 0.00 0.00 0.25 -0.01 0.00 0.04 0.00 0.00 31 32 33 A A A Frequencies -- 1098.6821 1123.2292 1138.4260 Red. masses -- 1.8098 1.6589 1.5437 Frc consts -- 1.2871 1.2332 1.1787 IR Inten -- 13.8495 2.2870 13.6150 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 0.02 0.00 0.01 0.01 -0.01 0.00 2 1 -0.05 -0.01 -0.06 0.04 0.02 0.02 0.04 0.01 0.04 3 1 0.07 -0.01 0.04 0.01 0.03 0.02 -0.03 0.02 -0.01 4 1 0.06 -0.01 0.01 -0.01 0.01 0.01 -0.02 0.01 0.01 5 6 -0.02 0.00 -0.03 -0.03 0.05 -0.03 -0.02 0.03 0.00 6 6 0.05 0.01 0.00 -0.09 0.02 -0.05 -0.04 0.00 -0.01 7 1 0.34 0.07 0.03 -0.01 0.20 0.00 -0.22 0.02 -0.01 8 6 -0.13 -0.10 0.07 0.06 -0.11 0.10 0.14 -0.04 -0.08 9 1 -0.37 -0.11 0.53 0.43 -0.23 -0.34 -0.34 -0.10 0.64 10 1 -0.18 -0.31 0.13 -0.05 0.49 -0.04 0.29 -0.04 -0.07 11 6 0.05 0.07 -0.13 -0.04 0.05 -0.04 -0.07 0.05 0.08 12 1 0.24 0.12 -0.06 0.30 0.11 -0.08 0.19 0.06 -0.20 13 1 -0.04 -0.04 0.06 -0.14 -0.17 0.14 -0.07 -0.20 0.02 14 1 0.31 0.11 -0.13 0.17 -0.08 0.03 -0.19 -0.24 0.20 15 6 0.00 -0.02 0.00 0.03 -0.05 0.02 0.01 -0.01 0.00 16 1 -0.03 0.02 0.03 -0.08 0.07 0.11 -0.03 0.02 0.05 17 1 0.03 0.03 -0.03 0.04 0.06 -0.16 0.02 0.02 -0.03 18 1 -0.03 0.00 0.08 -0.13 0.01 0.13 -0.03 0.00 0.02 19 8 0.05 -0.01 0.05 0.04 -0.02 0.04 0.01 -0.02 0.01 20 8 -0.03 0.03 -0.05 -0.04 0.02 -0.03 -0.01 0.03 -0.03 21 8 0.00 0.00 0.01 0.01 0.00 0.00 -0.02 0.00 -0.02 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 23 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 34 35 36 A A A Frequencies -- 1161.1831 1206.8339 1241.1234 Red. masses -- 2.3713 2.3510 2.1795 Frc consts -- 1.8838 2.0174 1.9781 IR Inten -- 2.2847 21.7567 4.1005 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.01 0.06 -0.10 -0.04 -0.01 -0.01 -0.07 2 1 -0.01 0.01 -0.04 0.33 0.13 0.28 -0.05 -0.08 0.03 3 1 0.00 0.03 0.01 -0.20 0.25 -0.05 -0.27 -0.04 -0.17 4 1 -0.10 0.00 -0.09 -0.35 0.06 -0.03 -0.16 0.05 -0.01 5 6 0.04 0.00 0.04 -0.15 0.23 0.07 0.06 0.00 0.24 6 6 0.07 0.12 0.21 0.04 -0.02 0.02 0.04 0.08 -0.06 7 1 0.02 0.06 0.19 0.19 -0.22 -0.03 -0.56 -0.37 -0.19 8 6 -0.05 -0.12 -0.11 -0.04 0.04 -0.04 0.03 -0.04 0.09 9 1 0.08 -0.18 -0.06 -0.07 0.04 -0.04 -0.02 -0.05 0.05 10 1 -0.58 0.33 -0.21 -0.08 -0.09 -0.01 -0.16 -0.09 0.11 11 6 0.03 0.06 0.05 0.02 -0.02 0.01 -0.03 0.01 -0.07 12 1 0.04 0.02 -0.23 -0.12 -0.05 0.04 0.13 0.05 0.07 13 1 0.14 -0.06 -0.21 0.06 0.08 -0.05 -0.13 -0.05 0.14 14 1 -0.24 -0.17 0.14 -0.06 0.04 -0.03 0.21 0.03 -0.06 15 6 -0.03 0.02 -0.02 0.06 -0.09 -0.02 -0.03 0.02 -0.07 16 1 0.07 0.00 -0.12 -0.12 0.22 0.12 0.13 0.04 -0.24 17 1 -0.01 -0.02 0.11 0.13 0.15 -0.32 0.04 0.05 0.05 18 1 0.07 -0.01 0.00 -0.23 0.02 0.17 0.14 -0.03 -0.04 19 8 0.02 -0.02 -0.01 0.03 -0.05 -0.03 0.00 -0.02 -0.05 20 8 -0.02 0.03 -0.01 0.00 -0.01 0.01 -0.01 0.02 0.01 21 8 0.02 -0.06 -0.08 -0.01 -0.01 0.01 0.00 -0.01 0.01 22 8 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.13 0.00 0.06 0.02 0.00 0.01 0.05 -0.01 0.01 37 38 39 A A A Frequencies -- 1250.2922 1306.9438 1366.2571 Red. masses -- 2.6148 1.4054 1.2963 Frc consts -- 2.4083 1.4144 1.4257 IR Inten -- 22.0975 0.7467 0.3502 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.08 0.05 -0.01 0.00 -0.01 0.01 0.00 -0.03 2 1 0.03 0.17 -0.26 -0.06 -0.04 -0.06 -0.06 -0.08 -0.01 3 1 0.20 0.16 0.18 -0.08 -0.02 -0.05 -0.09 0.01 -0.05 4 1 -0.17 -0.06 -0.41 -0.05 0.02 -0.04 -0.10 0.04 0.04 5 6 0.25 0.18 -0.07 0.07 0.00 0.08 0.02 0.00 0.12 6 6 -0.04 -0.08 0.01 -0.08 0.03 -0.05 -0.02 -0.08 -0.02 7 1 -0.18 -0.01 0.03 0.63 -0.34 -0.15 0.18 0.80 0.24 8 6 0.01 0.02 0.01 -0.07 -0.05 -0.02 0.00 0.02 -0.01 9 1 -0.01 0.05 0.06 -0.02 -0.02 -0.04 0.00 0.02 0.04 10 1 -0.06 -0.10 0.05 0.49 0.24 -0.10 0.01 -0.02 -0.01 11 6 0.00 -0.01 -0.01 0.02 0.03 0.05 0.00 0.00 0.00 12 1 -0.02 -0.01 0.05 0.03 0.00 -0.16 -0.01 0.00 0.01 13 1 -0.02 0.02 0.03 0.12 0.00 -0.16 0.01 0.01 0.00 14 1 0.02 0.02 -0.03 -0.07 -0.01 0.05 -0.02 0.00 0.00 15 6 -0.10 -0.07 -0.01 -0.03 0.00 -0.01 -0.03 -0.02 0.00 16 1 0.06 0.16 -0.20 0.06 0.03 -0.11 0.11 0.08 -0.17 17 1 0.15 0.13 0.26 0.03 0.04 0.03 0.07 0.16 -0.14 18 1 0.06 -0.10 0.45 0.06 -0.03 0.00 0.11 -0.05 -0.13 19 8 -0.02 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 -0.02 20 8 -0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 21 8 0.00 0.01 0.00 0.00 0.01 0.05 0.01 -0.01 -0.02 22 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 23 1 -0.04 0.00 -0.01 -0.01 0.00 0.00 -0.27 0.02 -0.10 40 41 42 A A A Frequencies -- 1395.1422 1403.0404 1414.6312 Red. masses -- 1.3968 1.1552 1.3768 Frc consts -- 1.6018 1.3398 1.6233 IR Inten -- 5.8000 44.8772 10.3586 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.03 0.00 0.02 -0.06 -0.01 -0.06 2 1 0.05 0.05 0.04 -0.07 -0.07 -0.11 0.12 0.09 0.26 3 1 0.05 0.02 0.02 -0.11 0.00 -0.03 0.25 0.05 0.06 4 1 0.03 -0.02 0.01 -0.11 0.05 -0.06 0.17 -0.07 0.22 5 6 -0.02 0.02 -0.01 0.00 0.00 0.00 0.02 -0.01 0.06 6 6 0.11 -0.02 0.00 0.00 -0.03 -0.02 -0.04 0.00 -0.01 7 1 -0.54 0.14 0.04 0.03 0.16 0.04 0.22 0.09 0.03 8 6 -0.13 -0.04 0.03 0.00 0.01 0.00 0.06 0.02 -0.02 9 1 0.00 -0.01 -0.05 0.01 0.01 0.02 0.01 0.02 0.03 10 1 0.54 0.17 -0.04 0.01 -0.01 0.00 -0.23 -0.06 0.01 11 6 -0.01 -0.01 0.05 -0.01 -0.01 0.01 -0.08 -0.06 0.04 12 1 0.20 0.00 -0.30 0.08 0.00 -0.05 0.36 0.01 -0.17 13 1 0.15 0.12 -0.25 0.02 0.07 -0.05 0.08 0.27 -0.22 14 1 0.11 0.25 -0.07 0.04 0.07 -0.02 0.22 0.28 -0.10 15 6 0.00 -0.01 0.00 -0.01 -0.01 0.03 0.02 0.02 -0.07 16 1 -0.02 0.03 0.02 0.07 0.04 -0.08 -0.16 -0.07 0.15 17 1 0.01 0.00 0.01 0.01 0.08 -0.10 0.01 -0.12 0.25 18 1 -0.03 0.00 -0.01 0.04 -0.03 -0.10 -0.03 0.04 0.23 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 -0.01 -0.02 -0.02 0.06 -0.02 0.00 0.01 0.00 22 8 0.00 0.01 0.00 -0.03 -0.04 0.00 0.00 -0.01 0.00 23 1 -0.07 0.01 -0.03 0.85 -0.07 0.34 0.08 -0.01 0.04 43 44 45 A A A Frequencies -- 1417.6941 1428.7626 1483.9568 Red. masses -- 1.3418 1.2364 1.0503 Frc consts -- 1.5890 1.4870 1.3628 IR Inten -- 35.3598 14.4026 0.4500 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 0.06 -0.07 -0.01 -0.05 0.01 0.03 -0.01 2 1 -0.14 -0.11 -0.28 0.22 0.22 0.27 -0.18 -0.31 0.31 3 1 -0.27 -0.05 -0.07 0.29 0.04 0.09 0.27 -0.25 0.03 4 1 -0.18 0.08 -0.22 0.31 -0.13 0.18 -0.26 0.12 -0.06 5 6 -0.01 0.00 -0.05 0.01 0.01 -0.02 -0.01 0.00 -0.03 6 6 -0.02 0.02 0.02 -0.01 0.02 0.01 0.00 0.01 0.01 7 1 0.06 -0.18 -0.03 -0.01 -0.15 -0.05 -0.02 -0.06 -0.01 8 6 0.05 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 9 1 0.01 0.00 0.03 -0.02 -0.01 0.00 0.01 0.00 -0.02 10 1 -0.23 -0.07 0.01 -0.05 -0.01 0.01 -0.02 0.00 0.00 11 6 -0.07 -0.06 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 12 1 0.33 0.01 -0.17 0.02 0.00 0.00 -0.02 -0.01 -0.04 13 1 0.08 0.25 -0.19 0.00 0.01 -0.01 -0.01 -0.02 0.02 14 1 0.21 0.28 -0.10 0.02 0.01 0.00 -0.01 0.04 -0.02 15 6 -0.01 -0.01 0.06 -0.04 -0.02 0.10 -0.02 -0.03 -0.01 16 1 0.14 0.02 -0.12 0.26 0.07 -0.26 -0.24 0.24 0.20 17 1 -0.03 0.09 -0.22 0.03 0.28 -0.39 0.33 0.33 0.24 18 1 0.04 -0.03 -0.18 0.18 -0.10 -0.36 0.22 -0.10 -0.22 19 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.29 0.03 -0.11 0.03 0.00 0.01 -0.01 0.00 0.00 46 47 48 A A A Frequencies -- 1488.8647 1491.2308 1494.7923 Red. masses -- 1.0422 1.0476 1.0542 Frc consts -- 1.3612 1.3726 1.3879 IR Inten -- 3.4763 1.5494 7.2242 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 -0.02 0.02 0.02 0.00 0.00 0.00 2 1 0.03 0.03 0.04 0.15 0.18 0.13 0.01 0.01 0.01 3 1 -0.02 -0.10 -0.02 -0.11 -0.39 -0.10 -0.01 -0.03 -0.01 4 1 0.05 -0.02 -0.10 0.25 -0.10 -0.40 0.01 -0.01 -0.03 5 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 6 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 7 1 -0.02 0.01 0.01 0.04 0.05 0.02 0.00 0.01 0.01 8 6 -0.02 -0.01 -0.02 0.01 0.00 0.00 0.01 0.02 0.00 9 1 -0.05 0.00 -0.04 0.01 0.00 0.02 -0.04 0.02 -0.04 10 1 0.09 0.03 -0.03 -0.04 -0.02 0.01 -0.05 -0.03 0.01 11 6 -0.03 0.00 -0.03 0.01 0.00 0.00 -0.04 0.03 0.02 12 1 0.31 0.14 0.55 -0.04 -0.03 -0.15 -0.32 -0.04 0.05 13 1 0.11 0.40 -0.21 -0.05 -0.05 0.10 0.16 -0.47 -0.47 14 1 0.08 -0.47 0.21 -0.08 0.14 -0.07 0.61 -0.11 0.11 15 6 0.01 -0.01 0.00 0.03 -0.02 0.00 0.00 0.00 0.00 16 1 -0.02 0.14 0.00 0.02 0.42 -0.09 0.00 0.06 -0.01 17 1 0.03 -0.01 0.08 -0.03 -0.16 0.18 0.00 -0.01 0.03 18 1 -0.08 0.02 -0.08 -0.37 0.10 -0.22 -0.05 0.01 -0.04 19 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1501.9802 1515.5125 1596.3813 Red. masses -- 1.0598 1.0534 1.0616 Frc consts -- 1.4086 1.4255 1.5940 IR Inten -- 5.4978 10.3088 13.5807 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.03 0.00 -0.03 -0.02 0.00 0.00 0.00 2 1 -0.20 -0.34 0.30 -0.07 -0.02 -0.27 0.01 0.01 0.00 3 1 0.34 -0.11 0.08 0.00 0.48 0.09 -0.01 0.00 0.00 4 1 -0.33 0.13 0.07 -0.08 0.03 0.43 0.01 -0.01 0.00 5 6 0.04 0.03 -0.01 0.02 -0.04 -0.01 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 7 1 -0.01 -0.01 0.00 -0.01 -0.04 -0.02 0.01 -0.03 -0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.03 -0.02 9 1 0.01 0.00 0.03 0.00 0.00 0.00 0.83 -0.02 0.53 10 1 0.01 -0.01 0.00 -0.02 -0.01 0.00 0.06 -0.12 0.02 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 12 1 0.01 0.00 0.01 0.01 0.00 -0.01 -0.04 -0.01 0.05 13 1 0.00 0.01 -0.01 -0.01 0.00 0.02 0.02 0.00 -0.04 14 1 0.00 -0.01 0.01 -0.02 0.02 -0.01 0.03 -0.02 0.01 15 6 0.02 0.01 0.03 0.01 -0.03 0.01 0.00 0.00 0.00 16 1 0.25 0.00 -0.24 -0.04 0.47 -0.04 -0.01 0.00 0.01 17 1 -0.30 -0.32 -0.16 0.06 -0.06 0.25 0.01 0.01 0.01 18 1 -0.35 0.12 0.07 -0.29 0.06 -0.32 0.01 0.00 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3022.4179 3048.0482 3064.5401 Red. masses -- 1.0451 1.0851 1.0376 Frc consts -- 5.6247 5.9396 5.7414 IR Inten -- 16.1727 23.3719 18.5320 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 -0.02 -0.02 -0.04 2 1 0.00 0.00 0.00 -0.02 0.02 0.01 0.29 -0.25 -0.09 3 1 0.00 0.00 0.00 0.02 0.01 -0.06 -0.22 -0.13 0.61 4 1 0.00 0.00 0.00 -0.01 -0.03 0.00 0.20 0.57 -0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.02 -0.08 0.00 0.00 0.00 7 1 0.00 -0.01 0.05 -0.01 -0.28 0.95 0.00 -0.02 0.06 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.00 -0.01 -0.05 0.00 0.00 -0.01 11 6 -0.01 -0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.18 0.83 -0.10 0.01 -0.04 0.01 0.00 0.00 0.00 13 1 0.29 -0.04 0.15 -0.03 0.00 -0.01 0.00 0.00 0.00 14 1 0.02 -0.18 -0.35 0.00 0.00 0.01 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 16 1 0.00 0.00 0.00 0.01 0.00 0.01 0.07 0.01 0.06 17 1 0.00 0.00 0.00 -0.01 0.01 0.00 -0.08 0.06 0.03 18 1 0.00 0.00 0.00 -0.01 -0.03 0.00 -0.04 -0.13 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3071.8654 3096.6153 3125.0193 Red. masses -- 1.0364 1.0898 1.0880 Frc consts -- 5.7622 6.1572 6.2600 IR Inten -- 10.2847 10.7660 5.9114 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.05 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.04 -0.03 0.12 0.00 0.00 0.00 0.01 0.00 -0.01 4 1 0.04 0.10 -0.01 0.00 0.00 0.00 0.01 0.02 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 -0.01 0.04 0.00 0.00 0.00 0.00 -0.01 0.03 8 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 -0.07 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 10 1 0.00 0.00 0.00 0.00 -0.03 -0.11 0.02 0.21 0.84 11 6 0.00 0.00 0.00 0.04 -0.07 -0.04 0.03 -0.01 0.03 12 1 0.00 0.00 0.00 -0.09 0.46 -0.07 -0.01 0.10 0.00 13 1 0.00 0.00 0.00 -0.36 0.02 -0.19 -0.41 0.04 -0.20 14 1 0.00 0.00 0.00 -0.03 0.32 0.70 0.01 -0.08 -0.15 15 6 -0.02 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.37 -0.07 -0.32 0.00 0.00 0.00 -0.02 0.00 -0.01 17 1 0.41 -0.31 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.19 0.63 -0.01 0.00 0.00 0.00 -0.01 -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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3136.3323 3141.4457 3150.2413 Red. masses -- 1.1028 1.0986 1.1020 Frc consts -- 6.3910 6.3876 6.4436 IR Inten -- 19.2522 18.0635 11.2389 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.06 0.05 0.00 0.00 0.00 -0.01 0.00 0.01 2 1 0.03 -0.04 0.00 0.00 0.00 0.00 0.05 -0.04 -0.01 3 1 0.22 0.12 -0.63 -0.01 -0.01 0.04 0.02 0.01 -0.06 4 1 0.24 0.68 -0.02 -0.02 -0.04 0.00 0.01 0.04 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 0.01 -0.02 0.00 -0.01 0.04 0.00 0.00 0.01 8 6 0.00 0.00 0.00 0.00 -0.01 -0.04 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.01 0.01 0.11 0.47 0.00 0.01 0.03 11 6 0.00 0.00 0.00 -0.05 -0.01 -0.06 0.00 0.00 0.00 12 1 0.00 -0.01 0.00 0.00 -0.05 -0.01 0.00 0.00 0.00 13 1 0.05 0.00 0.03 0.65 -0.06 0.31 0.01 0.00 0.01 14 1 0.00 0.02 0.03 -0.03 0.21 0.43 0.00 0.00 0.01 15 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.09 -0.03 16 1 -0.03 0.00 -0.03 -0.02 0.00 -0.02 0.29 0.03 0.26 17 1 0.04 -0.03 -0.01 0.00 0.00 0.00 -0.44 0.32 0.14 18 1 -0.01 -0.05 0.00 -0.01 -0.02 0.00 0.21 0.69 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3161.6019 3176.9089 3836.1124 Red. masses -- 1.1024 1.0996 1.0685 Frc consts -- 6.4925 6.5390 9.2642 IR Inten -- 10.6073 4.4627 46.6256 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.05 0.06 0.03 0.00 0.00 0.00 2 1 -0.05 0.04 0.02 0.68 -0.57 -0.19 0.00 0.00 0.00 3 1 -0.01 -0.01 0.02 0.07 0.06 -0.22 0.00 0.00 0.00 4 1 0.01 0.03 0.00 -0.11 -0.27 0.02 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.09 0.02 -0.03 -0.01 0.01 0.00 0.00 0.00 0.00 16 1 0.56 0.11 0.51 0.02 0.00 0.02 0.00 0.00 0.00 17 1 0.47 -0.37 -0.17 0.07 -0.05 -0.02 0.00 0.00 0.00 18 1 0.00 0.07 -0.01 -0.01 -0.04 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.06 -0.02 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.94 0.31 ------------------- - 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 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 149.08138 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1257.222221395.896602126.87229 X 0.85413 0.52006 -0.00017 Y -0.51990 0.85386 -0.02511 Z -0.01292 0.02154 0.99968 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06889 0.06205 0.04072 Rotational constants (GHZ): 1.43550 1.29289 0.84854 1 imaginary frequencies ignored. Zero-point vibrational energy 491003.4 (Joules/Mol) 117.35263 (Kcal/Mol) Warning -- explicit consideration of 19 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 35.21 154.39 175.10 257.86 282.13 (Kelvin) 292.78 325.03 355.22 384.99 421.31 438.69 463.01 543.94 606.99 672.60 737.83 811.30 819.36 889.77 1131.42 1204.71 1268.65 1350.67 1378.44 1399.42 1435.83 1475.53 1490.27 1546.43 1580.76 1616.07 1637.94 1670.68 1736.36 1785.70 1798.89 1880.40 1965.74 2007.30 2018.66 2035.34 2039.74 2055.67 2135.08 2142.14 2145.55 2150.67 2161.01 2180.48 2296.83 4348.58 4385.46 4409.18 4419.72 4455.33 4496.20 4512.48 4519.83 4532.49 4548.83 4570.86 5519.30 Zero-point correction= 0.187013 (Hartree/Particle) Thermal correction to Energy= 0.198861 Thermal correction to Enthalpy= 0.199805 Thermal correction to Gibbs Free Energy= 0.148899 Sum of electronic and zero-point Energies= -536.949469 Sum of electronic and thermal Energies= -536.937622 Sum of electronic and thermal Enthalpies= -536.936678 Sum of electronic and thermal Free Energies= -536.987584 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 124.787 43.641 107.141 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.908 Rotational 0.889 2.981 29.702 Vibrational 123.010 37.679 35.153 Vibration 1 0.593 1.985 6.233 Vibration 2 0.606 1.943 3.317 Vibration 3 0.609 1.931 3.073 Vibration 4 0.629 1.868 2.336 Vibration 5 0.636 1.845 2.169 Vibration 6 0.639 1.835 2.101 Vibration 7 0.650 1.802 1.911 Vibration 8 0.661 1.768 1.753 Vibration 9 0.673 1.733 1.612 Vibration 10 0.688 1.687 1.458 Vibration 11 0.696 1.664 1.390 Vibration 12 0.707 1.632 1.301 Vibration 13 0.748 1.517 1.047 Vibration 14 0.784 1.423 0.886 Vibration 15 0.825 1.322 0.745 Vibration 16 0.868 1.222 0.627 Vibration 17 0.920 1.109 0.516 Vibration 18 0.926 1.097 0.505 Vibration 19 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.324693D-68 -68.488528 -157.700663 Total V=0 0.339971D+18 17.531442 40.367636 Vib (Bot) 0.328097D-82 -82.483998 -189.926424 Vib (Bot) 1 0.846208D+01 0.927477 2.135595 Vib (Bot) 2 0.190980D+01 0.280989 0.647000 Vib (Bot) 3 0.167856D+01 0.224937 0.517936 Vib (Bot) 4 0.112098D+01 0.049596 0.114199 Vib (Bot) 5 0.101837D+01 0.007906 0.018204 Vib (Bot) 6 0.978562D+00 -0.009411 -0.021671 Vib (Bot) 7 0.873395D+00 -0.058789 -0.135368 Vib (Bot) 8 0.791681D+00 -0.101450 -0.233597 Vib (Bot) 9 0.723147D+00 -0.140773 -0.324143 Vib (Bot) 10 0.652049D+00 -0.185720 -0.427635 Vib (Bot) 11 0.621997D+00 -0.206212 -0.474820 Vib (Bot) 12 0.583519D+00 -0.233945 -0.538678 Vib (Bot) 13 0.478899D+00 -0.319756 -0.736266 Vib (Bot) 14 0.415613D+00 -0.381311 -0.878001 Vib (Bot) 15 0.361580D+00 -0.441796 -1.017272 Vib (Bot) 16 0.316826D+00 -0.499179 -1.149401 Vib (Bot) 17 0.274585D+00 -0.561323 -1.292495 Vib (Bot) 18 0.270389D+00 -0.568011 -1.307893 Vib (Bot) 19 0.236869D+00 -0.625492 -1.440248 Vib (V=0) 0.343535D+04 3.535972 8.141875 Vib (V=0) 1 0.897684D+01 0.953123 2.194647 Vib (V=0) 2 0.247417D+01 0.393430 0.905905 Vib (V=0) 3 0.225145D+01 0.352461 0.811572 Vib (V=0) 4 0.172743D+01 0.237401 0.546635 Vib (V=0) 5 0.163450D+01 0.213384 0.491334 Vib (V=0) 6 0.159890D+01 0.203822 0.469317 Vib (V=0) 7 0.150639D+01 0.177937 0.409715 Vib (V=0) 8 0.143635D+01 0.157261 0.362108 Vib (V=0) 9 0.137917D+01 0.139618 0.321483 Vib (V=0) 10 0.132169D+01 0.121128 0.278908 Vib (V=0) 11 0.129805D+01 0.113291 0.260861 Vib (V=0) 12 0.126844D+01 0.103269 0.237785 Vib (V=0) 13 0.119235D+01 0.076403 0.175924 Vib (V=0) 14 0.115018D+01 0.060766 0.139919 Vib (V=0) 15 0.111704D+01 0.048069 0.110684 Vib (V=0) 16 0.109193D+01 0.038194 0.087945 Vib (V=0) 17 0.107044D+01 0.029561 0.068066 Vib (V=0) 18 0.106843D+01 0.028745 0.066188 Vib (V=0) 19 0.105327D+01 0.022539 0.051899 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.715468D+08 7.854590 18.085863 Rotational 0.691592D+06 5.839850 13.446751 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000189 0.000001943 -0.000000545 2 1 -0.000000368 0.000001899 0.000000577 3 1 -0.000000434 0.000002104 -0.000000436 4 1 -0.000001198 0.000002181 -0.000001299 5 6 0.000000135 -0.000000418 -0.000001044 6 6 -0.000001231 0.000001256 0.000003658 7 1 0.000000539 0.000000858 0.000000037 8 6 0.000000361 -0.000000618 0.000000473 9 1 -0.000000683 -0.000002363 -0.000001673 10 1 0.000000235 -0.000001498 0.000000319 11 6 0.000000636 -0.000001614 0.000000737 12 1 0.000000820 -0.000000962 0.000001627 13 1 0.000000470 -0.000001825 0.000000368 14 1 0.000000201 -0.000000148 0.000000240 15 6 -0.000000255 -0.000000467 -0.000000815 16 1 -0.000000596 -0.000001589 -0.000000862 17 1 -0.000000014 -0.000000437 -0.000000165 18 1 -0.000001070 -0.000000149 -0.000001620 19 8 -0.000002003 0.000000947 -0.000001474 20 8 0.000000559 0.000000485 -0.000001260 21 8 0.000008306 -0.000003992 0.000002995 22 8 -0.000005090 0.000002337 -0.000001598 23 1 0.000000868 0.000002073 0.000001758 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008306 RMS 0.000001773 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007964 RMS 0.000000952 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 --- -0.19022 0.00054 0.00188 0.00252 0.00299 Eigenvalues --- 0.00472 0.00815 0.01233 0.02607 0.03291 Eigenvalues --- 0.04042 0.04343 0.04465 0.04479 0.04625 Eigenvalues --- 0.04919 0.05652 0.05746 0.06296 0.07093 Eigenvalues --- 0.07529 0.08200 0.09966 0.11903 0.12131 Eigenvalues --- 0.12487 0.12705 0.13572 0.14355 0.14590 Eigenvalues --- 0.14915 0.15017 0.15534 0.16812 0.18433 Eigenvalues --- 0.18696 0.19403 0.23070 0.24105 0.25538 Eigenvalues --- 0.28018 0.28180 0.29319 0.30061 0.31873 Eigenvalues --- 0.32480 0.33046 0.33213 0.34123 0.34172 Eigenvalues --- 0.34365 0.34411 0.34638 0.34713 0.34822 Eigenvalues --- 0.34943 0.35241 0.35837 0.43258 0.52761 Eigenvalues --- 0.53532 0.72298 1.39724 Eigenvectors required to have negative eigenvalues: R13 R20 A14 A34 A11 1 0.93901 -0.18328 -0.07186 -0.06753 -0.06561 D34 A18 D42 D44 D35 1 0.06429 0.06065 -0.05996 0.05968 -0.05690 Angle between quadratic step and forces= 84.12 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025485 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 2.05200 0.00000 0.00000 0.00000 0.00000 2.05200 R2 2.05961 0.00000 0.00000 0.00000 0.00000 2.05960 R3 2.05854 0.00000 0.00000 0.00000 0.00000 2.05854 R4 2.87140 0.00000 0.00000 0.00000 0.00000 2.87140 R5 2.96485 0.00000 0.00000 -0.00002 -0.00002 2.96483 R6 2.87192 0.00000 0.00000 0.00000 0.00000 2.87192 R7 2.70827 0.00000 0.00000 0.00000 0.00000 2.70827 R8 2.06693 0.00000 0.00000 0.00000 0.00000 2.06693 R9 2.85152 0.00000 0.00000 0.00000 0.00000 2.85152 R10 2.69417 0.00000 0.00000 -0.00001 -0.00001 2.69416 R11 2.05594 0.00000 0.00000 0.00000 0.00000 2.05594 R12 2.83606 0.00000 0.00000 0.00000 0.00000 2.83606 R13 2.20201 0.00000 0.00000 0.00001 0.00001 2.20202 R14 2.06951 0.00000 0.00000 0.00000 0.00000 2.06951 R15 2.05701 0.00000 0.00000 0.00000 0.00000 2.05701 R16 2.06070 0.00000 0.00000 0.00000 0.00000 2.06070 R17 2.05434 0.00000 0.00000 0.00000 0.00000 2.05434 R18 2.05595 0.00000 0.00000 0.00000 0.00000 2.05595 R19 2.05845 0.00000 0.00000 0.00000 0.00000 2.05845 R20 2.62026 0.00000 0.00000 0.00000 0.00000 2.62026 R21 2.69717 0.00001 0.00000 0.00003 0.00003 2.69720 R22 1.81816 0.00000 0.00000 0.00000 0.00000 1.81816 A1 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A2 1.90636 0.00000 0.00000 -0.00001 -0.00001 1.90636 A3 1.92477 0.00000 0.00000 0.00000 0.00000 1.92478 A4 1.89443 0.00000 0.00000 0.00000 0.00000 1.89444 A5 1.93049 0.00000 0.00000 0.00001 0.00001 1.93050 A6 1.91024 0.00000 0.00000 0.00000 0.00000 1.91024 A7 1.95989 0.00000 0.00000 0.00000 0.00000 1.95990 A8 1.94995 0.00000 0.00000 -0.00001 -0.00001 1.94994 A9 1.79667 0.00000 0.00000 0.00001 0.00001 1.79668 A10 1.95220 0.00000 0.00000 0.00001 0.00001 1.95221 A11 1.83546 0.00000 0.00000 -0.00002 -0.00002 1.83544 A12 1.96115 0.00000 0.00000 0.00001 0.00001 1.96115 A13 1.87908 0.00000 0.00000 0.00000 0.00000 1.87908 A14 1.97070 0.00000 0.00000 -0.00002 -0.00002 1.97068 A15 1.97610 0.00000 0.00000 0.00001 0.00001 1.97611 A16 1.91842 0.00000 0.00000 0.00000 0.00000 1.91841 A17 1.90319 0.00000 0.00000 0.00000 0.00000 1.90319 A18 1.81540 0.00000 0.00000 0.00001 0.00001 1.81541 A19 1.96271 0.00000 0.00000 0.00000 0.00000 1.96271 A20 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 A21 2.01322 0.00000 0.00000 -0.00001 -0.00001 2.01322 A22 1.92350 0.00000 0.00000 -0.00001 -0.00001 1.92349 A23 1.94597 0.00000 0.00000 0.00000 0.00000 1.94597 A24 1.93865 0.00000 0.00000 0.00000 0.00000 1.93865 A25 1.88088 0.00000 0.00000 0.00000 0.00000 1.88088 A26 1.87915 0.00000 0.00000 0.00000 0.00000 1.87915 A27 1.89343 0.00000 0.00000 0.00000 0.00000 1.89343 A28 1.95540 0.00000 0.00000 0.00000 0.00000 1.95540 A29 1.91292 0.00000 0.00000 0.00000 0.00000 1.91292 A30 1.90509 0.00000 0.00000 0.00001 0.00001 1.90510 A31 1.89424 0.00000 0.00000 0.00000 0.00000 1.89424 A32 1.89215 0.00000 0.00000 0.00000 0.00000 1.89215 A33 1.90333 0.00000 0.00000 0.00000 0.00000 1.90333 A34 1.92573 0.00000 0.00000 0.00001 0.00001 1.92574 A35 1.74922 0.00000 0.00000 0.00002 0.00002 1.74924 A36 1.91032 0.00000 0.00000 -0.00001 -0.00001 1.91032 A37 1.76293 0.00000 0.00000 -0.00001 -0.00001 1.76292 D1 -1.12409 0.00000 0.00000 -0.00009 -0.00009 -1.12418 D2 1.08573 0.00000 0.00000 -0.00008 -0.00008 1.08564 D3 -3.08934 0.00000 0.00000 -0.00007 -0.00007 -3.08941 D4 0.97500 0.00000 0.00000 -0.00009 -0.00009 0.97491 D5 -3.09837 0.00000 0.00000 -0.00008 -0.00008 -3.09845 D6 -0.99025 0.00000 0.00000 -0.00007 -0.00007 -0.99032 D7 3.06146 0.00000 0.00000 -0.00008 -0.00008 3.06138 D8 -1.01191 0.00000 0.00000 -0.00007 -0.00007 -1.01199 D9 1.09621 0.00000 0.00000 -0.00006 -0.00006 1.09614 D10 -0.63615 0.00000 0.00000 -0.00022 -0.00022 -0.63637 D11 -2.75701 0.00000 0.00000 -0.00020 -0.00020 -2.75721 D12 1.46898 0.00000 0.00000 -0.00021 -0.00021 1.46877 D13 -2.84476 0.00000 0.00000 -0.00022 -0.00022 -2.84497 D14 1.31758 0.00000 0.00000 -0.00020 -0.00020 1.31738 D15 -0.73962 0.00000 0.00000 -0.00021 -0.00021 -0.73983 D16 1.30496 0.00000 0.00000 -0.00022 -0.00022 1.30474 D17 -0.81590 0.00000 0.00000 -0.00020 -0.00020 -0.81610 D18 -2.87309 0.00000 0.00000 -0.00022 -0.00022 -2.87331 D19 -3.12182 0.00000 0.00000 -0.00012 -0.00012 -3.12194 D20 -1.01802 0.00000 0.00000 -0.00012 -0.00012 -1.01814 D21 1.06547 0.00000 0.00000 -0.00012 -0.00012 1.06535 D22 -0.90782 0.00000 0.00000 -0.00012 -0.00012 -0.90794 D23 1.19597 0.00000 0.00000 -0.00011 -0.00011 1.19586 D24 -3.00372 0.00000 0.00000 -0.00012 -0.00012 -3.00384 D25 1.15201 0.00000 0.00000 -0.00013 -0.00013 1.15188 D26 -3.02738 0.00000 0.00000 -0.00013 -0.00013 -3.02751 D27 -0.94389 0.00000 0.00000 -0.00013 -0.00013 -0.94402 D28 -3.01289 0.00000 0.00000 -0.00001 -0.00001 -3.01290 D29 1.21522 0.00000 0.00000 -0.00001 -0.00001 1.21522 D30 -0.91245 0.00000 0.00000 -0.00001 -0.00001 -0.91246 D31 -1.60082 0.00000 0.00000 0.00029 0.00029 -1.60053 D32 2.28392 0.00000 0.00000 0.00030 0.00030 2.28422 D33 2.58389 0.00000 0.00000 0.00030 0.00030 2.58420 D34 0.18545 0.00000 0.00000 0.00031 0.00031 0.18576 D35 0.54840 0.00000 0.00000 0.00030 0.00030 0.54870 D36 -1.85004 0.00000 0.00000 0.00031 0.00031 -1.84973 D37 -1.21059 0.00000 0.00000 -0.00018 -0.00018 -1.21077 D38 0.88082 0.00000 0.00000 -0.00018 -0.00018 0.88064 D39 2.92691 0.00000 0.00000 -0.00017 -0.00017 2.92674 D40 1.11111 0.00000 0.00000 0.00000 0.00000 1.11111 D41 -3.08411 0.00000 0.00000 0.00000 0.00000 -3.08411 D42 -0.96999 0.00000 0.00000 0.00000 0.00000 -0.96999 D43 -1.26632 0.00000 0.00000 0.00001 0.00001 -1.26631 D44 0.82165 0.00000 0.00000 0.00000 0.00000 0.82165 D45 2.93576 0.00000 0.00000 0.00001 0.00001 2.93577 D46 -0.94591 0.00000 0.00000 0.00007 0.00007 -0.94584 D47 -1.95308 0.00000 0.00000 -0.00008 -0.00008 -1.95316 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000952 0.001800 YES RMS Displacement 0.000255 0.001200 YES Predicted change in Energy=-5.589514D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0859 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0899 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0893 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5195 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5689 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5198 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4332 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0938 -DE/DX = 0.0 ! ! R9 R(6,8) 1.509 -DE/DX = 0.0 ! ! R10 R(6,21) 1.4257 -DE/DX = 0.0 ! ! R11 R(8,10) 1.088 -DE/DX = 0.0 ! ! R12 R(8,11) 1.5008 -DE/DX = 0.0 ! ! R13 R(9,20) 1.1653 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0951 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0885 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0905 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0871 -DE/DX = 0.0 ! ! R18 R(15,17) 1.088 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0893 -DE/DX = 0.0 ! ! R20 R(19,20) 1.3866 -DE/DX = 0.0 ! ! R21 R(21,22) 1.4273 -DE/DX = 0.0 ! ! R22 R(22,23) 0.9621 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.6954 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.2265 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.2815 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.5431 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.609 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.449 -DE/DX = 0.0 ! ! A7 A(1,5,6) 112.2936 -DE/DX = 0.0 ! ! A8 A(1,5,15) 111.7241 -DE/DX = 0.0 ! ! A9 A(1,5,19) 102.9418 -DE/DX = 0.0 ! ! A10 A(6,5,15) 111.8527 -DE/DX = 0.0 ! ! A11 A(6,5,19) 105.1643 -DE/DX = 0.0 ! ! A12 A(15,5,19) 112.3654 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.6635 -DE/DX = 0.0 ! ! A14 A(5,6,8) 112.9126 -DE/DX = 0.0 ! ! A15 A(5,6,21) 113.2224 -DE/DX = 0.0 ! ! A16 A(7,6,8) 109.9171 -DE/DX = 0.0 ! ! A17 A(7,6,21) 109.0447 -DE/DX = 0.0 ! ! A18 A(8,6,21) 104.0146 -DE/DX = 0.0 ! ! A19 A(6,8,10) 112.4553 -DE/DX = 0.0 ! ! A20 A(6,8,11) 117.4223 -DE/DX = 0.0 ! ! A21 A(10,8,11) 115.3493 -DE/DX = 0.0 ! ! A22 A(8,11,12) 110.2085 -DE/DX = 0.0 ! ! A23 A(8,11,13) 111.4959 -DE/DX = 0.0 ! ! A24 A(8,11,14) 111.0764 -DE/DX = 0.0 ! ! A25 A(12,11,13) 107.7663 -DE/DX = 0.0 ! ! A26 A(12,11,14) 107.6672 -DE/DX = 0.0 ! ! A27 A(13,11,14) 108.4856 -DE/DX = 0.0 ! ! A28 A(5,15,16) 112.0361 -DE/DX = 0.0 ! ! A29 A(5,15,17) 109.6023 -DE/DX = 0.0 ! ! A30 A(5,15,18) 109.1538 -DE/DX = 0.0 ! ! A31 A(16,15,17) 108.5317 -DE/DX = 0.0 ! ! A32 A(16,15,18) 108.4125 -DE/DX = 0.0 ! ! A33 A(17,15,18) 109.0529 -DE/DX = 0.0 ! ! A34 A(5,19,20) 110.3364 -DE/DX = 0.0 ! ! A35 A(9,20,19) 100.2228 -DE/DX = 0.0 ! ! A36 A(6,21,22) 109.4535 -DE/DX = 0.0 ! ! A37 A(21,22,23) 101.0084 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -64.4054 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 62.2075 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) -177.0061 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 55.8633 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) -177.5238 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) -56.7374 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 175.4087 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) -57.9784 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) 62.808 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) -36.4488 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) -157.9648 -DE/DX = 0.0 ! ! D12 D(1,5,6,21) 84.1665 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -162.9925 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 75.4916 -DE/DX = 0.0 ! ! D15 D(15,5,6,21) -42.3771 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 74.7685 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -46.7474 -DE/DX = 0.0 ! ! D18 D(19,5,6,21) -164.6161 -DE/DX = 0.0 ! ! D19 D(1,5,15,16) -178.867 -DE/DX = 0.0 ! ! D20 D(1,5,15,17) -58.3285 -DE/DX = 0.0 ! ! D21 D(1,5,15,18) 61.0468 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) -52.0145 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 68.524 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -172.1008 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 66.0054 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) -173.4561 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -54.0809 -DE/DX = 0.0 ! ! D28 D(1,5,19,20) -172.6261 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 69.6272 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -52.2794 -DE/DX = 0.0 ! ! D31 D(5,6,8,10) -91.7203 -DE/DX = 0.0 ! ! D32 D(5,6,8,11) 130.859 -DE/DX = 0.0 ! ! D33 D(7,6,8,10) 148.0463 -DE/DX = 0.0 ! ! D34 D(7,6,8,11) 10.6256 -DE/DX = 0.0 ! ! D35 D(21,6,8,10) 31.4212 -DE/DX = 0.0 ! ! D36 D(21,6,8,11) -105.9995 -DE/DX = 0.0 ! ! D37 D(5,6,21,22) -69.3615 -DE/DX = 0.0 ! ! D38 D(7,6,21,22) 50.4672 -DE/DX = 0.0 ! ! D39 D(8,6,21,22) 167.6998 -DE/DX = 0.0 ! ! D40 D(6,8,11,12) 63.6619 -DE/DX = 0.0 ! ! D41 D(6,8,11,13) -176.7063 -DE/DX = 0.0 ! ! D42 D(6,8,11,14) -55.5764 -DE/DX = 0.0 ! ! D43 D(10,8,11,12) -72.5549 -DE/DX = 0.0 ! ! D44 D(10,8,11,13) 47.0769 -DE/DX = 0.0 ! ! D45 D(10,8,11,14) 168.2067 -DE/DX = 0.0 ! ! D46 D(5,19,20,9) -54.1965 -DE/DX = 0.0 ! ! D47 D(6,21,22,23) -111.9033 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-NODE232\Freq\UwB97XD\Aug-CC-pVTZ\C6H13O4(2)\ROOT\25-Nov-2017\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Freq\\Titel\\0,2\C,-1.7855247669,-0.8360671135,-1.0792821449\H,-2.556 2015682,-0.1177188411,-0.8163274102\H,-1.4422250776,-0.6251484934,-2.0 919681413\H,-2.208602566,-1.8396780253,-1.0588935926\C,-0.6308181102,- 0.753694835,-0.0950623418\C,0.1028459265,0.6319219971,-0.1529181203\H, 0.1143749275,0.9580141599,-1.1968869796\C,1.5122555141,0.5732322735,0. 3828803232\H,1.7047309938,-0.7622134595,0.3919529666\H,1.5632116807,0. 8052552351,1.444583225\C,2.5976570992,1.176972254,-0.459576262\H,2.436 9919463,2.2548167728,-0.5680633365\H,3.5786282706,1.0308725096,-0.0109 823457\H,2.6062626545,0.741381099,-1.4592378559\C,-1.0696403434,-1.102 8910813,1.3174386292\H,-0.2516085392,-1.0264192903,2.0293268682\H,-1.8 642012706,-0.4286237891,1.629997202\H,-1.4445481043,-2.1255136433,1.33 26936102\O,0.3090898523,-1.6979093257,-0.6232280245\O,1.3665516042,-1. 8691381104,0.25714925\O,-0.5267858053,1.6349691431,0.6408438628\O,-1.7 773915978,1.9912076499,0.052442857\H,-1.5956747201,2.8914219141,-0.234 4152389\\Version=EM64L-G09RevD.01\State=2-A\HF=-537.1364827\S2=0.75834 8\S2-1=0.\S2A=0.75004\RMSD=3.949e-09\RMSF=1.773e-06\ZeroPoint=0.187013 3\Thermal=0.1988609\Dipole=-0.040012,1.2513395,-0.2484153\DipoleDeriv= -0.0769751,0.0308627,-0.0482033,0.0186078,0.0701084,-0.0121544,-0.0265 123,0.0195036,0.0135849,-0.0091071,0.0414315,0.0052231,0.0859966,0.052 0764,-0.0082012,0.0269277,-0.0323057,0.0492176,0.0408057,-0.0193797,0. 0731943,-0.0241965,0.0587208,0.0513789,0.0171887,0.0350153,-0.1063838, 0.0399702,-0.0428843,-0.0128228,-0.1090189,-0.0945629,-0.0134302,-0.01 47781,0.0294781,0.0616884,0.5458874,0.0743624,-0.0303584,0.0044544,0.3 564924,0.0197543,-0.1071762,-0.0438876,0.3425581,-0.0028424,-0.4145301 ,-0.1276057,-0.2863096,0.3643415,0.0406603,-0.1401957,0.0675422,0.2484 355,0.0442248,0.0273557,0.0003754,0.0270523,-0.0434408,0.0710659,0.044 508,0.0248112,-0.1211164,0.0514239,-0.0049697,-0.0607968,0.4723568,0.7 614563,0.027428,-0.0471538,-0.068875,0.1075067,0.0847101,-0.0859235,-0 .0200193,-0.5198468,-0.7988797,-0.0777076,-0.0776225,-0.0978074,0.1077 162,0.0398919,0.0014776,0.0397841,-0.0997697,-0.0233979,-0.0433531,0.0 264872,0.0207265,-0.0670467,0.0736384,0.0470179,0.0237831,-0.1940951,- 0.1820398,0.0299279,0.0224345,0.0276758,0.0319016,-0.0008244,-0.027758 ,0.0073641,-0.0166548,-0.1287464,0.0305584,0.0573388,0.0692159,0.06541 46,-0.1192739,-0.0126265,-0.0399279,0.0345571,0.0863352,0.0219893,-0.0 632432,0.0232858,0.0366114,0.0407693,-0.037649,-0.0246017,0.0086712,0. 0540564,-0.0759022,0.0241875,-0.0403692,-0.0713218,-0.0318398,-0.01918 99,0.0156811,-0.0262537,0.0351698,0.0590556,0.0341591,-0.0030666,-0.11 75012,-0.0117178,-0.0167534,-0.1047708,-0.0320776,0.0591464,-0.0087065 ,-0.0608016,-0.0056767,-0.0219029,-0.0244704,0.0546065,0.0424127,0.094 1377,0.0306185,-0.037756,0.0324004,-0.001558,0.0636024,0.0508506,-0.05 16017,0.0128242,-0.0826789,-0.0931131,0.0284269,0.0067561,-0.0178726,0 .0535134,-0.5851197,-0.4946258,0.0246784,0.157632,-0.2968925,-0.015280 6,-0.1070515,-0.4099689,-0.3128927,0.0788419,0.7511448,0.1038144,0.331 4199,0.1842593,0.0156404,0.2751927,0.4866203,-0.1347729,-0.061116,-0.0 071495,0.0657093,0.0111277,-0.3709552,-0.0524513,0.1748724,-0.1017208, -0.2373643,-0.3764719,0.2810894,0.0535915,0.2196394,-0.3268391,-0.0898 835,-0.0835423,-0.0216444,-0.2766182,0.2087442,-0.0743073,0.0006709,-0 .0747514,0.2460861,0.0389408,-0.0143759,0.0408783,0.2851701\Polar=109. 1912444,6.4426919,109.1104278,2.7040308,-1.3813494,84.1779498\PG=C01 [ X(C6H13O4)]\NImag=1\\0.53313829,-0.01493904,0.59398576,-0.05600573,-0. 00566398,0.54160213,-0.18716704,0.12940920,0.04681228,0.20198046,0.133 65985,-0.16836630,-0.04531554,-0.14389170,0.18151327,0.05002883,-0.046 56876,-0.06445915,-0.05065792,0.05079490,0.06835668,-0.07642295,-0.018 19349,0.08237684,-0.00674850,-0.00676226,0.02077790,0.08053380,-0.0180 7280,-0.05778932,0.04835363,0.00565546,0.00506372,-0.02075602,0.020369 41,0.05764060,0.07879481,0.04810752,-0.27615064,0.00130973,0.00176289, -0.00565213,-0.08527300,-0.05286689,0.30175503,-0.08576912,-0.09365966 ,0.00266721,0.01129869,0.02096684,-0.00162543,-0.00446618,-0.00902199, -0.00040353,0.09224256,-0.09638478,-0.27760959,0.00611568,-0.00922085, -0.01665150,0.00146740,-0.00090858,-0.00425504,-0.00040598,0.10533156, 0.29913514,0.00320433,0.00783223,-0.04884088,-0.00397158,-0.00694908,- 0.00074930,0.01072891,0.02827772,0.00088103,0.00036337,-0.00706576,0.0 5004923,-0.13681700,-0.01441892,-0.05956203,-0.01570497,-0.00258916,-0 .01332234,0.00810949,0.00131495,0.00850660,-0.01247380,-0.00045306,-0. 00879062,0.48497124,-0.00674670,-0.07730899,-0.00445839,0.01679406,0.0 0047110,0.01573585,0.00504895,-0.00187745,0.00434707,-0.02467561,-0.00 285273,-0.02167582,0.01796200,0.41832526,-0.05225554,-0.00873656,-0.13 213217,0.00975525,0.00103923,0.00622077,-0.02483113,-0.00199615,-0.021 27423,0.00078399,0.00058631,-0.00064103,0.03079225,-0.01026122,0.54177 209,-0.01318267,-0.02733779,0.00022752,-0.00025865,-0.00005631,0.00020 314,0.00142147,0.00039548,0.00099112,-0.00367977,-0.00016265,-0.003244 27,-0.09003543,-0.01758902,0.00050124,0.44617440,-0.00575642,-0.001265 83,-0.00186864,0.00030144,0.00086020,0.00011699,0.00096070,0.00023303, 0.00129022,0.00161178,0.00088813,0.00186110,-0.03685256,-0.09222424,0. 01813971,-0.01846115,0.40642699,-0.00939867,-0.01703423,0.00008235,0.0 0043749,0.00054595,0.00073900,-0.00089332,-0.00167847,-0.00023883,-0.0 0284731,-0.00033904,-0.00247871,0.00129409,0.02403755,-0.07848364,0.03 017560,-0.04932057,0.61002720,0.00031547,-0.00031258,0.00137196,-0.000 04603,0.00006424,0.00009746,-0.00011510,-0.00040623,-0.00061550,0.0001 1565,0.00026077,-0.00018350,-0.00098587,-0.00888491,0.01495074,-0.0462 3935,0.00032589,-0.00341120,0.05763168,0.00082064,0.00100351,0.0014218 1,-0.00020306,-0.00001057,-0.00013386,-0.00042080,-0.00030497,-0.00112 099,0.00030337,0.00024341,-0.00026385,-0.00370745,-0.01081628,0.027241 30,0.00315149,-0.07667423,0.08359775,0.00087869,0.08596781,-0.00074009 ,-0.00129187,0.00100374,0.00001528,0.00009099,-0.00006142,0.00037064,- 0.00003071,0.00047579,-0.00017205,-0.00007517,0.00022219,-0.00061194,0 .00087236,-0.00410147,0.00036063,0.07923028,-0.27456250,-0.00144980,-0 .07659144,0.30462295,-0.00044275,-0.00002043,0.00052716,-0.00012356,0. 00011086,-0.00002206,0.00008988,-0.00006226,-0.00004293,0.00008634,0.0 0036903,-0.00008147,-0.01644837,-0.02012814,-0.00869306,-0.16346875,0. 01361869,-0.04156226,-0.00315206,-0.00201618,-0.00166903,0.46278720,-0 .00052768,-0.00707043,-0.00046681,0.00105557,0.00008067,0.00058157,-0. 00016963,0.00032554,0.00001715,-0.00199711,-0.00018726,-0.00125181,-0. 03013846,0.00868926,-0.00352374,-0.00277840,-0.05118254,0.00438542,0.0 0504937,0.00143325,0.00316560,0.06590996,0.21509121,-0.00016332,0.0004 7403,-0.00002834,-0.00004777,0.00005631,-0.00011290,0.00012234,0.00006 931,0.00040675,0.00004181,0.00006245,0.00055991,0.00575751,-0.00572477 ,-0.00005973,-0.03859355,0.00939999,-0.10820165,-0.02971395,0.00182800 ,-0.00920082,-0.00878830,0.02200704,0.57746841,0.00015569,0.00036941,0 .00006120,0.00001282,0.00015066,-0.00001077,0.00008095,-0.00005827,0.0 0008955,0.00026601,0.00010401,0.00009205,-0.00207452,-0.00382277,-0.00 255364,-0.00447378,0.01175095,-0.00111358,0.00002217,-0.00064432,0.000 00310,-0.02811850,0.03619516,-0.00352676,0.07708613,0.00022259,0.00158 696,0.00100527,-0.00067259,-0.00007801,-0.00023278,0.00030488,-0.00031 588,-0.00007439,0.00092396,-0.00003035,0.00026020,0.01179395,-0.001076 98,-0.00557287,-0.00500733,-0.02442837,-0.00337712,0.00198561,-0.00046 648,-0.00003261,-0.01830229,0.11990791,-0.00609214,-0.01854897,-0.1114 4161,0.00019416,0.00042322,-0.00009753,-0.00003412,0.00003440,-0.00001 069,-0.00002700,-0.00006035,-0.00010890,0.00022554,0.00006563,0.000071 87,0.00108909,-0.00150531,0.00086729,-0.00241462,0.00379247,-0.0003351 5,-0.00006753,-0.00011532,-0.00028555,-0.00471174,0.01366943,-0.023494 13,0.02108251,-0.01488816,0.05285385,-0.00024195,-0.00070841,0.0000667 4,0.00006155,0.00002129,0.00000942,0.00005836,0.00005318,0.00015623,-0 .00026594,-0.00008406,-0.00005170,-0.00036615,0.00037574,-0.00070762,0 .00117360,-0.00580848,-0.02940261,-0.00458061,0.00036786,-0.00079251,- 0.05268152,-0.01015326,-0.01069259,0.00082272,0.00487744,0.00278862,0. 05512295,-0.00018842,0.00037754,0.00024516,-0.00011194,0.00001535,-0.0 0006152,0.00005634,-0.00004514,0.00002747,0.00011314,-0.00001028,0.000 01812,0.00265167,-0.00039536,-0.00064586,0.00158024,0.00101031,0.00195 213,0.00097605,0.00031270,0.00050854,-0.01023447,-0.04006002,-0.070924 12,-0.00286347,-0.01889899,-0.01445660,0.00973198,0.04338619,-0.000087 65,-0.00043302,-0.00002749,0.00003728,-0.00000003,0.00001540,0.0000192 0,0.00002698,0.00011308,-0.00013897,-0.00002014,-0.00004700,-0.0008455 0,0.00057770,-0.00037611,0.00019673,-0.00202177,-0.00973746,-0.0016042 6,-0.00026417,0.00010794,-0.01494101,-0.05792047,-0.30919502,0.0005825 8,0.00221316,-0.00161127,0.01422769,0.06428117,0.33141534,0.00005275,- 0.00116085,0.00009056,0.00014475,0.00001172,0.00009295,-0.00001694,0.0 0005465,-0.00001407,-0.00031539,-0.00008854,-0.00027617,-0.00439494,0. 00414916,0.00002060,-0.02639773,-0.01604846,0.01326674,0.00132861,-0.0 0050067,0.00186180,-0.14836238,-0.04223286,0.05499258,0.00048416,0.001 13248,0.00072251,0.00280828,-0.00062345,-0.00133885,0.53872012,-0.0002 4070,0.00093722,0.00039273,-0.00029509,-0.00003126,-0.00016330,0.00008 109,-0.00009785,-0.00004739,0.00028077,0.00004655,0.00011279,0.0026385 9,-0.00273272,-0.00100406,-0.00065605,0.00175513,-0.00209938,0.0002171 7,0.00033908,-0.00023507,-0.05120226,-0.07213404,0.03626423,-0.0141567 3,-0.03073180,0.00608481,0.00678141,0.00598969,-0.00573382,-0.02154503 ,0.51409170,-0.00017513,-0.00081950,0.00018448,0.00007283,0.00003993,0 .00001771,-0.00001674,0.00004044,-0.00004260,-0.00023241,-0.00006293,- 0.00023449,-0.00278385,0.00022114,-0.00105229,-0.00696773,-0.00565213, 0.00952488,-0.00133597,-0.00021974,0.00113652,0.05540881,0.02862163,-0 .12917860,0.00235311,0.00582323,-0.00117228,0.02165812,0.01664238,-0.0 1284651,0.04263037,0.02364378,0.54560994,-0.00009128,0.00025739,0.0000 8711,-0.00009964,-0.00002209,-0.00004568,0.00002376,-0.00003619,-0.000 02217,0.00007791,0.00002387,0.00003048,0.00114808,-0.00071524,-0.00044 547,0.00089605,-0.00024699,0.00074072,-0.00005469,0.00021191,-0.000546 48,0.00005204,-0.02286386,0.00397874,-0.00175240,-0.00452393,0.0007744 4,0.00041527,0.00079523,-0.00031555,-0.05058168,0.03727410,-0.00469548 ,0.05382911,-0.00005794,0.00005380,0.00004678,-0.00004588,-0.00000644, -0.00001374,0.00001857,-0.00002308,-0.00001394,0.00001544,0.00000589,- 0.00000754,0.00040669,-0.00054182,-0.00047073,0.00097247,0.00055581,0. 00079736,-0.00041724,-0.00005709,-0.00039539,-0.00294588,-0.01421118,0 .00447763,-0.00106317,0.00102762,0.00100636,-0.00030326,0.00033523,0.0 0017959,0.04304250,-0.29108045,0.02018063,-0.04167821,0.31947821,0.000 03044,-0.00010937,-0.00007961,0.00005437,0.00000452,0.00003365,-0.0000 0977,0.00000538,0.00000667,-0.00003288,0.00000464,-0.00001174,-0.00050 153,0.00025441,0.00011973,-0.00038123,0.00031288,0.00020873,-0.0000265 6,-0.00017395,0.00000498,0.00025045,0.01854985,-0.00398104,0.00165157, 0.00234756,-0.00029676,-0.00009556,-0.00095088,0.00029435,-0.00582759, 0.02420536,-0.04548177,0.00208516,-0.02708536,0.04790282,-0.00002103,- 0.00035004,0.00007854,0.00003579,0.00002146,0.00001775,0.00000817,0.00 002302,-0.00000145,-0.00009887,-0.00004317,-0.00008775,-0.00073074,0.0 0108036,-0.00014623,-0.00175077,-0.00228781,0.00306878,0.00031153,-0.0 0003310,0.00037608,-0.01978944,0.00264553,-0.01048500,0.00009781,0.000 96703,-0.00010161,0.00076916,0.00027685,0.00036568,-0.26479174,0.03403 017,-0.10149720,-0.00372586,0.00052003,-0.00170148,0.28854268,-0.00000 543,-0.00017369,-0.00002947,0.00002936,0.00000384,0.00002116,-0.000000 58,0.00000672,0.00000666,-0.00005286,-0.00001361,-0.00003152,-0.000484 82,0.00008302,-0.00021938,-0.00119123,0.00025072,0.00224252,0.00002464 ,-0.00005679,0.00002616,-0.01446846,-0.00043097,-0.00674957,-0.0001342 6,0.00158843,-0.00017751,0.00075200,0.00016334,0.00000611,0.03587618,- 0.05129782,0.01551730,0.02898008,-0.00366519,0.01375697,-0.03532056,0. 05291663,0.00004958,0.00029401,-0.00011329,-0.00001363,-0.00000442,-0. 00000714,0.00000595,0.00000185,0.00003308,0.00006527,0.00002118,0.0000 8769,0.00079532,-0.00079793,0.00045195,0.00279648,0.00276696,-0.002449 60,0.00011000,-0.00010187,0.00037480,0.01852367,-0.00330624,0.00919854 ,-0.00013713,-0.00022307,0.00019293,-0.00056177,-0.00065753,0.00069950 ,-0.10322959,0.01551639,-0.09791594,-0.00167576,-0.00019712,-0.0018112 4,0.10965040,-0.01925414,0.10134784,-0.00000069,0.00004570,0.00007026, -0.00000809,-0.00000045,-0.00001483,-0.00002219,-0.00001266,-0.0000577 6,0.00003629,0.00001227,-0.00000923,0.00013560,0.00029790,-0.00000516, 0.00071067,-0.00004775,0.00174832,-0.00045558,0.00028094,-0.00070636,0 .00032883,0.01016362,0.02283516,0.00015352,-0.00011988,0.00001763,-0.0 0291248,-0.00244426,0.00230233,-0.04970050,-0.00010037,-0.00138595,-0. 00077361,0.00240390,0.00486125,0.00170995,-0.01297629,-0.02607119,0.05 029371,0.00006258,-0.00006758,-0.00006839,0.00003831,0.00000294,0.0000 1107,-0.00001389,0.00002773,0.00001174,-0.00002200,-0.00000769,0.00001 373,-0.00030667,0.00039537,0.00036261,0.00058637,0.00001222,-0.0003066 7,0.00040587,0.00002754,-0.00009916,-0.00036141,0.00451181,0.01601612, 0.00011263,0.00122847,0.00077644,-0.00262225,-0.00067928,0.00183887,0. 00039399,-0.08949343,-0.10148111,-0.00054805,-0.01244276,-0.02953200,- 0.00043249,0.00134225,0.00583903,0.00219770,0.09545572,-0.00001672,0.0 0011707,-0.00002014,-0.00002680,-0.00000593,-0.00000794,0.00002282,-0. 00000567,0.00003532,0.00001997,0.00000559,0.00002413,0.00014346,-0.000 49007,-0.00004403,-0.00084392,0.00085372,0.00029114,0.00057311,-0.0002 4707,0.00048396,0.00103290,-0.00490045,-0.01905568,-0.00009159,-0.0012 4303,-0.00033609,0.00317515,0.00124151,-0.00045627,-0.00138488,-0.1000 3780,-0.26785984,-0.00023669,0.00159944,0.00344807,0.00075308,-0.00491 825,-0.01066385,-0.00276969,0.10715319,0.29328269,0.00920634,0.0053936 4,-0.02502076,0.00058195,-0.00012181,0.00012736,-0.00389989,-0.0000203 9,-0.00491721,0.00058475,0.00044574,0.00005284,-0.08571324,-0.00918186 ,0.01853834,-0.00468700,-0.00926641,0.01427549,-0.00101635,-0.00183535 ,0.00002991,0.00040703,0.00151809,0.00071923,-0.00076833,-0.00218145,0 .00019667,-0.00017895,-0.00043887,-0.00001167,0.00016306,-0.00044669,- 0.00007317,-0.00009746,0.00002056,0.00009066,-0.00003084,0.00006498,-0 .00001232,0.00002582,0.00005106,-0.00007907,0.57874229,0.00027198,0.00 115350,-0.00014380,0.00007012,-0.00017564,0.00045937,-0.00015735,0.000 16656,-0.00073899,-0.00023532,0.00031401,-0.00105102,-0.01181784,-0.08 520925,0.03667935,-0.01163705,-0.01146613,0.02858111,-0.00257513,-0.00 470917,-0.00001650,0.00203140,-0.00171050,0.00043997,0.00007436,0.0007 6778,0.00026420,-0.00018061,0.00016333,0.00002845,-0.00037804,0.000564 84,0.00002432,0.00019396,0.00019826,-0.00004315,-0.00014727,0.00003932 ,-0.00001132,0.00000551,-0.00014949,0.00004538,-0.01130986,0.58491011, 0.00220260,0.00554013,-0.02769075,0.00107792,-0.00011733,0.00059612,-0 .00208748,-0.00029900,-0.00189453,0.00127405,0.00024879,0.00085597,0.0 2084293,0.02810332,-0.17267318,0.00078520,0.00627356,-0.00227498,-0.00 047764,-0.00150059,0.00089377,0.00068040,-0.00002759,0.00123110,0.0001 8732,-0.00096273,0.00044413,-0.00000226,-0.00034401,-0.00026472,-0.000 38075,-0.00012366,-0.00037210,-0.00001982,0.00004703,0.00005049,-0.000 12198,-0.00001249,0.00007408,0.00004820,0.00001079,-0.00001328,0.03857 879,0.02607155,0.49779827,-0.00045042,-0.00006777,0.00128717,0.0001003 2,-0.00020558,0.00016312,0.00038529,-0.00003662,0.00049339,-0.00000250 ,0.00013289,0.00019988,0.00995213,0.00106033,0.00693007,0.00075302,-0. 00019475,-0.00085270,0.00002935,0.00018293,-0.00000394,-0.00028043,-0. 00046316,0.00005796,-0.00036258,-0.00011279,0.00035276,-0.00014240,-0. 00037240,0.00017692,-0.00002791,0.00013064,0.00005928,0.00003729,0.000 03292,-0.00004128,0.00000896,-0.00000951,-0.00000143,-0.00001696,-0.00 001636,0.00002003,-0.20474049,-0.01700994,-0.13645173,0.22147589,-0.00 080630,-0.00006128,0.00150102,-0.00035471,0.00011402,-0.00015362,0.000 34813,0.00058748,0.00045610,0.00029915,0.00028850,0.00029528,0.0076515 9,-0.00130385,0.00482185,0.00042880,0.00018059,0.00033305,0.00004987,0 .00014021,-0.00011615,-0.00029377,0.00076807,0.00038765,-0.00006285,-0 .00060096,-0.00010776,-0.00042842,-0.00048266,0.00003392,0.00000131,-0 .00031099,-0.00009978,-0.00005788,-0.00000753,0.00003680,0.00002166,0. 00002464,0.00000869,0.00003335,0.00004916,-0.00005942,-0.01697750,-0.0 4913197,-0.01208519,0.01853881,0.04858921,0.00363729,0.00139751,-0.005 05557,0.00010102,0.00004258,0.00021740,-0.00140421,-0.00000476,-0.0013 2866,0.00020037,-0.00000591,0.00020319,-0.02588717,-0.00294474,-0.0185 4840,-0.00032084,-0.00061736,0.00031090,-0.00003221,-0.00028248,0.0000 7152,0.00013073,0.00008601,-0.00006045,0.00075974,0.00073775,-0.000611 85,0.00022529,0.00039118,0.00021729,0.00021248,-0.00004533,0.00016992, -0.00005777,-0.00006239,0.00003532,0.00001691,0.00001480,-0.00002288,- 0.00007129,-0.00002627,0.00004359,-0.13316882,-0.01205641,-0.16284670, 0.14655285,0.01158497,0.17706998,0.00015364,0.00015287,-0.00096411,0.0 0047235,-0.00001418,-0.00022791,-0.00000126,-0.00026251,-0.00002835,0. 00006265,-0.00012796,0.00005484,-0.00748376,0.00564036,0.00028264,-0.0 0092659,0.00079037,0.00082514,0.00004940,-0.00017374,-0.00007021,-0.00 015588,0.00062052,0.00008212,0.00021633,-0.00042430,-0.00025560,-0.000 02617,0.00004740,0.00002330,0.00012206,-0.00023980,0.00002549,-0.00009 001,-0.00005207,0.00006049,0.00001455,0.00002036,-0.00000508,-0.000008 28,0.00002144,-0.00001417,-0.19333779,0.12378014,0.05793258,-0.0163739 6,0.01456269,0.00807711,0.20697754,-0.00004181,0.00020725,0.00007679,- 0.00009413,0.00036777,-0.00002099,-0.00018109,0.00007417,0.00000731,0. 00015986,-0.00006016,-0.00006665,-0.00581675,0.00386460,0.00104876,-0. 00013029,0.00023949,-0.00030888,0.00012033,0.00008035,-0.00003723,-0.0 0009308,-0.00009244,0.00002838,0.00006159,0.00007722,-0.00005248,-0.00 001861,0.00003202,-0.00000886,0.00000507,0.00000617,0.00000408,-0.0000 0379,-0.00000720,-0.00000117,0.00001323,-0.00000329,0.00000011,0.00000 212,-0.00000181,-0.00000155,0.12597288,-0.15278605,-0.04850983,-0.0034 4738,0.00169072,0.00157680,-0.13667395,0.16345179,0.00017481,-0.000744 88,0.00105602,-0.00045401,0.00029934,-0.00079524,-0.00008016,0.0001999 9,0.00042824,-0.00003170,-0.00002182,-0.00010285,0.02077669,-0.0209200 1,-0.00547552,0.00053619,-0.00031417,-0.00001666,-0.00001223,0.0000132 4,-0.00003731,0.00004903,-0.00069394,0.00013229,0.00013811,0.00090293, -0.00003686,-0.00001103,0.00014764,-0.00000948,-0.00011455,0.00017849, -0.00000771,0.00007049,0.00003291,-0.00003907,-0.00001795,-0.00001182, 0.00001010,-0.00000823,-0.00003344,0.00000688,0.05601778,-0.04631853,- 0.06944001,-0.01476424,0.01422549,0.00706203,-0.06280586,0.05131939,0. 07567124,-0.00002872,0.00057465,-0.00061469,0.00003945,0.00014808,-0.0 0003910,-0.00010874,0.00006093,0.00002627,0.00037501,0.00011078,-0.000 28726,-0.00609072,-0.01030493,0.00180225,-0.00010373,0.00049966,0.0025 7791,-0.00027906,-0.00071626,0.00007638,0.00045379,-0.00072601,-0.0000 8430,0.00030374,0.00069554,-0.00012956,0.00003271,0.00024412,0.0000720 7,-0.00001738,0.00022861,0.00005361,0.00004111,0.00002071,-0.00001041, -0.00001915,-0.00000920,-0.00001241,-0.00001620,-0.00005151,0.00003888 ,-0.07857135,-0.08705629,-0.00081686,-0.00773719,-0.02328756,0.0013733 1,0.01003771,0.02262823,-0.00123386,0.08051335,0.00002353,0.00008216,- 0.00061086,-0.00010758,-0.00003574,0.00001024,0.00014352,0.00035795,-0 .00001784,0.00038376,0.00038748,0.00045085,-0.00252315,-0.00882686,-0. 00076557,0.00064446,0.00047743,0.00089054,-0.00022455,-0.00033784,0.00 010971,0.00028114,-0.00021205,0.00003605,0.00007263,0.00014204,0.00001 872,0.00002045,0.00001027,-0.00001412,-0.00011359,0.00008403,-0.000058 18,0.00003606,0.00000984,-0.00000237,-0.00004697,-0.00001113,0.0000123 8,0.00000228,-0.00001512,0.00000676,-0.08760452,-0.28559659,0.00235732 ,0.00044945,-0.00073203,-0.00003243,-0.00762888,-0.01597063,0.00062908 ,0.09661514,0.30823408,0.00061616,0.00075981,0.00120654,-0.00005000,-0 .00002409,-0.00005392,-0.00001917,-0.00038683,0.00027041,-0.00046484,- 0.00034013,-0.00064230,0.01188425,0.03154501,-0.00259775,0.00180074,0. 00016663,-0.00606953,0.00083241,0.00158196,0.00001014,-0.00066389,0.00 020659,-0.00045865,-0.00006758,-0.00007158,-0.00014941,0.00017334,0.00 013200,0.00014632,0.00024282,-0.00002395,0.00015197,-0.00004130,-0.000 04962,-0.00000449,0.00007101,-0.00000512,-0.00002463,-0.00004105,0.000 00828,0.00002727,-0.00080319,-0.00013865,-0.04653659,-0.00566587,-0.02 027477,0.00045383,-0.00447830,-0.00825166,-0.00085224,-0.00125297,-0.0 0315130,0.05149814,-0.03700906,0.02631588,0.00189565,-0.00379768,-0.00 069388,-0.00294491,0.00096864,0.00005904,0.00114083,0.00189099,0.00088 712,0.00161021,-0.08062243,0.04858925,0.03516916,-0.00870985,0.0029793 4,-0.00038997,0.00134697,-0.00013312,-0.00106157,-0.00853720,0.0341896 7,-0.00567110,-0.02681125,-0.05680013,-0.02092143,0.00057993,-0.005551 77,0.00123354,0.00304278,-0.00769632,0.00014174,-0.00219665,-0.0007602 2,0.00167761,0.00021370,0.00047843,-0.00011227,-0.00035492,0.00050715, 0.00029789,-0.01955408,0.01755468,0.01395092,-0.00000168,-0.00033201,- 0.00045923,-0.00118866,-0.00125100,0.00488449,0.00150910,0.00045756,-0 .00209596,0.31361322,0.00917674,-0.00259564,0.00308484,-0.00078423,0.0 0013271,-0.00037502,-0.00035194,0.00030236,-0.00041342,-0.00117366,0.0 0072018,-0.00010438,0.02846836,-0.11289942,-0.05741609,0.02333197,-0.0 3504289,-0.01904185,0.00004558,0.00208888,0.00078419,0.00696425,-0.008 75448,-0.00401053,-0.01721939,0.01174254,-0.01689194,-0.00017066,-0.00 107609,0.00021114,-0.00143191,0.00402096,0.00000599,0.00094018,0.00040 447,-0.00055116,-0.00025556,-0.00026630,-0.00002552,0.00024639,-0.0000 9543,0.00019361,0.00559723,-0.00004835,-0.00441180,0.00020289,0.000132 92,0.00038095,-0.00014225,0.00108366,0.00024116,-0.00025755,0.00164390 ,-0.00057266,-0.09691003,0.21176573,-0.02027349,0.01771669,0.00747534, -0.00474329,-0.00009901,-0.00350346,-0.00012311,0.00076656,0.00093310, 0.00061991,0.00047517,0.00088431,0.01804875,-0.03159489,-0.12024324,-0 .00871314,-0.01463124,-0.00458146,-0.00013158,-0.00029979,0.00080863,- 0.00229548,0.02214964,0.00045749,-0.01741360,-0.04124265,-0.01123327,0 .00077866,-0.00300931,0.00087507,0.00155575,-0.00613291,0.00055548,-0. 00170459,-0.00031667,0.00110515,0.00002672,0.00038858,0.00013594,-0.00 065943,-0.00002708,0.00035665,0.02998765,-0.03088829,-0.01643182,-0.00 141853,-0.00081419,0.00062902,0.00062598,0.00231105,-0.00838296,-0.000 32165,-0.00035272,0.00275870,0.09413592,0.07833293,0.29099645,-0.00524 257,0.00781173,0.00503007,-0.00128379,-0.00063114,-0.00236711,0.000238 64,0.00022152,-0.00009552,-0.00025700,-0.00022726,0.00014695,-0.052146 54,0.00523416,-0.02503613,0.01471925,0.00862728,0.00263258,-0.00161968 ,0.00037621,0.00018376,0.01479421,-0.07441268,0.00192186,-0.01357171,0 .07724607,0.00094773,-0.00196329,0.00649273,-0.00153500,-0.00216971,0. 01256692,-0.00145521,0.00278815,0.00057447,-0.00211660,-0.00019851,-0. 00057793,-0.00009722,0.00070694,-0.00005488,-0.00033073,0.00374981,-0. 00142986,0.00167737,-0.00245694,0.00060491,0.00003618,0.00047574,-0.00 008753,-0.00275517,-0.00087714,-0.00045357,0.00064023,-0.13893664,0.04 773408,-0.09095389,0.18845189,0.00267422,-0.00402302,-0.00309711,0.001 35880,0.00105827,0.00089541,-0.00031373,-0.00007322,-0.00007785,-0.000 00567,0.00050307,-0.00008917,0.01613282,-0.00900425,0.02351606,0.00864 200,0.01141293,0.00343738,-0.00084558,-0.00017037,0.00010713,0.0137368 5,-0.14163119,0.00431524,0.00940288,0.04483714,0.02172282,-0.00191106, 0.00881217,-0.00202888,0.00041665,0.00970843,-0.00254597,0.00104569,-0 .00067900,-0.00031996,-0.00069749,-0.00064342,0.00006658,-0.00000629,- 0.00015277,0.00069418,0.00039834,0.00114195,-0.00036325,0.00119789,0.0 0010078,-0.00043712,0.00031292,0.00003666,0.00005562,0.00018192,0.0000 4502,-0.00009087,0.03673692,-0.06043066,0.00746405,-0.08557994,0.14157 352,0.00102860,-0.00024330,0.00191087,0.00022271,-0.00048970,0.0002417 9,0.00041071,-0.00013772,0.00077445,-0.00045639,-0.00021908,-0.0002913 9,-0.01237165,0.00224147,0.01028376,0.01092967,0.00642403,0.00140885,- 0.00108904,-0.00025905,0.00018381,0.00716610,-0.04291115,0.00407240,-0 .00197498,0.05475075,-0.01498931,-0.00116413,0.00437608,-0.00019292,-0 .00261520,0.00902507,-0.00049147,0.00217237,0.00030503,-0.00139409,-0. 00015705,-0.00053047,-0.00009331,0.00038780,-0.00053207,0.00009043,0.0 0457690,-0.00248546,-0.00112594,0.00244299,0.00032600,0.00163986,0.001 66585,-0.00004901,0.00067333,-0.00070096,0.00002857,0.00009438,-0.1231 7296,0.02454408,-0.14539730,0.11658424,-0.05111735,0.14442935,0.000218 06,0.00036931,-0.00022205,-0.00041734,0.00040677,-0.00005828,-0.000147 83,-0.00018980,0.00009664,-0.00019185,0.00014051,0.00039717,0.00756351 ,-0.00174308,-0.00596161,-0.06666096,0.04440446,0.03474439,-0.00509572 ,0.00682223,0.00478419,-0.03470416,0.02204872,0.01205682,-0.00016266,0 .00395245,-0.00004398,0.00059769,0.00048287,0.00070036,0.00004893,0.00 080034,-0.00073614,0.00020541,-0.00020403,-0.00006437,-0.00018996,-0.0 0053774,-0.00039817,0.00029266,0.00008695,-0.00038637,-0.00062493,-0.0 0034771,0.00084313,-0.00018989,0.00011499,-0.00007280,0.00060848,-0.00 117711,0.00000777,0.00036710,-0.00035090,-0.00049132,0.00144040,-0.003 12124,0.00081103,-0.00230102,-0.00186667,-0.00135515,0.30387801,0.0002 3026,0.00010147,0.00037931,-0.00065617,0.00002596,-0.00016894,-0.00002 003,-0.00001151,-0.00016354,-0.00052596,-0.00000671,-0.00009508,0.0211 4681,-0.02434211,-0.02283294,0.01364830,-0.12708039,-0.08053196,0.0048 2816,0.00051507,-0.00567851,0.01467599,-0.01065410,0.00114030,0.000045 03,0.00618241,0.00045670,-0.00041739,0.00078084,-0.00077650,-0.0013827 1,0.00115136,-0.00040956,0.00080803,0.00048569,-0.00055758,-0.00021097 ,-0.00002365,0.00031025,-0.00007432,0.00001017,0.00008803,-0.00065798, 0.00153359,-0.00014783,-0.00000760,-0.00001602,0.00044324,0.00019636,- 0.00201375,0.00065227,0.00051990,0.00010488,-0.00095531,0.00215266,-0. 01457725,-0.00030852,-0.00498517,-0.00236455,-0.00367469,-0.12828304,0 .24698162,0.00051481,0.00015596,-0.00017946,-0.00065445,-0.00006063,-0 .00034035,0.00008085,0.00018360,0.00051271,-0.00033398,-0.00010307,0.0 0022862,0.00568245,-0.00841571,-0.00207649,-0.00246743,-0.05395134,-0. 14302714,0.02121302,-0.03458171,-0.02599532,-0.00246190,0.00337199,0.0 0858064,-0.00007932,0.00645858,0.00009031,-0.00079178,0.00135964,0.000 24618,-0.00052519,-0.00037115,-0.00099026,-0.00021058,-0.00004489,-0.0 0007140,-0.00012289,-0.00010308,0.00046393,-0.00025812,0.00019884,0.00 026285,0.00123666,0.00129046,-0.00018191,0.00030800,-0.00015424,0.0001 4461,-0.00099384,0.00086047,0.00038523,-0.00061140,0.00043263,0.000714 66,0.00015955,-0.00430555,0.00172397,-0.00322355,-0.00238211,-0.001843 89,0.07301941,0.07845650,0.25159630,-0.00010380,0.00057742,-0.00019444 ,0.00058920,-0.00072407,-0.00046501,-0.00004699,0.00001694,-0.00008650 ,0.00039709,0.00000430,0.00015915,0.00079841,-0.00278640,0.00079996,-0 .03300379,0.00794719,-0.00952389,0.00227046,-0.00279023,-0.00125279,-0 .00205914,0.00657356,0.00434827,-0.00160631,0.00252625,0.00030613,0.00 077453,-0.00058567,0.00077991,-0.00012562,0.00125827,-0.00093239,0.000 12136,-0.00034466,-0.00001924,-0.00033638,-0.00034673,0.00026319,-0.00 008809,-0.00000286,0.00007366,-0.00002781,0.00034897,0.00020297,-0.000 02604,0.00001996,0.00010396,0.00034497,-0.00003517,-0.00015417,0.00010 888,-0.00002463,-0.00015387,0.00307159,-0.00091071,0.00224150,-0.00295 303,-0.00105930,-0.00260474,-0.19211078,0.03081426,-0.07204303,0.28762 908,-0.00282344,-0.00328402,-0.00086562,0.00139894,-0.00400387,-0.0014 7522,0.00007468,0.00014327,0.00002439,0.00081274,-0.00083115,-0.000370 00,-0.00059450,-0.00022870,-0.00019420,0.03029139,-0.00225889,0.023251 20,-0.00195697,0.00180747,-0.00039136,0.00253014,-0.00270501,-0.003489 10,0.00027463,-0.00124629,-0.00009518,-0.00016122,0.00026335,-0.000198 68,0.00040993,-0.00088826,0.00066024,0.00010722,0.00019150,-0.00018112 ,0.00030025,0.00019451,-0.00024643,0.00006591,0.00006769,-0.00008953,0 .00055431,-0.00018051,0.00018465,0.00000127,0.00002488,-0.00015391,-0. 00039803,-0.00022413,0.00021113,-0.00015027,0.00010230,-0.00002880,-0. 00100187,0.00136539,-0.00010073,0.00118190,0.00000421,0.00079855,0.059 36846,-0.07583100,0.01227367,0.04839826,0.54715172,-0.00101196,-0.0007 1995,0.00027818,0.00047090,-0.00153766,-0.00082535,-0.00024051,0.00037 693,0.00022651,0.00038838,-0.00026436,0.00012359,-0.00090384,0.0004816 6,0.00047733,0.01423536,-0.00063148,0.00935447,0.00050544,0.00058064,0 .00425369,0.00200589,-0.00154927,0.00112238,-0.00003265,-0.00044685,0. 00025845,0.00107828,-0.00033138,0.00069093,0.00004814,0.00055360,0.000 23592,0.00003507,-0.00007567,-0.00011584,0.00001807,0.00001518,0.00006 222,-0.00023226,-0.00006496,0.00012535,-0.00026309,-0.00008724,-0.0001 4512,0.00016845,-0.00015774,0.00019417,0.00013322,0.00011995,-0.000246 27,0.00007200,0.00002666,0.00008624,0.00051131,0.00050026,0.00019866,0 .00010745,0.00028707,0.00000399,-0.10921857,0.01577433,-0.08083022,0.0 6118378,-0.16005161,0.10854131,-0.00024922,-0.00010819,-0.00006645,0.0 0033797,0.00015084,0.00028341,0.00007809,-0.00004485,-0.00004717,0.000 08649,-0.00012194,-0.00005663,-0.00059000,0.00034637,0.00030909,-0.002 26965,0.00115300,-0.00639175,0.00021879,-0.00022200,0.00101499,-0.0006 7519,0.00049335,0.00085224,0.,0.00006540,0.00000940,0.00014270,-0.0000 3392,0.00010089,-0.00001358,0.00029095,-0.00011599,-0.00017225,-0.0001 5567,0.00006649,-0.00002901,-0.00011043,0.00006813,-0.00003640,-0.0000 3166,0.00002970,-0.00021257,-0.00004884,0.00007416,0.00006710,-0.00007 424,0.00004709,0.00005690,0.00008839,-0.00021219,0.00006742,-0.0000516 3,0.00002836,0.00004278,0.00002147,-0.00008010,0.00005294,0.00004783,0 .00007431,-0.01242314,0.04815559,-0.01743729,-0.06361778,-0.13868374,0 .03094114,0.07913759,-0.00055094,0.00012652,-0.00003442,0.00032668,-0. 00035048,0.00002980,0.00008710,-0.00013567,-0.00011729,0.00016748,-0.0 0001629,-0.00010035,-0.00046408,-0.00018761,0.00020420,0.00133430,-0.0 0267949,-0.00001379,0.00039096,-0.00035549,0.00009621,-0.00009969,0.00 022848,-0.00001246,-0.00003976,0.00022719,0.00003540,-0.00001365,-0.00 000453,0.00002337,0.00001246,0.00010346,-0.00007616,0.00002252,-0.0000 2459,0.00002969,-0.00007415,-0.00002756,-0.00001182,0.00002468,-0.0000 2571,0.00000032,0.00002586,0.00021040,0.00006817,0.00001385,-0.0000438 8,0.00001331,-0.00000773,-0.00005242,-0.00005004,0.00003131,0.00005662 ,-0.00003496,0.00022263,0.00038280,0.00021334,-0.00023203,-0.00006170, -0.00017060,-0.00117674,-0.00095204,-0.00056889,-0.08887497,-0.4596344 7,0.14720191,0.08887391,0.46321648,-0.00034810,-0.00045275,0.00007539, 0.00028652,-0.00010761,0.00014045,0.00008943,-0.00007981,-0.00016165,0 .00008963,-0.00012945,-0.00015204,-0.00003289,0.00037132,-0.00041361,0 .00020711,-0.00161987,0.00050979,0.00049685,-0.00010881,-0.00041004,0. 00015798,-0.00026045,-0.00020288,0.00000075,-0.00003947,-0.00000978,-0 .00006398,0.00005820,-0.00005715,-0.00003045,0.00004057,0.00005905,0.0 0004276,0.00006030,0.00007710,-0.00000244,0.00004737,-0.00003070,0.000 01962,-0.00006958,-0.00002121,-0.00007898,0.00009521,-0.00005230,-0.00 001314,0.00001207,0.00001187,0.00005466,-0.00004477,0.00001681,0.00002 274,-0.00000411,-0.00002909,0.00002058,-0.00015922,-0.00012044,0.00005 768,-0.00001188,0.00001235,-0.00845210,0.01860002,-0.00941357,0.016967 59,0.13052766,-0.04407058,-0.00949184,-0.14672494,0.05424223\\0.000000 19,-0.00000194,0.00000054,0.00000037,-0.00000190,-0.00000058,0.0000004 3,-0.00000210,0.00000044,0.00000120,-0.00000218,0.00000130,-0.00000014 ,0.00000042,0.00000104,0.00000123,-0.00000126,-0.00000366,-0.00000054, -0.00000086,-0.00000004,-0.00000036,0.00000062,-0.00000047,0.00000068, 0.00000236,0.00000167,-0.00000024,0.00000150,-0.00000032,-0.00000064,0 .00000161,-0.00000074,-0.00000082,0.00000096,-0.00000163,-0.00000047,0 .00000182,-0.00000037,-0.00000020,0.00000015,-0.00000024,0.00000025,0. 00000047,0.00000081,0.00000060,0.00000159,0.00000086,0.00000001,0.0000 0044,0.00000017,0.00000107,0.00000015,0.00000162,0.00000200,-0.0000009 5,0.00000147,-0.00000056,-0.00000049,0.00000126,-0.00000831,0.00000399 ,-0.00000300,0.00000509,-0.00000234,0.00000160,-0.00000087,-0.00000207 ,-0.00000176\\\@ LOVE IS BLIND, THAT'S WHY ALL THE WORLD LOVES A LOUVER. Job cpu time: 4 days 18 hours 56 minutes 30.8 seconds. File lengths (MBytes): RWF= 1470 Int= 0 D2E= 0 Chk= 59 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 25 11:46:30 2017.