Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8182055/Gau-28698.inp" -scrdir="/scratch/8182055/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 28703. 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-ts08.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 -0.48522 -2.07457 -0.47114 1 -0.39195 -2.25818 -1.54775 1 0.43829 -2.37916 0.02218 1 -1.29282 -2.70501 -0.0847 6 -0.82444 -0.60398 -0.21413 6 0.26683 0.38765 -0.76595 1 0.40704 0.1651 -1.83481 6 1.5866 0.32021 -0.0214 1 1.09585 -0.20281 1.17151 1 1.91482 1.30373 0.31674 6 2.69052 -0.56788 -0.54443 1 3.10491 -0.14554 -1.47445 1 3.5154 -0.63374 0.17356 1 2.35479 -1.58451 -0.77132 6 -2.2171 -0.27026 -0.75264 1 -2.51192 0.75546 -0.5207 1 -2.22937 -0.38281 -1.84225 1 -2.95177 -0.95938 -0.32469 8 -0.91601 -0.32297 1.21056 8 0.28917 -0.7179 1.8593 8 -0.25271 1.72858 -0.80385 8 -0.21076 2.32702 0.52233 1 -0.83396 1.7619 1.02798 Add virtual bond connecting atoms O20 and H9 Dist= 2.23D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0961 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0904 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.095 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5309 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5744 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.53 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.455 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.1007 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.5168 calculate D2E/DX2 analytically ! ! R10 R(6,21) 1.4386 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(8,11) 1.5103 calculate D2E/DX2 analytically ! ! R13 R(9,20) 1.1786 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.1023 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0956 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0944 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0922 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0955 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0944 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.4245 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.4555 calculate D2E/DX2 analytically ! ! R22 R(22,23) 0.9815 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.9961 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.2369 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.1605 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 107.7074 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 112.3357 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.292 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 113.1161 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 110.617 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 111.3363 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 111.7266 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 105.3772 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 104.1951 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.5352 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 113.7685 calculate D2E/DX2 analytically ! ! A15 A(5,6,21) 110.2432 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 110.9057 calculate D2E/DX2 analytically ! ! A17 A(7,6,21) 102.0569 calculate D2E/DX2 analytically ! ! A18 A(8,6,21) 111.6302 calculate D2E/DX2 analytically ! ! A19 A(6,8,10) 111.9601 calculate D2E/DX2 analytically ! ! A20 A(6,8,11) 119.4815 calculate D2E/DX2 analytically ! ! A21 A(10,8,11) 114.6893 calculate D2E/DX2 analytically ! ! A22 A(8,11,12) 109.9792 calculate D2E/DX2 analytically ! ! A23 A(8,11,13) 111.0224 calculate D2E/DX2 analytically ! ! A24 A(8,11,14) 113.1918 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 107.033 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 107.2369 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 108.1194 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 112.0744 calculate D2E/DX2 analytically ! ! A29 A(5,15,17) 109.7471 calculate D2E/DX2 analytically ! ! A30 A(5,15,18) 109.6371 calculate D2E/DX2 analytically ! ! A31 A(16,15,17) 107.7399 calculate D2E/DX2 analytically ! ! A32 A(16,15,18) 109.0938 calculate D2E/DX2 analytically ! ! A33 A(17,15,18) 108.4649 calculate D2E/DX2 analytically ! ! A34 A(5,19,20) 109.8238 calculate D2E/DX2 analytically ! ! A35 A(9,20,19) 101.0769 calculate D2E/DX2 analytically ! ! A36 A(6,21,22) 110.4155 calculate D2E/DX2 analytically ! ! A37 A(21,22,23) 102.3779 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -59.8957 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 66.306 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,19) -178.3382 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 61.821 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,15) -171.9774 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,19) -56.6216 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) -178.6935 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,15) -52.4918 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,19) 62.864 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) 54.9422 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,8) -68.2916 calculate D2E/DX2 analytically ! ! D12 D(1,5,6,21) 165.4302 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -70.6659 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 166.1003 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,21) 39.822 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 176.7916 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 53.5578 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,21) -72.7204 calculate D2E/DX2 analytically ! ! D19 D(1,5,15,16) 176.0457 calculate D2E/DX2 analytically ! ! D20 D(1,5,15,17) -64.2897 calculate D2E/DX2 analytically ! ! D21 D(1,5,15,18) 54.7477 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) -56.9802 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) 62.6843 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -178.2782 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 56.3005 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 175.965 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -64.9975 calculate D2E/DX2 analytically ! ! D28 D(1,5,19,20) 55.1516 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) -67.8429 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) 174.4095 calculate D2E/DX2 analytically ! ! D31 D(5,6,8,10) -127.5443 calculate D2E/DX2 analytically ! ! D32 D(5,6,8,11) 94.2689 calculate D2E/DX2 analytically ! ! D33 D(7,6,8,10) 111.0807 calculate D2E/DX2 analytically ! ! D34 D(7,6,8,11) -27.1061 calculate D2E/DX2 analytically ! ! D35 D(21,6,8,10) -1.9989 calculate D2E/DX2 analytically ! ! D36 D(21,6,8,11) -140.1857 calculate D2E/DX2 analytically ! ! D37 D(5,6,21,22) 79.4424 calculate D2E/DX2 analytically ! ! D38 D(7,6,21,22) -166.5322 calculate D2E/DX2 analytically ! ! D39 D(8,6,21,22) -48.0283 calculate D2E/DX2 analytically ! ! D40 D(6,8,11,12) 70.5628 calculate D2E/DX2 analytically ! ! D41 D(6,8,11,13) -171.1672 calculate D2E/DX2 analytically ! ! D42 D(6,8,11,14) -49.3563 calculate D2E/DX2 analytically ! ! D43 D(10,8,11,12) -66.5511 calculate D2E/DX2 analytically ! ! D44 D(10,8,11,13) 51.7188 calculate D2E/DX2 analytically ! ! D45 D(10,8,11,14) 173.5297 calculate D2E/DX2 analytically ! ! D46 D(5,19,20,9) 49.8545 calculate D2E/DX2 analytically ! ! D47 D(6,21,22,23) -64.3877 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 -0.485216 -2.074569 -0.471140 2 1 0 -0.391945 -2.258182 -1.547750 3 1 0 0.438285 -2.379156 0.022180 4 1 0 -1.292818 -2.705008 -0.084699 5 6 0 -0.824439 -0.603976 -0.214127 6 6 0 0.266830 0.387651 -0.765952 7 1 0 0.407037 0.165102 -1.834810 8 6 0 1.586601 0.320209 -0.021397 9 1 0 1.095851 -0.202811 1.171508 10 1 0 1.914821 1.303725 0.316739 11 6 0 2.690520 -0.567879 -0.544426 12 1 0 3.104908 -0.145541 -1.474452 13 1 0 3.515396 -0.633738 0.173560 14 1 0 2.354790 -1.584506 -0.771316 15 6 0 -2.217101 -0.270261 -0.752638 16 1 0 -2.511916 0.755456 -0.520700 17 1 0 -2.229367 -0.382808 -1.842245 18 1 0 -2.951765 -0.959378 -0.324694 19 8 0 -0.916008 -0.322967 1.210562 20 8 0 0.289167 -0.717897 1.859302 21 8 0 -0.252713 1.728584 -0.803846 22 8 0 -0.210758 2.327016 0.522329 23 1 0 -0.833962 1.761898 1.027979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096131 0.000000 3 H 1.090409 1.780055 0.000000 4 H 1.094994 1.775315 1.764744 0.000000 5 C 1.530938 2.168409 2.191250 2.156494 0.000000 6 C 2.591335 2.836481 2.881973 3.530035 1.574390 7 H 2.769808 2.567700 3.150022 3.766952 2.175920 8 C 3.198383 3.590612 2.933786 4.176960 2.589281 9 H 2.949838 3.719200 2.547514 3.680324 2.401756 10 H 4.218270 4.635156 3.978761 5.149761 3.380042 11 C 3.515791 3.655868 2.945221 4.543749 3.530628 12 H 4.197234 4.086148 3.786796 5.274683 4.151909 13 H 4.300759 4.568264 3.540906 5.241734 4.357219 14 H 2.897568 2.932787 2.221282 3.877114 3.373336 15 C 2.516782 2.813401 3.478341 2.688575 1.529989 16 H 3.481237 3.825065 4.338686 3.694741 2.188520 17 H 2.789990 2.641945 3.818095 3.059200 2.161829 18 H 2.710897 3.120166 3.691684 2.420109 2.159642 19 O 2.466133 3.409983 2.733912 2.737482 1.455022 20 O 2.805564 3.800578 2.481337 3.198504 2.356312 21 O 3.824751 4.057965 4.246566 4.610394 2.472949 22 O 4.520648 5.034093 4.776972 5.182722 3.083778 23 H 4.133698 4.794872 4.447311 4.626213 2.672130 6 7 8 9 10 6 C 0.000000 7 H 1.100747 0.000000 8 C 1.516808 2.168847 0.000000 9 H 2.188532 3.106086 1.391908 0.000000 10 H 2.174232 2.863396 1.090582 1.915983 0.000000 11 C 2.614648 2.723352 1.510264 2.370796 2.201412 12 H 2.973374 2.739501 2.152568 3.322754 2.593269 13 H 3.532577 3.785973 2.160619 2.652508 2.517162 14 H 2.872109 2.825932 2.186420 2.696029 3.117582 15 C 2.569618 2.871713 3.918101 3.831780 4.549041 16 H 2.813691 3.255102 4.151697 4.098515 4.538491 17 H 2.825423 2.692747 4.286179 4.491345 4.967887 18 H 3.516895 3.850514 4.725050 4.381120 5.405250 19 O 2.410538 3.356032 2.862595 2.015822 3.385061 20 O 2.848630 3.800006 2.509587 1.178606 3.018146 21 O 1.438563 1.985606 2.445163 3.074237 2.476776 22 O 2.376740 3.257552 2.748347 2.920391 2.368011 23 H 2.513660 3.505053 3.006457 2.757691 2.876038 11 12 13 14 15 11 C 0.000000 12 H 1.102286 0.000000 13 H 1.095565 1.767139 0.000000 14 H 1.094406 1.768530 1.773064 0.000000 15 C 4.921044 5.372183 5.818202 4.757076 0.000000 16 H 5.368158 5.768028 6.224174 5.405836 1.092157 17 H 5.091549 5.352201 6.093336 4.858545 1.095473 18 H 5.660118 6.218325 6.494495 5.361882 1.094417 19 O 4.018334 4.838238 4.561720 4.027088 2.355796 20 O 3.401016 4.401125 3.641066 3.455135 3.647463 21 O 3.742147 3.903290 4.553519 4.216242 2.803003 22 O 4.235068 4.592855 4.771994 4.853407 3.520909 23 H 4.508025 5.041347 5.038454 4.960244 3.035349 16 17 18 19 20 16 H 0.000000 17 H 1.766907 0.000000 18 H 1.781163 1.776866 0.000000 19 O 2.589824 3.323872 2.627991 0.000000 20 O 3.959955 4.489627 3.915583 1.424528 0.000000 21 O 2.476115 3.073013 3.839220 2.950705 3.656673 22 O 2.975406 4.124214 4.362448 2.827269 3.362873 23 H 2.495368 3.845140 3.704073 2.094452 2.846384 21 22 23 21 O 0.000000 22 O 1.455548 0.000000 23 H 1.922119 0.981541 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 -0.485216 -2.074569 -0.471140 2 1 0 -0.391945 -2.258182 -1.547750 3 1 0 0.438285 -2.379156 0.022180 4 1 0 -1.292818 -2.705008 -0.084699 5 6 0 -0.824439 -0.603976 -0.214127 6 6 0 0.266830 0.387651 -0.765952 7 1 0 0.407037 0.165102 -1.834810 8 6 0 1.586601 0.320209 -0.021397 9 1 0 1.095851 -0.202811 1.171508 10 1 0 1.914821 1.303725 0.316739 11 6 0 2.690520 -0.567879 -0.544426 12 1 0 3.104908 -0.145540 -1.474452 13 1 0 3.515396 -0.633737 0.173560 14 1 0 2.354790 -1.584506 -0.771316 15 6 0 -2.217101 -0.270261 -0.752638 16 1 0 -2.511916 0.755456 -0.520700 17 1 0 -2.229367 -0.382808 -1.842245 18 1 0 -2.951765 -0.959378 -0.324694 19 8 0 -0.916008 -0.322967 1.210562 20 8 0 0.289167 -0.717897 1.859302 21 8 0 -0.252713 1.728584 -0.803846 22 8 0 -0.210758 2.327016 0.522329 23 1 0 -0.833962 1.761898 1.027979 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3872743 1.3012905 1.0186880 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 627.2068799956 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 = 627.1900021053 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.78D-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) = -537.135764444 A.U. after 19 cycles NFock= 19 Conv=0.43D-08 -V/T= 2.0065 = 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 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 0.12148889D+03 **** Warning!!: The largest beta MO coefficient is 0.11784381D+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= 2.30D-01 1.32D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.08D-14 1.39D-09 XBig12= 1.32D-02 2.01D-02. 66 vectors produced by pass 2 Test12= 8.08D-14 1.39D-09 XBig12= 4.82D-04 4.18D-03. 66 vectors produced by pass 3 Test12= 8.08D-14 1.39D-09 XBig12= 8.46D-06 3.67D-04. 66 vectors produced by pass 4 Test12= 8.08D-14 1.39D-09 XBig12= 1.33D-07 4.13D-05. 66 vectors produced by pass 5 Test12= 8.08D-14 1.39D-09 XBig12= 1.65D-09 3.63D-06. 66 vectors produced by pass 6 Test12= 8.08D-14 1.39D-09 XBig12= 1.80D-11 2.49D-07. 55 vectors produced by pass 7 Test12= 8.08D-14 1.39D-09 XBig12= 2.27D-13 3.91D-08. 19 vectors produced by pass 8 Test12= 8.08D-14 1.39D-09 XBig12= 1.46D-14 5.63D-09. 16 vectors produced by pass 9 Test12= 8.08D-14 1.39D-09 XBig12= 1.27D-14 6.72D-09. 13 vectors produced by pass 10 Test12= 8.08D-14 1.39D-09 XBig12= 6.15D-15 4.13D-09. 13 vectors produced by pass 11 Test12= 8.08D-14 1.39D-09 XBig12= 1.75D-14 5.93D-09. 9 vectors produced by pass 12 Test12= 8.08D-14 1.39D-09 XBig12= 5.14D-15 3.98D-09. 9 vectors produced by pass 13 Test12= 8.08D-14 1.39D-09 XBig12= 7.61D-15 3.64D-09. 9 vectors produced by pass 14 Test12= 8.08D-14 1.39D-09 XBig12= 1.56D-14 6.64D-09. 5 vectors produced by pass 15 Test12= 8.08D-14 1.39D-09 XBig12= 2.11D-15 2.24D-09. 5 vectors produced by pass 16 Test12= 8.08D-14 1.39D-09 XBig12= 3.20D-14 6.96D-09. 5 vectors produced by pass 17 Test12= 8.08D-14 1.39D-09 XBig12= 6.37D-15 3.54D-09. 5 vectors produced by pass 18 Test12= 8.08D-14 1.39D-09 XBig12= 1.31D-14 5.36D-09. 5 vectors produced by pass 19 Test12= 8.08D-14 1.39D-09 XBig12= 1.01D-14 4.29D-09. 5 vectors produced by pass 20 Test12= 8.08D-14 1.39D-09 XBig12= 1.26D-14 4.62D-09. 5 vectors produced by pass 21 Test12= 8.08D-14 1.39D-09 XBig12= 1.49D-14 5.90D-09. 5 vectors produced by pass 22 Test12= 8.08D-14 1.39D-09 XBig12= 9.10D-15 4.10D-09. 5 vectors produced by pass 23 Test12= 8.08D-14 1.39D-09 XBig12= 1.55D-14 5.33D-09. 5 vectors produced by pass 24 Test12= 8.08D-14 1.39D-09 XBig12= 7.83D-15 3.86D-09. 5 vectors produced by pass 25 Test12= 8.08D-14 1.39D-09 XBig12= 1.33D-14 4.61D-09. 5 vectors produced by pass 26 Test12= 8.08D-14 1.39D-09 XBig12= 6.25D-15 3.09D-09. 5 vectors produced by pass 27 Test12= 8.08D-14 1.39D-09 XBig12= 8.92D-15 3.81D-09. 5 vectors produced by pass 28 Test12= 8.08D-14 1.39D-09 XBig12= 1.76D-14 6.05D-09. 5 vectors produced by pass 29 Test12= 8.08D-14 1.39D-09 XBig12= 5.95D-15 2.89D-09. 5 vectors produced by pass 30 Test12= 8.08D-14 1.39D-09 XBig12= 7.00D-15 3.30D-09. 5 vectors produced by pass 31 Test12= 8.08D-14 1.39D-09 XBig12= 1.14D-14 4.10D-09. 5 vectors produced by pass 32 Test12= 8.08D-14 1.39D-09 XBig12= 9.33D-15 4.70D-09. 5 vectors produced by pass 33 Test12= 8.08D-14 1.39D-09 XBig12= 1.03D-14 3.73D-09. 5 vectors produced by pass 34 Test12= 8.08D-14 1.39D-09 XBig12= 1.04D-14 5.07D-09. 3 vectors produced by pass 35 Test12= 8.08D-14 1.39D-09 XBig12= 4.90D-15 2.78D-09. 3 vectors produced by pass 36 Test12= 8.08D-14 1.39D-09 XBig12= 4.25D-15 3.15D-09. 3 vectors produced by pass 37 Test12= 8.08D-14 1.39D-09 XBig12= 9.23D-15 4.67D-09. 3 vectors produced by pass 38 Test12= 8.08D-14 1.39D-09 XBig12= 4.76D-15 3.58D-09. 3 vectors produced by pass 39 Test12= 8.08D-14 1.39D-09 XBig12= 4.25D-15 2.71D-09. 3 vectors produced by pass 40 Test12= 8.08D-14 1.39D-09 XBig12= 8.34D-15 3.56D-09. 3 vectors produced by pass 41 Test12= 8.08D-14 1.39D-09 XBig12= 5.34D-15 2.72D-09. 3 vectors produced by pass 42 Test12= 8.08D-14 1.39D-09 XBig12= 6.05D-15 4.33D-09. 3 vectors produced by pass 43 Test12= 8.08D-14 1.39D-09 XBig12= 4.30D-15 2.93D-09. 3 vectors produced by pass 44 Test12= 8.08D-14 1.39D-09 XBig12= 8.52D-15 4.02D-09. 3 vectors produced by pass 45 Test12= 8.08D-14 1.39D-09 XBig12= 1.20D-14 5.18D-09. 3 vectors produced by pass 46 Test12= 8.08D-14 1.39D-09 XBig12= 5.04D-15 3.15D-09. 3 vectors produced by pass 47 Test12= 8.08D-14 1.39D-09 XBig12= 8.36D-15 3.63D-09. 3 vectors produced by pass 48 Test12= 8.08D-14 1.39D-09 XBig12= 1.46D-14 5.38D-09. 3 vectors produced by pass 49 Test12= 8.08D-14 1.39D-09 XBig12= 3.02D-15 2.14D-09. 3 vectors produced by pass 50 Test12= 8.08D-14 1.39D-09 XBig12= 2.03D-14 5.22D-09. 3 vectors produced by pass 51 Test12= 8.08D-14 1.39D-09 XBig12= 1.10D-14 4.66D-09. 3 vectors produced by pass 52 Test12= 8.08D-14 1.39D-09 XBig12= 6.80D-15 4.00D-09. 2 vectors produced by pass 53 Test12= 8.08D-14 1.39D-09 XBig12= 2.46D-15 2.29D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 761 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 -- -19.32788 -19.31900 -19.31286 -19.30702 -10.37355 Alpha occ. eigenvalues -- -10.36749 -10.32612 -10.30320 -10.29310 -10.29253 Alpha occ. eigenvalues -- -1.23667 -1.21900 -1.02405 -1.00134 -0.91396 Alpha occ. eigenvalues -- -0.87381 -0.80497 -0.79791 -0.71768 -0.69199 Alpha occ. eigenvalues -- -0.63067 -0.60288 -0.58579 -0.56967 -0.55794 Alpha occ. eigenvalues -- -0.54849 -0.53639 -0.52197 -0.50117 -0.49342 Alpha occ. eigenvalues -- -0.48515 -0.47846 -0.47192 -0.46201 -0.45393 Alpha occ. eigenvalues -- -0.44531 -0.43372 -0.39790 -0.36609 -0.34995 Alpha occ. eigenvalues -- -0.31035 Alpha virt. eigenvalues -- 0.02557 0.03197 0.03715 0.04016 0.05072 Alpha virt. eigenvalues -- 0.05279 0.05487 0.05714 0.06595 0.07279 Alpha virt. eigenvalues -- 0.07651 0.07850 0.08658 0.08922 0.09482 Alpha virt. eigenvalues -- 0.10496 0.10943 0.11227 0.11561 0.11999 Alpha virt. eigenvalues -- 0.12176 0.12425 0.12971 0.13752 0.13969 Alpha virt. eigenvalues -- 0.14047 0.14416 0.14716 0.15263 0.15485 Alpha virt. eigenvalues -- 0.16427 0.16577 0.17097 0.17511 0.18537 Alpha virt. eigenvalues -- 0.18720 0.18929 0.19300 0.19625 0.20901 Alpha virt. eigenvalues -- 0.21141 0.21296 0.21635 0.22208 0.23350 Alpha virt. eigenvalues -- 0.23815 0.24139 0.24329 0.25328 0.25637 Alpha virt. eigenvalues -- 0.25706 0.26173 0.26393 0.27003 0.27081 Alpha virt. eigenvalues -- 0.27262 0.28210 0.28757 0.29031 0.29647 Alpha virt. eigenvalues -- 0.30254 0.31028 0.31192 0.31631 0.32066 Alpha virt. eigenvalues -- 0.32562 0.33045 0.33204 0.33878 0.34278 Alpha virt. eigenvalues -- 0.34665 0.34791 0.35097 0.36006 0.36265 Alpha virt. eigenvalues -- 0.36630 0.37117 0.37449 0.38142 0.38627 Alpha virt. eigenvalues -- 0.38798 0.39270 0.39519 0.40403 0.40809 Alpha virt. eigenvalues -- 0.41095 0.41303 0.41758 0.42356 0.43277 Alpha virt. eigenvalues -- 0.43482 0.43815 0.44371 0.45371 0.45887 Alpha virt. eigenvalues -- 0.46114 0.46339 0.46515 0.46797 0.47153 Alpha virt. eigenvalues -- 0.47590 0.48000 0.48245 0.48708 0.49449 Alpha virt. eigenvalues -- 0.50266 0.50674 0.51045 0.51277 0.51981 Alpha virt. eigenvalues -- 0.52331 0.52806 0.53397 0.53980 0.54642 Alpha virt. eigenvalues -- 0.55192 0.55218 0.56008 0.56147 0.56981 Alpha virt. eigenvalues -- 0.57280 0.57912 0.58320 0.58381 0.58733 Alpha virt. eigenvalues -- 0.59643 0.60177 0.60725 0.61301 0.61536 Alpha virt. eigenvalues -- 0.62556 0.62952 0.63168 0.63510 0.64614 Alpha virt. eigenvalues -- 0.64909 0.65286 0.65690 0.66570 0.67096 Alpha virt. eigenvalues -- 0.67712 0.68707 0.69919 0.69997 0.71468 Alpha virt. eigenvalues -- 0.71748 0.72199 0.73180 0.74267 0.74576 Alpha virt. eigenvalues -- 0.75366 0.76208 0.76976 0.77254 0.77650 Alpha virt. eigenvalues -- 0.78364 0.78558 0.79278 0.80008 0.80784 Alpha virt. eigenvalues -- 0.81759 0.82413 0.82685 0.83390 0.83934 Alpha virt. eigenvalues -- 0.84428 0.84722 0.85653 0.86412 0.86649 Alpha virt. eigenvalues -- 0.87208 0.87795 0.88357 0.88903 0.89433 Alpha virt. eigenvalues -- 0.90364 0.90735 0.91174 0.91637 0.92214 Alpha virt. eigenvalues -- 0.93081 0.93618 0.94098 0.94513 0.95256 Alpha virt. eigenvalues -- 0.95437 0.96312 0.97152 0.97711 0.98040 Alpha virt. eigenvalues -- 0.98435 0.99253 0.99397 1.00151 1.00416 Alpha virt. eigenvalues -- 1.01674 1.02364 1.03133 1.03426 1.03729 Alpha virt. eigenvalues -- 1.04551 1.04880 1.05426 1.06046 1.06796 Alpha virt. eigenvalues -- 1.07225 1.07472 1.08522 1.09173 1.09557 Alpha virt. eigenvalues -- 1.10318 1.10771 1.11515 1.12364 1.13083 Alpha virt. eigenvalues -- 1.13287 1.13661 1.14223 1.14933 1.16083 Alpha virt. eigenvalues -- 1.16639 1.17389 1.17815 1.17954 1.19040 Alpha virt. eigenvalues -- 1.19540 1.19582 1.20866 1.20918 1.21710 Alpha virt. eigenvalues -- 1.22464 1.22603 1.23911 1.24615 1.25408 Alpha virt. eigenvalues -- 1.26754 1.26826 1.27566 1.28751 1.28892 Alpha virt. eigenvalues -- 1.30062 1.30849 1.31128 1.31707 1.33070 Alpha virt. eigenvalues -- 1.33424 1.34328 1.35045 1.35569 1.36107 Alpha virt. eigenvalues -- 1.36568 1.37314 1.38048 1.38626 1.39749 Alpha virt. eigenvalues -- 1.40270 1.40994 1.41686 1.42111 1.43611 Alpha virt. eigenvalues -- 1.43656 1.44274 1.45609 1.46241 1.46883 Alpha virt. eigenvalues -- 1.48138 1.48571 1.49659 1.49981 1.50209 Alpha virt. eigenvalues -- 1.51169 1.51643 1.52525 1.53207 1.53889 Alpha virt. eigenvalues -- 1.54882 1.54912 1.55849 1.56125 1.56787 Alpha virt. eigenvalues -- 1.57117 1.57809 1.58528 1.59358 1.60023 Alpha virt. eigenvalues -- 1.60998 1.61079 1.62095 1.63009 1.63780 Alpha virt. eigenvalues -- 1.64375 1.64646 1.65112 1.65806 1.66372 Alpha virt. eigenvalues -- 1.66530 1.66922 1.67923 1.68158 1.68914 Alpha virt. eigenvalues -- 1.69899 1.70188 1.70911 1.72211 1.73101 Alpha virt. eigenvalues -- 1.73883 1.74260 1.74706 1.76040 1.76642 Alpha virt. eigenvalues -- 1.77257 1.77713 1.78340 1.78785 1.78872 Alpha virt. eigenvalues -- 1.79783 1.80204 1.81607 1.82084 1.82811 Alpha virt. eigenvalues -- 1.83193 1.83913 1.84649 1.85797 1.86593 Alpha virt. eigenvalues -- 1.88084 1.88539 1.89349 1.89671 1.90574 Alpha virt. eigenvalues -- 1.91508 1.93029 1.93831 1.95034 1.95968 Alpha virt. eigenvalues -- 1.96423 1.97807 1.98263 1.98453 1.99920 Alpha virt. eigenvalues -- 2.00911 2.01574 2.02231 2.02979 2.03660 Alpha virt. eigenvalues -- 2.05305 2.06446 2.07159 2.07402 2.08615 Alpha virt. eigenvalues -- 2.09767 2.10192 2.11428 2.12413 2.12999 Alpha virt. eigenvalues -- 2.14073 2.14995 2.15323 2.16523 2.17303 Alpha virt. eigenvalues -- 2.17538 2.18702 2.19914 2.20644 2.21124 Alpha virt. eigenvalues -- 2.22179 2.23191 2.24466 2.25595 2.26083 Alpha virt. eigenvalues -- 2.27959 2.28361 2.29784 2.30299 2.31466 Alpha virt. eigenvalues -- 2.32655 2.32838 2.34821 2.35663 2.36870 Alpha virt. eigenvalues -- 2.37592 2.39417 2.40238 2.41192 2.41988 Alpha virt. eigenvalues -- 2.43322 2.44057 2.45724 2.47193 2.47837 Alpha virt. eigenvalues -- 2.51043 2.51536 2.52834 2.55756 2.56751 Alpha virt. eigenvalues -- 2.57154 2.60019 2.60617 2.61456 2.62746 Alpha virt. eigenvalues -- 2.63379 2.65254 2.66573 2.68209 2.68647 Alpha virt. eigenvalues -- 2.71931 2.73531 2.75641 2.78405 2.78897 Alpha virt. eigenvalues -- 2.79375 2.80625 2.82543 2.84216 2.85503 Alpha virt. eigenvalues -- 2.85802 2.86490 2.89301 2.92265 2.93848 Alpha virt. eigenvalues -- 2.95078 2.95670 2.98764 2.99517 3.01306 Alpha virt. eigenvalues -- 3.02141 3.04551 3.05952 3.06193 3.09039 Alpha virt. eigenvalues -- 3.11023 3.12886 3.13992 3.15638 3.17167 Alpha virt. eigenvalues -- 3.19391 3.21527 3.22173 3.23894 3.24773 Alpha virt. eigenvalues -- 3.26827 3.27620 3.28751 3.29977 3.32804 Alpha virt. eigenvalues -- 3.34438 3.35809 3.36362 3.36802 3.38525 Alpha virt. eigenvalues -- 3.39290 3.40020 3.42692 3.43727 3.44269 Alpha virt. eigenvalues -- 3.46323 3.47054 3.47858 3.48935 3.49766 Alpha virt. eigenvalues -- 3.50834 3.51681 3.52744 3.53715 3.54258 Alpha virt. eigenvalues -- 3.54791 3.56446 3.57764 3.58837 3.59714 Alpha virt. eigenvalues -- 3.60833 3.62075 3.62960 3.63557 3.65066 Alpha virt. eigenvalues -- 3.65973 3.67559 3.67954 3.69682 3.69963 Alpha virt. eigenvalues -- 3.71577 3.72081 3.72990 3.73462 3.75713 Alpha virt. eigenvalues -- 3.76301 3.76948 3.77721 3.78471 3.79292 Alpha virt. eigenvalues -- 3.80491 3.82134 3.83141 3.84359 3.85466 Alpha virt. eigenvalues -- 3.86767 3.88164 3.89618 3.90904 3.91540 Alpha virt. eigenvalues -- 3.92134 3.94451 3.95962 3.96455 3.97317 Alpha virt. eigenvalues -- 3.98128 4.00212 4.00709 4.01820 4.02445 Alpha virt. eigenvalues -- 4.02962 4.03990 4.04490 4.05492 4.07332 Alpha virt. eigenvalues -- 4.08235 4.10800 4.11632 4.12071 4.13114 Alpha virt. eigenvalues -- 4.14496 4.15637 4.16435 4.17765 4.19052 Alpha virt. eigenvalues -- 4.19824 4.21541 4.22866 4.23830 4.25326 Alpha virt. eigenvalues -- 4.26324 4.27561 4.28393 4.30381 4.31317 Alpha virt. eigenvalues -- 4.32091 4.34131 4.34398 4.35479 4.37131 Alpha virt. eigenvalues -- 4.37556 4.38532 4.40615 4.42727 4.44516 Alpha virt. eigenvalues -- 4.45071 4.45649 4.46606 4.49904 4.52272 Alpha virt. eigenvalues -- 4.54068 4.55479 4.56084 4.58765 4.58855 Alpha virt. eigenvalues -- 4.60188 4.61135 4.61758 4.64336 4.65876 Alpha virt. eigenvalues -- 4.66409 4.66516 4.67440 4.68754 4.69588 Alpha virt. eigenvalues -- 4.70755 4.71110 4.72915 4.74428 4.74796 Alpha virt. eigenvalues -- 4.76239 4.78684 4.79194 4.81740 4.82424 Alpha virt. eigenvalues -- 4.84838 4.86646 4.88865 4.89241 4.91837 Alpha virt. eigenvalues -- 4.92358 4.93750 4.95505 4.96996 4.97894 Alpha virt. eigenvalues -- 4.98743 5.00677 5.02120 5.03193 5.04269 Alpha virt. eigenvalues -- 5.05314 5.06242 5.08660 5.08961 5.10518 Alpha virt. eigenvalues -- 5.12035 5.13451 5.14007 5.14853 5.16911 Alpha virt. eigenvalues -- 5.17960 5.19357 5.20508 5.21692 5.23748 Alpha virt. eigenvalues -- 5.24777 5.25885 5.26502 5.27488 5.28779 Alpha virt. eigenvalues -- 5.30110 5.32980 5.34050 5.35368 5.37154 Alpha virt. eigenvalues -- 5.37714 5.41078 5.43180 5.43773 5.45558 Alpha virt. eigenvalues -- 5.47897 5.49063 5.51356 5.52090 5.53564 Alpha virt. eigenvalues -- 5.56105 5.57264 5.58612 5.61150 5.63233 Alpha virt. eigenvalues -- 5.65989 5.70422 5.72471 5.76209 5.78541 Alpha virt. eigenvalues -- 5.78990 5.83026 5.86199 5.88287 5.89740 Alpha virt. eigenvalues -- 5.91377 5.94709 5.95970 6.00711 6.02207 Alpha virt. eigenvalues -- 6.02528 6.06796 6.08664 6.09875 6.14979 Alpha virt. eigenvalues -- 6.21040 6.31321 6.34696 6.38087 6.39837 Alpha virt. eigenvalues -- 6.42135 6.47577 6.50453 6.51903 6.55292 Alpha virt. eigenvalues -- 6.56487 6.57793 6.58894 6.60537 6.61568 Alpha virt. eigenvalues -- 6.64776 6.67390 6.68663 6.70303 6.73722 Alpha virt. eigenvalues -- 6.76441 6.77789 6.78502 6.81404 6.82953 Alpha virt. eigenvalues -- 6.84711 6.90795 6.94516 6.95611 6.98071 Alpha virt. eigenvalues -- 6.99841 7.02105 7.03923 7.04915 7.07059 Alpha virt. eigenvalues -- 7.09711 7.10889 7.12159 7.15135 7.16014 Alpha virt. eigenvalues -- 7.22372 7.24050 7.27874 7.37168 7.40947 Alpha virt. eigenvalues -- 7.46172 7.46450 7.56395 7.62331 7.67055 Alpha virt. eigenvalues -- 7.72068 7.84493 7.89940 7.98007 8.02519 Alpha virt. eigenvalues -- 8.16173 8.39418 8.46452 14.55231 15.47965 Alpha virt. eigenvalues -- 15.80724 16.06000 17.07456 17.42280 18.03147 Alpha virt. eigenvalues -- 18.36699 18.56811 19.44675 Beta occ. eigenvalues -- -19.32654 -19.31891 -19.30690 -19.30319 -10.37308 Beta occ. eigenvalues -- -10.36771 -10.31816 -10.30343 -10.29310 -10.29255 Beta occ. eigenvalues -- -1.22953 -1.21464 -1.02192 -0.98668 -0.90297 Beta occ. eigenvalues -- -0.86669 -0.80459 -0.79526 -0.70406 -0.68414 Beta occ. eigenvalues -- -0.62586 -0.59582 -0.58024 -0.56483 -0.55464 Beta occ. eigenvalues -- -0.53677 -0.52782 -0.50868 -0.49975 -0.49171 Beta occ. eigenvalues -- -0.48353 -0.47525 -0.46808 -0.45354 -0.44970 Beta occ. eigenvalues -- -0.43403 -0.41975 -0.39181 -0.36067 -0.33832 Beta virt. eigenvalues -- -0.04920 0.02715 0.03277 0.03885 0.04086 Beta virt. eigenvalues -- 0.05149 0.05442 0.05530 0.05856 0.06700 Beta virt. eigenvalues -- 0.07378 0.07702 0.08028 0.08723 0.09007 Beta virt. eigenvalues -- 0.09686 0.10595 0.11057 0.11291 0.11770 Beta virt. eigenvalues -- 0.12084 0.12336 0.12599 0.13085 0.13865 Beta virt. eigenvalues -- 0.14056 0.14137 0.14546 0.14853 0.15393 Beta virt. eigenvalues -- 0.15582 0.16516 0.16689 0.17156 0.17622 Beta virt. eigenvalues -- 0.18626 0.18798 0.18987 0.19506 0.19736 Beta virt. eigenvalues -- 0.21052 0.21328 0.21405 0.21787 0.22377 Beta virt. eigenvalues -- 0.23611 0.23906 0.24382 0.24518 0.25499 Beta virt. eigenvalues -- 0.25751 0.25887 0.26299 0.26557 0.27125 Beta virt. eigenvalues -- 0.27221 0.27542 0.28299 0.28904 0.29250 Beta virt. eigenvalues -- 0.29716 0.30512 0.31132 0.31334 0.31817 Beta virt. eigenvalues -- 0.32127 0.32702 0.33198 0.33297 0.33973 Beta virt. eigenvalues -- 0.34458 0.34743 0.34986 0.35195 0.36073 Beta virt. eigenvalues -- 0.36469 0.36811 0.37229 0.37616 0.38411 Beta virt. eigenvalues -- 0.38781 0.38886 0.39638 0.40149 0.40500 Beta virt. eigenvalues -- 0.40971 0.41308 0.41471 0.41840 0.42515 Beta virt. eigenvalues -- 0.43427 0.43741 0.43945 0.44453 0.45532 Beta virt. eigenvalues -- 0.45926 0.46164 0.46401 0.46712 0.46894 Beta virt. eigenvalues -- 0.47234 0.47718 0.48136 0.48446 0.48777 Beta virt. eigenvalues -- 0.49573 0.50420 0.50756 0.51163 0.51411 Beta virt. eigenvalues -- 0.52131 0.52442 0.52983 0.53462 0.54176 Beta virt. eigenvalues -- 0.54715 0.55277 0.55341 0.56103 0.56531 Beta virt. eigenvalues -- 0.57074 0.57409 0.58074 0.58363 0.58489 Beta virt. eigenvalues -- 0.58835 0.59854 0.60292 0.60799 0.61446 Beta virt. eigenvalues -- 0.61659 0.62667 0.63055 0.63249 0.63601 Beta virt. eigenvalues -- 0.64688 0.65086 0.65375 0.65767 0.66638 Beta virt. eigenvalues -- 0.67257 0.67884 0.68844 0.69964 0.70070 Beta virt. eigenvalues -- 0.71521 0.71930 0.72266 0.73232 0.74302 Beta virt. eigenvalues -- 0.74653 0.75447 0.76308 0.77037 0.77299 Beta virt. eigenvalues -- 0.77774 0.78488 0.78645 0.79322 0.80132 Beta virt. eigenvalues -- 0.80920 0.81867 0.82489 0.82823 0.83492 Beta virt. eigenvalues -- 0.83994 0.84545 0.84773 0.85699 0.86515 Beta virt. eigenvalues -- 0.86699 0.87316 0.87905 0.88439 0.88973 Beta virt. eigenvalues -- 0.89509 0.90470 0.90853 0.91264 0.91725 Beta virt. eigenvalues -- 0.92346 0.93163 0.93812 0.94176 0.94576 Beta virt. eigenvalues -- 0.95344 0.95526 0.96416 0.97246 0.97903 Beta virt. eigenvalues -- 0.98145 0.98512 0.99294 0.99499 1.00245 Beta virt. eigenvalues -- 1.00447 1.01808 1.02452 1.03272 1.03503 Beta virt. eigenvalues -- 1.03800 1.04629 1.04989 1.05590 1.06085 Beta virt. eigenvalues -- 1.06899 1.07319 1.07780 1.08579 1.09213 Beta virt. eigenvalues -- 1.09649 1.10381 1.10887 1.11618 1.12503 Beta virt. eigenvalues -- 1.13170 1.13365 1.13818 1.14280 1.15033 Beta virt. eigenvalues -- 1.16222 1.16717 1.17557 1.17849 1.18010 Beta virt. eigenvalues -- 1.19187 1.19588 1.19668 1.20919 1.20968 Beta virt. eigenvalues -- 1.21762 1.22540 1.22682 1.23948 1.24676 Beta virt. eigenvalues -- 1.25495 1.26810 1.26928 1.27628 1.28863 Beta virt. eigenvalues -- 1.28964 1.30126 1.30910 1.31221 1.31729 Beta virt. eigenvalues -- 1.33142 1.33502 1.34383 1.35080 1.35608 Beta virt. eigenvalues -- 1.36163 1.36640 1.37373 1.38120 1.38732 Beta virt. eigenvalues -- 1.39897 1.40354 1.41045 1.41794 1.42146 Beta virt. eigenvalues -- 1.43687 1.43721 1.44406 1.45650 1.46378 Beta virt. eigenvalues -- 1.46942 1.48217 1.48711 1.49766 1.50036 Beta virt. eigenvalues -- 1.50454 1.51415 1.51830 1.52653 1.53313 Beta virt. eigenvalues -- 1.53991 1.55013 1.55026 1.55920 1.56222 Beta virt. eigenvalues -- 1.56886 1.57240 1.57939 1.58702 1.59498 Beta virt. eigenvalues -- 1.60127 1.61120 1.61366 1.62211 1.63203 Beta virt. eigenvalues -- 1.63909 1.64487 1.64762 1.65353 1.65874 Beta virt. eigenvalues -- 1.66438 1.66637 1.67002 1.68040 1.68402 Beta virt. eigenvalues -- 1.68979 1.70016 1.70297 1.70981 1.72330 Beta virt. eigenvalues -- 1.73219 1.73986 1.74413 1.74885 1.76380 Beta virt. eigenvalues -- 1.76762 1.77372 1.77922 1.78387 1.78877 Beta virt. eigenvalues -- 1.79078 1.79848 1.80497 1.81855 1.82197 Beta virt. eigenvalues -- 1.82935 1.83311 1.84079 1.84783 1.85892 Beta virt. eigenvalues -- 1.86699 1.88219 1.88635 1.89516 1.89909 Beta virt. eigenvalues -- 1.90841 1.91698 1.93129 1.93970 1.95210 Beta virt. eigenvalues -- 1.96149 1.96557 1.98065 1.98415 1.98603 Beta virt. eigenvalues -- 2.00084 2.01005 2.01831 2.02418 2.03157 Beta virt. eigenvalues -- 2.03763 2.05420 2.06560 2.07314 2.07589 Beta virt. eigenvalues -- 2.08765 2.09892 2.10340 2.11536 2.12607 Beta virt. eigenvalues -- 2.13198 2.14385 2.15069 2.15545 2.16632 Beta virt. eigenvalues -- 2.17457 2.17726 2.18856 2.20014 2.20814 Beta virt. eigenvalues -- 2.21380 2.22305 2.23445 2.24804 2.25755 Beta virt. eigenvalues -- 2.26163 2.28151 2.28670 2.29982 2.30464 Beta virt. eigenvalues -- 2.31794 2.32844 2.32988 2.35026 2.35914 Beta virt. eigenvalues -- 2.37132 2.37863 2.39598 2.40417 2.41379 Beta virt. eigenvalues -- 2.42244 2.43500 2.44260 2.45973 2.47409 Beta virt. eigenvalues -- 2.48103 2.51275 2.51840 2.53003 2.55985 Beta virt. eigenvalues -- 2.57040 2.57452 2.60191 2.60846 2.61725 Beta virt. eigenvalues -- 2.63019 2.63775 2.65424 2.66820 2.68379 Beta virt. eigenvalues -- 2.68811 2.72065 2.73729 2.75838 2.78707 Beta virt. eigenvalues -- 2.79051 2.79561 2.80752 2.82763 2.84382 Beta virt. eigenvalues -- 2.85739 2.85952 2.86832 2.89509 2.92635 Beta virt. eigenvalues -- 2.94040 2.95435 2.96006 2.99139 2.99749 Beta virt. eigenvalues -- 3.01752 3.02392 3.04737 3.06229 3.06530 Beta virt. eigenvalues -- 3.09249 3.11186 3.13093 3.14179 3.15748 Beta virt. eigenvalues -- 3.17408 3.19508 3.21734 3.22456 3.24248 Beta virt. eigenvalues -- 3.25120 3.27138 3.27837 3.29005 3.30150 Beta virt. eigenvalues -- 3.32922 3.34687 3.35961 3.36615 3.36927 Beta virt. eigenvalues -- 3.38803 3.39475 3.40372 3.43145 3.44029 Beta virt. eigenvalues -- 3.44583 3.46494 3.47205 3.48112 3.49085 Beta virt. eigenvalues -- 3.49976 3.51164 3.52112 3.52954 3.54069 Beta virt. eigenvalues -- 3.54400 3.55037 3.56612 3.58215 3.59077 Beta virt. eigenvalues -- 3.59984 3.61150 3.62348 3.63413 3.63729 Beta virt. eigenvalues -- 3.65256 3.66160 3.67988 3.68298 3.69844 Beta virt. eigenvalues -- 3.70244 3.71907 3.72616 3.73384 3.73621 Beta virt. eigenvalues -- 3.75882 3.76700 3.77321 3.77948 3.78759 Beta virt. eigenvalues -- 3.79636 3.80844 3.82406 3.83325 3.84742 Beta virt. eigenvalues -- 3.85652 3.87127 3.88282 3.89944 3.91189 Beta virt. eigenvalues -- 3.91804 3.92285 3.94692 3.96425 3.96742 Beta virt. eigenvalues -- 3.97544 3.98412 4.00463 4.00950 4.02089 Beta virt. eigenvalues -- 4.02647 4.03377 4.04130 4.04758 4.05611 Beta virt. eigenvalues -- 4.07618 4.08550 4.10921 4.11833 4.12279 Beta virt. eigenvalues -- 4.14096 4.14819 4.16034 4.16721 4.18024 Beta virt. eigenvalues -- 4.19310 4.20157 4.21768 4.23043 4.24329 Beta virt. eigenvalues -- 4.25601 4.26404 4.27861 4.28691 4.30682 Beta virt. eigenvalues -- 4.31425 4.32452 4.34552 4.34669 4.35628 Beta virt. eigenvalues -- 4.37513 4.37843 4.38796 4.40812 4.42808 Beta virt. eigenvalues -- 4.44858 4.45528 4.45773 4.46817 4.50296 Beta virt. eigenvalues -- 4.52562 4.54231 4.55640 4.56552 4.58847 Beta virt. eigenvalues -- 4.59008 4.60381 4.61308 4.61896 4.64565 Beta virt. eigenvalues -- 4.66013 4.66700 4.66917 4.67749 4.68870 Beta virt. eigenvalues -- 4.69753 4.70880 4.71307 4.73184 4.74551 Beta virt. eigenvalues -- 4.74929 4.76439 4.78931 4.79476 4.81928 Beta virt. eigenvalues -- 4.82607 4.85012 4.86764 4.89025 4.89468 Beta virt. eigenvalues -- 4.92089 4.92537 4.93940 4.96058 4.97239 Beta virt. eigenvalues -- 4.98224 4.99076 5.00847 5.02293 5.03418 Beta virt. eigenvalues -- 5.04373 5.05510 5.06381 5.08793 5.09131 Beta virt. eigenvalues -- 5.10815 5.12245 5.13821 5.14178 5.15061 Beta virt. eigenvalues -- 5.17234 5.18118 5.19605 5.20851 5.22127 Beta virt. eigenvalues -- 5.24053 5.24958 5.26135 5.26644 5.27590 Beta virt. eigenvalues -- 5.29059 5.30359 5.33173 5.34233 5.35598 Beta virt. eigenvalues -- 5.37284 5.37858 5.41234 5.43416 5.43980 Beta virt. eigenvalues -- 5.45750 5.48061 5.49501 5.51540 5.52309 Beta virt. eigenvalues -- 5.53778 5.56832 5.57535 5.58766 5.61445 Beta virt. eigenvalues -- 5.63492 5.66372 5.70548 5.72986 5.76589 Beta virt. eigenvalues -- 5.79106 5.79472 5.83426 5.86708 5.88387 Beta virt. eigenvalues -- 5.89819 5.91473 5.95002 5.96047 6.00882 Beta virt. eigenvalues -- 6.02287 6.02701 6.06922 6.08794 6.10104 Beta virt. eigenvalues -- 6.15118 6.21257 6.32142 6.35187 6.38745 Beta virt. eigenvalues -- 6.40007 6.42398 6.48153 6.50641 6.52389 Beta virt. eigenvalues -- 6.55638 6.56581 6.58117 6.59028 6.60662 Beta virt. eigenvalues -- 6.62071 6.65086 6.67710 6.69710 6.70577 Beta virt. eigenvalues -- 6.73904 6.77267 6.78003 6.78712 6.81645 Beta virt. eigenvalues -- 6.83276 6.84917 6.92287 6.94640 6.95845 Beta virt. eigenvalues -- 6.98469 7.00149 7.02307 7.04126 7.05130 Beta virt. eigenvalues -- 7.08060 7.10407 7.11227 7.12889 7.15440 Beta virt. eigenvalues -- 7.16785 7.23078 7.25651 7.28699 7.38435 Beta virt. eigenvalues -- 7.41126 7.46576 7.47381 7.57314 7.63913 Beta virt. eigenvalues -- 7.67138 7.72106 7.85289 7.90399 7.99810 Beta virt. eigenvalues -- 8.03976 8.16303 8.39449 8.46986 14.56437 Beta virt. eigenvalues -- 15.48023 15.80799 16.06145 17.07948 17.42363 Beta virt. eigenvalues -- 18.03154 18.36885 18.57335 19.44745 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.535362 0.491387 0.272687 0.690409 -0.995652 0.012087 2 H 0.491387 0.400701 -0.009041 0.023976 -0.081353 -0.019818 3 H 0.272687 -0.009041 0.521827 -0.111611 0.029653 -0.128570 4 H 0.690409 0.023976 -0.111611 0.628403 -0.282557 0.072299 5 C -0.995652 -0.081353 0.029653 -0.282557 7.384979 -0.476180 6 C 0.012087 -0.019818 -0.128570 0.072299 -0.476180 7.397560 7 H 0.094760 0.018797 -0.015644 0.016689 -0.135860 0.078769 8 C -0.037316 -0.006599 0.026868 -0.012430 0.011752 -0.239951 9 H -0.006014 -0.003977 -0.020337 0.007054 -0.074303 0.028243 10 H 0.015824 -0.000235 0.010880 -0.000136 -0.061655 -0.273087 11 C -0.004535 0.005867 -0.022837 0.003528 -0.008652 0.006735 12 H 0.001030 -0.000136 -0.003650 0.000162 -0.017249 0.017398 13 H -0.004128 0.000070 -0.007657 0.000557 0.001321 0.031043 14 H 0.009594 -0.001767 -0.000811 0.003558 0.017022 -0.071854 15 C -0.431039 -0.053269 0.053221 -0.106613 -0.957566 -0.153830 16 H 0.014156 0.001807 0.001632 0.001789 -0.126051 -0.030728 17 H -0.052862 -0.015607 0.001344 -0.007420 -0.065839 -0.005132 18 H -0.078890 -0.009263 0.007240 -0.038595 -0.059631 -0.014065 19 O 0.016085 -0.013117 -0.001524 -0.025331 -0.592547 0.152461 20 O -0.035357 -0.005374 -0.010127 -0.004941 -0.072151 0.085041 21 O -0.008401 0.002091 0.008912 -0.004767 0.177266 -0.630945 22 O 0.001608 0.000167 -0.003263 0.000847 -0.023552 -0.127713 23 H 0.000928 0.000692 -0.000575 0.001093 -0.070795 0.060742 7 8 9 10 11 12 1 C 0.094760 -0.037316 -0.006014 0.015824 -0.004535 0.001030 2 H 0.018797 -0.006599 -0.003977 -0.000235 0.005867 -0.000136 3 H -0.015644 0.026868 -0.020337 0.010880 -0.022837 -0.003650 4 H 0.016689 -0.012430 0.007054 -0.000136 0.003528 0.000162 5 C -0.135860 0.011752 -0.074303 -0.061655 -0.008652 -0.017249 6 C 0.078769 -0.239951 0.028243 -0.273087 0.006735 0.017398 7 H 0.737814 -0.101717 0.008297 -0.047581 0.016704 -0.004952 8 C -0.101717 6.592879 0.138438 0.226574 -0.188269 -0.028600 9 H 0.008297 0.138438 0.378209 -0.064081 0.028295 0.004062 10 H -0.047581 0.226574 -0.064081 1.145341 -0.265370 -0.024604 11 C 0.016704 -0.188269 0.028295 -0.265370 6.229734 0.475992 12 H -0.004952 -0.028600 0.004062 -0.024604 0.475992 0.380289 13 H 0.005310 -0.015606 0.002403 -0.084845 0.473536 0.029439 14 H -0.007305 -0.032264 -0.010240 0.029453 0.325230 -0.023657 15 C -0.100199 -0.021029 0.006435 0.014650 -0.006632 0.000511 16 H 0.001509 -0.003442 0.001285 -0.001739 -0.000198 0.000108 17 H -0.028576 0.005047 0.001998 0.001269 -0.002322 -0.000020 18 H -0.008198 -0.001256 -0.001309 0.000884 -0.000045 0.000011 19 O 0.009908 0.075572 0.055025 0.018771 0.000416 0.001591 20 O -0.006552 -0.235435 0.017960 -0.011130 0.009578 0.000791 21 O -0.013558 0.073155 -0.004917 0.054333 -0.006736 -0.000186 22 O -0.004721 0.111935 0.038418 -0.130258 0.011734 0.000605 23 H 0.009171 -0.000079 -0.006928 -0.009067 0.004425 -0.000500 13 14 15 16 17 18 1 C -0.004128 0.009594 -0.431039 0.014156 -0.052862 -0.078890 2 H 0.000070 -0.001767 -0.053269 0.001807 -0.015607 -0.009263 3 H -0.007657 -0.000811 0.053221 0.001632 0.001344 0.007240 4 H 0.000557 0.003558 -0.106613 0.001789 -0.007420 -0.038595 5 C 0.001321 0.017022 -0.957566 -0.126051 -0.065839 -0.059631 6 C 0.031043 -0.071854 -0.153830 -0.030728 -0.005132 -0.014065 7 H 0.005310 -0.007305 -0.100199 0.001509 -0.028576 -0.008198 8 C -0.015606 -0.032264 -0.021029 -0.003442 0.005047 -0.001256 9 H 0.002403 -0.010240 0.006435 0.001285 0.001998 -0.001309 10 H -0.084845 0.029453 0.014650 -0.001739 0.001269 0.000884 11 C 0.473536 0.325230 -0.006632 -0.000198 -0.002322 -0.000045 12 H 0.029439 -0.023657 0.000511 0.000108 -0.000020 0.000011 13 H 0.410648 -0.036677 -0.001531 -0.000030 -0.000089 -0.000179 14 H -0.036677 0.422643 0.001500 0.000061 -0.000181 0.000096 15 C -0.001531 0.001500 7.730520 0.432500 0.489864 0.539219 16 H -0.000030 0.000061 0.432500 0.391905 -0.016994 -0.005681 17 H -0.000089 -0.000181 0.489864 -0.016994 0.412114 0.010694 18 H -0.000179 0.000096 0.539219 -0.005681 0.010694 0.417086 19 O 0.000254 -0.001182 0.080256 0.026745 -0.001757 0.010270 20 O -0.003297 0.008216 0.009665 -0.000914 0.002301 -0.000979 21 O -0.004480 0.002216 0.012527 0.010253 0.001871 0.005713 22 O 0.002497 -0.000186 0.015065 0.004350 0.000911 -0.000212 23 H 0.000554 0.000396 -0.000711 0.000688 -0.002451 -0.001257 19 20 21 22 23 1 C 0.016085 -0.035357 -0.008401 0.001608 0.000928 2 H -0.013117 -0.005374 0.002091 0.000167 0.000692 3 H -0.001524 -0.010127 0.008912 -0.003263 -0.000575 4 H -0.025331 -0.004941 -0.004767 0.000847 0.001093 5 C -0.592547 -0.072151 0.177266 -0.023552 -0.070795 6 C 0.152461 0.085041 -0.630945 -0.127713 0.060742 7 H 0.009908 -0.006552 -0.013558 -0.004721 0.009171 8 C 0.075572 -0.235435 0.073155 0.111935 -0.000079 9 H 0.055025 0.017960 -0.004917 0.038418 -0.006928 10 H 0.018771 -0.011130 0.054333 -0.130258 -0.009067 11 C 0.000416 0.009578 -0.006736 0.011734 0.004425 12 H 0.001591 0.000791 -0.000186 0.000605 -0.000500 13 H 0.000254 -0.003297 -0.004480 0.002497 0.000554 14 H -0.001182 0.008216 0.002216 -0.000186 0.000396 15 C 0.080256 0.009665 0.012527 0.015065 -0.000711 16 H 0.026745 -0.000914 0.010253 0.004350 0.000688 17 H -0.001757 0.002301 0.001871 0.000911 -0.002451 18 H 0.010270 -0.000979 0.005713 -0.000212 -0.001257 19 O 9.043740 -0.245790 -0.005043 -0.005049 0.015113 20 O -0.245790 9.091018 0.011256 -0.008906 0.006376 21 O -0.005043 0.011256 9.076010 -0.172677 0.034220 22 O -0.005049 -0.008906 -0.172677 8.566561 0.163484 23 H 0.015113 0.006376 0.034220 0.163484 0.532172 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.008978 0.002696 0.001313 -0.007668 0.003587 -0.004701 2 H 0.002696 0.000933 0.004063 -0.004466 0.000821 -0.004311 3 H 0.001313 0.004063 0.016592 -0.011343 0.005136 -0.017203 4 H -0.007668 -0.004466 -0.011343 0.024083 -0.018926 0.014092 5 C 0.003587 0.000821 0.005136 -0.018926 0.130159 -0.062115 6 C -0.004701 -0.004311 -0.017203 0.014092 -0.062115 0.065457 7 H 0.002685 0.000595 0.000680 0.000297 -0.005675 0.021091 8 C 0.006845 0.002046 0.025066 -0.009322 0.040126 -0.136781 9 H -0.005646 -0.001022 -0.005698 0.001760 -0.001157 0.000437 10 H 0.003081 0.000515 0.003179 -0.000493 0.004136 -0.013074 11 C 0.000372 0.000448 0.000595 -0.000030 0.002553 0.012967 12 H 0.000025 0.000036 -0.000077 0.000012 0.000235 0.001087 13 H -0.000561 -0.000115 -0.001032 -0.000040 0.001014 0.001979 14 H -0.000210 -0.000460 -0.004096 0.000992 -0.000637 0.002818 15 C -0.009377 -0.002077 -0.004748 0.007833 -0.037344 0.030703 16 H -0.000930 -0.000171 -0.000475 0.000920 -0.012769 0.008411 17 H -0.000695 -0.000099 0.000206 -0.000645 0.003523 -0.004254 18 H 0.002353 0.000534 0.000493 -0.001063 0.005656 -0.002310 19 O -0.006047 0.000029 0.000735 0.004291 -0.006204 -0.019546 20 O 0.004332 -0.000536 -0.009475 0.002487 -0.011126 0.058556 21 O 0.000717 0.000320 0.000786 -0.000445 -0.002920 0.002261 22 O 0.000553 0.000085 0.000168 -0.000037 0.006161 -0.007750 23 H 0.000091 -0.000006 0.000049 -0.000041 -0.000621 0.000439 7 8 9 10 11 12 1 C 0.002685 0.006845 -0.005646 0.003081 0.000372 0.000025 2 H 0.000595 0.002046 -0.001022 0.000515 0.000448 0.000036 3 H 0.000680 0.025066 -0.005698 0.003179 0.000595 -0.000077 4 H 0.000297 -0.009322 0.001760 -0.000493 -0.000030 0.000012 5 C -0.005675 0.040126 -0.001157 0.004136 0.002553 0.000235 6 C 0.021091 -0.136781 0.000437 -0.013074 0.012967 0.001087 7 H 0.015253 -0.005628 -0.001852 0.001419 0.000928 0.000485 8 C -0.005628 0.819436 -0.004528 0.064290 0.000650 -0.001949 9 H -0.001852 -0.004528 -0.076340 -0.003894 0.001707 -0.000390 10 H 0.001419 0.064290 -0.003894 -0.038560 0.002622 0.000860 11 C 0.000928 0.000650 0.001707 0.002622 -0.021491 0.008388 12 H 0.000485 -0.001949 -0.000390 0.000860 0.008388 0.009411 13 H 0.000094 -0.017406 0.003130 -0.002297 0.004968 0.000291 14 H -0.000785 -0.001863 0.003695 -0.003154 0.000239 0.002433 15 C -0.003040 -0.013682 0.001844 -0.003745 -0.001061 0.000029 16 H -0.000270 -0.003465 0.000279 -0.000486 -0.000069 0.000011 17 H -0.000106 0.000818 0.000071 -0.000068 0.000124 -0.000009 18 H -0.000002 0.000973 -0.000564 0.000061 -0.000029 0.000007 19 O 0.000608 0.032076 -0.005921 0.005759 -0.000032 -0.000284 20 O 0.000681 -0.152518 -0.024749 -0.018494 0.001906 0.001008 21 O 0.000720 -0.002168 -0.001343 0.003337 0.000137 -0.000093 22 O 0.000021 0.001529 0.000573 0.000384 -0.000453 -0.000043 23 H 0.000007 0.000471 0.000410 0.000009 0.000031 -0.000002 13 14 15 16 17 18 1 C -0.000561 -0.000210 -0.009377 -0.000930 -0.000695 0.002353 2 H -0.000115 -0.000460 -0.002077 -0.000171 -0.000099 0.000534 3 H -0.001032 -0.004096 -0.004748 -0.000475 0.000206 0.000493 4 H -0.000040 0.000992 0.007833 0.000920 -0.000645 -0.001063 5 C 0.001014 -0.000637 -0.037344 -0.012769 0.003523 0.005656 6 C 0.001979 0.002818 0.030703 0.008411 -0.004254 -0.002310 7 H 0.000094 -0.000785 -0.003040 -0.000270 -0.000106 -0.000002 8 C -0.017406 -0.001863 -0.013682 -0.003465 0.000818 0.000973 9 H 0.003130 0.003695 0.001844 0.000279 0.000071 -0.000564 10 H -0.002297 -0.003154 -0.003745 -0.000486 -0.000068 0.000061 11 C 0.004968 0.000239 -0.001061 -0.000069 0.000124 -0.000029 12 H 0.000291 0.002433 0.000029 0.000011 -0.000009 0.000007 13 H 0.007322 0.001472 0.000209 0.000010 0.000017 0.000012 14 H 0.001472 0.000378 0.000620 0.000022 0.000028 -0.000049 15 C 0.000209 0.000620 0.024047 0.005673 0.000754 -0.006393 16 H 0.000010 0.000022 0.005673 0.002147 -0.000236 -0.000930 17 H 0.000017 0.000028 0.000754 -0.000236 -0.000385 0.000243 18 H 0.000012 -0.000049 -0.006393 -0.000930 0.000243 0.000709 19 O -0.000559 -0.000501 0.003479 0.000598 -0.000012 -0.000666 20 O 0.002619 0.001470 0.008382 0.001739 -0.000307 -0.000439 21 O -0.000205 -0.000080 -0.000278 0.000223 0.000313 0.000124 22 O 0.000053 -0.000095 -0.001881 -0.000639 0.000202 -0.000038 23 H -0.000010 0.000016 0.000026 -0.000025 -0.000005 0.000072 19 20 21 22 23 1 C -0.006047 0.004332 0.000717 0.000553 0.000091 2 H 0.000029 -0.000536 0.000320 0.000085 -0.000006 3 H 0.000735 -0.009475 0.000786 0.000168 0.000049 4 H 0.004291 0.002487 -0.000445 -0.000037 -0.000041 5 C -0.006204 -0.011126 -0.002920 0.006161 -0.000621 6 C -0.019546 0.058556 0.002261 -0.007750 0.000439 7 H 0.000608 0.000681 0.000720 0.000021 0.000007 8 C 0.032076 -0.152518 -0.002168 0.001529 0.000471 9 H -0.005921 -0.024749 -0.001343 0.000573 0.000410 10 H 0.005759 -0.018494 0.003337 0.000384 0.000009 11 C -0.000032 0.001906 0.000137 -0.000453 0.000031 12 H -0.000284 0.001008 -0.000093 -0.000043 -0.000002 13 H -0.000559 0.002619 -0.000205 0.000053 -0.000010 14 H -0.000501 0.001470 -0.000080 -0.000095 0.000016 15 C 0.003479 0.008382 -0.000278 -0.001881 0.000026 16 H 0.000598 0.001739 0.000223 -0.000639 -0.000025 17 H -0.000012 -0.000307 0.000313 0.000202 -0.000005 18 H -0.000666 -0.000439 0.000124 -0.000038 0.000072 19 O 0.064827 -0.031015 0.001144 0.000232 0.000028 20 O -0.031015 0.519862 -0.002375 -0.000240 -0.000988 21 O 0.001144 -0.002375 0.003750 -0.000438 0.000025 22 O 0.000232 -0.000240 -0.000438 0.006216 0.000277 23 H 0.000028 -0.000988 0.000025 0.000277 -0.000444 Mulliken charges and spin densities: 1 2 1 C -1.501723 0.001796 2 H 0.273998 -0.000142 3 H 0.401384 0.004915 4 H 0.144037 0.002248 5 C 2.479601 0.043613 6 C 0.229496 -0.051746 7 H 0.477133 0.028205 8 C -0.338226 0.645016 9 H 0.475982 -0.119201 10 H 0.455808 0.005391 11 C -1.086177 0.015472 12 H 0.191564 0.021472 13 H 0.200887 0.000967 14 H 0.366140 0.002255 15 C -1.553514 -0.000025 16 H 0.296990 -0.000431 17 H 0.271840 -0.000522 18 H 0.228345 -0.001246 19 O -0.614867 0.043021 20 O -0.601251 0.350781 21 O -0.618112 0.003512 22 O -0.441644 0.004842 23 H 0.262308 -0.000191 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.682303 0.008817 5 C 2.479601 0.043613 6 C 0.706628 -0.023541 8 C 0.117582 0.650407 11 C -0.327587 0.040165 15 C -0.756338 -0.002224 19 O -0.614867 0.043021 20 O -0.125268 0.231580 21 O -0.618112 0.003512 22 O -0.179337 0.004651 APT charges: 1 1 C -2.445643 2 H 0.645416 3 H 0.578940 4 H 0.741751 5 C 1.723631 6 C -0.237129 7 H 0.697144 8 C -0.314067 9 H 0.455700 10 H 0.885914 11 C -2.477644 12 H 0.725821 13 H 0.829870 14 H 0.453290 15 C -2.596372 16 H 0.496571 17 H 0.651353 18 H 0.794141 19 O -0.354984 20 O -0.661316 21 O -0.387409 22 O -0.731079 23 H 0.526101 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.479537 5 C 1.723631 6 C 0.460015 8 C 0.571847 11 C -0.468663 15 C -0.654307 19 O -0.354984 20 O -0.205616 21 O -0.387409 22 O -0.204978 Electronic spatial extent (au): = 1428.4793 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8517 Y= -2.2944 Z= -2.4913 Tot= 3.4923 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.0471 YY= -67.7762 ZZ= -64.6260 XY= 0.4551 XZ= -0.1287 YZ= 4.2396 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.4360 YY= -5.2931 ZZ= -2.1429 XY= 0.4551 XZ= -0.1287 YZ= 4.2396 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.2676 YYY= -10.6351 ZZZ= -3.7950 XYY= -2.8882 XXY= 3.9134 XXZ= 3.3151 XZZ= -0.5446 YZZ= 7.2186 YYZ= 5.6105 XYZ= -2.6950 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -780.8424 YYYY= -689.2237 ZZZZ= -377.3981 XXXY= -0.6726 XXXZ= 1.6807 YYYX= 3.3075 YYYZ= -1.7851 ZZZX= -4.2075 ZZZY= 7.9452 XXYY= -234.3647 XXZZ= -194.3507 YYZZ= -172.4648 XXYZ= -1.9207 YYXZ= -6.3071 ZZXY= -2.3017 N-N= 6.271900021053D+02 E-N=-2.511906854511D+03 KE= 5.336569537647D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 111.065 1.407 100.578 -4.087 -0.703 113.608 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00092 -1.03522 -0.36939 -0.34531 2 H(1) -0.00003 -0.13215 -0.04716 -0.04408 3 H(1) -0.00004 -0.16071 -0.05734 -0.05361 4 H(1) 0.00034 1.52318 0.54351 0.50808 5 C(13) 0.00310 3.49041 1.24546 1.16428 6 C(13) -0.00509 -5.72489 -2.04278 -1.90962 7 H(1) 0.01331 59.51056 21.23485 19.85058 8 C(13) 0.07616 85.62399 30.55277 28.56109 9 H(1) -0.02221 -99.25526 -35.41674 -33.10799 10 H(1) -0.00368 -16.45664 -5.87214 -5.48934 11 C(13) -0.00915 -10.28360 -3.66944 -3.43024 12 H(1) 0.01849 82.62905 29.48410 27.56208 13 H(1) 0.00302 13.49464 4.81522 4.50133 14 H(1) 0.00311 13.91193 4.96412 4.64052 15 C(13) -0.00086 -0.96896 -0.34575 -0.32321 16 H(1) 0.00005 0.24498 0.08742 0.08172 17 H(1) -0.00019 -0.86891 -0.31005 -0.28984 18 H(1) 0.00022 0.97288 0.34715 0.32452 19 O(17) 0.01420 -8.60564 -3.07071 -2.87053 20 O(17) 0.03322 -20.13883 -7.18604 -6.71759 21 O(17) 0.00092 -0.55751 -0.19893 -0.18597 22 O(17) 0.00035 -0.21190 -0.07561 -0.07068 23 H(1) -0.00005 -0.21147 -0.07546 -0.07054 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.002725 0.003540 -0.000814 2 Atom -0.001496 0.000926 0.000570 3 Atom -0.004734 0.006544 -0.001811 4 Atom -0.000360 0.001576 -0.001217 5 Atom 0.012274 -0.013250 0.000975 6 Atom -0.008744 -0.007638 0.016382 7 Atom -0.002047 -0.004962 0.007009 8 Atom -0.295996 -0.147571 0.443567 9 Atom -0.006686 -0.062903 0.069589 10 Atom -0.035681 0.034447 0.001234 11 Atom 0.003199 -0.010964 0.007765 12 Atom 0.001183 -0.003741 0.002558 13 Atom 0.011510 -0.004497 -0.007013 14 Atom -0.004575 0.006130 -0.001555 15 Atom 0.002842 -0.002954 0.000113 16 Atom 0.002919 -0.001816 -0.001103 17 Atom 0.001741 -0.002002 0.000261 18 Atom 0.002864 -0.002051 -0.000813 19 Atom 0.030316 0.046057 -0.076374 20 Atom 0.037984 -0.148229 0.110246 21 Atom 0.012223 0.006969 -0.019192 22 Atom -0.011081 -0.006609 0.017690 23 Atom 0.001074 0.003614 -0.004689 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.003251 0.001730 0.004209 2 Atom 0.002112 0.001358 0.002982 3 Atom 0.002755 -0.000517 0.004919 4 Atom 0.003154 0.001257 0.002120 5 Atom 0.026439 -0.022882 -0.021031 6 Atom -0.000462 0.006764 -0.019937 7 Atom -0.000795 0.005504 0.002112 8 Atom 0.135941 -0.255546 -0.432845 9 Atom 0.071983 -0.128318 -0.094918 10 Atom 0.029020 0.000150 0.017331 11 Atom -0.005967 -0.020558 0.003062 12 Atom -0.002459 -0.007937 -0.000270 13 Atom -0.006744 -0.000415 -0.000809 14 Atom -0.005811 -0.003904 0.007038 15 Atom 0.000292 0.003104 -0.000267 16 Atom -0.001602 0.001800 -0.001049 17 Atom 0.000492 0.002454 0.000006 18 Atom 0.000922 0.001897 0.000261 19 Atom 0.235331 -0.133576 -0.097226 20 Atom 0.749216 -0.893700 -0.804403 21 Atom -0.026545 0.004544 -0.004894 22 Atom -0.007008 0.012187 -0.017931 23 Atom -0.004885 -0.001633 -0.000440 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0041 -0.552 -0.197 -0.184 0.9079 -0.4157 0.0544 1 C(13) Bbb -0.0033 -0.446 -0.159 -0.149 -0.2448 -0.4201 0.8739 Bcc 0.0074 0.997 0.356 0.333 0.3404 0.8066 0.4831 Baa -0.0028 -1.495 -0.534 -0.499 0.7436 -0.6204 0.2492 2 H(1) Bbb -0.0019 -1.023 -0.365 -0.341 -0.5566 -0.3679 0.7449 Bcc 0.0047 2.519 0.899 0.840 0.3705 0.6926 0.6189 Baa -0.0063 -3.352 -1.196 -1.118 0.7978 -0.3575 0.4854 3 H(1) Bbb -0.0029 -1.556 -0.555 -0.519 -0.5801 -0.2363 0.7795 Bcc 0.0092 4.908 1.751 1.637 0.1639 0.9035 0.3959 Baa -0.0028 -1.485 -0.530 -0.495 0.6721 -0.6545 0.3463 4 H(1) Bbb -0.0021 -1.125 -0.401 -0.375 -0.5049 -0.0630 0.8609 Bcc 0.0049 2.610 0.931 0.871 0.5416 0.7534 0.3728 Baa -0.0317 -4.253 -1.518 -1.419 -0.3678 0.8776 0.3074 5 C(13) Bbb -0.0169 -2.273 -0.811 -0.758 0.6235 -0.0125 0.7817 Bcc 0.0486 6.526 2.329 2.177 0.6899 0.4791 -0.5427 Baa -0.0197 -2.649 -0.945 -0.884 -0.2754 0.8189 0.5035 6 C(13) Bbb -0.0089 -1.196 -0.427 -0.399 0.9476 0.3195 -0.0015 Bcc 0.0287 3.845 1.372 1.283 0.1622 -0.4767 0.8640 Baa -0.0065 -3.478 -1.241 -1.160 0.5590 0.7539 -0.3452 7 H(1) Bbb -0.0033 -1.739 -0.620 -0.580 0.7186 -0.6482 -0.2519 Bcc 0.0098 5.217 1.861 1.740 0.4136 0.1072 0.9041 Baa -0.3769 -50.576 -18.047 -16.870 -0.6408 0.7432 0.1925 8 C(13) Bbb -0.3752 -50.345 -17.964 -16.793 0.7200 0.4949 0.4864 Bcc 0.7521 100.921 36.011 33.664 -0.2662 -0.4503 0.8523 Baa -0.1138 -60.727 -21.669 -20.256 -0.2946 0.9171 0.2685 9 H(1) Bbb -0.1023 -54.609 -19.486 -18.215 0.7809 0.0691 0.6209 Bcc 0.2162 115.336 41.155 38.472 -0.5509 -0.3926 0.7365 Baa -0.0469 -25.002 -8.921 -8.340 0.9255 -0.3572 0.1258 10 H(1) Bbb -0.0035 -1.878 -0.670 -0.627 -0.2265 -0.2559 0.9398 Bcc 0.0504 26.880 9.592 8.966 0.3035 0.8983 0.3177 Baa -0.0165 -2.209 -0.788 -0.737 0.7036 0.4637 0.5384 11 C(13) Bbb -0.0107 -1.440 -0.514 -0.480 -0.2505 0.8710 -0.4226 Bcc 0.0272 3.650 1.302 1.217 -0.6649 0.1625 0.7290 Baa -0.0073 -3.877 -1.383 -1.293 0.6643 0.5056 0.5506 12 H(1) Bbb -0.0027 -1.456 -0.520 -0.486 -0.3064 0.8560 -0.4163 Bcc 0.0100 5.333 1.903 1.779 -0.6818 0.1078 0.7236 Baa -0.0079 -4.209 -1.502 -1.404 0.2423 0.6529 0.7176 13 H(1) Bbb -0.0061 -3.246 -1.158 -1.083 -0.2425 -0.6754 0.6964 Bcc 0.0140 7.455 2.660 2.487 0.9394 -0.3428 -0.0054 Baa -0.0074 -3.960 -1.413 -1.321 0.9094 0.2008 0.3642 14 H(1) Bbb -0.0057 -3.017 -1.076 -1.006 -0.1932 -0.5716 0.7975 Bcc 0.0131 6.976 2.489 2.327 -0.3683 0.7956 0.4810 Baa -0.0031 -0.413 -0.148 -0.138 -0.1801 0.9502 0.2544 15 C(13) Bbb -0.0018 -0.240 -0.086 -0.080 -0.5156 -0.3115 0.7982 Bcc 0.0049 0.653 0.233 0.218 0.8377 0.0126 0.5460 Baa -0.0026 -1.381 -0.493 -0.461 0.0854 0.8597 0.5035 16 H(1) Bbb -0.0016 -0.855 -0.305 -0.285 -0.4596 -0.4144 0.7855 Bcc 0.0042 2.237 0.798 0.746 0.8840 -0.2985 0.3597 Baa -0.0022 -1.156 -0.413 -0.386 -0.3064 0.9008 0.3075 17 H(1) Bbb -0.0014 -0.760 -0.271 -0.254 -0.5111 -0.4283 0.7452 Bcc 0.0036 1.917 0.684 0.639 0.8030 0.0712 0.5917 Baa -0.0022 -1.188 -0.424 -0.396 -0.2180 0.9693 0.1138 18 H(1) Bbb -0.0016 -0.850 -0.303 -0.284 -0.3517 -0.1868 0.9173 Bcc 0.0038 2.039 0.727 0.680 0.9104 0.1599 0.3816 Baa -0.2078 15.039 5.366 5.017 0.7505 -0.5630 0.3461 19 O(17) Bbb -0.1300 9.406 3.356 3.137 -0.0202 0.5039 0.8635 Bcc 0.3378 -24.445 -8.723 -8.154 0.6606 0.6550 -0.3668 Baa -0.8359 60.485 21.583 20.176 0.2239 0.6280 0.7454 20 O(17) Bbb -0.8071 58.403 20.840 19.481 0.7774 -0.5763 0.2520 Bcc 1.6430 -118.889 -42.422 -39.657 -0.5878 -0.5230 0.6172 Baa -0.0201 1.454 0.519 0.485 0.0401 0.2158 0.9756 21 O(17) Bbb -0.0170 1.228 0.438 0.410 0.6767 0.7125 -0.1854 Bcc 0.0371 -2.682 -0.957 -0.894 0.7351 -0.6677 0.1175 Baa -0.0164 1.187 0.424 0.396 0.5083 0.8237 0.2515 22 O(17) Bbb -0.0154 1.114 0.398 0.372 0.8029 -0.3477 -0.4842 Bcc 0.0318 -2.301 -0.821 -0.768 0.3114 -0.4480 0.8381 Baa -0.0056 -2.973 -1.061 -0.992 0.4048 0.2573 0.8775 23 H(1) Bbb -0.0019 -0.990 -0.353 -0.330 0.6745 0.5639 -0.4765 Bcc 0.0074 3.963 1.414 1.322 -0.6174 0.7847 0.0547 --------------------------------------------------------------------------------- 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 -0.000327805 0.001119026 -0.000375713 2 1 -0.000301940 0.001301058 0.003583677 3 1 -0.002396126 0.001735237 -0.001218095 4 1 0.002610295 0.002638484 -0.001239239 5 6 0.000742981 0.001863725 0.006788978 6 6 -0.003571423 0.004387731 0.000911103 7 1 0.000125968 0.000046143 0.003646951 8 6 0.000267679 0.000682206 -0.005044059 9 1 -0.008948715 -0.005302348 0.006833276 10 1 -0.001442182 -0.003602468 -0.000654899 11 6 -0.000148900 0.000044817 0.000097135 12 1 -0.002436528 -0.001185672 0.003853474 13 1 -0.003584654 0.000471901 -0.002393137 14 1 0.000165930 0.003588559 0.000919855 15 6 0.001512151 -0.000219752 -0.000155333 16 1 0.001711072 -0.003146538 -0.000309384 17 1 0.000616397 0.000232491 0.003724173 18 1 0.003035169 0.002084634 -0.001255712 19 8 0.012922687 -0.006792925 -0.002146120 20 8 -0.004720543 0.009767386 -0.014985323 21 8 0.004305192 -0.001733930 0.014886793 22 8 -0.007745708 -0.013374951 -0.009225070 23 1 0.007609003 0.005395185 -0.006243329 ------------------------------------------------------------------- Cartesian Forces: Max 0.014985323 RMS 0.004944500 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017377704 RMS 0.003860543 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 --- -0.19202 0.00113 0.00164 0.00226 0.00664 Eigenvalues --- 0.01169 0.01463 0.02506 0.02686 0.03533 Eigenvalues --- 0.04203 0.04293 0.04366 0.04444 0.04614 Eigenvalues --- 0.04923 0.05508 0.05731 0.06568 0.06806 Eigenvalues --- 0.07834 0.08477 0.09676 0.11553 0.11871 Eigenvalues --- 0.12081 0.12388 0.13432 0.14200 0.14347 Eigenvalues --- 0.14656 0.14851 0.15664 0.16896 0.18171 Eigenvalues --- 0.18567 0.20112 0.21822 0.22798 0.24751 Eigenvalues --- 0.25799 0.27712 0.28676 0.29127 0.30733 Eigenvalues --- 0.31135 0.31674 0.32642 0.32845 0.33013 Eigenvalues --- 0.33221 0.33251 0.33407 0.33672 0.33783 Eigenvalues --- 0.34205 0.34670 0.34848 0.43614 0.46272 Eigenvalues --- 0.51371 0.62190 1.19618 Eigenvectors required to have negative eigenvalues: R13 R20 A14 A34 A11 1 0.93399 -0.14238 -0.10935 -0.09337 -0.08328 D39 D17 D46 A16 D35 1 0.07543 -0.06517 -0.06480 0.06341 -0.06057 RFO step: Lambda0=4.343066914D-04 Lambda=-4.64777175D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03000346 RMS(Int)= 0.00014320 Iteration 2 RMS(Cart)= 0.00022353 RMS(Int)= 0.00003215 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00003215 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07139 -0.00376 0.00000 -0.01150 -0.01150 2.05989 R2 2.06057 -0.00306 0.00000 -0.00973 -0.00973 2.05085 R3 2.06924 -0.00388 0.00000 -0.01107 -0.01107 2.05817 R4 2.89305 -0.00674 0.00000 -0.01787 -0.01787 2.87518 R5 2.97517 -0.00806 0.00000 -0.01825 -0.01825 2.95691 R6 2.89126 -0.00719 0.00000 -0.02130 -0.02130 2.86996 R7 2.74959 -0.01049 0.00000 -0.03357 -0.03357 2.71602 R8 2.08011 -0.00353 0.00000 -0.01084 -0.01084 2.06927 R9 2.86635 -0.00783 0.00000 -0.01898 -0.01898 2.84737 R10 2.71849 -0.01054 0.00000 -0.03211 -0.03211 2.68638 R11 2.06090 -0.00389 0.00000 -0.01033 -0.01033 2.05057 R12 2.85398 -0.00696 0.00000 -0.01460 -0.01460 2.83938 R13 2.22724 -0.01243 0.00000 0.03014 0.03014 2.25738 R14 2.08302 -0.00462 0.00000 -0.01456 -0.01456 2.06846 R15 2.07032 -0.00430 0.00000 -0.01269 -0.01269 2.05762 R16 2.06813 -0.00358 0.00000 -0.01122 -0.01122 2.05691 R17 2.06388 -0.00348 0.00000 -0.00975 -0.00975 2.05413 R18 2.07014 -0.00374 0.00000 -0.01139 -0.01139 2.05876 R19 2.06815 -0.00384 0.00000 -0.01090 -0.01090 2.05725 R20 2.69197 -0.01651 0.00000 -0.07029 -0.07029 2.62167 R21 2.75059 -0.01738 0.00000 -0.06364 -0.06364 2.68694 R22 1.85484 -0.01115 0.00000 -0.02480 -0.02480 1.83005 A1 1.90234 0.00074 0.00000 0.00201 0.00200 1.90434 A2 1.88909 0.00061 0.00000 0.00317 0.00317 1.89226 A3 1.92266 -0.00066 0.00000 -0.00363 -0.00364 1.91903 A4 1.87985 0.00077 0.00000 0.00311 0.00311 1.88296 A5 1.96063 -0.00106 0.00000 -0.00425 -0.00426 1.95637 A6 1.90750 -0.00031 0.00000 0.00002 0.00002 1.90752 A7 1.97425 -0.00156 0.00000 -0.00949 -0.00951 1.96474 A8 1.93063 0.00130 0.00000 0.00140 0.00132 1.93196 A9 1.94319 -0.00010 0.00000 0.00246 0.00246 1.94564 A10 1.95000 -0.00026 0.00000 -0.00592 -0.00596 1.94404 A11 1.83918 0.00110 0.00000 0.00490 0.00493 1.84411 A12 1.81855 -0.00042 0.00000 0.00834 0.00834 1.82689 A13 1.87684 0.00054 0.00000 -0.00543 -0.00556 1.87128 A14 1.98563 -0.00250 0.00000 -0.01621 -0.01627 1.96936 A15 1.92411 0.00095 0.00000 0.00809 0.00814 1.93225 A16 1.93567 0.00017 0.00000 -0.00295 -0.00312 1.93255 A17 1.78123 0.00009 0.00000 0.01004 0.01004 1.79127 A18 1.94832 0.00104 0.00000 0.00880 0.00885 1.95716 A19 1.95407 0.00088 0.00000 0.00115 0.00106 1.95513 A20 2.08535 -0.00241 0.00000 -0.01403 -0.01410 2.07125 A21 2.00171 0.00145 0.00000 -0.00122 -0.00130 2.00041 A22 1.91950 -0.00095 0.00000 -0.00384 -0.00385 1.91565 A23 1.93771 -0.00028 0.00000 0.00016 0.00016 1.93786 A24 1.97557 -0.00113 0.00000 -0.00685 -0.00687 1.96870 A25 1.86808 0.00086 0.00000 0.00642 0.00642 1.87450 A26 1.87164 0.00087 0.00000 0.00238 0.00236 1.87399 A27 1.88704 0.00080 0.00000 0.00262 0.00262 1.88966 A28 1.95607 -0.00102 0.00000 -0.00445 -0.00446 1.95161 A29 1.91545 -0.00053 0.00000 -0.00214 -0.00214 1.91331 A30 1.91353 -0.00054 0.00000 -0.00034 -0.00034 1.91319 A31 1.88042 0.00078 0.00000 0.00229 0.00228 1.88270 A32 1.90405 0.00081 0.00000 0.00226 0.00226 1.90630 A33 1.89307 0.00057 0.00000 0.00266 0.00266 1.89573 A34 1.91679 -0.00280 0.00000 0.00477 0.00477 1.92155 A35 1.76413 -0.00136 0.00000 0.00751 0.00751 1.77164 A36 1.92711 -0.00373 0.00000 0.00328 0.00328 1.93039 A37 1.78683 -0.00163 0.00000 0.01367 0.01367 1.80050 D1 -1.04538 0.00040 0.00000 0.01454 0.01454 -1.03084 D2 1.15726 -0.00011 0.00000 0.00036 0.00036 1.15762 D3 -3.11259 0.00011 0.00000 0.01296 0.01296 -3.09963 D4 1.07898 0.00015 0.00000 0.01163 0.01163 1.09061 D5 -3.00157 -0.00036 0.00000 -0.00255 -0.00255 -3.00412 D6 -0.98823 -0.00014 0.00000 0.01005 0.01005 -0.97818 D7 -3.11879 0.00024 0.00000 0.01284 0.01284 -3.10595 D8 -0.91615 -0.00027 0.00000 -0.00134 -0.00134 -0.91749 D9 1.09718 -0.00005 0.00000 0.01126 0.01126 1.10844 D10 0.95892 -0.00033 0.00000 -0.02917 -0.02910 0.92982 D11 -1.19191 0.00072 0.00000 -0.01061 -0.01063 -1.20254 D12 2.88730 0.00050 0.00000 -0.01639 -0.01636 2.87094 D13 -1.23335 -0.00063 0.00000 -0.01870 -0.01869 -1.25204 D14 2.89900 0.00041 0.00000 -0.00015 -0.00022 2.89878 D15 0.69503 0.00020 0.00000 -0.00593 -0.00595 0.68908 D16 3.08560 -0.00062 0.00000 -0.02841 -0.02837 3.05722 D17 0.93476 0.00042 0.00000 -0.00985 -0.00990 0.92486 D18 -1.26921 0.00021 0.00000 -0.01563 -0.01563 -1.28484 D19 3.07258 0.00050 0.00000 0.00241 0.00242 3.07500 D20 -1.12207 0.00046 0.00000 0.00098 0.00100 -1.12107 D21 0.95553 0.00052 0.00000 0.00274 0.00275 0.95828 D22 -0.99449 -0.00075 0.00000 -0.01362 -0.01363 -1.00812 D23 1.09405 -0.00078 0.00000 -0.01505 -0.01505 1.07900 D24 -3.11154 -0.00073 0.00000 -0.01330 -0.01330 -3.12484 D25 0.98263 0.00019 0.00000 -0.00603 -0.00604 0.97659 D26 3.07117 0.00016 0.00000 -0.00746 -0.00747 3.06370 D27 -1.13442 0.00021 0.00000 -0.00570 -0.00572 -1.14014 D28 0.96258 -0.00045 0.00000 -0.00384 -0.00384 0.95874 D29 -1.18408 0.00080 0.00000 0.00316 0.00317 -1.18091 D30 3.04402 0.00080 0.00000 0.00400 0.00398 3.04800 D31 -2.22607 -0.00037 0.00000 -0.02017 -0.02013 -2.24619 D32 1.64530 -0.00098 0.00000 -0.00226 -0.00223 1.64307 D33 1.93872 0.00058 0.00000 0.00074 0.00072 1.93944 D34 -0.47309 -0.00003 0.00000 0.01864 0.01861 -0.45448 D35 -0.03489 -0.00024 0.00000 -0.01494 -0.01495 -0.04984 D36 -2.44670 -0.00085 0.00000 0.00296 0.00294 -2.44376 D37 1.38653 -0.00118 0.00000 -0.01351 -0.01351 1.37302 D38 -2.90654 -0.00014 0.00000 -0.01146 -0.01146 -2.91800 D39 -0.83825 0.00058 0.00000 -0.00518 -0.00518 -0.84343 D40 1.23155 0.00000 0.00000 -0.00618 -0.00616 1.22540 D41 -2.98743 0.00029 0.00000 -0.00057 -0.00056 -2.98799 D42 -0.86143 0.00031 0.00000 -0.00195 -0.00194 -0.86337 D43 -1.16154 -0.00035 0.00000 0.01145 0.01145 -1.15009 D44 0.90266 -0.00006 0.00000 0.01707 0.01705 0.91971 D45 3.02866 -0.00004 0.00000 0.01569 0.01566 3.04433 D46 0.87012 -0.00025 0.00000 -0.00589 -0.00589 0.86423 D47 -1.12378 0.00162 0.00000 0.01785 0.01785 -1.10593 Item Value Threshold Converged? Maximum Force 0.017378 0.000450 NO RMS Force 0.003861 0.000300 NO Maximum Displacement 0.106089 0.001800 NO RMS Displacement 0.029981 0.001200 NO Predicted change in Energy=-2.156945D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.463941 -2.054451 -0.475455 2 1 0 -0.366189 -2.218267 -1.548680 3 1 0 0.457460 -2.351952 0.014754 4 1 0 -1.263107 -2.692850 -0.101290 5 6 0 -0.813440 -0.599102 -0.202110 6 6 0 0.263601 0.391507 -0.756236 7 1 0 0.410435 0.151809 -1.814549 8 6 0 1.568342 0.316063 -0.006369 9 1 0 1.101184 -0.190922 1.139663 10 1 0 1.907744 1.294031 0.318997 11 6 0 2.653203 -0.578836 -0.535371 12 1 0 3.060805 -0.159132 -1.460478 13 1 0 3.474352 -0.659471 0.175122 14 1 0 2.298650 -1.582577 -0.762441 15 6 0 -2.196155 -0.269663 -0.736966 16 1 0 -2.491937 0.747469 -0.492999 17 1 0 -2.201879 -0.368373 -1.821917 18 1 0 -2.924002 -0.964164 -0.320949 19 8 0 -0.895771 -0.333589 1.208009 20 8 0 0.282213 -0.714101 1.834306 21 8 0 -0.249925 1.716157 -0.805836 22 8 0 -0.229266 2.309504 0.486148 23 1 0 -0.836179 1.751874 0.994615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090048 0.000000 3 H 1.085261 1.772173 0.000000 4 H 1.089137 1.767662 1.757847 0.000000 5 C 1.521482 2.152900 2.175937 2.143862 0.000000 6 C 2.567268 2.799200 2.856322 3.503291 1.564730 7 H 2.724938 2.508205 3.101191 3.718613 2.159096 8 C 3.157459 3.541746 2.890123 4.132756 2.559048 9 H 2.920780 3.672941 2.519891 3.659163 2.373342 10 H 4.179518 4.582055 3.935617 5.111375 3.355645 11 C 3.449292 3.582075 2.875390 4.471573 3.482685 12 H 4.121448 3.999013 3.709741 5.192623 4.097174 13 H 4.228400 4.488997 3.462925 5.162804 4.304777 14 H 2.817256 2.850200 2.141484 3.788924 3.311540 15 C 2.500884 2.793691 3.455819 2.673293 1.518717 16 H 3.458877 3.798533 4.308499 3.674132 2.171455 17 H 2.770605 2.620406 3.792101 3.040566 2.145873 18 H 2.695273 3.102016 3.670549 2.407317 2.145195 19 O 2.445790 3.381094 2.707190 2.723106 1.437258 20 O 2.772774 3.758661 2.454391 3.170172 2.315313 21 O 3.791100 4.005625 4.209902 4.578457 2.458142 22 O 4.474802 4.965882 4.735291 5.141737 3.045481 23 H 4.097288 4.738276 4.413050 4.597699 2.638135 6 7 8 9 10 6 C 0.000000 7 H 1.095008 0.000000 8 C 1.506765 2.153427 0.000000 9 H 2.152951 3.053190 1.337408 0.000000 10 H 2.161916 2.845808 1.085116 1.878594 0.000000 11 C 2.588541 2.683310 1.502536 2.316243 2.189357 12 H 2.936581 2.691935 2.137215 3.256049 2.570557 13 H 3.504412 3.742266 2.148832 2.604189 2.508212 14 H 2.835219 2.771350 2.170214 2.643601 3.097932 15 C 2.547139 2.851865 3.879212 3.794784 4.516878 16 H 2.790876 3.244236 4.112029 4.056683 4.507245 17 H 2.791359 2.663612 4.240193 4.439895 4.923018 18 H 3.491150 3.820302 4.681783 4.351254 5.371661 19 O 2.393358 3.328309 2.822873 2.003211 3.361426 20 O 2.816669 3.752384 2.470516 1.194554 2.995181 21 O 1.421572 1.975035 2.430125 3.040956 2.469611 22 O 2.337766 3.218396 2.729061 2.906770 2.371906 23 H 2.474993 3.464918 2.974095 2.747521 2.862726 11 12 13 14 15 11 C 0.000000 12 H 1.094583 0.000000 13 H 1.088847 1.759701 0.000000 14 H 1.088468 1.759070 1.764490 0.000000 15 C 4.863385 5.307666 5.756605 4.682699 0.000000 16 H 5.313506 5.708842 6.166235 5.333988 1.086998 17 H 5.027059 5.279230 6.024326 4.780329 1.089447 18 H 5.594611 6.145284 6.424784 5.277636 1.088652 19 O 3.961659 4.775536 4.502336 3.955625 2.340516 20 O 3.354887 4.345591 3.598003 3.400495 3.598788 21 O 3.710566 3.860854 4.525055 4.168784 2.781374 22 O 4.206500 4.550614 4.756925 4.805999 3.466521 23 H 4.466415 4.986573 5.006678 4.902342 2.989067 16 17 18 19 20 16 H 0.000000 17 H 1.759334 0.000000 18 H 1.773688 1.768993 0.000000 19 O 2.570964 3.299633 2.617070 0.000000 20 O 3.904925 4.433758 3.871365 1.387330 0.000000 21 O 2.462284 3.031140 3.817058 2.945191 3.627627 22 O 2.918624 4.048382 4.316239 2.819797 3.349826 23 H 2.441998 3.780665 3.669683 2.097199 2.834945 21 22 23 21 O 0.000000 22 O 1.421869 0.000000 23 H 1.893831 0.968419 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 -0.379935 -2.063868 -0.496184 2 1 0 -0.275958 -2.211631 -1.571153 3 1 0 0.552925 -2.329196 -0.009190 4 1 0 -1.152439 -2.738274 -0.129259 5 6 0 -0.788077 -0.627021 -0.206703 6 6 0 0.247733 0.412554 -0.749619 7 1 0 0.403834 0.190801 -1.810515 8 6 0 1.554696 0.381743 -0.000458 9 1 0 1.108840 -0.156492 1.139794 10 1 0 1.854263 1.368988 0.335821 11 6 0 2.674788 -0.462485 -0.539240 12 1 0 3.064745 -0.016327 -1.459561 13 1 0 3.498754 -0.517655 0.170425 14 1 0 2.361158 -1.477188 -0.777519 15 6 0 -2.183182 -0.347994 -0.738049 16 1 0 -2.519890 0.653529 -0.482815 17 1 0 -2.185239 -0.434774 -1.824032 18 1 0 -2.882136 -1.076026 -0.329889 19 8 0 -0.880665 -0.380775 1.206273 20 8 0 0.311977 -0.720150 1.828458 21 8 0 -0.319102 1.715761 -0.784541 22 8 0 -0.322115 2.295043 0.513972 23 1 0 -0.905757 1.707635 1.016116 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4118686 1.3346923 1.0387723 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 633.8918210353 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 = 633.8747735549 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.71D-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-ts08.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999771 -0.004571 0.000179 -0.020914 Ang= -2.45 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7582 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) = -537.137788050 A.U. after 15 cycles NFock= 15 Conv=0.80D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7581 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7581, after 0.7500 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 -0.000037008 -0.000091883 -0.000077759 2 1 0.000066993 0.000019943 0.000014231 3 1 -0.000086580 -0.000072051 -0.000028874 4 1 -0.000048448 -0.000002357 -0.000040238 5 6 -0.000163549 -0.000101703 -0.000268685 6 6 0.000039565 -0.000076802 -0.000439972 7 1 0.000056451 -0.000155793 0.000054229 8 6 0.000285032 0.000208207 -0.000088873 9 1 0.000212660 0.000088218 0.000159277 10 1 0.000022783 0.000097744 -0.000212374 11 6 0.000169243 0.000087068 -0.000204302 12 1 0.000051229 -0.000017554 -0.000028772 13 1 -0.000001701 -0.000038867 0.000045266 14 1 0.000013618 0.000009479 -0.000021849 15 6 -0.000115272 0.000017382 -0.000054035 16 1 -0.000025952 -0.000004726 0.000045273 17 1 0.000021628 0.000046610 -0.000005663 18 1 -0.000017912 -0.000020909 -0.000026291 19 8 -0.000848879 0.000403725 -0.000157998 20 8 0.000542796 -0.000760251 0.001321881 21 8 -0.000021594 -0.000323110 -0.001418369 22 8 0.000107525 0.000851736 0.001149317 23 1 -0.000222629 -0.000164106 0.000284580 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418369 RMS 0.000353353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002524237 RMS 0.000458652 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 --- -0.18986 0.00113 0.00148 0.00183 0.00583 Eigenvalues --- 0.01148 0.01417 0.02487 0.02655 0.03521 Eigenvalues --- 0.04188 0.04293 0.04360 0.04443 0.04614 Eigenvalues --- 0.04907 0.05508 0.05725 0.06567 0.06805 Eigenvalues --- 0.07842 0.08476 0.09676 0.11552 0.11870 Eigenvalues --- 0.12081 0.12388 0.13435 0.14200 0.14347 Eigenvalues --- 0.14655 0.14853 0.15663 0.16896 0.18214 Eigenvalues --- 0.18778 0.20118 0.22017 0.22797 0.24840 Eigenvalues --- 0.25958 0.27712 0.28686 0.29135 0.31088 Eigenvalues --- 0.31270 0.31718 0.32629 0.32837 0.33015 Eigenvalues --- 0.33229 0.33249 0.33431 0.33655 0.33781 Eigenvalues --- 0.34226 0.34670 0.34842 0.43694 0.46482 Eigenvalues --- 0.51373 0.62231 1.20961 Eigenvectors required to have negative eigenvalues: R13 R20 A14 A34 A11 1 0.93632 -0.13472 -0.10626 -0.09116 -0.08265 D39 D17 D46 A16 D35 1 0.07452 -0.06500 -0.06382 0.06225 -0.06032 RFO step: Lambda0=4.607737329D-06 Lambda=-6.51610558D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01436131 RMS(Int)= 0.00012466 Iteration 2 RMS(Cart)= 0.00013696 RMS(Int)= 0.00000223 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000223 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05989 -0.00001 0.00000 -0.00010 -0.00010 2.05980 R2 2.05085 -0.00007 0.00000 0.00014 0.00014 2.05099 R3 2.05817 0.00002 0.00000 -0.00016 -0.00016 2.05801 R4 2.87518 0.00014 0.00000 0.00028 0.00028 2.87547 R5 2.95691 0.00096 0.00000 0.00107 0.00107 2.95798 R6 2.86996 0.00015 0.00000 0.00060 0.00060 2.87056 R7 2.71602 0.00125 0.00000 0.00140 0.00140 2.71742 R8 2.06927 -0.00001 0.00000 -0.00024 -0.00024 2.06903 R9 2.84737 0.00020 0.00000 0.00145 0.00145 2.84883 R10 2.68638 0.00039 0.00000 -0.00057 -0.00057 2.68581 R11 2.05057 0.00003 0.00000 0.00013 0.00013 2.05071 R12 2.83938 0.00022 0.00000 0.00082 0.00082 2.84020 R13 2.25738 0.00009 0.00000 0.00339 0.00339 2.26077 R14 2.06846 0.00004 0.00000 -0.00021 -0.00021 2.06825 R15 2.05762 0.00003 0.00000 0.00010 0.00010 2.05773 R16 2.05691 -0.00001 0.00000 0.00009 0.00009 2.05700 R17 2.05413 0.00001 0.00000 0.00006 0.00006 2.05419 R18 2.05876 0.00000 0.00000 -0.00014 -0.00014 2.05862 R19 2.05725 0.00002 0.00000 -0.00017 -0.00017 2.05709 R20 2.62167 0.00149 0.00000 0.00402 0.00402 2.62570 R21 2.68694 0.00159 0.00000 0.00692 0.00692 2.69387 R22 1.83005 0.00038 0.00000 0.00105 0.00105 1.83110 A1 1.90434 -0.00005 0.00000 -0.00077 -0.00077 1.90356 A2 1.89226 0.00001 0.00000 -0.00004 -0.00004 1.89222 A3 1.91903 -0.00003 0.00000 -0.00033 -0.00034 1.91869 A4 1.88296 -0.00003 0.00000 0.00069 0.00069 1.88364 A5 1.95637 0.00013 0.00000 -0.00100 -0.00100 1.95536 A6 1.90752 -0.00003 0.00000 0.00151 0.00151 1.90903 A7 1.96474 0.00005 0.00000 -0.00263 -0.00263 1.96211 A8 1.93196 0.00023 0.00000 0.00038 0.00037 1.93233 A9 1.94564 -0.00022 0.00000 0.00197 0.00197 1.94761 A10 1.94404 -0.00058 0.00000 -0.00175 -0.00175 1.94229 A11 1.84411 0.00082 0.00000 0.00287 0.00288 1.84699 A12 1.82689 -0.00032 0.00000 -0.00055 -0.00055 1.82634 A13 1.87128 -0.00040 0.00000 -0.00222 -0.00222 1.86906 A14 1.96936 0.00141 0.00000 0.00127 0.00127 1.97063 A15 1.93225 -0.00054 0.00000 0.00119 0.00119 1.93343 A16 1.93255 -0.00047 0.00000 -0.00253 -0.00253 1.93002 A17 1.79127 0.00027 0.00000 0.00190 0.00190 1.79317 A18 1.95716 -0.00040 0.00000 0.00025 0.00024 1.95741 A19 1.95513 -0.00008 0.00000 -0.00190 -0.00191 1.95322 A20 2.07125 0.00007 0.00000 -0.00247 -0.00247 2.06877 A21 2.00041 -0.00008 0.00000 -0.00102 -0.00104 1.99937 A22 1.91565 0.00008 0.00000 0.00020 0.00020 1.91584 A23 1.93786 -0.00003 0.00000 0.00046 0.00046 1.93832 A24 1.96870 0.00001 0.00000 -0.00144 -0.00144 1.96726 A25 1.87450 -0.00001 0.00000 0.00034 0.00034 1.87484 A26 1.87399 -0.00004 0.00000 0.00082 0.00082 1.87482 A27 1.88966 -0.00002 0.00000 -0.00030 -0.00030 1.88936 A28 1.95161 0.00000 0.00000 -0.00004 -0.00004 1.95157 A29 1.91331 -0.00002 0.00000 -0.00013 -0.00013 1.91318 A30 1.91319 0.00003 0.00000 0.00103 0.00103 1.91422 A31 1.88270 0.00000 0.00000 -0.00108 -0.00108 1.88162 A32 1.90630 -0.00002 0.00000 -0.00065 -0.00065 1.90566 A33 1.89573 0.00000 0.00000 0.00086 0.00086 1.89659 A34 1.92155 0.00252 0.00000 0.00208 0.00208 1.92363 A35 1.77164 0.00048 0.00000 -0.00265 -0.00265 1.76898 A36 1.93039 0.00030 0.00000 -0.00145 -0.00145 1.92894 A37 1.80050 0.00019 0.00000 0.00098 0.00098 1.80149 D1 -1.03084 0.00052 0.00000 0.02277 0.02277 -1.00806 D2 1.15762 -0.00003 0.00000 0.01877 0.01877 1.17638 D3 -3.09963 -0.00041 0.00000 0.01953 0.01953 -3.08010 D4 1.09061 0.00052 0.00000 0.02088 0.02088 1.11149 D5 -3.00412 -0.00002 0.00000 0.01687 0.01687 -2.98725 D6 -0.97818 -0.00041 0.00000 0.01763 0.01763 -0.96055 D7 -3.10595 0.00054 0.00000 0.02210 0.02210 -3.08385 D8 -0.91749 -0.00001 0.00000 0.01809 0.01809 -0.89940 D9 1.10844 -0.00039 0.00000 0.01886 0.01886 1.12730 D10 0.92982 -0.00007 0.00000 -0.01637 -0.01637 0.91345 D11 -1.20254 -0.00009 0.00000 -0.01247 -0.01246 -1.21501 D12 2.87094 -0.00023 0.00000 -0.01475 -0.01475 2.85620 D13 -1.25204 0.00003 0.00000 -0.01349 -0.01349 -1.26553 D14 2.89878 0.00001 0.00000 -0.00958 -0.00958 2.88920 D15 0.68908 -0.00012 0.00000 -0.01186 -0.01187 0.67721 D16 3.05722 0.00023 0.00000 -0.01359 -0.01359 3.04363 D17 0.92486 0.00021 0.00000 -0.00968 -0.00968 0.91518 D18 -1.28484 0.00007 0.00000 -0.01196 -0.01196 -1.29680 D19 3.07500 -0.00007 0.00000 -0.02380 -0.02380 3.05120 D20 -1.12107 -0.00008 0.00000 -0.02526 -0.02526 -1.14633 D21 0.95828 -0.00007 0.00000 -0.02366 -0.02366 0.93461 D22 -1.00812 -0.00026 0.00000 -0.02828 -0.02828 -1.03640 D23 1.07900 -0.00027 0.00000 -0.02973 -0.02973 1.04926 D24 -3.12484 -0.00026 0.00000 -0.02814 -0.02814 3.13021 D25 0.97659 0.00026 0.00000 -0.02602 -0.02602 0.95057 D26 3.06370 0.00025 0.00000 -0.02747 -0.02747 3.03623 D27 -1.14014 0.00026 0.00000 -0.02588 -0.02588 -1.16601 D28 0.95874 -0.00035 0.00000 0.00108 0.00108 0.95982 D29 -1.18091 -0.00081 0.00000 0.00129 0.00129 -1.17962 D30 3.04800 -0.00038 0.00000 0.00224 0.00223 3.05024 D31 -2.24619 -0.00003 0.00000 -0.00109 -0.00109 -2.24728 D32 1.64307 0.00011 0.00000 0.00587 0.00587 1.64894 D33 1.93944 -0.00014 0.00000 0.00268 0.00268 1.94212 D34 -0.45448 0.00000 0.00000 0.00964 0.00964 -0.44484 D35 -0.04984 0.00005 0.00000 0.00174 0.00174 -0.04810 D36 -2.44376 0.00019 0.00000 0.00870 0.00870 -2.43506 D37 1.37302 0.00051 0.00000 -0.00829 -0.00829 1.36473 D38 -2.91800 -0.00003 0.00000 -0.00937 -0.00937 -2.92737 D39 -0.84343 -0.00062 0.00000 -0.01112 -0.01112 -0.85455 D40 1.22540 -0.00005 0.00000 0.01828 0.01828 1.24367 D41 -2.98799 -0.00003 0.00000 0.01911 0.01911 -2.96888 D42 -0.86337 -0.00006 0.00000 0.01804 0.01804 -0.84534 D43 -1.15009 0.00009 0.00000 0.02579 0.02579 -1.12430 D44 0.91971 0.00012 0.00000 0.02662 0.02662 0.94633 D45 3.04433 0.00008 0.00000 0.02555 0.02555 3.06987 D46 0.86423 0.00034 0.00000 0.00531 0.00531 0.86954 D47 -1.10593 0.00000 0.00000 0.01791 0.01791 -1.08802 Item Value Threshold Converged? Maximum Force 0.002524 0.000450 NO RMS Force 0.000459 0.000300 NO Maximum Displacement 0.062728 0.001800 NO RMS Displacement 0.014366 0.001200 NO Predicted change in Energy=-3.077548D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.468363 -2.056438 -0.475559 2 1 0 -0.355088 -2.213064 -1.548280 3 1 0 0.444729 -2.361428 0.025637 4 1 0 -1.275841 -2.693842 -0.118167 5 6 0 -0.813350 -0.600764 -0.197419 6 6 0 0.264642 0.385927 -0.758249 7 1 0 0.414305 0.133303 -1.813023 8 6 0 1.569735 0.318183 -0.006716 9 1 0 1.106407 -0.188941 1.144914 10 1 0 1.906861 1.300274 0.308684 11 6 0 2.656659 -0.575513 -0.534753 12 1 0 3.075002 -0.147801 -1.451223 13 1 0 3.470383 -0.667862 0.182904 14 1 0 2.299147 -1.575107 -0.775304 15 6 0 -2.196750 -0.265631 -0.727847 16 1 0 -2.498614 0.743659 -0.459805 17 1 0 -2.198666 -0.336342 -1.814922 18 1 0 -2.922669 -0.973327 -0.331392 19 8 0 -0.891124 -0.335743 1.213804 20 8 0 0.288902 -0.718049 1.839882 21 8 0 -0.248518 1.709752 -0.822745 22 8 0 -0.241103 2.312056 0.469277 23 1 0 -0.840486 1.747664 0.980270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089997 0.000000 3 H 1.085336 1.771704 0.000000 4 H 1.089051 1.767528 1.758277 0.000000 5 C 1.521632 2.152752 2.175421 2.145030 0.000000 6 C 2.565611 2.786210 2.862668 3.502537 1.565297 7 H 2.713463 2.483444 3.099239 3.704306 2.157816 8 C 3.164251 3.533918 2.906373 4.145120 2.561236 9 H 2.931447 3.672375 2.531857 3.680354 2.378429 10 H 4.186197 4.572556 3.952974 5.124915 3.357028 11 C 3.458671 3.574833 2.897613 4.486136 3.486459 12 H 4.141286 4.005028 3.741603 5.214326 4.110533 13 H 4.227936 4.474247 3.470948 5.169321 4.301107 14 H 2.825003 2.837155 2.167642 3.803148 3.312240 15 C 2.501592 2.803092 3.455072 2.667582 1.519034 16 H 3.458716 3.810734 4.305867 3.664465 2.171736 17 H 2.783266 2.644231 3.804756 3.047686 2.146004 18 H 2.686547 3.100038 3.659736 2.391167 2.146155 19 O 2.448156 3.382422 2.701786 2.735468 1.437998 20 O 2.779569 3.758914 2.452848 3.191572 2.319335 21 O 3.788543 3.990769 4.216023 4.576403 2.459380 22 O 4.475277 4.955829 4.744327 5.145366 3.042445 23 H 4.090123 4.724039 4.409960 4.595984 2.627319 6 7 8 9 10 6 C 0.000000 7 H 1.094882 0.000000 8 C 1.507534 2.152196 0.000000 9 H 2.158951 3.054871 1.340932 0.000000 10 H 2.161310 2.844501 1.085188 1.886205 0.000000 11 C 2.587675 2.676667 1.502970 2.318189 2.189100 12 H 2.943332 2.699857 2.137656 3.258372 2.561005 13 H 3.503287 3.737005 2.149583 2.596770 2.516740 14 H 2.825802 2.747391 2.169636 2.651664 3.097859 15 C 2.546351 2.855585 3.879083 3.797889 4.512880 16 H 2.802254 3.269378 4.115554 4.054755 4.506507 17 H 2.775989 2.654842 4.230704 4.439128 4.903424 18 H 3.491236 3.815136 4.685628 4.362132 5.376181 19 O 2.396997 3.329540 2.823671 2.004102 3.365192 20 O 2.823055 3.752898 2.474719 1.196349 3.005992 21 O 1.421269 1.976151 2.430722 3.051644 2.468494 22 O 2.339353 3.222641 2.735184 2.920146 2.379757 23 H 2.469430 3.461668 2.970980 2.750989 2.863408 11 12 13 14 15 11 C 0.000000 12 H 1.094471 0.000000 13 H 1.088902 1.759875 0.000000 14 H 1.088516 1.759551 1.764384 0.000000 15 C 4.867124 5.322455 5.753926 4.682956 0.000000 16 H 5.321905 5.730865 6.167204 5.338046 1.087031 17 H 5.026949 5.289555 6.019912 4.779714 1.089374 18 H 5.597188 6.156913 6.420976 5.275089 1.088563 19 O 3.962538 4.782034 4.493974 3.958587 2.340852 20 O 3.356409 4.349587 3.587467 3.408054 3.602275 21 O 3.707482 3.858921 4.527096 4.157300 2.776104 22 O 4.212263 4.553655 4.768338 4.807483 3.449947 23 H 4.463460 4.983573 5.005413 4.896953 2.968244 16 17 18 19 20 16 H 0.000000 17 H 1.758612 0.000000 18 H 1.773233 1.769405 0.000000 19 O 2.559317 3.298917 2.630841 0.000000 20 O 3.898128 4.437487 3.885073 1.389458 0.000000 21 O 2.475479 2.995663 3.819873 2.957114 3.643161 22 O 2.901624 4.007946 4.315741 2.826250 3.367641 23 H 2.414794 3.741769 3.668752 2.097066 2.845030 21 22 23 21 O 0.000000 22 O 1.425534 0.000000 23 H 1.898085 0.968975 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 -0.372834 -2.061439 -0.519099 2 1 0 -0.252255 -2.188355 -1.594946 3 1 0 0.553229 -2.335360 -0.023794 4 1 0 -1.150186 -2.743255 -0.177215 5 6 0 -0.784521 -0.629855 -0.208545 6 6 0 0.247020 0.417844 -0.745580 7 1 0 0.408365 0.196325 -1.805610 8 6 0 1.553697 0.393228 0.005850 9 1 0 1.113974 -0.160629 1.145142 10 1 0 1.845194 1.382397 0.343794 11 6 0 2.680715 -0.437318 -0.540909 12 1 0 3.079109 0.029834 -1.446953 13 1 0 3.497684 -0.508352 0.175487 14 1 0 2.369645 -1.446601 -0.804445 15 6 0 -2.181776 -0.346811 -0.732977 16 1 0 -2.529834 0.641190 -0.442557 17 1 0 -2.180216 -0.392901 -1.821375 18 1 0 -2.874427 -1.095958 -0.353528 19 8 0 -0.874695 -0.400718 1.208213 20 8 0 0.321554 -0.742397 1.826952 21 8 0 -0.326523 1.717773 -0.780764 22 8 0 -0.347101 2.290368 0.524555 23 1 0 -0.919970 1.687566 1.021910 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4100755 1.3319367 1.0373169 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 633.4200222795 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 = 633.4029625740 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.74D-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-ts08.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.004421 0.000003 -0.003117 Ang= -0.62 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7582 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) = -537.137798149 A.U. after 14 cycles NFock= 14 Conv=0.76D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7582, 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 0.000040067 -0.000002305 0.000095528 2 1 -0.000059860 -0.000044746 -0.000033886 3 1 0.000089226 0.000019649 0.000006349 4 1 0.000001945 -0.000025351 0.000056372 5 6 0.000108908 0.000033079 -0.000174162 6 6 0.000114597 -0.000198597 0.000285149 7 1 -0.000074083 0.000186776 -0.000079288 8 6 -0.000005974 -0.000025364 -0.000109942 9 1 -0.000118322 0.000020419 -0.000084131 10 1 -0.000035931 -0.000026683 0.000208505 11 6 -0.000083926 -0.000069786 0.000117497 12 1 0.000009253 0.000001693 -0.000044863 13 1 0.000045689 0.000019688 -0.000002284 14 1 0.000005873 -0.000048668 0.000006822 15 6 0.000009690 -0.000008040 -0.000017666 16 1 -0.000012527 0.000040276 -0.000019570 17 1 -0.000027500 -0.000057571 -0.000028526 18 1 -0.000034816 0.000011508 0.000048207 19 8 0.000050106 -0.000026888 0.000085402 20 8 0.000001342 0.000156523 -0.000339735 21 8 -0.000130489 0.000198104 0.000446856 22 8 0.000108566 -0.000148392 -0.000330713 23 1 -0.000001833 -0.000005324 -0.000091924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000446856 RMS 0.000116423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000942910 RMS 0.000161440 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 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.19062 0.00106 0.00144 0.00200 0.00676 Eigenvalues --- 0.01166 0.01459 0.02503 0.02680 0.03530 Eigenvalues --- 0.04198 0.04293 0.04362 0.04444 0.04614 Eigenvalues --- 0.04916 0.05508 0.05727 0.06567 0.06806 Eigenvalues --- 0.07841 0.08476 0.09675 0.11552 0.11870 Eigenvalues --- 0.12081 0.12388 0.13436 0.14201 0.14347 Eigenvalues --- 0.14655 0.14852 0.15663 0.16896 0.18212 Eigenvalues --- 0.18761 0.20118 0.22006 0.22797 0.24836 Eigenvalues --- 0.25946 0.27712 0.28686 0.29135 0.31096 Eigenvalues --- 0.31234 0.31717 0.32637 0.32848 0.33015 Eigenvalues --- 0.33229 0.33250 0.33431 0.33664 0.33782 Eigenvalues --- 0.34227 0.34670 0.34846 0.43688 0.46467 Eigenvalues --- 0.51372 0.62233 1.21018 Eigenvectors required to have negative eigenvalues: R13 R20 A14 A34 A11 1 0.93559 -0.13596 -0.10692 -0.09147 -0.08253 D39 D17 D46 A16 D35 1 0.07353 -0.06609 -0.06332 0.06189 -0.06005 RFO step: Lambda0=5.036500292D-07 Lambda=-1.95583914D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00780344 RMS(Int)= 0.00003958 Iteration 2 RMS(Cart)= 0.00004223 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05980 0.00003 0.00000 0.00007 0.00007 2.05987 R2 2.05099 0.00007 0.00000 -0.00005 -0.00005 2.05094 R3 2.05801 0.00003 0.00000 0.00015 0.00015 2.05816 R4 2.87547 0.00004 0.00000 0.00000 0.00000 2.87547 R5 2.95798 -0.00025 0.00000 -0.00028 -0.00028 2.95770 R6 2.87056 0.00006 0.00000 0.00000 0.00000 2.87056 R7 2.71742 -0.00030 0.00000 0.00017 0.00017 2.71759 R8 2.06903 0.00002 0.00000 0.00013 0.00013 2.06916 R9 2.84883 0.00004 0.00000 -0.00031 -0.00031 2.84852 R10 2.68581 0.00005 0.00000 0.00088 0.00088 2.68669 R11 2.05071 0.00003 0.00000 0.00001 0.00001 2.05072 R12 2.84020 0.00001 0.00000 -0.00012 -0.00012 2.84008 R13 2.26077 -0.00002 0.00000 0.00028 0.00028 2.26105 R14 2.06825 0.00004 0.00000 0.00019 0.00019 2.06844 R15 2.05773 0.00003 0.00000 0.00001 0.00001 2.05774 R16 2.05700 0.00004 0.00000 0.00004 0.00004 2.05704 R17 2.05419 0.00004 0.00000 0.00001 0.00001 2.05420 R18 2.05862 0.00003 0.00000 0.00010 0.00010 2.05872 R19 2.05709 0.00003 0.00000 0.00015 0.00015 2.05723 R20 2.62570 -0.00034 0.00000 -0.00031 -0.00031 2.62538 R21 2.69387 -0.00045 0.00000 -0.00133 -0.00133 2.69253 R22 1.83110 -0.00005 0.00000 -0.00014 -0.00014 1.83095 A1 1.90356 0.00001 0.00000 0.00029 0.00029 1.90386 A2 1.89222 -0.00002 0.00000 0.00002 0.00002 1.89224 A3 1.91869 0.00005 0.00000 0.00015 0.00015 1.91884 A4 1.88364 0.00001 0.00000 -0.00035 -0.00035 1.88329 A5 1.95536 -0.00005 0.00000 0.00081 0.00081 1.95617 A6 1.90903 0.00000 0.00000 -0.00094 -0.00094 1.90809 A7 1.96211 0.00001 0.00000 0.00161 0.00161 1.96372 A8 1.93233 -0.00010 0.00000 -0.00029 -0.00029 1.93204 A9 1.94761 0.00007 0.00000 -0.00112 -0.00112 1.94649 A10 1.94229 0.00025 0.00000 0.00104 0.00104 1.94333 A11 1.84699 -0.00033 0.00000 -0.00148 -0.00148 1.84551 A12 1.82634 0.00009 0.00000 0.00006 0.00006 1.82640 A13 1.86906 0.00018 0.00000 0.00121 0.00121 1.87027 A14 1.97063 -0.00050 0.00000 -0.00018 -0.00019 1.97044 A15 1.93343 0.00018 0.00000 -0.00073 -0.00073 1.93270 A16 1.93002 0.00017 0.00000 0.00133 0.00133 1.93135 A17 1.79317 -0.00014 0.00000 -0.00125 -0.00125 1.79193 A18 1.95741 0.00015 0.00000 -0.00036 -0.00036 1.95705 A19 1.95322 0.00001 0.00000 0.00045 0.00045 1.95366 A20 2.06877 0.00002 0.00000 0.00129 0.00129 2.07006 A21 1.99937 0.00005 0.00000 0.00048 0.00048 1.99985 A22 1.91584 0.00000 0.00000 0.00015 0.00015 1.91599 A23 1.93832 0.00001 0.00000 -0.00033 -0.00033 1.93799 A24 1.96726 0.00002 0.00000 0.00070 0.00070 1.96796 A25 1.87484 -0.00002 0.00000 -0.00010 -0.00010 1.87474 A26 1.87482 -0.00001 0.00000 -0.00049 -0.00049 1.87432 A27 1.88936 -0.00001 0.00000 0.00004 0.00004 1.88940 A28 1.95157 0.00002 0.00000 0.00009 0.00009 1.95166 A29 1.91318 0.00002 0.00000 0.00002 0.00002 1.91320 A30 1.91422 0.00000 0.00000 -0.00058 -0.00058 1.91364 A31 1.88162 0.00000 0.00000 0.00066 0.00066 1.88228 A32 1.90566 -0.00002 0.00000 0.00024 0.00024 1.90590 A33 1.89659 -0.00001 0.00000 -0.00043 -0.00043 1.89616 A34 1.92363 -0.00094 0.00000 -0.00098 -0.00098 1.92265 A35 1.76898 -0.00032 0.00000 0.00059 0.00059 1.76957 A36 1.92894 -0.00007 0.00000 0.00067 0.00067 1.92961 A37 1.80149 -0.00014 0.00000 -0.00092 -0.00092 1.80057 D1 -1.00806 -0.00025 0.00000 -0.01356 -0.01356 -1.02163 D2 1.17638 0.00002 0.00000 -0.01120 -0.01120 1.16518 D3 -3.08010 0.00012 0.00000 -0.01200 -0.01200 -3.09210 D4 1.11149 -0.00024 0.00000 -0.01255 -0.01255 1.09894 D5 -2.98725 0.00003 0.00000 -0.01019 -0.01019 -2.99744 D6 -0.96055 0.00013 0.00000 -0.01098 -0.01098 -0.97153 D7 -3.08385 -0.00025 0.00000 -0.01310 -0.01310 -3.09695 D8 -0.89940 0.00001 0.00000 -0.01074 -0.01074 -0.91014 D9 1.12730 0.00011 0.00000 -0.01154 -0.01154 1.11576 D10 0.91345 0.00012 0.00000 0.00827 0.00828 0.92173 D11 -1.21501 0.00010 0.00000 0.00589 0.00589 -1.20912 D12 2.85620 0.00014 0.00000 0.00710 0.00711 2.86330 D13 -1.26553 0.00005 0.00000 0.00663 0.00663 -1.25891 D14 2.88920 0.00002 0.00000 0.00424 0.00424 2.89343 D15 0.67721 0.00007 0.00000 0.00546 0.00546 0.68267 D16 3.04363 -0.00001 0.00000 0.00687 0.00687 3.05050 D17 0.91518 -0.00003 0.00000 0.00448 0.00448 0.91966 D18 -1.29680 0.00002 0.00000 0.00570 0.00570 -1.29111 D19 3.05120 0.00001 0.00000 0.01300 0.01300 3.06420 D20 -1.14633 0.00002 0.00000 0.01390 0.01390 -1.13243 D21 0.93461 0.00002 0.00000 0.01303 0.01303 0.94765 D22 -1.03640 0.00013 0.00000 0.01567 0.01567 -1.02073 D23 1.04926 0.00015 0.00000 0.01656 0.01656 1.06583 D24 3.13021 0.00015 0.00000 0.01570 0.01570 -3.13728 D25 0.95057 -0.00008 0.00000 0.01445 0.01445 0.96502 D26 3.03623 -0.00006 0.00000 0.01535 0.01535 3.05157 D27 -1.16601 -0.00007 0.00000 0.01448 0.01448 -1.15153 D28 0.95982 0.00017 0.00000 -0.00080 -0.00080 0.95903 D29 -1.17962 0.00033 0.00000 -0.00115 -0.00115 -1.18078 D30 3.05024 0.00015 0.00000 -0.00170 -0.00170 3.04854 D31 -2.24728 0.00007 0.00000 0.00113 0.00113 -2.24616 D32 1.64894 -0.00004 0.00000 -0.00171 -0.00171 1.64722 D33 1.94212 0.00006 0.00000 -0.00124 -0.00124 1.94088 D34 -0.44484 -0.00005 0.00000 -0.00408 -0.00408 -0.44892 D35 -0.04810 0.00004 0.00000 -0.00030 -0.00030 -0.04840 D36 -2.43506 -0.00007 0.00000 -0.00314 -0.00314 -2.43821 D37 1.36473 -0.00015 0.00000 0.00402 0.00402 1.36875 D38 -2.92737 0.00006 0.00000 0.00447 0.00447 -2.92290 D39 -0.85455 0.00025 0.00000 0.00513 0.00513 -0.84942 D40 1.24367 0.00003 0.00000 -0.01133 -0.01133 1.23235 D41 -2.96888 0.00002 0.00000 -0.01156 -0.01156 -2.98044 D42 -0.84534 0.00003 0.00000 -0.01126 -0.01126 -0.85660 D43 -1.12430 -0.00007 0.00000 -0.01424 -0.01424 -1.13854 D44 0.94633 -0.00008 0.00000 -0.01447 -0.01447 0.93186 D45 3.06987 -0.00007 0.00000 -0.01417 -0.01417 3.05570 D46 0.86954 -0.00006 0.00000 -0.00190 -0.00190 0.86765 D47 -1.08802 -0.00004 0.00000 -0.00785 -0.00785 -1.09587 Item Value Threshold Converged? Maximum Force 0.000943 0.000450 NO RMS Force 0.000161 0.000300 YES Maximum Displacement 0.034415 0.001800 NO RMS Displacement 0.007803 0.001200 NO Predicted change in Energy=-9.573958D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.467201 -2.055942 -0.475687 2 1 0 -0.363662 -2.216765 -1.548811 3 1 0 0.450843 -2.357417 0.018488 4 1 0 -1.270214 -2.693335 -0.108124 5 6 0 -0.813657 -0.600122 -0.200148 6 6 0 0.264475 0.388267 -0.757288 7 1 0 0.412962 0.142256 -1.813861 8 6 0 1.569435 0.316958 -0.006181 9 1 0 1.104195 -0.190521 1.142965 10 1 0 1.906865 1.297321 0.314250 11 6 0 2.656205 -0.576310 -0.535070 12 1 0 3.067840 -0.152975 -1.456714 13 1 0 3.474381 -0.661076 0.178460 14 1 0 2.301351 -1.578765 -0.767617 15 6 0 -2.196731 -0.267288 -0.732875 16 1 0 -2.494717 0.746566 -0.478016 17 1 0 -2.200908 -0.353498 -1.818880 18 1 0 -2.924079 -0.967347 -0.325419 19 8 0 -0.894004 -0.334803 1.210968 20 8 0 0.285180 -0.717507 1.838022 21 8 0 -0.248775 1.712886 -0.814682 22 8 0 -0.235333 2.311150 0.478389 23 1 0 -0.838254 1.749230 0.987798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090036 0.000000 3 H 1.085312 1.771900 0.000000 4 H 1.089130 1.767636 1.758098 0.000000 5 C 1.521632 2.152887 2.175971 2.144401 0.000000 6 C 2.566866 2.794147 2.859256 3.503278 1.565147 7 H 2.719829 2.497674 3.099565 3.712573 2.158654 8 C 3.162115 3.540667 2.898989 4.139549 2.560817 9 H 2.927306 3.675042 2.527204 3.669758 2.376948 10 H 4.183845 4.579857 3.945198 5.118356 3.356506 11 C 3.456660 3.583066 2.888320 4.481166 3.486070 12 H 4.132821 4.005361 3.726186 5.204886 4.104256 13 H 4.231977 4.487117 3.470583 5.169468 4.305152 14 H 2.824500 2.849492 2.156071 3.799116 3.314067 15 C 2.501340 2.797562 3.455841 2.671040 1.519036 16 H 3.459028 3.803857 4.307848 3.670034 2.171806 17 H 2.776369 2.630622 3.797815 3.044293 2.146063 18 H 2.691444 3.100559 3.666152 2.400317 2.145794 19 O 2.447302 3.382222 2.705844 2.728408 1.438089 20 O 2.776821 3.760241 2.455088 3.179722 2.318482 21 O 3.790341 3.999287 4.213194 4.577920 2.459013 22 O 4.476105 4.962663 4.741083 5.143914 3.044729 23 H 4.093752 4.731674 4.412016 4.596088 2.632732 6 7 8 9 10 6 C 0.000000 7 H 1.094950 0.000000 8 C 1.507371 2.153057 0.000000 9 H 2.156638 3.054728 1.339597 0.000000 10 H 2.161485 2.845132 1.085195 1.882743 0.000000 11 C 2.588467 2.680258 1.502905 2.318053 2.189372 12 H 2.939557 2.695013 2.137779 3.258165 2.566620 13 H 3.504318 3.739916 2.149294 2.601821 2.512143 14 H 2.831640 2.760897 2.170081 2.647778 3.098052 15 C 2.547132 2.854252 3.879875 3.797471 4.514861 16 H 2.796339 3.256420 4.113943 4.056832 4.506101 17 H 2.784835 2.660473 4.236847 4.441036 4.914189 18 H 3.491572 3.818707 4.684338 4.357363 5.373632 19 O 2.395608 3.329465 2.823965 2.004555 3.363451 20 O 2.821134 3.753900 2.473967 1.196497 3.001878 21 O 1.421737 1.975635 2.430674 3.047272 2.468596 22 O 2.339698 3.221614 2.732911 2.914508 2.375670 23 H 2.472562 3.463698 2.972603 2.749513 2.862441 11 12 13 14 15 11 C 0.000000 12 H 1.094569 0.000000 13 H 1.088909 1.759897 0.000000 14 H 1.088538 1.759328 1.764430 0.000000 15 C 4.866787 5.315329 5.757353 4.685501 0.000000 16 H 5.318389 5.719184 6.167865 5.337912 1.087036 17 H 5.028854 5.284987 6.024358 4.782967 1.089430 18 H 5.597896 6.151921 6.425573 5.279630 1.088641 19 O 3.963706 4.779728 4.500591 3.958855 2.340979 20 O 3.357568 4.349388 3.595599 3.405300 3.601679 21 O 3.709112 3.859220 4.525916 4.164171 2.778905 22 O 4.210169 4.552746 4.762989 4.808195 3.458697 23 H 4.465257 4.985138 5.006339 4.900424 2.978678 16 17 18 19 20 16 H 0.000000 17 H 1.759085 0.000000 18 H 1.773453 1.769241 0.000000 19 O 2.565991 3.299747 2.623319 0.000000 20 O 3.903252 4.436899 3.878433 1.389293 0.000000 21 O 2.468071 3.014827 3.818413 2.951713 3.637136 22 O 2.909889 4.030047 4.315554 2.823400 3.360402 23 H 2.428543 3.762411 3.668105 2.096690 2.840735 21 22 23 21 O 0.000000 22 O 1.424827 0.000000 23 H 1.896772 0.968899 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 -0.380699 -2.062381 -0.508381 2 1 0 -0.270585 -2.200349 -1.584029 3 1 0 0.549134 -2.333743 -0.018815 4 1 0 -1.156426 -2.738897 -0.152321 5 6 0 -0.787540 -0.627202 -0.208206 6 6 0 0.248426 0.414667 -0.747622 7 1 0 0.407001 0.193189 -1.808149 8 6 0 1.555252 0.384968 0.003038 9 1 0 1.111617 -0.161068 1.143018 10 1 0 1.851527 1.372914 0.340426 11 6 0 2.678300 -0.453032 -0.540322 12 1 0 3.071893 0.002815 -1.454308 13 1 0 3.499325 -0.515823 0.172207 14 1 0 2.365540 -1.465279 -0.790228 15 6 0 -2.183308 -0.343239 -0.736096 16 1 0 -2.523295 0.652798 -0.464129 17 1 0 -2.183927 -0.410939 -1.823420 18 1 0 -2.880822 -1.079885 -0.341171 19 8 0 -0.878827 -0.389667 1.207189 20 8 0 0.315311 -0.733563 1.828401 21 8 0 -0.319606 1.717527 -0.782689 22 8 0 -0.331072 2.293601 0.520438 23 1 0 -0.910022 1.698395 1.019749 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4103025 1.3324152 1.0375295 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 633.4901069248 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 = 633.4730573982 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.73D-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-ts08.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002029 0.000039 0.002379 Ang= 0.36 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7582 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) = -537.137807306 A.U. after 12 cycles NFock= 12 Conv=0.93D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7582, 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 -0.000001582 0.000001578 0.000009273 2 1 0.000002476 0.000001407 -0.000004787 3 1 0.000016930 0.000010551 0.000004278 4 1 -0.000003816 -0.000002209 -0.000002521 5 6 0.000013462 0.000007455 0.000000127 6 6 -0.000008929 -0.000005037 0.000015302 7 1 -0.000003051 0.000004023 -0.000004439 8 6 0.000001741 -0.000009112 0.000014815 9 1 0.000019881 0.000022215 -0.000036897 10 1 -0.000001593 0.000001328 0.000002723 11 6 -0.000010276 -0.000000884 0.000003281 12 1 0.000005175 0.000002948 -0.000001622 13 1 0.000001691 -0.000003113 0.000002947 14 1 -0.000012936 -0.000010942 -0.000001953 15 6 0.000000420 -0.000002917 0.000012940 16 1 -0.000005443 0.000000101 0.000004562 17 1 0.000002491 0.000005943 -0.000004688 18 1 -0.000001539 -0.000005788 -0.000003609 19 8 0.000077125 -0.000017348 0.000025892 20 8 -0.000094716 0.000002786 -0.000027909 21 8 -0.000001252 0.000038644 0.000081285 22 8 -0.000000542 -0.000042185 -0.000081161 23 1 0.000004281 0.000000557 -0.000007837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094716 RMS 0.000023401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000099926 RMS 0.000022212 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 --- -0.19027 0.00107 0.00155 0.00216 0.00666 Eigenvalues --- 0.01163 0.01446 0.02500 0.02666 0.03525 Eigenvalues --- 0.04189 0.04293 0.04360 0.04443 0.04614 Eigenvalues --- 0.04907 0.05508 0.05725 0.06567 0.06805 Eigenvalues --- 0.07843 0.08476 0.09675 0.11553 0.11870 Eigenvalues --- 0.12081 0.12388 0.13435 0.14200 0.14348 Eigenvalues --- 0.14654 0.14853 0.15663 0.16896 0.18215 Eigenvalues --- 0.18789 0.20120 0.22028 0.22798 0.24843 Eigenvalues --- 0.25967 0.27712 0.28687 0.29137 0.31082 Eigenvalues --- 0.31283 0.31716 0.32631 0.32848 0.33015 Eigenvalues --- 0.33230 0.33249 0.33429 0.33656 0.33781 Eigenvalues --- 0.34224 0.34671 0.34846 0.43697 0.46486 Eigenvalues --- 0.51376 0.62242 1.21260 Eigenvectors required to have negative eigenvalues: R13 R20 A14 A34 A11 1 0.93605 -0.13476 -0.10637 -0.09113 -0.08238 D39 D17 D46 A16 D35 1 0.07351 -0.06585 -0.06319 0.06202 -0.05993 RFO step: Lambda0=3.690854175D-08 Lambda=-2.77806899D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00118277 RMS(Int)= 0.00000120 Iteration 2 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05987 0.00000 0.00000 0.00002 0.00002 2.05989 R2 2.05094 0.00001 0.00000 0.00002 0.00002 2.05097 R3 2.05816 0.00000 0.00000 0.00000 0.00000 2.05816 R4 2.87547 -0.00001 0.00000 0.00000 0.00000 2.87546 R5 2.95770 -0.00004 0.00000 -0.00007 -0.00007 2.95763 R6 2.87056 0.00000 0.00000 -0.00001 -0.00001 2.87055 R7 2.71759 -0.00004 0.00000 -0.00001 -0.00001 2.71758 R8 2.06916 0.00000 0.00000 0.00002 0.00002 2.06917 R9 2.84852 0.00000 0.00000 -0.00005 -0.00005 2.84847 R10 2.68669 0.00000 0.00000 0.00004 0.00004 2.68673 R11 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R12 2.84008 -0.00001 0.00000 -0.00003 -0.00003 2.84005 R13 2.26105 0.00004 0.00000 -0.00034 -0.00034 2.26071 R14 2.06844 0.00000 0.00000 0.00002 0.00002 2.06845 R15 2.05774 0.00000 0.00000 0.00003 0.00003 2.05777 R16 2.05704 0.00001 0.00000 0.00002 0.00002 2.05705 R17 2.05420 0.00000 0.00000 0.00003 0.00003 2.05423 R18 2.05872 0.00000 0.00000 0.00002 0.00002 2.05874 R19 2.05723 0.00000 0.00000 0.00001 0.00001 2.05724 R20 2.62538 -0.00010 0.00000 -0.00024 -0.00024 2.62514 R21 2.69253 -0.00010 0.00000 -0.00040 -0.00040 2.69213 R22 1.83095 -0.00001 0.00000 -0.00002 -0.00002 1.83093 A1 1.90386 0.00000 0.00000 0.00000 0.00000 1.90385 A2 1.89224 0.00000 0.00000 0.00001 0.00001 1.89225 A3 1.91884 0.00000 0.00000 0.00000 0.00000 1.91884 A4 1.88329 0.00001 0.00000 0.00007 0.00007 1.88336 A5 1.95617 -0.00002 0.00000 -0.00011 -0.00011 1.95606 A6 1.90809 0.00001 0.00000 0.00004 0.00004 1.90813 A7 1.96372 -0.00003 0.00000 -0.00002 -0.00002 1.96370 A8 1.93204 0.00000 0.00000 0.00013 0.00013 1.93217 A9 1.94649 0.00001 0.00000 -0.00006 -0.00006 1.94643 A10 1.94333 0.00003 0.00000 0.00001 0.00001 1.94335 A11 1.84551 -0.00001 0.00000 -0.00007 -0.00007 1.84544 A12 1.82640 0.00000 0.00000 -0.00001 -0.00001 1.82639 A13 1.87027 0.00001 0.00000 0.00003 0.00003 1.87031 A14 1.97044 -0.00008 0.00000 -0.00009 -0.00009 1.97035 A15 1.93270 0.00004 0.00000 -0.00005 -0.00005 1.93266 A16 1.93135 0.00002 0.00000 0.00005 0.00005 1.93140 A17 1.79193 -0.00002 0.00000 -0.00006 -0.00006 1.79187 A18 1.95705 0.00003 0.00000 0.00012 0.00012 1.95717 A19 1.95366 0.00001 0.00000 0.00019 0.00019 1.95385 A20 2.07006 -0.00003 0.00000 0.00000 0.00000 2.07005 A21 1.99985 0.00002 0.00000 0.00017 0.00017 2.00002 A22 1.91599 0.00000 0.00000 0.00002 0.00002 1.91601 A23 1.93799 0.00000 0.00000 0.00005 0.00005 1.93804 A24 1.96796 -0.00001 0.00000 -0.00005 -0.00005 1.96792 A25 1.87474 0.00000 0.00000 -0.00007 -0.00007 1.87467 A26 1.87432 0.00000 0.00000 0.00004 0.00004 1.87437 A27 1.88940 0.00000 0.00000 0.00001 0.00001 1.88941 A28 1.95166 0.00000 0.00000 -0.00008 -0.00008 1.95159 A29 1.91320 0.00000 0.00000 0.00005 0.00005 1.91325 A30 1.91364 0.00000 0.00000 0.00010 0.00010 1.91374 A31 1.88228 0.00000 0.00000 -0.00005 -0.00005 1.88223 A32 1.90590 0.00000 0.00000 -0.00006 -0.00006 1.90584 A33 1.89616 0.00000 0.00000 0.00004 0.00004 1.89620 A34 1.92265 -0.00008 0.00000 -0.00004 -0.00004 1.92261 A35 1.76957 -0.00003 0.00000 -0.00005 -0.00005 1.76952 A36 1.92961 -0.00001 0.00000 0.00004 0.00004 1.92965 A37 1.80057 -0.00001 0.00000 -0.00001 -0.00001 1.80056 D1 -1.02163 -0.00002 0.00000 -0.00024 -0.00024 -1.02187 D2 1.16518 0.00001 0.00000 -0.00013 -0.00013 1.16505 D3 -3.09210 0.00002 0.00000 -0.00010 -0.00010 -3.09221 D4 1.09894 -0.00002 0.00000 -0.00032 -0.00032 1.09862 D5 -2.99744 0.00000 0.00000 -0.00021 -0.00021 -2.99765 D6 -0.97153 0.00001 0.00000 -0.00018 -0.00018 -0.97172 D7 -3.09695 -0.00002 0.00000 -0.00028 -0.00028 -3.09723 D8 -0.91014 0.00000 0.00000 -0.00017 -0.00017 -0.91031 D9 1.11576 0.00001 0.00000 -0.00014 -0.00014 1.11562 D10 0.92173 0.00000 0.00000 0.00057 0.00057 0.92229 D11 -1.20912 0.00002 0.00000 0.00055 0.00055 -1.20857 D12 2.86330 0.00001 0.00000 0.00050 0.00050 2.86380 D13 -1.25891 -0.00001 0.00000 0.00039 0.00039 -1.25851 D14 2.89343 0.00001 0.00000 0.00037 0.00037 2.89380 D15 0.68267 0.00000 0.00000 0.00032 0.00032 0.68299 D16 3.05050 -0.00001 0.00000 0.00044 0.00044 3.05094 D17 0.91966 0.00000 0.00000 0.00041 0.00041 0.92007 D18 -1.29111 -0.00001 0.00000 0.00037 0.00037 -1.29074 D19 3.06420 0.00000 0.00000 -0.00253 -0.00253 3.06167 D20 -1.13243 0.00000 0.00000 -0.00261 -0.00261 -1.13504 D21 0.94765 0.00000 0.00000 -0.00247 -0.00247 0.94518 D22 -1.02073 -0.00001 0.00000 -0.00244 -0.00244 -1.02317 D23 1.06583 -0.00001 0.00000 -0.00252 -0.00252 1.06331 D24 -3.13728 -0.00001 0.00000 -0.00238 -0.00238 -3.13966 D25 0.96502 -0.00001 0.00000 -0.00251 -0.00251 0.96250 D26 3.05157 -0.00001 0.00000 -0.00259 -0.00259 3.04898 D27 -1.15153 -0.00001 0.00000 -0.00246 -0.00246 -1.15399 D28 0.95903 0.00000 0.00000 -0.00029 -0.00029 0.95874 D29 -1.18078 0.00003 0.00000 -0.00019 -0.00019 -1.18097 D30 3.04854 0.00000 0.00000 -0.00017 -0.00017 3.04837 D31 -2.24616 -0.00001 0.00000 -0.00010 -0.00010 -2.24626 D32 1.64722 -0.00002 0.00000 -0.00061 -0.00061 1.64661 D33 1.94088 0.00001 0.00000 -0.00011 -0.00011 1.94077 D34 -0.44892 0.00000 0.00000 -0.00063 -0.00063 -0.44955 D35 -0.04840 0.00000 0.00000 -0.00014 -0.00014 -0.04854 D36 -2.43821 -0.00001 0.00000 -0.00066 -0.00066 -2.43886 D37 1.36875 -0.00002 0.00000 0.00031 0.00031 1.36906 D38 -2.92290 0.00000 0.00000 0.00031 0.00031 -2.92260 D39 -0.84942 0.00003 0.00000 0.00038 0.00038 -0.84904 D40 1.23235 0.00000 0.00000 0.00260 0.00260 1.23495 D41 -2.98044 0.00001 0.00000 0.00255 0.00255 -2.97788 D42 -0.85660 0.00000 0.00000 0.00257 0.00257 -0.85403 D43 -1.13854 0.00000 0.00000 0.00207 0.00207 -1.13647 D44 0.93186 0.00000 0.00000 0.00203 0.00203 0.93388 D45 3.05570 0.00000 0.00000 0.00204 0.00204 3.05774 D46 0.86765 -0.00001 0.00000 -0.00002 -0.00002 0.86762 D47 -1.09587 0.00000 0.00000 -0.00047 -0.00047 -1.09633 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.004684 0.001800 NO RMS Displacement 0.001183 0.001200 YES Predicted change in Energy=-1.204492D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.466716 -2.055833 -0.475177 2 1 0 -0.363252 -2.217021 -1.548267 3 1 0 0.451545 -2.356712 0.018988 4 1 0 -1.269451 -2.693381 -0.107265 5 6 0 -0.813590 -0.600023 -0.200126 6 6 0 0.264328 0.388438 -0.757444 7 1 0 0.412594 0.142540 -1.814084 8 6 0 1.569392 0.317061 -0.006573 9 1 0 1.103961 -0.190109 1.142844 10 1 0 1.907093 1.297322 0.313891 11 6 0 2.655773 -0.576765 -0.535281 12 1 0 3.069185 -0.152617 -1.455765 13 1 0 3.472939 -0.663554 0.179189 14 1 0 2.299968 -1.578454 -0.769706 15 6 0 -2.196730 -0.267574 -0.732907 16 1 0 -2.495854 0.745472 -0.476115 17 1 0 -2.200278 -0.351501 -1.819102 18 1 0 -2.923641 -0.969142 -0.327258 19 8 0 -0.893965 -0.334337 1.210913 20 8 0 0.285123 -0.716846 1.837988 21 8 0 -0.249099 1.713016 -0.814673 22 8 0 -0.235093 2.311332 0.478133 23 1 0 -0.838033 1.749654 0.987767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090049 0.000000 3 H 1.085325 1.771918 0.000000 4 H 1.089133 1.767654 1.758156 0.000000 5 C 1.521630 2.152898 2.175898 2.144430 0.000000 6 C 2.566819 2.794221 2.858976 3.503258 1.565109 7 H 2.720055 2.498024 3.099666 3.712809 2.158654 8 C 3.161637 3.540269 2.898155 4.139073 2.560685 9 H 2.926764 3.674665 2.526434 3.669091 2.376678 10 H 4.183449 4.579596 3.944307 5.117960 3.356523 11 C 3.455603 3.582052 2.886875 4.480027 3.485592 12 H 4.133567 4.006487 3.726254 5.205544 4.105209 13 H 4.229364 4.484833 3.467171 5.166480 4.303748 14 H 2.822974 2.847221 2.155086 3.797716 3.313004 15 C 2.501448 2.797641 3.455894 2.671294 1.519031 16 H 3.459005 3.804453 4.307648 3.669581 2.171760 17 H 2.777790 2.632143 3.798896 3.046511 2.146102 18 H 2.690587 3.098976 3.665667 2.399529 2.145863 19 O 2.447242 3.382193 2.705751 2.728310 1.438083 20 O 2.776487 3.760005 2.454714 3.179214 2.318345 21 O 3.790361 3.999548 4.212907 4.577978 2.458957 22 O 4.476000 4.962731 4.740561 5.143903 3.044779 23 H 4.093876 4.731955 4.411779 4.596279 2.632997 6 7 8 9 10 6 C 0.000000 7 H 1.094959 0.000000 8 C 1.507346 2.153075 0.000000 9 H 2.156570 3.054843 1.339778 0.000000 10 H 2.161597 2.845228 1.085196 1.882720 0.000000 11 C 2.588432 2.680409 1.502891 2.318130 2.189479 12 H 2.940682 2.696847 2.137787 3.258263 2.566021 13 H 3.504163 3.740139 2.149328 2.600930 2.512977 14 H 2.830661 2.759480 2.170044 2.648732 3.098164 15 C 2.547109 2.854069 3.879824 3.797237 4.515091 16 H 2.797360 3.257722 4.114636 4.056477 4.507171 17 H 2.783687 2.659173 4.235876 4.440402 4.913122 18 H 3.491594 3.817977 4.684495 4.357714 5.374376 19 O 2.395512 3.329432 2.823955 2.004282 3.363463 20 O 2.821055 3.753987 2.474008 1.196317 3.001755 21 O 1.421756 1.975614 2.430766 3.047052 2.468931 22 O 2.339571 3.221399 2.732805 2.914123 2.375743 23 H 2.472625 3.463705 2.972664 2.749195 2.862592 11 12 13 14 15 11 C 0.000000 12 H 1.094578 0.000000 13 H 1.088926 1.759872 0.000000 14 H 1.088546 1.759369 1.764456 0.000000 15 C 4.866359 5.316540 5.756203 4.684022 0.000000 16 H 5.318935 5.721532 6.167761 5.337297 1.087051 17 H 5.027939 5.285717 6.022951 4.781094 1.089439 18 H 5.597061 6.152576 6.423870 5.277605 1.088645 19 O 3.963409 4.780246 4.499188 3.958774 2.340959 20 O 3.357381 4.349502 3.593971 3.406177 3.601519 21 O 3.709372 3.860388 4.526524 4.163357 2.778973 22 O 4.210133 4.552940 4.763278 4.807709 3.459103 23 H 4.465265 4.985563 5.006182 4.900211 2.979259 16 17 18 19 20 16 H 0.000000 17 H 1.759071 0.000000 18 H 1.773432 1.769275 0.000000 19 O 2.564781 3.299658 2.624601 0.000000 20 O 3.902215 4.436778 3.879189 1.389167 0.000000 21 O 2.469549 3.013007 3.818995 2.951357 3.636789 22 O 2.910935 4.028637 4.317227 2.823232 3.360013 23 H 2.428930 3.761526 3.670273 2.096650 2.840419 21 22 23 21 O 0.000000 22 O 1.424614 0.000000 23 H 1.896570 0.968889 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 -0.378738 -2.062651 -0.507779 2 1 0 -0.268499 -2.200951 -1.583384 3 1 0 0.551432 -2.332748 -0.018125 4 1 0 -1.153744 -2.739835 -0.151412 5 6 0 -0.787010 -0.627760 -0.208181 6 6 0 0.248067 0.414868 -0.747727 7 1 0 0.406657 0.193564 -1.808297 8 6 0 1.554956 0.386038 0.002806 9 1 0 1.111399 -0.159964 1.143045 10 1 0 1.850798 1.374110 0.340212 11 6 0 2.678262 -0.451786 -0.540257 12 1 0 3.073358 0.005165 -1.453053 13 1 0 3.498347 -0.516064 0.173248 14 1 0 2.365238 -1.463499 -0.792016 15 6 0 -2.182979 -0.345165 -0.736259 16 1 0 -2.524777 0.649761 -0.462440 17 1 0 -2.182928 -0.410595 -1.823731 18 1 0 -2.879516 -1.083734 -0.343196 19 8 0 -0.878622 -0.389866 1.207127 20 8 0 0.315596 -0.732726 1.828475 21 8 0 -0.321035 1.717285 -0.782728 22 8 0 -0.332445 2.293480 0.520113 23 1 0 -0.911056 1.698132 1.019628 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4103293 1.3325972 1.0376232 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 633.5118913920 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 = 633.4948406718 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.73D-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-ts08.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000077 0.000024 -0.000344 Ang= 0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 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) = -537.137807384 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7582, 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 0.000000218 0.000001607 -0.000004868 2 1 -0.000000196 0.000002035 0.000000581 3 1 -0.000002027 -0.000000860 -0.000004239 4 1 0.000000839 0.000000996 -0.000000951 5 6 -0.000005215 0.000000020 0.000010418 6 6 -0.000001698 0.000011830 -0.000008958 7 1 0.000001924 -0.000005615 0.000002404 8 6 -0.000005072 0.000000600 0.000006845 9 1 0.000004391 -0.000002697 -0.000000545 10 1 0.000001973 0.000000043 -0.000005630 11 6 0.000005146 0.000001495 -0.000001504 12 1 -0.000002568 -0.000001186 0.000000849 13 1 -0.000001650 0.000000671 -0.000001443 14 1 -0.000000767 0.000001769 0.000000465 15 6 0.000001323 0.000001020 -0.000003883 16 1 0.000001020 -0.000002106 -0.000000968 17 1 -0.000000293 -0.000001557 0.000002075 18 1 0.000000807 0.000002186 0.000001085 19 8 -0.000008315 -0.000001043 -0.000008677 20 8 0.000006933 -0.000003686 0.000013026 21 8 0.000005903 -0.000013427 -0.000020458 22 8 -0.000002665 0.000006421 0.000020457 23 1 -0.000000012 0.000001484 0.000003921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020458 RMS 0.000005612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024465 RMS 0.000004394 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 --- -0.19054 0.00102 0.00157 0.00230 0.00674 Eigenvalues --- 0.01167 0.01457 0.02505 0.02676 0.03523 Eigenvalues --- 0.04192 0.04293 0.04361 0.04443 0.04614 Eigenvalues --- 0.04898 0.05508 0.05725 0.06567 0.06805 Eigenvalues --- 0.07842 0.08475 0.09675 0.11550 0.11870 Eigenvalues --- 0.12080 0.12388 0.13432 0.14199 0.14347 Eigenvalues --- 0.14651 0.14853 0.15661 0.16896 0.18212 Eigenvalues --- 0.18794 0.20118 0.22031 0.22798 0.24845 Eigenvalues --- 0.25968 0.27712 0.28687 0.29138 0.31068 Eigenvalues --- 0.31288 0.31712 0.32631 0.32854 0.33016 Eigenvalues --- 0.33230 0.33248 0.33426 0.33659 0.33782 Eigenvalues --- 0.34224 0.34671 0.34848 0.43698 0.46490 Eigenvalues --- 0.51378 0.62244 1.21296 Eigenvectors required to have negative eigenvalues: R13 R20 A14 A34 A11 1 0.93603 -0.13502 -0.10650 -0.09114 -0.08224 D39 D17 D46 A16 D35 1 0.07337 -0.06586 -0.06299 0.06205 -0.05974 RFO step: Lambda0=6.562579646D-11 Lambda=-1.91550641D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026924 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 2.05989 0.00000 0.00000 -0.00001 -0.00001 2.05989 R2 2.05097 0.00000 0.00000 -0.00001 -0.00001 2.05096 R3 2.05816 0.00000 0.00000 0.00000 0.00000 2.05816 R4 2.87546 0.00000 0.00000 0.00000 0.00000 2.87546 R5 2.95763 0.00000 0.00000 0.00001 0.00001 2.95764 R6 2.87055 0.00000 0.00000 0.00000 0.00000 2.87055 R7 2.71758 0.00000 0.00000 -0.00003 -0.00003 2.71755 R8 2.06917 0.00000 0.00000 0.00000 0.00000 2.06917 R9 2.84847 0.00000 0.00000 0.00001 0.00001 2.84848 R10 2.68673 -0.00001 0.00000 -0.00004 -0.00004 2.68669 R11 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R12 2.84005 0.00000 0.00000 0.00000 0.00000 2.84006 R13 2.26071 0.00000 0.00000 -0.00001 -0.00001 2.26070 R14 2.06845 0.00000 0.00000 -0.00001 -0.00001 2.06845 R15 2.05777 0.00000 0.00000 -0.00001 -0.00001 2.05776 R16 2.05705 0.00000 0.00000 0.00000 0.00000 2.05705 R17 2.05423 0.00000 0.00000 -0.00001 -0.00001 2.05422 R18 2.05874 0.00000 0.00000 -0.00001 -0.00001 2.05873 R19 2.05724 0.00000 0.00000 0.00000 0.00000 2.05724 R20 2.62514 0.00002 0.00000 0.00004 0.00004 2.62518 R21 2.69213 0.00002 0.00000 0.00008 0.00008 2.69221 R22 1.83093 0.00000 0.00000 0.00000 0.00000 1.83094 A1 1.90385 0.00000 0.00000 -0.00001 -0.00001 1.90384 A2 1.89225 0.00000 0.00000 0.00000 0.00000 1.89225 A3 1.91884 0.00000 0.00000 -0.00003 -0.00003 1.91882 A4 1.88336 0.00000 0.00000 0.00000 0.00000 1.88336 A5 1.95606 0.00000 0.00000 0.00002 0.00002 1.95608 A6 1.90813 0.00000 0.00000 0.00001 0.00001 1.90814 A7 1.96370 0.00000 0.00000 -0.00005 -0.00005 1.96365 A8 1.93217 0.00000 0.00000 -0.00005 -0.00005 1.93212 A9 1.94643 0.00000 0.00000 0.00005 0.00005 1.94648 A10 1.94335 0.00000 0.00000 0.00000 0.00000 1.94335 A11 1.84544 0.00000 0.00000 0.00005 0.00005 1.84550 A12 1.82639 0.00000 0.00000 0.00001 0.00001 1.82640 A13 1.87031 -0.00001 0.00000 -0.00004 -0.00004 1.87027 A14 1.97035 0.00001 0.00000 0.00001 0.00001 1.97035 A15 1.93266 0.00000 0.00000 0.00004 0.00004 1.93270 A16 1.93140 0.00000 0.00000 -0.00004 -0.00004 1.93136 A17 1.79187 0.00000 0.00000 0.00005 0.00005 1.79192 A18 1.95717 -0.00001 0.00000 -0.00002 -0.00002 1.95715 A19 1.95385 0.00000 0.00000 -0.00003 -0.00003 1.95382 A20 2.07005 0.00000 0.00000 -0.00002 -0.00002 2.07004 A21 2.00002 0.00000 0.00000 -0.00004 -0.00004 1.99999 A22 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A23 1.93804 0.00000 0.00000 0.00000 0.00000 1.93803 A24 1.96792 0.00000 0.00000 -0.00001 -0.00001 1.96791 A25 1.87467 0.00000 0.00000 0.00002 0.00002 1.87470 A26 1.87437 0.00000 0.00000 -0.00001 -0.00001 1.87436 A27 1.88941 0.00000 0.00000 0.00001 0.00001 1.88941 A28 1.95159 0.00000 0.00000 0.00003 0.00003 1.95162 A29 1.91325 0.00000 0.00000 -0.00001 -0.00001 1.91323 A30 1.91374 0.00000 0.00000 -0.00003 -0.00003 1.91371 A31 1.88223 0.00000 0.00000 0.00001 0.00001 1.88224 A32 1.90584 0.00000 0.00000 0.00000 0.00000 1.90584 A33 1.89620 0.00000 0.00000 -0.00001 -0.00001 1.89619 A34 1.92261 0.00002 0.00000 0.00003 0.00003 1.92264 A35 1.76952 0.00001 0.00000 0.00001 0.00001 1.76953 A36 1.92965 0.00000 0.00000 -0.00002 -0.00002 1.92962 A37 1.80056 0.00001 0.00000 0.00003 0.00003 1.80058 D1 -1.02187 0.00000 0.00000 0.00006 0.00006 -1.02181 D2 1.16505 0.00000 0.00000 -0.00002 -0.00002 1.16503 D3 -3.09221 0.00000 0.00000 -0.00001 -0.00001 -3.09221 D4 1.09862 0.00000 0.00000 0.00005 0.00005 1.09867 D5 -2.99765 0.00000 0.00000 -0.00003 -0.00003 -2.99768 D6 -0.97172 0.00000 0.00000 -0.00002 -0.00002 -0.97174 D7 -3.09723 0.00000 0.00000 0.00007 0.00007 -3.09716 D8 -0.91031 0.00000 0.00000 -0.00001 -0.00001 -0.91032 D9 1.11562 0.00000 0.00000 0.00000 0.00000 1.11562 D10 0.92229 -0.00001 0.00000 -0.00024 -0.00024 0.92205 D11 -1.20857 -0.00001 0.00000 -0.00018 -0.00018 -1.20875 D12 2.86380 0.00000 0.00000 -0.00019 -0.00019 2.86361 D13 -1.25851 0.00000 0.00000 -0.00014 -0.00014 -1.25865 D14 2.89380 0.00000 0.00000 -0.00007 -0.00007 2.89373 D15 0.68299 0.00000 0.00000 -0.00009 -0.00009 0.68290 D16 3.05094 0.00000 0.00000 -0.00018 -0.00018 3.05076 D17 0.92007 0.00000 0.00000 -0.00011 -0.00011 0.91996 D18 -1.29074 0.00000 0.00000 -0.00013 -0.00013 -1.29087 D19 3.06167 0.00000 0.00000 0.00059 0.00059 3.06226 D20 -1.13504 0.00000 0.00000 0.00062 0.00062 -1.13442 D21 0.94518 0.00000 0.00000 0.00058 0.00058 0.94576 D22 -1.02317 0.00000 0.00000 0.00048 0.00048 -1.02268 D23 1.06331 0.00000 0.00000 0.00051 0.00051 1.06382 D24 -3.13966 0.00000 0.00000 0.00048 0.00048 -3.13918 D25 0.96250 0.00000 0.00000 0.00055 0.00055 0.96306 D26 3.04898 0.00000 0.00000 0.00058 0.00058 3.04956 D27 -1.15399 0.00000 0.00000 0.00055 0.00055 -1.15344 D28 0.95874 0.00000 0.00000 0.00006 0.00006 0.95880 D29 -1.18097 -0.00001 0.00000 0.00006 0.00006 -1.18090 D30 3.04837 -0.00001 0.00000 0.00004 0.00004 3.04840 D31 -2.24626 0.00000 0.00000 -0.00010 -0.00010 -2.24636 D32 1.64661 0.00000 0.00000 0.00003 0.00003 1.64664 D33 1.94077 0.00000 0.00000 -0.00003 -0.00003 1.94074 D34 -0.44955 0.00000 0.00000 0.00010 0.00010 -0.44945 D35 -0.04854 0.00000 0.00000 -0.00005 -0.00005 -0.04860 D36 -2.43886 0.00000 0.00000 0.00007 0.00007 -2.43879 D37 1.36906 0.00000 0.00000 -0.00014 -0.00014 1.36892 D38 -2.92260 0.00000 0.00000 -0.00014 -0.00014 -2.92274 D39 -0.84904 0.00000 0.00000 -0.00016 -0.00016 -0.84920 D40 1.23495 0.00000 0.00000 -0.00058 -0.00058 1.23436 D41 -2.97788 0.00000 0.00000 -0.00056 -0.00056 -2.97844 D42 -0.85403 0.00000 0.00000 -0.00056 -0.00056 -0.85459 D43 -1.13647 0.00000 0.00000 -0.00046 -0.00046 -1.13693 D44 0.93388 0.00000 0.00000 -0.00043 -0.00043 0.93345 D45 3.05774 0.00000 0.00000 -0.00044 -0.00044 3.05730 D46 0.86762 -0.00001 0.00000 0.00001 0.00001 0.86764 D47 -1.09633 0.00000 0.00000 0.00012 0.00012 -1.09621 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001158 0.001800 YES RMS Displacement 0.000269 0.001200 YES Predicted change in Energy=-9.544720D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.09 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0853 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0891 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5216 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5651 -DE/DX = 0.0 ! ! R6 R(5,15) 1.519 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4381 -DE/DX = 0.0 ! ! R8 R(6,7) 1.095 -DE/DX = 0.0 ! ! R9 R(6,8) 1.5073 -DE/DX = 0.0 ! ! R10 R(6,21) 1.4218 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0852 -DE/DX = 0.0 ! ! R12 R(8,11) 1.5029 -DE/DX = 0.0 ! ! R13 R(9,20) 1.1963 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0946 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0889 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0885 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0871 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0894 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0886 -DE/DX = 0.0 ! ! R20 R(19,20) 1.3892 -DE/DX = 0.0 ! ! R21 R(21,22) 1.4246 -DE/DX = 0.0 ! ! R22 R(22,23) 0.9689 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.0826 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.4178 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.9416 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.9087 -DE/DX = 0.0 ! ! A5 A(3,1,5) 112.0739 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.3278 -DE/DX = 0.0 ! ! A7 A(1,5,6) 112.5118 -DE/DX = 0.0 ! ! A8 A(1,5,15) 110.7051 -DE/DX = 0.0 ! ! A9 A(1,5,19) 111.5222 -DE/DX = 0.0 ! ! A10 A(6,5,15) 111.3455 -DE/DX = 0.0 ! ! A11 A(6,5,19) 105.7359 -DE/DX = 0.0 ! ! A12 A(15,5,19) 104.6443 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.1607 -DE/DX = 0.0 ! ! A14 A(5,6,8) 112.8926 -DE/DX = 0.0 ! ! A15 A(5,6,21) 110.7331 -DE/DX = 0.0 ! ! A16 A(7,6,8) 110.661 -DE/DX = 0.0 ! ! A17 A(7,6,21) 102.6666 -DE/DX = 0.0 ! ! A18 A(8,6,21) 112.1373 -DE/DX = 0.0 ! ! A19 A(6,8,10) 111.9476 -DE/DX = 0.0 ! ! A20 A(6,8,11) 118.6054 -DE/DX = 0.0 ! ! A21 A(10,8,11) 114.5929 -DE/DX = 0.0 ! ! A22 A(8,11,12) 109.7793 -DE/DX = 0.0 ! ! A23 A(8,11,13) 111.0413 -DE/DX = 0.0 ! ! A24 A(8,11,14) 112.7535 -DE/DX = 0.0 ! ! A25 A(12,11,13) 107.4107 -DE/DX = 0.0 ! ! A26 A(12,11,14) 107.3933 -DE/DX = 0.0 ! ! A27 A(13,11,14) 108.255 -DE/DX = 0.0 ! ! A28 A(5,15,16) 111.8178 -DE/DX = 0.0 ! ! A29 A(5,15,17) 109.6211 -DE/DX = 0.0 ! ! A30 A(5,15,18) 109.6489 -DE/DX = 0.0 ! ! A31 A(16,15,17) 107.8436 -DE/DX = 0.0 ! ! A32 A(16,15,18) 109.1966 -DE/DX = 0.0 ! ! A33 A(17,15,18) 108.6441 -DE/DX = 0.0 ! ! A34 A(5,19,20) 110.1577 -DE/DX = 0.0 ! ! A35 A(9,20,19) 101.3863 -DE/DX = 0.0 ! ! A36 A(6,21,22) 110.5607 -DE/DX = 0.0 ! ! A37 A(21,22,23) 103.1643 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -58.5488 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 66.7522 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) -177.1703 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 62.9462 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) -171.7527 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) -55.6753 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) -177.458 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) -52.157 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) 63.9205 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) 52.8436 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) -69.2461 -DE/DX = 0.0 ! ! D12 D(1,5,6,21) 164.0836 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -72.1075 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 165.8028 -DE/DX = 0.0 ! ! D15 D(15,5,6,21) 39.1325 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 174.806 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 52.7164 -DE/DX = 0.0 ! ! D18 D(19,5,6,21) -73.9539 -DE/DX = 0.0 ! ! D19 D(1,5,15,16) 175.4208 -DE/DX = 0.0 ! ! D20 D(1,5,15,17) -65.0329 -DE/DX = 0.0 ! ! D21 D(1,5,15,18) 54.1545 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) -58.6231 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 60.9232 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -179.8893 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 55.1474 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 174.6937 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -66.1189 -DE/DX = 0.0 ! ! D28 D(1,5,19,20) 54.9315 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -67.6644 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 174.6585 -DE/DX = 0.0 ! ! D31 D(5,6,8,10) -128.701 -DE/DX = 0.0 ! ! D32 D(5,6,8,11) 94.3438 -DE/DX = 0.0 ! ! D33 D(7,6,8,10) 111.1979 -DE/DX = 0.0 ! ! D34 D(7,6,8,11) -25.7573 -DE/DX = 0.0 ! ! D35 D(21,6,8,10) -2.7814 -DE/DX = 0.0 ! ! D36 D(21,6,8,11) -139.7366 -DE/DX = 0.0 ! ! D37 D(5,6,21,22) 78.4414 -DE/DX = 0.0 ! ! D38 D(7,6,21,22) -167.4525 -DE/DX = 0.0 ! ! D39 D(8,6,21,22) -48.6462 -DE/DX = 0.0 ! ! D40 D(6,8,11,12) 70.7574 -DE/DX = 0.0 ! ! D41 D(6,8,11,13) -170.6202 -DE/DX = 0.0 ! ! D42 D(6,8,11,14) -48.9323 -DE/DX = 0.0 ! ! D43 D(10,8,11,12) -65.1148 -DE/DX = 0.0 ! ! D44 D(10,8,11,13) 53.5077 -DE/DX = 0.0 ! ! D45 D(10,8,11,14) 175.1955 -DE/DX = 0.0 ! ! D46 D(5,19,20,9) 49.7111 -DE/DX = 0.0 ! ! D47 D(6,21,22,23) -62.8152 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.466716 -2.055833 -0.475177 2 1 0 -0.363252 -2.217021 -1.548267 3 1 0 0.451545 -2.356712 0.018988 4 1 0 -1.269451 -2.693381 -0.107265 5 6 0 -0.813590 -0.600023 -0.200126 6 6 0 0.264328 0.388438 -0.757444 7 1 0 0.412594 0.142540 -1.814084 8 6 0 1.569392 0.317061 -0.006573 9 1 0 1.103961 -0.190109 1.142844 10 1 0 1.907093 1.297322 0.313891 11 6 0 2.655773 -0.576765 -0.535281 12 1 0 3.069185 -0.152617 -1.455765 13 1 0 3.472939 -0.663554 0.179189 14 1 0 2.299968 -1.578454 -0.769706 15 6 0 -2.196730 -0.267574 -0.732907 16 1 0 -2.495854 0.745472 -0.476115 17 1 0 -2.200278 -0.351501 -1.819102 18 1 0 -2.923641 -0.969142 -0.327258 19 8 0 -0.893965 -0.334337 1.210913 20 8 0 0.285123 -0.716846 1.837988 21 8 0 -0.249099 1.713016 -0.814673 22 8 0 -0.235093 2.311332 0.478133 23 1 0 -0.838033 1.749654 0.987767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090049 0.000000 3 H 1.085325 1.771918 0.000000 4 H 1.089133 1.767654 1.758156 0.000000 5 C 1.521630 2.152898 2.175898 2.144430 0.000000 6 C 2.566819 2.794221 2.858976 3.503258 1.565109 7 H 2.720055 2.498024 3.099666 3.712809 2.158654 8 C 3.161637 3.540269 2.898155 4.139073 2.560685 9 H 2.926764 3.674665 2.526434 3.669091 2.376678 10 H 4.183449 4.579596 3.944307 5.117960 3.356523 11 C 3.455603 3.582052 2.886875 4.480027 3.485592 12 H 4.133567 4.006487 3.726254 5.205544 4.105209 13 H 4.229364 4.484833 3.467171 5.166480 4.303748 14 H 2.822974 2.847221 2.155086 3.797716 3.313004 15 C 2.501448 2.797641 3.455894 2.671294 1.519031 16 H 3.459005 3.804453 4.307648 3.669581 2.171760 17 H 2.777790 2.632143 3.798896 3.046511 2.146102 18 H 2.690587 3.098976 3.665667 2.399529 2.145863 19 O 2.447242 3.382193 2.705751 2.728310 1.438083 20 O 2.776487 3.760005 2.454714 3.179214 2.318345 21 O 3.790361 3.999548 4.212907 4.577978 2.458957 22 O 4.476000 4.962731 4.740561 5.143903 3.044779 23 H 4.093876 4.731955 4.411779 4.596279 2.632997 6 7 8 9 10 6 C 0.000000 7 H 1.094959 0.000000 8 C 1.507346 2.153075 0.000000 9 H 2.156570 3.054843 1.339778 0.000000 10 H 2.161597 2.845228 1.085196 1.882720 0.000000 11 C 2.588432 2.680409 1.502891 2.318130 2.189479 12 H 2.940682 2.696847 2.137787 3.258263 2.566021 13 H 3.504163 3.740139 2.149328 2.600930 2.512977 14 H 2.830661 2.759480 2.170044 2.648732 3.098164 15 C 2.547109 2.854069 3.879824 3.797237 4.515091 16 H 2.797360 3.257722 4.114636 4.056477 4.507171 17 H 2.783687 2.659173 4.235876 4.440402 4.913122 18 H 3.491594 3.817977 4.684495 4.357714 5.374376 19 O 2.395512 3.329432 2.823955 2.004282 3.363463 20 O 2.821055 3.753987 2.474008 1.196317 3.001755 21 O 1.421756 1.975614 2.430766 3.047052 2.468931 22 O 2.339571 3.221399 2.732805 2.914123 2.375743 23 H 2.472625 3.463705 2.972664 2.749195 2.862592 11 12 13 14 15 11 C 0.000000 12 H 1.094578 0.000000 13 H 1.088926 1.759872 0.000000 14 H 1.088546 1.759369 1.764456 0.000000 15 C 4.866359 5.316540 5.756203 4.684022 0.000000 16 H 5.318935 5.721532 6.167761 5.337297 1.087051 17 H 5.027939 5.285717 6.022951 4.781094 1.089439 18 H 5.597061 6.152576 6.423870 5.277605 1.088645 19 O 3.963409 4.780246 4.499188 3.958774 2.340959 20 O 3.357381 4.349502 3.593971 3.406177 3.601519 21 O 3.709372 3.860388 4.526524 4.163357 2.778973 22 O 4.210133 4.552940 4.763278 4.807709 3.459103 23 H 4.465265 4.985563 5.006182 4.900211 2.979259 16 17 18 19 20 16 H 0.000000 17 H 1.759071 0.000000 18 H 1.773432 1.769275 0.000000 19 O 2.564781 3.299658 2.624601 0.000000 20 O 3.902215 4.436778 3.879189 1.389167 0.000000 21 O 2.469549 3.013007 3.818995 2.951357 3.636789 22 O 2.910935 4.028637 4.317227 2.823232 3.360013 23 H 2.428930 3.761526 3.670273 2.096650 2.840419 21 22 23 21 O 0.000000 22 O 1.424614 0.000000 23 H 1.896570 0.968889 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 -0.378738 -2.062651 -0.507779 2 1 0 -0.268499 -2.200951 -1.583384 3 1 0 0.551432 -2.332748 -0.018125 4 1 0 -1.153744 -2.739835 -0.151412 5 6 0 -0.787010 -0.627760 -0.208181 6 6 0 0.248067 0.414868 -0.747727 7 1 0 0.406657 0.193564 -1.808297 8 6 0 1.554956 0.386038 0.002806 9 1 0 1.111399 -0.159964 1.143045 10 1 0 1.850798 1.374110 0.340212 11 6 0 2.678262 -0.451786 -0.540257 12 1 0 3.073358 0.005165 -1.453053 13 1 0 3.498347 -0.516064 0.173248 14 1 0 2.365238 -1.463499 -0.792016 15 6 0 -2.182979 -0.345165 -0.736259 16 1 0 -2.524777 0.649761 -0.462440 17 1 0 -2.182928 -0.410595 -1.823731 18 1 0 -2.879516 -1.083734 -0.343196 19 8 0 -0.878622 -0.389866 1.207127 20 8 0 0.315596 -0.732726 1.828475 21 8 0 -0.321035 1.717285 -0.782728 22 8 0 -0.332445 2.293480 0.520113 23 1 0 -0.911056 1.698132 1.019628 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4103293 1.3325972 1.0376232 ********************************************************************** 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 -- -19.33280 -19.31767 -19.31496 -19.30599 -10.36993 Alpha occ. eigenvalues -- -10.36240 -10.31765 -10.29754 -10.29052 -10.29004 Alpha occ. eigenvalues -- -1.25812 -1.23661 -1.02690 -1.00391 -0.91681 Alpha occ. eigenvalues -- -0.87503 -0.80792 -0.79939 -0.72018 -0.69863 Alpha occ. eigenvalues -- -0.63989 -0.60922 -0.58960 -0.57438 -0.56557 Alpha occ. eigenvalues -- -0.55357 -0.53753 -0.52493 -0.50223 -0.49506 Alpha occ. eigenvalues -- -0.48830 -0.48090 -0.47269 -0.46372 -0.45491 Alpha occ. eigenvalues -- -0.44813 -0.43395 -0.39899 -0.36480 -0.34743 Alpha occ. eigenvalues -- -0.30946 Alpha virt. eigenvalues -- 0.02609 0.03235 0.03732 0.04025 0.05127 Alpha virt. eigenvalues -- 0.05310 0.05545 0.05753 0.06620 0.07336 Alpha virt. eigenvalues -- 0.07729 0.07993 0.08922 0.09611 0.09729 Alpha virt. eigenvalues -- 0.10635 0.10988 0.11263 0.11970 0.12115 Alpha virt. eigenvalues -- 0.12335 0.12728 0.13201 0.13788 0.14040 Alpha virt. eigenvalues -- 0.14210 0.14492 0.14934 0.15378 0.15769 Alpha virt. eigenvalues -- 0.16450 0.16632 0.17154 0.17675 0.18785 Alpha virt. eigenvalues -- 0.18888 0.19135 0.19476 0.19842 0.21039 Alpha virt. eigenvalues -- 0.21421 0.21623 0.21681 0.22381 0.23544 Alpha virt. eigenvalues -- 0.24025 0.24320 0.24583 0.25514 0.25821 Alpha virt. eigenvalues -- 0.25839 0.26368 0.26723 0.27123 0.27264 Alpha virt. eigenvalues -- 0.27559 0.28346 0.28917 0.29159 0.29764 Alpha virt. eigenvalues -- 0.30439 0.31130 0.31356 0.31855 0.32299 Alpha virt. eigenvalues -- 0.32716 0.33269 0.33324 0.34083 0.34474 Alpha virt. eigenvalues -- 0.34900 0.35064 0.35266 0.36176 0.36413 Alpha virt. eigenvalues -- 0.36770 0.37247 0.37770 0.38457 0.38945 Alpha virt. eigenvalues -- 0.39056 0.39796 0.39908 0.40694 0.40978 Alpha virt. eigenvalues -- 0.41462 0.41558 0.42009 0.42747 0.43579 Alpha virt. eigenvalues -- 0.43824 0.44131 0.44584 0.45723 0.46050 Alpha virt. eigenvalues -- 0.46229 0.46672 0.46730 0.47076 0.47535 Alpha virt. eigenvalues -- 0.47841 0.48306 0.48514 0.48982 0.49726 Alpha virt. eigenvalues -- 0.50518 0.50967 0.51272 0.51623 0.52166 Alpha virt. eigenvalues -- 0.52618 0.53002 0.53648 0.54218 0.54822 Alpha virt. eigenvalues -- 0.55492 0.55791 0.56203 0.56535 0.57135 Alpha virt. eigenvalues -- 0.57646 0.58276 0.58599 0.58723 0.59060 Alpha virt. eigenvalues -- 0.60031 0.60501 0.60813 0.61614 0.61836 Alpha virt. eigenvalues -- 0.62851 0.63191 0.63578 0.63885 0.65006 Alpha virt. eigenvalues -- 0.65284 0.65505 0.66061 0.66953 0.67548 Alpha virt. eigenvalues -- 0.67966 0.68982 0.69970 0.70422 0.71668 Alpha virt. eigenvalues -- 0.72103 0.72573 0.73239 0.74421 0.74824 Alpha virt. eigenvalues -- 0.75677 0.76286 0.77259 0.77505 0.77805 Alpha virt. eigenvalues -- 0.78857 0.79130 0.79591 0.80477 0.80994 Alpha virt. eigenvalues -- 0.82052 0.82789 0.83278 0.83471 0.84217 Alpha virt. eigenvalues -- 0.84899 0.85019 0.86113 0.86614 0.86988 Alpha virt. eigenvalues -- 0.87576 0.88036 0.88589 0.89141 0.89917 Alpha virt. eigenvalues -- 0.90712 0.91005 0.91412 0.91936 0.92603 Alpha virt. eigenvalues -- 0.93225 0.93778 0.94318 0.94639 0.95585 Alpha virt. eigenvalues -- 0.95625 0.96730 0.97343 0.97964 0.98336 Alpha virt. eigenvalues -- 0.98792 0.99716 0.99868 1.00590 1.01009 Alpha virt. eigenvalues -- 1.02388 1.02964 1.03417 1.03960 1.04390 Alpha virt. eigenvalues -- 1.04900 1.05246 1.05873 1.06485 1.07078 Alpha virt. eigenvalues -- 1.07883 1.08043 1.09143 1.09697 1.09823 Alpha virt. eigenvalues -- 1.10656 1.11276 1.11843 1.12730 1.13563 Alpha virt. eigenvalues -- 1.13757 1.14372 1.14933 1.15438 1.16791 Alpha virt. eigenvalues -- 1.17235 1.17814 1.18375 1.18647 1.19625 Alpha virt. eigenvalues -- 1.19808 1.20297 1.21311 1.21648 1.22396 Alpha virt. eigenvalues -- 1.23120 1.23332 1.24206 1.25519 1.25978 Alpha virt. eigenvalues -- 1.27095 1.27434 1.28224 1.29393 1.29578 Alpha virt. eigenvalues -- 1.30522 1.31606 1.31750 1.32445 1.33534 Alpha virt. eigenvalues -- 1.34569 1.35086 1.35967 1.36334 1.36662 Alpha virt. eigenvalues -- 1.37440 1.38260 1.38889 1.39303 1.40242 Alpha virt. eigenvalues -- 1.40871 1.41641 1.42214 1.42697 1.44178 Alpha virt. eigenvalues -- 1.44338 1.44922 1.46513 1.46568 1.47575 Alpha virt. eigenvalues -- 1.48924 1.49679 1.50143 1.50568 1.50894 Alpha virt. eigenvalues -- 1.52053 1.52501 1.53482 1.54070 1.54311 Alpha virt. eigenvalues -- 1.55580 1.56068 1.56479 1.57031 1.57495 Alpha virt. eigenvalues -- 1.57591 1.58878 1.59297 1.59917 1.60864 Alpha virt. eigenvalues -- 1.61658 1.61926 1.62858 1.63720 1.64834 Alpha virt. eigenvalues -- 1.64844 1.65200 1.65960 1.66698 1.67136 Alpha virt. eigenvalues -- 1.67251 1.67594 1.68687 1.69312 1.70045 Alpha virt. eigenvalues -- 1.70533 1.70804 1.72003 1.73120 1.73729 Alpha virt. eigenvalues -- 1.74778 1.75314 1.75423 1.76823 1.77694 Alpha virt. eigenvalues -- 1.78246 1.78463 1.78944 1.79667 1.80185 Alpha virt. eigenvalues -- 1.80830 1.81330 1.82494 1.82995 1.83759 Alpha virt. eigenvalues -- 1.84123 1.84564 1.85392 1.86872 1.87372 Alpha virt. eigenvalues -- 1.88518 1.89862 1.90215 1.91165 1.91716 Alpha virt. eigenvalues -- 1.92693 1.93446 1.94889 1.96452 1.97021 Alpha virt. eigenvalues -- 1.97663 1.98827 1.99278 1.99967 2.01058 Alpha virt. eigenvalues -- 2.02060 2.02482 2.03498 2.04105 2.04321 Alpha virt. eigenvalues -- 2.06636 2.07447 2.08033 2.08907 2.09548 Alpha virt. eigenvalues -- 2.10308 2.11187 2.12088 2.13605 2.13684 Alpha virt. eigenvalues -- 2.14749 2.15623 2.16449 2.17705 2.18415 Alpha virt. eigenvalues -- 2.18877 2.19834 2.21089 2.21883 2.22708 Alpha virt. eigenvalues -- 2.23379 2.24674 2.25951 2.26465 2.27402 Alpha virt. eigenvalues -- 2.28962 2.29562 2.30558 2.31656 2.32558 Alpha virt. eigenvalues -- 2.34142 2.34585 2.36185 2.37091 2.38205 Alpha virt. eigenvalues -- 2.38534 2.40653 2.41612 2.42475 2.43130 Alpha virt. eigenvalues -- 2.44684 2.44775 2.46257 2.47856 2.48601 Alpha virt. eigenvalues -- 2.51940 2.52490 2.53700 2.56874 2.57560 Alpha virt. eigenvalues -- 2.59339 2.61428 2.61959 2.63211 2.63482 Alpha virt. eigenvalues -- 2.64691 2.67275 2.67990 2.69522 2.70357 Alpha virt. eigenvalues -- 2.73061 2.74884 2.76605 2.79136 2.79749 Alpha virt. eigenvalues -- 2.80501 2.81907 2.84133 2.86037 2.87077 Alpha virt. eigenvalues -- 2.87863 2.88068 2.90815 2.94026 2.95393 Alpha virt. eigenvalues -- 2.96080 2.97193 3.00435 3.01218 3.03188 Alpha virt. eigenvalues -- 3.04276 3.06226 3.07851 3.08505 3.10571 Alpha virt. eigenvalues -- 3.13137 3.14833 3.16264 3.17518 3.18684 Alpha virt. eigenvalues -- 3.21233 3.22275 3.24262 3.25336 3.25900 Alpha virt. eigenvalues -- 3.28265 3.28991 3.29806 3.31231 3.33451 Alpha virt. eigenvalues -- 3.35668 3.37258 3.37491 3.39178 3.39592 Alpha virt. eigenvalues -- 3.40307 3.41155 3.43891 3.44670 3.45615 Alpha virt. eigenvalues -- 3.47518 3.48275 3.49081 3.49712 3.51086 Alpha virt. eigenvalues -- 3.52168 3.52709 3.54271 3.54900 3.55230 Alpha virt. eigenvalues -- 3.56652 3.58305 3.58792 3.59978 3.60986 Alpha virt. eigenvalues -- 3.61739 3.63627 3.64293 3.64806 3.66394 Alpha virt. eigenvalues -- 3.67781 3.68933 3.69085 3.71042 3.71108 Alpha virt. eigenvalues -- 3.72859 3.73636 3.74623 3.74939 3.76839 Alpha virt. eigenvalues -- 3.77642 3.78821 3.79210 3.80402 3.80715 Alpha virt. eigenvalues -- 3.81854 3.83573 3.84736 3.85755 3.86991 Alpha virt. eigenvalues -- 3.88237 3.89331 3.91138 3.92308 3.92815 Alpha virt. eigenvalues -- 3.93345 3.95946 3.97271 3.97781 3.99092 Alpha virt. eigenvalues -- 4.00138 4.01519 4.01960 4.03284 4.04711 Alpha virt. eigenvalues -- 4.05095 4.05450 4.06464 4.07290 4.09094 Alpha virt. eigenvalues -- 4.09992 4.12771 4.13314 4.14327 4.15324 Alpha virt. eigenvalues -- 4.16670 4.17705 4.19185 4.19817 4.20957 Alpha virt. eigenvalues -- 4.21964 4.23646 4.25030 4.25838 4.27235 Alpha virt. eigenvalues -- 4.28789 4.30075 4.30825 4.33010 4.33655 Alpha virt. eigenvalues -- 4.34199 4.36286 4.37343 4.37915 4.39187 Alpha virt. eigenvalues -- 4.40012 4.40773 4.42840 4.44671 4.46172 Alpha virt. eigenvalues -- 4.46977 4.47751 4.49576 4.52730 4.54834 Alpha virt. eigenvalues -- 4.56610 4.57805 4.59079 4.60463 4.61626 Alpha virt. eigenvalues -- 4.62739 4.63350 4.64112 4.65690 4.67820 Alpha virt. eigenvalues -- 4.68627 4.68844 4.69551 4.71002 4.71858 Alpha virt. eigenvalues -- 4.72946 4.73695 4.75935 4.76267 4.77176 Alpha virt. eigenvalues -- 4.79195 4.81499 4.81941 4.84320 4.84591 Alpha virt. eigenvalues -- 4.87579 4.89137 4.91327 4.92137 4.93543 Alpha virt. eigenvalues -- 4.94745 4.96483 4.97630 4.99670 4.99888 Alpha virt. eigenvalues -- 5.01393 5.02635 5.04697 5.05864 5.06685 Alpha virt. eigenvalues -- 5.07777 5.09117 5.11546 5.11749 5.12902 Alpha virt. eigenvalues -- 5.14442 5.16329 5.16781 5.17447 5.19952 Alpha virt. eigenvalues -- 5.20546 5.21742 5.23638 5.24213 5.26496 Alpha virt. eigenvalues -- 5.27131 5.29297 5.29832 5.30289 5.31774 Alpha virt. eigenvalues -- 5.33295 5.36086 5.37900 5.38568 5.39974 Alpha virt. eigenvalues -- 5.40957 5.43472 5.45630 5.46356 5.49065 Alpha virt. eigenvalues -- 5.50974 5.53490 5.54295 5.55852 5.57010 Alpha virt. eigenvalues -- 5.60617 5.61091 5.62097 5.65604 5.67008 Alpha virt. eigenvalues -- 5.69233 5.74736 5.77260 5.80150 5.82617 Alpha virt. eigenvalues -- 5.84460 5.86496 5.90947 5.91529 5.93145 Alpha virt. eigenvalues -- 5.94276 5.98436 5.99256 6.03428 6.05849 Alpha virt. eigenvalues -- 6.06050 6.09400 6.11988 6.13314 6.16942 Alpha virt. eigenvalues -- 6.24878 6.30966 6.32993 6.37191 6.39329 Alpha virt. eigenvalues -- 6.42174 6.47918 6.52152 6.53207 6.55112 Alpha virt. eigenvalues -- 6.57379 6.58763 6.59800 6.60967 6.62754 Alpha virt. eigenvalues -- 6.65298 6.68554 6.69554 6.71342 6.74321 Alpha virt. eigenvalues -- 6.76862 6.79618 6.80474 6.82744 6.84594 Alpha virt. eigenvalues -- 6.86451 6.92181 6.98498 6.99807 7.01981 Alpha virt. eigenvalues -- 7.03880 7.06604 7.07988 7.08662 7.10460 Alpha virt. eigenvalues -- 7.13222 7.14036 7.15719 7.17472 7.19599 Alpha virt. eigenvalues -- 7.24705 7.27345 7.31981 7.40627 7.45334 Alpha virt. eigenvalues -- 7.49285 7.49991 7.60176 7.65171 7.72086 Alpha virt. eigenvalues -- 7.75986 7.87405 7.93891 8.04736 8.07926 Alpha virt. eigenvalues -- 8.23302 8.43393 8.51949 14.69312 15.70984 Alpha virt. eigenvalues -- 16.15468 16.34210 17.36946 17.71337 18.28891 Alpha virt. eigenvalues -- 18.62176 18.92783 19.66643 Beta occ. eigenvalues -- -19.33086 -19.31760 -19.30588 -19.30412 -10.36948 Beta occ. eigenvalues -- -10.36254 -10.31034 -10.29772 -10.29051 -10.29006 Beta occ. eigenvalues -- -1.24817 -1.23329 -1.02447 -0.98828 -0.90648 Beta occ. eigenvalues -- -0.86750 -0.80744 -0.79686 -0.70733 -0.69038 Beta occ. eigenvalues -- -0.63490 -0.60151 -0.58420 -0.56978 -0.56143 Beta occ. eigenvalues -- -0.53949 -0.53037 -0.51179 -0.50074 -0.49332 Beta occ. eigenvalues -- -0.48651 -0.47814 -0.46816 -0.45417 -0.45112 Beta occ. eigenvalues -- -0.43427 -0.41933 -0.39255 -0.35796 -0.33544 Beta virt. eigenvalues -- -0.04907 0.02751 0.03313 0.03898 0.04091 Beta virt. eigenvalues -- 0.05200 0.05467 0.05578 0.05894 0.06722 Beta virt. eigenvalues -- 0.07425 0.07782 0.08126 0.08986 0.09664 Beta virt. eigenvalues -- 0.09888 0.10735 0.11094 0.11328 0.12074 Beta virt. eigenvalues -- 0.12214 0.12436 0.12901 0.13361 0.13933 Beta virt. eigenvalues -- 0.14114 0.14329 0.14628 0.15179 0.15511 Beta virt. eigenvalues -- 0.15874 0.16541 0.16741 0.17205 0.17787 Beta virt. eigenvalues -- 0.18877 0.18991 0.19180 0.19676 0.19961 Beta virt. eigenvalues -- 0.21171 0.21528 0.21820 0.21823 0.22532 Beta virt. eigenvalues -- 0.23768 0.24126 0.24543 0.24783 0.25655 Beta virt. eigenvalues -- 0.25951 0.25998 0.26517 0.26852 0.27248 Beta virt. eigenvalues -- 0.27420 0.27848 0.28417 0.29030 0.29387 Beta virt. eigenvalues -- 0.29841 0.30674 0.31215 0.31493 0.31987 Beta virt. eigenvalues -- 0.32379 0.32825 0.33390 0.33440 0.34176 Beta virt. eigenvalues -- 0.34638 0.34954 0.35249 0.35345 0.36235 Beta virt. eigenvalues -- 0.36555 0.36979 0.37366 0.37925 0.38655 Beta virt. eigenvalues -- 0.39050 0.39160 0.39937 0.40502 0.40808 Beta virt. eigenvalues -- 0.41207 0.41606 0.41843 0.42147 0.42889 Beta virt. eigenvalues -- 0.43696 0.44096 0.44250 0.44684 0.45852 Beta virt. eigenvalues -- 0.46098 0.46316 0.46727 0.46916 0.47173 Beta virt. eigenvalues -- 0.47608 0.47987 0.48417 0.48744 0.49043 Beta virt. eigenvalues -- 0.49843 0.50663 0.51093 0.51381 0.51732 Beta virt. eigenvalues -- 0.52309 0.52740 0.53189 0.53703 0.54386 Beta virt. eigenvalues -- 0.54900 0.55570 0.55891 0.56266 0.56958 Beta virt. eigenvalues -- 0.57206 0.57740 0.58401 0.58674 0.58848 Beta virt. eigenvalues -- 0.59153 0.60248 0.60640 0.60880 0.61705 Beta virt. eigenvalues -- 0.61994 0.62947 0.63276 0.63696 0.63987 Beta virt. eigenvalues -- 0.65094 0.65478 0.65587 0.66130 0.67022 Beta virt. eigenvalues -- 0.67709 0.68141 0.69144 0.70059 0.70464 Beta virt. eigenvalues -- 0.71721 0.72264 0.72652 0.73283 0.74459 Beta virt. eigenvalues -- 0.74912 0.75756 0.76388 0.77300 0.77557 Beta virt. eigenvalues -- 0.77925 0.78957 0.79208 0.79647 0.80609 Beta virt. eigenvalues -- 0.81126 0.82151 0.82887 0.83380 0.83579 Beta virt. eigenvalues -- 0.84281 0.85007 0.85069 0.86170 0.86726 Beta virt. eigenvalues -- 0.87050 0.87670 0.88144 0.88657 0.89209 Beta virt. eigenvalues -- 0.89998 0.90846 0.91087 0.91512 0.92022 Beta virt. eigenvalues -- 0.92708 0.93300 0.93968 0.94408 0.94720 Beta virt. eigenvalues -- 0.95672 0.95683 0.96831 0.97476 0.98155 Beta virt. eigenvalues -- 0.98438 0.98893 0.99759 0.99965 1.00649 Beta virt. eigenvalues -- 1.01061 1.02512 1.03062 1.03522 1.04015 Beta virt. eigenvalues -- 1.04473 1.04974 1.05373 1.06022 1.06519 Beta virt. eigenvalues -- 1.07170 1.07944 1.08403 1.09208 1.09757 Beta virt. eigenvalues -- 1.09890 1.10715 1.11394 1.11925 1.12840 Beta virt. eigenvalues -- 1.13655 1.13876 1.14518 1.14976 1.15535 Beta virt. eigenvalues -- 1.16902 1.17327 1.17956 1.18425 1.18690 Beta virt. eigenvalues -- 1.19743 1.19885 1.20367 1.21365 1.21682 Beta virt. eigenvalues -- 1.22440 1.23178 1.23409 1.24282 1.25573 Beta virt. eigenvalues -- 1.26056 1.27129 1.27540 1.28292 1.29508 Beta virt. eigenvalues -- 1.29655 1.30578 1.31656 1.31839 1.32482 Beta virt. eigenvalues -- 1.33605 1.34637 1.35142 1.36005 1.36390 Beta virt. eigenvalues -- 1.36703 1.37526 1.38335 1.39010 1.39362 Beta virt. eigenvalues -- 1.40343 1.40984 1.41695 1.42288 1.42753 Beta virt. eigenvalues -- 1.44249 1.44397 1.45034 1.46574 1.46683 Beta virt. eigenvalues -- 1.47655 1.49009 1.49808 1.50212 1.50670 Beta virt. eigenvalues -- 1.51058 1.52254 1.52689 1.53570 1.54199 Beta virt. eigenvalues -- 1.54402 1.55691 1.56185 1.56555 1.57096 Beta virt. eigenvalues -- 1.57596 1.57726 1.58988 1.59465 1.60027 Beta virt. eigenvalues -- 1.60935 1.61854 1.62145 1.62943 1.63909 Beta virt. eigenvalues -- 1.64904 1.64954 1.65304 1.66201 1.66775 Beta virt. eigenvalues -- 1.67249 1.67325 1.67699 1.68760 1.69535 Beta virt. eigenvalues -- 1.70109 1.70646 1.70912 1.72085 1.73214 Beta virt. eigenvalues -- 1.73857 1.74933 1.75396 1.75580 1.77136 Beta virt. eigenvalues -- 1.77787 1.78380 1.78638 1.78997 1.79774 Beta virt. eigenvalues -- 1.80316 1.80887 1.81665 1.82741 1.83093 Beta virt. eigenvalues -- 1.83848 1.84241 1.84773 1.85564 1.86954 Beta virt. eigenvalues -- 1.87454 1.88638 1.89966 1.90388 1.91307 Beta virt. eigenvalues -- 1.91983 1.92879 1.93591 1.95005 1.96630 Beta virt. eigenvalues -- 1.97130 1.97805 1.99018 1.99472 2.00144 Beta virt. eigenvalues -- 2.01203 2.02162 2.02696 2.03680 2.04272 Beta virt. eigenvalues -- 2.04417 2.06728 2.07563 2.08161 2.09073 Beta virt. eigenvalues -- 2.09704 2.10434 2.11280 2.12246 2.13720 Beta virt. eigenvalues -- 2.13964 2.14988 2.15733 2.16691 2.17822 Beta virt. eigenvalues -- 2.18505 2.19027 2.20012 2.21190 2.22060 Beta virt. eigenvalues -- 2.22954 2.23548 2.24924 2.26229 2.26620 Beta virt. eigenvalues -- 2.27485 2.29121 2.29847 2.30734 2.31856 Beta virt. eigenvalues -- 2.32855 2.34295 2.34777 2.36410 2.37363 Beta virt. eigenvalues -- 2.38449 2.38800 2.40811 2.41764 2.42692 Beta virt. eigenvalues -- 2.43377 2.44910 2.44995 2.46533 2.48047 Beta virt. eigenvalues -- 2.48814 2.52156 2.52765 2.53888 2.57179 Beta virt. eigenvalues -- 2.57761 2.59719 2.61618 2.62159 2.63483 Beta virt. eigenvalues -- 2.63909 2.64905 2.67443 2.68255 2.69640 Beta virt. eigenvalues -- 2.70590 2.73227 2.75049 2.76803 2.79450 Beta virt. eigenvalues -- 2.79897 2.80756 2.82039 2.84356 2.86225 Beta virt. eigenvalues -- 2.87293 2.88139 2.88369 2.91031 2.94285 Beta virt. eigenvalues -- 2.95746 2.96415 2.97511 3.00801 3.01478 Beta virt. eigenvalues -- 3.03652 3.04491 3.06450 3.08140 3.08853 Beta virt. eigenvalues -- 3.10764 3.13287 3.15043 3.16476 3.17655 Beta virt. eigenvalues -- 3.18905 3.21353 3.22418 3.24578 3.25597 Beta virt. eigenvalues -- 3.26211 3.28563 3.29351 3.29971 3.31423 Beta virt. eigenvalues -- 3.33553 3.35878 3.37368 3.37601 3.39562 Beta virt. eigenvalues -- 3.39944 3.40457 3.41440 3.44337 3.44964 Beta virt. eigenvalues -- 3.45880 3.47671 3.48465 3.49258 3.49888 Beta virt. eigenvalues -- 3.51253 3.52455 3.53063 3.54489 3.55190 Beta virt. eigenvalues -- 3.55370 3.56829 3.58478 3.59134 3.60258 Beta virt. eigenvalues -- 3.61256 3.62021 3.63815 3.64683 3.65014 Beta virt. eigenvalues -- 3.66612 3.67957 3.69222 3.69485 3.71256 Beta virt. eigenvalues -- 3.71325 3.73274 3.74008 3.74850 3.75247 Beta virt. eigenvalues -- 3.77018 3.78074 3.79171 3.79503 3.80632 Beta virt. eigenvalues -- 3.81073 3.82197 3.83863 3.84892 3.86123 Beta virt. eigenvalues -- 3.87190 3.88481 3.89485 3.91470 3.92541 Beta virt. eigenvalues -- 3.93032 3.93542 3.96156 3.97657 3.98064 Beta virt. eigenvalues -- 3.99249 4.00420 4.01777 4.02179 4.03469 Beta virt. eigenvalues -- 4.04853 4.05348 4.05533 4.06682 4.07452 Beta virt. eigenvalues -- 4.09367 4.10261 4.12870 4.13576 4.14511 Beta virt. eigenvalues -- 4.16255 4.16976 4.18076 4.19443 4.20097 Beta virt. eigenvalues -- 4.21197 4.22285 4.23868 4.25193 4.26156 Beta virt. eigenvalues -- 4.27514 4.28900 4.30224 4.31303 4.33256 Beta virt. eigenvalues -- 4.33802 4.34468 4.36593 4.37632 4.38142 Beta virt. eigenvalues -- 4.39481 4.40339 4.41063 4.43035 4.44750 Beta virt. eigenvalues -- 4.46442 4.47400 4.47969 4.49783 4.53079 Beta virt. eigenvalues -- 4.55066 4.56772 4.57930 4.59485 4.60542 Beta virt. eigenvalues -- 4.61743 4.62932 4.63501 4.64328 4.65936 Beta virt. eigenvalues -- 4.68012 4.68814 4.69093 4.70056 4.71147 Beta virt. eigenvalues -- 4.72015 4.73056 4.73851 4.76176 4.76409 Beta virt. eigenvalues -- 4.77328 4.79419 4.81673 4.82265 4.84475 Beta virt. eigenvalues -- 4.84758 4.87717 4.89281 4.91474 4.92374 Beta virt. eigenvalues -- 4.93808 4.94871 4.96701 4.98098 4.99940 Beta virt. eigenvalues -- 5.00162 5.01702 5.02824 5.04859 5.05996 Beta virt. eigenvalues -- 5.06810 5.07961 5.09234 5.11677 5.11945 Beta virt. eigenvalues -- 5.13128 5.14624 5.16571 5.17041 5.17661 Beta virt. eigenvalues -- 5.20205 5.20672 5.22047 5.23883 5.24567 Beta virt. eigenvalues -- 5.26848 5.27296 5.29570 5.29927 5.30385 Beta virt. eigenvalues -- 5.32105 5.33537 5.36256 5.38063 5.38810 Beta virt. eigenvalues -- 5.40097 5.41077 5.43618 5.45822 5.46550 Beta virt. eigenvalues -- 5.49236 5.51106 5.53818 5.54474 5.56038 Beta virt. eigenvalues -- 5.57322 5.60759 5.61628 5.62584 5.65912 Beta virt. eigenvalues -- 5.67216 5.69676 5.74961 5.77537 5.80624 Beta virt. eigenvalues -- 5.83093 5.84988 5.86919 5.91260 5.91830 Beta virt. eigenvalues -- 5.93260 5.94386 5.98741 5.99349 6.03586 Beta virt. eigenvalues -- 6.06014 6.06207 6.09538 6.12142 6.13564 Beta virt. eigenvalues -- 6.17095 6.25106 6.31487 6.33597 6.37387 Beta virt. eigenvalues -- 6.40079 6.42423 6.48361 6.52323 6.53837 Beta virt. eigenvalues -- 6.55598 6.57557 6.58965 6.59968 6.61093 Beta virt. eigenvalues -- 6.63506 6.65713 6.69032 6.70512 6.71626 Beta virt. eigenvalues -- 6.74621 6.77850 6.79991 6.80613 6.82992 Beta virt. eigenvalues -- 6.84987 6.86711 6.93992 6.98682 7.00092 Beta virt. eigenvalues -- 7.02246 7.04186 7.06832 7.08156 7.09036 Beta virt. eigenvalues -- 7.11696 7.13801 7.14463 7.16662 7.17915 Beta virt. eigenvalues -- 7.20537 7.26202 7.28690 7.32584 7.42067 Beta virt. eigenvalues -- 7.45564 7.50160 7.50606 7.61399 7.66915 Beta virt. eigenvalues -- 7.72171 7.76028 7.88248 7.94279 8.06852 Beta virt. eigenvalues -- 8.09440 8.23401 8.43428 8.52521 14.70640 Beta virt. eigenvalues -- 15.71060 16.15538 16.34407 17.37347 17.71423 Beta virt. eigenvalues -- 18.28900 18.62392 18.93233 19.66699 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.653520 0.488162 0.237080 0.726855 -1.089649 0.055433 2 H 0.488162 0.407023 -0.009023 0.020622 -0.071820 -0.023046 3 H 0.237080 -0.009023 0.563487 -0.134390 0.042644 -0.149552 4 H 0.726855 0.020622 -0.134390 0.670302 -0.311688 0.083959 5 C -1.089649 -0.071820 0.042644 -0.311688 7.585009 -0.537751 6 C 0.055433 -0.023046 -0.149552 0.083959 -0.537751 7.645125 7 H 0.105472 0.022323 -0.016618 0.018157 -0.131128 0.030911 8 C -0.044230 -0.007143 0.030880 -0.014570 0.029640 -0.334320 9 H -0.006427 -0.003912 -0.020571 0.007197 -0.069411 0.016619 10 H 0.015421 -0.000830 0.012299 -0.000362 -0.064969 -0.332885 11 C -0.003119 0.006069 -0.024446 0.003749 -0.011879 0.038950 12 H 0.001380 -0.000247 -0.004883 0.000297 -0.019555 0.020814 13 H -0.004465 0.000100 -0.010202 0.000807 0.003624 0.039915 14 H 0.014606 -0.002804 -0.001361 0.004997 0.013886 -0.072893 15 C -0.453222 -0.055890 0.062103 -0.121741 -1.025216 -0.190537 16 H 0.010655 0.001542 0.001932 0.000292 -0.115247 -0.041310 17 H -0.058914 -0.018475 0.001186 -0.007535 -0.079716 -0.003921 18 H -0.080225 -0.009668 0.009657 -0.043950 -0.075042 -0.015596 19 O 0.021363 -0.014437 -0.002997 -0.024791 -0.622786 0.153797 20 O -0.046561 -0.007506 -0.009644 -0.005713 -0.076154 0.101243 21 O -0.012086 0.001913 0.009790 -0.005294 0.162782 -0.695972 22 O 0.001905 0.000247 -0.003523 0.000870 -0.015591 -0.124210 23 H 0.001700 0.000917 -0.000894 0.001286 -0.078688 0.076539 7 8 9 10 11 12 1 C 0.105472 -0.044230 -0.006427 0.015421 -0.003119 0.001380 2 H 0.022323 -0.007143 -0.003912 -0.000830 0.006069 -0.000247 3 H -0.016618 0.030880 -0.020571 0.012299 -0.024446 -0.004883 4 H 0.018157 -0.014570 0.007197 -0.000362 0.003749 0.000297 5 C -0.131128 0.029640 -0.069411 -0.064969 -0.011879 -0.019555 6 C 0.030911 -0.334320 0.016619 -0.332885 0.038950 0.020814 7 H 0.804135 -0.105358 0.012613 -0.055313 0.011775 -0.008378 8 C -0.105358 6.679371 0.175796 0.257967 -0.224640 -0.027423 9 H 0.012613 0.175796 0.388059 -0.062602 0.017724 0.002564 10 H -0.055313 0.257967 -0.062602 1.159033 -0.245050 -0.025096 11 C 0.011775 -0.224640 0.017724 -0.245050 6.219640 0.481309 12 H -0.008378 -0.027423 0.002564 -0.025096 0.481309 0.391227 13 H 0.005866 -0.022775 0.000386 -0.090155 0.482912 0.031747 14 H -0.010091 -0.019845 -0.012398 0.034462 0.307952 -0.027346 15 C -0.116040 -0.014259 0.003062 0.019102 -0.007171 0.000714 16 H 0.000743 -0.003350 0.000973 -0.001748 -0.000364 0.000112 17 H -0.035754 0.005646 0.002077 0.001727 -0.002840 -0.000007 18 H -0.008384 -0.000308 -0.001395 0.001094 0.000017 0.000009 19 O 0.005856 0.080599 0.052885 0.019759 0.000040 0.001736 20 O -0.008315 -0.265904 -0.002163 -0.009647 0.013012 0.001044 21 O -0.002586 0.089540 -0.001810 0.061497 -0.007941 -0.000016 22 O -0.011405 0.103330 0.040204 -0.129032 0.009165 0.000647 23 H 0.012927 -0.000538 -0.004585 -0.013615 0.004646 -0.000551 13 14 15 16 17 18 1 C -0.004465 0.014606 -0.453222 0.010655 -0.058914 -0.080225 2 H 0.000100 -0.002804 -0.055890 0.001542 -0.018475 -0.009668 3 H -0.010202 -0.001361 0.062103 0.001932 0.001186 0.009657 4 H 0.000807 0.004997 -0.121741 0.000292 -0.007535 -0.043950 5 C 0.003624 0.013886 -1.025216 -0.115247 -0.079716 -0.075042 6 C 0.039915 -0.072893 -0.190537 -0.041310 -0.003921 -0.015596 7 H 0.005866 -0.010091 -0.116040 0.000743 -0.035754 -0.008384 8 C -0.022775 -0.019845 -0.014259 -0.003350 0.005646 -0.000308 9 H 0.000386 -0.012398 0.003062 0.000973 0.002077 -0.001395 10 H -0.090155 0.034462 0.019102 -0.001748 0.001727 0.001094 11 C 0.482912 0.307952 -0.007171 -0.000364 -0.002840 0.000017 12 H 0.031747 -0.027346 0.000714 0.000112 -0.000007 0.000009 13 H 0.422600 -0.039610 -0.002056 -0.000067 -0.000142 -0.000209 14 H -0.039610 0.426150 0.001751 0.000126 -0.000168 0.000013 15 C -0.002056 0.001751 7.823438 0.435841 0.510371 0.555138 16 H -0.000067 0.000126 0.435841 0.398494 -0.019383 -0.002506 17 H -0.000142 -0.000168 0.510371 -0.019383 0.423420 0.013787 18 H -0.000209 0.000013 0.555138 -0.002506 0.013787 0.423442 19 O 0.000271 -0.000851 0.085048 0.028141 -0.001329 0.010215 20 O -0.004150 0.009735 0.012354 -0.001662 0.002491 -0.000630 21 O -0.005106 0.001650 0.020987 0.012066 0.003526 0.005975 22 O 0.002534 -0.000261 0.013662 0.004761 0.000686 -0.000293 23 H 0.000700 0.000252 -0.003666 -0.001329 -0.003219 -0.001523 19 20 21 22 23 1 C 0.021363 -0.046561 -0.012086 0.001905 0.001700 2 H -0.014437 -0.007506 0.001913 0.000247 0.000917 3 H -0.002997 -0.009644 0.009790 -0.003523 -0.000894 4 H -0.024791 -0.005713 -0.005294 0.000870 0.001286 5 C -0.622786 -0.076154 0.162782 -0.015591 -0.078688 6 C 0.153797 0.101243 -0.695972 -0.124210 0.076539 7 H 0.005856 -0.008315 -0.002586 -0.011405 0.012927 8 C 0.080599 -0.265904 0.089540 0.103330 -0.000538 9 H 0.052885 -0.002163 -0.001810 0.040204 -0.004585 10 H 0.019759 -0.009647 0.061497 -0.129032 -0.013615 11 C 0.000040 0.013012 -0.007941 0.009165 0.004646 12 H 0.001736 0.001044 -0.000016 0.000647 -0.000551 13 H 0.000271 -0.004150 -0.005106 0.002534 0.000700 14 H -0.000851 0.009735 0.001650 -0.000261 0.000252 15 C 0.085048 0.012354 0.020987 0.013662 -0.003666 16 H 0.028141 -0.001662 0.012066 0.004761 -0.001329 17 H -0.001329 0.002491 0.003526 0.000686 -0.003219 18 H 0.010215 -0.000630 0.005975 -0.000293 -0.001523 19 O 9.122359 -0.310355 -0.001193 -0.006015 0.014630 20 O -0.310355 9.196206 0.012931 -0.008826 0.006032 21 O -0.001193 0.012931 9.176025 -0.222696 0.032484 22 O -0.006015 -0.008826 -0.222696 8.617896 0.149334 23 H 0.014630 0.006032 0.032484 0.149334 0.562694 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.008036 0.001396 -0.001259 -0.003745 -0.001510 0.001253 2 H 0.001396 0.000098 0.003768 -0.004061 0.002278 -0.004329 3 H -0.001259 0.003768 0.015405 -0.011029 0.007118 -0.016810 4 H -0.003745 -0.004061 -0.011029 0.024847 -0.025132 0.015023 5 C -0.001510 0.002278 0.007118 -0.025132 0.139878 -0.066591 6 C 0.001253 -0.004329 -0.016810 0.015023 -0.066591 0.082906 7 H 0.002537 0.000557 0.000497 0.000345 -0.005715 0.020603 8 C 0.003666 0.002063 0.024800 -0.010010 0.041510 -0.148132 9 H -0.005191 -0.000899 -0.004431 0.001270 0.000768 -0.008231 10 H 0.002633 0.000494 0.002859 -0.000497 0.004428 -0.012701 11 C 0.000341 0.000463 0.000565 0.000032 0.002909 0.012732 12 H -0.000034 0.000005 -0.000080 0.000040 0.000477 0.000907 13 H -0.000558 -0.000113 -0.000967 -0.000053 0.001153 0.002181 14 H 0.000375 -0.000342 -0.004114 0.001101 -0.001203 0.003134 15 C -0.007104 -0.001717 -0.004509 0.007866 -0.037265 0.031752 16 H -0.000352 -0.000130 -0.000481 0.001065 -0.013010 0.008982 17 H -0.001012 -0.000117 0.000277 -0.000866 0.004144 -0.005186 18 H 0.001822 0.000562 0.000500 -0.001214 0.006198 -0.002532 19 O -0.007508 -0.000185 0.000024 0.005902 -0.009179 -0.022823 20 O 0.006442 -0.000293 -0.009007 0.002321 -0.007871 0.065797 21 O 0.000115 0.000274 0.000684 -0.000461 -0.003694 0.002539 22 O 0.000614 0.000113 0.000207 -0.000047 0.006955 -0.009438 23 H 0.000047 -0.000016 0.000041 -0.000045 -0.001118 0.001173 7 8 9 10 11 12 1 C 0.002537 0.003666 -0.005191 0.002633 0.000341 -0.000034 2 H 0.000557 0.002063 -0.000899 0.000494 0.000463 0.000005 3 H 0.000497 0.024800 -0.004431 0.002859 0.000565 -0.000080 4 H 0.000345 -0.010010 0.001270 -0.000497 0.000032 0.000040 5 C -0.005715 0.041510 0.000768 0.004428 0.002909 0.000477 6 C 0.020603 -0.148132 -0.008231 -0.012701 0.012732 0.000907 7 H 0.014605 -0.006269 -0.001967 0.001801 0.000916 0.000473 8 C -0.006269 0.767428 0.009165 0.059404 -0.001670 -0.000766 9 H -0.001967 0.009165 -0.077337 0.001024 0.001217 -0.000487 10 H 0.001801 0.059404 0.001024 -0.043050 0.002460 0.000614 11 C 0.000916 -0.001670 0.001217 0.002460 -0.015369 0.006085 12 H 0.000473 -0.000766 -0.000487 0.000614 0.006085 0.005862 13 H 0.000086 -0.016769 0.002583 -0.001438 0.004492 0.000731 14 H -0.000791 -0.002296 0.003574 -0.002832 0.000345 0.002988 15 C -0.003132 -0.014370 0.000602 -0.003299 -0.001053 0.000075 16 H -0.000267 -0.003767 0.000081 -0.000469 -0.000086 0.000021 17 H -0.000224 0.001165 0.000105 -0.000052 0.000159 -0.000015 18 H 0.000065 0.001086 -0.000584 0.000084 -0.000048 0.000004 19 O 0.000627 0.033377 -0.002394 0.005416 0.000189 -0.000375 20 O 0.000871 -0.156180 -0.040546 -0.017042 0.001783 0.001240 21 O 0.000510 -0.000823 -0.001365 0.002892 0.000327 -0.000099 22 O -0.000073 0.002071 0.000687 0.000595 -0.000543 -0.000058 23 H 0.000042 0.000074 0.000463 0.000037 0.000081 0.000000 13 14 15 16 17 18 1 C -0.000558 0.000375 -0.007104 -0.000352 -0.001012 0.001822 2 H -0.000113 -0.000342 -0.001717 -0.000130 -0.000117 0.000562 3 H -0.000967 -0.004114 -0.004509 -0.000481 0.000277 0.000500 4 H -0.000053 0.001101 0.007866 0.001065 -0.000866 -0.001214 5 C 0.001153 -0.001203 -0.037265 -0.013010 0.004144 0.006198 6 C 0.002181 0.003134 0.031752 0.008982 -0.005186 -0.002532 7 H 0.000086 -0.000791 -0.003132 -0.000267 -0.000224 0.000065 8 C -0.016769 -0.002296 -0.014370 -0.003767 0.001165 0.001086 9 H 0.002583 0.003574 0.000602 0.000081 0.000105 -0.000584 10 H -0.001438 -0.002832 -0.003299 -0.000469 -0.000052 0.000084 11 C 0.004492 0.000345 -0.001053 -0.000086 0.000159 -0.000048 12 H 0.000731 0.002988 0.000075 0.000021 -0.000015 0.000004 13 H 0.006436 0.000800 0.000189 0.000010 0.000019 0.000011 14 H 0.000800 -0.000167 0.000611 0.000021 0.000021 -0.000064 15 C 0.000189 0.000611 0.022056 0.004855 0.000749 -0.005752 16 H 0.000010 0.000021 0.004855 0.002179 -0.000373 -0.000919 17 H 0.000019 0.000021 0.000749 -0.000373 0.000266 0.000301 18 H 0.000011 -0.000064 -0.005752 -0.000919 0.000301 0.000264 19 O -0.000613 -0.000401 0.004296 0.000663 -0.000091 -0.000733 20 O 0.002695 0.001333 0.008196 0.001934 -0.000419 -0.000511 21 O -0.000166 -0.000019 -0.000183 0.000204 0.000452 0.000117 22 O 0.000041 -0.000112 -0.002168 -0.000761 0.000288 -0.000040 23 H -0.000016 0.000026 0.000225 0.000044 -0.000041 0.000094 19 20 21 22 23 1 C -0.007508 0.006442 0.000115 0.000614 0.000047 2 H -0.000185 -0.000293 0.000274 0.000113 -0.000016 3 H 0.000024 -0.009007 0.000684 0.000207 0.000041 4 H 0.005902 0.002321 -0.000461 -0.000047 -0.000045 5 C -0.009179 -0.007871 -0.003694 0.006955 -0.001118 6 C -0.022823 0.065797 0.002539 -0.009438 0.001173 7 H 0.000627 0.000871 0.000510 -0.000073 0.000042 8 C 0.033377 -0.156180 -0.000823 0.002071 0.000074 9 H -0.002394 -0.040546 -0.001365 0.000687 0.000463 10 H 0.005416 -0.017042 0.002892 0.000595 0.000037 11 C 0.000189 0.001783 0.000327 -0.000543 0.000081 12 H -0.000375 0.001240 -0.000099 -0.000058 0.000000 13 H -0.000613 0.002695 -0.000166 0.000041 -0.000016 14 H -0.000401 0.001333 -0.000019 -0.000112 0.000026 15 C 0.004296 0.008196 -0.000183 -0.002168 0.000225 16 H 0.000663 0.001934 0.000204 -0.000761 0.000044 17 H -0.000091 -0.000419 0.000452 0.000288 -0.000041 18 H -0.000733 -0.000511 0.000117 -0.000040 0.000094 19 O 0.097362 -0.042929 0.001157 0.000569 -0.000062 20 O -0.042929 0.584003 -0.001960 -0.000714 -0.000946 21 O 0.001157 -0.001960 0.002374 -0.000457 0.000011 22 O 0.000569 -0.000714 -0.000457 0.006495 0.000157 23 H -0.000062 -0.000946 0.000011 0.000157 -0.000466 Mulliken charges and spin densities: 1 2 1 C -1.534651 0.001004 2 H 0.275882 -0.000132 3 H 0.417047 0.004057 4 H 0.130644 0.002653 5 C 2.558705 0.045526 6 C 0.258688 -0.047791 7 H 0.478590 0.026098 8 C -0.368109 0.584758 9 H 0.465113 -0.121895 10 H 0.448942 0.003359 11 C -1.069510 0.016325 12 H 0.179902 0.017604 13 H 0.187473 0.000734 14 H 0.372050 0.001986 15 C -1.553774 0.000921 16 H 0.291289 -0.000558 17 H 0.266486 -0.000452 18 H 0.220381 -0.001289 19 O -0.611943 0.062288 20 O -0.597816 0.398195 21 O -0.636467 0.002428 22 O -0.423391 0.004379 23 H 0.244467 -0.000197 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.711077 0.007581 5 C 2.558705 0.045526 6 C 0.737278 -0.021693 8 C 0.080833 0.588117 11 C -0.330085 0.036650 15 C -0.775617 -0.001378 19 O -0.611943 0.062288 20 O -0.132703 0.276300 21 O -0.636467 0.002428 22 O -0.178924 0.004182 Electronic spatial extent (au): = 1403.2030 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7581 Y= -2.2275 Z= -2.3599 Tot= 3.3325 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.5476 YY= -67.6407 ZZ= -64.2908 XY= 1.0480 XZ= -0.3447 YZ= 4.0605 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.9454 YY= -5.1477 ZZ= -1.7977 XY= 1.0480 XZ= -0.3447 YZ= 4.0605 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.3999 YYY= -10.7781 ZZZ= -2.9193 XYY= -1.9719 XXY= 4.1793 XXZ= 3.8775 XZZ= -1.1423 YZZ= 6.9746 YYZ= 5.1027 XYZ= -2.7706 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -767.9977 YYYY= -677.6074 ZZZZ= -368.5025 XXXY= -1.1353 XXXZ= 2.4970 YYYX= 5.9176 YYYZ= -3.5516 ZZZX= -4.5112 ZZZY= 6.7111 XXYY= -230.5588 XXZZ= -190.3743 YYZZ= -169.9829 XXYZ= -1.6000 YYXZ= -5.9993 ZZXY= -2.3256 N-N= 6.334948406718D+02 E-N=-2.524687041963D+03 KE= 5.340470064854D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00065 -0.73349 -0.26173 -0.24466 2 H(1) -0.00007 -0.31288 -0.11164 -0.10437 3 H(1) -0.00005 -0.22559 -0.08050 -0.07525 4 H(1) 0.00036 1.61930 0.57781 0.54014 5 C(13) 0.00096 1.07449 0.38340 0.35841 6 C(13) -0.00224 -2.52023 -0.89928 -0.84066 7 H(1) 0.01296 57.93505 20.67266 19.32505 8 C(13) 0.07470 83.97418 29.96407 28.01077 9 H(1) -0.02062 -92.17926 -32.89185 -30.74769 10 H(1) -0.00281 -12.57131 -4.48575 -4.19334 11 C(13) -0.00756 -8.49799 -3.03230 -2.83463 12 H(1) 0.01641 73.33364 26.16726 24.46147 13 H(1) 0.00273 12.19733 4.35231 4.06859 14 H(1) 0.00269 12.00716 4.28445 4.00516 15 C(13) -0.00085 -0.96097 -0.34290 -0.32054 16 H(1) 0.00004 0.16718 0.05965 0.05576 17 H(1) -0.00020 -0.90758 -0.32385 -0.30274 18 H(1) 0.00020 0.89934 0.32091 0.29999 19 O(17) 0.01809 -10.96565 -3.91282 -3.65775 20 O(17) 0.03968 -24.05393 -8.58304 -8.02353 21 O(17) 0.00080 -0.48370 -0.17260 -0.16135 22 O(17) 0.00038 -0.22741 -0.08115 -0.07586 23 H(1) -0.00004 -0.18400 -0.06566 -0.06138 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.003928 0.004257 -0.000329 2 Atom -0.001945 0.000845 0.001100 3 Atom -0.005235 0.006333 -0.001099 4 Atom -0.000931 0.001947 -0.001017 5 Atom 0.007146 -0.011313 0.004166 6 Atom -0.010702 -0.005991 0.016693 7 Atom -0.002559 -0.004651 0.007210 8 Atom -0.274709 -0.118650 0.393359 9 Atom -0.011895 -0.053654 0.065549 10 Atom -0.033976 0.033214 0.000762 11 Atom 0.003804 -0.011067 0.007262 12 Atom 0.001240 -0.003623 0.002383 13 Atom 0.011267 -0.004689 -0.006577 14 Atom -0.003834 0.004745 -0.000910 15 Atom 0.002768 -0.003260 0.000492 16 Atom 0.003055 -0.002006 -0.001049 17 Atom 0.001565 -0.002095 0.000531 18 Atom 0.002930 -0.002216 -0.000714 19 Atom 0.000376 0.117117 -0.117493 20 Atom -0.056876 0.034976 0.021900 21 Atom 0.007593 0.007678 -0.015271 22 Atom -0.011745 -0.003826 0.015571 23 Atom 0.000856 0.004385 -0.005241 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.002298 0.001457 0.005345 2 Atom 0.001807 0.001146 0.003218 3 Atom 0.001600 -0.000976 0.005797 4 Atom 0.003089 0.001354 0.002713 5 Atom 0.027601 -0.022504 -0.023900 6 Atom 0.001144 0.003605 -0.023009 7 Atom -0.000757 0.004643 0.002090 8 Atom 0.122274 -0.220284 -0.404837 9 Atom 0.078288 -0.124853 -0.104846 10 Atom 0.024761 -0.000609 0.015489 11 Atom -0.005112 -0.019900 0.002207 12 Atom -0.001877 -0.007497 -0.000699 13 Atom -0.005751 -0.000773 -0.000720 14 Atom -0.005586 -0.004331 0.006659 15 Atom 0.000213 0.003596 -0.000390 16 Atom -0.001686 0.002169 -0.001225 17 Atom 0.000517 0.002651 0.000010 18 Atom 0.001181 0.002339 0.000425 19 Atom 0.299357 -0.146400 -0.141734 20 Atom 0.909230 -0.914894 -0.964055 21 Atom -0.023046 0.006306 -0.005375 22 Atom -0.007096 0.009525 -0.018546 23 Atom -0.005008 -0.001379 -0.000814 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0045 -0.608 -0.217 -0.203 0.9742 -0.2173 -0.0614 1 C(13) Bbb -0.0038 -0.517 -0.184 -0.172 -0.0666 -0.5360 0.8416 Bcc 0.0084 1.125 0.401 0.375 0.2158 0.8157 0.5367 Baa -0.0029 -1.564 -0.558 -0.522 0.7808 -0.5773 0.2389 2 H(1) Bbb -0.0019 -1.015 -0.362 -0.339 -0.5510 -0.4561 0.6989 Bcc 0.0048 2.579 0.920 0.860 0.2945 0.6773 0.6742 Baa -0.0065 -3.458 -1.234 -1.154 0.8052 -0.3249 0.4960 3 H(1) Bbb -0.0031 -1.644 -0.587 -0.548 -0.5895 -0.3485 0.7287 Bcc 0.0096 5.103 1.821 1.702 0.0639 0.8792 0.4722 Baa -0.0030 -1.622 -0.579 -0.541 0.6667 -0.6298 0.3985 4 H(1) Bbb -0.0023 -1.232 -0.440 -0.411 -0.5771 -0.0980 0.8108 Bcc 0.0053 2.854 1.018 0.952 0.4716 0.7705 0.4288 Baa -0.0331 -4.446 -1.587 -1.483 -0.4231 0.8571 0.2939 5 C(13) Bbb -0.0168 -2.256 -0.805 -0.753 0.6468 0.0585 0.7604 Bcc 0.0499 6.702 2.392 2.236 0.6346 0.5118 -0.5791 Baa -0.0211 -2.832 -1.011 -0.945 -0.2692 0.8110 0.5194 6 C(13) Bbb -0.0100 -1.348 -0.481 -0.450 0.9613 0.2592 0.0934 Bcc 0.0311 4.180 1.491 1.394 0.0588 -0.5244 0.8494 Baa -0.0061 -3.263 -1.164 -1.089 0.5762 0.7526 -0.3188 7 H(1) Bbb -0.0031 -1.680 -0.599 -0.560 0.7356 -0.6475 -0.1990 Bcc 0.0093 4.943 1.764 1.649 0.3562 0.1198 0.9267 Baa -0.3422 -45.917 -16.384 -15.316 -0.5454 0.7925 0.2728 8 C(13) Bbb -0.3405 -45.687 -16.302 -15.240 0.7986 0.3925 0.4563 Bcc 0.6826 91.605 32.687 30.556 -0.2545 -0.4668 0.8470 Baa -0.1162 -62.022 -22.131 -20.688 -0.3041 0.9006 0.3106 9 H(1) Bbb -0.1038 -55.408 -19.771 -18.482 0.7875 0.0542 0.6140 Bcc 0.2201 117.430 41.902 39.170 -0.5361 -0.4313 0.7257 Baa -0.0428 -22.852 -8.154 -7.622 0.9346 -0.3309 0.1306 10 H(1) Bbb -0.0032 -1.716 -0.612 -0.573 -0.2206 -0.2508 0.9426 Bcc 0.0460 24.568 8.766 8.195 0.2792 0.9097 0.3074 Baa -0.0157 -2.110 -0.753 -0.704 0.6816 0.4906 0.5429 11 C(13) Bbb -0.0105 -1.406 -0.502 -0.469 -0.2822 0.8608 -0.4236 Bcc 0.0262 3.516 1.255 1.173 -0.6752 0.1355 0.7251 Baa -0.0068 -3.628 -1.295 -1.210 0.6479 0.5078 0.5677 12 H(1) Bbb -0.0026 -1.375 -0.491 -0.459 -0.3355 0.8594 -0.3859 Bcc 0.0094 5.003 1.785 1.669 -0.6839 0.0596 0.7272 Baa -0.0075 -3.997 -1.426 -1.333 0.2316 0.6592 0.7154 13 H(1) Bbb -0.0056 -3.012 -1.075 -1.005 -0.2017 -0.6869 0.6982 Bcc 0.0131 7.009 2.501 2.338 0.9517 -0.3060 -0.0261 Baa -0.0071 -3.767 -1.344 -1.256 0.8835 0.1723 0.4357 14 H(1) Bbb -0.0052 -2.766 -0.987 -0.923 -0.2410 -0.6304 0.7379 Bcc 0.0122 6.533 2.331 2.179 -0.4018 0.7569 0.5154 Baa -0.0034 -0.458 -0.163 -0.153 -0.1885 0.9448 0.2680 15 C(13) Bbb -0.0020 -0.267 -0.095 -0.089 -0.5603 -0.3276 0.7607 Bcc 0.0054 0.725 0.259 0.242 0.8065 -0.0067 0.5912 Baa -0.0029 -1.522 -0.543 -0.508 0.0552 0.8555 0.5149 16 H(1) Bbb -0.0018 -0.941 -0.336 -0.314 -0.4910 -0.4257 0.7600 Bcc 0.0046 2.463 0.879 0.822 0.8694 -0.2947 0.3966 Baa -0.0023 -1.220 -0.435 -0.407 -0.3335 0.8901 0.3107 17 H(1) Bbb -0.0015 -0.795 -0.284 -0.265 -0.5403 -0.4506 0.7107 Bcc 0.0038 2.015 0.719 0.672 0.7726 0.0692 0.6312 Baa -0.0025 -1.325 -0.473 -0.442 -0.2563 0.9606 0.1080 18 H(1) Bbb -0.0018 -0.975 -0.348 -0.325 -0.3902 -0.2050 0.8976 Bcc 0.0043 2.300 0.821 0.767 0.8843 0.1879 0.4274 Baa -0.2537 18.360 6.551 6.124 0.7942 -0.5228 0.3096 19 O(17) Bbb -0.1840 13.311 4.750 4.440 -0.0428 0.4601 0.8868 Bcc 0.4377 -31.671 -11.301 -10.564 0.6061 0.7176 -0.3430 Baa -0.9390 67.946 24.245 22.664 0.3623 0.4627 0.8091 20 O(17) Bbb -0.9213 66.663 23.787 22.237 0.7464 -0.6639 0.0454 Bcc 1.8603 -134.610 -48.032 -44.901 0.5582 0.5875 -0.5859 Baa -0.0170 1.229 0.439 0.410 -0.3838 -0.1604 0.9094 21 O(17) Bbb -0.0151 1.095 0.391 0.365 0.6050 0.7003 0.3789 Bcc 0.0321 -2.324 -0.829 -0.775 0.6977 -0.6955 0.1717 Baa -0.0162 1.170 0.417 0.390 0.6855 0.6992 0.2029 22 O(17) Bbb -0.0140 1.011 0.361 0.337 0.6754 -0.5068 -0.5358 Bcc 0.0301 -2.181 -0.778 -0.727 0.2718 -0.5043 0.8196 Baa -0.0060 -3.206 -1.144 -1.069 0.3585 0.2433 0.9013 23 H(1) Bbb -0.0019 -1.026 -0.366 -0.342 0.7323 0.5255 -0.4332 Bcc 0.0079 4.232 1.510 1.412 -0.5790 0.8153 0.0102 --------------------------------------------------------------------------------- 1\1\GINC-NODE224\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,-0.4667159253,-2.0558330785,-0.475177397\H,-0.3632523187 ,-2.217020747,-1.5482670485\H,0.4515445583,-2.3567124709,0.0189875707\ H,-1.2694509212,-2.6933810748,-0.107265418\C,-0.8135898412,-0.60002325 92,-0.2001259523\C,0.2643282854,0.3884377178,-0.7574438786\H,0.4125936 125,0.1425402445,-1.8140835963\C,1.5693915853,0.3170609492,-0.00657342 1\H,1.1039612509,-0.1901090113,1.1428436129\H,1.9070929092,1.297321619 3,0.3138908524\C,2.6557731826,-0.5767654065,-0.5352809351\H,3.06918462 17,-0.152617465,-1.4557653133\H,3.4729394871,-0.6635544493,0.179189188 \H,2.2999683005,-1.5784536944,-0.7697063477\C,-2.1967304225,-0.2675742 883,-0.7329068406\H,-2.4958538029,0.7454722667,-0.476115381\H,-2.20027 77627,-0.3515008778,-1.8191024941\H,-2.9236407177,-0.9691419857,-0.327 257926\O,-0.8939652928,-0.3343367109,1.2109133824\O,0.2851227045,-0.71 68460696,1.8379877271\O,-0.2490987223,1.7130160541,-0.8146730188\O,-0. 2350933836,2.3113315355,0.4781325574\H,-0.8380333871,1.749654202,0.987 7670775\\Version=EM64L-G09RevD.01\State=2-A\HF=-537.1378074\S2=0.75819 7\S2-1=0.\S2A=0.750037\RMSD=7.045e-09\RMSF=5.612e-06\Dipole=0.2601358, -0.9039275,-0.9133418\Quadrupole=5.213383,-3.7729684,-1.4404146,0.3957 088,-0.1398483,3.0682973\PG=C01 [X(C6H13O4)]\\@ There ain't no surer way to find out whether you like people or hate them than to travel with them. -- Mark Twain Job cpu time: 8 days 4 hours 17 minutes 45.0 seconds. File lengths (MBytes): RWF= 1884 Int= 0 D2E= 0 Chk= 59 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 25 06:58:17 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-ts08.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,-0.4667159253,-2.0558330785,-0.475177397 H,0,-0.3632523187,-2.217020747,-1.5482670485 H,0,0.4515445583,-2.3567124709,0.0189875707 H,0,-1.2694509212,-2.6933810748,-0.107265418 C,0,-0.8135898412,-0.6000232592,-0.2001259523 C,0,0.2643282854,0.3884377178,-0.7574438786 H,0,0.4125936125,0.1425402445,-1.8140835963 C,0,1.5693915853,0.3170609492,-0.006573421 H,0,1.1039612509,-0.1901090113,1.1428436129 H,0,1.9070929092,1.2973216193,0.3138908524 C,0,2.6557731826,-0.5767654065,-0.5352809351 H,0,3.0691846217,-0.152617465,-1.4557653133 H,0,3.4729394871,-0.6635544493,0.179189188 H,0,2.2999683005,-1.5784536944,-0.7697063477 C,0,-2.1967304225,-0.2675742883,-0.7329068406 H,0,-2.4958538029,0.7454722667,-0.476115381 H,0,-2.2002777627,-0.3515008778,-1.8191024941 H,0,-2.9236407177,-0.9691419857,-0.327257926 O,0,-0.8939652928,-0.3343367109,1.2109133824 O,0,0.2851227045,-0.7168460696,1.8379877271 O,0,-0.2490987223,1.7130160541,-0.8146730188 O,0,-0.2350933836,2.3113315355,0.4781325574 H,0,-0.8380333871,1.749654202,0.9877670775 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.09 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0853 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0891 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5216 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5651 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.519 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4381 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.095 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.5073 calculate D2E/DX2 analytically ! ! R10 R(6,21) 1.4218 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0852 calculate D2E/DX2 analytically ! ! R12 R(8,11) 1.5029 calculate D2E/DX2 analytically ! ! R13 R(9,20) 1.1963 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0946 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0889 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0885 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0871 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0894 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0886 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.3892 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.4246 calculate D2E/DX2 analytically ! ! R22 R(22,23) 0.9689 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.0826 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.4178 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.9416 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 107.9087 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 112.0739 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.3278 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 112.5118 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 110.7051 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 111.5222 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 111.3455 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 105.7359 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 104.6443 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.1607 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 112.8926 calculate D2E/DX2 analytically ! ! A15 A(5,6,21) 110.7331 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 110.661 calculate D2E/DX2 analytically ! ! A17 A(7,6,21) 102.6666 calculate D2E/DX2 analytically ! ! A18 A(8,6,21) 112.1373 calculate D2E/DX2 analytically ! ! A19 A(6,8,10) 111.9476 calculate D2E/DX2 analytically ! ! A20 A(6,8,11) 118.6054 calculate D2E/DX2 analytically ! ! A21 A(10,8,11) 114.5929 calculate D2E/DX2 analytically ! ! A22 A(8,11,12) 109.7793 calculate D2E/DX2 analytically ! ! A23 A(8,11,13) 111.0413 calculate D2E/DX2 analytically ! ! A24 A(8,11,14) 112.7535 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 107.4107 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 107.3933 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 108.255 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 111.8178 calculate D2E/DX2 analytically ! ! A29 A(5,15,17) 109.6211 calculate D2E/DX2 analytically ! ! A30 A(5,15,18) 109.6489 calculate D2E/DX2 analytically ! ! A31 A(16,15,17) 107.8436 calculate D2E/DX2 analytically ! ! A32 A(16,15,18) 109.1966 calculate D2E/DX2 analytically ! ! A33 A(17,15,18) 108.6441 calculate D2E/DX2 analytically ! ! A34 A(5,19,20) 110.1577 calculate D2E/DX2 analytically ! ! A35 A(9,20,19) 101.3863 calculate D2E/DX2 analytically ! ! A36 A(6,21,22) 110.5607 calculate D2E/DX2 analytically ! ! A37 A(21,22,23) 103.1643 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -58.5488 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 66.7522 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,19) -177.1703 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 62.9462 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,15) -171.7527 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,19) -55.6753 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) -177.458 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,15) -52.157 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,19) 63.9205 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) 52.8436 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,8) -69.2461 calculate D2E/DX2 analytically ! ! D12 D(1,5,6,21) 164.0836 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -72.1075 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 165.8028 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,21) 39.1325 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 174.806 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 52.7164 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,21) -73.9539 calculate D2E/DX2 analytically ! ! D19 D(1,5,15,16) 175.4208 calculate D2E/DX2 analytically ! ! D20 D(1,5,15,17) -65.0329 calculate D2E/DX2 analytically ! ! D21 D(1,5,15,18) 54.1545 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) -58.6231 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) 60.9232 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -179.8893 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 55.1474 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 174.6937 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -66.1189 calculate D2E/DX2 analytically ! ! D28 D(1,5,19,20) 54.9315 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) -67.6644 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) 174.6585 calculate D2E/DX2 analytically ! ! D31 D(5,6,8,10) -128.701 calculate D2E/DX2 analytically ! ! D32 D(5,6,8,11) 94.3438 calculate D2E/DX2 analytically ! ! D33 D(7,6,8,10) 111.1979 calculate D2E/DX2 analytically ! ! D34 D(7,6,8,11) -25.7573 calculate D2E/DX2 analytically ! ! D35 D(21,6,8,10) -2.7814 calculate D2E/DX2 analytically ! ! D36 D(21,6,8,11) -139.7366 calculate D2E/DX2 analytically ! ! D37 D(5,6,21,22) 78.4414 calculate D2E/DX2 analytically ! ! D38 D(7,6,21,22) -167.4525 calculate D2E/DX2 analytically ! ! D39 D(8,6,21,22) -48.6462 calculate D2E/DX2 analytically ! ! D40 D(6,8,11,12) 70.7574 calculate D2E/DX2 analytically ! ! D41 D(6,8,11,13) -170.6202 calculate D2E/DX2 analytically ! ! D42 D(6,8,11,14) -48.9323 calculate D2E/DX2 analytically ! ! D43 D(10,8,11,12) -65.1148 calculate D2E/DX2 analytically ! ! D44 D(10,8,11,13) 53.5077 calculate D2E/DX2 analytically ! ! D45 D(10,8,11,14) 175.1955 calculate D2E/DX2 analytically ! ! D46 D(5,19,20,9) 49.7111 calculate D2E/DX2 analytically ! ! D47 D(6,21,22,23) -62.8152 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 -0.466716 -2.055833 -0.475177 2 1 0 -0.363252 -2.217021 -1.548267 3 1 0 0.451545 -2.356712 0.018988 4 1 0 -1.269451 -2.693381 -0.107265 5 6 0 -0.813590 -0.600023 -0.200126 6 6 0 0.264328 0.388438 -0.757444 7 1 0 0.412594 0.142540 -1.814084 8 6 0 1.569392 0.317061 -0.006573 9 1 0 1.103961 -0.190109 1.142844 10 1 0 1.907093 1.297322 0.313891 11 6 0 2.655773 -0.576765 -0.535281 12 1 0 3.069185 -0.152617 -1.455765 13 1 0 3.472939 -0.663554 0.179189 14 1 0 2.299968 -1.578454 -0.769706 15 6 0 -2.196730 -0.267574 -0.732907 16 1 0 -2.495854 0.745472 -0.476115 17 1 0 -2.200278 -0.351501 -1.819102 18 1 0 -2.923641 -0.969142 -0.327258 19 8 0 -0.893965 -0.334337 1.210913 20 8 0 0.285123 -0.716846 1.837988 21 8 0 -0.249099 1.713016 -0.814673 22 8 0 -0.235093 2.311332 0.478133 23 1 0 -0.838033 1.749654 0.987767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090049 0.000000 3 H 1.085325 1.771918 0.000000 4 H 1.089133 1.767654 1.758156 0.000000 5 C 1.521630 2.152898 2.175898 2.144430 0.000000 6 C 2.566819 2.794221 2.858976 3.503258 1.565109 7 H 2.720055 2.498024 3.099666 3.712809 2.158654 8 C 3.161637 3.540269 2.898155 4.139073 2.560685 9 H 2.926764 3.674665 2.526434 3.669091 2.376678 10 H 4.183449 4.579596 3.944307 5.117960 3.356523 11 C 3.455603 3.582052 2.886875 4.480027 3.485592 12 H 4.133567 4.006487 3.726254 5.205544 4.105209 13 H 4.229364 4.484833 3.467171 5.166480 4.303748 14 H 2.822974 2.847221 2.155086 3.797716 3.313004 15 C 2.501448 2.797641 3.455894 2.671294 1.519031 16 H 3.459005 3.804453 4.307648 3.669581 2.171760 17 H 2.777790 2.632143 3.798896 3.046511 2.146102 18 H 2.690587 3.098976 3.665667 2.399529 2.145863 19 O 2.447242 3.382193 2.705751 2.728310 1.438083 20 O 2.776487 3.760005 2.454714 3.179214 2.318345 21 O 3.790361 3.999548 4.212907 4.577978 2.458957 22 O 4.476000 4.962731 4.740561 5.143903 3.044779 23 H 4.093876 4.731955 4.411779 4.596279 2.632997 6 7 8 9 10 6 C 0.000000 7 H 1.094959 0.000000 8 C 1.507346 2.153075 0.000000 9 H 2.156570 3.054843 1.339778 0.000000 10 H 2.161597 2.845228 1.085196 1.882720 0.000000 11 C 2.588432 2.680409 1.502891 2.318130 2.189479 12 H 2.940682 2.696847 2.137787 3.258263 2.566021 13 H 3.504163 3.740139 2.149328 2.600930 2.512977 14 H 2.830661 2.759480 2.170044 2.648732 3.098164 15 C 2.547109 2.854069 3.879824 3.797237 4.515091 16 H 2.797360 3.257722 4.114636 4.056477 4.507171 17 H 2.783687 2.659173 4.235876 4.440402 4.913122 18 H 3.491594 3.817977 4.684495 4.357714 5.374376 19 O 2.395512 3.329432 2.823955 2.004282 3.363463 20 O 2.821055 3.753987 2.474008 1.196317 3.001755 21 O 1.421756 1.975614 2.430766 3.047052 2.468931 22 O 2.339571 3.221399 2.732805 2.914123 2.375743 23 H 2.472625 3.463705 2.972664 2.749195 2.862592 11 12 13 14 15 11 C 0.000000 12 H 1.094578 0.000000 13 H 1.088926 1.759872 0.000000 14 H 1.088546 1.759369 1.764456 0.000000 15 C 4.866359 5.316540 5.756203 4.684022 0.000000 16 H 5.318935 5.721532 6.167761 5.337297 1.087051 17 H 5.027939 5.285717 6.022951 4.781094 1.089439 18 H 5.597061 6.152576 6.423870 5.277605 1.088645 19 O 3.963409 4.780246 4.499188 3.958774 2.340959 20 O 3.357381 4.349502 3.593971 3.406177 3.601519 21 O 3.709372 3.860388 4.526524 4.163357 2.778973 22 O 4.210133 4.552940 4.763278 4.807709 3.459103 23 H 4.465265 4.985563 5.006182 4.900211 2.979259 16 17 18 19 20 16 H 0.000000 17 H 1.759071 0.000000 18 H 1.773432 1.769275 0.000000 19 O 2.564781 3.299658 2.624601 0.000000 20 O 3.902215 4.436778 3.879189 1.389167 0.000000 21 O 2.469549 3.013007 3.818995 2.951357 3.636789 22 O 2.910935 4.028637 4.317227 2.823232 3.360013 23 H 2.428930 3.761526 3.670273 2.096650 2.840419 21 22 23 21 O 0.000000 22 O 1.424614 0.000000 23 H 1.896570 0.968889 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 -0.378738 -2.062651 -0.507779 2 1 0 -0.268499 -2.200951 -1.583384 3 1 0 0.551432 -2.332748 -0.018125 4 1 0 -1.153744 -2.739835 -0.151412 5 6 0 -0.787010 -0.627760 -0.208181 6 6 0 0.248067 0.414868 -0.747727 7 1 0 0.406657 0.193564 -1.808297 8 6 0 1.554956 0.386038 0.002806 9 1 0 1.111399 -0.159964 1.143045 10 1 0 1.850798 1.374110 0.340212 11 6 0 2.678262 -0.451786 -0.540257 12 1 0 3.073358 0.005165 -1.453053 13 1 0 3.498347 -0.516064 0.173248 14 1 0 2.365238 -1.463499 -0.792016 15 6 0 -2.182979 -0.345165 -0.736259 16 1 0 -2.524777 0.649761 -0.462440 17 1 0 -2.182928 -0.410595 -1.823731 18 1 0 -2.879516 -1.083734 -0.343196 19 8 0 -0.878622 -0.389866 1.207127 20 8 0 0.315596 -0.732726 1.828475 21 8 0 -0.321035 1.717285 -0.782728 22 8 0 -0.332445 2.293480 0.520113 23 1 0 -0.911056 1.698132 1.019628 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4103293 1.3325972 1.0376232 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 633.5118913920 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 = 633.4948406718 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.73D-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-ts08.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 = 0.7582 S= 0.5041 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) = -537.137807384 A.U. after 1 cycles NFock= 1 Conv=0.46D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7582, 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 0.11723433D+03 **** Warning!!: The largest beta MO coefficient is 0.11591467D+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= 8.40D+01 2.64D+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= 1.25D+01 5.99D-01. 69 vectors produced by pass 2 Test12= 8.08D-14 1.39D-09 XBig12= 5.21D-01 1.41D-01. 69 vectors produced by pass 3 Test12= 8.08D-14 1.39D-09 XBig12= 9.11D-03 1.66D-02. 69 vectors produced by pass 4 Test12= 8.08D-14 1.39D-09 XBig12= 1.15D-04 1.89D-03. 69 vectors produced by pass 5 Test12= 8.08D-14 1.39D-09 XBig12= 1.26D-06 1.38D-04. 69 vectors produced by pass 6 Test12= 8.08D-14 1.39D-09 XBig12= 1.48D-08 1.15D-05. 58 vectors produced by pass 7 Test12= 8.08D-14 1.39D-09 XBig12= 1.63D-10 9.15D-07. 8 vectors produced by pass 8 Test12= 8.08D-14 1.39D-09 XBig12= 1.88D-12 9.24D-08. 3 vectors produced by pass 9 Test12= 8.08D-14 1.39D-09 XBig12= 2.60D-14 7.92D-09. 3 vectors produced by pass 10 Test12= 8.08D-14 1.39D-09 XBig12= 4.64D-15 3.51D-09. 3 vectors produced by pass 11 Test12= 8.08D-14 1.39D-09 XBig12= 3.27D-15 4.23D-09. 3 vectors produced by pass 12 Test12= 8.08D-14 1.39D-09 XBig12= 1.21D-15 3.20D-09. 3 vectors produced by pass 13 Test12= 8.08D-14 1.39D-09 XBig12= 3.96D-15 3.99D-09. 3 vectors produced by pass 14 Test12= 8.08D-14 1.39D-09 XBig12= 1.55D-15 1.96D-09. 3 vectors produced by pass 15 Test12= 8.08D-14 1.39D-09 XBig12= 3.65D-15 3.52D-09. 3 vectors produced by pass 16 Test12= 8.08D-14 1.39D-09 XBig12= 1.63D-15 1.85D-09. 3 vectors produced by pass 17 Test12= 8.08D-14 1.39D-09 XBig12= 5.06D-15 3.60D-09. 3 vectors produced by pass 18 Test12= 8.08D-14 1.39D-09 XBig12= 1.71D-15 2.47D-09. 3 vectors produced by pass 19 Test12= 8.08D-14 1.39D-09 XBig12= 4.50D-15 3.12D-09. 3 vectors produced by pass 20 Test12= 8.08D-14 1.39D-09 XBig12= 3.72D-15 2.82D-09. 3 vectors produced by pass 21 Test12= 8.08D-14 1.39D-09 XBig12= 2.04D-15 2.80D-09. 3 vectors produced by pass 22 Test12= 8.08D-14 1.39D-09 XBig12= 4.08D-15 2.97D-09. 3 vectors produced by pass 23 Test12= 8.08D-14 1.39D-09 XBig12= 3.89D-15 3.68D-09. 3 vectors produced by pass 24 Test12= 8.08D-14 1.39D-09 XBig12= 1.50D-15 2.27D-09. 1 vectors produced by pass 25 Test12= 8.08D-14 1.39D-09 XBig12= 8.36D-16 1.64D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 598 with 72 vectors. Isotropic polarizability for W= 0.000000 97.92 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 -- -19.33280 -19.31767 -19.31496 -19.30599 -10.36993 Alpha occ. eigenvalues -- -10.36240 -10.31765 -10.29754 -10.29052 -10.29004 Alpha occ. eigenvalues -- -1.25812 -1.23661 -1.02690 -1.00391 -0.91681 Alpha occ. eigenvalues -- -0.87503 -0.80792 -0.79939 -0.72018 -0.69863 Alpha occ. eigenvalues -- -0.63989 -0.60922 -0.58960 -0.57438 -0.56557 Alpha occ. eigenvalues -- -0.55357 -0.53753 -0.52493 -0.50223 -0.49506 Alpha occ. eigenvalues -- -0.48830 -0.48090 -0.47269 -0.46372 -0.45491 Alpha occ. eigenvalues -- -0.44813 -0.43395 -0.39899 -0.36480 -0.34743 Alpha occ. eigenvalues -- -0.30946 Alpha virt. eigenvalues -- 0.02609 0.03235 0.03732 0.04025 0.05127 Alpha virt. eigenvalues -- 0.05310 0.05545 0.05753 0.06620 0.07336 Alpha virt. eigenvalues -- 0.07729 0.07993 0.08922 0.09611 0.09729 Alpha virt. eigenvalues -- 0.10635 0.10988 0.11263 0.11970 0.12115 Alpha virt. eigenvalues -- 0.12335 0.12728 0.13201 0.13788 0.14040 Alpha virt. eigenvalues -- 0.14210 0.14492 0.14934 0.15378 0.15769 Alpha virt. eigenvalues -- 0.16450 0.16632 0.17154 0.17675 0.18785 Alpha virt. eigenvalues -- 0.18888 0.19135 0.19476 0.19842 0.21039 Alpha virt. eigenvalues -- 0.21421 0.21623 0.21681 0.22381 0.23544 Alpha virt. eigenvalues -- 0.24025 0.24320 0.24583 0.25514 0.25821 Alpha virt. eigenvalues -- 0.25839 0.26368 0.26723 0.27123 0.27264 Alpha virt. eigenvalues -- 0.27559 0.28346 0.28917 0.29159 0.29764 Alpha virt. eigenvalues -- 0.30439 0.31130 0.31356 0.31855 0.32299 Alpha virt. eigenvalues -- 0.32716 0.33269 0.33324 0.34083 0.34474 Alpha virt. eigenvalues -- 0.34900 0.35064 0.35266 0.36176 0.36413 Alpha virt. eigenvalues -- 0.36770 0.37247 0.37770 0.38457 0.38945 Alpha virt. eigenvalues -- 0.39056 0.39796 0.39908 0.40694 0.40978 Alpha virt. eigenvalues -- 0.41462 0.41558 0.42009 0.42747 0.43579 Alpha virt. eigenvalues -- 0.43824 0.44131 0.44584 0.45723 0.46050 Alpha virt. eigenvalues -- 0.46229 0.46672 0.46730 0.47076 0.47535 Alpha virt. eigenvalues -- 0.47841 0.48306 0.48514 0.48982 0.49726 Alpha virt. eigenvalues -- 0.50518 0.50967 0.51272 0.51623 0.52166 Alpha virt. eigenvalues -- 0.52618 0.53002 0.53648 0.54218 0.54822 Alpha virt. eigenvalues -- 0.55492 0.55791 0.56203 0.56535 0.57135 Alpha virt. eigenvalues -- 0.57646 0.58276 0.58599 0.58723 0.59060 Alpha virt. eigenvalues -- 0.60031 0.60501 0.60813 0.61614 0.61836 Alpha virt. eigenvalues -- 0.62851 0.63191 0.63578 0.63885 0.65006 Alpha virt. eigenvalues -- 0.65284 0.65505 0.66061 0.66953 0.67548 Alpha virt. eigenvalues -- 0.67966 0.68982 0.69970 0.70422 0.71668 Alpha virt. eigenvalues -- 0.72103 0.72573 0.73239 0.74421 0.74824 Alpha virt. eigenvalues -- 0.75677 0.76286 0.77259 0.77505 0.77805 Alpha virt. eigenvalues -- 0.78857 0.79130 0.79591 0.80477 0.80994 Alpha virt. eigenvalues -- 0.82052 0.82789 0.83278 0.83471 0.84217 Alpha virt. eigenvalues -- 0.84899 0.85019 0.86113 0.86614 0.86988 Alpha virt. eigenvalues -- 0.87576 0.88036 0.88589 0.89141 0.89917 Alpha virt. eigenvalues -- 0.90712 0.91005 0.91412 0.91936 0.92603 Alpha virt. eigenvalues -- 0.93225 0.93778 0.94318 0.94639 0.95585 Alpha virt. eigenvalues -- 0.95625 0.96730 0.97343 0.97964 0.98336 Alpha virt. eigenvalues -- 0.98792 0.99716 0.99868 1.00590 1.01009 Alpha virt. eigenvalues -- 1.02388 1.02964 1.03417 1.03960 1.04390 Alpha virt. eigenvalues -- 1.04900 1.05246 1.05873 1.06485 1.07078 Alpha virt. eigenvalues -- 1.07883 1.08043 1.09143 1.09697 1.09823 Alpha virt. eigenvalues -- 1.10656 1.11276 1.11843 1.12730 1.13563 Alpha virt. eigenvalues -- 1.13757 1.14372 1.14933 1.15438 1.16791 Alpha virt. eigenvalues -- 1.17235 1.17814 1.18375 1.18647 1.19625 Alpha virt. eigenvalues -- 1.19808 1.20297 1.21311 1.21648 1.22396 Alpha virt. eigenvalues -- 1.23120 1.23332 1.24206 1.25519 1.25978 Alpha virt. eigenvalues -- 1.27095 1.27434 1.28224 1.29393 1.29578 Alpha virt. eigenvalues -- 1.30522 1.31606 1.31750 1.32445 1.33534 Alpha virt. eigenvalues -- 1.34569 1.35086 1.35967 1.36334 1.36662 Alpha virt. eigenvalues -- 1.37440 1.38260 1.38889 1.39303 1.40242 Alpha virt. eigenvalues -- 1.40871 1.41641 1.42214 1.42697 1.44178 Alpha virt. eigenvalues -- 1.44338 1.44922 1.46513 1.46568 1.47575 Alpha virt. eigenvalues -- 1.48924 1.49679 1.50143 1.50568 1.50894 Alpha virt. eigenvalues -- 1.52053 1.52501 1.53482 1.54070 1.54311 Alpha virt. eigenvalues -- 1.55580 1.56068 1.56479 1.57031 1.57495 Alpha virt. eigenvalues -- 1.57591 1.58878 1.59297 1.59917 1.60864 Alpha virt. eigenvalues -- 1.61658 1.61926 1.62858 1.63720 1.64834 Alpha virt. eigenvalues -- 1.64844 1.65200 1.65960 1.66698 1.67136 Alpha virt. eigenvalues -- 1.67251 1.67594 1.68687 1.69312 1.70045 Alpha virt. eigenvalues -- 1.70533 1.70804 1.72003 1.73120 1.73729 Alpha virt. eigenvalues -- 1.74778 1.75314 1.75423 1.76823 1.77694 Alpha virt. eigenvalues -- 1.78246 1.78463 1.78944 1.79667 1.80185 Alpha virt. eigenvalues -- 1.80830 1.81330 1.82494 1.82995 1.83759 Alpha virt. eigenvalues -- 1.84123 1.84564 1.85392 1.86872 1.87372 Alpha virt. eigenvalues -- 1.88518 1.89862 1.90215 1.91165 1.91716 Alpha virt. eigenvalues -- 1.92693 1.93446 1.94889 1.96452 1.97021 Alpha virt. eigenvalues -- 1.97663 1.98827 1.99278 1.99967 2.01058 Alpha virt. eigenvalues -- 2.02060 2.02482 2.03498 2.04105 2.04321 Alpha virt. eigenvalues -- 2.06636 2.07447 2.08033 2.08907 2.09548 Alpha virt. eigenvalues -- 2.10308 2.11187 2.12088 2.13605 2.13684 Alpha virt. eigenvalues -- 2.14749 2.15623 2.16449 2.17705 2.18415 Alpha virt. eigenvalues -- 2.18877 2.19834 2.21089 2.21883 2.22708 Alpha virt. eigenvalues -- 2.23379 2.24674 2.25951 2.26465 2.27402 Alpha virt. eigenvalues -- 2.28962 2.29562 2.30558 2.31656 2.32558 Alpha virt. eigenvalues -- 2.34142 2.34585 2.36185 2.37091 2.38205 Alpha virt. eigenvalues -- 2.38534 2.40653 2.41612 2.42475 2.43130 Alpha virt. eigenvalues -- 2.44684 2.44775 2.46257 2.47856 2.48601 Alpha virt. eigenvalues -- 2.51940 2.52490 2.53700 2.56874 2.57560 Alpha virt. eigenvalues -- 2.59339 2.61428 2.61959 2.63211 2.63482 Alpha virt. eigenvalues -- 2.64691 2.67275 2.67990 2.69522 2.70357 Alpha virt. eigenvalues -- 2.73061 2.74884 2.76605 2.79136 2.79749 Alpha virt. eigenvalues -- 2.80501 2.81907 2.84133 2.86037 2.87077 Alpha virt. eigenvalues -- 2.87863 2.88068 2.90815 2.94026 2.95393 Alpha virt. eigenvalues -- 2.96080 2.97193 3.00435 3.01218 3.03188 Alpha virt. eigenvalues -- 3.04276 3.06226 3.07851 3.08505 3.10571 Alpha virt. eigenvalues -- 3.13137 3.14833 3.16264 3.17518 3.18684 Alpha virt. eigenvalues -- 3.21233 3.22275 3.24262 3.25336 3.25900 Alpha virt. eigenvalues -- 3.28265 3.28991 3.29806 3.31231 3.33451 Alpha virt. eigenvalues -- 3.35668 3.37258 3.37491 3.39178 3.39592 Alpha virt. eigenvalues -- 3.40307 3.41155 3.43891 3.44670 3.45615 Alpha virt. eigenvalues -- 3.47518 3.48275 3.49081 3.49712 3.51086 Alpha virt. eigenvalues -- 3.52168 3.52709 3.54271 3.54900 3.55230 Alpha virt. eigenvalues -- 3.56652 3.58305 3.58792 3.59978 3.60986 Alpha virt. eigenvalues -- 3.61739 3.63627 3.64293 3.64806 3.66394 Alpha virt. eigenvalues -- 3.67781 3.68933 3.69085 3.71042 3.71108 Alpha virt. eigenvalues -- 3.72859 3.73636 3.74623 3.74939 3.76839 Alpha virt. eigenvalues -- 3.77642 3.78821 3.79210 3.80402 3.80715 Alpha virt. eigenvalues -- 3.81854 3.83573 3.84736 3.85755 3.86991 Alpha virt. eigenvalues -- 3.88237 3.89331 3.91138 3.92308 3.92815 Alpha virt. eigenvalues -- 3.93345 3.95946 3.97271 3.97781 3.99092 Alpha virt. eigenvalues -- 4.00138 4.01519 4.01960 4.03284 4.04711 Alpha virt. eigenvalues -- 4.05095 4.05450 4.06464 4.07290 4.09094 Alpha virt. eigenvalues -- 4.09992 4.12771 4.13314 4.14327 4.15324 Alpha virt. eigenvalues -- 4.16670 4.17705 4.19185 4.19817 4.20957 Alpha virt. eigenvalues -- 4.21964 4.23646 4.25030 4.25838 4.27235 Alpha virt. eigenvalues -- 4.28789 4.30075 4.30825 4.33010 4.33655 Alpha virt. eigenvalues -- 4.34199 4.36286 4.37343 4.37915 4.39187 Alpha virt. eigenvalues -- 4.40012 4.40773 4.42840 4.44671 4.46172 Alpha virt. eigenvalues -- 4.46977 4.47751 4.49576 4.52730 4.54834 Alpha virt. eigenvalues -- 4.56610 4.57805 4.59079 4.60463 4.61626 Alpha virt. eigenvalues -- 4.62739 4.63350 4.64112 4.65690 4.67820 Alpha virt. eigenvalues -- 4.68627 4.68844 4.69551 4.71002 4.71858 Alpha virt. eigenvalues -- 4.72946 4.73695 4.75935 4.76267 4.77176 Alpha virt. eigenvalues -- 4.79195 4.81499 4.81941 4.84320 4.84591 Alpha virt. eigenvalues -- 4.87579 4.89137 4.91327 4.92137 4.93543 Alpha virt. eigenvalues -- 4.94745 4.96483 4.97630 4.99670 4.99888 Alpha virt. eigenvalues -- 5.01393 5.02635 5.04697 5.05864 5.06685 Alpha virt. eigenvalues -- 5.07777 5.09117 5.11546 5.11749 5.12902 Alpha virt. eigenvalues -- 5.14442 5.16329 5.16781 5.17447 5.19952 Alpha virt. eigenvalues -- 5.20546 5.21742 5.23638 5.24213 5.26496 Alpha virt. eigenvalues -- 5.27131 5.29297 5.29832 5.30289 5.31774 Alpha virt. eigenvalues -- 5.33295 5.36086 5.37900 5.38568 5.39974 Alpha virt. eigenvalues -- 5.40957 5.43472 5.45630 5.46356 5.49065 Alpha virt. eigenvalues -- 5.50974 5.53490 5.54295 5.55852 5.57010 Alpha virt. eigenvalues -- 5.60617 5.61091 5.62097 5.65604 5.67008 Alpha virt. eigenvalues -- 5.69233 5.74736 5.77260 5.80150 5.82617 Alpha virt. eigenvalues -- 5.84460 5.86496 5.90947 5.91529 5.93145 Alpha virt. eigenvalues -- 5.94276 5.98436 5.99256 6.03428 6.05849 Alpha virt. eigenvalues -- 6.06050 6.09400 6.11988 6.13314 6.16942 Alpha virt. eigenvalues -- 6.24878 6.30966 6.32993 6.37191 6.39329 Alpha virt. eigenvalues -- 6.42174 6.47918 6.52152 6.53207 6.55112 Alpha virt. eigenvalues -- 6.57379 6.58763 6.59800 6.60967 6.62754 Alpha virt. eigenvalues -- 6.65298 6.68554 6.69554 6.71342 6.74321 Alpha virt. eigenvalues -- 6.76862 6.79618 6.80474 6.82744 6.84594 Alpha virt. eigenvalues -- 6.86451 6.92181 6.98498 6.99807 7.01981 Alpha virt. eigenvalues -- 7.03880 7.06604 7.07988 7.08662 7.10460 Alpha virt. eigenvalues -- 7.13222 7.14036 7.15719 7.17472 7.19599 Alpha virt. eigenvalues -- 7.24705 7.27345 7.31981 7.40627 7.45334 Alpha virt. eigenvalues -- 7.49285 7.49991 7.60176 7.65171 7.72086 Alpha virt. eigenvalues -- 7.75986 7.87405 7.93891 8.04736 8.07926 Alpha virt. eigenvalues -- 8.23302 8.43393 8.51949 14.69312 15.70984 Alpha virt. eigenvalues -- 16.15468 16.34210 17.36946 17.71337 18.28891 Alpha virt. eigenvalues -- 18.62176 18.92783 19.66643 Beta occ. eigenvalues -- -19.33086 -19.31760 -19.30588 -19.30412 -10.36948 Beta occ. eigenvalues -- -10.36254 -10.31034 -10.29772 -10.29051 -10.29006 Beta occ. eigenvalues -- -1.24817 -1.23329 -1.02447 -0.98828 -0.90648 Beta occ. eigenvalues -- -0.86750 -0.80744 -0.79686 -0.70733 -0.69038 Beta occ. eigenvalues -- -0.63490 -0.60151 -0.58420 -0.56978 -0.56143 Beta occ. eigenvalues -- -0.53949 -0.53037 -0.51179 -0.50074 -0.49332 Beta occ. eigenvalues -- -0.48651 -0.47814 -0.46816 -0.45417 -0.45112 Beta occ. eigenvalues -- -0.43427 -0.41933 -0.39255 -0.35796 -0.33544 Beta virt. eigenvalues -- -0.04907 0.02751 0.03313 0.03898 0.04091 Beta virt. eigenvalues -- 0.05200 0.05467 0.05578 0.05894 0.06722 Beta virt. eigenvalues -- 0.07425 0.07782 0.08126 0.08986 0.09664 Beta virt. eigenvalues -- 0.09888 0.10735 0.11094 0.11328 0.12074 Beta virt. eigenvalues -- 0.12214 0.12436 0.12901 0.13361 0.13933 Beta virt. eigenvalues -- 0.14114 0.14329 0.14628 0.15179 0.15511 Beta virt. eigenvalues -- 0.15874 0.16541 0.16741 0.17205 0.17787 Beta virt. eigenvalues -- 0.18877 0.18991 0.19180 0.19676 0.19961 Beta virt. eigenvalues -- 0.21171 0.21528 0.21820 0.21823 0.22532 Beta virt. eigenvalues -- 0.23768 0.24126 0.24543 0.24783 0.25655 Beta virt. eigenvalues -- 0.25951 0.25998 0.26517 0.26852 0.27248 Beta virt. eigenvalues -- 0.27420 0.27848 0.28417 0.29030 0.29387 Beta virt. eigenvalues -- 0.29841 0.30674 0.31215 0.31493 0.31987 Beta virt. eigenvalues -- 0.32379 0.32825 0.33390 0.33440 0.34176 Beta virt. eigenvalues -- 0.34638 0.34954 0.35249 0.35345 0.36235 Beta virt. eigenvalues -- 0.36555 0.36979 0.37366 0.37925 0.38655 Beta virt. eigenvalues -- 0.39050 0.39160 0.39937 0.40502 0.40808 Beta virt. eigenvalues -- 0.41207 0.41606 0.41843 0.42147 0.42889 Beta virt. eigenvalues -- 0.43696 0.44096 0.44250 0.44684 0.45852 Beta virt. eigenvalues -- 0.46098 0.46316 0.46727 0.46916 0.47173 Beta virt. eigenvalues -- 0.47608 0.47987 0.48417 0.48744 0.49043 Beta virt. eigenvalues -- 0.49843 0.50663 0.51093 0.51381 0.51732 Beta virt. eigenvalues -- 0.52309 0.52740 0.53189 0.53703 0.54386 Beta virt. eigenvalues -- 0.54900 0.55570 0.55891 0.56266 0.56958 Beta virt. eigenvalues -- 0.57206 0.57740 0.58401 0.58674 0.58848 Beta virt. eigenvalues -- 0.59153 0.60248 0.60640 0.60880 0.61705 Beta virt. eigenvalues -- 0.61994 0.62947 0.63276 0.63696 0.63987 Beta virt. eigenvalues -- 0.65094 0.65478 0.65587 0.66130 0.67022 Beta virt. eigenvalues -- 0.67709 0.68141 0.69144 0.70059 0.70464 Beta virt. eigenvalues -- 0.71721 0.72264 0.72652 0.73283 0.74459 Beta virt. eigenvalues -- 0.74912 0.75756 0.76388 0.77300 0.77557 Beta virt. eigenvalues -- 0.77925 0.78957 0.79208 0.79647 0.80609 Beta virt. eigenvalues -- 0.81126 0.82151 0.82887 0.83380 0.83579 Beta virt. eigenvalues -- 0.84281 0.85007 0.85069 0.86170 0.86726 Beta virt. eigenvalues -- 0.87050 0.87670 0.88144 0.88657 0.89209 Beta virt. eigenvalues -- 0.89998 0.90846 0.91087 0.91512 0.92022 Beta virt. eigenvalues -- 0.92708 0.93300 0.93968 0.94408 0.94720 Beta virt. eigenvalues -- 0.95672 0.95683 0.96831 0.97476 0.98155 Beta virt. eigenvalues -- 0.98438 0.98893 0.99759 0.99965 1.00649 Beta virt. eigenvalues -- 1.01061 1.02512 1.03062 1.03522 1.04015 Beta virt. eigenvalues -- 1.04473 1.04974 1.05373 1.06022 1.06519 Beta virt. eigenvalues -- 1.07170 1.07944 1.08403 1.09208 1.09757 Beta virt. eigenvalues -- 1.09890 1.10715 1.11394 1.11925 1.12840 Beta virt. eigenvalues -- 1.13655 1.13876 1.14518 1.14976 1.15535 Beta virt. eigenvalues -- 1.16902 1.17327 1.17956 1.18425 1.18690 Beta virt. eigenvalues -- 1.19743 1.19885 1.20367 1.21365 1.21682 Beta virt. eigenvalues -- 1.22440 1.23178 1.23409 1.24282 1.25573 Beta virt. eigenvalues -- 1.26056 1.27129 1.27540 1.28292 1.29508 Beta virt. eigenvalues -- 1.29655 1.30578 1.31656 1.31839 1.32482 Beta virt. eigenvalues -- 1.33605 1.34637 1.35142 1.36005 1.36390 Beta virt. eigenvalues -- 1.36703 1.37526 1.38335 1.39010 1.39362 Beta virt. eigenvalues -- 1.40343 1.40984 1.41695 1.42288 1.42753 Beta virt. eigenvalues -- 1.44249 1.44397 1.45034 1.46574 1.46683 Beta virt. eigenvalues -- 1.47655 1.49009 1.49808 1.50212 1.50670 Beta virt. eigenvalues -- 1.51058 1.52254 1.52689 1.53570 1.54199 Beta virt. eigenvalues -- 1.54402 1.55691 1.56185 1.56555 1.57096 Beta virt. eigenvalues -- 1.57596 1.57726 1.58988 1.59465 1.60027 Beta virt. eigenvalues -- 1.60935 1.61854 1.62145 1.62943 1.63909 Beta virt. eigenvalues -- 1.64904 1.64954 1.65304 1.66201 1.66775 Beta virt. eigenvalues -- 1.67249 1.67325 1.67699 1.68760 1.69535 Beta virt. eigenvalues -- 1.70109 1.70646 1.70912 1.72085 1.73214 Beta virt. eigenvalues -- 1.73857 1.74933 1.75396 1.75580 1.77136 Beta virt. eigenvalues -- 1.77787 1.78380 1.78638 1.78997 1.79774 Beta virt. eigenvalues -- 1.80316 1.80887 1.81665 1.82741 1.83093 Beta virt. eigenvalues -- 1.83848 1.84241 1.84773 1.85564 1.86954 Beta virt. eigenvalues -- 1.87454 1.88638 1.89966 1.90388 1.91307 Beta virt. eigenvalues -- 1.91983 1.92879 1.93591 1.95005 1.96630 Beta virt. eigenvalues -- 1.97130 1.97805 1.99018 1.99472 2.00144 Beta virt. eigenvalues -- 2.01203 2.02162 2.02696 2.03680 2.04272 Beta virt. eigenvalues -- 2.04417 2.06728 2.07563 2.08161 2.09073 Beta virt. eigenvalues -- 2.09704 2.10434 2.11280 2.12246 2.13720 Beta virt. eigenvalues -- 2.13964 2.14988 2.15733 2.16691 2.17822 Beta virt. eigenvalues -- 2.18505 2.19027 2.20012 2.21190 2.22060 Beta virt. eigenvalues -- 2.22954 2.23548 2.24924 2.26229 2.26620 Beta virt. eigenvalues -- 2.27485 2.29121 2.29847 2.30734 2.31856 Beta virt. eigenvalues -- 2.32855 2.34295 2.34777 2.36410 2.37363 Beta virt. eigenvalues -- 2.38449 2.38800 2.40811 2.41764 2.42692 Beta virt. eigenvalues -- 2.43377 2.44910 2.44995 2.46533 2.48047 Beta virt. eigenvalues -- 2.48814 2.52156 2.52765 2.53888 2.57179 Beta virt. eigenvalues -- 2.57761 2.59719 2.61618 2.62159 2.63483 Beta virt. eigenvalues -- 2.63909 2.64905 2.67443 2.68255 2.69640 Beta virt. eigenvalues -- 2.70590 2.73227 2.75049 2.76803 2.79450 Beta virt. eigenvalues -- 2.79897 2.80756 2.82039 2.84356 2.86225 Beta virt. eigenvalues -- 2.87293 2.88139 2.88369 2.91031 2.94285 Beta virt. eigenvalues -- 2.95746 2.96415 2.97511 3.00801 3.01478 Beta virt. eigenvalues -- 3.03652 3.04491 3.06450 3.08140 3.08853 Beta virt. eigenvalues -- 3.10764 3.13287 3.15043 3.16476 3.17655 Beta virt. eigenvalues -- 3.18905 3.21353 3.22418 3.24578 3.25597 Beta virt. eigenvalues -- 3.26211 3.28563 3.29351 3.29971 3.31423 Beta virt. eigenvalues -- 3.33553 3.35878 3.37368 3.37601 3.39562 Beta virt. eigenvalues -- 3.39944 3.40457 3.41440 3.44337 3.44964 Beta virt. eigenvalues -- 3.45880 3.47671 3.48465 3.49258 3.49888 Beta virt. eigenvalues -- 3.51253 3.52455 3.53063 3.54489 3.55190 Beta virt. eigenvalues -- 3.55370 3.56829 3.58478 3.59134 3.60258 Beta virt. eigenvalues -- 3.61256 3.62021 3.63815 3.64683 3.65014 Beta virt. eigenvalues -- 3.66612 3.67957 3.69222 3.69485 3.71256 Beta virt. eigenvalues -- 3.71325 3.73274 3.74008 3.74850 3.75247 Beta virt. eigenvalues -- 3.77018 3.78074 3.79171 3.79503 3.80632 Beta virt. eigenvalues -- 3.81073 3.82197 3.83863 3.84892 3.86123 Beta virt. eigenvalues -- 3.87190 3.88481 3.89485 3.91470 3.92541 Beta virt. eigenvalues -- 3.93032 3.93542 3.96156 3.97657 3.98064 Beta virt. eigenvalues -- 3.99250 4.00420 4.01777 4.02179 4.03469 Beta virt. eigenvalues -- 4.04853 4.05348 4.05533 4.06682 4.07452 Beta virt. eigenvalues -- 4.09367 4.10261 4.12870 4.13576 4.14511 Beta virt. eigenvalues -- 4.16255 4.16976 4.18076 4.19443 4.20097 Beta virt. eigenvalues -- 4.21197 4.22285 4.23868 4.25193 4.26156 Beta virt. eigenvalues -- 4.27514 4.28900 4.30224 4.31303 4.33256 Beta virt. eigenvalues -- 4.33802 4.34468 4.36593 4.37632 4.38142 Beta virt. eigenvalues -- 4.39481 4.40339 4.41063 4.43035 4.44750 Beta virt. eigenvalues -- 4.46442 4.47400 4.47969 4.49783 4.53079 Beta virt. eigenvalues -- 4.55066 4.56772 4.57930 4.59485 4.60542 Beta virt. eigenvalues -- 4.61743 4.62932 4.63501 4.64328 4.65936 Beta virt. eigenvalues -- 4.68012 4.68814 4.69093 4.70056 4.71147 Beta virt. eigenvalues -- 4.72015 4.73056 4.73851 4.76176 4.76409 Beta virt. eigenvalues -- 4.77328 4.79419 4.81673 4.82265 4.84475 Beta virt. eigenvalues -- 4.84758 4.87717 4.89281 4.91474 4.92374 Beta virt. eigenvalues -- 4.93808 4.94871 4.96701 4.98098 4.99940 Beta virt. eigenvalues -- 5.00162 5.01702 5.02824 5.04859 5.05996 Beta virt. eigenvalues -- 5.06810 5.07961 5.09234 5.11677 5.11945 Beta virt. eigenvalues -- 5.13128 5.14624 5.16571 5.17041 5.17661 Beta virt. eigenvalues -- 5.20205 5.20672 5.22047 5.23883 5.24567 Beta virt. eigenvalues -- 5.26848 5.27296 5.29570 5.29927 5.30385 Beta virt. eigenvalues -- 5.32105 5.33537 5.36256 5.38063 5.38810 Beta virt. eigenvalues -- 5.40097 5.41077 5.43618 5.45822 5.46550 Beta virt. eigenvalues -- 5.49236 5.51106 5.53818 5.54474 5.56038 Beta virt. eigenvalues -- 5.57322 5.60759 5.61628 5.62584 5.65912 Beta virt. eigenvalues -- 5.67216 5.69676 5.74961 5.77537 5.80624 Beta virt. eigenvalues -- 5.83093 5.84988 5.86919 5.91260 5.91830 Beta virt. eigenvalues -- 5.93260 5.94386 5.98741 5.99349 6.03586 Beta virt. eigenvalues -- 6.06014 6.06207 6.09538 6.12142 6.13564 Beta virt. eigenvalues -- 6.17095 6.25106 6.31487 6.33597 6.37387 Beta virt. eigenvalues -- 6.40079 6.42423 6.48361 6.52323 6.53837 Beta virt. eigenvalues -- 6.55598 6.57557 6.58965 6.59968 6.61093 Beta virt. eigenvalues -- 6.63506 6.65713 6.69032 6.70512 6.71626 Beta virt. eigenvalues -- 6.74621 6.77850 6.79991 6.80613 6.82992 Beta virt. eigenvalues -- 6.84987 6.86711 6.93992 6.98682 7.00092 Beta virt. eigenvalues -- 7.02246 7.04186 7.06832 7.08156 7.09036 Beta virt. eigenvalues -- 7.11696 7.13801 7.14463 7.16662 7.17915 Beta virt. eigenvalues -- 7.20537 7.26202 7.28690 7.32584 7.42067 Beta virt. eigenvalues -- 7.45564 7.50160 7.50606 7.61399 7.66915 Beta virt. eigenvalues -- 7.72171 7.76028 7.88248 7.94279 8.06851 Beta virt. eigenvalues -- 8.09440 8.23400 8.43428 8.52521 14.70640 Beta virt. eigenvalues -- 15.71060 16.15538 16.34407 17.37347 17.71423 Beta virt. eigenvalues -- 18.28900 18.62392 18.93233 19.66699 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.653521 0.488162 0.237080 0.726855 -1.089650 0.055433 2 H 0.488162 0.407023 -0.009023 0.020622 -0.071820 -0.023046 3 H 0.237080 -0.009023 0.563487 -0.134390 0.042644 -0.149552 4 H 0.726855 0.020622 -0.134390 0.670302 -0.311688 0.083959 5 C -1.089650 -0.071820 0.042644 -0.311688 7.585010 -0.537751 6 C 0.055433 -0.023046 -0.149552 0.083959 -0.537751 7.645125 7 H 0.105472 0.022323 -0.016618 0.018157 -0.131128 0.030911 8 C -0.044230 -0.007143 0.030880 -0.014570 0.029640 -0.334320 9 H -0.006427 -0.003912 -0.020571 0.007197 -0.069411 0.016619 10 H 0.015421 -0.000830 0.012299 -0.000362 -0.064969 -0.332884 11 C -0.003119 0.006069 -0.024446 0.003749 -0.011879 0.038950 12 H 0.001380 -0.000247 -0.004883 0.000297 -0.019555 0.020814 13 H -0.004465 0.000100 -0.010202 0.000807 0.003624 0.039915 14 H 0.014606 -0.002804 -0.001361 0.004997 0.013886 -0.072893 15 C -0.453222 -0.055890 0.062103 -0.121741 -1.025215 -0.190537 16 H 0.010655 0.001542 0.001932 0.000292 -0.115247 -0.041310 17 H -0.058914 -0.018475 0.001186 -0.007535 -0.079716 -0.003921 18 H -0.080225 -0.009668 0.009657 -0.043950 -0.075042 -0.015596 19 O 0.021363 -0.014437 -0.002997 -0.024791 -0.622786 0.153797 20 O -0.046561 -0.007506 -0.009644 -0.005713 -0.076153 0.101243 21 O -0.012086 0.001913 0.009790 -0.005294 0.162782 -0.695972 22 O 0.001905 0.000247 -0.003523 0.000870 -0.015591 -0.124210 23 H 0.001700 0.000917 -0.000894 0.001286 -0.078688 0.076539 7 8 9 10 11 12 1 C 0.105472 -0.044230 -0.006427 0.015421 -0.003119 0.001380 2 H 0.022323 -0.007143 -0.003912 -0.000830 0.006069 -0.000247 3 H -0.016618 0.030880 -0.020571 0.012299 -0.024446 -0.004883 4 H 0.018157 -0.014570 0.007197 -0.000362 0.003749 0.000297 5 C -0.131128 0.029640 -0.069411 -0.064969 -0.011879 -0.019555 6 C 0.030911 -0.334320 0.016619 -0.332884 0.038950 0.020814 7 H 0.804135 -0.105358 0.012613 -0.055313 0.011775 -0.008378 8 C -0.105358 6.679371 0.175796 0.257967 -0.224640 -0.027423 9 H 0.012613 0.175796 0.388059 -0.062602 0.017724 0.002564 10 H -0.055313 0.257967 -0.062602 1.159033 -0.245050 -0.025096 11 C 0.011775 -0.224640 0.017724 -0.245050 6.219639 0.481309 12 H -0.008378 -0.027423 0.002564 -0.025096 0.481309 0.391227 13 H 0.005866 -0.022775 0.000386 -0.090155 0.482912 0.031747 14 H -0.010091 -0.019845 -0.012398 0.034462 0.307952 -0.027346 15 C -0.116040 -0.014258 0.003062 0.019102 -0.007171 0.000714 16 H 0.000743 -0.003350 0.000973 -0.001748 -0.000364 0.000112 17 H -0.035754 0.005646 0.002077 0.001727 -0.002840 -0.000007 18 H -0.008384 -0.000308 -0.001395 0.001094 0.000017 0.000009 19 O 0.005856 0.080599 0.052885 0.019759 0.000040 0.001736 20 O -0.008315 -0.265904 -0.002163 -0.009647 0.013011 0.001044 21 O -0.002586 0.089540 -0.001810 0.061497 -0.007941 -0.000016 22 O -0.011405 0.103330 0.040204 -0.129032 0.009165 0.000647 23 H 0.012927 -0.000538 -0.004585 -0.013615 0.004646 -0.000551 13 14 15 16 17 18 1 C -0.004465 0.014606 -0.453222 0.010655 -0.058914 -0.080225 2 H 0.000100 -0.002804 -0.055890 0.001542 -0.018475 -0.009668 3 H -0.010202 -0.001361 0.062103 0.001932 0.001186 0.009657 4 H 0.000807 0.004997 -0.121741 0.000292 -0.007535 -0.043950 5 C 0.003624 0.013886 -1.025215 -0.115247 -0.079716 -0.075042 6 C 0.039915 -0.072893 -0.190537 -0.041310 -0.003921 -0.015596 7 H 0.005866 -0.010091 -0.116040 0.000743 -0.035754 -0.008384 8 C -0.022775 -0.019845 -0.014258 -0.003350 0.005646 -0.000308 9 H 0.000386 -0.012398 0.003062 0.000973 0.002077 -0.001395 10 H -0.090155 0.034462 0.019102 -0.001748 0.001727 0.001094 11 C 0.482912 0.307952 -0.007171 -0.000364 -0.002840 0.000017 12 H 0.031747 -0.027346 0.000714 0.000112 -0.000007 0.000009 13 H 0.422600 -0.039610 -0.002056 -0.000067 -0.000142 -0.000209 14 H -0.039610 0.426150 0.001751 0.000126 -0.000168 0.000013 15 C -0.002056 0.001751 7.823437 0.435841 0.510371 0.555138 16 H -0.000067 0.000126 0.435841 0.398494 -0.019383 -0.002506 17 H -0.000142 -0.000168 0.510371 -0.019383 0.423420 0.013787 18 H -0.000209 0.000013 0.555138 -0.002506 0.013787 0.423442 19 O 0.000271 -0.000851 0.085048 0.028141 -0.001329 0.010215 20 O -0.004150 0.009735 0.012354 -0.001662 0.002491 -0.000630 21 O -0.005106 0.001650 0.020987 0.012066 0.003526 0.005975 22 O 0.002534 -0.000261 0.013662 0.004761 0.000686 -0.000293 23 H 0.000700 0.000252 -0.003666 -0.001329 -0.003219 -0.001523 19 20 21 22 23 1 C 0.021363 -0.046561 -0.012086 0.001905 0.001700 2 H -0.014437 -0.007506 0.001913 0.000247 0.000917 3 H -0.002997 -0.009644 0.009790 -0.003523 -0.000894 4 H -0.024791 -0.005713 -0.005294 0.000870 0.001286 5 C -0.622786 -0.076153 0.162782 -0.015591 -0.078688 6 C 0.153797 0.101243 -0.695972 -0.124210 0.076539 7 H 0.005856 -0.008315 -0.002586 -0.011405 0.012927 8 C 0.080599 -0.265904 0.089540 0.103330 -0.000538 9 H 0.052885 -0.002163 -0.001810 0.040204 -0.004585 10 H 0.019759 -0.009647 0.061497 -0.129032 -0.013615 11 C 0.000040 0.013011 -0.007941 0.009165 0.004646 12 H 0.001736 0.001044 -0.000016 0.000647 -0.000551 13 H 0.000271 -0.004150 -0.005106 0.002534 0.000700 14 H -0.000851 0.009735 0.001650 -0.000261 0.000252 15 C 0.085048 0.012354 0.020987 0.013662 -0.003666 16 H 0.028141 -0.001662 0.012066 0.004761 -0.001329 17 H -0.001329 0.002491 0.003526 0.000686 -0.003219 18 H 0.010215 -0.000630 0.005975 -0.000293 -0.001523 19 O 9.122359 -0.310355 -0.001193 -0.006015 0.014630 20 O -0.310355 9.196207 0.012931 -0.008826 0.006032 21 O -0.001193 0.012931 9.176025 -0.222696 0.032484 22 O -0.006015 -0.008826 -0.222696 8.617896 0.149334 23 H 0.014630 0.006032 0.032484 0.149334 0.562694 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.008036 0.001396 -0.001259 -0.003745 -0.001510 0.001253 2 H 0.001396 0.000098 0.003768 -0.004061 0.002278 -0.004329 3 H -0.001259 0.003768 0.015405 -0.011029 0.007118 -0.016810 4 H -0.003745 -0.004061 -0.011029 0.024847 -0.025132 0.015023 5 C -0.001510 0.002278 0.007118 -0.025132 0.139878 -0.066591 6 C 0.001253 -0.004329 -0.016810 0.015023 -0.066591 0.082906 7 H 0.002537 0.000557 0.000497 0.000345 -0.005715 0.020603 8 C 0.003666 0.002063 0.024801 -0.010010 0.041510 -0.148132 9 H -0.005191 -0.000899 -0.004431 0.001270 0.000768 -0.008231 10 H 0.002633 0.000494 0.002859 -0.000497 0.004428 -0.012701 11 C 0.000341 0.000463 0.000565 0.000032 0.002909 0.012732 12 H -0.000034 0.000005 -0.000080 0.000040 0.000477 0.000907 13 H -0.000558 -0.000113 -0.000967 -0.000053 0.001153 0.002181 14 H 0.000375 -0.000342 -0.004114 0.001101 -0.001203 0.003134 15 C -0.007104 -0.001717 -0.004509 0.007866 -0.037265 0.031752 16 H -0.000352 -0.000130 -0.000481 0.001065 -0.013011 0.008982 17 H -0.001012 -0.000117 0.000277 -0.000866 0.004144 -0.005186 18 H 0.001822 0.000562 0.000500 -0.001214 0.006198 -0.002532 19 O -0.007508 -0.000185 0.000024 0.005902 -0.009179 -0.022823 20 O 0.006442 -0.000293 -0.009007 0.002321 -0.007871 0.065797 21 O 0.000115 0.000274 0.000684 -0.000461 -0.003694 0.002539 22 O 0.000614 0.000113 0.000207 -0.000047 0.006955 -0.009438 23 H 0.000047 -0.000016 0.000041 -0.000045 -0.001118 0.001173 7 8 9 10 11 12 1 C 0.002537 0.003666 -0.005191 0.002633 0.000341 -0.000034 2 H 0.000557 0.002063 -0.000899 0.000494 0.000463 0.000005 3 H 0.000497 0.024801 -0.004431 0.002859 0.000565 -0.000080 4 H 0.000345 -0.010010 0.001270 -0.000497 0.000032 0.000040 5 C -0.005715 0.041510 0.000768 0.004428 0.002909 0.000477 6 C 0.020603 -0.148132 -0.008231 -0.012701 0.012732 0.000907 7 H 0.014605 -0.006269 -0.001967 0.001801 0.000916 0.000473 8 C -0.006269 0.767428 0.009165 0.059404 -0.001670 -0.000766 9 H -0.001967 0.009165 -0.077337 0.001024 0.001217 -0.000487 10 H 0.001801 0.059404 0.001024 -0.043050 0.002460 0.000614 11 C 0.000916 -0.001670 0.001217 0.002460 -0.015369 0.006085 12 H 0.000473 -0.000766 -0.000487 0.000614 0.006085 0.005862 13 H 0.000086 -0.016769 0.002583 -0.001438 0.004492 0.000731 14 H -0.000791 -0.002296 0.003574 -0.002832 0.000345 0.002988 15 C -0.003132 -0.014370 0.000602 -0.003299 -0.001053 0.000075 16 H -0.000267 -0.003767 0.000081 -0.000469 -0.000086 0.000021 17 H -0.000224 0.001165 0.000105 -0.000052 0.000159 -0.000015 18 H 0.000065 0.001086 -0.000584 0.000084 -0.000048 0.000004 19 O 0.000627 0.033377 -0.002394 0.005416 0.000189 -0.000375 20 O 0.000871 -0.156180 -0.040547 -0.017042 0.001783 0.001240 21 O 0.000510 -0.000823 -0.001365 0.002892 0.000327 -0.000099 22 O -0.000073 0.002071 0.000687 0.000595 -0.000543 -0.000058 23 H 0.000042 0.000074 0.000463 0.000037 0.000081 0.000000 13 14 15 16 17 18 1 C -0.000558 0.000375 -0.007104 -0.000352 -0.001012 0.001822 2 H -0.000113 -0.000342 -0.001717 -0.000130 -0.000117 0.000562 3 H -0.000967 -0.004114 -0.004509 -0.000481 0.000277 0.000500 4 H -0.000053 0.001101 0.007866 0.001065 -0.000866 -0.001214 5 C 0.001153 -0.001203 -0.037265 -0.013011 0.004144 0.006198 6 C 0.002181 0.003134 0.031752 0.008982 -0.005186 -0.002532 7 H 0.000086 -0.000791 -0.003132 -0.000267 -0.000224 0.000065 8 C -0.016769 -0.002296 -0.014370 -0.003767 0.001165 0.001086 9 H 0.002583 0.003574 0.000602 0.000081 0.000105 -0.000584 10 H -0.001438 -0.002832 -0.003299 -0.000469 -0.000052 0.000084 11 C 0.004492 0.000345 -0.001053 -0.000086 0.000159 -0.000048 12 H 0.000731 0.002988 0.000075 0.000021 -0.000015 0.000004 13 H 0.006436 0.000800 0.000189 0.000010 0.000019 0.000011 14 H 0.000800 -0.000167 0.000611 0.000021 0.000021 -0.000064 15 C 0.000189 0.000611 0.022056 0.004855 0.000749 -0.005752 16 H 0.000010 0.000021 0.004855 0.002179 -0.000373 -0.000919 17 H 0.000019 0.000021 0.000749 -0.000373 0.000266 0.000301 18 H 0.000011 -0.000064 -0.005752 -0.000919 0.000301 0.000264 19 O -0.000613 -0.000401 0.004296 0.000663 -0.000091 -0.000733 20 O 0.002695 0.001333 0.008196 0.001934 -0.000419 -0.000511 21 O -0.000166 -0.000019 -0.000183 0.000204 0.000452 0.000117 22 O 0.000041 -0.000112 -0.002168 -0.000761 0.000288 -0.000040 23 H -0.000016 0.000026 0.000225 0.000044 -0.000041 0.000094 19 20 21 22 23 1 C -0.007508 0.006442 0.000115 0.000614 0.000047 2 H -0.000185 -0.000293 0.000274 0.000113 -0.000016 3 H 0.000024 -0.009007 0.000684 0.000207 0.000041 4 H 0.005902 0.002321 -0.000461 -0.000047 -0.000045 5 C -0.009179 -0.007871 -0.003694 0.006955 -0.001118 6 C -0.022823 0.065797 0.002539 -0.009438 0.001173 7 H 0.000627 0.000871 0.000510 -0.000073 0.000042 8 C 0.033377 -0.156180 -0.000823 0.002071 0.000074 9 H -0.002394 -0.040547 -0.001365 0.000687 0.000463 10 H 0.005416 -0.017042 0.002892 0.000595 0.000037 11 C 0.000189 0.001783 0.000327 -0.000543 0.000081 12 H -0.000375 0.001240 -0.000099 -0.000058 0.000000 13 H -0.000613 0.002695 -0.000166 0.000041 -0.000016 14 H -0.000401 0.001333 -0.000019 -0.000112 0.000026 15 C 0.004296 0.008196 -0.000183 -0.002168 0.000225 16 H 0.000663 0.001934 0.000204 -0.000761 0.000044 17 H -0.000091 -0.000419 0.000452 0.000288 -0.000041 18 H -0.000733 -0.000511 0.000117 -0.000040 0.000094 19 O 0.097361 -0.042929 0.001157 0.000569 -0.000062 20 O -0.042929 0.584004 -0.001960 -0.000714 -0.000946 21 O 0.001157 -0.001960 0.002374 -0.000457 0.000011 22 O 0.000569 -0.000714 -0.000457 0.006495 0.000157 23 H -0.000062 -0.000946 0.000011 0.000157 -0.000466 Mulliken charges and spin densities: 1 2 1 C -1.534651 0.001004 2 H 0.275882 -0.000132 3 H 0.417047 0.004057 4 H 0.130644 0.002653 5 C 2.558706 0.045525 6 C 0.258688 -0.047791 7 H 0.478590 0.026098 8 C -0.368109 0.584758 9 H 0.465113 -0.121895 10 H 0.448942 0.003359 11 C -1.069510 0.016325 12 H 0.179903 0.017604 13 H 0.187473 0.000734 14 H 0.372050 0.001986 15 C -1.553773 0.000921 16 H 0.291289 -0.000558 17 H 0.266486 -0.000452 18 H 0.220381 -0.001289 19 O -0.611943 0.062288 20 O -0.597817 0.398195 21 O -0.636467 0.002428 22 O -0.423391 0.004379 23 H 0.244467 -0.000197 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.711078 0.007581 5 C 2.558706 0.045525 6 C 0.737278 -0.021693 8 C 0.080833 0.588117 11 C -0.330085 0.036650 15 C -0.775617 -0.001378 19 O -0.611943 0.062288 20 O -0.132704 0.276300 21 O -0.636467 0.002428 22 O -0.178923 0.004182 APT charges: 1 1 C -0.035855 2 H 0.012056 3 H 0.017922 4 H 0.002324 5 C 0.392490 6 C 0.198054 7 H 0.004894 8 C 0.276123 9 H -0.153316 10 H 0.003623 11 C -0.014115 12 H -0.014681 13 H 0.004193 14 H 0.007687 15 C 0.012631 16 H 0.018013 17 H 0.009340 18 H 0.003497 19 O -0.463303 20 O 0.036000 21 O -0.310364 22 O -0.274546 23 H 0.267332 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.003553 5 C 0.392490 6 C 0.202948 8 C 0.279746 11 C -0.016916 15 C 0.043482 19 O -0.463303 20 O -0.117316 21 O -0.310364 22 O -0.007214 Electronic spatial extent (au): = 1403.2030 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7581 Y= -2.2275 Z= -2.3599 Tot= 3.3324 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.5476 YY= -67.6407 ZZ= -64.2908 XY= 1.0480 XZ= -0.3447 YZ= 4.0605 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.9454 YY= -5.1477 ZZ= -1.7977 XY= 1.0480 XZ= -0.3447 YZ= 4.0605 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.3999 YYY= -10.7781 ZZZ= -2.9193 XYY= -1.9719 XXY= 4.1793 XXZ= 3.8776 XZZ= -1.1423 YZZ= 6.9746 YYZ= 5.1027 XYZ= -2.7706 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -767.9978 YYYY= -677.6074 ZZZZ= -368.5025 XXXY= -1.1353 XXXZ= 2.4970 YYYX= 5.9176 YYYZ= -3.5516 ZZZX= -4.5112 ZZZY= 6.7111 XXYY= -230.5588 XXZZ= -190.3743 YYZZ= -169.9829 XXYZ= -1.6000 YYXZ= -5.9993 ZZXY= -2.3256 N-N= 6.334948406718D+02 E-N=-2.524687045279D+03 KE= 5.340470092756D+02 Exact polarizability: 109.383 3.378 92.780 -4.563 0.076 91.590 Approx polarizability: 109.640 2.486 99.188 -4.806 -1.745 111.283 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00065 -0.73348 -0.26173 -0.24466 2 H(1) -0.00007 -0.31287 -0.11164 -0.10436 3 H(1) -0.00005 -0.22558 -0.08049 -0.07525 4 H(1) 0.00036 1.61931 0.57781 0.54014 5 C(13) 0.00096 1.07443 0.38338 0.35839 6 C(13) -0.00224 -2.52021 -0.89927 -0.84065 7 H(1) 0.01296 57.93497 20.67264 19.32502 8 C(13) 0.07470 83.97412 29.96405 28.01075 9 H(1) -0.02062 -92.17938 -32.89190 -30.74773 10 H(1) -0.00281 -12.57127 -4.48574 -4.19332 11 C(13) -0.00756 -8.49799 -3.03229 -2.83462 12 H(1) 0.01641 73.33363 26.16726 24.46147 13 H(1) 0.00273 12.19724 4.35228 4.06856 14 H(1) 0.00269 12.00726 4.28449 4.00519 15 C(13) -0.00085 -0.96097 -0.34290 -0.32055 16 H(1) 0.00004 0.16718 0.05965 0.05577 17 H(1) -0.00020 -0.90758 -0.32385 -0.30274 18 H(1) 0.00020 0.89934 0.32091 0.29999 19 O(17) 0.01809 -10.96561 -3.91280 -3.65773 20 O(17) 0.03968 -24.05402 -8.58307 -8.02356 21 O(17) 0.00080 -0.48371 -0.17260 -0.16135 22 O(17) 0.00038 -0.22741 -0.08115 -0.07586 23 H(1) -0.00004 -0.18400 -0.06566 -0.06138 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.003928 0.004257 -0.000329 2 Atom -0.001945 0.000845 0.001100 3 Atom -0.005235 0.006333 -0.001099 4 Atom -0.000931 0.001947 -0.001017 5 Atom 0.007146 -0.011313 0.004166 6 Atom -0.010702 -0.005991 0.016693 7 Atom -0.002559 -0.004651 0.007210 8 Atom -0.274709 -0.118649 0.393359 9 Atom -0.011895 -0.053654 0.065549 10 Atom -0.033976 0.033214 0.000762 11 Atom 0.003804 -0.011067 0.007262 12 Atom 0.001240 -0.003623 0.002383 13 Atom 0.011267 -0.004689 -0.006577 14 Atom -0.003834 0.004745 -0.000910 15 Atom 0.002768 -0.003260 0.000492 16 Atom 0.003055 -0.002006 -0.001049 17 Atom 0.001565 -0.002095 0.000531 18 Atom 0.002930 -0.002216 -0.000714 19 Atom 0.000377 0.117115 -0.117492 20 Atom -0.056875 0.034971 0.021904 21 Atom 0.007593 0.007678 -0.015271 22 Atom -0.011745 -0.003826 0.015571 23 Atom 0.000856 0.004385 -0.005241 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.002298 0.001457 0.005345 2 Atom 0.001807 0.001146 0.003218 3 Atom 0.001600 -0.000976 0.005797 4 Atom 0.003089 0.001354 0.002713 5 Atom 0.027601 -0.022504 -0.023900 6 Atom 0.001144 0.003605 -0.023009 7 Atom -0.000757 0.004643 0.002090 8 Atom 0.122274 -0.220284 -0.404837 9 Atom 0.078288 -0.124853 -0.104846 10 Atom 0.024761 -0.000609 0.015489 11 Atom -0.005112 -0.019900 0.002207 12 Atom -0.001877 -0.007497 -0.000699 13 Atom -0.005751 -0.000773 -0.000720 14 Atom -0.005586 -0.004331 0.006659 15 Atom 0.000213 0.003596 -0.000390 16 Atom -0.001686 0.002168 -0.001225 17 Atom 0.000517 0.002651 0.000010 18 Atom 0.001181 0.002339 0.000425 19 Atom 0.299356 -0.146401 -0.141733 20 Atom 0.909229 -0.914897 -0.964055 21 Atom -0.023046 0.006306 -0.005375 22 Atom -0.007096 0.009525 -0.018546 23 Atom -0.005008 -0.001379 -0.000814 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0045 -0.608 -0.217 -0.203 0.9742 -0.2173 -0.0613 1 C(13) Bbb -0.0038 -0.517 -0.184 -0.172 -0.0666 -0.5360 0.8416 Bcc 0.0084 1.125 0.401 0.375 0.2158 0.8157 0.5367 Baa -0.0029 -1.564 -0.558 -0.522 0.7808 -0.5773 0.2389 2 H(1) Bbb -0.0019 -1.015 -0.362 -0.339 -0.5510 -0.4561 0.6989 Bcc 0.0048 2.579 0.920 0.860 0.2945 0.6773 0.6742 Baa -0.0065 -3.458 -1.234 -1.154 0.8052 -0.3249 0.4960 3 H(1) Bbb -0.0031 -1.644 -0.587 -0.548 -0.5895 -0.3485 0.7287 Bcc 0.0096 5.103 1.821 1.702 0.0639 0.8792 0.4722 Baa -0.0030 -1.622 -0.579 -0.541 0.6667 -0.6298 0.3985 4 H(1) Bbb -0.0023 -1.232 -0.440 -0.411 -0.5771 -0.0980 0.8108 Bcc 0.0053 2.854 1.018 0.952 0.4716 0.7705 0.4288 Baa -0.0331 -4.446 -1.587 -1.483 -0.4231 0.8571 0.2939 5 C(13) Bbb -0.0168 -2.256 -0.805 -0.753 0.6468 0.0585 0.7604 Bcc 0.0499 6.702 2.392 2.236 0.6345 0.5118 -0.5791 Baa -0.0211 -2.832 -1.011 -0.945 -0.2692 0.8110 0.5194 6 C(13) Bbb -0.0100 -1.348 -0.481 -0.450 0.9613 0.2592 0.0934 Bcc 0.0311 4.180 1.491 1.394 0.0588 -0.5244 0.8494 Baa -0.0061 -3.263 -1.164 -1.089 0.5762 0.7526 -0.3188 7 H(1) Bbb -0.0031 -1.680 -0.599 -0.560 0.7356 -0.6475 -0.1990 Bcc 0.0093 4.943 1.764 1.649 0.3562 0.1198 0.9267 Baa -0.3422 -45.917 -16.384 -15.316 -0.5454 0.7925 0.2728 8 C(13) Bbb -0.3405 -45.687 -16.302 -15.240 0.7986 0.3925 0.4563 Bcc 0.6826 91.605 32.687 30.556 -0.2545 -0.4668 0.8470 Baa -0.1162 -62.022 -22.131 -20.688 -0.3041 0.9006 0.3106 9 H(1) Bbb -0.1038 -55.408 -19.771 -18.482 0.7875 0.0542 0.6140 Bcc 0.2201 117.430 41.902 39.170 -0.5361 -0.4313 0.7257 Baa -0.0428 -22.852 -8.154 -7.622 0.9346 -0.3309 0.1306 10 H(1) Bbb -0.0032 -1.716 -0.612 -0.573 -0.2206 -0.2508 0.9426 Bcc 0.0460 24.568 8.766 8.195 0.2792 0.9097 0.3074 Baa -0.0157 -2.110 -0.753 -0.704 0.6816 0.4906 0.5429 11 C(13) Bbb -0.0105 -1.406 -0.502 -0.469 -0.2822 0.8608 -0.4236 Bcc 0.0262 3.516 1.255 1.173 -0.6752 0.1355 0.7251 Baa -0.0068 -3.628 -1.295 -1.210 0.6479 0.5078 0.5677 12 H(1) Bbb -0.0026 -1.375 -0.491 -0.459 -0.3355 0.8594 -0.3859 Bcc 0.0094 5.003 1.785 1.669 -0.6839 0.0596 0.7272 Baa -0.0075 -3.997 -1.426 -1.333 0.2316 0.6592 0.7154 13 H(1) Bbb -0.0056 -3.012 -1.075 -1.005 -0.2017 -0.6869 0.6982 Bcc 0.0131 7.009 2.501 2.338 0.9517 -0.3060 -0.0261 Baa -0.0071 -3.767 -1.344 -1.256 0.8835 0.1723 0.4357 14 H(1) Bbb -0.0052 -2.766 -0.987 -0.923 -0.2410 -0.6304 0.7379 Bcc 0.0122 6.533 2.331 2.179 -0.4018 0.7569 0.5154 Baa -0.0034 -0.458 -0.163 -0.153 -0.1885 0.9448 0.2680 15 C(13) Bbb -0.0020 -0.267 -0.095 -0.089 -0.5603 -0.3276 0.7607 Bcc 0.0054 0.725 0.259 0.242 0.8065 -0.0067 0.5912 Baa -0.0029 -1.522 -0.543 -0.508 0.0552 0.8555 0.5149 16 H(1) Bbb -0.0018 -0.941 -0.336 -0.314 -0.4910 -0.4257 0.7600 Bcc 0.0046 2.463 0.879 0.822 0.8694 -0.2947 0.3966 Baa -0.0023 -1.220 -0.435 -0.407 -0.3335 0.8901 0.3107 17 H(1) Bbb -0.0015 -0.795 -0.284 -0.265 -0.5403 -0.4506 0.7107 Bcc 0.0038 2.015 0.719 0.672 0.7726 0.0692 0.6312 Baa -0.0025 -1.325 -0.473 -0.442 -0.2563 0.9606 0.1080 18 H(1) Bbb -0.0018 -0.975 -0.348 -0.325 -0.3903 -0.2050 0.8976 Bcc 0.0043 2.300 0.821 0.767 0.8843 0.1879 0.4274 Baa -0.2537 18.360 6.551 6.124 0.7942 -0.5228 0.3096 19 O(17) Bbb -0.1840 13.311 4.750 4.440 -0.0428 0.4601 0.8868 Bcc 0.4377 -31.671 -11.301 -10.564 0.6061 0.7176 -0.3430 Baa -0.9390 67.946 24.245 22.664 0.3623 0.4627 0.8091 20 O(17) Bbb -0.9213 66.663 23.787 22.237 0.7464 -0.6639 0.0454 Bcc 1.8603 -134.610 -48.032 -44.901 0.5582 0.5875 -0.5859 Baa -0.0170 1.229 0.439 0.410 -0.3838 -0.1604 0.9094 21 O(17) Bbb -0.0151 1.095 0.391 0.365 0.6050 0.7003 0.3788 Bcc 0.0321 -2.324 -0.829 -0.775 0.6977 -0.6955 0.1717 Baa -0.0162 1.170 0.417 0.390 0.6855 0.6992 0.2029 22 O(17) Bbb -0.0140 1.011 0.361 0.337 0.6754 -0.5068 -0.5358 Bcc 0.0301 -2.181 -0.778 -0.727 0.2718 -0.5043 0.8196 Baa -0.0060 -3.206 -1.144 -1.069 0.3585 0.2433 0.9013 23 H(1) Bbb -0.0019 -1.026 -0.366 -0.342 0.7323 0.5255 -0.4332 Bcc 0.0079 4.232 1.510 1.412 -0.5790 0.8153 0.0102 --------------------------------------------------------------------------------- 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 ----1850.6197 -11.6178 -10.7089 -0.0004 0.0002 0.0009 Low frequencies --- 2.8823 87.8443 130.0812 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 21.0613196 31.8088009 8.6416625 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 -- -1850.6196 87.8321 130.0785 Red. masses -- 1.1051 3.7822 1.6247 Frc consts -- 2.2298 0.0172 0.0162 IR Inten -- 713.8388 1.9950 0.0825 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.11 0.01 -0.06 -0.01 0.01 -0.07 2 1 0.00 0.00 0.00 -0.40 0.02 -0.09 0.19 0.10 -0.06 3 1 0.00 -0.01 0.00 0.02 0.00 -0.31 -0.12 -0.07 0.09 4 1 0.00 0.00 0.00 -0.02 0.02 0.14 -0.12 0.02 -0.28 5 6 0.00 0.00 0.01 -0.02 0.02 0.04 0.01 0.01 -0.01 6 6 0.00 -0.01 0.00 0.03 -0.04 0.02 0.00 0.02 -0.01 7 1 0.02 0.00 0.00 0.08 -0.13 0.05 0.00 0.02 -0.02 8 6 0.02 0.02 -0.06 -0.01 0.00 0.09 0.01 0.05 -0.02 9 1 -0.58 -0.43 0.68 0.02 -0.13 0.04 0.02 0.14 0.01 10 1 -0.02 -0.03 0.12 -0.10 0.00 0.18 0.05 0.08 -0.16 11 6 0.00 0.00 0.01 0.09 0.13 0.09 -0.03 -0.09 0.11 12 1 0.00 0.01 0.00 0.07 0.20 0.12 -0.20 -0.44 -0.14 13 1 0.01 0.00 0.00 0.07 0.17 0.11 0.08 0.24 0.01 14 1 0.00 0.00 -0.01 0.18 0.11 0.03 -0.01 -0.21 0.57 15 6 0.00 0.00 0.00 -0.03 0.12 0.13 0.00 0.04 0.04 16 1 0.00 0.00 0.00 -0.02 0.08 0.30 0.04 0.06 0.01 17 1 0.00 0.00 0.00 -0.07 0.31 0.12 -0.05 -0.01 0.04 18 1 0.00 0.00 0.00 -0.03 0.07 0.03 -0.01 0.08 0.11 19 8 -0.02 0.00 -0.01 0.05 -0.06 0.06 0.04 -0.04 0.00 20 8 0.05 0.01 -0.01 0.05 -0.20 -0.02 0.07 0.02 -0.03 21 8 0.00 0.00 0.00 0.05 -0.03 -0.13 -0.01 0.01 -0.01 22 8 0.00 0.00 0.00 -0.08 0.06 -0.17 -0.07 -0.02 0.00 23 1 0.01 -0.02 0.00 -0.09 0.07 -0.17 -0.06 -0.05 -0.02 4 5 6 A A A Frequencies -- 157.3057 161.4715 191.6221 Red. masses -- 2.1533 1.9667 1.3485 Frc consts -- 0.0314 0.0302 0.0292 IR Inten -- 7.7264 7.0310 0.1129 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 -0.06 -0.01 0.07 -0.01 -0.01 0.00 2 1 0.00 -0.01 -0.02 -0.28 -0.13 0.06 -0.29 -0.10 -0.01 3 1 0.03 0.01 -0.04 0.03 0.03 -0.09 0.12 0.05 -0.21 4 1 0.04 -0.05 0.00 0.00 0.03 0.30 0.10 -0.01 0.27 5 6 -0.03 -0.03 0.00 -0.01 0.01 -0.01 0.00 -0.01 -0.02 6 6 -0.03 -0.02 0.02 0.03 -0.03 -0.01 -0.02 0.00 -0.03 7 1 -0.03 -0.01 0.02 0.03 -0.03 -0.01 -0.03 0.02 -0.04 8 6 -0.04 0.01 0.02 0.03 -0.03 -0.01 -0.01 0.04 -0.04 9 1 -0.04 -0.04 0.02 0.02 -0.05 -0.01 0.00 0.10 -0.02 10 1 -0.08 0.01 0.04 -0.01 -0.03 0.02 0.01 0.06 -0.12 11 6 0.01 0.09 0.00 0.07 0.06 -0.07 0.00 -0.04 0.09 12 1 -0.34 -0.13 -0.26 -0.26 -0.09 -0.29 0.14 -0.08 0.13 13 1 0.21 0.53 -0.19 0.26 0.42 -0.26 -0.09 -0.07 0.19 14 1 0.19 -0.07 0.42 0.22 -0.07 0.26 -0.02 -0.02 0.08 15 6 -0.03 -0.07 -0.02 0.02 0.06 -0.05 0.00 0.00 -0.01 16 1 -0.06 -0.09 0.01 0.02 0.05 -0.01 -0.16 -0.16 0.38 17 1 -0.01 -0.03 -0.02 0.07 0.13 -0.06 0.08 0.45 -0.04 18 1 -0.01 -0.10 -0.05 -0.01 0.05 -0.13 0.06 -0.25 -0.36 19 8 -0.05 -0.03 0.00 -0.01 0.07 -0.01 0.02 0.01 -0.02 20 8 -0.05 -0.04 0.00 -0.03 0.03 0.01 0.03 0.04 -0.04 21 8 -0.04 -0.01 0.03 0.06 -0.02 0.01 -0.06 -0.01 0.02 22 8 0.21 0.10 -0.03 -0.09 -0.13 0.06 0.05 -0.02 0.02 23 1 0.08 0.29 0.05 0.03 -0.29 0.01 0.07 -0.02 0.06 7 8 9 A A A Frequencies -- 204.6123 239.8968 263.1690 Red. masses -- 1.7023 1.7224 2.8080 Frc consts -- 0.0420 0.0584 0.1146 IR Inten -- 0.0640 0.2851 3.3211 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 0.01 0.04 0.02 0.05 0.15 0.12 -0.13 2 1 0.21 0.07 0.02 -0.41 -0.13 0.02 -0.03 0.20 -0.16 3 1 0.01 0.00 0.12 0.24 0.13 -0.30 0.30 0.26 -0.33 4 1 0.03 0.00 -0.12 0.22 0.03 0.48 0.36 -0.06 -0.01 5 6 0.03 0.01 0.03 0.02 0.02 0.00 -0.03 0.04 -0.01 6 6 0.02 0.02 0.05 0.00 0.05 0.01 -0.01 0.00 -0.03 7 1 0.03 0.00 0.06 0.01 0.08 0.01 -0.03 -0.02 -0.03 8 6 0.01 -0.03 0.04 0.00 0.00 0.01 -0.01 -0.10 -0.01 9 1 0.00 -0.06 0.05 0.01 -0.03 0.01 -0.04 -0.06 -0.01 10 1 0.07 -0.06 0.07 0.07 -0.02 0.01 -0.01 -0.11 0.03 11 6 -0.08 -0.06 -0.10 -0.06 -0.09 0.01 0.04 -0.05 0.01 12 1 -0.24 -0.10 -0.19 -0.11 -0.19 -0.06 0.00 -0.06 -0.02 13 1 0.05 -0.06 -0.25 -0.02 -0.06 -0.04 0.05 0.05 0.00 14 1 -0.14 -0.07 -0.03 -0.11 -0.10 0.12 0.14 -0.09 0.04 15 6 0.06 0.02 -0.03 0.02 -0.07 -0.04 -0.11 -0.08 0.15 16 1 -0.11 -0.14 0.32 0.04 0.00 -0.27 -0.18 -0.13 0.27 17 1 0.20 0.46 -0.06 0.01 -0.32 -0.03 -0.27 -0.02 0.15 18 1 0.09 -0.22 -0.42 0.02 0.03 0.14 0.03 -0.18 0.23 19 8 -0.01 -0.02 0.03 0.03 0.02 -0.01 -0.05 0.02 -0.01 20 8 -0.02 -0.02 0.05 0.01 -0.09 -0.05 -0.08 0.07 0.06 21 8 0.01 0.01 -0.01 0.01 0.06 0.01 0.10 0.04 -0.04 22 8 -0.07 0.07 -0.04 -0.06 0.09 0.00 -0.01 -0.06 0.00 23 1 -0.10 0.09 -0.05 -0.06 0.08 -0.01 -0.03 -0.11 -0.08 10 11 12 A A A Frequencies -- 309.2509 346.2658 356.9670 Red. masses -- 2.8025 4.3065 3.2708 Frc consts -- 0.1579 0.3042 0.2456 IR Inten -- 8.2554 2.5482 27.6958 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.05 0.15 0.13 0.08 0.07 -0.07 -0.03 0.10 2 1 0.47 0.04 0.19 0.06 0.00 0.08 0.02 -0.12 0.12 3 1 -0.12 0.07 0.49 0.20 0.23 0.02 -0.14 -0.03 0.22 4 1 -0.06 0.04 -0.14 0.25 0.02 0.21 -0.15 0.05 0.08 5 6 -0.03 0.05 -0.02 0.01 0.04 0.03 -0.06 0.00 0.03 6 6 -0.03 0.02 -0.06 -0.03 0.03 -0.04 -0.02 0.03 0.00 7 1 -0.04 0.04 -0.07 0.03 -0.12 0.00 -0.10 -0.01 -0.01 8 6 -0.03 -0.04 -0.03 -0.11 0.14 0.05 0.01 0.05 -0.07 9 1 0.01 -0.16 -0.05 -0.07 0.13 0.07 -0.02 0.15 -0.07 10 1 -0.07 -0.06 0.07 -0.09 0.15 -0.02 0.01 0.09 -0.17 11 6 0.04 0.00 0.05 -0.24 0.06 0.02 0.03 0.03 0.00 12 1 0.08 -0.02 0.06 -0.28 0.02 -0.02 0.10 0.03 0.03 13 1 -0.01 0.09 0.11 -0.18 -0.04 -0.06 -0.02 0.03 0.06 14 1 0.11 -0.03 0.08 -0.36 0.10 0.03 0.03 0.04 -0.01 15 6 -0.07 -0.05 0.02 0.05 0.11 -0.02 -0.07 -0.11 -0.03 16 1 -0.18 -0.12 0.15 0.14 0.16 -0.10 -0.23 -0.17 0.03 17 1 -0.08 0.08 0.01 0.09 0.05 -0.02 0.02 0.00 -0.04 18 1 0.03 -0.18 -0.05 -0.04 0.20 0.00 -0.01 -0.23 -0.16 19 8 0.05 0.16 -0.02 -0.02 -0.08 0.06 -0.07 -0.15 0.05 20 8 -0.02 -0.19 -0.11 0.01 -0.07 0.01 0.05 0.02 -0.07 21 8 0.00 0.04 -0.02 0.03 0.01 -0.13 0.23 0.15 -0.03 22 8 -0.01 -0.02 0.02 0.14 -0.24 -0.03 0.00 -0.01 0.05 23 1 0.24 -0.22 0.07 0.10 -0.28 -0.11 -0.55 0.27 -0.27 13 14 15 A A A Frequencies -- 373.9356 396.1004 439.0916 Red. masses -- 2.7278 2.6015 1.5412 Frc consts -- 0.2247 0.2405 0.1751 IR Inten -- 6.1588 2.8718 82.4426 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.09 -0.06 0.08 -0.12 0.10 0.00 0.04 -0.01 2 1 -0.14 -0.10 -0.06 0.15 -0.37 0.14 -0.01 0.10 -0.02 3 1 -0.18 -0.27 -0.05 0.06 0.01 0.22 -0.01 0.01 -0.03 4 1 -0.25 0.05 -0.08 0.08 -0.04 0.24 -0.01 0.03 -0.05 5 6 0.06 -0.02 -0.07 0.05 -0.06 -0.10 0.02 0.03 0.02 6 6 0.08 0.04 0.00 0.05 0.02 -0.04 0.03 -0.02 0.03 7 1 0.24 0.06 0.02 0.08 0.11 -0.05 0.06 -0.02 0.03 8 6 0.00 0.09 0.14 0.02 0.02 0.00 0.04 0.02 0.03 9 1 0.01 0.03 0.12 -0.06 0.02 0.00 0.00 0.02 0.05 10 1 0.01 0.07 0.17 0.03 0.02 0.01 0.05 0.02 0.02 11 6 -0.13 0.05 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 12 1 -0.25 0.06 -0.05 -0.02 -0.02 -0.03 -0.01 -0.02 -0.02 13 1 -0.02 -0.09 -0.15 0.02 -0.02 -0.04 0.03 -0.05 -0.04 14 1 -0.29 0.10 -0.02 -0.03 0.00 0.00 -0.05 0.01 -0.01 15 6 -0.01 -0.15 0.07 0.00 0.12 0.14 0.01 -0.01 0.02 16 1 -0.14 -0.23 0.21 0.24 0.15 0.34 -0.05 -0.02 0.01 17 1 -0.15 -0.07 0.07 -0.31 0.23 0.14 -0.01 -0.02 0.02 18 1 0.16 -0.29 0.12 -0.01 0.21 0.29 0.05 -0.03 0.05 19 8 0.06 0.09 -0.08 -0.04 -0.08 -0.14 0.01 0.09 -0.02 20 8 -0.02 0.02 0.01 -0.09 0.01 -0.05 -0.02 -0.02 -0.05 21 8 0.08 0.03 -0.02 -0.01 0.02 0.03 -0.06 -0.06 0.02 22 8 0.02 -0.02 0.01 -0.02 0.04 0.01 0.03 -0.09 0.00 23 1 0.20 -0.19 0.01 -0.17 0.16 -0.03 -0.78 0.51 -0.25 16 17 18 A A A Frequencies -- 473.5467 504.4883 549.0561 Red. masses -- 3.3709 4.7644 3.5060 Frc consts -- 0.4454 0.7144 0.6227 IR Inten -- 13.0785 4.8943 2.7583 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.09 0.03 -0.12 0.06 0.04 -0.02 0.11 0.06 2 1 0.00 0.14 0.02 -0.15 -0.06 0.05 0.10 -0.20 0.11 3 1 0.00 0.10 0.02 -0.21 -0.17 0.08 -0.05 0.32 0.24 4 1 0.01 0.05 0.00 -0.32 0.32 0.08 0.01 0.16 0.22 5 6 -0.04 0.05 0.04 0.13 0.11 -0.01 -0.06 0.08 -0.15 6 6 0.10 0.01 0.12 0.05 0.20 -0.13 0.04 0.03 0.02 7 1 0.13 -0.09 0.14 -0.01 0.16 -0.13 0.23 0.08 0.03 8 6 0.21 0.16 0.03 0.06 0.00 -0.07 0.02 -0.11 0.17 9 1 -0.02 0.20 0.03 -0.04 -0.19 -0.06 0.10 -0.07 0.04 10 1 0.29 0.21 -0.18 0.14 -0.10 0.14 0.02 -0.17 0.38 11 6 0.08 -0.03 -0.05 0.12 -0.05 -0.03 0.01 -0.03 0.01 12 1 0.07 -0.11 -0.09 0.18 -0.12 -0.04 -0.14 0.09 0.00 13 1 0.14 -0.22 -0.14 0.07 0.02 0.04 0.12 -0.05 -0.11 14 1 -0.16 0.04 -0.03 0.15 -0.08 0.05 0.04 -0.02 -0.06 15 6 -0.06 -0.03 0.02 0.12 -0.06 0.05 -0.20 0.02 -0.09 16 1 -0.15 -0.06 0.01 -0.06 -0.12 0.03 -0.30 -0.01 -0.10 17 1 -0.10 -0.09 0.03 0.09 -0.12 0.05 -0.26 -0.02 -0.09 18 1 0.04 -0.10 0.08 0.27 -0.17 0.10 -0.09 -0.05 -0.04 19 8 -0.15 -0.06 0.04 -0.03 -0.12 0.02 0.08 -0.12 -0.05 20 8 -0.06 -0.01 -0.14 -0.10 -0.07 0.19 0.15 0.09 0.03 21 8 -0.04 -0.10 0.00 -0.19 0.13 -0.09 -0.08 -0.03 0.00 22 8 0.00 0.00 -0.05 0.04 -0.08 -0.02 0.02 -0.02 -0.03 23 1 0.46 -0.28 0.17 -0.04 -0.04 -0.07 -0.04 0.05 -0.01 19 20 21 A A A Frequencies -- 639.0248 664.8878 788.3069 Red. masses -- 3.9325 3.4338 1.3959 Frc consts -- 0.9461 0.8944 0.5111 IR Inten -- 7.8389 3.8932 4.1233 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.13 0.04 -0.05 0.19 0.03 0.00 0.01 0.01 2 1 -0.10 0.15 0.03 -0.01 0.00 0.06 -0.01 0.08 0.00 3 1 -0.09 -0.07 0.01 -0.10 0.20 0.13 0.02 0.02 -0.03 4 1 -0.17 0.27 0.01 -0.11 0.32 0.13 0.04 -0.05 -0.02 5 6 0.09 0.08 0.05 0.07 0.09 -0.09 -0.01 -0.01 0.03 6 6 -0.02 -0.03 0.02 0.01 -0.14 -0.03 0.08 0.01 -0.07 7 1 -0.06 -0.06 0.03 -0.04 -0.05 -0.07 -0.01 0.03 -0.09 8 6 -0.12 -0.17 0.05 -0.05 0.04 -0.12 0.01 0.05 -0.07 9 1 -0.04 -0.06 -0.19 -0.02 0.15 0.15 0.06 -0.34 -0.35 10 1 -0.17 -0.25 0.33 -0.09 0.21 -0.58 -0.22 -0.11 0.60 11 6 -0.06 0.01 0.03 -0.06 0.04 0.00 -0.03 0.05 -0.01 12 1 -0.15 0.17 0.08 0.02 0.04 0.03 0.16 -0.29 -0.09 13 1 -0.05 0.14 0.03 -0.12 0.08 0.07 -0.12 -0.08 0.09 14 1 0.14 -0.03 -0.05 -0.04 0.04 0.00 -0.29 0.07 0.20 15 6 0.22 -0.04 0.10 0.03 -0.01 -0.01 -0.03 0.00 0.00 16 1 0.13 -0.08 0.10 -0.12 -0.07 0.02 -0.04 0.00 -0.02 17 1 0.20 -0.08 0.10 -0.09 -0.07 0.00 0.01 -0.01 0.00 18 1 0.32 -0.11 0.14 0.22 -0.13 0.11 -0.04 0.00 -0.03 19 8 -0.09 -0.07 -0.03 0.05 -0.06 -0.07 -0.01 -0.02 0.02 20 8 0.04 0.12 -0.23 -0.04 -0.07 0.13 0.00 0.02 0.01 21 8 0.00 -0.04 0.01 0.10 -0.16 0.10 0.03 -0.06 0.04 22 8 -0.01 0.01 -0.01 -0.03 0.07 0.01 -0.01 0.02 0.00 23 1 0.12 -0.06 0.06 0.00 0.10 0.10 -0.02 0.05 0.03 22 23 24 A A A Frequencies -- 847.2507 865.2060 907.1097 Red. masses -- 3.9992 2.4283 2.4197 Frc consts -- 1.6914 1.0710 1.1731 IR Inten -- 14.9157 2.1746 14.1948 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.09 0.03 0.06 -0.07 -0.07 0.01 -0.03 0.04 2 1 -0.01 0.12 0.03 0.02 -0.42 -0.03 -0.05 0.19 0.01 3 1 -0.03 0.15 0.05 -0.05 -0.21 0.07 0.05 -0.13 -0.09 4 1 0.00 0.04 0.03 -0.11 0.23 0.12 0.01 -0.11 -0.09 5 6 -0.05 -0.06 0.09 0.07 0.08 -0.10 0.01 0.00 0.10 6 6 -0.19 -0.02 0.22 -0.11 0.06 0.20 0.11 0.17 0.04 7 1 -0.24 -0.20 0.26 -0.12 0.00 0.21 0.09 0.24 0.03 8 6 0.02 0.07 0.00 -0.02 0.01 -0.06 -0.02 -0.04 -0.07 9 1 0.13 -0.22 -0.03 0.08 -0.17 -0.15 -0.04 0.02 0.01 10 1 -0.08 0.03 0.21 0.01 -0.06 0.11 0.33 -0.12 -0.14 11 6 0.07 0.00 -0.05 -0.01 0.02 -0.04 -0.10 0.00 -0.01 12 1 0.28 -0.30 -0.10 0.25 -0.16 -0.01 -0.01 0.21 0.14 13 1 -0.04 -0.11 0.07 -0.21 0.12 0.20 -0.24 0.38 0.19 14 1 -0.13 0.01 0.15 0.05 -0.04 0.12 0.36 -0.12 -0.07 15 6 0.02 -0.02 0.06 0.00 0.03 -0.06 -0.08 0.02 0.02 16 1 0.10 0.04 -0.08 -0.10 -0.04 0.09 -0.17 0.03 -0.14 17 1 0.35 -0.02 0.06 -0.34 0.01 -0.05 0.18 -0.05 0.02 18 1 -0.16 0.05 -0.14 0.23 -0.06 0.19 -0.17 0.01 -0.14 19 8 0.15 -0.05 -0.26 -0.04 0.04 0.08 0.04 -0.03 -0.07 20 8 -0.07 0.02 0.03 0.02 0.00 0.00 -0.03 0.01 0.00 21 8 0.01 0.05 -0.04 0.03 -0.03 0.04 0.03 -0.05 0.09 22 8 0.02 -0.04 -0.02 0.01 -0.05 -0.08 0.00 -0.05 -0.10 23 1 0.06 -0.10 -0.05 0.02 -0.02 -0.03 0.05 -0.01 -0.01 25 26 27 A A A Frequencies -- 947.3432 958.6046 974.3554 Red. masses -- 2.4768 1.3897 2.0941 Frc consts -- 1.3097 0.7524 1.1713 IR Inten -- 4.8614 0.5108 6.0813 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.09 0.00 -0.05 -0.06 -0.08 0.06 -0.02 0.00 2 1 0.09 0.05 0.02 0.24 -0.38 -0.01 -0.08 -0.06 -0.01 3 1 -0.04 0.49 0.10 -0.03 0.41 0.16 0.00 -0.29 -0.03 4 1 0.11 -0.13 0.03 0.20 -0.24 0.12 -0.11 0.18 0.01 5 6 -0.10 -0.13 -0.12 -0.06 0.05 -0.01 0.03 0.04 0.04 6 6 -0.03 0.09 0.00 0.00 0.01 -0.01 -0.10 0.03 -0.09 7 1 0.08 0.34 -0.04 -0.01 0.02 -0.02 -0.40 0.20 -0.17 8 6 0.00 0.02 0.01 0.00 0.00 0.00 0.00 0.02 0.04 9 1 -0.01 0.03 0.03 -0.02 0.01 0.01 -0.03 0.08 0.03 10 1 0.09 -0.01 0.02 -0.01 0.00 0.01 -0.18 0.08 0.02 11 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.09 -0.02 0.06 12 1 0.05 -0.02 0.00 -0.01 0.00 0.00 -0.25 0.04 -0.06 13 1 -0.01 0.02 0.02 0.02 -0.02 -0.01 0.36 -0.32 -0.29 14 1 0.05 -0.03 0.00 -0.01 0.01 0.00 -0.22 0.12 -0.09 15 6 0.11 -0.11 0.01 0.06 0.06 0.08 -0.03 0.01 0.02 16 1 0.57 -0.01 0.22 -0.34 -0.01 -0.20 -0.08 0.03 -0.09 17 1 -0.05 0.16 0.00 0.40 -0.22 0.09 0.12 -0.01 0.02 18 1 -0.13 0.14 0.03 0.22 -0.18 -0.06 -0.09 0.01 -0.08 19 8 -0.02 0.03 0.06 0.01 0.00 0.01 0.00 -0.01 -0.02 20 8 0.02 -0.01 0.01 -0.02 0.00 -0.01 0.00 0.00 0.00 21 8 0.03 0.00 0.10 0.00 -0.01 0.02 0.04 0.00 0.14 22 8 0.00 -0.05 -0.11 0.00 0.00 -0.01 -0.01 -0.05 -0.13 23 1 0.00 0.02 -0.03 0.01 0.00 0.01 0.06 0.02 0.02 28 29 30 A A A Frequencies -- 1025.3897 1055.8899 1066.7143 Red. masses -- 1.4727 1.8054 5.1835 Frc consts -- 0.9123 1.1859 3.4751 IR Inten -- 0.6997 6.9004 11.6749 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.04 -0.08 0.02 0.00 0.02 -0.03 0.02 0.00 2 1 -0.02 -0.41 -0.02 -0.04 0.07 0.00 0.04 0.00 0.01 3 1 -0.11 -0.12 0.15 0.02 -0.09 -0.04 -0.01 0.16 0.02 4 1 -0.17 0.43 0.18 -0.03 0.03 -0.03 0.04 -0.05 0.02 5 6 0.00 -0.01 -0.02 0.02 0.01 -0.02 0.02 -0.05 -0.01 6 6 0.01 0.03 -0.01 0.07 -0.07 -0.01 0.03 -0.04 0.02 7 1 0.08 -0.01 0.00 0.37 0.07 0.02 -0.35 -0.16 -0.02 8 6 0.01 0.00 0.00 -0.10 -0.05 0.06 0.07 -0.01 -0.08 9 1 -0.05 0.00 0.03 -0.08 0.26 0.32 -0.20 -0.10 0.09 10 1 0.06 -0.02 0.02 -0.35 0.11 -0.15 0.08 -0.10 0.15 11 6 -0.01 0.00 -0.01 0.05 0.03 -0.11 -0.04 0.01 0.08 12 1 0.02 0.01 0.01 0.39 -0.35 -0.13 -0.27 0.19 0.06 13 1 -0.03 0.04 0.02 -0.18 -0.07 0.16 0.13 0.00 -0.12 14 1 0.04 -0.02 0.00 -0.09 -0.02 0.21 -0.02 0.05 -0.13 15 6 -0.05 -0.07 0.07 -0.02 0.01 0.02 0.00 0.02 -0.10 16 1 0.23 0.08 -0.12 -0.07 0.02 -0.07 -0.03 -0.06 0.13 17 1 0.35 0.08 0.06 0.09 -0.02 0.02 -0.42 0.02 -0.10 18 1 -0.44 0.13 -0.26 -0.04 -0.02 -0.06 0.17 -0.01 0.16 19 8 0.03 0.01 0.05 0.03 -0.02 0.05 0.31 -0.09 0.20 20 8 -0.04 0.01 -0.03 -0.04 0.02 -0.04 -0.28 0.09 -0.13 21 8 0.01 -0.05 -0.04 -0.03 0.08 0.06 -0.02 0.06 0.02 22 8 0.00 0.02 0.04 0.00 -0.02 -0.06 0.00 -0.01 -0.03 23 1 -0.02 0.01 0.01 0.05 -0.02 0.00 0.03 -0.02 -0.01 31 32 33 A A A Frequencies -- 1078.2832 1137.8138 1144.3617 Red. masses -- 3.9517 2.1031 1.7974 Frc consts -- 2.7071 1.6042 1.3868 IR Inten -- 25.5359 2.2939 5.9297 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.06 0.00 -0.02 0.04 0.01 0.02 -0.02 2 1 0.04 -0.23 -0.01 -0.03 0.13 0.01 -0.01 -0.08 -0.01 3 1 -0.07 0.06 0.12 0.05 -0.08 -0.08 -0.03 0.01 0.05 4 1 -0.02 0.17 0.13 0.01 -0.08 -0.08 -0.04 0.11 0.04 5 6 -0.01 -0.01 0.03 -0.01 0.03 -0.04 0.01 -0.02 0.03 6 6 0.13 -0.21 0.04 -0.12 0.03 -0.07 -0.04 -0.12 -0.10 7 1 -0.04 -0.28 0.04 -0.31 0.18 -0.14 -0.23 -0.20 -0.11 8 6 0.17 -0.11 -0.08 0.15 -0.13 0.08 0.04 0.12 0.08 9 1 0.17 -0.36 -0.26 0.02 0.15 0.25 -0.01 0.28 0.10 10 1 0.14 -0.04 -0.28 0.48 -0.16 -0.11 0.27 -0.08 0.48 11 6 -0.12 0.11 0.08 -0.06 0.14 -0.02 -0.05 -0.07 -0.08 12 1 -0.19 0.12 0.06 0.20 -0.20 -0.07 0.19 0.08 0.10 13 1 -0.10 0.07 0.05 -0.23 0.01 0.18 -0.18 0.29 0.13 14 1 -0.28 0.16 0.08 -0.29 0.14 0.28 0.40 -0.21 -0.04 15 6 -0.02 -0.03 0.02 0.01 0.01 0.01 0.00 0.02 -0.01 16 1 0.12 0.02 0.00 -0.02 0.01 -0.03 -0.05 -0.01 0.01 17 1 0.08 0.04 0.01 0.06 -0.01 0.01 -0.04 -0.02 -0.01 18 1 -0.14 0.04 -0.05 0.02 -0.02 -0.02 0.05 -0.02 0.02 19 8 -0.07 0.03 -0.04 0.01 -0.01 0.01 -0.01 0.01 -0.01 20 8 0.05 -0.01 0.03 -0.01 0.00 -0.01 0.01 -0.01 0.01 21 8 -0.09 0.22 0.09 0.01 -0.04 -0.03 0.01 0.04 0.05 22 8 0.00 -0.05 -0.10 0.00 0.01 0.02 -0.01 0.00 -0.03 23 1 0.04 -0.03 -0.04 -0.01 0.01 0.01 0.03 0.01 0.03 34 35 36 A A A Frequencies -- 1158.6547 1215.1798 1234.9503 Red. masses -- 1.5370 1.7576 2.1692 Frc consts -- 1.2157 1.5292 1.9492 IR Inten -- 19.0807 7.0325 11.7949 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.06 0.03 0.03 0.04 -0.06 -0.08 0.05 2 1 0.08 -0.22 -0.01 -0.14 0.19 0.00 0.13 0.18 0.03 3 1 -0.07 0.16 0.13 0.03 -0.07 -0.03 0.12 0.10 -0.19 4 1 0.05 0.01 0.11 -0.11 0.14 -0.06 0.13 -0.39 -0.15 5 6 0.01 -0.01 0.11 0.00 -0.11 -0.12 0.11 0.21 -0.12 6 6 0.09 0.07 0.03 -0.02 -0.04 0.07 0.00 -0.04 0.04 7 1 -0.37 -0.17 0.01 0.24 0.18 0.06 -0.17 -0.26 0.07 8 6 -0.03 -0.07 -0.05 0.03 -0.01 -0.13 0.02 0.02 -0.05 9 1 -0.05 0.62 0.27 -0.02 0.54 0.09 0.00 0.22 0.04 10 1 -0.12 -0.12 0.20 0.02 -0.20 0.42 -0.15 -0.03 0.23 11 6 0.02 0.04 0.00 0.00 0.01 0.05 -0.01 -0.02 0.01 12 1 -0.01 -0.08 -0.07 -0.15 0.05 0.00 -0.05 0.06 0.03 13 1 0.00 -0.09 0.01 0.08 -0.01 -0.06 0.01 0.05 -0.01 14 1 -0.15 0.07 0.05 -0.07 0.06 -0.09 0.05 -0.02 -0.06 15 6 0.00 -0.02 -0.05 -0.01 0.06 0.05 -0.04 -0.10 0.05 16 1 0.09 -0.03 0.12 -0.21 0.03 -0.14 0.31 0.08 -0.12 17 1 -0.22 0.07 -0.05 0.19 -0.15 0.06 0.18 0.22 0.02 18 1 -0.04 0.07 0.08 0.10 -0.13 -0.10 -0.34 0.11 -0.13 19 8 -0.01 0.02 -0.04 -0.02 0.02 0.02 -0.01 -0.02 0.01 20 8 0.02 -0.02 0.01 0.00 -0.02 0.02 -0.01 -0.01 0.01 21 8 -0.01 -0.01 -0.01 -0.01 0.02 -0.02 -0.01 0.01 0.01 22 8 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 23 1 0.02 -0.02 0.00 -0.01 -0.04 -0.06 0.00 0.01 0.03 37 38 39 A A A Frequencies -- 1265.3286 1283.6178 1314.9970 Red. masses -- 2.2817 1.9226 1.3118 Frc consts -- 2.1524 1.8665 1.3365 IR Inten -- 13.1796 30.0281 8.4924 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.04 0.00 -0.06 -0.01 -0.05 0.01 -0.01 -0.01 2 1 0.13 0.13 0.01 0.20 -0.05 0.00 0.01 -0.05 -0.01 3 1 0.00 0.32 0.02 -0.04 0.23 0.07 -0.02 -0.04 0.03 4 1 0.03 -0.01 0.10 0.11 -0.09 0.16 0.02 0.00 0.04 5 6 0.24 -0.16 -0.04 0.17 0.02 0.13 -0.04 0.05 0.05 6 6 0.03 0.01 0.04 -0.14 -0.05 -0.04 0.00 -0.06 0.03 7 1 -0.60 0.19 -0.10 0.72 0.25 0.04 -0.06 0.75 -0.15 8 6 -0.01 0.00 0.06 0.00 -0.01 -0.04 0.10 -0.01 0.00 9 1 0.01 -0.22 -0.04 0.03 0.05 -0.04 0.09 0.07 0.05 10 1 -0.19 0.13 -0.16 0.27 -0.13 0.08 -0.49 0.15 0.06 11 6 -0.01 -0.01 -0.02 0.01 0.02 0.02 -0.04 -0.04 -0.01 12 1 0.05 0.00 0.01 -0.02 -0.03 -0.03 0.01 0.13 0.09 13 1 -0.05 0.01 0.03 0.05 -0.05 -0.04 -0.07 0.17 0.04 14 1 0.06 -0.05 0.03 -0.08 0.05 -0.01 0.05 -0.06 -0.01 15 6 -0.07 0.04 0.03 -0.04 -0.01 -0.04 0.01 -0.01 -0.02 16 1 -0.24 0.04 -0.20 -0.04 -0.02 0.00 0.06 -0.02 0.06 17 1 -0.01 -0.07 0.02 -0.14 0.09 -0.04 -0.01 0.04 -0.02 18 1 -0.14 -0.04 -0.22 -0.14 0.10 0.01 0.01 0.04 0.08 19 8 -0.05 0.03 0.03 -0.01 0.00 0.00 0.01 -0.01 -0.01 20 8 0.01 0.00 -0.02 -0.01 0.00 -0.01 -0.01 0.00 0.00 21 8 0.00 0.00 -0.03 0.01 0.00 0.01 -0.01 0.00 -0.04 22 8 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 23 1 -0.01 -0.07 -0.10 0.03 0.00 0.03 0.01 -0.03 -0.03 40 41 42 A A A Frequencies -- 1392.2454 1413.2949 1418.8517 Red. masses -- 1.5397 1.2832 1.3039 Frc consts -- 1.7584 1.5101 1.5466 IR Inten -- 14.2270 4.1851 11.6776 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 -0.09 -0.02 -0.02 0.07 0.02 2 1 0.04 -0.04 0.01 -0.08 0.35 -0.08 0.10 -0.32 0.08 3 1 0.02 -0.04 -0.05 0.04 0.32 0.16 0.00 -0.22 -0.17 4 1 0.00 -0.01 -0.01 -0.21 0.27 0.13 0.12 -0.19 -0.14 5 6 -0.02 0.04 0.00 -0.03 0.03 0.00 0.03 -0.03 0.01 6 6 0.08 -0.11 0.06 0.01 0.00 0.00 -0.02 0.03 -0.01 7 1 -0.28 0.51 -0.13 0.00 -0.01 0.00 0.05 -0.08 0.03 8 6 -0.13 0.05 0.00 0.02 -0.01 0.00 0.04 -0.02 0.00 9 1 -0.05 -0.06 -0.05 0.03 -0.01 0.02 0.04 0.03 0.03 10 1 0.59 -0.19 0.03 -0.05 0.01 -0.01 -0.16 0.04 -0.01 11 6 0.03 0.04 0.02 -0.07 0.04 0.04 -0.09 0.04 0.04 12 1 0.03 -0.23 -0.12 0.27 -0.30 0.00 0.34 -0.30 0.04 13 1 0.09 -0.19 -0.08 0.20 -0.12 -0.28 0.24 -0.10 -0.34 14 1 0.09 0.04 -0.10 0.31 -0.04 -0.17 0.35 -0.05 -0.17 15 6 -0.03 -0.01 -0.01 0.06 -0.02 0.02 -0.05 0.02 -0.02 16 1 0.14 0.03 0.03 -0.18 -0.06 -0.10 0.15 0.04 0.12 17 1 0.12 0.05 -0.01 -0.23 0.06 0.01 0.21 -0.07 -0.01 18 1 0.06 -0.04 0.08 -0.17 0.12 -0.11 0.14 -0.09 0.11 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 -0.04 -0.05 0.00 -0.01 -0.01 0.00 0.03 0.03 43 44 45 A A A Frequencies -- 1432.6673 1467.1179 1483.3491 Red. masses -- 1.2368 1.1028 1.0520 Frc consts -- 1.4957 1.3986 1.3638 IR Inten -- 20.2107 31.8130 5.9506 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 0.02 -0.01 0.00 0.00 -0.04 -0.01 0.01 2 1 0.02 -0.36 0.08 0.10 0.02 0.01 0.52 0.09 0.05 3 1 -0.01 -0.25 -0.16 0.01 -0.04 -0.06 0.15 -0.11 -0.38 4 1 0.13 -0.22 -0.20 0.01 0.02 0.06 -0.08 0.19 0.26 5 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 6 6 0.01 -0.02 0.01 0.01 0.00 0.01 0.00 0.00 0.00 7 1 0.00 0.07 -0.01 -0.03 0.06 -0.01 0.01 -0.02 0.00 8 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 9 1 0.01 0.01 0.00 0.00 0.00 0.01 -0.02 0.02 -0.01 10 1 0.06 -0.02 0.01 0.01 -0.01 0.01 -0.02 0.00 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 12 1 0.02 -0.03 -0.01 -0.02 -0.01 -0.02 -0.10 0.05 -0.03 13 1 0.02 0.00 -0.02 -0.01 -0.01 0.01 -0.06 -0.16 0.05 14 1 0.01 0.01 -0.03 0.01 0.00 -0.01 0.11 -0.05 0.09 15 6 0.11 -0.01 0.05 0.01 0.02 0.01 0.02 0.02 -0.02 16 1 -0.33 -0.08 -0.23 0.07 0.01 0.08 -0.04 -0.10 0.35 17 1 -0.48 0.04 0.04 -0.16 -0.25 0.03 0.05 -0.35 0.01 18 1 -0.30 0.17 -0.31 -0.06 -0.07 -0.27 -0.15 0.12 -0.10 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.02 0.02 -0.04 -0.01 -0.01 0.01 22 8 0.00 0.01 0.00 -0.03 -0.05 -0.01 0.01 0.01 0.00 23 1 -0.01 -0.09 -0.12 0.08 0.47 0.74 -0.03 -0.13 -0.21 46 47 48 A A A Frequencies -- 1486.9329 1494.6116 1497.4084 Red. masses -- 1.0457 1.0524 1.0575 Frc consts -- 1.3622 1.3851 1.3970 IR Inten -- 3.3173 7.5189 1.9103 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 0.01 0.00 0.01 0.00 0.00 0.01 2 1 0.12 0.20 -0.03 -0.09 -0.10 0.01 -0.06 -0.02 0.00 3 1 -0.12 -0.22 0.08 0.05 0.10 -0.03 0.02 0.07 0.01 4 1 0.17 -0.04 0.31 -0.07 0.00 -0.16 -0.03 -0.01 -0.08 5 6 -0.02 0.01 0.00 0.01 -0.01 -0.01 0.01 0.01 -0.02 6 6 0.01 0.00 0.00 0.01 -0.01 0.01 0.01 -0.01 0.01 7 1 0.00 0.00 0.00 -0.01 0.03 0.00 -0.04 0.01 0.00 8 6 -0.02 0.00 -0.01 -0.01 0.00 -0.02 -0.03 0.00 0.00 9 1 -0.04 0.02 -0.02 -0.06 0.02 -0.05 0.00 -0.01 0.01 10 1 0.06 -0.04 0.01 0.03 -0.02 0.02 0.09 -0.04 -0.01 11 6 -0.02 -0.01 -0.02 -0.02 0.02 -0.03 0.00 -0.04 0.00 12 1 0.30 0.27 0.26 0.06 0.34 0.17 0.34 0.04 0.18 13 1 0.21 0.01 -0.27 0.06 -0.39 -0.14 0.23 0.46 -0.21 14 1 -0.14 -0.05 0.34 0.14 -0.17 0.53 -0.41 0.12 -0.07 15 6 -0.01 0.01 0.02 0.01 -0.02 -0.02 0.01 0.01 -0.02 16 1 0.22 0.13 -0.17 -0.24 -0.11 0.03 -0.17 -0.15 0.32 17 1 -0.19 0.00 0.02 0.17 0.14 -0.02 0.16 -0.21 0.00 18 1 0.13 -0.24 -0.21 -0.09 0.22 0.25 -0.19 0.23 0.07 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 0.01 -0.01 0.00 0.00 0.00 22 8 0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 23 1 -0.01 -0.06 -0.10 0.02 0.10 0.16 0.00 0.01 0.01 49 50 51 A A A Frequencies -- 1504.5685 1524.4100 1589.7986 Red. masses -- 1.0625 1.0536 1.0591 Frc consts -- 1.4171 1.4426 1.5772 IR Inten -- 10.4322 14.0278 16.9194 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 0.00 0.02 -0.04 0.00 0.00 0.00 2 1 0.39 0.09 0.03 -0.13 0.25 -0.07 0.01 0.01 0.00 3 1 0.05 -0.19 -0.23 -0.31 -0.35 0.37 0.00 -0.01 -0.01 4 1 0.02 0.11 0.27 0.37 -0.24 0.31 0.00 0.01 0.01 5 6 -0.03 -0.04 -0.01 0.01 0.01 -0.04 0.00 0.00 0.00 6 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 7 1 -0.02 -0.03 0.00 -0.03 -0.03 0.00 -0.01 -0.03 -0.01 8 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 0.02 -0.04 9 1 -0.02 0.01 0.00 0.00 0.01 0.00 0.81 -0.19 0.53 10 1 -0.01 0.00 -0.01 -0.01 0.01 0.01 0.04 -0.03 0.06 11 6 0.00 -0.01 0.01 0.00 0.01 0.01 0.00 -0.01 0.01 12 1 0.05 -0.06 0.00 -0.09 -0.08 -0.08 -0.03 0.06 0.03 13 1 0.03 0.18 0.00 -0.06 -0.10 0.06 0.02 -0.04 -0.01 14 1 -0.11 0.06 -0.14 0.14 -0.02 -0.06 0.00 -0.01 0.04 15 6 0.01 -0.03 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 16 1 -0.23 -0.01 -0.32 -0.19 -0.12 0.18 -0.01 0.00 0.00 17 1 0.10 0.48 -0.03 0.15 -0.07 0.00 0.02 0.01 0.00 18 1 0.07 0.11 0.35 -0.16 0.22 0.10 0.00 0.00 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 21 8 0.00 0.00 -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 0.03 0.11 0.18 0.00 0.02 0.03 -0.01 0.01 0.01 52 53 54 A A A Frequencies -- 3031.3014 3046.3549 3066.3153 Red. masses -- 1.0472 1.0833 1.0382 Frc consts -- 5.6696 5.9234 5.7514 IR Inten -- 16.0469 9.2613 8.1851 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 2 1 0.00 0.00 0.00 0.01 -0.01 -0.08 -0.06 0.07 0.58 3 1 0.01 0.00 0.00 0.03 -0.01 0.02 -0.28 0.07 -0.15 4 1 0.00 0.00 0.00 -0.04 -0.03 0.02 0.37 0.32 -0.18 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.01 0.01 -0.02 -0.08 0.00 0.00 0.00 7 1 0.02 -0.02 -0.09 -0.15 0.20 0.95 -0.01 0.01 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 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 10 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 11 6 0.04 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.31 -0.37 0.72 -0.03 -0.03 0.07 -0.01 -0.01 0.01 13 1 -0.26 0.02 -0.24 -0.03 0.00 -0.03 0.00 0.00 0.00 14 1 0.10 0.31 0.06 0.01 0.03 0.01 0.00 -0.01 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.01 16 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.07 0.23 0.07 17 1 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.02 -0.33 18 1 0.00 0.00 0.00 -0.01 -0.02 0.01 -0.20 -0.22 0.12 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 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 -- 3070.2713 3107.4590 3136.6601 Red. masses -- 1.0372 1.0873 1.1026 Frc consts -- 5.7607 6.1858 6.3916 IR Inten -- 18.3601 13.2728 5.9402 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.00 0.00 0.00 0.05 0.03 -0.07 2 1 -0.04 0.04 0.35 0.00 0.00 -0.01 -0.06 0.08 0.62 3 1 -0.17 0.05 -0.09 -0.02 0.00 -0.01 0.02 0.00 -0.01 4 1 0.23 0.19 -0.11 -0.01 -0.01 0.01 -0.51 -0.44 0.22 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.02 0.08 0.00 0.00 0.00 0.00 0.00 0.02 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.01 0.04 0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.02 0.06 -0.06 0.00 0.00 0.00 12 1 0.00 -0.01 0.01 -0.17 -0.19 0.38 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.51 -0.02 0.44 -0.03 0.00 -0.03 14 1 0.00 -0.01 0.00 -0.17 -0.52 -0.14 -0.01 -0.04 -0.01 15 6 -0.04 0.00 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.02 16 1 0.12 -0.38 -0.11 0.00 0.00 0.00 0.00 -0.02 0.00 17 1 -0.01 0.03 0.53 0.00 0.00 0.00 0.00 -0.01 -0.20 18 1 0.32 0.35 -0.19 0.00 0.00 0.00 0.12 0.14 -0.07 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 -- 3140.8343 3146.0435 3160.7479 Red. masses -- 1.1004 1.1022 1.1024 Frc consts -- 6.3959 6.4274 6.4888 IR Inten -- 10.6432 16.3855 10.2062 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.01 0.01 -0.02 0.00 0.00 0.00 2 1 -0.01 0.01 0.06 -0.02 0.03 0.19 0.00 0.00 -0.02 3 1 0.05 -0.02 0.03 0.01 0.00 0.00 -0.01 0.00 0.00 4 1 -0.01 -0.01 0.00 -0.15 -0.13 0.06 0.02 0.02 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.01 8 6 0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.01 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.10 -0.33 -0.11 -0.01 -0.02 -0.01 -0.02 -0.07 -0.02 11 6 -0.05 -0.05 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.45 -0.04 0.40 0.01 0.00 0.01 -0.01 0.00 -0.01 14 1 0.20 0.65 0.15 0.00 0.01 0.00 -0.01 -0.02 0.00 15 6 0.00 0.00 0.00 0.04 0.02 -0.08 0.00 -0.09 -0.02 16 1 0.00 -0.01 0.00 -0.04 0.15 0.02 -0.27 0.78 0.22 17 1 0.00 0.00 -0.03 0.00 0.05 0.71 0.00 0.00 0.22 18 1 0.02 0.02 -0.01 -0.39 -0.43 0.21 0.29 0.30 -0.17 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3162.6939 3177.2491 3720.8765 Red. masses -- 1.0875 1.0983 1.0680 Frc consts -- 6.4093 6.5326 8.7120 IR Inten -- 5.1509 6.8661 45.6701 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.08 0.00 -0.05 0.00 0.00 0.00 2 1 -0.01 0.01 0.04 -0.04 0.03 0.25 0.00 0.00 0.00 3 1 0.07 -0.02 0.04 0.79 -0.22 0.41 0.00 0.00 0.00 4 1 0.01 0.01 -0.01 0.18 0.16 -0.10 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.02 -0.07 -0.03 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 0.25 0.84 0.29 -0.02 -0.06 -0.02 0.00 0.00 0.00 11 6 -0.02 -0.02 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 12 1 0.01 0.01 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 13 1 0.15 -0.02 0.13 -0.03 0.00 -0.03 0.00 0.00 0.00 14 1 0.08 0.26 0.06 -0.03 -0.09 -0.02 0.00 0.00 0.00 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.02 0.06 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.04 -0.03 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.61 -0.61 0.51 ------------------- - 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 -- 1279.659441354.303661739.30298 X 0.99988 0.01260 0.00877 Y -0.01319 0.99735 0.07150 Z -0.00784 -0.07161 0.99740 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06769 0.06395 0.04980 Rotational constants (GHZ): 1.41033 1.33260 1.03762 1 imaginary frequencies ignored. Zero-point vibrational energy 493041.0 (Joules/Mol) 117.83963 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 126.37 187.15 226.33 232.32 275.70 (Kelvin) 294.39 345.16 378.64 444.94 498.20 513.60 538.01 569.90 631.75 681.33 725.85 789.97 919.41 956.62 1134.20 1219.00 1244.84 1305.13 1363.01 1379.22 1401.88 1475.31 1519.19 1534.76 1551.41 1637.06 1646.48 1667.04 1748.37 1776.82 1820.52 1846.84 1891.99 2003.13 2033.41 2041.41 2061.29 2110.85 2134.21 2139.36 2150.41 2154.43 2164.74 2193.28 2287.36 4361.36 4383.02 4411.74 4417.43 4470.93 4512.95 4518.95 4526.45 4547.61 4550.41 4571.35 5353.50 Zero-point correction= 0.187789 (Hartree/Particle) Thermal correction to Energy= 0.199086 Thermal correction to Enthalpy= 0.200031 Thermal correction to Gibbs Free Energy= 0.151428 Sum of electronic and zero-point Energies= -536.950018 Sum of electronic and thermal Energies= -536.938721 Sum of electronic and thermal Enthalpies= -536.937777 Sum of electronic and thermal Free Energies= -536.986380 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 124.929 42.957 102.294 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.908 Rotational 0.889 2.981 29.490 Vibrational 123.151 36.996 30.518 Vibration 1 0.601 1.958 3.708 Vibration 2 0.612 1.923 2.945 Vibration 3 0.621 1.894 2.582 Vibration 4 0.622 1.890 2.532 Vibration 5 0.634 1.851 2.212 Vibration 6 0.640 1.833 2.091 Vibration 7 0.657 1.779 1.804 Vibration 8 0.670 1.740 1.641 Vibration 9 0.699 1.656 1.366 Vibration 10 0.724 1.583 1.183 Vibration 11 0.732 1.561 1.135 Vibration 12 0.745 1.526 1.064 Vibration 13 0.763 1.478 0.977 Vibration 14 0.799 1.385 0.829 Vibration 15 0.830 1.309 0.728 Vibration 16 0.860 1.240 0.647 Vibration 17 0.904 1.142 0.546 Q Log10(Q) Ln(Q) Total Bot 0.222978D-69 -69.651737 -160.379052 Total V=0 0.531143D+17 16.725211 38.511222 Vib (Bot) 0.250728D-83 -83.600797 -192.497949 Vib (Bot) 1 0.234176D+01 0.369543 0.850903 Vib (Bot) 2 0.156722D+01 0.195130 0.449302 Vib (Bot) 3 0.128623D+01 0.109320 0.251718 Vib (Bot) 4 0.125145D+01 0.097414 0.224304 Vib (Bot) 5 0.104384D+01 0.018632 0.042902 Vib (Bot) 6 0.972768D+00 -0.011991 -0.027610 Vib (Bot) 7 0.817394D+00 -0.087569 -0.201635 Vib (Bot) 8 0.736894D+00 -0.132595 -0.305312 Vib (Bot) 9 0.611720D+00 -0.213447 -0.491480 Vib (Bot) 10 0.534113D+00 -0.272367 -0.627148 Vib (Bot) 11 0.514501D+00 -0.288614 -0.664559 Vib (Bot) 12 0.485560D+00 -0.313757 -0.722451 Vib (Bot) 13 0.451258D+00 -0.345575 -0.795715 Vib (Bot) 14 0.393986D+00 -0.404519 -0.931439 Vib (Bot) 15 0.355128D+00 -0.449616 -1.035278 Vib (Bot) 16 0.324482D+00 -0.488810 -1.125526 Vib (Bot) 17 0.286081D+00 -0.543510 -1.251479 Vib (V=0) 0.597244D+03 2.776152 6.392325 Vib (V=0) 1 0.289454D+01 0.461580 1.062828 Vib (V=0) 2 0.214505D+01 0.331436 0.763161 Vib (V=0) 3 0.188000D+01 0.274157 0.631271 Vib (V=0) 4 0.184764D+01 0.266617 0.613909 Vib (V=0) 5 0.165741D+01 0.219429 0.505255 Vib (V=0) 6 0.159374D+01 0.202419 0.466086 Vib (V=0) 7 0.145819D+01 0.163815 0.377197 Vib (V=0) 8 0.139051D+01 0.143175 0.329672 Vib (V=0) 9 0.129006D+01 0.110611 0.254692 Vib (V=0) 10 0.123163D+01 0.090479 0.208335 Vib (V=0) 11 0.121743D+01 0.085445 0.196745 Vib (V=0) 12 0.119697D+01 0.078084 0.179794 Vib (V=0) 13 0.117352D+01 0.069492 0.160011 Vib (V=0) 14 0.113657D+01 0.055597 0.128018 Vib (V=0) 15 0.111328D+01 0.046605 0.107313 Vib (V=0) 16 0.109606D+01 0.039835 0.091723 Vib (V=0) 17 0.107606D+01 0.031836 0.073304 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.715468D+08 7.854590 18.085863 Rotational 0.621497D+06 5.793439 13.339887 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000211 0.000001565 -0.000004851 2 1 -0.000000193 0.000002031 0.000000599 3 1 -0.000002045 -0.000000851 -0.000004245 4 1 0.000000880 0.000001012 -0.000000963 5 6 -0.000005155 0.000000045 0.000010409 6 6 -0.000001735 0.000011788 -0.000008960 7 1 0.000001925 -0.000005601 0.000002419 8 6 -0.000005119 0.000000571 0.000006869 9 1 0.000004428 -0.000002702 -0.000000539 10 1 0.000001970 0.000000042 -0.000005614 11 6 0.000005163 0.000001494 -0.000001508 12 1 -0.000002571 -0.000001188 0.000000854 13 1 -0.000001662 0.000000672 -0.000001449 14 1 -0.000000766 0.000001779 0.000000464 15 6 0.000001250 0.000001020 -0.000003856 16 1 0.000001027 -0.000002141 -0.000000973 17 1 -0.000000294 -0.000001548 0.000002102 18 1 0.000000854 0.000002225 0.000001060 19 8 -0.000008402 -0.000001018 -0.000008746 20 8 0.000006990 -0.000003654 0.000012992 21 8 0.000005938 -0.000013463 -0.000020432 22 8 -0.000002692 0.000006436 0.000020458 23 1 -0.000000003 0.000001485 0.000003910 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020458 RMS 0.000005615 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024466 RMS 0.000004386 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 --- -0.16899 0.00126 0.00170 0.00241 0.00724 Eigenvalues --- 0.01125 0.01525 0.02665 0.02843 0.03736 Eigenvalues --- 0.04322 0.04376 0.04446 0.04514 0.04661 Eigenvalues --- 0.05213 0.05600 0.05812 0.06692 0.06896 Eigenvalues --- 0.08184 0.08671 0.09938 0.12012 0.12173 Eigenvalues --- 0.12438 0.12681 0.13786 0.14553 0.14596 Eigenvalues --- 0.15146 0.15252 0.16023 0.17545 0.19165 Eigenvalues --- 0.20506 0.21100 0.23574 0.24618 0.26681 Eigenvalues --- 0.28773 0.29577 0.30057 0.30740 0.32706 Eigenvalues --- 0.32906 0.33338 0.34039 0.34172 0.34395 Eigenvalues --- 0.34439 0.34641 0.34746 0.34948 0.35182 Eigenvalues --- 0.35632 0.35966 0.36054 0.46947 0.50069 Eigenvalues --- 0.59098 0.71360 1.54606 Eigenvectors required to have negative eigenvalues: R13 R20 A14 A11 D35 1 0.94739 -0.15826 -0.07781 -0.06134 -0.06087 D39 D42 D44 D17 A34 1 0.05877 -0.05680 0.05563 -0.05352 -0.05263 Angle between quadratic step and forces= 79.03 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026855 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 2.05989 0.00000 0.00000 -0.00001 -0.00001 2.05989 R2 2.05097 0.00000 0.00000 -0.00001 -0.00001 2.05096 R3 2.05816 0.00000 0.00000 0.00000 0.00000 2.05816 R4 2.87546 0.00000 0.00000 0.00000 0.00000 2.87546 R5 2.95763 0.00000 0.00000 0.00001 0.00001 2.95764 R6 2.87055 0.00000 0.00000 0.00000 0.00000 2.87055 R7 2.71758 0.00000 0.00000 -0.00003 -0.00003 2.71755 R8 2.06917 0.00000 0.00000 0.00000 0.00000 2.06917 R9 2.84847 0.00000 0.00000 0.00001 0.00001 2.84848 R10 2.68673 -0.00001 0.00000 -0.00004 -0.00004 2.68669 R11 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R12 2.84005 0.00000 0.00000 0.00000 0.00000 2.84006 R13 2.26071 0.00000 0.00000 -0.00002 -0.00002 2.26069 R14 2.06845 0.00000 0.00000 -0.00001 -0.00001 2.06845 R15 2.05777 0.00000 0.00000 -0.00001 -0.00001 2.05776 R16 2.05705 0.00000 0.00000 0.00000 0.00000 2.05705 R17 2.05423 0.00000 0.00000 -0.00001 -0.00001 2.05422 R18 2.05874 0.00000 0.00000 -0.00001 -0.00001 2.05874 R19 2.05724 0.00000 0.00000 0.00000 0.00000 2.05724 R20 2.62514 0.00002 0.00000 0.00004 0.00004 2.62519 R21 2.69213 0.00002 0.00000 0.00008 0.00008 2.69221 R22 1.83093 0.00000 0.00000 0.00000 0.00000 1.83094 A1 1.90385 0.00000 0.00000 -0.00001 -0.00001 1.90384 A2 1.89225 0.00000 0.00000 0.00000 0.00000 1.89225 A3 1.91884 0.00000 0.00000 -0.00002 -0.00002 1.91882 A4 1.88336 0.00000 0.00000 0.00000 0.00000 1.88336 A5 1.95606 0.00000 0.00000 0.00002 0.00002 1.95608 A6 1.90813 0.00000 0.00000 0.00001 0.00001 1.90814 A7 1.96370 0.00000 0.00000 -0.00005 -0.00005 1.96365 A8 1.93217 0.00000 0.00000 -0.00005 -0.00005 1.93212 A9 1.94643 0.00000 0.00000 0.00004 0.00004 1.94647 A10 1.94335 0.00000 0.00000 0.00000 0.00000 1.94335 A11 1.84544 0.00000 0.00000 0.00005 0.00005 1.84549 A12 1.82639 0.00000 0.00000 0.00001 0.00001 1.82639 A13 1.87031 -0.00001 0.00000 -0.00003 -0.00003 1.87027 A14 1.97035 0.00001 0.00000 0.00001 0.00001 1.97036 A15 1.93266 0.00000 0.00000 0.00004 0.00004 1.93270 A16 1.93140 0.00000 0.00000 -0.00003 -0.00003 1.93137 A17 1.79187 0.00000 0.00000 0.00004 0.00004 1.79191 A18 1.95717 -0.00001 0.00000 -0.00002 -0.00002 1.95714 A19 1.95385 0.00000 0.00000 -0.00003 -0.00003 1.95382 A20 2.07005 0.00000 0.00000 -0.00001 -0.00001 2.07004 A21 2.00002 0.00000 0.00000 -0.00003 -0.00003 1.99999 A22 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A23 1.93804 0.00000 0.00000 -0.00001 -0.00001 1.93803 A24 1.96792 0.00000 0.00000 -0.00001 -0.00001 1.96791 A25 1.87467 0.00000 0.00000 0.00002 0.00002 1.87470 A26 1.87437 0.00000 0.00000 -0.00001 -0.00001 1.87436 A27 1.88941 0.00000 0.00000 0.00001 0.00001 1.88941 A28 1.95159 0.00000 0.00000 0.00003 0.00003 1.95162 A29 1.91325 0.00000 0.00000 -0.00001 -0.00001 1.91324 A30 1.91374 0.00000 0.00000 -0.00003 -0.00003 1.91371 A31 1.88223 0.00000 0.00000 0.00002 0.00002 1.88224 A32 1.90584 0.00000 0.00000 0.00000 0.00000 1.90584 A33 1.89620 0.00000 0.00000 -0.00001 -0.00001 1.89619 A34 1.92261 0.00002 0.00000 0.00003 0.00003 1.92264 A35 1.76952 0.00001 0.00000 0.00001 0.00001 1.76953 A36 1.92965 0.00000 0.00000 -0.00002 -0.00002 1.92962 A37 1.80056 0.00001 0.00000 0.00002 0.00002 1.80058 D1 -1.02187 0.00000 0.00000 0.00007 0.00007 -1.02180 D2 1.16505 0.00000 0.00000 0.00000 0.00000 1.16505 D3 -3.09221 0.00000 0.00000 0.00001 0.00001 -3.09220 D4 1.09862 0.00000 0.00000 0.00005 0.00005 1.09867 D5 -2.99765 0.00000 0.00000 -0.00002 -0.00002 -2.99767 D6 -0.97172 0.00000 0.00000 -0.00001 -0.00001 -0.97173 D7 -3.09723 0.00000 0.00000 0.00007 0.00007 -3.09715 D8 -0.91031 0.00000 0.00000 0.00001 0.00001 -0.91031 D9 1.11562 0.00000 0.00000 0.00001 0.00001 1.11563 D10 0.92229 -0.00001 0.00000 -0.00024 -0.00024 0.92205 D11 -1.20857 -0.00001 0.00000 -0.00018 -0.00018 -1.20875 D12 2.86380 0.00000 0.00000 -0.00019 -0.00019 2.86361 D13 -1.25851 0.00000 0.00000 -0.00014 -0.00014 -1.25866 D14 2.89380 0.00000 0.00000 -0.00008 -0.00008 2.89372 D15 0.68299 0.00000 0.00000 -0.00009 -0.00009 0.68290 D16 3.05094 0.00000 0.00000 -0.00018 -0.00018 3.05076 D17 0.92007 0.00000 0.00000 -0.00012 -0.00012 0.91995 D18 -1.29074 0.00000 0.00000 -0.00013 -0.00013 -1.29087 D19 3.06167 0.00000 0.00000 0.00057 0.00057 3.06224 D20 -1.13504 0.00000 0.00000 0.00060 0.00060 -1.13444 D21 0.94518 0.00000 0.00000 0.00057 0.00057 0.94574 D22 -1.02317 0.00000 0.00000 0.00047 0.00047 -1.02269 D23 1.06331 0.00000 0.00000 0.00050 0.00050 1.06381 D24 -3.13966 0.00000 0.00000 0.00047 0.00047 -3.13919 D25 0.96250 0.00000 0.00000 0.00054 0.00054 0.96304 D26 3.04898 0.00000 0.00000 0.00057 0.00057 3.04955 D27 -1.15399 0.00000 0.00000 0.00053 0.00053 -1.15346 D28 0.95874 0.00000 0.00000 0.00007 0.00007 0.95881 D29 -1.18097 -0.00001 0.00000 0.00007 0.00007 -1.18090 D30 3.04837 0.00000 0.00000 0.00004 0.00004 3.04841 D31 -2.24626 0.00000 0.00000 -0.00007 -0.00007 -2.24633 D32 1.64661 0.00000 0.00000 0.00004 0.00004 1.64665 D33 1.94077 0.00000 0.00000 -0.00001 -0.00001 1.94076 D34 -0.44955 0.00000 0.00000 0.00010 0.00010 -0.44945 D35 -0.04854 0.00000 0.00000 -0.00003 -0.00003 -0.04858 D36 -2.43886 0.00000 0.00000 0.00008 0.00008 -2.43878 D37 1.36906 0.00000 0.00000 -0.00014 -0.00014 1.36892 D38 -2.92260 0.00000 0.00000 -0.00014 -0.00014 -2.92274 D39 -0.84904 0.00000 0.00000 -0.00016 -0.00016 -0.84920 D40 1.23495 0.00000 0.00000 -0.00059 -0.00059 1.23436 D41 -2.97788 0.00000 0.00000 -0.00057 -0.00057 -2.97845 D42 -0.85403 0.00000 0.00000 -0.00057 -0.00057 -0.85460 D43 -1.13647 0.00000 0.00000 -0.00047 -0.00047 -1.13694 D44 0.93388 0.00000 0.00000 -0.00045 -0.00045 0.93344 D45 3.05774 0.00000 0.00000 -0.00045 -0.00045 3.05728 D46 0.86762 -0.00001 0.00000 0.00001 0.00001 0.86763 D47 -1.09633 0.00000 0.00000 0.00014 0.00014 -1.09619 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001165 0.001800 YES RMS Displacement 0.000269 0.001200 YES Predicted change in Energy=-9.237907D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.09 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0853 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0891 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5216 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5651 -DE/DX = 0.0 ! ! R6 R(5,15) 1.519 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4381 -DE/DX = 0.0 ! ! R8 R(6,7) 1.095 -DE/DX = 0.0 ! ! R9 R(6,8) 1.5073 -DE/DX = 0.0 ! ! R10 R(6,21) 1.4218 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0852 -DE/DX = 0.0 ! ! R12 R(8,11) 1.5029 -DE/DX = 0.0 ! ! R13 R(9,20) 1.1963 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0946 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0889 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0885 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0871 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0894 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0886 -DE/DX = 0.0 ! ! R20 R(19,20) 1.3892 -DE/DX = 0.0 ! ! R21 R(21,22) 1.4246 -DE/DX = 0.0 ! ! R22 R(22,23) 0.9689 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.0826 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.4178 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.9416 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.9087 -DE/DX = 0.0 ! ! A5 A(3,1,5) 112.0739 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.3278 -DE/DX = 0.0 ! ! A7 A(1,5,6) 112.5118 -DE/DX = 0.0 ! ! A8 A(1,5,15) 110.7051 -DE/DX = 0.0 ! ! A9 A(1,5,19) 111.5222 -DE/DX = 0.0 ! ! A10 A(6,5,15) 111.3455 -DE/DX = 0.0 ! ! A11 A(6,5,19) 105.7359 -DE/DX = 0.0 ! ! A12 A(15,5,19) 104.6443 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.1607 -DE/DX = 0.0 ! ! A14 A(5,6,8) 112.8926 -DE/DX = 0.0 ! ! A15 A(5,6,21) 110.7331 -DE/DX = 0.0 ! ! A16 A(7,6,8) 110.661 -DE/DX = 0.0 ! ! A17 A(7,6,21) 102.6666 -DE/DX = 0.0 ! ! A18 A(8,6,21) 112.1373 -DE/DX = 0.0 ! ! A19 A(6,8,10) 111.9476 -DE/DX = 0.0 ! ! A20 A(6,8,11) 118.6054 -DE/DX = 0.0 ! ! A21 A(10,8,11) 114.5929 -DE/DX = 0.0 ! ! A22 A(8,11,12) 109.7793 -DE/DX = 0.0 ! ! A23 A(8,11,13) 111.0413 -DE/DX = 0.0 ! ! A24 A(8,11,14) 112.7535 -DE/DX = 0.0 ! ! A25 A(12,11,13) 107.4107 -DE/DX = 0.0 ! ! A26 A(12,11,14) 107.3933 -DE/DX = 0.0 ! ! A27 A(13,11,14) 108.255 -DE/DX = 0.0 ! ! A28 A(5,15,16) 111.8178 -DE/DX = 0.0 ! ! A29 A(5,15,17) 109.6211 -DE/DX = 0.0 ! ! A30 A(5,15,18) 109.6489 -DE/DX = 0.0 ! ! A31 A(16,15,17) 107.8436 -DE/DX = 0.0 ! ! A32 A(16,15,18) 109.1966 -DE/DX = 0.0 ! ! A33 A(17,15,18) 108.6441 -DE/DX = 0.0 ! ! A34 A(5,19,20) 110.1577 -DE/DX = 0.0 ! ! A35 A(9,20,19) 101.3863 -DE/DX = 0.0 ! ! A36 A(6,21,22) 110.5607 -DE/DX = 0.0 ! ! A37 A(21,22,23) 103.1643 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -58.5488 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 66.7522 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) -177.1703 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 62.9462 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) -171.7527 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) -55.6753 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) -177.458 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) -52.157 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) 63.9205 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) 52.8436 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) -69.2461 -DE/DX = 0.0 ! ! D12 D(1,5,6,21) 164.0836 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -72.1075 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 165.8028 -DE/DX = 0.0 ! ! D15 D(15,5,6,21) 39.1325 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 174.806 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 52.7164 -DE/DX = 0.0 ! ! D18 D(19,5,6,21) -73.9539 -DE/DX = 0.0 ! ! D19 D(1,5,15,16) 175.4208 -DE/DX = 0.0 ! ! D20 D(1,5,15,17) -65.0329 -DE/DX = 0.0 ! ! D21 D(1,5,15,18) 54.1545 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) -58.6231 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 60.9232 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -179.8893 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 55.1474 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 174.6937 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -66.1189 -DE/DX = 0.0 ! ! D28 D(1,5,19,20) 54.9315 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -67.6644 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 174.6585 -DE/DX = 0.0 ! ! D31 D(5,6,8,10) -128.701 -DE/DX = 0.0 ! ! D32 D(5,6,8,11) 94.3438 -DE/DX = 0.0 ! ! D33 D(7,6,8,10) 111.1979 -DE/DX = 0.0 ! ! D34 D(7,6,8,11) -25.7573 -DE/DX = 0.0 ! ! D35 D(21,6,8,10) -2.7814 -DE/DX = 0.0 ! ! D36 D(21,6,8,11) -139.7366 -DE/DX = 0.0 ! ! D37 D(5,6,21,22) 78.4414 -DE/DX = 0.0 ! ! D38 D(7,6,21,22) -167.4525 -DE/DX = 0.0 ! ! D39 D(8,6,21,22) -48.6462 -DE/DX = 0.0 ! ! D40 D(6,8,11,12) 70.7574 -DE/DX = 0.0 ! ! D41 D(6,8,11,13) -170.6202 -DE/DX = 0.0 ! ! D42 D(6,8,11,14) -48.9323 -DE/DX = 0.0 ! ! D43 D(10,8,11,12) -65.1148 -DE/DX = 0.0 ! ! D44 D(10,8,11,13) 53.5077 -DE/DX = 0.0 ! ! D45 D(10,8,11,14) 175.1955 -DE/DX = 0.0 ! ! D46 D(5,19,20,9) 49.7111 -DE/DX = 0.0 ! ! 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Job cpu time: 5 days 10 hours 25 minutes 50.1 seconds. File lengths (MBytes): RWF= 1884 Int= 0 D2E= 0 Chk= 59 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 25 12:24:12 2017.