Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9105085/Gau-57080.inp" -scrdir="/scratch/9105085/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 57085. 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 8-Mar-2018 ****************************************** %mem=36gb %nprocshared=12 Will use up to 12 processors via shared memory. %chk=c5t-oh-avtz-15-p008.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 2.41782 0.18165 -1.45676 6 2.2255 -0.68341 -0.81457 1 2.15118 -1.57161 -1.45307 1 3.07934 -0.81548 -0.14024 6 0.93408 -0.49169 -0.01391 6 -0.29164 -0.31499 -0.96986 1 -0.41784 -1.26832 -1.49866 1 0.00166 0.42268 -1.73257 6 -1.59818 0.08067 -0.36364 6 -2.69485 -0.84556 0.03474 1 -2.67473 -1.10334 1.11052 1 -2.64331 -1.78278 -0.53072 1 -3.6766 -0.38761 -0.152 6 0.71936 -1.62588 0.99314 1 0.63399 -2.57727 0.45637 1 -0.19405 -1.46869 1.57327 1 1.56612 -1.6971 1.68447 8 1.05954 0.65434 0.86798 8 1.0896 1.87406 0.04182 1 1.68768 2.41542 0.58653 8 -1.74893 1.35945 0.1254 1 -0.89858 1.83476 0.07591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0944 estimate D2E/DX2 ! ! R2 R(2,3) 1.0964 estimate D2E/DX2 ! ! R3 R(2,4) 1.096 estimate D2E/DX2 ! ! R4 R(2,5) 1.5315 estimate D2E/DX2 ! ! R5 R(5,6) 1.5644 estimate D2E/DX2 ! ! R6 R(5,14) 1.5319 estimate D2E/DX2 ! ! R7 R(5,18) 1.4515 estimate D2E/DX2 ! ! R8 R(6,7) 1.0975 estimate D2E/DX2 ! ! R9 R(6,8) 1.1009 estimate D2E/DX2 ! ! R10 R(6,9) 1.4937 estimate D2E/DX2 ! ! R11 R(9,10) 1.4897 estimate D2E/DX2 ! ! R12 R(9,21) 1.3774 estimate D2E/DX2 ! ! R13 R(10,11) 1.1064 estimate D2E/DX2 ! ! R14 R(10,12) 1.0958 estimate D2E/DX2 ! ! R15 R(10,13) 1.0993 estimate D2E/DX2 ! ! R16 R(14,15) 1.0957 estimate D2E/DX2 ! ! R17 R(14,16) 1.0934 estimate D2E/DX2 ! ! R18 R(14,17) 1.0954 estimate D2E/DX2 ! ! R19 R(18,19) 1.4735 estimate D2E/DX2 ! ! R20 R(19,20) 0.9734 estimate D2E/DX2 ! ! R21 R(21,22) 0.9754 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.0912 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.6251 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.8549 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.2695 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.4078 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.5089 estimate D2E/DX2 ! ! A7 A(2,5,6) 110.8148 estimate D2E/DX2 ! ! A8 A(2,5,14) 111.6656 estimate D2E/DX2 ! ! A9 A(2,5,18) 110.0952 estimate D2E/DX2 ! ! A10 A(6,5,14) 112.0559 estimate D2E/DX2 ! ! A11 A(6,5,18) 110.4753 estimate D2E/DX2 ! ! A12 A(14,5,18) 101.3773 estimate D2E/DX2 ! ! A13 A(5,6,7) 106.6433 estimate D2E/DX2 ! ! A14 A(5,6,8) 106.8759 estimate D2E/DX2 ! ! A15 A(5,6,9) 117.8559 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.1938 estimate D2E/DX2 ! ! A17 A(7,6,9) 108.9696 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.6783 estimate D2E/DX2 ! ! A19 A(6,9,10) 125.9986 estimate D2E/DX2 ! ! A20 A(6,9,21) 119.0622 estimate D2E/DX2 ! ! A21 A(10,9,21) 113.6857 estimate D2E/DX2 ! ! A22 A(9,10,11) 113.0471 estimate D2E/DX2 ! ! A23 A(9,10,12) 111.0478 estimate D2E/DX2 ! ! A24 A(9,10,13) 110.6715 estimate D2E/DX2 ! ! A25 A(11,10,12) 107.5543 estimate D2E/DX2 ! ! A26 A(11,10,13) 106.1684 estimate D2E/DX2 ! ! A27 A(12,10,13) 108.0986 estimate D2E/DX2 ! ! A28 A(5,14,15) 109.3746 estimate D2E/DX2 ! ! A29 A(5,14,16) 111.0661 estimate D2E/DX2 ! ! A30 A(5,14,17) 110.773 estimate D2E/DX2 ! ! A31 A(15,14,16) 108.6419 estimate D2E/DX2 ! ! A32 A(15,14,17) 108.2365 estimate D2E/DX2 ! ! A33 A(16,14,17) 108.6775 estimate D2E/DX2 ! ! A34 A(5,18,19) 108.3409 estimate D2E/DX2 ! ! A35 A(18,19,20) 99.1575 estimate D2E/DX2 ! ! A36 A(9,21,22) 109.8142 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 60.0069 estimate D2E/DX2 ! ! D2 D(1,2,5,14) -174.311 estimate D2E/DX2 ! ! D3 D(1,2,5,18) -62.5114 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -59.748 estimate D2E/DX2 ! ! D5 D(3,2,5,14) 65.9341 estimate D2E/DX2 ! ! D6 D(3,2,5,18) 177.7337 estimate D2E/DX2 ! ! D7 D(4,2,5,6) -179.5026 estimate D2E/DX2 ! ! D8 D(4,2,5,14) -53.8205 estimate D2E/DX2 ! ! D9 D(4,2,5,18) 57.9791 estimate D2E/DX2 ! ! D10 D(2,5,6,7) 65.9169 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -47.3409 estimate D2E/DX2 ! ! D12 D(2,5,6,9) -171.2817 estimate D2E/DX2 ! ! D13 D(14,5,6,7) -59.5463 estimate D2E/DX2 ! ! D14 D(14,5,6,8) -172.804 estimate D2E/DX2 ! ! D15 D(14,5,6,9) 63.2551 estimate D2E/DX2 ! ! D16 D(18,5,6,7) -171.7862 estimate D2E/DX2 ! ! D17 D(18,5,6,8) 74.9561 estimate D2E/DX2 ! ! D18 D(18,5,6,9) -48.9847 estimate D2E/DX2 ! ! D19 D(2,5,14,15) -61.2587 estimate D2E/DX2 ! ! D20 D(2,5,14,16) 178.8362 estimate D2E/DX2 ! ! D21 D(2,5,14,17) 57.9624 estimate D2E/DX2 ! ! D22 D(6,5,14,15) 63.7361 estimate D2E/DX2 ! ! D23 D(6,5,14,16) -56.1689 estimate D2E/DX2 ! ! D24 D(6,5,14,17) -177.0428 estimate D2E/DX2 ! ! D25 D(18,5,14,15) -178.4554 estimate D2E/DX2 ! ! D26 D(18,5,14,16) 61.6396 estimate D2E/DX2 ! ! D27 D(18,5,14,17) -59.2343 estimate D2E/DX2 ! ! D28 D(2,5,18,19) 69.3194 estimate D2E/DX2 ! ! D29 D(6,5,18,19) -53.3988 estimate D2E/DX2 ! ! D30 D(14,5,18,19) -172.346 estimate D2E/DX2 ! ! D31 D(5,6,9,10) -95.4959 estimate D2E/DX2 ! ! D32 D(5,6,9,21) 70.8662 estimate D2E/DX2 ! ! D33 D(7,6,9,10) 26.1194 estimate D2E/DX2 ! ! D34 D(7,6,9,21) -167.5185 estimate D2E/DX2 ! ! D35 D(8,6,9,10) 141.9761 estimate D2E/DX2 ! ! D36 D(8,6,9,21) -51.6618 estimate D2E/DX2 ! ! D37 D(6,9,10,11) 96.7032 estimate D2E/DX2 ! ! D38 D(6,9,10,12) -24.2891 estimate D2E/DX2 ! ! D39 D(6,9,10,13) -144.3526 estimate D2E/DX2 ! ! D40 D(21,9,10,11) -70.2906 estimate D2E/DX2 ! ! D41 D(21,9,10,12) 168.717 estimate D2E/DX2 ! ! D42 D(21,9,10,13) 48.6536 estimate D2E/DX2 ! ! D43 D(6,9,21,22) -5.378 estimate D2E/DX2 ! ! D44 D(10,9,21,22) 162.599 estimate D2E/DX2 ! ! D45 D(5,18,19,20) -146.5786 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 112 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.417821 0.181654 -1.456759 2 6 0 2.225495 -0.683406 -0.814571 3 1 0 2.151177 -1.571609 -1.453066 4 1 0 3.079339 -0.815478 -0.140244 5 6 0 0.934080 -0.491687 -0.013913 6 6 0 -0.291636 -0.314986 -0.969860 7 1 0 -0.417841 -1.268321 -1.498658 8 1 0 0.001661 0.422680 -1.732573 9 6 0 -1.598179 0.080666 -0.363642 10 6 0 -2.694847 -0.845561 0.034737 11 1 0 -2.674733 -1.103340 1.110517 12 1 0 -2.643305 -1.782775 -0.530716 13 1 0 -3.676599 -0.387611 -0.151998 14 6 0 0.719359 -1.625875 0.993144 15 1 0 0.633985 -2.577268 0.456367 16 1 0 -0.194052 -1.468686 1.573272 17 1 0 1.566120 -1.697097 1.684465 18 8 0 1.059545 0.654343 0.867983 19 8 0 1.089599 1.874055 0.041819 20 1 0 1.687684 2.415419 0.586529 21 8 0 -1.748933 1.359449 0.125398 22 1 0 -0.898583 1.834758 0.075906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.094406 0.000000 3 H 1.773427 1.096405 0.000000 4 H 1.779070 1.095997 1.776716 0.000000 5 C 2.176392 1.531523 2.172261 2.173232 0.000000 6 C 2.797299 2.548685 2.789252 3.507453 1.564429 7 H 3.185147 2.792369 2.587260 3.778971 2.152979 8 H 2.443767 2.647941 2.945460 3.679762 2.158533 9 C 4.163335 3.925255 4.239638 4.767825 2.619587 10 C 5.423938 4.995737 5.121001 5.776915 3.646465 11 H 5.846043 5.281528 5.484582 5.895474 3.829098 12 H 5.507407 4.999440 4.886960 5.816940 3.838187 13 H 6.258468 5.946529 6.087496 6.769483 4.613920 14 C 3.486253 2.534665 2.834959 2.740587 1.531878 15 H 3.801812 2.781169 2.638021 3.072394 2.158904 16 H 4.327423 3.488935 3.830067 3.752054 2.178615 17 H 3.757977 2.776243 3.194079 2.529159 2.176459 18 O 2.733637 2.445404 3.396144 2.693782 1.451505 19 O 2.621856 2.926477 3.903105 3.350492 2.371503 20 H 3.114134 3.443115 4.502351 3.592158 3.062632 21 O 4.610017 4.566495 5.127720 5.302177 3.262617 22 H 4.010031 4.110227 4.821009 4.784803 2.962949 6 7 8 9 10 6 C 0.000000 7 H 1.097453 0.000000 8 H 1.100866 1.757892 0.000000 9 C 1.493685 2.121609 2.133175 0.000000 10 C 2.658223 2.777550 3.464531 1.489726 0.000000 11 H 3.260157 3.453777 4.192253 2.175772 1.106416 12 H 2.806706 2.480779 3.647511 2.143039 1.095794 13 H 3.483123 3.634370 4.084652 2.141006 1.099284 14 C 2.567864 2.762272 3.484423 3.181844 3.631010 15 H 2.829985 2.577170 3.767092 3.566453 3.775937 16 H 2.794292 3.086581 3.813683 2.850211 3.001558 17 H 3.522347 3.775212 4.314758 4.167490 4.647855 18 O 2.478499 3.388259 2.817034 2.984879 4.127889 19 O 2.779065 3.810508 2.537433 3.256500 4.660300 20 H 3.714184 4.727704 3.491692 4.141351 5.490450 21 O 2.475285 3.363709 2.719223 1.377379 2.401050 22 H 2.466457 3.512757 2.464751 1.938937 3.226820 11 12 13 14 15 11 H 0.000000 12 H 1.776588 0.000000 13 H 1.763504 1.776966 0.000000 14 C 3.436085 3.695169 4.708407 0.000000 15 H 3.680760 3.513713 4.872970 1.095704 0.000000 16 H 2.549784 3.244111 4.034032 1.093424 1.778223 17 H 4.320509 4.757481 5.707316 1.095446 1.775331 18 O 4.134381 4.648333 4.955511 2.308849 3.285398 19 O 4.917031 5.256879 5.279142 3.645766 4.493741 20 H 5.629113 6.134373 6.097371 4.175529 5.104326 21 O 2.809430 3.332260 2.616307 3.969585 4.613630 22 H 3.585742 4.061846 3.564861 3.928746 4.686095 16 17 18 19 20 16 H 0.000000 17 H 1.778410 0.000000 18 O 2.564408 2.540183 0.000000 19 O 3.894487 3.959607 1.473481 0.000000 20 H 4.427286 4.258289 1.890810 0.973391 0.000000 21 O 3.537279 4.771031 2.989340 2.886013 3.624645 22 H 3.694755 4.597415 2.419717 1.988862 2.699385 21 22 21 O 0.000000 22 H 0.975430 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.417821 0.181654 1.456759 2 6 0 -2.225495 -0.683406 0.814571 3 1 0 -2.151177 -1.571609 1.453066 4 1 0 -3.079339 -0.815478 0.140244 5 6 0 -0.934080 -0.491687 0.013913 6 6 0 0.291636 -0.314986 0.969860 7 1 0 0.417841 -1.268321 1.498658 8 1 0 -0.001661 0.422680 1.732573 9 6 0 1.598179 0.080666 0.363642 10 6 0 2.694847 -0.845562 -0.034737 11 1 0 2.674733 -1.103341 -1.110517 12 1 0 2.643305 -1.782776 0.530716 13 1 0 3.676599 -0.387612 0.151998 14 6 0 -0.719359 -1.625875 -0.993144 15 1 0 -0.633986 -2.577268 -0.456367 16 1 0 0.194052 -1.468686 -1.573272 17 1 0 -1.566120 -1.697097 -1.684465 18 8 0 -1.059545 0.654343 -0.867983 19 8 0 -1.089599 1.874055 -0.041819 20 1 0 -1.687684 2.415419 -0.586529 21 8 0 1.748933 1.359449 -0.125398 22 1 0 0.898583 1.834758 -0.075906 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1525565 1.2710259 0.9939314 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 510.5930199847 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 510.5785847960 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.99D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.033296437 A.U. after 18 cycles NFock= 18 Conv=0.16D-08 -V/T= 2.0067 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.32743 -19.32138 -19.25674 -10.36071 -10.32138 Alpha occ. eigenvalues -- -10.29136 -10.28512 -10.28188 -10.27318 -1.22714 Alpha occ. eigenvalues -- -1.13190 -1.03576 -0.89461 -0.84903 -0.80003 Alpha occ. eigenvalues -- -0.79292 -0.68128 -0.66206 -0.62205 -0.59927 Alpha occ. eigenvalues -- -0.57082 -0.55403 -0.52980 -0.52399 -0.49960 Alpha occ. eigenvalues -- -0.48885 -0.48079 -0.47126 -0.46394 -0.45990 Alpha occ. eigenvalues -- -0.45166 -0.43627 -0.43085 -0.41258 -0.40464 Alpha occ. eigenvalues -- -0.35551 -0.21662 Alpha virt. eigenvalues -- 0.02600 0.03258 0.03755 0.03837 0.05035 Alpha virt. eigenvalues -- 0.05355 0.05672 0.05940 0.06160 0.07166 Alpha virt. eigenvalues -- 0.07424 0.07669 0.08184 0.08639 0.10261 Alpha virt. eigenvalues -- 0.11153 0.11499 0.11862 0.12098 0.12354 Alpha virt. eigenvalues -- 0.12592 0.13145 0.13277 0.13797 0.14386 Alpha virt. eigenvalues -- 0.14695 0.15173 0.15566 0.16064 0.16297 Alpha virt. eigenvalues -- 0.16929 0.17320 0.17514 0.17945 0.18919 Alpha virt. eigenvalues -- 0.19201 0.19302 0.20230 0.21007 0.21647 Alpha virt. eigenvalues -- 0.21866 0.22226 0.23074 0.23875 0.24205 Alpha virt. eigenvalues -- 0.24717 0.25120 0.25731 0.26024 0.26213 Alpha virt. eigenvalues -- 0.26714 0.27271 0.27880 0.28228 0.28836 Alpha virt. eigenvalues -- 0.29359 0.29944 0.30500 0.30763 0.31444 Alpha virt. eigenvalues -- 0.32213 0.32656 0.32794 0.33523 0.33883 Alpha virt. eigenvalues -- 0.34519 0.34834 0.34978 0.35853 0.36013 Alpha virt. eigenvalues -- 0.36530 0.36984 0.37064 0.37597 0.37922 Alpha virt. eigenvalues -- 0.38182 0.38660 0.39239 0.39814 0.39884 Alpha virt. eigenvalues -- 0.40155 0.40592 0.41590 0.42037 0.42354 Alpha virt. eigenvalues -- 0.42503 0.42818 0.43252 0.43310 0.44130 Alpha virt. eigenvalues -- 0.44497 0.45105 0.45507 0.46039 0.46709 Alpha virt. eigenvalues -- 0.46951 0.47277 0.47966 0.48206 0.48746 Alpha virt. eigenvalues -- 0.48918 0.49820 0.50060 0.50582 0.50779 Alpha virt. eigenvalues -- 0.51564 0.51993 0.52703 0.53480 0.53540 Alpha virt. eigenvalues -- 0.53917 0.54349 0.54974 0.55217 0.55993 Alpha virt. eigenvalues -- 0.56436 0.57651 0.57807 0.58518 0.59098 Alpha virt. eigenvalues -- 0.59465 0.59901 0.60119 0.60814 0.61291 Alpha virt. eigenvalues -- 0.62062 0.63011 0.63570 0.64197 0.65104 Alpha virt. eigenvalues -- 0.65599 0.65811 0.66373 0.67609 0.68999 Alpha virt. eigenvalues -- 0.69643 0.69771 0.70237 0.70752 0.71851 Alpha virt. eigenvalues -- 0.72555 0.72722 0.73561 0.73971 0.74613 Alpha virt. eigenvalues -- 0.75457 0.75728 0.76861 0.77184 0.78128 Alpha virt. eigenvalues -- 0.78764 0.79226 0.79803 0.80202 0.80728 Alpha virt. eigenvalues -- 0.81356 0.82244 0.82429 0.82586 0.83924 Alpha virt. eigenvalues -- 0.84339 0.85184 0.85248 0.86423 0.86473 Alpha virt. eigenvalues -- 0.87465 0.87967 0.88083 0.88981 0.89439 Alpha virt. eigenvalues -- 0.90327 0.90700 0.91134 0.91628 0.91740 Alpha virt. eigenvalues -- 0.93164 0.93645 0.94060 0.94756 0.94874 Alpha virt. eigenvalues -- 0.95731 0.96079 0.96957 0.97453 0.98040 Alpha virt. eigenvalues -- 0.98872 0.99683 0.99805 1.01119 1.01469 Alpha virt. eigenvalues -- 1.01746 1.02126 1.02795 1.03246 1.04166 Alpha virt. eigenvalues -- 1.04552 1.05474 1.05823 1.06421 1.06944 Alpha virt. eigenvalues -- 1.08287 1.09122 1.09158 1.09390 1.09595 Alpha virt. eigenvalues -- 1.11201 1.11810 1.13078 1.13312 1.13808 Alpha virt. eigenvalues -- 1.13866 1.15320 1.15711 1.16200 1.16920 Alpha virt. eigenvalues -- 1.17698 1.17840 1.19161 1.19438 1.19889 Alpha virt. eigenvalues -- 1.20735 1.21832 1.22321 1.22425 1.23494 Alpha virt. eigenvalues -- 1.24578 1.25258 1.25601 1.26167 1.26855 Alpha virt. eigenvalues -- 1.28042 1.28597 1.29176 1.29860 1.30899 Alpha virt. eigenvalues -- 1.31677 1.32082 1.32285 1.33606 1.34693 Alpha virt. eigenvalues -- 1.34777 1.35816 1.36510 1.37765 1.38419 Alpha virt. eigenvalues -- 1.39218 1.39914 1.40795 1.41943 1.42838 Alpha virt. eigenvalues -- 1.43320 1.43998 1.44652 1.45054 1.45396 Alpha virt. eigenvalues -- 1.46179 1.47274 1.47848 1.48094 1.48720 Alpha virt. eigenvalues -- 1.49710 1.50333 1.50892 1.51778 1.52142 Alpha virt. eigenvalues -- 1.53859 1.54652 1.55631 1.55887 1.56133 Alpha virt. eigenvalues -- 1.57004 1.57080 1.57753 1.58651 1.59151 Alpha virt. eigenvalues -- 1.59596 1.60406 1.60751 1.61345 1.61442 Alpha virt. eigenvalues -- 1.62171 1.62910 1.64246 1.64386 1.64786 Alpha virt. eigenvalues -- 1.65643 1.66210 1.67471 1.67757 1.68363 Alpha virt. eigenvalues -- 1.69781 1.70019 1.71418 1.72035 1.73083 Alpha virt. eigenvalues -- 1.73626 1.74153 1.74977 1.75244 1.76197 Alpha virt. eigenvalues -- 1.76941 1.77272 1.78382 1.78658 1.80525 Alpha virt. eigenvalues -- 1.80672 1.81785 1.82198 1.82491 1.82904 Alpha virt. eigenvalues -- 1.84847 1.85466 1.86381 1.86685 1.88246 Alpha virt. eigenvalues -- 1.88394 1.89910 1.90977 1.91115 1.92376 Alpha virt. eigenvalues -- 1.93011 1.94221 1.94547 1.95320 1.95972 Alpha virt. eigenvalues -- 1.98002 1.98880 1.99192 1.99760 2.00855 Alpha virt. eigenvalues -- 2.01279 2.02519 2.03468 2.03929 2.05669 Alpha virt. eigenvalues -- 2.07378 2.07888 2.08158 2.09079 2.10663 Alpha virt. eigenvalues -- 2.10996 2.11861 2.12422 2.13298 2.14327 Alpha virt. eigenvalues -- 2.14927 2.16377 2.17291 2.18227 2.19162 Alpha virt. eigenvalues -- 2.21107 2.21712 2.22452 2.23354 2.24941 Alpha virt. eigenvalues -- 2.26401 2.27398 2.28462 2.29645 2.30408 Alpha virt. eigenvalues -- 2.31925 2.32656 2.33559 2.34989 2.35764 Alpha virt. eigenvalues -- 2.38071 2.39116 2.39483 2.41719 2.43085 Alpha virt. eigenvalues -- 2.43764 2.45878 2.48006 2.49283 2.50740 Alpha virt. eigenvalues -- 2.52066 2.53346 2.53909 2.54324 2.57008 Alpha virt. eigenvalues -- 2.57755 2.60938 2.62068 2.63603 2.66093 Alpha virt. eigenvalues -- 2.66216 2.67354 2.69602 2.71220 2.74391 Alpha virt. eigenvalues -- 2.75760 2.76867 2.78293 2.80658 2.83602 Alpha virt. eigenvalues -- 2.85561 2.88681 2.89265 2.90797 2.93869 Alpha virt. eigenvalues -- 2.95096 2.97635 2.99048 2.99122 3.01296 Alpha virt. eigenvalues -- 3.02903 3.03462 3.06509 3.06897 3.08720 Alpha virt. eigenvalues -- 3.11339 3.13613 3.15905 3.18516 3.19492 Alpha virt. eigenvalues -- 3.22883 3.23305 3.24978 3.26266 3.28710 Alpha virt. eigenvalues -- 3.31259 3.31692 3.33427 3.34475 3.37024 Alpha virt. eigenvalues -- 3.37623 3.39160 3.39583 3.40836 3.41669 Alpha virt. eigenvalues -- 3.43106 3.45013 3.45531 3.45965 3.47309 Alpha virt. eigenvalues -- 3.48396 3.50129 3.51207 3.52783 3.53707 Alpha virt. eigenvalues -- 3.54308 3.54833 3.55598 3.57087 3.57994 Alpha virt. eigenvalues -- 3.58658 3.60303 3.62316 3.62854 3.64303 Alpha virt. eigenvalues -- 3.64502 3.66046 3.66836 3.67432 3.68544 Alpha virt. eigenvalues -- 3.69576 3.70634 3.71264 3.73290 3.73937 Alpha virt. eigenvalues -- 3.75375 3.76684 3.77256 3.77910 3.79540 Alpha virt. eigenvalues -- 3.80612 3.81782 3.82238 3.83145 3.84402 Alpha virt. eigenvalues -- 3.84905 3.86539 3.89478 3.90295 3.90810 Alpha virt. eigenvalues -- 3.91941 3.93032 3.93614 3.94712 3.95798 Alpha virt. eigenvalues -- 3.96336 3.96873 3.97362 4.00482 4.00870 Alpha virt. eigenvalues -- 4.02144 4.04771 4.05380 4.06437 4.07536 Alpha virt. eigenvalues -- 4.08173 4.09587 4.10148 4.12402 4.13642 Alpha virt. eigenvalues -- 4.14121 4.16014 4.16785 4.17837 4.19090 Alpha virt. eigenvalues -- 4.20016 4.20882 4.22002 4.23254 4.24816 Alpha virt. eigenvalues -- 4.26875 4.28219 4.28847 4.30477 4.30876 Alpha virt. eigenvalues -- 4.33013 4.34509 4.34778 4.35267 4.36748 Alpha virt. eigenvalues -- 4.39578 4.41153 4.41854 4.42283 4.43768 Alpha virt. eigenvalues -- 4.44844 4.47929 4.48311 4.49567 4.50892 Alpha virt. eigenvalues -- 4.52547 4.53487 4.54486 4.55926 4.56636 Alpha virt. eigenvalues -- 4.57082 4.59301 4.60650 4.61353 4.61614 Alpha virt. eigenvalues -- 4.62921 4.64285 4.66207 4.66983 4.69438 Alpha virt. eigenvalues -- 4.70511 4.72456 4.74226 4.74979 4.76446 Alpha virt. eigenvalues -- 4.77173 4.78302 4.80960 4.81990 4.82974 Alpha virt. eigenvalues -- 4.84463 4.85900 4.87205 4.88257 4.90235 Alpha virt. eigenvalues -- 4.91093 4.91617 4.94858 4.96794 4.99112 Alpha virt. eigenvalues -- 5.00514 5.02781 5.03829 5.05257 5.06469 Alpha virt. eigenvalues -- 5.08166 5.09767 5.10871 5.11321 5.13391 Alpha virt. eigenvalues -- 5.15224 5.15480 5.16764 5.18108 5.19725 Alpha virt. eigenvalues -- 5.20693 5.21821 5.23320 5.23909 5.25930 Alpha virt. eigenvalues -- 5.26254 5.28180 5.30752 5.31284 5.32127 Alpha virt. eigenvalues -- 5.33306 5.35558 5.39144 5.39774 5.41207 Alpha virt. eigenvalues -- 5.41795 5.44065 5.46159 5.47620 5.49555 Alpha virt. eigenvalues -- 5.51447 5.52170 5.53002 5.57532 5.59301 Alpha virt. eigenvalues -- 5.61045 5.61996 5.64591 5.67540 5.72658 Alpha virt. eigenvalues -- 5.79462 5.82073 5.83825 5.85915 5.87614 Alpha virt. eigenvalues -- 5.88959 5.92715 5.94997 5.95603 5.97263 Alpha virt. eigenvalues -- 5.97784 6.00891 6.05397 6.07152 6.08494 Alpha virt. eigenvalues -- 6.12135 6.23222 6.30650 6.35954 6.39435 Alpha virt. eigenvalues -- 6.39603 6.49116 6.52490 6.54877 6.58433 Alpha virt. eigenvalues -- 6.58720 6.61532 6.64116 6.66007 6.67448 Alpha virt. eigenvalues -- 6.70596 6.74085 6.74986 6.76396 6.78808 Alpha virt. eigenvalues -- 6.81655 6.86080 6.88546 6.95825 6.97880 Alpha virt. eigenvalues -- 7.01080 7.02398 7.04471 7.06023 7.09883 Alpha virt. eigenvalues -- 7.12188 7.15289 7.18949 7.24476 7.30756 Alpha virt. eigenvalues -- 7.33650 7.36563 7.37065 7.53767 7.58223 Alpha virt. eigenvalues -- 7.71349 7.79844 7.95288 7.99273 8.16681 Alpha virt. eigenvalues -- 8.22447 8.39331 15.22969 15.52340 15.80736 Alpha virt. eigenvalues -- 16.08161 17.25288 17.46178 17.93168 18.67453 Alpha virt. eigenvalues -- 20.01526 Beta occ. eigenvalues -- -19.32737 -19.32143 -19.25323 -10.35941 -10.31045 Beta occ. eigenvalues -- -10.29228 -10.28514 -10.28184 -10.27397 -1.22700 Beta occ. eigenvalues -- -1.12084 -1.03527 -0.89064 -0.83778 -0.79931 Beta occ. eigenvalues -- -0.79116 -0.67032 -0.65849 -0.62069 -0.59409 Beta occ. eigenvalues -- -0.56468 -0.54922 -0.52598 -0.51944 -0.48848 Beta occ. eigenvalues -- -0.48350 -0.47731 -0.47022 -0.46261 -0.45782 Beta occ. eigenvalues -- -0.44876 -0.43190 -0.41874 -0.40521 -0.39315 Beta occ. eigenvalues -- -0.35435 Beta virt. eigenvalues -- 0.02710 0.03416 0.03980 0.04190 0.05309 Beta virt. eigenvalues -- 0.05681 0.05935 0.06057 0.06165 0.06584 Beta virt. eigenvalues -- 0.07385 0.07892 0.08169 0.08454 0.09141 Beta virt. eigenvalues -- 0.10506 0.11437 0.11707 0.12141 0.12354 Beta virt. eigenvalues -- 0.12680 0.12849 0.13345 0.13440 0.13955 Beta virt. eigenvalues -- 0.14799 0.14936 0.15414 0.15758 0.16346 Beta virt. eigenvalues -- 0.16520 0.17151 0.17539 0.17768 0.18159 Beta virt. eigenvalues -- 0.19159 0.19399 0.19466 0.20524 0.21244 Beta virt. eigenvalues -- 0.21972 0.22233 0.22393 0.23290 0.24185 Beta virt. eigenvalues -- 0.24507 0.24920 0.25279 0.25985 0.26219 Beta virt. eigenvalues -- 0.26703 0.27045 0.27430 0.28180 0.28478 Beta virt. eigenvalues -- 0.29040 0.29592 0.30269 0.30736 0.31068 Beta virt. eigenvalues -- 0.31717 0.32473 0.32825 0.33228 0.33700 Beta virt. eigenvalues -- 0.34064 0.34649 0.34993 0.35174 0.36071 Beta virt. eigenvalues -- 0.36327 0.36629 0.37128 0.37167 0.37846 Beta virt. eigenvalues -- 0.38063 0.38679 0.38835 0.39375 0.39944 Beta virt. eigenvalues -- 0.40195 0.40485 0.40845 0.41717 0.42122 Beta virt. eigenvalues -- 0.42510 0.42863 0.42981 0.43453 0.43539 Beta virt. eigenvalues -- 0.44318 0.44666 0.45430 0.45709 0.46226 Beta virt. eigenvalues -- 0.46839 0.47176 0.47422 0.48114 0.48437 Beta virt. eigenvalues -- 0.48867 0.48994 0.49895 0.50167 0.50739 Beta virt. eigenvalues -- 0.50902 0.51744 0.52130 0.52821 0.53581 Beta virt. eigenvalues -- 0.53673 0.54308 0.54782 0.55095 0.55313 Beta virt. eigenvalues -- 0.56151 0.56625 0.57665 0.57915 0.58606 Beta virt. eigenvalues -- 0.59178 0.59568 0.60024 0.60275 0.60987 Beta virt. eigenvalues -- 0.61419 0.62187 0.63173 0.63679 0.64365 Beta virt. eigenvalues -- 0.65191 0.65695 0.65930 0.66439 0.67677 Beta virt. eigenvalues -- 0.69128 0.69786 0.69832 0.70282 0.70889 Beta virt. eigenvalues -- 0.71919 0.72803 0.72951 0.73592 0.74067 Beta virt. eigenvalues -- 0.74711 0.75518 0.75780 0.76915 0.77253 Beta virt. eigenvalues -- 0.78327 0.78816 0.79274 0.79899 0.80309 Beta virt. eigenvalues -- 0.80822 0.81496 0.82462 0.82502 0.82681 Beta virt. eigenvalues -- 0.84047 0.84506 0.85289 0.85422 0.86451 Beta virt. eigenvalues -- 0.86565 0.87534 0.88052 0.88197 0.89009 Beta virt. eigenvalues -- 0.89489 0.90492 0.90730 0.91241 0.91772 Beta virt. eigenvalues -- 0.91787 0.93247 0.93692 0.94125 0.94780 Beta virt. eigenvalues -- 0.94897 0.95872 0.96222 0.97019 0.97610 Beta virt. eigenvalues -- 0.98138 0.99021 0.99728 0.99991 1.01193 Beta virt. eigenvalues -- 1.01589 1.01812 1.02179 1.02821 1.03393 Beta virt. eigenvalues -- 1.04238 1.04691 1.05524 1.05970 1.06532 Beta virt. eigenvalues -- 1.07135 1.08352 1.09182 1.09293 1.09454 Beta virt. eigenvalues -- 1.09622 1.11308 1.12007 1.13147 1.13457 Beta virt. eigenvalues -- 1.13888 1.13950 1.15440 1.15810 1.16259 Beta virt. eigenvalues -- 1.16913 1.17798 1.17913 1.19236 1.19496 Beta virt. eigenvalues -- 1.20082 1.20848 1.21902 1.22464 1.22533 Beta virt. eigenvalues -- 1.23526 1.24746 1.25377 1.25690 1.26216 Beta virt. eigenvalues -- 1.26959 1.28051 1.28664 1.29322 1.29990 Beta virt. eigenvalues -- 1.31000 1.31756 1.32122 1.32354 1.33782 Beta virt. eigenvalues -- 1.34789 1.34872 1.35854 1.36614 1.37815 Beta virt. eigenvalues -- 1.38542 1.39312 1.40002 1.40825 1.42012 Beta virt. eigenvalues -- 1.42909 1.43403 1.44074 1.44719 1.45091 Beta virt. eigenvalues -- 1.45467 1.46276 1.47368 1.48051 1.48200 Beta virt. eigenvalues -- 1.48819 1.49864 1.50555 1.51048 1.51991 Beta virt. eigenvalues -- 1.52187 1.53999 1.54950 1.55723 1.55900 Beta virt. eigenvalues -- 1.56286 1.57078 1.57291 1.57935 1.58761 Beta virt. eigenvalues -- 1.59338 1.59757 1.60590 1.60898 1.61471 Beta virt. eigenvalues -- 1.61776 1.62238 1.63141 1.64313 1.64477 Beta virt. eigenvalues -- 1.64899 1.65854 1.66329 1.67621 1.67915 Beta virt. eigenvalues -- 1.68484 1.69909 1.70130 1.71537 1.72226 Beta virt. eigenvalues -- 1.73159 1.73901 1.74234 1.75073 1.75354 Beta virt. eigenvalues -- 1.76429 1.77015 1.77322 1.78664 1.78848 Beta virt. eigenvalues -- 1.80732 1.80888 1.81910 1.82270 1.82621 Beta virt. eigenvalues -- 1.82999 1.85013 1.85562 1.86568 1.86784 Beta virt. eigenvalues -- 1.88378 1.88467 1.90078 1.91069 1.91187 Beta virt. eigenvalues -- 1.92501 1.93371 1.94300 1.94689 1.95372 Beta virt. eigenvalues -- 1.96148 1.98100 1.98970 1.99379 1.99876 Beta virt. eigenvalues -- 2.01117 2.01328 2.02611 2.03618 2.04166 Beta virt. eigenvalues -- 2.05728 2.07525 2.07936 2.08245 2.09210 Beta virt. eigenvalues -- 2.10790 2.11070 2.12082 2.12697 2.13354 Beta virt. eigenvalues -- 2.14393 2.15045 2.16521 2.17341 2.18476 Beta virt. eigenvalues -- 2.19225 2.21266 2.21830 2.22585 2.23566 Beta virt. eigenvalues -- 2.25062 2.26515 2.27492 2.28753 2.29727 Beta virt. eigenvalues -- 2.30569 2.32053 2.32806 2.33642 2.35199 Beta virt. eigenvalues -- 2.35907 2.38236 2.39356 2.39735 2.41852 Beta virt. eigenvalues -- 2.43402 2.43884 2.46046 2.48323 2.49647 Beta virt. eigenvalues -- 2.50899 2.52267 2.53732 2.54102 2.54523 Beta virt. eigenvalues -- 2.57352 2.57968 2.61219 2.62176 2.63802 Beta virt. eigenvalues -- 2.66236 2.66352 2.67750 2.69984 2.71494 Beta virt. eigenvalues -- 2.74686 2.75877 2.77115 2.78466 2.80827 Beta virt. eigenvalues -- 2.83761 2.85788 2.88986 2.89652 2.91069 Beta virt. eigenvalues -- 2.94106 2.95372 2.98080 2.99335 2.99390 Beta virt. eigenvalues -- 3.01490 3.03011 3.03842 3.06654 3.07498 Beta virt. eigenvalues -- 3.09105 3.11590 3.13908 3.16059 3.19256 Beta virt. eigenvalues -- 3.20201 3.23056 3.23598 3.25589 3.27407 Beta virt. eigenvalues -- 3.29164 3.31587 3.32129 3.33577 3.34567 Beta virt. eigenvalues -- 3.37212 3.38046 3.39301 3.39865 3.41295 Beta virt. eigenvalues -- 3.42098 3.43345 3.45397 3.45887 3.46099 Beta virt. eigenvalues -- 3.47638 3.48964 3.50421 3.51454 3.53324 Beta virt. eigenvalues -- 3.54048 3.54624 3.55266 3.56174 3.57345 Beta virt. eigenvalues -- 3.58632 3.59089 3.60834 3.62701 3.63197 Beta virt. eigenvalues -- 3.64716 3.64807 3.66367 3.67124 3.68042 Beta virt. eigenvalues -- 3.68781 3.69761 3.70879 3.71569 3.73574 Beta virt. eigenvalues -- 3.74429 3.75799 3.77297 3.77568 3.78373 Beta virt. eigenvalues -- 3.79887 3.81025 3.82161 3.82468 3.83793 Beta virt. eigenvalues -- 3.84593 3.85690 3.87013 3.89734 3.90562 Beta virt. eigenvalues -- 3.91341 3.92213 3.93693 3.94196 3.94833 Beta virt. eigenvalues -- 3.96271 3.96654 3.97327 3.97973 4.00843 Beta virt. eigenvalues -- 4.01234 4.02340 4.05067 4.05672 4.06762 Beta virt. eigenvalues -- 4.07833 4.08384 4.10054 4.10669 4.12733 Beta virt. eigenvalues -- 4.14061 4.14394 4.16335 4.17437 4.17992 Beta virt. eigenvalues -- 4.19384 4.20432 4.21267 4.22248 4.23597 Beta virt. eigenvalues -- 4.25118 4.27410 4.28430 4.29145 4.30998 Beta virt. eigenvalues -- 4.31176 4.33376 4.34750 4.35077 4.35526 Beta virt. eigenvalues -- 4.37251 4.39835 4.41458 4.42049 4.42558 Beta virt. eigenvalues -- 4.43913 4.45458 4.48219 4.48521 4.49765 Beta virt. eigenvalues -- 4.51286 4.52969 4.53836 4.54683 4.56183 Beta virt. eigenvalues -- 4.56833 4.57191 4.59525 4.60864 4.61496 Beta virt. eigenvalues -- 4.61925 4.63179 4.64432 4.66441 4.67386 Beta virt. eigenvalues -- 4.69611 4.70719 4.72645 4.74306 4.75187 Beta virt. eigenvalues -- 4.76854 4.77374 4.78504 4.81102 4.82225 Beta virt. eigenvalues -- 4.83108 4.84717 4.86116 4.87367 4.88446 Beta virt. eigenvalues -- 4.90383 4.91272 4.91780 4.95173 4.96948 Beta virt. eigenvalues -- 4.99240 5.00876 5.02956 5.03989 5.05456 Beta virt. eigenvalues -- 5.06641 5.08273 5.09953 5.11024 5.11532 Beta virt. eigenvalues -- 5.13657 5.15379 5.15646 5.16957 5.18385 Beta virt. eigenvalues -- 5.19992 5.20871 5.22086 5.23638 5.24004 Beta virt. eigenvalues -- 5.26094 5.26414 5.28275 5.30905 5.31572 Beta virt. eigenvalues -- 5.32271 5.33459 5.35751 5.39249 5.39954 Beta virt. eigenvalues -- 5.41466 5.42029 5.44178 5.46382 5.47796 Beta virt. eigenvalues -- 5.49704 5.51635 5.52403 5.53128 5.57620 Beta virt. eigenvalues -- 5.59467 5.61200 5.62065 5.64735 5.67770 Beta virt. eigenvalues -- 5.72890 5.79659 5.82338 5.83853 5.86089 Beta virt. eigenvalues -- 5.87712 5.89052 5.92926 5.95138 5.95758 Beta virt. eigenvalues -- 5.97407 5.97882 6.01266 6.05460 6.07208 Beta virt. eigenvalues -- 6.08784 6.12185 6.23258 6.31027 6.36081 Beta virt. eigenvalues -- 6.39605 6.39767 6.49163 6.52606 6.54935 Beta virt. eigenvalues -- 6.58486 6.59026 6.61615 6.64543 6.66063 Beta virt. eigenvalues -- 6.67900 6.70622 6.74333 6.75117 6.76809 Beta virt. eigenvalues -- 6.78947 6.81822 6.86104 6.88627 6.95992 Beta virt. eigenvalues -- 6.97959 7.01121 7.02942 7.04804 7.06523 Beta virt. eigenvalues -- 7.10023 7.12489 7.15376 7.19594 7.24572 Beta virt. eigenvalues -- 7.31250 7.34079 7.36871 7.37974 7.53778 Beta virt. eigenvalues -- 7.58310 7.71569 7.79895 7.95417 7.99539 Beta virt. eigenvalues -- 8.16758 8.22698 8.39346 15.23412 15.53117 Beta virt. eigenvalues -- 15.80813 16.09057 17.25273 17.46310 17.93196 Beta virt. eigenvalues -- 18.67530 20.01822 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.392221 0.452198 0.008115 -0.008091 -0.066859 -0.045703 2 C 0.452198 6.960985 0.396216 0.474432 -0.484284 0.118928 3 H 0.008115 0.396216 0.401871 -0.024167 0.005692 -0.022294 4 H -0.008091 0.474432 -0.024167 0.424660 -0.052874 0.013895 5 C -0.066859 -0.484284 0.005692 -0.052874 6.389943 -0.075904 6 C -0.045703 0.118928 -0.022294 0.013895 -0.075904 6.191728 7 H -0.004653 -0.047372 -0.010642 -0.002068 -0.037005 0.395224 8 H -0.027404 -0.076229 -0.007473 0.002262 -0.112527 0.461120 9 C -0.002524 -0.039047 0.006721 -0.005948 0.048669 -0.442838 10 C -0.002467 -0.000624 0.000430 -0.000312 -0.087927 -0.032927 11 H -0.000146 0.003077 0.000254 0.000164 -0.008853 -0.006671 12 H -0.000344 0.001266 -0.000014 0.000165 -0.015795 -0.005349 13 H -0.000037 -0.000915 0.000065 -0.000100 0.005233 0.004865 14 C 0.017236 -0.175978 -0.004348 -0.037077 -0.857872 -0.168356 15 H -0.001078 -0.020708 -0.003367 -0.001106 -0.094664 0.008778 16 H 0.002857 0.006178 0.000928 -0.001621 -0.053052 -0.052720 17 H -0.002535 -0.060025 0.000810 -0.019798 -0.119974 -0.006723 18 O 0.004291 0.017666 -0.012354 -0.005207 -0.626505 0.084634 19 O 0.000009 -0.005994 0.005859 0.002264 -0.047279 -0.144828 20 H -0.001574 0.010002 -0.000467 0.001303 -0.000552 0.033541 21 O -0.001212 0.000985 0.000622 -0.000254 0.042378 0.037573 22 H -0.001409 -0.001303 -0.000671 0.000917 -0.008054 -0.044219 7 8 9 10 11 12 1 H -0.004653 -0.027404 -0.002524 -0.002467 -0.000146 -0.000344 2 C -0.047372 -0.076229 -0.039047 -0.000624 0.003077 0.001266 3 H -0.010642 -0.007473 0.006721 0.000430 0.000254 -0.000014 4 H -0.002068 0.002262 -0.005948 -0.000312 0.000164 0.000165 5 C -0.037005 -0.112527 0.048669 -0.087927 -0.008853 -0.015795 6 C 0.395224 0.461120 -0.442838 -0.032927 -0.006671 -0.005349 7 H 0.594100 -0.014503 -0.172779 0.024880 0.002664 -0.001291 8 H -0.014503 0.577658 -0.157225 0.028671 -0.003520 0.004374 9 C -0.172779 -0.157225 7.393667 -0.574066 -0.002047 -0.002828 10 C 0.024880 0.028671 -0.574066 6.332651 0.347134 0.389111 11 H 0.002664 -0.003520 -0.002047 0.347134 0.414186 -0.005822 12 H -0.001291 0.004374 -0.002828 0.389111 -0.005822 0.358233 13 H -0.001022 0.000567 -0.142737 0.498847 -0.016769 -0.000010 14 C 0.020830 0.039585 -0.025521 0.004780 0.000040 0.007131 15 H 0.002211 0.008621 -0.020664 0.011955 -0.001229 0.001386 16 H -0.003951 -0.003138 0.030216 -0.002536 -0.005700 -0.000640 17 H 0.009281 -0.000169 0.011014 0.002435 0.000906 0.000420 18 O -0.004991 0.034007 0.024447 0.015281 0.000858 0.001783 19 O 0.007763 -0.024930 0.047231 -0.002797 0.000182 -0.000264 20 H -0.000987 0.003295 -0.009851 0.000070 0.000047 0.000033 21 O 0.000276 0.000796 -0.410630 0.001900 0.038441 0.000714 22 H -0.004176 0.021855 0.114440 -0.020921 -0.011662 0.003621 13 14 15 16 17 18 1 H -0.000037 0.017236 -0.001078 0.002857 -0.002535 0.004291 2 C -0.000915 -0.175978 -0.020708 0.006178 -0.060025 0.017666 3 H 0.000065 -0.004348 -0.003367 0.000928 0.000810 -0.012354 4 H -0.000100 -0.037077 -0.001106 -0.001621 -0.019798 -0.005207 5 C 0.005233 -0.857872 -0.094664 -0.053052 -0.119974 -0.626505 6 C 0.004865 -0.168356 0.008778 -0.052720 -0.006723 0.084634 7 H -0.001022 0.020830 0.002211 -0.003951 0.009281 -0.004991 8 H 0.000567 0.039585 0.008621 -0.003138 -0.000169 0.034007 9 C -0.142737 -0.025521 -0.020664 0.030216 0.011014 0.024447 10 C 0.498847 0.004780 0.011955 -0.002536 0.002435 0.015281 11 H -0.016769 0.000040 -0.001229 -0.005700 0.000906 0.000858 12 H -0.000010 0.007131 0.001386 -0.000640 0.000420 0.001783 13 H 0.382950 -0.001104 0.000369 -0.000556 0.000156 -0.000048 14 C -0.001104 7.041104 0.435842 0.379227 0.498911 0.139849 15 H 0.000369 0.435842 0.359577 -0.006733 0.004025 0.007913 16 H -0.000556 0.379227 -0.006733 0.375923 -0.006185 0.026761 17 H 0.000156 0.498911 0.004025 -0.006185 0.438239 0.024294 18 O -0.000048 0.139849 0.007913 0.026761 0.024294 9.039315 19 O -0.000020 0.028550 0.002044 0.001659 -0.000105 -0.105710 20 H -0.000140 -0.006887 0.000419 -0.001936 -0.000727 0.017286 21 O 0.000692 -0.014828 0.001441 -0.009048 0.000740 0.003518 22 H -0.002134 0.001239 -0.000692 0.003718 0.000211 0.000378 19 20 21 22 1 H 0.000009 -0.001574 -0.001212 -0.001409 2 C -0.005994 0.010002 0.000985 -0.001303 3 H 0.005859 -0.000467 0.000622 -0.000671 4 H 0.002264 0.001303 -0.000254 0.000917 5 C -0.047279 -0.000552 0.042378 -0.008054 6 C -0.144828 0.033541 0.037573 -0.044219 7 H 0.007763 -0.000987 0.000276 -0.004176 8 H -0.024930 0.003295 0.000796 0.021855 9 C 0.047231 -0.009851 -0.410630 0.114440 10 C -0.002797 0.000070 0.001900 -0.020921 11 H 0.000182 0.000047 0.038441 -0.011662 12 H -0.000264 0.000033 0.000714 0.003621 13 H -0.000020 -0.000140 0.000692 -0.002134 14 C 0.028550 -0.006887 -0.014828 0.001239 15 H 0.002044 0.000419 0.001441 -0.000692 16 H 0.001659 -0.001936 -0.009048 0.003718 17 H -0.000105 -0.000727 0.000740 0.000211 18 O -0.105710 0.017286 0.003518 0.000378 19 O 8.469584 0.059296 -0.015785 -0.041926 20 H 0.059296 0.814710 0.004133 -0.003799 21 O -0.015785 0.004133 9.153947 0.037498 22 H -0.041926 -0.003799 0.037498 0.666591 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000597 0.000614 0.000258 -0.000878 0.000032 -0.001757 2 C 0.000614 0.033914 0.000440 -0.003381 -0.022671 -0.017217 3 H 0.000258 0.000440 -0.001111 0.002029 -0.002123 -0.001709 4 H -0.000878 -0.003381 0.002029 -0.006269 0.004379 0.001302 5 C 0.000032 -0.022671 -0.002123 0.004379 0.114639 0.012349 6 C -0.001757 -0.017217 -0.001709 0.001302 0.012349 0.005901 7 H -0.000175 0.000793 -0.001341 0.000665 -0.003545 0.039200 8 H -0.000572 -0.005355 0.000505 -0.000102 0.003293 0.016873 9 C 0.001947 0.019932 0.001903 0.000270 -0.042724 -0.250868 10 C -0.000338 -0.004024 -0.000274 0.000023 0.001197 0.096810 11 H 0.000066 0.000873 0.000029 0.000026 -0.000198 -0.012754 12 H -0.000008 -0.000137 0.000008 0.000002 0.000872 0.010351 13 H -0.000050 -0.000497 -0.000019 -0.000011 -0.000263 0.012253 14 C -0.000965 0.003763 0.000394 0.000284 -0.019496 -0.000544 15 H -0.000063 -0.001128 0.000269 -0.000232 -0.002917 0.003904 16 H 0.000084 0.000737 0.000195 -0.000313 -0.002537 -0.007378 17 H -0.000169 0.001814 -0.000600 0.001645 0.000560 0.002844 18 O 0.000098 0.002352 0.000140 0.000105 -0.011135 0.007426 19 O -0.000346 -0.000055 -0.000086 -0.000054 -0.002737 -0.003879 20 H -0.000033 -0.000423 0.000013 0.000039 0.001476 0.000463 21 O -0.000295 -0.001677 -0.000251 0.000066 0.002429 0.033897 22 H 0.000091 0.001526 0.000080 0.000001 -0.000167 -0.003580 7 8 9 10 11 12 1 H -0.000175 -0.000572 0.001947 -0.000338 0.000066 -0.000008 2 C 0.000793 -0.005355 0.019932 -0.004024 0.000873 -0.000137 3 H -0.001341 0.000505 0.001903 -0.000274 0.000029 0.000008 4 H 0.000665 -0.000102 0.000270 0.000023 0.000026 0.000002 5 C -0.003545 0.003293 -0.042724 0.001197 -0.000198 0.000872 6 C 0.039200 0.016873 -0.250868 0.096810 -0.012754 0.010351 7 H 0.017663 0.001596 -0.067942 0.009646 -0.000204 -0.000298 8 H 0.001596 0.021947 -0.021561 0.004689 -0.001391 0.000630 9 C -0.067942 -0.021561 1.679952 -0.190187 0.028734 -0.024648 10 C 0.009646 0.004689 -0.190187 -0.018504 -0.015803 0.007055 11 H -0.000204 -0.001391 0.028734 -0.015803 0.058457 -0.002818 12 H -0.000298 0.000630 -0.024648 0.007055 -0.002818 -0.002125 13 H 0.000602 0.000804 -0.043189 0.027849 -0.010963 0.004535 14 C -0.001911 0.000865 0.003710 -0.001548 -0.000063 -0.000210 15 H -0.000417 0.000859 -0.005021 0.000902 -0.000810 0.000102 16 H -0.000685 -0.000755 0.009560 -0.001947 0.002162 -0.000404 17 H 0.000090 0.000061 -0.000789 0.000148 -0.000013 -0.000067 18 O 0.000880 -0.000164 -0.002144 0.001830 -0.000554 0.000032 19 O -0.000102 -0.000847 0.006457 -0.001157 0.000152 -0.000084 20 H -0.000082 0.000381 -0.000826 0.000269 -0.000019 0.000015 21 O 0.005154 0.003721 -0.209844 0.033524 -0.000056 0.001398 22 H -0.000845 -0.001102 0.005488 -0.004382 0.000675 -0.000151 13 14 15 16 17 18 1 H -0.000050 -0.000965 -0.000063 0.000084 -0.000169 0.000098 2 C -0.000497 0.003763 -0.001128 0.000737 0.001814 0.002352 3 H -0.000019 0.000394 0.000269 0.000195 -0.000600 0.000140 4 H -0.000011 0.000284 -0.000232 -0.000313 0.001645 0.000105 5 C -0.000263 -0.019496 -0.002917 -0.002537 0.000560 -0.011135 6 C 0.012253 -0.000544 0.003904 -0.007378 0.002844 0.007426 7 H 0.000602 -0.001911 -0.000417 -0.000685 0.000090 0.000880 8 H 0.000804 0.000865 0.000859 -0.000755 0.000061 -0.000164 9 C -0.043189 0.003710 -0.005021 0.009560 -0.000789 -0.002144 10 C 0.027849 -0.001548 0.000902 -0.001947 0.000148 0.001830 11 H -0.010963 -0.000063 -0.000810 0.002162 -0.000013 -0.000554 12 H 0.004535 -0.000210 0.000102 -0.000404 -0.000067 0.000032 13 H 0.024924 -0.000202 0.000267 -0.000790 0.000020 0.000245 14 C -0.000202 0.018765 0.001369 0.002556 -0.002395 0.000660 15 H 0.000267 0.001369 -0.000103 -0.000105 0.001122 0.000585 16 H -0.000790 0.002556 -0.000105 0.000851 0.000150 -0.000362 17 H 0.000020 -0.002395 0.001122 0.000150 -0.004862 -0.000035 18 O 0.000245 0.000660 0.000585 -0.000362 -0.000035 0.000884 19 O -0.000156 0.000565 -0.000006 0.000110 0.000024 -0.000299 20 H 0.000024 -0.000353 0.000046 -0.000111 -0.000063 -0.001269 21 O 0.006407 -0.000063 0.000165 -0.000815 -0.000024 0.000149 22 H -0.000876 0.000611 -0.000215 0.000283 0.000024 0.000070 19 20 21 22 1 H -0.000346 -0.000033 -0.000295 0.000091 2 C -0.000055 -0.000423 -0.001677 0.001526 3 H -0.000086 0.000013 -0.000251 0.000080 4 H -0.000054 0.000039 0.000066 0.000001 5 C -0.002737 0.001476 0.002429 -0.000167 6 C -0.003879 0.000463 0.033897 -0.003580 7 H -0.000102 -0.000082 0.005154 -0.000845 8 H -0.000847 0.000381 0.003721 -0.001102 9 C 0.006457 -0.000826 -0.209844 0.005488 10 C -0.001157 0.000269 0.033524 -0.004382 11 H 0.000152 -0.000019 -0.000056 0.000675 12 H -0.000084 0.000015 0.001398 -0.000151 13 H -0.000156 0.000024 0.006407 -0.000876 14 C 0.000565 -0.000353 -0.000063 0.000611 15 H -0.000006 0.000046 0.000165 -0.000215 16 H 0.000110 -0.000111 -0.000815 0.000283 17 H 0.000024 -0.000063 -0.000024 0.000024 18 O -0.000299 -0.001269 0.000149 0.000070 19 O 0.003972 0.001060 -0.001956 0.001215 20 H 0.001060 -0.000731 -0.000169 -0.000382 21 O -0.001956 -0.000169 0.219988 0.004031 22 H 0.001215 -0.000382 0.004031 -0.011992 Mulliken charges and spin densities: 1 2 1 H 0.289109 -0.001862 2 C -1.529453 0.010191 3 H 0.258214 -0.001253 4 H 0.238562 -0.000403 5 C 2.258066 0.030715 6 C -0.301753 -0.056115 7 H 0.248210 -0.001259 8 H 0.244307 0.024375 9 C 0.332301 0.898213 10 C -0.933564 -0.054223 11 H 0.254465 0.045528 12 H 0.264118 -0.005949 13 H 0.271847 0.020914 14 C -1.322353 0.005794 15 H 0.305658 -0.001428 16 H 0.320348 0.000486 17 H 0.224801 -0.000516 18 O -0.687466 -0.000506 19 O -0.234801 0.001791 20 H 0.082784 -0.000674 21 O -0.873896 0.095778 22 H 0.290497 -0.009597 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.743568 0.006673 5 C 2.258066 0.030715 6 C 0.190763 -0.032999 9 C 0.332301 0.898213 10 C -0.143134 0.006270 14 C -0.471546 0.004336 18 O -0.687466 -0.000506 19 O -0.152017 0.001117 21 O -0.583399 0.086180 Electronic spatial extent (au): = 1322.7173 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6217 Y= -0.8698 Z= 0.3286 Tot= 2.7817 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.3592 YY= -51.1417 ZZ= -57.2093 XY= -5.7806 XZ= 1.0372 YZ= -1.3728 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1225 YY= 4.0950 ZZ= -1.9726 XY= -5.7806 XZ= 1.0372 YZ= -1.3728 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.5195 YYY= 30.6293 ZZZ= -4.4551 XYY= -17.6570 XXY= 4.2444 XXZ= -4.2226 XZZ= -3.6070 YZZ= 4.3573 YYZ= -5.3064 XYZ= 3.5001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -976.5491 YYYY= -448.0392 ZZZZ= -248.2852 XXXY= -33.5332 XXXZ= 14.8005 YYYX= -41.8426 YYYZ= -26.7164 ZZZX= 1.0948 ZZZY= -2.2764 XXYY= -239.8889 XXZZ= -207.7360 YYZZ= -119.3215 XXYZ= -5.7749 YYXZ= 14.3341 ZZXY= -4.5070 N-N= 5.105785847960D+02 E-N=-2.101600132912D+03 KE= 4.589755176943D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00005 -0.20346 -0.07260 -0.06787 2 C(13) -0.00013 -0.14748 -0.05262 -0.04919 3 H(1) -0.00004 -0.19335 -0.06899 -0.06450 4 H(1) 0.00042 1.86423 0.66520 0.62184 5 C(13) 0.05763 64.78187 23.11578 21.60890 6 C(13) -0.02619 -29.43991 -10.50489 -9.82010 7 H(1) 0.00229 10.24180 3.65453 3.41630 8 H(1) 0.01151 51.46966 18.36565 17.16843 9 C(13) 0.05511 61.94937 22.10508 20.66409 10 C(13) -0.02361 -26.54733 -9.47275 -8.85524 11 H(1) 0.02419 108.11507 38.57815 36.06331 12 H(1) 0.00149 6.66986 2.37997 2.22483 13 H(1) 0.01280 57.21787 20.41676 19.08583 14 C(13) -0.00122 -1.37217 -0.48963 -0.45771 15 H(1) 0.00014 0.61357 0.21894 0.20466 16 H(1) 0.00002 0.08101 0.02891 0.02702 17 H(1) 0.00008 0.33667 0.12013 0.11230 18 O(17) 0.00069 -0.42115 -0.15028 -0.14048 19 O(17) -0.00071 0.42868 0.15296 0.14299 20 H(1) -0.00003 -0.13728 -0.04898 -0.04579 21 O(17) 0.02248 -13.62674 -4.86236 -4.54539 22 H(1) -0.00120 -5.37272 -1.91712 -1.79215 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.003607 -0.002177 -0.001430 2 Atom 0.007061 -0.005376 -0.001686 3 Atom 0.002170 -0.000997 -0.001173 4 Atom 0.003137 -0.001957 -0.001180 5 Atom 0.046916 -0.041816 -0.005100 6 Atom 0.013068 -0.004567 -0.008501 7 Atom 0.001322 0.000268 -0.001590 8 Atom 0.009650 -0.009479 -0.000171 9 Atom -0.270857 -0.458415 0.729273 10 Atom 0.004340 0.001179 -0.005520 11 Atom -0.000783 0.000003 0.000780 12 Atom -0.002271 0.010500 -0.008230 13 Atom 0.014561 -0.006948 -0.007613 14 Atom 0.003536 -0.001798 -0.001738 15 Atom 0.000156 0.002614 -0.002770 16 Atom -0.000798 -0.000921 0.001719 17 Atom 0.001147 -0.001030 -0.000117 18 Atom 0.014923 -0.005241 -0.009682 19 Atom -0.002890 -0.000399 0.003289 20 Atom 0.001713 0.000078 -0.001792 21 Atom -0.216067 -0.285910 0.501978 22 Atom 0.008111 0.004455 -0.012566 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000166 -0.001673 0.000656 2 Atom 0.001818 -0.006238 -0.000416 3 Atom 0.002136 -0.001553 -0.001151 4 Atom 0.000904 0.000123 0.000121 5 Atom 0.007028 0.056017 0.004873 6 Atom 0.004913 -0.009399 -0.001406 7 Atom 0.011723 -0.007889 -0.006932 8 Atom -0.001877 -0.012166 0.000366 9 Atom 0.151348 0.580946 0.332999 10 Atom -0.010266 -0.006907 0.007413 11 Atom -0.007345 -0.006949 0.006916 12 Atom -0.011402 0.001177 0.000976 13 Atom -0.007057 -0.004294 0.000391 14 Atom 0.004848 0.002037 0.002845 15 Atom 0.003595 0.000910 0.001685 16 Atom 0.004848 0.005172 0.006890 17 Atom 0.001865 0.002024 0.001757 18 Atom -0.009982 0.001157 -0.001081 19 Atom -0.004068 0.001304 0.007675 20 Atom -0.002787 0.001192 -0.000942 21 Atom 0.080433 0.320385 0.272782 22 Atom -0.027905 0.000567 0.000816 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0027 -1.419 -0.506 -0.473 -0.1420 0.7802 -0.6093 1 H(1) Bbb -0.0015 -0.785 -0.280 -0.262 0.2629 0.6231 0.7366 Bcc 0.0041 2.204 0.787 0.735 0.9543 -0.0556 -0.2936 Baa -0.0058 -0.782 -0.279 -0.261 -0.3011 0.8809 -0.3651 2 C(13) Bbb -0.0047 -0.629 -0.224 -0.210 0.3600 0.4595 0.8119 Bcc 0.0105 1.411 0.503 0.470 0.8831 0.1130 -0.4555 Baa -0.0023 -1.228 -0.438 -0.410 -0.1909 0.8065 0.5596 3 H(1) Bbb -0.0017 -0.882 -0.315 -0.294 0.5269 -0.3968 0.7516 Bcc 0.0040 2.110 0.753 0.704 0.8282 0.4384 -0.3492 Baa -0.0021 -1.133 -0.404 -0.378 -0.1661 0.9806 -0.1039 4 H(1) Bbb -0.0012 -0.627 -0.224 -0.209 -0.0486 0.0971 0.9941 Bcc 0.0033 1.759 0.628 0.587 0.9849 0.1702 0.0316 Baa -0.0425 -5.698 -2.033 -1.901 0.0502 0.9779 -0.2028 5 C(13) Bbb -0.0408 -5.473 -1.953 -1.826 -0.5389 0.1975 0.8189 Bcc 0.0833 11.172 3.986 3.726 0.8409 0.0682 0.5369 Baa -0.0120 -1.617 -0.577 -0.539 0.3604 -0.0617 0.9308 6 C(13) Bbb -0.0057 -0.766 -0.273 -0.255 -0.1862 0.9730 0.1366 Bcc 0.0178 2.382 0.850 0.795 0.9140 0.2226 -0.3392 Baa -0.0110 -5.859 -2.091 -1.954 0.7175 -0.6903 0.0933 7 H(1) Bbb -0.0071 -3.808 -1.359 -1.270 0.2680 0.3972 0.8777 Bcc 0.0181 9.667 3.449 3.225 0.6429 0.6048 -0.4701 Baa -0.0099 -5.307 -1.894 -1.770 0.2876 0.9012 0.3242 8 H(1) Bbb -0.0080 -4.282 -1.528 -1.428 0.4809 -0.4286 0.7649 Bcc 0.0180 9.589 3.422 3.199 0.8283 -0.0641 -0.5567 Baa -0.5454 -73.191 -26.116 -24.414 0.0409 0.9620 -0.2700 9 C(13) Bbb -0.5371 -72.078 -25.719 -24.043 0.9132 -0.1456 -0.3806 Bcc 1.0826 145.269 51.836 48.457 0.4055 0.2310 0.8845 Baa -0.0103 -1.384 -0.494 -0.462 0.0448 -0.5128 0.8573 10 C(13) Bbb -0.0072 -0.971 -0.346 -0.324 0.7285 0.6040 0.3232 Bcc 0.0176 2.355 0.840 0.786 0.6836 -0.6101 -0.4007 Baa -0.0078 -4.154 -1.482 -1.386 0.7785 0.6126 0.1369 11 H(1) Bbb -0.0064 -3.396 -1.212 -1.133 0.2828 -0.5370 0.7948 Bcc 0.0142 7.550 2.694 2.518 -0.5604 0.5800 0.5912 Baa -0.0101 -5.413 -1.931 -1.805 0.6745 0.4018 -0.6194 12 H(1) Bbb -0.0070 -3.757 -1.341 -1.253 0.5385 0.3063 0.7850 Bcc 0.0172 9.169 3.272 3.059 -0.5051 0.8630 0.0098 Baa -0.0096 -5.128 -1.830 -1.711 0.3228 0.7759 0.5420 13 H(1) Bbb -0.0078 -4.148 -1.480 -1.384 -0.0207 -0.5667 0.8236 Bcc 0.0174 9.276 3.310 3.094 0.9462 -0.2771 -0.1669 Baa -0.0054 -0.722 -0.258 -0.241 -0.3449 0.8236 -0.4502 14 C(13) Bbb -0.0021 -0.288 -0.103 -0.096 -0.5039 0.2422 0.8291 Bcc 0.0075 1.010 0.360 0.337 0.7919 0.5128 0.3315 Baa -0.0033 -1.742 -0.622 -0.581 0.0928 -0.3264 0.9407 15 H(1) Bbb -0.0023 -1.254 -0.447 -0.418 0.8221 -0.5079 -0.2573 Bcc 0.0056 2.996 1.069 0.999 0.5618 0.7972 0.2212 Baa -0.0067 -3.574 -1.275 -1.192 -0.1834 0.8129 -0.5527 16 H(1) Bbb -0.0048 -2.557 -0.912 -0.853 0.8468 -0.1549 -0.5088 Bcc 0.0115 6.131 2.188 2.045 0.4992 0.5614 0.6600 Baa -0.0024 -1.294 -0.462 -0.432 -0.1531 0.8465 -0.5099 17 H(1) Bbb -0.0015 -0.808 -0.288 -0.270 0.6962 -0.2738 -0.6636 Bcc 0.0039 2.103 0.750 0.701 0.7013 0.4566 0.5474 Baa -0.0101 0.734 0.262 0.245 0.1791 0.5447 0.8193 18 O(17) Bbb -0.0090 0.648 0.231 0.216 0.3400 0.7472 -0.5711 Bcc 0.0191 -1.382 -0.493 -0.461 0.9232 -0.3808 0.0514 Baa -0.0091 0.657 0.235 0.219 0.5496 0.6828 -0.4814 19 O(17) Bbb -0.0004 0.032 0.012 0.011 0.8253 -0.3543 0.4397 Bcc 0.0095 -0.690 -0.246 -0.230 -0.1296 0.6390 0.7582 Baa -0.0022 -1.166 -0.416 -0.389 -0.0653 0.3137 0.9473 20 H(1) Bbb -0.0020 -1.067 -0.381 -0.356 0.6288 0.7501 -0.2051 Bcc 0.0042 2.234 0.797 0.745 0.7748 -0.5822 0.2463 Baa -0.3782 27.370 9.766 9.130 0.3518 0.8502 -0.3915 21 O(17) Bbb -0.3270 23.665 8.444 7.894 0.8733 -0.4488 -0.1898 Bcc 0.7053 -51.034 -18.210 -17.023 0.3371 0.2751 0.9004 Baa -0.0218 -11.624 -4.148 -3.877 0.6796 0.7259 -0.1060 22 H(1) Bbb -0.0125 -6.649 -2.373 -2.218 0.0747 0.0752 0.9944 Bcc 0.0342 18.273 6.520 6.095 0.7298 -0.6836 -0.0031 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001229075 -0.002644119 0.002291975 2 6 -0.000850535 -0.000110410 0.000392950 3 1 -0.000407421 0.003066960 0.002472909 4 1 -0.003442302 0.000492112 -0.001960412 5 6 -0.000931989 0.003924090 0.003250173 6 6 0.001283606 -0.000824771 0.000714306 7 1 0.000379249 0.003010449 0.002121534 8 1 -0.001264548 -0.002096884 0.002865074 9 6 0.000833025 0.005425246 0.004027771 10 6 0.000262266 -0.000624653 0.000119077 11 1 0.000887423 0.001425280 -0.004220213 12 1 0.000365639 0.003490790 0.001849563 13 1 0.003881278 -0.001275072 0.000353609 14 6 0.000097067 0.000287564 -0.001676845 15 1 0.000214966 0.003602634 0.001442039 16 1 0.002476765 0.000113223 -0.002313594 17 1 -0.002719669 0.000716993 -0.002680061 18 8 -0.000231380 0.008022795 -0.014367155 19 8 0.006794292 -0.008615609 0.015901499 20 1 -0.007135819 -0.007117447 -0.006631676 21 8 0.009671967 -0.003873947 -0.003992138 22 1 -0.008934804 -0.006395226 0.000039618 ------------------------------------------------------------------- Cartesian Forces: Max 0.015901499 RMS 0.004409564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018229313 RMS 0.003534294 Search for a local minimum. Step number 1 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00323 0.00344 0.00349 0.00849 Eigenvalues --- 0.00902 0.01010 0.01092 0.01991 0.03601 Eigenvalues --- 0.04049 0.05395 0.05520 0.05557 0.05617 Eigenvalues --- 0.05713 0.05760 0.06956 0.07082 0.07312 Eigenvalues --- 0.10138 0.13372 0.15871 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16905 Eigenvalues --- 0.22041 0.24501 0.24717 0.25000 0.26460 Eigenvalues --- 0.29251 0.29283 0.32982 0.33049 0.33480 Eigenvalues --- 0.33587 0.33761 0.33965 0.34083 0.34129 Eigenvalues --- 0.34152 0.34162 0.34191 0.34308 0.34420 Eigenvalues --- 0.35327 0.38048 0.49585 0.52283 0.52690 RFO step: Lambda=-3.66377093D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05137569 RMS(Int)= 0.00074311 Iteration 2 RMS(Cart)= 0.00107289 RMS(Int)= 0.00002309 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00002307 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002307 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06813 -0.00365 0.00000 -0.01053 -0.01053 2.05759 R2 2.07190 -0.00390 0.00000 -0.01131 -0.01131 2.06060 R3 2.07113 -0.00395 0.00000 -0.01144 -0.01144 2.05969 R4 2.89416 -0.00677 0.00000 -0.02284 -0.02284 2.87132 R5 2.95634 -0.00834 0.00000 -0.03108 -0.03108 2.92527 R6 2.89483 -0.00694 0.00000 -0.02343 -0.02343 2.87140 R7 2.74295 -0.00924 0.00000 -0.02404 -0.02404 2.71890 R8 2.07389 -0.00368 0.00000 -0.01072 -0.01072 2.06316 R9 2.08033 -0.00373 0.00000 -0.01098 -0.01098 2.06936 R10 2.82266 -0.00732 0.00000 -0.02189 -0.02189 2.80076 R11 2.81517 -0.00636 0.00000 -0.01879 -0.01879 2.79639 R12 2.60287 -0.01102 0.00000 -0.02205 -0.02205 2.58081 R13 2.09082 -0.00442 0.00000 -0.01325 -0.01325 2.07757 R14 2.07075 -0.00392 0.00000 -0.01137 -0.01137 2.05938 R15 2.07735 -0.00406 0.00000 -0.01189 -0.01189 2.06546 R16 2.07058 -0.00385 0.00000 -0.01115 -0.01115 2.05943 R17 2.06627 -0.00328 0.00000 -0.00943 -0.00943 2.05684 R18 2.07009 -0.00384 0.00000 -0.01111 -0.01111 2.05898 R19 2.78448 -0.01823 0.00000 -0.05107 -0.05107 2.73340 R20 1.83944 -0.01205 0.00000 -0.02272 -0.02272 1.81672 R21 1.84330 -0.01091 0.00000 -0.02071 -0.02071 1.82258 A1 1.88655 0.00066 0.00000 0.00347 0.00346 1.89000 A2 1.89587 0.00068 0.00000 0.00468 0.00468 1.90055 A3 1.93478 -0.00064 0.00000 -0.00390 -0.00391 1.93087 A4 1.88966 0.00067 0.00000 0.00413 0.00413 1.89379 A5 1.92698 -0.00077 0.00000 -0.00500 -0.00501 1.92197 A6 1.92874 -0.00053 0.00000 -0.00292 -0.00292 1.92582 A7 1.93408 0.00007 0.00000 -0.00217 -0.00219 1.93189 A8 1.94893 0.00072 0.00000 0.00231 0.00226 1.95119 A9 1.92152 -0.00043 0.00000 0.00095 0.00094 1.92247 A10 1.95574 -0.00128 0.00000 -0.01097 -0.01098 1.94477 A11 1.92816 0.00058 0.00000 0.00562 0.00564 1.93380 A12 1.76937 0.00037 0.00000 0.00513 0.00515 1.77452 A13 1.86128 0.00052 0.00000 -0.00251 -0.00261 1.85866 A14 1.86534 0.00135 0.00000 0.00987 0.00991 1.87524 A15 2.05697 -0.00310 0.00000 -0.01564 -0.01568 2.04130 A16 1.85343 -0.00011 0.00000 0.00656 0.00655 1.85999 A17 1.90188 0.00076 0.00000 -0.00192 -0.00203 1.89985 A18 1.91425 0.00080 0.00000 0.00570 0.00575 1.92000 A19 2.19909 -0.00188 0.00000 -0.00840 -0.00843 2.19066 A20 2.07803 0.00030 0.00000 0.00024 0.00020 2.07823 A21 1.98419 0.00152 0.00000 0.00510 0.00506 1.98925 A22 1.97304 -0.00125 0.00000 -0.00804 -0.00806 1.96499 A23 1.93815 -0.00048 0.00000 -0.00329 -0.00330 1.93485 A24 1.93158 -0.00037 0.00000 -0.00149 -0.00149 1.93009 A25 1.87718 0.00071 0.00000 0.00298 0.00296 1.88014 A26 1.85299 0.00096 0.00000 0.00644 0.00643 1.85942 A27 1.88668 0.00059 0.00000 0.00440 0.00439 1.89107 A28 1.90895 -0.00043 0.00000 -0.00272 -0.00273 1.90621 A29 1.93847 -0.00099 0.00000 -0.00659 -0.00660 1.93187 A30 1.93335 -0.00049 0.00000 -0.00236 -0.00237 1.93099 A31 1.89616 0.00058 0.00000 0.00230 0.00229 1.89845 A32 1.88908 0.00059 0.00000 0.00469 0.00469 1.89378 A33 1.89678 0.00081 0.00000 0.00509 0.00508 1.90186 A34 1.89091 -0.00261 0.00000 -0.01027 -0.01027 1.88063 A35 1.73062 -0.00075 0.00000 -0.00457 -0.00457 1.72605 A36 1.91662 -0.00245 0.00000 -0.01494 -0.01494 1.90168 D1 1.04732 0.00046 0.00000 0.00585 0.00585 1.05317 D2 -3.04230 -0.00062 0.00000 -0.00848 -0.00849 -3.05079 D3 -1.09103 -0.00002 0.00000 -0.00045 -0.00045 -1.09148 D4 -1.04280 0.00055 0.00000 0.00729 0.00729 -1.03551 D5 1.15077 -0.00053 0.00000 -0.00704 -0.00705 1.14372 D6 3.10204 0.00007 0.00000 0.00099 0.00099 3.10303 D7 -3.13291 0.00055 0.00000 0.00723 0.00724 -3.12568 D8 -0.93934 -0.00053 0.00000 -0.00710 -0.00711 -0.94645 D9 1.01193 0.00006 0.00000 0.00093 0.00093 1.01286 D10 1.15047 0.00037 0.00000 -0.02247 -0.02247 1.12799 D11 -0.82625 -0.00037 0.00000 -0.03329 -0.03329 -0.85955 D12 -2.98943 -0.00035 0.00000 -0.03796 -0.03791 -3.02734 D13 -1.03928 0.00032 0.00000 -0.01555 -0.01559 -1.05487 D14 -3.01600 -0.00041 0.00000 -0.02638 -0.02641 -3.04241 D15 1.10401 -0.00039 0.00000 -0.03104 -0.03103 1.07298 D16 -2.99823 0.00026 0.00000 -0.01888 -0.01890 -3.01713 D17 1.30823 -0.00047 0.00000 -0.02971 -0.02972 1.27851 D18 -0.85494 -0.00045 0.00000 -0.03438 -0.03434 -0.88929 D19 -1.06917 0.00002 0.00000 0.00617 0.00618 -1.06299 D20 3.12128 0.00021 0.00000 0.00920 0.00920 3.13048 D21 1.01163 0.00018 0.00000 0.00879 0.00879 1.02043 D22 1.11241 -0.00031 0.00000 -0.00335 -0.00334 1.10906 D23 -0.98033 -0.00012 0.00000 -0.00032 -0.00032 -0.98065 D24 -3.08998 -0.00015 0.00000 -0.00073 -0.00073 -3.09071 D25 -3.11463 0.00001 0.00000 0.00125 0.00124 -3.11339 D26 1.07581 0.00020 0.00000 0.00428 0.00427 1.08009 D27 -1.03383 0.00017 0.00000 0.00387 0.00386 -1.02997 D28 1.20985 -0.00043 0.00000 -0.01664 -0.01664 1.19322 D29 -0.93198 -0.00061 0.00000 -0.01834 -0.01834 -0.95032 D30 -3.00801 0.00041 0.00000 -0.01090 -0.01092 -3.01892 D31 -1.66672 0.00067 0.00000 0.03501 0.03497 -1.63175 D32 1.23685 0.00054 0.00000 0.01937 0.01937 1.25622 D33 0.45587 -0.00025 0.00000 0.01864 0.01864 0.47451 D34 -2.92375 -0.00038 0.00000 0.00300 0.00304 -2.92071 D35 2.47795 0.00049 0.00000 0.02858 0.02857 2.50652 D36 -0.90167 0.00037 0.00000 0.01295 0.01297 -0.88870 D37 1.68779 -0.00025 0.00000 -0.00843 -0.00843 1.67936 D38 -0.42393 0.00006 0.00000 -0.00424 -0.00425 -0.42818 D39 -2.51943 -0.00012 0.00000 -0.00662 -0.00662 -2.52605 D40 -1.22680 -0.00001 0.00000 0.00694 0.00695 -1.21986 D41 2.94467 0.00030 0.00000 0.01113 0.01112 2.95579 D42 0.84917 0.00012 0.00000 0.00875 0.00875 0.85792 D43 -0.09386 0.00026 0.00000 0.00729 0.00734 -0.08653 D44 2.83789 -0.00028 0.00000 -0.00821 -0.00825 2.82964 D45 -2.55828 0.00056 0.00000 0.08064 0.08064 -2.47764 Item Value Threshold Converged? Maximum Force 0.018229 0.000450 NO RMS Force 0.003534 0.000300 NO Maximum Displacement 0.162029 0.001800 NO RMS Displacement 0.051343 0.001200 NO Predicted change in Energy=-1.884444D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.405152 0.178863 -1.436107 2 6 0 2.199581 -0.679609 -0.798674 3 1 0 2.112225 -1.562953 -1.431990 4 1 0 3.039055 -0.823227 -0.118505 5 6 0 0.914915 -0.469160 -0.015071 6 6 0 -0.286814 -0.287013 -0.973675 7 1 0 -0.401645 -1.231208 -1.509670 8 1 0 -0.001356 0.462572 -1.719186 9 6 0 -1.586200 0.076773 -0.360587 10 6 0 -2.641722 -0.877133 0.046471 11 1 0 -2.591081 -1.132366 1.114637 12 1 0 -2.565869 -1.804857 -0.520264 13 1 0 -3.632936 -0.449487 -0.124555 14 6 0 0.668385 -1.593632 0.976695 15 1 0 0.576212 -2.535226 0.435794 16 1 0 -0.249335 -1.419301 1.535344 17 1 0 1.498907 -1.676973 1.677007 18 8 0 1.047824 0.665942 0.858984 19 8 0 1.122969 1.851559 0.033819 20 1 0 1.773426 2.344986 0.541428 21 8 0 -1.755502 1.337311 0.136948 22 1 0 -0.919035 1.813464 0.075296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088832 0.000000 3 H 1.766281 1.090420 0.000000 4 H 1.772595 1.089942 1.769591 0.000000 5 C 2.158722 1.519437 2.153507 2.155929 0.000000 6 C 2.770842 2.523276 2.755624 3.475665 1.547984 7 H 3.141946 2.752482 2.536855 3.733659 2.132575 8 H 2.439652 2.645003 2.941506 3.668726 2.147483 9 C 4.134979 3.885379 4.185087 4.718218 2.583216 10 C 5.365081 4.918485 5.025556 5.683427 3.580488 11 H 5.760900 5.178436 5.365800 5.771884 3.742739 12 H 5.430006 4.904407 4.772246 5.704401 3.762336 13 H 6.210756 5.875852 5.996338 6.682453 4.549211 14 C 3.461172 2.516333 2.808448 2.722694 1.519478 15 H 3.770321 2.757273 2.606390 3.050211 2.141642 16 H 4.293012 3.462943 3.795086 3.728811 2.159175 17 H 3.735892 2.759470 3.170966 2.514915 2.159395 18 O 2.710540 2.425878 3.368900 2.671724 1.438782 19 O 2.569550 2.873839 3.845272 3.293792 2.330540 20 H 3.000301 3.335514 4.391030 3.474895 2.994353 21 O 4.596470 4.537183 5.082559 5.265069 3.227627 22 H 4.000809 4.087175 4.781280 4.759850 2.929490 6 7 8 9 10 6 C 0.000000 7 H 1.091779 0.000000 8 H 1.095057 1.753003 0.000000 9 C 1.482100 2.105796 2.122819 0.000000 10 C 2.633349 2.750434 3.447301 1.479784 0.000000 11 H 3.222626 3.419121 4.157050 2.155944 1.099403 12 H 2.775522 2.447828 3.627034 2.127389 1.089777 13 H 3.455999 3.601509 4.069775 2.126449 1.092994 14 C 2.534483 2.730993 3.456052 3.108332 3.512192 15 H 2.790320 2.538011 3.736886 3.483216 3.640872 16 H 2.752937 3.054618 3.767613 2.760435 2.869531 17 H 3.485241 3.737073 4.285156 4.092102 4.521416 18 O 2.459273 3.363133 2.790895 2.961850 4.080932 19 O 2.752458 3.769650 2.503281 3.262671 4.649604 20 H 3.669815 4.661234 3.435652 4.152770 5.488220 21 O 2.455393 3.337898 2.699524 1.365708 2.386908 22 H 2.431470 3.471287 2.426357 1.910810 3.194963 11 12 13 14 15 11 H 0.000000 12 H 1.767988 0.000000 13 H 1.757095 1.769815 0.000000 14 C 3.294832 3.570140 4.585104 0.000000 15 H 3.529957 3.364545 4.730880 1.089802 0.000000 16 H 2.396477 3.120979 3.891601 1.088435 1.770827 17 H 4.164236 4.622420 5.575676 1.089564 1.768778 18 O 4.067051 4.589766 4.911318 2.294233 3.263279 19 O 4.885300 5.223401 5.285691 3.600695 4.438966 20 H 5.609766 6.097366 6.122202 4.113792 5.026027 21 O 2.784488 3.310867 2.604954 3.894975 4.530203 22 H 3.543146 4.019826 3.539229 3.865323 4.612681 16 17 18 19 20 16 H 0.000000 17 H 1.772798 0.000000 18 O 2.547219 2.522278 0.000000 19 O 3.851796 3.910490 1.446455 0.000000 20 H 4.387401 4.188204 1.856482 0.961369 0.000000 21 O 3.438453 4.695622 2.971651 2.925864 3.692200 22 H 3.609849 4.538179 2.408216 2.042781 2.783727 21 22 21 O 0.000000 22 H 0.964468 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.416962 0.116892 1.423249 2 6 0 -2.185861 -0.736246 0.787400 3 1 0 -2.079095 -1.616772 1.421665 4 1 0 -3.017688 -0.901799 0.102836 5 6 0 -0.902886 -0.492987 0.010555 6 6 0 0.288584 -0.279436 0.975463 7 1 0 0.424909 -1.220124 1.512588 8 1 0 -0.020142 0.462830 1.719022 9 6 0 1.581397 0.117561 0.369123 10 6 0 2.663386 -0.808911 -0.031761 11 1 0 2.625080 -1.065814 -1.100041 12 1 0 2.608504 -1.738050 0.535076 13 1 0 3.642285 -0.355715 0.144320 14 6 0 -0.622068 -1.611124 -0.979255 15 1 0 -0.508486 -2.549795 -0.437348 16 1 0 0.293818 -1.413362 -1.533092 17 1 0 -1.446397 -1.716197 -1.683948 18 8 0 -1.060407 0.637936 -0.864828 19 8 0 -1.170589 1.821559 -0.040735 20 1 0 -1.830855 2.297795 -0.552086 21 8 0 1.720723 1.381846 -0.128200 22 1 0 0.871910 1.836243 -0.071283 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1998222 1.2977478 1.0157214 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 515.6676163527 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 515.6529260430 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.88D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-p008.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999918 0.000067 0.002491 -0.012549 Ang= 1.47 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.035083996 A.U. after 14 cycles NFock= 14 Conv=0.37D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000096133 -0.000224410 -0.000132248 2 6 0.000703820 -0.000441099 -0.000433938 3 1 0.000191149 0.000125273 0.000030130 4 1 0.000208583 -0.000074465 -0.000120646 5 6 0.000292928 0.000306957 0.003124759 6 6 0.000401877 -0.000834501 -0.000641871 7 1 0.000084571 0.000286375 -0.000388666 8 1 -0.000240762 -0.000034980 0.000014428 9 6 -0.001807898 0.001432095 0.000287791 10 6 -0.000360698 -0.000732175 -0.000203985 11 1 -0.000232447 -0.000054273 0.000060220 12 1 -0.000058717 0.000024336 0.000168642 13 1 -0.000139071 -0.000195795 0.000091689 14 6 -0.000002306 -0.001236016 -0.000326069 15 1 -0.000146387 -0.000155901 0.000390961 16 1 0.000483104 -0.000231652 0.000178116 17 1 -0.000086242 -0.000122185 0.000081374 18 8 -0.001158314 0.002750987 -0.006546942 19 8 0.001199241 -0.002759494 0.006571318 20 1 -0.000492871 0.001437996 -0.001945659 21 8 0.002817532 0.000038917 -0.000819450 22 1 -0.001753224 0.000694010 0.000560047 ------------------------------------------------------------------- Cartesian Forces: Max 0.006571318 RMS 0.001475145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005054490 RMS 0.000926508 Search for a local minimum. Step number 2 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.79D-03 DEPred=-1.88D-03 R= 9.49D-01 TightC=F SS= 1.41D+00 RLast= 1.70D-01 DXNew= 5.0454D-01 5.1010D-01 Trust test= 9.49D-01 RLast= 1.70D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00325 0.00345 0.00349 0.00848 Eigenvalues --- 0.00902 0.01018 0.01111 0.01991 0.03716 Eigenvalues --- 0.04102 0.05444 0.05568 0.05593 0.05663 Eigenvalues --- 0.05717 0.05750 0.06916 0.07153 0.07338 Eigenvalues --- 0.09989 0.13267 0.15608 0.15871 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16556 0.16856 Eigenvalues --- 0.22199 0.23892 0.24434 0.24841 0.27100 Eigenvalues --- 0.29267 0.30140 0.31930 0.33033 0.33316 Eigenvalues --- 0.33611 0.33772 0.33972 0.34087 0.34099 Eigenvalues --- 0.34156 0.34158 0.34184 0.34301 0.34436 Eigenvalues --- 0.36031 0.38602 0.50035 0.51510 0.52641 RFO step: Lambda=-4.52482486D-04 EMin= 2.35754494D-03 Quartic linear search produced a step of -0.03876. Iteration 1 RMS(Cart)= 0.03133440 RMS(Int)= 0.00046654 Iteration 2 RMS(Cart)= 0.00055258 RMS(Int)= 0.00000495 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000490 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05759 -0.00008 0.00041 -0.00201 -0.00160 2.05599 R2 2.06060 -0.00013 0.00044 -0.00229 -0.00185 2.05875 R3 2.05969 0.00010 0.00044 -0.00166 -0.00122 2.05847 R4 2.87132 0.00144 0.00089 0.00085 0.00174 2.87306 R5 2.92527 0.00162 0.00120 0.00060 0.00181 2.92707 R6 2.87140 0.00146 0.00091 0.00085 0.00176 2.87315 R7 2.71890 -0.00008 0.00093 -0.00427 -0.00333 2.71557 R8 2.06316 -0.00007 0.00042 -0.00200 -0.00158 2.06158 R9 2.06936 -0.00010 0.00043 -0.00213 -0.00170 2.06765 R10 2.80076 0.00170 0.00085 0.00125 0.00209 2.80286 R11 2.79639 0.00121 0.00073 0.00030 0.00103 2.79741 R12 2.58081 0.00045 0.00085 -0.00285 -0.00199 2.57882 R13 2.07757 0.00006 0.00051 -0.00206 -0.00155 2.07602 R14 2.05938 -0.00011 0.00044 -0.00224 -0.00180 2.05758 R15 2.06546 0.00004 0.00046 -0.00191 -0.00144 2.06401 R16 2.05943 -0.00005 0.00043 -0.00202 -0.00158 2.05784 R17 2.05684 -0.00035 0.00037 -0.00258 -0.00221 2.05463 R18 2.05898 0.00000 0.00043 -0.00189 -0.00146 2.05752 R19 2.73340 -0.00369 0.00198 -0.01864 -0.01666 2.71674 R20 1.81672 -0.00062 0.00088 -0.00496 -0.00408 1.81264 R21 1.82258 -0.00121 0.00080 -0.00572 -0.00492 1.81766 A1 1.89000 -0.00024 -0.00013 -0.00129 -0.00142 1.88858 A2 1.90055 -0.00019 -0.00018 0.00031 0.00012 1.90067 A3 1.93087 0.00024 0.00015 0.00089 0.00104 1.93191 A4 1.89379 -0.00023 -0.00016 -0.00090 -0.00106 1.89273 A5 1.92197 0.00014 0.00019 -0.00035 -0.00015 1.92181 A6 1.92582 0.00026 0.00011 0.00127 0.00138 1.92720 A7 1.93189 -0.00002 0.00008 -0.00287 -0.00279 1.92911 A8 1.95119 -0.00080 -0.00009 -0.00468 -0.00477 1.94642 A9 1.92247 0.00040 -0.00004 0.00267 0.00264 1.92510 A10 1.94477 0.00065 0.00043 0.00182 0.00224 1.94701 A11 1.93380 -0.00058 -0.00022 -0.00249 -0.00272 1.93108 A12 1.77452 0.00038 -0.00020 0.00625 0.00605 1.78057 A13 1.85866 -0.00025 0.00010 0.00170 0.00179 1.86045 A14 1.87524 -0.00020 -0.00038 -0.00051 -0.00089 1.87435 A15 2.04130 0.00124 0.00061 0.00361 0.00420 2.04550 A16 1.85999 -0.00002 -0.00025 -0.00234 -0.00259 1.85740 A17 1.89985 -0.00010 0.00008 0.00302 0.00308 1.90293 A18 1.92000 -0.00075 -0.00022 -0.00580 -0.00602 1.91397 A19 2.19066 -0.00045 0.00033 -0.00265 -0.00233 2.18833 A20 2.07823 0.00002 -0.00001 0.00067 0.00066 2.07889 A21 1.98925 0.00044 -0.00020 0.00315 0.00296 1.99220 A22 1.96499 0.00020 0.00031 -0.00022 0.00009 1.96508 A23 1.93485 0.00007 0.00013 -0.00006 0.00007 1.93492 A24 1.93009 0.00029 0.00006 0.00149 0.00154 1.93163 A25 1.88014 -0.00016 -0.00011 -0.00051 -0.00062 1.87952 A26 1.85942 -0.00028 -0.00025 -0.00068 -0.00093 1.85849 A27 1.89107 -0.00016 -0.00017 -0.00008 -0.00025 1.89083 A28 1.90621 0.00056 0.00011 0.00352 0.00363 1.90984 A29 1.93187 0.00037 0.00026 0.00097 0.00123 1.93309 A30 1.93099 0.00003 0.00009 -0.00071 -0.00062 1.93037 A31 1.89845 -0.00036 -0.00009 -0.00084 -0.00093 1.89751 A32 1.89378 -0.00028 -0.00018 -0.00066 -0.00084 1.89293 A33 1.90186 -0.00034 -0.00020 -0.00233 -0.00253 1.89934 A34 1.88063 0.00505 0.00040 0.01767 0.01806 1.89870 A35 1.72605 0.00434 0.00018 0.02522 0.02539 1.75145 A36 1.90168 0.00281 0.00058 0.01427 0.01485 1.91653 D1 1.05317 -0.00032 -0.00023 -0.00747 -0.00771 1.04546 D2 -3.05079 -0.00008 0.00033 -0.01071 -0.01037 -3.06116 D3 -1.09148 0.00017 0.00002 -0.00419 -0.00417 -1.09565 D4 -1.03551 -0.00026 -0.00028 -0.00621 -0.00650 -1.04201 D5 1.14372 -0.00002 0.00027 -0.00944 -0.00916 1.13456 D6 3.10303 0.00023 -0.00004 -0.00293 -0.00296 3.10007 D7 -3.12568 -0.00023 -0.00028 -0.00568 -0.00597 -3.13164 D8 -0.94645 0.00001 0.00028 -0.00891 -0.00863 -0.95508 D9 1.01286 0.00026 -0.00004 -0.00240 -0.00243 1.01043 D10 1.12799 -0.00036 0.00087 0.02250 0.02336 1.15135 D11 -0.85955 -0.00013 0.00129 0.02460 0.02589 -0.83366 D12 -3.02734 0.00013 0.00147 0.03017 0.03163 -2.99571 D13 -1.05487 0.00022 0.00060 0.02939 0.02999 -1.02488 D14 -3.04241 0.00045 0.00102 0.03150 0.03252 -3.00989 D15 1.07298 0.00071 0.00120 0.03706 0.03827 1.11124 D16 -3.01713 -0.00027 0.00073 0.02219 0.02292 -2.99421 D17 1.27851 -0.00004 0.00115 0.02430 0.02545 1.30396 D18 -0.88929 0.00022 0.00133 0.02986 0.03120 -0.85809 D19 -1.06299 0.00012 -0.00024 -0.01330 -0.01354 -1.07653 D20 3.13048 -0.00002 -0.00036 -0.01510 -0.01546 3.11503 D21 1.02043 0.00015 -0.00034 -0.01234 -0.01268 1.00775 D22 1.10906 -0.00002 0.00013 -0.01920 -0.01908 1.08998 D23 -0.98065 -0.00016 0.00001 -0.02100 -0.02100 -1.00164 D24 -3.09071 0.00000 0.00003 -0.01824 -0.01822 -3.10893 D25 -3.11339 -0.00020 -0.00005 -0.01783 -0.01787 -3.13125 D26 1.08009 -0.00034 -0.00017 -0.01962 -0.01978 1.06030 D27 -1.02997 -0.00017 -0.00015 -0.01686 -0.01700 -1.04698 D28 1.19322 0.00042 0.00064 0.02253 0.02316 1.21638 D29 -0.95032 0.00057 0.00071 0.02603 0.02674 -0.92358 D30 -3.01892 -0.00012 0.00042 0.02162 0.02205 -2.99687 D31 -1.63175 -0.00012 -0.00136 0.00654 0.00518 -1.62657 D32 1.25622 0.00003 -0.00075 0.01286 0.01210 1.26832 D33 0.47451 0.00033 -0.00072 0.01371 0.01299 0.48750 D34 -2.92071 0.00047 -0.00012 0.02003 0.01991 -2.90079 D35 2.50652 -0.00017 -0.00111 0.00937 0.00826 2.51478 D36 -0.88870 -0.00003 -0.00050 0.01569 0.01519 -0.87352 D37 1.67936 0.00011 0.00033 0.00863 0.00896 1.68832 D38 -0.42818 0.00012 0.00016 0.00948 0.00965 -0.41853 D39 -2.52605 0.00008 0.00026 0.00864 0.00889 -2.51715 D40 -1.21986 0.00001 -0.00027 0.00286 0.00259 -1.21727 D41 2.95579 0.00002 -0.00043 0.00371 0.00328 2.95906 D42 0.85792 -0.00001 -0.00034 0.00286 0.00252 0.86044 D43 -0.08653 0.00013 -0.00028 0.00396 0.00367 -0.08286 D44 2.82964 0.00014 0.00032 0.00880 0.00913 2.83877 D45 -2.47764 0.00014 -0.00313 0.05678 0.05365 -2.42398 Item Value Threshold Converged? Maximum Force 0.005054 0.000450 NO RMS Force 0.000927 0.000300 NO Maximum Displacement 0.111631 0.001800 NO RMS Displacement 0.031398 0.001200 NO Predicted change in Energy=-2.341190D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.398276 0.190373 -1.431503 2 6 0 2.204364 -0.671123 -0.795945 3 1 0 2.127805 -1.552660 -1.431488 4 1 0 3.046648 -0.806644 -0.118628 5 6 0 0.917060 -0.479900 -0.009964 6 6 0 -0.284613 -0.301204 -0.970831 7 1 0 -0.405453 -1.248539 -1.498190 8 1 0 0.005952 0.437261 -1.724103 9 6 0 -1.583254 0.085595 -0.367651 10 6 0 -2.644897 -0.854504 0.057197 11 1 0 -2.603156 -1.080702 1.131430 12 1 0 -2.567087 -1.796903 -0.482592 13 1 0 -3.633607 -0.430723 -0.132085 14 6 0 0.685676 -1.621127 0.967635 15 1 0 0.589038 -2.555673 0.417064 16 1 0 -0.223395 -1.458611 1.541505 17 1 0 1.524265 -1.711791 1.656124 18 8 0 1.033770 0.649565 0.870779 19 8 0 1.063897 1.850883 0.081648 20 1 0 1.741863 2.345366 0.546328 21 8 0 -1.747528 1.359008 0.094644 22 1 0 -0.918468 1.841375 0.022762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087985 0.000000 3 H 1.763893 1.089442 0.000000 4 H 1.771459 1.089296 1.767601 0.000000 5 C 2.159639 1.520356 2.153473 2.157247 0.000000 6 C 2.766182 2.522386 2.756466 3.475488 1.548940 7 H 3.152113 2.763640 2.552320 3.743723 2.134166 8 H 2.422764 2.631161 2.923639 3.656594 2.146992 9 C 4.122540 3.886142 4.193755 4.721662 2.588299 10 C 5.361119 4.927150 5.047998 5.694461 3.582230 11 H 5.761821 5.195649 5.401230 5.792930 3.749088 12 H 5.431807 4.912465 4.796047 5.712013 3.754617 13 H 6.201440 5.880510 6.011743 6.690837 4.552570 14 C 3.459826 2.513789 2.800039 2.723516 1.520407 15 H 3.772441 2.762643 2.605951 3.063644 2.144478 16 H 4.293144 3.460899 3.791526 3.724820 2.159992 17 H 3.730357 2.749211 3.150068 2.507326 2.159190 18 O 2.715371 2.427442 3.368552 2.674164 1.437019 19 O 2.612946 2.903678 3.873704 3.321725 2.337200 20 H 2.997780 3.333888 4.388088 3.475600 2.995312 21 O 4.569740 4.531228 5.081840 5.264946 3.239221 22 H 3.980136 4.090844 4.786867 4.770130 2.959485 6 7 8 9 10 6 C 0.000000 7 H 1.090942 0.000000 8 H 1.094155 1.749918 0.000000 9 C 1.483208 2.108375 2.118774 0.000000 10 C 2.633234 2.754923 3.445096 1.480328 0.000000 11 H 3.225331 3.431176 4.155204 2.155851 1.098583 12 H 2.772215 2.450469 3.626756 2.127190 1.088826 13 H 3.454856 3.599450 4.066239 2.127445 1.092229 14 C 2.537973 2.722072 3.456073 3.137504 3.536852 15 H 2.787858 2.523055 3.725888 3.508693 3.671759 16 H 2.766798 3.052379 3.783005 2.806896 2.903754 17 H 3.487504 3.726675 4.283647 4.121036 4.546803 18 O 2.456344 3.359491 2.799089 2.949675 4.056689 19 O 2.749121 3.776413 2.525532 3.213334 4.590737 20 H 3.662337 4.659096 3.436439 4.122903 5.451796 21 O 2.455944 3.337302 2.689266 1.364655 2.388788 22 H 2.445331 3.481961 2.424382 1.917583 3.201485 11 12 13 14 15 11 H 0.000000 12 H 1.766157 0.000000 13 H 1.755213 1.768267 0.000000 14 C 3.336960 3.565742 4.613312 0.000000 15 H 3.588309 3.368417 4.758961 1.088964 0.000000 16 H 2.444226 3.115172 3.935353 1.087266 1.768604 17 H 4.208227 4.617413 5.607358 1.088792 1.766934 18 O 4.035962 4.558836 4.894605 2.299260 3.267598 19 O 4.810770 5.177716 5.226657 3.603176 4.444742 20 H 5.564124 6.064991 6.087905 4.126270 5.036457 21 O 2.785535 3.311291 2.609949 3.945098 4.570364 22 H 3.550473 4.026213 3.543782 3.931283 4.664985 16 17 18 19 20 16 H 0.000000 17 H 1.769619 0.000000 18 O 2.544552 2.536406 0.000000 19 O 3.839408 3.922187 1.437637 0.000000 20 H 4.395778 4.211831 1.866121 0.959208 0.000000 21 O 3.515020 4.751068 2.973434 2.854159 3.654145 22 H 3.698597 4.610835 2.439421 1.983262 2.757805 21 22 21 O 0.000000 22 H 0.961866 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.402107 0.192849 1.434937 2 6 0 -2.208608 -0.669723 0.800714 3 1 0 -2.131603 -1.550177 1.437704 4 1 0 -3.051347 -0.806412 0.124199 5 6 0 -0.921840 -0.479816 0.013539 6 6 0 0.280479 -0.299464 0.973287 7 1 0 0.401694 -1.245899 1.502175 8 1 0 -0.009589 0.440276 1.725498 9 6 0 1.578705 0.086332 0.368572 10 6 0 2.640078 -0.854471 -0.055395 11 1 0 2.597614 -1.082496 -1.129213 12 1 0 2.562650 -1.795951 0.486049 13 1 0 3.628907 -0.430351 0.132498 14 6 0 -0.691095 -1.622700 -0.962274 15 1 0 -0.594068 -2.556306 -0.410179 16 1 0 0.217584 -1.461145 -1.537034 17 1 0 -1.530148 -1.714549 -1.650040 18 8 0 -1.039166 0.648148 -0.869046 19 8 0 -1.068782 1.850805 -0.081939 20 1 0 -1.747072 2.344486 -0.547001 21 8 0 1.742643 1.358959 -0.096000 22 1 0 0.913622 1.841433 -0.024378 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1872728 1.3054353 1.0170872 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 515.8875946282 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 515.8729342650 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.91D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-p008.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999911 0.002237 -0.000892 0.013117 Ang= 1.53 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.035237996 A.U. after 14 cycles NFock= 14 Conv=0.25D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000200139 0.000507795 -0.000481024 2 6 0.000207335 -0.000061688 0.000075329 3 1 0.000080785 -0.000368235 -0.000419734 4 1 0.000460232 -0.000095000 0.000254969 5 6 0.000014199 0.000431504 0.000277537 6 6 -0.000031113 -0.000233021 -0.000287911 7 1 -0.000105709 -0.000323182 -0.000422520 8 1 0.000144566 0.000425841 -0.000361534 9 6 -0.000490129 0.000948043 0.000074441 10 6 0.000118529 -0.000039052 0.000113665 11 1 -0.000066603 -0.000104365 0.000567742 12 1 0.000075848 -0.000442651 -0.000229820 13 1 -0.000569056 0.000117552 -0.000062066 14 6 0.000080241 0.000258733 -0.000045138 15 1 -0.000009924 -0.000291590 -0.000253012 16 1 -0.000489081 0.000034678 0.000387740 17 1 0.000352945 -0.000115995 0.000474048 18 8 -0.000390164 0.001399084 -0.000176853 19 8 0.000074831 -0.002283351 -0.000025196 20 1 0.001027502 0.000727456 0.000450286 21 8 -0.001867944 -0.001120356 -0.000247624 22 1 0.001182574 0.000627800 0.000336676 ------------------------------------------------------------------- Cartesian Forces: Max 0.002283351 RMS 0.000566216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001641367 RMS 0.000551026 Search for a local minimum. Step number 3 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.54D-04 DEPred=-2.34D-04 R= 6.58D-01 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 8.4853D-01 4.1073D-01 Trust test= 6.58D-01 RLast= 1.37D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00265 0.00317 0.00348 0.00364 0.00820 Eigenvalues --- 0.00897 0.01101 0.01337 0.02044 0.03804 Eigenvalues --- 0.04090 0.05410 0.05565 0.05576 0.05659 Eigenvalues --- 0.05712 0.05731 0.06892 0.07150 0.07326 Eigenvalues --- 0.09980 0.12839 0.13392 0.15988 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16082 0.16627 0.16927 Eigenvalues --- 0.21522 0.23075 0.24641 0.26318 0.27543 Eigenvalues --- 0.29229 0.29465 0.31529 0.33025 0.33344 Eigenvalues --- 0.33629 0.33788 0.33982 0.34098 0.34115 Eigenvalues --- 0.34158 0.34170 0.34199 0.34331 0.34620 Eigenvalues --- 0.36763 0.38836 0.50034 0.52472 0.54190 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-8.28235541D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.73064 0.26936 Iteration 1 RMS(Cart)= 0.08303268 RMS(Int)= 0.00226355 Iteration 2 RMS(Cart)= 0.00318797 RMS(Int)= 0.00000673 Iteration 3 RMS(Cart)= 0.00000685 RMS(Int)= 0.00000506 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000506 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05599 0.00072 0.00043 -0.00154 -0.00111 2.05488 R2 2.05875 0.00054 0.00050 -0.00231 -0.00181 2.05694 R3 2.05847 0.00053 0.00033 -0.00150 -0.00117 2.05730 R4 2.87306 0.00110 -0.00047 0.00317 0.00270 2.87576 R5 2.92707 0.00155 -0.00049 0.00409 0.00361 2.93068 R6 2.87315 0.00046 -0.00047 0.00157 0.00109 2.87425 R7 2.71557 0.00008 0.00090 -0.00636 -0.00546 2.71011 R8 2.06158 0.00050 0.00043 -0.00198 -0.00156 2.06002 R9 2.06765 0.00057 0.00046 -0.00199 -0.00153 2.06612 R10 2.80286 0.00164 -0.00056 0.00460 0.00403 2.80689 R11 2.79741 0.00072 -0.00028 0.00139 0.00111 2.79852 R12 2.57882 -0.00034 0.00054 -0.00504 -0.00450 2.57432 R13 2.07602 0.00057 0.00042 -0.00195 -0.00153 2.07449 R14 2.05758 0.00050 0.00048 -0.00233 -0.00185 2.05574 R15 2.06401 0.00057 0.00039 -0.00173 -0.00134 2.06268 R16 2.05784 0.00038 0.00043 -0.00227 -0.00185 2.05600 R17 2.05463 0.00062 0.00060 -0.00249 -0.00189 2.05274 R18 2.05752 0.00058 0.00039 -0.00168 -0.00129 2.05623 R19 2.71674 -0.00151 0.00449 -0.02994 -0.02545 2.69129 R20 1.81264 0.00132 0.00110 -0.00562 -0.00452 1.80812 R21 1.81766 0.00131 0.00132 -0.00659 -0.00526 1.81240 A1 1.88858 -0.00017 0.00038 -0.00258 -0.00219 1.88639 A2 1.90067 -0.00009 -0.00003 0.00022 0.00018 1.90085 A3 1.93191 0.00009 -0.00028 0.00143 0.00115 1.93306 A4 1.89273 -0.00011 0.00028 -0.00148 -0.00119 1.89154 A5 1.92181 0.00018 0.00004 0.00014 0.00018 1.92199 A6 1.92720 0.00009 -0.00037 0.00211 0.00174 1.92894 A7 1.92911 0.00012 0.00075 -0.00352 -0.00278 1.92633 A8 1.94642 0.00032 0.00129 -0.00622 -0.00494 1.94148 A9 1.92510 -0.00062 -0.00071 -0.00004 -0.00074 1.92436 A10 1.94701 -0.00052 -0.00060 0.00027 -0.00036 1.94664 A11 1.93108 0.00062 0.00073 0.00150 0.00223 1.93330 A12 1.78057 0.00007 -0.00163 0.00894 0.00731 1.78788 A13 1.86045 -0.00017 -0.00048 -0.00046 -0.00093 1.85953 A14 1.87435 -0.00031 0.00024 0.00134 0.00157 1.87592 A15 2.04550 0.00100 -0.00113 0.00808 0.00694 2.05244 A16 1.85740 0.00007 0.00070 -0.00420 -0.00351 1.85389 A17 1.90293 -0.00075 -0.00083 -0.00227 -0.00310 1.89983 A18 1.91397 0.00009 0.00162 -0.00350 -0.00190 1.91208 A19 2.18833 -0.00079 0.00063 -0.00619 -0.00557 2.18276 A20 2.07889 0.00152 -0.00018 0.00538 0.00520 2.08409 A21 1.99220 -0.00074 -0.00080 0.00224 0.00144 1.99365 A22 1.96508 0.00006 -0.00002 -0.00031 -0.00033 1.96475 A23 1.93492 -0.00007 -0.00002 -0.00051 -0.00052 1.93439 A24 1.93163 0.00016 -0.00042 0.00275 0.00234 1.93397 A25 1.87952 -0.00001 0.00017 -0.00073 -0.00056 1.87895 A26 1.85849 -0.00011 0.00025 -0.00121 -0.00096 1.85753 A27 1.89083 -0.00004 0.00007 -0.00010 -0.00004 1.89079 A28 1.90984 -0.00015 -0.00098 0.00396 0.00298 1.91282 A29 1.93309 0.00010 -0.00033 0.00154 0.00121 1.93430 A30 1.93037 0.00021 0.00017 -0.00004 0.00013 1.93050 A31 1.89751 0.00001 0.00025 -0.00115 -0.00090 1.89661 A32 1.89293 -0.00002 0.00023 -0.00081 -0.00058 1.89235 A33 1.89934 -0.00015 0.00068 -0.00360 -0.00292 1.89641 A34 1.89870 -0.00135 -0.00487 0.01978 0.01491 1.91361 A35 1.75145 0.00026 -0.00684 0.03527 0.02843 1.77988 A36 1.91653 0.00022 -0.00400 0.01991 0.01591 1.93244 D1 1.04546 0.00026 0.00208 -0.00574 -0.00367 1.04180 D2 -3.06116 -0.00009 0.00279 -0.01253 -0.00974 -3.07090 D3 -1.09565 -0.00018 0.00112 -0.00521 -0.00409 -1.09974 D4 -1.04201 0.00030 0.00175 -0.00354 -0.00179 -1.04379 D5 1.13456 -0.00005 0.00247 -0.01033 -0.00786 1.12670 D6 3.10007 -0.00015 0.00080 -0.00301 -0.00221 3.09786 D7 -3.13164 0.00027 0.00161 -0.00313 -0.00153 -3.13317 D8 -0.95508 -0.00008 0.00232 -0.00992 -0.00760 -0.96268 D9 1.01043 -0.00017 0.00065 -0.00260 -0.00195 1.00848 D10 1.15135 -0.00014 -0.00629 -0.08252 -0.08881 1.06254 D11 -0.83366 0.00001 -0.00697 -0.07811 -0.08508 -0.91874 D12 -2.99571 -0.00058 -0.00852 -0.08038 -0.08891 -3.08462 D13 -1.02488 -0.00026 -0.00808 -0.07203 -0.08011 -1.10498 D14 -3.00989 -0.00012 -0.00876 -0.06762 -0.07637 -3.08626 D15 1.11124 -0.00071 -0.01031 -0.06989 -0.08020 1.03104 D16 -2.99421 -0.00042 -0.00617 -0.08397 -0.09014 -3.08435 D17 1.30396 -0.00027 -0.00686 -0.07956 -0.08641 1.21756 D18 -0.85809 -0.00086 -0.00840 -0.08183 -0.09024 -0.94832 D19 -1.07653 -0.00018 0.00365 -0.01753 -0.01389 -1.09042 D20 3.11503 -0.00016 0.00416 -0.01960 -0.01544 3.09959 D21 1.00775 -0.00018 0.00342 -0.01606 -0.01265 0.99510 D22 1.08998 -0.00017 0.00514 -0.02658 -0.02144 1.06855 D23 -1.00164 -0.00015 0.00566 -0.02864 -0.02298 -1.02463 D24 -3.10893 -0.00016 0.00491 -0.02510 -0.02019 -3.12912 D25 -3.13125 0.00036 0.00481 -0.01968 -0.01487 3.13706 D26 1.06030 0.00038 0.00533 -0.02174 -0.01641 1.04389 D27 -1.04698 0.00036 0.00458 -0.01821 -0.01362 -1.06060 D28 1.21638 -0.00092 -0.00624 -0.03527 -0.04151 1.17487 D29 -0.92358 -0.00108 -0.00720 -0.03179 -0.03898 -0.96257 D30 -2.99687 -0.00080 -0.00594 -0.03767 -0.04361 -3.04048 D31 -1.62657 0.00025 -0.00140 0.01570 0.01430 -1.61227 D32 1.26832 0.00013 -0.00326 0.02342 0.02017 1.28849 D33 0.48750 0.00012 -0.00350 0.01902 0.01551 0.50301 D34 -2.90079 0.00000 -0.00536 0.02674 0.02137 -2.87942 D35 2.51478 -0.00016 -0.00223 0.01073 0.00850 2.52328 D36 -0.87352 -0.00028 -0.00409 0.01845 0.01437 -0.85915 D37 1.68832 0.00011 -0.00241 0.01457 0.01215 1.70047 D38 -0.41853 0.00013 -0.00260 0.01607 0.01347 -0.40506 D39 -2.51715 0.00012 -0.00240 0.01472 0.01232 -2.50483 D40 -1.21727 -0.00006 -0.00070 0.00671 0.00602 -1.21125 D41 2.95906 -0.00003 -0.00088 0.00822 0.00734 2.96640 D42 0.86044 -0.00005 -0.00068 0.00686 0.00618 0.86663 D43 -0.08286 -0.00028 -0.00099 -0.00722 -0.00822 -0.09108 D44 2.83877 -0.00044 -0.00246 -0.00157 -0.00401 2.83475 D45 -2.42398 0.00029 -0.01445 0.14388 0.12943 -2.29455 Item Value Threshold Converged? Maximum Force 0.001641 0.000450 NO RMS Force 0.000551 0.000300 NO Maximum Displacement 0.403322 0.001800 NO RMS Displacement 0.082905 0.001200 NO Predicted change in Energy=-2.510018D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.400336 0.148905 -1.450862 2 6 0 2.187311 -0.691869 -0.795002 3 1 0 2.079721 -1.582461 -1.411499 4 1 0 3.031986 -0.838852 -0.124079 5 6 0 0.912042 -0.447256 -0.001478 6 6 0 -0.290953 -0.250414 -0.960222 7 1 0 -0.384819 -1.172623 -1.533873 8 1 0 -0.015933 0.528291 -1.676730 9 6 0 -1.607726 0.074090 -0.354374 10 6 0 -2.637944 -0.919927 0.024686 11 1 0 -2.604163 -1.175815 1.091683 12 1 0 -2.512641 -1.841417 -0.539736 13 1 0 -3.640030 -0.532639 -0.168319 14 6 0 0.656731 -1.570950 0.991257 15 1 0 0.512426 -2.506261 0.454523 16 1 0 -0.231515 -1.369076 1.583066 17 1 0 1.504040 -1.687647 1.663890 18 8 0 1.071139 0.691690 0.855383 19 8 0 1.187913 1.871650 0.066513 20 1 0 1.955292 2.293315 0.452286 21 8 0 -1.824314 1.322358 0.146332 22 1 0 -1.021741 1.846231 0.110693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087398 0.000000 3 H 1.761242 1.088484 0.000000 4 H 1.770593 1.088677 1.765563 0.000000 5 C 2.161282 1.521785 2.154142 2.159293 0.000000 6 C 2.764638 2.522692 2.756465 3.476683 1.550849 7 H 3.083896 2.718990 2.501380 3.711264 2.134535 8 H 2.456279 2.668431 2.986200 3.683697 2.149255 9 C 4.156013 3.896557 4.178390 4.734283 2.597223 10 C 5.357603 4.899692 4.975736 5.672461 3.581411 11 H 5.767532 5.172234 5.326354 5.775621 3.753597 12 H 5.378557 4.845221 4.681541 5.649850 3.736557 13 H 6.212523 5.863104 5.946695 6.679186 4.555928 14 C 3.458613 2.511211 2.792539 2.724294 1.520985 15 H 3.774202 2.767412 2.606119 3.076234 2.146423 16 H 4.293673 3.458979 3.788769 3.721011 2.160614 17 H 3.725312 2.739449 3.130574 2.500381 2.159278 18 O 2.716643 2.425665 3.365673 2.673355 1.434127 19 O 2.596198 2.883164 3.861441 3.283862 2.336247 20 H 2.901470 3.243592 4.302420 3.361836 2.967322 21 O 4.666443 4.586541 5.109433 5.322368 3.262058 22 H 4.126740 4.190496 4.867450 4.868007 3.002029 6 7 8 9 10 6 C 0.000000 7 H 1.090117 0.000000 8 H 1.093344 1.746309 0.000000 9 C 1.485343 2.107371 2.118662 0.000000 10 C 2.631854 2.751278 3.444865 1.480914 0.000000 11 H 3.227633 3.437883 4.155360 2.155511 1.097771 12 H 2.764777 2.441971 3.625165 2.126593 1.087849 13 H 3.452981 3.587578 4.066319 2.129083 1.091522 14 C 2.539722 2.760394 3.460845 3.105583 3.494706 15 H 2.781325 2.556826 3.745652 3.436215 3.553315 16 H 2.779073 3.126884 3.777929 2.780353 2.901927 17 H 3.489069 3.749497 4.287242 4.106117 4.520223 18 O 2.457494 3.362145 2.760439 3.003541 4.128518 19 O 2.782874 3.781841 2.508537 3.350219 4.736226 20 H 3.675779 4.629652 3.396137 4.274431 5.621885 21 O 2.459525 3.334690 2.687812 1.362273 2.388437 22 H 2.465123 3.496247 2.437928 1.923577 3.204862 11 12 13 14 15 11 H 0.000000 12 H 1.764350 0.000000 13 H 1.753368 1.766877 0.000000 14 C 3.286281 3.530158 4.569996 0.000000 15 H 3.448070 3.252938 4.639613 1.087987 0.000000 16 H 2.430692 3.151656 3.922365 1.086265 1.766423 17 H 4.179321 4.584031 5.581442 1.088111 1.765219 18 O 4.129316 4.605048 4.974139 2.304286 3.271046 19 O 4.971705 5.277168 5.398592 3.603998 4.446677 20 H 5.764748 6.167864 6.299111 4.112091 5.011766 21 O 2.782574 3.309675 2.614736 3.903936 4.495960 22 H 3.549530 4.030458 3.548565 3.907658 4.627751 16 17 18 19 20 16 H 0.000000 17 H 1.766401 0.000000 18 O 2.544246 2.549967 0.000000 19 O 3.849287 3.914095 1.424169 0.000000 20 H 4.412924 4.185650 1.873344 0.956814 0.000000 21 O 3.441661 4.737199 3.046989 3.062941 3.914306 22 H 3.623609 4.613056 2.503533 2.210242 3.029735 21 22 21 O 0.000000 22 H 0.959081 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.405380 0.017538 1.458380 2 6 0 -2.151691 -0.808057 0.797723 3 1 0 -2.000036 -1.695718 1.409162 4 1 0 -2.988551 -0.992645 0.126298 5 6 0 -0.890509 -0.496584 0.005112 6 6 0 0.301972 -0.246188 0.964499 7 1 0 0.441447 -1.165862 1.532921 8 1 0 -0.010545 0.514026 1.685478 9 6 0 1.600800 0.146069 0.359996 10 6 0 2.678408 -0.793942 -0.025031 11 1 0 2.656560 -1.045204 -1.093437 12 1 0 2.598939 -1.723625 0.534247 13 1 0 3.660361 -0.358927 0.169775 14 6 0 -0.580891 -1.600787 -0.994022 15 1 0 -0.390417 -2.530860 -0.462609 16 1 0 0.295969 -1.352163 -1.585016 17 1 0 -1.421872 -1.755245 -1.666985 18 8 0 -1.105979 0.637939 -0.845271 19 8 0 -1.280127 1.806293 -0.049735 20 1 0 -2.067564 2.191862 -0.432845 21 8 0 1.755416 1.406261 -0.133763 22 1 0 0.928075 1.889823 -0.094879 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1966697 1.2740433 0.9993934 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 513.9641453232 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 513.9494033487 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.92D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-p008.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999711 -0.004270 -0.001398 -0.023613 Ang= -2.75 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.034950735 A.U. after 14 cycles NFock= 14 Conv=0.34D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000236346 0.000883050 -0.000718263 2 6 -0.000527046 0.000146034 -0.000218275 3 1 0.000032457 -0.000927896 -0.000597544 4 1 0.000670340 -0.000003803 0.000732487 5 6 0.000165676 -0.000822209 -0.002518843 6 6 -0.000413957 0.000357644 0.000589973 7 1 -0.000321754 -0.000990766 -0.000472524 8 1 0.000746290 0.000861602 -0.000364596 9 6 0.002265268 -0.002164977 -0.001508861 10 6 0.000221082 0.000912569 0.000422997 11 1 -0.000003617 -0.000253643 0.000982035 12 1 0.000212445 -0.000790232 -0.000609337 13 1 -0.001025713 0.000350705 -0.000258116 14 6 0.000387456 0.001460133 0.000270605 15 1 -0.000238419 -0.000617367 -0.000842784 16 1 -0.001120277 0.000292787 0.000674613 17 1 0.000857543 -0.000069261 0.000588131 18 8 -0.000365772 -0.001689847 0.006356481 19 8 -0.005611842 0.001734496 -0.006502238 20 1 0.003541516 -0.000240389 0.002677062 21 8 -0.002633360 0.001370828 0.001967117 22 1 0.002925338 0.000200540 -0.000650118 ------------------------------------------------------------------- Cartesian Forces: Max 0.006502238 RMS 0.001735709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004326405 RMS 0.001222683 Search for a local minimum. Step number 4 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 4 3 DE= 2.87D-04 DEPred=-2.51D-04 R=-1.14D+00 Trust test=-1.14D+00 RLast= 3.08D-01 DXMaxT set to 2.52D-01 ITU= -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.73259. Iteration 1 RMS(Cart)= 0.06024112 RMS(Int)= 0.00121656 Iteration 2 RMS(Cart)= 0.00173887 RMS(Int)= 0.00000156 Iteration 3 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000104 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05488 0.00116 0.00081 0.00000 0.00081 2.05570 R2 2.05694 0.00109 0.00133 0.00000 0.00133 2.05826 R3 2.05730 0.00097 0.00086 0.00000 0.00086 2.05816 R4 2.87576 0.00075 -0.00198 0.00000 -0.00198 2.87378 R5 2.93068 -0.00161 -0.00264 0.00000 -0.00264 2.92804 R6 2.87425 -0.00032 -0.00080 0.00000 -0.00080 2.87344 R7 2.71011 0.00109 0.00400 0.00000 0.00400 2.71411 R8 2.06002 0.00112 0.00114 0.00000 0.00114 2.06116 R9 2.06612 0.00104 0.00112 0.00000 0.00112 2.06724 R10 2.80689 -0.00168 -0.00296 0.00000 -0.00296 2.80394 R11 2.79852 0.00041 -0.00081 0.00000 -0.00081 2.79771 R12 2.57432 0.00187 0.00330 0.00000 0.00330 2.57762 R13 2.07449 0.00101 0.00112 0.00000 0.00112 2.07561 R14 2.05574 0.00101 0.00135 0.00000 0.00135 2.05709 R15 2.06268 0.00111 0.00098 0.00000 0.00098 2.06366 R16 2.05600 0.00098 0.00135 0.00000 0.00135 2.05735 R17 2.05274 0.00134 0.00139 0.00000 0.00139 2.05413 R18 2.05623 0.00104 0.00094 0.00000 0.00094 2.05718 R19 2.69129 0.00319 0.01864 0.00000 0.01864 2.70993 R20 1.80812 0.00381 0.00331 0.00000 0.00331 1.81143 R21 1.81240 0.00258 0.00386 0.00000 0.00386 1.81626 A1 1.88639 -0.00006 0.00161 0.00000 0.00161 1.88799 A2 1.90085 0.00006 -0.00013 0.00000 -0.00013 1.90072 A3 1.93306 0.00004 -0.00084 0.00000 -0.00084 1.93221 A4 1.89154 0.00003 0.00087 0.00000 0.00087 1.89241 A5 1.92199 0.00023 -0.00013 0.00000 -0.00013 1.92186 A6 1.92894 -0.00031 -0.00128 0.00000 -0.00127 1.92767 A7 1.92633 -0.00029 0.00204 0.00000 0.00204 1.92837 A8 1.94148 0.00006 0.00362 0.00000 0.00362 1.94510 A9 1.92436 0.00123 0.00054 0.00000 0.00054 1.92490 A10 1.94664 0.00094 0.00026 0.00000 0.00027 1.94691 A11 1.93330 -0.00125 -0.00163 0.00000 -0.00163 1.93167 A12 1.78788 -0.00069 -0.00536 0.00000 -0.00536 1.78252 A13 1.85953 0.00158 0.00068 0.00000 0.00068 1.86020 A14 1.87592 0.00024 -0.00115 0.00000 -0.00115 1.87477 A15 2.05244 -0.00360 -0.00509 0.00000 -0.00509 2.04736 A16 1.85389 -0.00027 0.00257 0.00000 0.00257 1.85646 A17 1.89983 0.00134 0.00227 0.00000 0.00227 1.90210 A18 1.91208 0.00098 0.00139 0.00000 0.00139 1.91347 A19 2.18276 0.00223 0.00408 0.00000 0.00408 2.18684 A20 2.08409 -0.00285 -0.00381 0.00000 -0.00381 2.08028 A21 1.99365 0.00056 -0.00106 0.00000 -0.00106 1.99259 A22 1.96475 0.00011 0.00024 0.00000 0.00024 1.96499 A23 1.93439 -0.00024 0.00038 0.00000 0.00038 1.93478 A24 1.93397 0.00005 -0.00171 0.00000 -0.00171 1.93226 A25 1.87895 0.00006 0.00041 0.00000 0.00041 1.87937 A26 1.85753 0.00000 0.00070 0.00000 0.00070 1.85823 A27 1.89079 0.00003 0.00003 0.00000 0.00003 1.89081 A28 1.91282 -0.00058 -0.00218 0.00000 -0.00218 1.91064 A29 1.93430 0.00000 -0.00089 0.00000 -0.00089 1.93342 A30 1.93050 0.00002 -0.00009 0.00000 -0.00009 1.93040 A31 1.89661 0.00020 0.00066 0.00000 0.00066 1.89727 A32 1.89235 0.00029 0.00043 0.00000 0.00043 1.89278 A33 1.89641 0.00008 0.00214 0.00000 0.00214 1.89855 A34 1.91361 -0.00433 -0.01092 0.00000 -0.01092 1.90268 A35 1.77988 -0.00403 -0.02083 0.00000 -0.02083 1.75905 A36 1.93244 -0.00278 -0.01165 0.00000 -0.01165 1.92078 D1 1.04180 -0.00064 0.00269 0.00000 0.00269 1.04448 D2 -3.07090 0.00040 0.00713 0.00000 0.00713 -3.06377 D3 -1.09974 0.00031 0.00300 0.00000 0.00300 -1.09674 D4 -1.04379 -0.00074 0.00131 0.00000 0.00131 -1.04248 D5 1.12670 0.00030 0.00576 0.00000 0.00576 1.13245 D6 3.09786 0.00021 0.00162 0.00000 0.00162 3.09947 D7 -3.13317 -0.00074 0.00112 0.00000 0.00112 -3.13205 D8 -0.96268 0.00030 0.00557 0.00000 0.00557 -0.95711 D9 1.00848 0.00021 0.00143 0.00000 0.00143 1.00991 D10 1.06254 0.00042 0.06506 0.00000 0.06506 1.12760 D11 -0.91874 -0.00013 0.06233 0.00000 0.06233 -0.85641 D12 -3.08462 0.00100 0.06513 0.00000 0.06513 -3.01949 D13 -1.10498 -0.00012 0.05869 0.00000 0.05869 -1.04630 D14 -3.08626 -0.00067 0.05595 0.00000 0.05595 -3.03031 D15 1.03104 0.00046 0.05875 0.00000 0.05875 1.08980 D16 -3.08435 0.00092 0.06604 0.00000 0.06604 -3.01831 D17 1.21756 0.00037 0.06330 0.00000 0.06330 1.28086 D18 -0.94832 0.00150 0.06611 0.00000 0.06611 -0.88222 D19 -1.09042 0.00016 0.01018 0.00000 0.01018 -1.08025 D20 3.09959 0.00029 0.01131 0.00000 0.01131 3.11090 D21 0.99510 0.00017 0.00927 0.00000 0.00927 1.00436 D22 1.06855 0.00051 0.01570 0.00000 0.01570 1.08425 D23 -1.02463 0.00064 0.01684 0.00000 0.01684 -1.00779 D24 -3.12912 0.00052 0.01479 0.00000 0.01479 -3.11432 D25 3.13706 -0.00091 0.01089 0.00000 0.01089 -3.13523 D26 1.04389 -0.00078 0.01202 0.00000 0.01202 1.05591 D27 -1.06060 -0.00090 0.00998 0.00000 0.00998 -1.05062 D28 1.17487 0.00070 0.03041 0.00000 0.03041 1.20528 D29 -0.96257 0.00108 0.02856 0.00000 0.02856 -0.93401 D30 -3.04048 0.00094 0.03195 0.00000 0.03195 -3.00853 D31 -1.61227 -0.00090 -0.01048 0.00000 -0.01048 -1.62274 D32 1.28849 -0.00114 -0.01477 0.00000 -0.01477 1.27371 D33 0.50301 -0.00028 -0.01136 0.00000 -0.01136 0.49165 D34 -2.87942 -0.00052 -0.01566 0.00000 -0.01566 -2.89508 D35 2.52328 0.00069 -0.00623 0.00000 -0.00623 2.51705 D36 -0.85915 0.00045 -0.01053 0.00000 -0.01053 -0.86968 D37 1.70047 -0.00035 -0.00890 0.00000 -0.00890 1.69157 D38 -0.40506 -0.00034 -0.00987 0.00000 -0.00987 -0.41493 D39 -2.50483 -0.00025 -0.00902 0.00000 -0.00902 -2.51386 D40 -1.21125 0.00031 -0.00441 0.00000 -0.00441 -1.21566 D41 2.96640 0.00032 -0.00538 0.00000 -0.00538 2.96103 D42 0.86663 0.00042 -0.00453 0.00000 -0.00453 0.86209 D43 -0.09108 -0.00010 0.00602 0.00000 0.00603 -0.08506 D44 2.83475 -0.00003 0.00294 0.00000 0.00294 2.83769 D45 -2.29455 0.00087 -0.09482 0.00000 -0.09482 -2.38937 Item Value Threshold Converged? Maximum Force 0.004326 0.000450 NO RMS Force 0.001223 0.000300 NO Maximum Displacement 0.292224 0.001800 NO RMS Displacement 0.060607 0.001200 NO Predicted change in Energy=-2.968863D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.399252 0.179261 -1.436657 2 6 0 2.200034 -0.676791 -0.795676 3 1 0 2.115279 -1.560874 -1.426185 4 1 0 3.042888 -0.815362 -0.119953 5 6 0 0.915662 -0.471268 -0.007772 6 6 0 -0.286267 -0.287703 -0.968224 7 1 0 -0.399820 -1.228605 -1.508116 8 1 0 0.000284 0.461739 -1.711814 9 6 0 -1.589951 0.082459 -0.364080 10 6 0 -2.643383 -0.872381 0.048711 11 1 0 -2.603812 -1.106495 1.121106 12 1 0 -2.552795 -1.809447 -0.497801 13 1 0 -3.635869 -0.458386 -0.141373 14 6 0 0.677682 -1.607892 0.973839 15 1 0 0.568346 -2.542854 0.426880 16 1 0 -0.226076 -1.434780 1.552475 17 1 0 1.518651 -1.705448 1.658183 18 8 0 1.043583 0.660902 0.866657 19 8 0 1.097236 1.857076 0.077514 20 1 0 1.800654 2.333475 0.521472 21 8 0 -1.768315 1.349448 0.108644 22 1 0 -0.946105 1.843249 0.046305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087828 0.000000 3 H 1.763184 1.089186 0.000000 4 H 1.771228 1.089130 1.767056 0.000000 5 C 2.160079 1.520738 2.153652 2.157794 0.000000 6 C 2.765773 2.522470 2.756468 3.475811 1.549451 7 H 3.134006 2.751601 2.538274 3.734970 2.134264 8 H 2.431163 2.640921 2.940366 3.663666 2.147598 9 C 4.132013 3.889309 4.190148 4.725344 2.590688 10 C 5.361011 4.920359 5.029334 5.689057 3.582022 11 H 5.764197 5.189955 5.381911 5.788800 3.750276 12 H 5.418412 4.895000 4.765984 5.695845 3.749806 13 H 6.205404 5.876527 5.995158 6.688324 4.553509 14 C 3.459509 2.513103 2.798037 2.723726 1.520561 15 H 3.772916 2.763917 2.605981 3.067020 2.144999 16 H 4.293294 3.460399 3.790811 3.723817 2.160159 17 H 3.729024 2.746605 3.144868 2.505458 2.159213 18 O 2.715709 2.426964 3.367781 2.673944 1.436245 19 O 2.608260 2.898121 3.870388 3.311567 2.336970 20 H 2.972075 3.309998 4.365582 3.445250 2.988293 21 O 4.596293 4.546563 5.089988 5.280751 3.245350 22 H 4.019882 4.117976 4.809195 4.796657 2.970874 6 7 8 9 10 6 C 0.000000 7 H 1.090721 0.000000 8 H 1.093939 1.748954 0.000000 9 C 1.483779 2.108107 2.118747 0.000000 10 C 2.632869 2.753939 3.445040 1.480484 0.000000 11 H 3.225947 3.432972 4.155251 2.155760 1.098366 12 H 2.770226 2.448146 3.626338 2.127030 1.088565 13 H 3.454366 3.596280 4.066266 2.127884 1.092040 14 C 2.538446 2.732210 3.457596 3.128814 3.525098 15 H 2.786106 2.531562 3.731527 3.489432 3.639876 16 H 2.770077 3.072443 3.782010 2.799170 2.901891 17 H 3.487943 3.732741 4.284743 4.116985 4.539485 18 O 2.456653 3.360535 2.788665 2.963918 4.075992 19 O 2.758210 3.778468 2.520310 3.250423 4.630658 20 H 3.666744 4.652926 3.425243 4.165031 5.500044 21 O 2.456904 3.336622 2.688873 1.364018 2.388695 22 H 2.450635 3.485820 2.428004 1.919202 3.202406 11 12 13 14 15 11 H 0.000000 12 H 1.765674 0.000000 13 H 1.754719 1.767895 0.000000 14 C 3.322844 3.555606 4.601281 0.000000 15 H 3.550727 3.336832 4.726874 1.088703 0.000000 16 H 2.438746 3.123721 3.930541 1.086998 1.768021 17 H 4.200226 4.608227 5.600236 1.088610 1.766476 18 O 4.061025 4.571467 4.915913 2.300608 3.268534 19 O 4.854853 5.205488 5.273666 3.603529 4.445354 20 H 5.620701 6.095510 6.147327 4.123115 5.030519 21 O 2.784743 3.310862 2.611231 3.934124 4.550965 22 H 3.550237 4.027368 3.545078 3.925224 4.655782 16 17 18 19 20 16 H 0.000000 17 H 1.768758 0.000000 18 O 2.544457 2.540043 0.000000 19 O 3.842262 3.920164 1.434035 0.000000 20 H 4.401175 4.205299 1.868103 0.958568 0.000000 21 O 3.495007 4.747380 2.992566 2.910333 3.725088 22 H 3.678650 4.611554 2.455561 2.043627 2.830334 21 22 21 O 0.000000 22 H 0.961122 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.404597 0.144069 1.441425 2 6 0 -2.193876 -0.708967 0.800103 3 1 0 -2.096362 -1.591928 1.430339 4 1 0 -3.035166 -0.859134 0.124909 5 6 0 -0.913027 -0.485346 0.011392 6 6 0 0.286866 -0.285242 0.971086 7 1 0 0.413906 -1.224593 1.510672 8 1 0 -0.009623 0.459952 1.715049 9 6 0 1.584848 0.103228 0.366162 10 6 0 2.651232 -0.836714 -0.047564 11 1 0 2.614214 -1.071106 -1.119990 12 1 0 2.574104 -1.775081 0.498779 13 1 0 3.637968 -0.408946 0.141958 14 6 0 -0.659860 -1.618306 -0.970655 15 1 0 -0.537113 -2.551779 -0.423997 16 1 0 0.241005 -1.432456 -1.549851 17 1 0 -1.499843 -1.727435 -1.654461 18 8 0 -1.057330 0.645133 -0.862676 19 8 0 -1.127151 1.840256 -0.073205 20 1 0 -1.837449 2.306891 -0.516578 21 8 0 1.745188 1.372696 -0.106372 22 1 0 0.916205 1.854953 -0.043364 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1887092 1.2972965 1.0122592 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 515.3421414169 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 515.3274609953 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.92D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Lowest energy guess from the checkpoint file: "c5t-oh-avtz-15-p008.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.001145 -0.000399 -0.006702 Ang= -0.78 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999852 0.003124 0.001001 0.016914 Ang= 1.97 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.035300395 A.U. after 11 cycles NFock= 11 Conv=0.21D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000208062 0.000605239 -0.000537952 2 6 0.000000868 -0.000010152 -0.000021560 3 1 0.000074400 -0.000519443 -0.000473106 4 1 0.000509312 -0.000071593 0.000385101 5 6 0.000061654 0.000157346 -0.000466511 6 6 -0.000117579 -0.000062973 -0.000051683 7 1 -0.000159395 -0.000504652 -0.000424942 8 1 0.000299355 0.000535696 -0.000361173 9 6 0.000269239 0.000016581 -0.000359315 10 6 0.000145749 0.000232289 0.000193219 11 1 -0.000053203 -0.000141254 0.000676678 12 1 0.000110824 -0.000531856 -0.000329324 13 1 -0.000692824 0.000180071 -0.000113430 14 6 0.000146998 0.000579226 0.000038743 15 1 -0.000064562 -0.000379885 -0.000410090 16 1 -0.000651610 0.000096899 0.000465099 17 1 0.000485828 -0.000097831 0.000506174 18 8 -0.000311462 0.000546634 0.001579375 19 8 -0.001764491 -0.001332395 -0.001794136 20 1 0.001637523 0.000500736 0.001085150 21 8 -0.001775642 -0.000297815 0.000395390 22 1 0.001640956 0.000499133 0.000018295 ------------------------------------------------------------------- Cartesian Forces: Max 0.001794136 RMS 0.000649534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002265060 RMS 0.000470499 Search for a local minimum. Step number 5 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 4 3 5 ITU= 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00252 0.00346 0.00348 0.00409 0.00860 Eigenvalues --- 0.00894 0.01118 0.01811 0.02092 0.04071 Eigenvalues --- 0.04675 0.05488 0.05565 0.05573 0.05658 Eigenvalues --- 0.05704 0.05724 0.07150 0.07321 0.07659 Eigenvalues --- 0.10055 0.13341 0.14739 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16032 0.16230 0.16665 0.17160 Eigenvalues --- 0.22944 0.24345 0.25864 0.26193 0.29019 Eigenvalues --- 0.29355 0.30345 0.31653 0.33023 0.33617 Eigenvalues --- 0.33689 0.33800 0.33987 0.34099 0.34139 Eigenvalues --- 0.34160 0.34180 0.34267 0.34376 0.34930 Eigenvalues --- 0.37463 0.40022 0.49959 0.52519 0.53078 RFO step: Lambda=-1.33782936D-04 EMin= 2.51582908D-03 Quartic linear search produced a step of -0.00978. Iteration 1 RMS(Cart)= 0.02764353 RMS(Int)= 0.00137034 Iteration 2 RMS(Cart)= 0.00133390 RMS(Int)= 0.00000317 Iteration 3 RMS(Cart)= 0.00000206 RMS(Int)= 0.00000291 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05570 0.00083 0.00000 0.00222 0.00222 2.05792 R2 2.05826 0.00069 0.00000 0.00182 0.00183 2.06009 R3 2.05816 0.00064 0.00000 0.00183 0.00183 2.05999 R4 2.87378 0.00100 -0.00001 0.00419 0.00419 2.87797 R5 2.92804 0.00047 -0.00001 0.00281 0.00280 2.93084 R6 2.87344 0.00025 0.00000 0.00180 0.00179 2.87524 R7 2.71411 0.00026 0.00001 0.00067 0.00068 2.71479 R8 2.06116 0.00066 0.00000 0.00180 0.00180 2.06297 R9 2.06724 0.00069 0.00000 0.00187 0.00188 2.06912 R10 2.80394 0.00050 -0.00001 0.00239 0.00238 2.80632 R11 2.79771 0.00063 0.00000 0.00250 0.00249 2.80020 R12 2.57762 0.00035 0.00001 0.00090 0.00091 2.57853 R13 2.07561 0.00069 0.00000 0.00200 0.00200 2.07761 R14 2.05709 0.00063 0.00000 0.00167 0.00168 2.05877 R15 2.06366 0.00072 0.00000 0.00202 0.00203 2.06568 R16 2.05735 0.00054 0.00000 0.00147 0.00147 2.05882 R17 2.05413 0.00081 0.00000 0.00200 0.00200 2.05613 R18 2.05718 0.00070 0.00000 0.00193 0.00193 2.05910 R19 2.70993 -0.00031 0.00007 -0.00280 -0.00273 2.70721 R20 1.81143 0.00195 0.00001 0.00329 0.00330 1.81473 R21 1.81626 0.00166 0.00001 0.00249 0.00250 1.81876 A1 1.88799 -0.00014 0.00001 -0.00115 -0.00115 1.88685 A2 1.90072 -0.00005 0.00000 -0.00051 -0.00051 1.90021 A3 1.93221 0.00008 0.00000 0.00074 0.00074 1.93295 A4 1.89241 -0.00007 0.00000 -0.00065 -0.00065 1.89176 A5 1.92186 0.00020 0.00000 0.00134 0.00134 1.92320 A6 1.92767 -0.00003 0.00000 0.00017 0.00016 1.92783 A7 1.92837 -0.00003 0.00001 0.00046 0.00047 1.92883 A8 1.94510 0.00016 0.00001 0.00146 0.00147 1.94658 A9 1.92490 0.00009 0.00000 0.00081 0.00082 1.92572 A10 1.94691 0.00007 0.00000 0.00173 0.00173 1.94864 A11 1.93167 -0.00013 -0.00001 -0.00341 -0.00342 1.92826 A12 1.78252 -0.00017 -0.00002 -0.00123 -0.00125 1.78127 A13 1.86020 0.00045 0.00000 0.00398 0.00398 1.86419 A14 1.87477 -0.00004 0.00000 -0.00252 -0.00253 1.87224 A15 2.04736 -0.00072 -0.00002 -0.00206 -0.00208 2.04527 A16 1.85646 -0.00008 0.00001 0.00007 0.00008 1.85654 A17 1.90210 0.00009 0.00001 0.00174 0.00174 1.90384 A18 1.91347 0.00034 0.00000 -0.00095 -0.00095 1.91252 A19 2.18684 0.00030 0.00001 0.00020 0.00020 2.18704 A20 2.08028 -0.00016 -0.00001 -0.00128 -0.00130 2.07898 A21 1.99259 -0.00016 0.00000 -0.00089 -0.00091 1.99168 A22 1.96499 0.00008 0.00000 0.00074 0.00074 1.96573 A23 1.93478 -0.00012 0.00000 -0.00070 -0.00070 1.93407 A24 1.93226 0.00014 -0.00001 0.00123 0.00122 1.93348 A25 1.87937 0.00001 0.00000 -0.00024 -0.00024 1.87913 A26 1.85823 -0.00009 0.00000 -0.00071 -0.00071 1.85752 A27 1.89081 -0.00002 0.00000 -0.00038 -0.00038 1.89044 A28 1.91064 -0.00026 -0.00001 -0.00087 -0.00088 1.90976 A29 1.93342 0.00008 0.00000 0.00088 0.00088 1.93429 A30 1.93040 0.00015 0.00000 0.00098 0.00098 1.93138 A31 1.89727 0.00006 0.00000 -0.00025 -0.00025 1.89702 A32 1.89278 0.00006 0.00000 0.00013 0.00014 1.89291 A33 1.89855 -0.00009 0.00001 -0.00091 -0.00090 1.89766 A34 1.90268 -0.00227 -0.00004 -0.00429 -0.00432 1.89836 A35 1.75905 -0.00089 -0.00007 0.00005 -0.00003 1.75902 A36 1.92078 -0.00061 -0.00004 -0.00017 -0.00021 1.92058 D1 1.04448 -0.00010 0.00001 -0.00474 -0.00473 1.03976 D2 -3.06377 0.00009 0.00003 -0.00109 -0.00107 -3.06483 D3 -1.09674 0.00003 0.00001 -0.00129 -0.00128 -1.09802 D4 -1.04248 -0.00010 0.00000 -0.00463 -0.00462 -1.04711 D5 1.13245 0.00009 0.00002 -0.00099 -0.00097 1.13149 D6 3.09947 0.00002 0.00001 -0.00118 -0.00118 3.09830 D7 -3.13205 -0.00012 0.00000 -0.00478 -0.00477 -3.13682 D8 -0.95711 0.00007 0.00002 -0.00114 -0.00112 -0.95823 D9 1.00991 0.00001 0.00001 -0.00133 -0.00132 1.00858 D10 1.12760 0.00007 0.00023 -0.01149 -0.01126 1.11634 D11 -0.85641 -0.00004 0.00022 -0.01228 -0.01206 -0.86847 D12 -3.01949 0.00006 0.00023 -0.00742 -0.00719 -3.02668 D13 -1.04630 -0.00017 0.00021 -0.01498 -0.01478 -1.06107 D14 -3.03031 -0.00028 0.00020 -0.01578 -0.01558 -3.04589 D15 1.08980 -0.00018 0.00021 -0.01092 -0.01071 1.07909 D16 -3.01831 0.00007 0.00024 -0.01247 -0.01223 -3.03055 D17 1.28086 -0.00004 0.00023 -0.01326 -0.01303 1.26782 D18 -0.88222 0.00006 0.00024 -0.00840 -0.00817 -0.89039 D19 -1.08025 -0.00004 0.00004 -0.00576 -0.00572 -1.08597 D20 3.11090 0.00001 0.00004 -0.00544 -0.00540 3.10550 D21 1.00436 -0.00003 0.00003 -0.00553 -0.00550 0.99886 D22 1.08425 0.00009 0.00006 -0.00279 -0.00273 1.08152 D23 -1.00779 0.00014 0.00006 -0.00247 -0.00241 -1.01020 D24 -3.11432 0.00010 0.00005 -0.00256 -0.00251 -3.11684 D25 -3.13523 -0.00012 0.00004 -0.00668 -0.00664 3.14132 D26 1.05591 -0.00007 0.00004 -0.00636 -0.00632 1.04960 D27 -1.05062 -0.00011 0.00004 -0.00645 -0.00642 -1.05704 D28 1.20528 -0.00021 0.00011 -0.00871 -0.00860 1.19668 D29 -0.93401 -0.00014 0.00010 -0.00754 -0.00743 -0.94144 D30 -3.00853 -0.00007 0.00011 -0.00732 -0.00721 -3.01574 D31 -1.62274 -0.00017 -0.00004 -0.00550 -0.00554 -1.62828 D32 1.27371 -0.00031 -0.00005 -0.01574 -0.01579 1.25792 D33 0.49165 0.00000 -0.00004 -0.00026 -0.00030 0.49135 D34 -2.89508 -0.00015 -0.00006 -0.01050 -0.01056 -2.90563 D35 2.51705 0.00014 -0.00002 0.00028 0.00025 2.51731 D36 -0.86968 -0.00001 -0.00004 -0.00997 -0.01000 -0.87968 D37 1.69157 -0.00006 -0.00003 -0.00057 -0.00061 1.69097 D38 -0.41493 -0.00004 -0.00004 -0.00028 -0.00031 -0.41524 D39 -2.51386 -0.00002 -0.00003 -0.00015 -0.00018 -2.51404 D40 -1.21566 0.00009 -0.00002 0.00928 0.00926 -1.20640 D41 2.96103 0.00011 -0.00002 0.00957 0.00955 2.97058 D42 0.86209 0.00012 -0.00002 0.00970 0.00968 0.87178 D43 -0.08506 -0.00020 0.00002 -0.00516 -0.00514 -0.09020 D44 2.83769 -0.00027 0.00001 -0.01414 -0.01413 2.82356 D45 -2.38937 0.00041 -0.00034 0.13179 0.13145 -2.25793 Item Value Threshold Converged? Maximum Force 0.002265 0.000450 NO RMS Force 0.000470 0.000300 NO Maximum Displacement 0.150486 0.001800 NO RMS Displacement 0.027834 0.001200 NO Predicted change in Energy=-6.849354D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.398849 0.186478 -1.434022 2 6 0 2.200099 -0.668493 -0.789464 3 1 0 2.120601 -1.555555 -1.418143 4 1 0 3.042872 -0.802151 -0.111093 5 6 0 0.911628 -0.463881 -0.003738 6 6 0 -0.289456 -0.280410 -0.967650 7 1 0 -0.397393 -1.216265 -1.519268 8 1 0 -0.003638 0.479605 -1.702199 9 6 0 -1.596665 0.079660 -0.361930 10 6 0 -2.649626 -0.883263 0.037816 11 1 0 -2.612226 -1.130660 1.108391 12 1 0 -2.554923 -1.814185 -0.520145 13 1 0 -3.644219 -0.470215 -0.149465 14 6 0 0.672364 -1.598253 0.981628 15 1 0 0.560280 -2.534531 0.435927 16 1 0 -0.231133 -1.422536 1.561872 17 1 0 1.514257 -1.696716 1.666330 18 8 0 1.033805 0.670846 0.868791 19 8 0 1.097046 1.859974 0.072365 20 1 0 1.876271 2.282468 0.441838 21 8 0 -1.773896 1.337850 0.135464 22 1 0 -0.947740 1.829558 0.090830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089005 0.000000 3 H 1.764186 1.090154 0.000000 4 H 1.772652 1.090100 1.768214 0.000000 5 C 2.163447 1.522954 2.157291 2.160590 0.000000 6 C 2.768117 2.525915 2.763569 3.479987 1.550932 7 H 3.129524 2.753113 2.542762 3.740303 2.139263 8 H 2.435114 2.647200 2.955495 3.668206 2.147707 9 C 4.138227 3.893320 4.196139 4.729250 2.591384 10 C 5.366354 4.924465 5.032580 5.695023 3.586104 11 H 5.771446 5.193643 5.381781 5.794410 3.754860 12 H 5.420117 4.898508 4.767999 5.703230 3.755925 13 H 6.212889 5.882599 6.001721 6.695433 4.558181 14 C 3.464301 2.516982 2.803232 2.728942 1.521510 15 H 3.779012 2.769962 2.613536 3.076301 2.145773 16 H 4.298967 3.465293 3.798531 3.728646 2.162420 17 H 3.733779 2.749282 3.146673 2.509212 2.161521 18 O 2.720461 2.429791 3.371654 2.676984 1.436607 19 O 2.600862 2.890090 3.864597 3.302545 2.332482 20 H 2.860964 3.213898 4.271960 3.343884 2.944742 21 O 4.604426 4.546817 5.094369 5.276518 3.236920 22 H 4.027970 4.113887 4.811518 4.784521 2.953990 6 7 8 9 10 6 C 0.000000 7 H 1.091676 0.000000 8 H 1.094933 1.750566 0.000000 9 C 1.485039 2.111186 2.119909 0.000000 10 C 2.635298 2.758252 3.447654 1.481804 0.000000 11 H 3.229261 3.437645 4.158979 2.158259 1.099425 12 H 2.772195 2.451671 3.628744 2.128365 1.089452 13 H 3.458306 3.602059 4.070254 2.130723 1.093113 14 C 2.541947 2.746775 3.460838 3.125545 3.526700 15 H 2.788036 2.545142 3.738262 3.481808 3.631623 16 H 2.776029 3.092509 3.784714 2.796835 2.909068 17 H 3.492442 3.746101 4.288049 4.116696 4.544413 18 O 2.455285 3.363382 2.779001 2.963705 4.083312 19 O 2.754135 3.772252 2.503198 3.257945 4.643715 20 H 3.639420 4.610490 3.373613 4.190429 5.537945 21 O 2.457476 3.340120 2.692101 1.364498 2.389515 22 H 2.450649 3.488888 2.434883 1.920479 3.202909 11 12 13 14 15 11 H 0.000000 12 H 1.767093 0.000000 13 H 1.755960 1.769244 0.000000 14 C 3.320128 3.566136 4.602687 0.000000 15 H 3.533817 3.337284 4.720371 1.089481 0.000000 16 H 2.441402 3.144548 3.935066 1.088057 1.769356 17 H 4.202330 4.620897 5.604577 1.089631 1.768021 18 O 4.073865 4.580774 4.921663 2.300475 3.268951 19 O 4.876058 5.214152 5.287587 3.600895 4.442068 20 H 5.678058 6.110929 6.196992 4.098873 4.993530 21 O 2.782612 3.312877 2.616944 3.914190 4.531445 22 H 3.545256 4.029044 3.552140 3.894631 4.630172 16 17 18 19 20 16 H 0.000000 17 H 1.769879 0.000000 18 O 2.542180 2.544062 0.000000 19 O 3.841557 3.919800 1.432591 0.000000 20 H 4.407118 4.179036 1.867984 0.960314 0.000000 21 O 3.469076 4.729069 2.977557 2.918716 3.782841 22 H 3.640550 4.580200 2.423707 2.045095 2.881557 21 22 21 O 0.000000 22 H 0.962446 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.410643 0.124360 1.438932 2 6 0 -2.190926 -0.725036 0.793810 3 1 0 -2.090319 -1.610417 1.421834 4 1 0 -3.029860 -0.878503 0.114874 5 6 0 -0.907369 -0.488682 0.008949 6 6 0 0.288417 -0.276975 0.973660 7 1 0 0.418675 -1.210386 1.524600 8 1 0 -0.016093 0.475314 1.708651 9 6 0 1.586850 0.115102 0.368937 10 6 0 2.663011 -0.821743 -0.030991 11 1 0 2.632172 -1.069117 -1.101781 12 1 0 2.590566 -1.755130 0.526185 13 1 0 3.647220 -0.384902 0.157157 14 6 0 -0.640210 -1.616144 -0.977179 15 1 0 -0.505793 -2.549872 -0.432154 16 1 0 0.259077 -1.418154 -1.556792 17 1 0 -1.479113 -1.734400 -1.662418 18 8 0 -1.056505 0.643455 -0.862754 19 8 0 -1.148918 1.830067 -0.065427 20 1 0 -1.937944 2.233880 -0.434993 21 8 0 1.733848 1.377609 -0.127370 22 1 0 0.896014 1.849148 -0.082800 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1963163 1.2940092 1.0123596 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 515.3000710033 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 515.2853627099 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.95D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-p008.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000143 0.000492 -0.004134 Ang= 0.48 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.035339074 A.U. after 14 cycles NFock= 14 Conv=0.27D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000080206 0.000018564 -0.000158881 2 6 -0.000298215 0.000032447 0.000285811 3 1 -0.000009240 0.000023997 0.000001390 4 1 0.000026357 -0.000046346 0.000102570 5 6 -0.000297525 -0.001046121 -0.000378022 6 6 0.000092460 -0.000100105 -0.000183515 7 1 -0.000089363 -0.000032432 0.000150890 8 1 0.000067503 -0.000045200 0.000061259 9 6 0.000263512 -0.000365790 -0.000091833 10 6 0.000098802 0.000069805 0.000092374 11 1 0.000064771 0.000081088 0.000015101 12 1 0.000022177 -0.000019746 -0.000059396 13 1 0.000000180 0.000008425 -0.000048407 14 6 0.000197326 0.000125657 -0.000254814 15 1 -0.000044346 -0.000048874 -0.000049520 16 1 -0.000105098 0.000110305 -0.000034435 17 1 0.000036466 0.000022427 0.000005021 18 8 -0.000013881 0.000392971 -0.000063399 19 8 0.000344356 0.000067718 0.000579240 20 1 0.000100251 0.000528871 -0.000082089 21 8 -0.000245730 0.000163794 0.000224857 22 1 -0.000130557 0.000058547 -0.000114201 ------------------------------------------------------------------- Cartesian Forces: Max 0.001046121 RMS 0.000217716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001622708 RMS 0.000256138 Search for a local minimum. Step number 6 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 3 5 6 DE= -3.87D-05 DEPred=-6.85D-05 R= 5.65D-01 TightC=F SS= 1.41D+00 RLast= 1.42D-01 DXNew= 4.2426D-01 4.2674D-01 Trust test= 5.65D-01 RLast= 1.42D-01 DXMaxT set to 4.24D-01 ITU= 1 0 -1 1 1 0 Eigenvalues --- 0.00269 0.00347 0.00357 0.00413 0.00887 Eigenvalues --- 0.00915 0.01111 0.01710 0.02112 0.04051 Eigenvalues --- 0.04660 0.05470 0.05560 0.05572 0.05650 Eigenvalues --- 0.05712 0.05845 0.07146 0.07317 0.07543 Eigenvalues --- 0.10051 0.13266 0.15269 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16119 0.16604 0.16864 0.17284 Eigenvalues --- 0.22583 0.24529 0.26287 0.26455 0.29228 Eigenvalues --- 0.30030 0.30463 0.32907 0.33292 0.33654 Eigenvalues --- 0.33699 0.33832 0.34000 0.34023 0.34136 Eigenvalues --- 0.34154 0.34177 0.34300 0.34335 0.34427 Eigenvalues --- 0.37446 0.42365 0.50038 0.52390 0.52676 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.24575591D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.71054 0.28946 Iteration 1 RMS(Cart)= 0.01113196 RMS(Int)= 0.00009182 Iteration 2 RMS(Cart)= 0.00009997 RMS(Int)= 0.00000095 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05792 0.00009 -0.00064 0.00104 0.00040 2.05832 R2 2.06009 -0.00002 -0.00053 0.00066 0.00013 2.06022 R3 2.05999 0.00009 -0.00053 0.00085 0.00032 2.06031 R4 2.87797 -0.00043 -0.00121 0.00042 -0.00079 2.87717 R5 2.93084 -0.00016 -0.00081 0.00000 -0.00081 2.93003 R6 2.87524 -0.00038 -0.00052 -0.00054 -0.00106 2.87418 R7 2.71479 0.00108 -0.00020 0.00195 0.00176 2.71655 R8 2.06297 -0.00004 -0.00052 0.00061 0.00009 2.06306 R9 2.06912 -0.00005 -0.00054 0.00060 0.00006 2.06918 R10 2.80632 -0.00006 -0.00069 0.00029 -0.00040 2.80592 R11 2.80020 -0.00023 -0.00072 0.00030 -0.00042 2.79978 R12 2.57853 0.00030 -0.00026 0.00062 0.00036 2.57888 R13 2.07761 0.00000 -0.00058 0.00073 0.00015 2.07776 R14 2.05877 0.00005 -0.00049 0.00072 0.00023 2.05900 R15 2.06568 0.00001 -0.00059 0.00079 0.00020 2.06589 R16 2.05882 0.00007 -0.00043 0.00068 0.00026 2.05908 R17 2.05613 0.00009 -0.00058 0.00098 0.00040 2.05653 R18 2.05910 0.00003 -0.00056 0.00078 0.00022 2.05933 R19 2.70721 0.00024 0.00079 -0.00079 0.00000 2.70721 R20 1.81473 0.00028 -0.00096 0.00163 0.00068 1.81541 R21 1.81876 -0.00008 -0.00072 0.00085 0.00013 1.81889 A1 1.88685 -0.00003 0.00033 -0.00079 -0.00045 1.88639 A2 1.90021 0.00010 0.00015 0.00060 0.00075 1.90096 A3 1.93295 -0.00001 -0.00021 0.00022 0.00001 1.93296 A4 1.89176 0.00003 0.00019 -0.00015 0.00004 1.89180 A5 1.92320 -0.00002 -0.00039 0.00027 -0.00012 1.92308 A6 1.92783 -0.00006 -0.00005 -0.00017 -0.00022 1.92761 A7 1.92883 -0.00002 -0.00014 0.00026 0.00012 1.92896 A8 1.94658 0.00011 -0.00043 0.00034 -0.00009 1.94649 A9 1.92572 -0.00011 -0.00024 0.00068 0.00044 1.92616 A10 1.94864 -0.00022 -0.00050 -0.00064 -0.00114 1.94750 A11 1.92826 0.00033 0.00099 0.00071 0.00170 1.92996 A12 1.78127 -0.00009 0.00036 -0.00142 -0.00106 1.78022 A13 1.86419 -0.00012 -0.00115 0.00044 -0.00072 1.86347 A14 1.87224 0.00005 0.00073 0.00008 0.00081 1.87306 A15 2.04527 0.00003 0.00060 -0.00188 -0.00128 2.04400 A16 1.85654 0.00006 -0.00002 0.00098 0.00095 1.85749 A17 1.90384 -0.00010 -0.00051 -0.00048 -0.00099 1.90285 A18 1.91252 0.00009 0.00028 0.00112 0.00140 1.91392 A19 2.18704 -0.00031 -0.00006 -0.00048 -0.00053 2.18651 A20 2.07898 0.00061 0.00038 0.00059 0.00097 2.07995 A21 1.99168 -0.00030 0.00026 -0.00104 -0.00078 1.99091 A22 1.96573 -0.00013 -0.00021 -0.00031 -0.00053 1.96520 A23 1.93407 -0.00002 0.00020 -0.00047 -0.00027 1.93380 A24 1.93348 -0.00001 -0.00035 0.00039 0.00004 1.93351 A25 1.87913 0.00009 0.00007 0.00037 0.00044 1.87957 A26 1.85752 0.00007 0.00021 0.00012 0.00033 1.85785 A27 1.89044 0.00001 0.00011 -0.00007 0.00004 1.89048 A28 1.90976 0.00002 0.00025 -0.00047 -0.00021 1.90955 A29 1.93429 -0.00019 -0.00025 -0.00066 -0.00091 1.93338 A30 1.93138 0.00000 -0.00028 0.00048 0.00020 1.93158 A31 1.89702 0.00005 0.00007 -0.00001 0.00006 1.89708 A32 1.89291 0.00003 -0.00004 0.00055 0.00051 1.89342 A33 1.89766 0.00009 0.00026 0.00013 0.00039 1.89804 A34 1.89836 0.00162 0.00125 0.00160 0.00285 1.90121 A35 1.75902 0.00080 0.00001 0.00211 0.00211 1.76113 A36 1.92058 0.00011 0.00006 -0.00060 -0.00054 1.92003 D1 1.03976 0.00012 0.00137 -0.00473 -0.00336 1.03640 D2 -3.06483 -0.00010 0.00031 -0.00512 -0.00481 -3.06964 D3 -1.09802 -0.00021 0.00037 -0.00626 -0.00589 -1.10391 D4 -1.04711 0.00018 0.00134 -0.00406 -0.00272 -1.04983 D5 1.13149 -0.00004 0.00028 -0.00445 -0.00417 1.12731 D6 3.09830 -0.00015 0.00034 -0.00559 -0.00525 3.09305 D7 -3.13682 0.00019 0.00138 -0.00394 -0.00255 -3.13938 D8 -0.95823 -0.00002 0.00032 -0.00433 -0.00401 -0.96224 D9 1.00858 -0.00014 0.00038 -0.00547 -0.00509 1.00350 D10 1.11634 0.00005 0.00326 0.00294 0.00620 1.12255 D11 -0.86847 0.00001 0.00349 0.00158 0.00507 -0.86340 D12 -3.02668 -0.00017 0.00208 0.00136 0.00345 -3.02323 D13 -1.06107 0.00008 0.00428 0.00278 0.00706 -1.05402 D14 -3.04589 0.00004 0.00451 0.00141 0.00592 -3.03997 D15 1.07909 -0.00014 0.00310 0.00120 0.00430 1.08339 D16 -3.03055 0.00012 0.00354 0.00446 0.00800 -3.02255 D17 1.26782 0.00008 0.00377 0.00309 0.00686 1.27469 D18 -0.89039 -0.00010 0.00236 0.00288 0.00524 -0.88514 D19 -1.08597 -0.00004 0.00166 -0.00280 -0.00114 -1.08711 D20 3.10550 0.00000 0.00156 -0.00207 -0.00051 3.10499 D21 0.99886 0.00001 0.00159 -0.00212 -0.00052 0.99834 D22 1.08152 -0.00015 0.00079 -0.00269 -0.00190 1.07962 D23 -1.01020 -0.00011 0.00070 -0.00196 -0.00126 -1.01146 D24 -3.11684 -0.00010 0.00073 -0.00200 -0.00128 -3.11811 D25 3.14132 0.00009 0.00192 -0.00295 -0.00102 3.14029 D26 1.04960 0.00013 0.00183 -0.00222 -0.00039 1.04921 D27 -1.05704 0.00014 0.00186 -0.00226 -0.00040 -1.05745 D28 1.19668 -0.00011 0.00249 -0.00776 -0.00527 1.19140 D29 -0.94144 -0.00024 0.00215 -0.00903 -0.00688 -0.94832 D30 -3.01574 -0.00009 0.00209 -0.00784 -0.00575 -3.02149 D31 -1.62828 0.00026 0.00160 0.00819 0.00979 -1.61849 D32 1.25792 0.00023 0.00457 0.00347 0.00804 1.26596 D33 0.49135 0.00004 0.00009 0.00703 0.00711 0.49846 D34 -2.90563 0.00001 0.00306 0.00230 0.00536 -2.90028 D35 2.51731 0.00010 -0.00007 0.00855 0.00848 2.52579 D36 -0.87968 0.00007 0.00290 0.00383 0.00673 -0.87295 D37 1.69097 0.00006 0.00018 0.00059 0.00076 1.69173 D38 -0.41524 0.00005 0.00009 0.00066 0.00075 -0.41449 D39 -2.51404 0.00006 0.00005 0.00080 0.00085 -2.51319 D40 -1.20640 -0.00003 -0.00268 0.00490 0.00222 -1.20418 D41 2.97058 -0.00004 -0.00277 0.00497 0.00220 2.97278 D42 0.87178 -0.00003 -0.00280 0.00511 0.00230 0.87408 D43 -0.09020 0.00016 0.00149 0.00265 0.00414 -0.08606 D44 2.82356 0.00011 0.00409 -0.00152 0.00257 2.82613 D45 -2.25793 -0.00025 -0.03805 0.01032 -0.02773 -2.28566 Item Value Threshold Converged? Maximum Force 0.001623 0.000450 NO RMS Force 0.000256 0.000300 YES Maximum Displacement 0.060042 0.001800 NO RMS Displacement 0.011130 0.001200 NO Predicted change in Energy=-1.610709D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.396937 0.185759 -1.436708 2 6 0 2.199699 -0.668558 -0.790464 3 1 0 2.122680 -1.556813 -1.417886 4 1 0 3.042023 -0.799500 -0.110736 5 6 0 0.910324 -0.465669 -0.006588 6 6 0 -0.289348 -0.282426 -0.971612 7 1 0 -0.399240 -1.220478 -1.519192 8 1 0 -0.002041 0.474574 -1.708738 9 6 0 -1.595616 0.080446 -0.366054 10 6 0 -2.644403 -0.881462 0.046084 11 1 0 -2.603376 -1.117138 1.119247 12 1 0 -2.547681 -1.817879 -0.502498 13 1 0 -3.640854 -0.473640 -0.143374 14 6 0 0.669765 -1.601693 0.975690 15 1 0 0.557496 -2.536670 0.427532 16 1 0 -0.234694 -1.426146 1.554888 17 1 0 1.510837 -1.701996 1.661323 18 8 0 1.031041 0.667061 0.870258 19 8 0 1.103502 1.860307 0.080807 20 1 0 1.866514 2.292059 0.473611 21 8 0 -1.775254 1.342425 0.121297 22 1 0 -0.951155 1.836763 0.067248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089216 0.000000 3 H 1.764123 1.090224 0.000000 4 H 1.773435 1.090268 1.768433 0.000000 5 C 2.163242 1.522535 2.156888 2.160192 0.000000 6 C 2.766160 2.525326 2.764255 3.479441 1.550504 7 H 3.130960 2.755022 2.546265 3.742093 2.138379 8 H 2.431565 2.645304 2.953907 3.666497 2.147971 9 C 4.134957 3.891728 4.196748 4.727281 2.589825 10 C 5.362158 4.920413 5.032334 5.689178 3.579350 11 H 5.764857 5.188232 5.382004 5.786560 3.746733 12 H 5.416323 4.893003 4.766378 5.695205 3.745957 13 H 6.209866 5.879522 6.001331 6.690896 4.553241 14 C 3.463780 2.516096 2.800390 2.729733 1.520951 15 H 3.777638 2.769510 2.610649 3.079020 2.145226 16 H 4.298065 3.464229 3.796271 3.728788 2.161432 17 H 3.734513 2.748415 3.142763 2.509825 2.161261 18 O 2.723860 2.430563 3.372373 2.675294 1.437536 19 O 2.603831 2.890660 3.868011 3.296836 2.335619 20 H 2.892605 3.236379 4.296184 3.358723 2.958032 21 O 4.601351 4.547044 5.095935 5.277105 3.240045 22 H 4.024601 4.115845 4.813568 4.788218 2.961714 6 7 8 9 10 6 C 0.000000 7 H 1.091725 0.000000 8 H 1.094965 1.751256 0.000000 9 C 1.484827 2.110319 2.120759 0.000000 10 C 2.634546 2.757857 3.449683 1.481581 0.000000 11 H 3.228492 3.439514 4.159085 2.157755 1.099502 12 H 2.770875 2.450785 3.631891 2.128071 1.089575 13 H 3.457619 3.599820 4.073136 2.130633 1.093219 14 C 2.540148 2.740900 3.459532 3.124391 3.516619 15 H 2.785026 2.537211 3.734209 3.480656 3.624552 16 H 2.773857 3.085342 3.783928 2.794985 2.894799 17 H 3.491159 3.741113 4.287606 4.115508 4.533022 18 O 2.457120 3.364221 2.784875 2.961741 4.072601 19 O 2.763859 3.782785 2.518918 3.263866 4.643845 20 H 3.655732 4.630639 3.399617 4.193161 5.531942 21 O 2.458150 3.339624 2.691928 1.364687 2.388881 22 H 2.451158 3.488283 2.431152 1.920345 3.202544 11 12 13 14 15 11 H 0.000000 12 H 1.767540 0.000000 13 H 1.756321 1.769457 0.000000 14 C 3.311926 3.547356 4.594153 0.000000 15 H 3.533363 3.320202 4.712555 1.089616 0.000000 16 H 2.428152 3.120288 3.923427 1.088271 1.769678 17 H 4.190782 4.600773 5.595150 1.089750 1.768552 18 O 4.056396 4.568002 4.914800 2.299757 3.268661 19 O 4.866670 5.215403 5.292115 3.601998 4.444293 20 H 5.658567 6.109786 6.193614 4.104338 5.003226 21 O 2.780493 3.312595 2.616984 3.921216 4.536836 22 H 3.544301 4.028636 3.552014 3.908404 4.640339 16 17 18 19 20 16 H 0.000000 17 H 1.770396 0.000000 18 O 2.540142 2.543309 0.000000 19 O 3.842454 3.918412 1.432591 0.000000 20 H 4.405596 4.182062 1.869748 0.960672 0.000000 21 O 3.477570 4.736937 2.982005 2.925248 3.780000 22 H 3.656905 4.596226 2.437648 2.054836 2.882998 21 22 21 O 0.000000 22 H 0.962513 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.407474 0.126278 1.441818 2 6 0 -2.190622 -0.722534 0.794605 3 1 0 -2.093202 -1.609501 1.421013 4 1 0 -3.029697 -0.872040 0.114689 5 6 0 -0.906240 -0.489139 0.011022 6 6 0 0.288880 -0.279453 0.976311 7 1 0 0.420312 -1.215356 1.522822 8 1 0 -0.015780 0.469892 1.714290 9 6 0 1.586466 0.114067 0.371230 10 6 0 2.657113 -0.822988 -0.041960 11 1 0 2.621540 -1.058315 -1.115395 12 1 0 2.581947 -1.762010 0.505545 13 1 0 3.643915 -0.392567 0.148011 14 6 0 -0.639591 -1.618203 -0.972545 15 1 0 -0.505854 -2.550977 -0.425453 16 1 0 0.260603 -1.421232 -1.551499 17 1 0 -1.478118 -1.737042 -1.658331 18 8 0 -1.052965 0.641518 -0.864532 19 8 0 -1.152872 1.831875 -0.073718 20 1 0 -1.925606 2.246410 -0.466063 21 8 0 1.737036 1.380402 -0.114667 22 1 0 0.901782 1.855588 -0.060090 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1924436 1.2952321 1.0124147 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 515.2146772384 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 515.1999593399 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.94D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-p008.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000059 0.000104 0.000269 Ang= -0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.035353602 A.U. after 13 cycles NFock= 13 Conv=0.21D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000015564 -0.000058747 0.000025663 2 6 -0.000076185 0.000146153 0.000117665 3 1 -0.000031442 0.000022147 0.000041404 4 1 -0.000039428 0.000001500 -0.000020971 5 6 0.000094264 -0.000343076 -0.000207276 6 6 0.000071332 0.000120896 0.000016360 7 1 -0.000002618 0.000052796 0.000018827 8 1 -0.000029519 0.000004651 0.000053498 9 6 0.000016789 -0.000112094 -0.000157941 10 6 -0.000010231 -0.000041313 0.000064936 11 1 0.000000160 0.000063030 -0.000062238 12 1 -0.000005895 0.000024656 0.000020750 13 1 0.000047363 -0.000027254 -0.000011029 14 6 0.000064104 -0.000019182 0.000061338 15 1 -0.000022337 0.000014144 0.000032399 16 1 0.000069250 -0.000009844 -0.000036559 17 1 -0.000053000 0.000004112 -0.000049422 18 8 0.000075581 0.000068546 0.000144796 19 8 -0.000010593 0.000048572 -0.000097738 20 1 -0.000105779 -0.000069452 -0.000045530 21 8 0.000024560 0.000130723 0.000048233 22 1 -0.000060810 -0.000020963 0.000042835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343076 RMS 0.000078989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000360511 RMS 0.000065039 Search for a local minimum. Step number 7 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 3 5 6 7 DE= -1.45D-05 DEPred=-1.61D-05 R= 9.02D-01 TightC=F SS= 1.41D+00 RLast= 4.25D-02 DXNew= 7.1352D-01 1.2762D-01 Trust test= 9.02D-01 RLast= 4.25D-02 DXMaxT set to 4.24D-01 ITU= 1 1 0 -1 1 1 0 Eigenvalues --- 0.00272 0.00348 0.00354 0.00442 0.00808 Eigenvalues --- 0.00905 0.01113 0.01830 0.02120 0.04049 Eigenvalues --- 0.04784 0.05441 0.05555 0.05563 0.05653 Eigenvalues --- 0.05705 0.06123 0.07155 0.07320 0.07627 Eigenvalues --- 0.10042 0.13255 0.14888 0.15990 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16028 0.16075 0.16508 0.16940 0.17898 Eigenvalues --- 0.23216 0.24454 0.26278 0.27292 0.29409 Eigenvalues --- 0.29767 0.30364 0.33036 0.33545 0.33641 Eigenvalues --- 0.33795 0.33910 0.34030 0.34131 0.34146 Eigenvalues --- 0.34156 0.34254 0.34341 0.34457 0.34731 Eigenvalues --- 0.37629 0.43399 0.49661 0.52666 0.53098 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-9.65652226D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.79917 0.13463 0.06620 Iteration 1 RMS(Cart)= 0.00255746 RMS(Int)= 0.00000298 Iteration 2 RMS(Cart)= 0.00000479 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05832 -0.00007 -0.00023 0.00016 -0.00007 2.05825 R2 2.06022 -0.00004 -0.00015 0.00010 -0.00005 2.06018 R3 2.06031 -0.00004 -0.00019 0.00015 -0.00003 2.06027 R4 2.87717 -0.00024 -0.00012 -0.00059 -0.00071 2.87647 R5 2.93003 -0.00004 -0.00002 -0.00008 -0.00010 2.92993 R6 2.87418 0.00001 0.00009 -0.00018 -0.00008 2.87410 R7 2.71655 0.00003 -0.00040 0.00075 0.00035 2.71690 R8 2.06306 -0.00006 -0.00014 0.00004 -0.00010 2.06296 R9 2.06918 -0.00004 -0.00014 0.00007 -0.00006 2.06912 R10 2.80592 -0.00003 -0.00008 0.00006 -0.00001 2.80590 R11 2.79978 -0.00004 -0.00008 -0.00002 -0.00010 2.79968 R12 2.57888 0.00014 -0.00013 0.00042 0.00029 2.57918 R13 2.07776 -0.00007 -0.00016 0.00003 -0.00013 2.07762 R14 2.05900 -0.00003 -0.00016 0.00013 -0.00003 2.05897 R15 2.06589 -0.00005 -0.00017 0.00011 -0.00007 2.06582 R16 2.05908 -0.00003 -0.00015 0.00014 0.00000 2.05907 R17 2.05653 -0.00008 -0.00021 0.00011 -0.00010 2.05643 R18 2.05933 -0.00007 -0.00017 0.00006 -0.00012 2.05921 R19 2.70721 0.00005 0.00018 -0.00006 0.00012 2.70733 R20 1.81541 -0.00013 -0.00035 0.00028 -0.00007 1.81534 R21 1.81889 -0.00006 -0.00019 0.00015 -0.00004 1.81885 A1 1.88639 0.00002 0.00017 -0.00021 -0.00004 1.88635 A2 1.90096 0.00001 -0.00012 0.00037 0.00026 1.90122 A3 1.93296 0.00002 -0.00005 0.00022 0.00017 1.93313 A4 1.89180 0.00002 0.00003 -0.00002 0.00001 1.89182 A5 1.92308 -0.00006 -0.00006 -0.00034 -0.00040 1.92268 A6 1.92761 0.00000 0.00003 -0.00003 0.00000 1.92761 A7 1.92896 0.00001 -0.00006 0.00004 -0.00002 1.92894 A8 1.94649 -0.00007 -0.00008 0.00021 0.00013 1.94662 A9 1.92616 0.00002 -0.00014 -0.00028 -0.00042 1.92573 A10 1.94750 0.00012 0.00011 0.00071 0.00083 1.94833 A11 1.92996 -0.00013 -0.00012 -0.00074 -0.00086 1.92910 A12 1.78022 0.00005 0.00030 0.00003 0.00033 1.78055 A13 1.86347 -0.00002 -0.00012 0.00001 -0.00010 1.86336 A14 1.87306 -0.00003 0.00000 0.00001 0.00001 1.87307 A15 2.04400 0.00011 0.00039 -0.00002 0.00037 2.04437 A16 1.85749 0.00002 -0.00020 0.00035 0.00016 1.85765 A17 1.90285 -0.00003 0.00008 -0.00040 -0.00032 1.90254 A18 1.91392 -0.00006 -0.00022 0.00009 -0.00012 1.91380 A19 2.18651 0.00001 0.00009 -0.00026 -0.00016 2.18634 A20 2.07995 0.00007 -0.00011 0.00052 0.00042 2.08037 A21 1.99091 -0.00008 0.00022 -0.00072 -0.00050 1.99040 A22 1.96520 -0.00005 0.00006 -0.00037 -0.00031 1.96489 A23 1.93380 0.00002 0.00010 0.00002 0.00012 1.93393 A24 1.93351 0.00000 -0.00009 0.00005 -0.00004 1.93347 A25 1.87957 0.00003 -0.00007 0.00033 0.00026 1.87983 A26 1.85785 0.00001 -0.00002 0.00004 0.00002 1.85786 A27 1.89048 -0.00001 0.00002 -0.00005 -0.00003 1.89045 A28 1.90955 0.00004 0.00010 0.00008 0.00018 1.90973 A29 1.93338 -0.00001 0.00013 -0.00032 -0.00019 1.93319 A30 1.93158 0.00000 -0.00011 0.00015 0.00004 1.93163 A31 1.89708 -0.00002 0.00000 -0.00011 -0.00011 1.89697 A32 1.89342 -0.00001 -0.00011 0.00020 0.00008 1.89351 A33 1.89804 0.00000 -0.00002 0.00001 -0.00001 1.89804 A34 1.90121 -0.00036 -0.00029 -0.00048 -0.00076 1.90045 A35 1.76113 -0.00003 -0.00042 0.00069 0.00026 1.76140 A36 1.92003 0.00005 0.00012 0.00015 0.00027 1.92030 D1 1.03640 -0.00010 0.00099 -0.00330 -0.00232 1.03408 D2 -3.06964 0.00001 0.00104 -0.00220 -0.00116 -3.07080 D3 -1.10391 0.00005 0.00127 -0.00220 -0.00093 -1.10484 D4 -1.04983 -0.00009 0.00085 -0.00297 -0.00212 -1.05194 D5 1.12731 0.00002 0.00090 -0.00186 -0.00096 1.12636 D6 3.09305 0.00005 0.00113 -0.00186 -0.00073 3.09232 D7 -3.13938 -0.00008 0.00083 -0.00271 -0.00188 -3.14126 D8 -0.96224 0.00003 0.00088 -0.00160 -0.00072 -0.96296 D9 1.00350 0.00007 0.00111 -0.00160 -0.00049 1.00300 D10 1.12255 0.00001 -0.00050 -0.00154 -0.00204 1.12050 D11 -0.86340 0.00001 -0.00022 -0.00196 -0.00218 -0.86558 D12 -3.02323 0.00003 -0.00022 -0.00208 -0.00229 -3.02552 D13 -1.05402 0.00001 -0.00044 -0.00237 -0.00281 -1.05682 D14 -3.03997 0.00001 -0.00016 -0.00278 -0.00294 -3.04291 D15 1.08339 0.00003 -0.00015 -0.00290 -0.00305 1.08033 D16 -3.02255 -0.00004 -0.00080 -0.00238 -0.00318 -3.02573 D17 1.27469 -0.00005 -0.00052 -0.00280 -0.00331 1.27138 D18 -0.88514 -0.00003 -0.00051 -0.00291 -0.00343 -0.88857 D19 -1.08711 -0.00002 0.00061 -0.00296 -0.00235 -1.08946 D20 3.10499 -0.00002 0.00046 -0.00267 -0.00221 3.10278 D21 0.99834 -0.00001 0.00047 -0.00257 -0.00211 0.99623 D22 1.07962 0.00003 0.00056 -0.00222 -0.00166 1.07796 D23 -1.01146 0.00003 0.00041 -0.00193 -0.00152 -1.01298 D24 -3.11811 0.00004 0.00042 -0.00184 -0.00141 -3.11953 D25 3.14029 -0.00004 0.00064 -0.00275 -0.00210 3.13819 D26 1.04921 -0.00004 0.00050 -0.00246 -0.00196 1.04725 D27 -1.05745 -0.00003 0.00051 -0.00236 -0.00186 -1.05930 D28 1.19140 0.00007 0.00163 0.00239 0.00402 1.19543 D29 -0.94832 0.00014 0.00187 0.00304 0.00492 -0.94340 D30 -3.02149 0.00003 0.00163 0.00253 0.00417 -3.01732 D31 -1.61849 0.00001 -0.00160 0.00405 0.00245 -1.61604 D32 1.26596 -0.00002 -0.00057 0.00175 0.00118 1.26714 D33 0.49846 0.00003 -0.00141 0.00373 0.00232 0.50079 D34 -2.90028 0.00001 -0.00038 0.00143 0.00105 -2.89922 D35 2.52579 0.00001 -0.00172 0.00398 0.00226 2.52805 D36 -0.87295 -0.00001 -0.00069 0.00168 0.00099 -0.87196 D37 1.69173 0.00003 -0.00011 0.00164 0.00153 1.69326 D38 -0.41449 0.00001 -0.00013 0.00146 0.00133 -0.41316 D39 -2.51319 0.00001 -0.00016 0.00147 0.00131 -2.51188 D40 -1.20418 0.00003 -0.00106 0.00368 0.00262 -1.20157 D41 2.97278 0.00002 -0.00107 0.00349 0.00242 2.97520 D42 0.87408 0.00001 -0.00110 0.00351 0.00240 0.87649 D43 -0.08606 -0.00002 -0.00049 0.00022 -0.00027 -0.08633 D44 2.82613 -0.00003 0.00042 -0.00179 -0.00137 2.82476 D45 -2.28566 0.00000 -0.00313 -0.00096 -0.00409 -2.28975 Item Value Threshold Converged? Maximum Force 0.000361 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.007601 0.001800 NO RMS Displacement 0.002557 0.001200 NO Predicted change in Energy=-1.681036D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.397152 0.182954 -1.437634 2 6 0 2.199626 -0.670414 -0.790288 3 1 0 2.121694 -1.559324 -1.416626 4 1 0 3.041977 -0.801265 -0.110607 5 6 0 0.910812 -0.466216 -0.006557 6 6 0 -0.288440 -0.280413 -0.971532 7 1 0 -0.398282 -1.217150 -1.521268 8 1 0 -0.000759 0.478319 -1.706678 9 6 0 -1.595126 0.081049 -0.366052 10 6 0 -2.642891 -0.882112 0.045563 11 1 0 -2.602466 -1.116732 1.118907 12 1 0 -2.544359 -1.818740 -0.502311 13 1 0 -3.639692 -0.475817 -0.145131 14 6 0 0.669104 -1.601689 0.976009 15 1 0 0.553474 -2.536418 0.428131 16 1 0 -0.233948 -1.423804 1.556583 17 1 0 1.510944 -1.704064 1.660292 18 8 0 1.033116 0.667007 0.869736 19 8 0 1.101119 1.859636 0.078841 20 1 0 1.862574 2.294784 0.470825 21 8 0 -1.776068 1.342270 0.123207 22 1 0 -0.952403 1.837463 0.070728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089179 0.000000 3 H 1.764044 1.090199 0.000000 4 H 1.773552 1.090250 1.768406 0.000000 5 C 2.163010 1.522161 2.156250 2.159850 0.000000 6 C 2.764845 2.524960 2.764502 3.479103 1.550452 7 H 3.127577 2.753611 2.545253 3.741432 2.138218 8 H 2.430968 2.645950 2.956507 3.666473 2.147910 9 C 4.134847 3.891634 4.196342 4.727204 2.590069 10 C 5.360623 4.918682 5.029701 5.687588 3.578336 11 H 5.763789 5.186937 5.379824 5.785410 3.746059 12 H 5.412961 4.889476 4.761861 5.691735 3.743434 13 H 6.208706 5.878072 5.998688 6.689680 4.552623 14 C 3.463636 2.515865 2.799377 2.729825 1.520907 15 H 3.778255 2.770620 2.610968 3.081176 2.145316 16 H 4.297638 3.463767 3.795706 3.728105 2.161217 17 H 3.734080 2.747373 3.140285 2.509023 2.161207 18 O 2.723758 2.430046 3.371795 2.674401 1.437722 19 O 2.605889 2.891930 3.868758 3.298972 2.335187 20 H 2.896172 3.239817 4.299275 3.363714 2.959201 21 O 4.603911 4.548792 5.097341 5.278539 3.241416 22 H 4.028905 4.118991 4.816686 4.790704 2.963863 6 7 8 9 10 6 C 0.000000 7 H 1.091673 0.000000 8 H 1.094931 1.751290 0.000000 9 C 1.484820 2.110043 2.120638 0.000000 10 C 2.634381 2.757803 3.449925 1.481526 0.000000 11 H 3.228635 3.440790 4.158966 2.157433 1.099431 12 H 2.770521 2.450680 3.632751 2.128100 1.089562 13 H 3.457168 3.598620 4.073160 2.130529 1.093184 14 C 2.540783 2.742914 3.460052 3.124016 3.514660 15 H 2.785217 2.538989 3.735402 3.478268 3.619370 16 H 2.775189 3.089155 3.784352 2.795338 2.894757 17 H 3.491570 3.742266 4.287719 4.115869 4.531810 18 O 2.456498 3.363903 2.782519 2.962799 4.073335 19 O 2.759342 3.778248 2.512021 3.260527 4.640679 20 H 3.652245 4.627481 3.393092 4.190069 5.529262 21 O 2.458574 3.339643 2.691953 1.364841 2.388574 22 H 2.452051 3.488862 2.431475 1.920640 3.202261 11 12 13 14 15 11 H 0.000000 12 H 1.767637 0.000000 13 H 1.756247 1.769399 0.000000 14 C 3.310404 3.543851 4.592414 0.000000 15 H 3.528830 3.313209 4.707159 1.089614 0.000000 16 H 2.428112 3.119778 3.923468 1.088215 1.769562 17 H 4.190250 4.597334 5.594389 1.089688 1.768554 18 O 4.057249 4.567250 4.916415 2.300170 3.269099 19 O 4.863851 5.211305 5.289593 3.601711 4.443784 20 H 5.656416 6.106483 6.191169 4.106347 5.005605 21 O 2.778676 3.312631 2.617354 3.920846 4.534751 22 H 3.542408 4.028711 3.552377 3.908528 4.639638 16 17 18 19 20 16 H 0.000000 17 H 1.770297 0.000000 18 O 2.539429 2.544657 0.000000 19 O 3.840196 3.920320 1.432656 0.000000 20 H 4.404790 4.186796 1.869971 0.960635 0.000000 21 O 3.476185 4.737850 2.984091 2.923669 3.777279 22 H 3.655107 4.597522 2.439399 2.053658 2.879813 21 22 21 O 0.000000 22 H 0.962494 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.407836 0.126192 1.441991 2 6 0 -2.191309 -0.722051 0.793987 3 1 0 -2.093939 -1.609555 1.419598 4 1 0 -3.030361 -0.870905 0.113930 5 6 0 -0.907089 -0.488756 0.010836 6 6 0 0.287478 -0.277319 0.976345 7 1 0 0.417830 -1.211867 1.525324 8 1 0 -0.017118 0.474245 1.712041 9 6 0 1.586037 0.113445 0.371583 10 6 0 2.654952 -0.825977 -0.040515 11 1 0 2.620040 -1.060519 -1.114070 12 1 0 2.576979 -1.765019 0.506536 13 1 0 3.642474 -0.397917 0.150837 14 6 0 -0.640057 -1.617774 -0.972613 15 1 0 -0.503962 -2.550185 -0.425488 16 1 0 0.259016 -1.419482 -1.552752 17 1 0 -1.479226 -1.738144 -1.657248 18 8 0 -1.054145 0.642234 -0.864539 19 8 0 -1.148721 1.832395 -0.072658 20 1 0 -1.919490 2.250944 -0.464515 21 8 0 1.739209 1.378772 -0.116553 22 1 0 0.904787 1.855599 -0.063916 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1923730 1.2957563 1.0126854 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 515.2519927676 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 515.2372731673 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.94D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-p008.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000126 0.000060 0.000465 Ang= 0.06 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.035355445 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000003569 -0.000028056 0.000024771 2 6 0.000009650 0.000049234 0.000019052 3 1 0.000007263 0.000003082 0.000007941 4 1 -0.000028259 0.000011760 -0.000028786 5 6 -0.000011243 -0.000113474 -0.000125385 6 6 0.000014038 0.000023743 0.000006960 7 1 -0.000007961 0.000013954 -0.000007036 8 1 -0.000015141 -0.000043750 0.000064135 9 6 0.000004079 0.000009759 -0.000081590 10 6 -0.000023355 -0.000060627 0.000035405 11 1 -0.000004246 0.000034842 -0.000035697 12 1 -0.000003172 0.000018720 0.000024495 13 1 0.000013570 -0.000022391 -0.000008315 14 6 0.000002695 0.000008567 0.000012307 15 1 -0.000003223 0.000014857 0.000021065 16 1 0.000038989 -0.000012115 -0.000015202 17 1 -0.000019486 0.000001592 -0.000027542 18 8 0.000029350 0.000089907 0.000135307 19 8 0.000033116 0.000103613 -0.000048270 20 1 -0.000062062 -0.000093380 0.000001566 21 8 0.000023317 0.000035786 0.000034101 22 1 -0.000001489 -0.000045621 -0.000009281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135307 RMS 0.000042966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000130766 RMS 0.000028707 Search for a local minimum. Step number 8 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 3 5 6 7 8 DE= -1.84D-06 DEPred=-1.68D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.58D-02 DXNew= 7.1352D-01 4.7385D-02 Trust test= 1.10D+00 RLast= 1.58D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00252 0.00340 0.00357 0.00493 0.00667 Eigenvalues --- 0.00924 0.01121 0.01916 0.02134 0.04102 Eigenvalues --- 0.04709 0.05467 0.05564 0.05579 0.05656 Eigenvalues --- 0.05719 0.06077 0.07141 0.07318 0.07763 Eigenvalues --- 0.10037 0.13264 0.15474 0.15772 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16033 0.16222 0.16776 0.17115 0.18092 Eigenvalues --- 0.22867 0.24381 0.26593 0.27150 0.29333 Eigenvalues --- 0.29977 0.30525 0.32942 0.33325 0.33744 Eigenvalues --- 0.33841 0.34002 0.34042 0.34062 0.34144 Eigenvalues --- 0.34172 0.34200 0.34304 0.34430 0.34588 Eigenvalues --- 0.37839 0.43534 0.49982 0.52498 0.52736 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-1.95511183D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04875 -0.03837 -0.00304 -0.00735 Iteration 1 RMS(Cart)= 0.00167009 RMS(Int)= 0.00000212 Iteration 2 RMS(Cart)= 0.00000237 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05825 -0.00004 0.00002 -0.00011 -0.00009 2.05816 R2 2.06018 -0.00001 0.00001 -0.00002 -0.00001 2.06017 R3 2.06027 -0.00004 0.00002 -0.00012 -0.00010 2.06017 R4 2.87647 -0.00002 -0.00001 -0.00026 -0.00027 2.87619 R5 2.92993 -0.00002 0.00001 -0.00004 -0.00003 2.92990 R6 2.87410 -0.00002 0.00000 -0.00009 -0.00009 2.87401 R7 2.71690 0.00013 0.00004 0.00054 0.00058 2.71748 R8 2.06296 -0.00001 0.00001 -0.00004 -0.00004 2.06293 R9 2.06912 -0.00008 0.00001 -0.00025 -0.00024 2.06888 R10 2.80590 -0.00003 0.00001 -0.00003 -0.00001 2.80589 R11 2.79968 0.00003 0.00001 0.00008 0.00009 2.79977 R12 2.57918 0.00000 0.00002 0.00008 0.00011 2.57928 R13 2.07762 -0.00004 0.00001 -0.00016 -0.00015 2.07747 R14 2.05897 -0.00003 0.00001 -0.00009 -0.00008 2.05890 R15 2.06582 -0.00002 0.00001 -0.00006 -0.00004 2.06577 R16 2.05907 -0.00002 0.00001 -0.00006 -0.00004 2.05903 R17 2.05643 -0.00004 0.00001 -0.00014 -0.00012 2.05630 R18 2.05921 -0.00003 0.00001 -0.00012 -0.00011 2.05910 R19 2.70733 0.00003 -0.00001 0.00002 0.00000 2.70733 R20 1.81534 -0.00009 0.00003 -0.00017 -0.00014 1.81519 R21 1.81885 -0.00002 0.00002 -0.00005 -0.00003 1.81882 A1 1.88635 0.00000 -0.00002 -0.00002 -0.00004 1.88631 A2 1.90122 -0.00001 0.00002 0.00000 0.00002 1.90124 A3 1.93313 0.00001 0.00001 0.00014 0.00016 1.93329 A4 1.89182 0.00000 0.00000 -0.00006 -0.00006 1.89176 A5 1.92268 0.00000 -0.00001 -0.00007 -0.00008 1.92260 A6 1.92761 0.00000 0.00000 0.00000 0.00000 1.92761 A7 1.92894 0.00000 0.00000 0.00006 0.00007 1.92900 A8 1.94662 0.00000 0.00002 -0.00002 -0.00001 1.94661 A9 1.92573 -0.00001 -0.00001 -0.00032 -0.00033 1.92540 A10 1.94833 0.00001 0.00004 0.00030 0.00034 1.94867 A11 1.92910 0.00000 -0.00005 -0.00007 -0.00012 1.92898 A12 1.78055 0.00000 0.00000 0.00004 0.00003 1.78058 A13 1.86336 0.00001 0.00002 0.00016 0.00017 1.86354 A14 1.87307 -0.00002 -0.00001 -0.00024 -0.00025 1.87282 A15 2.04437 0.00004 -0.00001 0.00035 0.00034 2.04471 A16 1.85765 0.00001 0.00002 0.00004 0.00006 1.85771 A17 1.90254 -0.00001 -0.00001 -0.00005 -0.00006 1.90247 A18 1.91380 -0.00002 0.00000 -0.00027 -0.00027 1.91353 A19 2.18634 0.00005 -0.00001 0.00000 -0.00001 2.18633 A20 2.08037 -0.00007 0.00002 -0.00016 -0.00014 2.08023 A21 1.99040 0.00002 -0.00004 -0.00021 -0.00025 1.99015 A22 1.96489 -0.00003 -0.00002 -0.00029 -0.00030 1.96458 A23 1.93393 0.00002 0.00000 0.00016 0.00015 1.93408 A24 1.93347 0.00001 0.00001 0.00006 0.00007 1.93354 A25 1.87983 0.00001 0.00002 0.00017 0.00019 1.88001 A26 1.85786 0.00000 0.00000 -0.00004 -0.00004 1.85782 A27 1.89045 -0.00001 0.00000 -0.00006 -0.00006 1.89039 A28 1.90973 0.00002 0.00000 0.00017 0.00017 1.90989 A29 1.93319 0.00001 -0.00001 0.00000 -0.00001 1.93318 A30 1.93163 -0.00001 0.00001 -0.00004 -0.00003 1.93159 A31 1.89697 -0.00001 -0.00001 -0.00009 -0.00009 1.89688 A32 1.89351 0.00000 0.00001 -0.00002 -0.00001 1.89350 A33 1.89804 0.00000 0.00000 -0.00002 -0.00003 1.89801 A34 1.90045 -0.00002 -0.00004 -0.00003 -0.00007 1.90038 A35 1.76140 -0.00012 0.00003 -0.00041 -0.00037 1.76102 A36 1.92030 -0.00007 0.00001 -0.00027 -0.00027 1.92003 D1 1.03408 0.00000 -0.00018 -0.00104 -0.00123 1.03286 D2 -3.07080 0.00001 -0.00011 -0.00063 -0.00074 -3.07154 D3 -1.10484 0.00000 -0.00012 -0.00078 -0.00090 -1.10574 D4 -1.05194 -0.00001 -0.00017 -0.00107 -0.00123 -1.05317 D5 1.12636 0.00000 -0.00010 -0.00065 -0.00074 1.12561 D6 3.09232 -0.00001 -0.00010 -0.00080 -0.00090 3.09142 D7 -3.14126 -0.00001 -0.00015 -0.00095 -0.00110 3.14083 D8 -0.96296 0.00001 -0.00008 -0.00053 -0.00061 -0.96357 D9 1.00300 0.00000 -0.00009 -0.00068 -0.00077 1.00223 D10 1.12050 0.00000 -0.00012 0.00096 0.00084 1.12134 D11 -0.86558 0.00000 -0.00014 0.00095 0.00081 -0.86477 D12 -3.02552 0.00002 -0.00013 0.00126 0.00113 -3.02439 D13 -1.05682 0.00000 -0.00017 0.00073 0.00055 -1.05627 D14 -3.04291 0.00000 -0.00020 0.00072 0.00052 -3.04238 D15 1.08033 0.00002 -0.00018 0.00103 0.00084 1.08118 D16 -3.02573 0.00000 -0.00016 0.00055 0.00038 -3.02534 D17 1.27138 0.00000 -0.00019 0.00054 0.00035 1.27173 D18 -0.88857 0.00002 -0.00017 0.00085 0.00067 -0.88789 D19 -1.08946 -0.00001 -0.00017 -0.00209 -0.00226 -1.09172 D20 3.10278 -0.00001 -0.00015 -0.00209 -0.00225 3.10053 D21 0.99623 -0.00001 -0.00015 -0.00204 -0.00219 0.99405 D22 1.07796 0.00000 -0.00012 -0.00181 -0.00193 1.07604 D23 -1.01298 0.00000 -0.00010 -0.00181 -0.00191 -1.01489 D24 -3.11953 0.00000 -0.00010 -0.00175 -0.00185 -3.12138 D25 3.13819 0.00000 -0.00016 -0.00173 -0.00189 3.13630 D26 1.04725 0.00000 -0.00015 -0.00173 -0.00187 1.04537 D27 -1.05930 0.00000 -0.00014 -0.00167 -0.00181 -1.06111 D28 1.19543 -0.00001 0.00008 -0.00094 -0.00086 1.19457 D29 -0.94340 -0.00001 0.00011 -0.00075 -0.00064 -0.94404 D30 -3.01732 -0.00001 0.00009 -0.00109 -0.00100 -3.01832 D31 -1.61604 -0.00001 0.00018 0.00194 0.00212 -1.61392 D32 1.26714 -0.00002 0.00003 0.00010 0.00012 1.26726 D33 0.50079 0.00002 0.00018 0.00236 0.00255 0.50333 D34 -2.89922 0.00001 0.00003 0.00052 0.00055 -2.89868 D35 2.52805 0.00001 0.00020 0.00223 0.00243 2.53048 D36 -0.87196 0.00000 0.00004 0.00039 0.00043 -0.87153 D37 1.69326 0.00001 0.00008 0.00164 0.00172 1.69498 D38 -0.41316 0.00000 0.00007 0.00151 0.00158 -0.41158 D39 -2.51188 0.00000 0.00007 0.00144 0.00151 -2.51036 D40 -1.20157 0.00003 0.00022 0.00340 0.00362 -1.19795 D41 2.97520 0.00003 0.00021 0.00327 0.00348 2.97868 D42 0.87649 0.00002 0.00021 0.00320 0.00341 0.87990 D43 -0.08633 0.00000 -0.00001 0.00035 0.00035 -0.08598 D44 2.82476 -0.00001 -0.00014 -0.00126 -0.00140 2.82336 D45 -2.28975 0.00001 0.00048 0.00160 0.00208 -2.28767 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.007687 0.001800 NO RMS Displacement 0.001670 0.001200 NO Predicted change in Energy=-4.185050D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.396434 0.183783 -1.437417 2 6 0 2.199517 -0.669545 -0.789914 3 1 0 2.122635 -1.558685 -1.416045 4 1 0 3.041760 -0.799461 -0.110003 5 6 0 0.910392 -0.466586 -0.006653 6 6 0 -0.288573 -0.280516 -0.971908 7 1 0 -0.398484 -1.217055 -1.521930 8 1 0 -0.000433 0.478287 -1.706610 9 6 0 -1.595512 0.081311 -0.367212 10 6 0 -2.642706 -0.881746 0.046272 11 1 0 -2.603014 -1.112664 1.120365 12 1 0 -2.542699 -1.819986 -0.498488 13 1 0 -3.639752 -0.477175 -0.146658 14 6 0 0.669129 -1.602602 0.975323 15 1 0 0.552046 -2.536887 0.427042 16 1 0 -0.232974 -1.424492 1.557177 17 1 0 1.511734 -1.706062 1.658410 18 8 0 1.032129 0.666550 0.870338 19 8 0 1.100991 1.859394 0.079839 20 1 0 1.863325 2.293100 0.471529 21 8 0 -1.776325 1.342771 0.121637 22 1 0 -0.952463 1.837589 0.069043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089131 0.000000 3 H 1.763978 1.090194 0.000000 4 H 1.773483 1.090197 1.768321 0.000000 5 C 2.162958 1.522016 2.156061 2.159679 0.000000 6 C 2.764332 2.524887 2.764941 3.478979 1.550437 7 H 3.127468 2.754128 2.546362 3.742084 2.138323 8 H 2.429849 2.645303 2.956535 3.665614 2.147614 9 C 4.134183 3.891620 4.196934 4.727177 2.590318 10 C 5.360002 4.918472 5.030417 5.687209 3.577662 11 H 5.763463 5.187468 5.381828 5.785791 3.745879 12 H 5.412182 4.888462 4.761883 5.690217 3.741314 13 H 6.207936 5.877742 5.998842 6.689380 4.552310 14 C 3.463534 2.515699 2.798794 2.729897 1.520859 15 H 3.778892 2.771662 2.611628 3.083138 2.145379 16 H 4.297433 3.463495 3.795649 3.727470 2.161118 17 H 3.733411 2.746216 3.138024 2.508025 2.161098 18 O 2.723991 2.429893 3.371709 2.673737 1.438030 19 O 2.605362 2.891152 3.868422 3.297292 2.335379 20 H 2.894391 3.237518 4.297258 3.360181 2.958480 21 O 4.602806 4.548369 5.097529 5.277950 3.241710 22 H 4.027357 4.118071 4.816263 4.789562 2.963981 6 7 8 9 10 6 C 0.000000 7 H 1.091655 0.000000 8 H 1.094803 1.751209 0.000000 9 C 1.484812 2.109977 2.120343 0.000000 10 C 2.634409 2.758301 3.450202 1.481575 0.000000 11 H 3.229043 3.442757 4.158887 2.157203 1.099352 12 H 2.770412 2.451249 3.633832 2.128222 1.089522 13 H 3.456894 3.597863 4.073206 2.130603 1.093161 14 C 2.541025 2.743122 3.459939 3.125150 3.514402 15 H 2.784765 2.538496 3.734834 3.478191 3.618138 16 H 2.776336 3.090522 3.785096 2.797718 2.895551 17 H 3.491684 3.742008 4.287353 4.117381 4.531872 18 O 2.456635 3.364159 2.782497 2.962859 4.071943 19 O 2.759759 3.778707 2.512367 3.260761 4.640070 20 H 3.652077 4.627185 3.392849 4.190351 5.528544 21 O 2.458518 3.339531 2.691397 1.364898 2.388466 22 H 2.451673 3.488400 2.430434 1.920506 3.201910 11 12 13 14 15 11 H 0.000000 12 H 1.767661 0.000000 13 H 1.756137 1.769308 0.000000 14 C 3.311797 3.540511 4.592590 0.000000 15 H 3.530370 3.308777 4.705605 1.089592 0.000000 16 H 2.430048 3.117211 3.925124 1.088149 1.769431 17 H 4.191988 4.593868 5.595198 1.089631 1.768485 18 O 4.054920 4.564640 4.916183 2.300399 3.269404 19 O 4.861634 5.210449 5.290132 3.601918 4.444005 20 H 5.654060 6.105035 6.191965 4.105654 5.005018 21 O 2.776694 3.312841 2.618500 3.922276 4.535012 22 H 3.540281 4.028498 3.553334 3.909708 4.639801 16 17 18 19 20 16 H 0.000000 17 H 1.770180 0.000000 18 O 2.538639 2.545656 0.000000 19 O 3.840039 3.920851 1.432658 0.000000 20 H 4.403815 4.186358 1.869652 0.960559 0.000000 21 O 3.478570 4.740083 2.984165 2.923627 3.777910 22 H 3.656963 4.599545 2.439674 2.053598 2.880650 21 22 21 O 0.000000 22 H 0.962476 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.407017 0.128112 1.442114 2 6 0 -2.191457 -0.720344 0.794148 3 1 0 -2.095258 -1.607954 1.419781 4 1 0 -3.030591 -0.868218 0.114062 5 6 0 -0.906984 -0.488855 0.011157 6 6 0 0.287532 -0.277220 0.976662 7 1 0 0.417794 -1.211452 1.526163 8 1 0 -0.017176 0.474694 1.711763 9 6 0 1.586329 0.113386 0.372329 10 6 0 2.654333 -0.826354 -0.041579 11 1 0 2.619805 -1.057467 -1.115808 12 1 0 2.574765 -1.766864 0.502633 13 1 0 3.642293 -0.400233 0.151701 14 6 0 -0.640884 -1.618773 -0.971438 15 1 0 -0.503500 -2.550595 -0.423677 16 1 0 0.257180 -1.420687 -1.553082 17 1 0 -1.480957 -1.740203 -1.654685 18 8 0 -1.053324 0.641857 -0.865202 19 8 0 -1.148283 1.832461 -0.074030 20 1 0 -1.919857 2.249653 -0.465564 21 8 0 1.739626 1.378771 -0.115778 22 1 0 0.905156 1.855464 -0.063001 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1922286 1.2958614 1.0127331 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 515.2525329506 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 515.2378116221 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.94D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-p008.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000182 -0.000012 0.000130 Ang= 0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.035356010 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000005515 -0.000003706 0.000011344 2 6 0.000019389 -0.000014065 -0.000036841 3 1 0.000011488 -0.000003005 -0.000002467 4 1 -0.000003036 0.000006310 -0.000005666 5 6 -0.000008471 0.000020235 -0.000015820 6 6 0.000007429 0.000003559 0.000035994 7 1 0.000007660 -0.000001366 -0.000012577 8 1 -0.000004043 -0.000000262 -0.000000582 9 6 -0.000019186 0.000009477 -0.000006238 10 6 -0.000008029 -0.000037273 0.000010514 11 1 0.000003407 0.000016021 -0.000004957 12 1 0.000006004 0.000006765 0.000009390 13 1 -0.000010157 -0.000012019 -0.000009288 14 6 -0.000010859 0.000019955 -0.000002994 15 1 0.000003187 0.000008862 0.000002289 16 1 -0.000008518 -0.000005755 0.000005279 17 1 0.000003360 -0.000000511 0.000001345 18 8 -0.000025963 -0.000023580 0.000040343 19 8 0.000004480 0.000036749 -0.000022059 20 1 -0.000012388 -0.000012201 0.000000193 21 8 0.000044746 -0.000008373 -0.000000378 22 1 -0.000006016 -0.000005813 0.000003175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044746 RMS 0.000015303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049353 RMS 0.000012757 Search for a local minimum. Step number 9 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 3 5 6 7 8 9 DE= -5.64D-07 DEPred=-4.19D-07 R= 1.35D+00 Trust test= 1.35D+00 RLast= 1.10D-02 DXMaxT set to 4.24D-01 ITU= 0 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00219 0.00329 0.00356 0.00497 0.00516 Eigenvalues --- 0.00920 0.01107 0.01906 0.02124 0.04121 Eigenvalues --- 0.04796 0.05490 0.05566 0.05589 0.05651 Eigenvalues --- 0.05723 0.06446 0.07169 0.07313 0.07895 Eigenvalues --- 0.10050 0.13283 0.15569 0.15594 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16019 Eigenvalues --- 0.16111 0.16248 0.16817 0.17444 0.18088 Eigenvalues --- 0.23144 0.24598 0.26627 0.27260 0.29350 Eigenvalues --- 0.30205 0.31511 0.32929 0.33651 0.33728 Eigenvalues --- 0.33868 0.34020 0.34101 0.34143 0.34159 Eigenvalues --- 0.34184 0.34291 0.34358 0.34585 0.35719 Eigenvalues --- 0.37035 0.43720 0.50205 0.52671 0.52861 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-4.34399868D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.25913 -0.17492 -0.05065 -0.01891 -0.01464 Iteration 1 RMS(Cart)= 0.00120618 RMS(Int)= 0.00000119 Iteration 2 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05816 -0.00001 0.00002 -0.00007 -0.00005 2.05811 R2 2.06017 0.00000 0.00002 -0.00001 0.00002 2.06019 R3 2.06017 -0.00001 0.00001 -0.00005 -0.00004 2.06013 R4 2.87619 0.00005 -0.00010 0.00014 0.00004 2.87624 R5 2.92990 -0.00004 0.00000 -0.00015 -0.00016 2.92975 R6 2.87401 -0.00001 -0.00004 -0.00003 -0.00007 2.87394 R7 2.71748 0.00001 0.00025 0.00004 0.00029 2.71777 R8 2.06293 0.00001 0.00001 0.00000 0.00001 2.06294 R9 2.06888 0.00000 -0.00004 -0.00003 -0.00007 2.06881 R10 2.80589 -0.00001 0.00002 -0.00003 -0.00002 2.80587 R11 2.79977 0.00002 0.00004 0.00007 0.00010 2.79987 R12 2.57928 -0.00001 0.00008 -0.00003 0.00005 2.57933 R13 2.07747 -0.00001 -0.00002 -0.00006 -0.00008 2.07740 R14 2.05890 -0.00001 0.00001 -0.00007 -0.00005 2.05884 R15 2.06577 0.00001 0.00002 0.00000 0.00002 2.06580 R16 2.05903 -0.00001 0.00002 -0.00005 -0.00003 2.05900 R17 2.05630 0.00001 0.00000 0.00000 0.00000 2.05630 R18 2.05910 0.00000 0.00000 -0.00002 -0.00002 2.05908 R19 2.70733 0.00003 -0.00003 0.00008 0.00005 2.70738 R20 1.81519 -0.00001 0.00003 -0.00008 -0.00005 1.81514 R21 1.81882 -0.00001 0.00003 -0.00005 -0.00002 1.81880 A1 1.88631 0.00000 -0.00005 0.00003 -0.00001 1.88630 A2 1.90124 -0.00001 0.00004 -0.00009 -0.00005 1.90119 A3 1.93329 0.00000 0.00007 0.00004 0.00010 1.93339 A4 1.89176 -0.00001 -0.00002 -0.00005 -0.00007 1.89168 A5 1.92260 0.00001 -0.00004 0.00011 0.00007 1.92267 A6 1.92761 0.00000 -0.00001 -0.00004 -0.00004 1.92757 A7 1.92900 0.00001 0.00003 0.00010 0.00013 1.92913 A8 1.94661 0.00001 0.00003 0.00004 0.00007 1.94668 A9 1.92540 0.00001 -0.00010 0.00022 0.00012 1.92552 A10 1.94867 -0.00001 0.00015 -0.00014 0.00001 1.94868 A11 1.92898 -0.00001 -0.00010 -0.00013 -0.00022 1.92876 A12 1.78058 -0.00001 -0.00002 -0.00010 -0.00012 1.78046 A13 1.86354 0.00001 0.00007 0.00004 0.00011 1.86364 A14 1.87282 0.00001 -0.00007 0.00005 -0.00003 1.87279 A15 2.04471 -0.00003 0.00005 -0.00008 -0.00003 2.04467 A16 1.85771 -0.00001 0.00006 -0.00006 0.00000 1.85771 A17 1.90247 0.00002 -0.00005 0.00013 0.00008 1.90255 A18 1.91353 0.00001 -0.00005 -0.00007 -0.00012 1.91342 A19 2.18633 0.00002 -0.00003 -0.00002 -0.00005 2.18628 A20 2.08023 -0.00005 0.00001 -0.00027 -0.00026 2.07997 A21 1.99015 0.00003 -0.00015 0.00006 -0.00009 1.99006 A22 1.96458 -0.00002 -0.00011 -0.00019 -0.00030 1.96428 A23 1.93408 0.00000 0.00003 0.00001 0.00004 1.93412 A24 1.93354 0.00002 0.00003 0.00013 0.00016 1.93370 A25 1.88001 0.00001 0.00008 0.00007 0.00015 1.88016 A26 1.85782 0.00000 -0.00001 0.00002 0.00001 1.85783 A27 1.89039 0.00000 -0.00002 -0.00002 -0.00004 1.89035 A28 1.90989 -0.00001 0.00004 -0.00003 0.00001 1.90990 A29 1.93318 0.00001 -0.00004 0.00008 0.00005 1.93323 A30 1.93159 0.00000 0.00002 0.00001 0.00003 1.93162 A31 1.89688 0.00000 -0.00003 -0.00005 -0.00009 1.89680 A32 1.89350 0.00000 0.00002 -0.00003 0.00000 1.89350 A33 1.89801 0.00000 -0.00001 0.00001 0.00000 1.89802 A34 1.90038 0.00000 -0.00005 0.00004 -0.00001 1.90036 A35 1.76102 -0.00002 0.00000 -0.00001 -0.00002 1.76101 A36 1.92003 0.00000 -0.00007 0.00009 0.00002 1.92006 D1 1.03286 0.00001 -0.00069 0.00019 -0.00051 1.03235 D2 -3.07154 0.00000 -0.00047 0.00011 -0.00036 -3.07190 D3 -1.10574 0.00000 -0.00053 0.00013 -0.00040 -1.10613 D4 -1.05317 0.00000 -0.00066 0.00005 -0.00060 -1.05378 D5 1.12561 0.00000 -0.00043 -0.00003 -0.00045 1.12516 D6 3.09142 0.00000 -0.00049 0.00000 -0.00049 3.09093 D7 3.14083 0.00000 -0.00060 0.00007 -0.00053 3.14030 D8 -0.96357 0.00000 -0.00037 -0.00001 -0.00038 -0.96395 D9 1.00223 0.00000 -0.00043 0.00001 -0.00042 1.00181 D10 1.12134 -0.00001 0.00009 -0.00054 -0.00045 1.12089 D11 -0.86477 -0.00001 0.00002 -0.00051 -0.00049 -0.86526 D12 -3.02439 0.00000 0.00011 -0.00040 -0.00029 -3.02468 D13 -1.05627 -0.00001 -0.00007 -0.00057 -0.00064 -1.05691 D14 -3.04238 -0.00001 -0.00014 -0.00054 -0.00068 -3.04306 D15 1.08118 0.00000 -0.00005 -0.00042 -0.00047 1.08070 D16 -3.02534 0.00001 -0.00008 -0.00028 -0.00036 -3.02571 D17 1.27173 0.00001 -0.00015 -0.00025 -0.00040 1.27133 D18 -0.88789 0.00002 -0.00006 -0.00014 -0.00020 -0.88809 D19 -1.09172 0.00000 -0.00091 0.00005 -0.00086 -1.09258 D20 3.10053 0.00001 -0.00086 0.00008 -0.00079 3.09975 D21 0.99405 0.00000 -0.00084 0.00000 -0.00084 0.99321 D22 1.07604 0.00001 -0.00074 0.00011 -0.00064 1.07540 D23 -1.01489 0.00001 -0.00070 0.00014 -0.00056 -1.01546 D24 -3.12138 0.00000 -0.00068 0.00006 -0.00062 -3.12200 D25 3.13630 -0.00001 -0.00080 -0.00016 -0.00096 3.13534 D26 1.04537 -0.00001 -0.00076 -0.00013 -0.00089 1.04448 D27 -1.06111 -0.00001 -0.00073 -0.00021 -0.00095 -1.06206 D28 1.19457 0.00000 -0.00019 0.00015 -0.00003 1.19453 D29 -0.94404 -0.00001 -0.00009 -0.00003 -0.00012 -0.94417 D30 -3.01832 0.00001 -0.00021 0.00024 0.00004 -3.01828 D31 -1.61392 0.00000 0.00100 0.00095 0.00195 -1.61196 D32 1.26726 0.00000 0.00017 -0.00017 0.00000 1.26726 D33 0.50333 0.00000 0.00109 0.00105 0.00214 0.50547 D34 -2.89868 0.00000 0.00026 -0.00007 0.00018 -2.89850 D35 2.53048 0.00001 0.00111 0.00101 0.00212 2.53259 D36 -0.87153 0.00000 0.00027 -0.00011 0.00016 -0.87137 D37 1.69498 0.00000 0.00059 0.00086 0.00145 1.69643 D38 -0.41158 0.00000 0.00054 0.00090 0.00144 -0.41014 D39 -2.51036 0.00000 0.00053 0.00084 0.00137 -2.50900 D40 -1.19795 0.00002 0.00137 0.00197 0.00334 -1.19461 D41 2.97868 0.00002 0.00132 0.00201 0.00333 2.98201 D42 0.87990 0.00002 0.00131 0.00195 0.00326 0.88315 D43 -0.08598 0.00000 0.00013 0.00030 0.00043 -0.08556 D44 2.82336 -0.00001 -0.00060 -0.00071 -0.00131 2.82205 D45 -2.28767 0.00000 0.00119 -0.00100 0.00019 -2.28748 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.005445 0.001800 NO RMS Displacement 0.001206 0.001200 NO Predicted change in Energy=-1.430960D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.396663 0.183509 -1.437458 2 6 0 2.199514 -0.669650 -0.789846 3 1 0 2.122986 -1.558955 -1.415805 4 1 0 3.041516 -0.799364 -0.109632 5 6 0 0.910117 -0.466635 -0.007003 6 6 0 -0.288506 -0.280071 -0.972455 7 1 0 -0.398262 -1.216233 -1.523159 8 1 0 -0.000202 0.479221 -1.706533 9 6 0 -1.595580 0.081478 -0.367909 10 6 0 -2.641930 -0.881981 0.046971 11 1 0 -2.602471 -1.110252 1.121597 12 1 0 -2.540419 -1.821289 -0.495607 13 1 0 -3.639415 -0.479169 -0.147433 14 6 0 0.668287 -1.602675 0.974747 15 1 0 0.550392 -2.536742 0.426298 16 1 0 -0.233573 -1.424127 1.556845 17 1 0 1.510958 -1.706910 1.657617 18 8 0 1.031545 0.666437 0.870364 19 8 0 1.100854 1.859447 0.080107 20 1 0 1.863124 2.292917 0.472112 21 8 0 -1.776162 1.342801 0.121451 22 1 0 -0.952280 1.837568 0.068866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089105 0.000000 3 H 1.763958 1.090204 0.000000 4 H 1.773414 1.090176 1.768266 0.000000 5 C 2.163032 1.522039 2.156139 2.159653 0.000000 6 C 2.764283 2.524947 2.765393 3.478962 1.550355 7 H 3.127015 2.754077 2.546699 3.742180 2.138336 8 H 2.429981 2.645556 2.957467 3.665641 2.147493 9 C 4.134289 3.891653 4.197242 4.727076 2.590212 10 C 5.359684 4.917817 5.030152 5.686203 3.576655 11 H 5.763152 5.187177 5.382350 5.785081 3.745164 12 H 5.411199 4.886697 4.760560 5.687820 3.738986 13 H 6.207861 5.877249 5.998330 6.688706 4.551716 14 C 3.463592 2.515746 2.798714 2.730091 1.520822 15 H 3.779162 2.772118 2.611984 3.084055 2.145342 16 H 4.297498 3.463540 3.795813 3.727423 2.161120 17 H 3.733315 2.745922 3.137258 2.507870 2.161076 18 O 2.724484 2.430139 3.371971 2.673752 1.438184 19 O 2.605934 2.891401 3.868848 3.297188 2.335514 20 H 2.894948 3.237669 4.297520 3.359946 2.958531 21 O 4.602893 4.548232 5.097715 5.277527 3.241397 22 H 4.027449 4.117928 4.816418 4.789121 2.963719 6 7 8 9 10 6 C 0.000000 7 H 1.091660 0.000000 8 H 1.094766 1.751183 0.000000 9 C 1.484802 2.110030 2.120223 0.000000 10 C 2.634413 2.758818 3.450562 1.481630 0.000000 11 H 3.229349 3.444489 4.158912 2.157007 1.099311 12 H 2.770172 2.451692 3.634748 2.128273 1.089493 13 H 3.456717 3.597354 4.073472 2.130773 1.093173 14 C 2.540931 2.743428 3.459831 3.124770 3.512507 15 H 2.784389 2.538517 3.734723 3.477216 3.615666 16 H 2.776552 3.091402 3.785080 2.797604 2.893756 17 H 3.491593 3.742087 4.287223 4.117240 4.530029 18 O 2.456501 3.364186 2.782077 2.962648 4.070626 19 O 2.759664 3.778574 2.511858 3.260775 4.639500 20 H 3.651925 4.626998 3.392340 4.190315 5.527770 21 O 2.458346 3.339462 2.690972 1.364925 2.388463 22 H 2.451395 3.488148 2.429733 1.920536 3.201771 11 12 13 14 15 11 H 0.000000 12 H 1.767702 0.000000 13 H 1.756119 1.769267 0.000000 14 C 3.310877 3.536315 4.591062 0.000000 15 H 3.529711 3.303769 4.702899 1.089577 0.000000 16 H 2.428917 3.113171 3.923935 1.088150 1.769365 17 H 4.190898 4.589456 5.593916 1.089619 1.768461 18 O 4.052878 4.562191 4.915911 2.300374 3.269413 19 O 4.859880 5.209427 5.290656 3.601913 4.444022 20 H 5.651985 6.103635 6.192433 4.105595 5.005094 21 O 2.774987 3.313052 2.619844 3.921642 4.533943 22 H 3.538505 4.028405 3.554538 3.909236 4.639005 16 17 18 19 20 16 H 0.000000 17 H 1.770173 0.000000 18 O 2.538157 2.546052 0.000000 19 O 3.839702 3.921176 1.432683 0.000000 20 H 4.403317 4.186652 1.869643 0.960531 0.000000 21 O 3.477906 4.739800 2.983548 2.923329 3.777577 22 H 3.656401 4.599456 2.439161 2.053282 2.880356 21 22 21 O 0.000000 22 H 0.962465 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.407526 0.127676 1.441734 2 6 0 -2.191611 -0.720575 0.793660 3 1 0 -2.095816 -1.608375 1.419103 4 1 0 -3.030407 -0.868253 0.113147 5 6 0 -0.906766 -0.488945 0.011277 6 6 0 0.287251 -0.276808 0.977155 7 1 0 0.417310 -1.210681 1.527323 8 1 0 -0.017766 0.475554 1.711614 9 6 0 1.586259 0.113596 0.373169 10 6 0 2.653525 -0.826505 -0.042018 11 1 0 2.619334 -1.054931 -1.116790 12 1 0 2.572438 -1.768137 0.499968 13 1 0 3.641917 -0.402100 0.152890 14 6 0 -0.639914 -1.618829 -0.971094 15 1 0 -0.501764 -2.550429 -0.423176 16 1 0 0.257972 -1.420255 -1.552848 17 1 0 -1.479936 -1.741047 -1.654246 18 8 0 -1.052718 0.641735 -0.865440 19 8 0 -1.148289 1.832464 -0.074484 20 1 0 -1.919755 2.249404 -0.466427 21 8 0 1.739345 1.378863 -0.115384 22 1 0 0.904831 1.855468 -0.062718 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1920718 1.2962484 1.0129609 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 515.2731361050 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 515.2584118025 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.94D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-p008.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000010 0.000085 -0.000024 Ang= 0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.035356153 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000443 0.000013337 0.000002928 2 6 0.000007000 -0.000017833 -0.000018890 3 1 -0.000000942 0.000003022 0.000003156 4 1 0.000007025 0.000004778 0.000005230 5 6 -0.000014778 0.000078124 0.000039928 6 6 0.000005782 -0.000018605 0.000002617 7 1 0.000009089 -0.000002666 -0.000008487 8 1 -0.000001916 0.000004405 -0.000017519 9 6 -0.000027826 0.000028445 0.000025114 10 6 -0.000002653 -0.000005754 -0.000005771 11 1 -0.000000558 0.000003584 0.000006019 12 1 0.000008920 -0.000001172 0.000000033 13 1 -0.000009397 -0.000007734 -0.000005338 14 6 -0.000006104 -0.000001070 0.000005504 15 1 0.000007175 -0.000002086 -0.000004331 16 1 -0.000003011 -0.000000989 0.000002143 17 1 0.000008136 -0.000000559 0.000007680 18 8 0.000005519 -0.000062006 -0.000019291 19 8 -0.000009333 0.000007987 -0.000022509 20 1 0.000009768 0.000002765 0.000010823 21 8 0.000010634 -0.000029207 -0.000006467 22 1 -0.000002973 0.000003233 -0.000002574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078124 RMS 0.000016905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061059 RMS 0.000009477 Search for a local minimum. Step number 10 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 3 5 6 7 8 9 10 DE= -1.43D-07 DEPred=-1.43D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 8.00D-03 DXMaxT set to 4.24D-01 ITU= 0 0 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00210 0.00325 0.00355 0.00409 0.00524 Eigenvalues --- 0.00915 0.01145 0.01905 0.02144 0.04139 Eigenvalues --- 0.04801 0.05477 0.05565 0.05576 0.05654 Eigenvalues --- 0.05720 0.06339 0.07175 0.07318 0.08322 Eigenvalues --- 0.10049 0.13273 0.15412 0.15673 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16012 0.16081 Eigenvalues --- 0.16134 0.16226 0.16907 0.17521 0.18038 Eigenvalues --- 0.23181 0.24556 0.26644 0.27458 0.29354 Eigenvalues --- 0.30253 0.31085 0.32967 0.33701 0.33820 Eigenvalues --- 0.33872 0.34012 0.34107 0.34133 0.34156 Eigenvalues --- 0.34198 0.34337 0.34358 0.34563 0.35495 Eigenvalues --- 0.41274 0.44209 0.50046 0.52722 0.53708 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.84462417D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.05029 0.02764 -0.11142 0.03243 0.00106 Iteration 1 RMS(Cart)= 0.00055371 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05811 0.00001 -0.00001 0.00001 0.00000 2.05811 R2 2.06019 0.00000 0.00000 -0.00001 -0.00001 2.06018 R3 2.06013 0.00001 -0.00001 0.00002 0.00001 2.06014 R4 2.87624 0.00002 0.00001 0.00002 0.00002 2.87626 R5 2.92975 0.00001 -0.00001 0.00000 0.00000 2.92974 R6 2.87394 0.00001 -0.00001 0.00003 0.00002 2.87396 R7 2.71777 -0.00006 0.00005 -0.00013 -0.00009 2.71769 R8 2.06294 0.00001 0.00000 0.00001 0.00001 2.06295 R9 2.06881 0.00001 -0.00002 0.00004 0.00002 2.06883 R10 2.80587 0.00003 0.00000 0.00006 0.00006 2.80593 R11 2.79987 0.00000 0.00002 0.00001 0.00002 2.79990 R12 2.57933 -0.00003 0.00000 -0.00003 -0.00003 2.57931 R13 2.07740 0.00000 -0.00001 0.00000 -0.00001 2.07739 R14 2.05884 0.00000 -0.00001 -0.00001 -0.00002 2.05883 R15 2.06580 0.00001 0.00000 0.00002 0.00002 2.06582 R16 2.05900 0.00000 0.00000 0.00001 0.00000 2.05901 R17 2.05630 0.00000 -0.00001 0.00001 0.00000 2.05631 R18 2.05908 0.00001 -0.00001 0.00002 0.00002 2.05910 R19 2.70738 0.00001 0.00000 0.00007 0.00006 2.70744 R20 1.81514 0.00001 -0.00001 0.00002 0.00001 1.81515 R21 1.81880 0.00000 0.00000 0.00000 -0.00001 1.81879 A1 1.88630 0.00001 0.00000 0.00006 0.00006 1.88636 A2 1.90119 0.00000 -0.00001 -0.00002 -0.00003 1.90116 A3 1.93339 -0.00001 0.00001 -0.00004 -0.00003 1.93337 A4 1.89168 0.00000 -0.00001 0.00002 0.00001 1.89170 A5 1.92267 0.00000 0.00001 -0.00001 0.00000 1.92267 A6 1.92757 0.00000 0.00000 -0.00001 -0.00001 1.92756 A7 1.92913 0.00000 0.00001 -0.00003 -0.00002 1.92911 A8 1.94668 0.00000 0.00000 -0.00002 -0.00002 1.94666 A9 1.92552 -0.00001 -0.00001 -0.00002 -0.00003 1.92549 A10 1.94868 0.00000 0.00000 0.00002 0.00002 1.94869 A11 1.92876 0.00002 0.00001 0.00007 0.00007 1.92883 A12 1.78046 0.00000 -0.00001 -0.00001 -0.00002 1.78044 A13 1.86364 -0.00001 0.00002 -0.00005 -0.00003 1.86362 A14 1.87279 0.00001 -0.00002 0.00006 0.00004 1.87283 A15 2.04467 0.00001 0.00001 0.00004 0.00005 2.04473 A16 1.85771 0.00000 0.00000 -0.00009 -0.00009 1.85762 A17 1.90255 0.00000 0.00001 0.00006 0.00007 1.90262 A18 1.91342 -0.00001 -0.00002 -0.00003 -0.00006 1.91336 A19 2.18628 0.00000 0.00000 -0.00001 -0.00001 2.18627 A20 2.07997 0.00000 -0.00004 -0.00003 -0.00007 2.07990 A21 1.99006 0.00001 -0.00001 0.00002 0.00001 1.99007 A22 1.96428 0.00000 -0.00003 -0.00007 -0.00010 1.96418 A23 1.93412 -0.00001 0.00001 -0.00006 -0.00005 1.93406 A24 1.93370 0.00001 0.00001 0.00009 0.00010 1.93380 A25 1.88016 0.00001 0.00001 0.00005 0.00006 1.88023 A26 1.85783 0.00000 0.00000 0.00001 0.00001 1.85784 A27 1.89035 0.00000 -0.00001 -0.00001 -0.00001 1.89033 A28 1.90990 -0.00001 0.00001 -0.00004 -0.00003 1.90987 A29 1.93323 0.00000 0.00001 0.00002 0.00003 1.93326 A30 1.93162 0.00000 0.00000 0.00002 0.00002 1.93164 A31 1.89680 0.00000 -0.00001 0.00001 0.00000 1.89679 A32 1.89350 0.00000 0.00000 -0.00002 -0.00002 1.89348 A33 1.89802 0.00000 0.00000 0.00001 0.00001 1.89802 A34 1.90036 0.00000 0.00002 -0.00007 -0.00005 1.90031 A35 1.76101 -0.00001 -0.00004 -0.00008 -0.00012 1.76089 A36 1.92006 0.00001 -0.00003 0.00005 0.00003 1.92008 D1 1.03235 0.00001 -0.00004 0.00019 0.00015 1.03250 D2 -3.07190 0.00000 -0.00003 0.00017 0.00014 -3.07176 D3 -1.10613 0.00000 -0.00005 0.00014 0.00009 -1.10605 D4 -1.05378 0.00001 -0.00005 0.00015 0.00009 -1.05368 D5 1.12516 0.00000 -0.00004 0.00013 0.00009 1.12525 D6 3.09093 0.00000 -0.00006 0.00010 0.00003 3.09096 D7 3.14030 0.00000 -0.00005 0.00013 0.00008 3.14038 D8 -0.96395 0.00000 -0.00004 0.00011 0.00008 -0.96388 D9 1.00181 -0.00001 -0.00006 0.00008 0.00002 1.00184 D10 1.12089 0.00000 0.00010 -0.00004 0.00006 1.12095 D11 -0.86526 0.00000 0.00011 0.00005 0.00016 -0.86510 D12 -3.02468 0.00000 0.00015 0.00002 0.00016 -3.02452 D13 -1.05691 0.00000 0.00010 -0.00001 0.00009 -1.05682 D14 -3.04306 0.00000 0.00010 0.00009 0.00019 -3.04287 D15 1.08070 0.00000 0.00014 0.00005 0.00019 1.08090 D16 -3.02571 -0.00001 0.00011 -0.00005 0.00006 -3.02564 D17 1.27133 0.00000 0.00011 0.00005 0.00016 1.27149 D18 -0.88809 0.00000 0.00015 0.00001 0.00017 -0.88793 D19 -1.09258 0.00000 -0.00014 0.00026 0.00012 -1.09246 D20 3.09975 0.00000 -0.00014 0.00026 0.00012 3.09987 D21 0.99321 0.00000 -0.00014 0.00022 0.00008 0.99329 D22 1.07540 0.00000 -0.00012 0.00022 0.00009 1.07549 D23 -1.01546 -0.00001 -0.00013 0.00022 0.00010 -1.01536 D24 -3.12200 -0.00001 -0.00013 0.00018 0.00005 -3.12194 D25 3.13534 0.00001 -0.00012 0.00030 0.00017 3.13552 D26 1.04448 0.00001 -0.00012 0.00030 0.00018 1.04466 D27 -1.06206 0.00001 -0.00013 0.00026 0.00014 -1.06192 D28 1.19453 -0.00001 -0.00020 -0.00004 -0.00024 1.19429 D29 -0.94417 -0.00001 -0.00021 -0.00004 -0.00025 -0.94441 D30 -3.01828 -0.00001 -0.00021 -0.00008 -0.00029 -3.01858 D31 -1.61196 0.00000 0.00017 0.00034 0.00051 -1.61145 D32 1.26726 0.00001 -0.00004 0.00021 0.00017 1.26743 D33 0.50547 0.00000 0.00022 0.00035 0.00057 0.50604 D34 -2.89850 0.00000 0.00001 0.00022 0.00023 -2.89827 D35 2.53259 -0.00001 0.00021 0.00026 0.00047 2.53306 D36 -0.87137 0.00000 0.00000 0.00013 0.00013 -0.87124 D37 1.69643 0.00000 0.00016 0.00079 0.00094 1.69738 D38 -0.41014 0.00001 0.00015 0.00082 0.00097 -0.40916 D39 -2.50900 0.00001 0.00014 0.00082 0.00096 -2.50804 D40 -1.19461 0.00000 0.00036 0.00092 0.00128 -1.19333 D41 2.98201 0.00001 0.00036 0.00095 0.00131 2.98332 D42 0.88315 0.00001 0.00035 0.00095 0.00129 0.88445 D43 -0.08556 0.00000 0.00005 0.00015 0.00021 -0.08535 D44 2.82205 0.00000 -0.00013 0.00003 -0.00010 2.82195 D45 -2.28748 0.00000 0.00034 -0.00033 0.00001 -2.28748 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002697 0.001800 NO RMS Displacement 0.000554 0.001200 YES Predicted change in Energy=-3.501630D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.396643 0.183827 -1.437246 2 6 0 2.199466 -0.669507 -0.789870 3 1 0 2.122978 -1.558678 -1.416017 4 1 0 3.041436 -0.799343 -0.109631 5 6 0 0.910021 -0.466665 -0.007039 6 6 0 -0.288561 -0.280046 -0.972529 7 1 0 -0.398253 -1.216183 -1.523299 8 1 0 -0.000238 0.479241 -1.706620 9 6 0 -1.595699 0.081569 -0.368083 10 6 0 -2.641869 -0.881894 0.047286 11 1 0 -2.602840 -1.108869 1.122196 12 1 0 -2.539568 -1.821748 -0.494179 13 1 0 -3.639475 -0.479836 -0.148116 14 6 0 0.668246 -1.602874 0.974547 15 1 0 0.550555 -2.536872 0.425933 16 1 0 -0.233703 -1.424565 1.556582 17 1 0 1.510871 -1.707111 1.657486 18 8 0 1.031416 0.666222 0.870499 19 8 0 1.101061 1.859329 0.080357 20 1 0 1.863329 2.292566 0.472635 21 8 0 -1.776247 1.342977 0.121033 22 1 0 -0.952410 1.837784 0.068212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089106 0.000000 3 H 1.763992 1.090200 0.000000 4 H 1.773399 1.090181 1.768275 0.000000 5 C 2.163025 1.522051 2.156149 2.159659 0.000000 6 C 2.764319 2.524940 2.765340 3.478957 1.550354 7 H 3.127120 2.754073 2.546649 3.742148 2.138318 8 H 2.429994 2.645515 2.957298 3.665642 2.147530 9 C 4.134291 3.891696 4.197277 4.727137 2.590279 10 C 5.359683 4.917771 5.030215 5.686070 3.576491 11 H 5.763388 5.187599 5.383142 5.785418 3.745369 12 H 5.410904 4.886055 4.760076 5.686896 3.738077 13 H 6.207820 5.877164 5.998112 6.688658 4.551702 14 C 3.463582 2.515746 2.798749 2.730042 1.520834 15 H 3.779111 2.772027 2.611926 3.083881 2.145329 16 H 4.297517 3.463562 3.795824 3.727426 2.161154 17 H 3.733310 2.745968 3.137376 2.507862 2.161104 18 O 2.724378 2.430090 3.371920 2.673708 1.438138 19 O 2.605563 2.891159 3.868621 3.296921 2.335462 20 H 2.894625 3.237404 4.297268 3.359594 2.958418 21 O 4.602703 4.548201 5.097655 5.277576 3.241488 22 H 4.027174 4.117905 4.816317 4.789246 2.963916 6 7 8 9 10 6 C 0.000000 7 H 1.091665 0.000000 8 H 1.094777 1.751139 0.000000 9 C 1.484834 2.110110 2.120217 0.000000 10 C 2.634446 2.759040 3.450665 1.481642 0.000000 11 H 3.229661 3.445340 4.159066 2.156944 1.099305 12 H 2.769963 2.451739 3.634936 2.128239 1.089484 13 H 3.456617 3.597062 4.073428 2.130864 1.093184 14 C 2.540956 2.743390 3.459874 3.124972 3.512334 15 H 2.784434 2.538496 3.734714 3.477514 3.615784 16 H 2.776569 3.091305 3.785165 2.797822 2.893394 17 H 3.491626 3.742080 4.287283 4.117413 4.529788 18 O 2.456525 3.364175 2.782231 2.962709 4.070304 19 O 2.759809 3.778681 2.512128 3.260989 4.639497 20 H 3.652049 4.627076 3.392665 4.190488 5.527651 21 O 2.458311 3.339461 2.690829 1.364911 2.388471 22 H 2.451335 3.488082 2.429465 1.920538 3.201775 11 12 13 14 15 11 H 0.000000 12 H 1.767730 0.000000 13 H 1.756128 1.769261 0.000000 14 C 3.311472 3.534846 4.591084 0.000000 15 H 3.530989 3.302555 4.702902 1.089579 0.000000 16 H 2.429232 3.111332 3.924002 1.088150 1.769366 17 H 4.191307 4.587904 5.593968 1.089627 1.768456 18 O 4.052422 4.561170 4.916122 2.300329 3.269355 19 O 4.859477 5.209088 5.291179 3.601910 4.443992 20 H 5.651403 6.103098 6.192931 4.105434 5.004900 21 O 2.774370 3.313099 2.620440 3.921998 4.534336 22 H 3.538017 4.028341 3.555064 3.909744 4.639449 16 17 18 19 20 16 H 0.000000 17 H 1.770185 0.000000 18 O 2.538234 2.545965 0.000000 19 O 3.839896 3.921068 1.432717 0.000000 20 H 4.403357 4.186348 1.869590 0.960536 0.000000 21 O 3.478439 4.740134 2.983735 2.923556 3.777811 22 H 3.657145 4.599981 2.439629 2.053620 2.880758 21 22 21 O 0.000000 22 H 0.962462 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.407506 0.128245 1.441530 2 6 0 -2.191619 -0.720240 0.793750 3 1 0 -2.095908 -1.607868 1.419444 4 1 0 -3.030397 -0.868040 0.113235 5 6 0 -0.906719 -0.488913 0.011344 6 6 0 0.287282 -0.276722 0.977228 7 1 0 0.417231 -1.210539 1.527529 8 1 0 -0.017700 0.475706 1.711650 9 6 0 1.586367 0.113632 0.373296 10 6 0 2.653393 -0.826570 -0.042327 11 1 0 2.619575 -1.053765 -1.117366 12 1 0 2.571481 -1.768720 0.498615 13 1 0 3.641950 -0.402960 0.153534 14 6 0 -0.639998 -1.619054 -0.970785 15 1 0 -0.502099 -2.550558 -0.422637 16 1 0 0.257986 -1.420810 -1.552503 17 1 0 -1.479989 -1.741273 -1.653987 18 8 0 -1.052581 0.641528 -0.865623 19 8 0 -1.148409 1.832410 -0.074865 20 1 0 -1.919850 2.249133 -0.467102 21 8 0 1.739483 1.378938 -0.115106 22 1 0 0.905041 1.855637 -0.062227 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1920533 1.2962347 1.0129567 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 515.2706519863 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 515.2559271477 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.94D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-p008.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000048 0.000003 0.000016 Ang= 0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.035356211 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000993 0.000007972 0.000000097 2 6 0.000006749 -0.000015721 -0.000013437 3 1 0.000000740 0.000003059 0.000000183 4 1 0.000004409 0.000002622 0.000004036 5 6 -0.000002991 0.000061647 0.000044825 6 6 -0.000003519 -0.000013340 -0.000006877 7 1 0.000003458 -0.000002193 -0.000002880 8 1 -0.000000316 0.000002966 -0.000009019 9 6 -0.000004803 0.000012511 0.000021417 10 6 0.000002072 0.000001614 -0.000006873 11 1 -0.000001537 0.000000666 0.000004016 12 1 0.000006096 -0.000004549 -0.000000432 13 1 -0.000006319 -0.000006072 -0.000003280 14 6 -0.000006129 -0.000007777 -0.000000616 15 1 0.000005497 -0.000002664 -0.000002235 16 1 -0.000002733 0.000000406 0.000001441 17 1 0.000004070 0.000003002 0.000003349 18 8 -0.000004206 -0.000035639 -0.000031198 19 8 -0.000005908 -0.000001441 -0.000000259 20 1 0.000004098 0.000010297 0.000002023 21 8 0.000001595 -0.000018682 -0.000004140 22 1 0.000000669 0.000001315 -0.000000143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061647 RMS 0.000012674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041857 RMS 0.000005743 Search for a local minimum. Step number 11 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 3 5 6 7 8 9 10 11 DE= -5.81D-08 DEPred=-3.50D-08 R= 1.66D+00 Trust test= 1.66D+00 RLast= 3.08D-03 DXMaxT set to 4.24D-01 ITU= 0 0 0 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00198 0.00268 0.00344 0.00361 0.00541 Eigenvalues --- 0.00901 0.01142 0.01964 0.02178 0.04064 Eigenvalues --- 0.04765 0.05478 0.05567 0.05576 0.05664 Eigenvalues --- 0.05710 0.06406 0.07158 0.07319 0.08487 Eigenvalues --- 0.10050 0.13365 0.15513 0.15862 0.15910 Eigenvalues --- 0.15999 0.16000 0.16001 0.16003 0.16085 Eigenvalues --- 0.16221 0.16411 0.16966 0.17758 0.18315 Eigenvalues --- 0.23741 0.24378 0.26636 0.27270 0.29378 Eigenvalues --- 0.30054 0.30794 0.32978 0.33587 0.33745 Eigenvalues --- 0.33875 0.33920 0.34059 0.34137 0.34157 Eigenvalues --- 0.34238 0.34284 0.34348 0.34856 0.35322 Eigenvalues --- 0.39821 0.43702 0.49770 0.52711 0.53480 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-8.35871773D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.78750 -0.66606 -0.24261 0.11191 0.00926 Iteration 1 RMS(Cart)= 0.00057855 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05811 0.00000 0.00001 0.00000 0.00001 2.05812 R2 2.06018 0.00000 0.00000 -0.00001 -0.00001 2.06017 R3 2.06014 0.00001 0.00002 0.00000 0.00001 2.06016 R4 2.87626 0.00001 0.00006 0.00001 0.00007 2.87633 R5 2.92974 0.00000 -0.00002 0.00001 0.00000 2.92974 R6 2.87396 0.00001 0.00002 0.00003 0.00005 2.87401 R7 2.71769 -0.00004 -0.00011 -0.00008 -0.00019 2.71750 R8 2.06295 0.00000 0.00001 0.00000 0.00001 2.06296 R9 2.06883 0.00001 0.00004 -0.00001 0.00003 2.06886 R10 2.80593 0.00001 0.00005 0.00000 0.00004 2.80597 R11 2.79990 0.00000 0.00002 -0.00001 0.00001 2.79991 R12 2.57931 -0.00002 -0.00003 -0.00003 -0.00006 2.57925 R13 2.07739 0.00000 0.00000 -0.00001 -0.00001 2.07738 R14 2.05883 0.00000 -0.00001 0.00000 -0.00001 2.05882 R15 2.06582 0.00001 0.00003 0.00000 0.00003 2.06585 R16 2.05901 0.00000 0.00001 0.00001 0.00001 2.05902 R17 2.05631 0.00000 0.00002 -0.00001 0.00000 2.05631 R18 2.05910 0.00000 0.00002 -0.00001 0.00001 2.05911 R19 2.70744 0.00000 0.00005 0.00002 0.00007 2.70752 R20 1.81515 0.00001 0.00002 -0.00001 0.00001 1.81516 R21 1.81879 0.00000 0.00000 0.00000 0.00000 1.81879 A1 1.88636 0.00000 0.00005 0.00001 0.00006 1.88641 A2 1.90116 0.00000 -0.00004 0.00001 -0.00003 1.90113 A3 1.93337 0.00000 -0.00003 -0.00003 -0.00006 1.93331 A4 1.89170 0.00000 0.00001 0.00002 0.00003 1.89172 A5 1.92267 0.00000 0.00002 -0.00001 0.00002 1.92269 A6 1.92756 0.00000 -0.00001 0.00000 -0.00001 1.92755 A7 1.92911 0.00000 -0.00001 -0.00004 -0.00005 1.92906 A8 1.94666 0.00000 -0.00001 -0.00005 -0.00006 1.94660 A9 1.92549 0.00000 0.00004 0.00000 0.00004 1.92554 A10 1.94869 0.00000 -0.00003 -0.00003 -0.00006 1.94863 A11 1.92883 0.00000 0.00005 0.00003 0.00009 1.92892 A12 1.78044 0.00000 -0.00004 0.00009 0.00005 1.78049 A13 1.86362 0.00000 -0.00003 0.00005 0.00002 1.86364 A14 1.87283 0.00000 0.00006 -0.00003 0.00003 1.87286 A15 2.04473 -0.00001 -0.00001 -0.00001 -0.00002 2.04471 A16 1.85762 0.00000 -0.00008 -0.00001 -0.00009 1.85753 A17 1.90262 0.00000 0.00007 0.00002 0.00010 1.90271 A18 1.91336 0.00000 -0.00003 -0.00003 -0.00005 1.91331 A19 2.18627 0.00000 -0.00001 0.00002 0.00000 2.18627 A20 2.07990 0.00000 -0.00007 0.00000 -0.00007 2.07983 A21 1.99007 0.00000 0.00003 0.00000 0.00003 1.99010 A22 1.96418 0.00000 -0.00008 -0.00002 -0.00010 1.96408 A23 1.93406 -0.00001 -0.00006 -0.00002 -0.00008 1.93399 A24 1.93380 0.00001 0.00009 0.00004 0.00013 1.93393 A25 1.88023 0.00000 0.00004 0.00002 0.00006 1.88029 A26 1.85784 0.00000 0.00001 -0.00002 0.00000 1.85783 A27 1.89033 0.00000 -0.00001 -0.00001 -0.00001 1.89032 A28 1.90987 0.00000 -0.00005 0.00003 -0.00002 1.90985 A29 1.93326 0.00000 0.00003 0.00000 0.00004 1.93330 A30 1.93164 0.00000 0.00002 -0.00004 -0.00002 1.93162 A31 1.89679 0.00000 0.00000 0.00002 0.00002 1.89681 A32 1.89348 0.00000 -0.00002 -0.00001 -0.00002 1.89345 A33 1.89802 0.00000 0.00001 0.00000 0.00001 1.89803 A34 1.90031 0.00001 -0.00003 0.00003 0.00000 1.90032 A35 1.76089 0.00001 -0.00005 -0.00001 -0.00006 1.76083 A36 1.92008 0.00000 0.00005 -0.00007 -0.00001 1.92007 D1 1.03250 0.00000 0.00022 0.00021 0.00044 1.03293 D2 -3.07176 0.00000 0.00017 0.00011 0.00028 -3.07148 D3 -1.10605 0.00000 0.00014 0.00019 0.00033 -1.10571 D4 -1.05368 0.00000 0.00017 0.00022 0.00039 -1.05329 D5 1.12525 0.00000 0.00011 0.00012 0.00024 1.12548 D6 3.09096 0.00000 0.00008 0.00021 0.00029 3.09125 D7 3.14038 0.00000 0.00015 0.00020 0.00035 3.14073 D8 -0.96388 0.00000 0.00009 0.00010 0.00020 -0.96368 D9 1.00184 0.00000 0.00006 0.00019 0.00025 1.00208 D10 1.12095 0.00000 -0.00009 0.00001 -0.00008 1.12087 D11 -0.86510 0.00000 -0.00001 0.00001 0.00000 -0.86511 D12 -3.02452 0.00000 -0.00002 0.00007 0.00005 -3.02447 D13 -1.05682 0.00000 -0.00005 0.00013 0.00008 -1.05674 D14 -3.04287 0.00000 0.00003 0.00013 0.00015 -3.04272 D15 1.08090 0.00000 0.00002 0.00019 0.00021 1.08111 D16 -3.02564 0.00000 -0.00001 0.00001 0.00000 -3.02564 D17 1.27149 0.00000 0.00006 0.00001 0.00008 1.27156 D18 -0.88793 0.00000 0.00006 0.00008 0.00013 -0.88779 D19 -1.09246 0.00000 0.00029 0.00035 0.00064 -1.09182 D20 3.09987 0.00000 0.00029 0.00031 0.00060 3.10048 D21 0.99329 0.00000 0.00025 0.00034 0.00058 0.99387 D22 1.07549 0.00000 0.00024 0.00024 0.00049 1.07598 D23 -1.01536 0.00000 0.00025 0.00020 0.00045 -1.01491 D24 -3.12194 0.00000 0.00021 0.00022 0.00043 -3.12151 D25 3.13552 0.00000 0.00027 0.00032 0.00059 3.13610 D26 1.04466 0.00000 0.00028 0.00028 0.00055 1.04521 D27 -1.06192 0.00000 0.00023 0.00030 0.00053 -1.06139 D28 1.19429 0.00000 -0.00013 0.00006 -0.00006 1.19423 D29 -0.94441 0.00000 -0.00018 0.00009 -0.00009 -0.94450 D30 -3.01858 0.00000 -0.00014 0.00006 -0.00009 -3.01866 D31 -1.61145 0.00000 0.00036 -0.00035 0.00002 -1.61143 D32 1.26743 0.00000 0.00011 -0.00026 -0.00015 1.26729 D33 0.50604 0.00000 0.00038 -0.00027 0.00011 0.50615 D34 -2.89827 0.00000 0.00013 -0.00018 -0.00005 -2.89832 D35 2.53306 0.00000 0.00031 -0.00028 0.00003 2.53309 D36 -0.87124 0.00000 0.00006 -0.00019 -0.00013 -0.87138 D37 1.69738 0.00000 0.00070 0.00070 0.00140 1.69878 D38 -0.40916 0.00000 0.00074 0.00071 0.00144 -0.40772 D39 -2.50804 0.00000 0.00072 0.00070 0.00142 -2.50662 D40 -1.19333 0.00000 0.00095 0.00062 0.00157 -1.19175 D41 2.98332 0.00000 0.00099 0.00062 0.00161 2.98493 D42 0.88445 0.00000 0.00098 0.00061 0.00159 0.88604 D43 -0.08535 0.00000 0.00017 -0.00016 0.00001 -0.08534 D44 2.82195 0.00000 -0.00005 -0.00008 -0.00013 2.82182 D45 -2.28748 0.00000 -0.00018 -0.00094 -0.00113 -2.28860 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002673 0.001800 NO RMS Displacement 0.000579 0.001200 YES Predicted change in Energy=-2.880078D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.396732 0.183973 -1.437122 2 6 0 2.199426 -0.669552 -0.790032 3 1 0 2.122759 -1.558524 -1.416429 4 1 0 3.041392 -0.799713 -0.109838 5 6 0 0.910010 -0.466658 -0.007092 6 6 0 -0.288599 -0.280094 -0.972556 7 1 0 -0.398280 -1.216232 -1.523340 8 1 0 -0.000322 0.479158 -1.706723 9 6 0 -1.595712 0.081636 -0.368067 10 6 0 -2.641896 -0.881747 0.047473 11 1 0 -2.603621 -1.107454 1.122671 12 1 0 -2.538707 -1.822140 -0.492876 13 1 0 -3.639552 -0.480386 -0.149194 14 6 0 0.668268 -1.602985 0.974404 15 1 0 0.551140 -2.537015 0.425711 16 1 0 -0.233952 -1.425034 1.556134 17 1 0 1.510706 -1.706937 1.657629 18 8 0 1.031461 0.666104 0.870437 19 8 0 1.101194 1.859275 0.080331 20 1 0 1.862857 2.292900 0.473370 21 8 0 -1.776032 1.343040 0.121055 22 1 0 -0.952114 1.837707 0.068191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089110 0.000000 3 H 1.764026 1.090194 0.000000 4 H 1.773389 1.090189 1.768293 0.000000 5 C 2.163019 1.522089 2.156192 2.159692 0.000000 6 C 2.764450 2.524928 2.765150 3.478955 1.550352 7 H 3.127315 2.754029 2.546415 3.742034 2.138338 8 H 2.430162 2.645515 2.957007 3.665730 2.147561 9 C 4.134363 3.891711 4.197167 4.727176 2.590284 10 C 5.359809 4.917808 5.030205 5.686056 3.576494 11 H 5.764014 5.188396 5.384158 5.786186 3.746010 12 H 5.410605 4.885352 4.759380 5.685910 3.737240 13 H 6.207806 5.877085 5.997707 6.688686 4.551801 14 C 3.463562 2.515746 2.798857 2.729934 1.520859 15 H 3.778906 2.771695 2.611687 3.083242 2.145340 16 H 4.297555 3.463607 3.795791 3.727514 2.161205 17 H 3.733371 2.746187 3.137908 2.507985 2.161116 18 O 2.724196 2.430078 3.371892 2.673833 1.438039 19 O 2.605325 2.891127 3.868493 3.297082 2.335415 20 H 2.895267 3.238145 4.297948 3.360555 2.958703 21 O 4.602532 4.548062 5.097401 5.277525 3.241334 22 H 4.026856 4.117657 4.815945 4.789130 2.963658 6 7 8 9 10 6 C 0.000000 7 H 1.091672 0.000000 8 H 1.094791 1.751099 0.000000 9 C 1.484857 2.110204 2.120211 0.000000 10 C 2.634474 2.759193 3.450677 1.481647 0.000000 11 H 3.230144 3.446265 4.159324 2.156876 1.099300 12 H 2.769654 2.451613 3.634940 2.128186 1.089478 13 H 3.456433 3.596609 4.073158 2.130975 1.093200 14 C 2.540924 2.743325 3.459881 3.125026 3.512346 15 H 2.784602 2.538635 3.734794 3.477987 3.616415 16 H 2.776355 3.090916 3.785071 2.797677 2.892994 17 H 3.491598 3.742136 4.287316 4.117314 4.529641 18 O 2.456516 3.364151 2.782316 2.962690 4.070216 19 O 2.759890 3.778746 2.512294 3.261038 4.639504 20 H 3.652364 4.627483 3.393214 4.190395 5.527438 21 O 2.458252 3.339477 2.690763 1.364879 2.388474 22 H 2.451221 3.488015 2.429379 1.920502 3.201753 11 12 13 14 15 11 H 0.000000 12 H 1.767762 0.000000 13 H 1.756134 1.769260 0.000000 14 C 3.312521 3.533501 4.591298 0.000000 15 H 3.532976 3.301818 4.703418 1.089585 0.000000 16 H 2.429831 3.109345 3.924107 1.088153 1.769386 17 H 4.192046 4.586468 5.594122 1.089634 1.768451 18 O 4.052524 4.560271 4.916548 2.300322 3.269321 19 O 4.859384 5.208671 5.291632 3.601949 4.444009 20 H 5.650967 6.102536 6.193158 4.105606 5.005092 21 O 2.773636 3.313147 2.621187 3.921973 4.534685 22 H 3.537426 4.028220 3.555719 3.909633 4.639589 16 17 18 19 20 16 H 0.000000 17 H 1.770198 0.000000 18 O 2.538564 2.545716 0.000000 19 O 3.840221 3.920898 1.432756 0.000000 20 H 4.403637 4.186308 1.869585 0.960542 0.000000 21 O 3.478461 4.739838 2.983593 2.923454 3.777284 22 H 3.657214 4.599598 2.439431 2.053456 2.880179 21 22 21 O 0.000000 22 H 0.962461 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.407636 0.128431 1.441270 2 6 0 -2.191613 -0.720227 0.793756 3 1 0 -2.095790 -1.607678 1.419673 4 1 0 -3.030351 -0.868296 0.113238 5 6 0 -0.906696 -0.488864 0.011315 6 6 0 0.287293 -0.276804 0.977241 7 1 0 0.417169 -1.210648 1.527527 8 1 0 -0.017653 0.475572 1.711752 9 6 0 1.586394 0.113639 0.373345 10 6 0 2.653420 -0.826503 -0.042429 11 1 0 2.620374 -1.052374 -1.117766 12 1 0 2.570572 -1.769228 0.497357 13 1 0 3.642046 -0.403632 0.154762 14 6 0 -0.639995 -1.619097 -0.970753 15 1 0 -0.502719 -2.550670 -0.422554 16 1 0 0.258303 -1.421215 -1.552113 17 1 0 -1.479776 -1.740972 -1.654286 18 8 0 -1.052527 0.641488 -0.865609 19 8 0 -1.148442 1.832406 -0.074848 20 1 0 -1.919253 2.249572 -0.467868 21 8 0 1.739351 1.378949 -0.115009 22 1 0 0.904844 1.855534 -0.062110 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1920391 1.2962625 1.0129715 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 515.2727546790 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 515.2580299956 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.94D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-p008.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000012 0.000010 0.000001 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.035356254 A.U. after 10 cycles NFock= 10 Conv=0.91D-09 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000881 0.000002132 -0.000002071 2 6 0.000003163 0.000000752 0.000002635 3 1 0.000000622 0.000002081 -0.000001290 4 1 0.000000879 0.000001816 0.000000793 5 6 0.000009034 0.000009181 0.000011601 6 6 -0.000012043 0.000001354 -0.000019608 7 1 -0.000001112 0.000000215 0.000006883 8 1 0.000001720 0.000000569 -0.000002005 9 6 0.000013779 -0.000011863 0.000014930 10 6 0.000004674 0.000002322 -0.000008614 11 1 -0.000001270 -0.000001647 0.000001415 12 1 0.000000685 -0.000006022 0.000000516 13 1 -0.000002870 -0.000004331 -0.000001238 14 6 -0.000000712 -0.000001693 -0.000000135 15 1 0.000003125 0.000002044 -0.000000696 16 1 -0.000001710 0.000001024 0.000001139 17 1 0.000000906 0.000003452 0.000000994 18 8 -0.000000590 -0.000003353 -0.000008176 19 8 -0.000006698 -0.000007604 0.000002942 20 1 -0.000000200 0.000004328 -0.000000244 21 8 -0.000011574 -0.000000597 0.000001136 22 1 0.000001072 0.000005840 -0.000000908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019608 RMS 0.000005600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012075 RMS 0.000003066 Search for a local minimum. Step number 12 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 3 5 6 7 8 9 10 11 12 DE= -4.35D-08 DEPred=-2.88D-08 R= 1.51D+00 Trust test= 1.51D+00 RLast= 4.34D-03 DXMaxT set to 4.24D-01 ITU= 0 0 0 0 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00167 0.00232 0.00343 0.00362 0.00545 Eigenvalues --- 0.00833 0.01193 0.01973 0.02234 0.04119 Eigenvalues --- 0.04730 0.05532 0.05570 0.05626 0.05689 Eigenvalues --- 0.05733 0.06435 0.07171 0.07319 0.08530 Eigenvalues --- 0.10059 0.13528 0.15513 0.15794 0.15873 Eigenvalues --- 0.15999 0.16000 0.16001 0.16051 0.16107 Eigenvalues --- 0.16271 0.16457 0.17007 0.17654 0.18215 Eigenvalues --- 0.23346 0.24683 0.26778 0.27088 0.29452 Eigenvalues --- 0.29955 0.31688 0.32962 0.33237 0.33719 Eigenvalues --- 0.33871 0.33949 0.34081 0.34151 0.34206 Eigenvalues --- 0.34246 0.34276 0.34395 0.34759 0.35143 Eigenvalues --- 0.39394 0.43767 0.50619 0.52799 0.53502 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.54360941D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.02986 0.23534 -0.28314 -0.05274 0.07067 Iteration 1 RMS(Cart)= 0.00022268 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05812 0.00000 0.00001 0.00000 0.00000 2.05812 R2 2.06017 0.00000 0.00000 0.00000 0.00000 2.06017 R3 2.06016 0.00000 0.00001 -0.00001 0.00000 2.06016 R4 2.87633 0.00000 0.00003 0.00001 0.00004 2.87637 R5 2.92974 0.00001 0.00000 0.00002 0.00003 2.92977 R6 2.87401 0.00000 0.00001 0.00000 0.00001 2.87402 R7 2.71750 -0.00001 -0.00007 -0.00001 -0.00009 2.71741 R8 2.06296 0.00000 0.00001 -0.00001 -0.00001 2.06295 R9 2.06886 0.00000 0.00002 -0.00001 0.00001 2.06887 R10 2.80597 0.00000 0.00002 -0.00001 0.00001 2.80598 R11 2.79991 0.00000 0.00000 0.00000 0.00000 2.79991 R12 2.57925 0.00001 -0.00002 0.00001 -0.00001 2.57924 R13 2.07738 0.00000 0.00001 -0.00001 0.00000 2.07738 R14 2.05882 0.00000 0.00000 0.00000 0.00000 2.05882 R15 2.06585 0.00000 0.00001 0.00000 0.00001 2.06586 R16 2.05902 0.00000 0.00000 -0.00001 0.00000 2.05902 R17 2.05631 0.00000 0.00001 0.00000 0.00001 2.05632 R18 2.05911 0.00000 0.00001 -0.00001 0.00000 2.05911 R19 2.70752 -0.00001 0.00002 -0.00002 0.00000 2.70752 R20 1.81516 0.00000 0.00001 -0.00001 0.00001 1.81517 R21 1.81879 0.00001 0.00000 0.00001 0.00001 1.81880 A1 1.88641 0.00000 0.00002 -0.00002 0.00000 1.88641 A2 1.90113 0.00000 -0.00001 0.00001 0.00000 1.90112 A3 1.93331 0.00000 -0.00002 0.00000 -0.00002 1.93329 A4 1.89172 0.00000 0.00001 0.00000 0.00001 1.89173 A5 1.92269 0.00000 0.00001 0.00000 0.00000 1.92269 A6 1.92755 0.00000 0.00000 0.00001 0.00001 1.92755 A7 1.92906 0.00000 -0.00001 0.00001 -0.00001 1.92906 A8 1.94660 0.00000 -0.00001 0.00000 -0.00001 1.94659 A9 1.92554 0.00000 0.00002 0.00002 0.00003 1.92557 A10 1.94863 0.00000 -0.00002 -0.00003 -0.00005 1.94858 A11 1.92892 0.00000 0.00003 0.00000 0.00004 1.92896 A12 1.78049 0.00000 0.00000 0.00000 0.00000 1.78049 A13 1.86364 0.00000 -0.00002 -0.00001 -0.00003 1.86361 A14 1.87286 0.00000 0.00003 0.00000 0.00003 1.87289 A15 2.04471 0.00000 -0.00001 -0.00001 -0.00002 2.04468 A16 1.85753 0.00000 -0.00003 0.00003 0.00000 1.85753 A17 1.90271 0.00000 0.00002 -0.00004 -0.00002 1.90269 A18 1.91331 0.00000 0.00000 0.00003 0.00004 1.91334 A19 2.18627 -0.00001 0.00000 0.00001 0.00001 2.18628 A20 2.07983 0.00001 -0.00001 0.00005 0.00004 2.07987 A21 1.99010 -0.00001 0.00002 0.00000 0.00002 1.99012 A22 1.96408 0.00000 0.00000 -0.00002 -0.00002 1.96406 A23 1.93399 0.00000 -0.00003 0.00003 0.00000 1.93398 A24 1.93393 0.00000 0.00002 0.00002 0.00004 1.93398 A25 1.88029 0.00000 0.00000 0.00000 0.00001 1.88030 A26 1.85783 0.00000 0.00000 -0.00002 -0.00001 1.85782 A27 1.89032 0.00000 0.00000 -0.00001 -0.00001 1.89031 A28 1.90985 0.00000 -0.00002 0.00000 -0.00002 1.90982 A29 1.93330 0.00000 0.00001 0.00000 0.00001 1.93331 A30 1.93162 0.00000 0.00001 -0.00002 -0.00001 1.93160 A31 1.89681 0.00000 0.00001 0.00001 0.00002 1.89683 A32 1.89345 0.00000 -0.00001 0.00001 0.00000 1.89345 A33 1.89803 0.00000 0.00000 0.00000 0.00000 1.89804 A34 1.90032 0.00000 -0.00001 0.00000 -0.00001 1.90030 A35 1.76083 0.00000 -0.00001 -0.00002 -0.00002 1.76081 A36 1.92007 0.00001 0.00003 0.00000 0.00003 1.92010 D1 1.03293 0.00000 0.00015 0.00006 0.00021 1.03315 D2 -3.07148 0.00000 0.00010 0.00003 0.00013 -3.07135 D3 -1.10571 0.00000 0.00010 0.00004 0.00015 -1.10557 D4 -1.05329 0.00000 0.00013 0.00009 0.00022 -1.05307 D5 1.12548 0.00000 0.00009 0.00005 0.00014 1.12562 D6 3.09125 0.00000 0.00009 0.00006 0.00015 3.09140 D7 3.14073 0.00000 0.00012 0.00008 0.00020 3.14093 D8 -0.96368 0.00000 0.00008 0.00005 0.00012 -0.96356 D9 1.00208 0.00000 0.00007 0.00006 0.00014 1.00222 D10 1.12087 0.00000 -0.00004 0.00007 0.00003 1.12090 D11 -0.86511 0.00000 -0.00001 0.00004 0.00003 -0.86508 D12 -3.02447 0.00000 -0.00003 0.00000 -0.00003 -3.02450 D13 -1.05674 0.00000 0.00000 0.00009 0.00009 -1.05665 D14 -3.04272 0.00000 0.00003 0.00005 0.00008 -3.04263 D15 1.08111 0.00000 0.00001 0.00002 0.00002 1.08113 D16 -3.02564 0.00000 0.00000 0.00010 0.00009 -3.02555 D17 1.27156 0.00000 0.00003 0.00006 0.00009 1.27166 D18 -0.88779 0.00000 0.00000 0.00003 0.00003 -0.88776 D19 -1.09182 0.00000 0.00023 0.00013 0.00036 -1.09146 D20 3.10048 0.00000 0.00022 0.00012 0.00035 3.10082 D21 0.99387 0.00000 0.00021 0.00013 0.00034 0.99421 D22 1.07598 0.00000 0.00019 0.00012 0.00031 1.07629 D23 -1.01491 0.00000 0.00018 0.00011 0.00029 -1.01462 D24 -3.12151 0.00000 0.00017 0.00012 0.00029 -3.12123 D25 3.13610 0.00000 0.00021 0.00011 0.00033 3.13643 D26 1.04521 0.00000 0.00021 0.00010 0.00031 1.04552 D27 -1.06139 0.00000 0.00020 0.00011 0.00031 -1.06108 D28 1.19423 0.00000 0.00000 0.00013 0.00013 1.19436 D29 -0.94450 0.00000 -0.00002 0.00011 0.00009 -0.94442 D30 -3.01866 0.00000 -0.00001 0.00014 0.00013 -3.01853 D31 -1.61143 0.00000 -0.00005 -0.00012 -0.00017 -1.61160 D32 1.26729 0.00000 0.00003 0.00015 0.00018 1.26746 D33 0.50615 0.00000 -0.00006 -0.00017 -0.00024 0.50591 D34 -2.89832 0.00000 0.00002 0.00009 0.00011 -2.89821 D35 2.53309 0.00000 -0.00008 -0.00014 -0.00023 2.53286 D36 -0.87138 0.00000 0.00000 0.00012 0.00012 -0.87126 D37 1.69878 0.00000 0.00014 0.00053 0.00068 1.69945 D38 -0.40772 0.00000 0.00016 0.00052 0.00068 -0.40704 D39 -2.50662 0.00000 0.00016 0.00051 0.00067 -2.50594 D40 -1.19175 0.00000 0.00007 0.00027 0.00034 -1.19141 D41 2.98493 0.00000 0.00009 0.00026 0.00035 2.98528 D42 0.88604 0.00000 0.00009 0.00025 0.00034 0.88638 D43 -0.08534 0.00000 0.00002 -0.00011 -0.00008 -0.08542 D44 2.82182 0.00000 0.00009 0.00013 0.00022 2.82204 D45 -2.28860 0.00000 -0.00018 0.00015 -0.00004 -2.28864 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000894 0.001800 YES RMS Displacement 0.000223 0.001200 YES Predicted change in Energy=-8.094294D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0891 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0902 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5221 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5504 -DE/DX = 0.0 ! ! R6 R(5,14) 1.5209 -DE/DX = 0.0 ! ! R7 R(5,18) 1.438 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0917 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0948 -DE/DX = 0.0 ! ! R10 R(6,9) 1.4849 -DE/DX = 0.0 ! ! R11 R(9,10) 1.4816 -DE/DX = 0.0 ! ! R12 R(9,21) 1.3649 -DE/DX = 0.0 ! ! R13 R(10,11) 1.0993 -DE/DX = 0.0 ! ! R14 R(10,12) 1.0895 -DE/DX = 0.0 ! ! R15 R(10,13) 1.0932 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0896 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0882 -DE/DX = 0.0 ! ! R18 R(14,17) 1.0896 -DE/DX = 0.0 ! ! R19 R(18,19) 1.4328 -DE/DX = 0.0 ! ! R20 R(19,20) 0.9605 -DE/DX = 0.0 ! ! R21 R(21,22) 0.9625 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.0834 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.9265 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.7703 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.3878 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.1619 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.4403 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.5272 -DE/DX = 0.0 ! ! A8 A(2,5,14) 111.5318 -DE/DX = 0.0 ! ! A9 A(2,5,18) 110.3252 -DE/DX = 0.0 ! ! A10 A(6,5,14) 111.6485 -DE/DX = 0.0 ! ! A11 A(6,5,18) 110.5188 -DE/DX = 0.0 ! ! A12 A(14,5,18) 102.0145 -DE/DX = 0.0 ! ! A13 A(5,6,7) 106.7787 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.3068 -DE/DX = 0.0 ! ! A15 A(5,6,9) 117.1532 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.4287 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.0175 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.6243 -DE/DX = 0.0 ! ! A19 A(6,9,10) 125.2642 -DE/DX = 0.0 ! ! A20 A(6,9,21) 119.1654 -DE/DX = 0.0 ! ! A21 A(10,9,21) 114.0244 -DE/DX = 0.0 ! ! A22 A(9,10,11) 112.5336 -DE/DX = 0.0 ! ! A23 A(9,10,12) 110.8093 -DE/DX = 0.0 ! ! A24 A(9,10,13) 110.8062 -DE/DX = 0.0 ! ! A25 A(11,10,12) 107.7326 -DE/DX = 0.0 ! ! A26 A(11,10,13) 106.446 -DE/DX = 0.0 ! ! A27 A(12,10,13) 108.3074 -DE/DX = 0.0 ! ! A28 A(5,14,15) 109.4261 -DE/DX = 0.0 ! ! A29 A(5,14,16) 110.7697 -DE/DX = 0.0 ! ! A30 A(5,14,17) 110.6735 -DE/DX = 0.0 ! ! A31 A(15,14,16) 108.6794 -DE/DX = 0.0 ! ! A32 A(15,14,17) 108.4868 -DE/DX = 0.0 ! ! A33 A(16,14,17) 108.7492 -DE/DX = 0.0 ! ! A34 A(5,18,19) 108.88 -DE/DX = 0.0 ! ! A35 A(18,19,20) 100.8882 -DE/DX = 0.0 ! ! A36 A(9,21,22) 110.012 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 59.1827 -DE/DX = 0.0 ! ! D2 D(1,2,5,14) -175.9829 -DE/DX = 0.0 ! ! D3 D(1,2,5,18) -63.3528 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -60.349 -DE/DX = 0.0 ! ! D5 D(3,2,5,14) 64.4854 -DE/DX = 0.0 ! ! D6 D(3,2,5,18) 177.1155 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 179.9507 -DE/DX = 0.0 ! ! D8 D(4,2,5,14) -55.2149 -DE/DX = 0.0 ! ! D9 D(4,2,5,18) 57.4152 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 64.2213 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -49.5669 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) -173.2891 -DE/DX = 0.0 ! ! D13 D(14,5,6,7) -60.5467 -DE/DX = 0.0 ! ! D14 D(14,5,6,8) -174.3349 -DE/DX = 0.0 ! ! D15 D(14,5,6,9) 61.9429 -DE/DX = 0.0 ! ! D16 D(18,5,6,7) -173.3565 -DE/DX = 0.0 ! ! D17 D(18,5,6,8) 72.8553 -DE/DX = 0.0 ! ! D18 D(18,5,6,9) -50.8669 -DE/DX = 0.0 ! ! D19 D(2,5,14,15) -62.5565 -DE/DX = 0.0 ! ! D20 D(2,5,14,16) 177.6442 -DE/DX = 0.0 ! ! D21 D(2,5,14,17) 56.9447 -DE/DX = 0.0 ! ! D22 D(6,5,14,15) 61.6491 -DE/DX = 0.0 ! ! D23 D(6,5,14,16) -58.1501 -DE/DX = 0.0 ! ! D24 D(6,5,14,17) -178.8496 -DE/DX = 0.0 ! ! D25 D(18,5,14,15) 179.6855 -DE/DX = 0.0 ! ! D26 D(18,5,14,16) 59.8862 -DE/DX = 0.0 ! ! D27 D(18,5,14,17) -60.8133 -DE/DX = 0.0 ! ! D28 D(2,5,18,19) 68.4243 -DE/DX = 0.0 ! ! D29 D(6,5,18,19) -54.116 -DE/DX = 0.0 ! ! D30 D(14,5,18,19) -172.9566 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -92.3283 -DE/DX = 0.0 ! ! D32 D(5,6,9,21) 72.6101 -DE/DX = 0.0 ! ! D33 D(7,6,9,10) 29.0 -DE/DX = 0.0 ! ! D34 D(7,6,9,21) -166.0616 -DE/DX = 0.0 ! ! D35 D(8,6,9,10) 145.1354 -DE/DX = 0.0 ! ! D36 D(8,6,9,21) -49.9262 -DE/DX = 0.0 ! ! D37 D(6,9,10,11) 97.3328 -DE/DX = 0.0 ! ! D38 D(6,9,10,12) -23.3607 -DE/DX = 0.0 ! ! D39 D(6,9,10,13) -143.6185 -DE/DX = 0.0 ! ! D40 D(21,9,10,11) -68.2824 -DE/DX = 0.0 ! ! D41 D(21,9,10,12) 171.0241 -DE/DX = 0.0 ! ! D42 D(21,9,10,13) 50.7663 -DE/DX = 0.0 ! ! D43 D(6,9,21,22) -4.8895 -DE/DX = 0.0 ! ! D44 D(10,9,21,22) 161.6782 -DE/DX = 0.0 ! ! D45 D(5,18,19,20) -131.1274 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.396732 0.183973 -1.437122 2 6 0 2.199426 -0.669552 -0.790032 3 1 0 2.122759 -1.558524 -1.416429 4 1 0 3.041392 -0.799713 -0.109838 5 6 0 0.910010 -0.466658 -0.007092 6 6 0 -0.288599 -0.280094 -0.972556 7 1 0 -0.398280 -1.216232 -1.523340 8 1 0 -0.000322 0.479158 -1.706723 9 6 0 -1.595712 0.081636 -0.368067 10 6 0 -2.641896 -0.881747 0.047473 11 1 0 -2.603621 -1.107454 1.122671 12 1 0 -2.538707 -1.822140 -0.492876 13 1 0 -3.639552 -0.480386 -0.149194 14 6 0 0.668268 -1.602985 0.974404 15 1 0 0.551140 -2.537015 0.425711 16 1 0 -0.233952 -1.425034 1.556134 17 1 0 1.510706 -1.706937 1.657629 18 8 0 1.031461 0.666104 0.870437 19 8 0 1.101194 1.859275 0.080331 20 1 0 1.862857 2.292900 0.473370 21 8 0 -1.776032 1.343040 0.121055 22 1 0 -0.952114 1.837707 0.068191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089110 0.000000 3 H 1.764026 1.090194 0.000000 4 H 1.773389 1.090189 1.768293 0.000000 5 C 2.163019 1.522089 2.156192 2.159692 0.000000 6 C 2.764450 2.524928 2.765150 3.478955 1.550352 7 H 3.127315 2.754029 2.546415 3.742034 2.138338 8 H 2.430162 2.645515 2.957007 3.665730 2.147561 9 C 4.134363 3.891711 4.197167 4.727176 2.590284 10 C 5.359809 4.917808 5.030205 5.686056 3.576494 11 H 5.764014 5.188396 5.384158 5.786186 3.746010 12 H 5.410605 4.885352 4.759380 5.685910 3.737240 13 H 6.207806 5.877085 5.997707 6.688686 4.551801 14 C 3.463562 2.515746 2.798857 2.729934 1.520859 15 H 3.778906 2.771695 2.611687 3.083242 2.145340 16 H 4.297555 3.463607 3.795791 3.727514 2.161205 17 H 3.733371 2.746187 3.137908 2.507985 2.161116 18 O 2.724196 2.430078 3.371892 2.673833 1.438039 19 O 2.605325 2.891127 3.868493 3.297082 2.335415 20 H 2.895267 3.238145 4.297948 3.360555 2.958703 21 O 4.602532 4.548062 5.097401 5.277525 3.241334 22 H 4.026856 4.117657 4.815945 4.789130 2.963658 6 7 8 9 10 6 C 0.000000 7 H 1.091672 0.000000 8 H 1.094791 1.751099 0.000000 9 C 1.484857 2.110204 2.120211 0.000000 10 C 2.634474 2.759193 3.450677 1.481647 0.000000 11 H 3.230144 3.446265 4.159324 2.156876 1.099300 12 H 2.769654 2.451613 3.634940 2.128186 1.089478 13 H 3.456433 3.596609 4.073158 2.130975 1.093200 14 C 2.540924 2.743325 3.459881 3.125026 3.512346 15 H 2.784602 2.538635 3.734794 3.477987 3.616415 16 H 2.776355 3.090916 3.785071 2.797677 2.892994 17 H 3.491598 3.742136 4.287316 4.117314 4.529641 18 O 2.456516 3.364151 2.782316 2.962690 4.070216 19 O 2.759890 3.778746 2.512294 3.261038 4.639504 20 H 3.652364 4.627483 3.393214 4.190395 5.527438 21 O 2.458252 3.339477 2.690763 1.364879 2.388474 22 H 2.451221 3.488015 2.429379 1.920502 3.201753 11 12 13 14 15 11 H 0.000000 12 H 1.767762 0.000000 13 H 1.756134 1.769260 0.000000 14 C 3.312521 3.533501 4.591298 0.000000 15 H 3.532976 3.301818 4.703418 1.089585 0.000000 16 H 2.429831 3.109345 3.924107 1.088153 1.769386 17 H 4.192046 4.586468 5.594122 1.089634 1.768451 18 O 4.052524 4.560271 4.916548 2.300322 3.269321 19 O 4.859384 5.208671 5.291632 3.601949 4.444009 20 H 5.650967 6.102536 6.193158 4.105606 5.005092 21 O 2.773636 3.313147 2.621187 3.921973 4.534685 22 H 3.537426 4.028220 3.555719 3.909633 4.639589 16 17 18 19 20 16 H 0.000000 17 H 1.770198 0.000000 18 O 2.538564 2.545716 0.000000 19 O 3.840221 3.920898 1.432756 0.000000 20 H 4.403637 4.186308 1.869585 0.960542 0.000000 21 O 3.478461 4.739838 2.983593 2.923454 3.777284 22 H 3.657214 4.599598 2.439431 2.053456 2.880179 21 22 21 O 0.000000 22 H 0.962461 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.407636 0.128431 1.441270 2 6 0 -2.191613 -0.720227 0.793756 3 1 0 -2.095790 -1.607678 1.419673 4 1 0 -3.030351 -0.868296 0.113238 5 6 0 -0.906696 -0.488864 0.011315 6 6 0 0.287293 -0.276804 0.977241 7 1 0 0.417169 -1.210648 1.527527 8 1 0 -0.017653 0.475572 1.711752 9 6 0 1.586394 0.113639 0.373345 10 6 0 2.653420 -0.826503 -0.042429 11 1 0 2.620374 -1.052374 -1.117766 12 1 0 2.570572 -1.769228 0.497357 13 1 0 3.642046 -0.403632 0.154762 14 6 0 -0.639995 -1.619097 -0.970753 15 1 0 -0.502719 -2.550670 -0.422554 16 1 0 0.258303 -1.421215 -1.552113 17 1 0 -1.479776 -1.740972 -1.654286 18 8 0 -1.052527 0.641488 -0.865609 19 8 0 -1.148442 1.832406 -0.074848 20 1 0 -1.919253 2.249572 -0.467868 21 8 0 1.739351 1.378949 -0.115009 22 1 0 0.904844 1.855534 -0.062110 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1920391 1.2962625 1.0129715 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.32495 -19.31894 -19.25836 -10.35521 -10.31819 Alpha occ. eigenvalues -- -10.28671 -10.28096 -10.27950 -10.26993 -1.24486 Alpha occ. eigenvalues -- -1.14059 -1.03534 -0.89842 -0.85207 -0.80225 Alpha occ. eigenvalues -- -0.79531 -0.68436 -0.67121 -0.62749 -0.60255 Alpha occ. eigenvalues -- -0.57540 -0.55723 -0.53842 -0.52568 -0.50196 Alpha occ. eigenvalues -- -0.48996 -0.48218 -0.47207 -0.46882 -0.45894 Alpha occ. eigenvalues -- -0.45162 -0.43781 -0.42719 -0.40937 -0.40549 Alpha occ. eigenvalues -- -0.35634 -0.21488 Alpha virt. eigenvalues -- 0.02556 0.03332 0.03753 0.03882 0.05079 Alpha virt. eigenvalues -- 0.05337 0.05624 0.05971 0.06251 0.07407 Alpha virt. eigenvalues -- 0.07646 0.07996 0.08652 0.08976 0.10147 Alpha virt. eigenvalues -- 0.11116 0.11560 0.11817 0.12071 0.12380 Alpha virt. eigenvalues -- 0.12696 0.13209 0.13645 0.13951 0.14393 Alpha virt. eigenvalues -- 0.14696 0.15194 0.15547 0.16132 0.16319 Alpha virt. eigenvalues -- 0.16825 0.17421 0.17594 0.18194 0.18881 Alpha virt. eigenvalues -- 0.19355 0.19652 0.20221 0.21267 0.22051 Alpha virt. eigenvalues -- 0.22106 0.22513 0.23302 0.23947 0.24101 Alpha virt. eigenvalues -- 0.24683 0.25162 0.25955 0.26164 0.26358 Alpha virt. eigenvalues -- 0.26917 0.27334 0.27917 0.28296 0.29018 Alpha virt. eigenvalues -- 0.29542 0.30014 0.30752 0.30895 0.31573 Alpha virt. eigenvalues -- 0.32202 0.32953 0.33178 0.33679 0.34053 Alpha virt. eigenvalues -- 0.34563 0.34925 0.35343 0.36064 0.36132 Alpha virt. eigenvalues -- 0.37039 0.37160 0.37446 0.37796 0.37987 Alpha virt. eigenvalues -- 0.38458 0.38918 0.39235 0.39961 0.40198 Alpha virt. eigenvalues -- 0.40238 0.40906 0.41940 0.42279 0.42487 Alpha virt. eigenvalues -- 0.42532 0.42989 0.43415 0.43935 0.44443 Alpha virt. eigenvalues -- 0.44845 0.45019 0.45949 0.46336 0.46678 Alpha virt. eigenvalues -- 0.47281 0.47629 0.48348 0.48531 0.48755 Alpha virt. eigenvalues -- 0.49352 0.49968 0.50474 0.51004 0.51184 Alpha virt. eigenvalues -- 0.51584 0.52649 0.53026 0.53460 0.53996 Alpha virt. eigenvalues -- 0.54462 0.54758 0.55005 0.55539 0.56066 Alpha virt. eigenvalues -- 0.56837 0.57691 0.58175 0.59057 0.59401 Alpha virt. eigenvalues -- 0.59623 0.60153 0.60736 0.61074 0.61539 Alpha virt. eigenvalues -- 0.62494 0.63545 0.63929 0.64443 0.65234 Alpha virt. eigenvalues -- 0.65572 0.66016 0.66372 0.68136 0.69277 Alpha virt. eigenvalues -- 0.69803 0.70191 0.70502 0.71099 0.72108 Alpha virt. eigenvalues -- 0.72284 0.73032 0.74068 0.74610 0.75454 Alpha virt. eigenvalues -- 0.75980 0.76439 0.76697 0.77299 0.78571 Alpha virt. eigenvalues -- 0.78902 0.79157 0.79800 0.80510 0.80748 Alpha virt. eigenvalues -- 0.81208 0.82428 0.82520 0.83097 0.84002 Alpha virt. eigenvalues -- 0.84457 0.85261 0.85549 0.85968 0.86808 Alpha virt. eigenvalues -- 0.87598 0.88075 0.88432 0.88954 0.89669 Alpha virt. eigenvalues -- 0.90648 0.91423 0.91583 0.91736 0.91936 Alpha virt. eigenvalues -- 0.93642 0.94147 0.94377 0.94892 0.95169 Alpha virt. eigenvalues -- 0.95840 0.96463 0.97386 0.97924 0.98779 Alpha virt. eigenvalues -- 0.99261 0.99598 1.00217 1.00973 1.01360 Alpha virt. eigenvalues -- 1.02373 1.03371 1.03908 1.04136 1.04335 Alpha virt. eigenvalues -- 1.05119 1.05612 1.06058 1.06917 1.06987 Alpha virt. eigenvalues -- 1.08427 1.09269 1.09575 1.09931 1.10794 Alpha virt. eigenvalues -- 1.11304 1.12205 1.13056 1.14164 1.14603 Alpha virt. eigenvalues -- 1.15190 1.15357 1.16366 1.17033 1.17456 Alpha virt. eigenvalues -- 1.18062 1.18549 1.19365 1.20078 1.20756 Alpha virt. eigenvalues -- 1.21300 1.22557 1.22722 1.22945 1.24372 Alpha virt. eigenvalues -- 1.25508 1.25683 1.26372 1.26900 1.27560 Alpha virt. eigenvalues -- 1.28513 1.28831 1.29322 1.30182 1.31637 Alpha virt. eigenvalues -- 1.31940 1.32846 1.33260 1.34447 1.34937 Alpha virt. eigenvalues -- 1.36228 1.36531 1.37674 1.38515 1.39096 Alpha virt. eigenvalues -- 1.39698 1.40551 1.42185 1.42690 1.43594 Alpha virt. eigenvalues -- 1.44269 1.44866 1.45181 1.45638 1.46141 Alpha virt. eigenvalues -- 1.46746 1.47935 1.48973 1.49137 1.50065 Alpha virt. eigenvalues -- 1.50315 1.51100 1.51792 1.53307 1.53420 Alpha virt. eigenvalues -- 1.55019 1.55821 1.56269 1.57065 1.57318 Alpha virt. eigenvalues -- 1.57779 1.58293 1.58359 1.59420 1.60066 Alpha virt. eigenvalues -- 1.60187 1.60456 1.61125 1.61979 1.62064 Alpha virt. eigenvalues -- 1.62842 1.64246 1.64798 1.65136 1.66075 Alpha virt. eigenvalues -- 1.66471 1.67241 1.68010 1.68672 1.69184 Alpha virt. eigenvalues -- 1.70346 1.70500 1.72151 1.72791 1.73693 Alpha virt. eigenvalues -- 1.74157 1.74757 1.75820 1.76367 1.77249 Alpha virt. eigenvalues -- 1.77541 1.77916 1.78945 1.79605 1.80027 Alpha virt. eigenvalues -- 1.81395 1.82358 1.82721 1.82832 1.84307 Alpha virt. eigenvalues -- 1.85929 1.86732 1.87144 1.88270 1.89378 Alpha virt. eigenvalues -- 1.90815 1.91673 1.91989 1.92462 1.93540 Alpha virt. eigenvalues -- 1.94173 1.94978 1.95078 1.96266 1.97653 Alpha virt. eigenvalues -- 1.98955 1.99417 1.99877 2.00920 2.01628 Alpha virt. eigenvalues -- 2.02529 2.03483 2.04927 2.05336 2.06768 Alpha virt. eigenvalues -- 2.07273 2.08425 2.09544 2.10016 2.10821 Alpha virt. eigenvalues -- 2.11240 2.12157 2.13138 2.13908 2.14543 Alpha virt. eigenvalues -- 2.15963 2.16950 2.17672 2.19026 2.20777 Alpha virt. eigenvalues -- 2.21695 2.23110 2.23444 2.24277 2.25608 Alpha virt. eigenvalues -- 2.27927 2.28460 2.28774 2.30880 2.31776 Alpha virt. eigenvalues -- 2.33224 2.34271 2.35517 2.36652 2.37736 Alpha virt. eigenvalues -- 2.37963 2.39345 2.40400 2.42979 2.44488 Alpha virt. eigenvalues -- 2.45520 2.46614 2.48995 2.49927 2.51641 Alpha virt. eigenvalues -- 2.52021 2.54247 2.55061 2.56403 2.57254 Alpha virt. eigenvalues -- 2.59158 2.60600 2.61810 2.64341 2.66004 Alpha virt. eigenvalues -- 2.66364 2.69032 2.70342 2.73544 2.74288 Alpha virt. eigenvalues -- 2.75688 2.77585 2.78580 2.82718 2.85424 Alpha virt. eigenvalues -- 2.86977 2.88966 2.90592 2.92081 2.95435 Alpha virt. eigenvalues -- 2.96976 2.97931 2.99561 3.00938 3.01273 Alpha virt. eigenvalues -- 3.03934 3.04982 3.08257 3.08993 3.11635 Alpha virt. eigenvalues -- 3.12794 3.15729 3.17369 3.19316 3.20650 Alpha virt. eigenvalues -- 3.23206 3.25605 3.26715 3.28318 3.29986 Alpha virt. eigenvalues -- 3.30846 3.31681 3.33289 3.34620 3.38036 Alpha virt. eigenvalues -- 3.38677 3.39966 3.40682 3.41662 3.42838 Alpha virt. eigenvalues -- 3.43828 3.45167 3.46390 3.47591 3.49718 Alpha virt. eigenvalues -- 3.50080 3.51284 3.52274 3.53644 3.55190 Alpha virt. eigenvalues -- 3.55617 3.55984 3.57120 3.58884 3.59006 Alpha virt. eigenvalues -- 3.60103 3.62176 3.63268 3.64457 3.65312 Alpha virt. eigenvalues -- 3.65464 3.66373 3.67806 3.68488 3.68850 Alpha virt. eigenvalues -- 3.70695 3.71807 3.72693 3.74675 3.76188 Alpha virt. eigenvalues -- 3.77409 3.78045 3.79127 3.79391 3.80981 Alpha virt. eigenvalues -- 3.82276 3.82749 3.83284 3.84020 3.84411 Alpha virt. eigenvalues -- 3.86206 3.87876 3.89670 3.90770 3.92223 Alpha virt. eigenvalues -- 3.93535 3.94806 3.94995 3.95760 3.97627 Alpha virt. eigenvalues -- 3.98115 3.98644 3.99094 4.00119 4.01738 Alpha virt. eigenvalues -- 4.02609 4.04844 4.06285 4.08333 4.08793 Alpha virt. eigenvalues -- 4.09853 4.10248 4.12247 4.13555 4.14842 Alpha virt. eigenvalues -- 4.16685 4.17512 4.19196 4.19747 4.21220 Alpha virt. eigenvalues -- 4.22577 4.23288 4.24932 4.25641 4.27219 Alpha virt. eigenvalues -- 4.28626 4.30223 4.30551 4.32482 4.32762 Alpha virt. eigenvalues -- 4.33851 4.35744 4.37014 4.37193 4.38752 Alpha virt. eigenvalues -- 4.41219 4.42824 4.42953 4.44936 4.45617 Alpha virt. eigenvalues -- 4.47548 4.48385 4.50689 4.51553 4.52359 Alpha virt. eigenvalues -- 4.54553 4.56036 4.56584 4.58108 4.58924 Alpha virt. eigenvalues -- 4.59569 4.61011 4.62294 4.63023 4.64893 Alpha virt. eigenvalues -- 4.65605 4.65980 4.68101 4.69555 4.71909 Alpha virt. eigenvalues -- 4.72699 4.74581 4.75636 4.77441 4.78370 Alpha virt. eigenvalues -- 4.79389 4.80389 4.83312 4.84404 4.85117 Alpha virt. eigenvalues -- 4.86649 4.87940 4.89841 4.90542 4.92408 Alpha virt. eigenvalues -- 4.94151 4.94547 4.96963 5.00025 5.02040 Alpha virt. eigenvalues -- 5.03041 5.04421 5.06444 5.07469 5.09558 Alpha virt. eigenvalues -- 5.10595 5.11201 5.12479 5.13866 5.15935 Alpha virt. eigenvalues -- 5.16665 5.17283 5.18850 5.20794 5.22256 Alpha virt. eigenvalues -- 5.22658 5.24496 5.26116 5.27398 5.28483 Alpha virt. eigenvalues -- 5.30047 5.30757 5.33741 5.33958 5.34294 Alpha virt. eigenvalues -- 5.35234 5.39618 5.40871 5.42023 5.43573 Alpha virt. eigenvalues -- 5.43970 5.48729 5.49042 5.51415 5.52898 Alpha virt. eigenvalues -- 5.54467 5.55279 5.56734 5.61003 5.62140 Alpha virt. eigenvalues -- 5.65036 5.66562 5.68054 5.70867 5.76239 Alpha virt. eigenvalues -- 5.82686 5.85663 5.86740 5.88972 5.90273 Alpha virt. eigenvalues -- 5.91493 5.95492 5.97429 5.98470 6.00111 Alpha virt. eigenvalues -- 6.00797 6.04547 6.08080 6.10207 6.11859 Alpha virt. eigenvalues -- 6.15285 6.24824 6.31656 6.34847 6.36185 Alpha virt. eigenvalues -- 6.41664 6.47740 6.51025 6.53018 6.59023 Alpha virt. eigenvalues -- 6.60379 6.63162 6.64359 6.66704 6.68893 Alpha virt. eigenvalues -- 6.72275 6.74386 6.75984 6.77652 6.80617 Alpha virt. eigenvalues -- 6.83262 6.90670 6.93077 6.98430 6.99066 Alpha virt. eigenvalues -- 7.02652 7.03852 7.06605 7.11635 7.12912 Alpha virt. eigenvalues -- 7.14372 7.21045 7.22621 7.29499 7.33376 Alpha virt. eigenvalues -- 7.37071 7.38770 7.39295 7.58108 7.61670 Alpha virt. eigenvalues -- 7.74303 7.82051 7.95711 8.00374 8.23938 Alpha virt. eigenvalues -- 8.27143 8.43662 15.51660 15.77354 15.95854 Alpha virt. eigenvalues -- 16.38026 17.46250 17.69779 18.15392 18.91967 Alpha virt. eigenvalues -- 20.22611 Beta occ. eigenvalues -- -19.32490 -19.31899 -19.25483 -10.35390 -10.30729 Beta occ. eigenvalues -- -10.28759 -10.28098 -10.27945 -10.27070 -1.24473 Beta occ. eigenvalues -- -1.12951 -1.03481 -0.89437 -0.84088 -0.80148 Beta occ. eigenvalues -- -0.79351 -0.67398 -0.66783 -0.62551 -0.59759 Beta occ. eigenvalues -- -0.56998 -0.55209 -0.53389 -0.52048 -0.49079 Beta occ. eigenvalues -- -0.48543 -0.47841 -0.47143 -0.46679 -0.45597 Beta occ. eigenvalues -- -0.44860 -0.43076 -0.41531 -0.40511 -0.39482 Beta occ. eigenvalues -- -0.35506 Beta virt. eigenvalues -- 0.02673 0.03520 0.03992 0.04243 0.05383 Beta virt. eigenvalues -- 0.05660 0.06013 0.06126 0.06230 0.06792 Beta virt. eigenvalues -- 0.07874 0.08008 0.08355 0.09008 0.09333 Beta virt. eigenvalues -- 0.10421 0.11423 0.11773 0.12178 0.12301 Beta virt. eigenvalues -- 0.12707 0.13025 0.13424 0.13786 0.14108 Beta virt. eigenvalues -- 0.14834 0.14961 0.15423 0.15760 0.16438 Beta virt. eigenvalues -- 0.16575 0.17051 0.17637 0.17890 0.18420 Beta virt. eigenvalues -- 0.19124 0.19590 0.19844 0.20554 0.21481 Beta virt. eigenvalues -- 0.22313 0.22500 0.22687 0.23546 0.24200 Beta virt. eigenvalues -- 0.24462 0.24837 0.25385 0.26215 0.26316 Beta virt. eigenvalues -- 0.26852 0.27276 0.27486 0.28156 0.28601 Beta virt. eigenvalues -- 0.29234 0.29763 0.30306 0.31044 0.31139 Beta virt. eigenvalues -- 0.31863 0.32475 0.33184 0.33567 0.33888 Beta virt. eigenvalues -- 0.34213 0.34718 0.35121 0.35507 0.36268 Beta virt. eigenvalues -- 0.36424 0.37150 0.37313 0.37573 0.38000 Beta virt. eigenvalues -- 0.38141 0.38939 0.39075 0.39389 0.40110 Beta virt. eigenvalues -- 0.40518 0.40724 0.41082 0.42047 0.42426 Beta virt. eigenvalues -- 0.42673 0.42815 0.43149 0.43630 0.44146 Beta virt. eigenvalues -- 0.44638 0.45149 0.45446 0.46086 0.46490 Beta virt. eigenvalues -- 0.46818 0.47512 0.47757 0.48645 0.48672 Beta virt. eigenvalues -- 0.48842 0.49452 0.50046 0.50596 0.51114 Beta virt. eigenvalues -- 0.51350 0.51729 0.52805 0.53266 0.53692 Beta virt. eigenvalues -- 0.54038 0.54759 0.55090 0.55265 0.55624 Beta virt. eigenvalues -- 0.56259 0.56971 0.57773 0.58273 0.59157 Beta virt. eigenvalues -- 0.59479 0.59734 0.60246 0.60922 0.61281 Beta virt. eigenvalues -- 0.61655 0.62613 0.63719 0.64053 0.64604 Beta virt. eigenvalues -- 0.65315 0.65711 0.66119 0.66456 0.68234 Beta virt. eigenvalues -- 0.69421 0.69895 0.70277 0.70563 0.71266 Beta virt. eigenvalues -- 0.72170 0.72627 0.73136 0.74184 0.74722 Beta virt. eigenvalues -- 0.75466 0.76080 0.76580 0.76764 0.77319 Beta virt. eigenvalues -- 0.78634 0.79040 0.79280 0.79876 0.80658 Beta virt. eigenvalues -- 0.80806 0.81365 0.82435 0.82769 0.83177 Beta virt. eigenvalues -- 0.84093 0.84625 0.85403 0.85688 0.86074 Beta virt. eigenvalues -- 0.86907 0.87671 0.88190 0.88526 0.88968 Beta virt. eigenvalues -- 0.89701 0.90674 0.91541 0.91649 0.91855 Beta virt. eigenvalues -- 0.92109 0.93737 0.94208 0.94433 0.94918 Beta virt. eigenvalues -- 0.95225 0.95956 0.96646 0.97517 0.98013 Beta virt. eigenvalues -- 0.98866 0.99410 0.99635 1.00351 1.01134 Beta virt. eigenvalues -- 1.01462 1.02426 1.03390 1.04041 1.04261 Beta virt. eigenvalues -- 1.04428 1.05236 1.05617 1.06204 1.07006 Beta virt. eigenvalues -- 1.07212 1.08502 1.09361 1.09680 1.10049 Beta virt. eigenvalues -- 1.10834 1.11379 1.12389 1.13337 1.14226 Beta virt. eigenvalues -- 1.14650 1.15291 1.15418 1.16425 1.17088 Beta virt. eigenvalues -- 1.17483 1.18108 1.18649 1.19478 1.20150 Beta virt. eigenvalues -- 1.20879 1.21386 1.22637 1.22920 1.23057 Beta virt. eigenvalues -- 1.24564 1.25536 1.25764 1.26467 1.27008 Beta virt. eigenvalues -- 1.27609 1.28544 1.28919 1.29420 1.30313 Beta virt. eigenvalues -- 1.31703 1.32029 1.32934 1.33299 1.34614 Beta virt. eigenvalues -- 1.35075 1.36288 1.36566 1.37777 1.38556 Beta virt. eigenvalues -- 1.39174 1.39805 1.40639 1.42272 1.42833 Beta virt. eigenvalues -- 1.43662 1.44328 1.44949 1.45294 1.45700 Beta virt. eigenvalues -- 1.46227 1.46779 1.48136 1.49076 1.49302 Beta virt. eigenvalues -- 1.50254 1.50473 1.51293 1.51988 1.53422 Beta virt. eigenvalues -- 1.53586 1.55118 1.56092 1.56395 1.57130 Beta virt. eigenvalues -- 1.57547 1.57920 1.58371 1.58447 1.59535 Beta virt. eigenvalues -- 1.60222 1.60320 1.60581 1.61259 1.62089 Beta virt. eigenvalues -- 1.62355 1.62985 1.64405 1.64893 1.65236 Beta virt. eigenvalues -- 1.66237 1.66617 1.67306 1.68100 1.69012 Beta virt. eigenvalues -- 1.69261 1.70434 1.70595 1.72229 1.72936 Beta virt. eigenvalues -- 1.73939 1.74333 1.74892 1.75962 1.76457 Beta virt. eigenvalues -- 1.77360 1.77655 1.78071 1.79228 1.79732 Beta virt. eigenvalues -- 1.80305 1.81487 1.82470 1.82816 1.82978 Beta virt. eigenvalues -- 1.84451 1.86084 1.86836 1.87351 1.88395 Beta virt. eigenvalues -- 1.89554 1.90861 1.91731 1.92065 1.92646 Beta virt. eigenvalues -- 1.93729 1.94347 1.95120 1.95346 1.96389 Beta virt. eigenvalues -- 1.97832 1.99024 1.99485 2.00148 2.01011 Beta virt. eigenvalues -- 2.01796 2.02596 2.03606 2.05139 2.05592 Beta virt. eigenvalues -- 2.06833 2.07415 2.08493 2.09588 2.10135 Beta virt. eigenvalues -- 2.10939 2.11296 2.12400 2.13289 2.13986 Beta virt. eigenvalues -- 2.14647 2.16067 2.17098 2.17794 2.19122 Beta virt. eigenvalues -- 2.20858 2.21836 2.23234 2.23604 2.24547 Beta virt. eigenvalues -- 2.25689 2.27972 2.28667 2.28974 2.31012 Beta virt. eigenvalues -- 2.31993 2.33319 2.34361 2.35630 2.36943 Beta virt. eigenvalues -- 2.37832 2.38184 2.39546 2.40634 2.43034 Beta virt. eigenvalues -- 2.44934 2.45650 2.46743 2.49356 2.50281 Beta virt. eigenvalues -- 2.51784 2.52248 2.54413 2.55336 2.56576 Beta virt. eigenvalues -- 2.57599 2.59421 2.60837 2.62024 2.64502 Beta virt. eigenvalues -- 2.66167 2.66607 2.69380 2.70552 2.74064 Beta virt. eigenvalues -- 2.74511 2.75801 2.77773 2.78779 2.82909 Beta virt. eigenvalues -- 2.85629 2.87082 2.89455 2.90880 2.92219 Beta virt. eigenvalues -- 2.95803 2.97198 2.98343 2.99786 3.01172 Beta virt. eigenvalues -- 3.01580 3.04307 3.05092 3.08753 3.09389 Beta virt. eigenvalues -- 3.11765 3.13184 3.15931 3.17585 3.20026 Beta virt. eigenvalues -- 3.21284 3.23697 3.25903 3.27827 3.28670 Beta virt. eigenvalues -- 3.30395 3.31102 3.31983 3.33879 3.34843 Beta virt. eigenvalues -- 3.38289 3.39017 3.40210 3.40992 3.42004 Beta virt. eigenvalues -- 3.43146 3.44076 3.45514 3.46662 3.47814 Beta virt. eigenvalues -- 3.50196 3.50473 3.51686 3.52530 3.54319 Beta virt. eigenvalues -- 3.55653 3.55926 3.56145 3.57784 3.59058 Beta virt. eigenvalues -- 3.59280 3.60878 3.62641 3.63531 3.64918 Beta virt. eigenvalues -- 3.65794 3.66073 3.66575 3.68030 3.68846 Beta virt. eigenvalues -- 3.69162 3.70883 3.72116 3.73158 3.75046 Beta virt. eigenvalues -- 3.76568 3.77649 3.78484 3.79436 3.79849 Beta virt. eigenvalues -- 3.81343 3.82517 3.83236 3.83627 3.84230 Beta virt. eigenvalues -- 3.85047 3.86905 3.88357 3.90262 3.90997 Beta virt. eigenvalues -- 3.92445 3.93788 3.95379 3.95712 3.96050 Beta virt. eigenvalues -- 3.97892 3.98407 3.99169 3.99603 4.00487 Beta virt. eigenvalues -- 4.02039 4.02877 4.05124 4.06552 4.08753 Beta virt. eigenvalues -- 4.09184 4.10057 4.10559 4.12833 4.13805 Beta virt. eigenvalues -- 4.15398 4.17030 4.18210 4.19458 4.19961 Beta virt. eigenvalues -- 4.21522 4.22872 4.23564 4.25256 4.26024 Beta virt. eigenvalues -- 4.27431 4.28931 4.30700 4.30936 4.32891 Beta virt. eigenvalues -- 4.33113 4.34266 4.36011 4.37136 4.37532 Beta virt. eigenvalues -- 4.39163 4.41522 4.43140 4.43193 4.45089 Beta virt. eigenvalues -- 4.45750 4.48064 4.48902 4.50914 4.51946 Beta virt. eigenvalues -- 4.52471 4.54854 4.56502 4.56794 4.58340 Beta virt. eigenvalues -- 4.59093 4.59936 4.61217 4.62536 4.63131 Beta virt. eigenvalues -- 4.65198 4.65852 4.66152 4.68301 4.69927 Beta virt. eigenvalues -- 4.72113 4.72880 4.74786 4.75764 4.77628 Beta virt. eigenvalues -- 4.78592 4.79775 4.80568 4.83585 4.84523 Beta virt. eigenvalues -- 4.85223 4.86891 4.88151 4.90014 4.90731 Beta virt. eigenvalues -- 4.92521 4.94404 4.94719 4.97248 5.00148 Beta virt. eigenvalues -- 5.02332 5.03241 5.04614 5.06610 5.07650 Beta virt. eigenvalues -- 5.09737 5.10747 5.11348 5.12651 5.14007 Beta virt. eigenvalues -- 5.16144 5.16793 5.17597 5.19018 5.20996 Beta virt. eigenvalues -- 5.22515 5.22960 5.24732 5.26339 5.27638 Beta virt. eigenvalues -- 5.28641 5.30144 5.30949 5.33956 5.34254 Beta virt. eigenvalues -- 5.34371 5.35364 5.39827 5.40998 5.42189 Beta virt. eigenvalues -- 5.43735 5.44284 5.48906 5.49252 5.51600 Beta virt. eigenvalues -- 5.53045 5.54723 5.55395 5.56891 5.61138 Beta virt. eigenvalues -- 5.62288 5.65181 5.66674 5.68187 5.71096 Beta virt. eigenvalues -- 5.76453 5.82851 5.85939 5.86771 5.89084 Beta virt. eigenvalues -- 5.90435 5.91584 5.95689 5.97603 5.98604 Beta virt. eigenvalues -- 6.00278 6.00895 6.04931 6.08129 6.10273 Beta virt. eigenvalues -- 6.12090 6.15366 6.24850 6.31877 6.35130 Beta virt. eigenvalues -- 6.36260 6.41929 6.47802 6.51080 6.53115 Beta virt. eigenvalues -- 6.59088 6.60718 6.63240 6.64802 6.66748 Beta virt. eigenvalues -- 6.69321 6.72339 6.74478 6.76024 6.78331 Beta virt. eigenvalues -- 6.80739 6.83451 6.90687 6.93148 6.98747 Beta virt. eigenvalues -- 6.99213 7.02721 7.04084 7.07228 7.11961 Beta virt. eigenvalues -- 7.13244 7.14645 7.21417 7.22816 7.29644 Beta virt. eigenvalues -- 7.34098 7.37578 7.38978 7.39922 7.58160 Beta virt. eigenvalues -- 7.61746 7.74554 7.82072 7.95767 8.00698 Beta virt. eigenvalues -- 8.24134 8.27285 8.43672 15.52128 15.77788 Beta virt. eigenvalues -- 15.96178 16.38963 17.46242 17.69920 18.15424 Beta virt. eigenvalues -- 18.92037 20.22905 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.393878 0.458930 0.007820 -0.006205 -0.076911 -0.047909 2 C 0.458930 7.004784 0.409486 0.481662 -0.585195 0.114910 3 H 0.007820 0.409486 0.392183 -0.020530 0.005551 -0.011989 4 H -0.006205 0.481662 -0.020530 0.428388 -0.062411 0.010389 5 C -0.076911 -0.585195 0.005551 -0.062411 6.603624 -0.139864 6 C -0.047909 0.114910 -0.011989 0.010389 -0.139864 6.214660 7 H -0.005242 -0.053637 -0.020290 -0.001081 -0.022211 0.382394 8 H -0.030932 -0.071846 -0.000297 0.000976 -0.127673 0.474165 9 C 0.001660 -0.033102 0.004744 -0.005472 0.029141 -0.484815 10 C -0.002443 0.000906 0.000537 -0.000570 -0.101834 -0.006705 11 H -0.000106 0.004500 0.000277 0.000207 -0.012050 -0.007196 12 H -0.000359 0.001434 0.000060 0.000162 -0.018461 -0.003335 13 H -0.000014 -0.001015 0.000049 -0.000125 0.004750 0.006794 14 C 0.014137 -0.143918 -0.009734 -0.032934 -0.907572 -0.140841 15 H -0.001876 -0.015997 -0.002726 -0.000758 -0.083045 0.009071 16 H 0.003308 0.005987 -0.000222 -0.002202 -0.062141 -0.056400 17 H -0.002012 -0.057825 0.000175 -0.021687 -0.144609 -0.003507 18 O 0.003285 0.040162 -0.010260 -0.001015 -0.637697 0.092881 19 O 0.003875 -0.007897 0.001096 0.001682 -0.053502 -0.128164 20 H -0.000769 0.000096 -0.000284 0.002912 0.009678 0.021308 21 O -0.001430 0.001294 0.000846 -0.000305 0.051891 0.040021 22 H -0.001106 -0.003458 -0.000800 0.000748 -0.005560 -0.053558 7 8 9 10 11 12 1 H -0.005242 -0.030932 0.001660 -0.002443 -0.000106 -0.000359 2 C -0.053637 -0.071846 -0.033102 0.000906 0.004500 0.001434 3 H -0.020290 -0.000297 0.004744 0.000537 0.000277 0.000060 4 H -0.001081 0.000976 -0.005472 -0.000570 0.000207 0.000162 5 C -0.022211 -0.127673 0.029141 -0.101834 -0.012050 -0.018461 6 C 0.382394 0.474165 -0.484815 -0.006705 -0.007196 -0.003335 7 H 0.644951 -0.039015 -0.178613 0.025512 0.002748 -0.001580 8 H -0.039015 0.610721 -0.180475 0.026605 -0.004030 0.003366 9 C -0.178613 -0.180475 7.609003 -0.640088 0.005450 0.015100 10 C 0.025512 0.026605 -0.640088 6.367130 0.337827 0.377905 11 H 0.002748 -0.004030 0.005450 0.337827 0.428874 -0.002498 12 H -0.001580 0.003366 0.015100 0.377905 -0.002498 0.358118 13 H -0.001541 0.001233 -0.163146 0.516393 -0.023264 -0.002643 14 C 0.019510 0.043558 -0.027649 0.006760 -0.000240 0.006243 15 H 0.001493 0.009726 -0.029725 0.013486 -0.001541 0.000762 16 H -0.002421 -0.003004 0.036575 -0.000805 -0.011074 -0.000641 17 H 0.009541 -0.000758 0.012969 0.002294 0.001853 0.000612 18 O -0.009045 0.040305 0.015739 0.014558 0.001017 0.002003 19 O 0.009193 -0.018417 0.037029 -0.003058 0.000237 -0.000179 20 H -0.000930 0.003164 -0.000816 0.000713 -0.000049 0.000107 21 O -0.003255 0.002626 -0.470528 0.014428 0.044659 0.002196 22 H -0.001834 0.016604 0.130505 -0.027318 -0.013570 0.002950 13 14 15 16 17 18 1 H -0.000014 0.014137 -0.001876 0.003308 -0.002012 0.003285 2 C -0.001015 -0.143918 -0.015997 0.005987 -0.057825 0.040162 3 H 0.000049 -0.009734 -0.002726 -0.000222 0.000175 -0.010260 4 H -0.000125 -0.032934 -0.000758 -0.002202 -0.021687 -0.001015 5 C 0.004750 -0.907572 -0.083045 -0.062141 -0.144609 -0.637697 6 C 0.006794 -0.140841 0.009071 -0.056400 -0.003507 0.092881 7 H -0.001541 0.019510 0.001493 -0.002421 0.009541 -0.009045 8 H 0.001233 0.043558 0.009726 -0.003004 -0.000758 0.040305 9 C -0.163146 -0.027649 -0.029725 0.036575 0.012969 0.015739 10 C 0.516393 0.006760 0.013486 -0.000805 0.002294 0.014558 11 H -0.023264 -0.000240 -0.001541 -0.011074 0.001853 0.001017 12 H -0.002643 0.006243 0.000762 -0.000641 0.000612 0.002003 13 H 0.396804 0.000428 0.000526 -0.000291 0.000132 -0.000086 14 C 0.000428 7.036475 0.420805 0.365724 0.529541 0.123030 15 H 0.000526 0.420805 0.373514 -0.005705 -0.007879 0.007385 16 H -0.000291 0.365724 -0.005705 0.393977 -0.008052 0.027969 17 H 0.000132 0.529541 -0.007879 -0.008052 0.485254 0.019837 18 O -0.000086 0.123030 0.007385 0.027969 0.019837 9.091114 19 O -0.000170 0.021160 0.001768 0.001567 -0.000395 -0.137210 20 H -0.000025 -0.002886 0.000339 -0.001519 -0.000040 -0.002194 21 O -0.000014 -0.018197 0.002019 -0.010108 0.000298 -0.002022 22 H -0.001408 0.004266 -0.000891 0.005136 0.000341 0.000443 19 20 21 22 1 H 0.003875 -0.000769 -0.001430 -0.001106 2 C -0.007897 0.000096 0.001294 -0.003458 3 H 0.001096 -0.000284 0.000846 -0.000800 4 H 0.001682 0.002912 -0.000305 0.000748 5 C -0.053502 0.009678 0.051891 -0.005560 6 C -0.128164 0.021308 0.040021 -0.053558 7 H 0.009193 -0.000930 -0.003255 -0.001834 8 H -0.018417 0.003164 0.002626 0.016604 9 C 0.037029 -0.000816 -0.470528 0.130505 10 C -0.003058 0.000713 0.014428 -0.027318 11 H 0.000237 -0.000049 0.044659 -0.013570 12 H -0.000179 0.000107 0.002196 0.002950 13 H -0.000170 -0.000025 -0.000014 -0.001408 14 C 0.021160 -0.002886 -0.018197 0.004266 15 H 0.001768 0.000339 0.002019 -0.000891 16 H 0.001567 -0.001519 -0.010108 0.005136 17 H -0.000395 -0.000040 0.000298 0.000341 18 O -0.137210 -0.002194 -0.002022 0.000443 19 O 8.493333 0.078696 -0.010566 -0.048620 20 H 0.078696 0.807233 0.001321 0.001175 21 O -0.010566 0.001321 9.173460 0.040925 22 H -0.048620 0.001175 0.040925 0.699163 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000608 -0.000085 -0.000184 -0.000443 0.001191 -0.001912 2 C -0.000085 0.039330 -0.000255 -0.002288 -0.026523 -0.019690 3 H -0.000184 -0.000255 -0.001334 0.002353 -0.001134 -0.001609 4 H -0.000443 -0.002288 0.002353 -0.006534 0.002678 0.001454 5 C 0.001191 -0.026523 -0.001134 0.002678 0.123015 0.011901 6 C -0.001912 -0.019690 -0.001609 0.001454 0.011901 0.032716 7 H -0.000152 0.000834 -0.001458 0.000681 -0.003249 0.044972 8 H -0.000444 -0.005313 0.001078 -0.000392 0.002621 0.009312 9 C 0.001858 0.023431 0.001389 0.000640 -0.044401 -0.279814 10 C -0.000316 -0.004753 -0.000136 -0.000070 0.000623 0.104110 11 H 0.000064 0.001112 0.000015 0.000060 -0.000538 -0.013074 12 H -0.000008 -0.000218 0.000020 -0.000005 0.000820 0.010417 13 H -0.000044 -0.000592 -0.000008 -0.000025 -0.000141 0.012688 14 C -0.000973 0.002969 0.000454 -0.000119 -0.023952 -0.001606 15 H -0.000079 -0.001451 0.000494 -0.000446 -0.003306 0.004419 16 H 0.000036 0.000803 0.000138 -0.000176 -0.002860 -0.007280 17 H -0.000239 0.001570 -0.000932 0.001980 0.003257 0.003016 18 O 0.000022 0.002914 0.000201 0.000006 -0.012926 0.008163 19 O -0.000775 -0.000829 -0.000171 0.000050 -0.001506 -0.004994 20 H 0.000137 0.000109 0.000033 0.000015 0.000141 0.000340 21 O -0.000342 -0.002470 -0.000288 0.000042 0.003191 0.038286 22 H 0.000120 0.001717 0.000064 0.000028 -0.000324 -0.004440 7 8 9 10 11 12 1 H -0.000152 -0.000444 0.001858 -0.000316 0.000064 -0.000008 2 C 0.000834 -0.005313 0.023431 -0.004753 0.001112 -0.000218 3 H -0.001458 0.001078 0.001389 -0.000136 0.000015 0.000020 4 H 0.000681 -0.000392 0.000640 -0.000070 0.000060 -0.000005 5 C -0.003249 0.002621 -0.044401 0.000623 -0.000538 0.000820 6 C 0.044972 0.009312 -0.279814 0.104110 -0.013074 0.010417 7 H 0.018890 -0.000129 -0.071680 0.009542 -0.000042 -0.000205 8 H -0.000129 0.017159 -0.009733 0.003658 -0.001364 0.000720 9 C -0.071680 -0.009733 1.733289 -0.215001 0.032999 -0.027960 10 C 0.009542 0.003658 -0.215001 -0.004384 -0.019444 0.009545 11 H -0.000042 -0.001364 0.032999 -0.019444 0.057834 -0.003212 12 H -0.000205 0.000720 -0.027960 0.009545 -0.003212 -0.002873 13 H 0.000323 0.000637 -0.043598 0.028658 -0.011279 0.005514 14 C -0.001972 0.000881 0.006780 -0.001750 -0.000618 -0.000017 15 H -0.000437 0.000843 -0.005321 0.001084 -0.000971 0.000230 16 H -0.000814 -0.000556 0.010315 -0.002200 0.002585 -0.000593 17 H 0.000242 0.000141 -0.001366 0.000349 -0.000059 -0.000088 18 O 0.000970 -0.000345 -0.002721 0.002150 -0.000584 0.000066 19 O -0.000016 0.000052 0.007147 -0.000932 0.000146 -0.000077 20 H -0.000068 0.000028 -0.000592 0.000018 -0.000008 0.000005 21 O 0.006335 0.002465 -0.225819 0.038953 -0.000666 0.001659 22 H -0.001004 -0.001200 0.007330 -0.004757 0.000635 -0.000163 13 14 15 16 17 18 1 H -0.000044 -0.000973 -0.000079 0.000036 -0.000239 0.000022 2 C -0.000592 0.002969 -0.001451 0.000803 0.001570 0.002914 3 H -0.000008 0.000454 0.000494 0.000138 -0.000932 0.000201 4 H -0.000025 -0.000119 -0.000446 -0.000176 0.001980 0.000006 5 C -0.000141 -0.023952 -0.003306 -0.002860 0.003257 -0.012926 6 C 0.012688 -0.001606 0.004419 -0.007280 0.003016 0.008163 7 H 0.000323 -0.001972 -0.000437 -0.000814 0.000242 0.000970 8 H 0.000637 0.000881 0.000843 -0.000556 0.000141 -0.000345 9 C -0.043598 0.006780 -0.005321 0.010315 -0.001366 -0.002721 10 C 0.028658 -0.001750 0.001084 -0.002200 0.000349 0.002150 11 H -0.011279 -0.000618 -0.000971 0.002585 -0.000059 -0.000584 12 H 0.005514 -0.000017 0.000230 -0.000593 -0.000088 0.000066 13 H 0.023546 -0.000193 0.000281 -0.000890 0.000055 0.000248 14 C -0.000193 0.026943 0.001401 0.001714 -0.002366 0.001237 15 H 0.000281 0.001401 -0.000392 0.000078 0.001893 0.000603 16 H -0.000890 0.001714 0.000078 0.000787 -0.000684 -0.000159 17 H 0.000055 -0.002366 0.001893 -0.000684 -0.007034 -0.000133 18 O 0.000248 0.001237 0.000603 -0.000159 -0.000133 0.001493 19 O -0.000133 0.000523 0.000089 0.000041 -0.000122 -0.001072 20 H 0.000000 -0.000115 0.000014 -0.000028 -0.000032 -0.000420 21 O 0.006758 0.000125 0.000315 -0.001151 -0.000055 0.000260 22 H -0.000816 0.000717 -0.000218 0.000260 -0.000008 -0.000058 19 20 21 22 1 H -0.000775 0.000137 -0.000342 0.000120 2 C -0.000829 0.000109 -0.002470 0.001717 3 H -0.000171 0.000033 -0.000288 0.000064 4 H 0.000050 0.000015 0.000042 0.000028 5 C -0.001506 0.000141 0.003191 -0.000324 6 C -0.004994 0.000340 0.038286 -0.004440 7 H -0.000016 -0.000068 0.006335 -0.001004 8 H 0.000052 0.000028 0.002465 -0.001200 9 C 0.007147 -0.000592 -0.225819 0.007330 10 C -0.000932 0.000018 0.038953 -0.004757 11 H 0.000146 -0.000008 -0.000666 0.000635 12 H -0.000077 0.000005 0.001659 -0.000163 13 H -0.000133 0.000000 0.006758 -0.000816 14 C 0.000523 -0.000115 0.000125 0.000717 15 H 0.000089 0.000014 0.000315 -0.000218 16 H 0.000041 -0.000028 -0.001151 0.000260 17 H -0.000122 -0.000032 -0.000055 -0.000008 18 O -0.001072 -0.000420 0.000260 -0.000058 19 O 0.003167 0.001635 -0.002465 0.001501 20 H 0.001635 -0.001399 0.000009 -0.000349 21 O -0.002465 0.000009 0.227602 0.003658 22 H 0.001501 -0.000349 0.003658 -0.012173 Mulliken charges and spin densities: 1 2 1 H 0.290420 -0.001960 2 C -1.550263 0.010323 3 H 0.254309 -0.001268 4 H 0.228168 -0.000509 5 C 2.336101 0.028580 6 C -0.282312 -0.052624 7 H 0.245355 0.001562 8 H 0.243397 0.020119 9 C 0.316513 0.897173 10 C -0.922234 -0.055051 11 H 0.247969 0.043590 12 H 0.258678 -0.006424 13 H 0.266633 0.020987 14 C -1.307665 0.010064 15 H 0.309250 -0.000877 16 H 0.324342 -0.000634 17 H 0.183918 -0.000614 18 O -0.680200 -0.000086 19 O -0.241455 0.001256 20 H 0.082769 -0.000529 21 O -0.859560 0.096403 22 H 0.255865 -0.009480 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.777365 0.006587 5 C 2.336101 0.028580 6 C 0.206440 -0.030944 9 C 0.316513 0.897173 10 C -0.148954 0.003102 14 C -0.490154 0.007939 18 O -0.680200 -0.000086 19 O -0.158685 0.000727 21 O -0.603695 0.086923 Electronic spatial extent (au): = 1299.3240 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.7986 Y= -0.9689 Z= 0.5416 Tot= 3.0107 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.0430 YY= -52.1868 ZZ= -57.5193 XY= -6.0989 XZ= 0.7880 YZ= -0.6600 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7933 YY= 3.0629 ZZ= -2.2696 XY= -6.0989 XZ= 0.7880 YZ= -0.6600 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.7729 YYY= 26.1165 ZZZ= -4.2089 XYY= -17.2550 XXY= 7.2761 XXZ= -4.4956 XZZ= -3.1548 YZZ= 3.6190 YYZ= -2.8075 XYZ= 2.5896 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -945.2758 YYYY= -455.6347 ZZZZ= -244.8785 XXXY= -42.6511 XXXZ= 16.1511 YYYX= -38.2711 YYYZ= -19.5300 ZZZX= 0.6559 ZZZY= -1.8125 XXYY= -230.5908 XXZZ= -204.0843 YYZZ= -119.5601 XXYZ= -5.3682 YYXZ= 11.5349 ZZXY= -3.4454 N-N= 5.152580299956D+02 E-N=-2.111144602682D+03 KE= 4.593127191984D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00005 -0.20449 -0.07297 -0.06821 2 C(13) 0.00006 0.07187 0.02565 0.02397 3 H(1) -0.00005 -0.21859 -0.07800 -0.07291 4 H(1) 0.00044 1.95068 0.69605 0.65068 5 C(13) 0.05783 65.01027 23.19728 21.68509 6 C(13) -0.02557 -28.74126 -10.25560 -9.58705 7 H(1) 0.00277 12.39259 4.42198 4.13372 8 H(1) 0.01068 47.74651 17.03714 15.92652 9 C(13) 0.05542 62.30442 22.23177 20.78252 10 C(13) -0.02285 -25.68714 -9.16581 -8.56831 11 H(1) 0.02390 106.84350 38.12442 35.63916 12 H(1) 0.00119 5.31328 1.89591 1.77232 13 H(1) 0.01360 60.77642 21.68654 20.27283 14 C(13) -0.00109 -1.22639 -0.43760 -0.40908 15 H(1) 0.00013 0.59287 0.21155 0.19776 16 H(1) 0.00003 0.14646 0.05226 0.04885 17 H(1) 0.00004 0.19581 0.06987 0.06532 18 O(17) 0.00041 -0.25123 -0.08964 -0.08380 19 O(17) -0.00058 0.34931 0.12464 0.11652 20 H(1) -0.00004 -0.16618 -0.05930 -0.05543 21 O(17) 0.02253 -13.65502 -4.87245 -4.55482 22 H(1) -0.00113 -5.06578 -1.80759 -1.68976 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.003658 -0.002220 -0.001437 2 Atom 0.007347 -0.005564 -0.001783 3 Atom 0.002169 -0.000917 -0.001252 4 Atom 0.003184 -0.001991 -0.001193 5 Atom 0.045889 -0.042077 -0.003812 6 Atom 0.013914 -0.005612 -0.008301 7 Atom 0.001296 0.000142 -0.001438 8 Atom 0.009947 -0.009508 -0.000439 9 Atom -0.253533 -0.461593 0.715125 10 Atom 0.004274 0.001618 -0.005892 11 Atom -0.001296 0.000070 0.001226 12 Atom -0.003050 0.011258 -0.008208 13 Atom 0.014481 -0.006729 -0.007752 14 Atom 0.003242 -0.001344 -0.001898 15 Atom -0.000069 0.003003 -0.002934 16 Atom -0.001201 -0.000836 0.002037 17 Atom 0.001015 -0.000888 -0.000127 18 Atom 0.014979 -0.006161 -0.008818 19 Atom -0.001260 -0.001939 0.003199 20 Atom 0.002138 -0.000311 -0.001827 21 Atom -0.209629 -0.286074 0.495702 22 Atom 0.007918 0.004641 -0.012559 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000054 -0.001735 0.000646 2 Atom 0.002343 -0.006627 -0.000761 3 Atom 0.002257 -0.001526 -0.001237 4 Atom 0.001048 0.000167 0.000113 5 Atom 0.009410 0.057364 0.006718 6 Atom 0.005508 -0.009094 -0.001505 7 Atom 0.011726 -0.008185 -0.007128 8 Atom -0.002245 -0.012221 0.000550 9 Atom 0.152168 0.594914 0.323354 10 Atom -0.010797 -0.007036 0.008369 11 Atom -0.007320 -0.007050 0.007135 12 Atom -0.011196 0.000972 0.001370 13 Atom -0.007634 -0.004449 0.000587 14 Atom 0.005289 0.002461 0.003083 15 Atom 0.003758 0.000904 0.001803 16 Atom 0.004889 0.005236 0.007368 17 Atom 0.001990 0.002010 0.001885 18 Atom -0.007410 0.003544 -0.000336 19 Atom -0.004299 0.001032 0.005724 20 Atom -0.002565 0.001005 -0.000657 21 Atom 0.084167 0.331175 0.268396 22 Atom -0.028708 0.000557 0.001199 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0027 -1.449 -0.517 -0.483 -0.1592 0.7771 -0.6089 1 H(1) Bbb -0.0015 -0.793 -0.283 -0.264 0.2546 0.6282 0.7352 Bcc 0.0042 2.242 0.800 0.748 0.9539 -0.0379 -0.2979 Baa -0.0061 -0.821 -0.293 -0.274 -0.3158 0.8909 -0.3264 2 C(13) Bbb -0.0051 -0.680 -0.243 -0.227 0.3604 0.4309 0.8273 Bcc 0.0112 1.500 0.535 0.500 0.8777 0.1436 -0.4571 Baa -0.0024 -1.279 -0.457 -0.427 -0.1884 0.7826 0.5934 3 H(1) Bbb -0.0017 -0.887 -0.317 -0.296 0.5390 -0.4226 0.7286 Bcc 0.0041 2.167 0.773 0.723 0.8209 0.4571 -0.3422 Baa -0.0022 -1.175 -0.419 -0.392 -0.1881 0.9790 -0.0788 4 H(1) Bbb -0.0012 -0.637 -0.227 -0.213 -0.0547 0.0697 0.9961 Bcc 0.0034 1.812 0.647 0.604 0.9806 0.1917 0.0404 Baa -0.0432 -5.803 -2.071 -1.936 0.0615 0.9653 -0.2539 5 C(13) Bbb -0.0414 -5.551 -1.981 -1.851 -0.5509 0.2450 0.7978 Bcc 0.0846 11.353 4.051 3.787 0.8323 0.0908 0.5469 Baa -0.0116 -1.555 -0.555 -0.519 0.3516 -0.0895 0.9319 6 C(13) Bbb -0.0069 -0.928 -0.331 -0.310 -0.1851 0.9691 0.1629 Bcc 0.0185 2.483 0.886 0.828 0.9177 0.2298 -0.3242 Baa -0.0111 -5.907 -2.108 -1.970 0.7194 -0.6869 0.1029 7 H(1) Bbb -0.0073 -3.905 -1.394 -1.303 0.2680 0.4112 0.8713 Bcc 0.0184 9.813 3.501 3.273 0.6408 0.5992 -0.4799 Baa -0.0101 -5.373 -1.917 -1.792 0.3055 0.8907 0.3367 8 H(1) Bbb -0.0081 -4.339 -1.548 -1.447 0.4619 -0.4478 0.7656 Bcc 0.0182 9.712 3.466 3.240 0.8327 -0.0784 -0.5482 Baa -0.5446 -73.083 -26.078 -24.378 0.0508 0.9613 -0.2707 9 C(13) Bbb -0.5361 -71.942 -25.671 -23.997 0.9070 -0.1579 -0.3904 Bcc 1.0807 145.024 51.748 48.375 0.4181 0.2257 0.8799 Baa -0.0113 -1.518 -0.542 -0.506 0.0060 -0.5399 0.8417 10 C(13) Bbb -0.0073 -0.980 -0.350 -0.327 0.7438 0.5650 0.3571 Bcc 0.0186 2.498 0.891 0.833 0.6684 -0.6239 -0.4050 Baa -0.0080 -4.285 -1.529 -1.429 0.7990 0.5791 0.1621 11 H(1) Bbb -0.0063 -3.387 -1.209 -1.130 0.2570 -0.5725 0.7786 Bcc 0.0144 7.672 2.738 2.559 -0.5437 0.5804 0.6062 Baa -0.0103 -5.490 -1.959 -1.831 0.6999 0.4012 -0.5909 12 H(1) Bbb -0.0071 -3.800 -1.356 -1.268 0.5300 0.2628 0.8063 Bcc 0.0174 9.290 3.315 3.099 -0.4788 0.8775 0.0288 Baa -0.0097 -5.185 -1.850 -1.730 0.3417 0.7657 0.5449 13 H(1) Bbb -0.0080 -4.264 -1.521 -1.422 -0.0312 -0.5703 0.8209 Bcc 0.0177 9.449 3.372 3.152 0.9393 -0.2975 -0.1710 Baa -0.0054 -0.731 -0.261 -0.244 -0.3670 0.8130 -0.4520 14 C(13) Bbb -0.0027 -0.360 -0.129 -0.120 -0.5319 0.2151 0.8190 Bcc 0.0081 1.091 0.389 0.364 0.7631 0.5410 0.3535 Baa -0.0035 -1.844 -0.658 -0.615 0.1137 -0.3280 0.9378 15 H(1) Bbb -0.0025 -1.345 -0.480 -0.449 0.8349 -0.4801 -0.2691 Bcc 0.0060 3.189 1.138 1.064 0.5385 0.8136 0.2193 Baa -0.0070 -3.728 -1.330 -1.244 -0.1813 0.8107 -0.5566 16 H(1) Bbb -0.0050 -2.667 -0.952 -0.890 0.8601 -0.1438 -0.4895 Bcc 0.0120 6.396 2.282 2.133 0.4769 0.5675 0.6712 Baa -0.0025 -1.323 -0.472 -0.441 -0.1788 0.8367 -0.5177 17 H(1) Bbb -0.0016 -0.835 -0.298 -0.278 0.7091 -0.2551 -0.6573 Bcc 0.0040 2.158 0.770 0.720 0.6820 0.4846 0.5477 Baa -0.0097 0.703 0.251 0.235 -0.2600 -0.4610 0.8485 18 O(17) Bbb -0.0081 0.583 0.208 0.194 0.1904 0.8370 0.5131 Bcc 0.0178 -1.286 -0.459 -0.429 0.9467 -0.2949 0.1299 Baa -0.0082 0.593 0.212 0.198 0.5222 0.7423 -0.4200 19 O(17) Bbb 0.0010 -0.072 -0.026 -0.024 0.8286 -0.3250 0.4558 Bcc 0.0072 -0.522 -0.186 -0.174 -0.2018 0.5860 0.7848 Baa -0.0021 -1.108 -0.395 -0.370 -0.0993 0.2172 0.9711 20 H(1) Bbb -0.0019 -1.028 -0.367 -0.343 0.5517 0.8242 -0.1279 Bcc 0.0040 2.136 0.762 0.712 0.8281 -0.5230 0.2017 Baa -0.3764 27.234 9.718 9.084 0.3648 0.8419 -0.3977 21 O(17) Bbb -0.3298 23.864 8.515 7.960 0.8631 -0.4660 -0.1947 Bcc 0.7062 -51.098 -18.233 -17.044 0.3493 0.2722 0.8966 Baa -0.0226 -12.075 -4.309 -4.028 0.6808 0.7220 -0.1236 22 H(1) Bbb -0.0124 -6.620 -2.362 -2.208 0.0912 0.0838 0.9923 Bcc 0.0350 18.695 6.671 6.236 0.7268 -0.6868 -0.0088 --------------------------------------------------------------------------------- 1\1\GINC-NODE225\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\09-Mar-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,2.3967318 297,0.1839734897,-1.4371216146\C,2.1994260281,-0.6695520142,-0.7900318 551\H,2.1227585264,-1.5585239894,-1.4164289154\H,3.0413915432,-0.79971 31974,-0.1098375406\C,0.9100096439,-0.4666581017,-0.0070918789\C,-0.28 8599189,-0.2800935225,-0.9725563685\H,-0.3982796106,-1.2162317213,-1.5 233401475\H,-0.0003224911,0.4791581799,-1.7067230357\C,-1.5957124027,0 .0816356693,-0.3680671009\C,-2.6418959051,-0.881746823,0.0474725599\H, -2.6036214292,-1.1074538786,1.122671313\H,-2.5387065365,-1.8221396151, -0.4928760712\H,-3.6395520971,-0.480385642,-0.1491938341\C,0.668268387 9,-1.6029850722,0.9744044658\H,0.5511402445,-2.5370148797,0.4257111781 \H,-0.2339518679,-1.4250341188,1.5561335871\H,1.5107062749,-1.70693685 47,1.6576286583\O,1.0314606678,0.6661037827,0.8704373064\O,1.101193574 4,1.8592754583,0.0803307861\H,1.8628572015,2.292899834,0.4733699975\O, -1.7760316805,1.3430396143,0.1210549678\H,-0.9521137125,1.8377074024,0 .0681905427\\Version=EM64L-G09RevD.01\State=2-A\HF=-462.0353563\S2=0.7 54676\S2-1=0.\S2A=0.750017\RMSD=9.148e-10\RMSF=5.600e-06\Dipole=1.1090 362,-0.3570251,-0.2136189\Quadrupole=-0.7854727,2.4726124,-1.6871397,4 .4675313,0.5773241,0.5043668\PG=C01 [X(C6H13O3)]\\@ POCKETA-POCKETA BARON VON RICHTOFEN SLAUGHTERED THE ALLIES WITH HARDLY A CARE. KILLED EIGHTY-ONE WITH HIS BLOOD-COLORED TRIPLANE, THEN UN-AEROBATICALLY PLUNGED FROM THE AIR. -- TONY HOFFMAN Job cpu time: 6 days 23 hours 25 minutes 19.4 seconds. File lengths (MBytes): RWF= 539 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 9 03:54:54 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "c5t-oh-avtz-15-p008.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,2.3967318297,0.1839734897,-1.4371216146 C,0,2.1994260281,-0.6695520142,-0.7900318551 H,0,2.1227585264,-1.5585239894,-1.4164289154 H,0,3.0413915432,-0.7997131974,-0.1098375406 C,0,0.9100096439,-0.4666581017,-0.0070918789 C,0,-0.288599189,-0.2800935225,-0.9725563685 H,0,-0.3982796106,-1.2162317213,-1.5233401475 H,0,-0.0003224911,0.4791581799,-1.7067230357 C,0,-1.5957124027,0.0816356693,-0.3680671009 C,0,-2.6418959051,-0.881746823,0.0474725599 H,0,-2.6036214292,-1.1074538786,1.122671313 H,0,-2.5387065365,-1.8221396151,-0.4928760712 H,0,-3.6395520971,-0.480385642,-0.1491938341 C,0,0.6682683879,-1.6029850722,0.9744044658 H,0,0.5511402445,-2.5370148797,0.4257111781 H,0,-0.2339518679,-1.4250341188,1.5561335871 H,0,1.5107062749,-1.7069368547,1.6576286583 O,0,1.0314606678,0.6661037827,0.8704373064 O,0,1.1011935744,1.8592754583,0.0803307861 H,0,1.8628572015,2.292899834,0.4733699975 O,0,-1.7760316805,1.3430396143,0.1210549678 H,0,-0.9521137125,1.8377074024,0.0681905427 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0891 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0902 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5221 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5504 calculate D2E/DX2 analytically ! ! R6 R(5,14) 1.5209 calculate D2E/DX2 analytically ! ! R7 R(5,18) 1.438 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0917 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0948 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.4849 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.4816 calculate D2E/DX2 analytically ! ! R12 R(9,21) 1.3649 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.0993 calculate D2E/DX2 analytically ! ! R14 R(10,12) 1.0895 calculate D2E/DX2 analytically ! ! R15 R(10,13) 1.0932 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0896 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0882 calculate D2E/DX2 analytically ! ! R18 R(14,17) 1.0896 calculate D2E/DX2 analytically ! ! R19 R(18,19) 1.4328 calculate D2E/DX2 analytically ! ! R20 R(19,20) 0.9605 calculate D2E/DX2 analytically ! ! R21 R(21,22) 0.9625 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.0834 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.9265 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.7703 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.3878 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.1619 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.4403 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 110.5272 calculate D2E/DX2 analytically ! ! A8 A(2,5,14) 111.5318 calculate D2E/DX2 analytically ! ! A9 A(2,5,18) 110.3252 calculate D2E/DX2 analytically ! ! A10 A(6,5,14) 111.6485 calculate D2E/DX2 analytically ! ! A11 A(6,5,18) 110.5188 calculate D2E/DX2 analytically ! ! A12 A(14,5,18) 102.0145 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 106.7787 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 107.3068 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 117.1532 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.4287 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 109.0175 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.6243 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 125.2642 calculate D2E/DX2 analytically ! ! A20 A(6,9,21) 119.1654 calculate D2E/DX2 analytically ! ! A21 A(10,9,21) 114.0244 calculate D2E/DX2 analytically ! ! A22 A(9,10,11) 112.5336 calculate D2E/DX2 analytically ! ! A23 A(9,10,12) 110.8093 calculate D2E/DX2 analytically ! ! A24 A(9,10,13) 110.8062 calculate D2E/DX2 analytically ! ! A25 A(11,10,12) 107.7326 calculate D2E/DX2 analytically ! ! A26 A(11,10,13) 106.446 calculate D2E/DX2 analytically ! ! A27 A(12,10,13) 108.3074 calculate D2E/DX2 analytically ! ! A28 A(5,14,15) 109.4261 calculate D2E/DX2 analytically ! ! A29 A(5,14,16) 110.7697 calculate D2E/DX2 analytically ! ! A30 A(5,14,17) 110.6735 calculate D2E/DX2 analytically ! ! A31 A(15,14,16) 108.6794 calculate D2E/DX2 analytically ! ! A32 A(15,14,17) 108.4868 calculate D2E/DX2 analytically ! ! A33 A(16,14,17) 108.7492 calculate D2E/DX2 analytically ! ! A34 A(5,18,19) 108.88 calculate D2E/DX2 analytically ! ! A35 A(18,19,20) 100.8882 calculate D2E/DX2 analytically ! ! A36 A(9,21,22) 110.012 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 59.1827 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,14) -175.9829 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,18) -63.3528 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -60.349 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,14) 64.4854 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,18) 177.1155 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 179.9507 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,14) -55.2149 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,18) 57.4152 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) 64.2213 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -49.5669 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) -173.2891 calculate D2E/DX2 analytically ! ! D13 D(14,5,6,7) -60.5467 calculate D2E/DX2 analytically ! ! D14 D(14,5,6,8) -174.3349 calculate D2E/DX2 analytically ! ! D15 D(14,5,6,9) 61.9429 calculate D2E/DX2 analytically ! ! D16 D(18,5,6,7) -173.3565 calculate D2E/DX2 analytically ! ! D17 D(18,5,6,8) 72.8553 calculate D2E/DX2 analytically ! ! D18 D(18,5,6,9) -50.8669 calculate D2E/DX2 analytically ! ! D19 D(2,5,14,15) -62.5565 calculate D2E/DX2 analytically ! ! D20 D(2,5,14,16) 177.6442 calculate D2E/DX2 analytically ! ! D21 D(2,5,14,17) 56.9447 calculate D2E/DX2 analytically ! ! D22 D(6,5,14,15) 61.6491 calculate D2E/DX2 analytically ! ! D23 D(6,5,14,16) -58.1501 calculate D2E/DX2 analytically ! ! D24 D(6,5,14,17) -178.8496 calculate D2E/DX2 analytically ! ! D25 D(18,5,14,15) 179.6855 calculate D2E/DX2 analytically ! ! D26 D(18,5,14,16) 59.8862 calculate D2E/DX2 analytically ! ! D27 D(18,5,14,17) -60.8133 calculate D2E/DX2 analytically ! ! D28 D(2,5,18,19) 68.4243 calculate D2E/DX2 analytically ! ! D29 D(6,5,18,19) -54.116 calculate D2E/DX2 analytically ! ! D30 D(14,5,18,19) -172.9566 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) -92.3283 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,21) 72.6101 calculate D2E/DX2 analytically ! ! D33 D(7,6,9,10) 29.0 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,21) -166.0616 calculate D2E/DX2 analytically ! ! D35 D(8,6,9,10) 145.1354 calculate D2E/DX2 analytically ! ! D36 D(8,6,9,21) -49.9262 calculate D2E/DX2 analytically ! ! D37 D(6,9,10,11) 97.3328 calculate D2E/DX2 analytically ! ! D38 D(6,9,10,12) -23.3607 calculate D2E/DX2 analytically ! ! D39 D(6,9,10,13) -143.6185 calculate D2E/DX2 analytically ! ! D40 D(21,9,10,11) -68.2824 calculate D2E/DX2 analytically ! ! D41 D(21,9,10,12) 171.0241 calculate D2E/DX2 analytically ! ! D42 D(21,9,10,13) 50.7663 calculate D2E/DX2 analytically ! ! D43 D(6,9,21,22) -4.8895 calculate D2E/DX2 analytically ! ! D44 D(10,9,21,22) 161.6782 calculate D2E/DX2 analytically ! ! D45 D(5,18,19,20) -131.1274 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.396732 0.183973 -1.437122 2 6 0 2.199426 -0.669552 -0.790032 3 1 0 2.122759 -1.558524 -1.416429 4 1 0 3.041392 -0.799713 -0.109838 5 6 0 0.910010 -0.466658 -0.007092 6 6 0 -0.288599 -0.280094 -0.972556 7 1 0 -0.398280 -1.216232 -1.523340 8 1 0 -0.000322 0.479158 -1.706723 9 6 0 -1.595712 0.081636 -0.368067 10 6 0 -2.641896 -0.881747 0.047473 11 1 0 -2.603621 -1.107454 1.122671 12 1 0 -2.538707 -1.822140 -0.492876 13 1 0 -3.639552 -0.480386 -0.149194 14 6 0 0.668268 -1.602985 0.974404 15 1 0 0.551140 -2.537015 0.425711 16 1 0 -0.233952 -1.425034 1.556134 17 1 0 1.510706 -1.706937 1.657629 18 8 0 1.031461 0.666104 0.870437 19 8 0 1.101194 1.859275 0.080331 20 1 0 1.862857 2.292900 0.473370 21 8 0 -1.776032 1.343040 0.121055 22 1 0 -0.952114 1.837707 0.068191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089110 0.000000 3 H 1.764026 1.090194 0.000000 4 H 1.773389 1.090189 1.768293 0.000000 5 C 2.163019 1.522089 2.156192 2.159692 0.000000 6 C 2.764450 2.524928 2.765150 3.478955 1.550352 7 H 3.127315 2.754029 2.546415 3.742034 2.138338 8 H 2.430162 2.645515 2.957007 3.665730 2.147561 9 C 4.134363 3.891711 4.197167 4.727176 2.590284 10 C 5.359809 4.917808 5.030205 5.686056 3.576494 11 H 5.764014 5.188396 5.384158 5.786186 3.746010 12 H 5.410605 4.885352 4.759380 5.685910 3.737240 13 H 6.207806 5.877085 5.997707 6.688686 4.551801 14 C 3.463562 2.515746 2.798857 2.729934 1.520859 15 H 3.778906 2.771695 2.611687 3.083242 2.145340 16 H 4.297555 3.463607 3.795791 3.727514 2.161205 17 H 3.733371 2.746187 3.137908 2.507985 2.161116 18 O 2.724196 2.430078 3.371892 2.673833 1.438039 19 O 2.605325 2.891127 3.868493 3.297082 2.335415 20 H 2.895267 3.238145 4.297948 3.360555 2.958703 21 O 4.602532 4.548062 5.097401 5.277525 3.241334 22 H 4.026856 4.117657 4.815945 4.789130 2.963658 6 7 8 9 10 6 C 0.000000 7 H 1.091672 0.000000 8 H 1.094791 1.751099 0.000000 9 C 1.484857 2.110204 2.120211 0.000000 10 C 2.634474 2.759193 3.450677 1.481647 0.000000 11 H 3.230144 3.446265 4.159324 2.156876 1.099300 12 H 2.769654 2.451613 3.634940 2.128186 1.089478 13 H 3.456433 3.596609 4.073158 2.130975 1.093200 14 C 2.540924 2.743325 3.459881 3.125026 3.512346 15 H 2.784602 2.538635 3.734794 3.477987 3.616415 16 H 2.776355 3.090916 3.785071 2.797677 2.892994 17 H 3.491598 3.742136 4.287316 4.117314 4.529641 18 O 2.456516 3.364151 2.782316 2.962690 4.070216 19 O 2.759890 3.778746 2.512294 3.261038 4.639504 20 H 3.652364 4.627483 3.393214 4.190395 5.527438 21 O 2.458252 3.339477 2.690763 1.364879 2.388474 22 H 2.451221 3.488015 2.429379 1.920502 3.201753 11 12 13 14 15 11 H 0.000000 12 H 1.767762 0.000000 13 H 1.756134 1.769260 0.000000 14 C 3.312521 3.533501 4.591298 0.000000 15 H 3.532976 3.301818 4.703418 1.089585 0.000000 16 H 2.429831 3.109345 3.924107 1.088153 1.769386 17 H 4.192046 4.586468 5.594122 1.089634 1.768451 18 O 4.052524 4.560271 4.916548 2.300322 3.269321 19 O 4.859384 5.208671 5.291632 3.601949 4.444009 20 H 5.650967 6.102536 6.193158 4.105606 5.005092 21 O 2.773636 3.313147 2.621187 3.921973 4.534685 22 H 3.537426 4.028220 3.555719 3.909633 4.639589 16 17 18 19 20 16 H 0.000000 17 H 1.770198 0.000000 18 O 2.538564 2.545716 0.000000 19 O 3.840221 3.920898 1.432756 0.000000 20 H 4.403637 4.186308 1.869585 0.960542 0.000000 21 O 3.478461 4.739838 2.983593 2.923454 3.777284 22 H 3.657214 4.599598 2.439431 2.053456 2.880179 21 22 21 O 0.000000 22 H 0.962461 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.407636 0.128431 1.441270 2 6 0 -2.191613 -0.720227 0.793756 3 1 0 -2.095790 -1.607678 1.419673 4 1 0 -3.030351 -0.868296 0.113238 5 6 0 -0.906696 -0.488864 0.011315 6 6 0 0.287293 -0.276804 0.977241 7 1 0 0.417169 -1.210648 1.527527 8 1 0 -0.017653 0.475572 1.711752 9 6 0 1.586394 0.113639 0.373345 10 6 0 2.653420 -0.826503 -0.042429 11 1 0 2.620374 -1.052374 -1.117766 12 1 0 2.570572 -1.769228 0.497357 13 1 0 3.642046 -0.403632 0.154762 14 6 0 -0.639995 -1.619097 -0.970753 15 1 0 -0.502719 -2.550670 -0.422554 16 1 0 0.258303 -1.421215 -1.552113 17 1 0 -1.479776 -1.740972 -1.654286 18 8 0 -1.052527 0.641488 -0.865609 19 8 0 -1.148442 1.832406 -0.074848 20 1 0 -1.919253 2.249572 -0.467868 21 8 0 1.739351 1.378949 -0.115009 22 1 0 0.904844 1.855534 -0.062110 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1920391 1.2962625 1.0129715 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 515.2727546790 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 515.2580299956 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.94D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-p008.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 = 0.7547 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.035356254 A.U. after 1 cycles NFock= 1 Conv=0.30D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 713 NBasis= 713 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 713 NOA= 37 NOB= 36 NVA= 676 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.11359012D+03 **** Warning!!: The largest beta MO coefficient is 0.12459239D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.16D-14 1.45D-09 XBig12= 7.13D+01 9.49D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.16D-14 1.45D-09 XBig12= 8.52D+00 3.11D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 3.93D-01 8.22D-02. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 7.28D-03 1.32D-02. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 8.15D-05 9.09D-04. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 9.08D-07 6.73D-05. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 9.53D-09 6.63D-06. 53 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 1.01D-10 7.17D-07. 6 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 9.78D-13 6.37D-08. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 1.93D-14 6.21D-09. 3 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 1.65D-15 2.77D-09. 2 vectors produced by pass 11 Test12= 7.16D-14 1.45D-09 XBig12= 1.11D-15 2.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 529 with 69 vectors. Isotropic polarizability for W= 0.000000 90.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.32495 -19.31894 -19.25836 -10.35521 -10.31819 Alpha occ. eigenvalues -- -10.28671 -10.28096 -10.27950 -10.26993 -1.24486 Alpha occ. eigenvalues -- -1.14059 -1.03534 -0.89842 -0.85207 -0.80225 Alpha occ. eigenvalues -- -0.79531 -0.68436 -0.67121 -0.62749 -0.60255 Alpha occ. eigenvalues -- -0.57540 -0.55723 -0.53842 -0.52568 -0.50196 Alpha occ. eigenvalues -- -0.48996 -0.48218 -0.47207 -0.46882 -0.45894 Alpha occ. eigenvalues -- -0.45162 -0.43781 -0.42719 -0.40937 -0.40549 Alpha occ. eigenvalues -- -0.35634 -0.21488 Alpha virt. eigenvalues -- 0.02556 0.03332 0.03753 0.03882 0.05079 Alpha virt. eigenvalues -- 0.05337 0.05624 0.05971 0.06251 0.07407 Alpha virt. eigenvalues -- 0.07646 0.07996 0.08652 0.08976 0.10147 Alpha virt. eigenvalues -- 0.11116 0.11560 0.11817 0.12071 0.12380 Alpha virt. eigenvalues -- 0.12696 0.13209 0.13645 0.13951 0.14393 Alpha virt. eigenvalues -- 0.14696 0.15194 0.15547 0.16132 0.16319 Alpha virt. eigenvalues -- 0.16825 0.17421 0.17594 0.18194 0.18881 Alpha virt. eigenvalues -- 0.19355 0.19652 0.20221 0.21267 0.22051 Alpha virt. eigenvalues -- 0.22106 0.22513 0.23302 0.23947 0.24101 Alpha virt. eigenvalues -- 0.24683 0.25162 0.25955 0.26164 0.26358 Alpha virt. eigenvalues -- 0.26917 0.27334 0.27917 0.28296 0.29018 Alpha virt. eigenvalues -- 0.29542 0.30014 0.30752 0.30895 0.31573 Alpha virt. eigenvalues -- 0.32202 0.32953 0.33178 0.33679 0.34053 Alpha virt. eigenvalues -- 0.34563 0.34925 0.35343 0.36064 0.36132 Alpha virt. eigenvalues -- 0.37039 0.37160 0.37446 0.37796 0.37987 Alpha virt. eigenvalues -- 0.38458 0.38918 0.39235 0.39961 0.40198 Alpha virt. eigenvalues -- 0.40238 0.40906 0.41940 0.42279 0.42487 Alpha virt. eigenvalues -- 0.42532 0.42989 0.43415 0.43935 0.44443 Alpha virt. eigenvalues -- 0.44845 0.45019 0.45949 0.46336 0.46678 Alpha virt. eigenvalues -- 0.47281 0.47629 0.48348 0.48531 0.48755 Alpha virt. eigenvalues -- 0.49352 0.49968 0.50474 0.51004 0.51184 Alpha virt. eigenvalues -- 0.51584 0.52649 0.53026 0.53460 0.53996 Alpha virt. eigenvalues -- 0.54462 0.54758 0.55005 0.55539 0.56066 Alpha virt. eigenvalues -- 0.56837 0.57691 0.58175 0.59057 0.59401 Alpha virt. eigenvalues -- 0.59623 0.60153 0.60736 0.61074 0.61539 Alpha virt. eigenvalues -- 0.62494 0.63545 0.63929 0.64443 0.65234 Alpha virt. eigenvalues -- 0.65572 0.66016 0.66372 0.68136 0.69277 Alpha virt. eigenvalues -- 0.69803 0.70191 0.70502 0.71099 0.72108 Alpha virt. eigenvalues -- 0.72284 0.73032 0.74068 0.74610 0.75454 Alpha virt. eigenvalues -- 0.75980 0.76439 0.76697 0.77299 0.78571 Alpha virt. eigenvalues -- 0.78902 0.79157 0.79800 0.80510 0.80748 Alpha virt. eigenvalues -- 0.81208 0.82428 0.82520 0.83097 0.84002 Alpha virt. eigenvalues -- 0.84457 0.85261 0.85549 0.85968 0.86808 Alpha virt. eigenvalues -- 0.87598 0.88075 0.88432 0.88954 0.89669 Alpha virt. eigenvalues -- 0.90648 0.91423 0.91583 0.91736 0.91936 Alpha virt. eigenvalues -- 0.93642 0.94147 0.94377 0.94892 0.95169 Alpha virt. eigenvalues -- 0.95840 0.96463 0.97386 0.97924 0.98779 Alpha virt. eigenvalues -- 0.99261 0.99598 1.00217 1.00973 1.01360 Alpha virt. eigenvalues -- 1.02373 1.03371 1.03908 1.04136 1.04335 Alpha virt. eigenvalues -- 1.05119 1.05612 1.06058 1.06917 1.06987 Alpha virt. eigenvalues -- 1.08427 1.09269 1.09575 1.09931 1.10794 Alpha virt. eigenvalues -- 1.11304 1.12205 1.13056 1.14164 1.14603 Alpha virt. eigenvalues -- 1.15190 1.15357 1.16366 1.17033 1.17456 Alpha virt. eigenvalues -- 1.18062 1.18549 1.19365 1.20078 1.20756 Alpha virt. eigenvalues -- 1.21300 1.22557 1.22722 1.22945 1.24372 Alpha virt. eigenvalues -- 1.25508 1.25683 1.26372 1.26900 1.27560 Alpha virt. eigenvalues -- 1.28513 1.28831 1.29322 1.30182 1.31637 Alpha virt. eigenvalues -- 1.31940 1.32846 1.33260 1.34447 1.34937 Alpha virt. eigenvalues -- 1.36228 1.36531 1.37674 1.38515 1.39096 Alpha virt. eigenvalues -- 1.39698 1.40551 1.42185 1.42690 1.43594 Alpha virt. eigenvalues -- 1.44269 1.44866 1.45181 1.45638 1.46141 Alpha virt. eigenvalues -- 1.46746 1.47935 1.48973 1.49137 1.50065 Alpha virt. eigenvalues -- 1.50315 1.51100 1.51792 1.53307 1.53420 Alpha virt. eigenvalues -- 1.55019 1.55821 1.56269 1.57065 1.57318 Alpha virt. eigenvalues -- 1.57779 1.58293 1.58359 1.59420 1.60066 Alpha virt. eigenvalues -- 1.60187 1.60456 1.61125 1.61979 1.62064 Alpha virt. eigenvalues -- 1.62842 1.64246 1.64798 1.65136 1.66075 Alpha virt. eigenvalues -- 1.66471 1.67241 1.68010 1.68672 1.69184 Alpha virt. eigenvalues -- 1.70346 1.70500 1.72151 1.72791 1.73693 Alpha virt. eigenvalues -- 1.74157 1.74757 1.75820 1.76367 1.77249 Alpha virt. eigenvalues -- 1.77541 1.77916 1.78945 1.79605 1.80027 Alpha virt. eigenvalues -- 1.81395 1.82358 1.82721 1.82832 1.84307 Alpha virt. eigenvalues -- 1.85929 1.86732 1.87144 1.88270 1.89378 Alpha virt. eigenvalues -- 1.90815 1.91673 1.91989 1.92462 1.93540 Alpha virt. eigenvalues -- 1.94173 1.94978 1.95078 1.96266 1.97653 Alpha virt. eigenvalues -- 1.98955 1.99417 1.99877 2.00920 2.01628 Alpha virt. eigenvalues -- 2.02529 2.03483 2.04927 2.05336 2.06768 Alpha virt. eigenvalues -- 2.07273 2.08425 2.09544 2.10016 2.10821 Alpha virt. eigenvalues -- 2.11240 2.12157 2.13138 2.13908 2.14543 Alpha virt. eigenvalues -- 2.15963 2.16950 2.17672 2.19026 2.20777 Alpha virt. eigenvalues -- 2.21695 2.23110 2.23444 2.24277 2.25608 Alpha virt. eigenvalues -- 2.27927 2.28460 2.28774 2.30880 2.31776 Alpha virt. eigenvalues -- 2.33224 2.34271 2.35517 2.36652 2.37736 Alpha virt. eigenvalues -- 2.37963 2.39345 2.40400 2.42979 2.44488 Alpha virt. eigenvalues -- 2.45520 2.46614 2.48995 2.49927 2.51641 Alpha virt. eigenvalues -- 2.52021 2.54247 2.55061 2.56403 2.57254 Alpha virt. eigenvalues -- 2.59158 2.60600 2.61810 2.64341 2.66004 Alpha virt. eigenvalues -- 2.66364 2.69032 2.70342 2.73544 2.74288 Alpha virt. eigenvalues -- 2.75688 2.77585 2.78580 2.82718 2.85424 Alpha virt. eigenvalues -- 2.86977 2.88966 2.90592 2.92081 2.95435 Alpha virt. eigenvalues -- 2.96976 2.97931 2.99561 3.00938 3.01273 Alpha virt. eigenvalues -- 3.03934 3.04982 3.08257 3.08993 3.11635 Alpha virt. eigenvalues -- 3.12794 3.15729 3.17369 3.19316 3.20650 Alpha virt. eigenvalues -- 3.23206 3.25605 3.26715 3.28318 3.29986 Alpha virt. eigenvalues -- 3.30846 3.31681 3.33289 3.34620 3.38036 Alpha virt. eigenvalues -- 3.38677 3.39966 3.40682 3.41662 3.42838 Alpha virt. eigenvalues -- 3.43828 3.45167 3.46390 3.47591 3.49718 Alpha virt. eigenvalues -- 3.50080 3.51284 3.52274 3.53644 3.55190 Alpha virt. eigenvalues -- 3.55617 3.55984 3.57120 3.58884 3.59006 Alpha virt. eigenvalues -- 3.60103 3.62176 3.63268 3.64457 3.65312 Alpha virt. eigenvalues -- 3.65464 3.66373 3.67806 3.68488 3.68850 Alpha virt. eigenvalues -- 3.70695 3.71807 3.72693 3.74675 3.76188 Alpha virt. eigenvalues -- 3.77409 3.78045 3.79127 3.79391 3.80981 Alpha virt. eigenvalues -- 3.82276 3.82749 3.83284 3.84020 3.84411 Alpha virt. eigenvalues -- 3.86206 3.87876 3.89670 3.90770 3.92223 Alpha virt. eigenvalues -- 3.93535 3.94806 3.94995 3.95760 3.97627 Alpha virt. eigenvalues -- 3.98115 3.98644 3.99094 4.00119 4.01738 Alpha virt. eigenvalues -- 4.02609 4.04844 4.06285 4.08333 4.08793 Alpha virt. eigenvalues -- 4.09853 4.10248 4.12247 4.13555 4.14842 Alpha virt. eigenvalues -- 4.16685 4.17512 4.19196 4.19747 4.21220 Alpha virt. eigenvalues -- 4.22577 4.23288 4.24932 4.25641 4.27219 Alpha virt. eigenvalues -- 4.28626 4.30223 4.30551 4.32482 4.32762 Alpha virt. eigenvalues -- 4.33851 4.35744 4.37014 4.37193 4.38752 Alpha virt. eigenvalues -- 4.41219 4.42824 4.42953 4.44936 4.45617 Alpha virt. eigenvalues -- 4.47548 4.48385 4.50689 4.51553 4.52359 Alpha virt. eigenvalues -- 4.54553 4.56036 4.56584 4.58108 4.58924 Alpha virt. eigenvalues -- 4.59569 4.61011 4.62294 4.63023 4.64893 Alpha virt. eigenvalues -- 4.65605 4.65980 4.68101 4.69555 4.71909 Alpha virt. eigenvalues -- 4.72698 4.74581 4.75636 4.77441 4.78370 Alpha virt. eigenvalues -- 4.79389 4.80389 4.83312 4.84404 4.85117 Alpha virt. eigenvalues -- 4.86649 4.87940 4.89841 4.90542 4.92408 Alpha virt. eigenvalues -- 4.94151 4.94547 4.96963 5.00025 5.02040 Alpha virt. eigenvalues -- 5.03041 5.04421 5.06444 5.07469 5.09558 Alpha virt. eigenvalues -- 5.10595 5.11201 5.12479 5.13866 5.15935 Alpha virt. eigenvalues -- 5.16665 5.17283 5.18850 5.20794 5.22256 Alpha virt. eigenvalues -- 5.22658 5.24496 5.26116 5.27398 5.28483 Alpha virt. eigenvalues -- 5.30047 5.30757 5.33741 5.33958 5.34294 Alpha virt. eigenvalues -- 5.35234 5.39618 5.40871 5.42023 5.43573 Alpha virt. eigenvalues -- 5.43970 5.48729 5.49042 5.51415 5.52898 Alpha virt. eigenvalues -- 5.54467 5.55279 5.56734 5.61003 5.62140 Alpha virt. eigenvalues -- 5.65036 5.66562 5.68054 5.70867 5.76239 Alpha virt. eigenvalues -- 5.82686 5.85663 5.86740 5.88972 5.90273 Alpha virt. eigenvalues -- 5.91493 5.95492 5.97429 5.98470 6.00111 Alpha virt. eigenvalues -- 6.00797 6.04547 6.08080 6.10207 6.11859 Alpha virt. eigenvalues -- 6.15285 6.24824 6.31656 6.34847 6.36185 Alpha virt. eigenvalues -- 6.41664 6.47740 6.51025 6.53018 6.59023 Alpha virt. eigenvalues -- 6.60379 6.63162 6.64359 6.66704 6.68893 Alpha virt. eigenvalues -- 6.72275 6.74386 6.75984 6.77652 6.80617 Alpha virt. eigenvalues -- 6.83262 6.90670 6.93077 6.98430 6.99066 Alpha virt. eigenvalues -- 7.02652 7.03852 7.06605 7.11635 7.12912 Alpha virt. eigenvalues -- 7.14372 7.21045 7.22621 7.29499 7.33376 Alpha virt. eigenvalues -- 7.37071 7.38770 7.39295 7.58108 7.61670 Alpha virt. eigenvalues -- 7.74303 7.82051 7.95711 8.00374 8.23938 Alpha virt. eigenvalues -- 8.27143 8.43662 15.51660 15.77354 15.95854 Alpha virt. eigenvalues -- 16.38026 17.46250 17.69779 18.15392 18.91967 Alpha virt. eigenvalues -- 20.22611 Beta occ. eigenvalues -- -19.32490 -19.31899 -19.25483 -10.35390 -10.30729 Beta occ. eigenvalues -- -10.28759 -10.28098 -10.27945 -10.27070 -1.24473 Beta occ. eigenvalues -- -1.12951 -1.03481 -0.89437 -0.84088 -0.80148 Beta occ. eigenvalues -- -0.79351 -0.67398 -0.66783 -0.62551 -0.59759 Beta occ. eigenvalues -- -0.56998 -0.55209 -0.53389 -0.52048 -0.49079 Beta occ. eigenvalues -- -0.48543 -0.47841 -0.47143 -0.46679 -0.45597 Beta occ. eigenvalues -- -0.44860 -0.43076 -0.41531 -0.40511 -0.39482 Beta occ. eigenvalues -- -0.35506 Beta virt. eigenvalues -- 0.02673 0.03520 0.03992 0.04243 0.05383 Beta virt. eigenvalues -- 0.05660 0.06013 0.06126 0.06230 0.06792 Beta virt. eigenvalues -- 0.07874 0.08008 0.08355 0.09008 0.09333 Beta virt. eigenvalues -- 0.10421 0.11423 0.11773 0.12178 0.12301 Beta virt. eigenvalues -- 0.12707 0.13025 0.13424 0.13786 0.14108 Beta virt. eigenvalues -- 0.14834 0.14961 0.15423 0.15760 0.16438 Beta virt. eigenvalues -- 0.16575 0.17051 0.17637 0.17890 0.18420 Beta virt. eigenvalues -- 0.19124 0.19590 0.19844 0.20554 0.21481 Beta virt. eigenvalues -- 0.22313 0.22500 0.22687 0.23546 0.24200 Beta virt. eigenvalues -- 0.24462 0.24837 0.25385 0.26215 0.26316 Beta virt. eigenvalues -- 0.26852 0.27276 0.27486 0.28156 0.28601 Beta virt. eigenvalues -- 0.29234 0.29763 0.30306 0.31044 0.31139 Beta virt. eigenvalues -- 0.31863 0.32475 0.33184 0.33567 0.33888 Beta virt. eigenvalues -- 0.34213 0.34718 0.35121 0.35507 0.36268 Beta virt. eigenvalues -- 0.36424 0.37150 0.37313 0.37573 0.38000 Beta virt. eigenvalues -- 0.38141 0.38939 0.39075 0.39389 0.40110 Beta virt. eigenvalues -- 0.40518 0.40724 0.41082 0.42047 0.42426 Beta virt. eigenvalues -- 0.42673 0.42815 0.43149 0.43630 0.44146 Beta virt. eigenvalues -- 0.44638 0.45149 0.45446 0.46086 0.46490 Beta virt. eigenvalues -- 0.46818 0.47512 0.47757 0.48645 0.48672 Beta virt. eigenvalues -- 0.48842 0.49452 0.50046 0.50596 0.51114 Beta virt. eigenvalues -- 0.51350 0.51729 0.52805 0.53266 0.53692 Beta virt. eigenvalues -- 0.54038 0.54759 0.55090 0.55265 0.55624 Beta virt. eigenvalues -- 0.56259 0.56971 0.57773 0.58273 0.59157 Beta virt. eigenvalues -- 0.59479 0.59734 0.60246 0.60922 0.61281 Beta virt. eigenvalues -- 0.61655 0.62613 0.63719 0.64053 0.64604 Beta virt. eigenvalues -- 0.65315 0.65711 0.66119 0.66456 0.68234 Beta virt. eigenvalues -- 0.69421 0.69895 0.70277 0.70563 0.71266 Beta virt. eigenvalues -- 0.72170 0.72627 0.73136 0.74184 0.74722 Beta virt. eigenvalues -- 0.75466 0.76080 0.76580 0.76764 0.77319 Beta virt. eigenvalues -- 0.78634 0.79040 0.79280 0.79876 0.80658 Beta virt. eigenvalues -- 0.80806 0.81365 0.82435 0.82769 0.83177 Beta virt. eigenvalues -- 0.84093 0.84625 0.85403 0.85688 0.86074 Beta virt. eigenvalues -- 0.86907 0.87671 0.88190 0.88526 0.88968 Beta virt. eigenvalues -- 0.89701 0.90674 0.91541 0.91649 0.91855 Beta virt. eigenvalues -- 0.92109 0.93737 0.94208 0.94433 0.94918 Beta virt. eigenvalues -- 0.95225 0.95956 0.96646 0.97517 0.98013 Beta virt. eigenvalues -- 0.98866 0.99410 0.99635 1.00351 1.01134 Beta virt. eigenvalues -- 1.01462 1.02426 1.03390 1.04041 1.04261 Beta virt. eigenvalues -- 1.04428 1.05236 1.05617 1.06204 1.07006 Beta virt. eigenvalues -- 1.07212 1.08502 1.09361 1.09680 1.10049 Beta virt. eigenvalues -- 1.10834 1.11379 1.12389 1.13337 1.14226 Beta virt. eigenvalues -- 1.14650 1.15291 1.15418 1.16425 1.17088 Beta virt. eigenvalues -- 1.17483 1.18108 1.18649 1.19478 1.20150 Beta virt. eigenvalues -- 1.20879 1.21386 1.22637 1.22920 1.23057 Beta virt. eigenvalues -- 1.24564 1.25536 1.25764 1.26467 1.27008 Beta virt. eigenvalues -- 1.27609 1.28544 1.28919 1.29420 1.30313 Beta virt. eigenvalues -- 1.31703 1.32029 1.32934 1.33299 1.34614 Beta virt. eigenvalues -- 1.35075 1.36288 1.36566 1.37777 1.38556 Beta virt. eigenvalues -- 1.39174 1.39805 1.40639 1.42272 1.42833 Beta virt. eigenvalues -- 1.43662 1.44328 1.44949 1.45294 1.45700 Beta virt. eigenvalues -- 1.46227 1.46779 1.48136 1.49076 1.49302 Beta virt. eigenvalues -- 1.50254 1.50473 1.51293 1.51988 1.53422 Beta virt. eigenvalues -- 1.53586 1.55118 1.56092 1.56395 1.57130 Beta virt. eigenvalues -- 1.57547 1.57920 1.58371 1.58447 1.59535 Beta virt. eigenvalues -- 1.60222 1.60320 1.60581 1.61259 1.62089 Beta virt. eigenvalues -- 1.62355 1.62985 1.64405 1.64893 1.65236 Beta virt. eigenvalues -- 1.66237 1.66617 1.67306 1.68100 1.69012 Beta virt. eigenvalues -- 1.69261 1.70434 1.70595 1.72229 1.72936 Beta virt. eigenvalues -- 1.73939 1.74333 1.74892 1.75962 1.76457 Beta virt. eigenvalues -- 1.77360 1.77655 1.78071 1.79228 1.79732 Beta virt. eigenvalues -- 1.80305 1.81487 1.82470 1.82816 1.82978 Beta virt. eigenvalues -- 1.84451 1.86084 1.86836 1.87351 1.88395 Beta virt. eigenvalues -- 1.89554 1.90861 1.91731 1.92065 1.92646 Beta virt. eigenvalues -- 1.93729 1.94347 1.95120 1.95346 1.96389 Beta virt. eigenvalues -- 1.97832 1.99024 1.99485 2.00148 2.01011 Beta virt. eigenvalues -- 2.01796 2.02596 2.03606 2.05139 2.05592 Beta virt. eigenvalues -- 2.06833 2.07415 2.08493 2.09588 2.10135 Beta virt. eigenvalues -- 2.10939 2.11296 2.12400 2.13289 2.13986 Beta virt. eigenvalues -- 2.14647 2.16067 2.17098 2.17794 2.19122 Beta virt. eigenvalues -- 2.20858 2.21836 2.23234 2.23604 2.24547 Beta virt. eigenvalues -- 2.25689 2.27972 2.28667 2.28974 2.31012 Beta virt. eigenvalues -- 2.31993 2.33319 2.34361 2.35630 2.36943 Beta virt. eigenvalues -- 2.37832 2.38184 2.39546 2.40634 2.43034 Beta virt. eigenvalues -- 2.44934 2.45650 2.46743 2.49356 2.50281 Beta virt. eigenvalues -- 2.51784 2.52248 2.54413 2.55336 2.56576 Beta virt. eigenvalues -- 2.57599 2.59421 2.60837 2.62024 2.64502 Beta virt. eigenvalues -- 2.66167 2.66607 2.69380 2.70552 2.74064 Beta virt. eigenvalues -- 2.74511 2.75801 2.77773 2.78779 2.82909 Beta virt. eigenvalues -- 2.85629 2.87082 2.89455 2.90880 2.92219 Beta virt. eigenvalues -- 2.95803 2.97198 2.98343 2.99786 3.01172 Beta virt. eigenvalues -- 3.01580 3.04307 3.05092 3.08753 3.09389 Beta virt. eigenvalues -- 3.11765 3.13184 3.15931 3.17585 3.20026 Beta virt. eigenvalues -- 3.21284 3.23697 3.25903 3.27827 3.28670 Beta virt. eigenvalues -- 3.30395 3.31102 3.31983 3.33879 3.34843 Beta virt. eigenvalues -- 3.38289 3.39017 3.40210 3.40992 3.42004 Beta virt. eigenvalues -- 3.43146 3.44076 3.45514 3.46662 3.47814 Beta virt. eigenvalues -- 3.50196 3.50473 3.51686 3.52530 3.54319 Beta virt. eigenvalues -- 3.55653 3.55926 3.56145 3.57784 3.59058 Beta virt. eigenvalues -- 3.59280 3.60878 3.62641 3.63531 3.64918 Beta virt. eigenvalues -- 3.65794 3.66073 3.66575 3.68030 3.68846 Beta virt. eigenvalues -- 3.69162 3.70883 3.72116 3.73158 3.75046 Beta virt. eigenvalues -- 3.76568 3.77649 3.78484 3.79436 3.79849 Beta virt. eigenvalues -- 3.81343 3.82517 3.83236 3.83627 3.84230 Beta virt. eigenvalues -- 3.85047 3.86905 3.88357 3.90262 3.90997 Beta virt. eigenvalues -- 3.92445 3.93788 3.95379 3.95712 3.96050 Beta virt. eigenvalues -- 3.97892 3.98407 3.99169 3.99603 4.00487 Beta virt. eigenvalues -- 4.02039 4.02877 4.05124 4.06552 4.08753 Beta virt. eigenvalues -- 4.09184 4.10057 4.10559 4.12833 4.13805 Beta virt. eigenvalues -- 4.15398 4.17030 4.18210 4.19458 4.19961 Beta virt. eigenvalues -- 4.21522 4.22872 4.23564 4.25256 4.26024 Beta virt. eigenvalues -- 4.27431 4.28931 4.30700 4.30936 4.32891 Beta virt. eigenvalues -- 4.33113 4.34266 4.36011 4.37136 4.37532 Beta virt. eigenvalues -- 4.39163 4.41522 4.43140 4.43193 4.45089 Beta virt. eigenvalues -- 4.45750 4.48064 4.48902 4.50914 4.51946 Beta virt. eigenvalues -- 4.52471 4.54854 4.56502 4.56794 4.58340 Beta virt. eigenvalues -- 4.59093 4.59936 4.61217 4.62536 4.63131 Beta virt. eigenvalues -- 4.65198 4.65852 4.66152 4.68301 4.69927 Beta virt. eigenvalues -- 4.72113 4.72880 4.74786 4.75764 4.77628 Beta virt. eigenvalues -- 4.78592 4.79775 4.80568 4.83585 4.84523 Beta virt. eigenvalues -- 4.85223 4.86891 4.88151 4.90014 4.90731 Beta virt. eigenvalues -- 4.92521 4.94404 4.94719 4.97248 5.00148 Beta virt. eigenvalues -- 5.02332 5.03241 5.04614 5.06610 5.07650 Beta virt. eigenvalues -- 5.09737 5.10747 5.11348 5.12651 5.14007 Beta virt. eigenvalues -- 5.16144 5.16793 5.17597 5.19018 5.20996 Beta virt. eigenvalues -- 5.22515 5.22960 5.24732 5.26339 5.27638 Beta virt. eigenvalues -- 5.28641 5.30144 5.30949 5.33956 5.34254 Beta virt. eigenvalues -- 5.34371 5.35364 5.39827 5.40998 5.42189 Beta virt. eigenvalues -- 5.43735 5.44284 5.48906 5.49252 5.51600 Beta virt. eigenvalues -- 5.53045 5.54723 5.55395 5.56891 5.61138 Beta virt. eigenvalues -- 5.62288 5.65181 5.66674 5.68187 5.71096 Beta virt. eigenvalues -- 5.76453 5.82851 5.85939 5.86771 5.89084 Beta virt. eigenvalues -- 5.90435 5.91584 5.95689 5.97603 5.98604 Beta virt. eigenvalues -- 6.00278 6.00895 6.04931 6.08129 6.10273 Beta virt. eigenvalues -- 6.12090 6.15366 6.24850 6.31877 6.35130 Beta virt. eigenvalues -- 6.36260 6.41929 6.47802 6.51080 6.53115 Beta virt. eigenvalues -- 6.59088 6.60718 6.63240 6.64802 6.66748 Beta virt. eigenvalues -- 6.69321 6.72339 6.74478 6.76024 6.78331 Beta virt. eigenvalues -- 6.80739 6.83451 6.90687 6.93148 6.98747 Beta virt. eigenvalues -- 6.99213 7.02721 7.04084 7.07228 7.11961 Beta virt. eigenvalues -- 7.13244 7.14645 7.21417 7.22816 7.29644 Beta virt. eigenvalues -- 7.34098 7.37578 7.38978 7.39922 7.58160 Beta virt. eigenvalues -- 7.61746 7.74554 7.82072 7.95767 8.00698 Beta virt. eigenvalues -- 8.24134 8.27285 8.43672 15.52128 15.77788 Beta virt. eigenvalues -- 15.96178 16.38963 17.46242 17.69920 18.15424 Beta virt. eigenvalues -- 18.92037 20.22905 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.393878 0.458931 0.007820 -0.006205 -0.076912 -0.047909 2 C 0.458931 7.004784 0.409486 0.481661 -0.585195 0.114910 3 H 0.007820 0.409486 0.392183 -0.020530 0.005551 -0.011989 4 H -0.006205 0.481661 -0.020530 0.428388 -0.062411 0.010389 5 C -0.076912 -0.585195 0.005551 -0.062411 6.603623 -0.139864 6 C -0.047909 0.114910 -0.011989 0.010389 -0.139864 6.214660 7 H -0.005242 -0.053637 -0.020290 -0.001081 -0.022211 0.382394 8 H -0.030932 -0.071846 -0.000297 0.000976 -0.127673 0.474165 9 C 0.001660 -0.033102 0.004744 -0.005472 0.029141 -0.484815 10 C -0.002443 0.000906 0.000537 -0.000570 -0.101834 -0.006705 11 H -0.000106 0.004500 0.000277 0.000207 -0.012050 -0.007196 12 H -0.000359 0.001434 0.000060 0.000162 -0.018461 -0.003335 13 H -0.000014 -0.001015 0.000049 -0.000125 0.004750 0.006794 14 C 0.014137 -0.143918 -0.009734 -0.032933 -0.907572 -0.140841 15 H -0.001876 -0.015997 -0.002726 -0.000758 -0.083045 0.009071 16 H 0.003308 0.005987 -0.000222 -0.002202 -0.062141 -0.056400 17 H -0.002012 -0.057825 0.000175 -0.021687 -0.144609 -0.003507 18 O 0.003285 0.040162 -0.010260 -0.001015 -0.637696 0.092881 19 O 0.003875 -0.007897 0.001096 0.001682 -0.053502 -0.128164 20 H -0.000769 0.000096 -0.000284 0.002912 0.009678 0.021308 21 O -0.001430 0.001294 0.000846 -0.000305 0.051891 0.040021 22 H -0.001106 -0.003458 -0.000800 0.000748 -0.005560 -0.053557 7 8 9 10 11 12 1 H -0.005242 -0.030932 0.001660 -0.002443 -0.000106 -0.000359 2 C -0.053637 -0.071846 -0.033102 0.000906 0.004500 0.001434 3 H -0.020290 -0.000297 0.004744 0.000537 0.000277 0.000060 4 H -0.001081 0.000976 -0.005472 -0.000570 0.000207 0.000162 5 C -0.022211 -0.127673 0.029141 -0.101834 -0.012050 -0.018461 6 C 0.382394 0.474165 -0.484815 -0.006705 -0.007196 -0.003335 7 H 0.644951 -0.039015 -0.178613 0.025512 0.002748 -0.001580 8 H -0.039015 0.610721 -0.180475 0.026605 -0.004030 0.003366 9 C -0.178613 -0.180475 7.609003 -0.640088 0.005450 0.015100 10 C 0.025512 0.026605 -0.640088 6.367130 0.337827 0.377905 11 H 0.002748 -0.004030 0.005450 0.337827 0.428874 -0.002498 12 H -0.001580 0.003366 0.015100 0.377905 -0.002498 0.358118 13 H -0.001541 0.001233 -0.163146 0.516393 -0.023264 -0.002643 14 C 0.019510 0.043558 -0.027649 0.006759 -0.000240 0.006243 15 H 0.001493 0.009726 -0.029725 0.013486 -0.001541 0.000762 16 H -0.002421 -0.003004 0.036575 -0.000805 -0.011074 -0.000641 17 H 0.009541 -0.000758 0.012969 0.002294 0.001853 0.000612 18 O -0.009045 0.040305 0.015739 0.014558 0.001017 0.002003 19 O 0.009193 -0.018417 0.037029 -0.003058 0.000237 -0.000179 20 H -0.000930 0.003164 -0.000816 0.000713 -0.000049 0.000107 21 O -0.003255 0.002626 -0.470528 0.014428 0.044659 0.002196 22 H -0.001834 0.016604 0.130505 -0.027318 -0.013570 0.002950 13 14 15 16 17 18 1 H -0.000014 0.014137 -0.001876 0.003308 -0.002012 0.003285 2 C -0.001015 -0.143918 -0.015997 0.005987 -0.057825 0.040162 3 H 0.000049 -0.009734 -0.002726 -0.000222 0.000175 -0.010260 4 H -0.000125 -0.032933 -0.000758 -0.002202 -0.021687 -0.001015 5 C 0.004750 -0.907572 -0.083045 -0.062141 -0.144609 -0.637696 6 C 0.006794 -0.140841 0.009071 -0.056400 -0.003507 0.092881 7 H -0.001541 0.019510 0.001493 -0.002421 0.009541 -0.009045 8 H 0.001233 0.043558 0.009726 -0.003004 -0.000758 0.040305 9 C -0.163146 -0.027649 -0.029725 0.036575 0.012969 0.015739 10 C 0.516393 0.006759 0.013486 -0.000805 0.002294 0.014558 11 H -0.023264 -0.000240 -0.001541 -0.011074 0.001853 0.001017 12 H -0.002643 0.006243 0.000762 -0.000641 0.000612 0.002003 13 H 0.396804 0.000428 0.000526 -0.000291 0.000132 -0.000086 14 C 0.000428 7.036474 0.420805 0.365724 0.529541 0.123030 15 H 0.000526 0.420805 0.373514 -0.005705 -0.007879 0.007385 16 H -0.000291 0.365724 -0.005705 0.393977 -0.008052 0.027969 17 H 0.000132 0.529541 -0.007879 -0.008052 0.485254 0.019837 18 O -0.000086 0.123030 0.007385 0.027969 0.019837 9.091114 19 O -0.000170 0.021160 0.001768 0.001567 -0.000395 -0.137210 20 H -0.000025 -0.002886 0.000339 -0.001519 -0.000040 -0.002194 21 O -0.000014 -0.018197 0.002019 -0.010108 0.000298 -0.002022 22 H -0.001408 0.004266 -0.000891 0.005136 0.000341 0.000443 19 20 21 22 1 H 0.003875 -0.000769 -0.001430 -0.001106 2 C -0.007897 0.000096 0.001294 -0.003458 3 H 0.001096 -0.000284 0.000846 -0.000800 4 H 0.001682 0.002912 -0.000305 0.000748 5 C -0.053502 0.009678 0.051891 -0.005560 6 C -0.128164 0.021308 0.040021 -0.053557 7 H 0.009193 -0.000930 -0.003255 -0.001834 8 H -0.018417 0.003164 0.002626 0.016604 9 C 0.037029 -0.000816 -0.470528 0.130505 10 C -0.003058 0.000713 0.014428 -0.027318 11 H 0.000237 -0.000049 0.044659 -0.013570 12 H -0.000179 0.000107 0.002196 0.002950 13 H -0.000170 -0.000025 -0.000014 -0.001408 14 C 0.021160 -0.002886 -0.018197 0.004266 15 H 0.001768 0.000339 0.002019 -0.000891 16 H 0.001567 -0.001519 -0.010108 0.005136 17 H -0.000395 -0.000040 0.000298 0.000341 18 O -0.137210 -0.002194 -0.002022 0.000443 19 O 8.493333 0.078696 -0.010566 -0.048620 20 H 0.078696 0.807233 0.001321 0.001175 21 O -0.010566 0.001321 9.173460 0.040925 22 H -0.048620 0.001175 0.040925 0.699163 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000608 -0.000085 -0.000184 -0.000443 0.001191 -0.001912 2 C -0.000085 0.039330 -0.000255 -0.002288 -0.026523 -0.019690 3 H -0.000184 -0.000255 -0.001334 0.002353 -0.001134 -0.001609 4 H -0.000443 -0.002288 0.002353 -0.006534 0.002678 0.001454 5 C 0.001191 -0.026523 -0.001134 0.002678 0.123015 0.011901 6 C -0.001912 -0.019690 -0.001609 0.001454 0.011901 0.032716 7 H -0.000152 0.000834 -0.001458 0.000681 -0.003249 0.044972 8 H -0.000444 -0.005313 0.001078 -0.000392 0.002621 0.009312 9 C 0.001858 0.023431 0.001389 0.000640 -0.044400 -0.279814 10 C -0.000316 -0.004753 -0.000136 -0.000070 0.000623 0.104110 11 H 0.000064 0.001112 0.000015 0.000060 -0.000538 -0.013074 12 H -0.000008 -0.000218 0.000020 -0.000005 0.000820 0.010417 13 H -0.000044 -0.000592 -0.000008 -0.000025 -0.000141 0.012688 14 C -0.000973 0.002969 0.000454 -0.000119 -0.023952 -0.001606 15 H -0.000079 -0.001451 0.000494 -0.000446 -0.003306 0.004419 16 H 0.000036 0.000803 0.000138 -0.000176 -0.002860 -0.007280 17 H -0.000239 0.001570 -0.000932 0.001980 0.003257 0.003016 18 O 0.000022 0.002914 0.000201 0.000006 -0.012926 0.008163 19 O -0.000775 -0.000829 -0.000171 0.000050 -0.001506 -0.004994 20 H 0.000137 0.000109 0.000033 0.000015 0.000141 0.000340 21 O -0.000342 -0.002470 -0.000288 0.000042 0.003191 0.038286 22 H 0.000120 0.001717 0.000064 0.000028 -0.000324 -0.004440 7 8 9 10 11 12 1 H -0.000152 -0.000444 0.001858 -0.000316 0.000064 -0.000008 2 C 0.000834 -0.005313 0.023431 -0.004753 0.001112 -0.000218 3 H -0.001458 0.001078 0.001389 -0.000136 0.000015 0.000020 4 H 0.000681 -0.000392 0.000640 -0.000070 0.000060 -0.000005 5 C -0.003249 0.002621 -0.044400 0.000623 -0.000538 0.000820 6 C 0.044972 0.009312 -0.279814 0.104110 -0.013074 0.010417 7 H 0.018890 -0.000129 -0.071680 0.009542 -0.000042 -0.000205 8 H -0.000129 0.017159 -0.009733 0.003658 -0.001364 0.000720 9 C -0.071680 -0.009733 1.733289 -0.215001 0.032999 -0.027960 10 C 0.009542 0.003658 -0.215001 -0.004384 -0.019444 0.009545 11 H -0.000042 -0.001364 0.032999 -0.019444 0.057834 -0.003212 12 H -0.000205 0.000720 -0.027960 0.009545 -0.003212 -0.002873 13 H 0.000323 0.000637 -0.043598 0.028658 -0.011279 0.005514 14 C -0.001972 0.000881 0.006780 -0.001750 -0.000618 -0.000017 15 H -0.000437 0.000843 -0.005321 0.001084 -0.000971 0.000230 16 H -0.000814 -0.000556 0.010315 -0.002200 0.002585 -0.000593 17 H 0.000242 0.000141 -0.001366 0.000349 -0.000059 -0.000088 18 O 0.000970 -0.000345 -0.002721 0.002150 -0.000584 0.000066 19 O -0.000016 0.000052 0.007147 -0.000932 0.000146 -0.000077 20 H -0.000068 0.000028 -0.000592 0.000018 -0.000008 0.000005 21 O 0.006335 0.002465 -0.225819 0.038953 -0.000666 0.001659 22 H -0.001004 -0.001200 0.007330 -0.004757 0.000635 -0.000163 13 14 15 16 17 18 1 H -0.000044 -0.000973 -0.000079 0.000036 -0.000239 0.000022 2 C -0.000592 0.002969 -0.001451 0.000803 0.001570 0.002914 3 H -0.000008 0.000454 0.000494 0.000138 -0.000932 0.000201 4 H -0.000025 -0.000119 -0.000446 -0.000176 0.001980 0.000006 5 C -0.000141 -0.023952 -0.003306 -0.002860 0.003257 -0.012926 6 C 0.012688 -0.001606 0.004419 -0.007280 0.003016 0.008163 7 H 0.000323 -0.001972 -0.000437 -0.000814 0.000242 0.000970 8 H 0.000637 0.000881 0.000843 -0.000556 0.000141 -0.000345 9 C -0.043598 0.006780 -0.005321 0.010315 -0.001366 -0.002721 10 C 0.028658 -0.001750 0.001084 -0.002200 0.000349 0.002150 11 H -0.011279 -0.000618 -0.000971 0.002585 -0.000059 -0.000584 12 H 0.005514 -0.000017 0.000230 -0.000593 -0.000088 0.000066 13 H 0.023546 -0.000193 0.000281 -0.000890 0.000055 0.000248 14 C -0.000193 0.026943 0.001401 0.001714 -0.002366 0.001237 15 H 0.000281 0.001401 -0.000392 0.000078 0.001893 0.000603 16 H -0.000890 0.001714 0.000078 0.000787 -0.000684 -0.000159 17 H 0.000055 -0.002366 0.001893 -0.000684 -0.007034 -0.000133 18 O 0.000248 0.001237 0.000603 -0.000159 -0.000133 0.001493 19 O -0.000133 0.000523 0.000089 0.000041 -0.000122 -0.001072 20 H 0.000000 -0.000115 0.000014 -0.000028 -0.000032 -0.000420 21 O 0.006758 0.000125 0.000315 -0.001151 -0.000055 0.000260 22 H -0.000816 0.000717 -0.000218 0.000260 -0.000008 -0.000058 19 20 21 22 1 H -0.000775 0.000137 -0.000342 0.000120 2 C -0.000829 0.000109 -0.002470 0.001717 3 H -0.000171 0.000033 -0.000288 0.000064 4 H 0.000050 0.000015 0.000042 0.000028 5 C -0.001506 0.000141 0.003191 -0.000324 6 C -0.004994 0.000340 0.038286 -0.004440 7 H -0.000016 -0.000068 0.006335 -0.001004 8 H 0.000052 0.000028 0.002465 -0.001200 9 C 0.007147 -0.000592 -0.225819 0.007330 10 C -0.000932 0.000018 0.038953 -0.004757 11 H 0.000146 -0.000008 -0.000666 0.000635 12 H -0.000077 0.000005 0.001659 -0.000163 13 H -0.000133 0.000000 0.006758 -0.000816 14 C 0.000523 -0.000115 0.000125 0.000717 15 H 0.000089 0.000014 0.000315 -0.000218 16 H 0.000041 -0.000028 -0.001151 0.000260 17 H -0.000122 -0.000032 -0.000055 -0.000008 18 O -0.001072 -0.000420 0.000260 -0.000058 19 O 0.003167 0.001635 -0.002465 0.001501 20 H 0.001635 -0.001399 0.000009 -0.000349 21 O -0.002465 0.000009 0.227602 0.003658 22 H 0.001501 -0.000349 0.003658 -0.012173 Mulliken charges and spin densities: 1 2 1 H 0.290420 -0.001960 2 C -1.550263 0.010323 3 H 0.254309 -0.001268 4 H 0.228168 -0.000509 5 C 2.336101 0.028580 6 C -0.282312 -0.052624 7 H 0.245355 0.001562 8 H 0.243397 0.020119 9 C 0.316512 0.897173 10 C -0.922234 -0.055051 11 H 0.247969 0.043590 12 H 0.258678 -0.006424 13 H 0.266633 0.020987 14 C -1.307665 0.010064 15 H 0.309250 -0.000877 16 H 0.324342 -0.000634 17 H 0.183918 -0.000614 18 O -0.680200 -0.000086 19 O -0.241455 0.001256 20 H 0.082769 -0.000529 21 O -0.859560 0.096403 22 H 0.255865 -0.009480 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.777365 0.006587 5 C 2.336101 0.028580 6 C 0.206440 -0.030944 9 C 0.316512 0.897173 10 C -0.148954 0.003102 14 C -0.490155 0.007939 18 O -0.680200 -0.000086 19 O -0.158685 0.000727 21 O -0.603695 0.086923 APT charges: 1 1 H 0.005148 2 C -0.033480 3 H 0.005349 4 H -0.018652 5 C 0.447930 6 C 0.048382 7 H -0.002390 8 H -0.027124 9 C 0.292181 10 C 0.099595 11 H -0.051838 12 H 0.000571 13 H -0.020706 14 C -0.016368 15 H 0.004390 16 H 0.015011 17 H -0.002416 18 O -0.313510 19 O -0.374871 20 H 0.263537 21 O -0.634434 22 H 0.313696 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.041634 5 C 0.447930 6 C 0.018868 9 C 0.292181 10 C 0.027622 14 C 0.000616 18 O -0.313510 19 O -0.111334 21 O -0.320738 Electronic spatial extent (au): = 1299.3240 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.7986 Y= -0.9689 Z= 0.5416 Tot= 3.0107 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.0430 YY= -52.1868 ZZ= -57.5193 XY= -6.0989 XZ= 0.7880 YZ= -0.6600 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7933 YY= 3.0629 ZZ= -2.2696 XY= -6.0989 XZ= 0.7880 YZ= -0.6600 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.7729 YYY= 26.1165 ZZZ= -4.2089 XYY= -17.2550 XXY= 7.2761 XXZ= -4.4956 XZZ= -3.1548 YZZ= 3.6190 YYZ= -2.8075 XYZ= 2.5896 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -945.2758 YYYY= -455.6347 ZZZZ= -244.8785 XXXY= -42.6511 XXXZ= 16.1511 YYYX= -38.2711 YYYZ= -19.5300 ZZZX= 0.6559 ZZZY= -1.8125 XXYY= -230.5908 XXZZ= -204.0843 YYZZ= -119.5601 XXYZ= -5.3682 YYXZ= 11.5349 ZZXY= -3.4454 N-N= 5.152580299956D+02 E-N=-2.111144601879D+03 KE= 4.593127188413D+02 Exact polarizability: 98.665 -2.094 93.018 -3.141 1.543 80.059 Approx polarizability: 93.946 -2.408 100.777 -1.595 1.319 90.672 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00005 -0.20450 -0.07297 -0.06821 2 C(13) 0.00006 0.07187 0.02565 0.02397 3 H(1) -0.00005 -0.21859 -0.07800 -0.07291 4 H(1) 0.00044 1.95068 0.69605 0.65068 5 C(13) 0.05783 65.01027 23.19728 21.68509 6 C(13) -0.02557 -28.74126 -10.25560 -9.58705 7 H(1) 0.00277 12.39258 4.42198 4.13372 8 H(1) 0.01068 47.74651 17.03714 15.92652 9 C(13) 0.05542 62.30442 22.23177 20.78252 10 C(13) -0.02285 -25.68714 -9.16581 -8.56831 11 H(1) 0.02390 106.84350 38.12442 35.63916 12 H(1) 0.00119 5.31328 1.89591 1.77232 13 H(1) 0.01360 60.77642 21.68654 20.27283 14 C(13) -0.00109 -1.22639 -0.43761 -0.40908 15 H(1) 0.00013 0.59287 0.21155 0.19776 16 H(1) 0.00003 0.14646 0.05226 0.04885 17 H(1) 0.00004 0.19581 0.06987 0.06532 18 O(17) 0.00041 -0.25123 -0.08964 -0.08380 19 O(17) -0.00058 0.34931 0.12464 0.11652 20 H(1) -0.00004 -0.16618 -0.05930 -0.05543 21 O(17) 0.02253 -13.65502 -4.87245 -4.55482 22 H(1) -0.00113 -5.06577 -1.80759 -1.68976 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.003658 -0.002220 -0.001437 2 Atom 0.007347 -0.005564 -0.001783 3 Atom 0.002169 -0.000917 -0.001252 4 Atom 0.003184 -0.001991 -0.001193 5 Atom 0.045889 -0.042077 -0.003812 6 Atom 0.013914 -0.005612 -0.008301 7 Atom 0.001296 0.000142 -0.001438 8 Atom 0.009947 -0.009508 -0.000439 9 Atom -0.253533 -0.461593 0.715125 10 Atom 0.004274 0.001618 -0.005892 11 Atom -0.001296 0.000070 0.001226 12 Atom -0.003050 0.011258 -0.008208 13 Atom 0.014481 -0.006729 -0.007752 14 Atom 0.003242 -0.001344 -0.001898 15 Atom -0.000069 0.003003 -0.002934 16 Atom -0.001201 -0.000836 0.002037 17 Atom 0.001015 -0.000888 -0.000127 18 Atom 0.014979 -0.006161 -0.008818 19 Atom -0.001260 -0.001939 0.003199 20 Atom 0.002138 -0.000311 -0.001827 21 Atom -0.209629 -0.286073 0.495702 22 Atom 0.007918 0.004641 -0.012559 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000054 -0.001735 0.000646 2 Atom 0.002343 -0.006627 -0.000761 3 Atom 0.002257 -0.001526 -0.001237 4 Atom 0.001048 0.000167 0.000113 5 Atom 0.009410 0.057364 0.006718 6 Atom 0.005508 -0.009094 -0.001505 7 Atom 0.011726 -0.008185 -0.007128 8 Atom -0.002245 -0.012221 0.000550 9 Atom 0.152168 0.594914 0.323354 10 Atom -0.010797 -0.007036 0.008369 11 Atom -0.007320 -0.007050 0.007135 12 Atom -0.011196 0.000972 0.001370 13 Atom -0.007634 -0.004449 0.000587 14 Atom 0.005289 0.002461 0.003083 15 Atom 0.003758 0.000904 0.001803 16 Atom 0.004889 0.005236 0.007368 17 Atom 0.001990 0.002010 0.001885 18 Atom -0.007410 0.003544 -0.000336 19 Atom -0.004299 0.001032 0.005724 20 Atom -0.002565 0.001005 -0.000657 21 Atom 0.084167 0.331175 0.268396 22 Atom -0.028708 0.000557 0.001199 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0027 -1.449 -0.517 -0.483 -0.1592 0.7771 -0.6089 1 H(1) Bbb -0.0015 -0.793 -0.283 -0.264 0.2546 0.6282 0.7352 Bcc 0.0042 2.242 0.800 0.748 0.9539 -0.0379 -0.2979 Baa -0.0061 -0.821 -0.293 -0.274 -0.3158 0.8909 -0.3264 2 C(13) Bbb -0.0051 -0.680 -0.243 -0.227 0.3604 0.4309 0.8273 Bcc 0.0112 1.500 0.535 0.500 0.8777 0.1436 -0.4571 Baa -0.0024 -1.279 -0.457 -0.427 -0.1884 0.7826 0.5934 3 H(1) Bbb -0.0017 -0.887 -0.317 -0.296 0.5390 -0.4226 0.7286 Bcc 0.0041 2.167 0.773 0.723 0.8209 0.4571 -0.3422 Baa -0.0022 -1.175 -0.419 -0.392 -0.1881 0.9790 -0.0788 4 H(1) Bbb -0.0012 -0.637 -0.227 -0.213 -0.0547 0.0697 0.9961 Bcc 0.0034 1.812 0.647 0.604 0.9806 0.1917 0.0404 Baa -0.0432 -5.803 -2.071 -1.936 0.0615 0.9653 -0.2539 5 C(13) Bbb -0.0414 -5.551 -1.981 -1.851 -0.5509 0.2450 0.7978 Bcc 0.0846 11.353 4.051 3.787 0.8323 0.0908 0.5469 Baa -0.0116 -1.555 -0.555 -0.519 0.3516 -0.0895 0.9319 6 C(13) Bbb -0.0069 -0.928 -0.331 -0.310 -0.1851 0.9691 0.1629 Bcc 0.0185 2.483 0.886 0.828 0.9177 0.2298 -0.3242 Baa -0.0111 -5.907 -2.108 -1.970 0.7194 -0.6869 0.1029 7 H(1) Bbb -0.0073 -3.905 -1.394 -1.303 0.2680 0.4112 0.8713 Bcc 0.0184 9.813 3.501 3.273 0.6408 0.5992 -0.4799 Baa -0.0101 -5.373 -1.917 -1.792 0.3055 0.8907 0.3367 8 H(1) Bbb -0.0081 -4.339 -1.548 -1.447 0.4619 -0.4478 0.7656 Bcc 0.0182 9.712 3.466 3.240 0.8327 -0.0784 -0.5482 Baa -0.5446 -73.083 -26.078 -24.378 0.0508 0.9613 -0.2707 9 C(13) Bbb -0.5361 -71.942 -25.671 -23.997 0.9070 -0.1579 -0.3904 Bcc 1.0807 145.024 51.748 48.375 0.4181 0.2257 0.8799 Baa -0.0113 -1.518 -0.542 -0.506 0.0060 -0.5399 0.8417 10 C(13) Bbb -0.0073 -0.980 -0.350 -0.327 0.7438 0.5650 0.3571 Bcc 0.0186 2.498 0.891 0.833 0.6684 -0.6239 -0.4050 Baa -0.0080 -4.285 -1.529 -1.429 0.7990 0.5791 0.1621 11 H(1) Bbb -0.0063 -3.387 -1.209 -1.130 0.2570 -0.5725 0.7786 Bcc 0.0144 7.672 2.738 2.559 -0.5437 0.5804 0.6062 Baa -0.0103 -5.490 -1.959 -1.831 0.6999 0.4012 -0.5909 12 H(1) Bbb -0.0071 -3.800 -1.356 -1.268 0.5300 0.2628 0.8063 Bcc 0.0174 9.290 3.315 3.099 -0.4788 0.8775 0.0288 Baa -0.0097 -5.185 -1.850 -1.730 0.3417 0.7657 0.5449 13 H(1) Bbb -0.0080 -4.264 -1.521 -1.422 -0.0312 -0.5703 0.8209 Bcc 0.0177 9.449 3.372 3.152 0.9393 -0.2975 -0.1710 Baa -0.0054 -0.731 -0.261 -0.244 -0.3670 0.8130 -0.4520 14 C(13) Bbb -0.0027 -0.360 -0.129 -0.120 -0.5319 0.2151 0.8190 Bcc 0.0081 1.091 0.389 0.364 0.7631 0.5410 0.3535 Baa -0.0035 -1.844 -0.658 -0.615 0.1137 -0.3280 0.9378 15 H(1) Bbb -0.0025 -1.345 -0.480 -0.449 0.8349 -0.4801 -0.2691 Bcc 0.0060 3.189 1.138 1.064 0.5385 0.8136 0.2193 Baa -0.0070 -3.728 -1.330 -1.244 -0.1813 0.8107 -0.5566 16 H(1) Bbb -0.0050 -2.667 -0.952 -0.890 0.8601 -0.1438 -0.4895 Bcc 0.0120 6.396 2.282 2.133 0.4769 0.5675 0.6712 Baa -0.0025 -1.323 -0.472 -0.441 -0.1788 0.8367 -0.5177 17 H(1) Bbb -0.0016 -0.835 -0.298 -0.278 0.7091 -0.2551 -0.6573 Bcc 0.0040 2.158 0.770 0.720 0.6820 0.4846 0.5477 Baa -0.0097 0.703 0.251 0.235 -0.2600 -0.4610 0.8485 18 O(17) Bbb -0.0081 0.583 0.208 0.194 0.1904 0.8370 0.5131 Bcc 0.0178 -1.286 -0.459 -0.429 0.9467 -0.2949 0.1299 Baa -0.0082 0.593 0.212 0.198 0.5222 0.7423 -0.4200 19 O(17) Bbb 0.0010 -0.072 -0.026 -0.024 0.8286 -0.3250 0.4558 Bcc 0.0072 -0.522 -0.186 -0.174 -0.2018 0.5860 0.7848 Baa -0.0021 -1.108 -0.395 -0.370 -0.0993 0.2172 0.9711 20 H(1) Bbb -0.0019 -1.028 -0.367 -0.343 0.5517 0.8242 -0.1279 Bcc 0.0040 2.136 0.762 0.712 0.8281 -0.5230 0.2017 Baa -0.3764 27.234 9.718 9.084 0.3648 0.8419 -0.3977 21 O(17) Bbb -0.3298 23.864 8.515 7.960 0.8631 -0.4660 -0.1947 Bcc 0.7062 -51.098 -18.233 -17.044 0.3493 0.2722 0.8966 Baa -0.0226 -12.075 -4.309 -4.028 0.6808 0.7220 -0.1236 22 H(1) Bbb -0.0124 -6.620 -2.362 -2.208 0.0912 0.0838 0.9923 Bcc 0.0350 18.695 6.671 6.236 0.7268 -0.6868 -0.0088 --------------------------------------------------------------------------------- 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 --- -9.1500 -5.3395 0.0003 0.0005 0.0010 4.7000 Low frequencies --- 55.1627 104.3203 130.3196 Diagonal vibrational polarizability: 29.1430174 35.4106579 63.8010294 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 -- 55.1565 104.3160 130.3175 Red. masses -- 3.6812 2.5327 1.4433 Frc consts -- 0.0066 0.0162 0.0144 IR Inten -- 0.7896 0.7648 7.6919 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.15 0.06 0.03 0.09 0.01 -0.02 0.02 -0.05 2 6 0.02 -0.08 -0.02 -0.02 0.04 0.05 -0.02 0.01 -0.03 3 1 0.06 -0.14 -0.10 -0.01 0.08 0.10 -0.04 0.02 -0.02 4 1 0.02 -0.04 -0.03 -0.05 0.02 0.09 0.00 0.01 -0.05 5 6 0.01 0.03 -0.01 -0.05 -0.02 -0.02 0.01 -0.01 0.00 6 6 0.00 0.05 -0.01 0.02 -0.10 -0.07 -0.01 -0.04 0.02 7 1 -0.03 0.07 0.04 0.06 -0.15 -0.17 0.01 -0.06 -0.02 8 1 -0.01 0.08 -0.05 0.05 -0.17 0.02 -0.03 -0.08 0.06 9 6 0.02 -0.02 -0.01 -0.03 -0.02 -0.11 0.00 0.03 0.07 10 6 0.06 -0.07 0.22 0.18 0.11 0.13 -0.02 0.04 -0.02 11 1 0.07 -0.36 0.28 0.45 0.11 0.12 -0.36 -0.32 0.06 12 1 0.12 0.07 0.47 0.18 0.10 0.10 0.30 0.19 0.30 13 1 0.04 0.04 0.10 0.09 0.23 0.35 -0.03 0.25 -0.50 14 6 0.07 0.11 -0.08 -0.15 -0.03 -0.04 -0.01 -0.01 -0.01 15 1 0.17 0.09 -0.14 -0.36 -0.07 -0.06 -0.01 -0.01 -0.01 16 1 0.03 0.22 -0.10 -0.06 -0.16 0.06 -0.01 -0.02 -0.02 17 1 0.05 0.07 -0.06 -0.11 0.14 -0.12 -0.01 -0.01 0.00 18 8 -0.06 0.08 0.05 -0.03 -0.01 0.00 0.04 -0.01 0.01 19 8 -0.08 0.04 0.11 0.09 -0.01 0.02 0.09 -0.01 0.03 20 1 -0.14 0.00 0.19 0.19 0.11 -0.04 0.30 0.17 -0.19 21 8 -0.01 -0.11 -0.25 -0.05 0.02 0.00 -0.09 0.00 -0.03 22 1 0.01 -0.08 -0.25 -0.08 -0.04 -0.06 -0.11 -0.02 0.02 4 5 6 A A A Frequencies -- 150.2578 174.2500 186.4554 Red. masses -- 1.5954 3.8310 1.4355 Frc consts -- 0.0212 0.0685 0.0294 IR Inten -- 17.2842 2.5920 77.4934 Atom AN X Y Z X Y Z X Y Z 1 1 0.11 0.02 0.10 0.09 0.12 0.03 -0.05 0.02 -0.06 2 6 0.02 0.05 0.03 -0.03 0.17 -0.08 -0.02 0.00 -0.04 3 1 -0.02 0.00 -0.04 -0.25 0.06 -0.21 -0.06 0.02 -0.01 4 1 -0.02 0.16 0.05 -0.01 0.44 -0.16 0.00 -0.01 -0.07 5 6 0.00 0.01 -0.02 0.05 0.02 0.03 0.01 -0.01 0.01 6 6 0.03 -0.03 -0.03 0.05 -0.09 0.06 -0.01 -0.02 0.03 7 1 0.02 -0.04 -0.05 0.05 -0.12 0.01 0.01 -0.03 0.00 8 1 0.04 -0.04 -0.01 0.07 -0.12 0.11 -0.03 -0.04 0.04 9 6 0.03 -0.02 -0.01 0.02 -0.04 0.02 -0.02 0.02 0.03 10 6 0.05 0.00 0.01 0.06 0.03 -0.04 -0.03 0.03 -0.01 11 1 -0.14 -0.33 0.08 0.17 0.27 -0.10 -0.02 0.10 -0.02 12 1 0.30 0.14 0.30 0.00 -0.08 -0.25 -0.04 0.00 -0.06 13 1 0.03 0.19 -0.32 0.05 -0.02 0.15 -0.02 0.01 0.02 14 6 -0.07 -0.01 -0.02 0.01 -0.02 0.06 0.02 -0.01 0.01 15 1 0.00 0.00 -0.02 -0.14 -0.03 0.08 -0.13 -0.04 0.00 16 1 -0.13 0.00 -0.11 0.08 -0.13 0.13 0.10 -0.08 0.12 17 1 -0.14 -0.03 0.06 0.05 0.07 -0.01 0.08 0.08 -0.08 18 8 0.01 0.00 -0.02 0.23 0.03 0.02 0.03 0.01 0.01 19 8 -0.10 0.00 -0.06 -0.22 -0.03 0.07 0.12 0.01 -0.02 20 1 -0.44 -0.30 0.28 -0.09 -0.09 -0.24 -0.47 -0.39 0.70 21 8 0.06 0.01 0.09 -0.13 -0.07 -0.09 -0.06 -0.01 -0.06 22 1 0.06 0.01 0.04 -0.14 -0.10 -0.02 -0.04 0.02 -0.02 7 8 9 A A A Frequencies -- 204.3311 241.1090 246.4785 Red. masses -- 1.1027 2.8383 1.1806 Frc consts -- 0.0271 0.0972 0.0423 IR Inten -- 0.6370 1.4240 0.5641 Atom AN X Y Z X Y Z X Y Z 1 1 0.18 -0.18 0.30 0.10 0.09 0.01 -0.21 0.24 -0.35 2 6 -0.01 0.00 0.00 0.11 0.00 0.12 -0.03 0.05 -0.04 3 1 -0.17 -0.24 -0.32 0.27 0.12 0.26 0.05 0.29 0.28 4 1 -0.07 0.40 -0.02 0.05 -0.20 0.24 0.04 -0.32 -0.05 5 6 -0.01 -0.01 0.00 0.03 0.01 0.00 -0.01 0.00 -0.01 6 6 -0.01 0.00 0.00 0.02 -0.09 0.04 -0.01 -0.02 -0.01 7 1 -0.01 0.01 0.01 -0.02 -0.15 -0.06 0.00 -0.02 -0.02 8 1 -0.01 0.01 -0.01 -0.02 -0.18 0.11 0.01 -0.02 0.00 9 6 -0.02 0.01 -0.01 0.06 -0.01 0.19 -0.02 -0.02 -0.05 10 6 0.00 0.02 0.01 0.01 0.01 0.01 0.02 0.01 0.00 11 1 0.07 0.08 0.00 -0.02 0.26 -0.04 0.07 -0.01 0.00 12 1 -0.04 -0.01 -0.04 -0.06 -0.10 -0.19 0.02 0.01 0.00 13 1 -0.01 0.00 0.10 0.04 -0.11 0.11 0.00 0.04 0.04 14 6 -0.01 -0.02 0.01 -0.04 0.09 -0.11 0.02 -0.02 0.02 15 1 0.38 0.06 0.04 0.20 0.06 -0.21 0.42 0.07 0.07 16 1 -0.21 0.17 -0.25 -0.19 0.25 -0.30 -0.18 0.17 -0.22 17 1 -0.16 -0.28 0.24 -0.17 0.03 0.06 -0.12 -0.31 0.24 18 8 0.01 -0.01 0.00 -0.01 0.00 -0.02 0.02 0.02 0.01 19 8 0.06 0.00 -0.01 -0.01 0.07 -0.15 0.00 -0.01 0.05 20 1 0.04 0.00 0.05 -0.06 -0.01 -0.12 -0.04 -0.04 0.11 21 8 -0.02 0.01 -0.01 -0.13 -0.07 -0.01 -0.01 0.00 0.01 22 1 -0.03 0.00 -0.01 -0.13 -0.10 0.09 -0.01 0.00 0.00 10 11 12 A A A Frequencies -- 280.2253 319.1526 341.5772 Red. masses -- 3.9138 4.0059 2.8468 Frc consts -- 0.1811 0.2404 0.1957 IR Inten -- 1.5907 1.8829 2.7340 Atom AN X Y Z X Y Z X Y Z 1 1 0.12 0.10 -0.08 -0.16 0.03 -0.11 0.38 0.27 0.08 2 6 0.07 0.04 -0.02 -0.11 0.03 -0.10 0.08 0.20 0.07 3 1 0.10 0.09 0.05 -0.25 0.01 -0.12 -0.01 0.21 0.10 4 1 0.03 0.00 0.04 -0.03 0.11 -0.22 -0.06 0.38 0.21 5 6 0.04 -0.04 -0.10 -0.05 0.03 -0.02 0.01 0.00 -0.08 6 6 0.00 0.07 -0.06 0.00 0.00 0.00 -0.01 -0.02 -0.07 7 1 0.04 0.11 0.00 -0.10 -0.02 -0.02 -0.05 -0.06 -0.13 8 1 -0.17 0.05 -0.11 0.00 -0.02 0.02 -0.02 -0.07 -0.02 9 6 0.09 0.17 0.18 0.17 -0.02 0.23 -0.02 -0.01 -0.01 10 6 -0.09 0.01 0.08 0.17 0.09 -0.08 -0.04 -0.05 0.02 11 1 -0.17 0.14 0.05 0.00 0.35 -0.13 -0.03 -0.10 0.03 12 1 -0.30 -0.03 -0.03 0.36 -0.04 -0.28 -0.09 -0.02 0.06 13 1 0.01 -0.24 0.11 0.15 0.16 -0.16 -0.02 -0.09 0.01 14 6 -0.19 -0.11 -0.09 0.01 -0.04 0.08 0.18 -0.01 -0.02 15 1 -0.22 -0.10 -0.06 0.02 0.03 0.20 0.15 0.01 0.01 16 1 -0.27 -0.26 -0.26 0.02 -0.08 0.10 0.28 0.05 0.15 17 1 -0.32 -0.05 0.06 0.04 -0.16 0.06 0.32 -0.08 -0.18 18 8 0.05 -0.02 -0.05 -0.24 0.01 -0.02 -0.13 -0.01 -0.08 19 8 -0.01 -0.15 0.15 -0.01 0.00 0.02 0.01 -0.10 0.07 20 1 0.04 -0.07 0.14 0.03 0.13 0.08 0.03 0.02 0.17 21 8 0.08 0.07 -0.09 0.09 -0.11 -0.04 -0.08 0.00 0.04 22 1 0.12 0.13 0.00 0.14 -0.04 0.12 -0.10 -0.04 0.09 13 14 15 A A A Frequencies -- 386.6169 420.4957 458.8941 Red. masses -- 2.7173 1.9210 2.6242 Frc consts -- 0.2393 0.2001 0.3256 IR Inten -- 2.0714 1.9862 3.6254 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 0.18 -0.07 0.09 -0.01 0.06 -0.09 0.05 -0.18 2 6 -0.13 0.08 0.03 0.05 0.00 0.04 0.03 0.02 -0.11 3 1 -0.34 0.12 0.12 0.15 0.01 0.05 -0.15 0.02 -0.08 4 1 -0.07 0.18 -0.05 -0.03 -0.05 0.15 0.17 0.05 -0.29 5 6 -0.03 -0.08 0.11 -0.01 0.00 -0.04 0.10 0.00 0.05 6 6 0.00 0.02 0.08 -0.10 0.13 0.02 0.12 0.10 0.04 7 1 0.07 0.07 0.15 -0.27 0.33 0.40 0.02 0.22 0.27 8 1 -0.01 0.07 0.02 -0.10 0.45 -0.32 0.15 0.30 -0.16 9 6 -0.01 0.02 0.00 -0.05 -0.10 0.01 0.11 -0.02 -0.04 10 6 0.00 0.04 -0.02 0.06 0.05 -0.04 0.07 -0.12 -0.01 11 1 -0.01 0.07 -0.02 0.08 0.13 -0.06 0.08 -0.21 0.01 12 1 0.04 0.03 -0.03 0.26 0.01 -0.10 -0.09 -0.07 0.06 13 1 -0.01 0.08 -0.03 -0.03 0.26 -0.05 0.13 -0.27 0.02 14 6 0.02 0.13 -0.13 -0.02 0.00 -0.04 -0.06 0.02 -0.01 15 1 0.11 -0.04 -0.45 -0.05 -0.01 -0.05 -0.12 -0.03 -0.08 16 1 -0.02 0.43 -0.08 -0.01 -0.02 -0.03 -0.12 -0.06 -0.13 17 1 0.02 0.32 -0.16 -0.02 0.04 -0.04 -0.17 0.17 0.10 18 8 0.00 -0.15 0.06 0.06 0.01 -0.04 -0.09 -0.04 0.02 19 8 0.01 -0.12 -0.03 0.02 -0.04 0.03 0.02 -0.02 -0.01 20 1 0.04 -0.12 -0.08 0.01 -0.04 0.06 -0.01 0.00 0.07 21 8 0.09 0.01 -0.03 -0.03 -0.10 0.03 -0.16 0.06 0.07 22 1 0.11 0.05 -0.12 0.00 -0.05 0.11 -0.32 -0.20 -0.05 16 17 18 A A A Frequencies -- 483.7803 537.0945 570.0466 Red. masses -- 1.0773 3.4262 3.3551 Frc consts -- 0.1486 0.5823 0.6424 IR Inten -- 85.2064 3.0656 11.9956 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 0.01 0.00 -0.26 -0.22 0.18 0.13 0.04 -0.15 2 6 0.01 0.00 0.00 -0.04 -0.04 0.02 0.20 0.04 -0.13 3 1 0.01 0.01 0.01 0.27 -0.12 -0.13 0.11 0.03 -0.14 4 1 -0.01 0.01 0.03 -0.02 -0.23 0.04 0.30 0.08 -0.25 5 6 0.00 -0.01 -0.01 -0.06 0.19 0.00 0.16 0.05 0.03 6 6 -0.02 -0.01 0.00 0.01 0.03 0.00 0.01 -0.01 0.16 7 1 -0.02 -0.01 0.01 -0.04 -0.14 -0.28 0.04 -0.14 -0.06 8 1 -0.02 0.00 -0.02 0.14 -0.15 0.24 0.02 -0.15 0.30 9 6 -0.01 0.00 0.03 0.03 0.00 0.01 -0.17 -0.05 -0.06 10 6 -0.01 0.01 -0.01 0.03 -0.03 -0.01 -0.11 0.10 0.02 11 1 -0.05 0.08 -0.02 0.01 -0.03 -0.01 0.00 0.14 0.00 12 1 0.03 -0.02 -0.05 0.01 -0.03 -0.01 0.07 0.07 -0.01 13 1 -0.01 0.02 -0.04 0.05 -0.06 -0.02 -0.21 0.32 0.06 14 6 0.01 -0.02 -0.01 -0.05 0.21 0.14 -0.04 0.04 0.03 15 1 0.01 -0.01 0.00 -0.03 0.22 0.15 -0.13 0.01 0.01 16 1 0.01 -0.03 0.00 -0.05 0.23 0.14 -0.12 -0.14 -0.16 17 1 0.01 -0.04 -0.01 -0.03 0.19 0.12 -0.21 0.20 0.21 18 8 0.00 0.01 0.00 0.05 -0.01 -0.16 -0.12 -0.03 -0.01 19 8 0.00 0.02 0.01 0.02 -0.22 0.01 0.00 -0.05 -0.01 20 1 -0.01 0.01 0.02 0.04 -0.08 0.13 0.04 0.05 0.01 21 8 0.02 0.00 0.04 -0.02 0.01 0.01 0.07 -0.09 0.00 22 1 -0.21 -0.29 -0.92 -0.11 -0.12 -0.19 0.16 0.08 -0.05 19 20 21 A A A Frequencies -- 751.0993 823.7478 884.6562 Red. masses -- 4.2775 3.7290 2.4281 Frc consts -- 1.4218 1.4908 1.1196 IR Inten -- 6.1501 3.1755 7.9666 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 -0.06 0.14 -0.28 -0.05 0.06 -0.20 -0.05 0.10 2 6 -0.13 -0.01 0.06 -0.11 -0.02 0.09 -0.05 0.03 0.04 3 1 0.04 -0.01 0.05 -0.24 -0.06 0.06 0.00 -0.02 -0.03 4 1 -0.26 -0.07 0.24 0.02 -0.02 -0.08 0.00 -0.03 -0.01 5 6 -0.02 0.00 -0.03 0.05 0.00 0.03 0.03 0.14 -0.01 6 6 0.10 0.04 0.37 0.27 0.04 -0.15 -0.04 0.20 -0.05 7 1 0.18 -0.07 0.17 0.32 0.11 -0.04 0.00 -0.10 -0.58 8 1 0.14 -0.07 0.49 0.37 0.15 -0.21 0.08 -0.19 0.41 9 6 -0.01 0.00 -0.05 0.02 -0.03 -0.02 -0.01 0.00 0.01 10 6 0.04 -0.04 -0.03 -0.19 0.16 0.08 0.01 -0.04 -0.01 11 1 0.11 -0.10 -0.01 -0.22 0.20 0.06 0.07 0.03 -0.02 12 1 0.04 -0.01 0.02 -0.21 0.15 0.06 0.14 -0.07 -0.04 13 1 0.03 -0.03 0.01 -0.19 0.18 0.04 -0.04 0.08 0.01 14 6 0.03 -0.15 -0.13 0.02 -0.03 -0.01 0.06 -0.08 -0.12 15 1 0.02 -0.19 -0.19 0.02 -0.07 -0.09 -0.07 -0.03 0.01 16 1 0.01 -0.17 -0.18 0.01 -0.01 -0.03 0.02 -0.35 -0.27 17 1 0.01 -0.12 -0.12 0.01 0.03 -0.02 -0.05 -0.08 0.01 18 8 -0.03 0.12 -0.20 0.01 0.04 -0.09 0.02 -0.06 0.13 19 8 -0.01 0.01 0.03 -0.01 0.01 0.02 0.01 -0.02 -0.02 20 1 0.02 0.16 0.13 0.00 0.06 0.06 -0.02 -0.12 -0.08 21 8 0.01 0.04 -0.02 -0.02 -0.17 0.06 -0.02 -0.04 0.02 22 1 0.01 0.04 0.02 -0.02 -0.17 0.04 -0.04 -0.07 0.01 22 23 24 A A A Frequencies -- 891.7320 945.1888 972.2787 Red. masses -- 2.1244 1.4933 1.8333 Frc consts -- 0.9953 0.7860 1.0211 IR Inten -- 9.8438 1.4475 1.5767 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 0.06 -0.09 -0.23 -0.13 0.14 0.57 0.15 -0.21 2 6 0.00 -0.05 0.08 0.07 0.09 -0.04 0.01 -0.07 -0.10 3 1 -0.38 -0.04 0.14 0.34 -0.05 -0.27 0.02 0.11 0.14 4 1 0.19 0.11 -0.19 0.19 -0.14 -0.14 -0.30 0.10 0.25 5 6 0.10 -0.08 0.10 -0.08 0.00 0.06 -0.08 -0.09 -0.03 6 6 -0.12 0.05 -0.08 0.00 0.04 -0.01 0.05 0.14 0.01 7 1 -0.08 -0.07 -0.28 0.07 0.01 -0.08 0.33 0.01 -0.27 8 1 -0.13 -0.14 0.11 0.04 -0.02 0.07 0.05 -0.10 0.25 9 6 -0.02 0.01 0.02 0.00 0.01 0.00 0.00 0.02 0.00 10 6 0.04 -0.05 -0.01 0.00 0.00 0.00 0.00 -0.02 0.00 11 1 0.06 0.00 -0.02 -0.01 0.01 0.00 0.02 0.04 -0.01 12 1 0.12 -0.07 -0.04 0.02 -0.02 -0.01 0.09 -0.04 -0.03 13 1 0.01 0.02 0.00 0.00 0.00 -0.01 -0.03 0.06 0.00 14 6 0.05 -0.03 0.07 -0.06 -0.10 0.02 -0.04 0.04 0.06 15 1 -0.01 -0.28 -0.34 0.21 -0.27 -0.34 0.01 0.03 0.01 16 1 -0.11 0.09 -0.12 -0.02 0.43 0.25 -0.03 0.18 0.13 17 1 -0.13 0.42 0.21 0.16 -0.03 -0.27 0.00 0.05 0.01 18 8 0.01 0.05 -0.13 0.00 -0.03 -0.01 0.02 -0.05 -0.02 19 8 -0.01 0.04 0.04 0.00 0.04 0.02 0.00 0.05 0.03 20 1 0.00 0.09 0.07 -0.01 0.00 0.01 -0.03 -0.02 -0.01 21 8 0.00 0.01 0.00 0.00 -0.01 0.01 -0.02 -0.05 0.02 22 1 0.00 0.01 0.02 -0.01 -0.02 0.02 -0.03 -0.08 0.04 25 26 27 A A A Frequencies -- 1006.4926 1011.4676 1017.2508 Red. masses -- 3.8388 1.8206 1.3231 Frc consts -- 2.2912 1.0974 0.8067 IR Inten -- 1.1582 12.7225 1.5213 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 0.08 -0.14 0.14 0.01 -0.01 -0.04 0.02 -0.03 2 6 0.05 -0.05 0.01 0.00 -0.01 -0.04 0.02 -0.01 0.02 3 1 -0.24 -0.01 0.10 0.09 0.03 0.01 -0.11 -0.02 0.02 4 1 0.15 0.11 -0.14 -0.11 0.00 0.10 0.09 0.03 -0.08 5 6 -0.03 -0.07 0.02 -0.02 -0.01 0.02 0.00 -0.01 0.00 6 6 0.04 0.05 -0.01 -0.06 0.02 0.01 0.00 0.00 0.01 7 1 0.25 0.04 -0.07 -0.11 -0.04 -0.07 -0.01 -0.01 -0.01 8 1 0.00 -0.03 0.06 0.01 -0.03 0.10 -0.06 -0.03 0.01 9 6 -0.03 0.00 0.02 0.04 0.02 -0.03 0.04 0.03 0.07 10 6 -0.03 -0.09 0.04 0.05 0.13 -0.05 -0.06 -0.01 -0.12 11 1 0.04 0.20 -0.03 -0.06 -0.29 0.04 0.59 -0.37 -0.05 12 1 0.39 -0.23 -0.15 -0.54 0.32 0.20 -0.05 0.22 0.29 13 1 -0.17 0.27 -0.01 0.26 -0.40 0.00 -0.25 0.23 0.39 14 6 -0.06 -0.03 0.00 0.02 -0.04 0.03 -0.03 0.01 -0.01 15 1 0.12 -0.03 -0.03 0.00 -0.17 -0.18 0.03 0.07 0.07 16 1 0.03 0.18 0.22 -0.05 0.04 -0.06 0.03 0.04 0.08 17 1 0.13 -0.19 -0.20 -0.04 0.16 0.07 0.04 -0.11 -0.07 18 8 -0.01 0.29 0.12 -0.01 0.09 0.06 0.00 -0.01 -0.01 19 8 0.01 -0.21 -0.15 0.00 -0.07 -0.05 0.00 0.00 0.00 20 1 0.10 0.09 0.00 0.03 0.02 -0.01 0.00 0.00 0.00 21 8 -0.01 0.04 -0.01 0.00 -0.09 0.03 0.00 -0.02 0.00 22 1 -0.04 -0.02 0.02 0.03 -0.04 -0.03 -0.01 -0.03 -0.04 28 29 30 A A A Frequencies -- 1032.3754 1134.3884 1203.3814 Red. masses -- 1.4221 1.5787 2.1276 Frc consts -- 0.8930 1.1969 1.8153 IR Inten -- 0.3184 10.8467 83.0935 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 -0.08 0.15 -0.21 -0.12 0.19 0.02 -0.02 0.05 2 6 -0.07 0.04 -0.07 -0.03 0.08 0.01 0.04 0.05 -0.02 3 1 0.38 0.06 -0.11 0.21 -0.03 -0.16 0.21 -0.01 -0.14 4 1 -0.31 -0.14 0.28 0.00 -0.15 0.02 0.13 -0.07 -0.10 5 6 0.01 0.00 0.00 0.05 -0.11 0.01 -0.11 -0.11 0.15 6 6 0.02 -0.04 -0.04 0.00 0.02 -0.02 -0.09 0.01 -0.01 7 1 0.01 0.02 0.07 0.61 0.13 0.03 0.06 0.04 0.02 8 1 0.09 0.06 -0.12 -0.45 -0.11 -0.07 0.13 -0.05 0.15 9 6 0.02 -0.01 0.03 -0.08 0.08 0.01 0.12 -0.04 -0.04 10 6 -0.05 -0.04 -0.01 0.06 -0.03 -0.02 -0.05 0.03 0.02 11 1 0.18 0.02 -0.03 0.06 -0.09 -0.01 -0.04 0.10 0.00 12 1 0.17 -0.04 0.02 0.05 -0.04 -0.03 -0.04 0.04 0.03 13 1 -0.19 0.24 0.13 0.09 -0.12 -0.03 -0.08 0.11 0.01 14 6 0.07 -0.03 0.06 0.01 0.06 -0.01 0.05 0.05 -0.07 15 1 -0.06 -0.22 -0.24 -0.05 0.15 0.17 -0.16 0.17 0.20 16 1 -0.09 -0.03 -0.20 0.04 -0.12 -0.02 0.08 -0.33 -0.14 17 1 -0.13 0.37 0.23 -0.05 -0.03 0.08 -0.10 -0.14 0.15 18 8 -0.02 0.02 0.04 -0.01 0.02 -0.01 0.01 0.02 -0.04 19 8 0.00 -0.02 -0.02 0.00 0.00 -0.01 -0.01 0.00 -0.01 20 1 0.01 0.00 -0.02 0.01 0.03 0.01 0.01 0.16 0.14 21 8 0.00 0.04 -0.01 -0.02 -0.07 0.03 0.03 0.03 -0.02 22 1 -0.02 -0.01 0.00 0.09 0.12 -0.06 -0.26 -0.51 0.25 31 32 33 A A A Frequencies -- 1213.1805 1249.8321 1300.9454 Red. masses -- 1.8085 2.2888 1.8260 Frc consts -- 1.5683 2.1065 1.8208 IR Inten -- 19.7229 22.7236 21.7310 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 -0.08 0.12 0.26 -0.06 0.10 0.15 0.06 -0.12 2 6 -0.06 0.02 0.00 -0.07 -0.01 -0.08 0.00 -0.07 -0.02 3 1 0.01 0.01 -0.01 0.19 0.13 0.09 -0.03 0.08 0.17 4 1 -0.15 -0.09 0.14 -0.30 -0.06 0.23 -0.07 0.20 0.02 5 6 0.17 -0.05 -0.08 0.19 0.01 0.22 0.00 0.21 0.07 6 6 -0.02 0.03 0.05 -0.04 0.00 -0.07 -0.06 -0.07 -0.01 7 1 -0.24 -0.09 -0.10 -0.22 -0.03 -0.06 0.52 0.18 0.25 8 1 -0.55 -0.16 0.02 0.31 0.05 0.02 -0.38 -0.08 -0.12 9 6 0.10 -0.03 -0.08 -0.03 0.00 0.03 0.03 0.07 -0.04 10 6 -0.04 0.02 0.03 0.01 -0.01 -0.01 -0.01 -0.01 0.01 11 1 -0.06 0.12 0.00 0.00 -0.02 0.00 0.04 0.01 0.00 12 1 -0.03 0.02 0.01 0.00 0.00 0.00 0.07 -0.03 -0.03 13 1 -0.07 0.10 -0.02 0.01 -0.02 0.01 0.00 0.01 -0.03 14 6 -0.06 0.01 0.03 -0.09 0.00 -0.07 0.00 -0.05 0.00 15 1 0.13 0.04 0.02 0.18 0.13 0.10 0.08 -0.12 -0.15 16 1 0.01 0.20 0.20 0.13 -0.05 0.23 -0.04 -0.03 -0.07 17 1 0.07 -0.01 -0.12 0.11 -0.33 -0.23 0.08 -0.02 -0.12 18 8 -0.01 0.00 0.02 -0.01 0.01 -0.04 0.01 -0.03 -0.01 19 8 0.00 0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 20 1 -0.01 -0.05 -0.04 0.03 0.19 0.13 0.01 0.17 0.14 21 8 0.03 0.01 -0.01 -0.01 0.00 0.00 0.02 -0.03 0.01 22 1 -0.23 -0.44 0.20 0.12 0.24 -0.09 -0.14 -0.32 0.13 34 35 36 A A A Frequencies -- 1337.1311 1376.9555 1386.5287 Red. masses -- 1.5777 1.6360 1.3774 Frc consts -- 1.6620 1.8275 1.5601 IR Inten -- 39.6182 17.4800 70.4561 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 -0.02 0.03 -0.02 0.00 -0.01 -0.15 -0.06 0.04 2 6 -0.01 0.00 0.02 0.00 0.00 0.00 0.03 0.01 0.00 3 1 -0.06 -0.01 0.01 0.02 0.00 0.00 -0.17 -0.01 0.00 4 1 -0.02 -0.02 0.02 -0.01 0.02 0.00 -0.05 -0.06 0.10 5 6 0.08 0.00 -0.08 -0.01 0.00 -0.01 0.01 -0.02 -0.06 6 6 -0.12 -0.01 -0.02 0.07 0.04 -0.01 -0.04 -0.02 0.01 7 1 0.61 0.18 0.12 0.07 -0.05 -0.17 -0.12 0.00 0.06 8 1 0.54 0.07 0.18 -0.27 0.01 -0.12 0.31 0.05 0.08 9 6 -0.03 -0.10 0.06 -0.07 -0.14 0.07 0.02 0.11 -0.03 10 6 0.01 0.04 -0.01 0.04 0.02 -0.03 -0.04 0.00 0.02 11 1 -0.06 -0.12 0.02 -0.20 -0.12 0.02 0.24 -0.01 0.00 12 1 -0.09 0.04 0.00 -0.17 0.07 0.03 0.22 -0.09 -0.09 13 1 0.03 -0.06 0.07 -0.01 0.01 0.17 0.07 -0.14 -0.17 14 6 -0.03 -0.02 0.00 0.01 -0.01 0.01 0.01 -0.05 -0.03 15 1 0.07 0.06 0.09 -0.03 0.00 0.02 -0.01 0.12 0.24 16 1 0.00 0.14 0.10 -0.03 0.03 -0.03 0.03 0.26 0.12 17 1 0.00 0.10 -0.04 0.01 0.04 -0.01 -0.13 0.25 0.10 18 8 -0.01 0.00 0.01 0.03 -0.04 0.02 0.02 -0.03 0.02 19 8 0.01 0.01 0.01 -0.03 -0.01 -0.04 -0.03 0.00 -0.03 20 1 -0.02 -0.15 -0.11 0.06 0.68 0.48 0.04 0.49 0.34 21 8 0.02 0.06 -0.03 0.02 0.07 -0.03 0.00 -0.05 0.02 22 1 -0.12 -0.19 0.09 -0.05 -0.03 0.02 0.00 -0.03 0.02 37 38 39 A A A Frequencies -- 1408.0683 1413.2639 1424.7567 Red. masses -- 1.3175 1.3262 1.3354 Frc consts -- 1.5390 1.5607 1.5971 IR Inten -- 10.5432 66.7239 2.1654 Atom AN X Y Z X Y Z X Y Z 1 1 0.32 0.25 -0.15 0.15 0.15 -0.10 0.20 0.10 -0.07 2 6 -0.10 -0.01 0.07 -0.05 -0.01 0.05 -0.05 -0.02 0.02 3 1 0.42 -0.12 -0.18 0.22 -0.08 -0.11 0.29 0.01 0.00 4 1 0.23 0.03 -0.34 0.13 0.03 -0.19 0.11 0.13 -0.20 5 6 0.03 -0.02 -0.05 0.02 0.00 -0.04 -0.01 0.03 0.05 6 6 0.00 0.00 0.01 -0.05 -0.01 0.00 0.04 0.01 -0.01 7 1 -0.05 -0.03 -0.04 0.06 0.08 0.14 -0.06 0.00 0.00 8 1 0.12 0.06 0.00 0.09 -0.08 0.13 -0.21 -0.06 -0.04 9 6 -0.02 0.02 0.00 0.07 0.03 -0.04 -0.02 -0.03 0.02 10 6 -0.04 0.04 0.01 0.05 -0.08 -0.01 -0.01 0.02 0.00 11 1 0.20 -0.15 0.03 -0.25 0.35 -0.08 0.03 -0.12 0.03 12 1 0.23 -0.08 -0.13 -0.33 0.12 0.25 0.03 -0.03 -0.09 13 1 0.10 -0.23 -0.09 -0.17 0.40 0.06 0.03 -0.06 0.00 14 6 -0.02 0.04 0.04 -0.01 -0.02 0.00 0.03 -0.10 -0.08 15 1 0.10 -0.08 -0.18 0.04 0.04 0.08 -0.10 0.20 0.44 16 1 -0.03 -0.18 -0.05 -0.02 0.07 0.01 0.06 0.42 0.16 17 1 0.11 -0.10 -0.10 0.00 0.12 -0.02 -0.22 0.32 0.16 18 8 0.00 -0.01 0.01 0.01 -0.01 0.01 -0.01 0.02 -0.01 19 8 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.01 0.00 0.01 20 1 0.01 0.12 0.09 0.02 0.17 0.12 -0.02 -0.20 -0.13 21 8 0.01 0.00 0.00 -0.03 -0.03 0.02 0.01 0.02 -0.01 22 1 -0.04 -0.10 0.05 0.13 0.24 -0.11 -0.02 -0.03 0.01 40 41 42 A A A Frequencies -- 1462.7786 1465.7611 1471.3461 Red. masses -- 1.0787 1.2538 1.5445 Frc consts -- 1.3599 1.5871 1.9700 IR Inten -- 5.9693 16.6004 16.2330 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.01 0.00 0.04 0.07 -0.06 0.08 -0.02 0.06 2 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 3 1 0.00 -0.01 -0.01 -0.09 -0.09 -0.13 0.01 0.03 0.03 4 1 0.00 -0.01 0.00 -0.03 -0.14 0.08 0.05 -0.05 -0.07 5 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 6 6 0.01 -0.01 0.00 0.07 0.01 -0.08 0.01 -0.03 0.04 7 1 -0.03 -0.04 -0.05 -0.31 0.28 0.48 -0.09 -0.21 -0.26 8 1 0.03 0.06 -0.06 0.02 -0.43 0.39 0.21 0.33 -0.25 9 6 -0.04 0.02 0.00 -0.08 0.04 0.02 -0.11 0.14 0.02 10 6 -0.01 -0.03 -0.05 0.04 -0.01 -0.02 0.09 -0.05 -0.02 11 1 -0.19 0.40 -0.11 -0.11 -0.13 0.02 -0.23 -0.13 0.01 12 1 0.40 0.25 0.49 -0.02 -0.04 -0.07 -0.24 -0.08 -0.11 13 1 0.09 -0.39 0.31 -0.02 0.04 0.11 -0.11 0.30 0.14 14 6 -0.01 -0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 15 1 0.09 0.03 0.03 0.14 0.03 0.02 -0.10 -0.01 0.01 16 1 0.02 -0.03 0.03 -0.01 -0.11 -0.04 0.00 0.09 0.02 17 1 -0.02 0.08 0.00 0.04 0.11 -0.07 -0.01 -0.07 0.03 18 8 0.00 0.00 0.00 0.00 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 1 0.00 -0.03 -0.02 -0.01 -0.02 -0.01 -0.01 -0.06 -0.03 21 8 0.01 0.00 0.00 0.02 0.00 -0.01 0.04 -0.03 0.00 22 1 -0.06 -0.13 0.07 -0.10 -0.21 0.08 -0.20 -0.45 0.21 43 44 45 A A A Frequencies -- 1485.3614 1492.4553 1499.0965 Red. masses -- 1.0588 1.0704 1.0578 Frc consts -- 1.3763 1.4047 1.4006 IR Inten -- 3.5671 3.3734 3.4617 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.17 -0.22 -0.35 0.02 -0.17 -0.08 -0.27 0.30 2 6 0.02 0.01 0.02 0.01 -0.04 0.01 -0.01 -0.02 -0.03 3 1 -0.11 -0.20 -0.26 0.28 0.05 0.06 0.18 0.32 0.42 4 1 -0.08 -0.12 0.16 -0.12 0.47 0.04 0.11 0.28 -0.22 5 6 -0.02 0.01 0.02 0.01 -0.01 -0.02 -0.03 -0.03 -0.02 6 6 0.00 -0.01 0.02 0.01 0.00 -0.01 0.01 0.00 0.00 7 1 0.07 -0.10 -0.16 -0.06 0.04 0.07 -0.05 0.00 0.01 8 1 -0.05 0.13 -0.15 0.05 -0.06 0.07 0.03 -0.01 0.03 9 6 0.00 -0.01 0.01 -0.03 0.01 0.01 -0.01 0.01 0.00 10 6 0.00 0.00 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 11 1 0.05 -0.02 0.00 0.09 0.09 -0.03 0.03 -0.01 0.00 12 1 -0.10 -0.02 -0.04 -0.09 0.04 0.08 -0.04 -0.01 -0.02 13 1 -0.01 0.07 -0.09 0.02 0.02 -0.13 0.00 0.03 -0.04 14 6 -0.04 -0.01 -0.02 0.00 0.03 -0.02 -0.02 0.00 0.02 15 1 0.55 0.09 0.01 0.00 -0.11 -0.24 0.37 0.10 0.09 16 1 0.18 -0.36 0.18 0.24 -0.05 0.34 -0.03 -0.26 -0.10 17 1 -0.11 0.36 0.03 -0.24 -0.19 0.32 0.08 0.32 -0.17 18 8 0.00 0.00 0.00 0.00 0.00 0.01 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 1 0.00 -0.04 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.04 -0.08 0.03 -0.01 -0.01 0.01 46 47 48 A A A Frequencies -- 1505.6797 1519.7557 2967.0570 Red. masses -- 1.1209 1.0689 1.0576 Frc consts -- 1.4972 1.4546 5.4858 IR Inten -- 3.1082 10.7482 62.6587 Atom AN X Y Z X Y Z X Y Z 1 1 -0.24 0.06 -0.17 -0.31 0.13 -0.29 0.00 0.00 0.00 2 6 0.02 -0.02 0.01 0.02 -0.02 0.01 0.00 0.00 0.00 3 1 0.15 -0.03 -0.05 0.17 -0.10 -0.15 0.00 0.00 0.00 4 1 -0.10 0.26 0.08 -0.18 0.29 0.18 0.00 0.00 0.00 5 6 0.00 -0.02 0.00 0.01 -0.03 0.03 0.00 0.00 0.00 6 6 -0.03 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.02 -0.02 -0.04 -0.04 -0.06 0.00 -0.02 0.01 8 1 0.03 0.02 0.00 0.04 0.05 -0.04 -0.01 0.03 0.02 9 6 0.06 0.02 -0.04 -0.03 0.00 0.02 0.00 0.00 0.00 10 6 0.00 0.04 -0.01 0.00 -0.01 0.00 0.01 -0.02 -0.06 11 1 -0.44 -0.32 0.09 0.17 0.11 -0.03 0.05 0.19 0.94 12 1 0.28 -0.14 -0.25 -0.09 0.05 0.09 0.01 0.16 -0.11 13 1 -0.11 0.00 0.53 0.04 0.00 -0.19 -0.18 -0.08 -0.06 14 6 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 0.00 0.00 15 1 0.03 0.02 0.02 -0.09 0.10 0.23 0.00 0.00 0.00 16 1 -0.01 -0.03 -0.02 -0.27 0.09 -0.37 0.00 0.00 0.00 17 1 0.02 0.03 -0.03 0.27 0.08 -0.32 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.01 -0.01 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 1 0.00 0.01 0.01 -0.01 -0.04 -0.02 0.00 0.00 0.00 21 8 -0.02 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.07 0.13 -0.06 -0.03 -0.07 0.03 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3026.3394 3049.5114 3053.5248 Red. masses -- 1.0649 1.0778 1.0355 Frc consts -- 5.7462 5.9051 5.6887 IR Inten -- 23.2588 32.0519 17.3210 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.03 -0.02 0.00 -0.02 -0.02 0.09 -0.40 -0.30 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.01 0.02 3 1 0.00 0.03 -0.02 0.00 0.02 -0.02 -0.06 0.46 -0.32 4 1 0.02 0.00 0.02 0.02 0.00 0.02 0.46 0.08 0.39 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.02 -0.02 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.05 -0.34 0.19 0.00 0.00 0.00 0.00 -0.01 0.00 8 1 -0.26 0.64 0.60 0.00 0.01 0.01 0.02 -0.04 -0.04 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.07 -0.01 -0.04 0.00 0.00 0.00 11 1 0.00 -0.01 -0.04 -0.01 0.04 0.22 0.00 0.00 -0.01 12 1 0.00 0.00 0.00 -0.04 -0.29 0.16 0.00 0.02 -0.01 13 1 0.00 0.00 0.00 0.82 0.36 0.16 -0.04 -0.02 -0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 15 1 0.00 0.02 -0.01 0.00 0.00 0.00 0.02 -0.10 0.06 16 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.08 0.02 -0.05 17 1 0.02 0.00 0.01 0.01 0.00 0.00 -0.10 -0.01 -0.08 18 8 0.00 0.00 0.00 0.00 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 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3061.7346 3090.6078 3122.3193 Red. masses -- 1.0358 1.0966 1.0973 Frc consts -- 5.7207 6.1717 6.3025 IR Inten -- 14.6505 13.1634 22.1028 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 -0.08 -0.06 0.01 -0.04 -0.03 0.00 -0.01 -0.01 2 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 1 -0.01 0.09 -0.06 0.00 -0.02 0.02 0.00 -0.02 0.01 4 1 0.09 0.02 0.08 0.03 0.01 0.02 0.01 0.00 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.02 -0.09 0.02 0.00 -0.01 0.00 7 1 0.00 -0.02 0.01 -0.11 0.78 -0.46 -0.01 0.06 -0.04 8 1 0.01 -0.04 -0.04 -0.10 0.25 0.26 -0.01 0.02 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 -0.08 0.04 11 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.04 -0.09 12 1 0.00 0.00 0.00 -0.01 -0.06 0.03 0.07 0.80 -0.46 13 1 -0.01 -0.01 0.00 -0.04 -0.01 -0.01 0.32 0.13 0.08 14 6 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.08 0.50 -0.30 0.00 -0.01 0.01 0.00 -0.02 0.01 16 1 -0.40 -0.10 0.25 -0.02 -0.01 0.02 0.00 0.00 0.00 17 1 0.47 0.06 0.38 0.03 0.01 0.02 0.02 0.00 0.02 18 8 0.00 0.00 0.00 0.00 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 1 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 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 -- 3129.2660 3137.7308 3138.4964 Red. masses -- 1.1026 1.1022 1.1022 Frc consts -- 6.3612 6.3936 6.3964 IR Inten -- 9.2158 30.2610 16.2533 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.01 0.01 0.03 -0.11 -0.08 -0.17 0.65 0.50 2 6 0.04 -0.04 0.07 0.02 0.00 0.03 0.00 -0.08 -0.04 3 1 -0.06 0.57 -0.39 -0.01 0.14 -0.09 -0.04 0.31 -0.23 4 1 -0.49 -0.10 -0.40 -0.21 -0.04 -0.17 0.26 0.03 0.21 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.03 -0.02 -0.01 0.03 -0.02 -0.01 0.04 -0.02 8 1 0.00 0.00 0.01 0.00 0.01 0.01 -0.01 0.02 0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.01 0.00 0.00 0.03 -0.02 0.00 0.01 -0.01 13 1 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.00 14 6 -0.02 0.01 -0.02 0.05 -0.04 0.06 0.01 0.00 0.01 15 1 0.02 -0.19 0.11 -0.07 0.55 -0.32 -0.01 0.09 -0.05 16 1 0.01 0.01 -0.01 -0.04 -0.02 0.05 -0.03 -0.01 0.02 17 1 0.18 0.03 0.14 -0.52 -0.08 -0.42 -0.09 -0.01 -0.07 18 8 0.00 0.00 0.00 0.00 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 1 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 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 -- 3152.0785 3816.5033 3866.7674 Red. masses -- 1.1022 1.0663 1.0683 Frc consts -- 6.4522 9.1508 9.4107 IR Inten -- 13.2849 151.2557 63.9211 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.07 -0.04 0.04 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.06 0.34 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.71 0.16 -0.46 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.22 0.02 0.19 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.03 -0.03 20 1 0.00 0.00 0.00 -0.03 0.01 -0.01 0.80 -0.43 0.41 21 8 0.00 0.00 0.00 0.05 -0.03 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.86 0.51 0.05 -0.03 0.02 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 133.08647 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 823.316171392.265251781.63086 X 0.99975 -0.01626 -0.01561 Y 0.01654 0.99971 0.01768 Z 0.01532 -0.01793 0.99972 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10520 0.06221 0.04861 Rotational constants (GHZ): 2.19204 1.29626 1.01297 Zero-point vibrational energy 493994.6 (Joules/Mol) 118.06754 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 79.36 150.09 187.50 216.19 250.71 (Kelvin) 268.27 293.99 346.90 354.63 403.18 459.19 491.45 556.25 605.00 660.25 696.05 772.76 820.17 1080.66 1185.19 1272.82 1283.00 1359.91 1398.89 1448.12 1455.27 1463.60 1485.36 1632.13 1731.40 1745.49 1798.23 1871.77 1923.83 1981.13 1994.90 2025.89 2033.37 2049.90 2104.61 2108.90 2116.94 2137.10 2147.31 2156.86 2166.33 2186.59 4268.93 4354.22 4387.56 4393.34 4405.15 4446.69 4492.32 4502.31 4514.49 4515.59 4535.13 5491.09 5563.41 Zero-point correction= 0.188153 (Hartree/Particle) Thermal correction to Energy= 0.199949 Thermal correction to Enthalpy= 0.200894 Thermal correction to Gibbs Free Energy= 0.150927 Sum of electronic and zero-point Energies= -461.847204 Sum of electronic and thermal Energies= -461.835407 Sum of electronic and thermal Enthalpies= -461.834463 Sum of electronic and thermal Free Energies= -461.884429 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 125.470 42.501 105.163 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.103 Vibrational 123.693 36.539 34.112 Vibration 1 0.596 1.976 4.623 Vibration 2 0.605 1.946 3.372 Vibration 3 0.612 1.923 2.941 Vibration 4 0.618 1.902 2.669 Vibration 5 0.627 1.874 2.389 Vibration 6 0.632 1.858 2.263 Vibration 7 0.640 1.834 2.094 Vibration 8 0.658 1.777 1.795 Vibration 9 0.661 1.769 1.756 Vibration 10 0.680 1.710 1.532 Vibration 11 0.705 1.637 1.314 Vibration 12 0.721 1.592 1.205 Vibration 13 0.755 1.499 1.013 Vibration 14 0.783 1.426 0.890 Vibration 15 0.817 1.341 0.769 Vibration 16 0.840 1.286 0.700 Vibration 17 0.892 1.168 0.572 Vibration 18 0.926 1.096 0.504 Q Log10(Q) Ln(Q) Total Bot 0.378790D-69 -69.421602 -159.849145 Total V=0 0.132557D+18 17.122404 39.425793 Vib (Bot) 0.613497D-83 -83.212187 -191.603142 Vib (Bot) 1 0.374597D+01 0.573564 1.320680 Vib (Bot) 2 0.196569D+01 0.293515 0.675843 Vib (Bot) 3 0.156425D+01 0.194306 0.447406 Vib (Bot) 4 0.134937D+01 0.130132 0.299640 Vib (Bot) 5 0.115491D+01 0.062549 0.144024 Vib (Bot) 6 0.107477D+01 0.031314 0.072104 Vib (Bot) 7 0.974213D+00 -0.011346 -0.026125 Vib (Bot) 8 0.812834D+00 -0.089998 -0.207228 Vib (Bot) 9 0.793154D+00 -0.100642 -0.231738 Vib (Bot) 10 0.686016D+00 -0.163666 -0.376855 Vib (Bot) 11 0.589303D+00 -0.229661 -0.528815 Vib (Bot) 12 0.543068D+00 -0.265146 -0.610521 Vib (Bot) 13 0.465486D+00 -0.332094 -0.764674 Vib (Bot) 14 0.417419D+00 -0.379428 -0.873665 Vib (Bot) 15 0.370987D+00 -0.430642 -0.991589 Vib (Bot) 16 0.344585D+00 -0.462703 -1.065414 Vib (Bot) 17 0.295795D+00 -0.529009 -1.218088 Vib (Bot) 18 0.269975D+00 -0.568676 -1.309426 Vib (V=0) 0.214693D+04 3.331819 7.671796 Vib (V=0) 1 0.427919D+01 0.631361 1.453763 Vib (V=0) 2 0.252828D+01 0.402826 0.927541 Vib (V=0) 3 0.214222D+01 0.330863 0.761841 Vib (V=0) 4 0.193903D+01 0.287585 0.662188 Vib (V=0) 5 0.175850D+01 0.245142 0.564461 Vib (V=0) 6 0.168538D+01 0.226698 0.521991 Vib (V=0) 7 0.159503D+01 0.202769 0.466893 Vib (V=0) 8 0.145431D+01 0.162656 0.374529 Vib (V=0) 9 0.143760D+01 0.157638 0.362975 Vib (V=0) 10 0.134889D+01 0.129977 0.299284 Vib (V=0) 11 0.127284D+01 0.104773 0.241249 Vib (V=0) 12 0.123819D+01 0.092787 0.213650 Vib (V=0) 13 0.118314D+01 0.073035 0.168170 Vib (V=0) 14 0.115134D+01 0.061202 0.140923 Vib (V=0) 15 0.112260D+01 0.050225 0.115648 Vib (V=0) 16 0.110724D+01 0.044241 0.101869 Vib (V=0) 17 0.108094D+01 0.033803 0.077834 Vib (V=0) 18 0.106823D+01 0.028665 0.066004 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.511564D+06 5.708900 13.145227 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000881 0.000002131 -0.000002070 2 6 0.000003155 0.000000756 0.000002636 3 1 0.000000621 0.000002079 -0.000001291 4 1 0.000000878 0.000001817 0.000000793 5 6 0.000009030 0.000009181 0.000011600 6 6 -0.000012038 0.000001354 -0.000019611 7 1 -0.000001111 0.000000212 0.000006881 8 1 0.000001720 0.000000567 -0.000002002 9 6 0.000013787 -0.000011858 0.000014933 10 6 0.000004671 0.000002323 -0.000008615 11 1 -0.000001270 -0.000001646 0.000001415 12 1 0.000000685 -0.000006021 0.000000517 13 1 -0.000002863 -0.000004333 -0.000001238 14 6 -0.000000711 -0.000001686 -0.000000137 15 1 0.000003124 0.000002039 -0.000000698 16 1 -0.000001713 0.000001023 0.000001141 17 1 0.000000910 0.000003451 0.000000997 18 8 -0.000000589 -0.000003349 -0.000008173 19 8 -0.000006696 -0.000007601 0.000002940 20 1 -0.000000204 0.000004322 -0.000000244 21 8 -0.000011573 -0.000000598 0.000001137 22 1 0.000001069 0.000005837 -0.000000909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019611 RMS 0.000005600 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012079 RMS 0.000003066 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00116 0.00173 0.00264 0.00328 0.00355 Eigenvalues --- 0.00379 0.00605 0.01576 0.02068 0.03968 Eigenvalues --- 0.04263 0.04392 0.04500 0.04523 0.04596 Eigenvalues --- 0.05078 0.05640 0.05687 0.06853 0.07298 Eigenvalues --- 0.08134 0.11367 0.12016 0.12154 0.12527 Eigenvalues --- 0.13001 0.13437 0.14139 0.14238 0.14331 Eigenvalues --- 0.15006 0.17743 0.17971 0.18047 0.18878 Eigenvalues --- 0.19883 0.21239 0.24449 0.26431 0.26730 Eigenvalues --- 0.28955 0.30481 0.31098 0.32539 0.32990 Eigenvalues --- 0.33356 0.33760 0.34043 0.34239 0.34246 Eigenvalues --- 0.34366 0.34475 0.34774 0.34901 0.35082 Eigenvalues --- 0.39832 0.45268 0.45747 0.52553 0.53636 Angle between quadratic step and forces= 73.54 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00060682 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05812 0.00000 0.00000 0.00001 0.00001 2.05813 R2 2.06017 0.00000 0.00000 0.00000 0.00000 2.06017 R3 2.06016 0.00000 0.00000 0.00000 0.00000 2.06016 R4 2.87633 0.00000 0.00000 0.00000 0.00000 2.87633 R5 2.92974 0.00001 0.00000 0.00006 0.00006 2.92980 R6 2.87401 0.00000 0.00000 0.00000 0.00000 2.87401 R7 2.71750 -0.00001 0.00000 -0.00004 -0.00004 2.71746 R8 2.06296 0.00000 0.00000 -0.00001 -0.00001 2.06295 R9 2.06886 0.00000 0.00000 0.00001 0.00001 2.06887 R10 2.80597 0.00000 0.00000 -0.00006 -0.00006 2.80591 R11 2.79991 0.00000 0.00000 -0.00004 -0.00004 2.79987 R12 2.57925 0.00001 0.00000 0.00000 0.00000 2.57925 R13 2.07738 0.00000 0.00000 -0.00001 -0.00001 2.07737 R14 2.05882 0.00000 0.00000 0.00000 0.00000 2.05882 R15 2.06585 0.00000 0.00000 0.00004 0.00004 2.06589 R16 2.05902 0.00000 0.00000 0.00000 0.00000 2.05902 R17 2.05631 0.00000 0.00000 0.00001 0.00001 2.05633 R18 2.05911 0.00000 0.00000 0.00000 0.00000 2.05911 R19 2.70752 -0.00001 0.00000 -0.00003 -0.00003 2.70749 R20 1.81516 0.00000 0.00000 0.00001 0.00001 1.81517 R21 1.81879 0.00001 0.00000 0.00001 0.00001 1.81880 A1 1.88641 0.00000 0.00000 -0.00003 -0.00003 1.88638 A2 1.90113 0.00000 0.00000 0.00002 0.00002 1.90114 A3 1.93331 0.00000 0.00000 -0.00002 -0.00002 1.93329 A4 1.89172 0.00000 0.00000 0.00001 0.00001 1.89173 A5 1.92269 0.00000 0.00000 0.00000 0.00000 1.92268 A6 1.92755 0.00000 0.00000 0.00003 0.00003 1.92757 A7 1.92906 0.00000 0.00000 0.00003 0.00003 1.92910 A8 1.94660 0.00000 0.00000 0.00003 0.00003 1.94663 A9 1.92554 0.00000 0.00000 0.00002 0.00002 1.92556 A10 1.94863 0.00000 0.00000 -0.00010 -0.00010 1.94854 A11 1.92892 0.00000 0.00000 0.00000 0.00000 1.92891 A12 1.78049 0.00000 0.00000 0.00001 0.00001 1.78050 A13 1.86364 0.00000 0.00000 -0.00004 -0.00004 1.86360 A14 1.87286 0.00000 0.00000 0.00005 0.00005 1.87290 A15 2.04471 0.00000 0.00000 -0.00015 -0.00015 2.04455 A16 1.85753 0.00000 0.00000 0.00006 0.00006 1.85759 A17 1.90271 0.00000 0.00000 -0.00002 -0.00002 1.90270 A18 1.91331 0.00000 0.00000 0.00012 0.00012 1.91343 A19 2.18627 -0.00001 0.00000 0.00015 0.00015 2.18642 A20 2.07983 0.00001 0.00000 0.00014 0.00014 2.07996 A21 1.99010 -0.00001 0.00000 0.00005 0.00005 1.99015 A22 1.96408 0.00000 0.00000 -0.00005 -0.00005 1.96403 A23 1.93399 0.00000 0.00000 0.00002 0.00002 1.93401 A24 1.93393 0.00000 0.00000 0.00010 0.00010 1.93403 A25 1.88029 0.00000 0.00000 0.00000 0.00000 1.88029 A26 1.85783 0.00000 0.00000 -0.00004 -0.00004 1.85779 A27 1.89032 0.00000 0.00000 -0.00003 -0.00003 1.89029 A28 1.90985 0.00000 0.00000 -0.00002 -0.00002 1.90983 A29 1.93330 0.00000 0.00000 -0.00001 -0.00001 1.93328 A30 1.93162 0.00000 0.00000 -0.00001 -0.00001 1.93161 A31 1.89681 0.00000 0.00000 0.00002 0.00002 1.89684 A32 1.89345 0.00000 0.00000 0.00000 0.00000 1.89346 A33 1.89803 0.00000 0.00000 0.00001 0.00001 1.89805 A34 1.90032 0.00000 0.00000 0.00000 0.00000 1.90032 A35 1.76083 0.00000 0.00000 0.00003 0.00003 1.76087 A36 1.92007 0.00001 0.00000 -0.00001 -0.00001 1.92007 D1 1.03293 0.00000 0.00000 0.00027 0.00027 1.03320 D2 -3.07148 0.00000 0.00000 0.00019 0.00019 -3.07129 D3 -1.10571 0.00000 0.00000 0.00023 0.00023 -1.10548 D4 -1.05329 0.00000 0.00000 0.00032 0.00032 -1.05297 D5 1.12548 0.00000 0.00000 0.00024 0.00024 1.12572 D6 3.09125 0.00000 0.00000 0.00028 0.00028 3.09153 D7 3.14073 0.00000 0.00000 0.00029 0.00029 3.14103 D8 -0.96368 0.00000 0.00000 0.00022 0.00022 -0.96346 D9 1.00208 0.00000 0.00000 0.00026 0.00026 1.00235 D10 1.12087 0.00000 0.00000 0.00020 0.00020 1.12107 D11 -0.86511 0.00000 0.00000 0.00013 0.00013 -0.86498 D12 -3.02447 0.00000 0.00000 0.00004 0.00004 -3.02442 D13 -1.05674 0.00000 0.00000 0.00020 0.00020 -1.05654 D14 -3.04272 0.00000 0.00000 0.00013 0.00013 -3.04259 D15 1.08111 0.00000 0.00000 0.00004 0.00004 1.08115 D16 -3.02564 0.00000 0.00000 0.00025 0.00025 -3.02539 D17 1.27156 0.00000 0.00000 0.00018 0.00018 1.27174 D18 -0.88779 0.00000 0.00000 0.00009 0.00009 -0.88770 D19 -1.09182 0.00000 0.00000 0.00067 0.00067 -1.09114 D20 3.10048 0.00000 0.00000 0.00067 0.00067 3.10114 D21 0.99387 0.00000 0.00000 0.00066 0.00066 0.99453 D22 1.07598 0.00000 0.00000 0.00067 0.00067 1.07665 D23 -1.01491 0.00000 0.00000 0.00066 0.00066 -1.01425 D24 -3.12151 0.00000 0.00000 0.00066 0.00066 -3.12086 D25 3.13610 0.00000 0.00000 0.00063 0.00063 3.13673 D26 1.04521 0.00000 0.00000 0.00062 0.00062 1.04583 D27 -1.06139 0.00000 0.00000 0.00061 0.00061 -1.06078 D28 1.19423 0.00000 0.00000 0.00015 0.00015 1.19438 D29 -0.94450 0.00000 0.00000 0.00009 0.00009 -0.94441 D30 -3.01866 0.00000 0.00000 0.00020 0.00020 -3.01846 D31 -1.61143 0.00000 0.00000 -0.00097 -0.00097 -1.61240 D32 1.26729 0.00000 0.00000 0.00063 0.00063 1.26791 D33 0.50615 0.00000 0.00000 -0.00115 -0.00115 0.50500 D34 -2.89832 0.00000 0.00000 0.00045 0.00045 -2.89787 D35 2.53309 0.00000 0.00000 -0.00102 -0.00102 2.53207 D36 -0.87138 0.00000 0.00000 0.00058 0.00058 -0.87080 D37 1.69878 0.00000 0.00000 0.00224 0.00224 1.70101 D38 -0.40772 0.00000 0.00000 0.00226 0.00226 -0.40546 D39 -2.50662 0.00000 0.00000 0.00222 0.00222 -2.50440 D40 -1.19175 0.00000 0.00000 0.00070 0.00070 -1.19105 D41 2.98493 0.00000 0.00000 0.00072 0.00072 2.98565 D42 0.88604 0.00000 0.00000 0.00068 0.00068 0.88672 D43 -0.08534 0.00000 0.00000 -0.00092 -0.00092 -0.08626 D44 2.82182 0.00000 0.00000 0.00052 0.00052 2.82234 D45 -2.28860 0.00000 0.00000 0.00019 0.00019 -2.28841 Item Value Threshold Converged? 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DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN Job cpu time: 7 days 15 hours 14 minutes 21.8 seconds. File lengths (MBytes): RWF= 1241 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 9 19:10:37 2018.