Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9496724/Gau-125234.inp" -scrdir="/scratch/9496724/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 125244. 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 3-Apr-2018 ****************************************** %mem=12gb %nprocshared=4 Will use up to 4 processors via shared memory. %chk=25-mhhp-r010-avtz.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; ---- M010 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 2.06348 -2.05875 0.81742 6 2.52942 -1.09646 0.57153 1 2.98382 -0.70349 1.48749 1 3.32262 -1.27625 -0.16038 6 1.49373 -0.1174 -0.00406 6 0.33137 0.04969 1.00398 1 0.76399 0.35267 1.96602 1 -0.11422 -0.93924 1.17666 6 -0.78981 1.04885 0.66397 1 -0.37829 2.05569 0.52059 1 -1.46661 1.11378 1.52376 6 -1.6308 0.72875 -0.56834 1 -2.446 1.44598 -0.69563 1 -1.03056 0.65177 -1.47536 6 2.16104 1.21413 -0.35929 1 2.53023 1.71605 0.54105 1 1.46327 1.88377 -0.86956 1 3.00639 1.03963 -1.03129 8 1.00383 -0.63352 -1.26284 1 0.62421 -1.51127 -1.11501 8 -2.24732 -0.59778 -0.46355 8 -3.24301 -0.61065 0.40982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0971 estimate D2E/DX2 ! ! R2 R(2,3) 1.0954 estimate D2E/DX2 ! ! R3 R(2,4) 1.0942 estimate D2E/DX2 ! ! R4 R(2,5) 1.5371 estimate D2E/DX2 ! ! R5 R(5,6) 1.5476 estimate D2E/DX2 ! ! R6 R(5,15) 1.5312 estimate D2E/DX2 ! ! R7 R(5,19) 1.446 estimate D2E/DX2 ! ! R8 R(6,7) 1.0975 estimate D2E/DX2 ! ! R9 R(6,8) 1.0983 estimate D2E/DX2 ! ! R10 R(6,9) 1.5398 estimate D2E/DX2 ! ! R11 R(9,10) 1.0971 estimate D2E/DX2 ! ! R12 R(9,11) 1.0961 estimate D2E/DX2 ! ! R13 R(9,12) 1.5259 estimate D2E/DX2 ! ! R14 R(12,13) 1.0932 estimate D2E/DX2 ! ! R15 R(12,14) 1.0904 estimate D2E/DX2 ! ! R16 R(12,21) 1.4665 estimate D2E/DX2 ! ! R17 R(15,16) 1.0949 estimate D2E/DX2 ! ! R18 R(15,17) 1.0935 estimate D2E/DX2 ! ! R19 R(15,18) 1.0939 estimate D2E/DX2 ! ! R20 R(19,20) 0.9677 estimate D2E/DX2 ! ! R21 R(21,22) 1.3245 estimate D2E/DX2 ! ! A1 A(1,2,3) 107.6641 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.2818 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.8831 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.5166 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.3548 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.0383 estimate D2E/DX2 ! ! A7 A(2,5,6) 109.3257 estimate D2E/DX2 ! ! A8 A(2,5,15) 110.3122 estimate D2E/DX2 ! ! A9 A(2,5,19) 109.0824 estimate D2E/DX2 ! ! A10 A(6,5,15) 112.6157 estimate D2E/DX2 ! ! A11 A(6,5,19) 110.5545 estimate D2E/DX2 ! ! A12 A(15,5,19) 104.8378 estimate D2E/DX2 ! ! A13 A(5,6,7) 107.7406 estimate D2E/DX2 ! ! A14 A(5,6,8) 108.0529 estimate D2E/DX2 ! ! A15 A(5,6,9) 118.2359 estimate D2E/DX2 ! ! A16 A(7,6,8) 105.7046 estimate D2E/DX2 ! ! A17 A(7,6,9) 107.5446 estimate D2E/DX2 ! ! A18 A(8,6,9) 108.8786 estimate D2E/DX2 ! ! A19 A(6,9,10) 110.5635 estimate D2E/DX2 ! ! A20 A(6,9,11) 108.3494 estimate D2E/DX2 ! ! A21 A(6,9,12) 116.3288 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.2452 estimate D2E/DX2 ! ! A23 A(10,9,12) 107.0802 estimate D2E/DX2 ! ! A24 A(11,9,12) 107.7939 estimate D2E/DX2 ! ! A25 A(9,12,13) 111.5545 estimate D2E/DX2 ! ! A26 A(9,12,14) 112.5328 estimate D2E/DX2 ! ! A27 A(9,12,21) 111.3305 estimate D2E/DX2 ! ! A28 A(13,12,14) 111.0973 estimate D2E/DX2 ! ! A29 A(13,12,21) 106.7537 estimate D2E/DX2 ! ! A30 A(14,12,21) 103.1206 estimate D2E/DX2 ! ! A31 A(5,15,16) 110.7828 estimate D2E/DX2 ! ! A32 A(5,15,17) 111.2669 estimate D2E/DX2 ! ! A33 A(5,15,18) 109.9129 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.5518 estimate D2E/DX2 ! ! A35 A(16,15,18) 108.5232 estimate D2E/DX2 ! ! A36 A(17,15,18) 107.7069 estimate D2E/DX2 ! ! A37 A(5,19,20) 108.8851 estimate D2E/DX2 ! ! A38 A(12,21,22) 111.835 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 56.3739 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -179.2694 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -64.6246 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -63.4862 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 60.8706 estimate D2E/DX2 ! ! D6 D(3,2,5,19) 175.5154 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 176.1448 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -59.4984 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 55.1464 estimate D2E/DX2 ! ! D10 D(2,5,6,7) 54.7391 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -59.0381 estimate D2E/DX2 ! ! D12 D(2,5,6,9) 176.8152 estimate D2E/DX2 ! ! D13 D(15,5,6,7) -68.2583 estimate D2E/DX2 ! ! D14 D(15,5,6,8) 177.9645 estimate D2E/DX2 ! ! D15 D(15,5,6,9) 53.8179 estimate D2E/DX2 ! ! D16 D(19,5,6,7) 174.8387 estimate D2E/DX2 ! ! D17 D(19,5,6,8) 61.0614 estimate D2E/DX2 ! ! D18 D(19,5,6,9) -63.0852 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -65.305 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 173.8386 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 54.6214 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 57.139 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -63.7174 estimate D2E/DX2 ! ! D24 D(6,5,15,18) 177.0654 estimate D2E/DX2 ! ! D25 D(19,5,15,16) 177.3923 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 56.5359 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -62.6813 estimate D2E/DX2 ! ! D28 D(2,5,19,20) 57.8016 estimate D2E/DX2 ! ! D29 D(6,5,19,20) -62.4437 estimate D2E/DX2 ! ! D30 D(15,5,19,20) 175.9421 estimate D2E/DX2 ! ! D31 D(5,6,9,10) -58.2604 estimate D2E/DX2 ! ! D32 D(5,6,9,11) -174.3144 estimate D2E/DX2 ! ! D33 D(5,6,9,12) 64.1276 estimate D2E/DX2 ! ! D34 D(7,6,9,10) 63.915 estimate D2E/DX2 ! ! D35 D(7,6,9,11) -52.139 estimate D2E/DX2 ! ! D36 D(7,6,9,12) -173.697 estimate D2E/DX2 ! ! D37 D(8,6,9,10) 178.0027 estimate D2E/DX2 ! ! D38 D(8,6,9,11) 61.9487 estimate D2E/DX2 ! ! D39 D(8,6,9,12) -59.6093 estimate D2E/DX2 ! ! D40 D(6,9,12,13) 175.8765 estimate D2E/DX2 ! ! D41 D(6,9,12,14) -58.4697 estimate D2E/DX2 ! ! D42 D(6,9,12,21) 56.7346 estimate D2E/DX2 ! ! D43 D(10,9,12,13) -59.9271 estimate D2E/DX2 ! ! D44 D(10,9,12,14) 65.7268 estimate D2E/DX2 ! ! D45 D(10,9,12,21) -179.069 estimate D2E/DX2 ! ! D46 D(11,9,12,13) 54.0251 estimate D2E/DX2 ! ! D47 D(11,9,12,14) 179.679 estimate D2E/DX2 ! ! D48 D(11,9,12,21) -65.1168 estimate D2E/DX2 ! ! D49 D(9,12,21,22) 73.0936 estimate D2E/DX2 ! ! D50 D(13,12,21,22) -48.874 estimate D2E/DX2 ! ! D51 D(14,12,21,22) -166.0132 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 120 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.063476 -2.058754 0.817424 2 6 0 2.529424 -1.096460 0.571533 3 1 0 2.983818 -0.703493 1.487493 4 1 0 3.322622 -1.276251 -0.160377 5 6 0 1.493725 -0.117404 -0.004058 6 6 0 0.331372 0.049688 1.003979 7 1 0 0.763990 0.352672 1.966021 8 1 0 -0.114221 -0.939236 1.176656 9 6 0 -0.789808 1.048848 0.663965 10 1 0 -0.378290 2.055694 0.520585 11 1 0 -1.466611 1.113777 1.523763 12 6 0 -1.630797 0.728749 -0.568337 13 1 0 -2.446001 1.445975 -0.695626 14 1 0 -1.030562 0.651767 -1.475355 15 6 0 2.161037 1.214127 -0.359288 16 1 0 2.530230 1.716046 0.541047 17 1 0 1.463273 1.883765 -0.869556 18 1 0 3.006391 1.039630 -1.031286 19 8 0 1.003827 -0.633524 -1.262842 20 1 0 0.624213 -1.511272 -1.115006 21 8 0 -2.247324 -0.597775 -0.463547 22 8 0 -3.243010 -0.610651 0.409822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.097078 0.000000 3 H 1.769959 1.095390 0.000000 4 H 1.775909 1.094157 1.777165 0.000000 5 C 2.183641 1.537052 2.188287 2.170766 0.000000 6 C 2.735053 2.516366 2.799382 3.472955 1.547618 7 H 2.970339 2.676068 2.504418 3.704262 2.152834 8 H 2.474820 2.716570 3.122505 3.703124 2.157541 9 C 4.221607 3.953251 4.241362 4.795592 2.649702 10 H 4.793643 4.288761 4.455535 5.026163 2.915827 11 H 4.798477 4.664781 4.807297 5.611178 3.551568 12 C 4.830958 4.683816 5.250945 5.359367 3.285882 13 H 5.908285 5.729269 6.234513 6.401095 4.294632 14 H 4.709228 4.463132 5.170149 4.939295 3.021318 15 C 3.479356 2.518124 2.786545 2.755146 1.531166 16 H 3.813576 2.812671 2.637361 3.173913 2.175551 17 H 4.330081 3.477809 3.815972 3.734410 2.180526 18 H 3.729182 2.712823 3.063207 2.494351 2.163812 19 O 2.735259 2.430368 3.389632 2.646760 1.446000 20 H 2.470931 2.578044 3.604614 2.871927 1.983211 21 O 4.728461 4.912983 5.584136 5.619301 3.799649 22 O 5.515608 5.795098 6.320078 6.623872 4.780298 6 7 8 9 10 6 C 0.000000 7 H 1.097489 0.000000 8 H 1.098336 1.750251 0.000000 9 C 1.539797 2.143432 2.161423 0.000000 10 H 2.182052 2.508859 3.077299 1.097107 0.000000 11 H 2.152952 2.398010 2.482802 1.096144 1.754428 12 C 2.604498 3.507051 2.850820 1.525875 2.124925 13 H 3.542891 4.310884 3.825163 2.179260 2.475148 14 H 2.892138 3.892678 3.225544 2.189138 2.525915 15 C 2.561657 2.846209 3.488968 3.127595 2.816131 16 H 2.797505 2.647441 3.801005 3.388645 2.928356 17 H 2.855726 3.297535 3.826853 2.850464 2.313743 18 H 3.504000 3.805801 4.304548 4.157534 3.859631 19 O 2.461189 3.384621 2.700859 3.124114 3.510378 20 H 2.648103 3.603686 2.474717 3.423216 4.050113 21 O 3.036859 3.984239 2.712377 2.471235 3.391563 22 O 3.683107 4.405201 3.238105 2.972663 3.915135 11 12 13 14 15 11 H 0.000000 12 C 2.133562 0.000000 13 H 2.448520 1.093240 0.000000 14 H 3.065665 1.090362 1.800614 0.000000 15 C 4.088494 3.828485 4.625114 3.427559 0.000000 16 H 4.159711 4.418103 5.134703 4.228216 1.094911 17 H 3.860709 3.316333 3.937554 2.846757 1.093464 18 H 5.151846 4.670598 5.477806 4.079782 1.093917 19 O 4.113550 3.046206 4.067845 2.415755 2.359949 20 H 4.269137 3.225153 4.283387 2.747157 3.218810 21 O 2.736480 1.466544 2.066458 2.016338 4.767337 22 O 2.714795 2.313011 2.467174 3.168993 5.755438 16 17 18 19 20 16 H 0.000000 17 H 1.776606 0.000000 18 H 1.776654 1.766333 0.000000 19 O 3.332327 2.588920 2.619795 0.000000 20 H 4.097682 3.505787 3.491258 0.967680 0.000000 21 O 5.402592 4.482345 5.532174 3.348154 3.082953 22 O 6.225836 5.477958 6.622328 4.564422 4.253426 21 22 21 O 0.000000 22 O 1.324511 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 2.063476 -2.058754 0.817424 2 6 0 2.529424 -1.096460 0.571533 3 1 0 2.983818 -0.703493 1.487493 4 1 0 3.322622 -1.276251 -0.160377 5 6 0 1.493725 -0.117404 -0.004058 6 6 0 0.331372 0.049688 1.003979 7 1 0 0.763990 0.352672 1.966021 8 1 0 -0.114221 -0.939236 1.176656 9 6 0 -0.789808 1.048848 0.663965 10 1 0 -0.378290 2.055694 0.520585 11 1 0 -1.466611 1.113777 1.523763 12 6 0 -1.630797 0.728749 -0.568337 13 1 0 -2.446001 1.445975 -0.695626 14 1 0 -1.030562 0.651767 -1.475355 15 6 0 2.161037 1.214127 -0.359288 16 1 0 2.530230 1.716046 0.541047 17 1 0 1.463273 1.883765 -0.869556 18 1 0 3.006391 1.039630 -1.031286 19 8 0 1.003827 -0.633524 -1.262842 20 1 0 0.624213 -1.511272 -1.115006 21 8 0 -2.247324 -0.597775 -0.463547 22 8 0 -3.243010 -0.610651 0.409822 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9670493 0.8535564 0.8250191 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 495.9070228819 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 = 495.8916071749 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.70D-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) = -462.045025893 A.U. after 19 cycles NFock= 19 Conv=0.56D-08 -V/T= 2.0066 = 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 -- -19.36920 -19.32151 -19.25568 -10.35655 -10.34658 Alpha occ. eigenvalues -- -10.30103 -10.29467 -10.28292 -10.28131 -1.28817 Alpha occ. eigenvalues -- -1.12658 -0.98193 -0.90950 -0.86255 -0.79846 Alpha occ. eigenvalues -- -0.78400 -0.70809 -0.66628 -0.61235 -0.59981 Alpha occ. eigenvalues -- -0.58937 -0.57537 -0.55102 -0.54747 -0.52047 Alpha occ. eigenvalues -- -0.50630 -0.48250 -0.47476 -0.46566 -0.45982 Alpha occ. eigenvalues -- -0.45086 -0.43752 -0.43131 -0.40654 -0.36906 Alpha occ. eigenvalues -- -0.36702 -0.35783 Alpha virt. eigenvalues -- 0.02771 0.03340 0.03779 0.04137 0.05175 Alpha virt. eigenvalues -- 0.05441 0.05616 0.05749 0.06246 0.07652 Alpha virt. eigenvalues -- 0.07827 0.08082 0.08512 0.10220 0.10354 Alpha virt. eigenvalues -- 0.11143 0.11445 0.11700 0.11889 0.12509 Alpha virt. eigenvalues -- 0.12892 0.13155 0.13478 0.14127 0.14268 Alpha virt. eigenvalues -- 0.14521 0.14881 0.15329 0.15548 0.16099 Alpha virt. eigenvalues -- 0.17170 0.17291 0.17755 0.18254 0.18717 Alpha virt. eigenvalues -- 0.19465 0.19981 0.20614 0.21363 0.21863 Alpha virt. eigenvalues -- 0.21971 0.22502 0.23119 0.23331 0.23840 Alpha virt. eigenvalues -- 0.24052 0.24370 0.25232 0.25446 0.26340 Alpha virt. eigenvalues -- 0.26579 0.26806 0.26877 0.27595 0.28120 Alpha virt. eigenvalues -- 0.28795 0.28939 0.29573 0.30090 0.30689 Alpha virt. eigenvalues -- 0.31048 0.31752 0.32171 0.32564 0.33478 Alpha virt. eigenvalues -- 0.33548 0.34453 0.35067 0.35261 0.35457 Alpha virt. eigenvalues -- 0.36216 0.36525 0.36812 0.37419 0.37852 Alpha virt. eigenvalues -- 0.38135 0.38655 0.38906 0.39651 0.39825 Alpha virt. eigenvalues -- 0.40212 0.40522 0.40941 0.41180 0.41878 Alpha virt. eigenvalues -- 0.42266 0.42774 0.43210 0.43758 0.43851 Alpha virt. eigenvalues -- 0.44202 0.45153 0.45313 0.45850 0.46148 Alpha virt. eigenvalues -- 0.46332 0.47541 0.47928 0.48781 0.49167 Alpha virt. eigenvalues -- 0.49684 0.49767 0.50312 0.50744 0.51126 Alpha virt. eigenvalues -- 0.52137 0.52500 0.53139 0.53372 0.54314 Alpha virt. eigenvalues -- 0.54403 0.54584 0.54849 0.55902 0.56049 Alpha virt. eigenvalues -- 0.56954 0.57105 0.57433 0.57971 0.58600 Alpha virt. eigenvalues -- 0.59378 0.59683 0.60041 0.60728 0.61334 Alpha virt. eigenvalues -- 0.61988 0.62307 0.62867 0.63870 0.64131 Alpha virt. eigenvalues -- 0.64448 0.65200 0.66306 0.66729 0.67702 Alpha virt. eigenvalues -- 0.68434 0.68898 0.69904 0.70538 0.71280 Alpha virt. eigenvalues -- 0.72305 0.73112 0.73727 0.74092 0.74594 Alpha virt. eigenvalues -- 0.75193 0.75862 0.76512 0.77259 0.77363 Alpha virt. eigenvalues -- 0.78779 0.79038 0.79620 0.80144 0.80853 Alpha virt. eigenvalues -- 0.81528 0.82071 0.82645 0.83548 0.84318 Alpha virt. eigenvalues -- 0.84624 0.84733 0.85402 0.85780 0.85832 Alpha virt. eigenvalues -- 0.86869 0.87207 0.87928 0.88146 0.88974 Alpha virt. eigenvalues -- 0.89574 0.90310 0.90716 0.91183 0.92323 Alpha virt. eigenvalues -- 0.92994 0.93516 0.94191 0.94296 0.94620 Alpha virt. eigenvalues -- 0.95163 0.95991 0.97052 0.97363 0.97640 Alpha virt. eigenvalues -- 0.98271 0.98845 0.99765 1.00117 1.00541 Alpha virt. eigenvalues -- 1.01389 1.01774 1.02545 1.02746 1.03376 Alpha virt. eigenvalues -- 1.04746 1.05798 1.06146 1.06529 1.07514 Alpha virt. eigenvalues -- 1.08106 1.09153 1.09273 1.10079 1.10691 Alpha virt. eigenvalues -- 1.10977 1.12061 1.12410 1.12984 1.14024 Alpha virt. eigenvalues -- 1.14264 1.14625 1.15609 1.16512 1.17213 Alpha virt. eigenvalues -- 1.17408 1.18558 1.18891 1.19866 1.20266 Alpha virt. eigenvalues -- 1.21002 1.21804 1.22363 1.22961 1.24155 Alpha virt. eigenvalues -- 1.24675 1.25248 1.25621 1.27164 1.27492 Alpha virt. eigenvalues -- 1.28541 1.29263 1.30495 1.30756 1.30776 Alpha virt. eigenvalues -- 1.32170 1.32921 1.33899 1.33907 1.34855 Alpha virt. eigenvalues -- 1.35822 1.36417 1.37125 1.38894 1.39321 Alpha virt. eigenvalues -- 1.40375 1.40400 1.40609 1.41504 1.43082 Alpha virt. eigenvalues -- 1.43620 1.44184 1.44660 1.44800 1.45580 Alpha virt. eigenvalues -- 1.46223 1.47515 1.48078 1.48770 1.49395 Alpha virt. eigenvalues -- 1.49845 1.50542 1.51135 1.52148 1.52871 Alpha virt. eigenvalues -- 1.53253 1.54855 1.56267 1.56332 1.57091 Alpha virt. eigenvalues -- 1.57508 1.58363 1.58807 1.59247 1.60475 Alpha virt. eigenvalues -- 1.61129 1.61626 1.61948 1.62858 1.63290 Alpha virt. eigenvalues -- 1.63619 1.64156 1.65420 1.66275 1.66552 Alpha virt. eigenvalues -- 1.67205 1.67711 1.68037 1.69388 1.69856 Alpha virt. eigenvalues -- 1.70963 1.71225 1.72725 1.73385 1.73419 Alpha virt. eigenvalues -- 1.74928 1.75166 1.75527 1.75832 1.76925 Alpha virt. eigenvalues -- 1.77225 1.78384 1.79257 1.80086 1.80422 Alpha virt. eigenvalues -- 1.81291 1.81817 1.82586 1.83793 1.84731 Alpha virt. eigenvalues -- 1.85098 1.86125 1.86436 1.87075 1.87296 Alpha virt. eigenvalues -- 1.89826 1.90514 1.91240 1.92143 1.92729 Alpha virt. eigenvalues -- 1.93666 1.94448 1.95421 1.96300 1.96759 Alpha virt. eigenvalues -- 1.98015 1.99152 2.00118 2.00477 2.01513 Alpha virt. eigenvalues -- 2.02101 2.03079 2.03492 2.04396 2.06221 Alpha virt. eigenvalues -- 2.06804 2.08390 2.09208 2.09530 2.09801 Alpha virt. eigenvalues -- 2.10971 2.11756 2.12873 2.13859 2.14012 Alpha virt. eigenvalues -- 2.15565 2.16885 2.17322 2.18048 2.19238 Alpha virt. eigenvalues -- 2.20206 2.21122 2.21633 2.22764 2.23594 Alpha virt. eigenvalues -- 2.23950 2.25205 2.25428 2.26649 2.28069 Alpha virt. eigenvalues -- 2.29089 2.29437 2.31139 2.32216 2.33285 Alpha virt. eigenvalues -- 2.33625 2.34192 2.36432 2.37957 2.39833 Alpha virt. eigenvalues -- 2.40801 2.42371 2.43250 2.44405 2.46572 Alpha virt. eigenvalues -- 2.46929 2.48570 2.48932 2.50296 2.51040 Alpha virt. eigenvalues -- 2.54738 2.55647 2.57135 2.59198 2.60150 Alpha virt. eigenvalues -- 2.61874 2.63366 2.65101 2.66013 2.67081 Alpha virt. eigenvalues -- 2.71396 2.72182 2.74032 2.75506 2.79790 Alpha virt. eigenvalues -- 2.80654 2.83622 2.84283 2.86215 2.89557 Alpha virt. eigenvalues -- 2.91974 2.94021 2.94812 2.96457 2.97722 Alpha virt. eigenvalues -- 3.00204 3.01372 3.02541 3.05272 3.05524 Alpha virt. eigenvalues -- 3.07742 3.11005 3.12382 3.14656 3.18997 Alpha virt. eigenvalues -- 3.20664 3.23701 3.25014 3.27473 3.29007 Alpha virt. eigenvalues -- 3.30076 3.31689 3.32048 3.32824 3.34642 Alpha virt. eigenvalues -- 3.36480 3.38490 3.39620 3.40967 3.42687 Alpha virt. eigenvalues -- 3.44227 3.45379 3.47078 3.47841 3.49069 Alpha virt. eigenvalues -- 3.50137 3.51852 3.52078 3.52423 3.54098 Alpha virt. eigenvalues -- 3.55471 3.56240 3.57266 3.58887 3.59837 Alpha virt. eigenvalues -- 3.60397 3.60639 3.61147 3.62138 3.64264 Alpha virt. eigenvalues -- 3.65047 3.66257 3.66421 3.67590 3.68989 Alpha virt. eigenvalues -- 3.70375 3.71018 3.72853 3.74296 3.75251 Alpha virt. eigenvalues -- 3.76011 3.77074 3.77768 3.78745 3.79447 Alpha virt. eigenvalues -- 3.80570 3.81856 3.82298 3.83365 3.85106 Alpha virt. eigenvalues -- 3.86353 3.86687 3.87512 3.88421 3.89965 Alpha virt. eigenvalues -- 3.92077 3.93492 3.93870 3.94895 3.95666 Alpha virt. eigenvalues -- 3.97159 3.98332 3.99002 3.99851 4.01275 Alpha virt. eigenvalues -- 4.02690 4.03637 4.04806 4.06012 4.06744 Alpha virt. eigenvalues -- 4.08832 4.09243 4.11417 4.12190 4.13208 Alpha virt. eigenvalues -- 4.14152 4.14571 4.16175 4.18028 4.19120 Alpha virt. eigenvalues -- 4.20526 4.22506 4.23084 4.23438 4.24074 Alpha virt. eigenvalues -- 4.26565 4.29308 4.30500 4.31725 4.31935 Alpha virt. eigenvalues -- 4.33053 4.34216 4.35499 4.38353 4.39778 Alpha virt. eigenvalues -- 4.40731 4.42858 4.44046 4.46062 4.46917 Alpha virt. eigenvalues -- 4.47392 4.48377 4.50270 4.50667 4.52830 Alpha virt. eigenvalues -- 4.53992 4.54456 4.55603 4.59141 4.59540 Alpha virt. eigenvalues -- 4.60168 4.61712 4.64011 4.64961 4.65580 Alpha virt. eigenvalues -- 4.66054 4.67714 4.69267 4.71021 4.71726 Alpha virt. eigenvalues -- 4.74317 4.75539 4.77330 4.79130 4.80172 Alpha virt. eigenvalues -- 4.81520 4.83472 4.83587 4.85443 4.88352 Alpha virt. eigenvalues -- 4.88835 4.90795 4.91339 4.93681 4.94851 Alpha virt. eigenvalues -- 4.96097 4.97081 4.99690 5.00334 5.02194 Alpha virt. eigenvalues -- 5.03665 5.04864 5.07110 5.08468 5.08870 Alpha virt. eigenvalues -- 5.10214 5.11958 5.12085 5.13994 5.15587 Alpha virt. eigenvalues -- 5.16834 5.18162 5.18927 5.20854 5.21206 Alpha virt. eigenvalues -- 5.23164 5.24760 5.26219 5.27818 5.28416 Alpha virt. eigenvalues -- 5.29308 5.32741 5.33173 5.34965 5.35946 Alpha virt. eigenvalues -- 5.37694 5.40584 5.41028 5.42151 5.44221 Alpha virt. eigenvalues -- 5.45358 5.46180 5.50595 5.52106 5.54219 Alpha virt. eigenvalues -- 5.56318 5.57310 5.58770 5.60710 5.63421 Alpha virt. eigenvalues -- 5.63550 5.65179 5.68840 5.70306 5.72660 Alpha virt. eigenvalues -- 5.79705 5.83238 5.84554 5.87245 5.87377 Alpha virt. eigenvalues -- 5.88017 5.91299 5.92728 5.93166 5.97141 Alpha virt. eigenvalues -- 5.98219 6.00816 6.02440 6.05158 6.06680 Alpha virt. eigenvalues -- 6.12138 6.15889 6.17687 6.20753 6.25121 Alpha virt. eigenvalues -- 6.26406 6.32891 6.37595 6.42537 6.48255 Alpha virt. eigenvalues -- 6.50461 6.57195 6.57748 6.58607 6.60787 Alpha virt. eigenvalues -- 6.63165 6.65882 6.68050 6.68201 6.71718 Alpha virt. eigenvalues -- 6.72508 6.74105 6.74857 6.79003 6.80047 Alpha virt. eigenvalues -- 6.86852 6.89563 6.95979 6.98271 7.04961 Alpha virt. eigenvalues -- 7.05775 7.10775 7.13773 7.17665 7.19320 Alpha virt. eigenvalues -- 7.24749 7.27672 7.31288 7.36839 7.41682 Alpha virt. eigenvalues -- 7.54125 7.66171 7.74495 7.88832 7.95515 Alpha virt. eigenvalues -- 8.23871 8.31268 13.02568 14.83268 16.67747 Alpha virt. eigenvalues -- 17.11885 17.30073 17.50120 17.99548 18.32039 Alpha virt. eigenvalues -- 19.21343 Beta occ. eigenvalues -- -19.36044 -19.30457 -19.25566 -10.35655 -10.34691 Beta occ. eigenvalues -- -10.30075 -10.29468 -10.28292 -10.28131 -1.25955 Beta occ. eigenvalues -- -1.12653 -0.95174 -0.90589 -0.85640 -0.79828 Beta occ. eigenvalues -- -0.77896 -0.70296 -0.66494 -0.59785 -0.59291 Beta occ. eigenvalues -- -0.57198 -0.56653 -0.54814 -0.53636 -0.50895 Beta occ. eigenvalues -- -0.48817 -0.47784 -0.47439 -0.46253 -0.45159 Beta occ. eigenvalues -- -0.44580 -0.43483 -0.42384 -0.40489 -0.36045 Beta occ. eigenvalues -- -0.34886 Beta virt. eigenvalues -- -0.03316 0.02788 0.03380 0.03802 0.04168 Beta virt. eigenvalues -- 0.05219 0.05461 0.05641 0.05778 0.06287 Beta virt. eigenvalues -- 0.07710 0.07849 0.08113 0.08543 0.10237 Beta virt. eigenvalues -- 0.10427 0.11198 0.11507 0.11759 0.11911 Beta virt. eigenvalues -- 0.12528 0.12940 0.13292 0.13550 0.14156 Beta virt. eigenvalues -- 0.14302 0.14578 0.14907 0.15411 0.15597 Beta virt. eigenvalues -- 0.16359 0.17281 0.17374 0.17816 0.18327 Beta virt. eigenvalues -- 0.18886 0.19536 0.20030 0.20668 0.21476 Beta virt. eigenvalues -- 0.21974 0.22141 0.22768 0.23207 0.23416 Beta virt. eigenvalues -- 0.23923 0.24318 0.24514 0.25417 0.25467 Beta virt. eigenvalues -- 0.26401 0.26662 0.27033 0.27101 0.27678 Beta virt. eigenvalues -- 0.28247 0.28826 0.28983 0.29610 0.30197 Beta virt. eigenvalues -- 0.30739 0.31092 0.31792 0.32322 0.32565 Beta virt. eigenvalues -- 0.33511 0.33571 0.34555 0.35127 0.35308 Beta virt. eigenvalues -- 0.35498 0.36247 0.36555 0.36846 0.37472 Beta virt. eigenvalues -- 0.37886 0.38142 0.38670 0.38917 0.39686 Beta virt. eigenvalues -- 0.39838 0.40234 0.40574 0.40986 0.41208 Beta virt. eigenvalues -- 0.41898 0.42294 0.42793 0.43221 0.43782 Beta virt. eigenvalues -- 0.43870 0.44249 0.45213 0.45343 0.45878 Beta virt. eigenvalues -- 0.46178 0.46366 0.47563 0.47977 0.48795 Beta virt. eigenvalues -- 0.49199 0.49726 0.49804 0.50350 0.50799 Beta virt. eigenvalues -- 0.51137 0.52161 0.52518 0.53170 0.53398 Beta virt. eigenvalues -- 0.54325 0.54445 0.54616 0.54887 0.55911 Beta virt. eigenvalues -- 0.56065 0.56985 0.57127 0.57519 0.57986 Beta virt. eigenvalues -- 0.58692 0.59410 0.59795 0.60068 0.60790 Beta virt. eigenvalues -- 0.61361 0.62032 0.62346 0.62910 0.63912 Beta virt. eigenvalues -- 0.64156 0.64497 0.65219 0.66358 0.66789 Beta virt. eigenvalues -- 0.67726 0.68494 0.68968 0.69943 0.70703 Beta virt. eigenvalues -- 0.71314 0.72356 0.73190 0.73797 0.74175 Beta virt. eigenvalues -- 0.74605 0.75284 0.76013 0.76541 0.77367 Beta virt. eigenvalues -- 0.77442 0.78859 0.79132 0.79864 0.80245 Beta virt. eigenvalues -- 0.80916 0.81595 0.82155 0.82931 0.83637 Beta virt. eigenvalues -- 0.84396 0.84665 0.84808 0.85495 0.85847 Beta virt. eigenvalues -- 0.85921 0.87009 0.87370 0.87955 0.88196 Beta virt. eigenvalues -- 0.89079 0.89629 0.90377 0.90858 0.91345 Beta virt. eigenvalues -- 0.92395 0.93016 0.93535 0.94305 0.94334 Beta virt. eigenvalues -- 0.94694 0.95171 0.96036 0.97134 0.97421 Beta virt. eigenvalues -- 0.97695 0.98308 0.98869 0.99921 1.00194 Beta virt. eigenvalues -- 1.00570 1.01491 1.01937 1.02573 1.02798 Beta virt. eigenvalues -- 1.03464 1.04793 1.05872 1.06278 1.06711 Beta virt. eigenvalues -- 1.07579 1.08296 1.09265 1.09348 1.10132 Beta virt. eigenvalues -- 1.10739 1.11039 1.12074 1.12466 1.13039 Beta virt. eigenvalues -- 1.14054 1.14312 1.14710 1.15621 1.16545 Beta virt. eigenvalues -- 1.17260 1.17452 1.18590 1.18921 1.19947 Beta virt. eigenvalues -- 1.20294 1.21008 1.21847 1.22373 1.22996 Beta virt. eigenvalues -- 1.24265 1.24763 1.25281 1.25640 1.27200 Beta virt. eigenvalues -- 1.27522 1.28604 1.29292 1.30523 1.30803 Beta virt. eigenvalues -- 1.30833 1.32407 1.32977 1.33936 1.33960 Beta virt. eigenvalues -- 1.34873 1.35862 1.36589 1.37147 1.38984 Beta virt. eigenvalues -- 1.39395 1.40411 1.40428 1.40680 1.41656 Beta virt. eigenvalues -- 1.43172 1.43689 1.44238 1.44684 1.44856 Beta virt. eigenvalues -- 1.45615 1.46303 1.47632 1.48144 1.48805 Beta virt. eigenvalues -- 1.49459 1.49902 1.50597 1.51160 1.52279 Beta virt. eigenvalues -- 1.52935 1.53309 1.54879 1.56357 1.56422 Beta virt. eigenvalues -- 1.57156 1.57552 1.58402 1.58850 1.59334 Beta virt. eigenvalues -- 1.60564 1.61232 1.61684 1.62026 1.62915 Beta virt. eigenvalues -- 1.63336 1.63664 1.64241 1.65461 1.66310 Beta virt. eigenvalues -- 1.66608 1.67315 1.67763 1.68065 1.69455 Beta virt. eigenvalues -- 1.69940 1.71035 1.71261 1.72787 1.73416 Beta virt. eigenvalues -- 1.73469 1.75021 1.75295 1.75588 1.75947 Beta virt. eigenvalues -- 1.76989 1.77266 1.78420 1.79303 1.80131 Beta virt. eigenvalues -- 1.80485 1.81483 1.81855 1.82649 1.83863 Beta virt. eigenvalues -- 1.84787 1.85127 1.86171 1.86549 1.87215 Beta virt. eigenvalues -- 1.87351 1.89858 1.90540 1.91320 1.92353 Beta virt. eigenvalues -- 1.92777 1.93740 1.94494 1.95505 1.96406 Beta virt. eigenvalues -- 1.97024 1.98072 1.99280 2.00173 2.00723 Beta virt. eigenvalues -- 2.01647 2.02257 2.03323 2.03925 2.04556 Beta virt. eigenvalues -- 2.06416 2.07061 2.08485 2.09473 2.09673 Beta virt. eigenvalues -- 2.10144 2.11294 2.12293 2.13115 2.14081 Beta virt. eigenvalues -- 2.14467 2.15935 2.17423 2.17688 2.18514 Beta virt. eigenvalues -- 2.19401 2.20497 2.21600 2.21974 2.22850 Beta virt. eigenvalues -- 2.23841 2.24162 2.25382 2.25601 2.27169 Beta virt. eigenvalues -- 2.28229 2.29460 2.29581 2.31431 2.32540 Beta virt. eigenvalues -- 2.33460 2.34116 2.34455 2.36499 2.38354 Beta virt. eigenvalues -- 2.40014 2.40956 2.42592 2.43723 2.44440 Beta virt. eigenvalues -- 2.46701 2.47273 2.48891 2.49166 2.50555 Beta virt. eigenvalues -- 2.51202 2.54845 2.55985 2.57328 2.59374 Beta virt. eigenvalues -- 2.60444 2.62009 2.63726 2.65337 2.66405 Beta virt. eigenvalues -- 2.67191 2.71648 2.72632 2.74171 2.75866 Beta virt. eigenvalues -- 2.79897 2.80879 2.84101 2.84347 2.86452 Beta virt. eigenvalues -- 2.89590 2.92150 2.94353 2.94884 2.96609 Beta virt. eigenvalues -- 2.98204 3.00347 3.01971 3.02815 3.05368 Beta virt. eigenvalues -- 3.05825 3.07819 3.11133 3.12501 3.14811 Beta virt. eigenvalues -- 3.19176 3.20809 3.23963 3.26067 3.27920 Beta virt. eigenvalues -- 3.29422 3.30151 3.31700 3.32181 3.32886 Beta virt. eigenvalues -- 3.34730 3.36501 3.38597 3.39659 3.41294 Beta virt. eigenvalues -- 3.42799 3.44332 3.45455 3.47172 3.47919 Beta virt. eigenvalues -- 3.49180 3.50183 3.51950 3.52105 3.52492 Beta virt. eigenvalues -- 3.54140 3.55552 3.56268 3.57309 3.58987 Beta virt. eigenvalues -- 3.59873 3.60466 3.60658 3.61166 3.62205 Beta virt. eigenvalues -- 3.64285 3.65073 3.66276 3.66491 3.67661 Beta virt. eigenvalues -- 3.69060 3.70420 3.71040 3.72875 3.74315 Beta virt. eigenvalues -- 3.75271 3.76034 3.77111 3.77830 3.78781 Beta virt. eigenvalues -- 3.79463 3.80604 3.81896 3.82336 3.83420 Beta virt. eigenvalues -- 3.85166 3.86413 3.86725 3.87542 3.88454 Beta virt. eigenvalues -- 3.90003 3.92174 3.93523 3.93897 3.94939 Beta virt. eigenvalues -- 3.95726 3.97196 3.98378 3.99053 3.99948 Beta virt. eigenvalues -- 4.01329 4.02726 4.03674 4.04912 4.06104 Beta virt. eigenvalues -- 4.06785 4.08876 4.09333 4.11490 4.12317 Beta virt. eigenvalues -- 4.13706 4.14222 4.14699 4.16410 4.18185 Beta virt. eigenvalues -- 4.19242 4.20564 4.22592 4.23168 4.23552 Beta virt. eigenvalues -- 4.24206 4.26752 4.29566 4.30572 4.32064 Beta virt. eigenvalues -- 4.32257 4.34012 4.34421 4.35656 4.39149 Beta virt. eigenvalues -- 4.39920 4.40776 4.43069 4.44513 4.46215 Beta virt. eigenvalues -- 4.47256 4.47708 4.48668 4.50512 4.50875 Beta virt. eigenvalues -- 4.53174 4.54065 4.54757 4.55680 4.59183 Beta virt. eigenvalues -- 4.59589 4.60364 4.61974 4.64055 4.65195 Beta virt. eigenvalues -- 4.66014 4.66249 4.67871 4.69466 4.71120 Beta virt. eigenvalues -- 4.71869 4.74471 4.76032 4.77550 4.79351 Beta virt. eigenvalues -- 4.80235 4.81587 4.83550 4.83793 4.85496 Beta virt. eigenvalues -- 4.88522 4.88885 4.90881 4.91526 4.93743 Beta virt. eigenvalues -- 4.94979 4.96174 4.97128 4.99778 5.00388 Beta virt. eigenvalues -- 5.02288 5.03745 5.04884 5.07171 5.08488 Beta virt. eigenvalues -- 5.08908 5.10253 5.11983 5.12116 5.14030 Beta virt. eigenvalues -- 5.15632 5.16898 5.18194 5.19026 5.20920 Beta virt. eigenvalues -- 5.21248 5.23179 5.24800 5.26237 5.27852 Beta virt. eigenvalues -- 5.28456 5.29349 5.32767 5.33211 5.35016 Beta virt. eigenvalues -- 5.35999 5.37716 5.40616 5.41054 5.42166 Beta virt. eigenvalues -- 5.44261 5.45375 5.46226 5.50647 5.52134 Beta virt. eigenvalues -- 5.54273 5.56355 5.57375 5.58938 5.60924 Beta virt. eigenvalues -- 5.63475 5.63753 5.65205 5.69006 5.70481 Beta virt. eigenvalues -- 5.72770 5.79740 5.83623 5.84620 5.87292 Beta virt. eigenvalues -- 5.87411 5.88874 5.91373 5.93005 5.94733 Beta virt. eigenvalues -- 5.97409 5.98453 6.01429 6.02604 6.05678 Beta virt. eigenvalues -- 6.06837 6.12539 6.16128 6.18652 6.23989 Beta virt. eigenvalues -- 6.28346 6.29327 6.33926 6.37762 6.44766 Beta virt. eigenvalues -- 6.49924 6.51844 6.57744 6.57826 6.60306 Beta virt. eigenvalues -- 6.61276 6.63269 6.66924 6.68855 6.69859 Beta virt. eigenvalues -- 6.72553 6.73072 6.74980 6.78802 6.81262 Beta virt. eigenvalues -- 6.83571 6.87340 6.90809 7.00076 7.00680 Beta virt. eigenvalues -- 7.05197 7.06024 7.14501 7.15442 7.17977 Beta virt. eigenvalues -- 7.20282 7.25868 7.29249 7.32791 7.36990 Beta virt. eigenvalues -- 7.44747 7.54182 7.66188 7.75505 7.90118 Beta virt. eigenvalues -- 7.95534 8.24806 8.31333 13.05517 14.84639 Beta virt. eigenvalues -- 16.67759 17.11894 17.30077 17.50117 17.99550 Beta virt. eigenvalues -- 18.32041 19.21347 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.369201 0.475298 0.020265 -0.002832 -0.066556 -0.018582 2 C 0.475298 7.147477 0.477554 0.444309 -0.447704 -0.039008 3 H 0.020265 0.477554 0.359417 0.004889 -0.055482 -0.022202 4 H -0.002832 0.444309 0.004889 0.390530 -0.018889 -0.004669 5 C -0.066556 -0.447704 -0.055482 -0.018889 5.675106 0.076651 6 C -0.018582 -0.039008 -0.022202 -0.004669 0.076651 6.115950 7 H -0.009556 -0.040559 -0.028977 0.000571 -0.097275 0.305908 8 H -0.029297 -0.149138 -0.004042 -0.005617 -0.097045 0.396659 9 C 0.008660 0.029147 0.011400 -0.001114 0.129622 -0.074854 10 H -0.000365 0.000307 -0.000678 0.000044 -0.021943 -0.002611 11 H 0.001639 0.010050 0.002373 0.000155 0.000872 -0.121269 12 C 0.002449 0.003313 0.001495 0.002298 -0.028384 0.076358 13 H -0.000038 -0.000502 -0.000070 0.000010 0.003598 0.006683 14 H -0.000842 -0.002191 0.001016 0.001136 -0.038765 0.012940 15 C -0.006046 -0.216550 -0.021972 -0.046194 -0.663634 -0.045794 16 H -0.003641 -0.043255 -0.000937 -0.002903 -0.046377 -0.020989 17 H 0.000385 0.024444 0.002615 -0.002801 -0.058695 -0.044384 18 H 0.000509 -0.050604 -0.008432 -0.014305 -0.112765 0.008253 19 O 0.009845 0.020959 -0.001368 -0.019787 -0.558456 0.053842 20 H -0.001231 -0.011273 -0.004256 0.008789 0.024378 0.021832 21 O 0.000421 0.010779 0.000057 0.000359 0.020335 -0.033369 22 O 0.000541 -0.000028 -0.000044 -0.000060 -0.002593 0.019824 7 8 9 10 11 12 1 H -0.009556 -0.029297 0.008660 -0.000365 0.001639 0.002449 2 C -0.040559 -0.149138 0.029147 0.000307 0.010050 0.003313 3 H -0.028977 -0.004042 0.011400 -0.000678 0.002373 0.001495 4 H 0.000571 -0.005617 -0.001114 0.000044 0.000155 0.002298 5 C -0.097275 -0.097045 0.129622 -0.021943 0.000872 -0.028384 6 C 0.305908 0.396659 -0.074854 -0.002611 -0.121269 0.076358 7 H 1.009116 -0.159251 -0.238229 0.052793 -0.127376 -0.024392 8 H -0.159251 0.701139 -0.066588 -0.010087 0.002443 0.014166 9 C -0.238229 -0.066588 5.953416 0.406501 0.472419 -0.138376 10 H 0.052793 -0.010087 0.406501 0.588141 -0.106636 -0.081901 11 H -0.127376 0.002443 0.472419 -0.106636 0.718661 -0.039017 12 C -0.024392 0.014166 -0.138376 -0.081901 -0.039017 5.947000 13 H -0.000434 0.007425 -0.040751 -0.014128 -0.028415 0.465591 14 H -0.017985 0.018369 -0.037171 -0.004218 0.034402 0.206569 15 C 0.044640 0.055317 -0.056569 0.012010 -0.004511 -0.017648 16 H -0.013916 0.013732 0.013784 -0.014486 0.001473 0.004933 17 H -0.005669 0.002866 0.001677 -0.013113 0.000430 -0.002122 18 H 0.006692 0.001876 -0.003905 0.005800 -0.000685 -0.000579 19 O 0.020573 0.003667 0.000635 0.005542 -0.002246 -0.058403 20 H 0.006836 0.006586 -0.009432 0.000659 -0.002287 0.012118 21 O 0.032944 -0.062084 0.042509 0.008419 -0.009968 -0.070505 22 O 0.006521 -0.009663 -0.003421 0.019009 -0.049576 -0.050497 13 14 15 16 17 18 1 H -0.000038 -0.000842 -0.006046 -0.003641 0.000385 0.000509 2 C -0.000502 -0.002191 -0.216550 -0.043255 0.024444 -0.050604 3 H -0.000070 0.001016 -0.021972 -0.000937 0.002615 -0.008432 4 H 0.000010 0.001136 -0.046194 -0.002903 -0.002801 -0.014305 5 C 0.003598 -0.038765 -0.663634 -0.046377 -0.058695 -0.112765 6 C 0.006683 0.012940 -0.045794 -0.020989 -0.044384 0.008253 7 H -0.000434 -0.017985 0.044640 -0.013916 -0.005669 0.006692 8 H 0.007425 0.018369 0.055317 0.013732 0.002866 0.001876 9 C -0.040751 -0.037171 -0.056569 0.013784 0.001677 -0.003905 10 H -0.014128 -0.004218 0.012010 -0.014486 -0.013113 0.005800 11 H -0.028415 0.034402 -0.004511 0.001473 0.000430 -0.000685 12 C 0.465591 0.206569 -0.017648 0.004933 -0.002122 -0.000579 13 H 0.508931 -0.106705 0.002755 0.000487 -0.000664 0.000148 14 H -0.106705 0.554567 -0.030603 0.001939 0.005774 -0.006080 15 C 0.002755 -0.030603 6.995189 0.411537 0.359767 0.571316 16 H 0.000487 0.001939 0.411537 0.378744 0.000916 0.001216 17 H -0.000664 0.005774 0.359767 0.000916 0.408221 -0.023521 18 H 0.000148 -0.006080 0.571316 0.001216 -0.023521 0.439023 19 O -0.003051 0.023126 0.061392 -0.000648 0.041662 -0.002351 20 H 0.002758 -0.003579 -0.008814 0.001307 -0.008688 0.002820 21 O -0.120331 0.109198 0.002212 -0.000930 -0.000720 0.000336 22 O 0.023805 -0.010198 0.000088 0.000129 0.000145 -0.000107 19 20 21 22 1 H 0.009845 -0.001231 0.000421 0.000541 2 C 0.020959 -0.011273 0.010779 -0.000028 3 H -0.001368 -0.004256 0.000057 -0.000044 4 H -0.019787 0.008789 0.000359 -0.000060 5 C -0.558456 0.024378 0.020335 -0.002593 6 C 0.053842 0.021832 -0.033369 0.019824 7 H 0.020573 0.006836 0.032944 0.006521 8 H 0.003667 0.006586 -0.062084 -0.009663 9 C 0.000635 -0.009432 0.042509 -0.003421 10 H 0.005542 0.000659 0.008419 0.019009 11 H -0.002246 -0.002287 -0.009968 -0.049576 12 C -0.058403 0.012118 -0.070505 -0.050497 13 H -0.003051 0.002758 -0.120331 0.023805 14 H 0.023126 -0.003579 0.109198 -0.010198 15 C 0.061392 -0.008814 0.002212 0.000088 16 H -0.000648 0.001307 -0.000930 0.000129 17 H 0.041662 -0.008688 -0.000720 0.000145 18 H -0.002351 0.002820 0.000336 -0.000107 19 O 9.186796 0.072933 -0.009837 0.002463 20 H 0.072933 0.769735 0.008291 -0.001746 21 O -0.009837 0.008291 8.491383 -0.224451 22 O 0.002463 -0.001746 -0.224451 8.645818 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.001158 -0.000096 0.000669 -0.001318 0.002241 0.000487 2 C -0.000096 -0.003188 0.001055 -0.001369 0.006182 0.003432 3 H 0.000669 0.001055 0.000581 -0.000388 -0.001761 0.000093 4 H -0.001318 -0.001369 -0.000388 0.002033 -0.000752 -0.000310 5 C 0.002241 0.006182 -0.001761 -0.000752 -0.014325 -0.001782 6 C 0.000487 0.003432 0.000093 -0.000310 -0.001782 -0.002615 7 H -0.001790 -0.006725 -0.000276 -0.000147 0.017463 0.019891 8 H 0.000995 0.004534 -0.000060 0.000294 -0.011496 -0.011119 9 C 0.000088 0.000438 0.000177 0.000252 -0.004874 -0.005268 10 H 0.000380 0.001124 -0.000067 -0.000052 0.007096 -0.017694 11 H -0.000244 -0.000537 0.000039 0.000051 -0.001606 0.010963 12 C 0.000359 0.000617 0.000133 -0.000038 -0.003922 0.001054 13 H -0.000005 0.000076 0.000039 -0.000008 0.001059 0.000865 14 H 0.000296 0.000762 0.000004 -0.000035 -0.003910 -0.004684 15 C -0.001665 -0.003739 -0.000138 0.001235 0.009729 0.002264 16 H -0.000082 0.000078 -0.000239 0.000429 -0.009546 -0.000620 17 H -0.000079 -0.000156 0.000075 0.000084 -0.002303 0.000043 18 H -0.000168 -0.000550 -0.000024 -0.000107 0.007606 0.000949 19 O 0.000009 -0.000659 0.000206 -0.000479 0.005265 0.001076 20 H -0.000714 -0.000014 -0.000075 0.000566 -0.002034 0.000025 21 O -0.000683 -0.001169 0.000028 0.000053 0.000460 0.009091 22 O 0.000131 -0.000110 -0.000045 -0.000008 -0.000131 -0.001699 7 8 9 10 11 12 1 H -0.001790 0.000995 0.000088 0.000380 -0.000244 0.000359 2 C -0.006725 0.004534 0.000438 0.001124 -0.000537 0.000617 3 H -0.000276 -0.000060 0.000177 -0.000067 0.000039 0.000133 4 H -0.000147 0.000294 0.000252 -0.000052 0.000051 -0.000038 5 C 0.017463 -0.011496 -0.004874 0.007096 -0.001606 -0.003922 6 C 0.019891 -0.011119 -0.005268 -0.017694 0.010963 0.001054 7 H -0.028334 0.015234 -0.006219 -0.010869 0.006881 -0.000947 8 H 0.015234 -0.010360 0.002579 0.000167 0.000248 0.002018 9 C -0.006219 0.002579 0.043780 -0.000750 -0.009117 -0.001232 10 H -0.010869 0.000167 -0.000750 0.052389 -0.018482 0.002696 11 H 0.006881 0.000248 -0.009117 -0.018482 0.002195 -0.001594 12 C -0.000947 0.002018 -0.001232 0.002696 -0.001594 -0.031570 13 H 0.000120 -0.000362 -0.000768 -0.006409 0.004501 -0.000892 14 H 0.001362 0.000199 0.006807 0.003499 -0.004293 0.011665 15 C -0.003866 0.003802 0.000181 -0.010332 0.002758 0.000410 16 H 0.002247 -0.000395 0.000830 -0.001853 0.000462 -0.000741 17 H -0.000116 0.000403 0.002021 -0.003057 0.000722 -0.000446 18 H -0.000344 0.000224 -0.000750 0.000067 -0.000062 0.000338 19 O -0.001249 -0.000236 0.000270 0.003151 -0.001101 -0.000894 20 H 0.000059 0.000837 -0.000659 -0.001139 0.000519 0.000197 21 O -0.000537 0.003413 -0.015883 -0.006087 0.006528 0.002893 22 O -0.002079 0.001024 0.006315 0.002540 -0.002204 0.003421 13 14 15 16 17 18 1 H -0.000005 0.000296 -0.001665 -0.000082 -0.000079 -0.000168 2 C 0.000076 0.000762 -0.003739 0.000078 -0.000156 -0.000550 3 H 0.000039 0.000004 -0.000138 -0.000239 0.000075 -0.000024 4 H -0.000008 -0.000035 0.001235 0.000429 0.000084 -0.000107 5 C 0.001059 -0.003910 0.009729 -0.009546 -0.002303 0.007606 6 C 0.000865 -0.004684 0.002264 -0.000620 0.000043 0.000949 7 H 0.000120 0.001362 -0.003866 0.002247 -0.000116 -0.000344 8 H -0.000362 0.000199 0.003802 -0.000395 0.000403 0.000224 9 C -0.000768 0.006807 0.000181 0.000830 0.002021 -0.000750 10 H -0.006409 0.003499 -0.010332 -0.001853 -0.003057 0.000067 11 H 0.004501 -0.004293 0.002758 0.000462 0.000722 -0.000062 12 C -0.000892 0.011665 0.000410 -0.000741 -0.000446 0.000338 13 H 0.017099 -0.004487 0.000246 -0.000006 0.000023 0.000036 14 H -0.004487 -0.012275 0.004001 -0.000235 0.000024 0.000297 15 C 0.000246 0.004001 -0.005646 0.008685 0.002027 -0.005877 16 H -0.000006 -0.000235 0.008685 -0.001302 0.000946 0.001178 17 H 0.000023 0.000024 0.002027 0.000946 0.000621 -0.000388 18 H 0.000036 0.000297 -0.005877 0.001178 -0.000388 -0.001925 19 O -0.000176 0.001214 -0.004473 0.000010 -0.000365 -0.000520 20 H 0.000079 0.000011 0.001401 0.000249 0.000103 -0.000051 21 O -0.009165 0.000102 0.000304 0.000202 0.000142 -0.000037 22 O -0.000993 0.002127 -0.000733 -0.000040 -0.000136 -0.000006 19 20 21 22 1 H 0.000009 -0.000714 -0.000683 0.000131 2 C -0.000659 -0.000014 -0.001169 -0.000110 3 H 0.000206 -0.000075 0.000028 -0.000045 4 H -0.000479 0.000566 0.000053 -0.000008 5 C 0.005265 -0.002034 0.000460 -0.000131 6 C 0.001076 0.000025 0.009091 -0.001699 7 H -0.001249 0.000059 -0.000537 -0.002079 8 H -0.000236 0.000837 0.003413 0.001024 9 C 0.000270 -0.000659 -0.015883 0.006315 10 H 0.003151 -0.001139 -0.006087 0.002540 11 H -0.001101 0.000519 0.006528 -0.002204 12 C -0.000894 0.000197 0.002893 0.003421 13 H -0.000176 0.000079 -0.009165 -0.000993 14 H 0.001214 0.000011 0.000102 0.002127 15 C -0.004473 0.001401 0.000304 -0.000733 16 H 0.000010 0.000249 0.000202 -0.000040 17 H -0.000365 0.000103 0.000142 -0.000136 18 H -0.000520 -0.000051 -0.000037 -0.000006 19 O 0.000827 -0.001161 -0.000813 0.000266 20 H -0.001161 0.001902 0.001058 -0.000416 21 O -0.000813 0.001058 0.446963 -0.152730 22 O 0.000266 -0.000416 -0.152730 0.856786 Mulliken charges and spin densities: 1 2 1 H 0.249772 -0.000033 2 C -1.642823 -0.000013 3 H 0.267377 0.000025 4 H 0.266081 -0.000014 5 C 2.384000 -0.001338 6 C -0.667168 0.004440 7 H 0.277026 -0.000242 8 H 0.368567 0.001945 9 C -0.399359 0.018219 10 H 0.170939 -0.003684 11 H 0.247072 -0.003375 12 C -0.224467 -0.016475 13 H 0.292898 0.000873 14 H 0.289300 0.002452 15 C -1.397889 0.000573 16 H 0.317883 0.000257 17 H 0.311478 0.000185 18 H 0.185345 -0.000114 19 O -0.847288 0.000168 20 H 0.112261 0.000743 21 O -0.195047 0.284131 22 O -0.365959 0.711279 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.859593 -0.000036 5 C 2.384000 -0.001338 6 C -0.021576 0.006143 9 C 0.018652 0.011160 12 C 0.357731 -0.013151 15 C -0.583181 0.000901 19 O -0.735027 0.000911 21 O -0.195047 0.284131 22 O -0.365959 0.711279 Electronic spatial extent (au): = 1526.1033 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2386 Y= 1.2952 Z= 0.8148 Tot= 2.7116 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.7493 YY= -53.1971 ZZ= -57.5663 XY= -4.2576 XZ= 3.8497 YZ= -0.1023 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.5784 YY= 4.9738 ZZ= 0.6046 XY= -4.2576 XZ= 3.8497 YZ= -0.1023 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.8579 YYY= -9.7950 ZZZ= 0.0587 XYY= -3.8098 XXY= 11.4881 XXZ= -5.9522 XZZ= -8.8582 YZZ= -0.3255 YYZ= -4.8831 XYZ= 0.7102 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1430.4818 YYYY= -328.4416 ZZZZ= -269.3355 XXXY= -25.4659 XXXZ= 12.2712 YYYX= 0.2461 YYYZ= 8.2911 ZZZX= 3.8196 ZZZY= 4.6990 XXYY= -289.7942 XXZZ= -266.8798 YYZZ= -98.1365 XXYZ= 0.6770 YYXZ= -0.2141 ZZXY= 5.5646 N-N= 4.958916071749D+02 E-N=-2.071800981262D+03 KE= 4.590199584804D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.00019 0.00007 0.00006 2 C(13) -0.00002 -0.01970 -0.00703 -0.00657 3 H(1) 0.00000 0.01628 0.00581 0.00543 4 H(1) 0.00000 -0.01800 -0.00642 -0.00600 5 C(13) 0.00008 0.08440 0.03012 0.02815 6 C(13) -0.00042 -0.47088 -0.16802 -0.15707 7 H(1) 0.00004 0.19465 0.06946 0.06493 8 H(1) 0.00001 0.04696 0.01676 0.01566 9 C(13) 0.00615 6.91489 2.46740 2.30656 10 H(1) -0.00036 -1.60872 -0.57403 -0.53661 11 H(1) -0.00007 -0.30768 -0.10979 -0.10263 12 C(13) -0.01009 -11.34493 -4.04815 -3.78426 13 H(1) 0.00302 13.51972 4.82417 4.50969 14 H(1) 0.00025 1.13823 0.40615 0.37967 15 C(13) -0.00002 -0.02234 -0.00797 -0.00745 16 H(1) 0.00000 -0.00410 -0.00146 -0.00137 17 H(1) 0.00000 -0.00542 -0.00193 -0.00181 18 H(1) 0.00000 -0.01110 -0.00396 -0.00370 19 O(17) 0.00017 -0.10468 -0.03735 -0.03492 20 H(1) -0.00001 -0.02332 -0.00832 -0.00778 21 O(17) 0.04118 -24.96105 -8.90672 -8.32611 22 O(17) 0.03857 -23.37835 -8.34198 -7.79818 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001744 -0.000787 -0.000957 2 Atom 0.001771 -0.000916 -0.000855 3 Atom 0.001235 -0.000682 -0.000553 4 Atom 0.001207 -0.000598 -0.000610 5 Atom 0.003608 -0.001825 -0.001783 6 Atom 0.005686 -0.003577 -0.002108 7 Atom 0.002373 -0.001625 -0.000748 8 Atom 0.007445 -0.005323 -0.002122 9 Atom -0.005377 -0.006556 0.011933 10 Atom -0.000004 0.002629 -0.002625 11 Atom 0.000350 0.001294 -0.001644 12 Atom -0.002112 0.007928 -0.005816 13 Atom -0.008309 0.014772 -0.006463 14 Atom 0.002239 -0.000390 -0.001849 15 Atom 0.001572 -0.000640 -0.000932 16 Atom 0.001112 -0.000396 -0.000716 17 Atom 0.001289 -0.000290 -0.001000 18 Atom 0.001065 -0.000497 -0.000568 19 Atom 0.006365 -0.003943 -0.002423 20 Atom 0.004282 -0.002128 -0.002154 21 Atom 0.155116 -0.636428 0.481312 22 Atom 0.318677 -1.273676 0.954998 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000875 0.000441 -0.000149 2 Atom -0.000274 0.000292 -0.000041 3 Atom -0.000050 0.000466 -0.000009 4 Atom -0.000219 -0.000058 0.000007 5 Atom 0.000553 -0.000117 0.000043 6 Atom 0.002278 0.002847 0.000650 7 Atom 0.001077 0.002302 0.000562 8 Atom -0.001681 0.005669 -0.000771 9 Atom 0.010993 0.011567 0.012186 10 Atom 0.004803 0.000597 0.000628 11 Atom 0.007833 0.003765 0.006624 12 Atom 0.012871 -0.003664 -0.001955 13 Atom 0.005157 -0.002879 -0.007247 14 Atom 0.008431 -0.007226 -0.007540 15 Atom 0.000940 -0.000228 -0.000059 16 Atom 0.000794 0.000151 0.000076 17 Atom 0.001465 -0.000568 -0.000312 18 Atom 0.000485 -0.000316 -0.000085 19 Atom -0.000167 -0.003479 0.000075 20 Atom -0.002100 -0.002375 0.000663 21 Atom -0.332768 1.149344 -0.430241 22 Atom -0.647300 2.146158 -0.743089 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0011 -0.567 -0.202 -0.189 0.2423 0.9252 0.2920 1 H(1) Bbb -0.0010 -0.547 -0.195 -0.182 -0.2259 -0.2389 0.9444 Bcc 0.0021 1.114 0.398 0.372 0.9435 -0.2948 0.1511 Baa -0.0009 -0.127 -0.045 -0.042 0.0776 0.9779 0.1943 2 C(13) Bbb -0.0009 -0.119 -0.042 -0.040 -0.1263 -0.1837 0.9748 Bcc 0.0018 0.246 0.088 0.082 0.9890 -0.1002 0.1092 Baa -0.0007 -0.365 -0.130 -0.122 0.0659 0.9840 -0.1654 3 H(1) Bbb -0.0007 -0.356 -0.127 -0.119 -0.2299 0.1762 0.9571 Bcc 0.0014 0.720 0.257 0.240 0.9710 -0.0251 0.2378 Baa -0.0006 -0.333 -0.119 -0.111 0.1186 0.9929 -0.0045 4 H(1) Bbb -0.0006 -0.326 -0.116 -0.109 0.0321 0.0007 0.9995 Bcc 0.0012 0.659 0.235 0.220 0.9924 -0.1187 -0.0318 Baa -0.0019 -0.256 -0.091 -0.085 -0.0996 0.9051 -0.4135 5 C(13) Bbb -0.0018 -0.236 -0.084 -0.079 -0.0227 0.4134 0.9103 Bcc 0.0037 0.492 0.176 0.164 0.9948 0.1001 -0.0206 Baa -0.0041 -0.551 -0.197 -0.184 -0.2294 0.9733 0.0104 6 C(13) Bbb -0.0030 -0.407 -0.145 -0.136 -0.2908 -0.0788 0.9535 Bcc 0.0071 0.958 0.342 0.319 0.9289 0.2157 0.3011 Baa -0.0020 -1.051 -0.375 -0.351 -0.4854 0.1012 0.8684 7 H(1) Bbb -0.0019 -1.010 -0.360 -0.337 -0.1414 0.9711 -0.1922 Bcc 0.0039 2.061 0.735 0.687 0.8628 0.2162 0.4571 Baa -0.0055 -2.957 -1.055 -0.986 0.1117 0.9930 0.0387 8 H(1) Bbb -0.0048 -2.538 -0.905 -0.846 -0.4200 0.0119 0.9075 Bcc 0.0103 5.495 1.961 1.833 0.9006 -0.1176 0.4184 Baa -0.0170 -2.284 -0.815 -0.762 -0.6561 0.7527 -0.0547 9 C(13) Bbb -0.0086 -1.154 -0.412 -0.385 -0.6078 -0.4840 0.6295 Bcc 0.0256 3.439 1.227 1.147 0.4474 0.4463 0.7750 Baa -0.0037 -1.962 -0.700 -0.654 0.7964 -0.5972 -0.0954 10 H(1) Bbb -0.0027 -1.440 -0.514 -0.480 0.0185 -0.1336 0.9909 Bcc 0.0064 3.402 1.214 1.135 0.6044 0.7909 0.0953 Baa -0.0081 -4.299 -1.534 -1.434 -0.4693 0.7373 -0.4860 11 H(1) Bbb -0.0045 -2.408 -0.859 -0.803 -0.6704 0.0607 0.7395 Bcc 0.0126 6.707 2.393 2.237 0.5748 0.6728 0.4658 Baa -0.0116 -1.557 -0.556 -0.519 0.8005 -0.4935 0.3401 12 C(13) Bbb -0.0057 -0.766 -0.273 -0.256 -0.1972 0.3190 0.9270 Bcc 0.0173 2.323 0.829 0.775 0.5660 0.8091 -0.1580 Baa -0.0104 -5.555 -1.982 -1.853 0.8003 0.0087 0.5996 13 H(1) Bbb -0.0079 -4.192 -1.496 -1.398 -0.5606 0.3657 0.7429 Bcc 0.0183 9.747 3.478 3.251 0.2128 0.9307 -0.2975 Baa -0.0087 -4.658 -1.662 -1.554 -0.1100 0.7254 0.6795 14 H(1) Bbb -0.0069 -3.691 -1.317 -1.231 0.7623 -0.3771 0.5260 Bcc 0.0156 8.349 2.979 2.785 0.6378 0.5758 -0.5115 Baa -0.0010 -0.134 -0.048 -0.045 -0.3415 0.8248 -0.4506 15 C(13) Bbb -0.0009 -0.126 -0.045 -0.042 -0.0874 0.4495 0.8890 Bcc 0.0019 0.260 0.093 0.087 0.9358 0.3430 -0.0814 Baa -0.0007 -0.397 -0.142 -0.132 -0.2860 0.7757 -0.5626 16 H(1) Bbb -0.0007 -0.385 -0.137 -0.129 -0.2814 0.4932 0.8231 Bcc 0.0015 0.782 0.279 0.261 0.9160 0.3937 0.0772 Baa -0.0012 -0.627 -0.224 -0.209 -0.5331 0.7330 -0.4225 17 H(1) Bbb -0.0011 -0.596 -0.213 -0.199 -0.0705 0.4591 0.8856 Bcc 0.0023 1.223 0.436 0.408 0.8431 0.5018 -0.1931 Baa -0.0006 -0.340 -0.121 -0.113 -0.3193 0.8571 -0.4042 18 H(1) Bbb -0.0006 -0.333 -0.119 -0.111 0.0421 0.4390 0.8975 Bcc 0.0013 0.674 0.240 0.225 0.9467 0.2695 -0.1762 Baa -0.0039 0.286 0.102 0.095 -0.0016 0.9986 -0.0525 19 O(17) Bbb -0.0036 0.263 0.094 0.088 0.3290 0.0501 0.9430 Bcc 0.0076 -0.548 -0.196 -0.183 0.9443 -0.0158 -0.3286 Baa -0.0029 -1.568 -0.560 -0.523 0.3430 0.1268 0.9307 20 H(1) Bbb -0.0027 -1.465 -0.523 -0.489 0.2144 0.9541 -0.2090 Bcc 0.0057 3.033 1.082 1.012 0.9145 -0.2713 -0.3001 Baa -0.8531 61.732 22.027 20.591 -0.6637 0.3217 0.6753 21 O(17) Bbb -0.7572 54.792 19.551 18.277 0.3954 0.9172 -0.0483 Bcc 1.6103 -116.524 -41.579 -38.868 0.6350 -0.2350 0.7359 Baa -1.5334 110.956 39.592 37.011 0.7697 0.1305 -0.6249 22 O(17) Bbb -1.4986 108.438 38.693 36.171 0.0431 0.9660 0.2548 Bcc 3.0320 -219.394 -78.285 -73.182 0.6369 -0.2231 0.7379 --------------------------------------------------------------------------------- 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 0.000752882 0.002973970 -0.000903533 2 6 -0.001145377 0.001036117 -0.000330654 3 1 -0.001655247 -0.000565390 -0.002696715 4 1 -0.002472768 0.000882261 0.001762199 5 6 -0.002091203 -0.001581131 -0.004255126 6 6 -0.000035464 0.000672724 -0.000925748 7 1 -0.001011618 -0.000736183 -0.003029275 8 1 0.001272782 0.002577594 -0.000978606 9 6 0.000672900 -0.000820962 -0.001213882 10 1 -0.000942672 -0.003097809 0.000256823 11 1 0.002045393 -0.000475767 -0.002572396 12 6 -0.002047443 -0.005914070 0.002664348 13 1 0.002641636 -0.001753803 0.000566742 14 1 -0.001183839 0.000600370 0.002570053 15 6 -0.000864028 -0.001568939 0.000780024 16 1 -0.001358427 -0.001769193 -0.002156651 17 1 0.001232766 -0.002150069 0.001428889 18 1 -0.002426259 0.000066638 0.001965247 19 8 -0.000026776 -0.004392211 0.008282771 20 1 0.003294679 0.008101268 -0.000141842 21 8 -0.010939045 0.006395479 0.012194448 22 8 0.016287127 0.001519106 -0.013267118 ------------------------------------------------------------------- Cartesian Forces: Max 0.016287127 RMS 0.004114168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021007183 RMS 0.003168908 Search for a local minimum. Step number 1 out of a maximum of 120 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 0.00240 0.00276 0.00354 0.00424 Eigenvalues --- 0.00812 0.01083 0.02919 0.03175 0.04310 Eigenvalues --- 0.04623 0.04720 0.04989 0.05350 0.05455 Eigenvalues --- 0.05503 0.05558 0.05652 0.05848 0.06538 Eigenvalues --- 0.08937 0.09222 0.11710 0.12627 0.12835 Eigenvalues --- 0.13782 0.15867 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16660 Eigenvalues --- 0.21975 0.21999 0.22109 0.25000 0.27855 Eigenvalues --- 0.28537 0.28782 0.29316 0.29808 0.33867 Eigenvalues --- 0.33961 0.34004 0.34007 0.34112 0.34197 Eigenvalues --- 0.34251 0.34337 0.34364 0.34415 0.34441 Eigenvalues --- 0.34771 0.36157 0.38774 0.53854 0.60821 RFO step: Lambda=-2.94053986D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05270270 RMS(Int)= 0.00043348 Iteration 2 RMS(Cart)= 0.00075742 RMS(Int)= 0.00001019 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00001019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07318 -0.00313 0.00000 -0.00913 -0.00913 2.06405 R2 2.06999 -0.00314 0.00000 -0.00911 -0.00911 2.06088 R3 2.06766 -0.00312 0.00000 -0.00900 -0.00900 2.05865 R4 2.90461 -0.00661 0.00000 -0.02274 -0.02274 2.88186 R5 2.92458 -0.00763 0.00000 -0.02710 -0.02710 2.89748 R6 2.89348 -0.00667 0.00000 -0.02254 -0.02254 2.87095 R7 2.73254 -0.00952 0.00000 -0.02437 -0.02437 2.70818 R8 2.07395 -0.00326 0.00000 -0.00951 -0.00951 2.06445 R9 2.07555 -0.00299 0.00000 -0.00876 -0.00876 2.06680 R10 2.90979 -0.00732 0.00000 -0.02540 -0.02540 2.88440 R11 2.07323 -0.00323 0.00000 -0.00942 -0.00942 2.06382 R12 2.07141 -0.00331 0.00000 -0.00962 -0.00962 2.06179 R13 2.88349 -0.00661 0.00000 -0.02197 -0.02197 2.86152 R14 2.06592 -0.00319 0.00000 -0.00917 -0.00917 2.05675 R15 2.06049 -0.00283 0.00000 -0.00807 -0.00807 2.05241 R16 2.77137 -0.00948 0.00000 -0.02602 -0.02602 2.74535 R17 2.06908 -0.00304 0.00000 -0.00881 -0.00881 2.06027 R18 2.06635 -0.00277 0.00000 -0.00798 -0.00798 2.05836 R19 2.06720 -0.00309 0.00000 -0.00892 -0.00892 2.05828 R20 1.82865 -0.00866 0.00000 -0.01600 -0.01600 1.81265 R21 2.50296 -0.02101 0.00000 -0.03437 -0.03437 2.46859 A1 1.87909 0.00070 0.00000 0.00408 0.00407 1.88316 A2 1.88987 0.00062 0.00000 0.00415 0.00415 1.89402 A3 1.93528 -0.00066 0.00000 -0.00400 -0.00401 1.93127 A4 1.89397 0.00059 0.00000 0.00351 0.00350 1.89747 A5 1.94351 -0.00071 0.00000 -0.00451 -0.00452 1.93899 A6 1.92053 -0.00046 0.00000 -0.00271 -0.00271 1.91782 A7 1.90809 -0.00004 0.00000 -0.00221 -0.00221 1.90589 A8 1.92531 0.00043 0.00000 0.00257 0.00255 1.92786 A9 1.90385 -0.00008 0.00000 0.00232 0.00231 1.90616 A10 1.96551 -0.00069 0.00000 -0.00652 -0.00651 1.95900 A11 1.92954 0.00012 0.00000 0.00032 0.00033 1.92987 A12 1.82977 0.00028 0.00000 0.00401 0.00400 1.83376 A13 1.88043 0.00090 0.00000 0.00389 0.00390 1.88433 A14 1.88588 0.00045 0.00000 -0.00159 -0.00161 1.88427 A15 2.06361 -0.00282 0.00000 -0.01457 -0.01459 2.04901 A16 1.84489 -0.00019 0.00000 0.00627 0.00625 1.85114 A17 1.87701 0.00076 0.00000 0.00366 0.00365 1.88066 A18 1.90029 0.00114 0.00000 0.00459 0.00453 1.90482 A19 1.92970 0.00072 0.00000 0.00201 0.00199 1.93168 A20 1.89105 0.00042 0.00000 0.00097 0.00098 1.89203 A21 2.03032 -0.00232 0.00000 -0.01197 -0.01198 2.01834 A22 1.85433 -0.00017 0.00000 0.00480 0.00478 1.85911 A23 1.86890 0.00059 0.00000 0.00078 0.00076 1.86966 A24 1.88136 0.00093 0.00000 0.00492 0.00491 1.88627 A25 1.94699 -0.00022 0.00000 -0.00260 -0.00259 1.94440 A26 1.96407 -0.00004 0.00000 -0.00198 -0.00198 1.96209 A27 1.94308 -0.00132 0.00000 -0.00575 -0.00575 1.93733 A28 1.93901 0.00008 0.00000 0.00111 0.00109 1.94011 A29 1.86320 0.00094 0.00000 0.00656 0.00655 1.86976 A30 1.79979 0.00065 0.00000 0.00348 0.00347 1.80326 A31 1.93352 -0.00061 0.00000 -0.00405 -0.00406 1.92947 A32 1.94197 -0.00081 0.00000 -0.00535 -0.00536 1.93662 A33 1.91834 -0.00028 0.00000 -0.00109 -0.00109 1.91725 A34 1.89459 0.00062 0.00000 0.00261 0.00259 1.89718 A35 1.89409 0.00054 0.00000 0.00396 0.00396 1.89805 A36 1.87984 0.00063 0.00000 0.00441 0.00441 1.88425 A37 1.90040 -0.00209 0.00000 -0.01284 -0.01284 1.88757 A38 1.95189 -0.00366 0.00000 -0.01446 -0.01446 1.93743 D1 0.98391 0.00020 0.00000 0.00297 0.00297 0.98688 D2 -3.12884 -0.00040 0.00000 -0.00504 -0.00504 -3.13388 D3 -1.12791 0.00013 0.00000 0.00250 0.00250 -1.12541 D4 -1.10804 0.00023 0.00000 0.00350 0.00350 -1.10454 D5 1.06239 -0.00037 0.00000 -0.00451 -0.00451 1.05788 D6 3.06332 0.00016 0.00000 0.00303 0.00303 3.06635 D7 3.07431 0.00025 0.00000 0.00384 0.00384 3.07814 D8 -1.03844 -0.00035 0.00000 -0.00417 -0.00418 -1.04262 D9 0.96249 0.00018 0.00000 0.00336 0.00336 0.96585 D10 0.95538 0.00010 0.00000 -0.02957 -0.02956 0.92582 D11 -1.03041 -0.00035 0.00000 -0.03800 -0.03797 -1.06838 D12 3.08601 -0.00015 0.00000 -0.03182 -0.03183 3.05418 D13 -1.19133 0.00005 0.00000 -0.02678 -0.02678 -1.21812 D14 3.10607 -0.00040 0.00000 -0.03521 -0.03520 3.07087 D15 0.93930 -0.00020 0.00000 -0.02904 -0.02906 0.91024 D16 3.05151 0.00005 0.00000 -0.02790 -0.02790 3.02361 D17 1.06572 -0.00040 0.00000 -0.03633 -0.03631 1.02941 D18 -1.10104 -0.00020 0.00000 -0.03015 -0.03017 -1.13121 D19 -1.13979 0.00005 0.00000 -0.00178 -0.00177 -1.14156 D20 3.03406 0.00023 0.00000 0.00127 0.00127 3.03532 D21 0.95332 0.00014 0.00000 -0.00013 -0.00013 0.95319 D22 0.99726 -0.00018 0.00000 -0.00734 -0.00734 0.98993 D23 -1.11208 0.00000 0.00000 -0.00429 -0.00429 -1.11637 D24 3.09037 -0.00008 0.00000 -0.00569 -0.00569 3.08468 D25 3.09608 -0.00023 0.00000 -0.00798 -0.00799 3.08809 D26 0.98674 -0.00005 0.00000 -0.00493 -0.00494 0.98180 D27 -1.09399 -0.00013 0.00000 -0.00633 -0.00634 -1.10033 D28 1.00883 0.00002 0.00000 0.01439 0.01439 1.02322 D29 -1.08985 0.00005 0.00000 0.01544 0.01544 -1.07441 D30 3.07077 0.00063 0.00000 0.02065 0.02065 3.09142 D31 -1.01684 -0.00003 0.00000 -0.02971 -0.02972 -1.04655 D32 -3.04236 -0.00046 0.00000 -0.03716 -0.03716 -3.07952 D33 1.11924 -0.00041 0.00000 -0.03608 -0.03609 1.08315 D34 1.11553 -0.00020 0.00000 -0.03182 -0.03183 1.08370 D35 -0.91000 -0.00063 0.00000 -0.03926 -0.03927 -0.94926 D36 -3.03158 -0.00058 0.00000 -0.03819 -0.03820 -3.06978 D37 3.10673 0.00053 0.00000 -0.02032 -0.02031 3.08642 D38 1.08121 0.00010 0.00000 -0.02776 -0.02775 1.05346 D39 -1.04038 0.00015 0.00000 -0.02669 -0.02668 -1.06706 D40 3.06962 -0.00009 0.00000 -0.01749 -0.01750 3.05212 D41 -1.02049 -0.00018 0.00000 -0.01962 -0.01964 -1.04012 D42 0.99020 -0.00025 0.00000 -0.02021 -0.02022 0.96999 D43 -1.04593 -0.00031 0.00000 -0.02268 -0.02268 -1.06861 D44 1.14715 -0.00041 0.00000 -0.02481 -0.02482 1.12233 D45 -3.12534 -0.00047 0.00000 -0.02540 -0.02540 3.13244 D46 0.94292 0.00022 0.00000 -0.01441 -0.01441 0.92851 D47 3.13599 0.00013 0.00000 -0.01654 -0.01654 3.11945 D48 -1.13650 0.00006 0.00000 -0.01713 -0.01712 -1.15362 D49 1.27572 -0.00037 0.00000 -0.02958 -0.02958 1.24614 D50 -0.85301 0.00008 0.00000 -0.02719 -0.02717 -0.88019 D51 -2.89748 -0.00070 0.00000 -0.03276 -0.03278 -2.93025 Item Value Threshold Converged? Maximum Force 0.021007 0.000450 NO RMS Force 0.003169 0.000300 NO Maximum Displacement 0.209135 0.001800 NO RMS Displacement 0.052698 0.001200 NO Predicted change in Energy=-1.520246D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.059065 -2.038627 0.832724 2 6 0 2.511538 -1.080095 0.569116 3 1 0 2.968240 -0.666342 1.468879 4 1 0 3.292490 -1.257549 -0.169396 5 6 0 1.464258 -0.129757 -0.001619 6 6 0 0.328096 0.037446 1.014315 7 1 0 0.770494 0.329644 1.969494 8 1 0 -0.124851 -0.944444 1.178369 9 6 0 -0.768889 1.045314 0.681758 10 1 0 -0.350118 2.047488 0.567677 11 1 0 -1.460569 1.092173 1.524241 12 6 0 -1.570859 0.752206 -0.568795 13 1 0 -2.388244 1.460296 -0.691566 14 1 0 -0.950030 0.711897 -1.459042 15 6 0 2.100275 1.197961 -0.376769 16 1 0 2.466667 1.711595 0.512377 17 1 0 1.384036 1.843876 -0.882968 18 1 0 2.936990 1.029184 -1.053355 19 8 0 0.963705 -0.664311 -1.233483 20 1 0 0.590182 -1.529374 -1.053928 21 8 0 -2.159362 -0.574767 -0.510806 22 8 0 -3.132340 -0.617895 0.359786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092248 0.000000 3 H 1.764783 1.090569 0.000000 4 H 1.770781 1.089392 1.771612 0.000000 5 C 2.166497 1.525017 2.170772 2.154645 0.000000 6 C 2.709116 2.492894 2.769893 3.444679 1.533278 7 H 2.925982 2.641903 2.464282 3.668036 2.139542 8 H 2.467021 2.709269 3.119126 3.686831 2.140409 9 C 4.186981 3.910403 4.185147 4.745781 2.614333 10 H 4.750869 4.239205 4.380472 4.973443 2.890753 11 H 4.761085 4.626948 4.765479 5.566073 3.517950 12 C 4.788461 4.617157 5.173762 5.277386 3.211150 13 H 5.860416 5.661340 6.154838 6.319025 4.224460 14 H 4.676775 4.393986 5.081840 4.851894 2.942999 15 C 3.455441 2.500675 2.763223 2.737500 1.519240 16 H 3.785885 2.792626 2.611714 3.156360 2.158609 17 H 4.298034 3.453899 3.787094 3.710824 2.162970 18 H 3.706685 2.694899 3.039317 2.477278 2.149008 19 O 2.712521 2.412059 3.364659 2.628203 1.433105 20 H 2.444669 2.554943 3.572749 2.856353 1.957113 21 O 4.662948 4.820674 5.497257 5.505038 3.686180 22 O 5.403040 5.666640 6.200767 6.478243 4.636551 6 7 8 9 10 6 C 0.000000 7 H 1.092457 0.000000 8 H 1.093701 1.746660 0.000000 9 C 1.526358 2.130762 2.149546 0.000000 10 H 2.167886 2.484321 3.061919 1.092125 0.000000 11 H 2.138176 2.399447 2.459996 1.091053 1.749498 12 C 2.573548 3.478995 2.832339 1.514249 2.111761 13 H 3.508993 4.282201 3.795047 2.163456 2.466667 14 H 2.864608 3.855019 3.221851 2.174167 2.500257 15 C 2.534271 2.833238 3.458257 3.062006 2.760091 16 H 2.761920 2.628684 3.770153 3.307785 2.837281 17 H 2.824515 3.287229 3.781611 2.778696 2.270049 18 H 3.473490 3.784267 4.272080 4.091994 3.803915 19 O 2.439069 3.359217 2.660913 3.097232 3.510579 20 H 2.607919 3.553806 2.415898 3.389499 4.038281 21 O 2.981316 3.943844 2.670058 2.445463 3.363438 22 O 3.582247 4.326789 3.133960 2.907891 3.858529 11 12 13 14 15 11 H 0.000000 12 C 2.123332 0.000000 13 H 2.430206 1.088385 0.000000 14 H 3.050449 1.086091 1.793761 0.000000 15 C 4.037901 3.703080 4.507185 3.272909 0.000000 16 H 4.102528 4.288471 5.008273 4.069362 1.090249 17 H 3.801512 3.165731 3.796559 2.657273 1.089240 18 H 5.097695 4.542270 5.354891 3.920991 1.089195 19 O 4.070305 2.978648 4.005395 2.367954 2.343888 20 H 4.210113 3.179790 4.235618 2.749485 3.190185 21 O 2.721841 1.452776 2.055856 2.004281 4.615739 22 O 2.659907 2.275448 2.444974 3.136712 5.587496 16 17 18 19 20 16 H 0.000000 17 H 1.771039 0.000000 18 H 1.771555 1.761937 0.000000 19 O 3.309359 2.567205 2.606573 0.000000 20 H 4.059358 3.469618 3.471847 0.959215 0.000000 21 O 5.260656 4.306276 5.370272 3.206841 2.960786 22 O 6.066192 5.291730 6.445666 4.395253 4.084918 21 22 21 O 0.000000 22 O 1.306322 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 2.067353 -2.005019 0.862508 2 6 0 2.510921 -1.049567 0.573776 3 1 0 2.973506 -0.613429 1.459857 4 1 0 3.285892 -1.238035 -0.168299 5 6 0 1.451938 -0.118593 -0.007187 6 6 0 0.324516 0.063385 1.015918 7 1 0 0.774135 0.379113 1.960175 8 1 0 -0.120328 -0.917586 1.205637 9 6 0 -0.782258 1.056737 0.672303 10 1 0 -0.371242 2.058854 0.532438 11 1 0 -1.466101 1.117476 1.520280 12 6 0 -1.594259 0.731372 -0.563716 13 1 0 -2.417452 1.431375 -0.693833 14 1 0 -0.981765 0.675689 -1.458894 15 6 0 2.075523 1.204698 -0.417227 16 1 0 2.447042 1.739883 0.456955 17 1 0 1.350193 1.834852 -0.930302 18 1 0 2.906792 1.026609 -1.098126 19 8 0 0.943110 -0.683005 -1.222229 20 1 0 0.577062 -1.546333 -1.020321 21 8 0 -2.173388 -0.597768 -0.471227 22 8 0 -3.137643 -0.628182 0.409547 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9829331 0.8974072 0.8653540 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 502.8069705897 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 = 502.7912827412 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.60D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r010-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 0.010042 -0.002510 -0.003156 Ang= 1.24 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.046406127 A.U. after 16 cycles NFock= 16 Conv=0.67D-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 0.000097026 -0.000067849 0.000047594 2 6 0.000814001 -0.000086027 0.000096331 3 1 0.000092510 -0.000162352 -0.000054406 4 1 0.000133446 -0.000230282 0.000114101 5 6 -0.000276740 -0.000444060 -0.002337992 6 6 -0.000344633 0.000540913 0.000941060 7 1 -0.000008423 -0.000343062 -0.000015082 8 1 -0.000061322 0.000052712 0.000365623 9 6 -0.000169570 0.000772129 0.000635781 10 1 -0.000003531 -0.000158320 0.000529569 11 1 -0.000141692 0.000312052 -0.000205377 12 6 -0.000275249 -0.002610999 -0.001267869 13 1 -0.000213428 0.000015026 -0.000329300 14 1 -0.000055390 0.000944716 0.000066475 15 6 0.000549720 0.000568376 0.000096407 16 1 0.000020463 0.000235818 -0.000128835 17 1 0.000417259 0.000066957 -0.000126212 18 1 0.000071583 0.000267470 0.000004990 19 8 0.001263909 -0.001230985 0.001726860 20 1 -0.000579153 0.000200332 -0.000911573 21 8 -0.003769556 0.003011861 0.003330295 22 8 0.002438771 -0.001654427 -0.002578438 ------------------------------------------------------------------- Cartesian Forces: Max 0.003769556 RMS 0.001081147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004411687 RMS 0.000868183 Search for a local minimum. Step number 2 out of a maximum of 120 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= -1.38D-03 DEPred=-1.52D-03 R= 9.08D-01 TightC=F SS= 1.41D+00 RLast= 1.84D-01 DXNew= 5.0454D-01 5.5295D-01 Trust test= 9.08D-01 RLast= 1.84D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00243 0.00276 0.00353 0.00422 Eigenvalues --- 0.00808 0.01076 0.03005 0.03246 0.04337 Eigenvalues --- 0.04675 0.04778 0.05029 0.05374 0.05500 Eigenvalues --- 0.05556 0.05593 0.05675 0.05859 0.06513 Eigenvalues --- 0.08814 0.09069 0.11658 0.12550 0.12737 Eigenvalues --- 0.13762 0.15852 0.15980 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16229 0.16629 Eigenvalues --- 0.21967 0.22081 0.22401 0.24852 0.28043 Eigenvalues --- 0.28652 0.29089 0.29621 0.32101 0.33884 Eigenvalues --- 0.33974 0.33999 0.34062 0.34150 0.34221 Eigenvalues --- 0.34289 0.34351 0.34397 0.34412 0.34728 Eigenvalues --- 0.35401 0.37032 0.38740 0.53099 0.56539 RFO step: Lambda=-4.03466340D-04 EMin= 2.28903947D-03 Quartic linear search produced a step of -0.06928. Iteration 1 RMS(Cart)= 0.04268118 RMS(Int)= 0.00070730 Iteration 2 RMS(Cart)= 0.00091252 RMS(Int)= 0.00000949 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000947 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06405 0.00003 0.00063 -0.00160 -0.00096 2.06309 R2 2.06088 -0.00007 0.00063 -0.00186 -0.00123 2.05965 R3 2.05865 0.00006 0.00062 -0.00151 -0.00088 2.05777 R4 2.88186 0.00120 0.00158 -0.00033 0.00124 2.88311 R5 2.89748 0.00300 0.00188 0.00498 0.00685 2.90433 R6 2.87095 0.00148 0.00156 0.00051 0.00207 2.87302 R7 2.70818 -0.00056 0.00169 -0.00581 -0.00412 2.70405 R8 2.06445 -0.00011 0.00066 -0.00205 -0.00139 2.06306 R9 2.06680 0.00003 0.00061 -0.00152 -0.00092 2.06588 R10 2.88440 0.00195 0.00176 0.00165 0.00341 2.88781 R11 2.06382 -0.00020 0.00065 -0.00228 -0.00163 2.06219 R12 2.06179 -0.00006 0.00067 -0.00192 -0.00126 2.06054 R13 2.86152 0.00170 0.00152 0.00122 0.00275 2.86426 R14 2.05675 0.00021 0.00064 -0.00113 -0.00050 2.05625 R15 2.05241 -0.00012 0.00056 -0.00181 -0.00125 2.05117 R16 2.74535 -0.00067 0.00180 -0.00650 -0.00470 2.74065 R17 2.06027 0.00001 0.00061 -0.00159 -0.00098 2.05930 R18 2.05836 -0.00018 0.00055 -0.00194 -0.00139 2.05698 R19 2.05828 0.00001 0.00062 -0.00161 -0.00100 2.05729 R20 1.81265 -0.00013 0.00111 -0.00315 -0.00204 1.81061 R21 2.46859 -0.00348 0.00238 -0.01161 -0.00923 2.45936 A1 1.88316 -0.00015 -0.00028 -0.00030 -0.00058 1.88257 A2 1.89402 -0.00022 -0.00029 -0.00067 -0.00096 1.89306 A3 1.93127 0.00006 0.00028 -0.00055 -0.00027 1.93099 A4 1.89747 -0.00023 -0.00024 -0.00032 -0.00056 1.89692 A5 1.93899 0.00018 0.00031 0.00026 0.00057 1.93956 A6 1.91782 0.00033 0.00019 0.00153 0.00172 1.91954 A7 1.90589 -0.00015 0.00015 -0.00315 -0.00300 1.90289 A8 1.92786 -0.00030 -0.00018 -0.00395 -0.00412 1.92374 A9 1.90616 -0.00026 -0.00016 -0.00339 -0.00354 1.90262 A10 1.95900 0.00025 0.00045 0.00158 0.00200 1.96101 A11 1.92987 0.00030 -0.00002 0.00516 0.00512 1.93499 A12 1.83376 0.00016 -0.00028 0.00389 0.00359 1.83735 A13 1.88433 -0.00106 -0.00027 -0.00465 -0.00491 1.87942 A14 1.88427 -0.00083 0.00011 -0.00072 -0.00065 1.88362 A15 2.04901 0.00326 0.00101 0.01293 0.01392 2.06294 A16 1.85114 0.00030 -0.00043 -0.00462 -0.00507 1.84607 A17 1.88066 -0.00092 -0.00025 -0.00382 -0.00406 1.87660 A18 1.90482 -0.00097 -0.00031 -0.00081 -0.00116 1.90366 A19 1.93168 -0.00075 -0.00014 -0.00131 -0.00148 1.93020 A20 1.89203 -0.00041 -0.00007 -0.00205 -0.00210 1.88993 A21 2.01834 0.00208 0.00083 0.00805 0.00888 2.02722 A22 1.85911 0.00014 -0.00033 -0.00376 -0.00409 1.85502 A23 1.86966 -0.00030 -0.00005 0.00249 0.00242 1.87208 A24 1.88627 -0.00089 -0.00034 -0.00442 -0.00475 1.88152 A25 1.94440 -0.00004 0.00018 -0.00187 -0.00170 1.94270 A26 1.96209 -0.00042 0.00014 -0.00210 -0.00199 1.96010 A27 1.93733 0.00111 0.00040 0.00506 0.00545 1.94278 A28 1.94011 -0.00017 -0.00008 -0.00489 -0.00498 1.93513 A29 1.86976 -0.00060 -0.00045 -0.00177 -0.00221 1.86754 A30 1.80326 0.00015 -0.00024 0.00626 0.00601 1.80927 A31 1.92947 0.00025 0.00028 0.00090 0.00118 1.93065 A32 1.93662 0.00038 0.00037 0.00125 0.00162 1.93824 A33 1.91725 0.00024 0.00008 0.00098 0.00105 1.91831 A34 1.89718 -0.00028 -0.00018 -0.00075 -0.00093 1.89625 A35 1.89805 -0.00026 -0.00027 -0.00079 -0.00107 1.89698 A36 1.88425 -0.00037 -0.00031 -0.00170 -0.00201 1.88224 A37 1.88757 0.00181 0.00089 0.00809 0.00898 1.89655 A38 1.93743 0.00441 0.00100 0.01367 0.01468 1.95211 D1 0.98688 0.00001 -0.00021 -0.00436 -0.00457 0.98231 D2 -3.13388 0.00003 0.00035 -0.00718 -0.00683 -3.14071 D3 -1.12541 -0.00011 -0.00017 -0.00665 -0.00683 -1.13224 D4 -1.10454 0.00004 -0.00024 -0.00379 -0.00403 -1.10857 D5 1.05788 0.00006 0.00031 -0.00660 -0.00629 1.05159 D6 3.06635 -0.00008 -0.00021 -0.00607 -0.00628 3.06007 D7 3.07814 -0.00001 -0.00027 -0.00457 -0.00483 3.07331 D8 -1.04262 0.00000 0.00029 -0.00738 -0.00709 -1.04971 D9 0.96585 -0.00013 -0.00023 -0.00685 -0.00709 0.95876 D10 0.92582 -0.00041 0.00205 -0.05179 -0.04973 0.87608 D11 -1.06838 0.00020 0.00263 -0.04370 -0.04107 -1.10945 D12 3.05418 -0.00020 0.00221 -0.05153 -0.04934 3.00484 D13 -1.21812 -0.00009 0.00186 -0.04558 -0.04371 -1.26183 D14 3.07087 0.00051 0.00244 -0.03749 -0.03505 3.03582 D15 0.91024 0.00012 0.00201 -0.04532 -0.04331 0.86693 D16 3.02361 -0.00064 0.00193 -0.05478 -0.05285 2.97076 D17 1.02941 -0.00003 0.00252 -0.04670 -0.04419 0.98522 D18 -1.13121 -0.00043 0.00209 -0.05453 -0.05245 -1.18367 D19 -1.14156 -0.00009 0.00012 -0.01589 -0.01576 -1.15733 D20 3.03532 -0.00015 -0.00009 -0.01637 -0.01646 3.01886 D21 0.95319 -0.00010 0.00001 -0.01567 -0.01566 0.93753 D22 0.98993 -0.00032 0.00051 -0.02167 -0.02117 0.96876 D23 -1.11637 -0.00038 0.00030 -0.02216 -0.02186 -1.13824 D24 3.08468 -0.00032 0.00039 -0.02146 -0.02106 3.06362 D25 3.08809 0.00028 0.00055 -0.01210 -0.01154 3.07655 D26 0.98180 0.00022 0.00034 -0.01259 -0.01224 0.96955 D27 -1.10033 0.00028 0.00044 -0.01189 -0.01144 -1.11178 D28 1.02322 0.00033 -0.00100 0.02482 0.02382 1.04704 D29 -1.07441 0.00049 -0.00107 0.02767 0.02661 -1.04780 D30 3.09142 -0.00007 -0.00143 0.02063 0.01919 3.11061 D31 -1.04655 -0.00023 0.00206 -0.01600 -0.01393 -1.06048 D32 -3.07952 0.00026 0.00257 -0.00953 -0.00695 -3.08647 D33 1.08315 0.00032 0.00250 -0.00771 -0.00521 1.07794 D34 1.08370 -0.00010 0.00221 -0.01620 -0.01399 1.06971 D35 -0.94926 0.00039 0.00272 -0.00973 -0.00702 -0.95628 D36 -3.06978 0.00044 0.00265 -0.00791 -0.00527 -3.07506 D37 3.08642 -0.00074 0.00141 -0.02407 -0.02267 3.06376 D38 1.05346 -0.00024 0.00192 -0.01761 -0.01569 1.03777 D39 -1.06706 -0.00019 0.00185 -0.01579 -0.01395 -1.08101 D40 3.05212 0.00009 0.00121 -0.02199 -0.02079 3.03133 D41 -1.04012 -0.00050 0.00136 -0.03161 -0.03026 -1.07038 D42 0.96999 0.00013 0.00140 -0.02189 -0.02050 0.94949 D43 -1.06861 0.00031 0.00157 -0.01616 -0.01458 -1.08319 D44 1.12233 -0.00028 0.00172 -0.02578 -0.02405 1.09829 D45 3.13244 0.00035 0.00176 -0.01606 -0.01429 3.11815 D46 0.92851 -0.00012 0.00100 -0.02142 -0.02043 0.90808 D47 3.11945 -0.00070 0.00115 -0.03104 -0.02989 3.08956 D48 -1.15362 -0.00007 0.00119 -0.02132 -0.02013 -1.17376 D49 1.24614 -0.00010 0.00205 -0.02256 -0.02052 1.22562 D50 -0.88019 -0.00034 0.00188 -0.02216 -0.02028 -0.90047 D51 -2.93025 0.00004 0.00227 -0.01882 -0.01653 -2.94679 Item Value Threshold Converged? Maximum Force 0.004412 0.000450 NO RMS Force 0.000868 0.000300 NO Maximum Displacement 0.186259 0.001800 NO RMS Displacement 0.042789 0.001200 NO Predicted change in Energy=-2.101864D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.090660 -2.024703 0.876200 2 6 0 2.528034 -1.066752 0.588232 3 1 0 2.976645 -0.623349 1.477090 4 1 0 3.313058 -1.252035 -0.143317 5 6 0 1.465834 -0.148242 -0.008216 6 6 0 0.322315 0.019487 1.004853 7 1 0 0.766605 0.290467 1.964559 8 1 0 -0.138836 -0.959977 1.156879 9 6 0 -0.769829 1.043376 0.698002 10 1 0 -0.345225 2.045562 0.619349 11 1 0 -1.460949 1.069411 1.540987 12 6 0 -1.580901 0.798611 -0.558821 13 1 0 -2.403044 1.506431 -0.642968 14 1 0 -0.967180 0.810461 -1.454011 15 6 0 2.085014 1.181843 -0.406861 16 1 0 2.423525 1.726881 0.473969 17 1 0 1.369377 1.800572 -0.945266 18 1 0 2.938250 1.012256 -1.061405 19 8 0 0.985859 -0.721333 -1.228352 20 1 0 0.607872 -1.580429 -1.035739 21 8 0 -2.163084 -0.529695 -0.560139 22 8 0 -3.113226 -0.642924 0.321987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091738 0.000000 3 H 1.763471 1.089920 0.000000 4 H 1.769375 1.088924 1.770350 0.000000 5 C 2.166496 1.525674 2.171269 2.156119 0.000000 6 C 2.705976 2.493729 2.771590 3.446680 1.536905 7 H 2.880566 2.615140 2.440689 3.647860 2.138510 8 H 2.486579 2.728912 3.149933 3.700187 2.142738 9 C 4.198482 3.916707 4.173849 4.758854 2.629997 10 H 4.750428 4.235929 4.346680 4.983858 2.913168 11 H 4.757037 4.624167 4.749922 5.569303 3.528280 12 C 4.848788 4.656035 5.190195 5.322465 3.237636 13 H 5.913557 5.696724 6.162115 6.366523 4.255475 14 H 4.776863 4.462198 5.118683 4.928716 2.988142 15 C 3.453724 2.498530 2.757352 2.738851 1.520338 16 H 3.787740 2.797921 2.614531 3.169582 2.160037 17 H 4.297756 3.451905 3.785038 3.706673 2.164542 18 H 3.700789 2.685489 3.020038 2.471918 2.150342 19 O 2.710811 2.407820 3.360394 2.621984 1.430924 20 H 2.459990 2.566743 3.583490 2.867454 1.960374 21 O 4.732066 4.859401 5.529546 5.539282 3.690416 22 O 5.412660 5.663421 6.198482 6.471835 4.617525 6 7 8 9 10 6 C 0.000000 7 H 1.091724 0.000000 8 H 1.093216 1.742349 0.000000 9 C 1.528164 2.128771 2.149917 0.000000 10 H 2.167765 2.475099 3.060197 1.091262 0.000000 11 H 2.137711 2.397532 2.452333 1.090388 1.745602 12 C 2.583474 3.483739 2.848827 1.515702 2.114206 13 H 3.514812 4.280706 3.801218 2.163335 2.473606 14 H 2.886945 3.868207 3.261496 2.173559 2.492213 15 C 2.539905 2.855939 3.460952 3.064315 2.775821 16 H 2.759007 2.651514 3.775085 3.273359 2.790819 17 H 2.841050 3.333291 3.783432 2.801764 2.334074 18 H 3.478236 3.793874 4.275389 4.104428 3.830648 19 O 2.444649 3.356560 2.647871 3.147615 3.583503 20 H 2.608695 3.539384 2.397939 3.433406 4.098235 21 O 2.987977 3.953460 2.689028 2.449211 3.365673 22 O 3.564833 4.315362 3.105570 2.911444 3.870170 11 12 13 14 15 11 H 0.000000 12 C 2.120592 0.000000 13 H 2.418303 1.088122 0.000000 14 H 3.046453 1.085431 1.789936 0.000000 15 C 4.047296 3.689023 4.505971 3.248128 0.000000 16 H 4.081657 4.238368 4.959024 4.006721 1.089733 17 H 3.837550 3.139651 3.795928 2.588173 1.088505 18 H 5.111620 4.552028 5.380402 3.930298 1.088669 19 O 4.106443 3.057247 4.097594 2.492323 2.346288 20 H 4.235705 3.267723 4.329965 2.893458 3.194931 21 O 2.732191 1.450289 2.051890 2.006293 4.582488 22 O 2.673588 2.280760 2.460737 3.141976 5.557220 16 17 18 19 20 16 H 0.000000 17 H 1.769431 0.000000 18 H 1.770030 1.759628 0.000000 19 O 3.310368 2.566559 2.616301 0.000000 20 H 4.063757 3.466878 3.486164 0.958134 0.000000 21 O 5.215218 4.249323 5.352802 3.224759 3.001405 22 O 6.024507 5.260260 6.424466 4.383172 4.070493 21 22 21 O 0.000000 22 O 1.301437 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 2.121376 -1.959753 0.914232 2 6 0 2.538426 -1.003658 0.591983 3 1 0 2.993400 -0.527621 1.460496 4 1 0 3.314964 -1.197440 -0.146389 5 6 0 1.452153 -0.119882 -0.013518 6 6 0 0.321861 0.058762 1.012446 7 1 0 0.776448 0.364451 1.956779 8 1 0 -0.120711 -0.923145 1.199823 9 6 0 -0.791594 1.055755 0.693844 10 1 0 -0.384797 2.061910 0.579733 11 1 0 -1.469907 1.095101 1.546657 12 6 0 -1.617904 0.761812 -0.542344 13 1 0 -2.452780 1.453665 -0.633614 14 1 0 -1.018401 0.757584 -1.447187 15 6 0 2.043128 1.207850 -0.459951 16 1 0 2.386235 1.783474 0.399381 17 1 0 1.309159 1.799229 -1.004380 18 1 0 2.888795 1.033073 -1.122898 19 8 0 0.962823 -0.735618 -1.208913 20 1 0 0.602044 -1.594720 -0.985749 21 8 0 -2.178116 -0.575117 -0.496301 22 8 0 -3.112489 -0.677970 0.403758 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9502974 0.8965842 0.8636423 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 502.0388562971 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 = 502.0231617340 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.58D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r010-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.003145 -0.000831 -0.003919 Ang= 0.58 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.046458952 A.U. after 16 cycles NFock= 16 Conv=0.61D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000077747 -0.000386606 0.000142764 2 6 0.000417509 -0.000144453 0.000583062 3 1 0.000335189 0.000028245 0.000319962 4 1 0.000154573 -0.000119991 -0.000252319 5 6 -0.000496170 -0.000591651 -0.001210945 6 6 -0.000043650 0.000362487 0.000121931 7 1 0.000043800 0.000182295 0.000387200 8 1 -0.000100775 -0.000388205 0.000044551 9 6 -0.000174330 -0.000064696 0.000438179 10 1 0.000335881 0.000350470 -0.000196065 11 1 -0.000113387 -0.000013465 0.000473377 12 6 0.000409203 -0.001599597 0.000614307 13 1 -0.000200648 0.000633894 -0.000333965 14 1 0.000289699 -0.000366392 -0.000838222 15 6 -0.000148054 0.000106744 0.000042823 16 1 0.000122102 0.000217098 0.000267400 17 1 -0.000341080 0.000332607 -0.000170962 18 1 0.000324096 0.000038685 -0.000212768 19 8 -0.000157202 0.001580168 0.000185788 20 1 -0.000812810 -0.000380711 0.000006610 21 8 0.000235610 -0.000010406 -0.000604812 22 8 -0.000001809 0.000233482 0.000192102 ------------------------------------------------------------------- Cartesian Forces: Max 0.001599597 RMS 0.000449819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003077864 RMS 0.000584799 Search for a local minimum. Step number 3 out of a maximum of 120 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= -5.28D-05 DEPred=-2.10D-04 R= 2.51D-01 Trust test= 2.51D-01 RLast= 1.78D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Eigenvalues --- 0.00236 0.00274 0.00318 0.00359 0.00499 Eigenvalues --- 0.00764 0.00989 0.02988 0.03265 0.04388 Eigenvalues --- 0.04664 0.04838 0.05005 0.05271 0.05496 Eigenvalues --- 0.05541 0.05584 0.05663 0.05988 0.06872 Eigenvalues --- 0.08902 0.09214 0.11697 0.12576 0.12832 Eigenvalues --- 0.13802 0.15655 0.15886 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16016 0.16051 0.16609 Eigenvalues --- 0.21518 0.22035 0.23167 0.26805 0.27913 Eigenvalues --- 0.29016 0.29551 0.30211 0.32421 0.33881 Eigenvalues --- 0.33975 0.33998 0.34059 0.34147 0.34220 Eigenvalues --- 0.34287 0.34352 0.34394 0.34438 0.34718 Eigenvalues --- 0.35755 0.37457 0.39072 0.51230 0.54963 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-7.89021713D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.58128 0.41872 Iteration 1 RMS(Cart)= 0.04362546 RMS(Int)= 0.00045469 Iteration 2 RMS(Cart)= 0.00079186 RMS(Int)= 0.00000288 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06309 0.00041 0.00040 -0.00062 -0.00021 2.06287 R2 2.05965 0.00041 0.00051 -0.00084 -0.00032 2.05933 R3 2.05777 0.00030 0.00037 -0.00073 -0.00036 2.05741 R4 2.88311 0.00127 -0.00052 0.00229 0.00177 2.88487 R5 2.90433 -0.00039 -0.00287 0.00362 0.00075 2.90508 R6 2.87302 0.00061 -0.00087 0.00173 0.00086 2.87388 R7 2.70405 -0.00032 0.00173 -0.00515 -0.00343 2.70063 R8 2.06306 0.00040 0.00058 -0.00100 -0.00042 2.06264 R9 2.06588 0.00040 0.00038 -0.00058 -0.00019 2.06569 R10 2.88781 -0.00106 -0.00143 -0.00045 -0.00188 2.88593 R11 2.06219 0.00047 0.00068 -0.00110 -0.00042 2.06177 R12 2.06054 0.00044 0.00053 -0.00085 -0.00032 2.06022 R13 2.86426 0.00060 -0.00115 0.00229 0.00114 2.86540 R14 2.05625 0.00059 0.00021 0.00005 0.00026 2.05651 R15 2.05117 0.00085 0.00052 -0.00012 0.00040 2.05157 R16 2.74065 -0.00030 0.00197 -0.00572 -0.00376 2.73689 R17 2.05930 0.00036 0.00041 -0.00069 -0.00028 2.05901 R18 2.05698 0.00050 0.00058 -0.00079 -0.00020 2.05677 R19 2.05729 0.00038 0.00042 -0.00069 -0.00028 2.05701 R20 1.81061 0.00066 0.00086 -0.00186 -0.00100 1.80961 R21 2.45936 0.00011 0.00386 -0.00940 -0.00554 2.45382 A1 1.88257 -0.00015 0.00024 -0.00049 -0.00024 1.88233 A2 1.89306 -0.00006 0.00040 -0.00117 -0.00077 1.89229 A3 1.93099 0.00009 0.00011 -0.00015 -0.00004 1.93095 A4 1.89692 -0.00008 0.00023 -0.00051 -0.00028 1.89664 A5 1.93956 0.00031 -0.00024 0.00148 0.00125 1.94081 A6 1.91954 -0.00012 -0.00072 0.00075 0.00003 1.91957 A7 1.90289 0.00019 0.00125 -0.00088 0.00038 1.90327 A8 1.92374 -0.00006 0.00173 -0.00184 -0.00012 1.92362 A9 1.90262 0.00066 0.00148 0.00166 0.00314 1.90575 A10 1.96101 0.00000 -0.00084 -0.00010 -0.00093 1.96007 A11 1.93499 -0.00065 -0.00214 -0.00013 -0.00227 1.93272 A12 1.83735 -0.00013 -0.00150 0.00141 -0.00009 1.83726 A13 1.87942 0.00102 0.00206 0.00112 0.00318 1.88259 A14 1.88362 0.00091 0.00027 -0.00148 -0.00120 1.88241 A15 2.06294 -0.00308 -0.00583 0.00260 -0.00323 2.05971 A16 1.84607 -0.00043 0.00212 -0.00241 -0.00027 1.84579 A17 1.87660 0.00118 0.00170 0.00248 0.00418 1.88078 A18 1.90366 0.00062 0.00049 -0.00280 -0.00230 1.90135 A19 1.93020 0.00053 0.00062 -0.00235 -0.00172 1.92848 A20 1.88993 0.00080 0.00088 0.00171 0.00259 1.89252 A21 2.02722 -0.00259 -0.00372 -0.00031 -0.00402 2.02319 A22 1.85502 -0.00032 0.00171 -0.00139 0.00032 1.85534 A23 1.87208 0.00078 -0.00101 0.00180 0.00079 1.87287 A24 1.88152 0.00097 0.00199 0.00046 0.00244 1.88396 A25 1.94270 -0.00008 0.00071 -0.00141 -0.00069 1.94201 A26 1.96010 0.00023 0.00083 -0.00100 -0.00016 1.95994 A27 1.94278 0.00032 -0.00228 0.00522 0.00294 1.94572 A28 1.93513 -0.00013 0.00208 -0.00515 -0.00306 1.93207 A29 1.86754 0.00002 0.00093 -0.00079 0.00014 1.86768 A30 1.80927 -0.00038 -0.00252 0.00350 0.00099 1.81026 A31 1.93065 0.00002 -0.00050 0.00075 0.00026 1.93091 A32 1.93824 0.00000 -0.00068 0.00106 0.00038 1.93862 A33 1.91831 0.00014 -0.00044 0.00144 0.00100 1.91931 A34 1.89625 -0.00006 0.00039 -0.00107 -0.00068 1.89556 A35 1.89698 -0.00008 0.00045 -0.00094 -0.00050 1.89648 A36 1.88224 -0.00003 0.00084 -0.00136 -0.00052 1.88172 A37 1.89655 0.00039 -0.00376 0.00824 0.00448 1.90103 A38 1.95211 -0.00068 -0.00615 0.01012 0.00398 1.95609 D1 0.98231 -0.00010 0.00191 -0.01150 -0.00959 0.97272 D2 -3.14071 -0.00001 0.00286 -0.01344 -0.01058 3.13190 D3 -1.13224 0.00017 0.00286 -0.01183 -0.00897 -1.14121 D4 -1.10857 -0.00018 0.00169 -0.01176 -0.01007 -1.11864 D5 1.05159 -0.00009 0.00263 -0.01369 -0.01106 1.04053 D6 3.06007 0.00010 0.00263 -0.01208 -0.00945 3.05061 D7 3.07331 -0.00019 0.00202 -0.01258 -0.01055 3.06276 D8 -1.04971 -0.00011 0.00297 -0.01451 -0.01154 -1.06125 D9 0.95876 0.00008 0.00297 -0.01290 -0.00993 0.94883 D10 0.87608 0.00026 0.02082 0.03504 0.05586 0.93195 D11 -1.10945 -0.00019 0.01720 0.03801 0.05521 -1.05425 D12 3.00484 0.00049 0.02066 0.04114 0.06180 3.06665 D13 -1.26183 0.00020 0.01830 0.03807 0.05637 -1.20546 D14 3.03582 -0.00025 0.01467 0.04104 0.05571 3.09153 D15 0.86693 0.00043 0.01814 0.04418 0.06231 0.92924 D16 2.97076 0.00080 0.02213 0.03645 0.05858 3.02934 D17 0.98522 0.00035 0.01850 0.03942 0.05792 1.04315 D18 -1.18367 0.00103 0.02196 0.04255 0.06452 -1.11915 D19 -1.15733 0.00015 0.00660 -0.01148 -0.00488 -1.16220 D20 3.01886 0.00021 0.00689 -0.01133 -0.00444 3.01442 D21 0.93753 0.00015 0.00656 -0.01124 -0.00468 0.93285 D22 0.96876 0.00035 0.00886 -0.01398 -0.00512 0.96364 D23 -1.13824 0.00041 0.00915 -0.01384 -0.00468 -1.14292 D24 3.06362 0.00036 0.00882 -0.01374 -0.00492 3.05869 D25 3.07655 -0.00053 0.00483 -0.01329 -0.00846 3.06809 D26 0.96955 -0.00047 0.00513 -0.01315 -0.00802 0.96153 D27 -1.11178 -0.00052 0.00479 -0.01305 -0.00827 -1.12004 D28 1.04704 0.00035 -0.00997 0.03695 0.02698 1.07402 D29 -1.04780 0.00009 -0.01114 0.03706 0.02591 -1.02189 D30 3.11061 0.00054 -0.00803 0.03638 0.02835 3.13896 D31 -1.06048 0.00004 0.00583 -0.01357 -0.00774 -1.06822 D32 -3.08647 -0.00033 0.00291 -0.01159 -0.00868 -3.09515 D33 1.07794 -0.00044 0.00218 -0.01330 -0.01112 1.06682 D34 1.06971 0.00020 0.00586 -0.00817 -0.00231 1.06740 D35 -0.95628 -0.00017 0.00294 -0.00619 -0.00325 -0.95953 D36 -3.07506 -0.00028 0.00221 -0.00790 -0.00569 -3.08075 D37 3.06376 0.00062 0.00949 -0.01110 -0.00161 3.06215 D38 1.03777 0.00025 0.00657 -0.00912 -0.00255 1.03522 D39 -1.08101 0.00014 0.00584 -0.01083 -0.00499 -1.08600 D40 3.03133 0.00040 0.00871 0.00296 0.01167 3.04300 D41 -1.07038 0.00035 0.01267 -0.00570 0.00697 -1.06341 D42 0.94949 0.00022 0.00858 0.00142 0.01000 0.95949 D43 -1.08319 -0.00012 0.00611 0.00109 0.00719 -1.07600 D44 1.09829 -0.00017 0.01007 -0.00757 0.00249 1.10078 D45 3.11815 -0.00030 0.00598 -0.00046 0.00552 3.12368 D46 0.90808 0.00037 0.00855 0.00058 0.00914 0.91722 D47 3.08956 0.00031 0.01252 -0.00808 0.00444 3.09400 D48 -1.17376 0.00018 0.00843 -0.00096 0.00747 -1.16629 D49 1.22562 -0.00008 0.00859 -0.02161 -0.01301 1.21261 D50 -0.90047 -0.00019 0.00849 -0.02251 -0.01402 -0.91449 D51 -2.94679 0.00013 0.00692 -0.01800 -0.01108 -2.95786 Item Value Threshold Converged? Maximum Force 0.003078 0.000450 NO RMS Force 0.000585 0.000300 NO Maximum Displacement 0.142470 0.001800 NO RMS Displacement 0.043671 0.001200 NO Predicted change in Energy=-1.443456D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.046031 -2.032697 0.852104 2 6 0 2.508021 -1.084471 0.570896 3 1 0 2.978020 -0.665186 1.460196 4 1 0 3.280277 -1.284408 -0.170044 5 6 0 1.466618 -0.128745 -0.005817 6 6 0 0.330019 0.049497 1.013823 7 1 0 0.776379 0.348489 1.963950 8 1 0 -0.117461 -0.931811 1.191855 9 6 0 -0.778319 1.047448 0.685302 10 1 0 -0.368350 2.053216 0.581721 11 1 0 -1.469916 1.084074 1.527282 12 6 0 -1.582109 0.756756 -0.567133 13 1 0 -2.410197 1.454482 -0.675551 14 1 0 -0.965243 0.751533 -1.460482 15 6 0 2.117609 1.193341 -0.381462 16 1 0 2.467054 1.715805 0.508545 17 1 0 1.417878 1.837839 -0.910239 18 1 0 2.967895 1.015862 -1.037508 19 8 0 0.966318 -0.663920 -1.232864 20 1 0 0.544300 -1.505038 -1.055593 21 8 0 -2.151303 -0.574619 -0.534936 22 8 0 -3.092746 -0.681529 0.352966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091625 0.000000 3 H 1.763085 1.089750 0.000000 4 H 1.768640 1.088736 1.769881 0.000000 5 C 2.167206 1.526608 2.172855 2.156824 0.000000 6 C 2.703032 2.495148 2.778836 3.447444 1.537301 7 H 2.918607 2.644345 2.475586 3.672845 2.141066 8 H 2.451138 2.702231 3.118509 3.677461 2.142111 9 C 4.182352 3.918954 4.200435 4.758295 2.626941 10 H 4.753633 4.256608 4.399956 5.001736 2.910886 11 H 4.746789 4.630470 4.780015 5.572698 3.527684 12 C 4.791521 4.627569 5.189100 5.288367 3.223960 13 H 5.861068 5.673516 6.171490 6.335500 4.240854 14 H 4.708266 4.422780 5.107522 4.882083 2.967303 15 C 3.454581 2.499568 2.754293 2.745130 1.520793 16 H 3.787686 2.801270 2.614545 3.181681 2.160511 17 H 4.299009 3.452835 3.783931 3.710101 2.165134 18 H 3.703266 2.685116 3.010739 2.478168 2.151359 19 O 2.717797 2.409826 3.361476 2.620877 1.429110 20 H 2.484537 2.584288 3.599658 2.884171 1.961347 21 O 4.654834 4.815819 5.504426 5.489900 3.683493 22 O 5.336836 5.619471 6.170934 6.422806 4.606745 6 7 8 9 10 6 C 0.000000 7 H 1.091501 0.000000 8 H 1.093114 1.741910 0.000000 9 C 1.527169 2.130861 2.147276 0.000000 10 H 2.165484 2.475289 3.057056 1.091042 0.000000 11 H 2.138634 2.403666 2.450599 1.090219 1.745500 12 C 2.579897 3.483609 2.844379 1.516303 2.115155 13 H 3.512371 4.283043 3.799768 2.163475 2.471508 14 H 2.879713 3.862956 3.253810 2.174143 2.494243 15 C 2.539819 2.830835 3.462245 3.089607 2.801267 16 H 2.756594 2.616512 3.762513 3.318191 2.856347 17 H 2.843170 3.300097 3.800924 2.827322 2.337293 18 H 3.478536 3.775828 4.275852 4.123493 3.850784 19 O 2.441607 3.358671 2.669383 3.106751 3.529431 20 H 2.597109 3.550643 2.411958 3.360836 4.021802 21 O 2.990841 3.958268 2.691822 2.450544 3.366208 22 O 3.561805 4.315825 3.101403 2.907986 3.866975 11 12 13 14 15 11 H 0.000000 12 C 2.122804 0.000000 13 H 2.423593 1.088258 0.000000 14 H 3.048280 1.085644 1.788336 0.000000 15 C 4.065167 3.730013 4.544856 3.295976 0.000000 16 H 4.115415 4.297974 5.025729 4.072782 1.089583 17 H 3.853443 3.207238 3.854374 2.676209 1.088396 18 H 5.126107 4.581585 5.408075 3.964638 1.088523 19 O 4.075429 2.992657 4.024808 2.405462 2.345160 20 H 4.175142 3.142597 4.199077 2.744954 3.195466 21 O 2.732817 1.448301 2.050377 2.005505 4.623077 22 O 2.670197 2.279753 2.467036 3.141422 5.585905 16 17 18 19 20 16 H 0.000000 17 H 1.768788 0.000000 18 H 1.769475 1.759090 0.000000 19 O 3.308746 2.562574 2.620332 0.000000 20 H 4.064153 3.458191 3.497009 0.957603 0.000000 21 O 5.259668 4.324332 5.384087 3.196035 2.898799 22 O 6.056633 5.318706 6.445613 4.357886 3.986266 21 22 21 O 0.000000 22 O 1.298506 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 2.039872 -2.008691 0.873217 2 6 0 2.497783 -1.065451 0.569473 3 1 0 2.978002 -0.629933 1.445411 4 1 0 3.261330 -1.278321 -0.176871 5 6 0 1.448891 -0.120842 -0.011965 6 6 0 0.324354 0.075174 1.017738 7 1 0 0.781748 0.391504 1.956940 8 1 0 -0.120249 -0.902998 1.218755 9 6 0 -0.788551 1.066445 0.684469 10 1 0 -0.380591 2.070396 0.557889 11 1 0 -1.470124 1.117897 1.533815 12 6 0 -1.606947 0.752769 -0.552871 13 1 0 -2.436785 1.447985 -0.664005 14 1 0 -1.000735 0.731749 -1.453253 15 6 0 2.094390 1.194593 -0.419117 16 1 0 2.453995 1.733221 0.457099 17 1 0 1.387946 1.829070 -0.951078 18 1 0 2.936953 1.005751 -1.081920 19 8 0 0.934447 -0.678342 -1.223120 20 1 0 0.515191 -1.516347 -1.025696 21 8 0 -2.174728 -0.578109 -0.489891 22 8 0 -3.105477 -0.669474 0.410928 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9535602 0.9007797 0.8672852 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 502.7090220728 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 = 502.6933247438 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.62D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r010-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.006059 0.000389 0.004645 Ang= -0.88 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) = -462.046549762 A.U. after 15 cycles NFock= 15 Conv=0.47D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000108585 -0.000405077 0.000039828 2 6 -0.000049464 -0.000133853 0.000340333 3 1 0.000231459 0.000207681 0.000445579 4 1 0.000274501 0.000034573 -0.000359741 5 6 -0.000378812 -0.000061586 0.000105554 6 6 0.000097578 -0.000409187 -0.000054425 7 1 0.000271036 0.000123469 0.000414163 8 1 -0.000187460 -0.000574816 0.000082822 9 6 0.000263490 0.000138291 -0.000096919 10 1 0.000188780 0.000601419 -0.000415809 11 1 -0.000175496 -0.000064655 0.000471449 12 6 -0.000117840 0.000898252 0.000284311 13 1 -0.000425099 0.000567710 -0.000010523 14 1 -0.000025604 -0.000252070 -0.000229118 15 6 -0.000300053 0.000150041 0.000144919 16 1 0.000207302 0.000131803 0.000351287 17 1 -0.000580419 0.000338573 -0.000182152 18 1 0.000389674 -0.000044959 -0.000332707 19 8 0.000854236 0.000823545 -0.001009296 20 1 -0.000747239 -0.001132078 0.000448674 21 8 0.002326820 -0.001085264 -0.002533985 22 8 -0.002008803 0.000148188 0.002095755 ------------------------------------------------------------------- Cartesian Forces: Max 0.002533985 RMS 0.000687877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002876257 RMS 0.000426553 Search for a local minimum. Step number 4 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.08D-05 DEPred=-1.44D-04 R= 6.29D-01 TightC=F SS= 1.41D+00 RLast= 1.90D-01 DXNew= 8.4853D-01 5.7056D-01 Trust test= 6.29D-01 RLast= 1.90D-01 DXMaxT set to 5.71D-01 ITU= 1 0 1 0 Eigenvalues --- 0.00241 0.00274 0.00358 0.00374 0.00574 Eigenvalues --- 0.00706 0.00927 0.03130 0.03348 0.04366 Eigenvalues --- 0.04668 0.04844 0.05020 0.05313 0.05493 Eigenvalues --- 0.05542 0.05583 0.05655 0.05987 0.06833 Eigenvalues --- 0.08870 0.09185 0.11698 0.12671 0.12847 Eigenvalues --- 0.13881 0.15592 0.15990 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16016 0.16606 0.16723 Eigenvalues --- 0.21835 0.22350 0.25043 0.26877 0.28555 Eigenvalues --- 0.28914 0.29480 0.29872 0.33017 0.33898 Eigenvalues --- 0.33974 0.34018 0.34066 0.34142 0.34223 Eigenvalues --- 0.34282 0.34354 0.34401 0.34447 0.34811 Eigenvalues --- 0.35897 0.37585 0.39306 0.54468 0.56722 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.39813729D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.59504 0.25242 0.15254 Iteration 1 RMS(Cart)= 0.01496276 RMS(Int)= 0.00005218 Iteration 2 RMS(Cart)= 0.00009369 RMS(Int)= 0.00000152 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06287 0.00041 0.00023 0.00077 0.00100 2.06387 R2 2.05933 0.00055 0.00032 0.00090 0.00122 2.06055 R3 2.05741 0.00043 0.00028 0.00071 0.00099 2.05840 R4 2.88487 0.00060 -0.00090 0.00291 0.00201 2.88688 R5 2.90508 -0.00015 -0.00135 0.00130 -0.00005 2.90502 R6 2.87388 0.00038 -0.00066 0.00199 0.00133 2.87521 R7 2.70063 0.00056 0.00202 -0.00063 0.00139 2.70202 R8 2.06264 0.00051 0.00038 0.00079 0.00118 2.06381 R9 2.06569 0.00061 0.00022 0.00108 0.00130 2.06699 R10 2.88593 0.00070 0.00024 0.00117 0.00142 2.88735 R11 2.06177 0.00067 0.00042 0.00104 0.00145 2.06322 R12 2.06022 0.00047 0.00032 0.00080 0.00113 2.06134 R13 2.86540 0.00041 -0.00088 0.00221 0.00133 2.86673 R14 2.05651 0.00069 -0.00003 0.00149 0.00146 2.05797 R15 2.05157 0.00018 0.00003 0.00071 0.00073 2.05230 R16 2.73689 0.00073 0.00224 -0.00048 0.00176 2.73865 R17 2.05901 0.00042 0.00026 0.00072 0.00099 2.06000 R18 2.05677 0.00066 0.00029 0.00110 0.00140 2.05817 R19 2.05701 0.00051 0.00026 0.00088 0.00114 2.05815 R20 1.80961 0.00141 0.00072 0.00124 0.00196 1.81156 R21 2.45382 0.00288 0.00365 0.00002 0.00367 2.45749 A1 1.88233 -0.00001 0.00019 -0.00001 0.00017 1.88250 A2 1.89229 0.00003 0.00046 -0.00062 -0.00017 1.89213 A3 1.93095 0.00012 0.00006 0.00061 0.00067 1.93162 A4 1.89664 0.00006 0.00020 -0.00032 -0.00013 1.89651 A5 1.94081 0.00002 -0.00059 0.00100 0.00041 1.94122 A6 1.91957 -0.00021 -0.00027 -0.00069 -0.00096 1.91861 A7 1.90327 0.00006 0.00030 0.00026 0.00057 1.90384 A8 1.92362 0.00036 0.00068 0.00056 0.00124 1.92486 A9 1.90575 -0.00017 -0.00073 0.00193 0.00119 1.90695 A10 1.96007 -0.00056 0.00007 -0.00291 -0.00283 1.95724 A11 1.93272 0.00030 0.00014 0.00021 0.00035 1.93307 A12 1.83726 0.00003 -0.00051 0.00007 -0.00044 1.83682 A13 1.88259 0.00008 -0.00054 0.00000 -0.00054 1.88205 A14 1.88241 0.00013 0.00059 0.00089 0.00149 1.88390 A15 2.05971 -0.00050 -0.00082 -0.00215 -0.00296 2.05675 A16 1.84579 -0.00007 0.00088 -0.00030 0.00059 1.84638 A17 1.88078 0.00001 -0.00107 0.00045 -0.00063 1.88015 A18 1.90135 0.00038 0.00111 0.00124 0.00235 1.90370 A19 1.92848 0.00007 0.00092 -0.00048 0.00044 1.92893 A20 1.89252 -0.00037 -0.00073 0.00012 -0.00061 1.89191 A21 2.02319 0.00055 0.00027 -0.00027 0.00001 2.02320 A22 1.85534 0.00016 0.00049 0.00042 0.00091 1.85625 A23 1.87287 -0.00044 -0.00069 -0.00104 -0.00172 1.87114 A24 1.88396 0.00001 -0.00026 0.00136 0.00110 1.88506 A25 1.94201 -0.00014 0.00054 -0.00037 0.00018 1.94218 A26 1.95994 0.00024 0.00037 0.00033 0.00071 1.96065 A27 1.94572 -0.00008 -0.00202 0.00184 -0.00018 1.94555 A28 1.93207 -0.00001 0.00200 -0.00185 0.00016 1.93223 A29 1.86768 0.00029 0.00028 0.00151 0.00179 1.86947 A30 1.81026 -0.00031 -0.00132 -0.00146 -0.00278 1.80748 A31 1.93091 -0.00003 -0.00028 0.00014 -0.00015 1.93076 A32 1.93862 -0.00023 -0.00040 -0.00035 -0.00075 1.93787 A33 1.91931 0.00011 -0.00057 0.00115 0.00058 1.91989 A34 1.89556 0.00009 0.00042 -0.00045 -0.00003 1.89553 A35 1.89648 -0.00003 0.00036 -0.00047 -0.00010 1.89638 A36 1.88172 0.00009 0.00052 -0.00004 0.00047 1.88219 A37 1.90103 -0.00030 -0.00319 0.00237 -0.00082 1.90021 A38 1.95609 -0.00101 -0.00385 0.00122 -0.00263 1.95346 D1 0.97272 0.00031 0.00458 0.00196 0.00654 0.97926 D2 3.13190 -0.00012 0.00533 -0.00114 0.00419 3.13608 D3 -1.14121 0.00001 0.00467 0.00036 0.00503 -1.13617 D4 -1.11864 0.00023 0.00469 0.00092 0.00561 -1.11303 D5 1.04053 -0.00020 0.00544 -0.00218 0.00326 1.04378 D6 3.05061 -0.00007 0.00479 -0.00068 0.00410 3.05472 D7 3.06276 0.00028 0.00501 0.00113 0.00614 3.06890 D8 -1.06125 -0.00015 0.00576 -0.00197 0.00378 -1.05747 D9 0.94883 -0.00001 0.00510 -0.00047 0.00463 0.95346 D10 0.93195 -0.00001 -0.01504 -0.00492 -0.01996 0.91199 D11 -1.05425 -0.00004 -0.01609 -0.00502 -0.02111 -1.07536 D12 3.06665 -0.00030 -0.01750 -0.00586 -0.02336 3.04328 D13 -1.20546 -0.00013 -0.01616 -0.00387 -0.02004 -1.22549 D14 3.09153 -0.00016 -0.01722 -0.00397 -0.02119 3.07035 D15 0.92924 -0.00042 -0.01863 -0.00481 -0.02344 0.90580 D16 3.02934 0.00000 -0.01566 -0.00225 -0.01791 3.01143 D17 1.04315 -0.00004 -0.01672 -0.00234 -0.01906 1.02409 D18 -1.11915 -0.00029 -0.01813 -0.00318 -0.02131 -1.14045 D19 -1.16220 0.00005 0.00438 0.00551 0.00989 -1.15231 D20 3.01442 0.00011 0.00431 0.00623 0.01054 3.02496 D21 0.93285 0.00006 0.00429 0.00576 0.01005 0.94290 D22 0.96364 -0.00001 0.00530 0.00425 0.00955 0.97319 D23 -1.14292 0.00005 0.00523 0.00496 0.01019 -1.13272 D24 3.05869 0.00001 0.00521 0.00450 0.00971 3.06840 D25 3.06809 0.00006 0.00519 0.00293 0.00811 3.07620 D26 0.96153 0.00012 0.00512 0.00364 0.00876 0.97029 D27 -1.12004 0.00008 0.00509 0.00317 0.00827 -1.11178 D28 1.07402 0.00004 -0.01456 0.02156 0.00700 1.08102 D29 -1.02189 -0.00011 -0.01455 0.01987 0.00532 -1.01657 D30 3.13896 0.00039 -0.01441 0.02321 0.00881 -3.13542 D31 -1.06822 0.00018 0.00526 0.00193 0.00718 -1.06104 D32 -3.09515 0.00017 0.00457 0.00163 0.00620 -3.08895 D33 1.06682 0.00007 0.00530 -0.00006 0.00524 1.07206 D34 1.06740 -0.00006 0.00307 0.00076 0.00383 1.07123 D35 -0.95953 -0.00007 0.00238 0.00046 0.00285 -0.95668 D36 -3.08075 -0.00018 0.00311 -0.00122 0.00189 -3.07886 D37 3.06215 0.00006 0.00411 0.00128 0.00539 3.06753 D38 1.03522 0.00005 0.00343 0.00097 0.00440 1.03962 D39 -1.08600 -0.00006 0.00415 -0.00071 0.00344 -1.08256 D40 3.04300 -0.00009 -0.00156 -0.00176 -0.00331 3.03969 D41 -1.06341 -0.00002 0.00179 -0.00422 -0.00243 -1.06584 D42 0.95949 -0.00031 -0.00092 -0.00465 -0.00558 0.95391 D43 -1.07600 0.00004 -0.00069 -0.00341 -0.00409 -1.08009 D44 1.10078 0.00011 0.00266 -0.00587 -0.00321 1.09757 D45 3.12368 -0.00018 -0.00006 -0.00630 -0.00636 3.11732 D46 0.91722 0.00001 -0.00058 -0.00277 -0.00336 0.91386 D47 3.09400 0.00008 0.00276 -0.00524 -0.00248 3.09152 D48 -1.16629 -0.00021 0.00005 -0.00567 -0.00563 -1.17192 D49 1.21261 -0.00006 0.00840 -0.00884 -0.00044 1.21217 D50 -0.91449 -0.00002 0.00877 -0.01049 -0.00172 -0.91621 D51 -2.95786 0.00000 0.00701 -0.00837 -0.00137 -2.95923 Item Value Threshold Converged? Maximum Force 0.002876 0.000450 NO RMS Force 0.000427 0.000300 NO Maximum Displacement 0.052208 0.001800 NO RMS Displacement 0.014971 0.001200 NO Predicted change in Energy=-4.173595D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.065864 -2.033723 0.859308 2 6 0 2.516924 -1.079871 0.577329 3 1 0 2.979918 -0.652799 1.467390 4 1 0 3.293781 -1.271801 -0.161687 5 6 0 1.465348 -0.137337 -0.005416 6 6 0 0.327270 0.037239 1.013166 7 1 0 0.773519 0.327119 1.966877 8 1 0 -0.126482 -0.943455 1.182731 9 6 0 -0.772579 1.046842 0.688255 10 1 0 -0.353712 2.050131 0.588198 11 1 0 -1.464354 1.085407 1.530773 12 6 0 -1.577652 0.769342 -0.567198 13 1 0 -2.402206 1.473054 -0.671544 14 1 0 -0.960530 0.765613 -1.460849 15 6 0 2.101404 1.190868 -0.387846 16 1 0 2.453433 1.717573 0.499277 17 1 0 1.390250 1.828486 -0.911221 18 1 0 2.948362 1.021027 -1.051182 19 8 0 0.969679 -0.683304 -1.230444 20 1 0 0.549936 -1.525466 -1.047236 21 8 0 -2.152421 -0.560862 -0.545590 22 8 0 -3.094979 -0.668165 0.343921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092154 0.000000 3 H 1.764146 1.090395 0.000000 4 H 1.769389 1.089260 1.770752 0.000000 5 C 2.169020 1.527670 2.174576 2.157452 0.000000 6 C 2.708370 2.496493 2.778311 3.448776 1.537273 7 H 2.910402 2.636271 2.465344 3.665930 2.141094 8 H 2.469751 2.715275 3.132927 3.689644 2.143698 9 C 4.192363 3.918679 4.192501 4.757499 2.625219 10 H 4.754547 4.247068 4.380856 4.990167 2.906265 11 H 4.758391 4.631205 4.772518 5.573213 3.526774 12 C 4.813243 4.636279 5.189747 5.297317 3.224518 13 H 5.882571 5.681105 6.169404 6.343378 4.242058 14 H 4.730589 4.433133 5.110148 4.892652 2.969594 15 C 3.457549 2.502094 2.759129 2.745478 1.521495 16 H 3.788411 2.799253 2.614019 3.174809 2.161416 17 H 4.302079 3.455968 3.787031 3.714432 2.165775 18 H 3.709484 2.692946 3.024218 2.483460 2.152850 19 O 2.718882 2.412318 3.364565 2.624885 1.429846 20 H 2.488227 2.589751 3.604123 2.894345 1.962211 21 O 4.683694 4.830435 5.513751 5.505809 3.682311 22 O 5.363272 5.631824 6.177928 6.437102 4.604389 6 7 8 9 10 6 C 0.000000 7 H 1.092123 0.000000 8 H 1.093802 1.743343 0.000000 9 C 1.527918 2.131501 2.150170 0.000000 10 H 2.167041 2.477938 3.060500 1.091810 0.000000 11 H 2.139273 2.402762 2.455059 1.090815 1.747187 12 C 2.581134 3.484982 2.846370 1.517007 2.115039 13 H 3.514235 4.284817 3.802206 2.164807 2.473114 14 H 2.882656 3.866330 3.256542 2.175560 2.493353 15 C 2.537961 2.837967 3.462011 3.072217 2.778235 16 H 2.758292 2.628560 3.768839 3.300417 2.828174 17 H 2.835799 3.304226 3.790616 2.801271 2.310582 18 H 3.478432 3.784194 4.278343 4.107518 3.827573 19 O 2.442469 3.358913 2.663206 3.116132 3.539844 20 H 2.595551 3.544987 2.401881 3.373091 4.034368 21 O 2.989366 3.957540 2.690335 2.451744 3.367212 22 O 3.557706 4.311595 3.096993 2.907465 3.868249 11 12 13 14 15 11 H 0.000000 12 C 2.124668 0.000000 13 H 2.424878 1.089031 0.000000 14 H 3.050559 1.086032 1.789386 0.000000 15 C 4.050537 3.707466 4.521351 3.272250 0.000000 16 H 4.100326 4.276232 5.000784 4.050120 1.090105 17 H 3.829395 3.169950 3.816608 2.637794 1.089136 18 H 5.112993 4.558770 5.383031 3.938591 1.089127 19 O 4.083770 3.006488 4.041269 2.424491 2.345910 20 H 4.185708 3.165946 4.224619 2.775181 3.196924 21 O 2.737686 1.449231 2.053064 2.004455 4.603093 22 O 2.672559 2.280097 2.468992 3.141462 5.567215 16 17 18 19 20 16 H 0.000000 17 H 1.769792 0.000000 18 H 1.770326 1.760480 0.000000 19 O 3.310237 2.566685 2.617644 0.000000 20 H 4.065994 3.460292 3.498155 0.958639 0.000000 21 O 5.243750 4.288728 5.364325 3.198676 2.912875 22 O 6.041586 5.284499 6.428192 4.358934 3.994457 21 22 21 O 0.000000 22 O 1.300446 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 2.072622 -1.998048 0.878602 2 6 0 2.513810 -1.047086 0.572293 3 1 0 2.986669 -0.600508 1.447470 4 1 0 3.281342 -1.248435 -0.173925 5 6 0 1.448372 -0.121950 -0.013149 6 6 0 0.323706 0.065232 1.018014 7 1 0 0.781559 0.375753 1.959651 8 1 0 -0.121593 -0.914714 1.212486 9 6 0 -0.786779 1.062028 0.689755 10 1 0 -0.375521 2.065678 0.564841 11 1 0 -1.466841 1.112505 1.541133 12 6 0 -1.607740 0.756060 -0.548678 13 1 0 -2.437980 1.452822 -0.654569 14 1 0 -1.003256 0.739006 -1.450773 15 6 0 2.070824 1.202471 -0.429573 16 1 0 2.432080 1.747956 0.442361 17 1 0 1.348474 1.825871 -0.954740 18 1 0 2.909379 1.025051 -1.101545 19 8 0 0.938852 -0.693942 -1.220492 20 1 0 0.526901 -1.534926 -1.015478 21 8 0 -2.173983 -0.576842 -0.493807 22 8 0 -3.103243 -0.672783 0.410865 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9493628 0.9012055 0.8678097 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 502.5695216752 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 = 502.5538039861 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.62D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r010-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000697 -0.000561 -0.001652 Ang= 0.22 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.046597617 A.U. after 14 cycles NFock= 14 Conv=0.44D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000053989 -0.000049082 -0.000045164 2 6 -0.000050296 0.000011991 -0.000024027 3 1 0.000010528 0.000092595 0.000054499 4 1 0.000052790 -0.000001239 -0.000107232 5 6 -0.000195259 0.000037044 0.000047004 6 6 0.000062387 -0.000124499 0.000041000 7 1 0.000028423 0.000031452 0.000075255 8 1 -0.000038632 -0.000100646 0.000020908 9 6 -0.000098438 0.000039471 0.000042358 10 1 -0.000009227 0.000064847 -0.000098168 11 1 -0.000025609 -0.000035529 0.000043204 12 6 0.000052963 0.000248903 0.000228902 13 1 -0.000079218 0.000088847 0.000005468 14 1 0.000049305 -0.000071988 -0.000063794 15 6 -0.000049838 0.000012829 -0.000023372 16 1 0.000059553 -0.000001232 0.000087772 17 1 -0.000047269 0.000012519 -0.000051869 18 1 0.000078795 -0.000031670 -0.000065234 19 8 0.000475794 0.000171129 -0.000223213 20 1 -0.000301288 -0.000155143 0.000205292 21 8 0.000889875 -0.000287217 -0.001009502 22 8 -0.000811349 0.000046618 0.000859911 ------------------------------------------------------------------- Cartesian Forces: Max 0.001009502 RMS 0.000248617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001171195 RMS 0.000134518 Search for a local minimum. Step number 5 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.79D-05 DEPred=-4.17D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 7.48D-02 DXNew= 9.5957D-01 2.2429D-01 Trust test= 1.15D+00 RLast= 7.48D-02 DXMaxT set to 5.71D-01 ITU= 1 1 0 1 0 Eigenvalues --- 0.00242 0.00275 0.00352 0.00381 0.00531 Eigenvalues --- 0.00700 0.00893 0.03170 0.03381 0.04479 Eigenvalues --- 0.04673 0.04872 0.04975 0.05331 0.05481 Eigenvalues --- 0.05556 0.05586 0.05652 0.06018 0.07084 Eigenvalues --- 0.08875 0.09164 0.11706 0.12599 0.12819 Eigenvalues --- 0.13869 0.15907 0.15990 0.15996 0.16000 Eigenvalues --- 0.16000 0.16013 0.16169 0.16581 0.16787 Eigenvalues --- 0.21978 0.22738 0.24681 0.26397 0.28460 Eigenvalues --- 0.29115 0.29515 0.30376 0.33174 0.33862 Eigenvalues --- 0.33971 0.34019 0.34068 0.34150 0.34229 Eigenvalues --- 0.34290 0.34353 0.34375 0.34451 0.34868 Eigenvalues --- 0.35205 0.37596 0.40308 0.52568 0.55625 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.87185466D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.17521 -0.14143 -0.04506 0.01129 Iteration 1 RMS(Cart)= 0.00729001 RMS(Int)= 0.00003529 Iteration 2 RMS(Cart)= 0.00003710 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06387 0.00005 0.00018 0.00016 0.00034 2.06421 R2 2.06055 0.00009 0.00022 0.00026 0.00048 2.06103 R3 2.05840 0.00011 0.00017 0.00035 0.00052 2.05892 R4 2.88688 -0.00011 0.00040 -0.00024 0.00016 2.88704 R5 2.90502 0.00006 -0.00006 0.00074 0.00068 2.90570 R6 2.87521 0.00002 0.00024 0.00030 0.00054 2.87575 R7 2.70202 -0.00005 0.00017 -0.00053 -0.00036 2.70166 R8 2.06381 0.00009 0.00021 0.00024 0.00045 2.06426 R9 2.06699 0.00011 0.00023 0.00037 0.00060 2.06759 R10 2.88735 0.00009 0.00015 0.00058 0.00072 2.88807 R11 2.06322 0.00007 0.00026 0.00016 0.00042 2.06364 R12 2.06134 0.00005 0.00020 0.00011 0.00031 2.06165 R13 2.86673 -0.00007 0.00024 -0.00001 0.00023 2.86696 R14 2.05797 0.00012 0.00027 0.00044 0.00071 2.05868 R15 2.05230 0.00008 0.00016 0.00025 0.00040 2.05271 R16 2.73865 0.00019 0.00023 0.00023 0.00047 2.73912 R17 2.06000 0.00009 0.00017 0.00028 0.00045 2.06045 R18 2.05817 0.00006 0.00025 0.00017 0.00042 2.05859 R19 2.05815 0.00011 0.00020 0.00034 0.00054 2.05870 R20 1.81156 0.00031 0.00033 0.00059 0.00093 1.81249 R21 2.45749 0.00117 0.00056 0.00166 0.00222 2.45970 A1 1.88250 0.00007 0.00003 0.00072 0.00074 1.88325 A2 1.89213 0.00003 -0.00004 -0.00003 -0.00007 1.89205 A3 1.93162 -0.00004 0.00012 -0.00029 -0.00017 1.93145 A4 1.89651 0.00005 -0.00003 0.00032 0.00030 1.89681 A5 1.94122 -0.00007 0.00011 -0.00035 -0.00024 1.94098 A6 1.91861 -0.00004 -0.00019 -0.00033 -0.00052 1.91808 A7 1.90384 -0.00003 0.00015 -0.00040 -0.00025 1.90359 A8 1.92486 -0.00003 0.00026 -0.00067 -0.00041 1.92445 A9 1.90695 -0.00003 0.00036 -0.00103 -0.00067 1.90628 A10 1.95724 0.00008 -0.00055 0.00119 0.00064 1.95788 A11 1.93307 0.00003 -0.00007 0.00078 0.00070 1.93377 A12 1.83682 -0.00002 -0.00012 0.00009 -0.00004 1.83679 A13 1.88205 0.00003 0.00007 0.00032 0.00039 1.88244 A14 1.88390 0.00000 0.00023 -0.00039 -0.00017 1.88374 A15 2.05675 -0.00004 -0.00078 0.00044 -0.00035 2.05640 A16 1.84638 -0.00001 0.00015 -0.00027 -0.00012 1.84626 A17 1.88015 0.00001 0.00008 0.00015 0.00023 1.88037 A18 1.90370 0.00001 0.00035 -0.00030 0.00004 1.90374 A19 1.92893 0.00010 0.00004 0.00057 0.00061 1.92953 A20 1.89191 -0.00001 0.00000 -0.00005 -0.00004 1.89187 A21 2.02320 -0.00011 -0.00023 -0.00034 -0.00057 2.02263 A22 1.85625 0.00001 0.00022 0.00047 0.00068 1.85694 A23 1.87114 -0.00006 -0.00030 -0.00093 -0.00123 1.86991 A24 1.88506 0.00007 0.00033 0.00035 0.00068 1.88574 A25 1.94218 -0.00002 0.00003 0.00000 0.00003 1.94221 A26 1.96065 0.00002 0.00014 -0.00018 -0.00004 1.96061 A27 1.94555 0.00001 0.00001 0.00043 0.00044 1.94598 A28 1.93223 0.00002 -0.00002 -0.00008 -0.00010 1.93213 A29 1.86947 0.00004 0.00034 0.00061 0.00095 1.87042 A30 1.80748 -0.00007 -0.00052 -0.00078 -0.00130 1.80618 A31 1.93076 -0.00003 -0.00003 -0.00014 -0.00017 1.93059 A32 1.93787 -0.00001 -0.00014 0.00011 -0.00002 1.93784 A33 1.91989 -0.00002 0.00012 -0.00019 -0.00006 1.91983 A34 1.89553 0.00005 -0.00002 0.00053 0.00052 1.89605 A35 1.89638 0.00001 -0.00002 -0.00019 -0.00021 1.89617 A36 1.88219 0.00001 0.00009 -0.00013 -0.00004 1.88215 A37 1.90021 -0.00022 -0.00009 -0.00093 -0.00102 1.89919 A38 1.95346 -0.00039 -0.00049 -0.00087 -0.00136 1.95210 D1 0.97926 -0.00001 0.00087 0.00151 0.00238 0.98165 D2 3.13608 0.00006 0.00045 0.00229 0.00275 3.13883 D3 -1.13617 0.00000 0.00066 0.00144 0.00209 -1.13408 D4 -1.11303 -0.00003 0.00069 0.00103 0.00172 -1.11131 D5 1.04378 0.00004 0.00027 0.00182 0.00209 1.04587 D6 3.05472 -0.00002 0.00047 0.00096 0.00143 3.05615 D7 3.06890 -0.00002 0.00077 0.00108 0.00185 3.07075 D8 -1.05747 0.00004 0.00035 0.00186 0.00221 -1.05526 D9 0.95346 -0.00002 0.00056 0.00100 0.00156 0.95502 D10 0.91199 0.00002 -0.00105 0.00145 0.00040 0.91239 D11 -1.07536 0.00001 -0.00137 0.00180 0.00043 -1.07493 D12 3.04328 0.00003 -0.00145 0.00222 0.00077 3.04405 D13 -1.22549 0.00002 -0.00111 0.00178 0.00066 -1.22483 D14 3.07035 0.00001 -0.00144 0.00213 0.00069 3.07104 D15 0.90580 0.00003 -0.00151 0.00255 0.00104 0.90684 D16 3.01143 -0.00002 -0.00056 0.00041 -0.00016 3.01128 D17 1.02409 -0.00003 -0.00088 0.00076 -0.00013 1.02396 D18 -1.14045 -0.00001 -0.00096 0.00118 0.00022 -1.14024 D19 -1.15231 0.00000 0.00175 0.00014 0.00189 -1.15042 D20 3.02496 -0.00003 0.00188 -0.00051 0.00137 3.02633 D21 0.94290 -0.00002 0.00178 -0.00030 0.00148 0.94438 D22 0.97319 0.00000 0.00174 -0.00002 0.00172 0.97492 D23 -1.13272 -0.00003 0.00187 -0.00067 0.00120 -1.13152 D24 3.06840 -0.00002 0.00177 -0.00046 0.00131 3.06971 D25 3.07620 0.00006 0.00127 0.00164 0.00291 3.07911 D26 0.97029 0.00003 0.00140 0.00099 0.00239 0.97267 D27 -1.11178 0.00004 0.00130 0.00120 0.00250 -1.10928 D28 1.08102 0.00013 0.00187 0.01730 0.01917 1.10019 D29 -1.01657 0.00017 0.00151 0.01796 0.01947 -0.99710 D30 -3.13542 0.00007 0.00228 0.01606 0.01834 -3.11708 D31 -1.06104 0.00002 0.00115 -0.00743 -0.00627 -1.06731 D32 -3.08895 -0.00004 0.00087 -0.00828 -0.00741 -3.09636 D33 1.07206 -0.00006 0.00060 -0.00847 -0.00787 1.06419 D34 1.07123 0.00004 0.00075 -0.00657 -0.00582 1.06541 D35 -0.95668 -0.00002 0.00047 -0.00742 -0.00695 -0.96363 D36 -3.07886 -0.00004 0.00020 -0.00761 -0.00741 -3.08627 D37 3.06753 0.00004 0.00115 -0.00696 -0.00582 3.06172 D38 1.03962 -0.00002 0.00086 -0.00782 -0.00695 1.03267 D39 -1.08256 -0.00003 0.00059 -0.00800 -0.00741 -1.08997 D40 3.03969 -0.00002 0.00005 -0.00412 -0.00407 3.03562 D41 -1.06584 0.00001 0.00015 -0.00436 -0.00421 -1.07005 D42 0.95391 -0.00006 -0.00041 -0.00518 -0.00558 0.94833 D43 -1.08009 0.00000 -0.00031 -0.00434 -0.00465 -1.08474 D44 1.09757 0.00002 -0.00021 -0.00459 -0.00479 1.09277 D45 3.11732 -0.00005 -0.00077 -0.00540 -0.00617 3.11115 D46 0.91386 0.00001 -0.00005 -0.00409 -0.00414 0.90972 D47 3.09152 0.00003 0.00005 -0.00434 -0.00429 3.08723 D48 -1.17192 -0.00003 -0.00051 -0.00515 -0.00566 -1.17757 D49 1.21217 -0.00001 -0.00028 -0.00426 -0.00455 1.20762 D50 -0.91621 -0.00002 -0.00055 -0.00493 -0.00547 -0.92168 D51 -2.95923 -0.00002 -0.00043 -0.00473 -0.00515 -2.96438 Item Value Threshold Converged? Maximum Force 0.001171 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.034977 0.001800 NO RMS Displacement 0.007291 0.001200 NO Predicted change in Energy=-7.144468D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.065112 -2.034166 0.859838 2 6 0 2.515810 -1.080013 0.577611 3 1 0 2.979494 -0.652095 1.467215 4 1 0 3.292013 -1.271733 -0.162549 5 6 0 1.463419 -0.137943 -0.004637 6 6 0 0.327367 0.038630 1.016404 7 1 0 0.775481 0.330313 1.968961 8 1 0 -0.126066 -0.942082 1.188745 9 6 0 -0.773436 1.047718 0.691321 10 1 0 -0.356239 2.052235 0.594225 11 1 0 -1.467760 1.082598 1.532114 12 6 0 -1.573650 0.772348 -0.567847 13 1 0 -2.401984 1.472383 -0.670907 14 1 0 -0.953955 0.776680 -1.459973 15 6 0 2.100046 1.189204 -0.390903 16 1 0 2.456144 1.716313 0.494650 17 1 0 1.387839 1.827189 -0.912860 18 1 0 2.944752 1.017324 -1.057052 19 8 0 0.966002 -0.686229 -1.227699 20 1 0 0.531427 -1.520113 -1.038731 21 8 0 -2.139992 -0.561857 -0.556126 22 8 0 -3.081050 -0.680787 0.335210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092332 0.000000 3 H 1.764971 1.090648 0.000000 4 H 1.769708 1.089534 1.771370 0.000000 5 C 2.169104 1.527755 2.174669 2.157353 0.000000 6 C 2.709382 2.496634 2.777429 3.449073 1.537633 7 H 2.912741 2.636972 2.464660 3.666445 2.141871 8 H 2.470240 2.715146 3.131476 3.690247 2.144122 9 C 4.193299 3.919095 4.192358 4.757817 2.625580 10 H 4.757327 4.249696 4.382081 4.993116 2.909754 11 H 4.758923 4.632147 4.774038 5.574064 3.527482 12 C 4.812006 4.633250 5.186680 5.293129 3.220190 13 H 5.881667 5.679631 6.168085 6.341151 4.240094 14 H 4.732562 4.431515 5.107039 4.889534 2.966182 15 C 3.457700 2.502044 2.759785 2.743928 1.521781 16 H 3.788451 2.798192 2.613261 3.171593 2.161725 17 H 4.302467 3.456247 3.787476 3.713780 2.166178 18 H 3.709424 2.693499 3.026564 2.482037 2.153269 19 O 2.717128 2.411662 3.364205 2.624439 1.429658 20 H 2.494195 2.596927 3.609191 2.906927 1.961722 21 O 4.674991 4.819786 5.505560 5.492313 3.669934 22 O 5.346948 5.616314 6.165424 6.419728 4.589376 6 7 8 9 10 6 C 0.000000 7 H 1.092360 0.000000 8 H 1.094120 1.743707 0.000000 9 C 1.528301 2.132176 2.150773 0.000000 10 H 2.167984 2.477035 3.061432 1.092033 0.000000 11 H 2.139698 2.406012 2.453033 1.090979 1.747945 12 C 2.581097 3.485571 2.849630 1.517128 2.114382 13 H 3.514544 4.285966 3.803650 2.165219 2.474239 14 H 2.884258 3.866236 3.264238 2.175802 2.490790 15 C 2.539040 2.839212 3.463127 3.073781 2.783637 16 H 2.760170 2.630440 3.770496 3.303920 2.834124 17 H 2.836477 3.304620 3.791770 2.802157 2.315979 18 H 3.479621 3.786090 4.279345 4.108851 3.833314 19 O 2.443209 3.359805 2.664071 3.116867 3.544984 20 H 2.587451 3.539753 2.393338 3.359986 4.026930 21 O 2.986854 3.958789 2.691662 2.452413 3.367277 22 O 3.549492 4.308630 3.086864 2.905103 3.867957 11 12 13 14 15 11 H 0.000000 12 C 2.125396 0.000000 13 H 2.424461 1.089406 0.000000 14 H 3.051257 1.086246 1.789809 0.000000 15 C 4.054454 3.701503 4.519609 3.261903 0.000000 16 H 4.107913 4.273080 5.001942 4.041316 1.090345 17 H 3.832331 3.162617 3.814077 2.624291 1.089359 18 H 5.116473 4.551405 5.379941 3.926852 1.089415 19 O 4.082709 3.002114 4.038930 2.424931 2.345961 20 H 4.168944 3.147771 4.206569 2.767501 3.196975 21 O 2.741692 1.449477 2.054251 2.003823 4.590364 22 O 2.672978 2.280212 2.471749 3.141882 5.555886 16 17 18 19 20 16 H 0.000000 17 H 1.770495 0.000000 18 H 1.770621 1.760866 0.000000 19 O 3.310470 2.567945 2.616613 0.000000 20 H 4.065741 3.457415 3.501866 0.959129 0.000000 21 O 5.236282 4.275558 5.347837 3.180201 2.878826 22 O 6.035895 5.274333 6.413444 4.338358 3.955018 21 22 21 O 0.000000 22 O 1.301620 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 2.069782 -1.996211 0.882489 2 6 0 2.510806 -1.046176 0.572455 3 1 0 2.986241 -0.596654 1.445039 4 1 0 3.276184 -1.250065 -0.175682 5 6 0 1.444255 -0.122321 -0.013204 6 6 0 0.323617 0.070733 1.021791 7 1 0 0.785215 0.385348 1.960510 8 1 0 -0.121743 -0.908262 1.222599 9 6 0 -0.787618 1.066947 0.692523 10 1 0 -0.377424 2.071197 0.566995 11 1 0 -1.468689 1.116640 1.543351 12 6 0 -1.606222 0.760191 -0.547423 13 1 0 -2.439839 1.453637 -0.652397 14 1 0 -1.000794 0.748206 -1.449223 15 6 0 2.067525 1.199284 -0.438305 16 1 0 2.434791 1.747343 0.429796 17 1 0 1.343703 1.822155 -0.962534 18 1 0 2.902465 1.017187 -1.113983 19 8 0 0.930448 -0.699616 -1.215974 20 1 0 0.503417 -1.531362 -1.002034 21 8 0 -2.165122 -0.576276 -0.497701 22 8 0 -3.091263 -0.680495 0.410932 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9406642 0.9053072 0.8712513 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 502.8136487551 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 = 502.7979065425 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.62D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r010-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001105 -0.000355 -0.000083 Ang= 0.13 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.046606387 A.U. after 14 cycles NFock= 14 Conv=0.52D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000023808 0.000081284 -0.000048781 2 6 0.000054018 -0.000003561 0.000001742 3 1 -0.000025465 -0.000020730 -0.000057493 4 1 -0.000068544 0.000002801 0.000048080 5 6 -0.000006205 0.000103892 0.000154152 6 6 0.000072803 -0.000025087 -0.000065628 7 1 -0.000033140 -0.000014065 -0.000093186 8 1 0.000025616 0.000084343 -0.000014431 9 6 -0.000059734 -0.000014746 -0.000002137 10 1 0.000010807 -0.000081166 -0.000003591 11 1 0.000070034 -0.000010779 -0.000065032 12 6 0.000046805 0.000162361 0.000017340 13 1 0.000057872 -0.000148465 0.000026201 14 1 -0.000018577 0.000024296 0.000053501 15 6 -0.000071979 0.000033126 0.000037971 16 1 -0.000007068 -0.000042958 -0.000055999 17 1 0.000048173 -0.000034790 0.000052505 18 1 -0.000077129 -0.000021285 0.000045175 19 8 0.000105524 -0.000256830 -0.000035624 20 1 -0.000064397 0.000197997 -0.000015515 21 8 0.000044548 0.000003951 -0.000096826 22 8 -0.000127769 -0.000019589 0.000117575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000256830 RMS 0.000073496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000173167 RMS 0.000051334 Search for a local minimum. Step number 6 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -8.77D-06 DEPred=-7.14D-06 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 4.36D-02 DXNew= 9.5957D-01 1.3088D-01 Trust test= 1.23D+00 RLast= 4.36D-02 DXMaxT set to 5.71D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00251 0.00271 0.00285 0.00381 0.00417 Eigenvalues --- 0.00668 0.00842 0.03170 0.03388 0.04491 Eigenvalues --- 0.04676 0.04870 0.05119 0.05332 0.05484 Eigenvalues --- 0.05555 0.05587 0.05653 0.06030 0.07195 Eigenvalues --- 0.08909 0.09163 0.11708 0.12653 0.12877 Eigenvalues --- 0.14041 0.15929 0.15991 0.15998 0.16000 Eigenvalues --- 0.16011 0.16036 0.16365 0.16630 0.16819 Eigenvalues --- 0.22013 0.22802 0.24561 0.27628 0.28343 Eigenvalues --- 0.29168 0.29587 0.30699 0.32727 0.33885 Eigenvalues --- 0.33981 0.34012 0.34067 0.34144 0.34232 Eigenvalues --- 0.34290 0.34354 0.34429 0.34459 0.34865 Eigenvalues --- 0.37580 0.39099 0.40874 0.53023 0.55994 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-8.44052538D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19143 0.00661 -0.10113 -0.06055 -0.03636 Iteration 1 RMS(Cart)= 0.00498078 RMS(Int)= 0.00004305 Iteration 2 RMS(Cart)= 0.00004238 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06421 -0.00009 0.00021 -0.00033 -0.00013 2.06408 R2 2.06103 -0.00006 0.00026 -0.00020 0.00006 2.06109 R3 2.05892 -0.00008 0.00023 -0.00024 -0.00001 2.05891 R4 2.88704 -0.00007 0.00064 -0.00053 0.00012 2.88715 R5 2.90570 -0.00017 0.00044 -0.00070 -0.00026 2.90545 R6 2.87575 -0.00012 0.00052 -0.00059 -0.00006 2.87569 R7 2.70166 0.00005 -0.00027 -0.00022 -0.00049 2.70117 R8 2.06426 -0.00010 0.00023 -0.00033 -0.00010 2.06416 R9 2.06759 -0.00009 0.00032 -0.00024 0.00008 2.06766 R10 2.88807 -0.00008 0.00036 -0.00031 0.00005 2.88812 R11 2.06364 -0.00007 0.00027 -0.00025 0.00002 2.06367 R12 2.06165 -0.00010 0.00021 -0.00036 -0.00015 2.06150 R13 2.86696 -0.00009 0.00052 -0.00055 -0.00003 2.86692 R14 2.05868 -0.00014 0.00043 -0.00040 0.00004 2.05871 R15 2.05271 -0.00005 0.00022 -0.00017 0.00004 2.05275 R16 2.73912 0.00005 -0.00010 0.00000 -0.00009 2.73902 R17 2.06045 -0.00007 0.00022 -0.00021 0.00001 2.06046 R18 2.05859 -0.00008 0.00029 -0.00026 0.00003 2.05862 R19 2.05870 -0.00008 0.00027 -0.00024 0.00003 2.05872 R20 1.81249 -0.00015 0.00039 -0.00024 0.00015 1.81264 R21 2.45970 0.00017 0.00028 0.00057 0.00084 2.46055 A1 1.88325 0.00002 0.00013 0.00043 0.00056 1.88381 A2 1.89205 0.00000 -0.00016 -0.00009 -0.00024 1.89181 A3 1.93145 -0.00003 0.00009 -0.00038 -0.00030 1.93115 A4 1.89681 0.00000 -0.00001 0.00025 0.00024 1.89705 A5 1.94098 0.00000 0.00018 -0.00006 0.00012 1.94109 A6 1.91808 0.00000 -0.00022 -0.00014 -0.00036 1.91772 A7 1.90359 0.00001 -0.00001 -0.00016 -0.00017 1.90342 A8 1.92445 0.00001 0.00001 -0.00018 -0.00018 1.92427 A9 1.90628 -0.00003 0.00028 -0.00049 -0.00020 1.90607 A10 1.95788 -0.00003 -0.00046 -0.00004 -0.00050 1.95738 A11 1.93377 0.00002 0.00017 0.00058 0.00075 1.93452 A12 1.83679 0.00002 0.00003 0.00029 0.00032 1.83711 A13 1.88244 -0.00005 0.00010 -0.00056 -0.00046 1.88198 A14 1.88374 0.00000 0.00012 0.00032 0.00044 1.88418 A15 2.05640 0.00010 -0.00046 0.00055 0.00009 2.05649 A16 1.84626 0.00002 -0.00012 -0.00001 -0.00013 1.84613 A17 1.88037 -0.00002 0.00018 -0.00038 -0.00020 1.88017 A18 1.90374 -0.00005 0.00021 0.00001 0.00021 1.90396 A19 1.92953 -0.00005 -0.00002 -0.00013 -0.00015 1.92938 A20 1.89187 -0.00002 0.00004 -0.00030 -0.00025 1.89161 A21 2.02263 0.00008 -0.00018 0.00033 0.00015 2.02278 A22 1.85694 0.00002 0.00019 0.00032 0.00052 1.85745 A23 1.86991 0.00000 -0.00041 -0.00009 -0.00050 1.86940 A24 1.88574 -0.00004 0.00041 -0.00012 0.00030 1.88603 A25 1.94221 0.00003 -0.00009 0.00006 -0.00003 1.94218 A26 1.96061 -0.00003 0.00004 -0.00001 0.00004 1.96064 A27 1.94598 0.00003 0.00053 0.00015 0.00068 1.94666 A28 1.93213 0.00001 -0.00047 0.00019 -0.00028 1.93185 A29 1.87042 -0.00007 0.00047 -0.00066 -0.00019 1.87022 A30 1.80618 0.00003 -0.00048 0.00025 -0.00023 1.80595 A31 1.93059 0.00000 0.00001 -0.00006 -0.00005 1.93054 A32 1.93784 0.00002 -0.00006 0.00014 0.00008 1.93792 A33 1.91983 -0.00006 0.00024 -0.00051 -0.00027 1.91956 A34 1.89605 0.00000 -0.00001 0.00027 0.00027 1.89631 A35 1.89617 0.00002 -0.00015 0.00002 -0.00013 1.89604 A36 1.88215 0.00002 -0.00004 0.00015 0.00011 1.88226 A37 1.89919 0.00001 0.00040 -0.00036 0.00004 1.89923 A38 1.95210 0.00001 0.00014 -0.00039 -0.00025 1.95185 D1 0.98165 0.00002 0.00066 0.00079 0.00144 0.98309 D2 3.13883 -0.00001 0.00008 0.00051 0.00059 3.13942 D3 -1.13408 0.00000 0.00028 0.00048 0.00075 -1.13333 D4 -1.11131 0.00002 0.00032 0.00054 0.00086 -1.11046 D5 1.04587 -0.00001 -0.00026 0.00026 0.00000 1.04587 D6 3.05615 0.00000 -0.00006 0.00022 0.00017 3.05631 D7 3.07075 0.00000 0.00037 0.00035 0.00072 3.07147 D8 -1.05526 -0.00002 -0.00020 0.00007 -0.00013 -1.05539 D9 0.95502 -0.00001 -0.00001 0.00004 0.00003 0.95505 D10 0.91239 0.00001 -0.00027 0.00151 0.00124 0.91362 D11 -1.07493 0.00001 -0.00024 0.00164 0.00139 -1.07354 D12 3.04405 0.00000 -0.00028 0.00094 0.00066 3.04471 D13 -1.22483 0.00001 0.00003 0.00188 0.00192 -1.22291 D14 3.07104 0.00002 0.00006 0.00201 0.00207 3.07311 D15 0.90684 0.00001 0.00002 0.00131 0.00133 0.90817 D16 3.01128 0.00000 0.00018 0.00117 0.00135 3.01262 D17 1.02396 0.00000 0.00021 0.00129 0.00150 1.02546 D18 -1.14024 -0.00001 0.00017 0.00060 0.00076 -1.13947 D19 -1.15042 0.00001 0.00128 0.00344 0.00471 -1.14570 D20 3.02633 0.00000 0.00132 0.00304 0.00436 3.03069 D21 0.94438 0.00000 0.00125 0.00309 0.00434 0.94872 D22 0.97492 0.00001 0.00096 0.00307 0.00403 0.97894 D23 -1.13152 0.00000 0.00100 0.00267 0.00367 -1.12785 D24 3.06971 0.00000 0.00093 0.00273 0.00366 3.07337 D25 3.07911 0.00003 0.00092 0.00394 0.00486 3.08397 D26 0.97267 0.00002 0.00097 0.00354 0.00451 0.97718 D27 -1.10928 0.00002 0.00090 0.00360 0.00449 -1.10478 D28 1.10019 0.00008 0.00854 0.01421 0.02275 1.12294 D29 -0.99710 0.00008 0.00826 0.01436 0.02262 -0.97448 D30 -3.11708 0.00009 0.00870 0.01391 0.02261 -3.09447 D31 -1.06731 0.00002 -0.00103 0.00580 0.00476 -1.06255 D32 -3.09636 0.00004 -0.00128 0.00566 0.00438 -3.09198 D33 1.06419 0.00004 -0.00174 0.00581 0.00408 1.06827 D34 1.06541 0.00000 -0.00109 0.00514 0.00405 1.06946 D35 -0.96363 0.00002 -0.00134 0.00500 0.00366 -0.95997 D36 -3.08627 0.00002 -0.00179 0.00515 0.00336 -3.08290 D37 3.06172 -0.00001 -0.00103 0.00493 0.00390 3.06562 D38 1.03267 0.00000 -0.00128 0.00479 0.00352 1.03618 D39 -1.08997 0.00001 -0.00173 0.00495 0.00322 -1.08675 D40 3.03562 -0.00002 -0.00106 -0.00224 -0.00330 3.03233 D41 -1.07005 0.00000 -0.00171 -0.00195 -0.00366 -1.07370 D42 0.94833 0.00003 -0.00195 -0.00154 -0.00349 0.94484 D43 -1.08474 -0.00003 -0.00153 -0.00226 -0.00379 -1.08853 D44 1.09277 -0.00001 -0.00219 -0.00196 -0.00415 1.08862 D45 3.11115 0.00002 -0.00242 -0.00156 -0.00398 3.10717 D46 0.90972 -0.00002 -0.00132 -0.00199 -0.00330 0.90642 D47 3.08723 0.00000 -0.00197 -0.00169 -0.00366 3.08357 D48 -1.17757 0.00003 -0.00221 -0.00129 -0.00349 -1.18107 D49 1.20762 0.00000 -0.00296 -0.00148 -0.00444 1.20318 D50 -0.92168 0.00000 -0.00349 -0.00121 -0.00469 -0.92638 D51 -2.96438 0.00001 -0.00293 -0.00126 -0.00419 -2.96857 Item Value Threshold Converged? Maximum Force 0.000173 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.028015 0.001800 NO RMS Displacement 0.004985 0.001200 NO Predicted change in Energy=-3.886157D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.064002 -2.034995 0.858201 2 6 0 2.515658 -1.080633 0.578480 3 1 0 2.977788 -0.653814 1.469458 4 1 0 3.293001 -1.271695 -0.160641 5 6 0 1.464623 -0.137666 -0.004926 6 6 0 0.327429 0.038993 1.014620 7 1 0 0.774777 0.331186 1.967319 8 1 0 -0.126140 -0.941643 1.187295 9 6 0 -0.772962 1.048166 0.688292 10 1 0 -0.354736 2.051854 0.587005 11 1 0 -1.465600 1.086145 1.530234 12 6 0 -1.575464 0.770092 -0.568803 13 1 0 -2.405242 1.468606 -0.670742 14 1 0 -0.957825 0.774907 -1.462379 15 6 0 2.102589 1.189574 -0.388523 16 1 0 2.461361 1.713405 0.497901 17 1 0 1.390492 1.830206 -0.907413 18 1 0 2.945826 1.018012 -1.056637 19 8 0 0.969578 -0.684841 -1.229144 20 1 0 0.516602 -1.508699 -1.039005 21 8 0 -2.139639 -0.564962 -0.555433 22 8 0 -3.075342 -0.686278 0.341851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092265 0.000000 3 H 1.765305 1.090679 0.000000 4 H 1.769493 1.089526 1.771542 0.000000 5 C 2.168894 1.527816 2.174830 2.157136 0.000000 6 C 2.709535 2.496422 2.776916 3.448733 1.537496 7 H 2.913942 2.636811 2.464010 3.665910 2.141369 8 H 2.469908 2.714603 3.129989 3.690040 2.144364 9 C 4.193223 3.919038 4.192264 4.757573 2.625554 10 H 4.756698 4.248730 4.382360 4.991086 2.907653 11 H 4.759331 4.631541 4.772300 5.573397 3.527129 12 C 4.811504 4.634513 5.187882 5.295040 3.222438 13 H 5.881074 5.681059 6.169452 6.343456 4.242556 14 H 4.734140 4.435450 5.111356 4.894142 2.970726 15 C 3.457406 2.501911 2.759736 2.743512 1.521747 16 H 3.786583 2.795726 2.610430 3.167984 2.161663 17 H 4.302416 3.456422 3.786737 3.714701 2.166217 18 H 3.710130 2.694988 3.029386 2.483163 2.153055 19 O 2.716190 2.411331 3.363974 2.623813 1.429398 20 H 2.504162 2.606860 3.616718 2.921659 1.961579 21 O 4.672254 4.819073 5.504193 5.492624 3.671014 22 O 5.338400 5.609883 6.157348 6.414906 4.586122 6 7 8 9 10 6 C 0.000000 7 H 1.092307 0.000000 8 H 1.094161 1.743612 0.000000 9 C 1.528326 2.132010 2.150982 0.000000 10 H 2.167906 2.478259 3.061639 1.092045 0.000000 11 H 2.139471 2.404224 2.454319 1.090897 1.748226 12 C 2.581227 3.485425 2.848589 1.517110 2.113997 13 H 3.514503 4.285512 3.802093 2.165198 2.475214 14 H 2.885996 3.868026 3.264815 2.175828 2.488832 15 C 2.538472 2.837236 3.463022 3.073812 2.780940 16 H 2.761217 2.629502 3.770902 3.307512 2.837761 17 H 2.834212 3.300038 3.790926 2.799713 2.308296 18 H 3.479164 3.785432 4.279305 4.107927 3.829372 19 O 2.443515 3.359707 2.665656 3.117100 3.541427 20 H 2.578470 3.534093 2.385599 3.344262 4.010072 21 O 2.986009 3.957421 2.689455 2.452925 3.367310 22 O 3.543654 4.301256 3.078601 2.903321 3.867709 11 12 13 14 15 11 H 0.000000 12 C 2.125539 0.000000 13 H 2.423530 1.089425 0.000000 14 H 3.051300 1.086268 1.789671 0.000000 15 C 4.052690 3.706284 4.525268 3.269748 0.000000 16 H 4.108550 4.280613 5.010936 4.051458 1.090350 17 H 3.827925 3.167868 3.820257 2.633673 1.089375 18 H 5.114412 4.554284 5.383853 3.932202 1.089430 19 O 4.084194 3.005015 4.042098 2.429021 2.346016 20 H 4.154916 3.129012 4.187736 2.751007 3.196743 21 O 2.744174 1.449428 2.054079 2.003618 4.593774 22 O 2.673015 2.280338 2.473439 3.142322 5.555470 16 17 18 19 20 16 H 0.000000 17 H 1.770681 0.000000 18 H 1.770555 1.760963 0.000000 19 O 3.310541 2.570241 2.614387 0.000000 20 H 4.065233 3.453880 3.505098 0.959210 0.000000 21 O 5.241151 4.280484 5.349669 3.183628 2.860087 22 O 6.036382 5.276080 6.412085 4.339286 3.935124 21 22 21 O 0.000000 22 O 1.302067 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 2.065079 -2.002308 0.872674 2 6 0 2.508230 -1.051138 0.569461 3 1 0 2.982237 -0.607009 1.445616 4 1 0 3.274868 -1.251889 -0.178224 5 6 0 1.444238 -0.122731 -0.013808 6 6 0 0.322194 0.067042 1.020067 7 1 0 0.782957 0.377582 1.960491 8 1 0 -0.124412 -0.912267 1.216748 9 6 0 -0.787457 1.065920 0.693425 10 1 0 -0.375184 2.069378 0.568262 11 1 0 -1.467150 1.115744 1.545241 12 6 0 -1.608096 0.762762 -0.546039 13 1 0 -2.442360 1.456031 -0.647170 14 1 0 -1.004377 0.754523 -1.449052 15 6 0 2.070460 1.200203 -0.430228 16 1 0 2.440632 1.740831 0.441297 17 1 0 1.347664 1.828818 -0.949023 18 1 0 2.903996 1.020452 -1.108288 19 8 0 0.932686 -0.693131 -1.220514 20 1 0 0.486266 -1.515382 -1.009101 21 8 0 -2.166228 -0.574130 -0.500756 22 8 0 -3.087411 -0.683596 0.412927 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9389975 0.9055571 0.8714609 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 502.8239846723 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 = 502.8082370260 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.63D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r010-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002049 0.000050 0.000186 Ang= -0.24 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.046609244 A.U. after 14 cycles NFock= 14 Conv=0.44D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000032352 0.000069575 -0.000026336 2 6 0.000044042 -0.000016054 -0.000037897 3 1 -0.000027006 -0.000042799 -0.000064784 4 1 -0.000055329 0.000000859 0.000065553 5 6 0.000079516 0.000172895 0.000297537 6 6 0.000045984 0.000015975 -0.000090874 7 1 -0.000033195 -0.000025197 -0.000072098 8 1 0.000024886 0.000093128 -0.000003198 9 6 -0.000031874 -0.000045890 -0.000012086 10 1 -0.000037858 -0.000088294 0.000065272 11 1 0.000040953 0.000007256 -0.000056748 12 6 0.000000052 0.000197255 -0.000044953 13 1 0.000079758 -0.000129816 0.000019517 14 1 0.000044542 0.000018977 0.000049638 15 6 -0.000028611 0.000019029 -0.000020494 16 1 -0.000020213 -0.000035594 -0.000065780 17 1 0.000095188 -0.000043824 0.000034435 18 1 -0.000074844 -0.000007374 0.000045716 19 8 -0.000204213 -0.000263631 -0.000101073 20 1 0.000096813 0.000159374 -0.000046097 21 8 -0.000200457 -0.000035954 0.000242506 22 8 0.000129516 -0.000019894 -0.000177754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000297537 RMS 0.000095494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000214969 RMS 0.000056157 Search for a local minimum. Step number 7 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.86D-06 DEPred=-3.89D-06 R= 7.35D-01 TightC=F SS= 1.41D+00 RLast= 4.53D-02 DXNew= 9.5957D-01 1.3591D-01 Trust test= 7.35D-01 RLast= 4.53D-02 DXMaxT set to 5.71D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00192 0.00275 0.00376 0.00387 0.00459 Eigenvalues --- 0.00725 0.00841 0.03172 0.03417 0.04577 Eigenvalues --- 0.04679 0.04866 0.05110 0.05339 0.05480 Eigenvalues --- 0.05557 0.05590 0.05655 0.06049 0.07219 Eigenvalues --- 0.08917 0.09166 0.11745 0.12635 0.12905 Eigenvalues --- 0.14081 0.15946 0.15986 0.15999 0.16001 Eigenvalues --- 0.16010 0.16025 0.16391 0.16714 0.16940 Eigenvalues --- 0.22034 0.22932 0.25121 0.27104 0.28414 Eigenvalues --- 0.29200 0.29527 0.30490 0.32506 0.33886 Eigenvalues --- 0.33983 0.34023 0.34073 0.34142 0.34231 Eigenvalues --- 0.34289 0.34354 0.34438 0.34477 0.34828 Eigenvalues --- 0.36578 0.37736 0.41462 0.54063 0.55531 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-6.38625208D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.77470 0.34641 -0.18939 0.05616 0.01212 Iteration 1 RMS(Cart)= 0.00382643 RMS(Int)= 0.00000496 Iteration 2 RMS(Cart)= 0.00000712 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06408 -0.00008 0.00000 -0.00019 -0.00019 2.06389 R2 2.06109 -0.00008 -0.00004 -0.00013 -0.00017 2.06092 R3 2.05891 -0.00009 0.00000 -0.00021 -0.00020 2.05870 R4 2.88715 -0.00003 -0.00017 0.00017 0.00001 2.88716 R5 2.90545 -0.00011 0.00014 -0.00051 -0.00038 2.90507 R6 2.87569 -0.00007 -0.00002 -0.00016 -0.00018 2.87550 R7 2.70117 0.00020 0.00001 0.00041 0.00042 2.70159 R8 2.06416 -0.00008 0.00000 -0.00020 -0.00020 2.06396 R9 2.06766 -0.00009 -0.00003 -0.00018 -0.00021 2.06745 R10 2.88812 -0.00010 0.00000 -0.00024 -0.00024 2.88788 R11 2.06367 -0.00010 -0.00005 -0.00016 -0.00020 2.06346 R12 2.06150 -0.00007 0.00000 -0.00016 -0.00016 2.06133 R13 2.86692 -0.00010 -0.00007 -0.00014 -0.00021 2.86672 R14 2.05871 -0.00015 -0.00002 -0.00031 -0.00033 2.05838 R15 2.05275 -0.00001 -0.00002 -0.00002 -0.00004 2.05271 R16 2.73902 0.00008 0.00000 0.00018 0.00018 2.73920 R17 2.06046 -0.00008 -0.00001 -0.00016 -0.00017 2.06029 R18 2.05862 -0.00011 -0.00005 -0.00016 -0.00021 2.05841 R19 2.05872 -0.00008 -0.00002 -0.00018 -0.00019 2.05853 R20 1.81264 -0.00019 -0.00004 -0.00022 -0.00026 1.81238 R21 2.46055 -0.00021 -0.00010 -0.00012 -0.00022 2.46032 A1 1.88381 0.00000 -0.00005 0.00001 -0.00004 1.88377 A2 1.89181 -0.00001 0.00007 -0.00018 -0.00011 1.89170 A3 1.93115 -0.00001 0.00000 -0.00008 -0.00008 1.93107 A4 1.89705 -0.00001 -0.00001 -0.00002 -0.00003 1.89702 A5 1.94109 0.00002 -0.00010 0.00025 0.00015 1.94124 A6 1.91772 0.00003 0.00008 0.00002 0.00010 1.91782 A7 1.90342 0.00002 -0.00004 0.00020 0.00016 1.90358 A8 1.92427 -0.00004 -0.00009 0.00015 0.00005 1.92433 A9 1.90607 0.00000 -0.00016 0.00001 -0.00015 1.90593 A10 1.95738 0.00005 0.00039 -0.00021 0.00018 1.95756 A11 1.93452 -0.00005 -0.00008 -0.00026 -0.00034 1.93418 A12 1.83711 0.00001 -0.00004 0.00012 0.00007 1.83718 A13 1.88198 0.00001 0.00015 0.00003 0.00017 1.88216 A14 1.88418 -0.00002 -0.00021 0.00006 -0.00014 1.88404 A15 2.05649 0.00005 0.00018 0.00000 0.00018 2.05667 A16 1.84613 0.00000 -0.00002 -0.00004 -0.00006 1.84607 A17 1.88017 -0.00001 0.00006 0.00001 0.00007 1.88025 A18 1.90396 -0.00003 -0.00018 -0.00006 -0.00023 1.90373 A19 1.92938 0.00001 0.00010 -0.00030 -0.00020 1.92918 A20 1.89161 0.00003 0.00006 0.00008 0.00014 1.89175 A21 2.02278 -0.00009 -0.00006 -0.00008 -0.00013 2.02265 A22 1.85745 -0.00003 -0.00010 -0.00003 -0.00013 1.85732 A23 1.86940 0.00004 0.00007 -0.00001 0.00006 1.86947 A24 1.88603 0.00004 -0.00009 0.00036 0.00027 1.88630 A25 1.94218 0.00006 0.00001 0.00031 0.00031 1.94250 A26 1.96064 -0.00008 -0.00006 -0.00038 -0.00044 1.96020 A27 1.94666 -0.00001 -0.00012 0.00011 -0.00001 1.94665 A28 1.93185 0.00002 0.00008 0.00011 0.00019 1.93204 A29 1.87022 -0.00004 0.00003 -0.00033 -0.00029 1.86993 A30 1.80595 0.00005 0.00007 0.00017 0.00024 1.80619 A31 1.93054 0.00001 0.00000 0.00007 0.00007 1.93061 A32 1.93792 0.00005 0.00003 0.00025 0.00027 1.93820 A33 1.91956 -0.00005 0.00000 -0.00029 -0.00029 1.91927 A34 1.89631 -0.00002 0.00001 0.00000 0.00002 1.89633 A35 1.89604 0.00001 0.00002 -0.00003 -0.00001 1.89603 A36 1.88226 -0.00001 -0.00006 -0.00002 -0.00007 1.88219 A37 1.89923 0.00001 -0.00013 0.00030 0.00017 1.89940 A38 1.95185 0.00012 0.00002 0.00039 0.00042 1.95226 D1 0.98309 -0.00003 -0.00037 0.00017 -0.00020 0.98289 D2 3.13942 0.00002 0.00004 0.00013 0.00018 3.13959 D3 -1.13333 0.00002 -0.00015 0.00036 0.00021 -1.13312 D4 -1.11046 -0.00003 -0.00025 0.00005 -0.00019 -1.11065 D5 1.04587 0.00002 0.00016 0.00002 0.00018 1.04605 D6 3.05631 0.00002 -0.00003 0.00025 0.00022 3.05653 D7 3.07147 -0.00004 -0.00023 -0.00009 -0.00032 3.07115 D8 -1.05539 0.00001 0.00018 -0.00013 0.00005 -1.05534 D9 0.95505 0.00001 -0.00001 0.00010 0.00009 0.95514 D10 0.91362 0.00000 0.00046 -0.00106 -0.00060 0.91302 D11 -1.07354 0.00000 0.00051 -0.00105 -0.00054 -1.07408 D12 3.04471 0.00002 0.00079 -0.00103 -0.00023 3.04448 D13 -1.22291 0.00000 0.00033 -0.00124 -0.00091 -1.22382 D14 3.07311 0.00000 0.00039 -0.00123 -0.00085 3.07226 D15 0.90817 0.00002 0.00067 -0.00121 -0.00054 0.90764 D16 3.01262 -0.00002 0.00019 -0.00108 -0.00089 3.01173 D17 1.02546 -0.00002 0.00025 -0.00108 -0.00083 1.02463 D18 -1.13947 0.00000 0.00053 -0.00105 -0.00052 -1.14000 D19 -1.14570 -0.00001 -0.00145 0.00210 0.00065 -1.14505 D20 3.03069 -0.00003 -0.00148 0.00188 0.00040 3.03109 D21 0.94872 -0.00002 -0.00143 0.00193 0.00050 0.94922 D22 0.97894 0.00003 -0.00129 0.00231 0.00102 0.97997 D23 -1.12785 0.00001 -0.00132 0.00209 0.00077 -1.12708 D24 3.07337 0.00002 -0.00127 0.00214 0.00087 3.07424 D25 3.08397 0.00000 -0.00119 0.00195 0.00076 3.08473 D26 0.97718 -0.00002 -0.00123 0.00173 0.00050 0.97769 D27 -1.10478 -0.00001 -0.00117 0.00178 0.00060 -1.10418 D28 1.12294 0.00000 -0.00361 0.00472 0.00112 1.12405 D29 -0.97448 0.00001 -0.00342 0.00464 0.00122 -0.97326 D30 -3.09447 -0.00003 -0.00382 0.00496 0.00114 -3.09332 D31 -1.06255 -0.00004 -0.00223 -0.00309 -0.00532 -1.06787 D32 -3.09198 -0.00003 -0.00220 -0.00293 -0.00514 -3.09712 D33 1.06827 -0.00005 -0.00209 -0.00341 -0.00550 1.06277 D34 1.06946 -0.00001 -0.00185 -0.00305 -0.00490 1.06456 D35 -0.95997 0.00000 -0.00182 -0.00289 -0.00472 -0.96469 D36 -3.08290 -0.00001 -0.00172 -0.00337 -0.00508 -3.08799 D37 3.06562 -0.00002 -0.00193 -0.00313 -0.00506 3.06056 D38 1.03618 -0.00001 -0.00190 -0.00297 -0.00487 1.03131 D39 -1.08675 -0.00003 -0.00180 -0.00344 -0.00524 -1.09199 D40 3.03233 0.00000 0.00033 -0.00026 0.00007 3.03240 D41 -1.07370 0.00001 0.00040 -0.00017 0.00022 -1.07348 D42 0.94484 0.00002 0.00037 -0.00013 0.00024 0.94508 D43 -1.08853 -0.00002 0.00048 -0.00072 -0.00024 -1.08877 D44 1.08862 -0.00001 0.00054 -0.00063 -0.00009 1.08854 D45 3.10717 0.00000 0.00052 -0.00059 -0.00007 3.10710 D46 0.90642 -0.00001 0.00036 -0.00059 -0.00023 0.90619 D47 3.08357 0.00000 0.00042 -0.00050 -0.00007 3.08350 D48 -1.18107 0.00001 0.00039 -0.00045 -0.00006 -1.18113 D49 1.20318 0.00006 0.00064 0.00140 0.00203 1.20522 D50 -0.92638 0.00002 0.00068 0.00117 0.00185 -0.92453 D51 -2.96857 -0.00002 0.00055 0.00110 0.00165 -2.96692 Item Value Threshold Converged? Maximum Force 0.000215 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.017215 0.001800 NO RMS Displacement 0.003827 0.001200 NO Predicted change in Energy=-1.028646D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.064918 -2.034066 0.860232 2 6 0 2.515828 -1.080030 0.578591 3 1 0 2.979350 -0.652089 1.468200 4 1 0 3.291915 -1.271930 -0.161474 5 6 0 1.463509 -0.138154 -0.004274 6 6 0 0.327846 0.039340 1.016532 7 1 0 0.776277 0.332226 1.968389 8 1 0 -0.125358 -0.941111 1.190507 9 6 0 -0.773220 1.047824 0.690936 10 1 0 -0.356044 2.052205 0.593423 11 1 0 -1.467512 1.082652 1.531537 12 6 0 -1.572491 0.772232 -0.568629 13 1 0 -2.403019 1.469569 -0.670659 14 1 0 -0.952498 0.780465 -1.460522 15 6 0 2.100332 1.188658 -0.390862 16 1 0 2.461111 1.713565 0.493995 17 1 0 1.387274 1.828638 -0.908999 18 1 0 2.941982 1.016155 -1.060567 19 8 0 0.966458 -0.687450 -1.226990 20 1 0 0.513242 -1.510555 -1.034869 21 8 0 -2.134965 -0.563685 -0.560227 22 8 0 -3.074161 -0.688540 0.332741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092165 0.000000 3 H 1.765127 1.090592 0.000000 4 H 1.769252 1.089418 1.771366 0.000000 5 C 2.168765 1.527821 2.174875 2.157133 0.000000 6 C 2.709403 2.496407 2.777149 3.448598 1.537297 7 H 2.913408 2.636672 2.464264 3.665796 2.141248 8 H 2.470009 2.714702 3.130473 3.689858 2.144001 9 C 4.193058 3.918957 4.192329 4.757434 2.625418 10 H 4.757085 4.249561 4.382157 4.992729 2.909586 11 H 4.758429 4.631663 4.773670 5.573373 3.527034 12 C 4.811206 4.632639 5.186196 5.292147 3.219410 13 H 5.880607 5.679449 6.168148 6.340927 4.240151 14 H 4.734161 4.432687 5.107745 4.890285 2.966751 15 C 3.457230 2.501884 2.759915 2.743534 1.521652 16 H 3.786269 2.795411 2.610357 3.167499 2.161561 17 H 4.302309 3.456431 3.786792 3.714831 2.166244 18 H 3.709792 2.694891 3.029702 2.483174 2.152688 19 O 2.715969 2.411388 3.364080 2.623869 1.429622 20 H 2.504629 2.607481 3.617182 2.922461 1.961790 21 O 4.671054 4.815953 5.502596 5.487407 3.665949 22 O 5.338428 5.609071 6.159188 6.411825 4.583334 6 7 8 9 10 6 C 0.000000 7 H 1.092201 0.000000 8 H 1.094050 1.743397 0.000000 9 C 1.528201 2.131879 2.150618 0.000000 10 H 2.167569 2.476088 3.060991 1.091937 0.000000 11 H 2.139402 2.405945 2.452202 1.090810 1.747986 12 C 2.580920 3.485223 2.850315 1.517000 2.113869 13 H 3.514227 4.285563 3.803032 2.165192 2.475374 14 H 2.885194 3.866137 3.267406 2.175407 2.488328 15 C 2.538385 2.837721 3.462707 3.073665 2.783579 16 H 2.761684 2.630703 3.771241 3.308004 2.839177 17 H 2.834016 3.300292 3.790448 2.799499 2.312231 18 H 3.478824 3.785843 4.278645 4.107492 3.832239 19 O 2.443244 3.359517 2.664714 3.117065 3.545226 20 H 2.577750 3.533353 2.384193 3.343455 4.012513 21 O 2.985841 3.958774 2.691847 2.452901 3.367247 22 O 3.545564 4.306179 3.081394 2.904753 3.868824 11 12 13 14 15 11 H 0.000000 12 C 2.125577 0.000000 13 H 2.423746 1.089250 0.000000 14 H 3.051061 1.086247 1.789625 0.000000 15 C 4.054179 3.700627 4.520771 3.260455 0.000000 16 H 4.112010 4.276123 5.007566 4.042715 1.090258 17 H 3.829167 3.161022 3.814716 2.622476 1.089262 18 H 5.115375 4.547743 5.378350 3.922052 1.089329 19 O 4.082517 3.001728 4.039258 2.427283 2.346180 20 H 4.151452 3.127104 4.185495 2.752880 3.196772 21 O 2.744339 1.449525 2.053818 2.003871 4.586626 22 O 2.674986 2.280643 2.472786 3.142486 5.551832 16 17 18 19 20 16 H 0.000000 17 H 1.770526 0.000000 18 H 1.770390 1.760744 0.000000 19 O 3.310687 2.570779 2.613935 0.000000 20 H 4.065289 3.453982 3.504811 0.959072 0.000000 21 O 5.236523 4.272122 5.340564 3.174699 2.852166 22 O 6.036170 5.270911 6.406345 4.331208 3.926261 21 22 21 O 0.000000 22 O 1.301948 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 2.067191 -1.997163 0.881156 2 6 0 2.509039 -1.047562 0.571553 3 1 0 2.985478 -0.598661 1.443839 4 1 0 3.273470 -1.252152 -0.177194 5 6 0 1.442892 -0.122798 -0.013579 6 6 0 0.323707 0.071953 1.022171 7 1 0 0.786706 0.387110 1.959834 8 1 0 -0.122121 -0.906383 1.224755 9 6 0 -0.787167 1.068648 0.693605 10 1 0 -0.376189 2.072408 0.567549 11 1 0 -1.467428 1.118706 1.544842 12 6 0 -1.606187 0.762711 -0.546113 13 1 0 -2.441424 1.454261 -0.649077 14 1 0 -1.001267 0.754293 -1.448295 15 6 0 2.067196 1.197996 -0.439222 16 1 0 2.440394 1.743315 0.427965 17 1 0 1.342697 1.823729 -0.958886 18 1 0 2.898272 1.014583 -1.119155 19 8 0 0.927892 -0.700334 -1.215679 20 1 0 0.481651 -1.520973 -0.998332 21 8 0 -2.162449 -0.575022 -0.499572 22 8 0 -3.085982 -0.684490 0.411565 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9375874 0.9069013 0.8725306 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 502.9428727002 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 = 502.9271167805 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.62D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r010-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001861 -0.000251 -0.000082 Ang= 0.22 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.046610068 A.U. after 14 cycles NFock= 14 Conv=0.55D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000003569 0.000016236 -0.000008520 2 6 -0.000006630 0.000008019 -0.000041670 3 1 -0.000008305 -0.000006301 -0.000017576 4 1 -0.000011475 0.000001282 0.000010094 5 6 0.000041691 0.000067099 0.000162952 6 6 0.000015370 -0.000021667 -0.000042939 7 1 -0.000009086 -0.000004066 -0.000006899 8 1 0.000006053 0.000015540 0.000004789 9 6 -0.000023891 -0.000034409 -0.000032607 10 1 -0.000007463 -0.000011434 0.000024880 11 1 0.000004881 0.000000098 -0.000003308 12 6 -0.000013762 0.000118843 -0.000021544 13 1 0.000014782 -0.000039616 0.000020057 14 1 -0.000023800 -0.000007566 0.000021352 15 6 -0.000010808 -0.000022805 -0.000027619 16 1 -0.000006586 -0.000010610 -0.000013402 17 1 0.000029450 -0.000001730 0.000013477 18 1 -0.000014307 -0.000000016 0.000004677 19 8 -0.000010558 -0.000093890 -0.000060781 20 1 0.000025353 0.000053651 -0.000009423 21 8 -0.000088359 -0.000066185 0.000120076 22 8 0.000093880 0.000039528 -0.000096064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162952 RMS 0.000043658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000138818 RMS 0.000026802 Search for a local minimum. Step number 8 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -8.24D-07 DEPred=-1.03D-06 R= 8.01D-01 TightC=F SS= 1.41D+00 RLast= 1.61D-02 DXNew= 9.5957D-01 4.8374D-02 Trust test= 8.01D-01 RLast= 1.61D-02 DXMaxT set to 5.71D-01 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00246 0.00276 0.00373 0.00419 0.00470 Eigenvalues --- 0.00728 0.00814 0.03176 0.03529 0.04457 Eigenvalues --- 0.04674 0.04880 0.05203 0.05302 0.05482 Eigenvalues --- 0.05558 0.05586 0.05658 0.06055 0.07291 Eigenvalues --- 0.08912 0.09157 0.11760 0.12669 0.12972 Eigenvalues --- 0.13970 0.15844 0.15978 0.15999 0.16000 Eigenvalues --- 0.16013 0.16038 0.16404 0.16614 0.16904 Eigenvalues --- 0.22076 0.22699 0.26381 0.27182 0.28354 Eigenvalues --- 0.29215 0.29626 0.30311 0.33882 0.33913 Eigenvalues --- 0.34000 0.34034 0.34090 0.34150 0.34234 Eigenvalues --- 0.34293 0.34343 0.34448 0.34623 0.35004 Eigenvalues --- 0.35631 0.38345 0.40868 0.52350 0.55786 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.54203953D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.94023 0.07797 -0.08271 0.04635 0.01816 Iteration 1 RMS(Cart)= 0.00097247 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06389 -0.00002 -0.00003 -0.00003 -0.00006 2.06383 R2 2.06092 -0.00002 -0.00004 -0.00002 -0.00007 2.06085 R3 2.05870 -0.00002 -0.00004 -0.00003 -0.00007 2.05863 R4 2.88716 -0.00005 -0.00005 -0.00010 -0.00014 2.88702 R5 2.90507 0.00000 -0.00003 -0.00008 -0.00011 2.90496 R6 2.87550 -0.00003 -0.00005 -0.00007 -0.00012 2.87538 R7 2.70159 0.00007 -0.00004 0.00033 0.00029 2.70188 R8 2.06396 -0.00001 -0.00004 0.00000 -0.00004 2.06392 R9 2.06745 -0.00002 -0.00005 -0.00002 -0.00007 2.06739 R10 2.88788 0.00003 -0.00006 0.00007 0.00001 2.88789 R11 2.06346 -0.00001 -0.00004 -0.00002 -0.00006 2.06340 R12 2.06133 -0.00001 -0.00003 0.00001 -0.00003 2.06131 R13 2.86672 -0.00003 -0.00003 -0.00011 -0.00014 2.86657 R14 2.05838 -0.00004 -0.00005 -0.00010 -0.00015 2.05824 R15 2.05271 -0.00003 -0.00004 -0.00003 -0.00006 2.05265 R16 2.73920 0.00002 -0.00007 0.00020 0.00013 2.73933 R17 2.06029 -0.00002 -0.00004 -0.00003 -0.00007 2.06022 R18 2.05841 -0.00003 -0.00004 -0.00006 -0.00010 2.05831 R19 2.05853 -0.00001 -0.00004 -0.00001 -0.00006 2.05848 R20 1.81238 -0.00006 -0.00008 -0.00005 -0.00013 1.81226 R21 2.46032 -0.00014 -0.00018 -0.00003 -0.00021 2.46011 A1 1.88377 0.00000 -0.00004 0.00002 -0.00001 1.88376 A2 1.89170 0.00000 0.00001 -0.00001 0.00000 1.89170 A3 1.93107 -0.00001 0.00000 -0.00005 -0.00005 1.93102 A4 1.89702 0.00000 -0.00001 0.00001 0.00000 1.89703 A5 1.94124 0.00000 0.00000 0.00001 0.00001 1.94125 A6 1.91782 0.00001 0.00004 0.00001 0.00005 1.91787 A7 1.90358 -0.00001 -0.00001 0.00008 0.00007 1.90365 A8 1.92433 -0.00001 0.00000 -0.00003 -0.00004 1.92429 A9 1.90593 -0.00002 0.00003 -0.00030 -0.00028 1.90565 A10 1.95756 0.00002 -0.00001 0.00034 0.00033 1.95790 A11 1.93418 0.00001 -0.00002 0.00002 0.00000 1.93418 A12 1.83718 -0.00001 0.00001 -0.00013 -0.00012 1.83706 A13 1.88216 -0.00004 -0.00003 -0.00006 -0.00009 1.88207 A14 1.88404 -0.00002 0.00000 0.00002 0.00002 1.88406 A15 2.05667 0.00011 0.00007 0.00029 0.00036 2.05702 A16 1.84607 0.00001 0.00000 -0.00010 -0.00010 1.84597 A17 1.88025 -0.00004 -0.00001 -0.00015 -0.00016 1.88009 A18 1.90373 -0.00003 -0.00003 -0.00004 -0.00007 1.90365 A19 1.92918 -0.00003 -0.00004 0.00003 -0.00001 1.92917 A20 1.89175 -0.00002 0.00000 -0.00010 -0.00010 1.89165 A21 2.02265 0.00006 0.00005 0.00011 0.00016 2.02280 A22 1.85732 0.00000 -0.00004 -0.00011 -0.00015 1.85717 A23 1.86947 0.00000 0.00010 0.00011 0.00020 1.86967 A24 1.88630 -0.00003 -0.00007 -0.00006 -0.00013 1.88617 A25 1.94250 0.00002 -0.00002 0.00016 0.00014 1.94264 A26 1.96020 0.00002 0.00002 0.00006 0.00008 1.96028 A27 1.94665 -0.00006 -0.00001 -0.00036 -0.00037 1.94628 A28 1.93204 0.00000 -0.00001 0.00025 0.00023 1.93227 A29 1.86993 0.00000 -0.00008 -0.00006 -0.00014 1.86979 A30 1.80619 0.00002 0.00012 -0.00007 0.00004 1.80623 A31 1.93061 -0.00001 0.00001 -0.00006 -0.00005 1.93056 A32 1.93820 0.00003 0.00000 0.00022 0.00022 1.93841 A33 1.91927 -0.00001 0.00001 -0.00012 -0.00011 1.91916 A34 1.89633 -0.00001 -0.00003 0.00000 -0.00002 1.89631 A35 1.89603 0.00000 0.00001 -0.00001 0.00000 1.89603 A36 1.88219 -0.00001 0.00000 -0.00004 -0.00004 1.88215 A37 1.89940 -0.00001 0.00007 -0.00016 -0.00009 1.89931 A38 1.95226 -0.00006 0.00011 -0.00037 -0.00026 1.95200 D1 0.98289 -0.00001 -0.00023 0.00007 -0.00016 0.98273 D2 3.13959 0.00001 -0.00025 0.00054 0.00028 3.13988 D3 -1.13312 -0.00001 -0.00023 0.00019 -0.00003 -1.13315 D4 -1.11065 0.00000 -0.00019 0.00007 -0.00011 -1.11076 D5 1.04605 0.00002 -0.00020 0.00053 0.00033 1.04638 D6 3.05653 -0.00001 -0.00018 0.00019 0.00001 3.05654 D7 3.07115 -0.00001 -0.00020 0.00004 -0.00016 3.07099 D8 -1.05534 0.00001 -0.00022 0.00050 0.00028 -1.05505 D9 0.95514 -0.00001 -0.00019 0.00016 -0.00003 0.95510 D10 0.91302 0.00000 0.00040 -0.00011 0.00028 0.91331 D11 -1.07408 0.00002 0.00041 0.00002 0.00044 -1.07364 D12 3.04448 0.00000 0.00040 -0.00015 0.00025 3.04472 D13 -1.22382 0.00000 0.00041 -0.00036 0.00005 -1.22376 D14 3.07226 0.00001 0.00043 -0.00022 0.00021 3.07247 D15 0.90764 0.00000 0.00042 -0.00040 0.00002 0.90766 D16 3.01173 -0.00001 0.00041 -0.00043 -0.00001 3.01172 D17 1.02463 0.00000 0.00043 -0.00029 0.00014 1.02477 D18 -1.14000 -0.00001 0.00042 -0.00047 -0.00005 -1.14005 D19 -1.14505 -0.00001 -0.00025 0.00047 0.00022 -1.14484 D20 3.03109 -0.00001 -0.00022 0.00036 0.00013 3.03122 D21 0.94922 -0.00001 -0.00023 0.00034 0.00012 0.94934 D22 0.97997 0.00000 -0.00027 0.00079 0.00051 0.98048 D23 -1.12708 -0.00001 -0.00024 0.00067 0.00043 -1.12665 D24 3.07424 -0.00001 -0.00025 0.00066 0.00041 3.07465 D25 3.08473 0.00002 -0.00029 0.00092 0.00063 3.08536 D26 0.97769 0.00002 -0.00026 0.00080 0.00054 0.97823 D27 -1.10418 0.00002 -0.00027 0.00079 0.00052 -1.10366 D28 1.12405 0.00001 -0.00102 0.00057 -0.00045 1.12360 D29 -0.97326 0.00002 -0.00101 0.00065 -0.00036 -0.97362 D30 -3.09332 -0.00002 -0.00100 0.00031 -0.00069 -3.09401 D31 -1.06787 0.00000 0.00068 -0.00013 0.00055 -1.06732 D32 -3.09712 0.00002 0.00075 0.00005 0.00080 -3.09632 D33 1.06277 0.00003 0.00082 0.00012 0.00094 1.06371 D34 1.06456 0.00000 0.00067 -0.00012 0.00055 1.06511 D35 -0.96469 0.00002 0.00075 0.00005 0.00080 -0.96389 D36 -3.08799 0.00003 0.00081 0.00013 0.00094 -3.08705 D37 3.06056 -0.00002 0.00065 -0.00034 0.00031 3.06087 D38 1.03131 -0.00001 0.00072 -0.00017 0.00056 1.03187 D39 -1.09199 0.00000 0.00079 -0.00009 0.00070 -1.09129 D40 3.03240 -0.00002 0.00026 0.00006 0.00032 3.03272 D41 -1.07348 0.00001 0.00024 0.00056 0.00079 -1.07269 D42 0.94508 0.00001 0.00038 0.00028 0.00066 0.94574 D43 -1.08877 -0.00001 0.00032 0.00026 0.00058 -1.08819 D44 1.08854 0.00002 0.00030 0.00076 0.00106 1.08959 D45 3.10710 0.00002 0.00045 0.00048 0.00092 3.10802 D46 0.90619 -0.00002 0.00028 0.00016 0.00044 0.90664 D47 3.08350 0.00001 0.00026 0.00066 0.00092 3.08442 D48 -1.18113 0.00001 0.00041 0.00038 0.00078 -1.18034 D49 1.20522 0.00001 0.00010 0.00170 0.00180 1.20702 D50 -0.92453 0.00002 0.00019 0.00176 0.00195 -0.92258 D51 -2.96692 0.00001 0.00018 0.00155 0.00173 -2.96520 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.004294 0.001800 NO RMS Displacement 0.000972 0.001200 YES Predicted change in Energy=-2.095125D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.064874 -2.033951 0.859823 2 6 0 2.515980 -1.079915 0.578628 3 1 0 2.979200 -0.652301 1.468509 4 1 0 3.292296 -1.271687 -0.161175 5 6 0 1.463973 -0.137841 -0.004285 6 6 0 0.327867 0.039325 1.015997 7 1 0 0.775905 0.332124 1.968039 8 1 0 -0.125171 -0.941202 1.189750 9 6 0 -0.773424 1.047618 0.690547 10 1 0 -0.356438 2.052034 0.592938 11 1 0 -1.467377 1.082468 1.531411 12 6 0 -1.573292 0.771778 -0.568495 13 1 0 -2.403661 1.469179 -0.670538 14 1 0 -0.953704 0.779026 -1.460636 15 6 0 2.101117 1.188815 -0.390623 16 1 0 2.462031 1.713403 0.494324 17 1 0 1.388442 1.829190 -0.908694 18 1 0 2.942725 1.016089 -1.060275 19 8 0 0.967502 -0.687100 -1.227432 20 1 0 0.514658 -1.510399 -1.035600 21 8 0 -2.136297 -0.563978 -0.558651 22 8 0 -3.076433 -0.686755 0.333450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092132 0.000000 3 H 1.765063 1.090557 0.000000 4 H 1.769194 1.089381 1.771309 0.000000 5 C 2.168639 1.527746 2.174788 2.157077 0.000000 6 C 2.709254 2.496363 2.777171 3.448525 1.537239 7 H 2.913399 2.636698 2.464372 3.665785 2.141114 8 H 2.469666 2.714478 3.130222 3.689620 2.143942 9 C 4.192930 3.919069 4.192510 4.757592 2.625653 10 H 4.757021 4.249716 4.382526 4.992901 2.909661 11 H 4.758140 4.631503 4.773408 5.573273 3.527085 12 C 4.811284 4.633228 5.186768 5.292977 3.220360 13 H 5.880624 5.679891 6.168581 6.341587 4.240873 14 H 4.733834 4.433166 5.108456 4.891067 2.967620 15 C 3.457044 2.501738 2.759912 2.743287 1.521587 16 H 3.786025 2.795110 2.610183 3.166983 2.161443 17 H 4.302217 3.456350 3.786740 3.714684 2.166304 18 H 3.709467 2.694689 3.029787 2.482841 2.152528 19 O 2.715671 2.411211 3.363962 2.623606 1.429775 20 H 2.503978 2.606978 3.616747 2.921793 1.961817 21 O 4.671480 4.816977 5.503225 5.488939 3.667541 22 O 5.340884 5.611574 6.161187 6.414631 4.585919 6 7 8 9 10 6 C 0.000000 7 H 1.092178 0.000000 8 H 1.094014 1.743282 0.000000 9 C 1.528206 2.131746 2.150544 0.000000 10 H 2.167544 2.476125 3.060904 1.091905 0.000000 11 H 2.139322 2.405405 2.452242 1.090796 1.747849 12 C 2.580990 3.485115 2.850049 1.516925 2.113934 13 H 3.514275 4.285397 3.802910 2.165165 2.475321 14 H 2.885012 3.866146 3.266527 2.175370 2.488864 15 C 2.538568 2.837851 3.462790 3.074387 2.784262 16 H 2.762125 2.631119 3.771493 3.309070 2.840450 17 H 2.834232 3.300304 3.790721 2.800374 2.312826 18 H 3.478859 3.785975 4.278503 4.108058 3.832854 19 O 2.443318 3.359548 2.664821 3.117486 3.545338 20 H 2.577904 3.533411 2.384439 3.343979 4.012714 21 O 2.985899 3.958293 2.691436 2.452582 3.367132 22 O 3.547156 4.307030 3.083494 2.905067 3.868678 11 12 13 14 15 11 H 0.000000 12 C 2.125406 0.000000 13 H 2.423789 1.089171 0.000000 14 H 3.050948 1.086214 1.789677 0.000000 15 C 4.054587 3.702275 4.522166 3.262635 0.000000 16 H 4.112648 4.277858 5.009142 4.045018 1.090222 17 H 3.829805 3.163183 3.816592 2.625477 1.089212 18 H 5.115686 4.549280 5.379687 3.924111 1.089299 19 O 4.083041 3.003025 4.040348 2.427950 2.346143 20 H 4.152225 3.128267 4.186615 2.752855 3.196655 21 O 2.743465 1.449591 2.053712 2.003937 4.588703 22 O 2.674756 2.280406 2.471572 3.142171 5.554194 16 17 18 19 20 16 H 0.000000 17 H 1.770440 0.000000 18 H 1.770337 1.760655 0.000000 19 O 3.310661 2.571089 2.613484 0.000000 20 H 4.065198 3.454339 3.504178 0.959004 0.000000 21 O 5.238305 4.274759 5.342724 3.177420 2.854953 22 O 6.038312 5.273330 6.408776 4.334716 3.930473 21 22 21 O 0.000000 22 O 1.301835 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 2.067226 -1.997254 0.880851 2 6 0 2.509310 -1.047574 0.571945 3 1 0 2.985201 -0.599100 1.444707 4 1 0 3.274180 -1.251880 -0.176375 5 6 0 1.443580 -0.122580 -0.013385 6 6 0 0.323663 0.071620 1.021591 7 1 0 0.786011 0.386577 1.959616 8 1 0 -0.122005 -0.906850 1.223689 9 6 0 -0.787399 1.068118 0.693035 10 1 0 -0.376629 2.071949 0.567141 11 1 0 -1.467540 1.118044 1.544358 12 6 0 -1.606664 0.762082 -0.546404 13 1 0 -2.441751 1.453671 -0.649501 14 1 0 -1.001911 0.752838 -1.448650 15 6 0 2.068254 1.198160 -0.438422 16 1 0 2.441333 1.743053 0.429038 17 1 0 1.344240 1.824330 -0.958132 18 1 0 2.899477 1.014668 -1.118106 19 8 0 0.929497 -0.699935 -1.216147 20 1 0 0.483609 -1.520827 -0.999330 21 8 0 -2.163377 -0.575496 -0.498760 22 8 0 -3.088108 -0.683092 0.411223 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9390007 0.9061958 0.8719252 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 502.8948199026 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 = 502.8790682814 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.62D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r010-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000020 0.000083 0.000025 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.046610282 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000001523 -0.000004865 -0.000000667 2 6 -0.000004794 0.000005588 -0.000005860 3 1 0.000004132 0.000000719 0.000003552 4 1 0.000001964 0.000001620 -0.000007521 5 6 0.000006383 0.000010668 0.000032564 6 6 0.000009246 -0.000004957 -0.000017106 7 1 0.000003975 0.000001131 0.000009371 8 1 0.000000942 -0.000008279 0.000000481 9 6 0.000006500 -0.000009782 -0.000016188 10 1 0.000005908 0.000008302 0.000007130 11 1 -0.000007105 -0.000002737 0.000009140 12 6 0.000020641 0.000024609 -0.000026084 13 1 -0.000003652 -0.000001288 0.000008406 14 1 -0.000000568 0.000006522 -0.000001712 15 6 -0.000007400 -0.000013003 -0.000003577 16 1 0.000002338 0.000005258 0.000006072 17 1 -0.000009236 0.000007089 0.000001460 18 1 0.000002304 -0.000000602 -0.000004277 19 8 -0.000002978 0.000003887 -0.000028864 20 1 -0.000008090 -0.000006442 0.000003074 21 8 -0.000032240 -0.000014066 0.000053279 22 8 0.000013253 -0.000009373 -0.000022670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053279 RMS 0.000012813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032410 RMS 0.000007550 Search for a local minimum. Step number 9 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -2.14D-07 DEPred=-2.10D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 4.91D-03 DXMaxT set to 5.71D-01 ITU= 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00246 0.00276 0.00355 0.00415 0.00469 Eigenvalues --- 0.00669 0.00772 0.03172 0.03482 0.04387 Eigenvalues --- 0.04681 0.04890 0.05129 0.05314 0.05482 Eigenvalues --- 0.05564 0.05586 0.05656 0.06083 0.07429 Eigenvalues --- 0.08907 0.09168 0.11752 0.12607 0.12961 Eigenvalues --- 0.13953 0.15795 0.15980 0.15999 0.16005 Eigenvalues --- 0.16027 0.16047 0.16431 0.16692 0.16943 Eigenvalues --- 0.21116 0.23301 0.26855 0.27055 0.28187 Eigenvalues --- 0.29200 0.29520 0.30122 0.33883 0.33934 Eigenvalues --- 0.34022 0.34071 0.34104 0.34221 0.34246 Eigenvalues --- 0.34294 0.34351 0.34444 0.34663 0.35676 Eigenvalues --- 0.37380 0.38899 0.41347 0.52047 0.56202 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.35153320D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09475 -0.05496 -0.02122 -0.03728 0.01870 Iteration 1 RMS(Cart)= 0.00027498 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06383 0.00001 -0.00002 0.00003 0.00001 2.06384 R2 2.06085 0.00001 -0.00002 0.00003 0.00001 2.06086 R3 2.05863 0.00000 -0.00002 0.00003 0.00000 2.05863 R4 2.88702 0.00000 -0.00001 -0.00003 -0.00004 2.88698 R5 2.90496 -0.00002 -0.00004 -0.00005 -0.00010 2.90486 R6 2.87538 -0.00001 -0.00003 -0.00002 -0.00005 2.87533 R7 2.70188 0.00003 0.00004 0.00008 0.00013 2.70201 R8 2.06392 0.00001 -0.00002 0.00005 0.00002 2.06394 R9 2.06739 0.00001 -0.00002 0.00003 0.00001 2.06740 R10 2.88789 0.00000 -0.00002 0.00003 0.00000 2.88790 R11 2.06340 0.00001 -0.00002 0.00004 0.00002 2.06342 R12 2.06131 0.00001 -0.00002 0.00004 0.00003 2.06133 R13 2.86657 0.00000 -0.00003 -0.00001 -0.00004 2.86654 R14 2.05824 0.00000 -0.00004 0.00001 -0.00003 2.05821 R15 2.05265 0.00000 -0.00001 0.00002 0.00000 2.05265 R16 2.73933 0.00003 0.00001 0.00011 0.00012 2.73945 R17 2.06022 0.00001 -0.00002 0.00004 0.00002 2.06024 R18 2.05831 0.00001 -0.00002 0.00003 0.00001 2.05832 R19 2.05848 0.00000 -0.00002 0.00003 0.00001 2.05848 R20 1.81226 0.00001 -0.00004 0.00004 0.00000 1.81226 R21 2.46011 -0.00003 -0.00005 0.00000 -0.00005 2.46006 A1 1.88376 0.00000 -0.00001 0.00000 0.00000 1.88375 A2 1.89170 0.00000 -0.00001 0.00002 0.00001 1.89171 A3 1.93102 0.00000 -0.00001 0.00000 -0.00001 1.93101 A4 1.89703 0.00000 0.00000 0.00001 0.00001 1.89704 A5 1.94125 0.00000 0.00001 0.00000 0.00001 1.94126 A6 1.91787 0.00000 0.00001 -0.00002 -0.00001 1.91786 A7 1.90365 0.00000 0.00001 0.00002 0.00004 1.90369 A8 1.92429 0.00000 0.00000 0.00002 0.00002 1.92432 A9 1.90565 0.00000 -0.00002 0.00000 -0.00003 1.90562 A10 1.95790 0.00000 0.00002 0.00002 0.00004 1.95793 A11 1.93418 0.00000 -0.00001 -0.00002 -0.00003 1.93415 A12 1.83706 0.00000 0.00000 -0.00005 -0.00005 1.83702 A13 1.88207 0.00001 -0.00002 0.00003 0.00002 1.88208 A14 1.88406 0.00000 0.00001 0.00000 0.00001 1.88407 A15 2.05702 -0.00002 0.00005 -0.00007 -0.00002 2.05700 A16 1.84597 0.00000 -0.00001 0.00000 -0.00001 1.84596 A17 1.88009 0.00000 -0.00002 0.00000 -0.00002 1.88007 A18 1.90365 0.00001 -0.00001 0.00004 0.00003 1.90369 A19 1.92917 0.00000 -0.00002 0.00002 0.00000 1.92917 A20 1.89165 0.00000 -0.00001 -0.00002 -0.00002 1.89163 A21 2.02280 0.00000 0.00002 -0.00002 0.00001 2.02281 A22 1.85717 0.00000 -0.00002 -0.00001 -0.00003 1.85714 A23 1.86967 0.00001 0.00004 0.00007 0.00011 1.86978 A24 1.88617 0.00000 -0.00001 -0.00005 -0.00006 1.88611 A25 1.94264 0.00000 0.00002 -0.00001 0.00002 1.94265 A26 1.96028 0.00000 -0.00001 0.00005 0.00004 1.96032 A27 1.94628 -0.00003 -0.00003 -0.00016 -0.00019 1.94609 A28 1.93227 0.00000 0.00003 0.00005 0.00008 1.93234 A29 1.86979 0.00001 -0.00005 -0.00002 -0.00007 1.86972 A30 1.80623 0.00001 0.00003 0.00009 0.00013 1.80636 A31 1.93056 0.00000 0.00000 0.00000 0.00000 1.93056 A32 1.93841 0.00000 0.00003 -0.00001 0.00002 1.93844 A33 1.91916 0.00000 -0.00003 0.00000 -0.00003 1.91913 A34 1.89631 0.00000 -0.00001 -0.00002 -0.00002 1.89628 A35 1.89603 0.00000 0.00000 0.00001 0.00001 1.89604 A36 1.88215 0.00000 0.00000 0.00003 0.00002 1.88217 A37 1.89931 0.00000 0.00002 -0.00007 -0.00006 1.89926 A38 1.95200 0.00003 0.00001 0.00009 0.00010 1.95210 D1 0.98273 0.00000 -0.00004 0.00006 0.00002 0.98275 D2 3.13988 0.00000 -0.00001 0.00011 0.00010 3.13998 D3 -1.13315 0.00000 -0.00002 0.00007 0.00005 -1.13310 D4 -1.11076 0.00000 -0.00003 0.00006 0.00002 -1.11074 D5 1.04638 0.00000 0.00000 0.00011 0.00011 1.04649 D6 3.05654 0.00000 -0.00001 0.00007 0.00005 3.05659 D7 3.07099 0.00000 -0.00005 0.00006 0.00001 3.07100 D8 -1.05505 0.00000 -0.00001 0.00011 0.00010 -1.05496 D9 0.95510 0.00000 -0.00003 0.00007 0.00004 0.95515 D10 0.91331 0.00000 0.00002 -0.00006 -0.00005 0.91326 D11 -1.07364 0.00000 0.00004 -0.00008 -0.00004 -1.07369 D12 3.04472 0.00000 0.00001 -0.00009 -0.00008 3.04465 D13 -1.22376 0.00000 -0.00001 -0.00012 -0.00013 -1.22389 D14 3.07247 0.00000 0.00001 -0.00014 -0.00013 3.07235 D15 0.90766 0.00000 -0.00001 -0.00014 -0.00016 0.90750 D16 3.01172 0.00000 -0.00001 -0.00006 -0.00007 3.01164 D17 1.02477 0.00000 0.00001 -0.00008 -0.00007 1.02470 D18 -1.14005 0.00000 -0.00002 -0.00009 -0.00010 -1.14015 D19 -1.14484 0.00000 0.00010 0.00019 0.00029 -1.14455 D20 3.03122 0.00000 0.00008 0.00022 0.00030 3.03152 D21 0.94934 0.00000 0.00008 0.00019 0.00028 0.94961 D22 0.98048 0.00000 0.00013 0.00025 0.00038 0.98086 D23 -1.12665 0.00000 0.00012 0.00028 0.00039 -1.12625 D24 3.07465 0.00000 0.00012 0.00025 0.00037 3.07502 D25 3.08536 0.00000 0.00013 0.00021 0.00033 3.08569 D26 0.97823 0.00000 0.00011 0.00024 0.00035 0.97858 D27 -1.10366 0.00000 0.00011 0.00021 0.00032 -1.10333 D28 1.12360 0.00000 0.00007 0.00015 0.00021 1.12382 D29 -0.97362 0.00000 0.00007 0.00013 0.00020 -0.97341 D30 -3.09401 0.00001 0.00006 0.00015 0.00020 -3.09381 D31 -1.06732 0.00000 0.00005 -0.00002 0.00002 -1.06729 D32 -3.09632 0.00000 0.00009 -0.00002 0.00007 -3.09624 D33 1.06371 0.00000 0.00009 0.00008 0.00017 1.06387 D34 1.06511 0.00000 0.00004 -0.00003 0.00001 1.06512 D35 -0.96389 0.00000 0.00009 -0.00002 0.00006 -0.96383 D36 -3.08705 0.00000 0.00009 0.00007 0.00016 -3.08689 D37 3.06087 0.00000 0.00001 -0.00001 0.00000 3.06087 D38 1.03187 0.00000 0.00005 0.00000 0.00005 1.03192 D39 -1.09129 0.00001 0.00006 0.00009 0.00015 -1.09114 D40 3.03272 0.00000 0.00005 0.00005 0.00010 3.03281 D41 -1.07269 0.00000 0.00010 0.00015 0.00024 -1.07245 D42 0.94574 0.00000 0.00011 0.00019 0.00030 0.94604 D43 -1.08819 0.00000 0.00006 0.00012 0.00018 -1.08800 D44 1.08959 0.00000 0.00011 0.00022 0.00033 1.08992 D45 3.10802 0.00000 0.00013 0.00026 0.00039 3.10841 D46 0.90664 0.00000 0.00005 0.00012 0.00017 0.90681 D47 3.08442 0.00000 0.00010 0.00022 0.00031 3.08473 D48 -1.18034 0.00001 0.00011 0.00026 0.00038 -1.17997 D49 1.20702 0.00000 0.00025 0.00057 0.00082 1.20784 D50 -0.92258 0.00001 0.00027 0.00069 0.00097 -0.92161 D51 -2.96520 0.00000 0.00025 0.00060 0.00085 -2.96435 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001728 0.001800 YES RMS Displacement 0.000275 0.001200 YES Predicted change in Energy=-2.421112D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0921 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0906 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0894 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5277 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5372 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5216 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4298 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0922 -DE/DX = 0.0 ! ! R9 R(6,8) 1.094 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5282 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0919 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0908 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5169 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0892 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0862 -DE/DX = 0.0 ! ! R16 R(12,21) 1.4496 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0902 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0892 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0893 -DE/DX = 0.0 ! ! R20 R(19,20) 0.959 -DE/DX = 0.0 ! ! R21 R(21,22) 1.3018 -DE/DX = 0.0 ! ! A1 A(1,2,3) 107.9312 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.3862 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.6393 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.6917 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.2255 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.8861 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.0712 -DE/DX = 0.0 ! ! A8 A(2,5,15) 110.2539 -DE/DX = 0.0 ! ! A9 A(2,5,19) 109.1856 -DE/DX = 0.0 ! ! A10 A(6,5,15) 112.1792 -DE/DX = 0.0 ! ! A11 A(6,5,19) 110.8204 -DE/DX = 0.0 ! ! A12 A(15,5,19) 105.256 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.8345 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.9486 -DE/DX = 0.0 ! ! A15 A(5,6,9) 117.8586 -DE/DX = 0.0 ! ! A16 A(7,6,8) 105.7661 -DE/DX = 0.0 ! ! A17 A(7,6,9) 107.721 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.0714 -DE/DX = 0.0 ! ! A19 A(6,9,10) 110.5335 -DE/DX = 0.0 ! ! A20 A(6,9,11) 108.3837 -DE/DX = 0.0 ! ! A21 A(6,9,12) 115.8982 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.408 -DE/DX = 0.0 ! ! A23 A(10,9,12) 107.1242 -DE/DX = 0.0 ! ! A24 A(11,9,12) 108.0695 -DE/DX = 0.0 ! ! A25 A(9,12,13) 111.3049 -DE/DX = 0.0 ! ! A26 A(9,12,14) 112.3159 -DE/DX = 0.0 ! ! A27 A(9,12,21) 111.5135 -DE/DX = 0.0 ! ! A28 A(13,12,14) 110.7108 -DE/DX = 0.0 ! ! A29 A(13,12,21) 107.131 -DE/DX = 0.0 ! ! A30 A(14,12,21) 103.4895 -DE/DX = 0.0 ! ! A31 A(5,15,16) 110.6131 -DE/DX = 0.0 ! ! A32 A(5,15,17) 111.0629 -DE/DX = 0.0 ! ! A33 A(5,15,18) 109.9597 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.6503 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.6346 -DE/DX = 0.0 ! ! A36 A(17,15,18) 107.8393 -DE/DX = 0.0 ! ! A37 A(5,19,20) 108.8226 -DE/DX = 0.0 ! ! A38 A(12,21,22) 111.8413 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 56.3065 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) 179.9017 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -64.9246 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -63.6419 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 59.9532 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 175.1269 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 175.9546 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -60.4502 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 54.7235 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 52.3286 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -61.5153 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 174.4499 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -70.1165 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 176.0397 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 52.0048 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 172.5587 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 58.7148 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -65.32 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -65.5943 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 173.6762 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 54.393 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 56.1774 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -64.5521 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 176.1646 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 176.778 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 56.0485 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -63.2348 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) 64.3778 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -55.7841 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -177.274 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -61.1528 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -177.406 -DE/DX = 0.0 ! ! D33 D(5,6,9,12) 60.9458 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 61.0264 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) -55.2268 -DE/DX = 0.0 ! ! D36 D(7,6,9,12) -176.875 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) 175.3748 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 59.1217 -DE/DX = 0.0 ! ! D39 D(8,6,9,12) -62.5265 -DE/DX = 0.0 ! ! D40 D(6,9,12,13) 173.762 -DE/DX = 0.0 ! ! D41 D(6,9,12,14) -61.4604 -DE/DX = 0.0 ! ! D42 D(6,9,12,21) 54.1869 -DE/DX = 0.0 ! ! D43 D(10,9,12,13) -62.3485 -DE/DX = 0.0 ! ! D44 D(10,9,12,14) 62.4291 -DE/DX = 0.0 ! ! D45 D(10,9,12,21) 178.0764 -DE/DX = 0.0 ! ! D46 D(11,9,12,13) 51.9465 -DE/DX = 0.0 ! ! D47 D(11,9,12,14) 176.7241 -DE/DX = 0.0 ! ! D48 D(11,9,12,21) -67.6286 -DE/DX = 0.0 ! ! D49 D(9,12,21,22) 69.157 -DE/DX = 0.0 ! ! D50 D(13,12,21,22) -52.8599 -DE/DX = 0.0 ! ! D51 D(14,12,21,22) -169.8932 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.064874 -2.033951 0.859823 2 6 0 2.515980 -1.079915 0.578628 3 1 0 2.979200 -0.652301 1.468509 4 1 0 3.292296 -1.271687 -0.161175 5 6 0 1.463973 -0.137841 -0.004285 6 6 0 0.327867 0.039325 1.015997 7 1 0 0.775905 0.332124 1.968039 8 1 0 -0.125171 -0.941202 1.189750 9 6 0 -0.773424 1.047618 0.690547 10 1 0 -0.356438 2.052034 0.592938 11 1 0 -1.467377 1.082468 1.531411 12 6 0 -1.573292 0.771778 -0.568495 13 1 0 -2.403661 1.469179 -0.670538 14 1 0 -0.953704 0.779026 -1.460636 15 6 0 2.101117 1.188815 -0.390623 16 1 0 2.462031 1.713403 0.494324 17 1 0 1.388442 1.829190 -0.908694 18 1 0 2.942725 1.016089 -1.060275 19 8 0 0.967502 -0.687100 -1.227432 20 1 0 0.514658 -1.510399 -1.035600 21 8 0 -2.136297 -0.563978 -0.558651 22 8 0 -3.076433 -0.686755 0.333450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092132 0.000000 3 H 1.765063 1.090557 0.000000 4 H 1.769194 1.089381 1.771309 0.000000 5 C 2.168639 1.527746 2.174788 2.157077 0.000000 6 C 2.709254 2.496363 2.777171 3.448525 1.537239 7 H 2.913399 2.636698 2.464372 3.665785 2.141114 8 H 2.469666 2.714478 3.130222 3.689620 2.143942 9 C 4.192930 3.919069 4.192510 4.757592 2.625653 10 H 4.757021 4.249716 4.382526 4.992901 2.909661 11 H 4.758140 4.631503 4.773408 5.573273 3.527085 12 C 4.811284 4.633228 5.186768 5.292977 3.220360 13 H 5.880624 5.679891 6.168581 6.341587 4.240873 14 H 4.733834 4.433166 5.108456 4.891067 2.967620 15 C 3.457044 2.501738 2.759912 2.743287 1.521587 16 H 3.786025 2.795110 2.610183 3.166983 2.161443 17 H 4.302217 3.456350 3.786740 3.714684 2.166304 18 H 3.709467 2.694689 3.029787 2.482841 2.152528 19 O 2.715671 2.411211 3.363962 2.623606 1.429775 20 H 2.503978 2.606978 3.616747 2.921793 1.961817 21 O 4.671480 4.816977 5.503225 5.488939 3.667541 22 O 5.340884 5.611574 6.161187 6.414631 4.585919 6 7 8 9 10 6 C 0.000000 7 H 1.092178 0.000000 8 H 1.094014 1.743282 0.000000 9 C 1.528206 2.131746 2.150544 0.000000 10 H 2.167544 2.476125 3.060904 1.091905 0.000000 11 H 2.139322 2.405405 2.452242 1.090796 1.747849 12 C 2.580990 3.485115 2.850049 1.516925 2.113934 13 H 3.514275 4.285397 3.802910 2.165165 2.475321 14 H 2.885012 3.866146 3.266527 2.175370 2.488864 15 C 2.538568 2.837851 3.462790 3.074387 2.784262 16 H 2.762125 2.631119 3.771493 3.309070 2.840450 17 H 2.834232 3.300304 3.790721 2.800374 2.312826 18 H 3.478859 3.785975 4.278503 4.108058 3.832854 19 O 2.443318 3.359548 2.664821 3.117486 3.545338 20 H 2.577904 3.533411 2.384439 3.343979 4.012714 21 O 2.985899 3.958293 2.691436 2.452582 3.367132 22 O 3.547156 4.307030 3.083494 2.905067 3.868678 11 12 13 14 15 11 H 0.000000 12 C 2.125406 0.000000 13 H 2.423789 1.089171 0.000000 14 H 3.050948 1.086214 1.789677 0.000000 15 C 4.054587 3.702275 4.522166 3.262635 0.000000 16 H 4.112648 4.277858 5.009142 4.045018 1.090222 17 H 3.829805 3.163183 3.816592 2.625477 1.089212 18 H 5.115686 4.549280 5.379687 3.924111 1.089299 19 O 4.083041 3.003025 4.040348 2.427950 2.346143 20 H 4.152225 3.128267 4.186615 2.752855 3.196655 21 O 2.743465 1.449591 2.053712 2.003937 4.588703 22 O 2.674756 2.280406 2.471572 3.142171 5.554194 16 17 18 19 20 16 H 0.000000 17 H 1.770440 0.000000 18 H 1.770337 1.760655 0.000000 19 O 3.310661 2.571089 2.613484 0.000000 20 H 4.065198 3.454339 3.504178 0.959004 0.000000 21 O 5.238305 4.274759 5.342724 3.177420 2.854953 22 O 6.038312 5.273330 6.408776 4.334716 3.930473 21 22 21 O 0.000000 22 O 1.301835 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 2.067226 -1.997254 0.880851 2 6 0 2.509310 -1.047574 0.571945 3 1 0 2.985201 -0.599100 1.444707 4 1 0 3.274180 -1.251880 -0.176375 5 6 0 1.443580 -0.122580 -0.013385 6 6 0 0.323663 0.071620 1.021591 7 1 0 0.786011 0.386577 1.959616 8 1 0 -0.122005 -0.906850 1.223689 9 6 0 -0.787399 1.068118 0.693035 10 1 0 -0.376629 2.071949 0.567141 11 1 0 -1.467540 1.118044 1.544358 12 6 0 -1.606664 0.762082 -0.546404 13 1 0 -2.441751 1.453671 -0.649501 14 1 0 -1.001911 0.752838 -1.448650 15 6 0 2.068254 1.198160 -0.438422 16 1 0 2.441333 1.743053 0.429038 17 1 0 1.344240 1.824330 -0.958132 18 1 0 2.899477 1.014668 -1.118106 19 8 0 0.929497 -0.699935 -1.216147 20 1 0 0.483609 -1.520827 -0.999330 21 8 0 -2.163377 -0.575496 -0.498760 22 8 0 -3.088108 -0.683092 0.411223 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9390007 0.9061958 0.8719252 ********************************************************************** 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 -- -19.37199 -19.31972 -19.25368 -10.35155 -10.34449 Alpha occ. eigenvalues -- -10.29789 -10.29148 -10.27832 -10.27821 -1.30582 Alpha occ. eigenvalues -- -1.13242 -0.98523 -0.91307 -0.86456 -0.79997 Alpha occ. eigenvalues -- -0.78517 -0.70915 -0.66882 -0.62016 -0.60732 Alpha occ. eigenvalues -- -0.59551 -0.57787 -0.55429 -0.54980 -0.52244 Alpha occ. eigenvalues -- -0.50793 -0.48454 -0.47541 -0.46577 -0.46047 Alpha occ. eigenvalues -- -0.45182 -0.43776 -0.43120 -0.40565 -0.36721 Alpha occ. eigenvalues -- -0.36530 -0.35604 Alpha virt. eigenvalues -- 0.02793 0.03342 0.03783 0.04156 0.05204 Alpha virt. eigenvalues -- 0.05460 0.05611 0.05801 0.06212 0.07642 Alpha virt. eigenvalues -- 0.07863 0.08108 0.08545 0.10281 0.10403 Alpha virt. eigenvalues -- 0.11119 0.11423 0.11852 0.11915 0.12471 Alpha virt. eigenvalues -- 0.12904 0.13360 0.13532 0.14149 0.14306 Alpha virt. eigenvalues -- 0.14601 0.15034 0.15318 0.15615 0.16410 Alpha virt. eigenvalues -- 0.17242 0.17444 0.17809 0.18459 0.18829 Alpha virt. eigenvalues -- 0.19685 0.20185 0.20835 0.21524 0.22087 Alpha virt. eigenvalues -- 0.22214 0.22895 0.23277 0.23647 0.23914 Alpha virt. eigenvalues -- 0.24397 0.24620 0.25306 0.25803 0.26409 Alpha virt. eigenvalues -- 0.26743 0.27052 0.27131 0.27976 0.28348 Alpha virt. eigenvalues -- 0.28712 0.28943 0.29713 0.30317 0.30719 Alpha virt. eigenvalues -- 0.31190 0.31770 0.32484 0.32499 0.33462 Alpha virt. eigenvalues -- 0.33842 0.34717 0.35327 0.35593 0.36004 Alpha virt. eigenvalues -- 0.36321 0.36787 0.37284 0.37668 0.38010 Alpha virt. eigenvalues -- 0.38507 0.38832 0.39439 0.39973 0.40298 Alpha virt. eigenvalues -- 0.40632 0.40941 0.41150 0.41156 0.42072 Alpha virt. eigenvalues -- 0.42330 0.42945 0.43675 0.44118 0.44353 Alpha virt. eigenvalues -- 0.44646 0.45353 0.45475 0.46012 0.46366 Alpha virt. eigenvalues -- 0.46748 0.47618 0.48246 0.49064 0.49409 Alpha virt. eigenvalues -- 0.49452 0.50031 0.50818 0.51196 0.51214 Alpha virt. eigenvalues -- 0.52328 0.52943 0.53368 0.53672 0.54316 Alpha virt. eigenvalues -- 0.54677 0.54696 0.55213 0.55859 0.56055 Alpha virt. eigenvalues -- 0.57032 0.57503 0.57813 0.58447 0.58501 Alpha virt. eigenvalues -- 0.59650 0.59861 0.60154 0.61154 0.61610 Alpha virt. eigenvalues -- 0.61970 0.62699 0.63087 0.64213 0.64406 Alpha virt. eigenvalues -- 0.64735 0.65593 0.66397 0.67168 0.68181 Alpha virt. eigenvalues -- 0.68342 0.69420 0.69855 0.71141 0.71425 Alpha virt. eigenvalues -- 0.72865 0.73262 0.73713 0.74423 0.74603 Alpha virt. eigenvalues -- 0.74985 0.75946 0.76505 0.77594 0.78047 Alpha virt. eigenvalues -- 0.78740 0.79341 0.80017 0.80915 0.81361 Alpha virt. eigenvalues -- 0.82026 0.82364 0.83069 0.83630 0.84508 Alpha virt. eigenvalues -- 0.84764 0.84902 0.85835 0.86191 0.86495 Alpha virt. eigenvalues -- 0.86954 0.87394 0.87947 0.88361 0.89410 Alpha virt. eigenvalues -- 0.90075 0.90502 0.90987 0.91543 0.92374 Alpha virt. eigenvalues -- 0.93504 0.93827 0.94508 0.94868 0.95124 Alpha virt. eigenvalues -- 0.95850 0.96296 0.97452 0.97693 0.98297 Alpha virt. eigenvalues -- 0.98922 0.99284 1.00268 1.00702 1.00872 Alpha virt. eigenvalues -- 1.01505 1.01660 1.02355 1.03708 1.04084 Alpha virt. eigenvalues -- 1.05018 1.05416 1.06615 1.06945 1.08390 Alpha virt. eigenvalues -- 1.08978 1.09652 1.10517 1.10833 1.11211 Alpha virt. eigenvalues -- 1.11659 1.11741 1.12547 1.13744 1.14437 Alpha virt. eigenvalues -- 1.14917 1.15490 1.15999 1.16743 1.17767 Alpha virt. eigenvalues -- 1.18410 1.19597 1.19842 1.20623 1.20903 Alpha virt. eigenvalues -- 1.21839 1.22381 1.22988 1.23724 1.24371 Alpha virt. eigenvalues -- 1.25075 1.26248 1.26698 1.27710 1.28445 Alpha virt. eigenvalues -- 1.29566 1.29921 1.30621 1.31640 1.32071 Alpha virt. eigenvalues -- 1.33172 1.33464 1.34295 1.35256 1.35450 Alpha virt. eigenvalues -- 1.35929 1.36934 1.37487 1.39178 1.39672 Alpha virt. eigenvalues -- 1.40111 1.41175 1.41800 1.42414 1.43414 Alpha virt. eigenvalues -- 1.44580 1.44798 1.45282 1.45474 1.46467 Alpha virt. eigenvalues -- 1.47258 1.48116 1.48669 1.49561 1.50054 Alpha virt. eigenvalues -- 1.50683 1.51005 1.51508 1.52453 1.53703 Alpha virt. eigenvalues -- 1.54082 1.55698 1.56702 1.56878 1.57959 Alpha virt. eigenvalues -- 1.58176 1.58733 1.59135 1.59792 1.60804 Alpha virt. eigenvalues -- 1.61665 1.62301 1.62720 1.63178 1.63399 Alpha virt. eigenvalues -- 1.65020 1.65060 1.65800 1.66448 1.67108 Alpha virt. eigenvalues -- 1.68063 1.68560 1.68825 1.69774 1.71050 Alpha virt. eigenvalues -- 1.71135 1.71928 1.72911 1.73662 1.73899 Alpha virt. eigenvalues -- 1.75719 1.76036 1.76632 1.76934 1.77601 Alpha virt. eigenvalues -- 1.78236 1.78704 1.80111 1.80764 1.81273 Alpha virt. eigenvalues -- 1.82629 1.83008 1.83865 1.84692 1.85640 Alpha virt. eigenvalues -- 1.86100 1.86904 1.86991 1.87707 1.88846 Alpha virt. eigenvalues -- 1.90163 1.90933 1.91026 1.92017 1.93415 Alpha virt. eigenvalues -- 1.94051 1.95250 1.96101 1.97206 1.98423 Alpha virt. eigenvalues -- 2.00091 2.00163 2.00895 2.01542 2.01922 Alpha virt. eigenvalues -- 2.03025 2.03661 2.04340 2.05363 2.07308 Alpha virt. eigenvalues -- 2.07863 2.10226 2.10555 2.10996 2.11884 Alpha virt. eigenvalues -- 2.12776 2.13197 2.13819 2.15156 2.15617 Alpha virt. eigenvalues -- 2.16616 2.17407 2.18766 2.19941 2.20254 Alpha virt. eigenvalues -- 2.21648 2.22217 2.22885 2.24136 2.24790 Alpha virt. eigenvalues -- 2.25252 2.26039 2.27166 2.27327 2.28875 Alpha virt. eigenvalues -- 2.30351 2.30642 2.32492 2.33562 2.34582 Alpha virt. eigenvalues -- 2.35129 2.36415 2.37897 2.38660 2.40963 Alpha virt. eigenvalues -- 2.41872 2.42450 2.44623 2.46007 2.47299 Alpha virt. eigenvalues -- 2.48021 2.49425 2.51533 2.52208 2.53154 Alpha virt. eigenvalues -- 2.55287 2.56964 2.58527 2.60584 2.61163 Alpha virt. eigenvalues -- 2.62553 2.65382 2.66387 2.68541 2.70408 Alpha virt. eigenvalues -- 2.73250 2.73746 2.75286 2.76659 2.79857 Alpha virt. eigenvalues -- 2.83232 2.85344 2.85696 2.89015 2.90826 Alpha virt. eigenvalues -- 2.93779 2.95017 2.96908 2.98630 2.99385 Alpha virt. eigenvalues -- 3.01410 3.02548 3.04470 3.06194 3.07830 Alpha virt. eigenvalues -- 3.09910 3.11821 3.13870 3.17296 3.20404 Alpha virt. eigenvalues -- 3.21602 3.24926 3.25467 3.28249 3.30219 Alpha virt. eigenvalues -- 3.31639 3.31996 3.33234 3.34199 3.35817 Alpha virt. eigenvalues -- 3.37013 3.39159 3.40437 3.43363 3.43741 Alpha virt. eigenvalues -- 3.45321 3.46517 3.47958 3.48883 3.49552 Alpha virt. eigenvalues -- 3.51481 3.52398 3.53257 3.54898 3.55630 Alpha virt. eigenvalues -- 3.57078 3.57429 3.57935 3.59409 3.60807 Alpha virt. eigenvalues -- 3.61504 3.61766 3.62616 3.63943 3.65576 Alpha virt. eigenvalues -- 3.66229 3.67746 3.68048 3.69307 3.69711 Alpha virt. eigenvalues -- 3.70929 3.72761 3.73541 3.75241 3.76229 Alpha virt. eigenvalues -- 3.76935 3.77525 3.79161 3.80062 3.81090 Alpha virt. eigenvalues -- 3.82852 3.83236 3.83695 3.84424 3.86627 Alpha virt. eigenvalues -- 3.87602 3.88078 3.89783 3.89971 3.91868 Alpha virt. eigenvalues -- 3.92670 3.93975 3.94664 3.97123 3.97319 Alpha virt. eigenvalues -- 3.98675 3.99767 4.00303 4.01319 4.02188 Alpha virt. eigenvalues -- 4.04309 4.05692 4.06397 4.07570 4.07617 Alpha virt. eigenvalues -- 4.10215 4.11156 4.12831 4.13490 4.14505 Alpha virt. eigenvalues -- 4.15640 4.16920 4.18634 4.19607 4.20716 Alpha virt. eigenvalues -- 4.23095 4.24387 4.24919 4.25433 4.26167 Alpha virt. eigenvalues -- 4.27721 4.31010 4.32245 4.33365 4.34312 Alpha virt. eigenvalues -- 4.34978 4.36099 4.38263 4.40210 4.41762 Alpha virt. eigenvalues -- 4.42341 4.43024 4.45367 4.47643 4.48682 Alpha virt. eigenvalues -- 4.50310 4.50583 4.52786 4.53323 4.54961 Alpha virt. eigenvalues -- 4.55497 4.56859 4.57051 4.60958 4.61510 Alpha virt. eigenvalues -- 4.62053 4.64067 4.65186 4.66301 4.68151 Alpha virt. eigenvalues -- 4.68519 4.69570 4.70982 4.72279 4.73843 Alpha virt. eigenvalues -- 4.76592 4.78397 4.79127 4.81175 4.82218 Alpha virt. eigenvalues -- 4.83669 4.84210 4.85727 4.88598 4.90339 Alpha virt. eigenvalues -- 4.91394 4.93938 4.94614 4.95791 4.97733 Alpha virt. eigenvalues -- 4.97973 4.99012 5.01572 5.02430 5.04483 Alpha virt. eigenvalues -- 5.07230 5.07837 5.09789 5.10572 5.11221 Alpha virt. eigenvalues -- 5.12624 5.13676 5.14158 5.16481 5.17080 Alpha virt. eigenvalues -- 5.19179 5.20460 5.20734 5.23164 5.24164 Alpha virt. eigenvalues -- 5.25835 5.27536 5.28189 5.28830 5.30987 Alpha virt. eigenvalues -- 5.32526 5.35478 5.36339 5.37274 5.39103 Alpha virt. eigenvalues -- 5.41924 5.43584 5.43979 5.45096 5.47502 Alpha virt. eigenvalues -- 5.48330 5.49317 5.52196 5.54378 5.57739 Alpha virt. eigenvalues -- 5.58418 5.60084 5.62582 5.63734 5.65901 Alpha virt. eigenvalues -- 5.67106 5.67579 5.72451 5.72918 5.76907 Alpha virt. eigenvalues -- 5.83109 5.85913 5.86436 5.89575 5.90170 Alpha virt. eigenvalues -- 5.92608 5.94334 5.95026 5.96172 5.99379 Alpha virt. eigenvalues -- 6.01970 6.03908 6.05561 6.07168 6.10293 Alpha virt. eigenvalues -- 6.14706 6.19058 6.19384 6.21729 6.25428 Alpha virt. eigenvalues -- 6.27675 6.34969 6.40085 6.44287 6.49314 Alpha virt. eigenvalues -- 6.52048 6.58613 6.60005 6.60932 6.61987 Alpha virt. eigenvalues -- 6.64259 6.67360 6.68948 6.70736 6.72917 Alpha virt. eigenvalues -- 6.73926 6.76275 6.77375 6.80818 6.82558 Alpha virt. eigenvalues -- 6.88284 6.92486 6.98747 6.99624 7.08773 Alpha virt. eigenvalues -- 7.09329 7.15663 7.17532 7.20736 7.24935 Alpha virt. eigenvalues -- 7.26764 7.31415 7.35002 7.37897 7.44601 Alpha virt. eigenvalues -- 7.57489 7.68558 7.77247 7.94368 7.98940 Alpha virt. eigenvalues -- 8.27750 8.35471 13.25016 15.17775 17.04898 Alpha virt. eigenvalues -- 17.36731 17.59783 17.76193 18.26536 18.53214 Alpha virt. eigenvalues -- 19.43825 Beta occ. eigenvalues -- -19.36307 -19.30299 -19.25365 -10.35155 -10.34484 Beta occ. eigenvalues -- -10.29760 -10.29149 -10.27832 -10.27821 -1.27744 Beta occ. eigenvalues -- -1.13235 -0.95656 -0.90934 -0.85841 -0.79965 Beta occ. eigenvalues -- -0.77987 -0.70346 -0.66728 -0.60535 -0.59663 Beta occ. eigenvalues -- -0.57610 -0.57142 -0.55094 -0.53930 -0.50965 Beta occ. eigenvalues -- -0.49415 -0.47776 -0.47507 -0.46233 -0.45339 Beta occ. eigenvalues -- -0.44744 -0.43567 -0.42461 -0.40391 -0.35920 Beta occ. eigenvalues -- -0.34757 Beta virt. eigenvalues -- -0.03093 0.02818 0.03394 0.03803 0.04196 Beta virt. eigenvalues -- 0.05255 0.05483 0.05637 0.05827 0.06260 Beta virt. eigenvalues -- 0.07689 0.07886 0.08158 0.08582 0.10307 Beta virt. eigenvalues -- 0.10465 0.11172 0.11491 0.11890 0.11947 Beta virt. eigenvalues -- 0.12497 0.12947 0.13461 0.13619 0.14171 Beta virt. eigenvalues -- 0.14352 0.14630 0.15079 0.15384 0.15660 Beta virt. eigenvalues -- 0.16603 0.17391 0.17509 0.17854 0.18540 Beta virt. eigenvalues -- 0.19005 0.19784 0.20226 0.20909 0.21607 Beta virt. eigenvalues -- 0.22161 0.22310 0.23104 0.23449 0.23727 Beta virt. eigenvalues -- 0.23949 0.24579 0.24847 0.25544 0.25874 Beta virt. eigenvalues -- 0.26479 0.26841 0.27166 0.27398 0.28131 Beta virt. eigenvalues -- 0.28545 0.28824 0.28980 0.29751 0.30422 Beta virt. eigenvalues -- 0.30780 0.31244 0.31834 0.32483 0.32664 Beta virt. eigenvalues -- 0.33493 0.33869 0.34835 0.35424 0.35629 Beta virt. eigenvalues -- 0.36049 0.36351 0.36814 0.37337 0.37717 Beta virt. eigenvalues -- 0.38044 0.38522 0.38851 0.39450 0.40003 Beta virt. eigenvalues -- 0.40318 0.40683 0.40965 0.41173 0.41233 Beta virt. eigenvalues -- 0.42101 0.42370 0.42968 0.43702 0.44149 Beta virt. eigenvalues -- 0.44370 0.44680 0.45392 0.45542 0.46047 Beta virt. eigenvalues -- 0.46380 0.46781 0.47643 0.48318 0.49079 Beta virt. eigenvalues -- 0.49426 0.49523 0.50049 0.50862 0.51210 Beta virt. eigenvalues -- 0.51267 0.52356 0.52965 0.53404 0.53704 Beta virt. eigenvalues -- 0.54350 0.54691 0.54724 0.55268 0.55882 Beta virt. eigenvalues -- 0.56065 0.57049 0.57591 0.57877 0.58480 Beta virt. eigenvalues -- 0.58569 0.59731 0.59906 0.60204 0.61237 Beta virt. eigenvalues -- 0.61631 0.61997 0.62733 0.63136 0.64241 Beta virt. eigenvalues -- 0.64455 0.64771 0.65624 0.66464 0.67219 Beta virt. eigenvalues -- 0.68237 0.68374 0.69480 0.69880 0.71317 Beta virt. eigenvalues -- 0.71457 0.72902 0.73376 0.73820 0.74480 Beta virt. eigenvalues -- 0.74672 0.75058 0.76040 0.76571 0.77660 Beta virt. eigenvalues -- 0.78073 0.78820 0.79452 0.80143 0.80985 Beta virt. eigenvalues -- 0.81453 0.82077 0.82425 0.83306 0.83731 Beta virt. eigenvalues -- 0.84613 0.84812 0.84937 0.85949 0.86221 Beta virt. eigenvalues -- 0.86549 0.87091 0.87584 0.88024 0.88376 Beta virt. eigenvalues -- 0.89462 0.90158 0.90602 0.91062 0.91759 Beta virt. eigenvalues -- 0.92447 0.93537 0.93851 0.94633 0.94940 Beta virt. eigenvalues -- 0.95252 0.95868 0.96351 0.97482 0.97734 Beta virt. eigenvalues -- 0.98371 0.98968 0.99317 1.00366 1.00829 Beta virt. eigenvalues -- 1.00940 1.01643 1.01730 1.02440 1.03733 Beta virt. eigenvalues -- 1.04136 1.05066 1.05555 1.06696 1.07116 Beta virt. eigenvalues -- 1.08429 1.09279 1.09733 1.10566 1.10860 Beta virt. eigenvalues -- 1.11297 1.11695 1.11768 1.12594 1.13801 Beta virt. eigenvalues -- 1.14469 1.14953 1.15524 1.16023 1.16824 Beta virt. eigenvalues -- 1.17774 1.18476 1.19629 1.19865 1.20680 Beta virt. eigenvalues -- 1.20926 1.21884 1.22390 1.23005 1.23767 Beta virt. eigenvalues -- 1.24457 1.25178 1.26309 1.26727 1.27755 Beta virt. eigenvalues -- 1.28484 1.29617 1.30010 1.30669 1.31713 Beta virt. eigenvalues -- 1.32103 1.33205 1.33559 1.34358 1.35285 Beta virt. eigenvalues -- 1.35528 1.36043 1.36979 1.37558 1.39318 Beta virt. eigenvalues -- 1.39761 1.40141 1.41244 1.41855 1.42519 Beta virt. eigenvalues -- 1.43496 1.44590 1.44927 1.45403 1.45600 Beta virt. eigenvalues -- 1.46515 1.47298 1.48148 1.48702 1.49639 Beta virt. eigenvalues -- 1.50093 1.50698 1.51033 1.51608 1.52577 Beta virt. eigenvalues -- 1.53746 1.54159 1.55725 1.56791 1.56976 Beta virt. eigenvalues -- 1.58014 1.58237 1.58812 1.59209 1.59835 Beta virt. eigenvalues -- 1.60910 1.61761 1.62352 1.62751 1.63248 Beta virt. eigenvalues -- 1.63505 1.65053 1.65117 1.65839 1.66561 Beta virt. eigenvalues -- 1.67181 1.68172 1.68594 1.68849 1.69851 Beta virt. eigenvalues -- 1.71112 1.71217 1.71958 1.72928 1.73704 Beta virt. eigenvalues -- 1.73939 1.75830 1.76147 1.76689 1.77011 Beta virt. eigenvalues -- 1.77647 1.78305 1.78771 1.80134 1.80844 Beta virt. eigenvalues -- 1.81356 1.82654 1.83120 1.84026 1.84771 Beta virt. eigenvalues -- 1.85688 1.86192 1.87010 1.87094 1.87775 Beta virt. eigenvalues -- 1.88885 1.90229 1.90980 1.91094 1.92133 Beta virt. eigenvalues -- 1.93454 1.94138 1.95299 1.96148 1.97326 Beta virt. eigenvalues -- 1.98767 2.00155 2.00243 2.01016 2.01876 Beta virt. eigenvalues -- 2.02061 2.03124 2.03894 2.04845 2.05494 Beta virt. eigenvalues -- 2.07354 2.07944 2.10317 2.10814 2.11122 Beta virt. eigenvalues -- 2.12118 2.12960 2.13753 2.14376 2.15268 Beta virt. eigenvalues -- 2.16069 2.16971 2.17744 2.19040 2.20364 Beta virt. eigenvalues -- 2.20430 2.21786 2.22408 2.23420 2.24206 Beta virt. eigenvalues -- 2.24968 2.25747 2.26264 2.27474 2.27812 Beta virt. eigenvalues -- 2.29124 2.30680 2.30753 2.32757 2.33801 Beta virt. eigenvalues -- 2.34945 2.35447 2.36809 2.37977 2.39071 Beta virt. eigenvalues -- 2.41218 2.42020 2.42630 2.44996 2.46082 Beta virt. eigenvalues -- 2.47444 2.48296 2.49761 2.51709 2.52379 Beta virt. eigenvalues -- 2.53533 2.55459 2.57171 2.58758 2.60731 Beta virt. eigenvalues -- 2.61423 2.62753 2.65752 2.66628 2.68710 Beta virt. eigenvalues -- 2.70800 2.73495 2.74418 2.75508 2.76754 Beta virt. eigenvalues -- 2.79984 2.83446 2.85586 2.86119 2.89242 Beta virt. eigenvalues -- 2.90934 2.94021 2.95224 2.97004 2.99119 Beta virt. eigenvalues -- 2.99537 3.01722 3.02963 3.04739 3.06533 Beta virt. eigenvalues -- 3.07985 3.10004 3.11907 3.14087 3.17431 Beta virt. eigenvalues -- 3.20538 3.21932 3.25082 3.26227 3.28714 Beta virt. eigenvalues -- 3.30347 3.31839 3.32071 3.33404 3.34278 Beta virt. eigenvalues -- 3.35873 3.37061 3.39302 3.40465 3.43414 Beta virt. eigenvalues -- 3.43915 3.45345 3.46788 3.48226 3.48938 Beta virt. eigenvalues -- 3.49714 3.51544 3.52430 3.53354 3.54980 Beta virt. eigenvalues -- 3.55678 3.57186 3.57482 3.57955 3.59491 Beta virt. eigenvalues -- 3.60854 3.61580 3.61809 3.62651 3.63981 Beta virt. eigenvalues -- 3.65638 3.66262 3.67789 3.68096 3.69359 Beta virt. eigenvalues -- 3.69783 3.71036 3.72791 3.73589 3.75271 Beta virt. eigenvalues -- 3.76249 3.76971 3.77571 3.79209 3.80109 Beta virt. eigenvalues -- 3.81105 3.82866 3.83300 3.83735 3.84490 Beta virt. eigenvalues -- 3.86718 3.87688 3.88119 3.89824 3.90008 Beta virt. eigenvalues -- 3.91902 3.92699 3.94016 3.94742 3.97150 Beta virt. eigenvalues -- 3.97396 3.98706 3.99794 4.00325 4.01404 Beta virt. eigenvalues -- 4.02296 4.04339 4.05743 4.06447 4.07623 Beta virt. eigenvalues -- 4.07694 4.10278 4.11217 4.12938 4.13645 Beta virt. eigenvalues -- 4.14648 4.15726 4.17154 4.18736 4.19840 Beta virt. eigenvalues -- 4.20871 4.23155 4.24487 4.25029 4.25547 Beta virt. eigenvalues -- 4.26288 4.27830 4.31199 4.32334 4.33605 Beta virt. eigenvalues -- 4.34568 4.35060 4.36892 4.38540 4.41112 Beta virt. eigenvalues -- 4.41788 4.42424 4.43368 4.46311 4.47777 Beta virt. eigenvalues -- 4.48824 4.50347 4.50774 4.53135 4.53774 Beta virt. eigenvalues -- 4.55049 4.55565 4.57027 4.57314 4.61029 Beta virt. eigenvalues -- 4.61533 4.62433 4.64155 4.65240 4.66391 Beta virt. eigenvalues -- 4.68352 4.68967 4.69877 4.71207 4.72342 Beta virt. eigenvalues -- 4.73952 4.76767 4.78527 4.79856 4.81311 Beta virt. eigenvalues -- 4.82416 4.83769 4.84248 4.85976 4.88629 Beta virt. eigenvalues -- 4.90391 4.91506 4.94060 4.94835 4.95880 Beta virt. eigenvalues -- 4.97841 4.98044 4.99105 5.01630 5.02532 Beta virt. eigenvalues -- 5.04582 5.07287 5.07865 5.09831 5.10604 Beta virt. eigenvalues -- 5.11256 5.12652 5.13699 5.14203 5.16527 Beta virt. eigenvalues -- 5.17142 5.19243 5.20543 5.20820 5.23216 Beta virt. eigenvalues -- 5.24245 5.25852 5.27566 5.28219 5.28870 Beta virt. eigenvalues -- 5.31029 5.32568 5.35524 5.36373 5.37311 Beta virt. eigenvalues -- 5.39171 5.41963 5.43609 5.44028 5.45115 Beta virt. eigenvalues -- 5.47544 5.48364 5.49371 5.52241 5.54389 Beta virt. eigenvalues -- 5.57763 5.58468 5.60140 5.62846 5.63818 Beta virt. eigenvalues -- 5.66124 5.67152 5.67732 5.72631 5.73108 Beta virt. eigenvalues -- 5.77027 5.83155 5.85968 5.86692 5.89674 Beta virt. eigenvalues -- 5.90244 5.93403 5.94650 5.95509 5.97510 Beta virt. eigenvalues -- 5.99445 6.02357 6.04525 6.05689 6.07677 Beta virt. eigenvalues -- 6.10451 6.15255 6.19301 6.20093 6.24879 Beta virt. eigenvalues -- 6.28732 6.30266 6.36085 6.40361 6.46253 Beta virt. eigenvalues -- 6.51212 6.53295 6.58666 6.60515 6.61896 Beta virt. eigenvalues -- 6.63234 6.64436 6.68509 6.69935 6.72277 Beta virt. eigenvalues -- 6.73523 6.75188 6.76992 6.81112 6.82608 Beta virt. eigenvalues -- 6.86132 6.88707 6.93933 7.01014 7.03552 Beta virt. eigenvalues -- 7.09029 7.09821 7.18938 7.19351 7.21065 Beta virt. eigenvalues -- 7.25946 7.28115 7.32910 7.36208 7.38262 Beta virt. eigenvalues -- 7.47522 7.57623 7.68602 7.78232 7.95663 Beta virt. eigenvalues -- 7.98967 8.28765 8.35501 13.27896 15.19150 Beta virt. eigenvalues -- 17.04911 17.36745 17.59787 17.76189 18.26541 Beta virt. eigenvalues -- 18.53218 19.43829 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.375718 0.485636 0.018270 -0.002763 -0.071803 -0.023210 2 C 0.485636 7.240180 0.477582 0.449550 -0.552041 -0.030062 3 H 0.018270 0.477582 0.365948 0.000337 -0.058587 -0.014507 4 H -0.002763 0.449550 0.000337 0.402493 -0.025076 -0.005451 5 C -0.071803 -0.552041 -0.058587 -0.025076 5.906504 0.007718 6 C -0.023210 -0.030062 -0.014507 -0.005451 0.007718 6.174584 7 H -0.011041 -0.049982 -0.032088 0.004049 -0.081523 0.313896 8 H -0.029571 -0.143044 -0.002290 -0.006862 -0.120947 0.409492 9 C 0.009947 0.030115 0.009846 -0.002543 0.126093 -0.110686 10 H -0.000099 -0.000135 -0.001321 0.000137 -0.010968 -0.021789 11 H 0.001726 0.010949 0.002621 0.000038 0.000712 -0.137728 12 C 0.001740 -0.000384 0.001204 0.002781 -0.037206 0.100237 13 H -0.000008 -0.000028 -0.000034 0.000020 0.001960 0.005707 14 H -0.001025 -0.005339 0.000841 0.000995 -0.036463 0.009793 15 C -0.005728 -0.209648 -0.025421 -0.051281 -0.739893 -0.040130 16 H -0.003943 -0.045251 -0.002698 -0.004132 -0.052200 -0.017849 17 H 0.000240 0.026757 0.002596 -0.002489 -0.067641 -0.045188 18 H 0.001223 -0.047619 -0.007126 -0.017104 -0.127987 0.008034 19 O 0.013094 0.051558 0.001293 -0.018575 -0.634301 0.064090 20 H -0.003062 -0.017474 -0.005799 0.010430 0.039248 0.010791 21 O 0.000603 0.010496 -0.000154 0.000708 0.034502 -0.021264 22 O 0.000632 0.000105 -0.000054 -0.000106 -0.005433 0.026049 7 8 9 10 11 12 1 H -0.011041 -0.029571 0.009947 -0.000099 0.001726 0.001740 2 C -0.049982 -0.143044 0.030115 -0.000135 0.010949 -0.000384 3 H -0.032088 -0.002290 0.009846 -0.001321 0.002621 0.001204 4 H 0.004049 -0.006862 -0.002543 0.000137 0.000038 0.002781 5 C -0.081523 -0.120947 0.126093 -0.010968 0.000712 -0.037206 6 C 0.313896 0.409492 -0.110686 -0.021789 -0.137728 0.100237 7 H 1.043633 -0.169647 -0.283700 0.062086 -0.151655 -0.021423 8 H -0.169647 0.708294 -0.051922 -0.023323 0.019559 0.021830 9 C -0.283700 -0.051922 6.057325 0.408960 0.483878 -0.182814 10 H 0.062086 -0.023323 0.408960 0.666381 -0.128480 -0.100246 11 H -0.151655 0.019559 0.483878 -0.128480 0.772496 -0.043606 12 C -0.021423 0.021830 -0.182814 -0.100246 -0.043606 5.971847 13 H -0.000064 0.008609 -0.044026 -0.021369 -0.036577 0.470813 14 H -0.017993 0.023200 -0.053630 -0.003072 0.039535 0.214061 15 C 0.039644 0.057374 -0.042316 0.002786 -0.002717 -0.022057 16 H -0.009469 0.014077 0.010012 -0.019020 0.002063 0.007091 17 H 0.001288 0.001548 0.000955 -0.015996 -0.000460 -0.001702 18 H 0.001133 0.002898 0.003597 0.005239 -0.000118 -0.000983 19 O 0.013117 0.007754 -0.006921 0.002608 -0.001876 -0.049666 20 H 0.009175 0.007208 -0.010763 0.000990 -0.004060 0.018056 21 O 0.032679 -0.069376 0.030885 0.013753 -0.014822 -0.078484 22 O 0.009378 -0.017036 -0.015357 0.021464 -0.054837 -0.038255 13 14 15 16 17 18 1 H -0.000008 -0.001025 -0.005728 -0.003943 0.000240 0.001223 2 C -0.000028 -0.005339 -0.209648 -0.045251 0.026757 -0.047619 3 H -0.000034 0.000841 -0.025421 -0.002698 0.002596 -0.007126 4 H 0.000020 0.000995 -0.051281 -0.004132 -0.002489 -0.017104 5 C 0.001960 -0.036463 -0.739893 -0.052200 -0.067641 -0.127987 6 C 0.005707 0.009793 -0.040130 -0.017849 -0.045188 0.008034 7 H -0.000064 -0.017993 0.039644 -0.009469 0.001288 0.001133 8 H 0.008609 0.023200 0.057374 0.014077 0.001548 0.002898 9 C -0.044026 -0.053630 -0.042316 0.010012 0.000955 0.003597 10 H -0.021369 -0.003072 0.002786 -0.019020 -0.015996 0.005239 11 H -0.036577 0.039535 -0.002717 0.002063 -0.000460 -0.000118 12 C 0.470813 0.214061 -0.022057 0.007091 -0.001702 -0.000983 13 H 0.563225 -0.132341 0.004199 0.000606 -0.000131 0.000126 14 H -0.132341 0.598751 -0.032665 0.002364 0.002632 -0.005771 15 C 0.004199 -0.032665 7.064486 0.420747 0.357017 0.584815 16 H 0.000606 0.002364 0.420747 0.374508 -0.007934 0.013415 17 H -0.000131 0.002632 0.357017 -0.007934 0.446153 -0.033679 18 H 0.000126 -0.005771 0.584815 0.013415 -0.033679 0.449361 19 O -0.002406 0.029025 0.061833 -0.001246 0.041864 -0.000898 20 H 0.004290 -0.014150 -0.007525 0.001828 -0.009557 0.002254 21 O -0.141675 0.131720 0.000044 -0.001472 -0.000663 0.000055 22 O 0.025440 -0.010776 0.000777 0.000143 0.000333 -0.000093 19 20 21 22 1 H 0.013094 -0.003062 0.000603 0.000632 2 C 0.051558 -0.017474 0.010496 0.000105 3 H 0.001293 -0.005799 -0.000154 -0.000054 4 H -0.018575 0.010430 0.000708 -0.000106 5 C -0.634301 0.039248 0.034502 -0.005433 6 C 0.064090 0.010791 -0.021264 0.026049 7 H 0.013117 0.009175 0.032679 0.009378 8 H 0.007754 0.007208 -0.069376 -0.017036 9 C -0.006921 -0.010763 0.030885 -0.015357 10 H 0.002608 0.000990 0.013753 0.021464 11 H -0.001876 -0.004060 -0.014822 -0.054837 12 C -0.049666 0.018056 -0.078484 -0.038255 13 H -0.002406 0.004290 -0.141675 0.025440 14 H 0.029025 -0.014150 0.131720 -0.010776 15 C 0.061833 -0.007525 0.000044 0.000777 16 H -0.001246 0.001828 -0.001472 0.000143 17 H 0.041864 -0.009557 -0.000663 0.000333 18 H -0.000898 0.002254 0.000055 -0.000093 19 O 9.264550 0.051457 -0.014288 0.002675 20 H 0.051457 0.807872 0.001624 -0.000347 21 O -0.014288 0.001624 8.540637 -0.278606 22 O 0.002675 -0.000347 -0.278606 8.715431 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.002062 -0.000832 0.001222 -0.002759 0.002990 0.000236 2 C -0.000832 -0.003516 0.000498 -0.001711 0.003390 0.002655 3 H 0.001222 0.000498 0.000357 -0.001125 -0.001333 -0.000434 4 H -0.002759 -0.001711 -0.001125 0.005057 -0.001976 0.000282 5 C 0.002990 0.003390 -0.001333 -0.001976 -0.013811 -0.003516 6 C 0.000236 0.002655 -0.000434 0.000282 -0.003516 0.002002 7 H -0.002530 -0.004862 0.000675 0.000024 0.014572 0.021455 8 H 0.000851 0.003796 -0.000621 0.000833 -0.009885 -0.010688 9 C 0.000514 0.000189 0.000043 -0.000001 -0.002658 -0.005442 10 H 0.000431 0.000480 0.000003 -0.000202 0.010519 -0.025785 11 H -0.000229 -0.000213 0.000017 0.000095 -0.003306 0.015619 12 C 0.000368 0.000326 0.000039 -0.000060 -0.006152 -0.000425 13 H 0.000024 0.000092 0.000030 -0.000024 0.000762 0.000966 14 H 0.000188 0.000654 0.000006 -0.000011 -0.006177 -0.003123 15 C -0.001279 -0.000036 0.000574 0.001308 0.013529 0.004094 16 H -0.000072 0.000258 -0.000527 0.000756 -0.009513 -0.000198 17 H -0.000233 -0.000210 0.000030 0.000316 -0.003047 0.001094 18 H 0.000147 0.000381 0.000316 -0.000798 0.008457 0.000707 19 O 0.000118 -0.000636 0.000255 -0.000639 0.004251 0.001566 20 H -0.000574 0.000374 0.000011 0.000556 -0.000890 -0.000444 21 O -0.000825 -0.000784 0.000061 0.000167 0.001967 0.008445 22 O 0.000192 -0.000258 -0.000055 -0.000040 0.000223 -0.002922 7 8 9 10 11 12 1 H -0.002530 0.000851 0.000514 0.000431 -0.000229 0.000368 2 C -0.004862 0.003796 0.000189 0.000480 -0.000213 0.000326 3 H 0.000675 -0.000621 0.000043 0.000003 0.000017 0.000039 4 H 0.000024 0.000833 -0.000001 -0.000202 0.000095 -0.000060 5 C 0.014572 -0.009885 -0.002658 0.010519 -0.003306 -0.006152 6 C 0.021455 -0.010688 -0.005442 -0.025785 0.015619 -0.000425 7 H -0.033741 0.019790 -0.007801 -0.018679 0.013337 0.001597 8 H 0.019790 -0.011662 -0.002043 -0.000542 -0.000500 0.001795 9 C -0.007801 -0.002043 0.043653 0.007578 -0.011456 0.000279 10 H -0.018679 -0.000542 0.007578 0.058315 -0.019995 0.005793 11 H 0.013337 -0.000500 -0.011456 -0.019995 0.000044 -0.004066 12 C 0.001597 0.001795 0.000279 0.005793 -0.004066 -0.032143 13 H 0.000215 -0.000597 -0.000804 -0.004357 0.004152 -0.001821 14 H 0.002724 0.000651 0.005479 0.000033 -0.004816 0.013662 15 C -0.005094 0.004185 -0.003342 -0.008874 0.002900 0.001793 16 H 0.003284 -0.000425 0.000317 -0.001763 0.000341 -0.000955 17 H 0.000251 0.000786 0.001955 -0.005707 0.001132 -0.000592 18 H -0.000631 -0.000080 -0.000838 0.000939 -0.000167 0.000586 19 O -0.001424 -0.001104 0.001037 0.002424 -0.000881 -0.000487 20 H -0.000230 0.000978 -0.000607 -0.000676 0.000419 0.000466 21 O -0.000943 0.006666 -0.017354 -0.007028 0.008054 -0.000936 22 O -0.002994 -0.000573 0.008566 0.002849 -0.002985 0.006886 13 14 15 16 17 18 1 H 0.000024 0.000188 -0.001279 -0.000072 -0.000233 0.000147 2 C 0.000092 0.000654 -0.000036 0.000258 -0.000210 0.000381 3 H 0.000030 0.000006 0.000574 -0.000527 0.000030 0.000316 4 H -0.000024 -0.000011 0.001308 0.000756 0.000316 -0.000798 5 C 0.000762 -0.006177 0.013529 -0.009513 -0.003047 0.008457 6 C 0.000966 -0.003123 0.004094 -0.000198 0.001094 0.000707 7 H 0.000215 0.002724 -0.005094 0.003284 0.000251 -0.000631 8 H -0.000597 0.000651 0.004185 -0.000425 0.000786 -0.000080 9 C -0.000804 0.005479 -0.003342 0.000317 0.001955 -0.000838 10 H -0.004357 0.000033 -0.008874 -0.001763 -0.005707 0.000939 11 H 0.004152 -0.004816 0.002900 0.000341 0.001132 -0.000167 12 C -0.001821 0.013662 0.001793 -0.000955 -0.000592 0.000586 13 H 0.011282 0.000217 0.000033 -0.000061 -0.000108 0.000078 14 H 0.000217 -0.016311 0.006156 -0.000184 0.000696 0.000182 15 C 0.000033 0.006156 -0.013388 0.007953 0.001634 -0.007524 16 H -0.000061 -0.000184 0.007953 -0.001433 0.002101 -0.000111 17 H -0.000108 0.000696 0.001634 0.002101 0.002588 -0.001901 18 H 0.000078 0.000182 -0.007524 -0.000111 -0.001901 0.000603 19 O 0.000081 -0.000109 -0.003301 0.000048 -0.000539 -0.000242 20 H -0.000016 0.000856 0.000070 0.000178 0.000092 -0.000230 21 O -0.007994 -0.001118 -0.000341 0.000254 0.000227 -0.000145 22 O -0.001495 0.002715 -0.000800 -0.000032 -0.000213 0.000021 19 20 21 22 1 H 0.000118 -0.000574 -0.000825 0.000192 2 C -0.000636 0.000374 -0.000784 -0.000258 3 H 0.000255 0.000011 0.000061 -0.000055 4 H -0.000639 0.000556 0.000167 -0.000040 5 C 0.004251 -0.000890 0.001967 0.000223 6 C 0.001566 -0.000444 0.008445 -0.002922 7 H -0.001424 -0.000230 -0.000943 -0.002994 8 H -0.001104 0.000978 0.006666 -0.000573 9 C 0.001037 -0.000607 -0.017354 0.008566 10 H 0.002424 -0.000676 -0.007028 0.002849 11 H -0.000881 0.000419 0.008054 -0.002985 12 C -0.000487 0.000466 -0.000936 0.006886 13 H 0.000081 -0.000016 -0.007994 -0.001495 14 H -0.000109 0.000856 -0.001118 0.002715 15 C -0.003301 0.000070 -0.000341 -0.000800 16 H 0.000048 0.000178 0.000254 -0.000032 17 H -0.000539 0.000092 0.000227 -0.000213 18 H -0.000242 -0.000230 -0.000145 0.000021 19 O 0.001639 -0.000619 -0.000678 0.000326 20 H -0.000619 0.000777 -0.000360 -0.000282 21 O -0.000678 -0.000360 0.465126 -0.162622 22 O 0.000326 -0.000282 -0.162622 0.857383 Mulliken charges and spin densities: 1 2 1 H 0.243424 0.000011 2 C -1.681922 0.000035 3 H 0.269542 0.000041 4 H 0.264844 0.000047 5 C 2.505332 -0.001603 6 C -0.662524 0.006147 7 H 0.298507 -0.001003 8 H 0.352175 0.001610 9 C -0.366934 0.017263 10 H 0.161414 -0.004243 11 H 0.243360 -0.002505 12 C -0.232836 -0.014049 13 H 0.293666 0.000655 14 H 0.260307 0.002369 15 C -1.414341 0.000246 16 H 0.318357 0.000217 17 H 0.304056 0.000351 18 H 0.169228 -0.000252 19 O -0.874743 0.001087 20 H 0.107515 -0.000153 21 O -0.176901 0.289837 22 O -0.381527 0.703891 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.904112 0.000133 5 C 2.505332 -0.001603 6 C -0.011842 0.006754 9 C 0.037841 0.010515 12 C 0.321137 -0.011024 15 C -0.622700 0.000562 19 O -0.767228 0.000934 21 O -0.176901 0.289837 22 O -0.381527 0.703891 Electronic spatial extent (au): = 1462.8917 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9554 Y= 1.5032 Z= 0.8657 Tot= 2.6139 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.8197 YY= -53.4035 ZZ= -57.6878 XY= -3.9403 XZ= 3.6764 YZ= -0.4595 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8494 YY= 4.5668 ZZ= 0.2826 XY= -3.9403 XZ= 3.6764 YZ= -0.4595 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.9891 YYY= -9.9281 ZZZ= -0.0628 XYY= -4.4540 XXY= 11.6212 XXZ= -6.2280 XZZ= -8.2340 YZZ= 0.4085 YYZ= -3.9484 XYZ= 0.2546 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1332.8121 YYYY= -330.4809 ZZZZ= -270.5815 XXXY= -23.6032 XXXZ= 10.9091 YYYX= 1.4355 YYYZ= 7.7852 ZZZX= 3.1601 ZZZY= 3.2249 XXYY= -277.0015 XXZZ= -253.5018 YYZZ= -99.6648 XXYZ= 1.5743 YYXZ= 1.4173 ZZXY= 6.3143 N-N= 5.028790682814D+02 E-N=-2.085939414926D+03 KE= 4.593199228456D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.00154 -0.00055 -0.00051 2 C(13) -0.00001 -0.01447 -0.00516 -0.00483 3 H(1) 0.00001 0.02761 0.00985 0.00921 4 H(1) 0.00000 -0.01659 -0.00592 -0.00553 5 C(13) 0.00002 0.02750 0.00981 0.00917 6 C(13) -0.00059 -0.66110 -0.23590 -0.22052 7 H(1) 0.00005 0.21207 0.07567 0.07074 8 H(1) 0.00001 0.03163 0.01129 0.01055 9 C(13) 0.00640 7.19448 2.56717 2.39982 10 H(1) -0.00041 -1.81250 -0.64674 -0.60458 11 H(1) -0.00002 -0.09321 -0.03326 -0.03109 12 C(13) -0.01057 -11.88722 -4.24166 -3.96515 13 H(1) 0.00376 16.79058 5.99130 5.60074 14 H(1) 0.00006 0.25940 0.09256 0.08652 15 C(13) -0.00004 -0.04836 -0.01725 -0.01613 16 H(1) 0.00000 -0.01136 -0.00405 -0.00379 17 H(1) 0.00000 -0.00952 -0.00340 -0.00318 18 H(1) -0.00001 -0.03150 -0.01124 -0.01051 19 O(17) 0.00030 -0.18020 -0.06430 -0.06011 20 H(1) -0.00001 -0.06329 -0.02258 -0.02111 21 O(17) 0.04114 -24.93864 -8.89873 -8.31863 22 O(17) 0.03999 -24.24370 -8.65076 -8.08683 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001881 -0.000875 -0.001007 2 Atom 0.001926 -0.001014 -0.000913 3 Atom 0.001317 -0.000729 -0.000588 4 Atom 0.001325 -0.000659 -0.000666 5 Atom 0.004003 -0.001987 -0.002015 6 Atom 0.005857 -0.003883 -0.001974 7 Atom 0.002404 -0.001656 -0.000749 8 Atom 0.007903 -0.006020 -0.001883 9 Atom -0.006457 -0.006536 0.012993 10 Atom -0.000309 0.002977 -0.002668 11 Atom -0.000716 0.002052 -0.001337 12 Atom -0.003795 0.010624 -0.006829 13 Atom -0.009008 0.015942 -0.006934 14 Atom 0.001355 0.001055 -0.002410 15 Atom 0.001717 -0.000677 -0.001041 16 Atom 0.001181 -0.000392 -0.000789 17 Atom 0.001369 -0.000265 -0.001105 18 Atom 0.001158 -0.000538 -0.000620 19 Atom 0.008765 -0.005526 -0.003239 20 Atom 0.005403 -0.002483 -0.002921 21 Atom 0.325622 -0.623253 0.297631 22 Atom 0.621965 -1.210111 0.588147 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000903 0.000532 -0.000178 2 Atom -0.000261 0.000346 -0.000046 3 Atom -0.000002 0.000499 0.000003 4 Atom -0.000229 -0.000063 0.000006 5 Atom 0.000704 0.000006 0.000037 6 Atom 0.002445 0.003375 0.000984 7 Atom 0.001211 0.002410 0.000642 8 Atom -0.001536 0.006349 -0.000825 9 Atom 0.011371 0.012031 0.012437 10 Atom 0.004930 0.000722 0.000864 11 Atom 0.007679 0.003572 0.007129 12 Atom 0.013608 -0.003293 -0.002110 13 Atom 0.003850 -0.002320 -0.006701 14 Atom 0.009000 -0.006722 -0.008017 15 Atom 0.001089 -0.000290 -0.000073 16 Atom 0.000911 0.000135 0.000073 17 Atom 0.001688 -0.000706 -0.000404 18 Atom 0.000558 -0.000380 -0.000108 19 Atom -0.000545 -0.005083 0.000219 20 Atom -0.002849 -0.002894 0.000793 21 Atom -0.411072 1.165273 -0.439401 22 Atom -0.765413 2.126362 -0.748404 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0012 -0.614 -0.219 -0.205 0.2118 0.9144 0.3451 1 H(1) Bbb -0.0011 -0.585 -0.209 -0.195 -0.2528 -0.2898 0.9231 Bcc 0.0022 1.199 0.428 0.400 0.9441 -0.2827 0.1697 Baa -0.0010 -0.139 -0.050 -0.047 0.0660 0.9823 0.1751 2 C(13) Bbb -0.0010 -0.128 -0.046 -0.043 -0.1325 -0.1653 0.9773 Bcc 0.0020 0.267 0.095 0.089 0.9890 -0.0877 0.1193 Baa -0.0007 -0.389 -0.139 -0.130 0.0426 0.9845 -0.1699 3 H(1) Bbb -0.0007 -0.379 -0.135 -0.126 -0.2350 0.1751 0.9561 Bcc 0.0014 0.768 0.274 0.256 0.9711 -0.0008 0.2389 Baa -0.0007 -0.366 -0.130 -0.122 0.1156 0.9888 0.0940 4 H(1) Bbb -0.0007 -0.356 -0.127 -0.119 0.0202 -0.0969 0.9951 Bcc 0.0014 0.722 0.258 0.241 0.9931 -0.1131 -0.0312 Baa -0.0021 -0.280 -0.100 -0.093 -0.1021 0.8870 -0.4504 5 C(13) Bbb -0.0020 -0.268 -0.096 -0.089 -0.0534 0.4472 0.8928 Bcc 0.0041 0.548 0.196 0.183 0.9933 0.1152 0.0018 Baa -0.0045 -0.602 -0.215 -0.201 -0.1882 0.9737 -0.1286 6 C(13) Bbb -0.0032 -0.433 -0.154 -0.144 -0.3605 0.0533 0.9312 Bcc 0.0077 1.035 0.369 0.345 0.9136 0.2216 0.3410 Baa -0.0021 -1.096 -0.391 -0.366 -0.5020 0.1543 0.8510 7 H(1) Bbb -0.0020 -1.059 -0.378 -0.353 -0.1279 0.9599 -0.2495 Bcc 0.0040 2.155 0.769 0.719 0.8554 0.2341 0.4621 Baa -0.0062 -3.308 -1.180 -1.103 0.0672 0.9936 0.0910 8 H(1) Bbb -0.0050 -2.669 -0.952 -0.890 -0.4458 -0.0517 0.8936 Bcc 0.0112 5.977 2.133 1.994 0.8926 -0.1007 0.4394 Baa -0.0179 -2.398 -0.856 -0.800 -0.6961 0.7178 -0.0179 9 C(13) Bbb -0.0088 -1.185 -0.423 -0.395 -0.5704 -0.5377 0.6209 Bcc 0.0267 3.584 1.279 1.195 0.4360 0.4424 0.7837 Baa -0.0039 -2.064 -0.736 -0.688 0.8137 -0.5766 -0.0741 10 H(1) Bbb -0.0028 -1.493 -0.533 -0.498 -0.0093 -0.1403 0.9901 Bcc 0.0067 3.556 1.269 1.186 0.5813 0.8049 0.1195 Baa -0.0082 -4.362 -1.557 -1.455 -0.5059 0.7156 -0.4817 11 H(1) Bbb -0.0046 -2.460 -0.878 -0.821 -0.6839 0.0076 0.7295 Bcc 0.0128 6.822 2.434 2.276 0.5257 0.6985 0.4855 Baa -0.0125 -1.684 -0.601 -0.562 0.8321 -0.4605 0.3092 12 C(13) Bbb -0.0067 -0.904 -0.323 -0.302 -0.1999 0.2711 0.9416 Bcc 0.0193 2.588 0.924 0.863 0.5174 0.8453 -0.1335 Baa -0.0105 -5.615 -2.004 -1.873 0.8149 0.0280 0.5789 13 H(1) Bbb -0.0079 -4.225 -1.508 -1.409 -0.5582 0.3066 0.7709 Bcc 0.0184 9.840 3.511 3.282 0.1559 0.9514 -0.2655 Baa -0.0089 -4.773 -1.703 -1.592 -0.1560 0.6994 0.6975 14 H(1) Bbb -0.0071 -3.808 -1.359 -1.270 0.7798 -0.3462 0.5216 Bcc 0.0161 8.582 3.062 2.862 0.6063 0.6252 -0.4914 Baa -0.0011 -0.151 -0.054 -0.050 -0.3470 0.7575 -0.5530 15 C(13) Bbb -0.0010 -0.140 -0.050 -0.047 -0.1284 0.5457 0.8281 Bcc 0.0022 0.291 0.104 0.097 0.9290 0.3583 -0.0921 Baa -0.0008 -0.435 -0.155 -0.145 -0.3301 0.7977 -0.5047 16 H(1) Bbb -0.0008 -0.423 -0.151 -0.141 -0.2606 0.4369 0.8610 Bcc 0.0016 0.858 0.306 0.286 0.9073 0.4157 0.0636 Baa -0.0013 -0.715 -0.255 -0.239 -0.5517 0.6897 -0.4689 17 H(1) Bbb -0.0013 -0.675 -0.241 -0.225 -0.0951 0.5066 0.8569 Bcc 0.0026 1.390 0.496 0.464 0.8286 0.5174 -0.2139 Baa -0.0007 -0.378 -0.135 -0.126 -0.3379 0.8394 -0.4257 18 H(1) Bbb -0.0007 -0.371 -0.132 -0.124 0.0414 0.4651 0.8843 Bcc 0.0014 0.748 0.267 0.250 0.9403 0.2812 -0.1919 Baa -0.0055 0.401 0.143 0.134 0.0200 0.9985 -0.0505 19 O(17) Bbb -0.0051 0.369 0.132 0.123 0.3453 0.0405 0.9376 Bcc 0.0106 -0.771 -0.275 -0.257 0.9383 -0.0362 -0.3439 Baa -0.0038 -2.052 -0.732 -0.685 0.3451 0.1859 0.9200 20 H(1) Bbb -0.0034 -1.796 -0.641 -0.599 0.2156 0.9383 -0.2705 Bcc 0.0072 3.848 1.373 1.284 0.9135 -0.2917 -0.2838 Baa -0.8605 62.265 22.218 20.769 -0.6238 0.2745 0.7318 21 O(17) Bbb -0.7764 56.183 20.047 18.741 0.3751 0.9266 -0.0279 Bcc 1.6369 -118.448 -42.265 -39.510 0.6857 -0.2571 0.6810 Baa -1.5228 110.186 39.317 36.754 0.7241 0.1765 -0.6668 22 O(17) Bbb -1.4807 107.141 38.230 35.738 0.0438 0.9530 0.2998 Bcc 3.0034 -217.327 -77.548 -72.492 0.6884 -0.2462 0.6823 --------------------------------------------------------------------------------- 1\1\GINC-NODE353\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\05-Apr-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\M010\\0,2\H,2.06487391 9,-2.0339512623,0.8598226791\C,2.5159795204,-1.0799147412,0.5786275616 \H,2.9791996269,-0.6523014673,1.4685090627\H,3.292295513,-1.2716868142 ,-0.1611746163\C,1.4639733071,-0.1378414044,-0.0042851995\C,0.32786683 39,0.0393252055,1.015997356\H,0.7759051623,0.332123532,1.9680393292\H, -0.1251711702,-0.9412022862,1.1897495747\C,-0.7734243963,1.0476176288, 0.6905471426\H,-0.3564376958,2.0520338342,0.5929377906\H,-1.4673767658 ,1.0824677957,1.5314109992\C,-1.5732922354,0.7717777056,-0.5684945073\ H,-2.4036611104,1.4691794205,-0.6705378908\H,-0.9537035,0.7790262351,- 1.4606364745\C,2.1011172585,1.1888150467,-0.390623371\H,2.4620306051,1 .713403164,0.4943244392\H,1.3884422621,1.8291898488,-0.9086941133\H,2. 9427252886,1.0160892514,-1.0602751\O,0.9675024078,-0.6870999782,-1.227 432394\H,0.5146582471,-1.5103992542,-1.035600491\O,-2.1362965351,-0.56 39782894,-0.5586513939\O,-3.0764325427,-0.686755171,0.3334496168\\Vers ion=EM64L-G09RevD.01\State=2-A\HF=-462.0466103\S2=0.754619\S2-1=0.\S2A =0.750014\RMSD=7.709e-09\RMSF=1.281e-05\Dipole=0.7660283,0.5805107,0.3 657995\Quadrupole=-3.7192896,3.4353454,0.2839442,-2.9500907,2.6043776, -0.3342352\PG=C01 [X(C6H13O3)]\\@ I KNOW YOU BELIEVE YOU UNDERSTAND WHAT YOU THINK I SAID, BUT I AM NOT SURE YOU REALIZE THAT WHAT YOU HEARD IS NOT WHAT I MEANT. Job cpu time: 5 days 21 hours 12 minutes 45.3 seconds. File lengths (MBytes): RWF= 539 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 5 03:14:08 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: "25-mhhp-r010-avtz.chk" ---- M010 ---- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,2.064873919,-2.0339512623,0.8598226791 C,0,2.5159795204,-1.0799147412,0.5786275616 H,0,2.9791996269,-0.6523014673,1.4685090627 H,0,3.292295513,-1.2716868142,-0.1611746163 C,0,1.4639733071,-0.1378414044,-0.0042851995 C,0,0.3278668339,0.0393252055,1.015997356 H,0,0.7759051623,0.332123532,1.9680393292 H,0,-0.1251711702,-0.9412022862,1.1897495747 C,0,-0.7734243963,1.0476176288,0.6905471426 H,0,-0.3564376958,2.0520338342,0.5929377906 H,0,-1.4673767658,1.0824677957,1.5314109992 C,0,-1.5732922354,0.7717777056,-0.5684945073 H,0,-2.4036611104,1.4691794205,-0.6705378908 H,0,-0.9537035,0.7790262351,-1.4606364745 C,0,2.1011172585,1.1888150467,-0.390623371 H,0,2.4620306051,1.713403164,0.4943244392 H,0,1.3884422621,1.8291898488,-0.9086941133 H,0,2.9427252886,1.0160892514,-1.0602751 O,0,0.9675024078,-0.6870999782,-1.227432394 H,0,0.5146582471,-1.5103992542,-1.035600491 O,0,-2.1362965351,-0.5639782894,-0.5586513939 O,0,-3.0764325427,-0.686755171,0.3334496168 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0921 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0906 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0894 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5277 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5372 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5216 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4298 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0922 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.094 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5282 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0919 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0908 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5169 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0892 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0862 calculate D2E/DX2 analytically ! ! R16 R(12,21) 1.4496 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0902 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0892 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0893 calculate D2E/DX2 analytically ! ! R20 R(19,20) 0.959 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.3018 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 107.9312 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.3862 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.6393 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.6917 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 111.2255 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 109.8861 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.0712 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 110.2539 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 109.1856 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 112.1792 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 110.8204 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 105.256 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.8345 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 107.9486 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 117.8586 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 105.7661 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 107.721 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.0714 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 110.5335 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 108.3837 calculate D2E/DX2 analytically ! ! A21 A(6,9,12) 115.8982 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.408 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 107.1242 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 108.0695 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 111.3049 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 112.3159 calculate D2E/DX2 analytically ! ! A27 A(9,12,21) 111.5135 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 110.7108 calculate D2E/DX2 analytically ! ! A29 A(13,12,21) 107.131 calculate D2E/DX2 analytically ! ! A30 A(14,12,21) 103.4895 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 110.6131 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 111.0629 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 109.9597 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.6503 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.6346 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 107.8393 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 108.8226 calculate D2E/DX2 analytically ! ! A38 A(12,21,22) 111.8413 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 56.3065 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) 179.9017 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -64.9246 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -63.6419 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 59.9532 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) 175.1269 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 175.9546 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -60.4502 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 54.7235 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) 52.3286 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -61.5153 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) 174.4499 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -70.1165 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 176.0397 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 52.0048 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 172.5587 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 58.7148 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -65.32 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -65.5943 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) 173.6762 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 54.393 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 56.1774 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -64.5521 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) 176.1646 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 176.778 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 56.0485 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -63.2348 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) 64.3778 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) -55.7841 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -177.274 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) -61.1528 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) -177.406 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,12) 60.9458 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) 61.0264 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) -55.2268 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,12) -176.875 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) 175.3748 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 59.1217 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,12) -62.5265 calculate D2E/DX2 analytically ! ! D40 D(6,9,12,13) 173.762 calculate D2E/DX2 analytically ! ! D41 D(6,9,12,14) -61.4604 calculate D2E/DX2 analytically ! ! D42 D(6,9,12,21) 54.1869 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,13) -62.3485 calculate D2E/DX2 analytically ! ! D44 D(10,9,12,14) 62.4291 calculate D2E/DX2 analytically ! ! D45 D(10,9,12,21) 178.0764 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,13) 51.9465 calculate D2E/DX2 analytically ! ! D47 D(11,9,12,14) 176.7241 calculate D2E/DX2 analytically ! ! D48 D(11,9,12,21) -67.6286 calculate D2E/DX2 analytically ! ! D49 D(9,12,21,22) 69.157 calculate D2E/DX2 analytically ! ! D50 D(13,12,21,22) -52.8599 calculate D2E/DX2 analytically ! ! D51 D(14,12,21,22) -169.8932 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 2.064874 -2.033951 0.859823 2 6 0 2.515980 -1.079915 0.578628 3 1 0 2.979200 -0.652301 1.468509 4 1 0 3.292296 -1.271687 -0.161175 5 6 0 1.463973 -0.137841 -0.004285 6 6 0 0.327867 0.039325 1.015997 7 1 0 0.775905 0.332124 1.968039 8 1 0 -0.125171 -0.941202 1.189750 9 6 0 -0.773424 1.047618 0.690547 10 1 0 -0.356438 2.052034 0.592938 11 1 0 -1.467377 1.082468 1.531411 12 6 0 -1.573292 0.771778 -0.568495 13 1 0 -2.403661 1.469179 -0.670538 14 1 0 -0.953704 0.779026 -1.460636 15 6 0 2.101117 1.188815 -0.390623 16 1 0 2.462031 1.713403 0.494324 17 1 0 1.388442 1.829190 -0.908694 18 1 0 2.942725 1.016089 -1.060275 19 8 0 0.967502 -0.687100 -1.227432 20 1 0 0.514658 -1.510399 -1.035600 21 8 0 -2.136297 -0.563978 -0.558651 22 8 0 -3.076433 -0.686755 0.333450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092132 0.000000 3 H 1.765063 1.090557 0.000000 4 H 1.769194 1.089381 1.771309 0.000000 5 C 2.168639 1.527746 2.174788 2.157077 0.000000 6 C 2.709254 2.496363 2.777171 3.448525 1.537239 7 H 2.913399 2.636698 2.464372 3.665785 2.141114 8 H 2.469666 2.714478 3.130222 3.689620 2.143942 9 C 4.192930 3.919069 4.192510 4.757592 2.625653 10 H 4.757021 4.249716 4.382526 4.992901 2.909661 11 H 4.758140 4.631503 4.773408 5.573273 3.527085 12 C 4.811284 4.633228 5.186768 5.292977 3.220360 13 H 5.880624 5.679891 6.168581 6.341587 4.240873 14 H 4.733834 4.433166 5.108456 4.891067 2.967620 15 C 3.457044 2.501738 2.759912 2.743287 1.521587 16 H 3.786025 2.795110 2.610183 3.166983 2.161443 17 H 4.302217 3.456350 3.786740 3.714684 2.166304 18 H 3.709467 2.694689 3.029787 2.482841 2.152528 19 O 2.715671 2.411211 3.363962 2.623606 1.429775 20 H 2.503978 2.606978 3.616747 2.921793 1.961817 21 O 4.671480 4.816977 5.503225 5.488939 3.667541 22 O 5.340884 5.611574 6.161187 6.414631 4.585919 6 7 8 9 10 6 C 0.000000 7 H 1.092178 0.000000 8 H 1.094014 1.743282 0.000000 9 C 1.528206 2.131746 2.150544 0.000000 10 H 2.167544 2.476125 3.060904 1.091905 0.000000 11 H 2.139322 2.405405 2.452242 1.090796 1.747849 12 C 2.580990 3.485115 2.850049 1.516925 2.113934 13 H 3.514275 4.285397 3.802910 2.165165 2.475321 14 H 2.885012 3.866146 3.266527 2.175370 2.488864 15 C 2.538568 2.837851 3.462790 3.074387 2.784262 16 H 2.762125 2.631119 3.771493 3.309070 2.840450 17 H 2.834232 3.300304 3.790721 2.800374 2.312826 18 H 3.478859 3.785975 4.278503 4.108058 3.832854 19 O 2.443318 3.359548 2.664821 3.117486 3.545338 20 H 2.577904 3.533411 2.384439 3.343979 4.012714 21 O 2.985899 3.958293 2.691436 2.452582 3.367132 22 O 3.547156 4.307030 3.083494 2.905067 3.868678 11 12 13 14 15 11 H 0.000000 12 C 2.125406 0.000000 13 H 2.423789 1.089171 0.000000 14 H 3.050948 1.086214 1.789677 0.000000 15 C 4.054587 3.702275 4.522166 3.262635 0.000000 16 H 4.112648 4.277858 5.009142 4.045018 1.090222 17 H 3.829805 3.163183 3.816592 2.625477 1.089212 18 H 5.115686 4.549280 5.379687 3.924111 1.089299 19 O 4.083041 3.003025 4.040348 2.427950 2.346143 20 H 4.152225 3.128267 4.186615 2.752855 3.196655 21 O 2.743465 1.449591 2.053712 2.003937 4.588703 22 O 2.674756 2.280406 2.471572 3.142171 5.554194 16 17 18 19 20 16 H 0.000000 17 H 1.770440 0.000000 18 H 1.770337 1.760655 0.000000 19 O 3.310661 2.571089 2.613484 0.000000 20 H 4.065198 3.454339 3.504178 0.959004 0.000000 21 O 5.238305 4.274759 5.342724 3.177420 2.854953 22 O 6.038312 5.273330 6.408776 4.334716 3.930473 21 22 21 O 0.000000 22 O 1.301835 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 2.067226 -1.997254 0.880851 2 6 0 2.509310 -1.047574 0.571945 3 1 0 2.985201 -0.599100 1.444707 4 1 0 3.274180 -1.251880 -0.176375 5 6 0 1.443580 -0.122580 -0.013385 6 6 0 0.323663 0.071620 1.021591 7 1 0 0.786011 0.386577 1.959616 8 1 0 -0.122005 -0.906850 1.223689 9 6 0 -0.787399 1.068118 0.693035 10 1 0 -0.376629 2.071949 0.567141 11 1 0 -1.467540 1.118044 1.544358 12 6 0 -1.606664 0.762082 -0.546404 13 1 0 -2.441751 1.453671 -0.649501 14 1 0 -1.001911 0.752838 -1.448650 15 6 0 2.068254 1.198160 -0.438422 16 1 0 2.441333 1.743053 0.429038 17 1 0 1.344240 1.824330 -0.958132 18 1 0 2.899477 1.014668 -1.118106 19 8 0 0.929497 -0.699935 -1.216147 20 1 0 0.483609 -1.520827 -0.999330 21 8 0 -2.163377 -0.575496 -0.498760 22 8 0 -3.088108 -0.683092 0.411223 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9390007 0.9061958 0.8719252 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 502.8948199026 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 = 502.8790682814 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.62D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r010-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.046610282 A.U. after 1 cycles NFock= 1 Conv=0.42D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 713 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 0.13597981D+03 **** Warning!!: The largest beta MO coefficient is 0.13476636D+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= 6.60D+01 1.09D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.16D-14 1.45D-09 XBig12= 7.30D+00 2.26D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 5.09D-01 1.43D-01. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 1.23D-02 1.40D-02. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 1.57D-04 1.16D-03. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 1.52D-06 8.04D-05. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 1.80D-08 1.02D-05. 40 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 1.63D-10 8.16D-07. 3 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 1.49D-12 6.38D-08. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 2.03D-14 8.31D-09. 3 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 3.72D-15 4.14D-09. 3 vectors produced by pass 11 Test12= 7.16D-14 1.45D-09 XBig12= 3.38D-15 3.60D-09. 3 vectors produced by pass 12 Test12= 7.16D-14 1.45D-09 XBig12= 3.28D-15 7.30D-09. 3 vectors produced by pass 13 Test12= 7.16D-14 1.45D-09 XBig12= 2.53D-15 3.05D-09. 3 vectors produced by pass 14 Test12= 7.16D-14 1.45D-09 XBig12= 3.85D-15 5.09D-09. 3 vectors produced by pass 15 Test12= 7.16D-14 1.45D-09 XBig12= 4.04D-15 3.41D-09. 2 vectors produced by pass 16 Test12= 7.16D-14 1.45D-09 XBig12= 4.37D-15 5.07D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 528 with 69 vectors. Isotropic polarizability for W= 0.000000 88.29 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 -- -19.37199 -19.31972 -19.25368 -10.35155 -10.34450 Alpha occ. eigenvalues -- -10.29789 -10.29148 -10.27832 -10.27821 -1.30582 Alpha occ. eigenvalues -- -1.13242 -0.98523 -0.91307 -0.86456 -0.79997 Alpha occ. eigenvalues -- -0.78517 -0.70915 -0.66882 -0.62016 -0.60732 Alpha occ. eigenvalues -- -0.59551 -0.57787 -0.55429 -0.54980 -0.52244 Alpha occ. eigenvalues -- -0.50793 -0.48454 -0.47541 -0.46577 -0.46048 Alpha occ. eigenvalues -- -0.45182 -0.43776 -0.43120 -0.40565 -0.36721 Alpha occ. eigenvalues -- -0.36530 -0.35604 Alpha virt. eigenvalues -- 0.02793 0.03342 0.03783 0.04156 0.05204 Alpha virt. eigenvalues -- 0.05460 0.05611 0.05801 0.06212 0.07642 Alpha virt. eigenvalues -- 0.07863 0.08108 0.08545 0.10281 0.10403 Alpha virt. eigenvalues -- 0.11119 0.11423 0.11852 0.11915 0.12471 Alpha virt. eigenvalues -- 0.12904 0.13360 0.13532 0.14149 0.14306 Alpha virt. eigenvalues -- 0.14601 0.15034 0.15318 0.15615 0.16410 Alpha virt. eigenvalues -- 0.17242 0.17444 0.17809 0.18459 0.18829 Alpha virt. eigenvalues -- 0.19685 0.20185 0.20835 0.21524 0.22087 Alpha virt. eigenvalues -- 0.22214 0.22895 0.23277 0.23647 0.23914 Alpha virt. eigenvalues -- 0.24397 0.24620 0.25306 0.25803 0.26409 Alpha virt. eigenvalues -- 0.26743 0.27052 0.27131 0.27976 0.28348 Alpha virt. eigenvalues -- 0.28712 0.28943 0.29713 0.30317 0.30719 Alpha virt. eigenvalues -- 0.31190 0.31770 0.32484 0.32499 0.33462 Alpha virt. eigenvalues -- 0.33842 0.34717 0.35327 0.35593 0.36004 Alpha virt. eigenvalues -- 0.36321 0.36787 0.37284 0.37668 0.38010 Alpha virt. eigenvalues -- 0.38507 0.38832 0.39439 0.39973 0.40298 Alpha virt. eigenvalues -- 0.40632 0.40941 0.41150 0.41156 0.42072 Alpha virt. eigenvalues -- 0.42330 0.42945 0.43675 0.44118 0.44353 Alpha virt. eigenvalues -- 0.44646 0.45353 0.45475 0.46012 0.46366 Alpha virt. eigenvalues -- 0.46748 0.47618 0.48246 0.49064 0.49409 Alpha virt. eigenvalues -- 0.49452 0.50031 0.50818 0.51196 0.51214 Alpha virt. eigenvalues -- 0.52328 0.52943 0.53368 0.53672 0.54316 Alpha virt. eigenvalues -- 0.54677 0.54696 0.55213 0.55859 0.56055 Alpha virt. eigenvalues -- 0.57032 0.57503 0.57813 0.58447 0.58501 Alpha virt. eigenvalues -- 0.59650 0.59861 0.60154 0.61154 0.61610 Alpha virt. eigenvalues -- 0.61970 0.62699 0.63087 0.64213 0.64406 Alpha virt. eigenvalues -- 0.64735 0.65593 0.66397 0.67168 0.68181 Alpha virt. eigenvalues -- 0.68342 0.69420 0.69855 0.71141 0.71425 Alpha virt. eigenvalues -- 0.72865 0.73262 0.73713 0.74423 0.74603 Alpha virt. eigenvalues -- 0.74985 0.75946 0.76505 0.77594 0.78047 Alpha virt. eigenvalues -- 0.78740 0.79341 0.80017 0.80915 0.81361 Alpha virt. eigenvalues -- 0.82026 0.82364 0.83069 0.83630 0.84508 Alpha virt. eigenvalues -- 0.84764 0.84902 0.85835 0.86191 0.86495 Alpha virt. eigenvalues -- 0.86954 0.87394 0.87947 0.88361 0.89410 Alpha virt. eigenvalues -- 0.90075 0.90502 0.90987 0.91543 0.92374 Alpha virt. eigenvalues -- 0.93504 0.93827 0.94508 0.94868 0.95124 Alpha virt. eigenvalues -- 0.95850 0.96296 0.97452 0.97693 0.98297 Alpha virt. eigenvalues -- 0.98922 0.99284 1.00268 1.00702 1.00872 Alpha virt. eigenvalues -- 1.01505 1.01660 1.02355 1.03708 1.04084 Alpha virt. eigenvalues -- 1.05018 1.05416 1.06615 1.06945 1.08390 Alpha virt. eigenvalues -- 1.08978 1.09652 1.10517 1.10833 1.11211 Alpha virt. eigenvalues -- 1.11659 1.11741 1.12547 1.13744 1.14437 Alpha virt. eigenvalues -- 1.14917 1.15490 1.15999 1.16743 1.17767 Alpha virt. eigenvalues -- 1.18410 1.19597 1.19842 1.20623 1.20903 Alpha virt. eigenvalues -- 1.21839 1.22381 1.22988 1.23724 1.24371 Alpha virt. eigenvalues -- 1.25075 1.26248 1.26698 1.27710 1.28445 Alpha virt. eigenvalues -- 1.29566 1.29921 1.30621 1.31640 1.32071 Alpha virt. eigenvalues -- 1.33172 1.33464 1.34295 1.35256 1.35450 Alpha virt. eigenvalues -- 1.35929 1.36934 1.37487 1.39178 1.39672 Alpha virt. eigenvalues -- 1.40111 1.41175 1.41800 1.42414 1.43414 Alpha virt. eigenvalues -- 1.44580 1.44798 1.45282 1.45474 1.46467 Alpha virt. eigenvalues -- 1.47258 1.48116 1.48669 1.49561 1.50054 Alpha virt. eigenvalues -- 1.50683 1.51005 1.51508 1.52453 1.53703 Alpha virt. eigenvalues -- 1.54082 1.55698 1.56702 1.56878 1.57959 Alpha virt. eigenvalues -- 1.58176 1.58733 1.59135 1.59792 1.60804 Alpha virt. eigenvalues -- 1.61665 1.62301 1.62720 1.63178 1.63399 Alpha virt. eigenvalues -- 1.65020 1.65060 1.65800 1.66448 1.67108 Alpha virt. eigenvalues -- 1.68063 1.68560 1.68825 1.69774 1.71050 Alpha virt. eigenvalues -- 1.71135 1.71928 1.72911 1.73662 1.73899 Alpha virt. eigenvalues -- 1.75719 1.76036 1.76632 1.76934 1.77601 Alpha virt. eigenvalues -- 1.78236 1.78704 1.80111 1.80764 1.81273 Alpha virt. eigenvalues -- 1.82629 1.83008 1.83865 1.84692 1.85640 Alpha virt. eigenvalues -- 1.86100 1.86904 1.86991 1.87707 1.88846 Alpha virt. eigenvalues -- 1.90163 1.90933 1.91026 1.92017 1.93415 Alpha virt. eigenvalues -- 1.94051 1.95250 1.96101 1.97206 1.98423 Alpha virt. eigenvalues -- 2.00091 2.00163 2.00895 2.01542 2.01922 Alpha virt. eigenvalues -- 2.03025 2.03661 2.04340 2.05363 2.07308 Alpha virt. eigenvalues -- 2.07863 2.10226 2.10555 2.10996 2.11884 Alpha virt. eigenvalues -- 2.12776 2.13197 2.13819 2.15156 2.15617 Alpha virt. eigenvalues -- 2.16616 2.17407 2.18766 2.19941 2.20254 Alpha virt. eigenvalues -- 2.21648 2.22217 2.22885 2.24136 2.24790 Alpha virt. eigenvalues -- 2.25252 2.26039 2.27166 2.27327 2.28875 Alpha virt. eigenvalues -- 2.30351 2.30642 2.32492 2.33562 2.34582 Alpha virt. eigenvalues -- 2.35129 2.36415 2.37897 2.38660 2.40963 Alpha virt. eigenvalues -- 2.41872 2.42450 2.44623 2.46007 2.47299 Alpha virt. eigenvalues -- 2.48021 2.49425 2.51533 2.52208 2.53154 Alpha virt. eigenvalues -- 2.55287 2.56964 2.58527 2.60584 2.61163 Alpha virt. eigenvalues -- 2.62553 2.65382 2.66387 2.68541 2.70408 Alpha virt. eigenvalues -- 2.73250 2.73746 2.75286 2.76659 2.79857 Alpha virt. eigenvalues -- 2.83232 2.85344 2.85696 2.89015 2.90826 Alpha virt. eigenvalues -- 2.93779 2.95017 2.96908 2.98630 2.99385 Alpha virt. eigenvalues -- 3.01410 3.02548 3.04470 3.06194 3.07830 Alpha virt. eigenvalues -- 3.09910 3.11821 3.13870 3.17296 3.20404 Alpha virt. eigenvalues -- 3.21602 3.24926 3.25467 3.28249 3.30219 Alpha virt. eigenvalues -- 3.31639 3.31996 3.33234 3.34199 3.35817 Alpha virt. eigenvalues -- 3.37013 3.39159 3.40437 3.43363 3.43741 Alpha virt. eigenvalues -- 3.45321 3.46517 3.47958 3.48883 3.49552 Alpha virt. eigenvalues -- 3.51481 3.52398 3.53257 3.54898 3.55630 Alpha virt. eigenvalues -- 3.57078 3.57429 3.57935 3.59409 3.60807 Alpha virt. eigenvalues -- 3.61504 3.61766 3.62616 3.63943 3.65576 Alpha virt. eigenvalues -- 3.66229 3.67746 3.68048 3.69307 3.69711 Alpha virt. eigenvalues -- 3.70929 3.72761 3.73541 3.75241 3.76229 Alpha virt. eigenvalues -- 3.76935 3.77525 3.79161 3.80062 3.81090 Alpha virt. eigenvalues -- 3.82852 3.83236 3.83695 3.84424 3.86627 Alpha virt. eigenvalues -- 3.87602 3.88078 3.89783 3.89971 3.91868 Alpha virt. eigenvalues -- 3.92670 3.93975 3.94664 3.97123 3.97319 Alpha virt. eigenvalues -- 3.98675 3.99767 4.00303 4.01319 4.02188 Alpha virt. eigenvalues -- 4.04309 4.05692 4.06397 4.07570 4.07617 Alpha virt. eigenvalues -- 4.10215 4.11156 4.12831 4.13490 4.14505 Alpha virt. eigenvalues -- 4.15640 4.16920 4.18634 4.19607 4.20716 Alpha virt. eigenvalues -- 4.23095 4.24387 4.24919 4.25433 4.26167 Alpha virt. eigenvalues -- 4.27721 4.31010 4.32245 4.33365 4.34312 Alpha virt. eigenvalues -- 4.34978 4.36099 4.38263 4.40210 4.41762 Alpha virt. eigenvalues -- 4.42341 4.43024 4.45367 4.47643 4.48682 Alpha virt. eigenvalues -- 4.50310 4.50583 4.52786 4.53323 4.54961 Alpha virt. eigenvalues -- 4.55497 4.56859 4.57051 4.60958 4.61510 Alpha virt. eigenvalues -- 4.62053 4.64067 4.65186 4.66301 4.68151 Alpha virt. eigenvalues -- 4.68519 4.69570 4.70982 4.72279 4.73843 Alpha virt. eigenvalues -- 4.76592 4.78397 4.79127 4.81175 4.82218 Alpha virt. eigenvalues -- 4.83669 4.84210 4.85727 4.88598 4.90339 Alpha virt. eigenvalues -- 4.91394 4.93938 4.94614 4.95791 4.97733 Alpha virt. eigenvalues -- 4.97973 4.99012 5.01572 5.02430 5.04483 Alpha virt. eigenvalues -- 5.07230 5.07837 5.09789 5.10572 5.11221 Alpha virt. eigenvalues -- 5.12624 5.13676 5.14158 5.16481 5.17080 Alpha virt. eigenvalues -- 5.19179 5.20460 5.20734 5.23164 5.24164 Alpha virt. eigenvalues -- 5.25835 5.27536 5.28189 5.28830 5.30987 Alpha virt. eigenvalues -- 5.32526 5.35478 5.36339 5.37274 5.39103 Alpha virt. eigenvalues -- 5.41924 5.43584 5.43979 5.45096 5.47502 Alpha virt. eigenvalues -- 5.48330 5.49317 5.52196 5.54378 5.57739 Alpha virt. eigenvalues -- 5.58418 5.60084 5.62582 5.63734 5.65901 Alpha virt. eigenvalues -- 5.67106 5.67579 5.72451 5.72918 5.76907 Alpha virt. eigenvalues -- 5.83109 5.85913 5.86436 5.89575 5.90170 Alpha virt. eigenvalues -- 5.92608 5.94334 5.95026 5.96172 5.99379 Alpha virt. eigenvalues -- 6.01970 6.03908 6.05561 6.07168 6.10293 Alpha virt. eigenvalues -- 6.14706 6.19058 6.19384 6.21729 6.25428 Alpha virt. eigenvalues -- 6.27675 6.34969 6.40085 6.44287 6.49314 Alpha virt. eigenvalues -- 6.52048 6.58613 6.60005 6.60932 6.61987 Alpha virt. eigenvalues -- 6.64259 6.67360 6.68948 6.70736 6.72917 Alpha virt. eigenvalues -- 6.73926 6.76275 6.77375 6.80818 6.82558 Alpha virt. eigenvalues -- 6.88284 6.92486 6.98747 6.99624 7.08773 Alpha virt. eigenvalues -- 7.09329 7.15663 7.17532 7.20736 7.24935 Alpha virt. eigenvalues -- 7.26764 7.31415 7.35002 7.37897 7.44601 Alpha virt. eigenvalues -- 7.57489 7.68558 7.77247 7.94368 7.98940 Alpha virt. eigenvalues -- 8.27750 8.35471 13.25016 15.17775 17.04898 Alpha virt. eigenvalues -- 17.36731 17.59783 17.76193 18.26536 18.53214 Alpha virt. eigenvalues -- 19.43825 Beta occ. eigenvalues -- -19.36307 -19.30299 -19.25365 -10.35155 -10.34484 Beta occ. eigenvalues -- -10.29760 -10.29149 -10.27832 -10.27821 -1.27744 Beta occ. eigenvalues -- -1.13235 -0.95656 -0.90934 -0.85841 -0.79965 Beta occ. eigenvalues -- -0.77987 -0.70346 -0.66728 -0.60535 -0.59663 Beta occ. eigenvalues -- -0.57610 -0.57142 -0.55094 -0.53930 -0.50965 Beta occ. eigenvalues -- -0.49415 -0.47776 -0.47507 -0.46233 -0.45339 Beta occ. eigenvalues -- -0.44744 -0.43567 -0.42461 -0.40391 -0.35920 Beta occ. eigenvalues -- -0.34757 Beta virt. eigenvalues -- -0.03093 0.02818 0.03394 0.03803 0.04196 Beta virt. eigenvalues -- 0.05255 0.05483 0.05637 0.05827 0.06260 Beta virt. eigenvalues -- 0.07689 0.07886 0.08158 0.08582 0.10307 Beta virt. eigenvalues -- 0.10465 0.11172 0.11491 0.11890 0.11947 Beta virt. eigenvalues -- 0.12497 0.12947 0.13461 0.13619 0.14171 Beta virt. eigenvalues -- 0.14352 0.14630 0.15079 0.15384 0.15660 Beta virt. eigenvalues -- 0.16603 0.17391 0.17509 0.17854 0.18540 Beta virt. eigenvalues -- 0.19005 0.19784 0.20226 0.20909 0.21607 Beta virt. eigenvalues -- 0.22161 0.22310 0.23104 0.23449 0.23727 Beta virt. eigenvalues -- 0.23949 0.24579 0.24847 0.25544 0.25874 Beta virt. eigenvalues -- 0.26479 0.26841 0.27166 0.27398 0.28131 Beta virt. eigenvalues -- 0.28545 0.28824 0.28980 0.29751 0.30422 Beta virt. eigenvalues -- 0.30780 0.31244 0.31834 0.32483 0.32664 Beta virt. eigenvalues -- 0.33493 0.33869 0.34835 0.35424 0.35629 Beta virt. eigenvalues -- 0.36049 0.36351 0.36814 0.37337 0.37717 Beta virt. eigenvalues -- 0.38044 0.38522 0.38851 0.39450 0.40003 Beta virt. eigenvalues -- 0.40318 0.40683 0.40965 0.41173 0.41233 Beta virt. eigenvalues -- 0.42101 0.42370 0.42968 0.43702 0.44149 Beta virt. eigenvalues -- 0.44370 0.44680 0.45392 0.45542 0.46047 Beta virt. eigenvalues -- 0.46380 0.46781 0.47643 0.48318 0.49079 Beta virt. eigenvalues -- 0.49426 0.49523 0.50049 0.50862 0.51210 Beta virt. eigenvalues -- 0.51267 0.52356 0.52965 0.53404 0.53704 Beta virt. eigenvalues -- 0.54350 0.54691 0.54724 0.55268 0.55882 Beta virt. eigenvalues -- 0.56065 0.57049 0.57591 0.57877 0.58480 Beta virt. eigenvalues -- 0.58569 0.59731 0.59906 0.60204 0.61237 Beta virt. eigenvalues -- 0.61631 0.61997 0.62733 0.63136 0.64241 Beta virt. eigenvalues -- 0.64455 0.64771 0.65624 0.66464 0.67219 Beta virt. eigenvalues -- 0.68237 0.68374 0.69480 0.69880 0.71317 Beta virt. eigenvalues -- 0.71457 0.72902 0.73376 0.73820 0.74480 Beta virt. eigenvalues -- 0.74672 0.75058 0.76040 0.76571 0.77660 Beta virt. eigenvalues -- 0.78073 0.78820 0.79452 0.80143 0.80985 Beta virt. eigenvalues -- 0.81453 0.82077 0.82425 0.83306 0.83731 Beta virt. eigenvalues -- 0.84613 0.84812 0.84937 0.85949 0.86221 Beta virt. eigenvalues -- 0.86549 0.87091 0.87584 0.88024 0.88376 Beta virt. eigenvalues -- 0.89462 0.90158 0.90602 0.91062 0.91759 Beta virt. eigenvalues -- 0.92447 0.93537 0.93851 0.94633 0.94940 Beta virt. eigenvalues -- 0.95252 0.95868 0.96351 0.97482 0.97734 Beta virt. eigenvalues -- 0.98371 0.98968 0.99317 1.00366 1.00829 Beta virt. eigenvalues -- 1.00940 1.01643 1.01730 1.02440 1.03733 Beta virt. eigenvalues -- 1.04136 1.05066 1.05555 1.06696 1.07116 Beta virt. eigenvalues -- 1.08429 1.09279 1.09733 1.10566 1.10860 Beta virt. eigenvalues -- 1.11297 1.11695 1.11768 1.12594 1.13801 Beta virt. eigenvalues -- 1.14469 1.14953 1.15524 1.16023 1.16824 Beta virt. eigenvalues -- 1.17774 1.18476 1.19629 1.19865 1.20680 Beta virt. eigenvalues -- 1.20926 1.21884 1.22390 1.23005 1.23767 Beta virt. eigenvalues -- 1.24457 1.25178 1.26309 1.26727 1.27755 Beta virt. eigenvalues -- 1.28484 1.29617 1.30010 1.30669 1.31713 Beta virt. eigenvalues -- 1.32103 1.33205 1.33559 1.34358 1.35285 Beta virt. eigenvalues -- 1.35528 1.36043 1.36979 1.37558 1.39318 Beta virt. eigenvalues -- 1.39761 1.40141 1.41244 1.41855 1.42519 Beta virt. eigenvalues -- 1.43496 1.44590 1.44927 1.45403 1.45600 Beta virt. eigenvalues -- 1.46515 1.47298 1.48148 1.48702 1.49639 Beta virt. eigenvalues -- 1.50093 1.50698 1.51033 1.51608 1.52577 Beta virt. eigenvalues -- 1.53746 1.54159 1.55725 1.56791 1.56976 Beta virt. eigenvalues -- 1.58014 1.58237 1.58812 1.59209 1.59835 Beta virt. eigenvalues -- 1.60910 1.61761 1.62352 1.62751 1.63248 Beta virt. eigenvalues -- 1.63505 1.65053 1.65117 1.65839 1.66561 Beta virt. eigenvalues -- 1.67181 1.68172 1.68594 1.68849 1.69851 Beta virt. eigenvalues -- 1.71112 1.71217 1.71958 1.72928 1.73704 Beta virt. eigenvalues -- 1.73939 1.75830 1.76147 1.76689 1.77011 Beta virt. eigenvalues -- 1.77647 1.78305 1.78771 1.80134 1.80844 Beta virt. eigenvalues -- 1.81356 1.82654 1.83120 1.84026 1.84771 Beta virt. eigenvalues -- 1.85688 1.86192 1.87010 1.87094 1.87775 Beta virt. eigenvalues -- 1.88885 1.90229 1.90980 1.91094 1.92133 Beta virt. eigenvalues -- 1.93454 1.94138 1.95299 1.96148 1.97326 Beta virt. eigenvalues -- 1.98767 2.00155 2.00243 2.01016 2.01876 Beta virt. eigenvalues -- 2.02061 2.03124 2.03894 2.04845 2.05494 Beta virt. eigenvalues -- 2.07354 2.07944 2.10317 2.10814 2.11122 Beta virt. eigenvalues -- 2.12118 2.12960 2.13753 2.14376 2.15268 Beta virt. eigenvalues -- 2.16069 2.16971 2.17744 2.19040 2.20364 Beta virt. eigenvalues -- 2.20430 2.21786 2.22408 2.23420 2.24206 Beta virt. eigenvalues -- 2.24968 2.25747 2.26264 2.27474 2.27812 Beta virt. eigenvalues -- 2.29124 2.30680 2.30753 2.32757 2.33801 Beta virt. eigenvalues -- 2.34945 2.35447 2.36809 2.37977 2.39071 Beta virt. eigenvalues -- 2.41218 2.42020 2.42630 2.44996 2.46082 Beta virt. eigenvalues -- 2.47444 2.48296 2.49761 2.51709 2.52379 Beta virt. eigenvalues -- 2.53533 2.55459 2.57171 2.58758 2.60731 Beta virt. eigenvalues -- 2.61423 2.62753 2.65752 2.66628 2.68710 Beta virt. eigenvalues -- 2.70800 2.73495 2.74418 2.75508 2.76754 Beta virt. eigenvalues -- 2.79984 2.83446 2.85586 2.86119 2.89242 Beta virt. eigenvalues -- 2.90934 2.94021 2.95224 2.97004 2.99119 Beta virt. eigenvalues -- 2.99537 3.01722 3.02963 3.04739 3.06533 Beta virt. eigenvalues -- 3.07985 3.10004 3.11907 3.14087 3.17431 Beta virt. eigenvalues -- 3.20538 3.21932 3.25082 3.26227 3.28714 Beta virt. eigenvalues -- 3.30347 3.31839 3.32071 3.33404 3.34278 Beta virt. eigenvalues -- 3.35873 3.37061 3.39302 3.40465 3.43414 Beta virt. eigenvalues -- 3.43915 3.45345 3.46788 3.48226 3.48938 Beta virt. eigenvalues -- 3.49714 3.51544 3.52430 3.53354 3.54980 Beta virt. eigenvalues -- 3.55678 3.57186 3.57482 3.57955 3.59491 Beta virt. eigenvalues -- 3.60854 3.61580 3.61809 3.62651 3.63981 Beta virt. eigenvalues -- 3.65638 3.66262 3.67789 3.68096 3.69359 Beta virt. eigenvalues -- 3.69783 3.71036 3.72791 3.73589 3.75271 Beta virt. eigenvalues -- 3.76249 3.76971 3.77571 3.79209 3.80109 Beta virt. eigenvalues -- 3.81105 3.82866 3.83300 3.83735 3.84490 Beta virt. eigenvalues -- 3.86718 3.87688 3.88119 3.89824 3.90008 Beta virt. eigenvalues -- 3.91902 3.92699 3.94016 3.94742 3.97150 Beta virt. eigenvalues -- 3.97396 3.98706 3.99794 4.00325 4.01404 Beta virt. eigenvalues -- 4.02296 4.04339 4.05743 4.06447 4.07623 Beta virt. eigenvalues -- 4.07694 4.10278 4.11217 4.12938 4.13645 Beta virt. eigenvalues -- 4.14648 4.15726 4.17154 4.18736 4.19840 Beta virt. eigenvalues -- 4.20871 4.23155 4.24487 4.25029 4.25547 Beta virt. eigenvalues -- 4.26288 4.27830 4.31199 4.32334 4.33605 Beta virt. eigenvalues -- 4.34568 4.35060 4.36892 4.38540 4.41112 Beta virt. eigenvalues -- 4.41788 4.42424 4.43368 4.46311 4.47777 Beta virt. eigenvalues -- 4.48824 4.50347 4.50774 4.53135 4.53774 Beta virt. eigenvalues -- 4.55049 4.55565 4.57027 4.57314 4.61029 Beta virt. eigenvalues -- 4.61533 4.62433 4.64155 4.65240 4.66391 Beta virt. eigenvalues -- 4.68352 4.68967 4.69877 4.71207 4.72342 Beta virt. eigenvalues -- 4.73952 4.76767 4.78527 4.79856 4.81311 Beta virt. eigenvalues -- 4.82416 4.83769 4.84248 4.85976 4.88629 Beta virt. eigenvalues -- 4.90391 4.91506 4.94060 4.94835 4.95880 Beta virt. eigenvalues -- 4.97841 4.98044 4.99105 5.01630 5.02532 Beta virt. eigenvalues -- 5.04582 5.07287 5.07865 5.09831 5.10604 Beta virt. eigenvalues -- 5.11256 5.12652 5.13699 5.14203 5.16527 Beta virt. eigenvalues -- 5.17142 5.19243 5.20543 5.20820 5.23216 Beta virt. eigenvalues -- 5.24245 5.25852 5.27566 5.28219 5.28870 Beta virt. eigenvalues -- 5.31029 5.32568 5.35524 5.36373 5.37311 Beta virt. eigenvalues -- 5.39171 5.41963 5.43609 5.44028 5.45115 Beta virt. eigenvalues -- 5.47544 5.48364 5.49371 5.52241 5.54389 Beta virt. eigenvalues -- 5.57763 5.58468 5.60140 5.62846 5.63818 Beta virt. eigenvalues -- 5.66124 5.67152 5.67732 5.72631 5.73108 Beta virt. eigenvalues -- 5.77027 5.83155 5.85968 5.86692 5.89674 Beta virt. eigenvalues -- 5.90244 5.93403 5.94650 5.95509 5.97510 Beta virt. eigenvalues -- 5.99445 6.02357 6.04525 6.05689 6.07677 Beta virt. eigenvalues -- 6.10451 6.15255 6.19301 6.20093 6.24879 Beta virt. eigenvalues -- 6.28732 6.30266 6.36085 6.40361 6.46253 Beta virt. eigenvalues -- 6.51212 6.53295 6.58666 6.60515 6.61896 Beta virt. eigenvalues -- 6.63234 6.64436 6.68509 6.69935 6.72277 Beta virt. eigenvalues -- 6.73523 6.75188 6.76992 6.81112 6.82608 Beta virt. eigenvalues -- 6.86132 6.88707 6.93933 7.01014 7.03552 Beta virt. eigenvalues -- 7.09029 7.09821 7.18938 7.19351 7.21065 Beta virt. eigenvalues -- 7.25946 7.28115 7.32910 7.36208 7.38262 Beta virt. eigenvalues -- 7.47522 7.57623 7.68602 7.78232 7.95663 Beta virt. eigenvalues -- 7.98967 8.28765 8.35501 13.27896 15.19150 Beta virt. eigenvalues -- 17.04911 17.36745 17.59787 17.76189 18.26541 Beta virt. eigenvalues -- 18.53218 19.43829 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.375718 0.485636 0.018270 -0.002763 -0.071803 -0.023210 2 C 0.485636 7.240179 0.477582 0.449550 -0.552040 -0.030063 3 H 0.018270 0.477582 0.365948 0.000337 -0.058587 -0.014507 4 H -0.002763 0.449550 0.000337 0.402493 -0.025076 -0.005451 5 C -0.071803 -0.552040 -0.058587 -0.025076 5.906504 0.007718 6 C -0.023210 -0.030063 -0.014507 -0.005451 0.007718 6.174583 7 H -0.011041 -0.049982 -0.032088 0.004049 -0.081523 0.313896 8 H -0.029571 -0.143044 -0.002290 -0.006862 -0.120947 0.409492 9 C 0.009947 0.030115 0.009846 -0.002543 0.126093 -0.110686 10 H -0.000099 -0.000135 -0.001321 0.000137 -0.010968 -0.021790 11 H 0.001726 0.010949 0.002621 0.000038 0.000712 -0.137728 12 C 0.001740 -0.000384 0.001204 0.002781 -0.037206 0.100237 13 H -0.000008 -0.000028 -0.000034 0.000020 0.001960 0.005707 14 H -0.001025 -0.005339 0.000841 0.000995 -0.036462 0.009793 15 C -0.005728 -0.209648 -0.025421 -0.051281 -0.739894 -0.040130 16 H -0.003943 -0.045251 -0.002698 -0.004132 -0.052200 -0.017849 17 H 0.000240 0.026757 0.002596 -0.002489 -0.067641 -0.045188 18 H 0.001223 -0.047619 -0.007126 -0.017104 -0.127987 0.008034 19 O 0.013094 0.051558 0.001293 -0.018575 -0.634300 0.064090 20 H -0.003062 -0.017474 -0.005799 0.010430 0.039248 0.010791 21 O 0.000603 0.010496 -0.000154 0.000708 0.034502 -0.021264 22 O 0.000632 0.000105 -0.000054 -0.000106 -0.005433 0.026049 7 8 9 10 11 12 1 H -0.011041 -0.029571 0.009947 -0.000099 0.001726 0.001740 2 C -0.049982 -0.143044 0.030115 -0.000135 0.010949 -0.000384 3 H -0.032088 -0.002290 0.009846 -0.001321 0.002621 0.001204 4 H 0.004049 -0.006862 -0.002543 0.000137 0.000038 0.002781 5 C -0.081523 -0.120947 0.126093 -0.010968 0.000712 -0.037206 6 C 0.313896 0.409492 -0.110686 -0.021790 -0.137728 0.100237 7 H 1.043633 -0.169647 -0.283700 0.062086 -0.151656 -0.021423 8 H -0.169647 0.708294 -0.051922 -0.023323 0.019559 0.021830 9 C -0.283700 -0.051922 6.057325 0.408960 0.483878 -0.182814 10 H 0.062086 -0.023323 0.408960 0.666381 -0.128480 -0.100246 11 H -0.151656 0.019559 0.483878 -0.128480 0.772496 -0.043606 12 C -0.021423 0.021830 -0.182814 -0.100246 -0.043606 5.971847 13 H -0.000064 0.008609 -0.044026 -0.021369 -0.036577 0.470813 14 H -0.017993 0.023200 -0.053630 -0.003072 0.039535 0.214061 15 C 0.039644 0.057374 -0.042316 0.002786 -0.002717 -0.022057 16 H -0.009469 0.014077 0.010012 -0.019020 0.002063 0.007091 17 H 0.001288 0.001548 0.000955 -0.015996 -0.000460 -0.001702 18 H 0.001133 0.002898 0.003597 0.005239 -0.000118 -0.000983 19 O 0.013117 0.007754 -0.006921 0.002608 -0.001876 -0.049666 20 H 0.009175 0.007208 -0.010763 0.000990 -0.004060 0.018056 21 O 0.032679 -0.069376 0.030885 0.013753 -0.014822 -0.078484 22 O 0.009378 -0.017036 -0.015357 0.021464 -0.054837 -0.038256 13 14 15 16 17 18 1 H -0.000008 -0.001025 -0.005728 -0.003943 0.000240 0.001223 2 C -0.000028 -0.005339 -0.209648 -0.045251 0.026757 -0.047619 3 H -0.000034 0.000841 -0.025421 -0.002698 0.002596 -0.007126 4 H 0.000020 0.000995 -0.051281 -0.004132 -0.002489 -0.017104 5 C 0.001960 -0.036462 -0.739894 -0.052200 -0.067641 -0.127987 6 C 0.005707 0.009793 -0.040130 -0.017849 -0.045188 0.008034 7 H -0.000064 -0.017993 0.039644 -0.009469 0.001288 0.001133 8 H 0.008609 0.023200 0.057374 0.014077 0.001548 0.002898 9 C -0.044026 -0.053630 -0.042316 0.010012 0.000955 0.003597 10 H -0.021369 -0.003072 0.002786 -0.019020 -0.015996 0.005239 11 H -0.036577 0.039535 -0.002717 0.002063 -0.000460 -0.000118 12 C 0.470813 0.214061 -0.022057 0.007091 -0.001702 -0.000983 13 H 0.563225 -0.132341 0.004199 0.000606 -0.000131 0.000125 14 H -0.132341 0.598751 -0.032665 0.002364 0.002632 -0.005771 15 C 0.004199 -0.032665 7.064487 0.420747 0.357017 0.584815 16 H 0.000606 0.002364 0.420747 0.374508 -0.007934 0.013415 17 H -0.000131 0.002632 0.357017 -0.007934 0.446153 -0.033679 18 H 0.000125 -0.005771 0.584815 0.013415 -0.033679 0.449361 19 O -0.002406 0.029025 0.061833 -0.001246 0.041864 -0.000898 20 H 0.004290 -0.014150 -0.007525 0.001828 -0.009557 0.002254 21 O -0.141675 0.131720 0.000044 -0.001472 -0.000663 0.000055 22 O 0.025440 -0.010777 0.000777 0.000143 0.000333 -0.000093 19 20 21 22 1 H 0.013094 -0.003062 0.000603 0.000632 2 C 0.051558 -0.017474 0.010496 0.000105 3 H 0.001293 -0.005799 -0.000154 -0.000054 4 H -0.018575 0.010430 0.000708 -0.000106 5 C -0.634300 0.039248 0.034502 -0.005433 6 C 0.064090 0.010791 -0.021264 0.026049 7 H 0.013117 0.009175 0.032679 0.009378 8 H 0.007754 0.007208 -0.069376 -0.017036 9 C -0.006921 -0.010763 0.030885 -0.015357 10 H 0.002608 0.000990 0.013753 0.021464 11 H -0.001876 -0.004060 -0.014822 -0.054837 12 C -0.049666 0.018056 -0.078484 -0.038256 13 H -0.002406 0.004290 -0.141675 0.025440 14 H 0.029025 -0.014150 0.131720 -0.010777 15 C 0.061833 -0.007525 0.000044 0.000777 16 H -0.001246 0.001828 -0.001472 0.000143 17 H 0.041864 -0.009557 -0.000663 0.000333 18 H -0.000898 0.002254 0.000055 -0.000093 19 O 9.264550 0.051457 -0.014288 0.002675 20 H 0.051457 0.807872 0.001624 -0.000347 21 O -0.014288 0.001624 8.540637 -0.278606 22 O 0.002675 -0.000347 -0.278606 8.715431 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.002062 -0.000832 0.001222 -0.002759 0.002990 0.000236 2 C -0.000832 -0.003516 0.000498 -0.001711 0.003390 0.002655 3 H 0.001222 0.000498 0.000357 -0.001125 -0.001333 -0.000434 4 H -0.002759 -0.001711 -0.001125 0.005057 -0.001976 0.000282 5 C 0.002990 0.003390 -0.001333 -0.001976 -0.013811 -0.003516 6 C 0.000236 0.002655 -0.000434 0.000282 -0.003516 0.002002 7 H -0.002530 -0.004862 0.000675 0.000024 0.014572 0.021455 8 H 0.000851 0.003796 -0.000621 0.000833 -0.009885 -0.010688 9 C 0.000514 0.000189 0.000043 -0.000001 -0.002658 -0.005442 10 H 0.000431 0.000480 0.000003 -0.000202 0.010519 -0.025785 11 H -0.000229 -0.000213 0.000017 0.000095 -0.003306 0.015620 12 C 0.000368 0.000326 0.000039 -0.000060 -0.006152 -0.000425 13 H 0.000024 0.000092 0.000030 -0.000024 0.000762 0.000966 14 H 0.000188 0.000654 0.000006 -0.000011 -0.006177 -0.003123 15 C -0.001279 -0.000036 0.000574 0.001308 0.013528 0.004094 16 H -0.000072 0.000258 -0.000527 0.000756 -0.009513 -0.000198 17 H -0.000233 -0.000210 0.000030 0.000316 -0.003047 0.001094 18 H 0.000147 0.000381 0.000316 -0.000798 0.008457 0.000707 19 O 0.000118 -0.000636 0.000255 -0.000639 0.004251 0.001566 20 H -0.000574 0.000374 0.000011 0.000556 -0.000890 -0.000444 21 O -0.000825 -0.000784 0.000061 0.000167 0.001967 0.008445 22 O 0.000192 -0.000258 -0.000055 -0.000040 0.000223 -0.002922 7 8 9 10 11 12 1 H -0.002530 0.000851 0.000514 0.000431 -0.000229 0.000368 2 C -0.004862 0.003796 0.000189 0.000480 -0.000213 0.000326 3 H 0.000675 -0.000621 0.000043 0.000003 0.000017 0.000039 4 H 0.000024 0.000833 -0.000001 -0.000202 0.000095 -0.000060 5 C 0.014572 -0.009885 -0.002658 0.010519 -0.003306 -0.006152 6 C 0.021455 -0.010688 -0.005442 -0.025785 0.015620 -0.000425 7 H -0.033741 0.019790 -0.007801 -0.018679 0.013337 0.001597 8 H 0.019790 -0.011662 -0.002043 -0.000542 -0.000500 0.001795 9 C -0.007801 -0.002043 0.043653 0.007578 -0.011456 0.000279 10 H -0.018679 -0.000542 0.007578 0.058315 -0.019995 0.005793 11 H 0.013337 -0.000500 -0.011456 -0.019995 0.000044 -0.004066 12 C 0.001597 0.001795 0.000279 0.005793 -0.004066 -0.032143 13 H 0.000215 -0.000597 -0.000804 -0.004357 0.004152 -0.001821 14 H 0.002724 0.000651 0.005479 0.000033 -0.004816 0.013662 15 C -0.005094 0.004185 -0.003342 -0.008874 0.002900 0.001793 16 H 0.003284 -0.000425 0.000317 -0.001763 0.000341 -0.000955 17 H 0.000251 0.000786 0.001955 -0.005707 0.001132 -0.000592 18 H -0.000631 -0.000080 -0.000838 0.000939 -0.000167 0.000586 19 O -0.001424 -0.001104 0.001037 0.002424 -0.000881 -0.000487 20 H -0.000230 0.000978 -0.000607 -0.000676 0.000419 0.000466 21 O -0.000943 0.006666 -0.017354 -0.007028 0.008054 -0.000936 22 O -0.002994 -0.000573 0.008566 0.002849 -0.002985 0.006886 13 14 15 16 17 18 1 H 0.000024 0.000188 -0.001279 -0.000072 -0.000233 0.000147 2 C 0.000092 0.000654 -0.000036 0.000258 -0.000210 0.000381 3 H 0.000030 0.000006 0.000574 -0.000527 0.000030 0.000316 4 H -0.000024 -0.000011 0.001308 0.000756 0.000316 -0.000798 5 C 0.000762 -0.006177 0.013528 -0.009513 -0.003047 0.008457 6 C 0.000966 -0.003123 0.004094 -0.000198 0.001094 0.000707 7 H 0.000215 0.002724 -0.005094 0.003284 0.000251 -0.000631 8 H -0.000597 0.000651 0.004185 -0.000425 0.000786 -0.000080 9 C -0.000804 0.005479 -0.003342 0.000317 0.001955 -0.000838 10 H -0.004357 0.000033 -0.008874 -0.001763 -0.005707 0.000939 11 H 0.004152 -0.004816 0.002900 0.000341 0.001132 -0.000167 12 C -0.001821 0.013662 0.001793 -0.000955 -0.000592 0.000586 13 H 0.011282 0.000217 0.000033 -0.000061 -0.000108 0.000078 14 H 0.000217 -0.016311 0.006156 -0.000184 0.000696 0.000182 15 C 0.000033 0.006156 -0.013388 0.007953 0.001634 -0.007524 16 H -0.000061 -0.000184 0.007953 -0.001433 0.002101 -0.000111 17 H -0.000108 0.000696 0.001634 0.002101 0.002588 -0.001901 18 H 0.000078 0.000182 -0.007524 -0.000111 -0.001901 0.000603 19 O 0.000081 -0.000109 -0.003301 0.000048 -0.000539 -0.000242 20 H -0.000016 0.000856 0.000070 0.000178 0.000092 -0.000230 21 O -0.007994 -0.001118 -0.000341 0.000254 0.000227 -0.000145 22 O -0.001495 0.002715 -0.000800 -0.000032 -0.000213 0.000021 19 20 21 22 1 H 0.000118 -0.000574 -0.000825 0.000192 2 C -0.000636 0.000374 -0.000784 -0.000258 3 H 0.000255 0.000011 0.000061 -0.000055 4 H -0.000639 0.000556 0.000167 -0.000040 5 C 0.004251 -0.000890 0.001967 0.000223 6 C 0.001566 -0.000444 0.008445 -0.002922 7 H -0.001424 -0.000230 -0.000943 -0.002994 8 H -0.001104 0.000978 0.006666 -0.000573 9 C 0.001037 -0.000607 -0.017354 0.008566 10 H 0.002424 -0.000676 -0.007028 0.002849 11 H -0.000881 0.000419 0.008054 -0.002985 12 C -0.000487 0.000466 -0.000936 0.006886 13 H 0.000081 -0.000016 -0.007994 -0.001495 14 H -0.000109 0.000856 -0.001118 0.002715 15 C -0.003301 0.000070 -0.000341 -0.000800 16 H 0.000048 0.000178 0.000254 -0.000032 17 H -0.000539 0.000092 0.000227 -0.000213 18 H -0.000242 -0.000230 -0.000145 0.000021 19 O 0.001639 -0.000619 -0.000678 0.000326 20 H -0.000619 0.000777 -0.000360 -0.000282 21 O -0.000678 -0.000360 0.465126 -0.162622 22 O 0.000326 -0.000282 -0.162622 0.857383 Mulliken charges and spin densities: 1 2 1 H 0.243424 0.000011 2 C -1.681922 0.000035 3 H 0.269542 0.000041 4 H 0.264844 0.000047 5 C 2.505332 -0.001602 6 C -0.662523 0.006147 7 H 0.298507 -0.001003 8 H 0.352175 0.001610 9 C -0.366934 0.017263 10 H 0.161414 -0.004243 11 H 0.243360 -0.002505 12 C -0.232836 -0.014049 13 H 0.293666 0.000655 14 H 0.260307 0.002369 15 C -1.414342 0.000246 16 H 0.318357 0.000217 17 H 0.304056 0.000351 18 H 0.169229 -0.000252 19 O -0.874743 0.001087 20 H 0.107515 -0.000153 21 O -0.176901 0.289837 22 O -0.381527 0.703891 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.904112 0.000133 5 C 2.505332 -0.001602 6 C -0.011842 0.006754 9 C 0.037840 0.010515 12 C 0.321137 -0.011024 15 C -0.622700 0.000562 19 O -0.767228 0.000934 21 O -0.176901 0.289837 22 O -0.381527 0.703891 APT charges: 1 1 H -0.017415 2 C -0.014318 3 H -0.004904 4 H -0.009675 5 C 0.502573 6 C 0.023740 7 H -0.025510 8 H -0.026307 9 C 0.043860 10 H -0.006634 11 H -0.016575 12 C 0.354223 13 H -0.025408 14 H 0.029521 15 C 0.001596 16 H -0.000608 17 H -0.009302 18 H -0.004573 19 O -0.639238 20 H 0.248133 21 O -0.302503 22 O -0.100676 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.046311 5 C 0.502573 6 C -0.028077 9 C 0.020651 12 C 0.358336 15 C -0.012887 19 O -0.391105 21 O -0.302503 22 O -0.100676 Electronic spatial extent (au): = 1462.8917 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9554 Y= 1.5032 Z= 0.8657 Tot= 2.6139 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.8197 YY= -53.4035 ZZ= -57.6878 XY= -3.9403 XZ= 3.6764 YZ= -0.4595 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8494 YY= 4.5668 ZZ= 0.2826 XY= -3.9403 XZ= 3.6764 YZ= -0.4595 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.9891 YYY= -9.9281 ZZZ= -0.0628 XYY= -4.4540 XXY= 11.6212 XXZ= -6.2280 XZZ= -8.2340 YZZ= 0.4085 YYZ= -3.9484 XYZ= 0.2546 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1332.8120 YYYY= -330.4809 ZZZZ= -270.5815 XXXY= -23.6032 XXXZ= 10.9091 YYYX= 1.4355 YYYZ= 7.7852 ZZZX= 3.1601 ZZZY= 3.2249 XXYY= -277.0015 XXZZ= -253.5018 YYZZ= -99.6648 XXYZ= 1.5743 YYXZ= 1.4173 ZZXY= 6.3143 N-N= 5.028790682814D+02 E-N=-2.085939415296D+03 KE= 4.593199222845D+02 Exact polarizability: 99.387 1.410 84.678 -2.712 -2.133 80.804 Approx polarizability: 94.999 3.441 92.123 -4.521 -1.162 93.044 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.00154 -0.00055 -0.00051 2 C(13) -0.00001 -0.01447 -0.00516 -0.00483 3 H(1) 0.00001 0.02760 0.00985 0.00921 4 H(1) 0.00000 -0.01659 -0.00592 -0.00553 5 C(13) 0.00002 0.02750 0.00981 0.00917 6 C(13) -0.00059 -0.66109 -0.23589 -0.22052 7 H(1) 0.00005 0.21206 0.07567 0.07074 8 H(1) 0.00001 0.03163 0.01129 0.01055 9 C(13) 0.00640 7.19446 2.56716 2.39981 10 H(1) -0.00041 -1.81248 -0.64674 -0.60458 11 H(1) -0.00002 -0.09320 -0.03326 -0.03109 12 C(13) -0.01057 -11.88722 -4.24166 -3.96515 13 H(1) 0.00376 16.79061 5.99131 5.60075 14 H(1) 0.00006 0.25940 0.09256 0.08653 15 C(13) -0.00004 -0.04836 -0.01725 -0.01613 16 H(1) 0.00000 -0.01136 -0.00405 -0.00379 17 H(1) 0.00000 -0.00952 -0.00340 -0.00318 18 H(1) -0.00001 -0.03150 -0.01124 -0.01051 19 O(17) 0.00030 -0.18020 -0.06430 -0.06011 20 H(1) -0.00001 -0.06329 -0.02258 -0.02111 21 O(17) 0.04114 -24.93867 -8.89874 -8.31864 22 O(17) 0.03999 -24.24371 -8.65076 -8.08683 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001881 -0.000875 -0.001007 2 Atom 0.001926 -0.001014 -0.000913 3 Atom 0.001317 -0.000729 -0.000588 4 Atom 0.001325 -0.000659 -0.000666 5 Atom 0.004003 -0.001987 -0.002015 6 Atom 0.005857 -0.003883 -0.001974 7 Atom 0.002404 -0.001656 -0.000749 8 Atom 0.007903 -0.006020 -0.001883 9 Atom -0.006457 -0.006536 0.012993 10 Atom -0.000309 0.002977 -0.002668 11 Atom -0.000716 0.002052 -0.001337 12 Atom -0.003795 0.010624 -0.006829 13 Atom -0.009008 0.015942 -0.006934 14 Atom 0.001355 0.001055 -0.002410 15 Atom 0.001717 -0.000677 -0.001041 16 Atom 0.001181 -0.000392 -0.000789 17 Atom 0.001369 -0.000265 -0.001105 18 Atom 0.001158 -0.000538 -0.000620 19 Atom 0.008765 -0.005526 -0.003239 20 Atom 0.005403 -0.002483 -0.002921 21 Atom 0.325622 -0.623253 0.297630 22 Atom 0.621965 -1.210112 0.588147 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000903 0.000532 -0.000178 2 Atom -0.000261 0.000346 -0.000046 3 Atom -0.000002 0.000499 0.000003 4 Atom -0.000229 -0.000063 0.000006 5 Atom 0.000704 0.000006 0.000037 6 Atom 0.002445 0.003375 0.000984 7 Atom 0.001211 0.002410 0.000642 8 Atom -0.001536 0.006349 -0.000825 9 Atom 0.011371 0.012031 0.012437 10 Atom 0.004930 0.000722 0.000864 11 Atom 0.007679 0.003572 0.007129 12 Atom 0.013608 -0.003293 -0.002110 13 Atom 0.003850 -0.002320 -0.006701 14 Atom 0.009000 -0.006722 -0.008017 15 Atom 0.001089 -0.000290 -0.000073 16 Atom 0.000911 0.000135 0.000073 17 Atom 0.001688 -0.000706 -0.000404 18 Atom 0.000558 -0.000380 -0.000108 19 Atom -0.000545 -0.005083 0.000219 20 Atom -0.002849 -0.002894 0.000793 21 Atom -0.411073 1.165273 -0.439401 22 Atom -0.765413 2.126362 -0.748404 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0012 -0.614 -0.219 -0.205 0.2118 0.9144 0.3451 1 H(1) Bbb -0.0011 -0.585 -0.209 -0.195 -0.2528 -0.2898 0.9231 Bcc 0.0022 1.199 0.428 0.400 0.9441 -0.2827 0.1697 Baa -0.0010 -0.139 -0.050 -0.047 0.0660 0.9823 0.1751 2 C(13) Bbb -0.0010 -0.128 -0.046 -0.043 -0.1325 -0.1653 0.9773 Bcc 0.0020 0.267 0.095 0.089 0.9890 -0.0877 0.1193 Baa -0.0007 -0.389 -0.139 -0.130 0.0426 0.9845 -0.1699 3 H(1) Bbb -0.0007 -0.379 -0.135 -0.126 -0.2350 0.1751 0.9561 Bcc 0.0014 0.768 0.274 0.256 0.9711 -0.0008 0.2389 Baa -0.0007 -0.366 -0.130 -0.122 0.1156 0.9888 0.0940 4 H(1) Bbb -0.0007 -0.356 -0.127 -0.119 0.0202 -0.0969 0.9951 Bcc 0.0014 0.722 0.258 0.241 0.9931 -0.1131 -0.0312 Baa -0.0021 -0.280 -0.100 -0.093 -0.1021 0.8870 -0.4504 5 C(13) Bbb -0.0020 -0.268 -0.096 -0.089 -0.0534 0.4472 0.8928 Bcc 0.0041 0.548 0.196 0.183 0.9933 0.1152 0.0018 Baa -0.0045 -0.602 -0.215 -0.201 -0.1882 0.9737 -0.1286 6 C(13) Bbb -0.0032 -0.433 -0.154 -0.144 -0.3605 0.0533 0.9312 Bcc 0.0077 1.035 0.369 0.345 0.9136 0.2216 0.3410 Baa -0.0021 -1.096 -0.391 -0.366 -0.5020 0.1543 0.8510 7 H(1) Bbb -0.0020 -1.059 -0.378 -0.353 -0.1279 0.9599 -0.2495 Bcc 0.0040 2.155 0.769 0.719 0.8554 0.2341 0.4621 Baa -0.0062 -3.308 -1.180 -1.103 0.0672 0.9936 0.0910 8 H(1) Bbb -0.0050 -2.669 -0.952 -0.890 -0.4458 -0.0517 0.8936 Bcc 0.0112 5.977 2.133 1.994 0.8926 -0.1007 0.4394 Baa -0.0179 -2.398 -0.856 -0.800 -0.6961 0.7178 -0.0179 9 C(13) Bbb -0.0088 -1.185 -0.423 -0.395 -0.5704 -0.5377 0.6209 Bcc 0.0267 3.584 1.279 1.195 0.4360 0.4424 0.7837 Baa -0.0039 -2.064 -0.736 -0.688 0.8137 -0.5766 -0.0741 10 H(1) Bbb -0.0028 -1.493 -0.533 -0.498 -0.0093 -0.1403 0.9901 Bcc 0.0067 3.556 1.269 1.186 0.5813 0.8049 0.1195 Baa -0.0082 -4.362 -1.557 -1.455 -0.5059 0.7156 -0.4817 11 H(1) Bbb -0.0046 -2.460 -0.878 -0.821 -0.6839 0.0076 0.7295 Bcc 0.0128 6.822 2.434 2.276 0.5257 0.6985 0.4855 Baa -0.0125 -1.684 -0.601 -0.562 0.8321 -0.4605 0.3092 12 C(13) Bbb -0.0067 -0.904 -0.323 -0.302 -0.1999 0.2711 0.9416 Bcc 0.0193 2.588 0.924 0.863 0.5174 0.8453 -0.1335 Baa -0.0105 -5.615 -2.004 -1.873 0.8149 0.0280 0.5789 13 H(1) Bbb -0.0079 -4.225 -1.508 -1.409 -0.5582 0.3066 0.7710 Bcc 0.0184 9.840 3.511 3.282 0.1559 0.9514 -0.2655 Baa -0.0089 -4.773 -1.703 -1.592 -0.1560 0.6994 0.6975 14 H(1) Bbb -0.0071 -3.808 -1.359 -1.270 0.7798 -0.3462 0.5216 Bcc 0.0161 8.582 3.062 2.862 0.6063 0.6252 -0.4914 Baa -0.0011 -0.151 -0.054 -0.050 -0.3470 0.7575 -0.5530 15 C(13) Bbb -0.0010 -0.140 -0.050 -0.047 -0.1284 0.5457 0.8281 Bcc 0.0022 0.291 0.104 0.097 0.9290 0.3583 -0.0921 Baa -0.0008 -0.435 -0.155 -0.145 -0.3301 0.7977 -0.5047 16 H(1) Bbb -0.0008 -0.423 -0.151 -0.141 -0.2606 0.4369 0.8610 Bcc 0.0016 0.858 0.306 0.286 0.9073 0.4157 0.0636 Baa -0.0013 -0.715 -0.255 -0.239 -0.5517 0.6897 -0.4689 17 H(1) Bbb -0.0013 -0.675 -0.241 -0.225 -0.0951 0.5066 0.8569 Bcc 0.0026 1.390 0.496 0.464 0.8286 0.5174 -0.2139 Baa -0.0007 -0.378 -0.135 -0.126 -0.3379 0.8394 -0.4257 18 H(1) Bbb -0.0007 -0.371 -0.132 -0.124 0.0414 0.4651 0.8843 Bcc 0.0014 0.748 0.267 0.250 0.9403 0.2812 -0.1919 Baa -0.0055 0.401 0.143 0.134 0.0200 0.9985 -0.0505 19 O(17) Bbb -0.0051 0.369 0.132 0.123 0.3453 0.0405 0.9376 Bcc 0.0106 -0.771 -0.275 -0.257 0.9383 -0.0362 -0.3439 Baa -0.0038 -2.052 -0.732 -0.685 0.3451 0.1859 0.9200 20 H(1) Bbb -0.0034 -1.796 -0.641 -0.599 0.2156 0.9383 -0.2705 Bcc 0.0072 3.848 1.373 1.284 0.9135 -0.2917 -0.2838 Baa -0.8605 62.265 22.218 20.769 -0.6238 0.2745 0.7318 21 O(17) Bbb -0.7764 56.183 20.047 18.741 0.3751 0.9266 -0.0279 Bcc 1.6369 -118.448 -42.265 -39.510 0.6857 -0.2571 0.6810 Baa -1.5228 110.186 39.317 36.754 0.7241 0.1765 -0.6668 22 O(17) Bbb -1.4807 107.141 38.230 35.738 0.0438 0.9530 0.2998 Bcc 3.0034 -217.327 -77.548 -72.492 0.6884 -0.2462 0.6823 --------------------------------------------------------------------------------- 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 --- -2.3617 -0.0011 0.0004 0.0008 2.6409 10.1632 Low frequencies --- 50.2304 59.5931 101.7691 Diagonal vibrational polarizability: 64.9363203 30.6386315 17.8227388 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 -- 50.2078 59.5755 101.7634 Red. masses -- 5.9311 4.0676 5.5334 Frc consts -- 0.0088 0.0085 0.0338 IR Inten -- 4.2122 2.2875 0.4010 Atom AN X Y Z X Y Z X Y Z 1 1 0.28 0.07 0.01 0.18 0.10 0.12 0.14 0.06 0.11 2 6 0.19 0.11 -0.01 0.09 0.10 -0.02 0.06 0.08 0.07 3 1 0.14 0.17 -0.01 0.15 0.22 -0.11 0.00 0.18 0.05 4 1 0.21 0.18 0.00 0.02 0.08 -0.08 0.09 0.12 0.09 5 6 0.10 0.00 -0.01 -0.03 -0.03 0.01 -0.02 -0.05 0.00 6 6 0.05 -0.13 -0.03 0.04 -0.02 0.09 -0.09 -0.16 -0.05 7 1 0.01 -0.18 0.01 0.10 -0.02 0.06 -0.16 -0.29 0.02 8 1 0.09 -0.17 -0.12 0.06 -0.03 0.12 -0.13 -0.17 -0.21 9 6 0.03 -0.14 0.01 0.02 -0.03 0.16 -0.03 -0.08 -0.01 10 1 0.01 -0.13 0.06 0.00 0.00 0.28 0.03 -0.09 0.10 11 1 0.02 -0.19 0.01 -0.01 -0.14 0.14 -0.07 -0.12 -0.04 12 6 0.02 -0.11 0.01 0.08 0.09 0.09 0.01 0.08 -0.08 13 1 0.12 0.00 -0.06 0.07 0.09 0.13 0.11 0.20 -0.10 14 1 0.05 -0.25 0.03 0.12 0.19 0.12 0.06 0.03 -0.05 15 6 -0.04 0.07 0.01 -0.17 -0.02 -0.16 -0.15 0.02 0.02 16 1 -0.15 0.13 0.02 -0.11 0.08 -0.24 -0.34 0.11 0.05 17 1 -0.08 -0.02 -0.04 -0.26 -0.10 -0.13 -0.17 -0.10 -0.10 18 1 0.02 0.16 0.06 -0.23 -0.02 -0.23 -0.04 0.11 0.14 19 8 0.18 -0.04 -0.03 -0.11 -0.16 0.10 0.10 -0.11 -0.02 20 1 0.32 -0.13 -0.05 -0.13 -0.12 0.22 0.18 -0.15 -0.03 21 8 -0.17 -0.02 0.10 0.10 0.08 -0.07 -0.17 0.15 -0.19 22 8 -0.34 0.23 -0.04 -0.01 -0.01 -0.19 0.26 0.04 0.24 4 5 6 A A A Frequencies -- 196.8526 208.2369 238.5088 Red. masses -- 2.7248 2.9444 1.3185 Frc consts -- 0.0622 0.0752 0.0442 IR Inten -- 1.8476 3.9142 2.6157 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 0.00 -0.01 0.07 -0.09 -0.25 0.01 -0.12 -0.33 2 6 0.05 0.01 0.04 0.03 -0.02 -0.12 -0.04 0.02 0.04 3 1 0.01 -0.01 0.07 0.04 -0.14 -0.06 -0.36 -0.13 0.30 4 1 0.09 0.04 0.07 0.01 0.12 -0.17 0.22 0.31 0.22 5 6 0.07 0.03 0.01 -0.02 0.02 0.05 -0.02 0.00 -0.02 6 6 0.08 0.07 0.02 0.03 0.02 0.10 -0.04 -0.02 -0.03 7 1 0.08 0.19 -0.02 0.03 0.16 0.06 -0.04 -0.07 -0.02 8 1 0.17 0.05 0.12 0.10 0.01 0.21 -0.05 -0.02 -0.07 9 6 -0.05 -0.06 0.03 -0.02 -0.08 -0.03 -0.02 0.01 0.02 10 1 -0.15 -0.01 0.06 -0.10 -0.04 0.03 -0.02 0.02 0.07 11 1 -0.02 -0.15 0.05 -0.14 -0.14 -0.12 -0.03 -0.03 0.01 12 6 -0.08 0.02 0.03 0.14 -0.12 -0.13 0.01 0.01 0.01 13 1 -0.03 0.09 0.09 0.22 -0.05 -0.30 -0.01 -0.02 -0.02 14 1 -0.10 0.06 0.02 0.24 -0.26 -0.06 0.03 0.01 0.02 15 6 0.15 -0.04 -0.07 -0.05 0.04 0.06 -0.03 0.00 -0.03 16 1 0.56 -0.20 -0.15 0.18 -0.10 0.04 0.29 -0.16 -0.07 17 1 0.10 0.16 0.24 -0.12 0.15 0.31 -0.12 0.14 0.27 18 1 -0.12 -0.14 -0.37 -0.22 0.07 -0.15 -0.26 -0.01 -0.31 19 8 0.01 0.00 0.05 -0.14 0.05 0.08 0.05 -0.03 -0.04 20 1 -0.10 0.08 0.11 -0.10 0.04 0.10 -0.02 0.01 -0.05 21 8 -0.19 0.05 -0.13 -0.01 -0.06 -0.05 0.06 0.00 0.05 22 8 -0.03 -0.08 0.01 0.06 0.13 0.04 0.01 0.03 0.00 7 8 9 A A A Frequencies -- 273.0630 294.8708 338.2114 Red. masses -- 1.2181 1.9268 1.0925 Frc consts -- 0.0535 0.0987 0.0736 IR Inten -- 1.6929 9.5173 106.0060 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 0.20 0.47 0.25 0.00 0.01 -0.02 -0.01 0.01 2 6 -0.03 0.02 0.04 0.13 0.04 -0.06 0.00 -0.03 -0.03 3 1 0.25 0.25 -0.24 0.21 0.09 -0.13 0.06 -0.05 -0.06 4 1 -0.25 -0.35 -0.08 0.04 0.10 -0.16 -0.05 -0.06 -0.08 5 6 -0.02 0.01 -0.02 0.00 -0.04 0.04 0.00 -0.01 0.02 6 6 -0.04 -0.03 -0.03 -0.05 -0.05 -0.03 0.00 0.03 0.02 7 1 -0.04 -0.10 0.00 -0.12 -0.13 0.03 0.01 0.06 0.01 8 1 -0.04 -0.04 -0.10 -0.14 -0.03 -0.11 -0.02 0.04 0.04 9 6 -0.04 -0.02 0.03 0.07 0.07 -0.11 0.01 0.04 -0.01 10 1 -0.06 0.00 0.11 0.21 -0.01 -0.26 0.02 0.03 -0.05 11 1 -0.07 -0.10 0.01 0.14 0.28 -0.07 0.02 0.08 0.00 12 6 0.02 -0.01 -0.01 -0.07 0.04 -0.02 -0.01 0.01 0.01 13 1 0.02 -0.02 -0.06 -0.12 0.00 0.09 -0.02 0.01 0.02 14 1 0.06 -0.03 0.02 -0.18 0.08 -0.10 -0.03 0.01 0.00 15 6 0.01 0.00 -0.01 -0.02 -0.01 0.11 -0.03 0.00 0.01 16 1 0.28 -0.15 -0.03 0.20 -0.19 0.13 0.09 -0.06 0.00 17 1 -0.03 0.15 0.23 -0.07 0.15 0.36 -0.08 0.05 0.15 18 1 -0.17 -0.03 -0.22 -0.17 0.05 -0.09 -0.13 0.02 -0.11 19 8 0.03 0.02 -0.04 -0.03 -0.05 0.05 0.00 0.00 0.01 20 1 -0.05 0.05 -0.06 -0.29 0.11 0.12 0.80 -0.47 -0.11 21 8 0.04 -0.01 0.02 0.01 0.01 0.02 -0.01 0.01 -0.01 22 8 0.01 0.03 0.01 -0.02 -0.03 -0.01 0.00 -0.02 -0.01 10 11 12 A A A Frequencies -- 361.8130 380.7445 422.2281 Red. masses -- 2.4521 2.3967 2.3642 Frc consts -- 0.1891 0.2047 0.2483 IR Inten -- 30.2289 0.3059 6.4923 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 -0.05 -0.04 -0.21 0.03 0.13 0.08 0.11 0.15 2 6 -0.03 -0.11 -0.05 -0.07 -0.05 0.10 -0.04 0.13 0.03 3 1 0.12 -0.21 -0.09 -0.09 -0.05 0.11 -0.21 0.35 0.01 4 1 -0.14 -0.23 -0.14 -0.03 -0.20 0.18 0.09 0.14 0.16 5 6 0.03 -0.02 -0.02 0.02 0.01 0.03 -0.08 -0.04 -0.12 6 6 0.06 0.12 0.01 0.06 -0.06 0.04 0.06 0.04 0.00 7 1 0.18 0.33 -0.12 0.05 -0.11 0.06 0.24 0.17 -0.13 8 1 0.11 0.16 0.28 0.01 -0.05 -0.02 0.08 0.08 0.21 9 6 -0.03 0.05 0.01 0.18 0.01 -0.04 0.07 0.02 0.03 10 1 -0.14 0.09 0.03 0.33 -0.08 -0.27 0.09 0.01 -0.07 11 1 -0.03 -0.04 0.02 0.25 0.30 -0.01 0.11 0.11 0.05 12 6 -0.01 0.02 0.00 0.08 -0.05 0.03 0.09 -0.04 0.04 13 1 0.00 0.02 -0.04 0.15 0.04 0.05 0.17 0.04 -0.06 14 1 0.02 -0.01 0.02 0.03 -0.10 0.00 0.15 -0.13 0.08 15 6 -0.12 0.08 0.07 -0.13 0.05 -0.07 0.02 -0.02 0.12 16 1 -0.16 0.01 0.13 0.01 0.13 -0.18 -0.03 -0.28 0.30 17 1 -0.25 0.04 0.21 -0.28 -0.05 0.04 0.15 0.19 0.20 18 1 -0.14 0.30 -0.01 -0.26 0.09 -0.25 0.10 0.07 0.19 19 8 0.17 -0.13 -0.03 0.00 0.11 -0.01 -0.09 -0.07 -0.12 20 1 -0.33 0.17 0.06 -0.12 0.16 -0.08 0.01 -0.13 -0.10 21 8 -0.02 0.02 0.00 -0.07 0.00 -0.04 -0.05 0.01 -0.02 22 8 -0.01 -0.02 0.00 -0.03 -0.06 0.00 -0.02 -0.04 0.00 13 14 15 A A A Frequencies -- 441.5945 463.5466 536.7837 Red. masses -- 2.2157 2.4780 2.6633 Frc consts -- 0.2546 0.3137 0.4521 IR Inten -- 1.9845 8.2569 6.1158 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 -0.02 -0.18 0.35 -0.08 0.12 -0.12 0.07 -0.11 2 6 -0.01 0.03 -0.10 0.11 0.00 0.03 -0.10 0.08 -0.07 3 1 0.10 -0.07 -0.11 0.09 0.16 -0.05 -0.03 0.00 -0.07 4 1 -0.12 0.14 -0.24 0.10 0.15 -0.02 -0.18 0.10 -0.14 5 6 -0.05 0.04 0.04 -0.05 -0.12 0.06 -0.08 0.06 0.02 6 6 -0.12 0.01 0.05 -0.03 0.03 0.11 -0.03 -0.03 0.10 7 1 -0.13 -0.20 0.13 0.09 0.29 -0.03 0.05 0.05 0.04 8 1 -0.22 0.02 -0.14 0.00 0.09 0.42 0.04 -0.04 0.18 9 6 -0.02 0.12 0.08 -0.05 0.02 0.00 0.04 -0.04 0.03 10 1 0.08 0.07 -0.05 -0.03 0.01 -0.04 0.22 -0.16 -0.33 11 1 -0.05 0.28 0.05 -0.06 0.08 -0.01 0.16 0.35 0.10 12 6 0.12 -0.03 0.02 -0.03 0.00 -0.01 -0.09 -0.09 0.10 13 1 0.25 0.07 -0.34 -0.05 -0.02 0.00 -0.20 -0.19 0.37 14 1 0.33 -0.28 0.16 -0.03 0.04 -0.01 -0.19 0.23 0.02 15 6 0.05 -0.03 -0.04 -0.08 -0.17 -0.01 0.03 0.01 -0.01 16 1 0.10 0.02 -0.09 -0.04 -0.05 -0.10 0.11 -0.01 -0.02 17 1 0.14 0.00 -0.13 -0.11 -0.27 -0.08 0.16 0.11 -0.07 18 1 0.04 -0.21 0.01 -0.12 -0.27 -0.03 0.02 -0.16 0.03 19 8 0.09 -0.02 0.01 0.06 0.13 -0.11 0.09 -0.06 0.00 20 1 -0.08 0.07 0.01 -0.07 0.13 -0.40 -0.02 0.01 0.03 21 8 -0.06 0.02 0.00 0.01 0.00 -0.01 0.01 -0.09 -0.11 22 8 -0.04 -0.09 0.01 0.01 0.02 0.00 0.07 0.14 -0.02 16 17 18 A A A Frequencies -- 604.5612 724.9260 800.6975 Red. masses -- 3.1726 2.4280 2.2108 Frc consts -- 0.6832 0.7518 0.8351 IR Inten -- 3.2790 3.8737 3.9774 Atom AN X Y Z X Y Z X Y Z 1 1 0.14 -0.09 0.09 0.03 -0.04 0.09 0.01 0.00 0.04 2 6 0.13 -0.09 0.06 0.09 -0.09 0.04 0.01 -0.01 0.00 3 1 0.06 -0.03 0.07 0.03 -0.05 0.07 -0.04 0.03 0.01 4 1 0.19 -0.11 0.13 0.17 -0.19 0.15 0.06 -0.04 0.06 5 6 0.08 -0.05 -0.04 0.03 -0.01 -0.05 0.00 0.00 0.01 6 6 -0.02 0.09 -0.09 -0.08 -0.09 0.13 0.01 0.01 0.19 7 1 -0.06 -0.29 0.05 -0.03 0.17 0.02 -0.04 -0.27 0.31 8 1 -0.22 0.11 -0.40 0.08 -0.12 0.35 -0.21 0.05 -0.09 9 6 -0.06 0.17 0.12 -0.11 -0.03 0.02 0.09 0.09 0.02 10 1 -0.17 0.19 -0.11 0.23 -0.20 -0.27 -0.08 0.20 0.38 11 1 0.08 0.20 0.23 -0.07 0.44 0.02 -0.20 -0.23 -0.19 12 6 -0.02 -0.11 0.12 -0.05 0.01 -0.02 0.03 0.06 -0.11 13 1 -0.09 -0.22 -0.02 0.00 0.05 -0.24 -0.11 -0.06 0.26 14 1 0.13 0.01 0.22 0.12 -0.08 0.10 -0.28 0.19 -0.32 15 6 -0.01 0.01 0.00 0.08 0.16 -0.06 0.03 0.06 -0.02 16 1 -0.10 0.00 0.05 0.07 0.12 -0.03 0.03 0.05 -0.01 17 1 -0.14 -0.06 0.10 0.10 0.21 -0.03 0.05 0.09 -0.02 18 1 0.00 0.23 -0.04 0.10 0.22 -0.05 0.05 0.07 0.00 19 8 -0.07 0.01 -0.02 -0.06 -0.05 -0.08 -0.01 -0.05 -0.09 20 1 -0.03 -0.01 0.00 -0.01 -0.05 -0.02 -0.04 -0.04 -0.10 21 8 -0.04 -0.12 -0.12 0.03 0.05 0.03 -0.04 -0.10 -0.02 22 8 0.04 0.10 -0.01 0.01 -0.01 -0.01 -0.03 0.00 0.03 19 20 21 A A A Frequencies -- 865.4459 893.6676 943.3631 Red. masses -- 2.4321 2.6177 1.9046 Frc consts -- 1.0733 1.2317 0.9986 IR Inten -- 3.9724 7.9535 2.8846 Atom AN X Y Z X Y Z X Y Z 1 1 -0.25 0.19 0.00 0.06 -0.06 0.00 -0.16 0.04 -0.18 2 6 -0.06 0.07 -0.09 0.02 -0.03 0.03 0.07 0.02 0.09 3 1 -0.27 0.17 -0.03 0.09 -0.07 0.02 0.34 -0.41 0.16 4 1 0.10 -0.12 0.14 -0.04 0.02 -0.04 -0.14 -0.06 -0.10 5 6 0.10 -0.02 -0.08 -0.06 -0.01 -0.01 -0.04 0.10 0.06 6 6 0.13 -0.07 0.10 -0.03 -0.10 -0.13 0.11 0.00 0.00 7 1 0.12 -0.24 0.16 0.25 0.28 -0.39 0.15 -0.18 0.04 8 1 0.18 -0.14 -0.10 0.14 -0.07 0.35 0.13 -0.04 -0.16 9 6 -0.06 0.07 0.08 0.02 0.07 0.08 0.02 0.02 0.03 10 1 0.11 -0.01 -0.03 0.33 -0.03 0.28 -0.01 0.03 0.02 11 1 -0.02 0.26 0.09 0.10 0.06 0.14 0.10 -0.02 0.10 12 6 -0.12 0.05 -0.11 0.03 0.18 -0.07 -0.10 -0.03 -0.05 13 1 -0.13 -0.01 -0.43 -0.10 -0.01 -0.21 -0.06 -0.01 -0.26 14 1 0.08 -0.09 0.02 0.14 0.18 0.01 0.02 -0.15 0.02 15 6 -0.01 -0.11 0.00 -0.01 0.05 0.00 -0.08 -0.01 0.03 16 1 -0.16 -0.19 0.11 0.09 0.04 -0.05 0.10 -0.08 -0.01 17 1 -0.14 -0.17 0.12 0.12 0.13 -0.09 0.19 0.17 -0.13 18 1 0.03 0.14 -0.01 -0.03 -0.15 0.03 -0.08 -0.42 0.15 19 8 0.03 0.03 0.06 0.01 0.03 0.06 -0.04 -0.04 -0.09 20 1 0.03 0.05 0.10 0.05 0.01 0.05 -0.01 -0.04 -0.04 21 8 0.01 -0.02 0.00 -0.04 -0.19 -0.03 0.01 0.03 0.01 22 8 0.00 0.00 0.00 -0.03 0.01 0.03 0.01 0.00 -0.01 22 23 24 A A A Frequencies -- 947.2939 976.3670 1008.2876 Red. masses -- 1.6358 2.3853 1.3846 Frc consts -- 0.8649 1.3397 0.8294 IR Inten -- 2.6627 44.2269 7.4685 Atom AN X Y Z X Y Z X Y Z 1 1 0.29 -0.16 0.07 -0.26 0.15 -0.18 -0.30 0.22 0.03 2 6 -0.10 0.00 0.01 0.01 0.08 0.01 0.04 0.03 -0.09 3 1 -0.03 0.20 -0.13 0.15 -0.22 0.09 -0.24 0.07 0.05 4 1 -0.17 0.33 -0.15 -0.11 -0.04 -0.08 0.27 -0.32 0.24 5 6 0.01 -0.04 0.10 0.12 0.08 0.06 0.05 0.01 0.01 6 6 0.06 -0.02 -0.02 -0.03 0.05 -0.01 -0.04 -0.05 -0.01 7 1 0.08 -0.05 -0.02 -0.27 0.13 0.08 -0.02 0.14 -0.08 8 1 0.05 -0.01 -0.02 0.16 -0.05 -0.10 -0.13 0.04 0.20 9 6 0.02 0.02 0.02 -0.06 -0.08 -0.02 0.02 0.05 -0.02 10 1 0.00 0.03 0.05 0.15 -0.18 -0.17 -0.08 0.10 0.11 11 1 0.11 -0.05 0.10 -0.03 0.21 -0.01 0.01 -0.14 -0.01 12 6 -0.07 -0.01 -0.02 0.10 0.13 0.02 0.00 -0.03 0.04 13 1 -0.05 -0.01 -0.23 0.06 0.10 0.15 -0.01 -0.05 -0.01 14 1 0.05 -0.11 0.06 0.13 0.25 0.04 -0.01 -0.06 0.03 15 6 0.09 0.06 0.07 0.03 -0.10 0.06 -0.02 0.02 0.09 16 1 0.13 0.49 -0.23 -0.07 0.11 -0.03 0.21 0.28 -0.18 17 1 -0.21 -0.32 0.00 -0.27 -0.39 0.12 0.01 -0.14 -0.14 18 1 -0.10 0.07 -0.17 -0.06 0.10 -0.10 -0.16 -0.37 0.01 19 8 -0.03 -0.04 -0.05 -0.06 -0.05 -0.11 -0.01 -0.02 -0.02 20 1 -0.02 -0.05 -0.05 0.00 -0.04 0.07 0.02 0.01 0.15 21 8 0.01 0.01 0.00 -0.01 -0.09 0.00 0.00 0.01 -0.01 22 8 0.01 0.01 -0.01 -0.03 0.00 0.03 0.01 0.00 -0.01 25 26 27 A A A Frequencies -- 1045.4352 1073.4513 1102.2040 Red. masses -- 1.6300 1.5472 2.1234 Frc consts -- 1.0496 1.0504 1.5199 IR Inten -- 3.2037 0.8610 4.7789 Atom AN X Y Z X Y Z X Y Z 1 1 -0.22 0.11 -0.21 0.05 -0.05 -0.03 0.19 -0.10 0.15 2 6 0.00 0.09 0.04 0.00 0.00 0.03 0.02 -0.08 -0.01 3 1 0.22 -0.27 0.10 0.10 -0.06 0.01 -0.07 0.12 -0.06 4 1 -0.20 0.00 -0.14 -0.07 0.05 -0.05 0.14 0.00 0.09 5 6 0.05 -0.02 0.01 -0.01 0.02 -0.05 -0.01 0.12 -0.05 6 6 -0.09 -0.07 -0.01 0.03 -0.07 -0.03 -0.10 0.12 -0.02 7 1 0.01 0.20 -0.14 0.39 -0.14 -0.19 -0.15 0.11 0.00 8 1 -0.09 0.00 0.31 0.17 -0.11 0.04 0.07 0.03 -0.09 9 6 0.07 0.07 0.02 -0.09 0.07 0.05 0.08 -0.06 0.14 10 1 0.09 0.09 0.32 -0.04 0.03 -0.11 0.50 -0.22 0.29 11 1 0.02 -0.17 -0.01 -0.37 0.27 -0.19 0.10 0.07 0.14 12 6 -0.04 -0.08 0.01 0.09 -0.07 -0.04 -0.04 -0.06 -0.11 13 1 -0.06 -0.11 -0.06 -0.02 -0.13 0.39 -0.05 -0.06 0.00 14 1 -0.11 -0.18 -0.04 -0.25 0.14 -0.27 -0.20 -0.12 -0.22 15 6 0.06 -0.04 -0.05 0.01 -0.01 0.04 -0.01 -0.05 0.03 16 1 -0.16 -0.10 0.09 0.04 0.13 -0.07 -0.04 0.01 0.00 17 1 -0.15 -0.11 0.16 -0.07 -0.15 -0.02 -0.09 -0.15 0.03 18 1 0.12 0.37 -0.08 -0.07 -0.06 -0.05 -0.05 -0.03 -0.03 19 8 -0.02 0.01 0.00 0.00 0.01 0.01 0.01 0.00 -0.03 20 1 -0.02 -0.01 -0.06 0.05 0.03 0.18 0.09 0.07 0.40 21 8 0.00 0.04 0.00 0.00 0.05 0.01 0.00 0.04 0.01 22 8 0.02 0.00 -0.02 -0.01 -0.02 0.01 0.01 0.00 -0.01 28 29 30 A A A Frequencies -- 1159.1961 1191.4026 1225.3222 Red. masses -- 1.8975 1.5389 1.9372 Frc consts -- 1.5023 1.2870 1.7137 IR Inten -- 46.6700 5.8690 14.0056 Atom AN X Y Z X Y Z X Y Z 1 1 0.29 -0.19 0.11 0.00 0.02 0.07 0.05 -0.05 -0.02 2 6 -0.04 -0.07 0.03 -0.03 -0.02 -0.04 -0.04 0.00 0.02 3 1 0.03 0.11 -0.10 -0.16 0.16 -0.06 0.03 0.06 -0.05 4 1 -0.03 0.18 -0.03 0.04 0.05 0.02 -0.11 0.14 -0.09 5 6 0.04 0.13 -0.03 0.08 -0.01 0.13 0.11 -0.02 0.01 6 6 0.01 -0.09 0.05 0.02 -0.01 -0.05 -0.01 -0.03 0.00 7 1 -0.11 0.11 0.04 -0.33 0.23 0.05 -0.07 0.04 0.02 8 1 0.20 -0.17 0.10 0.42 -0.20 -0.09 -0.33 0.15 0.19 9 6 0.00 0.07 -0.11 -0.04 0.07 0.01 0.01 -0.01 0.04 10 1 -0.10 0.15 0.15 0.27 -0.04 0.22 -0.19 0.04 -0.19 11 1 -0.11 -0.13 -0.19 -0.07 0.06 -0.02 0.26 -0.08 0.24 12 6 -0.01 0.02 0.11 0.04 -0.05 0.00 0.02 -0.05 -0.08 13 1 0.01 0.01 -0.10 -0.13 -0.25 0.07 -0.12 -0.20 -0.02 14 1 0.06 -0.14 0.17 -0.06 0.06 -0.07 0.19 0.44 0.02 15 6 -0.04 -0.05 -0.02 -0.05 0.02 -0.04 -0.05 0.01 -0.02 16 1 -0.07 -0.18 0.08 0.02 -0.17 0.06 0.04 -0.12 0.03 17 1 -0.01 0.02 0.03 0.12 0.21 -0.02 0.09 0.14 -0.04 18 1 0.02 -0.05 0.05 0.07 -0.06 0.12 0.03 -0.09 0.09 19 8 0.00 0.01 -0.06 -0.01 -0.02 -0.01 -0.01 0.01 -0.04 20 1 0.14 0.10 0.60 -0.10 -0.07 -0.37 0.09 0.06 0.36 21 8 -0.02 -0.03 -0.01 -0.01 0.03 -0.01 0.09 0.05 -0.07 22 8 0.02 0.01 -0.02 -0.01 -0.01 0.00 -0.11 -0.03 0.10 31 32 33 A A A Frequencies -- 1240.7348 1264.9274 1300.7587 Red. masses -- 2.5538 2.0416 1.6861 Frc consts -- 2.3163 1.9246 1.6808 IR Inten -- 22.5917 28.4090 9.2982 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.05 0.13 -0.02 0.06 0.16 -0.03 0.03 0.03 2 6 0.07 -0.03 -0.04 0.01 -0.03 -0.06 -0.01 0.00 -0.02 3 1 -0.08 -0.06 0.07 -0.18 0.09 -0.01 -0.06 0.06 -0.02 4 1 0.23 -0.22 0.18 0.16 -0.03 0.11 0.02 0.04 0.00 5 6 -0.21 0.13 0.05 -0.02 0.09 0.20 0.06 0.00 0.07 6 6 0.01 -0.03 0.01 -0.01 -0.05 -0.05 -0.03 0.02 -0.03 7 1 0.11 -0.02 -0.04 0.25 -0.07 -0.17 0.25 -0.10 -0.12 8 1 0.31 -0.18 -0.10 -0.14 0.06 0.17 0.02 0.01 0.00 9 6 0.01 0.03 -0.06 0.00 0.00 0.06 0.02 0.00 0.02 10 1 -0.04 0.06 0.04 -0.38 0.11 -0.33 0.08 -0.02 0.08 11 1 0.09 -0.14 0.00 0.23 0.00 0.24 -0.32 0.12 -0.25 12 6 0.00 -0.03 0.02 0.02 0.02 -0.07 -0.08 -0.01 0.03 13 1 -0.11 -0.19 -0.13 0.11 0.18 0.19 0.40 0.60 0.11 14 1 0.21 0.30 0.15 -0.08 -0.04 -0.13 -0.15 -0.30 -0.01 15 6 0.09 -0.05 -0.01 0.02 -0.03 -0.08 -0.02 0.01 -0.02 16 1 -0.21 0.11 0.02 -0.17 -0.16 0.10 0.02 -0.08 0.02 17 1 -0.18 -0.18 0.19 -0.05 0.10 0.18 0.02 0.06 0.01 18 1 0.02 0.27 -0.16 0.14 0.17 0.04 0.05 -0.02 0.07 19 8 0.02 -0.02 0.01 -0.01 -0.01 -0.05 -0.01 0.00 -0.01 20 1 -0.04 -0.03 -0.18 0.02 0.01 0.13 -0.01 -0.01 -0.04 21 8 0.09 0.04 -0.09 -0.05 -0.02 0.06 0.11 -0.03 -0.09 22 8 -0.10 -0.02 0.10 0.05 0.00 -0.05 -0.07 0.01 0.07 34 35 36 A A A Frequencies -- 1332.6864 1376.3885 1392.9681 Red. masses -- 1.2279 1.5158 1.4591 Frc consts -- 1.2850 1.6919 1.6681 IR Inten -- 14.7154 20.1508 2.7403 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 0.06 0.04 0.10 -0.07 0.03 -0.05 0.03 0.03 2 6 0.01 0.00 -0.02 -0.04 -0.03 0.00 0.03 -0.01 0.00 3 1 -0.07 0.02 0.01 0.13 0.04 -0.12 -0.08 0.01 0.05 4 1 0.02 0.02 0.00 0.11 0.10 0.11 -0.04 0.00 -0.06 5 6 0.01 -0.02 0.08 0.09 0.12 -0.04 -0.06 0.01 0.02 6 6 0.01 0.05 -0.01 -0.06 -0.01 0.01 0.11 -0.05 -0.05 7 1 0.43 -0.25 -0.12 0.20 0.01 -0.12 -0.40 0.22 0.11 8 1 -0.26 0.17 -0.02 -0.11 0.03 0.04 -0.35 0.20 0.09 9 6 -0.01 -0.05 -0.04 0.08 -0.04 0.04 0.00 -0.03 0.06 10 1 0.33 -0.17 0.16 -0.22 0.06 -0.16 -0.06 -0.03 -0.14 11 1 -0.26 0.03 -0.25 -0.19 0.05 -0.19 -0.24 0.15 -0.14 12 6 0.00 0.02 0.04 -0.01 0.03 0.00 0.03 0.06 0.05 13 1 -0.25 -0.33 -0.15 -0.17 -0.20 -0.16 -0.16 -0.20 -0.20 14 1 0.15 0.07 0.15 0.07 0.04 0.06 -0.33 -0.36 -0.20 15 6 -0.01 -0.01 -0.03 0.01 0.03 0.01 0.03 0.01 -0.01 16 1 0.00 -0.02 -0.01 -0.06 -0.21 0.17 -0.10 -0.03 0.07 17 1 0.03 0.10 0.04 -0.18 -0.22 -0.01 -0.08 -0.05 0.06 18 1 0.07 0.09 0.04 -0.07 -0.30 0.01 -0.01 -0.05 -0.04 19 8 0.00 0.01 -0.03 -0.01 -0.03 0.04 0.01 0.00 -0.01 20 1 0.05 0.03 0.20 -0.13 -0.10 -0.52 0.02 0.01 0.08 21 8 -0.02 0.02 0.01 -0.01 0.01 0.01 0.03 0.00 -0.04 22 8 0.01 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 0.02 37 38 39 A A A Frequencies -- 1404.3910 1416.1588 1423.5181 Red. masses -- 1.3504 1.3797 1.3764 Frc consts -- 1.5693 1.6303 1.6433 IR Inten -- 8.2539 19.9812 5.1871 Atom AN X Y Z X Y Z X Y Z 1 1 -0.21 0.06 -0.08 0.41 -0.10 0.11 0.16 -0.03 0.07 2 6 0.05 -0.03 0.02 -0.08 0.09 -0.05 -0.02 0.04 -0.02 3 1 -0.17 0.20 0.01 0.23 -0.41 0.05 0.04 -0.18 0.06 4 1 -0.13 0.09 -0.18 0.17 -0.31 0.31 0.04 -0.14 0.08 5 6 0.00 -0.02 0.00 0.01 -0.08 0.03 -0.04 -0.03 0.02 6 6 -0.06 0.02 0.00 -0.05 0.03 0.00 0.05 -0.02 -0.05 7 1 -0.03 0.05 -0.03 0.03 -0.05 -0.01 -0.31 0.14 0.08 8 1 0.31 -0.16 -0.06 0.27 -0.13 -0.06 -0.06 0.05 0.06 9 6 0.11 -0.02 0.06 0.03 -0.02 0.02 0.06 0.01 0.06 10 1 -0.33 0.12 -0.27 -0.17 0.05 -0.14 0.02 0.02 -0.05 11 1 -0.23 0.02 -0.21 0.00 0.01 0.00 -0.40 0.07 -0.31 12 6 -0.01 0.02 0.00 0.02 0.04 0.02 -0.07 -0.06 -0.05 13 1 -0.13 -0.13 -0.14 -0.12 -0.16 -0.14 0.11 0.19 0.12 14 1 0.05 0.02 0.03 -0.16 -0.18 -0.11 0.39 0.40 0.26 15 6 -0.04 -0.07 0.02 -0.01 0.01 -0.01 0.02 0.02 -0.01 16 1 0.11 0.24 -0.22 0.09 -0.01 -0.03 -0.08 -0.02 0.05 17 1 0.23 0.22 -0.02 0.02 0.04 -0.02 -0.04 -0.02 0.03 18 1 0.05 0.30 0.01 0.06 0.05 0.06 -0.02 -0.06 -0.03 19 8 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 0.01 -0.01 20 1 0.02 0.01 0.06 0.04 0.03 0.17 0.03 0.02 0.11 21 8 -0.01 0.00 0.00 0.01 0.00 -0.02 -0.03 0.00 0.04 22 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.02 0.00 -0.02 40 41 42 A A A Frequencies -- 1435.0742 1479.7936 1482.1278 Red. masses -- 1.3748 1.0593 1.0685 Frc consts -- 1.6682 1.3667 1.3830 IR Inten -- 14.1230 0.3852 6.9748 Atom AN X Y Z X Y Z X Y Z 1 1 0.14 -0.05 0.08 0.07 0.08 0.31 0.07 -0.07 -0.13 2 6 -0.05 0.00 -0.01 0.02 0.00 -0.02 0.00 0.01 0.01 3 1 0.26 -0.12 -0.11 -0.22 -0.20 0.22 -0.05 0.07 0.00 4 1 0.20 0.05 0.22 -0.12 0.07 -0.17 -0.06 -0.15 -0.02 5 6 0.03 0.09 -0.02 -0.01 0.01 -0.01 0.00 -0.01 0.00 6 6 0.05 -0.04 0.00 0.00 -0.03 0.04 0.00 -0.01 0.01 7 1 -0.03 0.17 -0.04 0.10 0.32 -0.14 0.05 0.19 -0.09 8 1 -0.35 0.14 -0.02 -0.13 -0.03 -0.34 -0.08 -0.01 -0.20 9 6 -0.03 0.01 0.00 0.00 0.00 0.00 0.01 -0.05 -0.03 10 1 0.11 -0.05 0.03 -0.01 0.01 0.00 -0.29 0.15 0.44 11 1 -0.03 -0.01 0.00 0.01 0.00 0.01 0.11 0.56 0.03 12 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 13 1 0.04 0.05 0.05 0.03 0.02 -0.03 -0.03 -0.03 0.07 14 1 0.00 -0.01 0.00 -0.01 0.06 -0.01 0.07 -0.02 0.04 15 6 -0.05 -0.11 0.03 -0.03 0.02 0.00 0.00 -0.01 -0.02 16 1 0.12 0.31 -0.30 0.41 -0.23 -0.03 -0.06 0.16 -0.09 17 1 0.27 0.25 0.02 -0.11 -0.26 -0.19 -0.10 0.11 0.28 18 1 0.06 0.38 0.03 0.16 0.19 0.17 0.11 -0.16 0.16 19 8 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.07 -0.04 -0.25 0.00 0.00 0.00 0.00 0.00 0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1496.2290 1496.7005 1498.7733 Red. masses -- 1.0797 1.0723 1.0836 Frc consts -- 1.4241 1.4153 1.4341 IR Inten -- 6.0984 3.9395 12.0103 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 0.12 0.25 -0.11 0.16 0.34 0.13 -0.12 -0.19 2 6 0.00 -0.02 -0.02 0.00 -0.01 -0.03 0.01 0.01 0.02 3 1 0.06 -0.15 0.03 0.04 -0.23 0.07 -0.09 0.12 0.00 4 1 0.09 0.26 0.01 0.07 0.32 -0.03 -0.09 -0.24 -0.02 5 6 -0.01 0.01 -0.01 0.01 -0.03 -0.01 -0.01 0.03 -0.01 6 6 0.01 0.02 -0.05 -0.01 0.00 0.01 0.01 0.00 -0.02 7 1 -0.16 -0.37 0.17 0.03 0.10 -0.04 -0.08 -0.18 0.09 8 1 0.11 0.06 0.43 0.01 -0.04 -0.12 0.02 0.05 0.23 9 6 0.01 -0.03 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 10 1 -0.18 0.09 0.29 -0.07 0.04 0.05 0.03 -0.01 -0.04 11 1 0.06 0.35 0.00 0.03 0.07 0.02 0.00 -0.05 0.00 12 6 0.00 -0.01 0.01 -0.01 0.03 -0.04 -0.01 0.04 -0.04 13 1 0.04 0.01 -0.11 -0.16 -0.11 0.38 -0.19 -0.12 0.44 14 1 -0.05 0.12 -0.03 0.25 -0.36 0.14 0.30 -0.41 0.18 15 6 -0.02 0.00 0.01 0.02 0.00 0.02 -0.02 0.00 0.00 16 1 0.21 -0.10 -0.03 -0.25 0.03 0.11 0.28 -0.09 -0.07 17 1 0.01 -0.11 -0.15 0.17 0.09 -0.10 -0.11 -0.15 -0.04 18 1 0.05 0.17 0.04 -0.21 -0.05 -0.26 0.15 0.13 0.17 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 20 1 0.00 -0.01 -0.03 0.00 0.01 0.04 -0.01 -0.02 -0.06 21 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 0.01 -0.01 22 8 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 46 47 48 A A A Frequencies -- 1508.0636 1523.1723 3039.7012 Red. masses -- 1.1027 1.0586 1.0528 Frc consts -- 1.4775 1.4470 5.7316 IR Inten -- 4.2408 4.7101 2.8682 Atom AN X Y Z X Y Z X Y Z 1 1 -0.35 0.06 -0.24 0.12 -0.13 -0.25 -0.18 -0.37 0.12 2 6 -0.02 -0.03 0.02 0.00 0.02 0.01 -0.01 0.02 -0.02 3 1 0.43 0.19 -0.33 -0.05 0.16 -0.04 0.15 0.15 0.27 4 1 0.31 0.22 0.28 -0.06 -0.28 0.03 0.20 -0.05 -0.20 5 6 -0.05 -0.05 0.03 0.00 0.01 0.04 0.00 0.00 0.00 6 6 0.01 -0.01 0.01 0.01 -0.01 0.00 -0.01 -0.04 0.04 7 1 -0.02 0.18 -0.05 0.05 0.06 -0.05 -0.18 -0.13 -0.35 8 1 0.01 -0.05 -0.20 -0.07 0.02 -0.06 0.27 0.59 -0.11 9 6 0.01 0.00 0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 10 1 -0.04 0.02 0.00 -0.10 0.05 0.15 -0.01 -0.03 0.00 11 1 -0.02 0.04 -0.02 0.02 0.19 0.00 -0.04 0.00 0.06 12 6 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 -0.02 -0.01 0.06 0.02 0.01 -0.04 0.00 0.00 0.00 14 1 0.05 -0.03 0.03 -0.02 0.04 -0.01 0.01 0.00 -0.01 15 6 0.00 0.03 -0.01 0.00 0.00 0.04 0.00 0.00 0.00 16 1 0.21 -0.15 0.02 -0.04 -0.22 0.18 0.00 0.00 0.00 17 1 -0.11 -0.17 -0.08 0.29 -0.09 -0.48 0.00 0.00 0.00 18 1 0.10 0.08 0.09 -0.27 0.27 -0.38 0.01 0.00 -0.01 19 8 0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 20 1 0.04 0.03 0.15 0.01 0.00 0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3044.0480 3057.4672 3063.4638 Red. masses -- 1.0463 1.0372 1.0632 Frc consts -- 5.7121 5.7124 5.8791 IR Inten -- 40.1503 7.2138 11.0077 Atom AN X Y Z X Y Z X Y Z 1 1 0.22 0.46 -0.15 -0.04 -0.09 0.03 0.00 0.00 0.00 2 6 0.02 -0.03 0.02 0.00 0.01 0.00 0.00 0.00 0.00 3 1 -0.18 -0.18 -0.34 0.03 0.03 0.05 0.01 0.01 0.02 4 1 -0.26 0.06 0.26 0.05 -0.01 -0.05 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 -0.01 -0.03 0.03 0.00 0.00 -0.01 0.01 0.02 0.01 7 1 -0.13 -0.10 -0.25 0.03 0.03 0.07 -0.09 -0.06 -0.19 8 1 0.21 0.46 -0.09 -0.04 -0.08 0.02 -0.07 -0.15 0.03 9 6 0.00 0.00 0.00 0.00 0.01 0.01 0.01 -0.06 -0.03 10 1 -0.02 -0.04 0.00 -0.06 -0.15 0.02 0.29 0.66 -0.09 11 1 -0.03 0.00 0.04 0.08 0.00 -0.10 -0.36 0.01 0.44 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 13 1 -0.01 0.00 0.00 -0.02 0.01 0.00 0.10 -0.09 0.01 14 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 0.02 15 6 0.00 -0.01 0.00 -0.02 -0.04 0.01 -0.01 -0.01 0.00 16 1 0.04 0.06 0.10 0.20 0.29 0.48 0.05 0.07 0.12 17 1 -0.07 0.05 -0.05 -0.36 0.29 -0.25 -0.06 0.05 -0.04 18 1 0.08 -0.02 -0.07 0.41 -0.10 -0.33 0.09 -0.02 -0.08 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3086.9735 3093.5217 3106.2923 Red. masses -- 1.0958 1.0638 1.1012 Frc consts -- 6.1527 5.9979 6.2607 IR Inten -- 21.6641 22.2740 14.9986 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 -0.08 0.03 0.01 0.01 0.00 -0.03 -0.06 0.02 2 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 3 1 -0.04 -0.04 -0.07 0.00 0.00 0.01 -0.03 -0.03 -0.05 4 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.04 -0.05 -0.05 0.00 0.00 0.01 -0.01 -0.01 0.00 7 1 0.34 0.23 0.69 -0.05 -0.03 -0.09 0.03 0.02 0.05 8 1 0.19 0.41 -0.09 -0.01 -0.02 0.01 0.06 0.13 -0.03 9 6 0.01 -0.01 -0.01 -0.01 0.00 0.02 -0.06 -0.05 0.05 10 1 0.05 0.12 -0.02 0.00 0.01 0.00 0.24 0.58 -0.06 11 1 -0.15 0.01 0.19 0.17 -0.01 -0.22 0.43 -0.04 -0.55 12 6 -0.01 0.01 -0.01 -0.03 0.04 -0.04 0.01 -0.01 0.00 13 1 0.13 -0.11 0.01 0.64 -0.52 0.07 -0.18 0.15 -0.02 14 1 -0.04 0.00 0.05 -0.27 0.01 0.38 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.03 17 1 -0.02 0.01 -0.01 0.01 0.00 0.00 0.03 -0.03 0.02 18 1 0.02 -0.01 -0.02 0.00 0.00 0.00 0.03 -0.01 -0.03 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3115.4680 3132.6196 3137.6184 Red. masses -- 1.1007 1.1029 1.1021 Frc consts -- 6.2948 6.3769 6.3927 IR Inten -- 34.2938 0.5393 32.5311 Atom AN X Y Z X Y Z X Y Z 1 1 0.28 0.60 -0.20 0.05 0.12 -0.02 -0.02 -0.06 0.01 2 6 -0.06 -0.07 -0.01 -0.03 0.01 0.06 0.02 -0.01 -0.05 3 1 0.27 0.26 0.52 -0.16 -0.15 -0.28 0.15 0.14 0.26 4 1 0.18 -0.06 -0.19 0.43 -0.11 -0.42 -0.33 0.08 0.32 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.04 0.03 0.09 0.00 0.00 -0.01 0.02 0.01 0.04 8 1 0.03 0.07 -0.02 0.00 0.01 0.00 0.01 0.01 0.00 9 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.03 0.07 -0.01 0.00 0.00 0.00 -0.02 -0.04 0.00 11 1 0.03 0.00 -0.03 0.00 0.00 0.00 -0.01 0.00 0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 15 6 0.00 0.00 0.00 0.01 -0.02 -0.06 -0.03 0.00 -0.07 16 1 -0.01 -0.02 -0.03 0.17 0.24 0.38 0.20 0.30 0.48 17 1 -0.03 0.03 -0.02 0.04 -0.04 0.01 0.35 -0.30 0.24 18 1 0.01 0.00 -0.01 -0.38 0.09 0.30 -0.14 0.03 0.10 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3138.3666 3172.7285 3876.0621 Red. masses -- 1.1020 1.1050 1.0661 Frc consts -- 6.3952 6.5534 9.4372 IR Inten -- 34.6592 4.2137 21.5787 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.09 -0.08 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.24 -0.06 -0.23 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 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 10 1 -0.02 -0.05 0.01 -0.02 -0.04 0.00 0.00 0.00 0.00 11 1 -0.01 0.00 0.02 -0.06 0.01 0.09 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.07 -0.02 -0.06 0.00 0.00 0.00 13 1 0.01 0.00 0.00 -0.34 0.27 -0.04 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 -0.50 0.01 0.74 0.00 0.00 0.00 15 6 -0.07 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.44 -0.37 0.32 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.48 -0.11 -0.40 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 0.03 0.05 -0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.47 -0.86 0.21 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Molecular mass: 133.08647 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 614.066271991.557602069.83481 X 0.99980 -0.01698 0.01102 Y 0.01811 0.99342 -0.11304 Z -0.00902 0.11322 0.99353 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.14105 0.04349 0.04185 Rotational constants (GHZ): 2.93900 0.90620 0.87193 Zero-point vibrational energy 502828.8 (Joules/Mol) 120.17898 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 72.24 85.72 146.41 283.23 299.61 (Kelvin) 343.16 392.88 424.25 486.61 520.57 547.81 607.49 635.36 666.94 772.31 869.83 1043.01 1152.02 1245.18 1285.79 1357.29 1362.94 1404.77 1450.70 1504.15 1544.46 1585.82 1667.82 1714.16 1762.96 1785.14 1819.95 1871.50 1917.44 1980.31 2004.17 2020.60 2037.53 2048.12 2064.75 2129.09 2132.45 2152.74 2153.42 2156.40 2169.76 2191.50 4373.45 4379.70 4399.01 4407.64 4441.46 4450.88 4469.26 4482.46 4507.14 4514.33 4515.40 4564.84 5576.78 Zero-point correction= 0.191517 (Hartree/Particle) Thermal correction to Energy= 0.202174 Thermal correction to Enthalpy= 0.203119 Thermal correction to Gibbs Free Energy= 0.154784 Sum of electronic and zero-point Energies= -461.855093 Sum of electronic and thermal Energies= -461.844436 Sum of electronic and thermal Enthalpies= -461.843492 Sum of electronic and thermal Free Energies= -461.891826 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.866 39.169 101.728 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.316 Vibrational 125.089 33.207 30.464 Vibration 1 0.595 1.978 4.809 Vibration 2 0.597 1.974 4.471 Vibration 3 0.604 1.948 3.420 Vibration 4 0.636 1.844 2.162 Vibration 5 0.642 1.828 2.059 Vibration 6 0.656 1.782 1.814 Vibration 7 0.676 1.723 1.577 Vibration 8 0.689 1.683 1.446 Vibration 9 0.719 1.599 1.221 Vibration 10 0.736 1.551 1.114 Vibration 11 0.750 1.511 1.036 Vibration 12 0.785 1.422 0.884 Vibration 13 0.801 1.379 0.822 Vibration 14 0.821 1.331 0.756 Vibration 15 0.892 1.169 0.572 Vibration 16 0.963 1.022 0.442 Q Log10(Q) Ln(Q) Total Bot 0.637161D-71 -71.195751 -163.934275 Total V=0 0.786949D+17 16.895947 38.904355 Vib (Bot) 0.926925D-85 -85.032955 -195.795615 Vib (Bot) 1 0.411727D+01 0.614609 1.415190 Vib (Bot) 2 0.346641D+01 0.539880 1.243119 Vib (Bot) 3 0.201602D+01 0.304495 0.701126 Vib (Bot) 4 0.101413D+01 0.006092 0.014028 Vib (Bot) 5 0.954471D+00 -0.020237 -0.046598 Vib (Bot) 6 0.822669D+00 -0.084775 -0.195202 Vib (Bot) 7 0.706644D+00 -0.150799 -0.347228 Vib (Bot) 8 0.646799D+00 -0.189231 -0.435719 Vib (Bot) 9 0.549640D+00 -0.259922 -0.598492 Vib (Bot) 10 0.505977D+00 -0.295869 -0.681264 Vib (Bot) 11 0.474627D+00 -0.323648 -0.745227 Vib (Bot) 12 0.415155D+00 -0.381790 -0.879104 Vib (Bot) 13 0.390973D+00 -0.407853 -0.939117 Vib (Bot) 14 0.365849D+00 -0.436698 -1.005533 Vib (Bot) 15 0.296053D+00 -0.528631 -1.217217 Vib (Bot) 16 0.245829D+00 -0.609366 -1.403118 Vib (V=0) 0.114483D+04 3.058742 7.043015 Vib (V=0) 1 0.464752D+01 0.667221 1.536333 Vib (V=0) 2 0.400228D+01 0.602308 1.386865 Vib (V=0) 3 0.257710D+01 0.411131 0.946665 Vib (V=0) 4 0.163069D+01 0.212371 0.489001 Vib (V=0) 5 0.157750D+01 0.197971 0.455844 Vib (V=0) 6 0.146270D+01 0.165154 0.380281 Vib (V=0) 7 0.136565D+01 0.135339 0.311629 Vib (V=0) 8 0.131753D+01 0.119759 0.275756 Vib (V=0) 9 0.124304D+01 0.094484 0.217558 Vib (V=0) 10 0.121135D+01 0.083268 0.191732 Vib (V=0) 11 0.118940D+01 0.075327 0.173448 Vib (V=0) 12 0.114989D+01 0.060655 0.139664 Vib (V=0) 13 0.113471D+01 0.054886 0.126379 Vib (V=0) 14 0.111955D+01 0.049045 0.112929 Vib (V=0) 15 0.108107D+01 0.033856 0.077955 Vib (V=0) 16 0.105716D+01 0.024142 0.055590 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.569532D+06 5.755518 13.252571 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000001526 -0.000004868 -0.000000667 2 6 -0.000004811 0.000005619 -0.000005847 3 1 0.000004131 0.000000715 0.000003543 4 1 0.000001960 0.000001625 -0.000007523 5 6 0.000006393 0.000010686 0.000032546 6 6 0.000009287 -0.000004957 -0.000016999 7 1 0.000003959 0.000001123 0.000009340 8 1 0.000000937 -0.000008284 0.000000479 9 6 0.000006517 -0.000009794 -0.000016211 10 1 0.000005915 0.000008329 0.000007125 11 1 -0.000007125 -0.000002733 0.000009145 12 6 0.000020629 0.000024554 -0.000026049 13 1 -0.000003680 -0.000001257 0.000008402 14 1 -0.000000556 0.000006521 -0.000001750 15 6 -0.000007418 -0.000013070 -0.000003516 16 1 0.000002346 0.000005271 0.000006085 17 1 -0.000009265 0.000007129 0.000001429 18 1 0.000002341 -0.000000608 -0.000004308 19 8 -0.000002997 0.000003858 -0.000028897 20 1 -0.000008087 -0.000006434 0.000003075 21 8 -0.000032253 -0.000014087 0.000053260 22 8 0.000013303 -0.000009339 -0.000022663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053260 RMS 0.000012812 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000032314 RMS 0.000007552 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 --- 0.00211 0.00283 0.00315 0.00378 0.00440 Eigenvalues --- 0.00455 0.00852 0.03325 0.03677 0.03816 Eigenvalues --- 0.04015 0.04436 0.04494 0.04510 0.04570 Eigenvalues --- 0.04623 0.04683 0.06026 0.06793 0.06985 Eigenvalues --- 0.07451 0.07867 0.09601 0.10550 0.12146 Eigenvalues --- 0.12291 0.12546 0.13062 0.13280 0.14083 Eigenvalues --- 0.14310 0.14948 0.16561 0.17944 0.19305 Eigenvalues --- 0.21879 0.23108 0.25173 0.26096 0.27641 Eigenvalues --- 0.28253 0.29588 0.31142 0.33010 0.33048 Eigenvalues --- 0.33649 0.33705 0.33805 0.34079 0.34185 Eigenvalues --- 0.34195 0.34330 0.34596 0.34674 0.34841 Eigenvalues --- 0.35587 0.36570 0.44099 0.53529 0.54086 Angle between quadratic step and forces= 74.37 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00029931 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06383 0.00001 0.00000 0.00001 0.00001 2.06385 R2 2.06085 0.00001 0.00000 0.00002 0.00002 2.06088 R3 2.05863 0.00000 0.00000 0.00001 0.00001 2.05864 R4 2.88702 0.00000 0.00000 -0.00002 -0.00002 2.88700 R5 2.90496 -0.00002 0.00000 -0.00008 -0.00008 2.90488 R6 2.87538 -0.00001 0.00000 -0.00003 -0.00003 2.87535 R7 2.70188 0.00003 0.00000 0.00011 0.00011 2.70200 R8 2.06392 0.00001 0.00000 0.00003 0.00003 2.06395 R9 2.06739 0.00001 0.00000 0.00002 0.00002 2.06741 R10 2.88789 0.00000 0.00000 0.00001 0.00001 2.88790 R11 2.06340 0.00001 0.00000 0.00002 0.00002 2.06342 R12 2.06131 0.00001 0.00000 0.00004 0.00004 2.06135 R13 2.86657 0.00000 0.00000 -0.00001 -0.00001 2.86657 R14 2.05824 0.00000 0.00000 -0.00001 -0.00001 2.05823 R15 2.05265 0.00000 0.00000 0.00000 0.00000 2.05265 R16 2.73933 0.00003 0.00000 0.00012 0.00012 2.73945 R17 2.06022 0.00001 0.00000 0.00003 0.00003 2.06025 R18 2.05831 0.00001 0.00000 0.00002 0.00002 2.05833 R19 2.05848 0.00000 0.00000 0.00001 0.00001 2.05849 R20 1.81226 0.00001 0.00000 0.00002 0.00002 1.81228 R21 2.46011 -0.00003 0.00000 -0.00008 -0.00008 2.46003 A1 1.88376 0.00000 0.00000 -0.00001 -0.00001 1.88375 A2 1.89170 0.00000 0.00000 0.00001 0.00001 1.89170 A3 1.93102 0.00000 0.00000 0.00000 0.00000 1.93102 A4 1.89703 0.00000 0.00000 0.00001 0.00001 1.89704 A5 1.94125 0.00000 0.00000 0.00001 0.00001 1.94126 A6 1.91787 0.00000 0.00000 -0.00001 -0.00001 1.91786 A7 1.90365 0.00000 0.00000 0.00004 0.00004 1.90369 A8 1.92429 0.00000 0.00000 0.00003 0.00003 1.92432 A9 1.90565 0.00000 0.00000 -0.00001 -0.00001 1.90564 A10 1.95790 0.00000 0.00000 0.00002 0.00002 1.95791 A11 1.93418 0.00000 0.00000 -0.00004 -0.00004 1.93414 A12 1.83706 0.00000 0.00000 -0.00004 -0.00004 1.83703 A13 1.88207 0.00001 0.00000 0.00003 0.00003 1.88210 A14 1.88406 0.00000 0.00000 0.00000 0.00000 1.88406 A15 2.05702 -0.00002 0.00000 -0.00004 -0.00004 2.05698 A16 1.84597 0.00000 0.00000 -0.00001 -0.00001 1.84595 A17 1.88009 0.00000 0.00000 -0.00002 -0.00002 1.88007 A18 1.90365 0.00001 0.00000 0.00004 0.00004 1.90370 A19 1.92917 0.00000 0.00000 -0.00001 -0.00001 1.92916 A20 1.89165 0.00000 0.00000 -0.00001 -0.00001 1.89164 A21 2.02280 0.00000 0.00000 0.00002 0.00002 2.02282 A22 1.85717 0.00000 0.00000 -0.00003 -0.00003 1.85714 A23 1.86967 0.00001 0.00000 0.00014 0.00014 1.86981 A24 1.88617 0.00000 0.00000 -0.00011 -0.00011 1.88606 A25 1.94264 0.00000 0.00000 0.00000 0.00000 1.94264 A26 1.96028 0.00000 0.00000 0.00010 0.00010 1.96038 A27 1.94628 -0.00003 0.00000 -0.00024 -0.00024 1.94604 A28 1.93227 0.00000 0.00000 0.00008 0.00008 1.93235 A29 1.86979 0.00001 0.00000 -0.00004 -0.00004 1.86974 A30 1.80623 0.00001 0.00000 0.00010 0.00010 1.80633 A31 1.93056 0.00000 0.00000 0.00001 0.00001 1.93057 A32 1.93841 0.00000 0.00000 0.00001 0.00001 1.93842 A33 1.91916 0.00000 0.00000 -0.00001 -0.00001 1.91915 A34 1.89631 0.00000 0.00000 -0.00003 -0.00003 1.89627 A35 1.89603 0.00000 0.00000 0.00000 0.00000 1.89603 A36 1.88215 0.00000 0.00000 0.00003 0.00003 1.88218 A37 1.89931 0.00000 0.00000 -0.00005 -0.00005 1.89927 A38 1.95200 0.00003 0.00000 0.00008 0.00008 1.95208 D1 0.98273 0.00000 0.00000 -0.00001 -0.00001 0.98273 D2 3.13988 0.00000 0.00000 0.00005 0.00005 3.13993 D3 -1.13315 0.00000 0.00000 0.00002 0.00002 -1.13313 D4 -1.11076 0.00000 0.00000 0.00000 0.00000 -1.11077 D5 1.04638 0.00000 0.00000 0.00006 0.00006 1.04644 D6 3.05654 0.00000 0.00000 0.00002 0.00002 3.05656 D7 3.07099 0.00000 0.00000 -0.00001 -0.00001 3.07098 D8 -1.05505 0.00000 0.00000 0.00005 0.00005 -1.05500 D9 0.95510 0.00000 0.00000 0.00002 0.00002 0.95512 D10 0.91331 0.00000 0.00000 -0.00009 -0.00009 0.91321 D11 -1.07364 0.00000 0.00000 -0.00009 -0.00009 -1.07374 D12 3.04472 0.00000 0.00000 -0.00012 -0.00012 3.04460 D13 -1.22376 0.00000 0.00000 -0.00016 -0.00016 -1.22393 D14 3.07247 0.00000 0.00000 -0.00016 -0.00016 3.07231 D15 0.90766 0.00000 0.00000 -0.00019 -0.00019 0.90746 D16 3.01172 0.00000 0.00000 -0.00010 -0.00010 3.01161 D17 1.02477 0.00000 0.00000 -0.00010 -0.00010 1.02466 D18 -1.14005 0.00000 0.00000 -0.00013 -0.00013 -1.14018 D19 -1.14484 0.00000 0.00000 0.00024 0.00024 -1.14460 D20 3.03122 0.00000 0.00000 0.00027 0.00027 3.03149 D21 0.94934 0.00000 0.00000 0.00024 0.00024 0.94958 D22 0.98048 0.00000 0.00000 0.00032 0.00032 0.98080 D23 -1.12665 0.00000 0.00000 0.00035 0.00035 -1.12630 D24 3.07465 0.00000 0.00000 0.00032 0.00032 3.07497 D25 3.08536 0.00000 0.00000 0.00026 0.00026 3.08562 D26 0.97823 0.00000 0.00000 0.00029 0.00029 0.97852 D27 -1.10366 0.00000 0.00000 0.00026 0.00026 -1.10340 D28 1.12360 0.00000 0.00000 0.00041 0.00041 1.12401 D29 -0.97362 0.00000 0.00000 0.00039 0.00039 -0.97322 D30 -3.09401 0.00001 0.00000 0.00042 0.00042 -3.09360 D31 -1.06732 0.00000 0.00000 -0.00006 -0.00006 -1.06738 D32 -3.09632 0.00000 0.00000 -0.00001 -0.00001 -3.09632 D33 1.06371 0.00000 0.00000 0.00013 0.00013 1.06384 D34 1.06511 0.00000 0.00000 -0.00006 -0.00006 1.06505 D35 -0.96389 0.00000 0.00000 -0.00001 -0.00001 -0.96390 D36 -3.08705 0.00000 0.00000 0.00013 0.00013 -3.08693 D37 3.06087 0.00000 0.00000 -0.00007 -0.00007 3.06080 D38 1.03187 0.00000 0.00000 -0.00001 -0.00001 1.03185 D39 -1.09129 0.00001 0.00000 0.00012 0.00012 -1.09117 D40 3.03272 0.00000 0.00000 0.00005 0.00005 3.03277 D41 -1.07269 0.00000 0.00000 0.00023 0.00023 -1.07246 D42 0.94574 0.00000 0.00000 0.00026 0.00026 0.94600 D43 -1.08819 0.00000 0.00000 0.00015 0.00015 -1.08803 D44 1.08959 0.00000 0.00000 0.00033 0.00033 1.08993 D45 3.10802 0.00000 0.00000 0.00037 0.00037 3.10839 D46 0.90664 0.00000 0.00000 0.00014 0.00014 0.90677 D47 3.08442 0.00000 0.00000 0.00031 0.00031 3.08473 D48 -1.18034 0.00001 0.00000 0.00035 0.00035 -1.17999 D49 1.20702 0.00000 0.00000 0.00108 0.00108 1.20809 D50 -0.92258 0.00001 0.00000 0.00125 0.00125 -0.92133 D51 -2.96520 0.00000 0.00000 0.00113 0.00113 -2.96406 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 1241 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 6 23:50:03 2018.