Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9495906/Gau-5377.inp" -scrdir="/scratch/9495906/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 5383. 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=36gb %nprocshared=12 Will use up to 12 processors via shared memory. %chk=42-mha-14-f08-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; ---- M008 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 6 1.85465 1.24994 -0.82996 1 2.10856 2.05581 -0.1323 1 1.09512 1.60594 -1.53145 1 2.7498 0.96619 -1.39002 6 1.32584 0.03622 0.01005 6 0.00216 0.42155 0.73687 1 -0.17786 -0.30065 1.54011 1 0.14951 1.39997 1.21137 6 -1.24862 0.45686 -0.15441 1 -0.95342 0.52139 -1.21269 6 -2.20632 1.59948 0.17647 1 -1.7272 2.56035 -0.04347 1 -2.48297 1.57975 1.23642 1 -3.1203 1.52531 -0.42193 6 2.40169 -0.40031 1.02195 1 2.08351 -1.31724 1.52933 1 2.56313 0.37488 1.78085 1 3.35002 -0.5984 0.51173 8 1.13572 -0.9333 -0.9547 8 -2.06835 -0.72295 0.00075 8 -1.25238 -1.9206 -0.03195 1 -0.93424 -1.94096 -0.95654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0957 estimate D2E/DX2 ! ! R2 R(1,3) 1.0935 estimate D2E/DX2 ! ! R3 R(1,4) 1.0934 estimate D2E/DX2 ! ! R4 R(1,5) 1.5679 estimate D2E/DX2 ! ! R5 R(5,6) 1.5585 estimate D2E/DX2 ! ! R6 R(5,15) 1.5401 estimate D2E/DX2 ! ! R7 R(5,19) 1.3809 estimate D2E/DX2 ! ! R8 R(6,7) 1.0951 estimate D2E/DX2 ! ! R9 R(6,8) 1.0973 estimate D2E/DX2 ! ! R10 R(6,9) 1.5363 estimate D2E/DX2 ! ! R11 R(9,10) 1.1006 estimate D2E/DX2 ! ! R12 R(9,11) 1.5272 estimate D2E/DX2 ! ! R13 R(9,20) 1.445 estimate D2E/DX2 ! ! R14 R(11,12) 1.096 estimate D2E/DX2 ! ! R15 R(11,13) 1.0956 estimate D2E/DX2 ! ! R16 R(11,14) 1.095 estimate D2E/DX2 ! ! R17 R(15,16) 1.0952 estimate D2E/DX2 ! ! R18 R(15,17) 1.0968 estimate D2E/DX2 ! ! R19 R(15,18) 1.0949 estimate D2E/DX2 ! ! R20 R(20,21) 1.4496 estimate D2E/DX2 ! ! R21 R(21,22) 0.978 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.2673 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.1041 estimate D2E/DX2 ! ! A3 A(2,1,5) 107.8399 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.9382 estimate D2E/DX2 ! ! A5 A(3,1,5) 111.1891 estimate D2E/DX2 ! ! A6 A(4,1,5) 110.4666 estimate D2E/DX2 ! ! A7 A(1,5,6) 110.1765 estimate D2E/DX2 ! ! A8 A(1,5,15) 109.6217 estimate D2E/DX2 ! ! A9 A(1,5,19) 102.4524 estimate D2E/DX2 ! ! A10 A(6,5,15) 110.9145 estimate D2E/DX2 ! ! A11 A(6,5,19) 112.4874 estimate D2E/DX2 ! ! A12 A(15,5,19) 110.8673 estimate D2E/DX2 ! ! A13 A(5,6,7) 108.5805 estimate D2E/DX2 ! ! A14 A(5,6,8) 107.9423 estimate D2E/DX2 ! ! A15 A(5,6,9) 115.2533 estimate D2E/DX2 ! ! A16 A(7,6,8) 107.0338 estimate D2E/DX2 ! ! A17 A(7,6,9) 107.8709 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.8589 estimate D2E/DX2 ! ! A19 A(6,9,10) 109.9284 estimate D2E/DX2 ! ! A20 A(6,9,11) 113.7078 estimate D2E/DX2 ! ! A21 A(6,9,20) 112.384 estimate D2E/DX2 ! ! A22 A(10,9,11) 109.4309 estimate D2E/DX2 ! ! A23 A(10,9,20) 107.655 estimate D2E/DX2 ! ! A24 A(11,9,20) 103.407 estimate D2E/DX2 ! ! A25 A(9,11,12) 109.7748 estimate D2E/DX2 ! ! A26 A(9,11,13) 110.7619 estimate D2E/DX2 ! ! A27 A(9,11,14) 110.7553 estimate D2E/DX2 ! ! A28 A(12,11,13) 108.6811 estimate D2E/DX2 ! ! A29 A(12,11,14) 108.3375 estimate D2E/DX2 ! ! A30 A(13,11,14) 108.4643 estimate D2E/DX2 ! ! A31 A(5,15,16) 109.8002 estimate D2E/DX2 ! ! A32 A(5,15,17) 110.9234 estimate D2E/DX2 ! ! A33 A(5,15,18) 110.496 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.2973 estimate D2E/DX2 ! ! A35 A(16,15,18) 108.423 estimate D2E/DX2 ! ! A36 A(17,15,18) 108.8334 estimate D2E/DX2 ! ! A37 A(9,20,21) 110.6605 estimate D2E/DX2 ! ! A38 A(20,21,22) 102.8053 estimate D2E/DX2 ! ! D1 D(2,1,5,6) 64.2887 estimate D2E/DX2 ! ! D2 D(2,1,5,15) -58.039 estimate D2E/DX2 ! ! D3 D(2,1,5,19) -175.814 estimate D2E/DX2 ! ! D4 D(3,1,5,6) -55.4826 estimate D2E/DX2 ! ! D5 D(3,1,5,15) -177.8104 estimate D2E/DX2 ! ! D6 D(3,1,5,19) 64.4146 estimate D2E/DX2 ! ! D7 D(4,1,5,6) -176.5612 estimate D2E/DX2 ! ! D8 D(4,1,5,15) 61.111 estimate D2E/DX2 ! ! D9 D(4,1,5,19) -56.664 estimate D2E/DX2 ! ! D10 D(1,5,6,7) -162.6082 estimate D2E/DX2 ! ! D11 D(1,5,6,8) -46.906 estimate D2E/DX2 ! ! D12 D(1,5,6,9) 76.2924 estimate D2E/DX2 ! ! D13 D(15,5,6,7) -41.0461 estimate D2E/DX2 ! ! D14 D(15,5,6,8) 74.6561 estimate D2E/DX2 ! ! D15 D(15,5,6,9) -162.1455 estimate D2E/DX2 ! ! D16 D(19,5,6,7) 83.7672 estimate D2E/DX2 ! ! D17 D(19,5,6,8) -160.5307 estimate D2E/DX2 ! ! D18 D(19,5,6,9) -37.3322 estimate D2E/DX2 ! ! D19 D(1,5,15,16) -173.4945 estimate D2E/DX2 ! ! D20 D(1,5,15,17) 66.8437 estimate D2E/DX2 ! ! D21 D(1,5,15,18) -53.9455 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 64.6186 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -55.0433 estimate D2E/DX2 ! ! D24 D(6,5,15,18) -175.8324 estimate D2E/DX2 ! ! D25 D(19,5,15,16) -61.1053 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 179.2329 estimate D2E/DX2 ! ! D27 D(19,5,15,18) 58.4437 estimate D2E/DX2 ! ! D28 D(5,6,9,10) -18.323 estimate D2E/DX2 ! ! D29 D(5,6,9,11) -141.3943 estimate D2E/DX2 ! ! D30 D(5,6,9,20) 101.5584 estimate D2E/DX2 ! ! D31 D(7,6,9,10) -139.8068 estimate D2E/DX2 ! ! D32 D(7,6,9,11) 97.1218 estimate D2E/DX2 ! ! D33 D(7,6,9,20) -19.9255 estimate D2E/DX2 ! ! D34 D(8,6,9,10) 103.8527 estimate D2E/DX2 ! ! D35 D(8,6,9,11) -19.2187 estimate D2E/DX2 ! ! D36 D(8,6,9,20) -136.266 estimate D2E/DX2 ! ! D37 D(6,9,11,12) 65.6407 estimate D2E/DX2 ! ! D38 D(6,9,11,13) -54.3796 estimate D2E/DX2 ! ! D39 D(6,9,11,14) -174.7698 estimate D2E/DX2 ! ! D40 D(10,9,11,12) -57.7025 estimate D2E/DX2 ! ! D41 D(10,9,11,13) -177.7228 estimate D2E/DX2 ! ! D42 D(10,9,11,14) 61.887 estimate D2E/DX2 ! ! D43 D(20,9,11,12) -172.2027 estimate D2E/DX2 ! ! D44 D(20,9,11,13) 67.777 estimate D2E/DX2 ! ! D45 D(20,9,11,14) -52.6131 estimate D2E/DX2 ! ! D46 D(6,9,20,21) -46.224 estimate D2E/DX2 ! ! D47 D(10,9,20,21) 74.9688 estimate D2E/DX2 ! ! D48 D(11,9,20,21) -169.2613 estimate D2E/DX2 ! ! D49 D(9,20,21,22) -67.6301 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 118 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.854650 1.249937 -0.829960 2 1 0 2.108560 2.055810 -0.132299 3 1 0 1.095123 1.605935 -1.531454 4 1 0 2.749802 0.966192 -1.390018 5 6 0 1.325840 0.036217 0.010051 6 6 0 0.002156 0.421554 0.736873 7 1 0 -0.177861 -0.300652 1.540112 8 1 0 0.149512 1.399968 1.211367 9 6 0 -1.248617 0.456863 -0.154412 10 1 0 -0.953422 0.521394 -1.212694 11 6 0 -2.206320 1.599476 0.176466 12 1 0 -1.727197 2.560350 -0.043469 13 1 0 -2.482973 1.579754 1.236417 14 1 0 -3.120300 1.525314 -0.421933 15 6 0 2.401690 -0.400305 1.021946 16 1 0 2.083506 -1.317237 1.529327 17 1 0 2.563126 0.374878 1.780847 18 1 0 3.350017 -0.598403 0.511734 19 8 0 1.135721 -0.933303 -0.954699 20 8 0 -2.068352 -0.722951 0.000748 21 8 0 -1.252377 -1.920595 -0.031948 22 1 0 -0.934238 -1.940958 -0.956536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095734 0.000000 3 H 1.093485 1.785239 0.000000 4 H 1.093377 1.783344 1.779674 0.000000 5 C 1.567921 2.170638 2.212122 2.202888 0.000000 6 C 2.563770 2.804138 2.782560 3.517080 1.558491 7 H 3.486068 3.684779 3.832764 4.331485 2.171563 8 H 2.664023 2.464434 2.908551 3.703630 2.164884 9 C 3.273469 3.718569 2.951225 4.215862 2.613775 10 H 2.926180 3.591298 2.339738 3.734054 2.631642 11 C 4.198398 4.349916 3.717063 5.236226 3.866216 12 H 3.894275 3.869817 3.330240 4.939439 3.961710 13 H 4.815980 4.814788 4.523778 5.886982 4.288769 14 H 4.999245 5.263677 4.359739 5.975609 4.708735 15 C 2.540100 2.729598 3.500281 2.793934 1.540109 16 H 3.494137 3.760196 4.346288 3.765710 2.171197 17 H 2.843234 2.586946 3.826470 3.230926 2.186615 18 H 2.729950 3.000140 3.757429 2.534734 2.179844 19 O 2.301946 3.249239 2.604232 2.530384 1.380890 20 O 4.469039 5.018546 4.216506 5.291696 3.478069 21 O 4.510290 5.207472 4.493961 5.118137 3.236986 22 H 4.239779 5.090397 4.126656 4.712916 3.154594 6 7 8 9 10 6 C 0.000000 7 H 1.095071 0.000000 8 H 1.097339 1.762769 0.000000 9 C 1.536252 2.142839 2.170153 0.000000 10 H 2.173456 2.975768 2.804359 1.100575 0.000000 11 C 2.564941 3.095911 2.580846 1.527167 2.159115 12 H 2.859028 3.618495 2.538333 2.160094 2.474501 13 H 2.786905 2.990267 2.638736 2.172309 3.075353 14 H 3.508682 3.980166 3.657192 2.171716 2.515655 15 C 2.552348 2.632966 2.889493 3.929796 4.135205 16 H 2.825490 2.479383 3.350319 4.133455 4.485775 17 H 2.765977 2.833250 2.683403 4.275668 4.620483 18 H 3.507018 3.686752 3.837474 4.764952 4.769401 19 O 2.445817 2.889607 3.332957 2.873689 2.558754 20 O 2.477655 2.474254 3.300198 1.444992 2.064922 21 O 2.765972 2.500035 3.812776 2.380613 2.728891 22 H 3.053839 3.081552 4.127482 2.547898 2.475715 11 12 13 14 15 11 C 0.000000 12 H 1.095997 0.000000 13 H 1.095638 1.780695 0.000000 14 H 1.094962 1.776308 1.777435 0.000000 15 C 5.093890 5.191175 5.275089 6.023717 0.000000 16 H 5.360975 5.659578 5.415818 6.242364 1.095190 17 H 5.178928 5.148911 5.216440 6.202989 1.096768 18 H 5.984643 6.005337 6.268437 6.873639 1.094935 19 O 4.343241 4.607847 4.920507 4.943921 2.407050 20 O 2.333148 3.301274 2.645985 2.517926 4.596544 21 O 3.652991 4.506046 3.921168 3.938974 4.095629 22 H 3.928939 4.660928 4.427532 4.132760 4.173298 16 17 18 19 20 16 H 0.000000 17 H 1.776668 0.000000 18 H 1.776589 1.782448 0.000000 19 O 2.686278 3.351423 2.676881 0.000000 20 O 4.464040 5.081788 5.443835 3.350106 0.000000 21 O 3.732256 4.807649 4.819317 2.743944 1.449564 22 H 3.959207 5.008784 4.723676 2.302195 1.919934 21 22 21 O 0.000000 22 H 0.978003 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.854650 1.249937 -0.829960 2 1 0 2.108560 2.055810 -0.132299 3 1 0 1.095123 1.605935 -1.531454 4 1 0 2.749802 0.966192 -1.390018 5 6 0 1.325840 0.036217 0.010051 6 6 0 0.002156 0.421554 0.736873 7 1 0 -0.177861 -0.300652 1.540112 8 1 0 0.149512 1.399968 1.211367 9 6 0 -1.248617 0.456863 -0.154412 10 1 0 -0.953422 0.521394 -1.212694 11 6 0 -2.206320 1.599476 0.176466 12 1 0 -1.727197 2.560350 -0.043469 13 1 0 -2.482973 1.579754 1.236417 14 1 0 -3.120300 1.525314 -0.421933 15 6 0 2.401690 -0.400305 1.021946 16 1 0 2.083506 -1.317237 1.529327 17 1 0 2.563126 0.374878 1.780847 18 1 0 3.350017 -0.598403 0.511734 19 8 0 1.135721 -0.933303 -0.954699 20 8 0 -2.068352 -0.722951 0.000748 21 8 0 -1.252377 -1.920595 -0.031948 22 1 0 -0.934238 -1.940958 -0.956536 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2471500 1.1485596 0.9294684 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 504.7512202846 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 = 504.7367892957 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 2.14D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Restarting incremental Fock formation. SCF Done: E(UwB97XD) = -462.008311728 A.U. after 24 cycles NFock= 24 Conv=0.72D-08 -V/T= 2.0066 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, 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 -- -19.30620 -19.30098 -19.29959 -10.36453 -10.34856 Alpha occ. eigenvalues -- -10.30605 -10.29468 -10.28710 -10.28567 -1.21310 Alpha occ. eigenvalues -- -1.14015 -1.01013 -0.89814 -0.85644 -0.80774 Alpha occ. eigenvalues -- -0.79567 -0.69970 -0.65223 -0.61245 -0.58863 Alpha occ. eigenvalues -- -0.57158 -0.54954 -0.53927 -0.53460 -0.52068 Alpha occ. eigenvalues -- -0.49074 -0.48765 -0.47812 -0.47282 -0.46356 Alpha occ. eigenvalues -- -0.45631 -0.44681 -0.43189 -0.39653 -0.38839 Alpha occ. eigenvalues -- -0.37020 -0.34738 Alpha virt. eigenvalues -- 0.02657 0.03422 0.03636 0.04201 0.05159 Alpha virt. eigenvalues -- 0.05375 0.05642 0.05880 0.06315 0.07528 Alpha virt. eigenvalues -- 0.07782 0.08091 0.08842 0.09601 0.10314 Alpha virt. eigenvalues -- 0.11011 0.11202 0.11554 0.12202 0.12435 Alpha virt. eigenvalues -- 0.12643 0.12931 0.13254 0.13782 0.14189 Alpha virt. eigenvalues -- 0.14328 0.14752 0.14941 0.15348 0.16220 Alpha virt. eigenvalues -- 0.16720 0.17391 0.17787 0.18063 0.18512 Alpha virt. eigenvalues -- 0.19254 0.19587 0.20490 0.21153 0.21346 Alpha virt. eigenvalues -- 0.21756 0.22709 0.23235 0.23517 0.24100 Alpha virt. eigenvalues -- 0.24346 0.24750 0.25411 0.25580 0.26189 Alpha virt. eigenvalues -- 0.26456 0.26802 0.26903 0.27395 0.28842 Alpha virt. eigenvalues -- 0.29027 0.29284 0.30511 0.30574 0.30981 Alpha virt. eigenvalues -- 0.31506 0.31886 0.32802 0.32901 0.33776 Alpha virt. eigenvalues -- 0.33976 0.34301 0.35149 0.35177 0.35709 Alpha virt. eigenvalues -- 0.36528 0.36585 0.36865 0.37528 0.38058 Alpha virt. eigenvalues -- 0.38164 0.38551 0.39195 0.39479 0.39990 Alpha virt. eigenvalues -- 0.40312 0.40802 0.41054 0.41548 0.41575 Alpha virt. eigenvalues -- 0.42196 0.42659 0.43345 0.43588 0.44037 Alpha virt. eigenvalues -- 0.44144 0.44907 0.45674 0.45785 0.46380 Alpha virt. eigenvalues -- 0.46483 0.47113 0.47763 0.47896 0.48197 Alpha virt. eigenvalues -- 0.49149 0.49754 0.49888 0.50378 0.50527 Alpha virt. eigenvalues -- 0.51060 0.51264 0.51900 0.52155 0.53227 Alpha virt. eigenvalues -- 0.53456 0.53744 0.54005 0.54725 0.55337 Alpha virt. eigenvalues -- 0.56150 0.56749 0.57405 0.57682 0.58137 Alpha virt. eigenvalues -- 0.58590 0.59686 0.60362 0.60824 0.60989 Alpha virt. eigenvalues -- 0.61545 0.62382 0.63095 0.63512 0.63913 Alpha virt. eigenvalues -- 0.64332 0.64786 0.65385 0.66227 0.67175 Alpha virt. eigenvalues -- 0.67674 0.68258 0.69668 0.69978 0.71467 Alpha virt. eigenvalues -- 0.72125 0.73175 0.73342 0.73916 0.75015 Alpha virt. eigenvalues -- 0.75332 0.76252 0.76745 0.77056 0.77467 Alpha virt. eigenvalues -- 0.77952 0.78404 0.79483 0.79861 0.79961 Alpha virt. eigenvalues -- 0.80636 0.81443 0.82137 0.82843 0.83284 Alpha virt. eigenvalues -- 0.84402 0.84826 0.84936 0.85888 0.86266 Alpha virt. eigenvalues -- 0.86926 0.87444 0.87871 0.88877 0.89530 Alpha virt. eigenvalues -- 0.89914 0.90278 0.90911 0.91890 0.92060 Alpha virt. eigenvalues -- 0.92802 0.93554 0.93668 0.94029 0.94800 Alpha virt. eigenvalues -- 0.95049 0.96080 0.96764 0.96966 0.97817 Alpha virt. eigenvalues -- 0.98122 0.99374 1.00455 1.00615 1.01030 Alpha virt. eigenvalues -- 1.01985 1.02643 1.02909 1.03894 1.04572 Alpha virt. eigenvalues -- 1.04700 1.05672 1.05897 1.06290 1.06693 Alpha virt. eigenvalues -- 1.08554 1.08957 1.09288 1.09520 1.09599 Alpha virt. eigenvalues -- 1.10356 1.11515 1.12510 1.12964 1.13470 Alpha virt. eigenvalues -- 1.13979 1.14521 1.14896 1.15666 1.16325 Alpha virt. eigenvalues -- 1.17097 1.17613 1.18335 1.18996 1.20307 Alpha virt. eigenvalues -- 1.20361 1.20807 1.21842 1.22482 1.23000 Alpha virt. eigenvalues -- 1.23868 1.24439 1.25587 1.25625 1.26041 Alpha virt. eigenvalues -- 1.27407 1.27804 1.28548 1.29222 1.30791 Alpha virt. eigenvalues -- 1.32340 1.32438 1.33066 1.34008 1.34874 Alpha virt. eigenvalues -- 1.35795 1.36834 1.36907 1.38413 1.39047 Alpha virt. eigenvalues -- 1.39274 1.39840 1.40287 1.41186 1.41913 Alpha virt. eigenvalues -- 1.43000 1.43451 1.44636 1.44806 1.45778 Alpha virt. eigenvalues -- 1.46465 1.46625 1.47389 1.47973 1.48895 Alpha virt. eigenvalues -- 1.49679 1.49970 1.50905 1.51170 1.52124 Alpha virt. eigenvalues -- 1.52315 1.53466 1.54084 1.54997 1.55250 Alpha virt. eigenvalues -- 1.56176 1.56449 1.57430 1.58096 1.58978 Alpha virt. eigenvalues -- 1.59437 1.60498 1.61041 1.61440 1.62359 Alpha virt. eigenvalues -- 1.62620 1.63180 1.63668 1.64713 1.65021 Alpha virt. eigenvalues -- 1.65268 1.65900 1.66924 1.67830 1.67935 Alpha virt. eigenvalues -- 1.68770 1.70007 1.70354 1.71233 1.72013 Alpha virt. eigenvalues -- 1.72325 1.73872 1.74296 1.75515 1.75797 Alpha virt. eigenvalues -- 1.77007 1.77392 1.77676 1.79198 1.79280 Alpha virt. eigenvalues -- 1.79764 1.80406 1.82178 1.82271 1.82664 Alpha virt. eigenvalues -- 1.82970 1.83836 1.85741 1.86175 1.87023 Alpha virt. eigenvalues -- 1.87425 1.88653 1.88911 1.90825 1.91905 Alpha virt. eigenvalues -- 1.92612 1.92879 1.94139 1.94962 1.95912 Alpha virt. eigenvalues -- 1.96912 1.98020 1.98083 1.99026 1.99731 Alpha virt. eigenvalues -- 2.00862 2.01940 2.03630 2.04188 2.04842 Alpha virt. eigenvalues -- 2.06408 2.06828 2.07101 2.08874 2.09207 Alpha virt. eigenvalues -- 2.10223 2.10394 2.12121 2.12371 2.13421 Alpha virt. eigenvalues -- 2.14424 2.15156 2.15867 2.16547 2.17532 Alpha virt. eigenvalues -- 2.18912 2.19782 2.20812 2.22847 2.24059 Alpha virt. eigenvalues -- 2.24759 2.25276 2.27309 2.27434 2.28377 Alpha virt. eigenvalues -- 2.30097 2.30613 2.31962 2.33993 2.36001 Alpha virt. eigenvalues -- 2.37297 2.38475 2.39211 2.41025 2.42163 Alpha virt. eigenvalues -- 2.43141 2.45171 2.47009 2.47607 2.49471 Alpha virt. eigenvalues -- 2.50425 2.51345 2.53310 2.54753 2.55707 Alpha virt. eigenvalues -- 2.56440 2.57227 2.59304 2.62192 2.64090 Alpha virt. eigenvalues -- 2.65688 2.67237 2.69779 2.70428 2.72110 Alpha virt. eigenvalues -- 2.73347 2.75317 2.77769 2.78142 2.78625 Alpha virt. eigenvalues -- 2.82223 2.83132 2.84990 2.86193 2.89697 Alpha virt. eigenvalues -- 2.91584 2.93465 2.95486 2.97221 2.99710 Alpha virt. eigenvalues -- 3.02749 3.04489 3.06308 3.06889 3.08962 Alpha virt. eigenvalues -- 3.10721 3.12368 3.14612 3.15465 3.18914 Alpha virt. eigenvalues -- 3.19750 3.21386 3.23511 3.27037 3.28205 Alpha virt. eigenvalues -- 3.29613 3.30764 3.31319 3.32905 3.33910 Alpha virt. eigenvalues -- 3.35784 3.38637 3.39518 3.39851 3.40297 Alpha virt. eigenvalues -- 3.42294 3.43921 3.44809 3.45603 3.46655 Alpha virt. eigenvalues -- 3.47913 3.49126 3.50025 3.50601 3.51896 Alpha virt. eigenvalues -- 3.52514 3.53500 3.53870 3.54686 3.56297 Alpha virt. eigenvalues -- 3.57931 3.59057 3.60837 3.61614 3.62283 Alpha virt. eigenvalues -- 3.63952 3.64181 3.65842 3.66776 3.67007 Alpha virt. eigenvalues -- 3.68919 3.69696 3.70176 3.71415 3.73136 Alpha virt. eigenvalues -- 3.73341 3.75091 3.76092 3.76957 3.77270 Alpha virt. eigenvalues -- 3.79455 3.80370 3.82381 3.83493 3.84409 Alpha virt. eigenvalues -- 3.84562 3.86412 3.86815 3.88293 3.89207 Alpha virt. eigenvalues -- 3.90799 3.91722 3.93505 3.93980 3.94129 Alpha virt. eigenvalues -- 3.96182 3.96610 3.98751 3.99281 4.00580 Alpha virt. eigenvalues -- 4.01510 4.02292 4.03698 4.04034 4.04761 Alpha virt. eigenvalues -- 4.06172 4.06821 4.09866 4.11112 4.11897 Alpha virt. eigenvalues -- 4.12479 4.13788 4.14842 4.16608 4.17170 Alpha virt. eigenvalues -- 4.19288 4.20072 4.21886 4.22862 4.25236 Alpha virt. eigenvalues -- 4.26559 4.27803 4.28926 4.29998 4.30886 Alpha virt. eigenvalues -- 4.32277 4.33057 4.35871 4.36385 4.38227 Alpha virt. eigenvalues -- 4.39627 4.40903 4.43077 4.44242 4.45079 Alpha virt. eigenvalues -- 4.46366 4.46875 4.48936 4.51685 4.53150 Alpha virt. eigenvalues -- 4.53706 4.54707 4.56324 4.56997 4.58471 Alpha virt. eigenvalues -- 4.59708 4.60820 4.62029 4.62349 4.63495 Alpha virt. eigenvalues -- 4.64472 4.65175 4.65710 4.67678 4.68791 Alpha virt. eigenvalues -- 4.70763 4.71323 4.72781 4.74824 4.76760 Alpha virt. eigenvalues -- 4.78884 4.80936 4.82418 4.83750 4.86854 Alpha virt. eigenvalues -- 4.87205 4.87721 4.88736 4.89812 4.92513 Alpha virt. eigenvalues -- 4.95996 4.96916 4.97528 4.99079 5.00239 Alpha virt. eigenvalues -- 5.00488 5.01965 5.03652 5.04955 5.05699 Alpha virt. eigenvalues -- 5.07989 5.09342 5.10189 5.11432 5.13179 Alpha virt. eigenvalues -- 5.13395 5.15311 5.16034 5.19190 5.19981 Alpha virt. eigenvalues -- 5.20316 5.21760 5.23222 5.24101 5.25454 Alpha virt. eigenvalues -- 5.26791 5.27950 5.28760 5.30721 5.32920 Alpha virt. eigenvalues -- 5.33948 5.34728 5.36626 5.38525 5.42181 Alpha virt. eigenvalues -- 5.43713 5.45225 5.47407 5.48133 5.50800 Alpha virt. eigenvalues -- 5.53336 5.54744 5.56692 5.57575 5.58683 Alpha virt. eigenvalues -- 5.61882 5.65961 5.67833 5.71233 5.78116 Alpha virt. eigenvalues -- 5.79867 5.82293 5.84485 5.86071 5.88604 Alpha virt. eigenvalues -- 5.88681 5.91194 5.92358 5.92723 5.94682 Alpha virt. eigenvalues -- 5.98385 6.00825 6.05158 6.06767 6.08559 Alpha virt. eigenvalues -- 6.10418 6.17088 6.33339 6.39167 6.42121 Alpha virt. eigenvalues -- 6.45327 6.46159 6.48448 6.50672 6.52675 Alpha virt. eigenvalues -- 6.54650 6.56225 6.59832 6.61916 6.63009 Alpha virt. eigenvalues -- 6.65835 6.67901 6.70758 6.75221 6.75941 Alpha virt. eigenvalues -- 6.77101 6.79160 6.79571 6.80911 6.87083 Alpha virt. eigenvalues -- 6.91931 6.93382 6.98914 7.00260 7.03150 Alpha virt. eigenvalues -- 7.04494 7.08122 7.11613 7.14045 7.16322 Alpha virt. eigenvalues -- 7.21285 7.30899 7.35851 7.44383 7.51741 Alpha virt. eigenvalues -- 7.55602 7.58157 7.67088 7.70675 7.84383 Alpha virt. eigenvalues -- 8.16723 8.40312 14.88325 15.36986 15.59525 Alpha virt. eigenvalues -- 17.36215 17.49226 17.70634 17.97783 18.71782 Alpha virt. eigenvalues -- 19.43173 Beta occ. eigenvalues -- -19.30618 -19.30056 -19.27988 -10.36498 -10.34858 Beta occ. eigenvalues -- -10.30402 -10.29428 -10.28710 -10.28537 -1.21252 Beta occ. eigenvalues -- -1.08861 -1.00951 -0.88677 -0.85279 -0.80249 Beta occ. eigenvalues -- -0.79499 -0.69901 -0.64201 -0.61035 -0.58251 Beta occ. eigenvalues -- -0.56152 -0.53651 -0.53605 -0.53083 -0.50644 Beta occ. eigenvalues -- -0.48836 -0.48130 -0.47606 -0.46251 -0.45781 Beta occ. eigenvalues -- -0.44647 -0.43319 -0.42766 -0.38724 -0.35474 Beta occ. eigenvalues -- -0.34619 Beta virt. eigenvalues -- -0.06766 0.02717 0.03444 0.03669 0.04269 Beta virt. eigenvalues -- 0.05168 0.05398 0.05673 0.05912 0.06371 Beta virt. eigenvalues -- 0.07545 0.07801 0.08126 0.08873 0.09640 Beta virt. eigenvalues -- 0.10375 0.11041 0.11224 0.11606 0.12316 Beta virt. eigenvalues -- 0.12498 0.12663 0.13015 0.13318 0.13826 Beta virt. eigenvalues -- 0.14224 0.14371 0.14789 0.14965 0.15385 Beta virt. eigenvalues -- 0.16263 0.16748 0.17446 0.17835 0.18097 Beta virt. eigenvalues -- 0.18578 0.19295 0.19649 0.20534 0.21202 Beta virt. eigenvalues -- 0.21385 0.21796 0.22775 0.23360 0.23555 Beta virt. eigenvalues -- 0.24105 0.24387 0.24879 0.25455 0.25783 Beta virt. eigenvalues -- 0.26233 0.26597 0.26860 0.26957 0.27754 Beta virt. eigenvalues -- 0.28919 0.29109 0.29385 0.30578 0.30671 Beta virt. eigenvalues -- 0.31070 0.31620 0.32008 0.32823 0.32963 Beta virt. eigenvalues -- 0.33820 0.34012 0.34346 0.35193 0.35219 Beta virt. eigenvalues -- 0.35844 0.36559 0.36679 0.36940 0.37597 Beta virt. eigenvalues -- 0.38099 0.38203 0.38593 0.39302 0.39511 Beta virt. eigenvalues -- 0.40025 0.40420 0.40828 0.41123 0.41632 Beta virt. eigenvalues -- 0.41707 0.42235 0.42682 0.43441 0.43759 Beta virt. eigenvalues -- 0.44094 0.44222 0.44980 0.45722 0.45981 Beta virt. eigenvalues -- 0.46440 0.46513 0.47164 0.47858 0.47932 Beta virt. eigenvalues -- 0.48227 0.49154 0.49816 0.49947 0.50418 Beta virt. eigenvalues -- 0.50571 0.51132 0.51275 0.51945 0.52178 Beta virt. eigenvalues -- 0.53312 0.53500 0.53812 0.54042 0.54811 Beta virt. eigenvalues -- 0.55455 0.56222 0.56832 0.57418 0.57699 Beta virt. eigenvalues -- 0.58185 0.58641 0.59762 0.60469 0.60891 Beta virt. eigenvalues -- 0.61043 0.61611 0.62466 0.63138 0.63803 Beta virt. eigenvalues -- 0.64030 0.64442 0.64861 0.65414 0.66299 Beta virt. eigenvalues -- 0.67209 0.67823 0.68511 0.69742 0.70209 Beta virt. eigenvalues -- 0.71601 0.72211 0.73210 0.73516 0.73959 Beta virt. eigenvalues -- 0.75127 0.75376 0.76303 0.76851 0.77098 Beta virt. eigenvalues -- 0.77506 0.78052 0.78419 0.79535 0.79898 Beta virt. eigenvalues -- 0.80066 0.80790 0.81508 0.82193 0.82888 Beta virt. eigenvalues -- 0.83351 0.84446 0.84873 0.84944 0.85916 Beta virt. eigenvalues -- 0.86337 0.87001 0.87490 0.87923 0.88921 Beta virt. eigenvalues -- 0.89584 0.89940 0.90325 0.90965 0.91903 Beta virt. eigenvalues -- 0.92152 0.92868 0.93621 0.93718 0.94048 Beta virt. eigenvalues -- 0.94863 0.95164 0.96114 0.96806 0.97018 Beta virt. eigenvalues -- 0.97844 0.98183 0.99399 1.00548 1.00662 Beta virt. eigenvalues -- 1.01192 1.02040 1.02781 1.02997 1.03923 Beta virt. eigenvalues -- 1.04614 1.04770 1.05716 1.05978 1.06293 Beta virt. eigenvalues -- 1.06699 1.08588 1.08975 1.09325 1.09576 Beta virt. eigenvalues -- 1.09690 1.10451 1.11565 1.12546 1.12977 Beta virt. eigenvalues -- 1.13556 1.14078 1.14539 1.14956 1.15706 Beta virt. eigenvalues -- 1.16398 1.17132 1.17630 1.18409 1.19168 Beta virt. eigenvalues -- 1.20400 1.20436 1.20851 1.21916 1.22511 Beta virt. eigenvalues -- 1.23044 1.24118 1.24606 1.25603 1.25662 Beta virt. eigenvalues -- 1.26102 1.27491 1.27857 1.28616 1.29258 Beta virt. eigenvalues -- 1.30851 1.32422 1.32589 1.33104 1.34008 Beta virt. eigenvalues -- 1.34903 1.35970 1.36887 1.36941 1.38466 Beta virt. eigenvalues -- 1.39208 1.39351 1.39918 1.40345 1.41236 Beta virt. eigenvalues -- 1.41973 1.43134 1.43658 1.44852 1.45075 Beta virt. eigenvalues -- 1.45819 1.46523 1.46758 1.47533 1.48016 Beta virt. eigenvalues -- 1.49021 1.49751 1.50063 1.51018 1.51358 Beta virt. eigenvalues -- 1.52201 1.52345 1.53535 1.54160 1.55090 Beta virt. eigenvalues -- 1.55272 1.56274 1.56624 1.57561 1.58199 Beta virt. eigenvalues -- 1.59070 1.59494 1.60584 1.61137 1.61547 Beta virt. eigenvalues -- 1.62425 1.62708 1.63250 1.63765 1.64769 Beta virt. eigenvalues -- 1.65144 1.65339 1.65957 1.66970 1.67857 Beta virt. eigenvalues -- 1.67984 1.68889 1.70058 1.70508 1.71310 Beta virt. eigenvalues -- 1.72067 1.72405 1.73917 1.74438 1.75596 Beta virt. eigenvalues -- 1.75866 1.77085 1.77529 1.77743 1.79278 Beta virt. eigenvalues -- 1.79397 1.79857 1.80491 1.82280 1.82353 Beta virt. eigenvalues -- 1.82712 1.83051 1.83877 1.85802 1.86319 Beta virt. eigenvalues -- 1.87161 1.87633 1.88825 1.88971 1.90933 Beta virt. eigenvalues -- 1.91997 1.92736 1.93081 1.94170 1.95101 Beta virt. eigenvalues -- 1.96159 1.96992 1.98133 1.98228 1.99190 Beta virt. eigenvalues -- 1.99827 2.01090 2.02156 2.03751 2.04303 Beta virt. eigenvalues -- 2.05037 2.06504 2.06875 2.07308 2.08917 Beta virt. eigenvalues -- 2.09343 2.10378 2.10451 2.12174 2.12435 Beta virt. eigenvalues -- 2.13537 2.14659 2.15358 2.16021 2.16634 Beta virt. eigenvalues -- 2.17673 2.19062 2.19844 2.20951 2.23141 Beta virt. eigenvalues -- 2.24176 2.24886 2.25449 2.27475 2.27866 Beta virt. eigenvalues -- 2.28596 2.30203 2.30737 2.32167 2.34085 Beta virt. eigenvalues -- 2.36216 2.37381 2.38641 2.39450 2.41289 Beta virt. eigenvalues -- 2.42359 2.43323 2.45400 2.47381 2.47745 Beta virt. eigenvalues -- 2.49597 2.50654 2.51840 2.53525 2.55591 Beta virt. eigenvalues -- 2.56187 2.56640 2.57386 2.60132 2.62530 Beta virt. eigenvalues -- 2.64436 2.66638 2.67771 2.70074 2.70681 Beta virt. eigenvalues -- 2.72722 2.73663 2.75573 2.77889 2.78460 Beta virt. eigenvalues -- 2.78858 2.82574 2.83540 2.85325 2.86815 Beta virt. eigenvalues -- 2.89895 2.91943 2.93804 2.96455 2.97920 Beta virt. eigenvalues -- 2.99831 3.02857 3.04917 3.06555 3.07667 Beta virt. eigenvalues -- 3.09344 3.11170 3.12608 3.14733 3.15511 Beta virt. eigenvalues -- 3.19038 3.20011 3.21492 3.23665 3.27169 Beta virt. eigenvalues -- 3.28370 3.29804 3.30852 3.31481 3.33063 Beta virt. eigenvalues -- 3.34019 3.35972 3.38972 3.39592 3.39894 Beta virt. eigenvalues -- 3.40404 3.42416 3.43994 3.44945 3.45727 Beta virt. eigenvalues -- 3.46777 3.48010 3.49195 3.50091 3.50671 Beta virt. eigenvalues -- 3.52010 3.52574 3.53568 3.54010 3.54834 Beta virt. eigenvalues -- 3.56438 3.58081 3.59178 3.60937 3.61752 Beta virt. eigenvalues -- 3.62538 3.64106 3.64275 3.65932 3.66860 Beta virt. eigenvalues -- 3.67131 3.69102 3.69812 3.70270 3.71493 Beta virt. eigenvalues -- 3.73271 3.73464 3.75279 3.76200 3.77061 Beta virt. eigenvalues -- 3.77381 3.79574 3.80510 3.82501 3.83617 Beta virt. eigenvalues -- 3.84471 3.84795 3.86520 3.86977 3.88400 Beta virt. eigenvalues -- 3.89332 3.90909 3.91913 3.93633 3.94135 Beta virt. eigenvalues -- 3.94210 3.96260 3.96790 3.98870 3.99380 Beta virt. eigenvalues -- 4.00722 4.01604 4.02373 4.03784 4.04109 Beta virt. eigenvalues -- 4.04955 4.06268 4.06999 4.09946 4.11185 Beta virt. eigenvalues -- 4.11979 4.12583 4.13878 4.14963 4.16834 Beta virt. eigenvalues -- 4.17374 4.19408 4.20465 4.22030 4.23126 Beta virt. eigenvalues -- 4.25306 4.27219 4.27860 4.28995 4.30121 Beta virt. eigenvalues -- 4.31058 4.32442 4.33430 4.36031 4.36497 Beta virt. eigenvalues -- 4.38486 4.39665 4.41130 4.43204 4.44429 Beta virt. eigenvalues -- 4.45391 4.46416 4.47177 4.48983 4.51776 Beta virt. eigenvalues -- 4.53234 4.53784 4.54781 4.56395 4.57090 Beta virt. eigenvalues -- 4.58629 4.59780 4.60862 4.62316 4.62523 Beta virt. eigenvalues -- 4.63553 4.64543 4.65284 4.65781 4.67742 Beta virt. eigenvalues -- 4.68870 4.70829 4.71462 4.72838 4.74915 Beta virt. eigenvalues -- 4.76878 4.78977 4.81079 4.82532 4.84034 Beta virt. eigenvalues -- 4.86967 4.87360 4.87959 4.89316 4.90029 Beta virt. eigenvalues -- 4.92635 4.96352 4.97221 4.97876 4.99250 Beta virt. eigenvalues -- 5.00479 5.01045 5.02189 5.03700 5.05003 Beta virt. eigenvalues -- 5.06170 5.08219 5.09503 5.10243 5.11488 Beta virt. eigenvalues -- 5.13228 5.13580 5.15488 5.16155 5.19255 Beta virt. eigenvalues -- 5.20075 5.20369 5.21903 5.23631 5.24244 Beta virt. eigenvalues -- 5.25628 5.27316 5.28333 5.28882 5.30850 Beta virt. eigenvalues -- 5.33423 5.34223 5.34926 5.36720 5.38767 Beta virt. eigenvalues -- 5.42258 5.43998 5.45343 5.47514 5.48320 Beta virt. eigenvalues -- 5.50927 5.53600 5.54937 5.56746 5.57664 Beta virt. eigenvalues -- 5.58872 5.61925 5.66101 5.67925 5.71377 Beta virt. eigenvalues -- 5.78251 5.79965 5.82391 5.84599 5.86280 Beta virt. eigenvalues -- 5.88663 5.88729 5.91231 5.92485 5.92809 Beta virt. eigenvalues -- 5.94858 5.98628 6.01033 6.05370 6.06914 Beta virt. eigenvalues -- 6.09963 6.11323 6.17401 6.33450 6.39989 Beta virt. eigenvalues -- 6.42299 6.46139 6.47678 6.51081 6.52220 Beta virt. eigenvalues -- 6.54269 6.54979 6.56508 6.59993 6.62508 Beta virt. eigenvalues -- 6.63981 6.66145 6.69469 6.71080 6.75571 Beta virt. eigenvalues -- 6.77307 6.79000 6.80539 6.82563 6.84982 Beta virt. eigenvalues -- 6.88369 6.92119 6.93495 6.98993 7.00459 Beta virt. eigenvalues -- 7.03270 7.04655 7.08580 7.14155 7.17926 Beta virt. eigenvalues -- 7.21023 7.26356 7.31295 7.35997 7.44506 Beta virt. eigenvalues -- 7.55665 7.59503 7.60870 7.67227 7.71347 Beta virt. eigenvalues -- 7.84430 8.16766 8.40344 14.88341 15.39865 Beta virt. eigenvalues -- 15.59849 17.36296 17.49283 17.70759 17.97865 Beta virt. eigenvalues -- 18.71809 19.43265 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.208897 0.393561 0.444982 0.417014 -0.229029 0.032719 2 H 0.393561 0.348798 -0.011078 0.009449 0.011681 0.004510 3 H 0.444982 -0.011078 0.428950 -0.023858 -0.106523 -0.038371 4 H 0.417014 0.009449 -0.023858 0.383094 -0.042293 0.008038 5 C -0.229029 0.011681 -0.106523 -0.042293 5.930105 -0.019903 6 C 0.032719 0.004510 -0.038371 0.008038 -0.019903 6.457213 7 H 0.073147 0.006085 0.009877 0.001678 0.013429 0.514320 8 H -0.028307 -0.004316 -0.000729 0.000836 0.041157 0.145761 9 C -0.083958 -0.003859 -0.036865 0.012118 -0.056372 -0.352198 10 H -0.007120 -0.001030 -0.001122 0.003068 -0.022209 -0.056469 11 C -0.008344 0.002436 -0.004999 -0.001962 -0.052425 -0.024640 12 H 0.006376 0.001113 0.002481 -0.000396 0.000672 0.015992 13 H -0.003067 0.000030 -0.002214 -0.000036 -0.009665 -0.041834 14 H -0.000666 -0.000153 0.000261 -0.000092 -0.002374 0.008430 15 C -0.082751 -0.035597 0.023693 -0.034985 -0.697944 0.020801 16 H -0.004989 -0.001416 0.001408 -0.002171 -0.127356 -0.016698 17 H -0.017960 -0.004938 -0.001011 -0.001090 -0.038781 -0.026219 18 H -0.025867 -0.002337 0.000552 -0.008828 0.003588 -0.000257 19 O 0.110886 -0.001297 0.038730 -0.001004 -0.743194 0.051131 20 O 0.003536 0.000153 0.001511 -0.000944 0.014995 0.146919 21 O 0.001274 0.000106 -0.000061 0.000194 -0.036342 0.006756 22 H 0.003467 0.000639 0.000060 -0.000330 -0.002454 -0.003403 7 8 9 10 11 12 1 C 0.073147 -0.028307 -0.083958 -0.007120 -0.008344 0.006376 2 H 0.006085 -0.004316 -0.003859 -0.001030 0.002436 0.001113 3 H 0.009877 -0.000729 -0.036865 -0.001122 -0.004999 0.002481 4 H 0.001678 0.000836 0.012118 0.003068 -0.001962 -0.000396 5 C 0.013429 0.041157 -0.056372 -0.022209 -0.052425 0.000672 6 C 0.514320 0.145761 -0.352198 -0.056469 -0.024640 0.015992 7 H 0.793368 -0.151399 -0.264339 -0.021870 -0.076195 0.014170 8 H -0.151399 0.649963 -0.101080 0.005711 0.013762 -0.014163 9 C -0.264339 -0.101080 6.539334 0.461244 -0.385597 -0.030100 10 H -0.021870 0.005711 0.461244 0.557198 -0.131892 -0.009199 11 C -0.076195 0.013762 -0.385597 -0.131892 6.578271 0.372895 12 H 0.014170 -0.014163 -0.030100 -0.009199 0.372895 0.372963 13 H -0.026456 -0.010292 0.009319 -0.002279 0.438288 -0.021888 14 H -0.004126 0.005783 -0.059137 -0.031194 0.449056 0.002098 15 C -0.137455 0.012451 -0.039719 0.002483 0.013052 -0.001538 16 H -0.032154 0.006498 0.003229 -0.000007 0.002687 -0.000205 17 H -0.023707 0.009011 0.015609 0.003043 0.000162 -0.000290 18 H -0.002986 -0.000629 -0.002326 -0.000835 0.001550 0.000108 19 O 0.007315 -0.008873 0.051815 -0.007999 -0.009088 0.000600 20 O 0.076916 0.001270 -0.388178 -0.021913 0.010305 -0.000589 21 O -0.038477 0.028501 -0.079291 0.020471 -0.002042 0.002097 22 H 0.002200 0.001508 -0.008577 0.020087 0.000623 0.000488 13 14 15 16 17 18 1 C -0.003067 -0.000666 -0.082751 -0.004989 -0.017960 -0.025867 2 H 0.000030 -0.000153 -0.035597 -0.001416 -0.004938 -0.002337 3 H -0.002214 0.000261 0.023693 0.001408 -0.001011 0.000552 4 H -0.000036 -0.000092 -0.034985 -0.002171 -0.001090 -0.008828 5 C -0.009665 -0.002374 -0.697944 -0.127356 -0.038781 0.003588 6 C -0.041834 0.008430 0.020801 -0.016698 -0.026219 -0.000257 7 H -0.026456 -0.004126 -0.137455 -0.032154 -0.023707 -0.002986 8 H -0.010292 0.005783 0.012451 0.006498 0.009011 -0.000629 9 C 0.009319 -0.059137 -0.039719 0.003229 0.015609 -0.002326 10 H -0.002279 -0.031194 0.002483 -0.000007 0.003043 -0.000835 11 C 0.438288 0.449056 0.013052 0.002687 0.000162 0.001550 12 H -0.021888 0.002098 -0.001538 -0.000205 -0.000290 0.000108 13 H 0.402397 0.000419 0.002710 0.000298 0.000209 0.000163 14 H 0.000419 0.362631 0.001084 0.000232 -0.000017 0.000009 15 C 0.002710 0.001084 7.035042 0.505718 0.428561 0.407078 16 H 0.000298 0.000232 0.505718 0.369592 0.013273 -0.005664 17 H 0.000209 -0.000017 0.428561 0.013273 0.366156 -0.001862 18 H 0.000163 0.000009 0.407078 -0.005664 -0.001862 0.370677 19 O -0.000275 0.000603 0.084857 0.027328 -0.004261 -0.009848 20 O 0.004129 0.016546 -0.000355 -0.001425 -0.000700 0.000241 21 O -0.006227 -0.003086 0.003062 0.007320 0.000429 0.000240 22 H -0.000686 -0.000905 -0.004094 -0.000406 -0.000134 -0.000060 19 20 21 22 1 C 0.110886 0.003536 0.001274 0.003467 2 H -0.001297 0.000153 0.000106 0.000639 3 H 0.038730 0.001511 -0.000061 0.000060 4 H -0.001004 -0.000944 0.000194 -0.000330 5 C -0.743194 0.014995 -0.036342 -0.002454 6 C 0.051131 0.146919 0.006756 -0.003403 7 H 0.007315 0.076916 -0.038477 0.002200 8 H -0.008873 0.001270 0.028501 0.001508 9 C 0.051815 -0.388178 -0.079291 -0.008577 10 H -0.007999 -0.021913 0.020471 0.020087 11 C -0.009088 0.010305 -0.002042 0.000623 12 H 0.000600 -0.000589 0.002097 0.000488 13 H -0.000275 0.004129 -0.006227 -0.000686 14 H 0.000603 0.016546 -0.003086 -0.000905 15 C 0.084857 -0.000355 0.003062 -0.004094 16 H 0.027328 -0.001425 0.007320 -0.000406 17 H -0.004261 -0.000700 0.000429 -0.000134 18 H -0.009848 0.000241 0.000240 -0.000060 19 O 9.353620 0.003746 -0.008085 0.014659 20 O 0.003746 8.794446 -0.184063 0.042981 21 O -0.008085 -0.184063 8.482129 0.189689 22 H 0.014659 0.042981 0.189689 0.505822 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.143972 -0.013773 0.021598 0.008911 -0.055468 -0.008341 2 H -0.013773 0.014554 -0.008757 -0.002555 0.021657 0.005309 3 H 0.021598 -0.008757 0.007962 0.003481 -0.030731 -0.002112 4 H 0.008911 -0.002555 0.003481 -0.002635 -0.005915 -0.001336 5 C -0.055468 0.021657 -0.030731 -0.005915 0.186037 -0.040214 6 C -0.008341 0.005309 -0.002112 -0.001336 -0.040214 0.063953 7 H -0.000704 -0.000250 -0.000134 0.000049 0.002351 0.005065 8 H 0.008138 -0.002905 0.002323 0.000573 0.006527 -0.015509 9 C 0.001109 -0.003588 0.001592 0.000766 -0.000015 -0.008628 10 H 0.000779 -0.000016 0.000295 0.000110 -0.001479 0.000244 11 C 0.000047 0.000720 -0.000371 -0.000163 -0.001444 -0.000233 12 H -0.000309 -0.000065 -0.000080 -0.000017 0.000820 -0.000136 13 H 0.000075 0.000028 0.000018 -0.000001 -0.000409 -0.000062 14 H 0.000033 0.000046 -0.000029 -0.000006 -0.000234 0.000053 15 C -0.003975 0.010454 -0.003005 -0.004258 -0.026714 0.022537 16 H -0.000197 0.001192 -0.000313 -0.000543 -0.008016 0.005089 17 H 0.000451 -0.002160 0.000448 0.000404 0.004977 -0.003774 18 H -0.002297 -0.000742 -0.000135 -0.000116 0.002994 -0.000340 19 O 0.031705 -0.010457 0.013025 0.003217 -0.188873 0.017459 20 O -0.000698 0.000234 -0.000220 -0.000060 -0.000423 0.001711 21 O 0.001724 -0.000235 0.000244 0.000136 0.005045 -0.005978 22 H -0.000141 -0.000010 0.000050 0.000008 0.000206 -0.000087 7 8 9 10 11 12 1 C -0.000704 0.008138 0.001109 0.000779 0.000047 -0.000309 2 H -0.000250 -0.002905 -0.003588 -0.000016 0.000720 -0.000065 3 H -0.000134 0.002323 0.001592 0.000295 -0.000371 -0.000080 4 H 0.000049 0.000573 0.000766 0.000110 -0.000163 -0.000017 5 C 0.002351 0.006527 -0.000015 -0.001479 -0.001444 0.000820 6 C 0.005065 -0.015509 -0.008628 0.000244 -0.000233 -0.000136 7 H -0.005779 0.001164 0.000864 0.000391 0.000574 -0.000152 8 H 0.001164 0.010328 -0.002847 -0.001187 0.000549 -0.000072 9 C 0.000864 -0.002847 0.011116 -0.000418 -0.002805 -0.000006 10 H 0.000391 -0.001187 -0.000418 0.004920 -0.002387 0.000272 11 C 0.000574 0.000549 -0.002805 -0.002387 0.006477 0.000094 12 H -0.000152 -0.000072 -0.000006 0.000272 0.000094 -0.000479 13 H 0.000251 -0.000253 0.001055 0.000008 -0.000687 0.000216 14 H 0.000037 0.000013 -0.000327 -0.000408 0.000694 -0.000117 15 C -0.000070 -0.006795 -0.001013 0.000232 0.000097 0.000100 16 H -0.001089 -0.000616 -0.000750 0.000034 0.000093 0.000004 17 H -0.000106 0.000803 0.001050 0.000041 -0.000111 0.000016 18 H 0.000178 0.000049 0.000346 0.000042 -0.000008 0.000013 19 O -0.004214 -0.000618 -0.003453 0.001549 -0.000135 -0.000125 20 O -0.000050 -0.000896 0.000491 0.000682 -0.001357 -0.000010 21 O 0.001502 0.001013 0.000226 -0.000340 0.000770 -0.000008 22 H 0.000267 -0.000087 -0.000149 0.000102 -0.000135 0.000001 13 14 15 16 17 18 1 C 0.000075 0.000033 -0.003975 -0.000197 0.000451 -0.002297 2 H 0.000028 0.000046 0.010454 0.001192 -0.002160 -0.000742 3 H 0.000018 -0.000029 -0.003005 -0.000313 0.000448 -0.000135 4 H -0.000001 -0.000006 -0.004258 -0.000543 0.000404 -0.000116 5 C -0.000409 -0.000234 -0.026714 -0.008016 0.004977 0.002994 6 C -0.000062 0.000053 0.022537 0.005089 -0.003774 -0.000340 7 H 0.000251 0.000037 -0.000070 -0.001089 -0.000106 0.000178 8 H -0.000253 0.000013 -0.006795 -0.000616 0.000803 0.000049 9 C 0.001055 -0.000327 -0.001013 -0.000750 0.001050 0.000346 10 H 0.000008 -0.000408 0.000232 0.000034 0.000041 0.000042 11 C -0.000687 0.000694 0.000097 0.000093 -0.000111 -0.000008 12 H 0.000216 -0.000117 0.000100 0.000004 0.000016 0.000013 13 H -0.000358 0.000000 -0.000027 -0.000001 -0.000001 -0.000001 14 H 0.000000 0.000248 0.000007 0.000006 -0.000009 -0.000004 15 C -0.000027 0.000007 0.034935 0.005923 -0.003375 -0.005918 16 H -0.000001 0.000006 0.005923 0.004012 -0.002188 -0.001438 17 H -0.000001 -0.000009 -0.003375 -0.002188 0.002784 0.001596 18 H -0.000001 -0.000004 -0.005918 -0.001438 0.001596 0.002799 19 O 0.000038 0.000004 0.005168 0.001700 -0.001292 0.001695 20 O 0.000073 -0.000096 0.000849 0.000133 -0.000049 -0.000007 21 O 0.000039 0.000025 -0.003230 -0.000540 0.000145 0.000052 22 H -0.000017 -0.000006 0.000345 0.000062 -0.000006 -0.000010 19 20 21 22 1 C 0.031705 -0.000698 0.001724 -0.000141 2 H -0.010457 0.000234 -0.000235 -0.000010 3 H 0.013025 -0.000220 0.000244 0.000050 4 H 0.003217 -0.000060 0.000136 0.000008 5 C -0.188873 -0.000423 0.005045 0.000206 6 C 0.017459 0.001711 -0.005978 -0.000087 7 H -0.004214 -0.000050 0.001502 0.000267 8 H -0.000618 -0.000896 0.001013 -0.000087 9 C -0.003453 0.000491 0.000226 -0.000149 10 H 0.001549 0.000682 -0.000340 0.000102 11 C -0.000135 -0.001357 0.000770 -0.000135 12 H -0.000125 -0.000010 -0.000008 0.000001 13 H 0.000038 0.000073 0.000039 -0.000017 14 H 0.000004 -0.000096 0.000025 -0.000006 15 C 0.005168 0.000849 -0.003230 0.000345 16 H 0.001700 0.000133 -0.000540 0.000062 17 H -0.001292 -0.000049 0.000145 -0.000006 18 H 0.001695 -0.000007 0.000052 -0.000010 19 O 1.063103 0.000797 -0.011161 -0.000610 20 O 0.000797 0.000825 -0.000712 -0.000262 21 O -0.011161 -0.000712 0.019838 0.000345 22 H -0.000610 -0.000262 0.000345 -0.001412 Mulliken charges and spin densities: 1 2 1 C -1.203800 0.132640 2 H 0.287461 0.008680 3 H 0.274328 0.005150 4 H 0.282501 0.000051 5 C 2.171237 -0.129321 6 C -0.832598 0.034668 7 H 0.266661 0.000144 8 H 0.397577 -0.000303 9 C 0.798925 -0.005384 10 H 0.241834 0.003467 11 C -1.185905 0.000280 12 H 0.286317 -0.000039 13 H 0.266957 -0.000014 14 H 0.254601 -0.000071 15 C -1.506154 0.022266 16 H 0.254907 0.002559 17 H 0.284516 -0.000354 18 H 0.277293 -0.001251 19 O -0.951365 0.918523 20 O -0.519527 0.000957 21 O -0.384594 0.008899 22 H 0.238828 -0.001547 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.359510 0.146521 5 C 2.171237 -0.129321 6 C -0.168361 0.034508 9 C 1.040759 -0.001916 11 C -0.378030 0.000156 15 C -0.689438 0.023220 19 O -0.951365 0.918523 20 O -0.519527 0.000957 21 O -0.145766 0.007353 Electronic spatial extent (au): = 1386.8916 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8806 Y= 3.0872 Z= -0.1245 Tot= 3.6171 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.4742 YY= -57.0719 ZZ= -54.7908 XY= -2.0374 XZ= 2.5013 YZ= 0.7405 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6953 YY= -0.2929 ZZ= 1.9882 XY= -2.0374 XZ= 2.5013 YZ= 0.7405 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.2091 YYY= -7.9713 ZZZ= -4.2638 XYY= 0.7278 XXY= 8.5741 XXZ= -2.7376 XZZ= -5.1313 YZZ= -5.0100 YYZ= -4.5336 XYZ= -4.7188 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1078.4089 YYYY= -489.7369 ZZZZ= -237.0355 XXXY= -8.0303 XXXZ= -6.6247 YYYX= 6.2026 YYYZ= 14.7926 ZZZX= -2.3991 ZZZY= 5.0467 XXYY= -272.0065 XXZZ= -216.0221 YYZZ= -114.8583 XXYZ= 0.0926 YYXZ= 9.2902 ZZXY= 9.1770 N-N= 5.047367892957D+02 E-N=-2.089659744186D+03 KE= 4.589829516283D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.07397 83.15592 29.67210 27.73783 2 H(1) 0.00758 33.90270 12.09733 11.30872 3 H(1) -0.00172 -7.68176 -2.74104 -2.56236 4 H(1) -0.00149 -6.64079 -2.36960 -2.21513 5 C(13) -0.02903 -32.63492 -11.64495 -10.88584 6 C(13) 0.01163 13.07916 4.66697 4.36274 7 H(1) 0.00037 1.66417 0.59382 0.55511 8 H(1) -0.00027 -1.20069 -0.42843 -0.40051 9 C(13) -0.00139 -1.55838 -0.55607 -0.51982 10 H(1) 0.00036 1.61568 0.57651 0.53893 11 C(13) 0.00024 0.27420 0.09784 0.09146 12 H(1) -0.00002 -0.10916 -0.03895 -0.03641 13 H(1) -0.00003 -0.15237 -0.05437 -0.05083 14 H(1) -0.00001 -0.03679 -0.01313 -0.01227 15 C(13) 0.00940 10.57085 3.77194 3.52606 16 H(1) -0.00040 -1.78286 -0.63617 -0.59470 17 H(1) 0.00016 0.70513 0.25161 0.23521 18 H(1) -0.00027 -1.21757 -0.43446 -0.40614 19 O(17) 0.03315 -20.09592 -7.17072 -6.70328 20 O(17) 0.00012 -0.07405 -0.02642 -0.02470 21 O(17) 0.00719 -4.35888 -1.55536 -1.45397 22 H(1) -0.00014 -0.61041 -0.21781 -0.20361 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.052221 0.111509 -0.059288 2 Atom -0.009460 0.006787 0.002673 3 Atom -0.008620 0.012747 -0.004128 4 Atom 0.007376 0.000078 -0.007454 5 Atom -0.036518 0.015694 0.020824 6 Atom 0.006828 -0.012979 0.006151 7 Atom -0.002566 -0.003588 0.006154 8 Atom -0.002890 0.002458 0.000432 9 Atom 0.005577 -0.001079 -0.004498 10 Atom 0.008101 -0.001062 -0.007039 11 Atom 0.001789 -0.000120 -0.001669 12 Atom 0.000604 0.000859 -0.001464 13 Atom 0.001005 -0.000351 -0.000654 14 Atom 0.001544 -0.000356 -0.001188 15 Atom 0.005252 -0.017897 0.012645 16 Atom -0.004417 -0.005141 0.009558 17 Atom -0.002475 -0.001764 0.004239 18 Atom 0.008150 -0.006567 -0.001583 19 Atom -1.105585 0.549914 0.555671 20 Atom 0.012342 -0.007172 -0.005170 21 Atom 0.058541 -0.015458 -0.043082 22 Atom 0.013733 -0.007278 -0.006454 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.068166 -0.021804 -0.058744 2 Atom 0.005973 0.002560 0.008791 3 Atom -0.003932 0.007233 -0.011008 4 Atom 0.012130 -0.012438 -0.002874 5 Atom 0.021371 -0.010331 -0.000372 6 Atom -0.014238 -0.028897 0.016453 7 Atom -0.001705 -0.007200 0.001831 8 Atom -0.001741 -0.003653 0.005684 9 Atom -0.005200 -0.002347 0.003112 10 Atom -0.008803 0.001904 -0.001574 11 Atom -0.002416 -0.000763 0.000448 12 Atom -0.002164 -0.000519 0.000519 13 Atom -0.001389 -0.001213 0.000777 14 Atom -0.001422 -0.000226 0.000119 15 Atom -0.000310 0.028123 0.001397 16 Atom -0.000656 0.007436 -0.003649 17 Atom 0.001473 0.004651 0.003534 18 Atom 0.000456 0.008336 0.000420 19 Atom 1.213583 -1.211751 -2.289177 20 Atom -0.003728 0.000900 -0.003272 21 Atom 0.048371 -0.007279 -0.002029 22 Atom 0.011499 0.001265 0.001710 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0779 -10.452 -3.730 -3.487 0.5006 0.0870 0.8613 1 C(13) Bbb -0.0766 -10.285 -3.670 -3.431 0.8015 -0.4225 -0.4232 Bcc 0.1545 20.737 7.399 6.917 0.3271 0.9022 -0.2812 Baa -0.0114 -6.098 -2.176 -2.034 0.9453 -0.3248 0.0309 2 H(1) Bbb -0.0039 -2.094 -0.747 -0.698 -0.2140 -0.5457 0.8102 Bcc 0.0154 8.192 2.923 2.732 0.2463 0.7725 0.5853 Baa -0.0145 -7.754 -2.767 -2.587 0.7155 -0.1703 -0.6775 3 H(1) Bbb -0.0053 -2.818 -1.006 -0.940 0.6575 0.4919 0.5708 Bcc 0.0198 10.572 3.772 3.527 -0.2361 0.8539 -0.4639 Baa -0.0156 -8.342 -2.977 -2.782 0.5715 -0.3017 0.7631 4 H(1) Bbb -0.0057 -3.023 -1.079 -1.008 -0.2626 0.8138 0.5184 Bcc 0.0213 11.365 4.055 3.791 0.7774 0.4966 -0.3859 Baa -0.0455 -6.112 -2.181 -2.039 0.9346 -0.3253 0.1437 5 C(13) Bbb 0.0189 2.542 0.907 0.848 0.1125 0.6537 0.7483 Bcc 0.0266 3.569 1.274 1.191 0.3373 0.6832 -0.6476 Baa -0.0235 -3.157 -1.127 -1.053 0.4333 -0.5403 0.7214 6 C(13) Bbb -0.0202 -2.706 -0.966 -0.903 0.6162 0.7617 0.2004 Bcc 0.0437 5.864 2.092 1.956 -0.6577 0.3577 0.6629 Baa -0.0067 -3.599 -1.284 -1.201 0.8668 0.2042 0.4549 7 H(1) Bbb -0.0039 -2.072 -0.739 -0.691 -0.0979 0.9643 -0.2462 Bcc 0.0106 5.671 2.023 1.892 -0.4889 0.1688 0.8559 Baa -0.0058 -3.107 -1.109 -1.036 0.6527 -0.3307 0.6817 8 H(1) Bbb -0.0026 -1.395 -0.498 -0.465 0.6894 0.6324 -0.3533 Bcc 0.0084 4.502 1.606 1.502 -0.3143 0.7005 0.6407 Baa -0.0064 -0.858 -0.306 -0.286 -0.0835 -0.5633 0.8221 9 C(13) Bbb -0.0030 -0.397 -0.141 -0.132 0.5455 0.6645 0.5107 Bcc 0.0093 1.254 0.448 0.418 0.8340 -0.4910 -0.2517 Baa -0.0074 -3.974 -1.418 -1.326 0.0734 0.3330 0.9401 10 H(1) Bbb -0.0063 -3.353 -1.196 -1.118 0.5250 0.7886 -0.3203 Bcc 0.0137 7.326 2.614 2.444 0.8480 -0.5170 0.1169 Baa -0.0019 -0.249 -0.089 -0.083 0.4166 0.3652 0.8325 11 C(13) Bbb -0.0017 -0.232 -0.083 -0.077 0.3998 0.7488 -0.5286 Bcc 0.0036 0.480 0.171 0.160 0.8164 -0.5531 -0.1660 Baa -0.0016 -0.847 -0.302 -0.282 0.2108 -0.0211 0.9773 12 H(1) Bbb -0.0014 -0.764 -0.273 -0.255 0.7046 0.6962 -0.1370 Bcc 0.0030 1.611 0.575 0.537 -0.6776 0.7175 0.1616 Baa -0.0013 -0.698 -0.249 -0.233 0.2566 -0.3568 0.8982 13 H(1) Bbb -0.0012 -0.649 -0.232 -0.217 0.5822 0.7989 0.1511 Bcc 0.0025 1.347 0.481 0.449 0.7715 -0.4842 -0.4127 Baa -0.0012 -0.644 -0.230 -0.215 0.0725 -0.0185 0.9972 14 H(1) Bbb -0.0011 -0.595 -0.212 -0.199 0.4702 0.8824 -0.0179 Bcc 0.0023 1.239 0.442 0.413 0.8796 -0.4701 -0.0727 Baa -0.0200 -2.689 -0.960 -0.897 0.6565 0.4761 -0.5852 15 C(13) Bbb -0.0173 -2.319 -0.828 -0.774 -0.3669 0.8793 0.3037 Bcc 0.0373 5.009 1.787 1.671 0.6591 0.0153 0.7519 Baa -0.0080 -4.248 -1.516 -1.417 0.8296 -0.3596 -0.4271 16 H(1) Bbb -0.0055 -2.942 -1.050 -0.981 0.4065 0.9134 0.0206 Bcc 0.0135 7.190 2.566 2.398 0.3827 -0.1907 0.9040 Baa -0.0049 -2.615 -0.933 -0.872 0.8545 0.1567 -0.4953 17 H(1) Bbb -0.0032 -1.705 -0.608 -0.569 -0.3096 0.9192 -0.2433 Bcc 0.0081 4.320 1.541 1.441 0.4172 0.3612 0.8339 Baa -0.0067 -3.550 -1.267 -1.184 0.1929 0.8996 -0.3918 18 H(1) Bbb -0.0063 -3.363 -1.200 -1.122 -0.4600 0.4356 0.7737 Bcc 0.0130 6.912 2.466 2.306 0.8667 0.0309 0.4979 Baa -1.7470 126.413 45.107 42.167 0.9169 -0.3869 0.0978 19 O(17) Bbb -1.7359 125.610 44.821 41.899 0.1916 0.6419 0.7425 Bcc 3.4829 -252.023 -89.928 -84.066 -0.3501 -0.6621 0.6627 Baa -0.0099 0.715 0.255 0.238 0.1163 0.8260 0.5515 20 O(17) Bbb -0.0033 0.237 0.084 0.079 -0.1743 -0.5297 0.8301 Bcc 0.0132 -0.952 -0.340 -0.317 0.9778 -0.1926 0.0824 Baa -0.0439 3.180 1.135 1.061 0.1798 -0.2372 0.9547 21 O(17) Bbb -0.0389 2.817 1.005 0.940 -0.4076 0.8653 0.2917 Bcc 0.0829 -5.997 -2.140 -2.000 0.8953 0.4416 -0.0589 Baa -0.0125 -6.688 -2.386 -2.231 -0.3879 0.9052 -0.1738 22 H(1) Bbb -0.0064 -3.416 -1.219 -1.140 -0.1361 0.1303 0.9821 Bcc 0.0189 10.104 3.605 3.370 0.9116 0.4046 0.0727 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001048039 -0.001572113 0.001314938 2 1 -0.001100004 -0.003242473 -0.002175466 3 1 0.001920474 -0.001371213 0.002517768 4 1 -0.003026049 0.000540652 0.002097501 5 6 -0.000053297 -0.001497803 -0.003293915 6 6 0.000376311 -0.000524690 -0.000885337 7 1 0.000496216 0.002151537 -0.002771820 8 1 -0.000422769 -0.003204285 -0.002074742 9 6 -0.002963866 -0.003836636 0.001394418 10 1 -0.000312137 -0.000093597 0.003088582 11 6 0.001168338 -0.000390073 -0.000259393 12 1 -0.001237772 -0.003699403 0.000762478 13 1 0.001414843 -0.000337548 -0.003547397 14 1 0.003585525 -0.000171500 0.001919008 15 6 -0.001168391 0.000203258 -0.000515640 16 1 0.000558236 0.003231500 -0.001875679 17 1 -0.001104952 -0.002390324 -0.002988211 18 1 -0.003469182 0.000972390 0.001322386 19 8 0.001957185 0.007028610 0.005927731 20 8 0.013817687 -0.006416929 -0.000848408 21 8 -0.005448812 0.013501738 -0.010290567 22 1 -0.003939544 0.001118902 0.011181765 ------------------------------------------------------------------- Cartesian Forces: Max 0.013817687 RMS 0.003893044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017383382 RMS 0.003124979 Search for a local minimum. Step number 1 out of a maximum of 118 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 0.00230 0.00235 0.00286 0.00407 Eigenvalues --- 0.00639 0.01097 0.03236 0.04064 0.04393 Eigenvalues --- 0.04723 0.04789 0.05476 0.05478 0.05599 Eigenvalues --- 0.05611 0.05709 0.05810 0.05912 0.07458 Eigenvalues --- 0.07700 0.08688 0.12469 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16589 0.17656 Eigenvalues --- 0.17907 0.19630 0.21985 0.25000 0.26182 Eigenvalues --- 0.26942 0.28509 0.28854 0.29687 0.33619 Eigenvalues --- 0.33978 0.34042 0.34129 0.34158 0.34169 Eigenvalues --- 0.34220 0.34233 0.34246 0.34248 0.34413 Eigenvalues --- 0.34425 0.38302 0.38909 0.48940 0.51775 RFO step: Lambda=-3.22690220D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05239835 RMS(Int)= 0.00070207 Iteration 2 RMS(Cart)= 0.00094836 RMS(Int)= 0.00001493 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00001492 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07064 -0.00402 0.00000 -0.01167 -0.01167 2.05897 R2 2.06639 -0.00340 0.00000 -0.00978 -0.00978 2.05661 R3 2.06618 -0.00369 0.00000 -0.01063 -0.01063 2.05555 R4 2.96294 -0.00748 0.00000 -0.02821 -0.02821 2.93473 R5 2.94512 -0.00711 0.00000 -0.02608 -0.02608 2.91904 R6 2.91038 -0.00686 0.00000 -0.02379 -0.02379 2.88659 R7 2.60950 -0.00935 0.00000 -0.01897 -0.01897 2.59053 R8 2.06938 -0.00353 0.00000 -0.01022 -0.01022 2.05916 R9 2.07367 -0.00381 0.00000 -0.01111 -0.01111 2.06256 R10 2.90309 -0.00693 0.00000 -0.02376 -0.02376 2.87933 R11 2.07979 -0.00306 0.00000 -0.00901 -0.00901 2.07077 R12 2.88593 -0.00678 0.00000 -0.02259 -0.02259 2.86334 R13 2.73064 -0.00921 0.00000 -0.02347 -0.02347 2.70717 R14 2.07113 -0.00394 0.00000 -0.01143 -0.01143 2.05970 R15 2.07046 -0.00378 0.00000 -0.01097 -0.01097 2.05949 R16 2.06918 -0.00403 0.00000 -0.01166 -0.01166 2.05752 R17 2.06961 -0.00374 0.00000 -0.01082 -0.01082 2.05879 R18 2.07259 -0.00392 0.00000 -0.01141 -0.01141 2.06119 R19 2.06913 -0.00380 0.00000 -0.01098 -0.01098 2.05815 R20 2.73928 -0.01738 0.00000 -0.04501 -0.04501 2.69427 R21 1.84816 -0.01187 0.00000 -0.02279 -0.02279 1.82537 A1 1.90707 0.00048 0.00000 0.00208 0.00207 1.90915 A2 1.90423 0.00048 0.00000 0.00310 0.00310 1.90733 A3 1.88216 -0.00056 0.00000 -0.00382 -0.00383 1.87834 A4 1.90133 0.00062 0.00000 0.00453 0.00452 1.90586 A5 1.94062 -0.00062 0.00000 -0.00386 -0.00386 1.93675 A6 1.92801 -0.00039 0.00000 -0.00195 -0.00195 1.92605 A7 1.92294 -0.00084 0.00000 -0.00797 -0.00796 1.91498 A8 1.91326 0.00110 0.00000 0.00329 0.00326 1.91652 A9 1.78813 -0.00053 0.00000 -0.00376 -0.00375 1.78438 A10 1.93582 -0.00065 0.00000 -0.00372 -0.00373 1.93209 A11 1.96327 0.00094 0.00000 0.00818 0.00817 1.97144 A12 1.93500 0.00002 0.00000 0.00391 0.00391 1.93891 A13 1.89509 0.00066 0.00000 0.00922 0.00923 1.90432 A14 1.88395 -0.00030 0.00000 -0.00857 -0.00863 1.87532 A15 2.01155 -0.00069 0.00000 -0.00425 -0.00430 2.00725 A16 1.86809 0.00010 0.00000 0.00439 0.00442 1.87252 A17 1.88270 0.00016 0.00000 0.00529 0.00529 1.88799 A18 1.91740 0.00013 0.00000 -0.00518 -0.00526 1.91214 A19 1.91861 0.00002 0.00000 -0.00188 -0.00190 1.91671 A20 1.98458 -0.00111 0.00000 -0.00821 -0.00822 1.97636 A21 1.96147 0.00029 0.00000 0.00104 0.00103 1.96250 A22 1.90993 0.00039 0.00000 0.00113 0.00110 1.91103 A23 1.87893 0.00020 0.00000 0.00832 0.00832 1.88725 A24 1.80479 0.00029 0.00000 0.00067 0.00066 1.80545 A25 1.91593 -0.00052 0.00000 -0.00340 -0.00341 1.91252 A26 1.93316 -0.00065 0.00000 -0.00418 -0.00419 1.92897 A27 1.93304 -0.00053 0.00000 -0.00284 -0.00285 1.93020 A28 1.89684 0.00051 0.00000 0.00230 0.00229 1.89913 A29 1.89085 0.00059 0.00000 0.00399 0.00399 1.89484 A30 1.89306 0.00067 0.00000 0.00449 0.00449 1.89755 A31 1.91638 -0.00046 0.00000 -0.00257 -0.00258 1.91380 A32 1.93598 -0.00084 0.00000 -0.00588 -0.00590 1.93008 A33 1.92852 -0.00046 0.00000 -0.00235 -0.00236 1.92616 A34 1.89014 0.00057 0.00000 0.00261 0.00259 1.89274 A35 1.89234 0.00063 0.00000 0.00531 0.00531 1.89765 A36 1.89950 0.00062 0.00000 0.00329 0.00328 1.90278 A37 1.93139 -0.00182 0.00000 -0.00721 -0.00721 1.92418 A38 1.79429 -0.00144 0.00000 -0.00885 -0.00885 1.78544 D1 1.12205 -0.00037 0.00000 0.00128 0.00127 1.12332 D2 -1.01297 0.00027 0.00000 0.00897 0.00897 -1.00400 D3 -3.06853 0.00004 0.00000 0.00500 0.00501 -3.06352 D4 -0.96835 -0.00024 0.00000 0.00342 0.00340 -0.96495 D5 -3.10338 0.00040 0.00000 0.01111 0.01111 -3.09227 D6 1.12425 0.00017 0.00000 0.00714 0.00715 1.13140 D7 -3.08157 -0.00034 0.00000 0.00160 0.00159 -3.07999 D8 1.06659 0.00029 0.00000 0.00930 0.00929 1.07588 D9 -0.98897 0.00007 0.00000 0.00532 0.00533 -0.98364 D10 -2.83805 -0.00037 0.00000 -0.00172 -0.00174 -2.83978 D11 -0.81866 -0.00007 0.00000 0.00371 0.00367 -0.81500 D12 1.33155 -0.00061 0.00000 -0.01265 -0.01266 1.31889 D13 -0.71639 0.00002 0.00000 -0.00543 -0.00541 -0.72180 D14 1.30299 0.00032 0.00000 0.00001 -0.00001 1.30299 D15 -2.82997 -0.00022 0.00000 -0.01636 -0.01633 -2.84631 D16 1.46201 0.00024 0.00000 0.00302 0.00304 1.46505 D17 -2.80179 0.00054 0.00000 0.00845 0.00844 -2.79334 D18 -0.65157 0.00000 0.00000 -0.00791 -0.00788 -0.65945 D19 -3.02805 -0.00035 0.00000 -0.00361 -0.00361 -3.03166 D20 1.16664 -0.00022 0.00000 -0.00147 -0.00148 1.16516 D21 -0.94153 -0.00014 0.00000 -0.00014 -0.00015 -0.94168 D22 1.12781 0.00040 0.00000 0.00664 0.00664 1.13445 D23 -0.96069 0.00052 0.00000 0.00877 0.00877 -0.95191 D24 -3.06885 0.00060 0.00000 0.01011 0.01010 -3.05875 D25 -1.06649 -0.00036 0.00000 -0.00416 -0.00415 -1.07064 D26 3.12820 -0.00023 0.00000 -0.00203 -0.00202 3.12618 D27 1.02004 -0.00015 0.00000 -0.00069 -0.00069 1.01934 D28 -0.31980 0.00053 0.00000 0.05964 0.05964 -0.26015 D29 -2.46780 0.00079 0.00000 0.06550 0.06549 -2.40231 D30 1.77253 0.00098 0.00000 0.06955 0.06954 1.84207 D31 -2.44009 0.00001 0.00000 0.04660 0.04661 -2.39348 D32 1.69510 0.00028 0.00000 0.05246 0.05246 1.74755 D33 -0.34777 0.00047 0.00000 0.05651 0.05651 -0.29126 D34 1.81257 -0.00027 0.00000 0.04119 0.04121 1.85378 D35 -0.33543 0.00000 0.00000 0.04705 0.04705 -0.28838 D36 -2.37829 0.00019 0.00000 0.05109 0.05110 -2.32719 D37 1.14565 -0.00020 0.00000 -0.00394 -0.00394 1.14171 D38 -0.94910 -0.00008 0.00000 -0.00195 -0.00195 -0.95105 D39 -3.05031 -0.00014 0.00000 -0.00295 -0.00295 -3.05326 D40 -1.00710 0.00026 0.00000 0.00350 0.00351 -1.00359 D41 -3.10185 0.00038 0.00000 0.00550 0.00550 -3.09635 D42 1.08013 0.00032 0.00000 0.00449 0.00449 1.08463 D43 -3.00550 -0.00027 0.00000 -0.00680 -0.00679 -3.01230 D44 1.18293 -0.00015 0.00000 -0.00481 -0.00481 1.17812 D45 -0.91827 -0.00021 0.00000 -0.00581 -0.00581 -0.92408 D46 -0.80676 -0.00029 0.00000 0.00670 0.00669 -0.80007 D47 1.30845 0.00005 0.00000 0.01060 0.01060 1.31906 D48 -2.95417 0.00071 0.00000 0.01566 0.01567 -2.93850 D49 -1.18037 0.00071 0.00000 0.07430 0.07430 -1.10607 Item Value Threshold Converged? Maximum Force 0.017383 0.000450 NO RMS Force 0.003125 0.000300 NO Maximum Displacement 0.177519 0.001800 NO RMS Displacement 0.052377 0.001200 NO Predicted change in Energy=-1.683680D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.812208 1.269782 -0.802195 2 1 0 2.049013 2.056365 -0.086408 3 1 0 1.042371 1.623022 -1.485565 4 1 0 2.706042 1.019037 -1.369110 5 6 0 1.318400 0.036005 0.001380 6 6 0 0.000918 0.381747 0.729923 7 1 0 -0.175374 -0.352223 1.515779 8 1 0 0.139521 1.349530 1.215171 9 6 0 -1.234219 0.430091 -0.160971 10 1 0 -0.931849 0.468375 -1.213538 11 6 0 -2.147112 1.599892 0.145736 12 1 0 -1.635507 2.533512 -0.087925 13 1 0 -2.421634 1.604006 1.200421 14 1 0 -3.055648 1.543528 -0.451638 15 6 0 2.390951 -0.394237 1.000300 16 1 0 2.090360 -1.323465 1.483119 17 1 0 2.525556 0.366779 1.769997 18 1 0 3.340049 -0.555854 0.491100 19 8 0 1.154492 -0.904744 -0.982163 20 8 0 -2.082587 -0.710310 0.017966 21 8 0 -1.306272 -1.906136 0.027686 22 1 0 -0.931633 -1.915462 -0.862597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089560 0.000000 3 H 1.088312 1.777289 0.000000 4 H 1.087753 1.775687 1.773743 0.000000 5 C 1.552993 2.150199 2.192218 2.184067 0.000000 6 C 2.533133 2.768652 2.744772 3.482783 1.544691 7 H 3.457512 3.649136 3.793752 4.301802 2.162287 8 H 2.621833 2.416585 2.860754 3.657153 2.142054 9 C 3.224433 3.664688 2.891452 4.163186 2.587958 10 H 2.888132 3.560572 2.303205 3.682620 2.593567 11 C 4.084576 4.227260 3.582524 5.117154 3.804780 12 H 3.740847 3.715287 3.154904 4.773271 3.869248 13 H 4.695487 4.674103 4.383402 5.765219 4.228969 14 H 4.888134 5.143341 4.227183 5.857809 4.648671 15 C 2.520494 2.702463 3.473835 2.776820 1.527520 16 H 3.467703 3.726711 4.311978 3.741870 2.153981 17 H 2.817881 2.555002 3.791658 3.211232 2.166713 18 H 2.709217 2.970518 3.732831 2.518457 2.162681 19 O 2.278935 3.220359 2.579842 2.501594 1.370851 20 O 4.445544 4.973480 4.179761 5.276892 3.481949 21 O 4.527701 5.193493 4.501222 5.158134 3.265196 22 H 4.204533 5.026145 4.099469 4.701119 3.101181 6 7 8 9 10 6 C 0.000000 7 H 1.089660 0.000000 8 H 1.091458 1.756555 0.000000 9 C 1.523678 2.131820 2.150883 0.000000 10 H 2.157452 2.948696 2.796945 1.095806 0.000000 11 C 2.537555 3.094434 2.536743 1.515215 2.145885 12 H 2.824333 3.609892 2.500119 2.142603 2.454981 13 H 2.753915 2.995324 2.573808 2.154396 3.055539 14 H 3.476840 3.969959 3.609015 2.154491 2.499393 15 C 2.527353 2.617921 2.855842 3.894859 4.084872 16 H 2.800146 2.465346 3.320011 4.102538 4.429041 17 H 2.730526 2.806530 2.639469 4.227121 4.567872 18 H 3.476482 3.667374 3.794489 4.724533 4.712106 19 O 2.432494 2.883320 3.307597 2.856935 2.508348 20 O 2.457736 2.451353 3.257914 1.432572 2.056720 21 O 2.726956 2.430637 3.754970 2.344939 2.705389 22 H 2.946683 2.944880 4.015553 2.466872 2.409531 11 12 13 14 15 11 C 0.000000 12 H 1.089947 0.000000 13 H 1.089835 1.772516 0.000000 14 H 1.088793 1.768943 1.770573 0.000000 15 C 5.029995 5.095911 5.214787 5.960579 0.000000 16 H 5.318908 5.588071 5.385916 6.200349 1.089465 17 H 5.098296 5.045894 5.131260 6.121293 1.090732 18 H 5.905544 5.885202 6.193958 6.797138 1.089124 19 O 4.294874 4.517229 4.883255 4.899057 2.391571 20 O 2.314632 3.276199 2.620919 2.499432 4.591016 21 O 3.607378 4.453340 3.865286 3.897466 4.111116 22 H 3.853808 4.570441 4.343133 4.079821 4.101716 16 17 18 19 20 16 H 0.000000 17 H 1.768790 0.000000 18 H 1.770608 1.774888 0.000000 19 O 2.669980 3.327307 2.658738 0.000000 20 O 4.464988 5.046257 5.445428 3.393632 0.000000 21 O 3.740976 4.783795 4.860690 2.842171 1.425748 22 H 3.871083 4.908292 4.682765 2.321155 1.884802 21 22 21 O 0.000000 22 H 0.965943 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.837921 1.260896 -0.763121 2 1 0 2.084965 2.023043 -0.024716 3 1 0 1.075600 1.645405 -1.437985 4 1 0 2.729316 1.012362 -1.334830 5 6 0 1.322684 0.012703 0.003908 6 6 0 0.008725 0.358237 0.738882 7 1 0 -0.181190 -0.394883 1.503148 8 1 0 0.161050 1.309571 1.251760 9 6 0 -1.223013 0.451191 -0.153180 10 1 0 -0.917143 0.514584 -1.203520 11 6 0 -2.118402 1.625981 0.184498 12 1 0 -1.591645 2.557723 -0.021335 13 1 0 -2.395773 1.604468 1.238226 14 1 0 -3.026034 1.600835 -0.416370 15 6 0 2.385599 -0.462465 0.992717 16 1 0 2.069202 -1.400195 1.448229 17 1 0 2.529906 0.274200 1.784042 18 1 0 3.333479 -0.624422 0.481362 19 8 0 1.146872 -0.897074 -1.006353 20 8 0 -2.089562 -0.680393 -0.008714 21 8 0 -1.332025 -1.888032 -0.031154 22 1 0 -0.955090 -1.877962 -0.920460 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2839807 1.1622913 0.9408221 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 508.6170896774 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 = 508.6025003639 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.99D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "42-mha-14-f08-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999880 -0.012740 -0.000139 0.008762 Ang= -1.77 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 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) = -462.009724181 A.U. after 19 cycles NFock= 19 Conv=0.49D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7544, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000579207 0.000557268 -0.000667053 2 1 -0.000039915 0.000125009 -0.000135999 3 1 0.000160502 0.000213084 -0.000012444 4 1 -0.000033224 0.000266336 -0.000153018 5 6 -0.002010770 -0.001295604 -0.001358277 6 6 0.001023386 0.001156613 0.001011024 7 1 0.000235967 0.000135054 -0.000353707 8 1 -0.000258740 -0.000292293 0.000714209 9 6 -0.004061718 -0.000777279 0.002192841 10 1 -0.000006532 -0.000578343 -0.000500977 11 6 0.000195517 0.001358673 -0.001060669 12 1 -0.000219139 0.000231740 0.000084636 13 1 0.000062373 -0.000034231 -0.000026050 14 1 -0.000133155 0.000262283 0.000038953 15 6 0.001157958 -0.000768544 -0.000258504 16 1 0.000098529 0.000105450 0.000105101 17 1 -0.000231021 -0.000030507 -0.000170604 18 1 0.000188109 -0.000070808 0.000285495 19 8 0.000528584 -0.000122709 0.002198122 20 8 0.004074832 -0.001729901 0.000684294 21 8 -0.001871676 0.003342611 -0.002714873 22 1 0.000560926 -0.002053902 0.000097500 ------------------------------------------------------------------- Cartesian Forces: Max 0.004074832 RMS 0.001186112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003730782 RMS 0.000751014 Search for a local minimum. Step number 2 out of a maximum of 118 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= -1.41D-03 DEPred=-1.68D-03 R= 8.39D-01 TightC=F SS= 1.41D+00 RLast= 2.09D-01 DXNew= 5.0454D-01 6.2682D-01 Trust test= 8.39D-01 RLast= 2.09D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00226 0.00230 0.00235 0.00326 0.00407 Eigenvalues --- 0.00675 0.01131 0.03315 0.04110 0.04461 Eigenvalues --- 0.04731 0.04934 0.05506 0.05526 0.05634 Eigenvalues --- 0.05635 0.05745 0.05847 0.05895 0.07469 Eigenvalues --- 0.07623 0.08637 0.12449 0.15720 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16263 0.16498 0.17596 Eigenvalues --- 0.17914 0.19395 0.21938 0.24861 0.26470 Eigenvalues --- 0.27166 0.28567 0.29327 0.30969 0.32369 Eigenvalues --- 0.33705 0.33995 0.34070 0.34140 0.34164 Eigenvalues --- 0.34193 0.34227 0.34247 0.34291 0.34385 Eigenvalues --- 0.34420 0.35909 0.38799 0.48098 0.51653 RFO step: Lambda=-1.18900514D-03 EMin= 2.26402862D-03 Quartic linear search produced a step of -0.11572. Iteration 1 RMS(Cart)= 0.11081663 RMS(Int)= 0.00335242 Iteration 2 RMS(Cart)= 0.00555143 RMS(Int)= 0.00001316 Iteration 3 RMS(Cart)= 0.00001567 RMS(Int)= 0.00001201 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05897 -0.00001 0.00135 -0.00620 -0.00485 2.05412 R2 2.05661 -0.00004 0.00113 -0.00527 -0.00414 2.05247 R3 2.05555 -0.00001 0.00123 -0.00566 -0.00443 2.05113 R4 2.93473 0.00164 0.00326 -0.00939 -0.00613 2.92860 R5 2.91904 0.00065 0.00302 -0.01169 -0.00867 2.91037 R6 2.88659 0.00104 0.00275 -0.00936 -0.00661 2.87999 R7 2.59053 -0.00156 0.00220 -0.01289 -0.01069 2.57984 R8 2.05916 -0.00038 0.00118 -0.00642 -0.00523 2.05393 R9 2.06256 0.00003 0.00129 -0.00582 -0.00454 2.05802 R10 2.87933 0.00184 0.00275 -0.00693 -0.00418 2.87516 R11 2.07077 0.00046 0.00104 -0.00356 -0.00252 2.06825 R12 2.86334 0.00127 0.00261 -0.00818 -0.00556 2.85778 R13 2.70717 -0.00153 0.00272 -0.01593 -0.01322 2.69395 R14 2.05970 0.00008 0.00132 -0.00586 -0.00454 2.05517 R15 2.05949 -0.00004 0.00127 -0.00592 -0.00465 2.05484 R16 2.05752 0.00008 0.00135 -0.00598 -0.00463 2.05289 R17 2.05879 -0.00007 0.00125 -0.00592 -0.00466 2.05413 R18 2.06119 -0.00017 0.00132 -0.00649 -0.00517 2.05601 R19 2.05815 0.00004 0.00127 -0.00571 -0.00444 2.05370 R20 2.69427 -0.00181 0.00521 -0.02806 -0.02285 2.67142 R21 1.82537 0.00015 0.00264 -0.01182 -0.00919 1.81618 A1 1.90915 -0.00025 -0.00024 -0.00090 -0.00114 1.90801 A2 1.90733 -0.00019 -0.00036 0.00092 0.00056 1.90789 A3 1.87834 0.00012 0.00044 -0.00150 -0.00106 1.87728 A4 1.90586 -0.00030 -0.00052 0.00097 0.00044 1.90630 A5 1.93675 0.00025 0.00045 -0.00083 -0.00038 1.93637 A6 1.92605 0.00037 0.00023 0.00131 0.00154 1.92759 A7 1.91498 0.00006 0.00092 -0.00073 0.00019 1.91517 A8 1.91652 -0.00029 -0.00038 0.00154 0.00116 1.91768 A9 1.78438 0.00055 0.00043 0.00267 0.00310 1.78748 A10 1.93209 0.00046 0.00043 -0.00048 -0.00005 1.93204 A11 1.97144 -0.00016 -0.00094 0.00266 0.00171 1.97315 A12 1.93891 -0.00063 -0.00045 -0.00537 -0.00582 1.93309 A13 1.90432 -0.00062 -0.00107 -0.00318 -0.00424 1.90007 A14 1.87532 0.00095 0.00100 0.00529 0.00630 1.88162 A15 2.00725 -0.00045 0.00050 -0.00358 -0.00308 2.00417 A16 1.87252 -0.00025 -0.00051 -0.00050 -0.00101 1.87150 A17 1.88799 0.00062 -0.00061 0.00354 0.00291 1.89091 A18 1.91214 -0.00026 0.00061 -0.00147 -0.00085 1.91129 A19 1.91671 0.00045 0.00022 -0.00327 -0.00305 1.91366 A20 1.97636 -0.00059 0.00095 -0.00193 -0.00104 1.97531 A21 1.96250 -0.00023 -0.00012 0.00394 0.00377 1.96627 A22 1.91103 -0.00032 -0.00013 -0.00383 -0.00393 1.90709 A23 1.88725 -0.00102 -0.00096 -0.00956 -0.01049 1.87675 A24 1.80545 0.00171 -0.00008 0.01489 0.01480 1.82025 A25 1.91252 0.00042 0.00039 0.00061 0.00101 1.91353 A26 1.92897 -0.00024 0.00048 -0.00383 -0.00335 1.92562 A27 1.93020 0.00037 0.00033 0.00070 0.00103 1.93123 A28 1.89913 -0.00014 -0.00026 0.00006 -0.00020 1.89893 A29 1.89484 -0.00033 -0.00046 0.00084 0.00037 1.89521 A30 1.89755 -0.00009 -0.00052 0.00169 0.00117 1.89872 A31 1.91380 0.00017 0.00030 -0.00043 -0.00013 1.91367 A32 1.93008 -0.00048 0.00068 -0.00634 -0.00566 1.92442 A33 1.92616 0.00057 0.00027 0.00249 0.00277 1.92893 A34 1.89274 0.00000 -0.00030 0.00022 -0.00009 1.89265 A35 1.89765 -0.00023 -0.00061 0.00269 0.00207 1.89972 A36 1.90278 -0.00005 -0.00038 0.00148 0.00110 1.90388 A37 1.92418 0.00202 0.00083 0.00335 0.00419 1.92837 A38 1.78544 0.00373 0.00102 0.01597 0.01700 1.80243 D1 1.12332 0.00005 -0.00015 0.00252 0.00237 1.12569 D2 -1.00400 -0.00037 -0.00104 0.00259 0.00156 -1.00244 D3 -3.06352 0.00019 -0.00058 0.00670 0.00612 -3.05740 D4 -0.96495 0.00015 -0.00039 0.00503 0.00464 -0.96031 D5 -3.09227 -0.00028 -0.00129 0.00511 0.00382 -3.08844 D6 1.13140 0.00028 -0.00083 0.00921 0.00838 1.13978 D7 -3.07999 0.00011 -0.00018 0.00348 0.00329 -3.07669 D8 1.07588 -0.00031 -0.00108 0.00355 0.00248 1.07836 D9 -0.98364 0.00025 -0.00062 0.00766 0.00704 -0.97660 D10 -2.83978 -0.00013 0.00020 -0.09984 -0.09964 -2.93942 D11 -0.81500 -0.00024 -0.00042 -0.09923 -0.09965 -0.91465 D12 1.31889 -0.00015 0.00146 -0.09955 -0.09808 1.22081 D13 -0.72180 -0.00015 0.00063 -0.09872 -0.09809 -0.81989 D14 1.30299 -0.00026 0.00000 -0.09811 -0.09810 1.20488 D15 -2.84631 -0.00017 0.00189 -0.09842 -0.09653 -2.94284 D16 1.46505 -0.00075 -0.00035 -0.10419 -0.10454 1.36051 D17 -2.79334 -0.00086 -0.00098 -0.10358 -0.10456 -2.89791 D18 -0.65945 -0.00077 0.00091 -0.10389 -0.10299 -0.76244 D19 -3.03166 -0.00011 0.00042 -0.00166 -0.00124 -3.03290 D20 1.16516 0.00007 0.00017 0.00229 0.00247 1.16763 D21 -0.94168 0.00007 0.00002 0.00295 0.00298 -0.93870 D22 1.13445 -0.00029 -0.00077 -0.00145 -0.00221 1.13224 D23 -0.95191 -0.00011 -0.00102 0.00251 0.00149 -0.95042 D24 -3.05875 -0.00011 -0.00117 0.00316 0.00200 -3.05675 D25 -1.07064 0.00005 0.00048 -0.00052 -0.00004 -1.07069 D26 3.12618 0.00023 0.00023 0.00343 0.00366 3.12984 D27 1.01934 0.00023 0.00008 0.00409 0.00417 1.02351 D28 -0.26015 -0.00059 -0.00690 -0.04879 -0.05569 -0.31585 D29 -2.40231 -0.00009 -0.00758 -0.04004 -0.04762 -2.44993 D30 1.84207 -0.00172 -0.00805 -0.06056 -0.06860 1.77347 D31 -2.39348 0.00005 -0.00539 -0.04491 -0.05030 -2.44378 D32 1.74755 0.00055 -0.00607 -0.03616 -0.04223 1.70532 D33 -0.29126 -0.00108 -0.00654 -0.05668 -0.06321 -0.35447 D34 1.85378 0.00015 -0.00477 -0.04550 -0.05026 1.80351 D35 -0.28838 0.00065 -0.00545 -0.03675 -0.04220 -0.33057 D36 -2.32719 -0.00099 -0.00591 -0.05726 -0.06317 -2.39036 D37 1.14171 -0.00025 0.00046 -0.01067 -0.01022 1.13149 D38 -0.95105 -0.00019 0.00023 -0.00874 -0.00852 -0.95958 D39 -3.05326 -0.00016 0.00034 -0.00880 -0.00847 -3.06173 D40 -1.00359 -0.00018 -0.00041 -0.00225 -0.00266 -1.00625 D41 -3.09635 -0.00012 -0.00064 -0.00032 -0.00096 -3.09732 D42 1.08463 -0.00009 -0.00052 -0.00039 -0.00091 1.08371 D43 -3.01230 0.00026 0.00079 0.00284 0.00364 -3.00866 D44 1.17812 0.00032 0.00056 0.00477 0.00534 1.18346 D45 -0.92408 0.00035 0.00067 0.00470 0.00539 -0.91869 D46 -0.80007 -0.00115 -0.00077 -0.08614 -0.08688 -0.88695 D47 1.31906 -0.00143 -0.00123 -0.09427 -0.09547 1.22358 D48 -2.93850 -0.00141 -0.00181 -0.09552 -0.09739 -3.03589 D49 -1.10607 -0.00104 -0.00860 -0.08404 -0.09264 -1.19871 Item Value Threshold Converged? Maximum Force 0.003731 0.000450 NO RMS Force 0.000751 0.000300 NO Maximum Displacement 0.507511 0.001800 NO RMS Displacement 0.110611 0.001200 NO Predicted change in Energy=-7.140675D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.770602 1.178207 -0.856914 2 1 0 2.000049 2.020902 -0.209788 3 1 0 0.982931 1.460827 -1.549269 4 1 0 2.658401 0.904367 -1.418107 5 6 0 1.318241 0.003791 0.047433 6 6 0 0.007000 0.375156 0.764829 7 1 0 -0.188677 -0.359219 1.541833 8 1 0 0.157319 1.334403 1.258079 9 6 0 -1.215060 0.454062 -0.138057 10 1 0 -0.896572 0.546579 -1.181071 11 6 0 -2.136250 1.602908 0.206218 12 1 0 -1.625337 2.546596 0.029639 13 1 0 -2.427944 1.552757 1.252538 14 1 0 -3.031532 1.573548 -0.408391 15 6 0 2.411300 -0.322780 1.057989 16 1 0 2.138238 -1.214590 1.616267 17 1 0 2.532844 0.499184 1.760368 18 1 0 3.356672 -0.500864 0.552384 19 8 0 1.167397 -1.015256 -0.848413 20 8 0 -2.043659 -0.702081 -0.043044 21 8 0 -1.274566 -1.876843 -0.206899 22 1 0 -1.013350 -1.842418 -1.131160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086993 0.000000 3 H 1.086119 1.772688 0.000000 4 H 1.085410 1.772037 1.770325 0.000000 5 C 1.549751 2.144705 2.187428 2.180568 0.000000 6 C 2.526901 2.762355 2.736086 3.474939 1.540104 7 H 3.457809 3.677455 3.773612 4.296947 2.153093 8 H 2.664634 2.453889 2.928962 3.688132 2.141011 9 C 3.155205 3.577298 2.799331 4.104266 2.579683 10 H 2.760045 3.392262 2.122251 3.580787 2.590220 11 C 4.071131 4.178127 3.582067 5.110290 3.809973 12 H 3.767076 3.671118 3.236496 4.810748 3.889836 13 H 4.713582 4.686649 4.415047 5.781320 4.229122 14 H 4.839210 5.055332 4.174952 5.817446 4.646767 15 C 2.516011 2.696152 3.466884 2.774527 1.524024 16 H 3.460818 3.717792 4.302698 3.737375 2.148974 17 H 2.809314 2.545782 3.778979 3.206656 2.157503 18 H 2.705738 2.963213 3.728246 2.518946 2.159826 19 O 2.274909 3.212384 2.579963 2.496517 1.365193 20 O 4.329717 4.877911 4.013369 5.155661 3.436396 21 O 4.362212 5.090730 4.247150 4.966929 3.213116 22 H 4.117011 4.985454 3.882188 4.594445 3.199045 6 7 8 9 10 6 C 0.000000 7 H 1.086891 0.000000 8 H 1.089058 1.751738 0.000000 9 C 1.521467 2.130005 2.146536 0.000000 10 H 2.152291 2.955638 2.771426 1.094473 0.000000 11 C 2.532379 3.070318 2.537511 1.512271 2.139440 12 H 2.814282 3.576938 2.481197 2.138959 2.448875 13 H 2.748374 2.958658 2.594473 2.147551 3.046300 14 H 3.470630 3.952314 3.605979 2.150791 2.491938 15 C 2.520658 2.644866 2.804768 3.896729 4.087933 16 H 2.791848 2.480269 3.248031 4.136020 4.487415 17 H 2.717787 2.862043 2.567685 4.201528 4.518319 18 H 3.468838 3.683554 3.755272 4.721157 4.710848 19 O 2.425348 2.825349 3.313376 2.887837 2.609589 20 O 2.453223 2.463807 3.268714 1.425577 2.042073 21 O 2.767338 2.557420 3.809009 2.332680 2.639102 22 H 3.090877 3.166206 4.143805 2.510132 2.392370 11 12 13 14 15 11 C 0.000000 12 H 1.087547 0.000000 13 H 1.087376 1.768438 0.000000 14 H 1.086341 1.765242 1.767325 0.000000 15 C 5.011387 5.058188 5.193628 5.947332 0.000000 16 H 5.310158 5.552334 5.351684 6.212848 1.086996 17 H 5.043215 4.947503 5.096795 6.067953 1.087996 18 H 5.892187 5.863504 6.178135 6.784941 1.086774 19 O 4.345240 4.610545 4.892357 4.952426 2.379325 20 O 2.320276 3.276306 2.628784 2.507560 4.604650 21 O 3.608577 4.443625 3.901588 3.877206 4.195314 22 H 3.862611 4.580986 4.382957 4.032900 4.339343 16 17 18 19 20 16 H 0.000000 17 H 1.764511 0.000000 18 H 1.768002 1.771444 0.000000 19 O 2.656486 3.311150 2.649482 0.000000 20 O 4.528161 5.063567 5.436782 3.325293 0.000000 21 O 3.925525 4.900205 4.890623 2.667780 1.413654 22 H 4.227888 5.139993 4.871466 2.349425 1.883057 21 22 21 O 0.000000 22 H 0.961082 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.735484 1.125484 -0.986008 2 1 0 1.974233 2.016668 -0.411255 3 1 0 0.929228 1.349690 -1.678349 4 1 0 2.611472 0.814278 -1.546286 5 6 0 1.313863 0.021521 0.016604 6 6 0 0.017620 0.439607 0.735546 7 1 0 -0.153751 -0.233977 1.571158 8 1 0 0.172678 1.434736 1.149939 9 6 0 -1.226460 0.442117 -0.140307 10 1 0 -0.933974 0.455996 -1.194883 11 6 0 -2.147579 1.608877 0.137495 12 1 0 -1.648117 2.539036 -0.123467 13 1 0 -2.413515 1.637641 1.191457 14 1 0 -3.057213 1.527406 -0.450779 15 6 0 2.433429 -0.220362 1.021947 16 1 0 2.180582 -1.068148 1.653523 17 1 0 2.565797 0.653799 1.656026 18 1 0 3.367601 -0.431504 0.508315 19 8 0 1.148993 -1.064164 -0.794481 20 8 0 -2.043898 -0.707899 0.063482 21 8 0 -1.270274 -1.887483 -0.028747 22 1 0 -1.031738 -1.922718 -0.959089 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2949221 1.1754914 0.9542733 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 510.8103128432 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 510.7957618756 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.99D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "42-mha-14-f08-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998787 0.047758 -0.006525 -0.010027 Ang= 5.64 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7542 S= 0.5021 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) = -462.008885222 A.U. after 20 cycles NFock= 20 Conv=0.55D-08 -V/T= 2.0056 = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7544, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000262374 0.000713910 0.000220886 2 1 0.000896698 0.001692648 0.000718337 3 1 0.000028804 0.000641207 -0.001147269 4 1 0.001335693 -0.000074290 -0.000899280 5 6 0.003937931 -0.000749545 0.000248110 6 6 -0.000595178 -0.000912876 -0.001659120 7 1 -0.000555166 -0.001595505 0.001380361 8 1 0.001006887 0.001063735 0.000818509 9 6 -0.001103521 -0.001799175 -0.001384619 10 1 0.000235185 0.000253526 -0.001519874 11 6 -0.000370561 -0.000024914 -0.000269105 12 1 0.000646156 0.001259293 -0.000052466 13 1 -0.000753139 0.000279021 0.001674674 14 1 -0.001482321 0.000166452 -0.000725618 15 6 -0.000560408 0.001728452 0.001926238 16 1 -0.000037510 -0.001422311 0.000887737 17 1 0.001282272 0.000943753 0.001897281 18 1 0.001278322 -0.000380032 -0.000575084 19 8 -0.001449198 -0.000501451 -0.004236117 20 8 -0.003502901 0.001432311 0.001172938 21 8 -0.001921711 -0.002509091 0.004742326 22 1 0.001946039 -0.000205118 -0.003218844 ------------------------------------------------------------------- Cartesian Forces: Max 0.004742326 RMS 0.001531161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006942014 RMS 0.001827849 Search for a local minimum. Step number 3 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 8.39D-04 DEPred=-7.14D-04 R=-1.17D+00 Trust test=-1.17D+00 RLast= 3.93D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.70665. Iteration 1 RMS(Cart)= 0.07748377 RMS(Int)= 0.00165198 Iteration 2 RMS(Cart)= 0.00278946 RMS(Int)= 0.00000293 Iteration 3 RMS(Cart)= 0.00000444 RMS(Int)= 0.00000247 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05412 0.00193 0.00343 0.00000 0.00343 2.05755 R2 2.05247 0.00088 0.00293 0.00000 0.00293 2.05540 R3 2.05113 0.00158 0.00313 0.00000 0.00313 2.05426 R4 2.92860 0.00348 0.00433 0.00000 0.00433 2.93293 R5 2.91037 0.00532 0.00613 0.00000 0.00613 2.91650 R6 2.87999 0.00396 0.00467 0.00000 0.00467 2.88466 R7 2.57984 0.00331 0.00755 0.00000 0.00755 2.58740 R8 2.05393 0.00216 0.00370 0.00000 0.00370 2.05762 R9 2.05802 0.00145 0.00321 0.00000 0.00321 2.06123 R10 2.87516 0.00476 0.00295 0.00000 0.00295 2.87811 R11 2.06825 0.00154 0.00178 0.00000 0.00178 2.07003 R12 2.85778 0.00261 0.00393 0.00000 0.00393 2.86171 R13 2.69395 0.00324 0.00934 0.00000 0.00934 2.70329 R14 2.05517 0.00141 0.00320 0.00000 0.00320 2.05837 R15 2.05484 0.00180 0.00328 0.00000 0.00328 2.05813 R16 2.05289 0.00163 0.00327 0.00000 0.00327 2.05616 R17 2.05413 0.00163 0.00330 0.00000 0.00330 2.05742 R18 2.05601 0.00208 0.00365 0.00000 0.00365 2.05967 R19 2.05370 0.00144 0.00314 0.00000 0.00314 2.05684 R20 2.67142 0.00209 0.01615 0.00000 0.01615 2.68757 R21 1.81618 0.00362 0.00649 0.00000 0.00649 1.82267 A1 1.90801 -0.00054 0.00081 0.00000 0.00081 1.90881 A2 1.90789 -0.00057 -0.00040 0.00000 -0.00040 1.90749 A3 1.87728 0.00061 0.00075 0.00000 0.00075 1.87802 A4 1.90630 -0.00073 -0.00031 0.00000 -0.00031 1.90599 A5 1.93637 0.00122 0.00027 0.00000 0.00027 1.93664 A6 1.92759 0.00001 -0.00109 0.00000 -0.00109 1.92650 A7 1.91517 0.00160 -0.00013 0.00000 -0.00013 1.91504 A8 1.91768 -0.00086 -0.00082 0.00000 -0.00082 1.91686 A9 1.78748 -0.00085 -0.00219 0.00000 -0.00219 1.78529 A10 1.93204 -0.00147 0.00004 0.00000 0.00004 1.93208 A11 1.97315 -0.00013 -0.00121 0.00000 -0.00121 1.97194 A12 1.93309 0.00178 0.00411 0.00000 0.00411 1.93720 A13 1.90007 -0.00006 0.00300 0.00000 0.00300 1.90307 A14 1.88162 -0.00454 -0.00445 0.00000 -0.00445 1.87717 A15 2.00417 0.00694 0.00218 0.00000 0.00218 2.00634 A16 1.87150 0.00106 0.00072 0.00000 0.00071 1.87222 A17 1.89091 -0.00365 -0.00206 0.00000 -0.00206 1.88885 A18 1.91129 -0.00002 0.00060 0.00000 0.00060 1.91189 A19 1.91366 -0.00063 0.00216 0.00000 0.00216 1.91582 A20 1.97531 0.00086 0.00074 0.00000 0.00075 1.97606 A21 1.96627 0.00110 -0.00266 0.00000 -0.00265 1.96362 A22 1.90709 -0.00005 0.00278 0.00000 0.00278 1.90987 A23 1.87675 0.00140 0.00742 0.00000 0.00741 1.88417 A24 1.82025 -0.00271 -0.01046 0.00000 -0.01045 1.80980 A25 1.91353 -0.00005 -0.00071 0.00000 -0.00071 1.91282 A26 1.92562 0.00055 0.00237 0.00000 0.00237 1.92799 A27 1.93123 0.00035 -0.00073 0.00000 -0.00073 1.93050 A28 1.89893 -0.00031 0.00014 0.00000 0.00014 1.89907 A29 1.89521 -0.00013 -0.00026 0.00000 -0.00026 1.89495 A30 1.89872 -0.00043 -0.00083 0.00000 -0.00083 1.89789 A31 1.91367 0.00015 0.00009 0.00000 0.00009 1.91376 A32 1.92442 0.00196 0.00400 0.00000 0.00400 1.92842 A33 1.92893 -0.00030 -0.00195 0.00000 -0.00195 1.92697 A34 1.89265 -0.00078 0.00006 0.00000 0.00006 1.89271 A35 1.89972 -0.00029 -0.00146 0.00000 -0.00146 1.89826 A36 1.90388 -0.00077 -0.00078 0.00000 -0.00078 1.90310 A37 1.92837 0.00470 -0.00296 0.00000 -0.00296 1.92541 A38 1.80243 0.00144 -0.01201 0.00000 -0.01201 1.79042 D1 1.12569 -0.00026 -0.00168 0.00000 -0.00168 1.12401 D2 -1.00244 0.00109 -0.00110 0.00000 -0.00110 -1.00354 D3 -3.05740 -0.00013 -0.00432 0.00000 -0.00432 -3.06172 D4 -0.96031 -0.00068 -0.00328 0.00000 -0.00328 -0.96359 D5 -3.08844 0.00067 -0.00270 0.00000 -0.00270 -3.09114 D6 1.13978 -0.00055 -0.00593 0.00000 -0.00593 1.13386 D7 -3.07669 -0.00058 -0.00233 0.00000 -0.00233 -3.07902 D8 1.07836 0.00078 -0.00175 0.00000 -0.00175 1.07661 D9 -0.97660 -0.00045 -0.00497 0.00000 -0.00497 -0.98157 D10 -2.93942 0.00168 0.07041 0.00000 0.07041 -2.86901 D11 -0.91465 0.00047 0.07042 0.00000 0.07042 -0.84423 D12 1.22081 0.00170 0.06931 0.00000 0.06931 1.29012 D13 -0.81989 0.00071 0.06931 0.00000 0.06931 -0.75058 D14 1.20488 -0.00051 0.06932 0.00000 0.06932 1.27421 D15 -2.94284 0.00073 0.06821 0.00000 0.06822 -2.87463 D16 1.36051 0.00182 0.07388 0.00000 0.07388 1.43438 D17 -2.89791 0.00060 0.07389 0.00000 0.07389 -2.82402 D18 -0.76244 0.00184 0.07278 0.00000 0.07278 -0.68966 D19 -3.03290 0.00059 0.00087 0.00000 0.00087 -3.03203 D20 1.16763 0.00025 -0.00174 0.00000 -0.00174 1.16588 D21 -0.93870 0.00013 -0.00210 0.00000 -0.00210 -0.94081 D22 1.13224 0.00011 0.00156 0.00000 0.00156 1.13380 D23 -0.95042 -0.00022 -0.00105 0.00000 -0.00105 -0.95148 D24 -3.05675 -0.00035 -0.00141 0.00000 -0.00141 -3.05817 D25 -1.07069 0.00006 0.00003 0.00000 0.00003 -1.07066 D26 3.12984 -0.00028 -0.00258 0.00000 -0.00258 3.12726 D27 1.02351 -0.00040 -0.00294 0.00000 -0.00294 1.02057 D28 -0.31585 0.00181 0.03935 0.00000 0.03935 -0.27649 D29 -2.44993 0.00175 0.03365 0.00000 0.03365 -2.41628 D30 1.77347 0.00387 0.04848 0.00000 0.04848 1.82194 D31 -2.44378 -0.00007 0.03554 0.00000 0.03554 -2.40824 D32 1.70532 -0.00014 0.02984 0.00000 0.02984 1.73516 D33 -0.35447 0.00198 0.04467 0.00000 0.04467 -0.30980 D34 1.80351 0.00072 0.03552 0.00000 0.03552 1.83903 D35 -0.33057 0.00065 0.02982 0.00000 0.02982 -0.30075 D36 -2.39036 0.00277 0.04464 0.00000 0.04464 -2.34572 D37 1.13149 -0.00015 0.00722 0.00000 0.00723 1.13871 D38 -0.95958 -0.00008 0.00602 0.00000 0.00602 -0.95355 D39 -3.06173 -0.00013 0.00599 0.00000 0.00599 -3.05574 D40 -1.00625 0.00010 0.00188 0.00000 0.00188 -1.00437 D41 -3.09732 0.00017 0.00068 0.00000 0.00068 -3.09664 D42 1.08371 0.00013 0.00065 0.00000 0.00065 1.08436 D43 -3.00866 -0.00012 -0.00257 0.00000 -0.00258 -3.01123 D44 1.18346 -0.00005 -0.00377 0.00000 -0.00378 1.17969 D45 -0.91869 -0.00009 -0.00381 0.00000 -0.00381 -0.92250 D46 -0.88695 0.00161 0.06139 0.00000 0.06139 -0.82557 D47 1.22358 0.00246 0.06747 0.00000 0.06746 1.29104 D48 -3.03589 0.00172 0.06882 0.00000 0.06884 -2.96705 D49 -1.19871 0.00122 0.06546 0.00000 0.06546 -1.13325 Item Value Threshold Converged? Maximum Force 0.006942 0.000450 NO RMS Force 0.001828 0.000300 NO Maximum Displacement 0.354899 0.001800 NO RMS Displacement 0.078047 0.001200 NO Predicted change in Energy=-1.563940D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.800095 1.243701 -0.818960 2 1 0 2.034979 2.047363 -0.122930 3 1 0 1.024936 1.576305 -1.505638 4 1 0 2.692124 0.986072 -1.384312 5 6 0 1.318302 0.026514 0.014805 6 6 0 0.002702 0.379996 0.740174 7 1 0 -0.179291 -0.354069 1.523511 8 1 0 0.144947 1.345309 1.227701 9 6 0 -1.228767 0.437436 -0.154142 10 1 0 -0.921817 0.491602 -1.204276 11 6 0 -2.143812 1.601412 0.163842 12 1 0 -1.632201 2.538205 -0.053236 13 1 0 -2.423219 1.589634 1.216440 14 1 0 -3.048598 1.552992 -0.438588 15 6 0 2.397004 -0.373433 1.018114 16 1 0 2.104375 -1.292303 1.523488 17 1 0 2.528026 0.406130 1.768488 18 1 0 3.344989 -0.540033 0.509922 19 8 0 1.157900 -0.938094 -0.943572 20 8 0 -2.071666 -0.708002 0.000394 21 8 0 -1.297334 -1.900191 -0.041401 22 1 0 -0.955628 -1.897308 -0.943356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088807 0.000000 3 H 1.087669 1.775940 0.000000 4 H 1.087065 1.774616 1.772741 0.000000 5 C 1.552042 2.148588 2.190813 2.183041 0.000000 6 C 2.531305 2.766805 2.742223 3.480483 1.543345 7 H 3.458036 3.657955 3.788436 4.300749 2.159589 8 H 2.634134 2.426789 2.880777 3.666030 2.141752 9 C 3.204069 3.639351 2.864043 4.145806 2.585530 10 H 2.850075 3.511743 2.248832 3.652051 2.592412 11 C 4.080228 4.212292 3.581726 5.114851 3.806409 12 H 3.747363 3.700539 3.177279 4.783374 3.875396 13 H 4.700947 4.677495 4.393137 5.770176 4.229215 14 H 4.873414 5.117303 4.211035 5.845654 4.648174 15 C 2.519179 2.700611 3.471797 2.776149 1.526494 16 H 3.465684 3.724095 4.309257 3.740554 2.152513 17 H 2.815367 2.552294 3.787939 3.209893 2.164011 18 H 2.708197 2.968374 3.731489 2.518601 2.161845 19 O 2.277756 3.218023 2.579884 2.500102 1.369191 20 O 4.412598 4.946896 4.132207 5.242232 3.468661 21 O 4.481375 5.166637 4.429779 5.103890 3.249139 22 H 4.180361 5.017694 4.037917 4.670590 3.128884 6 7 8 9 10 6 C 0.000000 7 H 1.088848 0.000000 8 H 1.090754 1.755141 0.000000 9 C 1.523029 2.131291 2.149608 0.000000 10 H 2.155940 2.950817 2.789500 1.095415 0.000000 11 C 2.536048 3.087385 2.536888 1.514351 2.143991 12 H 2.821396 3.600324 2.494405 2.141535 2.453186 13 H 2.752299 2.984542 2.579786 2.152387 3.052826 14 H 3.475029 3.964799 3.608098 2.153406 2.497203 15 C 2.525389 2.625471 2.840733 3.895884 4.086793 16 H 2.797712 2.468889 3.299067 4.112940 4.447566 17 H 2.726788 2.822673 2.617933 4.220306 4.554782 18 H 3.474241 3.671852 3.782855 4.723947 4.712576 19 O 2.430400 2.866298 3.309748 2.865566 2.537168 20 O 2.456424 2.454839 3.261248 1.430520 2.052421 21 O 2.738650 2.467683 3.771480 2.341348 2.685882 22 H 2.989779 3.011596 4.054542 2.479615 2.403354 11 12 13 14 15 11 C 0.000000 12 H 1.089243 0.000000 13 H 1.089114 1.771320 0.000000 14 H 1.088073 1.767857 1.769621 0.000000 15 C 5.024819 5.085266 5.208409 5.957153 0.000000 16 H 5.316889 5.578607 5.375774 6.204722 1.088741 17 H 5.082288 5.017162 5.120573 6.106161 1.089929 18 H 5.901906 5.879210 6.189254 6.793995 1.088434 19 O 4.310077 4.545550 4.886663 4.914788 2.387977 20 O 2.316314 3.276258 2.623259 2.501838 4.595292 21 O 3.608306 4.451026 3.876682 3.892191 4.135420 22 H 3.857293 4.574258 4.356295 4.066925 4.172493 16 17 18 19 20 16 H 0.000000 17 H 1.767536 0.000000 18 H 1.769845 1.773878 0.000000 19 O 2.666020 3.322567 2.656022 0.000000 20 O 4.483363 5.052189 5.443159 3.372553 0.000000 21 O 3.793419 4.819563 4.868793 2.787062 1.422200 22 H 3.976803 4.979534 4.738091 2.321011 1.884318 21 22 21 O 0.000000 22 H 0.964517 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.808133 1.227023 -0.830282 2 1 0 2.053617 2.029581 -0.136640 3 1 0 1.032424 1.565446 -1.513487 4 1 0 2.694965 0.960763 -1.399797 5 6 0 1.319942 0.015304 0.007714 6 6 0 0.011220 0.381363 0.739261 7 1 0 -0.173205 -0.349959 1.524593 8 1 0 0.164422 1.346082 1.224638 9 6 0 -1.224253 0.448347 -0.148848 10 1 0 -0.922209 0.498319 -1.200612 11 6 0 -2.127407 1.620769 0.172087 12 1 0 -1.608709 2.552721 -0.048972 13 1 0 -2.401524 1.612945 1.226112 14 1 0 -3.035650 1.579442 -0.425651 15 6 0 2.400205 -0.392676 1.006097 16 1 0 2.102107 -1.308219 1.514305 17 1 0 2.541898 0.386774 1.754648 18 1 0 3.344081 -0.568321 0.493323 19 8 0 1.146183 -0.949221 -0.948415 20 8 0 -2.076373 -0.689420 0.011665 21 8 0 -1.312760 -1.888425 -0.032327 22 1 0 -0.975656 -1.889827 -0.936015 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2868933 1.1662123 0.9448473 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 509.2570255122 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 = 509.2424448078 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.99D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Lowest energy guess from the checkpoint file: "42-mha-14-f08-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999902 0.013536 -0.001824 -0.003071 Ang= 1.60 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999378 -0.034238 0.004698 0.006960 Ang= -4.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 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) = -462.009912644 A.U. after 16 cycles NFock= 16 Conv=0.34D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7544, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000317892 0.000549180 -0.000522495 2 1 0.000220676 0.000526737 0.000162313 3 1 0.000062907 0.000363512 -0.000338203 4 1 0.000364931 0.000180232 -0.000376492 5 6 -0.000450930 -0.001351896 -0.000729353 6 6 0.000567263 0.000546769 0.000213267 7 1 0.000035059 -0.000377394 0.000156782 8 1 0.000091062 0.000119138 0.000769596 9 6 -0.003178824 -0.001195905 0.001172706 10 1 0.000129357 -0.000336259 -0.000873744 11 6 0.000016609 0.000944635 -0.000826109 12 1 0.000037213 0.000524484 0.000030458 13 1 -0.000166696 0.000073167 0.000469745 14 1 -0.000531734 0.000231145 -0.000177386 15 6 0.000664247 -0.000055434 0.000355003 16 1 0.000055487 -0.000342030 0.000300832 17 1 0.000200125 0.000205184 0.000455036 18 1 0.000511739 -0.000152841 0.000033889 19 8 -0.000113021 -0.000009113 0.000237794 20 8 0.001952113 -0.000741561 0.000708652 21 8 -0.001933414 0.001808856 -0.000440577 22 1 0.001147938 -0.001510604 -0.000781711 ------------------------------------------------------------------- Cartesian Forces: Max 0.003178824 RMS 0.000774394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003112543 RMS 0.000646561 Search for a local minimum. Step number 4 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00235 0.00248 0.00406 0.00467 Eigenvalues --- 0.00742 0.02152 0.03349 0.04078 0.04477 Eigenvalues --- 0.04731 0.05210 0.05504 0.05531 0.05638 Eigenvalues --- 0.05655 0.05743 0.05852 0.06026 0.07527 Eigenvalues --- 0.07614 0.08637 0.13040 0.14942 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16032 0.16132 0.16632 0.17638 Eigenvalues --- 0.18135 0.19844 0.23157 0.24682 0.26415 Eigenvalues --- 0.27340 0.28634 0.29268 0.30363 0.33422 Eigenvalues --- 0.33994 0.34067 0.34139 0.34163 0.34183 Eigenvalues --- 0.34226 0.34240 0.34252 0.34387 0.34412 Eigenvalues --- 0.34798 0.35616 0.38833 0.48377 0.51900 RFO step: Lambda=-3.12311801D-04 EMin= 2.29962146D-03 Quartic linear search produced a step of 0.01079. Iteration 1 RMS(Cart)= 0.03450919 RMS(Int)= 0.00047943 Iteration 2 RMS(Cart)= 0.00071271 RMS(Int)= 0.00000834 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000834 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05755 0.00054 -0.00002 0.00058 0.00056 2.05811 R2 2.05540 0.00028 -0.00001 -0.00005 -0.00007 2.05533 R3 2.05426 0.00045 -0.00001 0.00039 0.00038 2.05463 R4 2.93293 0.00215 -0.00002 0.00671 0.00669 2.93963 R5 2.91650 0.00178 -0.00003 0.00473 0.00471 2.92120 R6 2.88466 0.00185 -0.00002 0.00499 0.00497 2.88963 R7 2.58740 -0.00015 -0.00003 -0.00241 -0.00245 2.58495 R8 2.05762 0.00036 -0.00002 -0.00001 -0.00002 2.05760 R9 2.06123 0.00046 -0.00001 0.00040 0.00039 2.06162 R10 2.87811 0.00246 -0.00001 0.00747 0.00746 2.88557 R11 2.07003 0.00086 -0.00001 0.00196 0.00195 2.07198 R12 2.86171 0.00165 -0.00002 0.00425 0.00423 2.86594 R13 2.70329 -0.00039 -0.00004 -0.00357 -0.00361 2.69968 R14 2.05837 0.00046 -0.00001 0.00040 0.00039 2.05876 R15 2.05813 0.00050 -0.00001 0.00048 0.00047 2.05860 R16 2.05616 0.00053 -0.00001 0.00058 0.00056 2.05672 R17 2.05742 0.00041 -0.00001 0.00025 0.00023 2.05765 R18 2.05967 0.00048 -0.00002 0.00035 0.00034 2.06001 R19 2.05684 0.00045 -0.00001 0.00039 0.00038 2.05722 R20 2.68757 -0.00064 -0.00007 -0.00622 -0.00629 2.68127 R21 1.82267 0.00114 -0.00003 0.00029 0.00026 1.82294 A1 1.90881 -0.00031 0.00000 -0.00186 -0.00187 1.90694 A2 1.90749 -0.00028 0.00000 -0.00197 -0.00197 1.90552 A3 1.87802 0.00020 0.00000 0.00095 0.00095 1.87897 A4 1.90599 -0.00041 0.00000 -0.00228 -0.00228 1.90371 A5 1.93664 0.00049 0.00000 0.00308 0.00308 1.93972 A6 1.92650 0.00031 0.00000 0.00202 0.00203 1.92853 A7 1.91504 0.00039 0.00000 0.00273 0.00273 1.91776 A8 1.91686 -0.00040 0.00000 -0.00201 -0.00200 1.91486 A9 1.78529 0.00011 0.00001 0.00212 0.00213 1.78742 A10 1.93208 0.00000 0.00000 -0.00065 -0.00065 1.93143 A11 1.97194 -0.00020 0.00001 -0.00068 -0.00068 1.97127 A12 1.93720 0.00010 -0.00002 -0.00132 -0.00134 1.93586 A13 1.90307 -0.00032 -0.00001 -0.00383 -0.00384 1.89923 A14 1.87717 -0.00037 0.00002 0.00116 0.00116 1.87833 A15 2.00634 0.00102 -0.00001 0.00512 0.00509 2.01144 A16 1.87222 0.00003 0.00000 -0.00348 -0.00348 1.86874 A17 1.88885 -0.00041 0.00001 -0.00285 -0.00283 1.88602 A18 1.91189 0.00001 0.00000 0.00330 0.00328 1.91517 A19 1.91582 0.00005 -0.00001 -0.00285 -0.00286 1.91296 A20 1.97606 0.00006 0.00000 0.00215 0.00211 1.97817 A21 1.96362 -0.00010 0.00001 0.00298 0.00294 1.96656 A22 1.90987 -0.00028 -0.00001 -0.00469 -0.00469 1.90518 A23 1.88417 -0.00027 -0.00003 -0.00657 -0.00659 1.87758 A24 1.80980 0.00053 0.00005 0.00891 0.00893 1.81873 A25 1.91282 0.00027 0.00000 0.00186 0.00186 1.91468 A26 1.92799 -0.00001 -0.00001 -0.00099 -0.00100 1.92699 A27 1.93050 0.00037 0.00000 0.00266 0.00266 1.93316 A28 1.89907 -0.00019 0.00000 -0.00161 -0.00161 1.89746 A29 1.89495 -0.00027 0.00000 -0.00106 -0.00106 1.89388 A30 1.89789 -0.00019 0.00000 -0.00095 -0.00094 1.89695 A31 1.91376 0.00016 0.00000 0.00080 0.00079 1.91456 A32 1.92842 0.00023 -0.00002 0.00034 0.00033 1.92875 A33 1.92697 0.00032 0.00001 0.00260 0.00261 1.92958 A34 1.89271 -0.00023 0.00000 -0.00166 -0.00166 1.89105 A35 1.89826 -0.00025 0.00001 -0.00116 -0.00115 1.89711 A36 1.90310 -0.00026 0.00000 -0.00104 -0.00104 1.90206 A37 1.92541 0.00225 0.00001 0.00969 0.00971 1.93512 A38 1.79042 0.00311 0.00005 0.02214 0.02219 1.81262 D1 1.12401 0.00003 0.00001 0.00383 0.00383 1.12785 D2 -1.00354 0.00003 0.00000 0.00416 0.00417 -0.99937 D3 -3.06172 0.00004 0.00002 0.00545 0.00547 -3.05625 D4 -0.96359 0.00000 0.00001 0.00371 0.00372 -0.95987 D5 -3.09114 0.00000 0.00001 0.00405 0.00406 -3.08709 D6 1.13386 0.00001 0.00003 0.00533 0.00536 1.13922 D7 -3.07902 -0.00002 0.00001 0.00316 0.00317 -3.07585 D8 1.07661 -0.00002 0.00001 0.00350 0.00351 1.08012 D9 -0.98157 -0.00001 0.00002 0.00479 0.00481 -0.97676 D10 -2.86901 0.00027 -0.00032 -0.00347 -0.00379 -2.87280 D11 -0.84423 -0.00006 -0.00032 -0.00894 -0.00925 -0.85348 D12 1.29012 0.00034 -0.00031 -0.00039 -0.00069 1.28943 D13 -0.75058 0.00003 -0.00031 -0.00460 -0.00491 -0.75548 D14 1.27421 -0.00030 -0.00031 -0.01006 -0.01038 1.26383 D15 -2.87463 0.00010 -0.00031 -0.00151 -0.00182 -2.87644 D16 1.43438 0.00001 -0.00033 -0.00737 -0.00770 1.42668 D17 -2.82402 -0.00033 -0.00033 -0.01284 -0.01317 -2.83719 D18 -0.68966 0.00008 -0.00033 -0.00429 -0.00461 -0.69428 D19 -3.03203 0.00008 0.00000 0.00071 0.00071 -3.03132 D20 1.16588 0.00012 0.00001 0.00204 0.00205 1.16794 D21 -0.94081 0.00008 0.00001 0.00141 0.00142 -0.93938 D22 1.13380 -0.00015 -0.00001 -0.00095 -0.00096 1.13284 D23 -0.95148 -0.00011 0.00000 0.00038 0.00038 -0.95109 D24 -3.05817 -0.00015 0.00001 -0.00025 -0.00025 -3.05841 D25 -1.07066 0.00004 0.00000 0.00141 0.00141 -1.06925 D26 3.12726 0.00008 0.00001 0.00274 0.00276 3.13001 D27 1.02057 0.00004 0.00001 0.00211 0.00213 1.02269 D28 -0.27649 0.00010 -0.00018 0.04462 0.04444 -0.23206 D29 -2.41628 0.00038 -0.00015 0.05129 0.05113 -2.36515 D30 1.82194 -0.00027 -0.00022 0.03629 0.03606 1.85801 D31 -2.40824 0.00013 -0.00016 0.04826 0.04810 -2.36014 D32 1.73516 0.00041 -0.00013 0.05493 0.05480 1.78996 D33 -0.30980 -0.00024 -0.00020 0.03993 0.03973 -0.27007 D34 1.83903 0.00033 -0.00016 0.05221 0.05205 1.89109 D35 -0.30075 0.00061 -0.00013 0.05888 0.05875 -0.24200 D36 -2.34572 -0.00005 -0.00020 0.04388 0.04368 -2.30204 D37 1.13871 -0.00018 -0.00003 -0.00977 -0.00981 1.12890 D38 -0.95355 -0.00011 -0.00003 -0.00834 -0.00837 -0.96192 D39 -3.05574 -0.00011 -0.00003 -0.00824 -0.00827 -3.06401 D40 -1.00437 -0.00008 -0.00001 -0.00412 -0.00414 -1.00851 D41 -3.09664 -0.00001 0.00000 -0.00269 -0.00270 -3.09933 D42 1.08436 -0.00001 0.00000 -0.00259 -0.00260 1.08176 D43 -3.01123 0.00008 0.00001 0.00095 0.00098 -3.01026 D44 1.17969 0.00015 0.00002 0.00239 0.00242 1.18211 D45 -0.92250 0.00015 0.00002 0.00249 0.00252 -0.91998 D46 -0.82557 -0.00005 -0.00028 -0.03122 -0.03148 -0.85705 D47 1.29104 -0.00024 -0.00030 -0.03739 -0.03769 1.25335 D48 -2.96705 -0.00041 -0.00031 -0.04127 -0.04160 -3.00865 D49 -1.13325 -0.00016 -0.00029 -0.03582 -0.03612 -1.16936 Item Value Threshold Converged? Maximum Force 0.003113 0.000450 NO RMS Force 0.000647 0.000300 NO Maximum Displacement 0.183047 0.001800 NO RMS Displacement 0.034677 0.001200 NO Predicted change in Energy=-1.606975D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.799157 1.266936 -0.807862 2 1 0 2.029834 2.064946 -0.103510 3 1 0 1.022016 1.604059 -1.490026 4 1 0 2.692416 1.024982 -1.378555 5 6 0 1.327434 0.033574 0.014413 6 6 0 0.005753 0.363302 0.745197 7 1 0 -0.165843 -0.386335 1.516015 8 1 0 0.138737 1.319847 1.252674 9 6 0 -1.233896 0.419742 -0.144600 10 1 0 -0.929938 0.445447 -1.197758 11 6 0 -2.127512 1.610448 0.144737 12 1 0 -1.598531 2.532880 -0.092326 13 1 0 -2.407242 1.628552 1.197415 14 1 0 -3.033897 1.567654 -0.456249 15 6 0 2.412631 -0.364685 1.015394 16 1 0 2.131443 -1.292087 1.511863 17 1 0 2.533926 0.407973 1.774751 18 1 0 3.364035 -0.515010 0.508088 19 8 0 1.178453 -0.923938 -0.951049 20 8 0 -2.089190 -0.711132 0.030111 21 8 0 -1.349249 -1.919889 -0.037588 22 1 0 -1.052492 -1.958028 -0.954671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089103 0.000000 3 H 1.087634 1.774976 0.000000 4 H 1.087264 1.773776 1.771437 0.000000 5 C 1.555584 2.152614 2.196142 2.187791 0.000000 6 C 2.538670 2.777192 2.751089 3.488022 1.545835 7 H 3.463370 3.667784 3.795914 4.305810 2.158937 8 H 2.646810 2.443492 2.895404 3.678531 2.144945 9 C 3.218239 3.655177 2.881305 4.159914 2.595153 10 H 2.876599 3.546887 2.288652 3.672873 2.595135 11 C 4.055141 4.189477 3.548523 5.088702 3.800022 12 H 3.695794 3.658431 3.111839 4.726560 3.849571 13 H 4.673938 4.644404 4.356920 5.745122 4.229805 14 H 4.855150 5.100303 4.185744 5.825444 4.647164 15 C 2.522459 2.702145 3.476620 2.782166 1.529126 16 H 3.469889 3.726852 4.316228 3.746734 2.155496 17 H 2.819147 2.554904 3.791472 3.217011 2.166700 18 H 2.712176 2.968218 3.737374 2.526277 2.166196 19 O 2.281601 3.221273 2.589544 2.504623 1.367896 20 O 4.442319 4.968986 4.165397 5.278465 3.496878 21 O 4.545507 5.225080 4.488951 5.177404 3.314114 22 H 4.307418 5.139020 4.156760 4.806492 3.251099 6 7 8 9 10 6 C 0.000000 7 H 1.088835 0.000000 8 H 1.090961 1.753047 0.000000 9 C 1.526975 2.132636 2.155617 0.000000 10 H 2.158087 2.939433 2.812696 1.096446 0.000000 11 C 2.542980 3.117000 2.539263 1.516590 2.143293 12 H 2.825286 3.627833 2.509696 2.145005 2.454867 13 H 2.761866 3.030700 2.565221 2.153827 3.052707 14 H 3.483305 3.991695 3.612123 2.157506 2.497165 15 C 2.529037 2.626713 2.839813 3.906158 4.089880 16 H 2.801186 2.469398 3.295490 4.123073 4.442198 17 H 2.730134 2.826062 2.615532 4.228537 4.564599 18 H 3.479326 3.673216 3.784661 4.737165 4.719173 19 O 2.430938 2.860516 3.312397 2.876676 2.526142 20 O 2.460599 2.452074 3.253182 1.428610 2.046755 21 O 2.767986 2.483127 3.791407 2.344916 2.667702 22 H 3.065617 3.059518 4.127452 2.518514 2.418844 11 12 13 14 15 11 C 0.000000 12 H 1.089449 0.000000 13 H 1.089362 1.770665 0.000000 14 H 1.088370 1.767590 1.769466 0.000000 15 C 5.027135 5.070734 5.218936 5.963584 0.000000 16 H 5.332207 5.578216 5.406354 6.223530 1.088863 17 H 5.082509 5.007835 5.122330 6.109245 1.090108 18 H 5.899719 5.854673 6.194971 6.797130 1.088636 19 O 4.307350 4.516485 4.897787 4.919020 2.388065 20 O 2.324724 3.283192 2.633985 2.514336 4.621385 21 O 3.619698 4.460077 3.903334 3.895674 4.204661 22 H 3.885665 4.605438 4.396633 4.074903 4.292665 16 17 18 19 20 16 H 0.000000 17 H 1.766722 0.000000 18 H 1.769377 1.773531 0.000000 19 O 2.666394 3.322842 2.659524 0.000000 20 O 4.510747 5.066495 5.477645 3.418400 0.000000 21 O 3.861367 4.876737 4.948383 2.866289 1.418869 22 H 4.082243 5.090196 4.871106 2.458958 1.897180 21 22 21 O 0.000000 22 H 0.964656 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.831455 1.224328 -0.812198 2 1 0 2.087066 2.011017 -0.103729 3 1 0 1.059969 1.586741 -1.487781 4 1 0 2.714901 0.962631 -1.389416 5 6 0 1.331384 -0.001699 0.004274 6 6 0 0.022865 0.358039 0.744526 7 1 0 -0.164565 -0.392083 1.511174 8 1 0 0.184001 1.307166 1.257739 9 6 0 -1.219546 0.453628 -0.138046 10 1 0 -0.920607 0.478522 -1.192659 11 6 0 -2.079544 1.665676 0.164261 12 1 0 -1.527420 2.575314 -0.069443 13 1 0 -2.353098 1.683933 1.218559 14 1 0 -2.989927 1.651196 -0.432013 15 6 0 2.410875 -0.435635 0.996557 16 1 0 2.107698 -1.358636 1.488263 17 1 0 2.556761 0.328242 1.760457 18 1 0 3.355226 -0.607726 0.483025 19 8 0 1.151799 -0.948196 -0.966824 20 8 0 -2.103752 -0.655251 0.033689 21 8 0 -1.396676 -1.882786 -0.046267 22 1 0 -1.105915 -1.922463 -0.965204 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2710141 1.1528697 0.9330960 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 507.4626966839 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 = 507.4481370806 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 2.04D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "42-mha-14-f08-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 -0.004078 -0.000730 0.008979 Ang= -1.13 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 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) = -462.010006750 A.U. after 17 cycles NFock= 17 Conv=0.99D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7544, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026563 0.000034085 0.000137521 2 1 0.000034936 0.000258003 0.000283756 3 1 -0.000371407 0.000002310 -0.000224780 4 1 0.000262248 -0.000170468 -0.000131928 5 6 -0.000373266 -0.000515798 -0.000723787 6 6 0.000119841 0.000112219 -0.000032445 7 1 0.000048584 -0.000625065 0.000131426 8 1 -0.000001844 0.000140313 0.000500097 9 6 0.000493415 -0.000503206 -0.001453028 10 1 0.000485547 -0.000026087 -0.000278278 11 6 -0.000210256 -0.000697073 0.000018408 12 1 0.000374701 0.000025429 0.000017495 13 1 -0.000250686 0.000182065 0.000416376 14 1 -0.000253250 -0.000009988 -0.000185742 15 6 0.000115974 0.000351424 0.000247524 16 1 -0.000071249 -0.000305699 0.000141368 17 1 0.000105762 0.000237990 0.000321279 18 1 0.000210410 -0.000030952 -0.000211798 19 8 -0.000486750 -0.000139150 0.000140600 20 8 -0.000870503 0.000083937 0.000287914 21 8 0.000816652 0.000540771 0.001611525 22 1 -0.000152293 0.001054941 -0.001013504 ------------------------------------------------------------------- Cartesian Forces: Max 0.001611525 RMS 0.000452153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004385431 RMS 0.000573741 Search for a local minimum. Step number 5 out of a maximum of 118 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 3 2 4 5 DE= -9.41D-05 DEPred=-1.61D-04 R= 5.86D-01 TightC=F SS= 1.41D+00 RLast= 1.68D-01 DXNew= 4.2426D-01 5.0545D-01 Trust test= 5.86D-01 RLast= 1.68D-01 DXMaxT set to 4.24D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00197 0.00231 0.00235 0.00404 0.00560 Eigenvalues --- 0.00718 0.01976 0.03304 0.04159 0.04469 Eigenvalues --- 0.04744 0.05368 0.05482 0.05517 0.05628 Eigenvalues --- 0.05685 0.05724 0.05840 0.05995 0.07530 Eigenvalues --- 0.07694 0.08674 0.13087 0.15520 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16012 0.16032 0.16442 0.17308 0.17713 Eigenvalues --- 0.18185 0.20217 0.24046 0.26127 0.27146 Eigenvalues --- 0.28186 0.28630 0.29706 0.31891 0.33712 Eigenvalues --- 0.33993 0.34067 0.34145 0.34163 0.34195 Eigenvalues --- 0.34226 0.34245 0.34256 0.34391 0.34411 Eigenvalues --- 0.35079 0.38507 0.41164 0.48576 0.52261 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-6.01969278D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.73185 0.26815 Iteration 1 RMS(Cart)= 0.02152308 RMS(Int)= 0.00015569 Iteration 2 RMS(Cart)= 0.00024384 RMS(Int)= 0.00000346 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05811 0.00038 -0.00015 0.00103 0.00088 2.05899 R2 2.05533 0.00041 0.00002 0.00069 0.00071 2.05604 R3 2.05463 0.00032 -0.00010 0.00080 0.00069 2.05533 R4 2.93963 0.00003 -0.00179 0.00370 0.00191 2.94154 R5 2.92120 -0.00044 -0.00126 0.00143 0.00017 2.92138 R6 2.88963 0.00052 -0.00133 0.00404 0.00270 2.89233 R7 2.58495 0.00005 0.00066 -0.00155 -0.00089 2.58406 R8 2.05760 0.00052 0.00001 0.00103 0.00104 2.05864 R9 2.06162 0.00036 -0.00010 0.00087 0.00076 2.06238 R10 2.88557 0.00001 -0.00200 0.00419 0.00219 2.88776 R11 2.07198 0.00040 -0.00052 0.00194 0.00142 2.07340 R12 2.86594 -0.00014 -0.00113 0.00186 0.00072 2.86666 R13 2.69968 -0.00110 0.00097 -0.00444 -0.00347 2.69621 R14 2.05876 0.00020 -0.00010 0.00052 0.00042 2.05918 R15 2.05860 0.00047 -0.00013 0.00118 0.00105 2.05965 R16 2.05672 0.00031 -0.00015 0.00087 0.00072 2.05744 R17 2.05765 0.00034 -0.00006 0.00076 0.00070 2.05835 R18 2.06001 0.00040 -0.00009 0.00098 0.00089 2.06089 R19 2.05722 0.00029 -0.00010 0.00071 0.00061 2.05783 R20 2.68127 -0.00104 0.00169 -0.00637 -0.00469 2.67659 R21 1.82294 0.00088 -0.00007 0.00108 0.00101 1.82395 A1 1.90694 0.00010 0.00050 -0.00060 -0.00010 1.90684 A2 1.90552 0.00009 0.00053 -0.00063 -0.00010 1.90542 A3 1.87897 -0.00002 -0.00025 0.00056 0.00031 1.87928 A4 1.90371 0.00013 0.00061 -0.00093 -0.00032 1.90339 A5 1.93972 -0.00019 -0.00083 0.00095 0.00012 1.93985 A6 1.92853 -0.00011 -0.00054 0.00063 0.00009 1.92862 A7 1.91776 -0.00007 -0.00073 0.00047 -0.00026 1.91751 A8 1.91486 -0.00013 0.00054 -0.00141 -0.00087 1.91399 A9 1.78742 0.00017 -0.00057 0.00205 0.00148 1.78891 A10 1.93143 0.00016 0.00017 -0.00025 -0.00008 1.93135 A11 1.97127 -0.00031 0.00018 -0.00232 -0.00214 1.96913 A12 1.93586 0.00017 0.00036 0.00158 0.00194 1.93780 A13 1.89923 0.00007 0.00103 -0.00412 -0.00310 1.89613 A14 1.87833 0.00059 -0.00031 0.00338 0.00308 1.88140 A15 2.01144 -0.00124 -0.00137 -0.00097 -0.00234 2.00910 A16 1.86874 -0.00019 0.00093 -0.00136 -0.00042 1.86832 A17 1.88602 0.00049 0.00076 -0.00156 -0.00082 1.88520 A18 1.91517 0.00034 -0.00088 0.00452 0.00364 1.91882 A19 1.91296 -0.00024 0.00077 -0.00274 -0.00198 1.91098 A20 1.97817 0.00073 -0.00057 0.00316 0.00260 1.98078 A21 1.96656 -0.00090 -0.00079 -0.00399 -0.00477 1.96179 A22 1.90518 -0.00002 0.00126 0.00021 0.00146 1.90664 A23 1.87758 0.00044 0.00177 -0.00039 0.00136 1.87894 A24 1.81873 0.00002 -0.00239 0.00396 0.00157 1.82030 A25 1.91468 -0.00048 -0.00050 -0.00150 -0.00200 1.91268 A26 1.92699 0.00039 0.00027 0.00131 0.00158 1.92856 A27 1.93316 0.00003 -0.00071 0.00184 0.00112 1.93428 A28 1.89746 0.00000 0.00043 -0.00131 -0.00088 1.89657 A29 1.89388 0.00019 0.00028 0.00007 0.00036 1.89424 A30 1.89695 -0.00012 0.00025 -0.00047 -0.00022 1.89673 A31 1.91456 0.00001 -0.00021 0.00043 0.00021 1.91477 A32 1.92875 0.00016 -0.00009 0.00131 0.00122 1.92997 A33 1.92958 -0.00016 -0.00070 0.00051 -0.00019 1.92940 A34 1.89105 -0.00004 0.00044 -0.00091 -0.00046 1.89059 A35 1.89711 0.00003 0.00031 -0.00083 -0.00052 1.89659 A36 1.90206 0.00000 0.00028 -0.00058 -0.00030 1.90176 A37 1.93512 -0.00439 -0.00260 -0.00693 -0.00954 1.92558 A38 1.81262 -0.00214 -0.00595 0.00319 -0.00277 1.80985 D1 1.12785 0.00010 -0.00103 -0.00085 -0.00187 1.12597 D2 -0.99937 0.00003 -0.00112 0.00007 -0.00104 -1.00042 D3 -3.05625 -0.00020 -0.00147 -0.00220 -0.00366 -3.05992 D4 -0.95987 0.00010 -0.00100 -0.00102 -0.00201 -0.96188 D5 -3.08709 0.00003 -0.00109 -0.00010 -0.00119 -3.08827 D6 1.13922 -0.00020 -0.00144 -0.00237 -0.00381 1.13541 D7 -3.07585 0.00013 -0.00085 -0.00090 -0.00175 -3.07760 D8 1.08012 0.00007 -0.00094 0.00002 -0.00092 1.07919 D9 -0.97676 -0.00016 -0.00129 -0.00225 -0.00354 -0.98031 D10 -2.87280 -0.00020 0.00101 -0.03743 -0.03642 -2.90921 D11 -0.85348 -0.00008 0.00248 -0.03937 -0.03689 -0.89037 D12 1.28943 -0.00003 0.00019 -0.03158 -0.03140 1.25803 D13 -0.75548 -0.00031 0.00132 -0.03905 -0.03773 -0.79321 D14 1.26383 -0.00019 0.00278 -0.04098 -0.03820 1.22563 D15 -2.87644 -0.00014 0.00049 -0.03319 -0.03271 -2.90915 D16 1.42668 -0.00018 0.00207 -0.03891 -0.03684 1.38984 D17 -2.83719 -0.00006 0.00353 -0.04085 -0.03732 -2.87450 D18 -0.69428 -0.00002 0.00124 -0.03306 -0.03183 -0.72610 D19 -3.03132 -0.00006 -0.00019 0.00093 0.00074 -3.03058 D20 1.16794 -0.00011 -0.00055 0.00096 0.00041 1.16835 D21 -0.93938 -0.00012 -0.00038 0.00049 0.00011 -0.93927 D22 1.13284 0.00001 0.00026 0.00143 0.00168 1.13452 D23 -0.95109 -0.00004 -0.00010 0.00146 0.00136 -0.94973 D24 -3.05841 -0.00004 0.00007 0.00099 0.00106 -3.05735 D25 -1.06925 0.00016 -0.00038 0.00347 0.00309 -1.06616 D26 3.13001 0.00011 -0.00074 0.00350 0.00276 3.13278 D27 1.02269 0.00011 -0.00057 0.00303 0.00246 1.02516 D28 -0.23206 -0.00004 -0.01192 0.03165 0.01973 -0.21232 D29 -2.36515 -0.00034 -0.01371 0.03121 0.01750 -2.34765 D30 1.85801 -0.00023 -0.00967 0.02670 0.01703 1.87504 D31 -2.36014 0.00035 -0.01290 0.03885 0.02595 -2.33419 D32 1.78996 0.00005 -0.01469 0.03840 0.02371 1.81367 D33 -0.27007 0.00016 -0.01065 0.03389 0.02324 -0.24683 D34 1.89109 0.00012 -0.01396 0.03890 0.02494 1.91602 D35 -0.24200 -0.00018 -0.01575 0.03845 0.02270 -0.21930 D36 -2.30204 -0.00008 -0.01171 0.03394 0.02223 -2.27980 D37 1.12890 0.00024 0.00263 -0.01001 -0.00737 1.12153 D38 -0.96192 0.00031 0.00225 -0.00825 -0.00600 -0.96792 D39 -3.06401 0.00019 0.00222 -0.00973 -0.00751 -3.07152 D40 -1.00851 0.00006 0.00111 -0.00880 -0.00769 -1.01620 D41 -3.09933 0.00013 0.00072 -0.00704 -0.00632 -3.10565 D42 1.08176 0.00001 0.00070 -0.00852 -0.00783 1.07394 D43 -3.01026 -0.00044 -0.00026 -0.01042 -0.01069 -3.02094 D44 1.18211 -0.00037 -0.00065 -0.00866 -0.00931 1.17279 D45 -0.91998 -0.00049 -0.00067 -0.01014 -0.01082 -0.93081 D46 -0.85705 0.00036 0.00844 -0.00926 -0.00082 -0.85786 D47 1.25335 -0.00019 0.01011 -0.01541 -0.00531 1.24805 D48 -3.00865 -0.00002 0.01115 -0.01346 -0.00230 -3.01095 D49 -1.16936 0.00025 0.00968 0.01574 0.02542 -1.14394 Item Value Threshold Converged? Maximum Force 0.004385 0.000450 NO RMS Force 0.000574 0.000300 NO Maximum Displacement 0.074443 0.001800 NO RMS Displacement 0.021537 0.001200 NO Predicted change in Energy=-6.947422D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.779809 1.258109 -0.814571 2 1 0 2.001072 2.065227 -0.116886 3 1 0 0.996838 1.579438 -1.498290 4 1 0 2.675491 1.023754 -1.385337 5 6 0 1.325979 0.024182 0.018764 6 6 0 0.002568 0.343049 0.751426 7 1 0 -0.173341 -0.425729 1.502955 8 1 0 0.134970 1.286524 1.283782 9 6 0 -1.232818 0.419269 -0.144796 10 1 0 -0.921163 0.443926 -1.196510 11 6 0 -2.115724 1.618729 0.143261 12 1 0 -1.570996 2.535513 -0.080698 13 1 0 -2.407916 1.634216 1.193169 14 1 0 -3.015805 1.592727 -0.468749 15 6 0 2.420618 -0.351742 1.020286 16 1 0 2.154062 -1.279610 1.524701 17 1 0 2.534501 0.427913 1.774292 18 1 0 3.372610 -0.493057 0.510805 19 8 0 1.183092 -0.942518 -0.937753 20 8 0 -2.097259 -0.703172 0.024175 21 8 0 -1.357750 -1.909021 -0.048053 22 1 0 -1.040790 -1.928492 -0.959509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089569 0.000000 3 H 1.088011 1.775600 0.000000 4 H 1.087632 1.774394 1.771841 0.000000 5 C 1.556594 2.154069 2.197410 2.189025 0.000000 6 C 2.539344 2.777387 2.752899 3.489074 1.545926 7 H 3.467136 3.681958 3.794402 4.308025 2.157129 8 H 2.666344 2.459793 2.927207 3.694251 2.147621 9 C 3.198151 3.628774 2.854699 4.144783 2.594279 10 H 2.846756 3.511931 2.249264 3.647982 2.588962 11 C 4.027737 4.149102 3.519130 5.064223 3.795181 12 H 3.660358 3.603074 3.085031 4.692563 3.835249 13 H 4.659347 4.619652 4.340427 5.732572 4.232423 14 H 4.819696 5.051348 4.142636 5.792643 4.642100 15 C 2.523680 2.703871 3.478482 2.782800 1.530556 16 H 3.471640 3.729095 4.318773 3.747759 2.157184 17 H 2.821524 2.557713 3.794761 3.218410 2.169194 18 H 2.712973 2.969836 3.738448 2.526271 2.167565 19 O 2.283419 3.223265 2.590204 2.508747 1.367424 20 O 4.425130 4.947752 4.135414 5.267650 3.499661 21 O 4.523554 5.203947 4.451586 5.162997 3.308193 22 H 4.258076 5.090454 4.092406 4.765273 3.220489 6 7 8 9 10 6 C 0.000000 7 H 1.089385 0.000000 8 H 1.091365 1.753540 0.000000 9 C 1.528137 2.133447 2.159586 0.000000 10 H 2.158219 2.933027 2.824400 1.097196 0.000000 11 C 2.546446 3.130724 2.544951 1.516973 2.145257 12 H 2.824081 3.637355 2.516367 2.144053 2.458060 13 H 2.769961 3.054941 2.568146 2.155714 3.055780 14 H 3.487277 4.005169 3.618358 2.158933 2.497380 15 C 2.530215 2.639521 2.824452 3.911454 4.088371 16 H 2.803552 2.479192 3.274113 4.140576 4.453378 17 H 2.732058 2.852146 2.595295 4.227962 4.557141 18 H 3.480539 3.682752 3.774481 4.740476 4.714801 19 O 2.428919 2.839725 3.316987 2.884418 2.533194 20 O 2.456165 2.442381 3.244741 1.426774 2.046731 21 O 2.749809 2.451245 3.770080 2.333645 2.654415 22 H 3.029157 3.012389 4.092809 2.492511 2.387225 11 12 13 14 15 11 C 0.000000 12 H 1.089669 0.000000 13 H 1.089919 1.770737 0.000000 14 H 1.088750 1.768305 1.770091 0.000000 15 C 5.022981 5.047910 5.223855 5.962624 0.000000 16 H 5.342268 5.568530 5.423278 6.241129 1.089232 17 H 5.069803 4.973738 5.120581 6.098682 1.090576 18 H 5.892074 5.827637 6.197208 6.791308 1.088957 19 O 4.314020 4.518434 4.906702 4.927288 2.390482 20 O 2.325027 3.282839 2.631813 2.521479 4.639715 21 O 3.613329 4.449766 3.898462 3.897226 4.224042 22 H 3.867087 4.580477 4.381317 4.067003 4.288015 16 17 18 19 20 16 H 0.000000 17 H 1.767106 0.000000 18 H 1.769607 1.773982 0.000000 19 O 2.668351 3.325594 2.663517 0.000000 20 O 4.545062 5.078923 5.495491 3.426849 0.000000 21 O 3.899044 4.892016 4.969263 2.860345 1.416390 22 H 4.098711 5.080258 4.868305 2.432750 1.893454 21 22 21 O 0.000000 22 H 0.965192 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.805501 1.222403 -0.828356 2 1 0 2.050889 2.021471 -0.129474 3 1 0 1.024130 1.564074 -1.503995 4 1 0 2.690737 0.970284 -1.407784 5 6 0 1.331141 -0.004398 0.004068 6 6 0 0.021598 0.341177 0.749427 7 1 0 -0.165138 -0.426518 1.499449 8 1 0 0.179805 1.279244 1.284290 9 6 0 -1.219408 0.448857 -0.135735 10 1 0 -0.916321 0.470799 -1.190011 11 6 0 -2.072541 1.666699 0.164650 12 1 0 -1.509225 2.571898 -0.060450 13 1 0 -2.355280 1.684460 1.217107 14 1 0 -2.978202 1.663472 -0.439621 15 6 0 2.425589 -0.408967 0.994577 16 1 0 2.142523 -1.332657 1.497664 17 1 0 2.563492 0.364833 1.750602 18 1 0 3.369741 -0.569589 0.476305 19 8 0 1.158285 -0.963711 -0.954937 20 8 0 -2.107452 -0.654523 0.036352 21 8 0 -1.395966 -1.876407 -0.046995 22 1 0 -1.087366 -1.899275 -0.961236 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2763390 1.1537216 0.9349171 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 507.8015177964 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 = 507.7869368418 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 2.06D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "42-mha-14-f08-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001892 -0.001138 -0.001230 Ang= 0.29 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 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) = -462.010078288 A.U. after 17 cycles NFock= 17 Conv=0.63D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7544, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026647 0.000035014 0.000153986 2 1 -0.000043661 -0.000028828 0.000152993 3 1 -0.000051766 -0.000057265 -0.000050969 4 1 0.000068375 -0.000154025 0.000022992 5 6 -0.000023909 0.000343817 -0.000033436 6 6 0.000089456 0.000146466 0.000227235 7 1 0.000157564 -0.000193305 -0.000110548 8 1 0.000097041 0.000079883 0.000007133 9 6 0.000396879 0.000354827 -0.000414161 10 1 0.000000670 -0.000050263 -0.000018473 11 6 0.000192077 -0.000349437 -0.000084931 12 1 0.000156229 0.000055965 0.000019330 13 1 -0.000019757 -0.000006945 0.000061903 14 1 0.000005060 -0.000077184 -0.000081662 15 6 -0.000170618 0.000263505 0.000018661 16 1 -0.000043790 -0.000107049 0.000026340 17 1 0.000010220 0.000061081 -0.000013153 18 1 0.000009427 -0.000024737 -0.000141859 19 8 -0.000276139 0.000015197 0.000029426 20 8 -0.001134812 0.000828938 0.000166574 21 8 0.000661718 -0.001524765 0.000616645 22 1 -0.000106910 0.000389111 -0.000554025 ------------------------------------------------------------------- Cartesian Forces: Max 0.001524765 RMS 0.000322867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001254141 RMS 0.000212229 Search for a local minimum. Step number 6 out of a maximum of 118 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 3 2 4 5 6 DE= -7.15D-05 DEPred=-6.95D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 7.1352D-01 3.9608D-01 Trust test= 1.03D+00 RLast= 1.32D-01 DXMaxT set to 4.24D-01 ITU= 1 1 0 -1 1 0 Eigenvalues --- 0.00129 0.00232 0.00237 0.00398 0.00604 Eigenvalues --- 0.00697 0.01969 0.03299 0.04143 0.04487 Eigenvalues --- 0.04790 0.05391 0.05482 0.05511 0.05616 Eigenvalues --- 0.05683 0.05731 0.05834 0.05979 0.07511 Eigenvalues --- 0.07828 0.08620 0.13062 0.15909 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16027 0.16168 0.16946 0.17371 0.17954 Eigenvalues --- 0.18824 0.20193 0.23890 0.26416 0.27222 Eigenvalues --- 0.28481 0.29059 0.30472 0.33583 0.33765 Eigenvalues --- 0.33998 0.34076 0.34153 0.34175 0.34193 Eigenvalues --- 0.34224 0.34247 0.34275 0.34397 0.34415 Eigenvalues --- 0.36001 0.38894 0.43251 0.48896 0.51725 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.04097348D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.05526 -0.00153 -0.05372 Iteration 1 RMS(Cart)= 0.02406928 RMS(Int)= 0.00018597 Iteration 2 RMS(Cart)= 0.00029308 RMS(Int)= 0.00000190 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05899 0.00007 0.00008 0.00044 0.00052 2.05951 R2 2.05604 0.00005 0.00004 0.00031 0.00034 2.05639 R3 2.05533 0.00008 0.00006 0.00039 0.00045 2.05577 R4 2.94154 -0.00031 0.00047 0.00002 0.00049 2.94203 R5 2.92138 -0.00058 0.00026 -0.00211 -0.00185 2.91953 R6 2.89233 -0.00026 0.00042 0.00045 0.00087 2.89320 R7 2.58406 0.00000 -0.00018 -0.00108 -0.00126 2.58280 R8 2.05864 0.00004 0.00006 0.00032 0.00038 2.05902 R9 2.06238 0.00008 0.00006 0.00045 0.00051 2.06289 R10 2.88776 0.00003 0.00052 0.00158 0.00211 2.88987 R11 2.07340 0.00002 0.00018 0.00076 0.00095 2.07435 R12 2.86666 -0.00051 0.00027 -0.00124 -0.00097 2.86569 R13 2.69621 0.00062 -0.00039 -0.00082 -0.00120 2.69501 R14 2.05918 0.00012 0.00004 0.00040 0.00045 2.05962 R15 2.05965 0.00006 0.00008 0.00051 0.00059 2.06024 R16 2.05744 0.00004 0.00007 0.00032 0.00039 2.05783 R17 2.05835 0.00011 0.00005 0.00048 0.00053 2.05888 R18 2.06089 0.00004 0.00007 0.00030 0.00037 2.06126 R19 2.05783 0.00008 0.00005 0.00036 0.00041 2.05824 R20 2.67659 0.00125 -0.00060 -0.00017 -0.00077 2.67582 R21 1.82395 0.00048 0.00007 0.00108 0.00115 1.82509 A1 1.90684 0.00011 -0.00011 0.00060 0.00050 1.90734 A2 1.90542 0.00015 -0.00011 0.00067 0.00056 1.90598 A3 1.87928 -0.00017 0.00007 -0.00089 -0.00082 1.87845 A4 1.90339 0.00010 -0.00014 0.00028 0.00014 1.90353 A5 1.93985 -0.00001 0.00017 0.00028 0.00046 1.94030 A6 1.92862 -0.00018 0.00011 -0.00093 -0.00082 1.92780 A7 1.91751 0.00017 0.00013 0.00094 0.00107 1.91858 A8 1.91399 -0.00024 -0.00016 -0.00164 -0.00180 1.91219 A9 1.78891 0.00009 0.00020 0.00217 0.00237 1.79128 A10 1.93135 0.00004 -0.00004 -0.00010 -0.00014 1.93121 A11 1.96913 -0.00021 -0.00015 -0.00264 -0.00279 1.96633 A12 1.93780 0.00014 0.00004 0.00139 0.00143 1.93923 A13 1.89613 0.00002 -0.00038 -0.00294 -0.00332 1.89281 A14 1.88140 0.00000 0.00023 0.00141 0.00164 1.88304 A15 2.00910 -0.00035 0.00014 -0.00314 -0.00300 2.00610 A16 1.86832 0.00001 -0.00021 0.00115 0.00094 1.86926 A17 1.88520 0.00014 -0.00020 0.00037 0.00016 1.88536 A18 1.91882 0.00020 0.00038 0.00335 0.00373 1.92254 A19 1.91098 0.00006 -0.00026 -0.00044 -0.00070 1.91028 A20 1.98078 -0.00020 0.00026 -0.00021 0.00005 1.98083 A21 1.96179 0.00023 -0.00011 -0.00031 -0.00042 1.96137 A22 1.90664 0.00003 -0.00017 -0.00065 -0.00082 1.90582 A23 1.87894 0.00000 -0.00028 0.00044 0.00016 1.87910 A24 1.82030 -0.00011 0.00057 0.00125 0.00182 1.82212 A25 1.91268 -0.00011 -0.00001 -0.00140 -0.00141 1.91127 A26 1.92856 0.00003 0.00003 0.00068 0.00071 1.92927 A27 1.93428 -0.00012 0.00020 0.00006 0.00026 1.93455 A28 1.89657 0.00003 -0.00014 -0.00045 -0.00058 1.89599 A29 1.89424 0.00011 -0.00004 0.00075 0.00072 1.89496 A30 1.89673 0.00006 -0.00006 0.00036 0.00029 1.89703 A31 1.91477 -0.00001 0.00005 0.00019 0.00024 1.91501 A32 1.92997 0.00000 0.00009 0.00034 0.00042 1.93039 A33 1.92940 -0.00016 0.00013 -0.00090 -0.00077 1.92863 A34 1.89059 0.00004 -0.00011 0.00029 0.00018 1.89077 A35 1.89659 0.00006 -0.00009 -0.00012 -0.00021 1.89637 A36 1.90176 0.00008 -0.00007 0.00022 0.00015 1.90191 A37 1.92558 0.00002 -0.00001 -0.00324 -0.00324 1.92234 A38 1.80985 -0.00089 0.00104 -0.00406 -0.00302 1.80683 D1 1.12597 0.00004 0.00010 -0.00797 -0.00787 1.11810 D2 -1.00042 0.00003 0.00017 -0.00739 -0.00723 -1.00764 D3 -3.05992 -0.00008 0.00009 -0.00941 -0.00931 -3.06923 D4 -0.96188 0.00001 0.00009 -0.00831 -0.00823 -0.97011 D5 -3.08827 0.00000 0.00015 -0.00774 -0.00759 -3.09586 D6 1.13541 -0.00010 0.00008 -0.00975 -0.00967 1.12574 D7 -3.07760 0.00002 0.00007 -0.00823 -0.00816 -3.08576 D8 1.07919 0.00001 0.00014 -0.00766 -0.00752 1.07168 D9 -0.98031 -0.00010 0.00006 -0.00967 -0.00961 -0.98991 D10 -2.90921 0.00009 -0.00222 -0.01496 -0.01717 -2.92638 D11 -0.89037 0.00012 -0.00254 -0.01438 -0.01692 -0.90729 D12 1.25803 0.00013 -0.00177 -0.01110 -0.01287 1.24516 D13 -0.79321 -0.00007 -0.00235 -0.01645 -0.01880 -0.81201 D14 1.22563 -0.00004 -0.00267 -0.01588 -0.01855 1.20709 D15 -2.90915 -0.00003 -0.00191 -0.01259 -0.01450 -2.92365 D16 1.38984 -0.00001 -0.00245 -0.01668 -0.01913 1.37071 D17 -2.87450 0.00002 -0.00277 -0.01611 -0.01887 -2.89338 D18 -0.72610 0.00003 -0.00201 -0.01282 -0.01483 -0.74093 D19 -3.03058 0.00002 0.00008 -0.00537 -0.00529 -3.03588 D20 1.16835 -0.00002 0.00013 -0.00606 -0.00593 1.16242 D21 -0.93927 -0.00001 0.00008 -0.00597 -0.00588 -0.94516 D22 1.13452 -0.00006 0.00004 -0.00540 -0.00536 1.12916 D23 -0.94973 -0.00011 0.00010 -0.00609 -0.00600 -0.95573 D24 -3.05735 -0.00009 0.00005 -0.00600 -0.00595 -3.06331 D25 -1.06616 0.00008 0.00025 -0.00293 -0.00268 -1.06883 D26 3.13278 0.00003 0.00030 -0.00361 -0.00331 3.12946 D27 1.02516 0.00004 0.00025 -0.00352 -0.00327 1.02189 D28 -0.21232 -0.00001 0.00348 0.02944 0.03292 -0.17940 D29 -2.34765 0.00005 0.00371 0.03075 0.03447 -2.31318 D30 1.87504 0.00018 0.00288 0.02950 0.03238 1.90741 D31 -2.33419 0.00010 0.00402 0.03506 0.03908 -2.29512 D32 1.81367 0.00015 0.00425 0.03637 0.04062 1.85429 D33 -0.24683 0.00028 0.00342 0.03511 0.03853 -0.20830 D34 1.91602 -0.00011 0.00417 0.03165 0.03582 1.95184 D35 -0.21930 -0.00005 0.00441 0.03296 0.03737 -0.18194 D36 -2.27980 0.00008 0.00358 0.03170 0.03528 -2.24453 D37 1.12153 -0.00007 -0.00093 -0.01040 -0.01134 1.11019 D38 -0.96792 -0.00006 -0.00078 -0.00939 -0.01017 -0.97809 D39 -3.07152 -0.00007 -0.00086 -0.01032 -0.01119 -3.08271 D40 -1.01620 -0.00002 -0.00065 -0.00921 -0.00986 -1.02606 D41 -3.10565 -0.00001 -0.00049 -0.00820 -0.00869 -3.11434 D42 1.07394 -0.00003 -0.00057 -0.00914 -0.00971 1.06423 D43 -3.02094 0.00002 -0.00054 -0.01006 -0.01059 -3.03154 D44 1.17279 0.00003 -0.00038 -0.00904 -0.00943 1.16337 D45 -0.93081 0.00001 -0.00046 -0.00998 -0.01044 -0.94125 D46 -0.85786 -0.00031 -0.00174 -0.02749 -0.02923 -0.88709 D47 1.24805 -0.00010 -0.00232 -0.02794 -0.03025 1.21779 D48 -3.01095 -0.00012 -0.00236 -0.02789 -0.03025 -3.04120 D49 -1.14394 -0.00009 -0.00054 -0.01325 -0.01379 -1.15773 Item Value Threshold Converged? Maximum Force 0.001254 0.000450 NO RMS Force 0.000212 0.000300 YES Maximum Displacement 0.117338 0.001800 NO RMS Displacement 0.024140 0.001200 NO Predicted change in Energy=-2.573902D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.766711 1.266743 -0.808772 2 1 0 1.973183 2.076223 -0.108861 3 1 0 0.981779 1.577025 -1.495627 4 1 0 2.668226 1.045482 -1.376021 5 6 0 1.328341 0.025322 0.022191 6 6 0 0.004384 0.326018 0.759470 7 1 0 -0.166122 -0.458702 1.495906 8 1 0 0.131581 1.260313 1.309541 9 6 0 -1.230121 0.407676 -0.139386 10 1 0 -0.916527 0.414949 -1.191310 11 6 0 -2.095651 1.623095 0.131283 12 1 0 -1.532441 2.528519 -0.094320 13 1 0 -2.397240 1.652350 1.178562 14 1 0 -2.990378 1.607518 -0.489235 15 6 0 2.431100 -0.339212 1.019712 16 1 0 2.175227 -1.268742 1.527195 17 1 0 2.542233 0.442953 1.771812 18 1 0 3.381705 -0.473408 0.505277 19 8 0 1.190684 -0.941190 -0.934330 20 8 0 -2.108585 -0.700941 0.042654 21 8 0 -1.387163 -1.915585 -0.053258 22 1 0 -1.102883 -1.937169 -0.976018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089846 0.000000 3 H 1.088192 1.776288 0.000000 4 H 1.087868 1.775164 1.772272 0.000000 5 C 1.556854 2.153878 2.198103 2.188839 0.000000 6 C 2.539714 2.773696 2.757858 3.489127 1.544947 7 H 3.467643 3.684801 3.796200 4.306282 2.153958 8 H 2.675994 2.463549 2.948239 3.700401 2.148187 9 C 3.188585 3.611944 2.845922 4.139223 2.591916 10 H 2.841066 3.504562 2.246464 3.644468 2.581439 11 C 3.991057 4.101025 3.481312 5.029923 3.780013 12 H 3.603738 3.534711 3.031551 4.635489 3.803109 13 H 4.629976 4.575776 4.309841 5.705535 4.226625 14 H 4.779971 5.000131 4.097778 5.755178 4.627767 15 C 2.522669 2.705124 3.478423 2.777254 1.531017 16 H 3.471644 3.729114 4.319741 3.745309 2.157975 17 H 2.817708 2.555058 3.794377 3.207455 2.170051 18 H 2.713495 2.976864 3.737317 2.520984 2.167581 19 O 2.285288 3.224669 2.588456 2.514973 1.366759 20 O 4.428840 4.939274 4.135914 5.280204 3.512881 21 O 4.543670 5.218195 4.459893 5.192668 3.338679 22 H 4.304369 5.130444 4.118904 4.824673 3.280037 6 7 8 9 10 6 C 0.000000 7 H 1.089586 0.000000 8 H 1.091634 1.754530 0.000000 9 C 1.529251 2.134686 2.163472 0.000000 10 H 2.159057 2.923611 2.840322 1.097697 0.000000 11 C 2.546993 3.149469 2.545676 1.516459 2.144575 12 H 2.818119 3.649539 2.519552 2.142757 2.459658 13 H 2.775353 3.087901 2.562378 2.156007 3.056135 14 H 3.488567 4.023241 3.619775 2.158824 2.493188 15 C 2.529666 2.643219 2.816074 3.912274 4.082155 16 H 2.800933 2.477713 3.258831 4.145390 4.447924 17 H 2.734811 2.867803 2.587086 4.229016 4.554547 18 H 3.479943 3.683564 3.770403 4.739287 4.705570 19 O 2.425301 2.824848 3.317119 2.882997 2.519026 20 O 2.456238 2.437987 3.235717 1.426138 2.046674 21 O 2.760745 2.452215 3.774935 2.330155 2.635915 22 H 3.059407 3.028827 4.119657 2.492877 2.369290 11 12 13 14 15 11 C 0.000000 12 H 1.089906 0.000000 13 H 1.090231 1.770813 0.000000 14 H 1.088954 1.769119 1.770697 0.000000 15 C 5.013126 5.017430 5.225363 5.954755 0.000000 16 H 5.343378 5.549352 5.437074 6.246786 1.089512 17 H 5.059055 4.943177 5.119861 6.089198 1.090773 18 H 5.876787 5.789639 6.194220 6.776633 1.089175 19 O 4.302452 4.489979 4.905503 4.916838 2.391505 20 O 2.325762 3.283309 2.628989 2.527736 4.657707 21 O 3.613623 4.446668 3.907403 3.895206 4.267945 22 H 3.858391 4.572120 4.382033 4.045293 4.361817 16 17 18 19 20 16 H 0.000000 17 H 1.767606 0.000000 18 H 1.769877 1.774414 0.000000 19 O 2.671278 3.326522 2.663055 0.000000 20 O 4.569169 5.092012 5.514442 3.449259 0.000000 21 O 3.950552 4.932924 5.013376 2.893273 1.415983 22 H 4.178382 5.148050 4.944528 2.500832 1.891398 21 22 21 O 0.000000 22 H 0.965798 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.804660 1.215712 -0.825516 2 1 0 2.044831 2.013381 -0.122802 3 1 0 1.022977 1.555902 -1.501833 4 1 0 2.692396 0.969049 -1.403909 5 6 0 1.334971 -0.016307 0.002320 6 6 0 0.029438 0.322344 0.755820 7 1 0 -0.158678 -0.461303 1.489105 8 1 0 0.192849 1.248332 1.310355 9 6 0 -1.211258 0.450055 -0.129037 10 1 0 -0.908819 0.454131 -1.184240 11 6 0 -2.033813 1.691133 0.158674 12 1 0 -1.443850 2.579256 -0.067324 13 1 0 -2.323115 1.723205 1.209331 14 1 0 -2.935133 1.708769 -0.452172 15 6 0 2.435838 -0.423114 0.985484 16 1 0 2.155249 -1.347193 1.489849 17 1 0 2.580391 0.350006 1.741247 18 1 0 3.376034 -0.584706 0.459915 19 8 0 1.155727 -0.971451 -0.958722 20 8 0 -2.123371 -0.630615 0.055545 21 8 0 -1.442953 -1.867397 -0.055853 22 1 0 -1.169374 -1.892068 -0.981764 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2747647 1.1502873 0.9321135 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 507.4607105922 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 = 507.4461159083 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 2.07D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "42-mha-14-f08-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.001057 -0.001292 0.005275 Ang= -0.63 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 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) = -462.010107105 A.U. after 17 cycles NFock= 17 Conv=0.52D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7544, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003132 -0.000082791 0.000154040 2 1 -0.000058467 -0.000127099 -0.000030283 3 1 0.000053344 -0.000048602 0.000034966 4 1 -0.000076646 -0.000070234 0.000068806 5 6 0.000428694 0.000663264 0.000246134 6 6 -0.000215338 -0.000234139 0.000044696 7 1 0.000044162 -0.000003869 -0.000157767 8 1 -0.000061508 -0.000066349 -0.000126077 9 6 0.000753282 0.000586389 -0.000279722 10 1 -0.000141900 -0.000144269 0.000330911 11 6 -0.000076064 -0.000138597 0.000007252 12 1 0.000013081 -0.000027228 0.000050167 13 1 0.000048017 -0.000017123 -0.000120794 14 1 0.000099500 -0.000008315 0.000023261 15 6 -0.000177346 0.000081728 -0.000044474 16 1 0.000020923 0.000042130 -0.000040721 17 1 -0.000012517 -0.000051183 -0.000109365 18 1 -0.000090865 -0.000005515 -0.000034877 19 8 -0.000063379 -0.000128769 -0.000215006 20 8 -0.001407870 0.001178771 0.000160234 21 8 0.001035282 -0.001501281 -0.000157236 22 1 -0.000117515 0.000103081 0.000195854 ------------------------------------------------------------------- Cartesian Forces: Max 0.001501281 RMS 0.000370362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001662947 RMS 0.000195287 Search for a local minimum. Step number 7 out of a maximum of 118 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 3 2 4 5 6 7 DE= -2.88D-05 DEPred=-2.57D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 7.1352D-01 4.1654D-01 Trust test= 1.12D+00 RLast= 1.39D-01 DXMaxT set to 4.24D-01 ITU= 1 1 1 0 -1 1 0 Eigenvalues --- 0.00074 0.00232 0.00237 0.00393 0.00576 Eigenvalues --- 0.00717 0.02218 0.03463 0.04212 0.04498 Eigenvalues --- 0.04775 0.05397 0.05486 0.05512 0.05611 Eigenvalues --- 0.05669 0.05737 0.05844 0.06051 0.07508 Eigenvalues --- 0.07825 0.08671 0.13063 0.15891 0.15988 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16009 Eigenvalues --- 0.16026 0.16201 0.16987 0.17349 0.17563 Eigenvalues --- 0.18353 0.20186 0.24492 0.26688 0.28104 Eigenvalues --- 0.28475 0.29126 0.30851 0.31875 0.33747 Eigenvalues --- 0.34018 0.34070 0.34147 0.34164 0.34197 Eigenvalues --- 0.34233 0.34246 0.34263 0.34394 0.34415 Eigenvalues --- 0.36610 0.39426 0.46251 0.49037 0.55969 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-7.41673691D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.46568 -0.40692 -0.04597 -0.01280 Iteration 1 RMS(Cart)= 0.02870127 RMS(Int)= 0.00021945 Iteration 2 RMS(Cart)= 0.00040293 RMS(Int)= 0.00000250 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05951 -0.00012 0.00030 -0.00025 0.00005 2.05956 R2 2.05639 -0.00008 0.00020 -0.00008 0.00013 2.05651 R3 2.05577 -0.00009 0.00025 -0.00014 0.00011 2.05589 R4 2.94203 -0.00041 0.00043 -0.00089 -0.00046 2.94157 R5 2.91953 -0.00004 -0.00079 -0.00004 -0.00084 2.91869 R6 2.89320 -0.00035 0.00063 -0.00057 0.00006 2.89326 R7 2.58280 0.00025 -0.00067 0.00013 -0.00054 2.58226 R8 2.05902 -0.00011 0.00024 -0.00028 -0.00005 2.05897 R9 2.06289 -0.00013 0.00029 -0.00027 0.00002 2.06291 R10 2.88987 -0.00029 0.00121 -0.00018 0.00102 2.89089 R11 2.07435 -0.00036 0.00055 -0.00087 -0.00032 2.07402 R12 2.86569 -0.00021 -0.00036 -0.00025 -0.00060 2.86509 R13 2.69501 0.00050 -0.00081 0.00034 -0.00047 2.69454 R14 2.05962 -0.00003 0.00024 0.00005 0.00029 2.05991 R15 2.06024 -0.00013 0.00034 -0.00024 0.00011 2.06034 R16 2.05783 -0.00010 0.00023 -0.00014 0.00009 2.05791 R17 2.05888 -0.00006 0.00029 -0.00006 0.00023 2.05911 R18 2.06126 -0.00011 0.00023 -0.00027 -0.00004 2.06123 R19 2.05824 -0.00006 0.00023 -0.00005 0.00018 2.05842 R20 2.67582 0.00166 -0.00071 0.00419 0.00347 2.67929 R21 1.82509 -0.00022 0.00060 -0.00023 0.00036 1.82546 A1 1.90734 0.00004 0.00020 0.00024 0.00045 1.90778 A2 1.90598 0.00009 0.00023 0.00064 0.00087 1.90684 A3 1.87845 -0.00007 -0.00035 -0.00045 -0.00081 1.87765 A4 1.90353 0.00005 0.00002 0.00008 0.00010 1.90362 A5 1.94030 0.00001 0.00026 0.00020 0.00046 1.94076 A6 1.92780 -0.00012 -0.00035 -0.00070 -0.00104 1.92676 A7 1.91858 0.00008 0.00052 0.00102 0.00155 1.92012 A8 1.91219 -0.00008 -0.00091 -0.00060 -0.00151 1.91068 A9 1.79128 -0.00001 0.00122 0.00064 0.00186 1.79314 A10 1.93121 0.00002 -0.00008 0.00073 0.00066 1.93187 A11 1.96633 -0.00005 -0.00144 -0.00133 -0.00277 1.96357 A12 1.93923 0.00003 0.00076 -0.00046 0.00030 1.93952 A13 1.89281 0.00003 -0.00178 -0.00086 -0.00265 1.89016 A14 1.88304 -0.00009 0.00096 0.00096 0.00193 1.88497 A15 2.00610 0.00008 -0.00147 -0.00117 -0.00265 2.00345 A16 1.86926 0.00006 0.00037 0.00086 0.00123 1.87049 A17 1.88536 -0.00005 -0.00001 0.00020 0.00017 1.88553 A18 1.92254 -0.00003 0.00199 0.00013 0.00213 1.92467 A19 1.91028 -0.00003 -0.00048 -0.00058 -0.00106 1.90922 A20 1.98083 0.00007 0.00020 0.00137 0.00157 1.98240 A21 1.96137 0.00003 -0.00044 -0.00129 -0.00174 1.95963 A22 1.90582 0.00003 -0.00036 0.00069 0.00033 1.90615 A23 1.87910 0.00004 0.00007 -0.00117 -0.00110 1.87800 A24 1.82212 -0.00013 0.00105 0.00095 0.00201 1.82413 A25 1.91127 -0.00001 -0.00075 -0.00036 -0.00111 1.91016 A26 1.92927 -0.00002 0.00041 -0.00001 0.00040 1.92967 A27 1.93455 -0.00002 0.00022 0.00045 0.00067 1.93522 A28 1.89599 0.00000 -0.00034 -0.00055 -0.00089 1.89510 A29 1.89496 0.00003 0.00034 0.00023 0.00057 1.89553 A30 1.89703 0.00003 0.00011 0.00023 0.00034 1.89737 A31 1.91501 0.00002 0.00014 0.00043 0.00057 1.91558 A32 1.93039 -0.00002 0.00027 -0.00024 0.00004 1.93043 A33 1.92863 -0.00010 -0.00034 -0.00058 -0.00091 1.92772 A34 1.89077 0.00003 0.00003 0.00033 0.00036 1.89113 A35 1.89637 0.00002 -0.00014 -0.00013 -0.00028 1.89609 A36 1.90191 0.00005 0.00004 0.00021 0.00024 1.90215 A37 1.92234 -0.00022 -0.00195 -0.00314 -0.00508 1.91726 A38 1.80683 -0.00021 -0.00128 0.00003 -0.00126 1.80558 D1 1.11810 0.00002 -0.00373 -0.00321 -0.00694 1.11117 D2 -1.00764 -0.00001 -0.00337 -0.00439 -0.00777 -1.01541 D3 -3.06923 -0.00001 -0.00448 -0.00393 -0.00841 -3.07764 D4 -0.97011 0.00000 -0.00390 -0.00334 -0.00725 -0.97735 D5 -3.09586 -0.00003 -0.00355 -0.00453 -0.00808 -3.10393 D6 1.12574 -0.00002 -0.00466 -0.00406 -0.00872 1.11702 D7 -3.08576 0.00001 -0.00386 -0.00311 -0.00697 -3.09273 D8 1.07168 -0.00001 -0.00351 -0.00429 -0.00780 1.06388 D9 -0.98991 -0.00001 -0.00462 -0.00382 -0.00844 -0.99835 D10 -2.92638 0.00003 -0.01018 -0.01565 -0.02583 -2.95222 D11 -0.90729 0.00008 -0.01016 -0.01459 -0.02476 -0.93205 D12 1.24516 0.00002 -0.00785 -0.01449 -0.02234 1.22282 D13 -0.81201 0.00000 -0.01103 -0.01525 -0.02628 -0.83829 D14 1.20709 0.00004 -0.01101 -0.01419 -0.02520 1.18188 D15 -2.92365 -0.00001 -0.00870 -0.01408 -0.02279 -2.94644 D16 1.37071 0.00002 -0.01117 -0.01630 -0.02746 1.34325 D17 -2.89338 0.00006 -0.01115 -0.01523 -0.02638 -2.91976 D18 -0.74093 0.00001 -0.00883 -0.01513 -0.02397 -0.76490 D19 -3.03588 0.00004 -0.00241 -0.00365 -0.00606 -3.04194 D20 1.16242 0.00001 -0.00271 -0.00418 -0.00689 1.15553 D21 -0.94516 0.00002 -0.00272 -0.00390 -0.00662 -0.95177 D22 1.12916 -0.00002 -0.00241 -0.00501 -0.00742 1.12174 D23 -0.95573 -0.00005 -0.00271 -0.00554 -0.00825 -0.96398 D24 -3.06331 -0.00004 -0.00271 -0.00526 -0.00797 -3.07128 D25 -1.06883 0.00001 -0.00105 -0.00347 -0.00452 -1.07335 D26 3.12946 -0.00003 -0.00135 -0.00400 -0.00535 3.12411 D27 1.02189 -0.00002 -0.00135 -0.00373 -0.00508 1.01681 D28 -0.17940 0.00014 0.01706 0.02766 0.04472 -0.13468 D29 -2.31318 0.00008 0.01773 0.02625 0.04398 -2.26920 D30 1.90741 0.00018 0.01654 0.02498 0.04152 1.94894 D31 -2.29512 0.00009 0.02034 0.02940 0.04974 -2.24538 D32 1.85429 0.00002 0.02101 0.02799 0.04900 1.90329 D33 -0.20830 0.00013 0.01982 0.02672 0.04654 -0.16176 D34 1.95184 0.00006 0.01881 0.02819 0.04700 1.99884 D35 -0.18194 0.00000 0.01949 0.02678 0.04626 -0.13567 D36 -2.24453 0.00010 0.01829 0.02551 0.04380 -2.20072 D37 1.11019 -0.00001 -0.00584 -0.00770 -0.01354 1.09665 D38 -0.97809 0.00001 -0.00520 -0.00678 -0.01198 -0.99007 D39 -3.08271 0.00000 -0.00576 -0.00736 -0.01312 -3.09582 D40 -1.02606 -0.00004 -0.00510 -0.00840 -0.01350 -1.03956 D41 -3.11434 -0.00002 -0.00445 -0.00749 -0.01194 -3.12629 D42 1.06423 -0.00003 -0.00501 -0.00806 -0.01308 1.05115 D43 -3.03154 -0.00003 -0.00555 -0.00785 -0.01340 -3.04493 D44 1.16337 -0.00001 -0.00491 -0.00694 -0.01184 1.15153 D45 -0.94125 -0.00002 -0.00547 -0.00751 -0.01298 -0.95422 D46 -0.88709 0.00008 -0.01406 -0.00389 -0.01795 -0.90505 D47 1.21779 0.00008 -0.01488 -0.00618 -0.02106 1.19673 D48 -3.04120 0.00007 -0.01475 -0.00545 -0.02020 -3.06141 D49 -1.15773 0.00000 -0.00539 -0.00999 -0.01538 -1.17311 Item Value Threshold Converged? Maximum Force 0.001663 0.000450 NO RMS Force 0.000195 0.000300 YES Maximum Displacement 0.111614 0.001800 NO RMS Displacement 0.028740 0.001200 NO Predicted change in Energy=-1.775630D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.748705 1.276825 -0.801745 2 1 0 1.937024 2.088222 -0.098900 3 1 0 0.960925 1.573700 -1.491366 4 1 0 2.656428 1.072715 -1.365628 5 6 0 1.330955 0.025934 0.025171 6 6 0 0.004400 0.301333 0.766723 7 1 0 -0.162138 -0.504719 1.480648 8 1 0 0.124086 1.221518 1.341719 9 6 0 -1.227138 0.396560 -0.135780 10 1 0 -0.910656 0.384012 -1.186610 11 6 0 -2.070183 1.631144 0.116720 12 1 0 -1.483933 2.522683 -0.106204 13 1 0 -2.384131 1.673662 1.159962 14 1 0 -2.957032 1.631460 -0.515277 15 6 0 2.442812 -0.324414 1.017714 16 1 0 2.200987 -1.256461 1.527721 17 1 0 2.548844 0.460160 1.768010 18 1 0 3.391976 -0.448178 0.497829 19 8 0 1.203748 -0.939970 -0.933007 20 8 0 -2.124510 -0.694583 0.057333 21 8 0 -1.421177 -1.921034 -0.049252 22 1 0 -1.161947 -1.951330 -0.979315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089872 0.000000 3 H 1.088259 1.776643 0.000000 4 H 1.087928 1.775781 1.772435 0.000000 5 C 1.556610 2.153078 2.198269 2.187910 0.000000 6 C 2.540527 2.770796 2.762757 3.489299 1.544505 7 H 3.469083 3.691178 3.796572 4.305102 2.151589 8 H 2.690146 2.472510 2.975013 3.710072 2.149245 9 C 3.173959 3.588175 2.830352 4.129382 2.589808 10 H 2.831507 3.492381 2.238537 3.637369 2.573218 11 C 3.943732 4.038951 3.431742 4.984983 3.762024 12 H 3.533537 3.448443 2.965901 4.564115 3.764919 13 H 4.591961 4.519843 4.269536 5.669831 4.219553 14 H 4.727767 4.932929 4.038127 5.704930 4.610491 15 C 2.521147 2.706189 3.477687 2.770906 1.531049 16 H 3.471096 3.728602 4.320005 3.742186 2.158506 17 H 2.812616 2.551522 3.792755 3.194759 2.170091 18 H 2.713829 2.984341 3.735625 2.515277 2.167024 19 O 2.286567 3.225426 2.586361 2.519592 1.366476 20 O 4.430153 4.925898 4.130797 5.292025 3.529931 21 O 4.565161 5.230115 4.468475 5.227068 3.372010 22 H 4.350219 5.166887 4.146639 4.886110 3.336633 6 7 8 9 10 6 C 0.000000 7 H 1.089561 0.000000 8 H 1.091643 1.755312 0.000000 9 C 1.529792 2.135267 2.165494 0.000000 10 H 2.158628 2.909362 2.857368 1.097525 0.000000 11 C 2.548489 3.172199 2.546219 1.516139 2.144413 12 H 2.812744 3.664752 2.524923 2.141779 2.463703 13 H 2.782625 3.128169 2.555117 2.156055 3.056260 14 H 3.490392 4.044553 3.620742 2.159057 2.488868 15 C 2.529904 2.651902 2.805598 3.913935 4.075127 16 H 2.798363 2.480260 3.238594 4.153523 4.443092 17 H 2.738978 2.891884 2.576984 4.229244 4.550134 18 H 3.479906 3.687934 3.765520 4.738275 4.694946 19 O 2.422468 2.807279 3.318445 2.886362 2.507578 20 O 2.455064 2.431620 3.221377 1.425890 2.045532 21 O 2.763512 2.435512 3.768059 2.327311 2.620582 22 H 3.079530 3.023858 4.136187 2.495674 2.357953 11 12 13 14 15 11 C 0.000000 12 H 1.090058 0.000000 13 H 1.090288 1.770416 0.000000 14 H 1.089000 1.769644 1.770995 0.000000 15 C 5.000312 4.978803 5.226082 5.944226 0.000000 16 H 5.345286 5.525421 5.453822 6.254525 1.089632 17 H 5.043152 4.902038 5.116303 6.074538 1.090753 18 H 5.856962 5.741547 6.189026 6.757305 1.089270 19 O 4.293154 4.460627 4.907593 4.909056 2.391548 20 O 2.327119 3.284491 2.625220 2.536030 4.681857 21 O 3.614792 4.444525 3.912968 3.898235 4.314861 22 H 3.854906 4.569769 4.383014 4.034110 4.430493 16 17 18 19 20 16 H 0.000000 17 H 1.767917 0.000000 18 H 1.769873 1.774629 0.000000 19 O 2.673917 3.326431 2.660356 0.000000 20 O 4.603006 5.108824 5.539527 3.481133 0.000000 21 O 4.006067 4.973288 5.063106 2.938322 1.417822 22 H 4.251752 5.208939 5.017931 2.573228 1.892242 21 22 21 O 0.000000 22 H 0.965990 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.799368 1.213358 -0.816660 2 1 0 2.030666 2.007125 -0.106550 3 1 0 1.016385 1.551959 -1.492378 4 1 0 2.690536 0.978198 -1.394680 5 6 0 1.339228 -0.029102 0.000406 6 6 0 0.034871 0.292739 0.762355 7 1 0 -0.156832 -0.514508 1.468574 8 1 0 0.200630 1.199704 1.346840 9 6 0 -1.202637 0.451336 -0.122905 10 1 0 -0.900057 0.438697 -1.177820 11 6 0 -1.989337 1.717165 0.155407 12 1 0 -1.368602 2.585870 -0.064291 13 1 0 -2.288209 1.759734 1.203067 14 1 0 -2.883159 1.762955 -0.465000 15 6 0 2.447468 -0.438650 0.974155 16 1 0 2.172671 -1.366009 1.475940 17 1 0 2.596011 0.331199 1.732450 18 1 0 3.383991 -0.595849 0.440562 19 8 0 1.159254 -0.976582 -0.967657 20 8 0 -2.143029 -0.603250 0.068603 21 8 0 -1.493748 -1.856892 -0.061910 22 1 0 -1.247615 -1.886367 -0.995551 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2737461 1.1463167 0.9288231 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 507.0769235426 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 = 507.0623064093 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 2.08D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "42-mha-14-f08-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.002436 -0.001197 0.005405 Ang= -0.69 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 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) = -462.010138657 A.U. after 17 cycles NFock= 17 Conv=0.76D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7544, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042817 -0.000149951 0.000119113 2 1 -0.000032088 -0.000083371 -0.000114644 3 1 0.000143636 -0.000005511 0.000067275 4 1 -0.000114046 0.000021110 0.000068274 5 6 0.000400415 0.000783321 0.000378096 6 6 -0.000201926 -0.000247336 -0.000073759 7 1 0.000069763 0.000164891 -0.000138485 8 1 -0.000045694 -0.000057143 -0.000122147 9 6 0.000829150 0.000415728 -0.000036761 10 1 -0.000181212 -0.000108727 0.000290723 11 6 -0.000086053 -0.000009934 0.000012273 12 1 -0.000080176 -0.000066105 0.000025184 13 1 0.000078059 -0.000048546 -0.000143189 14 1 0.000118295 0.000017129 0.000061157 15 6 -0.000150175 -0.000079461 -0.000028654 16 1 0.000046531 0.000113826 -0.000046395 17 1 -0.000003804 -0.000090924 -0.000091093 18 1 -0.000127633 0.000010979 0.000034435 19 8 0.000022391 -0.000205047 -0.000327334 20 8 -0.000773500 0.000258723 -0.000071042 21 8 0.000432446 -0.000751453 -0.000335806 22 1 -0.000301562 0.000117800 0.000472778 ------------------------------------------------------------------- Cartesian Forces: Max 0.000829150 RMS 0.000256714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000697670 RMS 0.000169569 Search for a local minimum. Step number 8 out of a maximum of 118 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 3 2 4 5 6 7 8 DE= -3.16D-05 DEPred=-1.78D-05 R= 1.78D+00 TightC=F SS= 1.41D+00 RLast= 1.69D-01 DXNew= 7.1352D-01 5.0696D-01 Trust test= 1.78D+00 RLast= 1.69D-01 DXMaxT set to 5.07D-01 ITU= 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00008 0.00232 0.00238 0.00388 0.00602 Eigenvalues --- 0.00821 0.02305 0.03483 0.04196 0.04497 Eigenvalues --- 0.04881 0.05467 0.05498 0.05522 0.05605 Eigenvalues --- 0.05677 0.05747 0.05852 0.06087 0.07575 Eigenvalues --- 0.08034 0.08674 0.13088 0.15925 0.15978 Eigenvalues --- 0.16000 0.16000 0.16000 0.16008 0.16022 Eigenvalues --- 0.16126 0.16281 0.17324 0.17572 0.17879 Eigenvalues --- 0.18702 0.20302 0.24744 0.26578 0.28117 Eigenvalues --- 0.28760 0.29314 0.31218 0.33661 0.34013 Eigenvalues --- 0.34044 0.34145 0.34147 0.34182 0.34222 Eigenvalues --- 0.34243 0.34254 0.34393 0.34412 0.35469 Eigenvalues --- 0.36060 0.44364 0.48308 0.51434 0.68302 Eigenvalue 1 is 8.05D-05 Eigenvector: D31 D32 D34 D35 D33 1 0.29211 0.28950 0.27939 0.27678 0.27628 D28 D36 D29 D30 D16 1 0.26494 0.26356 0.26233 0.24911 -0.15704 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-8.19599883D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.86175 0.28864 -1.19874 0.12215 -0.07380 Iteration 1 RMS(Cart)= 0.08288559 RMS(Int)= 0.00197561 Iteration 2 RMS(Cart)= 0.00321089 RMS(Int)= 0.00001445 Iteration 3 RMS(Cart)= 0.00000710 RMS(Int)= 0.00001380 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05956 -0.00014 0.00064 -0.00057 0.00008 2.05963 R2 2.05651 -0.00015 0.00046 -0.00036 0.00010 2.05661 R3 2.05589 -0.00014 0.00061 -0.00050 0.00011 2.05600 R4 2.94157 -0.00026 0.00057 -0.00121 -0.00065 2.94092 R5 2.91869 0.00003 -0.00251 0.00034 -0.00217 2.91652 R6 2.89326 -0.00025 0.00129 -0.00052 0.00077 2.89403 R7 2.58226 0.00037 -0.00205 0.00069 -0.00135 2.58091 R8 2.05897 -0.00022 0.00034 -0.00084 -0.00049 2.05848 R9 2.06291 -0.00012 0.00059 -0.00051 0.00008 2.06298 R10 2.89089 -0.00020 0.00375 -0.00072 0.00303 2.89392 R11 2.07402 -0.00033 0.00088 -0.00161 -0.00072 2.07330 R12 2.86509 -0.00011 -0.00136 0.00004 -0.00132 2.86377 R13 2.69454 0.00070 -0.00188 0.00047 -0.00141 2.69313 R14 2.05991 -0.00010 0.00077 -0.00035 0.00042 2.06033 R15 2.06034 -0.00016 0.00075 -0.00054 0.00022 2.06056 R16 2.05791 -0.00013 0.00052 -0.00044 0.00008 2.05799 R17 2.05911 -0.00013 0.00079 -0.00045 0.00034 2.05945 R18 2.06123 -0.00013 0.00038 -0.00052 -0.00014 2.06108 R19 2.05842 -0.00013 0.00063 -0.00042 0.00021 2.05863 R20 2.67929 0.00060 0.00187 0.00292 0.00479 2.68408 R21 1.82546 -0.00054 0.00160 -0.00150 0.00010 1.82556 A1 1.90778 -0.00004 0.00082 -0.00038 0.00044 1.90823 A2 1.90684 -0.00001 0.00125 0.00040 0.00164 1.90848 A3 1.87765 0.00003 -0.00159 0.00026 -0.00133 1.87631 A4 1.90362 -0.00003 0.00010 -0.00036 -0.00027 1.90336 A5 1.94076 0.00008 0.00114 0.00046 0.00161 1.94237 A6 1.92676 -0.00003 -0.00169 -0.00036 -0.00205 1.92471 A7 1.92012 0.00006 0.00278 0.00122 0.00400 1.92413 A8 1.91068 0.00003 -0.00348 0.00011 -0.00337 1.90731 A9 1.79314 -0.00005 0.00441 0.00072 0.00515 1.79829 A10 1.93187 -0.00008 0.00037 0.00060 0.00096 1.93283 A11 1.96357 0.00005 -0.00555 -0.00123 -0.00679 1.95678 A12 1.93952 -0.00001 0.00171 -0.00136 0.00035 1.93987 A13 1.89016 -0.00002 -0.00623 -0.00070 -0.00697 1.88319 A14 1.88497 -0.00025 0.00348 0.00100 0.00451 1.88948 A15 2.00345 0.00045 -0.00524 -0.00009 -0.00536 1.99809 A16 1.87049 0.00008 0.00191 0.00015 0.00206 1.87255 A17 1.88553 -0.00016 0.00016 0.00055 0.00062 1.88615 A18 1.92467 -0.00012 0.00619 -0.00090 0.00529 1.92996 A19 1.90922 0.00001 -0.00183 -0.00030 -0.00214 1.90708 A20 1.98240 -0.00011 0.00144 0.00184 0.00328 1.98567 A21 1.95963 0.00033 -0.00154 -0.00167 -0.00324 1.95639 A22 1.90615 0.00007 -0.00108 0.00168 0.00061 1.90676 A23 1.87800 -0.00001 -0.00132 -0.00128 -0.00260 1.87540 A24 1.82413 -0.00029 0.00441 -0.00034 0.00407 1.82819 A25 1.91016 0.00005 -0.00234 -0.00049 -0.00284 1.90732 A26 1.92967 -0.00009 0.00101 -0.00020 0.00080 1.93048 A27 1.93522 0.00002 0.00103 0.00122 0.00224 1.93746 A28 1.89510 0.00001 -0.00151 -0.00078 -0.00230 1.89280 A29 1.89553 -0.00003 0.00122 -0.00002 0.00120 1.89674 A30 1.89737 0.00004 0.00057 0.00025 0.00082 1.89818 A31 1.91558 0.00004 0.00082 0.00084 0.00165 1.91724 A32 1.93043 0.00001 0.00048 -0.00019 0.00029 1.93072 A33 1.92772 -0.00005 -0.00147 -0.00052 -0.00199 1.92573 A34 1.89113 -0.00001 0.00041 -0.00001 0.00040 1.89153 A35 1.89609 0.00000 -0.00054 -0.00023 -0.00077 1.89532 A36 1.90215 0.00001 0.00032 0.00011 0.00043 1.90258 A37 1.91726 0.00053 -0.00693 -0.00550 -0.01243 1.90483 A38 1.80558 -0.00031 -0.00278 -0.00258 -0.00536 1.80022 D1 1.11117 -0.00003 -0.01466 -0.00416 -0.01883 1.09234 D2 -1.01541 0.00001 -0.01465 -0.00575 -0.02040 -1.03581 D3 -3.07764 0.00003 -0.01738 -0.00462 -0.02198 -3.09962 D4 -0.97735 -0.00005 -0.01534 -0.00412 -0.01947 -0.99683 D5 -3.10393 0.00000 -0.01533 -0.00572 -0.02105 -3.12498 D6 1.11702 0.00002 -0.01806 -0.00458 -0.02263 1.09439 D7 -3.09273 -0.00004 -0.01507 -0.00373 -0.01881 -3.11154 D8 1.06388 0.00000 -0.01507 -0.00532 -0.02039 1.04349 D9 -0.99835 0.00002 -0.01780 -0.00419 -0.02197 -1.02032 D10 -2.95222 0.00009 -0.04053 -0.02334 -0.06385 -3.01607 D11 -0.93205 0.00005 -0.03969 -0.02300 -0.06271 -0.99476 D12 1.22282 0.00001 -0.03259 -0.02346 -0.05609 1.16672 D13 -0.83829 0.00012 -0.04281 -0.02201 -0.06479 -0.90308 D14 1.18188 0.00007 -0.04197 -0.02167 -0.06365 1.11823 D15 -2.94644 0.00004 -0.03487 -0.02214 -0.05704 -3.00348 D16 1.34325 0.00009 -0.04446 -0.02425 -0.06867 1.27459 D17 -2.91976 0.00004 -0.04362 -0.02392 -0.06753 -2.98729 D18 -0.76490 0.00001 -0.03652 -0.02438 -0.06091 -0.82581 D19 -3.04194 0.00003 -0.01130 -0.00230 -0.01360 -3.05554 D20 1.15553 0.00002 -0.01263 -0.00271 -0.01533 1.14020 D21 -0.95177 0.00003 -0.01237 -0.00238 -0.01475 -0.96653 D22 1.12174 -0.00001 -0.01272 -0.00428 -0.01699 1.10474 D23 -0.96398 -0.00003 -0.01404 -0.00468 -0.01873 -0.98271 D24 -3.07128 -0.00002 -0.01379 -0.00435 -0.01815 -3.08943 D25 -1.07335 -0.00001 -0.00702 -0.00211 -0.00913 -1.08248 D26 3.12411 -0.00003 -0.00835 -0.00252 -0.01086 3.11325 D27 1.01681 -0.00002 -0.00810 -0.00219 -0.01028 1.00653 D28 -0.13468 0.00013 0.07873 0.04618 0.12491 -0.00977 D29 -2.26920 0.00011 0.08048 0.04296 0.12344 -2.14576 D30 1.94894 0.00033 0.07487 0.04332 0.11819 2.06713 D31 -2.24538 -0.00002 0.09011 0.04674 0.13685 -2.10853 D32 1.90329 -0.00004 0.09186 0.04352 0.13538 2.03867 D33 -0.16176 0.00018 0.08624 0.04388 0.13013 -0.03162 D34 1.99884 0.00003 0.08434 0.04674 0.13107 2.12991 D35 -0.13567 0.00001 0.08609 0.04352 0.12960 -0.00607 D36 -2.20072 0.00023 0.08048 0.04388 0.12436 -2.07637 D37 1.09665 -0.00006 -0.02508 -0.00881 -0.03389 1.06276 D38 -0.99007 -0.00006 -0.02235 -0.00741 -0.02976 -1.01984 D39 -3.09582 -0.00005 -0.02442 -0.00839 -0.03282 -3.12865 D40 -1.03956 -0.00005 -0.02291 -0.01093 -0.03384 -1.07340 D41 -3.12629 -0.00004 -0.02019 -0.00953 -0.02971 3.12719 D42 1.05115 -0.00004 -0.02225 -0.01052 -0.03277 1.01838 D43 -3.04493 0.00008 -0.02314 -0.01004 -0.03317 -3.07811 D44 1.15153 0.00009 -0.02042 -0.00864 -0.02905 1.12248 D45 -0.95422 0.00009 -0.02249 -0.00963 -0.03211 -0.98633 D46 -0.90505 -0.00011 -0.05138 -0.00687 -0.05826 -0.96331 D47 1.19673 0.00009 -0.05548 -0.00910 -0.06457 1.13216 D48 -3.06141 0.00003 -0.05517 -0.00792 -0.06309 -3.12449 D49 -1.17311 -0.00017 -0.03301 -0.03956 -0.07257 -1.24568 Item Value Threshold Converged? Maximum Force 0.000698 0.000450 NO RMS Force 0.000170 0.000300 YES Maximum Displacement 0.392333 0.001800 NO RMS Displacement 0.083205 0.001200 NO Predicted change in Energy=-7.376832D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.703040 1.308340 -0.779706 2 1 0 1.839441 2.121893 -0.067363 3 1 0 0.910383 1.569995 -1.478029 4 1 0 2.627280 1.154762 -1.332795 5 6 0 1.341774 0.030802 0.032301 6 6 0 0.008404 0.234108 0.782462 7 1 0 -0.142903 -0.624825 1.435084 8 1 0 0.106120 1.113847 1.421434 9 6 0 -1.217747 0.362186 -0.126008 10 1 0 -0.900757 0.292033 -1.174014 11 6 0 -1.995882 1.646860 0.075668 12 1 0 -1.350936 2.497196 -0.147235 13 1 0 -2.334758 1.732189 1.108556 14 1 0 -2.863238 1.685269 -0.581777 15 6 0 2.474600 -0.281281 1.014476 16 1 0 2.272113 -1.221982 1.526112 17 1 0 2.560909 0.506220 1.764122 18 1 0 3.421705 -0.371363 0.483791 19 8 0 1.247354 -0.931072 -0.932676 20 8 0 -2.166170 -0.676360 0.104105 21 8 0 -1.523126 -1.934577 -0.040099 22 1 0 -1.369561 -1.995004 -0.991942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089911 0.000000 3 H 1.088311 1.776998 0.000000 4 H 1.087986 1.776894 1.772356 0.000000 5 C 1.556269 2.151805 2.199160 2.186161 0.000000 6 C 2.542860 2.763808 2.776325 3.490048 1.543357 7 H 3.471300 3.705603 3.796429 4.301395 2.145207 8 H 2.726352 2.497413 3.043319 3.734126 2.151631 9 C 3.139033 3.527947 2.795658 4.107158 2.585735 10 H 2.822786 3.475882 2.237374 3.635459 2.559763 11 C 3.811599 3.867276 3.296402 4.857938 3.708568 12 H 3.337689 3.213369 2.782855 4.362784 3.655956 13 H 4.477610 4.354147 4.153032 5.560165 4.191650 14 H 4.586082 4.750837 3.880306 5.566979 4.560315 15 C 2.518192 2.710913 3.476576 2.755942 1.531457 16 H 3.470328 3.729326 4.321378 3.734757 2.160202 17 H 2.801857 2.546616 3.790435 3.164792 2.170604 18 H 2.715076 3.003939 3.731534 2.502030 2.166032 19 O 2.290418 3.227992 2.581916 2.532784 1.365759 20 O 4.437447 4.889227 4.124855 5.328682 3.579232 21 O 4.633754 5.269018 4.502403 5.333006 3.474997 22 H 4.516415 5.301074 4.259535 5.100191 3.536142 6 7 8 9 10 6 C 0.000000 7 H 1.089299 0.000000 8 H 1.091684 1.756467 0.000000 9 C 1.531394 2.136935 2.170759 0.000000 10 H 2.158177 2.867467 2.902676 1.097142 0.000000 11 C 2.551978 3.231424 2.552176 1.515440 2.143959 12 H 2.798876 3.702713 2.548997 2.139266 2.473798 13 H 2.800177 3.235176 2.537346 2.156101 3.056228 14 H 3.494759 4.099327 3.627184 2.160073 2.478544 15 C 2.530135 2.673248 2.778793 3.917676 4.063400 16 H 2.792417 2.489414 3.187253 4.173514 4.432836 17 H 2.748270 2.949259 2.551987 4.227480 4.545510 18 H 3.479428 3.698057 3.752082 4.736503 4.676761 19 O 2.415438 2.762768 3.320533 2.898267 2.483669 20 O 2.453138 2.422348 3.178600 1.425143 2.042704 21 O 2.779457 2.407619 3.752786 2.318567 2.575053 22 H 3.164843 3.045084 4.203209 2.515796 2.341680 11 12 13 14 15 11 C 0.000000 12 H 1.090280 0.000000 13 H 1.090402 1.769223 0.000000 14 H 1.089043 1.770624 1.771643 0.000000 15 C 4.958256 4.868699 5.214675 5.908287 0.000000 16 H 5.343204 5.455168 5.488601 6.266349 1.089813 17 H 4.991622 4.787463 5.089236 6.026174 1.090677 18 H 5.795691 5.604009 6.160529 6.698184 1.089380 19 O 4.263927 4.372762 4.908269 4.885216 2.391603 20 O 2.329626 3.286218 2.615043 2.556096 4.745694 21 O 3.614359 4.436410 3.927254 3.897768 4.452789 22 H 3.846459 4.570967 4.385848 3.992958 4.662632 16 17 18 19 20 16 H 0.000000 17 H 1.768258 0.000000 18 H 1.769618 1.774928 0.000000 19 O 2.679627 3.326253 2.654705 0.000000 20 O 4.692351 5.147760 5.609057 3.576581 0.000000 21 O 4.167091 5.088423 5.212432 3.078843 1.420356 22 H 4.494435 5.413004 5.269746 2.825545 1.890695 21 22 21 O 0.000000 22 H 0.966043 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.793662 1.203333 -0.787441 2 1 0 2.001436 1.982955 -0.054689 3 1 0 1.011085 1.543208 -1.463074 4 1 0 2.694818 0.999113 -1.361834 5 6 0 1.352527 -0.068094 -0.005875 6 6 0 0.050327 0.209761 0.774524 7 1 0 -0.153184 -0.654975 1.404911 8 1 0 0.223203 1.060399 1.436569 9 6 0 -1.177821 0.454553 -0.106894 10 1 0 -0.884170 0.392849 -1.162206 11 6 0 -1.855609 1.786160 0.146058 12 1 0 -1.153430 2.593256 -0.064304 13 1 0 -2.170211 1.865049 1.187104 14 1 0 -2.728472 1.907737 -0.493741 15 6 0 2.475253 -0.491687 0.945659 16 1 0 2.212352 -1.429953 1.433748 17 1 0 2.631769 0.264517 1.715877 18 1 0 3.404261 -0.634957 0.395055 19 8 0 1.171510 -0.991065 -0.996155 20 8 0 -2.196377 -0.518141 0.110921 21 8 0 -1.650395 -1.815199 -0.081316 22 1 0 -1.517400 -1.858119 -1.037197 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2762895 1.1314116 0.9183092 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 505.8987999876 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 = 505.8841302384 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 2.06D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "42-mha-14-f08-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999827 -0.007312 -0.003098 0.016840 Ang= -2.13 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 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) = -462.010212699 A.U. after 18 cycles NFock= 18 Conv=0.62D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7544, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000129667 -0.000429557 0.000087600 2 1 0.000028042 0.000012574 -0.000241215 3 1 0.000232317 0.000032716 0.000110191 4 1 -0.000150164 0.000169039 0.000060713 5 6 0.000575206 0.001245025 0.000757615 6 6 -0.000424934 -0.000381390 -0.000646668 7 1 0.000020690 0.000292219 -0.000068113 8 1 -0.000169351 0.000009550 -0.000131230 9 6 0.001099728 0.000203824 0.000363992 10 1 -0.000062297 -0.000059884 0.000324131 11 6 0.000048992 0.000351938 0.000134343 12 1 -0.000266076 -0.000019868 -0.000000318 13 1 0.000113997 -0.000112986 -0.000169212 14 1 0.000157594 0.000031000 0.000114248 15 6 -0.000155582 -0.000307294 -0.000020291 16 1 0.000030852 0.000207707 -0.000061247 17 1 0.000037875 -0.000131532 -0.000051750 18 1 -0.000162344 0.000029551 0.000131262 19 8 0.000170714 -0.000291911 -0.000742840 20 8 -0.000033389 -0.001113125 -0.000370423 21 8 -0.000608112 0.000203247 -0.000553771 22 1 -0.000354090 0.000059157 0.000972983 ------------------------------------------------------------------- Cartesian Forces: Max 0.001245025 RMS 0.000381387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002148901 RMS 0.000368888 Search for a local minimum. Step number 9 out of a maximum of 118 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 8 9 DE= -7.40D-05 DEPred=-7.38D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 4.65D-01 DXNew= 8.5259D-01 1.3949D+00 Trust test= 1.00D+00 RLast= 4.65D-01 DXMaxT set to 8.53D-01 ITU= 1 1 1 1 1 0 -1 1 0 Eigenvalues --- -0.00051 0.00232 0.00238 0.00357 0.00561 Eigenvalues --- 0.00725 0.02097 0.03029 0.04089 0.04332 Eigenvalues --- 0.04808 0.04994 0.05485 0.05519 0.05584 Eigenvalues --- 0.05669 0.05746 0.05854 0.05940 0.07553 Eigenvalues --- 0.07720 0.08439 0.13056 0.14764 0.15935 Eigenvalues --- 0.15999 0.16000 0.16000 0.16007 0.16019 Eigenvalues --- 0.16105 0.16237 0.17035 0.17196 0.17483 Eigenvalues --- 0.18285 0.20257 0.23380 0.24634 0.26552 Eigenvalues --- 0.28137 0.28952 0.31011 0.32591 0.33699 Eigenvalues --- 0.34020 0.34073 0.34146 0.34163 0.34203 Eigenvalues --- 0.34236 0.34250 0.34393 0.34407 0.34498 Eigenvalues --- 0.35833 0.38560 0.44353 0.48960 0.55325 Use linear search instead of GDIIS. RFO step: Lambda=-8.16675903D-04 EMin=-5.05849601D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.15941317 RMS(Int)= 0.02769489 Iteration 2 RMS(Cart)= 0.06889442 RMS(Int)= 0.00111658 Iteration 3 RMS(Cart)= 0.00199899 RMS(Int)= 0.00003861 Iteration 4 RMS(Cart)= 0.00000156 RMS(Int)= 0.00003859 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003859 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05963 -0.00014 0.00000 0.00159 0.00159 2.06123 R2 2.05661 -0.00023 0.00000 0.00077 0.00077 2.05738 R3 2.05600 -0.00018 0.00000 0.00079 0.00079 2.05679 R4 2.94092 -0.00019 0.00000 -0.00140 -0.00140 2.93953 R5 2.91652 0.00033 0.00000 0.00075 0.00075 2.91728 R6 2.89403 -0.00015 0.00000 0.00388 0.00388 2.89792 R7 2.58091 0.00072 0.00000 0.00313 0.00313 2.58404 R8 2.05848 -0.00027 0.00000 0.00095 0.00095 2.05943 R9 2.06298 -0.00008 0.00000 0.00285 0.00285 2.06583 R10 2.89392 -0.00060 0.00000 -0.01576 -0.01576 2.87815 R11 2.07330 -0.00032 0.00000 0.00073 0.00073 2.07403 R12 2.86377 0.00019 0.00000 0.00705 0.00705 2.87082 R13 2.69313 0.00129 0.00000 0.00876 0.00876 2.70189 R14 2.06033 -0.00017 0.00000 0.00084 0.00084 2.06118 R15 2.06056 -0.00020 0.00000 0.00112 0.00112 2.06168 R16 2.05799 -0.00019 0.00000 -0.00010 -0.00010 2.05789 R17 2.05945 -0.00022 0.00000 0.00019 0.00019 2.05964 R18 2.06108 -0.00013 0.00000 0.00111 0.00111 2.06219 R19 2.05863 -0.00021 0.00000 0.00023 0.00023 2.05886 R20 2.68408 -0.00071 0.00000 -0.01687 -0.01687 2.66721 R21 1.82556 -0.00102 0.00000 -0.00321 -0.00321 1.82235 A1 1.90823 -0.00016 0.00000 -0.00321 -0.00320 1.90503 A2 1.90848 -0.00018 0.00000 -0.00291 -0.00295 1.90553 A3 1.87631 0.00023 0.00000 0.00774 0.00772 1.88404 A4 1.90336 -0.00013 0.00000 -0.00318 -0.00317 1.90019 A5 1.94237 0.00009 0.00000 -0.00391 -0.00390 1.93847 A6 1.92471 0.00014 0.00000 0.00550 0.00549 1.93019 A7 1.92413 0.00006 0.00000 0.00772 0.00770 1.93183 A8 1.90731 0.00027 0.00000 0.00756 0.00754 1.91485 A9 1.79829 -0.00024 0.00000 -0.00417 -0.00414 1.79415 A10 1.93283 -0.00031 0.00000 -0.00117 -0.00125 1.93159 A11 1.95678 0.00025 0.00000 -0.00633 -0.00633 1.95045 A12 1.93987 -0.00002 0.00000 -0.00316 -0.00317 1.93671 A13 1.88319 -0.00001 0.00000 0.00408 0.00407 1.88726 A14 1.88948 -0.00051 0.00000 0.00777 0.00769 1.89717 A15 1.99809 0.00107 0.00000 -0.00432 -0.00434 1.99375 A16 1.87255 0.00015 0.00000 0.00063 0.00062 1.87317 A17 1.88615 -0.00038 0.00000 0.00787 0.00789 1.89404 A18 1.92996 -0.00036 0.00000 -0.01534 -0.01532 1.91464 A19 1.90708 -0.00004 0.00000 -0.01642 -0.01641 1.89067 A20 1.98567 -0.00045 0.00000 -0.01549 -0.01554 1.97014 A21 1.95639 0.00077 0.00000 0.00341 0.00343 1.95983 A22 1.90676 0.00025 0.00000 0.01091 0.01066 1.91742 A23 1.87540 0.00002 0.00000 0.01803 0.01798 1.89338 A24 1.82819 -0.00053 0.00000 0.00265 0.00261 1.83080 A25 1.90732 0.00030 0.00000 0.01063 0.01062 1.91795 A26 1.93048 -0.00021 0.00000 -0.00369 -0.00369 1.92679 A27 1.93746 0.00002 0.00000 -0.00008 -0.00009 1.93738 A28 1.89280 -0.00002 0.00000 -0.00352 -0.00351 1.88929 A29 1.89674 -0.00015 0.00000 -0.00226 -0.00227 1.89446 A30 1.89818 0.00006 0.00000 -0.00122 -0.00122 1.89696 A31 1.91724 0.00000 0.00000 -0.00170 -0.00170 1.91554 A32 1.93072 0.00009 0.00000 0.00121 0.00121 1.93193 A33 1.92573 0.00003 0.00000 0.00221 0.00221 1.92794 A34 1.89153 -0.00006 0.00000 -0.00200 -0.00200 1.88953 A35 1.89532 -0.00001 0.00000 0.00125 0.00125 1.89657 A36 1.90258 -0.00006 0.00000 -0.00104 -0.00104 1.90154 A37 1.90483 0.00215 0.00000 0.01637 0.01637 1.92121 A38 1.80022 -0.00015 0.00000 -0.00781 -0.00781 1.79240 D1 1.09234 -0.00012 0.00000 -0.03410 -0.03409 1.05825 D2 -1.03581 0.00004 0.00000 -0.04253 -0.04256 -1.07838 D3 -3.09962 0.00007 0.00000 -0.04012 -0.04013 -3.13976 D4 -0.99683 -0.00013 0.00000 -0.03275 -0.03273 -1.02955 D5 -3.12498 0.00004 0.00000 -0.04118 -0.04120 3.11700 D6 1.09439 0.00006 0.00000 -0.03878 -0.03877 1.05562 D7 -3.11154 -0.00012 0.00000 -0.02986 -0.02983 -3.14137 D8 1.04349 0.00004 0.00000 -0.03829 -0.03830 1.00518 D9 -1.02032 0.00007 0.00000 -0.03589 -0.03587 -1.05620 D10 -3.01607 0.00010 0.00000 -0.13404 -0.13405 3.13307 D11 -0.99476 0.00001 0.00000 -0.12715 -0.12712 -1.12188 D12 1.16672 -0.00009 0.00000 -0.14421 -0.14423 1.02250 D13 -0.90308 0.00029 0.00000 -0.12019 -0.12020 -1.02329 D14 1.11823 0.00020 0.00000 -0.11329 -0.11328 1.00495 D15 -3.00348 0.00009 0.00000 -0.13036 -0.13038 -3.13385 D16 1.27459 0.00022 0.00000 -0.12992 -0.12992 1.14466 D17 -2.98729 0.00012 0.00000 -0.12303 -0.12299 -3.11029 D18 -0.82581 0.00002 0.00000 -0.14009 -0.14010 -0.96591 D19 -3.05554 0.00006 0.00000 -0.02086 -0.02086 -3.07640 D20 1.14020 0.00007 0.00000 -0.01806 -0.01806 1.12213 D21 -0.96653 0.00007 0.00000 -0.01901 -0.01901 -0.98554 D22 1.10474 -0.00001 0.00000 -0.03474 -0.03474 1.07001 D23 -0.98271 0.00001 0.00000 -0.03194 -0.03194 -1.01464 D24 -3.08943 0.00001 0.00000 -0.03288 -0.03288 -3.12231 D25 -1.08248 -0.00009 0.00000 -0.02330 -0.02330 -1.10578 D26 3.11325 -0.00007 0.00000 -0.02050 -0.02050 3.09276 D27 1.00653 -0.00008 0.00000 -0.02144 -0.02144 0.98509 D28 -0.00977 0.00023 0.00000 0.28581 0.28588 0.27610 D29 -2.14576 0.00026 0.00000 0.29464 0.29454 -1.85121 D30 2.06713 0.00071 0.00000 0.29962 0.29957 2.36671 D31 -2.10853 -0.00017 0.00000 0.27774 0.27783 -1.83070 D32 2.03867 -0.00015 0.00000 0.28657 0.28650 2.32517 D33 -0.03162 0.00030 0.00000 0.29155 0.29152 0.25990 D34 2.12991 0.00007 0.00000 0.28093 0.28105 2.41096 D35 -0.00607 0.00009 0.00000 0.28976 0.28972 0.28365 D36 -2.07637 0.00054 0.00000 0.29474 0.29475 -1.78162 D37 1.06276 -0.00015 0.00000 -0.03482 -0.03486 1.02789 D38 -1.01984 -0.00019 0.00000 -0.03489 -0.03493 -1.05477 D39 -3.12865 -0.00013 0.00000 -0.03082 -0.03086 3.12368 D40 -1.07340 0.00003 0.00000 -0.01094 -0.01088 -1.08428 D41 3.12719 0.00000 0.00000 -0.01102 -0.01095 3.11624 D42 1.01838 0.00006 0.00000 -0.00695 -0.00688 1.01150 D43 -3.07811 0.00017 0.00000 -0.03798 -0.03801 -3.11612 D44 1.12248 0.00014 0.00000 -0.03805 -0.03808 1.08440 D45 -0.98633 0.00020 0.00000 -0.03398 -0.03401 -1.02034 D46 -0.96331 -0.00022 0.00000 -0.07553 -0.07557 -1.03888 D47 1.13216 0.00020 0.00000 -0.08202 -0.08201 1.05015 D48 -3.12449 0.00023 0.00000 -0.06025 -0.06022 3.09847 D49 -1.24568 -0.00031 0.00000 -0.24192 -0.24192 -1.48760 Item Value Threshold Converged? Maximum Force 0.002149 0.000450 NO RMS Force 0.000369 0.000300 NO Maximum Displacement 1.100394 0.001800 NO RMS Displacement 0.212629 0.001200 NO Predicted change in Energy=-7.839141D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.599349 1.394620 -0.724359 2 1 0 1.593537 2.202211 0.008792 3 1 0 0.806967 1.566201 -1.450995 4 1 0 2.556658 1.388676 -1.242192 5 6 0 1.380315 0.055382 0.035996 6 6 0 0.022818 0.061358 0.771080 7 1 0 -0.091318 -0.895356 1.280339 8 1 0 0.043731 0.838690 1.539444 9 6 0 -1.180089 0.271420 -0.139182 10 1 0 -0.863564 0.096172 -1.175361 11 6 0 -1.782153 1.660323 -0.011345 12 1 0 -1.031714 2.413829 -0.253739 13 1 0 -2.123391 1.834272 1.010205 14 1 0 -2.627178 1.783153 -0.687176 15 6 0 2.530292 -0.172195 1.024642 16 1 0 2.412617 -1.141034 1.509841 17 1 0 2.533197 0.598875 1.796845 18 1 0 3.487880 -0.156362 0.505233 19 8 0 1.408372 -0.871545 -0.968917 20 8 0 -2.252884 -0.623621 0.164584 21 8 0 -1.823532 -1.960590 0.022107 22 1 0 -1.951864 -2.125239 -0.919374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090755 0.000000 3 H 1.088719 1.776001 0.000000 4 H 1.088406 1.776064 1.771026 0.000000 5 C 1.555530 2.157563 2.196006 2.189799 0.000000 6 C 2.549387 2.762516 2.795900 3.497911 1.543756 7 H 3.481546 3.748398 3.785019 4.311814 2.148953 8 H 2.802465 2.569822 3.170887 3.788771 2.158792 9 C 3.054388 3.382728 2.710295 4.053167 2.575466 10 H 2.820516 3.446006 2.242237 3.656904 2.550302 11 C 3.466056 3.418967 2.963949 4.518192 3.546728 12 H 2.860553 2.646818 2.352157 3.860620 3.385867 13 H 4.130471 3.867009 3.836191 5.212936 4.048392 14 H 4.244511 4.298187 3.524747 5.228366 4.423592 15 C 2.525979 2.747228 3.481472 2.752371 1.533513 16 H 3.476003 3.755174 4.321318 3.740838 2.160852 17 H 2.803881 2.578911 3.803164 3.140077 2.173732 18 H 2.735689 3.065593 3.739164 2.511536 2.169528 19 O 2.287309 3.230816 2.556695 2.549870 1.367417 20 O 4.438830 4.775411 4.094887 5.400004 3.698339 21 O 4.850852 5.385671 4.639807 5.657040 3.785363 22 H 5.003854 5.670818 4.639018 5.725257 4.095272 6 7 8 9 10 6 C 0.000000 7 H 1.089804 0.000000 8 H 1.093191 1.758491 0.000000 9 C 1.523052 2.135844 2.153443 0.000000 10 H 2.139046 2.758615 2.957141 1.097528 0.000000 11 C 2.535114 3.325488 2.532565 1.519170 2.155298 12 H 2.774241 3.766756 2.617852 2.150594 2.499839 13 H 2.794032 3.413673 2.442886 2.157178 3.063471 14 H 3.480455 4.180445 3.603277 2.163262 2.488889 15 C 2.531061 2.731517 2.733111 3.913848 4.053430 16 H 2.775366 2.526404 3.087362 4.197837 4.412976 17 H 2.764619 3.063916 2.514201 4.200466 4.541443 18 H 3.482059 3.735982 3.731204 4.731617 4.671535 19 O 2.411982 2.703477 3.328516 2.948721 2.478061 20 O 2.452723 2.447676 3.050087 1.429777 2.060041 21 O 2.838704 2.391326 3.691200 2.328498 2.566270 22 H 3.396794 3.132568 4.337402 2.635964 2.486884 11 12 13 14 15 11 C 0.000000 12 H 1.090727 0.000000 13 H 1.090993 1.767823 0.000000 14 H 1.088991 1.769499 1.771304 0.000000 15 C 4.798810 4.583630 5.067828 5.775224 0.000000 16 H 5.268559 5.254587 5.447701 6.227142 1.089916 17 H 4.797757 4.495280 4.881477 5.848277 1.091263 18 H 5.598255 5.254394 5.975281 6.525144 1.089500 19 O 4.184107 4.154417 4.869467 4.838643 2.392085 20 O 2.338576 3.300356 2.602514 2.580340 4.880805 21 O 3.621305 4.454056 3.932840 3.894168 4.812403 22 H 3.896639 4.678983 4.407995 3.973096 5.261493 16 17 18 19 20 16 H 0.000000 17 H 1.767539 0.000000 18 H 1.770595 1.774842 0.000000 19 O 2.688006 3.328183 2.647444 0.000000 20 O 4.883066 5.202436 5.769813 3.840714 0.000000 21 O 4.563988 5.355525 5.630253 3.551528 1.411428 22 H 5.091016 5.908842 5.957919 3.586836 1.876282 21 22 21 O 0.000000 22 H 0.964347 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.800926 1.178799 -0.678290 2 1 0 1.936216 1.911753 0.118091 3 1 0 1.032508 1.533347 -1.363227 4 1 0 2.735654 1.067892 -1.224742 5 6 0 1.386857 -0.169912 -0.023158 6 6 0 0.061007 -0.015124 0.752306 7 1 0 -0.193615 -0.982310 1.185195 8 1 0 0.218541 0.680875 1.580457 9 6 0 -1.109971 0.457020 -0.099502 10 1 0 -0.844079 0.323764 -1.155963 11 6 0 -1.482490 1.906760 0.160040 12 1 0 -0.626925 2.551918 -0.043593 13 1 0 -1.773252 2.043843 1.202600 14 1 0 -2.309659 2.217204 -0.476606 15 6 0 2.504242 -0.657737 0.906971 16 1 0 2.243770 -1.634247 1.315015 17 1 0 2.643076 0.034581 1.739002 18 1 0 3.442659 -0.747123 0.360717 19 8 0 1.249709 -1.000541 -1.100690 20 8 0 -2.305037 -0.282381 0.163868 21 8 0 -2.095089 -1.652824 -0.100590 22 1 0 -2.264983 -1.714357 -1.047857 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3141140 1.0783944 0.8873169 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 502.9409526274 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 = 502.9261604524 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.97D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "42-mha-14-f08-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998667 -0.024798 -0.003600 0.045131 Ang= -5.92 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. Restarting incremental Fock formation. SCF Done: E(UwB97XD) = -462.010539485 A.U. after 23 cycles NFock= 23 Conv=0.39D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7543 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7543, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000619156 0.000329892 -0.000001392 2 1 -0.000056715 -0.000539757 -0.000086864 3 1 0.001344599 0.000051682 0.000110554 4 1 -0.000260123 -0.000543034 0.000512720 5 6 0.000834875 0.001050311 0.001126489 6 6 0.001174549 0.000011922 0.002050902 7 1 0.001135341 0.000104440 -0.000825869 8 1 0.000945778 -0.001121253 0.000214216 9 6 0.001131112 -0.000083702 -0.001429337 10 1 -0.002861825 -0.001236390 0.000464334 11 6 -0.001915463 -0.001194831 -0.000929581 12 1 -0.000755445 -0.001144198 0.000339563 13 1 0.000101964 -0.000405310 -0.000468617 14 1 -0.000090633 0.000223765 0.000066656 15 6 -0.000663820 0.000546632 -0.000074753 16 1 0.000188850 0.000162705 -0.000109805 17 1 -0.000076727 -0.000317225 -0.000476293 18 1 -0.000466033 -0.000099086 -0.000107663 19 8 -0.000242115 -0.000210598 -0.000061300 20 8 -0.003103904 0.007267974 0.000742195 21 8 0.003086233 -0.002944513 -0.001571006 22 1 -0.000069653 0.000090575 0.000514851 ------------------------------------------------------------------- Cartesian Forces: Max 0.007267974 RMS 0.001366268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005582672 RMS 0.001334934 Search for a local minimum. Step number 10 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -3.27D-04 DEPred=-7.84D-04 R= 4.17D-01 Trust test= 4.17D-01 RLast= 1.00D+00 DXMaxT set to 8.53D-01 ITU= 0 1 1 1 1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00026 0.00236 0.00242 0.00392 0.00605 Eigenvalues --- 0.00770 0.02248 0.03632 0.04335 0.04636 Eigenvalues --- 0.04844 0.05398 0.05487 0.05506 0.05596 Eigenvalues --- 0.05677 0.05709 0.05839 0.06251 0.07507 Eigenvalues --- 0.08173 0.08946 0.13044 0.15644 0.15955 Eigenvalues --- 0.15999 0.16000 0.16004 0.16012 0.16035 Eigenvalues --- 0.16148 0.16247 0.17170 0.17188 0.18348 Eigenvalues --- 0.18581 0.20531 0.24948 0.26450 0.27560 Eigenvalues --- 0.28946 0.30846 0.32104 0.33696 0.33869 Eigenvalues --- 0.34021 0.34076 0.34163 0.34201 0.34229 Eigenvalues --- 0.34245 0.34341 0.34405 0.34465 0.35626 Eigenvalues --- 0.37040 0.44518 0.46805 0.49089 0.55921 RFO step: Lambda=-7.19323531D-04 EMin= 2.56248829D-04 Quartic linear search produced a step of -0.17091. Iteration 1 RMS(Cart)= 0.07184851 RMS(Int)= 0.00275022 Iteration 2 RMS(Cart)= 0.00301957 RMS(Int)= 0.00001685 Iteration 3 RMS(Cart)= 0.00000692 RMS(Int)= 0.00001631 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001631 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06123 -0.00046 -0.00027 -0.00028 -0.00055 2.06068 R2 2.05738 -0.00104 -0.00013 -0.00116 -0.00129 2.05609 R3 2.05679 -0.00047 -0.00014 -0.00051 -0.00065 2.05614 R4 2.93953 -0.00063 0.00024 -0.00317 -0.00293 2.93659 R5 2.91728 0.00068 -0.00013 -0.00028 -0.00041 2.91687 R6 2.89792 -0.00130 -0.00066 -0.00115 -0.00182 2.89610 R7 2.58404 0.00018 -0.00054 0.00139 0.00085 2.58490 R8 2.05943 -0.00060 -0.00016 -0.00117 -0.00133 2.05810 R9 2.06583 -0.00063 -0.00049 0.00007 -0.00042 2.06541 R10 2.87815 0.00497 0.00269 0.00197 0.00466 2.88281 R11 2.07403 -0.00107 -0.00012 -0.00244 -0.00256 2.07147 R12 2.87082 -0.00133 -0.00120 -0.00038 -0.00159 2.86923 R13 2.70189 -0.00277 -0.00150 0.00079 -0.00071 2.70118 R14 2.06118 -0.00139 -0.00014 -0.00141 -0.00155 2.05962 R15 2.06168 -0.00054 -0.00019 -0.00051 -0.00070 2.06098 R16 2.05789 0.00005 0.00002 -0.00018 -0.00016 2.05773 R17 2.05964 -0.00021 -0.00003 -0.00026 -0.00029 2.05935 R18 2.06219 -0.00056 -0.00019 -0.00072 -0.00091 2.06128 R19 2.05886 -0.00036 -0.00004 -0.00049 -0.00053 2.05833 R20 2.66721 0.00373 0.00288 0.00316 0.00605 2.67326 R21 1.82235 -0.00051 0.00055 -0.00215 -0.00161 1.82075 A1 1.90503 0.00002 0.00055 0.00058 0.00112 1.90615 A2 1.90553 0.00047 0.00050 0.00037 0.00088 1.90641 A3 1.88404 -0.00038 -0.00132 0.00135 0.00003 1.88406 A4 1.90019 -0.00012 0.00054 -0.00197 -0.00143 1.89876 A5 1.93847 0.00117 0.00067 0.00287 0.00353 1.94200 A6 1.93019 -0.00114 -0.00094 -0.00315 -0.00409 1.92611 A7 1.93183 0.00296 -0.00132 0.01470 0.01339 1.94522 A8 1.91485 -0.00191 -0.00129 -0.00351 -0.00480 1.91005 A9 1.79415 -0.00015 0.00071 0.00248 0.00319 1.79734 A10 1.93159 -0.00096 0.00021 -0.00278 -0.00256 1.92902 A11 1.95045 -0.00059 0.00108 -0.00698 -0.00595 1.94450 A12 1.93671 0.00072 0.00054 -0.00332 -0.00280 1.93391 A13 1.88726 -0.00225 -0.00069 -0.01247 -0.01315 1.87411 A14 1.89717 -0.00202 -0.00131 0.00479 0.00342 1.90059 A15 1.99375 0.00495 0.00074 0.00571 0.00642 2.00017 A16 1.87317 0.00069 -0.00011 -0.00055 -0.00065 1.87252 A17 1.89404 -0.00147 -0.00135 -0.00126 -0.00260 1.89144 A18 1.91464 -0.00014 0.00262 0.00318 0.00574 1.92038 A19 1.89067 0.00025 0.00280 0.00207 0.00481 1.89548 A20 1.97014 0.00329 0.00266 0.00466 0.00728 1.97741 A21 1.95983 -0.00041 -0.00059 -0.00329 -0.00386 1.95596 A22 1.91742 -0.00060 -0.00182 0.00707 0.00522 1.92264 A23 1.89338 -0.00010 -0.00307 -0.00329 -0.00634 1.88704 A24 1.83080 -0.00261 -0.00045 -0.00747 -0.00789 1.82291 A25 1.91795 -0.00036 -0.00182 0.00168 -0.00014 1.91781 A26 1.92679 -0.00044 0.00063 -0.00273 -0.00210 1.92469 A27 1.93738 0.00050 0.00002 0.00271 0.00272 1.94010 A28 1.88929 0.00032 0.00060 -0.00201 -0.00141 1.88788 A29 1.89446 0.00003 0.00039 0.00024 0.00062 1.89509 A30 1.89696 -0.00004 0.00021 0.00003 0.00024 1.89720 A31 1.91554 0.00028 0.00029 0.00135 0.00164 1.91718 A32 1.93193 -0.00011 -0.00021 -0.00010 -0.00030 1.93163 A33 1.92794 -0.00047 -0.00038 -0.00204 -0.00242 1.92552 A34 1.88953 0.00003 0.00034 0.00027 0.00061 1.89014 A35 1.89657 0.00001 -0.00021 -0.00003 -0.00024 1.89633 A36 1.90154 0.00026 0.00018 0.00059 0.00076 1.90230 A37 1.92121 -0.00558 -0.00280 -0.01157 -0.01437 1.90683 A38 1.79240 -0.00009 0.00134 -0.00894 -0.00760 1.78480 D1 1.05825 -0.00027 0.00583 -0.04090 -0.03509 1.02316 D2 -1.07838 0.00026 0.00727 -0.04479 -0.03752 -1.11589 D3 -3.13976 0.00036 0.00686 -0.04070 -0.03381 3.10962 D4 -1.02955 -0.00074 0.00559 -0.04416 -0.03859 -1.06814 D5 3.11700 -0.00021 0.00704 -0.04805 -0.04101 3.07599 D6 1.05562 -0.00011 0.00663 -0.04395 -0.03731 1.01831 D7 -3.14137 -0.00060 0.00510 -0.04146 -0.03638 3.10543 D8 1.00518 -0.00008 0.00655 -0.04535 -0.03881 0.96638 D9 -1.05620 0.00003 0.00613 -0.04125 -0.03510 -1.09130 D10 3.13307 0.00146 0.02291 -0.03215 -0.00926 3.12381 D11 -1.12188 -0.00001 0.02173 -0.03698 -0.01527 -1.13715 D12 1.02250 0.00173 0.02465 -0.02528 -0.00063 1.02187 D13 -1.02329 0.00040 0.02054 -0.02851 -0.00797 -1.03126 D14 1.00495 -0.00107 0.01936 -0.03333 -0.01399 0.99097 D15 -3.13385 0.00067 0.02228 -0.02163 0.00066 -3.13320 D16 1.14466 0.00020 0.02221 -0.03996 -0.01774 1.12693 D17 -3.11029 -0.00126 0.02102 -0.04478 -0.02375 -3.13404 D18 -0.96591 0.00047 0.02394 -0.03308 -0.00911 -0.97502 D19 -3.07640 0.00095 0.00357 -0.01105 -0.00749 -3.08389 D20 1.12213 0.00080 0.00309 -0.01218 -0.00910 1.11304 D21 -0.98554 0.00086 0.00325 -0.01150 -0.00826 -0.99379 D22 1.07001 -0.00084 0.00594 -0.02533 -0.01939 1.05061 D23 -1.01464 -0.00100 0.00546 -0.02646 -0.02101 -1.03565 D24 -3.12231 -0.00094 0.00562 -0.02579 -0.02017 3.14071 D25 -1.10578 0.00009 0.00398 -0.01188 -0.00789 -1.11367 D26 3.09276 -0.00006 0.00350 -0.01301 -0.00950 3.08325 D27 0.98509 -0.00001 0.00366 -0.01234 -0.00866 0.97642 D28 0.27610 0.00024 -0.04886 0.15740 0.10852 0.38463 D29 -1.85121 -0.00133 -0.05034 0.14394 0.09359 -1.75762 D30 2.36671 0.00004 -0.05120 0.15264 0.10144 2.46814 D31 -1.83070 0.00093 -0.04748 0.17049 0.12301 -1.70770 D32 2.32517 -0.00064 -0.04897 0.15704 0.10808 2.43324 D33 0.25990 0.00072 -0.04982 0.16574 0.11592 0.37582 D34 2.41096 0.00101 -0.04804 0.17011 0.12208 2.53304 D35 0.28365 -0.00056 -0.04952 0.15665 0.10714 0.39079 D36 -1.78162 0.00081 -0.05038 0.16535 0.11499 -1.66663 D37 1.02789 0.00069 0.00596 -0.02550 -0.01952 1.00838 D38 -1.05477 0.00080 0.00597 -0.02237 -0.01638 -1.07115 D39 3.12368 0.00081 0.00527 -0.02238 -0.01708 3.10660 D40 -1.08428 -0.00143 0.00186 -0.03631 -0.03448 -1.11876 D41 3.11624 -0.00132 0.00187 -0.03318 -0.03134 3.08489 D42 1.01150 -0.00131 0.00118 -0.03319 -0.03204 0.97946 D43 -3.11612 0.00036 0.00650 -0.03185 -0.02535 -3.14146 D44 1.08440 0.00048 0.00651 -0.02872 -0.02221 1.06220 D45 -1.02034 0.00049 0.00581 -0.02872 -0.02291 -1.04324 D46 -1.03888 0.00053 0.01292 -0.07033 -0.05740 -1.09628 D47 1.05015 0.00053 0.01402 -0.07197 -0.05797 0.99219 D48 3.09847 -0.00155 0.01029 -0.06920 -0.05891 3.03956 D49 -1.48760 -0.00023 0.04135 -0.15694 -0.11559 -1.60319 Item Value Threshold Converged? Maximum Force 0.005583 0.000450 NO RMS Force 0.001335 0.000300 NO Maximum Displacement 0.428569 0.001800 NO RMS Displacement 0.072369 0.001200 NO Predicted change in Energy=-4.008085D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.600108 1.443565 -0.686916 2 1 0 1.541349 2.230843 0.065314 3 1 0 0.834872 1.611802 -1.441853 4 1 0 2.577087 1.476657 -1.164722 5 6 0 1.394745 0.080117 0.029800 6 6 0 0.036136 0.025351 0.760346 7 1 0 -0.046216 -0.958201 1.220765 8 1 0 0.038169 0.762560 1.567254 9 6 0 -1.177552 0.238391 -0.138977 10 1 0 -0.893682 0.002486 -1.171141 11 6 0 -1.743616 1.645065 -0.060448 12 1 0 -0.973714 2.369745 -0.324993 13 1 0 -2.079680 1.861131 0.954359 14 1 0 -2.584916 1.768742 -0.740618 15 6 0 2.544543 -0.156438 1.015050 16 1 0 2.438660 -1.136952 1.478687 17 1 0 2.537608 0.597592 1.803212 18 1 0 3.501409 -0.118002 0.496077 19 8 0 1.444605 -0.818865 -0.999960 20 8 0 -2.271080 -0.606879 0.225578 21 8 0 -1.892134 -1.959187 0.055779 22 1 0 -2.178653 -2.140286 -0.846128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090462 0.000000 3 H 1.088035 1.775915 0.000000 4 H 1.088063 1.776102 1.769287 0.000000 5 C 1.553977 2.156009 2.196652 2.185209 0.000000 6 C 2.559669 2.759154 2.829221 3.502657 1.543539 7 H 3.481107 3.745054 3.804046 4.301255 2.138427 8 H 2.825722 2.582872 3.226558 3.797333 2.160970 9 C 3.077024 3.376984 2.762896 4.084454 2.582682 10 H 2.920646 3.524737 2.377201 3.770870 2.585572 11 C 3.407867 3.339154 2.925404 4.462764 3.508065 12 H 2.759231 2.548956 2.256732 3.756453 3.313287 13 H 4.050801 3.746858 3.781351 5.130673 4.012287 14 H 4.197981 4.229554 3.494469 5.187625 4.391206 15 C 2.519654 2.758170 3.476495 2.723869 1.532550 16 H 3.471610 3.760961 4.319414 3.719910 2.161086 17 H 2.792008 2.584633 3.802417 3.095633 2.172304 18 H 2.730002 3.089411 3.722662 2.481040 2.166726 19 O 2.289273 3.231855 2.544639 2.564973 1.367868 20 O 4.474714 4.755309 4.165311 5.456994 3.734778 21 O 4.932147 5.417125 4.736183 5.767892 3.868205 22 H 5.210410 5.811705 4.849164 5.983381 4.297280 6 7 8 9 10 6 C 0.000000 7 H 1.089101 0.000000 8 H 1.092970 1.757326 0.000000 9 C 1.525519 2.135569 2.159619 0.000000 10 H 2.143765 2.713362 2.990797 1.096173 0.000000 11 C 2.542577 3.361499 2.569628 1.518331 2.157335 12 H 2.773796 3.784818 2.680960 2.149144 2.515211 13 H 2.807919 3.486342 2.463287 2.154647 3.062499 14 H 3.487438 4.210491 3.635828 2.164398 2.482999 15 C 2.527849 2.719774 2.726059 3.916843 4.077508 16 H 2.763888 2.504612 3.062409 4.193494 4.407313 17 H 2.769908 3.071788 2.515966 4.207557 4.579812 18 H 3.478290 3.717089 3.730529 4.735292 4.702229 19 O 2.407314 2.678354 3.327095 2.955467 2.484252 20 O 2.451314 2.462489 3.001348 1.429401 2.054111 21 O 2.855351 2.401370 3.663132 2.319032 2.520000 22 H 3.489417 3.196351 4.377811 2.675887 2.519575 11 12 13 14 15 11 C 0.000000 12 H 1.089906 0.000000 13 H 1.090623 1.765954 0.000000 14 H 1.088904 1.769158 1.771086 0.000000 15 C 4.773931 4.533811 5.045563 5.753263 0.000000 16 H 5.253569 5.214833 5.447827 6.213267 1.089761 17 H 4.785322 4.472042 4.861731 5.838057 1.090783 18 H 5.561333 5.185534 5.939322 6.490961 1.089222 19 O 4.137438 4.058458 4.839662 4.795832 2.389339 20 O 2.330511 3.293414 2.580470 2.583718 4.900652 21 O 3.609183 4.441637 3.929052 3.874487 4.884076 22 H 3.890429 4.697216 4.388950 3.931499 5.450524 16 17 18 19 20 16 H 0.000000 17 H 1.767413 0.000000 18 H 1.770090 1.774708 0.000000 19 O 2.689427 3.325474 2.638140 0.000000 20 O 4.902338 5.202227 5.799466 3.918315 0.000000 21 O 4.632117 5.404928 5.716129 3.680861 1.414628 22 H 5.266025 6.062845 6.176913 3.859769 1.873081 21 22 21 O 0.000000 22 H 0.963497 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.839378 1.192250 -0.596948 2 1 0 1.932631 1.885089 0.239943 3 1 0 1.108632 1.580421 -1.303455 4 1 0 2.800695 1.105482 -1.099166 5 6 0 1.398926 -0.186216 -0.030663 6 6 0 0.061271 -0.081742 0.732408 7 1 0 -0.192404 -1.081326 1.082582 8 1 0 0.205873 0.545008 1.616069 9 6 0 -1.104041 0.446911 -0.098123 10 1 0 -0.879354 0.285026 -1.158738 11 6 0 -1.405324 1.913360 0.155026 12 1 0 -0.520088 2.514675 -0.051545 13 1 0 -1.685128 2.067177 1.197863 14 1 0 -2.218081 2.262921 -0.479752 15 6 0 2.498134 -0.736377 0.884638 16 1 0 2.221904 -1.729165 1.239103 17 1 0 2.636747 -0.089424 1.751845 18 1 0 3.440168 -0.809577 0.342772 19 8 0 1.273540 -0.954548 -1.155389 20 8 0 -2.328215 -0.226053 0.204704 21 8 0 -2.202157 -1.595445 -0.127028 22 1 0 -2.527003 -1.617056 -1.033854 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3460106 1.0576016 0.8760299 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 502.0271463466 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 = 502.0123805642 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.99D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "42-mha-14-f08-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999821 -0.015095 0.000475 0.011402 Ang= -2.17 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 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) = -462.011013062 A.U. after 19 cycles NFock= 19 Conv=0.43D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7543 S= 0.5021 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7543, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000699960 0.000011315 -0.000166508 2 1 -0.000032248 -0.000313820 -0.000111562 3 1 0.000751327 -0.000154910 -0.000013541 4 1 -0.000071328 -0.000432926 0.000325807 5 6 -0.000188274 0.000632499 0.000720089 6 6 0.000411644 0.000193534 0.000815498 7 1 0.000314727 -0.000286363 -0.000394811 8 1 0.000284334 -0.000585158 0.000074893 9 6 0.000508618 0.000318674 -0.001087076 10 1 -0.001288110 -0.000329739 0.000294552 11 6 -0.000701767 -0.000195455 -0.000384127 12 1 -0.001185266 -0.000556322 0.000435500 13 1 -0.000075629 -0.000264406 -0.000171038 14 1 -0.000016878 -0.000076204 0.000060733 15 6 -0.000210196 0.000249532 0.000193656 16 1 0.000151031 0.000095659 -0.000024706 17 1 -0.000049768 -0.000125915 -0.000223143 18 1 -0.000250003 -0.000072291 -0.000055414 19 8 0.000401982 -0.000177647 -0.000644876 20 8 -0.000988805 0.004803456 0.000794627 21 8 0.001434007 -0.002781865 -0.000677247 22 1 0.000100642 0.000048351 0.000238694 ------------------------------------------------------------------- Cartesian Forces: Max 0.004803456 RMS 0.000836049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004363761 RMS 0.000931529 Search for a local minimum. Step number 11 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 11 DE= -4.74D-04 DEPred=-4.01D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 3.96D-01 DXNew= 1.4339D+00 1.1877D+00 Trust test= 1.18D+00 RLast= 3.96D-01 DXMaxT set to 1.19D+00 ITU= 1 0 1 1 1 1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00060 0.00221 0.00237 0.00385 0.00686 Eigenvalues --- 0.00805 0.02213 0.03013 0.03822 0.04372 Eigenvalues --- 0.04824 0.05397 0.05478 0.05515 0.05583 Eigenvalues --- 0.05673 0.05727 0.05796 0.06178 0.07270 Eigenvalues --- 0.07902 0.08689 0.13060 0.15204 0.15824 Eigenvalues --- 0.15997 0.15999 0.16004 0.16011 0.16064 Eigenvalues --- 0.16125 0.16252 0.17108 0.17203 0.17622 Eigenvalues --- 0.18530 0.19866 0.22227 0.26464 0.27420 Eigenvalues --- 0.27923 0.29002 0.31102 0.32395 0.33706 Eigenvalues --- 0.34021 0.34073 0.34107 0.34167 0.34209 Eigenvalues --- 0.34238 0.34248 0.34382 0.34406 0.34601 Eigenvalues --- 0.35939 0.40181 0.44908 0.48953 0.55895 RFO step: Lambda=-1.32790791D-03 EMin= 6.03162876D-04 Quartic linear search produced a step of 0.32027. Iteration 1 RMS(Cart)= 0.11838226 RMS(Int)= 0.00306374 Iteration 2 RMS(Cart)= 0.00603313 RMS(Int)= 0.00023650 Iteration 3 RMS(Cart)= 0.00001339 RMS(Int)= 0.00023639 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023639 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06068 -0.00030 -0.00018 -0.00231 -0.00249 2.05819 R2 2.05609 -0.00054 -0.00041 -0.00315 -0.00356 2.05252 R3 2.05614 -0.00022 -0.00021 -0.00160 -0.00181 2.05433 R4 2.93659 -0.00062 -0.00094 -0.00542 -0.00636 2.93023 R5 2.91687 0.00105 -0.00013 0.00402 0.00389 2.92075 R6 2.89610 -0.00036 -0.00058 -0.00538 -0.00597 2.89013 R7 2.58490 0.00062 0.00027 0.00250 0.00278 2.58767 R8 2.05810 0.00007 -0.00043 -0.00090 -0.00133 2.05677 R9 2.06541 -0.00034 -0.00013 -0.00276 -0.00289 2.06252 R10 2.88281 0.00219 0.00149 0.01715 0.01865 2.90146 R11 2.07147 -0.00054 -0.00082 -0.00406 -0.00488 2.06659 R12 2.86923 -0.00028 -0.00051 -0.00596 -0.00647 2.86276 R13 2.70118 -0.00155 -0.00023 -0.00522 -0.00545 2.69573 R14 2.05962 -0.00131 -0.00050 -0.00659 -0.00709 2.05253 R15 2.06098 -0.00019 -0.00022 -0.00170 -0.00193 2.05905 R16 2.05773 -0.00003 -0.00005 -0.00041 -0.00047 2.05726 R17 2.05935 -0.00011 -0.00009 -0.00077 -0.00087 2.05848 R18 2.06128 -0.00025 -0.00029 -0.00192 -0.00221 2.05907 R19 2.05833 -0.00020 -0.00017 -0.00125 -0.00142 2.05691 R20 2.67326 0.00308 0.00194 0.02451 0.02644 2.69970 R21 1.82075 -0.00026 -0.00051 0.00001 -0.00050 1.82024 A1 1.90615 0.00011 0.00036 0.00657 0.00691 1.91307 A2 1.90641 0.00031 0.00028 0.00308 0.00330 1.90972 A3 1.88406 -0.00008 0.00001 -0.00301 -0.00304 1.88103 A4 1.89876 0.00006 -0.00046 -0.00014 -0.00058 1.89818 A5 1.94200 0.00045 0.00113 0.00714 0.00827 1.95027 A6 1.92611 -0.00084 -0.00131 -0.01346 -0.01479 1.91132 A7 1.94522 0.00240 0.00429 0.02554 0.02972 1.97495 A8 1.91005 -0.00109 -0.00154 -0.01496 -0.01639 1.89366 A9 1.79734 -0.00063 0.00102 -0.00208 -0.00131 1.79602 A10 1.92902 -0.00119 -0.00082 -0.01114 -0.01180 1.91722 A11 1.94450 0.00002 -0.00190 0.00654 0.00444 1.94894 A12 1.93391 0.00054 -0.00090 -0.00334 -0.00429 1.92962 A13 1.87411 -0.00184 -0.00421 -0.02758 -0.03153 1.84258 A14 1.90059 -0.00121 0.00110 -0.00218 -0.00210 1.89849 A15 2.00017 0.00436 0.00205 0.03678 0.03850 2.03867 A16 1.87252 0.00065 -0.00021 -0.00501 -0.00527 1.86726 A17 1.89144 -0.00131 -0.00083 -0.01975 -0.02006 1.87138 A18 1.92038 -0.00086 0.00184 0.01413 0.01539 1.93577 A19 1.89548 -0.00015 0.00154 0.02631 0.02719 1.92267 A20 1.97741 0.00287 0.00233 0.02712 0.02877 2.00618 A21 1.95596 -0.00105 -0.00124 -0.01597 -0.01674 1.93923 A22 1.92264 -0.00042 0.00167 0.00543 0.00585 1.92849 A23 1.88704 0.00048 -0.00203 -0.01458 -0.01649 1.87055 A24 1.82291 -0.00185 -0.00253 -0.03202 -0.03436 1.78855 A25 1.91781 0.00073 -0.00004 0.00506 0.00502 1.92283 A26 1.92469 -0.00037 -0.00067 -0.00401 -0.00469 1.92000 A27 1.94010 -0.00017 0.00087 -0.00290 -0.00204 1.93806 A28 1.88788 -0.00009 -0.00045 0.00213 0.00169 1.88956 A29 1.89509 -0.00017 0.00020 0.00136 0.00155 1.89664 A30 1.89720 0.00006 0.00008 -0.00149 -0.00143 1.89577 A31 1.91718 0.00024 0.00053 0.00377 0.00430 1.92148 A32 1.93163 -0.00009 -0.00010 -0.00134 -0.00145 1.93018 A33 1.92552 -0.00025 -0.00077 -0.00513 -0.00590 1.91962 A34 1.89014 -0.00001 0.00019 0.00211 0.00230 1.89244 A35 1.89633 -0.00003 -0.00008 -0.00109 -0.00116 1.89517 A36 1.90230 0.00015 0.00024 0.00180 0.00203 1.90434 A37 1.90683 -0.00195 -0.00460 -0.01608 -0.02069 1.88615 A38 1.78480 0.00002 -0.00243 -0.00640 -0.00884 1.77597 D1 1.02316 -0.00046 -0.01124 -0.04280 -0.05413 0.96903 D2 -1.11589 0.00019 -0.01202 -0.03546 -0.04743 -1.16332 D3 3.10962 0.00038 -0.01083 -0.02384 -0.03467 3.07495 D4 -1.06814 -0.00081 -0.01236 -0.05322 -0.06566 -1.13380 D5 3.07599 -0.00016 -0.01313 -0.04588 -0.05896 3.01703 D6 1.01831 0.00003 -0.01195 -0.03426 -0.04620 0.97211 D7 3.10543 -0.00062 -0.01165 -0.04869 -0.06039 3.04504 D8 0.96638 0.00003 -0.01243 -0.04135 -0.05370 0.91268 D9 -1.09130 0.00022 -0.01124 -0.02973 -0.04093 -1.13223 D10 3.12381 0.00068 -0.00296 0.07028 0.06723 -3.09214 D11 -1.13715 -0.00015 -0.00489 0.04860 0.04381 -1.09334 D12 1.02187 0.00090 -0.00020 0.09182 0.09180 1.11367 D13 -1.03126 0.00011 -0.00255 0.06098 0.05825 -0.97300 D14 0.99097 -0.00072 -0.00448 0.03930 0.03483 1.02580 D15 -3.13320 0.00034 0.00021 0.08252 0.08282 -3.05037 D16 1.12693 -0.00002 -0.00568 0.05331 0.04743 1.17435 D17 -3.13404 -0.00086 -0.00761 0.03162 0.02400 -3.11004 D18 -0.97502 0.00020 -0.00292 0.07484 0.07199 -0.90302 D19 -3.08389 0.00089 -0.00240 0.01317 0.01081 -3.07308 D20 1.11304 0.00080 -0.00291 0.00900 0.00611 1.11915 D21 -0.99379 0.00084 -0.00264 0.01100 0.00838 -0.98542 D22 1.05061 -0.00061 -0.00621 -0.00143 -0.00766 1.04295 D23 -1.03565 -0.00070 -0.00673 -0.00560 -0.01235 -1.04800 D24 3.14071 -0.00065 -0.00646 -0.00360 -0.01009 3.13061 D25 -1.11367 -0.00018 -0.00253 0.00047 -0.00206 -1.11573 D26 3.08325 -0.00027 -0.00304 -0.00371 -0.00675 3.07650 D27 0.97642 -0.00022 -0.00277 -0.00171 -0.00449 0.97193 D28 0.38463 -0.00013 0.03476 -0.13092 -0.09609 0.28853 D29 -1.75762 -0.00143 0.02997 -0.17540 -0.14598 -1.90361 D30 2.46814 -0.00028 0.03249 -0.14161 -0.10938 2.35876 D31 -1.70770 0.00034 0.03940 -0.10529 -0.06559 -1.77328 D32 2.43324 -0.00096 0.03461 -0.14978 -0.11548 2.31776 D33 0.37582 0.00019 0.03713 -0.11598 -0.07888 0.29695 D34 2.53304 0.00080 0.03910 -0.09573 -0.05607 2.47697 D35 0.39079 -0.00050 0.03431 -0.14022 -0.10596 0.28483 D36 -1.66663 0.00064 0.03683 -0.10642 -0.06936 -1.73598 D37 1.00838 0.00074 -0.00625 0.02748 0.02136 1.02974 D38 -1.07115 0.00063 -0.00525 0.02417 0.01907 -1.05208 D39 3.10660 0.00091 -0.00547 0.03064 0.02530 3.13190 D40 -1.11876 -0.00077 -0.01104 -0.02956 -0.04062 -1.15938 D41 3.08489 -0.00088 -0.01004 -0.03287 -0.04291 3.04198 D42 0.97946 -0.00060 -0.01026 -0.02640 -0.03667 0.94278 D43 -3.14146 -0.00014 -0.00812 0.00193 -0.00631 3.13541 D44 1.06220 -0.00026 -0.00711 -0.00137 -0.00860 1.05359 D45 -1.04324 0.00002 -0.00734 0.00510 -0.00237 -1.04561 D46 -1.09628 0.00089 -0.01838 0.02693 0.00876 -1.08752 D47 0.99219 0.00037 -0.01856 0.04029 0.02164 1.01383 D48 3.03956 -0.00081 -0.01887 0.02378 0.00479 3.04435 D49 -1.60319 0.00004 -0.03702 0.04775 0.01073 -1.59247 Item Value Threshold Converged? Maximum Force 0.004364 0.000450 NO RMS Force 0.000932 0.000300 NO Maximum Displacement 0.456301 0.001800 NO RMS Displacement 0.118211 0.001200 NO Predicted change in Energy=-8.262492D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.734406 1.426070 -0.711438 2 1 0 1.679266 2.225832 0.025841 3 1 0 1.040481 1.629015 -1.521994 4 1 0 2.741675 1.377616 -1.117466 5 6 0 1.401960 0.094026 0.009350 6 6 0 0.038330 0.120284 0.736459 7 1 0 -0.045268 -0.843310 1.235562 8 1 0 0.071230 0.882066 1.517386 9 6 0 -1.210837 0.287954 -0.140399 10 1 0 -0.969226 0.074515 -1.185392 11 6 0 -1.900932 1.631095 -0.019234 12 1 0 -1.215178 2.429935 -0.286300 13 1 0 -2.227975 1.790897 1.007771 14 1 0 -2.769779 1.684550 -0.673008 15 6 0 2.518351 -0.207945 1.010115 16 1 0 2.346254 -1.174345 1.482381 17 1 0 2.552290 0.554373 1.787918 18 1 0 3.478579 -0.237964 0.498426 19 8 0 1.412591 -0.817522 -1.012438 20 8 0 -2.237790 -0.622402 0.248918 21 8 0 -1.750353 -1.950781 0.052022 22 1 0 -2.040030 -2.134720 -0.848015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089146 0.000000 3 H 1.086148 1.777647 0.000000 4 H 1.087106 1.776326 1.766608 0.000000 5 C 1.550613 2.149830 2.198153 2.170750 0.000000 6 C 2.584213 2.762424 2.895028 3.510840 1.545595 7 H 3.479675 3.722510 3.859451 4.270399 2.115813 8 H 2.833681 2.572197 3.276463 3.784084 2.160097 9 C 3.208714 3.483634 2.962378 4.214780 2.624260 10 H 3.059568 3.620740 2.562946 3.933633 2.655243 11 C 3.706327 3.629541 3.303060 4.777465 3.643144 12 H 3.144603 2.918373 2.693773 4.177906 3.520411 13 H 4.334655 4.052146 4.136269 5.420780 4.129485 14 H 4.511759 4.536010 3.904094 5.537859 4.516502 15 C 2.499665 2.756108 3.459783 2.662795 1.529393 16 H 3.456785 3.758668 4.311628 3.664432 2.161081 17 H 2.770483 2.580865 3.794198 3.025698 2.167598 18 H 2.697207 3.087257 3.675871 2.400882 2.159110 19 O 2.286454 3.226630 2.526589 2.568292 1.369337 20 O 4.571309 4.848250 4.353398 5.537341 3.717317 21 O 4.912183 5.404357 4.804292 5.711764 3.757677 22 H 5.190784 5.797517 4.910142 5.939176 4.189234 6 7 8 9 10 6 C 0.000000 7 H 1.088397 0.000000 8 H 1.091440 1.752118 0.000000 9 C 1.535386 2.128751 2.178282 0.000000 10 H 2.170432 2.749022 3.006609 1.093592 0.000000 11 C 2.571840 3.337767 2.609918 1.514906 2.156605 12 H 2.819895 3.794587 2.702597 2.146949 2.533153 13 H 2.828549 3.428577 2.524287 2.147487 3.056204 14 H 3.509843 4.177999 3.676022 2.159735 2.469158 15 C 2.516570 2.650784 2.726508 3.934010 4.130766 16 H 2.749360 2.426908 3.066885 4.174282 4.434983 17 H 2.759348 3.000987 2.517187 4.236804 4.633780 18 H 3.467032 3.650659 3.728642 4.761859 4.766115 19 O 2.413859 2.679463 3.329843 2.977399 2.549254 20 O 2.443358 2.414419 3.033810 1.426516 2.037694 21 O 2.820842 2.352568 3.672939 2.310853 2.498636 22 H 3.451837 3.160397 4.376475 2.656620 2.478137 11 12 13 14 15 11 C 0.000000 12 H 1.086153 0.000000 13 H 1.089602 1.763165 0.000000 14 H 1.088657 1.766898 1.769147 0.000000 15 C 4.896089 4.751667 5.150046 5.863340 0.000000 16 H 5.306970 5.366830 5.471881 6.244420 1.089303 17 H 4.925071 4.691901 4.998855 5.971422 1.089614 18 H 5.718434 5.455716 6.077866 6.641558 1.088469 19 O 4.238115 4.240097 4.913126 4.885468 2.384326 20 O 2.294260 3.263274 2.529815 2.540667 4.834467 21 O 3.585749 4.426235 3.891238 3.844546 4.709273 22 H 3.858444 4.672470 4.346231 3.892298 5.286203 16 17 18 19 20 16 H 0.000000 17 H 1.767561 0.000000 18 H 1.768371 1.774429 0.000000 19 O 2.687596 3.320091 2.624291 0.000000 20 O 4.779072 5.167029 5.734712 3.867089 0.000000 21 O 4.408057 5.272748 5.520394 3.524425 1.428620 22 H 5.058908 5.938751 5.988792 3.699005 1.878690 21 22 21 O 0.000000 22 H 0.963230 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.930170 1.202626 -0.617210 2 1 0 1.993760 1.925522 0.194957 3 1 0 1.273979 1.584025 -1.394170 4 1 0 2.919266 1.046597 -1.040463 5 6 0 1.404372 -0.130261 -0.024463 6 6 0 0.059506 0.024833 0.721288 7 1 0 -0.165683 -0.960263 1.125619 8 1 0 0.204548 0.693111 1.571939 9 6 0 -1.151033 0.459710 -0.117096 10 1 0 -0.943486 0.316664 -1.181241 11 6 0 -1.635016 1.871313 0.143823 12 1 0 -0.838672 2.582885 -0.054246 13 1 0 -1.934982 1.975902 1.186087 14 1 0 -2.486327 2.115925 -0.489112 15 6 0 2.463724 -0.689950 0.926098 16 1 0 2.150597 -1.662153 1.304721 17 1 0 2.609873 -0.020990 1.773677 18 1 0 3.409034 -0.810541 0.400161 19 8 0 1.280277 -0.928706 -1.129980 20 8 0 -2.301328 -0.323421 0.196711 21 8 0 -2.015585 -1.683246 -0.135226 22 1 0 -2.329148 -1.733321 -1.044613 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3239081 1.0564165 0.8735914 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 500.9660360434 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 = 500.9516803983 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 2.07D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "42-mha-14-f08-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999780 0.007670 0.006069 -0.018565 Ang= 2.40 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7543 S= 0.5021 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) = -462.009870752 A.U. after 18 cycles NFock= 18 Conv=0.64D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7543 S= 0.5021 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7543, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001227870 -0.000207347 0.000648199 2 1 -0.000203029 0.000734116 -0.000052015 3 1 -0.002085281 0.000446690 -0.000296478 4 1 0.000187168 0.000629269 -0.000491509 5 6 -0.002318604 -0.000669340 -0.001158418 6 6 0.000159346 -0.000210656 -0.002438554 7 1 -0.001099044 -0.000000437 0.000777453 8 1 -0.000874600 0.001031051 -0.000254672 9 6 -0.000358350 -0.000165872 0.002084694 10 1 0.002609742 0.001121166 -0.000545689 11 6 0.002213194 0.001854583 0.000070355 12 1 0.001820431 0.001823355 -0.000727529 13 1 -0.000027849 0.000196908 0.000421714 14 1 0.000271811 -0.000221244 -0.000138343 15 6 0.001079291 -0.001119761 0.000987423 16 1 0.000024015 -0.000061539 0.000236339 17 1 0.000145631 0.000286120 0.000460727 18 1 0.000409861 -0.000035431 0.000221900 19 8 -0.000172420 0.000238128 -0.000337130 20 8 0.002655832 -0.007869823 -0.000398433 21 8 -0.003330500 0.002594500 0.000827595 22 1 0.000121225 -0.000394435 0.000102373 ------------------------------------------------------------------- Cartesian Forces: Max 0.007869823 RMS 0.001484824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008280802 RMS 0.001933495 Search for a local minimum. Step number 12 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 12 11 DE= 1.14D-03 DEPred=-8.26D-04 R=-1.38D+00 Trust test=-1.38D+00 RLast= 4.03D-01 DXMaxT set to 5.94D-01 ITU= -1 1 0 1 1 1 1 1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.76275. Iteration 1 RMS(Cart)= 0.08882060 RMS(Int)= 0.00180102 Iteration 2 RMS(Cart)= 0.00368871 RMS(Int)= 0.00004194 Iteration 3 RMS(Cart)= 0.00000516 RMS(Int)= 0.00004187 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05819 0.00051 0.00190 0.00000 0.00190 2.06009 R2 2.05252 0.00164 0.00272 0.00000 0.00272 2.05524 R3 2.05433 0.00033 0.00138 0.00000 0.00138 2.05571 R4 2.93023 0.00075 0.00485 0.00000 0.00485 2.93508 R5 2.92075 -0.00378 -0.00296 0.00000 -0.00296 2.91779 R6 2.89013 0.00264 0.00455 0.00000 0.00455 2.89469 R7 2.58767 0.00009 -0.00212 0.00000 -0.00212 2.58555 R8 2.05677 0.00044 0.00102 0.00000 0.00102 2.05779 R9 2.06252 0.00051 0.00221 0.00000 0.00221 2.06473 R10 2.90146 -0.00594 -0.01422 0.00000 -0.01422 2.88724 R11 2.06659 0.00088 0.00372 0.00000 0.00372 2.07031 R12 2.86276 0.00126 0.00494 0.00000 0.00494 2.86769 R13 2.69573 0.00416 0.00416 0.00000 0.00416 2.69988 R14 2.05253 0.00267 0.00541 0.00000 0.00541 2.05794 R15 2.05905 0.00043 0.00147 0.00000 0.00147 2.06052 R16 2.05726 -0.00014 0.00036 0.00000 0.00036 2.05762 R17 2.05848 0.00015 0.00066 0.00000 0.00066 2.05914 R18 2.05907 0.00053 0.00169 0.00000 0.00169 2.06076 R19 2.05691 0.00026 0.00109 0.00000 0.00109 2.05799 R20 2.69970 -0.00327 -0.02017 0.00000 -0.02017 2.67953 R21 1.82024 -0.00006 0.00038 0.00000 0.00038 1.82063 A1 1.91307 -0.00038 -0.00527 0.00000 -0.00527 1.90780 A2 1.90972 -0.00050 -0.00252 0.00000 -0.00251 1.90721 A3 1.88103 0.00054 0.00232 0.00000 0.00233 1.88335 A4 1.89818 0.00020 0.00044 0.00000 0.00044 1.89862 A5 1.95027 -0.00126 -0.00631 0.00000 -0.00631 1.94396 A6 1.91132 0.00140 0.01128 0.00000 0.01128 1.92260 A7 1.97495 -0.00537 -0.02267 0.00000 -0.02265 1.95230 A8 1.89366 0.00320 0.01250 0.00000 0.01249 1.90615 A9 1.79602 0.00061 0.00100 0.00000 0.00105 1.79707 A10 1.91722 0.00163 0.00900 0.00000 0.00897 1.92620 A11 1.94894 0.00091 -0.00338 0.00000 -0.00335 1.94559 A12 1.92962 -0.00104 0.00327 0.00000 0.00328 1.93290 A13 1.84258 0.00391 0.02405 0.00000 0.02400 1.86658 A14 1.89849 0.00254 0.00160 0.00000 0.00178 1.90028 A15 2.03867 -0.00828 -0.02937 0.00000 -0.02931 2.00936 A16 1.86726 -0.00113 0.00402 0.00000 0.00403 1.87128 A17 1.87138 0.00206 0.01530 0.00000 0.01521 1.88659 A18 1.93577 0.00147 -0.01174 0.00000 -0.01164 1.92414 A19 1.92267 0.00036 -0.02074 0.00000 -0.02062 1.90205 A20 2.00618 -0.00476 -0.02195 0.00000 -0.02183 1.98435 A21 1.93923 0.00055 0.01277 0.00000 0.01269 1.95191 A22 1.92849 0.00054 -0.00446 0.00000 -0.00424 1.92425 A23 1.87055 -0.00030 0.01258 0.00000 0.01256 1.88311 A24 1.78855 0.00408 0.02621 0.00000 0.02618 1.81473 A25 1.92283 -0.00029 -0.00383 0.00000 -0.00383 1.91900 A26 1.92000 0.00028 0.00358 0.00000 0.00358 1.92357 A27 1.93806 -0.00040 0.00156 0.00000 0.00156 1.93962 A28 1.88956 0.00003 -0.00129 0.00000 -0.00129 1.88827 A29 1.89664 0.00021 -0.00119 0.00000 -0.00119 1.89546 A30 1.89577 0.00020 0.00109 0.00000 0.00109 1.89687 A31 1.92148 0.00008 -0.00328 0.00000 -0.00328 1.91820 A32 1.93018 0.00010 0.00110 0.00000 0.00110 1.93129 A33 1.91962 0.00052 0.00450 0.00000 0.00450 1.92412 A34 1.89244 -0.00019 -0.00175 0.00000 -0.00175 1.89069 A35 1.89517 -0.00022 0.00088 0.00000 0.00088 1.89606 A36 1.90434 -0.00031 -0.00155 0.00000 -0.00155 1.90279 A37 1.88615 0.00618 0.01578 0.00000 0.01578 1.90193 A38 1.77597 0.00075 0.00674 0.00000 0.00674 1.78271 D1 0.96903 0.00047 0.04129 0.00000 0.04130 1.01033 D2 -1.16332 -0.00034 0.03618 0.00000 0.03617 -1.12715 D3 3.07495 -0.00083 0.02644 0.00000 0.02644 3.10139 D4 -1.13380 0.00136 0.05008 0.00000 0.05010 -1.08370 D5 3.01703 0.00055 0.04498 0.00000 0.04497 3.06199 D6 0.97211 0.00005 0.03524 0.00000 0.03524 1.00735 D7 3.04504 0.00097 0.04607 0.00000 0.04607 3.09111 D8 0.91268 0.00016 0.04096 0.00000 0.04094 0.95362 D9 -1.13223 -0.00033 0.03122 0.00000 0.03122 -1.10101 D10 -3.09214 -0.00187 -0.05128 0.00000 -0.05127 3.13978 D11 -1.09334 -0.00004 -0.03342 0.00000 -0.03344 -1.12678 D12 1.11367 -0.00238 -0.07002 0.00000 -0.07006 1.04361 D13 -0.97300 -0.00024 -0.04443 0.00000 -0.04440 -1.01740 D14 1.02580 0.00158 -0.02657 0.00000 -0.02657 0.99923 D15 -3.05037 -0.00076 -0.06317 0.00000 -0.06319 -3.11357 D16 1.17435 0.00022 -0.03617 0.00000 -0.03614 1.13821 D17 -3.11004 0.00204 -0.01831 0.00000 -0.01830 -3.12834 D18 -0.90302 -0.00030 -0.05491 0.00000 -0.05493 -0.95795 D19 -3.07308 -0.00190 -0.00824 0.00000 -0.00825 -3.08133 D20 1.11915 -0.00177 -0.00466 0.00000 -0.00467 1.11448 D21 -0.98542 -0.00180 -0.00639 0.00000 -0.00639 -0.99181 D22 1.04295 0.00160 0.00584 0.00000 0.00585 1.04880 D23 -1.04800 0.00173 0.00942 0.00000 0.00943 -1.03858 D24 3.13061 0.00170 0.00770 0.00000 0.00770 3.13832 D25 -1.11573 0.00002 0.00157 0.00000 0.00157 -1.11416 D26 3.07650 0.00015 0.00515 0.00000 0.00515 3.08165 D27 0.97193 0.00013 0.00343 0.00000 0.00343 0.97536 D28 0.28853 0.00066 0.07330 0.00000 0.07328 0.36181 D29 -1.90361 0.00337 0.11135 0.00000 0.11145 -1.79216 D30 2.35876 0.00086 0.08343 0.00000 0.08348 2.44224 D31 -1.77328 -0.00073 0.05003 0.00000 0.04997 -1.72331 D32 2.31776 0.00198 0.08808 0.00000 0.08814 2.40590 D33 0.29695 -0.00053 0.06016 0.00000 0.06017 0.35711 D34 2.47697 -0.00135 0.04277 0.00000 0.04266 2.51963 D35 0.28483 0.00135 0.08082 0.00000 0.08083 0.36566 D36 -1.73598 -0.00115 0.05290 0.00000 0.05286 -1.68313 D37 1.02974 -0.00116 -0.01629 0.00000 -0.01632 1.01342 D38 -1.05208 -0.00118 -0.01454 0.00000 -0.01457 -1.06665 D39 3.13190 -0.00135 -0.01930 0.00000 -0.01933 3.11258 D40 -1.15938 0.00166 0.03098 0.00000 0.03098 -1.12840 D41 3.04198 0.00164 0.03273 0.00000 0.03273 3.07472 D42 0.94278 0.00147 0.02797 0.00000 0.02798 0.97076 D43 3.13541 -0.00028 0.00481 0.00000 0.00483 3.14025 D44 1.05359 -0.00030 0.00656 0.00000 0.00658 1.06018 D45 -1.04561 -0.00047 0.00180 0.00000 0.00183 -1.04378 D46 -1.08752 -0.00119 -0.00668 0.00000 -0.00672 -1.09424 D47 1.01383 -0.00062 -0.01651 0.00000 -0.01649 0.99734 D48 3.04435 0.00172 -0.00365 0.00000 -0.00363 3.04072 D49 -1.59247 -0.00014 -0.00818 0.00000 -0.00818 -1.60065 Item Value Threshold Converged? Maximum Force 0.008281 0.000450 NO RMS Force 0.001933 0.000300 NO Maximum Displacement 0.347043 0.001800 NO RMS Displacement 0.089860 0.001200 NO Predicted change in Energy=-1.040568D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.632508 1.440210 -0.692619 2 1 0 1.574825 2.230107 0.056489 3 1 0 0.883549 1.617865 -1.460959 4 1 0 2.617612 1.453999 -1.153886 5 6 0 1.396549 0.083176 0.025118 6 6 0 0.036516 0.047869 0.755243 7 1 0 -0.046336 -0.931113 1.224824 8 1 0 0.045863 0.790973 1.556179 9 6 0 -1.185503 0.250026 -0.139274 10 1 0 -0.911207 0.019694 -1.174629 11 6 0 -1.782005 1.642615 -0.051290 12 1 0 -1.031531 2.385767 -0.316749 13 1 0 -2.116804 1.845440 0.966404 14 1 0 -2.630372 1.749576 -0.725394 15 6 0 2.538976 -0.169556 1.013755 16 1 0 2.417164 -1.147140 1.479408 17 1 0 2.542018 0.586587 1.799530 18 1 0 3.496952 -0.147524 0.496250 19 8 0 1.436736 -0.818841 -1.002873 20 8 0 -2.263591 -0.611190 0.231217 21 8 0 -1.858467 -1.958637 0.055620 22 1 0 -2.145406 -2.140663 -0.845899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090150 0.000000 3 H 1.087587 1.776331 0.000000 4 H 1.087836 1.776163 1.768649 0.000000 5 C 1.553179 2.154548 2.197012 2.181789 0.000000 6 C 2.565562 2.759858 2.844979 3.504858 1.544027 7 H 3.481132 3.739850 3.817775 4.294606 2.133072 8 H 2.827728 2.580291 3.238610 3.794463 2.160897 9 C 3.108683 3.402713 2.810483 4.116148 2.592654 10 H 2.953081 3.547103 2.420183 3.809230 2.601762 11 C 3.480111 3.409556 3.015454 4.539595 3.541313 12 H 2.851746 2.637542 2.359327 3.858138 3.363684 13 H 4.119941 3.821524 3.866006 5.202264 4.041688 14 H 4.274217 4.304177 3.592499 5.273738 4.422245 15 C 2.514905 2.757594 3.472682 2.709388 1.531801 16 H 3.468108 3.760323 4.317752 3.706797 2.161086 17 H 2.786879 2.583566 3.800637 3.079089 2.171188 18 H 2.722217 3.088865 3.711757 2.461923 2.164920 19 O 2.288646 3.230697 2.540353 2.565751 1.368216 20 O 4.499033 4.778801 4.211489 5.478107 3.731119 21 O 4.929394 5.416001 4.755000 5.757106 3.842533 22 H 5.207569 5.810168 4.866148 5.975181 4.271952 6 7 8 9 10 6 C 0.000000 7 H 1.088934 0.000000 8 H 1.092607 1.756097 0.000000 9 C 1.527860 2.133905 2.164126 0.000000 10 H 2.150205 2.722023 2.994690 1.095560 0.000000 11 C 2.549653 3.356351 2.578828 1.517518 2.157326 12 H 2.784898 3.787974 2.685517 2.148626 2.519670 13 H 2.812941 3.473163 2.477269 2.152949 3.061182 14 H 3.492905 4.203175 3.645096 2.163293 2.479885 15 C 2.525155 2.703398 2.726253 3.921386 4.090062 16 H 2.760426 2.486024 3.063535 4.189441 4.414009 17 H 2.767362 3.055041 2.516304 4.215049 4.592576 18 H 3.475611 3.701314 3.730180 4.742079 4.717167 19 O 2.408894 2.678570 3.327878 2.960475 2.499095 20 O 2.449378 2.450678 3.009179 1.428716 2.050210 21 O 2.847191 2.388861 3.665856 2.317122 2.514877 22 H 3.480533 3.187004 4.377913 2.671353 2.509671 11 12 13 14 15 11 C 0.000000 12 H 1.089015 0.000000 13 H 1.090380 1.765292 0.000000 14 H 1.088845 1.768622 1.770628 0.000000 15 C 4.805119 4.587857 5.073336 5.781857 0.000000 16 H 5.268662 5.253676 5.456700 6.223322 1.089652 17 H 4.820571 4.526139 4.897288 5.872087 1.090506 18 H 5.601052 5.252208 5.975551 6.529587 1.089043 19 O 4.162280 4.102757 4.858404 4.818208 2.388157 20 O 2.321933 3.286333 2.568477 2.573489 4.885904 21 O 3.603650 4.438054 3.920110 3.867384 4.843174 22 H 3.882867 4.691405 4.378844 3.922202 5.411748 16 17 18 19 20 16 H 0.000000 17 H 1.767449 0.000000 18 H 1.769682 1.774643 0.000000 19 O 2.689003 3.324205 2.634867 0.000000 20 O 4.873879 5.195012 5.785247 3.906215 0.000000 21 O 4.578943 5.374351 5.670519 3.643885 1.417947 22 H 5.216434 6.033915 6.132713 3.821464 1.874416 21 22 21 O 0.000000 22 H 0.963434 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.861665 1.194871 -0.601897 2 1 0 1.948232 1.894441 0.229689 3 1 0 1.148099 1.582664 -1.325282 4 1 0 2.830191 1.091189 -1.086248 5 6 0 1.400520 -0.173195 -0.029093 6 6 0 0.061374 -0.056383 0.730552 7 1 0 -0.185677 -1.052904 1.093442 8 1 0 0.206303 0.580127 1.606702 9 6 0 -1.114945 0.450440 -0.102370 10 1 0 -0.893768 0.293478 -1.163830 11 6 0 -1.460432 1.905951 0.152557 12 1 0 -0.594936 2.534574 -0.051658 13 1 0 -1.746116 2.048312 1.195173 14 1 0 -2.283321 2.231047 -0.482069 15 6 0 2.490518 -0.726400 0.894100 16 1 0 2.205305 -1.714446 1.254324 17 1 0 2.631363 -0.074356 1.756772 18 1 0 3.433261 -0.811099 0.355513 19 8 0 1.274860 -0.948426 -1.149470 20 8 0 -2.322621 -0.249392 0.202564 21 8 0 -2.158560 -1.618183 -0.129200 22 1 0 -2.480573 -1.646717 -1.036778 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3385463 1.0574910 0.8752758 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 501.7086533749 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 = 501.6939564678 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 2.01D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Lowest energy guess from the checkpoint file: "42-mha-14-f08-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.001768 0.001418 -0.004364 Ang= 0.56 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999871 -0.005904 -0.004648 0.014202 Ang= -1.84 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7543 S= 0.5021 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) = -462.011171068 A.U. after 16 cycles NFock= 16 Conv=0.66D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7543 S= 0.5021 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7543, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000080347 -0.000053309 0.000136143 2 1 -0.000121433 -0.000066009 -0.000082071 3 1 -0.000203124 -0.000000044 -0.000014589 4 1 -0.000044684 -0.000164110 0.000114161 5 6 -0.000712555 0.000352257 0.000327890 6 6 0.000401491 0.000088222 -0.000073440 7 1 -0.000013142 -0.000244886 -0.000121709 8 1 0.000005817 -0.000200655 -0.000012602 9 6 0.000300620 0.000309259 -0.000301232 10 1 -0.000315018 0.000002727 0.000130646 11 6 0.000123047 0.000121849 -0.000309503 12 1 -0.000125164 -0.000018446 0.000047300 13 1 -0.000039802 -0.000145267 -0.000033090 14 1 0.000063689 -0.000103270 0.000007177 15 6 0.000116112 -0.000061609 0.000360861 16 1 0.000122662 0.000056017 0.000037650 17 1 -0.000009933 -0.000028062 -0.000063460 18 1 -0.000090379 -0.000053937 0.000007167 19 8 0.000261910 -0.000084024 -0.000559691 20 8 -0.000265959 0.001711189 0.000532918 21 8 0.000368020 -0.001364136 -0.000340771 22 1 0.000097479 -0.000053756 0.000210246 ------------------------------------------------------------------- Cartesian Forces: Max 0.001711189 RMS 0.000343022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001498726 RMS 0.000229557 Search for a local minimum. Step number 13 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 12 11 13 ITU= 0 -1 1 0 1 1 1 1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00084 0.00237 0.00271 0.00392 0.00670 Eigenvalues --- 0.00798 0.02254 0.03590 0.04292 0.04603 Eigenvalues --- 0.04862 0.05400 0.05511 0.05522 0.05596 Eigenvalues --- 0.05671 0.05719 0.05859 0.06429 0.07831 Eigenvalues --- 0.08003 0.08779 0.13421 0.15575 0.15959 Eigenvalues --- 0.15996 0.16001 0.16008 0.16023 0.16084 Eigenvalues --- 0.16197 0.16256 0.17214 0.17476 0.18503 Eigenvalues --- 0.18855 0.20545 0.25310 0.26496 0.26978 Eigenvalues --- 0.28954 0.30011 0.31736 0.33662 0.33751 Eigenvalues --- 0.34020 0.34081 0.34164 0.34207 0.34236 Eigenvalues --- 0.34247 0.34326 0.34401 0.34472 0.35860 Eigenvalues --- 0.36433 0.40621 0.44652 0.48951 0.55854 RFO step: Lambda=-1.76995299D-04 EMin= 8.43237340D-04 Quartic linear search produced a step of -0.02485. Iteration 1 RMS(Cart)= 0.06674406 RMS(Int)= 0.00197224 Iteration 2 RMS(Cart)= 0.00273683 RMS(Int)= 0.00001491 Iteration 3 RMS(Cart)= 0.00000639 RMS(Int)= 0.00001439 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001439 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06009 -0.00010 0.00001 -0.00023 -0.00021 2.05987 R2 2.05524 0.00015 0.00002 -0.00010 -0.00008 2.05517 R3 2.05571 -0.00009 0.00001 -0.00028 -0.00027 2.05544 R4 2.93508 -0.00036 0.00004 -0.00351 -0.00347 2.93161 R5 2.91779 -0.00066 -0.00002 -0.00111 -0.00114 2.91665 R6 2.89469 0.00034 0.00004 0.00152 0.00156 2.89624 R7 2.58555 0.00048 -0.00002 0.00300 0.00298 2.58853 R8 2.05779 0.00017 0.00001 0.00073 0.00073 2.05852 R9 2.06473 -0.00015 0.00002 0.00006 0.00008 2.06480 R10 2.88724 -0.00007 -0.00011 -0.00038 -0.00049 2.88674 R11 2.07031 -0.00020 0.00003 -0.00136 -0.00133 2.06898 R12 2.86769 -0.00016 0.00004 0.00033 0.00037 2.86806 R13 2.69988 -0.00022 0.00003 0.00118 0.00121 2.70110 R14 2.05794 -0.00011 0.00004 -0.00216 -0.00212 2.05582 R15 2.06052 -0.00005 0.00001 0.00002 0.00003 2.06055 R16 2.05762 -0.00006 0.00000 -0.00022 -0.00022 2.05740 R17 2.05914 -0.00005 0.00001 -0.00012 -0.00012 2.05903 R18 2.06076 -0.00006 0.00001 -0.00022 -0.00021 2.06055 R19 2.05799 -0.00008 0.00001 -0.00039 -0.00038 2.05761 R20 2.67953 0.00150 -0.00016 0.00579 0.00563 2.68517 R21 1.82063 -0.00022 0.00000 -0.00129 -0.00128 1.81934 A1 1.90780 -0.00002 -0.00004 0.00049 0.00044 1.90824 A2 1.90721 0.00012 -0.00002 0.00124 0.00122 1.90843 A3 1.88335 0.00003 0.00002 0.00213 0.00215 1.88550 A4 1.89862 0.00018 0.00000 -0.00007 -0.00007 1.89855 A5 1.94396 -0.00009 -0.00005 0.00002 -0.00003 1.94393 A6 1.92260 -0.00022 0.00009 -0.00374 -0.00365 1.91895 A7 1.95230 -0.00025 -0.00018 0.01019 0.01001 1.96230 A8 1.90615 0.00027 0.00010 -0.00227 -0.00216 1.90399 A9 1.79707 -0.00017 0.00001 -0.00309 -0.00311 1.79396 A10 1.92620 -0.00014 0.00007 -0.00493 -0.00485 1.92134 A11 1.94559 0.00032 -0.00003 0.00211 0.00207 1.94766 A12 1.93290 -0.00003 0.00003 -0.00182 -0.00180 1.93110 A13 1.86658 0.00006 0.00019 -0.00847 -0.00826 1.85832 A14 1.90028 -0.00018 0.00001 0.00257 0.00255 1.90282 A15 2.00936 0.00017 -0.00023 0.01031 0.01007 2.01942 A16 1.87128 0.00005 0.00003 -0.00092 -0.00089 1.87040 A17 1.88659 -0.00012 0.00012 -0.00367 -0.00352 1.88307 A18 1.92414 0.00002 -0.00009 -0.00083 -0.00097 1.92317 A19 1.90205 0.00007 -0.00016 0.00426 0.00406 1.90611 A20 1.98435 0.00059 -0.00017 0.00590 0.00566 1.99001 A21 1.95191 -0.00051 0.00010 -0.00865 -0.00854 1.94337 A22 1.92425 -0.00029 -0.00004 0.00529 0.00521 1.92946 A23 1.88311 0.00022 0.00010 0.00333 0.00346 1.88656 A24 1.81473 -0.00010 0.00020 -0.01066 -0.01045 1.80427 A25 1.91900 0.00019 -0.00003 0.00784 0.00781 1.92681 A26 1.92357 -0.00016 0.00003 -0.00387 -0.00385 1.91973 A27 1.93962 -0.00016 0.00001 -0.00240 -0.00239 1.93722 A28 1.88827 0.00004 -0.00001 -0.00034 -0.00034 1.88793 A29 1.89546 0.00001 -0.00001 -0.00006 -0.00008 1.89538 A30 1.89687 0.00009 0.00001 -0.00116 -0.00117 1.89570 A31 1.91820 0.00021 -0.00003 0.00227 0.00224 1.92044 A32 1.93129 -0.00005 0.00001 -0.00035 -0.00034 1.93095 A33 1.92412 -0.00007 0.00003 -0.00155 -0.00151 1.92261 A34 1.89069 -0.00005 -0.00001 -0.00017 -0.00019 1.89050 A35 1.89606 -0.00008 0.00001 -0.00049 -0.00048 1.89557 A36 1.90279 0.00004 -0.00001 0.00029 0.00028 1.90307 A37 1.90193 -0.00006 0.00012 0.00043 0.00056 1.90248 A38 1.78271 0.00019 0.00005 -0.00575 -0.00570 1.77701 D1 1.01033 -0.00015 0.00032 -0.03708 -0.03675 0.97358 D2 -1.12715 0.00001 0.00028 -0.03606 -0.03577 -1.16293 D3 3.10139 0.00001 0.00020 -0.03137 -0.03117 3.07022 D4 -1.08370 -0.00009 0.00039 -0.03905 -0.03866 -1.12236 D5 3.06199 0.00007 0.00035 -0.03803 -0.03768 3.02432 D6 1.00735 0.00007 0.00027 -0.03334 -0.03307 0.97428 D7 3.09111 -0.00010 0.00036 -0.03645 -0.03609 3.05502 D8 0.95362 0.00005 0.00032 -0.03543 -0.03511 0.91852 D9 -1.10101 0.00005 0.00024 -0.03074 -0.03050 -1.13152 D10 3.13978 -0.00010 -0.00040 -0.04798 -0.04837 3.09141 D11 -1.12678 -0.00010 -0.00026 -0.05220 -0.05246 -1.17924 D12 1.04361 -0.00009 -0.00054 -0.04367 -0.04418 0.99943 D13 -1.01740 -0.00002 -0.00034 -0.04735 -0.04770 -1.06510 D14 0.99923 -0.00003 -0.00021 -0.05157 -0.05179 0.94744 D15 -3.11357 -0.00002 -0.00049 -0.04304 -0.04351 3.12611 D16 1.13821 0.00007 -0.00028 -0.05174 -0.05203 1.08618 D17 -3.12834 0.00006 -0.00014 -0.05596 -0.05612 3.09872 D18 -0.95795 0.00007 -0.00042 -0.04742 -0.04784 -1.00579 D19 -3.08133 -0.00005 -0.00006 -0.00857 -0.00863 -3.08996 D20 1.11448 -0.00008 -0.00004 -0.00959 -0.00962 1.10486 D21 -0.99181 -0.00006 -0.00005 -0.00871 -0.00876 -1.00057 D22 1.04880 0.00017 0.00005 -0.01657 -0.01652 1.03228 D23 -1.03858 0.00014 0.00007 -0.01759 -0.01751 -1.05609 D24 3.13832 0.00017 0.00006 -0.01671 -0.01665 3.12167 D25 -1.11416 -0.00012 0.00001 -0.01451 -0.01450 -1.12866 D26 3.08165 -0.00015 0.00004 -0.01553 -0.01549 3.06616 D27 0.97536 -0.00012 0.00003 -0.01465 -0.01463 0.96073 D28 0.36181 0.00024 0.00057 0.09786 0.09843 0.46025 D29 -1.79216 0.00016 0.00086 0.08365 0.08450 -1.70766 D30 2.44224 0.00024 0.00064 0.09943 0.10007 2.54231 D31 -1.72331 0.00014 0.00039 0.10473 0.10513 -1.61819 D32 2.40590 0.00006 0.00068 0.09052 0.09119 2.49709 D33 0.35711 0.00015 0.00046 0.10629 0.10676 0.46387 D34 2.51963 0.00014 0.00033 0.10841 0.10875 2.62839 D35 0.36566 0.00006 0.00062 0.09420 0.09482 0.46048 D36 -1.68313 0.00015 0.00041 0.10998 0.11039 -1.57274 D37 1.01342 0.00020 -0.00013 -0.01100 -0.01111 1.00231 D38 -1.06665 0.00014 -0.00011 -0.01307 -0.01316 -1.07982 D39 3.11258 0.00024 -0.00015 -0.00746 -0.00759 3.10498 D40 -1.12840 -0.00008 0.00024 -0.02483 -0.02461 -1.15301 D41 3.07472 -0.00015 0.00025 -0.02691 -0.02666 3.04805 D42 0.97076 -0.00005 0.00022 -0.02130 -0.02110 0.94966 D43 3.14025 -0.00016 0.00004 -0.02545 -0.02542 3.11483 D44 1.06018 -0.00022 0.00005 -0.02753 -0.02747 1.03271 D45 -1.04378 -0.00012 0.00001 -0.02191 -0.02190 -1.06568 D46 -1.09424 0.00026 -0.00005 -0.02755 -0.02755 -1.12179 D47 0.99734 0.00018 -0.00013 -0.02534 -0.02547 0.97187 D48 3.04072 -0.00010 -0.00003 -0.02305 -0.02313 3.01760 D49 -1.60065 0.00000 -0.00006 -0.09524 -0.09530 -1.69595 Item Value Threshold Converged? Maximum Force 0.001499 0.000450 NO RMS Force 0.000230 0.000300 YES Maximum Displacement 0.377150 0.001800 NO RMS Displacement 0.066829 0.001200 NO Predicted change in Energy=-9.907603D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.621592 1.465277 -0.678010 2 1 0 1.494303 2.246101 0.071852 3 1 0 0.903164 1.616107 -1.480424 4 1 0 2.625867 1.523290 -1.091701 5 6 0 1.413784 0.093850 0.016729 6 6 0 0.048923 -0.003850 0.730711 7 1 0 -0.016155 -1.012872 1.136003 8 1 0 0.040328 0.685383 1.578510 9 6 0 -1.177577 0.228214 -0.149857 10 1 0 -0.932970 -0.033331 -1.184494 11 6 0 -1.734616 1.637976 -0.074160 12 1 0 -0.970191 2.362823 -0.345766 13 1 0 -2.062994 1.854967 0.942719 14 1 0 -2.582398 1.759030 -0.746426 15 6 0 2.549871 -0.137549 1.019077 16 1 0 2.447915 -1.120275 1.478491 17 1 0 2.524787 0.614106 1.808598 18 1 0 3.512627 -0.088877 0.512811 19 8 0 1.501848 -0.790472 -1.025649 20 8 0 -2.277506 -0.584715 0.265319 21 8 0 -1.937571 -1.952088 0.081547 22 1 0 -2.344985 -2.143858 -0.769414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090037 0.000000 3 H 1.087547 1.776485 0.000000 4 H 1.087692 1.776724 1.768454 0.000000 5 C 1.551341 2.154462 2.195328 2.177398 0.000000 6 C 2.572182 2.754178 2.871081 3.506278 1.543425 7 H 3.480529 3.746306 3.821305 4.286615 2.126578 8 H 2.863655 2.611494 3.311769 3.810135 2.162280 9 C 3.105579 3.355587 2.833044 4.126800 2.600184 10 H 3.004686 3.558913 2.485881 3.885486 2.639387 11 C 3.414469 3.288929 2.989304 4.479102 3.507850 12 H 2.762846 2.502351 2.313978 3.767343 3.311039 13 H 4.044107 3.683172 3.837547 5.121942 4.005868 14 H 4.214796 4.186443 3.564873 5.225018 4.395987 15 C 2.512142 2.773670 3.469072 2.686921 1.532626 16 H 3.466755 3.771008 4.316159 3.691340 2.163395 17 H 2.779114 2.596458 3.801492 3.041146 2.171587 18 H 2.722033 3.117723 3.699899 2.441287 2.164401 19 O 2.285519 3.228829 2.521283 2.573185 1.369793 20 O 4.505031 4.719903 4.243571 5.507109 3.761365 21 O 4.992290 5.422420 4.820948 5.854890 3.927040 22 H 5.363576 5.892334 5.019297 6.185565 4.444514 6 7 8 9 10 6 C 0.000000 7 H 1.089322 0.000000 8 H 1.092647 1.755868 0.000000 9 C 1.527598 2.131345 2.163226 0.000000 10 H 2.152439 2.680439 3.016297 1.094857 0.000000 11 C 2.554295 3.382987 2.605605 1.517713 2.160728 12 H 2.792586 3.808036 2.745504 2.153588 2.538977 13 H 2.821408 3.528656 2.489201 2.150351 3.060663 14 H 3.494786 4.220496 3.665615 2.161669 2.474889 15 C 2.521065 2.713734 2.699628 3.923526 4.122713 16 H 2.749681 2.490076 3.011127 4.196920 4.438842 17 H 2.770129 3.091251 2.496109 4.206181 4.618859 18 H 3.471593 3.700600 3.713766 4.747388 4.758914 19 O 2.411341 2.650761 3.331041 2.997341 2.554767 20 O 2.442594 2.460714 2.951266 1.429359 2.052744 21 O 2.857132 2.384500 3.620668 2.320530 2.508728 22 H 3.544123 3.214528 4.382587 2.715404 2.573014 11 12 13 14 15 11 C 0.000000 12 H 1.087896 0.000000 13 H 1.090395 1.764179 0.000000 14 H 1.088728 1.767570 1.769800 0.000000 15 C 4.764923 4.528299 5.025383 5.749278 0.000000 16 H 5.245212 5.209927 5.430232 6.208438 1.089590 17 H 4.768187 4.462530 4.830861 5.824289 1.090394 18 H 5.555189 5.181086 5.920380 6.492285 1.088841 19 O 4.156608 4.064048 4.856019 4.822758 2.388632 20 O 2.313078 3.281840 2.541050 2.570939 4.906289 21 O 3.599167 4.442621 3.905255 3.856649 4.930380 22 H 3.893353 4.730719 4.359073 3.910170 5.584227 16 17 18 19 20 16 H 0.000000 17 H 1.767190 0.000000 18 H 1.769161 1.774564 0.000000 19 O 2.697133 3.324485 2.627228 0.000000 20 O 4.907975 5.184679 5.816592 3.999056 0.000000 21 O 4.677163 5.429613 5.776002 3.795370 1.420929 22 H 5.391910 6.161753 6.338665 4.086005 1.872472 21 22 21 O 0.000000 22 H 0.962755 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.872536 1.196917 -0.554763 2 1 0 1.896445 1.883141 0.291822 3 1 0 1.192978 1.582148 -1.311436 4 1 0 2.868625 1.120588 -0.984942 5 6 0 1.412611 -0.190643 -0.035332 6 6 0 0.055765 -0.125075 0.697354 7 1 0 -0.196676 -1.148488 0.972170 8 1 0 0.179313 0.437095 1.626105 9 6 0 -1.107757 0.443972 -0.112558 10 1 0 -0.919637 0.278782 -1.178408 11 6 0 -1.389631 1.910598 0.157641 12 1 0 -0.503354 2.509734 -0.040006 13 1 0 -1.668454 2.050299 1.202487 14 1 0 -2.201461 2.273910 -0.470264 15 6 0 2.487805 -0.758116 0.897873 16 1 0 2.204243 -1.756123 1.230712 17 1 0 2.606728 -0.124483 1.777263 18 1 0 3.441095 -0.823737 0.375852 19 8 0 1.329884 -0.932191 -1.184068 20 8 0 -2.339703 -0.197271 0.225353 21 8 0 -2.263403 -1.568129 -0.140656 22 1 0 -2.702036 -1.568053 -0.997685 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3641189 1.0367555 0.8643333 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 500.7114210404 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 = 500.6967321788 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 2.03D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "42-mha-14-f08-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999924 -0.008906 0.001274 0.008427 Ang= -1.41 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7543 S= 0.5022 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) = -462.011200896 A.U. after 19 cycles NFock= 19 Conv=0.39D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7543 S= 0.5021 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7543, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000343893 0.000167318 -0.000059257 2 1 0.000042335 0.000004418 -0.000063636 3 1 -0.000213168 0.000062849 0.000024042 4 1 -0.000031652 0.000050156 -0.000022655 5 6 -0.000482751 -0.000016709 0.000330272 6 6 0.000328370 -0.000291987 -0.000577775 7 1 -0.000289433 -0.000072298 0.000043421 8 1 -0.000183374 0.000087184 -0.000194829 9 6 0.000146908 -0.000119689 0.000580319 10 1 0.000011893 0.000023967 -0.000042788 11 6 0.000132781 0.000274382 -0.000117226 12 1 0.000017844 0.000102714 -0.000091385 13 1 -0.000013969 -0.000046442 0.000009092 14 1 0.000004607 -0.000070420 -0.000007486 15 6 0.000221141 -0.000136946 0.000178805 16 1 -0.000009752 -0.000006253 0.000034597 17 1 -0.000013802 0.000019881 -0.000076455 18 1 0.000042625 -0.000060688 -0.000009486 19 8 -0.000370550 0.000159660 0.000028027 20 8 -0.000009524 0.000101350 0.000053210 21 8 0.000171990 -0.000225278 0.000063969 22 1 0.000153588 -0.000007171 -0.000082779 ------------------------------------------------------------------- Cartesian Forces: Max 0.000580319 RMS 0.000181001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000704759 RMS 0.000187010 Search for a local minimum. Step number 14 out of a maximum of 118 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 11 13 14 DE= -2.98D-05 DEPred=-9.91D-05 R= 3.01D-01 Trust test= 3.01D-01 RLast= 3.76D-01 DXMaxT set to 5.94D-01 ITU= 0 0 -1 1 0 1 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00170 0.00245 0.00277 0.00390 0.00660 Eigenvalues --- 0.00811 0.02281 0.03538 0.04075 0.04466 Eigenvalues --- 0.04850 0.05460 0.05524 0.05540 0.05585 Eigenvalues --- 0.05678 0.05707 0.05866 0.06497 0.07851 Eigenvalues --- 0.07905 0.08949 0.13451 0.15200 0.15834 Eigenvalues --- 0.15997 0.16001 0.16016 0.16023 0.16082 Eigenvalues --- 0.16179 0.16272 0.17193 0.17240 0.18626 Eigenvalues --- 0.18846 0.19332 0.23370 0.26569 0.26847 Eigenvalues --- 0.28866 0.29843 0.31428 0.33658 0.33793 Eigenvalues --- 0.34016 0.34084 0.34165 0.34191 0.34214 Eigenvalues --- 0.34239 0.34253 0.34383 0.34409 0.35843 Eigenvalues --- 0.36673 0.39317 0.44750 0.48951 0.55860 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-1.13686152D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.56434 0.43566 Iteration 1 RMS(Cart)= 0.03225435 RMS(Int)= 0.00042530 Iteration 2 RMS(Cart)= 0.00061085 RMS(Int)= 0.00000616 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000615 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05987 -0.00005 0.00009 -0.00032 -0.00023 2.05964 R2 2.05517 0.00013 0.00003 0.00037 0.00041 2.05557 R3 2.05544 -0.00002 0.00012 -0.00025 -0.00013 2.05531 R4 2.93161 0.00033 0.00151 -0.00019 0.00132 2.93293 R5 2.91665 -0.00057 0.00050 -0.00285 -0.00235 2.91430 R6 2.89624 0.00029 -0.00068 0.00125 0.00057 2.89682 R7 2.58853 -0.00015 -0.00130 0.00061 -0.00069 2.58784 R8 2.05852 0.00010 -0.00032 0.00027 -0.00005 2.05847 R9 2.06480 -0.00009 -0.00003 -0.00042 -0.00046 2.06435 R10 2.88674 -0.00070 0.00022 -0.00066 -0.00044 2.88630 R11 2.06898 0.00004 0.00058 -0.00041 0.00017 2.06915 R12 2.86806 0.00018 -0.00016 -0.00015 -0.00031 2.86775 R13 2.70110 -0.00016 -0.00053 -0.00049 -0.00102 2.70008 R14 2.05582 0.00010 0.00092 -0.00034 0.00058 2.05641 R15 2.06055 0.00000 -0.00001 -0.00012 -0.00013 2.06042 R16 2.05740 -0.00001 0.00010 -0.00013 -0.00003 2.05736 R17 2.05903 0.00002 0.00005 -0.00009 -0.00004 2.05899 R18 2.06055 -0.00004 0.00009 -0.00028 -0.00019 2.06036 R19 2.05761 0.00004 0.00017 -0.00013 0.00004 2.05765 R20 2.68517 0.00030 -0.00245 0.00368 0.00123 2.68640 R21 1.81934 0.00001 0.00056 -0.00024 0.00032 1.81966 A1 1.90824 -0.00005 -0.00019 -0.00073 -0.00092 1.90732 A2 1.90843 -0.00006 -0.00053 0.00072 0.00018 1.90861 A3 1.88550 0.00006 -0.00094 0.00010 -0.00084 1.88466 A4 1.89855 0.00003 0.00003 0.00102 0.00105 1.89960 A5 1.94393 -0.00008 0.00001 -0.00048 -0.00046 1.94347 A6 1.91895 0.00011 0.00159 -0.00062 0.00097 1.91992 A7 1.96230 0.00008 -0.00436 0.00066 -0.00370 1.95860 A8 1.90399 -0.00010 0.00094 0.00019 0.00113 1.90512 A9 1.79396 0.00004 0.00135 -0.00075 0.00061 1.79457 A10 1.92134 0.00016 0.00211 0.00013 0.00225 1.92359 A11 1.94766 -0.00030 -0.00090 -0.00025 -0.00115 1.94651 A12 1.93110 0.00011 0.00079 -0.00002 0.00077 1.93186 A13 1.85832 0.00029 0.00360 -0.00074 0.00285 1.86117 A14 1.90282 0.00020 -0.00111 0.00148 0.00038 1.90321 A15 2.01942 -0.00034 -0.00439 0.00037 -0.00401 2.01542 A16 1.87040 0.00000 0.00039 0.00048 0.00086 1.87126 A17 1.88307 -0.00019 0.00154 -0.00244 -0.00091 1.88216 A18 1.92317 0.00007 0.00042 0.00074 0.00118 1.92435 A19 1.90611 -0.00005 -0.00177 0.00159 -0.00016 1.90595 A20 1.99001 0.00033 -0.00246 0.00418 0.00174 1.99175 A21 1.94337 -0.00047 0.00372 -0.00385 -0.00015 1.94322 A22 1.92946 -0.00019 -0.00227 -0.00091 -0.00316 1.92630 A23 1.88656 0.00000 -0.00151 -0.00166 -0.00317 1.88339 A24 1.80427 0.00038 0.00455 0.00021 0.00475 1.80903 A25 1.92681 0.00011 -0.00340 0.00196 -0.00145 1.92537 A26 1.91973 -0.00005 0.00168 -0.00118 0.00050 1.92023 A27 1.93722 -0.00012 0.00104 -0.00143 -0.00038 1.93684 A28 1.88793 0.00002 0.00015 0.00080 0.00094 1.88888 A29 1.89538 -0.00001 0.00003 0.00006 0.00009 1.89547 A30 1.89570 0.00005 0.00051 -0.00016 0.00035 1.89605 A31 1.92044 0.00002 -0.00098 0.00127 0.00029 1.92073 A32 1.93095 -0.00008 0.00015 -0.00088 -0.00073 1.93022 A33 1.92261 0.00004 0.00066 -0.00025 0.00040 1.92301 A34 1.89050 0.00003 0.00008 0.00004 0.00012 1.89062 A35 1.89557 -0.00003 0.00021 -0.00039 -0.00018 1.89539 A36 1.90307 0.00002 -0.00012 0.00022 0.00010 1.90316 A37 1.90248 -0.00070 -0.00024 -0.00212 -0.00236 1.90013 A38 1.77701 0.00010 0.00248 -0.00031 0.00217 1.77918 D1 0.97358 0.00018 0.01601 0.00616 0.02217 0.99575 D2 -1.16293 -0.00001 0.01559 0.00542 0.02100 -1.14193 D3 3.07022 -0.00012 0.01358 0.00574 0.01932 3.08954 D4 -1.12236 0.00025 0.01684 0.00728 0.02412 -1.09824 D5 3.02432 0.00006 0.01641 0.00654 0.02295 3.04727 D6 0.97428 -0.00004 0.01441 0.00686 0.02127 0.99555 D7 3.05502 0.00019 0.01572 0.00673 0.02245 3.07747 D8 0.91852 0.00001 0.01530 0.00598 0.02128 0.93980 D9 -1.13152 -0.00010 0.01329 0.00630 0.01960 -1.11192 D10 3.09141 -0.00010 0.02107 0.00544 0.02651 3.11792 D11 -1.17924 0.00015 0.02286 0.00634 0.02920 -1.15004 D12 0.99943 0.00015 0.01925 0.00884 0.02808 1.02752 D13 -1.06510 -0.00005 0.02078 0.00623 0.02701 -1.03809 D14 0.94744 0.00019 0.02256 0.00713 0.02970 0.97713 D15 3.12611 0.00019 0.01895 0.00963 0.02858 -3.12850 D16 1.08618 -0.00001 0.02267 0.00613 0.02880 1.11498 D17 3.09872 0.00024 0.02445 0.00702 0.03148 3.13020 D18 -1.00579 0.00024 0.02084 0.00953 0.03037 -0.97543 D19 -3.08996 0.00000 0.00376 -0.00890 -0.00514 -3.09511 D20 1.10486 0.00000 0.00419 -0.00921 -0.00502 1.09984 D21 -1.00057 0.00000 0.00382 -0.00875 -0.00493 -1.00550 D22 1.03228 -0.00015 0.00720 -0.00994 -0.00275 1.02953 D23 -1.05609 -0.00014 0.00763 -0.01025 -0.00262 -1.05871 D24 3.12167 -0.00014 0.00725 -0.00978 -0.00253 3.11914 D25 -1.12866 0.00005 0.00632 -0.00970 -0.00339 -1.13205 D26 3.06616 0.00006 0.00675 -0.01001 -0.00326 3.06290 D27 0.96073 0.00006 0.00637 -0.00955 -0.00317 0.95756 D28 0.46025 0.00004 -0.04288 0.00581 -0.03707 0.42317 D29 -1.70766 0.00010 -0.03681 0.00275 -0.03406 -1.74172 D30 2.54231 -0.00027 -0.04360 0.00240 -0.04119 2.50111 D31 -1.61819 0.00003 -0.04580 0.00830 -0.03750 -1.65569 D32 2.49709 0.00009 -0.03973 0.00524 -0.03449 2.46260 D33 0.46387 -0.00029 -0.04651 0.00489 -0.04162 0.42225 D34 2.62839 0.00011 -0.04738 0.00872 -0.03866 2.58972 D35 0.46048 0.00016 -0.04131 0.00566 -0.03565 0.42483 D36 -1.57274 -0.00021 -0.04809 0.00531 -0.04278 -1.61552 D37 1.00231 0.00010 0.00484 0.00020 0.00503 1.00734 D38 -1.07982 0.00004 0.00573 -0.00127 0.00445 -1.07536 D39 3.10498 0.00008 0.00331 0.00063 0.00393 3.10891 D40 -1.15301 0.00007 0.01072 -0.00431 0.00642 -1.14659 D41 3.04805 0.00000 0.01162 -0.00577 0.00585 3.05390 D42 0.94966 0.00005 0.00919 -0.00387 0.00532 0.95499 D43 3.11483 -0.00005 0.01107 -0.00210 0.00898 3.12381 D44 1.03271 -0.00011 0.01197 -0.00356 0.00841 1.04111 D45 -1.06568 -0.00007 0.00954 -0.00166 0.00788 -1.05780 D46 -1.12179 0.00039 0.01200 0.00108 0.01306 -1.10873 D47 0.97187 0.00006 0.01109 -0.00034 0.01075 0.98262 D48 3.01760 0.00002 0.01008 -0.00200 0.00809 3.02568 D49 -1.69595 0.00029 0.04152 0.00162 0.04314 -1.65281 Item Value Threshold Converged? Maximum Force 0.000705 0.000450 NO RMS Force 0.000187 0.000300 YES Maximum Displacement 0.178117 0.001800 NO RMS Displacement 0.032319 0.001200 NO Predicted change in Energy=-4.163246D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.629730 1.461517 -0.676614 2 1 0 1.542249 2.241923 0.079184 3 1 0 0.892973 1.634081 -1.458047 4 1 0 2.623559 1.496089 -1.117105 5 6 0 1.404948 0.092768 0.019684 6 6 0 0.043544 0.021854 0.740706 7 1 0 -0.029203 -0.975643 1.172303 8 1 0 0.041545 0.733625 1.569398 9 6 0 -1.181327 0.238674 -0.145593 10 1 0 -0.927109 -0.015715 -1.179793 11 6 0 -1.758988 1.640105 -0.073083 12 1 0 -1.003803 2.374615 -0.345806 13 1 0 -2.092010 1.854490 0.942765 14 1 0 -2.607163 1.747332 -0.747168 15 6 0 2.544467 -0.159086 1.013635 16 1 0 2.426468 -1.138162 1.476938 17 1 0 2.540522 0.595338 1.800764 18 1 0 3.504073 -0.131420 0.499820 19 8 0 1.468020 -0.792652 -1.023095 20 8 0 -2.268984 -0.595625 0.257485 21 8 0 -1.894734 -1.955760 0.081825 22 1 0 -2.250730 -2.149108 -0.791736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089916 0.000000 3 H 1.087762 1.775982 0.000000 4 H 1.087623 1.776684 1.769240 0.000000 5 C 1.552041 2.154359 2.195781 2.178672 0.000000 6 C 2.568543 2.759065 2.855753 3.504470 1.542181 7 H 3.479986 3.743943 3.818352 4.288123 2.127633 8 H 2.845475 2.597656 3.271265 3.803347 2.161291 9 C 3.111168 3.388421 2.823547 4.123358 2.595654 10 H 2.995468 3.574868 2.472236 3.859627 2.624691 11 C 3.446673 3.359098 2.991833 4.507487 3.523258 12 H 2.806898 2.584687 2.320179 3.811098 3.338037 13 H 4.077764 3.755491 3.837005 5.158304 4.022991 14 H 4.247108 4.259706 3.573392 5.249803 4.407117 15 C 2.513969 2.764505 3.471612 2.699243 1.532929 16 H 3.468560 3.763049 4.318689 3.702322 2.163858 17 H 2.777987 2.582951 3.796480 3.054867 2.171256 18 H 2.726648 3.107805 3.710536 2.457344 2.164975 19 O 2.286367 3.229423 2.531579 2.565627 1.369428 20 O 4.506033 4.754888 4.232329 5.495611 3.745425 21 O 4.967379 5.425256 4.798903 5.810995 3.884357 22 H 5.301682 5.867397 4.963805 6.095245 4.364446 6 7 8 9 10 6 C 0.000000 7 H 1.089297 0.000000 8 H 1.092406 1.756214 0.000000 9 C 1.527365 2.130447 2.163697 0.000000 10 H 2.152183 2.694448 3.009626 1.094947 0.000000 11 C 2.555408 3.374208 2.600263 1.517550 2.158372 12 H 2.795162 3.805093 2.730130 2.152636 2.532803 13 H 2.821342 3.509632 2.490193 2.150519 3.059398 14 H 3.495324 4.212462 3.661930 2.161238 2.473475 15 C 2.522270 2.704759 2.714853 3.922188 4.108956 16 H 2.750637 2.479825 3.033149 4.188611 4.423187 17 H 2.772636 3.076757 2.513472 4.215172 4.613195 18 H 3.472288 3.694454 3.725776 4.744101 4.740238 19 O 2.409055 2.663631 3.329469 2.975345 2.522860 20 O 2.441836 2.449066 2.970953 1.428819 2.050046 21 O 2.846402 2.372757 3.632470 2.318666 2.508336 22 H 3.510719 3.188989 4.374885 2.694926 2.540457 11 12 13 14 15 11 C 0.000000 12 H 1.088204 0.000000 13 H 1.090327 1.764976 0.000000 14 H 1.088710 1.767862 1.769955 0.000000 15 C 4.789339 4.567050 5.055337 5.768375 0.000000 16 H 5.257316 5.237247 5.445911 6.213708 1.089571 17 H 4.805063 4.509527 4.876677 5.858132 1.090295 18 H 5.582682 5.226495 5.954510 6.513977 1.088860 19 O 4.151434 4.074335 4.852399 4.809861 2.389228 20 O 2.316863 3.284351 2.550293 2.571602 4.891997 21 O 3.601759 4.441708 3.911284 3.861046 4.878813 22 H 3.887982 4.713570 4.366061 3.912962 5.496678 16 17 18 19 20 16 H 0.000000 17 H 1.767171 0.000000 18 H 1.769046 1.774561 0.000000 19 O 2.699660 3.324298 2.627167 0.000000 20 O 4.881463 5.189552 5.796757 3.955237 0.000000 21 O 4.613848 5.397625 5.714023 3.725826 1.421579 22 H 5.295760 6.099929 6.233533 3.965173 1.874702 21 22 21 O 0.000000 22 H 0.962925 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.873212 1.202552 -0.558453 2 1 0 1.932336 1.882712 0.291137 3 1 0 1.176903 1.603427 -1.291718 4 1 0 2.854899 1.113823 -1.018174 5 6 0 1.406042 -0.181081 -0.032957 6 6 0 0.057476 -0.097561 0.710492 7 1 0 -0.193752 -1.112584 1.015748 8 1 0 0.188469 0.490948 1.621452 9 6 0 -1.111180 0.447726 -0.107891 10 1 0 -0.911803 0.286228 -1.172351 11 6 0 -1.423903 1.909227 0.155127 12 1 0 -0.548822 2.524630 -0.044125 13 1 0 -1.708123 2.048236 1.198539 14 1 0 -2.241210 2.252688 -0.476800 15 6 0 2.484847 -0.758956 0.890143 16 1 0 2.192606 -1.751928 1.230386 17 1 0 2.621514 -0.123178 1.765272 18 1 0 3.431320 -0.838879 0.357774 19 8 0 1.302615 -0.922543 -1.179634 20 8 0 -2.330793 -0.221864 0.217252 21 8 0 -2.211001 -1.593287 -0.137337 22 1 0 -2.599871 -1.606013 -1.018157 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3508733 1.0474694 0.8696897 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 501.2164399126 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 = 501.2017617732 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 2.02D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "42-mha-14-f08-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000927 -0.000391 -0.003734 Ang= 0.44 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7543 S= 0.5021 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) = -462.011234233 A.U. after 17 cycles NFock= 17 Conv=0.99D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7543 S= 0.5021 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7543, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025782 -0.000021053 -0.000054891 2 1 -0.000046595 0.000053509 0.000021283 3 1 -0.000015931 -0.000043568 0.000008369 4 1 0.000022709 0.000070369 -0.000012621 5 6 -0.000003632 -0.000050190 0.000115790 6 6 0.000095502 -0.000112496 -0.000245659 7 1 -0.000141629 0.000042746 0.000017897 8 1 -0.000080021 0.000087997 -0.000009492 9 6 0.000131163 -0.000135637 0.000030557 10 1 0.000225753 0.000102345 -0.000020637 11 6 0.000068571 -0.000008833 0.000115607 12 1 0.000111056 0.000043418 -0.000003379 13 1 -0.000018084 0.000074000 0.000030789 14 1 -0.000006640 -0.000025739 -0.000017747 15 6 0.000023895 0.000027079 -0.000025839 16 1 -0.000035276 -0.000015903 -0.000030542 17 1 -0.000002013 0.000031480 0.000045241 18 1 0.000020904 0.000034388 -0.000034157 19 8 0.000001050 0.000027000 -0.000082866 20 8 -0.000217118 -0.000455899 0.000026877 21 8 -0.000192449 0.000248134 0.000189180 22 1 0.000033005 0.000026855 -0.000063760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000455899 RMS 0.000103303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000436353 RMS 0.000102354 Search for a local minimum. Step number 15 out of a maximum of 118 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 10 12 11 13 14 15 DE= -3.33D-05 DEPred=-4.16D-05 R= 8.01D-01 TightC=F SS= 1.41D+00 RLast= 1.67D-01 DXNew= 9.9872D-01 4.9951D-01 Trust test= 8.01D-01 RLast= 1.67D-01 DXMaxT set to 5.94D-01 ITU= 1 0 0 -1 1 0 1 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00177 0.00264 0.00273 0.00392 0.00738 Eigenvalues --- 0.00798 0.02126 0.03551 0.04316 0.04552 Eigenvalues --- 0.04850 0.05487 0.05522 0.05536 0.05597 Eigenvalues --- 0.05674 0.05727 0.05853 0.06538 0.07813 Eigenvalues --- 0.08089 0.08882 0.13252 0.15642 0.15840 Eigenvalues --- 0.15989 0.16002 0.16009 0.16036 0.16088 Eigenvalues --- 0.16168 0.16291 0.17201 0.17714 0.18601 Eigenvalues --- 0.18750 0.19923 0.23843 0.26557 0.27505 Eigenvalues --- 0.28857 0.29976 0.31395 0.33416 0.33719 Eigenvalues --- 0.34012 0.34081 0.34164 0.34211 0.34235 Eigenvalues --- 0.34243 0.34263 0.34365 0.34405 0.35369 Eigenvalues --- 0.35935 0.41049 0.44849 0.48955 0.55852 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 RFO step: Lambda=-2.67793169D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.68195 0.19664 0.12141 Iteration 1 RMS(Cart)= 0.00463537 RMS(Int)= 0.00001239 Iteration 2 RMS(Cart)= 0.00001392 RMS(Int)= 0.00000106 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05964 0.00006 0.00010 0.00001 0.00011 2.05975 R2 2.05557 0.00000 -0.00012 0.00007 -0.00005 2.05552 R3 2.05531 0.00003 0.00007 -0.00002 0.00005 2.05536 R4 2.93293 0.00007 0.00000 0.00042 0.00042 2.93335 R5 2.91430 0.00002 0.00089 -0.00068 0.00021 2.91451 R6 2.89682 -0.00004 -0.00037 0.00031 -0.00006 2.89675 R7 2.58784 0.00005 -0.00014 0.00018 0.00004 2.58788 R8 2.05847 -0.00002 -0.00007 0.00001 -0.00007 2.05841 R9 2.06435 0.00005 0.00014 -0.00002 0.00012 2.06447 R10 2.88630 -0.00029 0.00020 -0.00096 -0.00076 2.88554 R11 2.06915 0.00005 0.00011 0.00005 0.00016 2.06931 R12 2.86775 0.00002 0.00005 0.00024 0.00030 2.86805 R13 2.70008 0.00044 0.00018 0.00051 0.00069 2.70076 R14 2.05641 0.00011 0.00007 0.00007 0.00015 2.05655 R15 2.06042 0.00005 0.00004 0.00005 0.00008 2.06050 R16 2.05736 0.00001 0.00004 0.00000 0.00004 2.05741 R17 2.05899 0.00000 0.00003 -0.00003 0.00000 2.05899 R18 2.06036 0.00006 0.00008 0.00000 0.00009 2.06045 R19 2.05765 0.00004 0.00004 0.00004 0.00007 2.05772 R20 2.68640 -0.00032 -0.00107 -0.00001 -0.00109 2.68531 R21 1.81966 0.00004 0.00005 -0.00004 0.00001 1.81968 A1 1.90732 0.00001 0.00024 -0.00048 -0.00024 1.90708 A2 1.90861 -0.00003 -0.00021 0.00005 -0.00016 1.90845 A3 1.88466 0.00002 0.00001 0.00020 0.00021 1.88487 A4 1.89960 0.00000 -0.00033 0.00021 -0.00011 1.89949 A5 1.94347 -0.00010 0.00015 -0.00060 -0.00045 1.94302 A6 1.91992 0.00011 0.00013 0.00062 0.00075 1.92067 A7 1.95860 -0.00015 -0.00004 -0.00005 -0.00008 1.95852 A8 1.90512 0.00005 -0.00010 0.00016 0.00006 1.90518 A9 1.79457 -0.00001 0.00018 -0.00059 -0.00041 1.79416 A10 1.92359 0.00008 -0.00013 0.00057 0.00044 1.92403 A11 1.94651 0.00005 0.00011 -0.00013 -0.00002 1.94650 A12 1.93186 -0.00002 -0.00003 -0.00003 -0.00005 1.93181 A13 1.86117 0.00022 0.00010 0.00149 0.00158 1.86275 A14 1.90321 0.00004 -0.00043 0.00043 0.00000 1.90321 A15 2.01542 -0.00019 0.00005 -0.00034 -0.00029 2.01513 A16 1.87126 -0.00002 -0.00017 0.00022 0.00005 1.87131 A17 1.88216 0.00000 0.00072 -0.00062 0.00010 1.88226 A18 1.92435 -0.00003 -0.00026 -0.00106 -0.00132 1.92303 A19 1.90595 -0.00007 -0.00044 -0.00068 -0.00112 1.90483 A20 1.99175 -0.00028 -0.00124 0.00011 -0.00113 1.99063 A21 1.94322 0.00025 0.00108 0.00025 0.00134 1.94456 A22 1.92630 0.00010 0.00037 -0.00052 -0.00014 1.92616 A23 1.88339 0.00004 0.00059 0.00044 0.00103 1.88443 A24 1.80903 -0.00002 -0.00024 0.00048 0.00023 1.80926 A25 1.92537 -0.00008 -0.00049 0.00045 -0.00004 1.92533 A26 1.92023 0.00011 0.00031 0.00004 0.00035 1.92058 A27 1.93684 -0.00004 0.00041 -0.00057 -0.00016 1.93668 A28 1.88888 -0.00003 -0.00026 0.00015 -0.00011 1.88877 A29 1.89547 0.00005 -0.00002 0.00000 -0.00002 1.89545 A30 1.89605 -0.00002 0.00003 -0.00006 -0.00002 1.89602 A31 1.92073 -0.00006 -0.00036 0.00000 -0.00036 1.92037 A32 1.93022 0.00002 0.00027 -0.00031 -0.00004 1.93018 A33 1.92301 -0.00003 0.00006 0.00002 0.00007 1.92308 A34 1.89062 0.00002 -0.00002 0.00009 0.00007 1.89069 A35 1.89539 0.00004 0.00012 0.00012 0.00024 1.89563 A36 1.90316 0.00000 -0.00006 0.00009 0.00003 1.90319 A37 1.90013 0.00027 0.00068 0.00020 0.00088 1.90101 A38 1.77918 -0.00003 0.00000 0.00032 0.00032 1.77951 D1 0.99575 -0.00002 -0.00259 -0.00317 -0.00576 0.98999 D2 -1.14193 -0.00005 -0.00234 -0.00397 -0.00631 -1.14823 D3 3.08954 -0.00005 -0.00236 -0.00371 -0.00607 3.08348 D4 -1.09824 0.00002 -0.00298 -0.00235 -0.00533 -1.10357 D5 3.04727 -0.00001 -0.00273 -0.00315 -0.00588 3.04139 D6 0.99555 -0.00001 -0.00275 -0.00289 -0.00564 0.98991 D7 3.07747 0.00001 -0.00276 -0.00264 -0.00540 3.07207 D8 0.93980 -0.00002 -0.00251 -0.00344 -0.00595 0.93385 D9 -1.11192 -0.00001 -0.00253 -0.00318 -0.00571 -1.11763 D10 3.11792 -0.00007 -0.00256 -0.00093 -0.00349 3.11443 D11 -1.15004 0.00004 -0.00292 0.00031 -0.00260 -1.15264 D12 1.02752 -0.00011 -0.00357 -0.00101 -0.00458 1.02294 D13 -1.03809 -0.00006 -0.00280 -0.00036 -0.00316 -1.04125 D14 0.97713 0.00005 -0.00316 0.00089 -0.00227 0.97486 D15 -3.12850 -0.00010 -0.00381 -0.00044 -0.00425 -3.13274 D16 1.11498 0.00001 -0.00284 -0.00008 -0.00292 1.11206 D17 3.13020 0.00012 -0.00320 0.00117 -0.00203 3.12817 D18 -0.97543 -0.00003 -0.00385 -0.00016 -0.00401 -0.97943 D19 -3.09511 -0.00003 0.00268 -0.00069 0.00199 -3.09311 D20 1.09984 -0.00003 0.00276 -0.00060 0.00216 1.10200 D21 -1.00550 -0.00003 0.00263 -0.00052 0.00211 -1.00339 D22 1.02953 0.00008 0.00288 -0.00111 0.00177 1.03130 D23 -1.05871 0.00008 0.00296 -0.00103 0.00193 -1.05677 D24 3.11914 0.00008 0.00283 -0.00095 0.00188 3.12102 D25 -1.13205 -0.00002 0.00284 -0.00133 0.00151 -1.13053 D26 3.06290 -0.00002 0.00292 -0.00124 0.00168 3.06458 D27 0.95756 -0.00003 0.00278 -0.00116 0.00163 0.95918 D28 0.42317 0.00004 -0.00016 0.00318 0.00302 0.42619 D29 -1.74172 0.00016 0.00057 0.00431 0.00488 -1.73684 D30 2.50111 0.00020 0.00095 0.00345 0.00440 2.50551 D31 -1.65569 -0.00012 -0.00084 0.00194 0.00111 -1.65458 D32 2.46260 0.00000 -0.00010 0.00307 0.00297 2.46557 D33 0.42225 0.00004 0.00028 0.00221 0.00249 0.42474 D34 2.58972 -0.00008 -0.00091 0.00262 0.00171 2.59144 D35 0.42483 0.00004 -0.00017 0.00375 0.00357 0.42841 D36 -1.61552 0.00008 0.00021 0.00289 0.00309 -1.61243 D37 1.00734 -0.00012 -0.00025 -0.00070 -0.00096 1.00638 D38 -1.07536 -0.00011 0.00018 -0.00120 -0.00102 -1.07638 D39 3.10891 -0.00014 -0.00033 -0.00078 -0.00111 3.10780 D40 -1.14659 0.00010 0.00095 0.00052 0.00147 -1.14512 D41 3.05390 0.00011 0.00138 0.00003 0.00141 3.05530 D42 0.95499 0.00008 0.00087 0.00044 0.00131 0.95630 D43 3.12381 0.00002 0.00023 -0.00001 0.00021 3.12403 D44 1.04111 0.00003 0.00066 -0.00051 0.00016 1.04127 D45 -1.05780 0.00000 0.00015 -0.00009 0.00006 -1.05774 D46 -1.10873 -0.00006 -0.00081 0.00164 0.00082 -1.10791 D47 0.98262 0.00004 -0.00033 0.00123 0.00090 0.98353 D48 3.02568 0.00016 0.00023 0.00107 0.00131 3.02699 D49 -1.65281 0.00011 -0.00215 0.01038 0.00823 -1.64458 Item Value Threshold Converged? Maximum Force 0.000436 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.021852 0.001800 NO RMS Displacement 0.004635 0.001200 NO Predicted change in Energy=-4.595370D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.626228 1.460775 -0.677548 2 1 0 1.530685 2.242151 0.076353 3 1 0 0.892292 1.627944 -1.462763 4 1 0 2.621933 1.500450 -1.113415 5 6 0 1.404883 0.091817 0.019935 6 6 0 0.043381 0.018008 0.740718 7 1 0 -0.030012 -0.980092 1.170718 8 1 0 0.040297 0.728628 1.570476 9 6 0 -1.180960 0.237101 -0.145058 10 1 0 -0.926036 -0.017169 -1.179200 11 6 0 -1.754013 1.640576 -0.072253 12 1 0 -0.996246 2.372660 -0.344645 13 1 0 -2.086695 1.856119 0.943510 14 1 0 -2.601594 1.750707 -0.746652 15 6 0 2.545192 -0.156627 1.013787 16 1 0 2.430399 -1.136541 1.476119 17 1 0 2.538274 0.597127 1.801603 18 1 0 3.504818 -0.124963 0.500161 19 8 0 1.470227 -0.793848 -1.022520 20 8 0 -2.271650 -0.594178 0.257350 21 8 0 -1.902232 -1.955249 0.083377 22 1 0 -2.251127 -2.146158 -0.793586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089975 0.000000 3 H 1.087736 1.775858 0.000000 4 H 1.087649 1.776651 1.769168 0.000000 5 C 1.552263 2.154749 2.195639 2.179435 0.000000 6 C 2.568747 2.756858 2.857949 3.504907 1.542292 7 H 3.480955 3.743830 3.819387 4.289890 2.128900 8 H 2.846898 2.597001 3.276461 3.803133 2.161435 9 C 3.108252 3.379685 2.822971 4.122591 2.595171 10 H 2.991659 3.566009 2.468425 3.859479 2.623545 11 C 3.438712 3.342636 2.989416 4.500284 3.519343 12 H 2.796378 2.565083 2.317620 3.800391 3.331753 13 H 4.070618 3.739843 3.836219 5.150594 4.019561 14 H 4.238316 4.242003 3.568631 5.242364 4.403570 15 C 2.514180 2.768058 3.471322 2.697551 1.532897 16 H 3.468577 3.766217 4.318006 3.700823 2.163566 17 H 2.779191 2.588016 3.798411 3.052919 2.171233 18 H 2.725925 3.111277 3.708241 2.454604 2.165026 19 O 2.286190 3.229313 2.528418 2.568752 1.369447 20 O 4.504477 4.747133 4.231683 5.496691 3.747512 21 O 4.969734 5.422466 4.799915 5.817407 3.889925 22 H 5.296916 5.858000 4.957089 6.094814 4.363114 6 7 8 9 10 6 C 0.000000 7 H 1.089261 0.000000 8 H 1.092469 1.756267 0.000000 9 C 1.526961 2.130142 2.162434 0.000000 10 H 2.151068 2.692990 3.008443 1.095030 0.000000 11 C 2.554265 3.374175 2.598028 1.517707 2.158471 12 H 2.793425 3.804060 2.728543 2.152804 2.532330 13 H 2.820816 3.510793 2.487653 2.150944 3.059777 14 H 3.494340 4.212672 3.659688 2.161278 2.473860 15 C 2.522722 2.708210 2.714421 3.922009 4.108293 16 H 2.751664 2.484224 3.033208 4.190110 4.423728 17 H 2.772246 3.079242 2.512092 4.213290 4.611289 18 H 3.472731 3.698097 3.725198 4.743829 4.739656 19 O 2.409151 2.663775 3.329604 2.976842 2.523857 20 O 2.442905 2.451145 2.969716 1.429182 2.051168 21 O 2.848025 2.374542 3.631539 2.319227 2.510620 22 H 3.507488 3.186150 4.370790 2.691797 2.537156 11 12 13 14 15 11 C 0.000000 12 H 1.088281 0.000000 13 H 1.090372 1.765003 0.000000 14 H 1.088732 1.767930 1.769994 0.000000 15 C 4.784620 4.558992 5.050789 5.764242 0.000000 16 H 5.255391 5.231784 5.444615 6.212719 1.089569 17 H 4.798317 4.500192 4.869469 5.851718 1.090342 18 H 5.576746 5.216454 5.948636 6.508530 1.088897 19 O 4.150319 4.070599 4.851731 4.809428 2.389173 20 O 2.317479 3.284993 2.551270 2.572036 4.895469 21 O 3.602242 4.442388 3.911571 3.861628 4.886746 22 H 3.886747 4.711262 4.366093 3.912875 5.498137 16 17 18 19 20 16 H 0.000000 17 H 1.767253 0.000000 18 H 1.769226 1.774647 0.000000 19 O 2.698623 3.324335 2.627837 0.000000 20 O 4.887619 5.190308 5.800578 3.959745 0.000000 21 O 4.624035 5.402316 5.723622 3.734346 1.421004 22 H 5.299771 6.099097 6.236178 3.966060 1.874442 21 22 21 O 0.000000 22 H 0.962932 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.871226 1.201462 -0.559065 2 1 0 1.922959 1.884040 0.289142 3 1 0 1.177095 1.597720 -1.296854 4 1 0 2.855712 1.116160 -1.013479 5 6 0 1.406309 -0.182918 -0.032885 6 6 0 0.057063 -0.101348 0.709777 7 1 0 -0.195705 -1.116519 1.013133 8 1 0 0.187073 0.485806 1.621828 9 6 0 -1.110130 0.447023 -0.107878 10 1 0 -0.909990 0.285592 -1.172290 11 6 0 -1.416919 1.909819 0.155831 12 1 0 -0.539261 2.521751 -0.043198 13 1 0 -1.700654 2.049889 1.199280 14 1 0 -2.232765 2.256780 -0.476111 15 6 0 2.485948 -0.758586 0.890564 16 1 0 2.195924 -1.752690 1.229392 17 1 0 2.619902 -0.123301 1.766529 18 1 0 3.433194 -0.835215 0.359011 19 8 0 1.304707 -0.924748 -1.179510 20 8 0 -2.332715 -0.218165 0.216729 21 8 0 -2.218786 -1.589856 -0.136451 22 1 0 -2.600116 -1.600575 -1.020595 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3524986 1.0465746 0.8693012 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 501.1994273481 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 = 501.1847363684 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 2.02D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "42-mha-14-f08-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000022 0.000005 0.000565 Ang= 0.06 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7543 S= 0.5021 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) = -462.011239302 A.U. after 16 cycles NFock= 16 Conv=0.15D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7543 S= 0.5021 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7543, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027764 0.000008312 0.000002681 2 1 -0.000009815 0.000011594 0.000018577 3 1 -0.000016205 -0.000009393 -0.000003042 4 1 -0.000003461 -0.000017885 0.000005255 5 6 0.000010016 -0.000029680 0.000047666 6 6 0.000050294 -0.000026165 -0.000024709 7 1 -0.000007624 -0.000017842 -0.000010281 8 1 -0.000001241 0.000022186 0.000015018 9 6 0.000061728 -0.000007330 -0.000052638 10 1 0.000035337 0.000025817 -0.000038466 11 6 -0.000023739 -0.000041841 0.000023132 12 1 0.000014209 -0.000013138 0.000009079 13 1 -0.000006373 0.000021692 0.000008927 14 1 -0.000009120 -0.000003275 -0.000003127 15 6 -0.000021821 0.000034136 0.000011755 16 1 -0.000012432 -0.000009967 -0.000005612 17 1 0.000004131 0.000012680 0.000016104 18 1 -0.000012036 0.000007411 -0.000020022 19 8 -0.000001973 0.000010582 -0.000070070 20 8 -0.000051248 -0.000008307 0.000022385 21 8 -0.000034098 0.000052638 0.000122786 22 1 0.000007708 -0.000022226 -0.000075399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122786 RMS 0.000030408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074373 RMS 0.000025461 Search for a local minimum. Step number 16 out of a maximum of 118 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 10 12 11 13 14 15 16 DE= -5.07D-06 DEPred=-4.60D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.50D-02 DXNew= 9.9872D-01 7.4910D-02 Trust test= 1.10D+00 RLast= 2.50D-02 DXMaxT set to 5.94D-01 ITU= 1 1 0 0 -1 1 0 1 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00176 0.00265 0.00286 0.00390 0.00692 Eigenvalues --- 0.00789 0.01858 0.03539 0.04392 0.04645 Eigenvalues --- 0.04847 0.05423 0.05523 0.05539 0.05594 Eigenvalues --- 0.05657 0.05716 0.05876 0.06222 0.07799 Eigenvalues --- 0.08030 0.08883 0.13149 0.15615 0.15830 Eigenvalues --- 0.15937 0.15999 0.16015 0.16026 0.16080 Eigenvalues --- 0.16179 0.16268 0.17214 0.17652 0.18679 Eigenvalues --- 0.18802 0.20488 0.23861 0.26659 0.27397 Eigenvalues --- 0.28861 0.30207 0.31419 0.33587 0.33718 Eigenvalues --- 0.34015 0.34083 0.34165 0.34210 0.34235 Eigenvalues --- 0.34253 0.34326 0.34364 0.34424 0.35880 Eigenvalues --- 0.36364 0.40754 0.44727 0.48961 0.55997 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 RFO step: Lambda=-2.25635123D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.31253 -0.23041 -0.03173 -0.05039 Iteration 1 RMS(Cart)= 0.00197367 RMS(Int)= 0.00000291 Iteration 2 RMS(Cart)= 0.00000339 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05975 0.00002 0.00001 0.00006 0.00006 2.05981 R2 2.05552 0.00001 0.00001 0.00002 0.00003 2.05556 R3 2.05536 -0.00001 -0.00001 -0.00004 -0.00005 2.05531 R4 2.93335 -0.00002 0.00006 -0.00004 0.00002 2.93338 R5 2.91451 -0.00003 -0.00019 -0.00013 -0.00032 2.91419 R6 2.89675 -0.00004 0.00011 -0.00021 -0.00010 2.89665 R7 2.58788 0.00005 0.00010 0.00009 0.00019 2.58807 R8 2.05841 0.00001 0.00001 0.00000 0.00001 2.05841 R9 2.06447 0.00003 0.00000 0.00010 0.00010 2.06457 R10 2.88554 0.00000 -0.00030 0.00016 -0.00014 2.88540 R11 2.06931 0.00004 0.00000 0.00016 0.00015 2.06946 R12 2.86805 -0.00002 0.00009 -0.00005 0.00003 2.86808 R13 2.70076 0.00007 0.00019 0.00011 0.00030 2.70106 R14 2.05655 0.00000 -0.00001 -0.00006 -0.00007 2.05648 R15 2.06050 0.00001 0.00002 0.00002 0.00003 2.06054 R16 2.05741 0.00001 0.00000 0.00003 0.00003 2.05744 R17 2.05899 0.00001 -0.00001 0.00001 0.00000 2.05899 R18 2.06045 0.00002 0.00000 0.00004 0.00004 2.06049 R19 2.05772 0.00000 0.00001 -0.00002 -0.00002 2.05770 R20 2.68531 -0.00004 0.00005 -0.00024 -0.00019 2.68512 R21 1.81968 0.00007 -0.00003 0.00016 0.00013 1.81981 A1 1.90708 0.00001 -0.00013 0.00006 -0.00007 1.90701 A2 1.90845 0.00002 0.00003 0.00013 0.00016 1.90861 A3 1.88487 0.00000 0.00010 0.00002 0.00012 1.88499 A4 1.89949 0.00002 0.00005 0.00005 0.00010 1.89959 A5 1.94302 -0.00002 -0.00018 -0.00006 -0.00024 1.94278 A6 1.92067 -0.00002 0.00013 -0.00019 -0.00006 1.92060 A7 1.95852 0.00000 0.00017 0.00007 0.00024 1.95876 A8 1.90518 0.00000 0.00000 -0.00018 -0.00017 1.90501 A9 1.79416 -0.00002 -0.00023 -0.00007 -0.00031 1.79385 A10 1.92403 -0.00001 0.00008 -0.00011 -0.00003 1.92400 A11 1.94650 0.00002 0.00001 0.00018 0.00019 1.94669 A12 1.93181 0.00002 -0.00004 0.00010 0.00006 1.93187 A13 1.86275 0.00003 0.00031 -0.00020 0.00011 1.86286 A14 1.90321 -0.00002 0.00016 0.00007 0.00023 1.90343 A15 2.01513 -0.00001 0.00009 -0.00007 0.00002 2.01515 A16 1.87131 0.00000 0.00004 0.00005 0.00009 1.87140 A17 1.88226 -0.00001 -0.00022 0.00002 -0.00020 1.88206 A18 1.92303 0.00001 -0.00036 0.00013 -0.00024 1.92280 A19 1.90483 -0.00003 -0.00016 0.00009 -0.00007 1.90476 A20 1.99063 0.00003 0.00008 0.00010 0.00017 1.99080 A21 1.94456 0.00003 -0.00002 0.00012 0.00009 1.94465 A22 1.92616 0.00000 -0.00004 0.00000 -0.00004 1.92612 A23 1.88443 0.00005 0.00024 0.00026 0.00050 1.88492 A24 1.80926 -0.00007 -0.00006 -0.00058 -0.00065 1.80861 A25 1.92533 -0.00003 0.00026 -0.00017 0.00009 1.92542 A26 1.92058 0.00003 -0.00004 0.00013 0.00009 1.92067 A27 1.93668 0.00000 -0.00020 0.00007 -0.00013 1.93655 A28 1.88877 -0.00001 0.00003 -0.00005 -0.00002 1.88874 A29 1.89545 0.00002 0.00000 0.00003 0.00002 1.89547 A30 1.89602 -0.00001 -0.00004 -0.00002 -0.00006 1.89597 A31 1.92037 -0.00002 0.00002 -0.00011 -0.00009 1.92029 A32 1.93018 0.00002 -0.00009 0.00002 -0.00007 1.93011 A33 1.92308 -0.00003 -0.00002 -0.00017 -0.00019 1.92289 A34 1.89069 0.00001 0.00002 0.00007 0.00009 1.89078 A35 1.89563 0.00002 0.00004 0.00013 0.00017 1.89580 A36 1.90319 0.00001 0.00003 0.00007 0.00010 1.90329 A37 1.90101 0.00007 0.00011 0.00046 0.00057 1.90158 A38 1.77951 0.00003 -0.00001 0.00046 0.00046 1.77997 D1 0.98999 -0.00001 -0.00183 0.00080 -0.00103 0.98896 D2 -1.14823 0.00001 -0.00205 0.00102 -0.00103 -1.14927 D3 3.08348 -0.00001 -0.00188 0.00101 -0.00087 3.08261 D4 -1.10357 -0.00001 -0.00163 0.00076 -0.00087 -1.10444 D5 3.04139 0.00001 -0.00185 0.00097 -0.00088 3.04051 D6 0.98991 0.00000 -0.00168 0.00097 -0.00071 0.98920 D7 3.07207 0.00000 -0.00166 0.00086 -0.00080 3.07127 D8 0.93385 0.00001 -0.00188 0.00107 -0.00081 0.93304 D9 -1.11763 0.00000 -0.00171 0.00107 -0.00064 -1.11827 D10 3.11443 0.00000 -0.00135 -0.00007 -0.00143 3.11300 D11 -1.15264 0.00001 -0.00106 -0.00008 -0.00114 -1.15379 D12 1.02294 0.00000 -0.00135 0.00009 -0.00126 1.02167 D13 -1.04125 -0.00002 -0.00117 -0.00033 -0.00150 -1.04275 D14 0.97486 0.00000 -0.00088 -0.00034 -0.00122 0.97365 D15 -3.13274 -0.00001 -0.00117 -0.00017 -0.00134 -3.13408 D16 1.11206 0.00002 -0.00117 -0.00014 -0.00131 1.11075 D17 3.12817 0.00003 -0.00088 -0.00015 -0.00103 3.12714 D18 -0.97943 0.00002 -0.00117 0.00002 -0.00115 -0.98058 D19 -3.09311 0.00000 -0.00023 -0.00006 -0.00029 -3.09340 D20 1.10200 0.00000 -0.00022 -0.00008 -0.00030 1.10170 D21 -1.00339 0.00000 -0.00019 -0.00007 -0.00026 -1.00365 D22 1.03130 0.00002 -0.00051 0.00005 -0.00046 1.03084 D23 -1.05677 0.00001 -0.00049 0.00002 -0.00047 -1.05725 D24 3.12102 0.00001 -0.00046 0.00003 -0.00043 3.12059 D25 -1.13053 -0.00001 -0.00054 -0.00019 -0.00072 -1.13126 D26 3.06458 -0.00002 -0.00052 -0.00021 -0.00074 3.06384 D27 0.95918 -0.00001 -0.00049 -0.00020 -0.00069 0.95849 D28 0.42619 0.00002 0.00286 -0.00008 0.00278 0.42897 D29 -1.73684 0.00001 0.00299 -0.00022 0.00276 -1.73407 D30 2.50551 0.00007 0.00303 0.00037 0.00341 2.50892 D31 -1.65458 0.00000 0.00256 0.00020 0.00277 -1.65181 D32 2.46557 -0.00001 0.00269 0.00006 0.00275 2.46833 D33 0.42474 0.00005 0.00274 0.00066 0.00340 0.42814 D34 2.59144 -0.00001 0.00284 0.00006 0.00290 2.59434 D35 0.42841 -0.00001 0.00297 -0.00008 0.00288 0.43129 D36 -1.61243 0.00005 0.00302 0.00052 0.00353 -1.60890 D37 1.00638 -0.00001 -0.00045 0.00051 0.00006 1.00645 D38 -1.07638 0.00000 -0.00061 0.00059 -0.00003 -1.07640 D39 3.10780 -0.00001 -0.00041 0.00048 0.00007 3.10787 D40 -1.14512 0.00001 -0.00025 0.00032 0.00006 -1.14506 D41 3.05530 0.00001 -0.00042 0.00040 -0.00003 3.05528 D42 0.95630 0.00001 -0.00022 0.00029 0.00007 0.95637 D43 3.12403 -0.00001 -0.00048 0.00032 -0.00016 3.12387 D44 1.04127 0.00000 -0.00065 0.00040 -0.00025 1.04102 D45 -1.05774 -0.00001 -0.00044 0.00029 -0.00015 -1.05789 D46 -1.10791 0.00004 -0.00006 0.00174 0.00169 -1.10622 D47 0.98353 0.00005 -0.00012 0.00209 0.00197 0.98550 D48 3.02699 0.00004 -0.00009 0.00193 0.00183 3.02883 D49 -1.64458 0.00005 0.00131 0.00341 0.00473 -1.63985 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.007325 0.001800 NO RMS Displacement 0.001974 0.001200 NO Predicted change in Energy=-6.046545D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.625414 1.461523 -0.676799 2 1 0 1.528018 2.242472 0.077353 3 1 0 0.892019 1.628076 -1.462675 4 1 0 2.621508 1.502503 -1.111588 5 6 0 1.404881 0.091892 0.019648 6 6 0 0.043431 0.016201 0.739976 7 1 0 -0.029851 -0.982784 1.167944 8 1 0 0.039669 0.725274 1.571125 9 6 0 -1.180795 0.236538 -0.145521 10 1 0 -0.926350 -0.018395 -1.179703 11 6 0 -1.752294 1.640688 -0.073149 12 1 0 -0.993885 2.371877 -0.346010 13 1 0 -2.084599 1.857075 0.942576 14 1 0 -2.599927 1.751338 -0.747424 15 6 0 2.545134 -0.156158 1.013580 16 1 0 2.430852 -1.136352 1.475446 17 1 0 2.537497 0.597330 1.801675 18 1 0 3.504729 -0.123554 0.499975 19 8 0 1.471508 -0.792748 -1.023728 20 8 0 -2.272879 -0.592703 0.257868 21 8 0 -1.905710 -1.954701 0.087253 22 1 0 -2.250329 -2.146156 -0.791355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090006 0.000000 3 H 1.087755 1.775856 0.000000 4 H 1.087623 1.776755 1.769227 0.000000 5 C 1.552276 2.154875 2.195489 2.179381 0.000000 6 C 2.568828 2.756692 2.858307 3.504835 1.542125 7 H 3.481036 3.744145 3.819240 4.289828 2.128842 8 H 2.847773 2.597773 3.278032 3.803542 2.161494 9 C 3.107677 3.378034 2.822735 4.122313 2.594981 10 H 2.992418 3.565898 2.469293 3.860708 2.623975 11 C 3.435899 3.338449 2.987194 4.497510 3.517831 12 H 2.792650 2.560464 2.314479 3.796444 3.329581 13 H 4.067313 3.734721 3.833788 5.147112 4.017977 14 H 4.235858 4.238089 3.566576 5.240030 4.402346 15 C 2.513992 2.768478 3.471040 2.696911 1.532843 16 H 3.468406 3.766460 4.317711 3.700359 2.163457 17 H 2.778769 2.588209 3.798160 3.051802 2.171153 18 H 2.725635 3.111924 3.707621 2.453829 2.164830 19 O 2.285997 3.229263 2.527622 2.568735 1.369548 20 O 4.504458 4.745274 4.231868 5.497302 3.748512 21 O 4.972243 5.422808 4.802693 5.821099 3.892702 22 H 5.296211 5.855819 4.956798 6.095085 4.362012 6 7 8 9 10 6 C 0.000000 7 H 1.089265 0.000000 8 H 1.092522 1.756373 0.000000 9 C 1.526887 2.129931 2.162237 0.000000 10 H 2.151009 2.691691 3.008868 1.095110 0.000000 11 C 2.554360 3.374866 2.598605 1.517724 2.158518 12 H 2.793671 3.804624 2.730374 2.152859 2.532390 13 H 2.821059 3.512489 2.487682 2.151037 3.059902 14 H 3.494339 4.212997 3.660047 2.161213 2.473799 15 C 2.522516 2.708817 2.713878 3.921769 4.108609 16 H 2.751194 2.484592 3.031923 4.190030 4.423850 17 H 2.772233 3.080528 2.511706 4.212771 4.611503 18 H 3.472422 3.698340 3.724850 4.743466 4.739919 19 O 2.409244 2.663385 3.329837 2.977481 2.524614 20 O 2.443049 2.451852 2.968094 1.429339 2.051727 21 O 2.847746 2.373049 3.628862 2.319744 2.512689 22 H 3.504583 3.181636 4.366979 2.690396 2.535961 11 12 13 14 15 11 C 0.000000 12 H 1.088244 0.000000 13 H 1.090389 1.764974 0.000000 14 H 1.088748 1.767929 1.769984 0.000000 15 C 4.783045 4.556764 5.049018 5.762927 0.000000 16 H 5.254408 5.230123 5.443698 6.211975 1.089569 17 H 4.796443 4.498025 4.867112 5.850023 1.090365 18 H 5.574702 5.213481 5.946375 6.506769 1.088887 19 O 4.149471 4.068454 4.851167 4.808878 2.389256 20 O 2.317027 3.284696 2.550625 2.571400 4.896420 21 O 3.602234 4.442794 3.910654 3.861781 4.889054 22 H 3.886392 4.710584 4.365758 3.913388 5.496758 16 17 18 19 20 16 H 0.000000 17 H 1.767328 0.000000 18 H 1.769327 1.774720 0.000000 19 O 2.698940 3.324387 2.627447 0.000000 20 O 4.889083 5.190302 5.801679 3.962694 0.000000 21 O 4.626288 5.403165 5.726804 3.740323 1.420902 22 H 5.298258 6.097032 6.235314 3.967087 1.874725 21 22 21 O 0.000000 22 H 0.963001 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.871480 1.201940 -0.556160 2 1 0 1.921227 1.883342 0.293152 3 1 0 1.178231 1.598766 -1.294500 4 1 0 2.856748 1.117872 -1.009043 5 6 0 1.406470 -0.183571 -0.033010 6 6 0 0.056651 -0.104167 0.708497 7 1 0 -0.196704 -1.120231 1.008369 8 1 0 0.185565 0.480247 1.622524 9 6 0 -1.109643 0.446824 -0.108542 10 1 0 -0.909713 0.286067 -1.173178 11 6 0 -1.414317 1.909847 0.156450 12 1 0 -0.535870 2.520749 -0.042056 13 1 0 -1.697909 2.049506 1.200011 14 1 0 -2.229718 2.258404 -0.475215 15 6 0 2.485512 -0.760415 0.890312 16 1 0 2.195405 -1.755125 1.227286 17 1 0 2.618595 -0.126425 1.767376 18 1 0 3.433093 -0.835843 0.359203 19 8 0 1.306502 -0.923065 -1.181407 20 8 0 -2.333620 -0.216170 0.216005 21 8 0 -2.222451 -1.588402 -0.135540 22 1 0 -2.599316 -1.598977 -1.021673 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3534134 1.0460653 0.8690242 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 501.1873665659 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 = 501.1726726498 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 2.02D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "42-mha-14-f08-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000500 0.000095 0.000274 Ang= -0.07 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7543 S= 0.5021 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) = -462.011240142 A.U. after 16 cycles NFock= 16 Conv=0.64D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7543 S= 0.5021 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7543, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012971 0.000015017 0.000000822 2 1 0.000004282 -0.000008096 0.000007621 3 1 0.000013931 0.000002957 -0.000004587 4 1 0.000005469 -0.000009751 -0.000000332 5 6 0.000056335 -0.000003517 -0.000015985 6 6 -0.000038541 -0.000004070 0.000012137 7 1 0.000009777 -0.000012933 -0.000002096 8 1 0.000013109 -0.000000920 -0.000009850 9 6 -0.000008316 -0.000011324 -0.000009863 10 1 -0.000004827 0.000000366 -0.000006461 11 6 -0.000024294 -0.000019819 0.000005011 12 1 0.000001477 0.000002789 0.000003103 13 1 0.000003463 0.000000944 -0.000000259 14 1 -0.000000281 0.000001100 0.000002932 15 6 -0.000018303 0.000017304 0.000010682 16 1 0.000005605 -0.000007510 0.000003020 17 1 0.000007593 -0.000004326 0.000003622 18 1 0.000002176 -0.000001686 -0.000002131 19 8 -0.000020019 0.000016436 -0.000002858 20 8 0.000005897 0.000001686 -0.000019288 21 8 0.000000499 0.000020245 0.000051812 22 1 -0.000002061 0.000005105 -0.000027051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056335 RMS 0.000014468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053280 RMS 0.000012953 Search for a local minimum. Step number 17 out of a maximum of 118 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 10 12 11 13 14 15 16 17 DE= -8.39D-07 DEPred=-6.05D-07 R= 1.39D+00 Trust test= 1.39D+00 RLast= 1.19D-02 DXMaxT set to 5.94D-01 ITU= 0 1 1 0 0 -1 1 0 1 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00174 0.00264 0.00294 0.00390 0.00663 Eigenvalues --- 0.00794 0.01475 0.03529 0.04393 0.04636 Eigenvalues --- 0.04847 0.05425 0.05526 0.05535 0.05596 Eigenvalues --- 0.05652 0.05686 0.05876 0.06268 0.07779 Eigenvalues --- 0.08017 0.09036 0.13059 0.15711 0.15803 Eigenvalues --- 0.15994 0.16005 0.16014 0.16039 0.16104 Eigenvalues --- 0.16146 0.16310 0.17202 0.17757 0.18575 Eigenvalues --- 0.18953 0.20188 0.23967 0.26714 0.27201 Eigenvalues --- 0.28978 0.30115 0.31531 0.33707 0.33937 Eigenvalues --- 0.34068 0.34080 0.34163 0.34232 0.34240 Eigenvalues --- 0.34264 0.34322 0.34366 0.34431 0.35870 Eigenvalues --- 0.37260 0.40974 0.44926 0.48953 0.55798 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-4.36043873D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.31892 -0.36598 0.05468 -0.01158 0.00397 Iteration 1 RMS(Cart)= 0.00088520 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05981 0.00000 0.00001 -0.00002 0.00000 2.05981 R2 2.05556 -0.00001 0.00002 -0.00002 0.00000 2.05556 R3 2.05531 0.00001 -0.00002 0.00002 0.00000 2.05531 R4 2.93338 0.00000 0.00001 0.00001 0.00002 2.93340 R5 2.91419 0.00004 -0.00012 0.00016 0.00003 2.91423 R6 2.89665 0.00001 -0.00003 0.00007 0.00004 2.89669 R7 2.58807 -0.00001 0.00004 -0.00003 0.00001 2.58808 R8 2.05841 0.00001 0.00000 0.00002 0.00002 2.05843 R9 2.06457 -0.00001 0.00002 -0.00004 -0.00002 2.06455 R10 2.88540 0.00002 -0.00001 -0.00002 -0.00003 2.88537 R11 2.06946 0.00000 0.00005 -0.00001 0.00004 2.06950 R12 2.86808 -0.00001 -0.00001 0.00001 0.00000 2.86808 R13 2.70106 -0.00002 0.00005 -0.00002 0.00003 2.70109 R14 2.05648 0.00000 -0.00002 0.00003 0.00001 2.05650 R15 2.06054 0.00000 0.00001 -0.00002 -0.00001 2.06053 R16 2.05744 0.00000 0.00001 -0.00001 -0.00001 2.05743 R17 2.05899 0.00001 0.00000 0.00001 0.00002 2.05900 R18 2.06049 0.00000 0.00001 -0.00001 -0.00001 2.06049 R19 2.05770 0.00000 -0.00001 0.00001 0.00000 2.05770 R20 2.68512 -0.00003 -0.00002 -0.00010 -0.00013 2.68499 R21 1.81981 0.00002 0.00005 0.00002 0.00007 1.81987 A1 1.90701 0.00001 -0.00002 0.00008 0.00006 1.90708 A2 1.90861 0.00001 0.00005 0.00000 0.00006 1.90867 A3 1.88499 -0.00001 0.00001 -0.00007 -0.00005 1.88493 A4 1.89959 0.00000 0.00005 -0.00005 -0.00001 1.89958 A5 1.94278 0.00002 -0.00006 0.00012 0.00006 1.94284 A6 1.92060 -0.00002 -0.00003 -0.00009 -0.00012 1.92048 A7 1.95876 0.00003 0.00001 0.00015 0.00016 1.95892 A8 1.90501 -0.00002 -0.00004 -0.00002 -0.00006 1.90495 A9 1.79385 -0.00001 -0.00006 -0.00001 -0.00007 1.79378 A10 1.92400 -0.00001 0.00001 -0.00003 -0.00002 1.92398 A11 1.94669 -0.00001 0.00004 -0.00010 -0.00006 1.94663 A12 1.93187 0.00002 0.00003 0.00001 0.00004 1.93191 A13 1.86286 -0.00002 0.00002 -0.00011 -0.00009 1.86277 A14 1.90343 -0.00003 0.00006 -0.00007 -0.00001 1.90342 A15 2.01515 0.00005 -0.00005 0.00015 0.00010 2.01525 A16 1.87140 0.00001 0.00004 0.00003 0.00007 1.87147 A17 1.88206 -0.00002 -0.00006 -0.00002 -0.00008 1.88198 A18 1.92280 0.00000 0.00000 0.00000 0.00000 1.92280 A19 1.90476 -0.00001 0.00001 -0.00002 -0.00001 1.90475 A20 1.99080 0.00003 0.00010 0.00002 0.00012 1.99092 A21 1.94465 0.00000 0.00000 -0.00002 -0.00002 1.94464 A22 1.92612 0.00000 -0.00005 0.00006 0.00001 1.92613 A23 1.88492 0.00001 0.00007 -0.00002 0.00006 1.88498 A24 1.80861 -0.00003 -0.00014 -0.00003 -0.00017 1.80845 A25 1.92542 0.00000 -0.00001 0.00008 0.00007 1.92550 A26 1.92067 0.00000 0.00003 -0.00005 -0.00002 1.92064 A27 1.93655 0.00000 -0.00003 0.00000 -0.00003 1.93652 A28 1.88874 0.00000 0.00001 -0.00003 -0.00002 1.88872 A29 1.89547 0.00000 0.00001 0.00000 0.00001 1.89548 A30 1.89597 0.00000 -0.00001 0.00001 0.00000 1.89596 A31 1.92029 0.00001 -0.00002 0.00007 0.00005 1.92034 A32 1.93011 0.00001 -0.00002 0.00005 0.00002 1.93013 A33 1.92289 0.00000 -0.00006 0.00002 -0.00003 1.92285 A34 1.89078 -0.00001 0.00003 -0.00004 -0.00001 1.89077 A35 1.89580 0.00000 0.00004 -0.00006 -0.00002 1.89578 A36 1.90329 0.00000 0.00003 -0.00004 -0.00001 1.90328 A37 1.90158 0.00001 0.00012 0.00009 0.00021 1.90179 A38 1.77997 -0.00001 0.00017 -0.00011 0.00006 1.78003 D1 0.98896 0.00000 0.00026 -0.00068 -0.00042 0.98854 D2 -1.14927 0.00001 0.00027 -0.00073 -0.00047 -1.14973 D3 3.08261 0.00000 0.00028 -0.00073 -0.00045 3.08216 D4 -1.10444 -0.00001 0.00031 -0.00082 -0.00051 -1.10495 D5 3.04051 0.00000 0.00032 -0.00087 -0.00055 3.03996 D6 0.98920 -0.00001 0.00033 -0.00087 -0.00054 0.98866 D7 3.07127 0.00000 0.00031 -0.00077 -0.00046 3.07082 D8 0.93304 0.00000 0.00032 -0.00082 -0.00050 0.93254 D9 -1.11827 -0.00001 0.00033 -0.00082 -0.00049 -1.11875 D10 3.11300 0.00002 0.00010 0.00041 0.00051 3.11351 D11 -1.15379 0.00000 0.00019 0.00035 0.00054 -1.15325 D12 1.02167 0.00002 0.00020 0.00041 0.00061 1.02228 D13 -1.04275 0.00000 0.00007 0.00047 0.00054 -1.04221 D14 0.97365 -0.00001 0.00015 0.00041 0.00056 0.97421 D15 -3.13408 0.00001 0.00016 0.00047 0.00064 -3.13344 D16 1.11075 0.00001 0.00014 0.00039 0.00054 1.11128 D17 3.12714 0.00000 0.00023 0.00033 0.00056 3.12770 D18 -0.98058 0.00001 0.00024 0.00039 0.00064 -0.97995 D19 -3.09340 0.00001 -0.00019 0.00029 0.00009 -3.09331 D20 1.10170 0.00001 -0.00020 0.00026 0.00006 1.10176 D21 -1.00365 0.00001 -0.00018 0.00026 0.00008 -1.00357 D22 1.03084 -0.00001 -0.00019 0.00013 -0.00006 1.03078 D23 -1.05725 -0.00001 -0.00019 0.00010 -0.00009 -1.05734 D24 3.12059 -0.00001 -0.00018 0.00010 -0.00007 3.12052 D25 -1.13126 0.00000 -0.00027 0.00027 0.00000 -1.13126 D26 3.06384 0.00000 -0.00028 0.00024 -0.00004 3.06381 D27 0.95849 0.00000 -0.00026 0.00025 -0.00002 0.95848 D28 0.42897 0.00000 0.00007 0.00031 0.00038 0.42935 D29 -1.73407 -0.00001 0.00006 0.00023 0.00029 -1.73379 D30 2.50892 0.00001 0.00017 0.00026 0.00043 2.50935 D31 -1.65181 0.00001 0.00013 0.00036 0.00049 -1.65133 D32 2.46833 -0.00001 0.00011 0.00028 0.00040 2.46872 D33 0.42814 0.00001 0.00023 0.00031 0.00054 0.42868 D34 2.59434 0.00000 0.00012 0.00033 0.00045 2.59478 D35 0.43129 -0.00001 0.00010 0.00025 0.00035 0.43165 D36 -1.60890 0.00001 0.00022 0.00028 0.00050 -1.60840 D37 1.00645 0.00000 0.00015 0.00008 0.00023 1.00668 D38 -1.07640 0.00001 0.00013 0.00010 0.00023 -1.07617 D39 3.10787 0.00001 0.00013 0.00013 0.00027 3.10814 D40 -1.14506 0.00000 0.00010 0.00005 0.00015 -1.14491 D41 3.05528 0.00000 0.00008 0.00007 0.00015 3.05542 D42 0.95637 0.00000 0.00008 0.00010 0.00019 0.95655 D43 3.12387 0.00000 0.00011 0.00006 0.00017 3.12403 D44 1.04102 0.00000 0.00009 0.00008 0.00017 1.04118 D45 -1.05789 0.00000 0.00010 0.00011 0.00020 -1.05769 D46 -1.10622 0.00003 0.00071 0.00041 0.00111 -1.10511 D47 0.98550 0.00002 0.00077 0.00036 0.00113 0.98663 D48 3.02883 0.00001 0.00068 0.00040 0.00108 3.02991 D49 -1.63985 0.00002 0.00183 0.00052 0.00235 -1.63750 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.004013 0.001800 NO RMS Displacement 0.000886 0.001200 YES Predicted change in Energy=-9.785424D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.625784 1.462052 -0.676334 2 1 0 1.528158 2.242641 0.078159 3 1 0 0.892838 1.629082 -1.462527 4 1 0 2.622113 1.502973 -1.110595 5 6 0 1.404750 0.092136 0.019417 6 6 0 0.043264 0.016300 0.739701 7 1 0 -0.029900 -0.982771 1.167516 8 1 0 0.039443 0.725291 1.570904 9 6 0 -1.181028 0.236531 -0.145708 10 1 0 -0.926713 -0.018717 -1.179867 11 6 0 -1.752569 1.640682 -0.073675 12 1 0 -0.994317 2.371870 -0.347002 13 1 0 -2.084591 1.857392 0.942068 14 1 0 -2.600415 1.751011 -0.747731 15 6 0 2.544942 -0.156744 1.013245 16 1 0 2.430452 -1.137160 1.474606 17 1 0 2.537519 0.596323 1.801740 18 1 0 3.504536 -0.124105 0.499637 19 8 0 1.471129 -0.791929 -1.024468 20 8 0 -2.273182 -0.592447 0.258096 21 8 0 -1.905962 -1.954597 0.089372 22 1 0 -2.248205 -2.146576 -0.790090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090004 0.000000 3 H 1.087753 1.775894 0.000000 4 H 1.087625 1.776790 1.769223 0.000000 5 C 1.552288 2.154844 2.195545 2.179303 0.000000 6 C 2.568992 2.756653 2.858784 3.504889 1.542142 7 H 3.481125 3.743999 3.819731 4.289742 2.128797 8 H 2.847696 2.597481 3.278235 3.803342 2.161495 9 C 3.108321 3.378503 2.823851 4.122956 2.595066 10 H 2.993571 3.566898 2.471013 3.861930 2.624175 11 C 3.436332 3.338949 2.987846 4.498001 3.517859 12 H 2.793054 2.561316 2.314624 3.796922 3.329711 13 H 4.067234 3.734529 3.833965 5.147047 4.017825 14 H 4.236667 4.238975 3.567719 5.240991 4.402469 15 C 2.513967 2.768624 3.471032 2.696537 1.532864 16 H 3.468421 3.766597 4.317766 3.700041 2.163517 17 H 2.778776 2.588417 3.798289 3.051371 2.171185 18 H 2.725530 3.112105 3.707387 2.453345 2.164826 19 O 2.285946 3.229188 2.527372 2.568805 1.369553 20 O 4.505114 4.745554 4.233133 5.498000 3.748707 21 O 4.973231 5.423109 4.804626 5.822214 3.892920 22 H 5.295557 5.854912 4.957209 6.094418 4.360185 6 7 8 9 10 6 C 0.000000 7 H 1.089276 0.000000 8 H 1.092512 1.756419 0.000000 9 C 1.526873 2.129871 2.162220 0.000000 10 H 2.151005 2.691446 3.008945 1.095131 0.000000 11 C 2.554450 3.375004 2.598825 1.517725 2.158542 12 H 2.793959 3.804928 2.730979 2.152917 2.532418 13 H 2.821053 3.512706 2.487691 2.151017 3.059914 14 H 3.494383 4.212990 3.660194 2.161190 2.473855 15 C 2.522530 2.708493 2.714128 3.921822 4.108672 16 H 2.751222 2.484245 3.032313 4.189897 4.423540 17 H 2.772302 3.080166 2.512031 4.213027 4.611850 18 H 3.472426 3.698055 3.725044 4.743526 4.740023 19 O 2.409216 2.663514 3.329811 2.977228 2.524214 20 O 2.443038 2.451878 2.967850 1.429357 2.051799 21 O 2.847253 2.372014 3.627857 2.319878 2.513469 22 H 3.502731 3.179235 4.365232 2.689478 2.534966 11 12 13 14 15 11 C 0.000000 12 H 1.088251 0.000000 13 H 1.090384 1.764961 0.000000 14 H 1.088745 1.767937 1.769975 0.000000 15 C 4.783381 4.557467 5.049196 5.763268 0.000000 16 H 5.254641 5.230735 5.443946 6.212080 1.089578 17 H 4.797158 4.499280 4.867569 5.850766 1.090362 18 H 5.574972 5.214054 5.946462 6.507105 1.088889 19 O 4.148956 4.067801 4.850702 4.808389 2.389312 20 O 2.316889 3.284633 2.550508 2.571102 4.896366 21 O 3.602242 4.442954 3.910276 3.861934 4.888391 22 H 3.886159 4.710087 4.365650 3.913698 5.494152 16 17 18 19 20 16 H 0.000000 17 H 1.767327 0.000000 18 H 1.769323 1.774714 0.000000 19 O 2.699048 3.324438 2.627476 0.000000 20 O 4.888842 5.190265 5.801699 3.962906 0.000000 21 O 4.625102 5.402215 5.726475 3.741281 1.420835 22 H 5.295054 6.094607 6.232802 3.965280 1.874737 21 22 21 O 0.000000 22 H 0.963036 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.872258 1.202446 -0.554471 2 1 0 1.921536 1.882931 0.295600 3 1 0 1.179748 1.600221 -1.292992 4 1 0 2.857858 1.118450 -1.006649 5 6 0 1.406489 -0.183481 -0.033066 6 6 0 0.056424 -0.104617 0.708087 7 1 0 -0.196966 -1.120949 1.007060 8 1 0 0.185065 0.479112 1.622578 9 6 0 -1.109715 0.446876 -0.108809 10 1 0 -0.909708 0.286522 -1.173514 11 6 0 -1.414416 1.909795 0.156733 12 1 0 -0.536038 2.520865 -0.041603 13 1 0 -1.697927 2.049044 1.200365 14 1 0 -2.229902 2.258512 -0.474728 15 6 0 2.485050 -0.761778 0.889945 16 1 0 2.194554 -1.756807 1.225665 17 1 0 2.618080 -0.128875 1.767797 18 1 0 3.432768 -0.836877 0.359029 19 8 0 1.306631 -0.921541 -1.182401 20 8 0 -2.333831 -0.216046 0.215435 21 8 0 -2.222623 -1.588456 -0.135131 22 1 0 -2.597025 -1.599256 -1.022344 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3534638 1.0460124 0.8689543 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 501.1833321047 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 = 501.1686387036 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 2.02D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "42-mha-14-f08-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000290 0.000058 0.000029 Ang= -0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7543 S= 0.5021 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) = -462.011240302 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7543 S= 0.5021 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7543, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013110 0.000006639 0.000009816 2 1 0.000003531 -0.000002358 0.000002722 3 1 0.000004875 0.000002053 0.000000840 4 1 0.000001870 -0.000001387 -0.000001731 5 6 0.000036267 -0.000015518 -0.000025803 6 6 -0.000024942 0.000005465 0.000017828 7 1 0.000008085 0.000000539 -0.000000180 8 1 0.000010317 0.000000298 -0.000002215 9 6 -0.000002719 -0.000012644 -0.000008438 10 1 -0.000004909 0.000003476 -0.000001381 11 6 -0.000007028 -0.000012197 0.000002562 12 1 0.000001606 -0.000003625 -0.000000455 13 1 0.000001550 -0.000000425 0.000002055 14 1 -0.000000468 0.000002613 0.000001002 15 6 -0.000017510 0.000008207 0.000001452 16 1 0.000001872 -0.000002143 -0.000001108 17 1 0.000003529 -0.000001519 0.000002768 18 1 0.000002014 -0.000001299 -0.000000393 19 8 -0.000003390 0.000007248 0.000005201 20 8 -0.000002022 0.000016788 -0.000001360 21 8 -0.000000734 0.000001087 -0.000002487 22 1 0.000001315 -0.000001298 -0.000000695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036267 RMS 0.000008756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020363 RMS 0.000004792 Search for a local minimum. Step number 18 out of a maximum of 118 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 10 12 11 13 14 15 16 17 18 DE= -1.60D-07 DEPred=-9.79D-08 R= 1.63D+00 Trust test= 1.63D+00 RLast= 4.07D-03 DXMaxT set to 5.94D-01 ITU= 0 0 1 1 0 0 -1 1 0 1 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00177 0.00265 0.00300 0.00388 0.00650 Eigenvalues --- 0.00766 0.01428 0.03525 0.04421 0.04633 Eigenvalues --- 0.04847 0.05376 0.05521 0.05529 0.05600 Eigenvalues --- 0.05613 0.05670 0.05839 0.06243 0.07746 Eigenvalues --- 0.08084 0.09036 0.12932 0.15640 0.15795 Eigenvalues --- 0.15972 0.15997 0.16021 0.16040 0.16079 Eigenvalues --- 0.16146 0.16334 0.17211 0.17801 0.18498 Eigenvalues --- 0.19041 0.20503 0.24102 0.26693 0.27112 Eigenvalues --- 0.28968 0.30084 0.31627 0.33353 0.33730 Eigenvalues --- 0.34028 0.34084 0.34165 0.34224 0.34241 Eigenvalues --- 0.34257 0.34328 0.34373 0.34450 0.35340 Eigenvalues --- 0.36132 0.40865 0.44878 0.49024 0.55819 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-6.36078790D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.12095 -0.08698 -0.05894 0.02409 0.00089 Iteration 1 RMS(Cart)= 0.00029005 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05981 0.00000 0.00000 0.00000 0.00000 2.05981 R2 2.05556 0.00000 0.00000 -0.00001 -0.00001 2.05555 R3 2.05531 0.00000 0.00000 0.00001 0.00001 2.05532 R4 2.93340 0.00000 -0.00001 0.00000 -0.00001 2.93339 R5 2.91423 0.00002 -0.00001 0.00009 0.00008 2.91430 R6 2.89669 -0.00001 0.00000 -0.00002 -0.00002 2.89667 R7 2.58808 -0.00001 0.00001 -0.00003 -0.00002 2.58806 R8 2.05843 0.00000 0.00000 -0.00001 0.00000 2.05843 R9 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R10 2.88537 0.00002 0.00001 0.00002 0.00003 2.88540 R11 2.06950 0.00000 0.00001 0.00000 0.00000 2.06950 R12 2.86808 -0.00001 -0.00001 -0.00003 -0.00004 2.86805 R13 2.70109 -0.00001 0.00000 -0.00002 -0.00002 2.70107 R14 2.05650 0.00000 0.00000 0.00001 0.00000 2.05650 R15 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R16 2.05743 0.00000 0.00000 0.00000 0.00000 2.05743 R17 2.05900 0.00000 0.00000 0.00000 0.00000 2.05901 R18 2.06049 0.00000 0.00000 0.00001 0.00000 2.06049 R19 2.05770 0.00000 0.00000 0.00001 0.00001 2.05771 R20 2.68499 0.00000 0.00000 -0.00001 0.00000 2.68499 R21 1.81987 0.00000 0.00001 0.00000 0.00001 1.81989 A1 1.90708 0.00000 0.00001 0.00003 0.00004 1.90712 A2 1.90867 0.00000 0.00002 -0.00001 0.00001 1.90868 A3 1.88493 0.00000 -0.00001 -0.00002 -0.00003 1.88491 A4 1.89958 0.00000 0.00000 -0.00002 -0.00002 1.89957 A5 1.94284 0.00001 0.00001 0.00002 0.00003 1.94287 A6 1.92048 0.00000 -0.00004 0.00000 -0.00004 1.92044 A7 1.95892 0.00000 0.00003 -0.00006 -0.00003 1.95889 A8 1.90495 0.00000 -0.00002 -0.00002 -0.00004 1.90491 A9 1.79378 0.00000 -0.00001 0.00007 0.00006 1.79384 A10 1.92398 -0.00001 -0.00002 -0.00004 -0.00006 1.92392 A11 1.94663 0.00000 0.00000 0.00003 0.00003 1.94666 A12 1.93191 0.00000 0.00001 0.00004 0.00004 1.93196 A13 1.86277 -0.00001 -0.00005 -0.00001 -0.00006 1.86271 A14 1.90342 -0.00001 0.00001 -0.00008 -0.00007 1.90335 A15 2.01525 0.00001 0.00002 0.00000 0.00002 2.01527 A16 1.87147 0.00000 0.00001 0.00001 0.00002 1.87149 A17 1.88198 0.00000 -0.00002 0.00006 0.00004 1.88202 A18 1.92280 0.00000 0.00002 0.00002 0.00005 1.92285 A19 1.90475 0.00000 0.00002 0.00002 0.00004 1.90479 A20 1.99092 0.00000 0.00005 -0.00006 -0.00001 1.99091 A21 1.94464 0.00001 -0.00003 0.00006 0.00003 1.94466 A22 1.92613 0.00000 0.00001 -0.00002 -0.00001 1.92612 A23 1.88498 0.00000 0.00000 0.00003 0.00003 1.88501 A24 1.80845 -0.00001 -0.00005 -0.00002 -0.00008 1.80837 A25 1.92550 -0.00001 0.00001 -0.00006 -0.00005 1.92545 A26 1.92064 0.00000 -0.00001 0.00002 0.00001 1.92065 A27 1.93652 0.00000 0.00000 0.00003 0.00003 1.93655 A28 1.88872 0.00000 0.00000 0.00000 0.00000 1.88872 A29 1.89548 0.00000 0.00000 0.00000 0.00000 1.89548 A30 1.89596 0.00000 0.00000 0.00002 0.00002 1.89598 A31 1.92034 0.00000 0.00001 -0.00001 0.00000 1.92034 A32 1.93013 0.00001 0.00000 0.00003 0.00004 1.93017 A33 1.92285 0.00000 -0.00001 0.00001 0.00000 1.92285 A34 1.89077 0.00000 0.00000 0.00000 0.00000 1.89077 A35 1.89578 0.00000 0.00000 -0.00002 -0.00002 1.89576 A36 1.90328 0.00000 0.00000 -0.00001 -0.00001 1.90327 A37 1.90179 0.00000 0.00002 -0.00003 -0.00001 1.90178 A38 1.78003 0.00000 0.00001 0.00004 0.00005 1.78008 D1 0.98854 0.00000 0.00004 0.00013 0.00017 0.98871 D2 -1.14973 0.00001 0.00005 0.00024 0.00028 -1.14945 D3 3.08216 0.00000 0.00005 0.00017 0.00022 3.08238 D4 -1.10495 0.00000 0.00002 0.00009 0.00011 -1.10484 D5 3.03996 0.00000 0.00003 0.00020 0.00023 3.04019 D6 0.98866 0.00000 0.00003 0.00013 0.00017 0.98883 D7 3.07082 0.00000 0.00003 0.00011 0.00014 3.07095 D8 0.93254 0.00000 0.00004 0.00022 0.00026 0.93280 D9 -1.11875 0.00000 0.00004 0.00015 0.00019 -1.11856 D10 3.11351 0.00001 0.00008 0.00033 0.00040 3.11392 D11 -1.15325 0.00000 0.00007 0.00030 0.00036 -1.15289 D12 1.02228 0.00001 0.00012 0.00026 0.00038 1.02267 D13 -1.04221 0.00000 0.00007 0.00023 0.00030 -1.04192 D14 0.97421 0.00000 0.00006 0.00020 0.00026 0.97447 D15 -3.13344 0.00000 0.00011 0.00017 0.00028 -3.13317 D16 1.11128 0.00001 0.00007 0.00026 0.00033 1.11161 D17 3.12770 0.00000 0.00006 0.00023 0.00029 3.12799 D18 -0.97995 0.00000 0.00011 0.00020 0.00031 -0.97964 D19 -3.09331 0.00000 -0.00004 0.00009 0.00004 -3.09326 D20 1.10176 0.00000 -0.00005 0.00008 0.00002 1.10178 D21 -1.00357 0.00000 -0.00005 0.00006 0.00001 -1.00356 D22 1.03078 0.00000 -0.00006 0.00021 0.00014 1.03092 D23 -1.05734 0.00000 -0.00007 0.00019 0.00012 -1.05722 D24 3.12052 0.00000 -0.00007 0.00018 0.00011 3.12063 D25 -1.13126 0.00000 -0.00006 0.00018 0.00012 -1.13114 D26 3.06381 0.00000 -0.00007 0.00016 0.00010 3.06390 D27 0.95848 0.00000 -0.00006 0.00015 0.00009 0.95856 D28 0.42935 0.00000 0.00010 -0.00006 0.00003 0.42938 D29 -1.73379 0.00000 0.00004 -0.00001 0.00003 -1.73376 D30 2.50935 0.00001 0.00009 0.00002 0.00011 2.50947 D31 -1.65133 0.00000 0.00016 -0.00009 0.00007 -1.65126 D32 2.46872 0.00000 0.00010 -0.00004 0.00006 2.46878 D33 0.42868 0.00001 0.00016 -0.00001 0.00015 0.42882 D34 2.59478 0.00000 0.00014 -0.00015 -0.00001 2.59478 D35 0.43165 0.00000 0.00008 -0.00010 -0.00002 0.43163 D36 -1.60840 0.00000 0.00014 -0.00007 0.00007 -1.60832 D37 1.00668 0.00000 0.00005 0.00011 0.00016 1.00684 D38 -1.07617 0.00000 0.00005 0.00014 0.00019 -1.07599 D39 3.10814 0.00000 0.00006 0.00008 0.00014 3.10829 D40 -1.14491 0.00000 -0.00002 0.00014 0.00012 -1.14479 D41 3.05542 0.00000 -0.00002 0.00017 0.00015 3.05557 D42 0.95655 0.00000 -0.00001 0.00012 0.00011 0.95666 D43 3.12403 0.00000 0.00000 0.00013 0.00013 3.12417 D44 1.04118 0.00000 0.00000 0.00016 0.00016 1.04134 D45 -1.05769 0.00000 0.00001 0.00011 0.00012 -1.05757 D46 -1.10511 0.00000 0.00016 -0.00013 0.00003 -1.10507 D47 0.98663 0.00001 0.00017 -0.00005 0.00012 0.98675 D48 3.02991 0.00000 0.00015 -0.00007 0.00008 3.02999 D49 -1.63750 0.00000 0.00020 0.00021 0.00041 -1.63709 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001031 0.001800 YES RMS Displacement 0.000290 0.001200 YES Predicted change in Energy=-1.301479D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.09 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0878 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0876 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5523 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5421 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5329 -DE/DX = 0.0 ! ! R7 R(5,19) 1.3696 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0893 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0925 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5269 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0951 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5177 -DE/DX = 0.0 ! ! R13 R(9,20) 1.4294 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0883 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0904 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0887 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0896 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0904 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0889 -DE/DX = 0.0 ! ! R20 R(20,21) 1.4208 -DE/DX = 0.0 ! ! R21 R(21,22) 0.963 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.2675 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.3585 -DE/DX = 0.0 ! ! A3 A(2,1,5) 107.9988 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.8381 -DE/DX = 0.0 ! ! A5 A(3,1,5) 111.3165 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.0355 -DE/DX = 0.0 ! ! A7 A(1,5,6) 112.2379 -DE/DX = 0.0 ! ! A8 A(1,5,15) 109.1454 -DE/DX = 0.0 ! ! A9 A(1,5,19) 102.7762 -DE/DX = 0.0 ! ! A10 A(6,5,15) 110.236 -DE/DX = 0.0 ! ! A11 A(6,5,19) 111.5337 -DE/DX = 0.0 ! ! A12 A(15,5,19) 110.6904 -DE/DX = 0.0 ! ! A13 A(5,6,7) 106.7289 -DE/DX = 0.0 ! ! A14 A(5,6,8) 109.0582 -DE/DX = 0.0 ! ! A15 A(5,6,9) 115.4651 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.2275 -DE/DX = 0.0 ! ! A17 A(7,6,9) 107.8295 -DE/DX = 0.0 ! ! A18 A(8,6,9) 110.1683 -DE/DX = 0.0 ! ! A19 A(6,9,10) 109.1339 -DE/DX = 0.0 ! ! A20 A(6,9,11) 114.0713 -DE/DX = 0.0 ! ! A21 A(6,9,20) 111.4195 -DE/DX = 0.0 ! ! A22 A(10,9,11) 110.3591 -DE/DX = 0.0 ! ! A23 A(10,9,20) 108.0015 -DE/DX = 0.0 ! ! A24 A(11,9,20) 103.6163 -DE/DX = 0.0 ! ! A25 A(9,11,12) 110.3228 -DE/DX = 0.0 ! ! A26 A(9,11,13) 110.0447 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.9544 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.2157 -DE/DX = 0.0 ! ! A29 A(12,11,14) 108.6031 -DE/DX = 0.0 ! ! A30 A(13,11,14) 108.6307 -DE/DX = 0.0 ! ! A31 A(5,15,16) 110.0272 -DE/DX = 0.0 ! ! A32 A(5,15,17) 110.5884 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.1714 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.3333 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.6203 -DE/DX = 0.0 ! ! A36 A(17,15,18) 109.05 -DE/DX = 0.0 ! ! A37 A(9,20,21) 108.9645 -DE/DX = 0.0 ! ! A38 A(20,21,22) 101.9882 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 56.6393 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) -65.8748 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) 176.5945 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -63.309 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) 174.1769 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) 56.6463 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 175.9448 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) 53.4307 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) -64.0999 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) 178.3912 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) -66.0763 -DE/DX = 0.0 ! ! D12 D(1,5,6,9) 58.5725 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -59.7144 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 55.8181 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) -179.5331 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 63.6718 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 179.2043 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -56.1469 -DE/DX = 0.0 ! ! D19 D(1,5,15,16) -177.2335 -DE/DX = 0.0 ! ! D20 D(1,5,15,17) 63.126 -DE/DX = 0.0 ! ! D21 D(1,5,15,18) -57.5005 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 59.0594 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -60.581 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 178.7924 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -64.8163 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 175.5433 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) 54.9167 -DE/DX = 0.0 ! ! D28 D(5,6,9,10) 24.6 -DE/DX = 0.0 ! ! D29 D(5,6,9,11) -99.3387 -DE/DX = 0.0 ! ! D30 D(5,6,9,20) 143.7754 -DE/DX = 0.0 ! ! D31 D(7,6,9,10) -94.614 -DE/DX = 0.0 ! ! D32 D(7,6,9,11) 141.4472 -DE/DX = 0.0 ! ! D33 D(7,6,9,20) 24.5614 -DE/DX = 0.0 ! ! D34 D(8,6,9,10) 148.6702 -DE/DX = 0.0 ! ! D35 D(8,6,9,11) 24.7315 -DE/DX = 0.0 ! ! D36 D(8,6,9,20) -92.1544 -DE/DX = 0.0 ! ! D37 D(6,9,11,12) 57.6784 -DE/DX = 0.0 ! ! D38 D(6,9,11,13) -61.6602 -DE/DX = 0.0 ! ! D39 D(6,9,11,14) 178.0834 -DE/DX = 0.0 ! ! D40 D(10,9,11,12) -65.5985 -DE/DX = 0.0 ! ! D41 D(10,9,11,13) 175.0629 -DE/DX = 0.0 ! ! D42 D(10,9,11,14) 54.8065 -DE/DX = 0.0 ! ! D43 D(20,9,11,12) 178.994 -DE/DX = 0.0 ! ! D44 D(20,9,11,13) 59.6554 -DE/DX = 0.0 ! ! D45 D(20,9,11,14) -60.601 -DE/DX = 0.0 ! ! D46 D(6,9,20,21) -63.3179 -DE/DX = 0.0 ! ! D47 D(10,9,20,21) 56.5295 -DE/DX = 0.0 ! ! D48 D(11,9,20,21) 173.6009 -DE/DX = 0.0 ! ! D49 D(9,20,21,22) -93.8219 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.625784 1.462052 -0.676334 2 1 0 1.528158 2.242641 0.078159 3 1 0 0.892838 1.629082 -1.462527 4 1 0 2.622113 1.502973 -1.110595 5 6 0 1.404750 0.092136 0.019417 6 6 0 0.043264 0.016300 0.739701 7 1 0 -0.029900 -0.982771 1.167516 8 1 0 0.039443 0.725291 1.570904 9 6 0 -1.181028 0.236531 -0.145708 10 1 0 -0.926713 -0.018717 -1.179867 11 6 0 -1.752569 1.640682 -0.073675 12 1 0 -0.994317 2.371870 -0.347002 13 1 0 -2.084591 1.857392 0.942068 14 1 0 -2.600415 1.751011 -0.747731 15 6 0 2.544942 -0.156744 1.013245 16 1 0 2.430452 -1.137160 1.474606 17 1 0 2.537519 0.596323 1.801740 18 1 0 3.504536 -0.124105 0.499637 19 8 0 1.471129 -0.791929 -1.024468 20 8 0 -2.273182 -0.592447 0.258096 21 8 0 -1.905962 -1.954597 0.089372 22 1 0 -2.248205 -2.146576 -0.790090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090004 0.000000 3 H 1.087753 1.775894 0.000000 4 H 1.087625 1.776790 1.769223 0.000000 5 C 1.552288 2.154844 2.195545 2.179303 0.000000 6 C 2.568992 2.756653 2.858784 3.504889 1.542142 7 H 3.481125 3.743999 3.819731 4.289742 2.128797 8 H 2.847696 2.597481 3.278235 3.803342 2.161495 9 C 3.108321 3.378503 2.823851 4.122956 2.595066 10 H 2.993571 3.566898 2.471013 3.861930 2.624175 11 C 3.436332 3.338949 2.987846 4.498001 3.517859 12 H 2.793054 2.561316 2.314624 3.796922 3.329711 13 H 4.067234 3.734529 3.833965 5.147047 4.017825 14 H 4.236667 4.238975 3.567719 5.240991 4.402469 15 C 2.513967 2.768624 3.471032 2.696537 1.532864 16 H 3.468421 3.766597 4.317766 3.700041 2.163517 17 H 2.778776 2.588417 3.798289 3.051371 2.171185 18 H 2.725530 3.112105 3.707387 2.453345 2.164826 19 O 2.285946 3.229188 2.527372 2.568805 1.369553 20 O 4.505114 4.745554 4.233133 5.498000 3.748707 21 O 4.973231 5.423109 4.804626 5.822214 3.892920 22 H 5.295557 5.854912 4.957209 6.094418 4.360185 6 7 8 9 10 6 C 0.000000 7 H 1.089276 0.000000 8 H 1.092512 1.756419 0.000000 9 C 1.526873 2.129871 2.162220 0.000000 10 H 2.151005 2.691446 3.008945 1.095131 0.000000 11 C 2.554450 3.375004 2.598825 1.517725 2.158542 12 H 2.793959 3.804928 2.730979 2.152917 2.532418 13 H 2.821053 3.512706 2.487691 2.151017 3.059914 14 H 3.494383 4.212990 3.660194 2.161190 2.473855 15 C 2.522530 2.708493 2.714128 3.921822 4.108672 16 H 2.751222 2.484245 3.032313 4.189897 4.423540 17 H 2.772302 3.080166 2.512031 4.213027 4.611850 18 H 3.472426 3.698055 3.725044 4.743526 4.740023 19 O 2.409216 2.663514 3.329811 2.977228 2.524214 20 O 2.443038 2.451878 2.967850 1.429357 2.051799 21 O 2.847253 2.372014 3.627857 2.319878 2.513469 22 H 3.502731 3.179235 4.365232 2.689478 2.534966 11 12 13 14 15 11 C 0.000000 12 H 1.088251 0.000000 13 H 1.090384 1.764961 0.000000 14 H 1.088745 1.767937 1.769975 0.000000 15 C 4.783381 4.557467 5.049196 5.763268 0.000000 16 H 5.254641 5.230735 5.443946 6.212080 1.089578 17 H 4.797158 4.499280 4.867569 5.850766 1.090362 18 H 5.574972 5.214054 5.946462 6.507105 1.088889 19 O 4.148956 4.067801 4.850702 4.808389 2.389312 20 O 2.316889 3.284633 2.550508 2.571102 4.896366 21 O 3.602242 4.442954 3.910276 3.861934 4.888391 22 H 3.886159 4.710087 4.365650 3.913698 5.494152 16 17 18 19 20 16 H 0.000000 17 H 1.767327 0.000000 18 H 1.769323 1.774714 0.000000 19 O 2.699048 3.324438 2.627476 0.000000 20 O 4.888842 5.190265 5.801699 3.962906 0.000000 21 O 4.625102 5.402215 5.726475 3.741281 1.420835 22 H 5.295054 6.094607 6.232802 3.965280 1.874737 21 22 21 O 0.000000 22 H 0.963036 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.872258 1.202446 -0.554471 2 1 0 1.921536 1.882931 0.295600 3 1 0 1.179748 1.600221 -1.292992 4 1 0 2.857858 1.118450 -1.006649 5 6 0 1.406489 -0.183481 -0.033066 6 6 0 0.056424 -0.104617 0.708087 7 1 0 -0.196966 -1.120949 1.007060 8 1 0 0.185065 0.479112 1.622578 9 6 0 -1.109715 0.446876 -0.108809 10 1 0 -0.909708 0.286522 -1.173514 11 6 0 -1.414416 1.909795 0.156733 12 1 0 -0.536038 2.520865 -0.041603 13 1 0 -1.697927 2.049044 1.200365 14 1 0 -2.229902 2.258512 -0.474728 15 6 0 2.485050 -0.761778 0.889945 16 1 0 2.194554 -1.756807 1.225665 17 1 0 2.618080 -0.128875 1.767797 18 1 0 3.432768 -0.836877 0.359029 19 8 0 1.306631 -0.921541 -1.182401 20 8 0 -2.333831 -0.216046 0.215435 21 8 0 -2.222623 -1.588456 -0.135131 22 1 0 -2.597025 -1.599256 -1.022344 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3534638 1.0460124 0.8689543 ********************************************************************** 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 -- -19.30918 -19.30640 -19.29292 -10.35716 -10.34223 Alpha occ. eigenvalues -- -10.30057 -10.28368 -10.28323 -10.28206 -1.23409 Alpha occ. eigenvalues -- -1.13992 -1.01697 -0.89921 -0.85425 -0.81103 Alpha occ. eigenvalues -- -0.79563 -0.69899 -0.65112 -0.62208 -0.59051 Alpha occ. eigenvalues -- -0.57453 -0.55339 -0.54270 -0.53967 -0.51839 Alpha occ. eigenvalues -- -0.49927 -0.48831 -0.47926 -0.47121 -0.46415 Alpha occ. eigenvalues -- -0.45019 -0.44347 -0.42675 -0.39419 -0.38153 Alpha occ. eigenvalues -- -0.37466 -0.35128 Alpha virt. eigenvalues -- 0.02838 0.03428 0.03830 0.04002 0.05070 Alpha virt. eigenvalues -- 0.05537 0.05625 0.05761 0.06805 0.07590 Alpha virt. eigenvalues -- 0.07962 0.08497 0.08733 0.09336 0.10468 Alpha virt. eigenvalues -- 0.10804 0.11539 0.11824 0.12277 0.12511 Alpha virt. eigenvalues -- 0.12866 0.13320 0.13796 0.13933 0.14230 Alpha virt. eigenvalues -- 0.14351 0.14790 0.15260 0.15740 0.15976 Alpha virt. eigenvalues -- 0.16851 0.17197 0.17553 0.17854 0.18632 Alpha virt. eigenvalues -- 0.19407 0.19973 0.20986 0.21435 0.21769 Alpha virt. eigenvalues -- 0.22332 0.22818 0.23594 0.23694 0.24462 Alpha virt. eigenvalues -- 0.24582 0.25004 0.25549 0.25921 0.26263 Alpha virt. eigenvalues -- 0.26306 0.27068 0.27636 0.28034 0.28423 Alpha virt. eigenvalues -- 0.28882 0.29733 0.30038 0.30621 0.31054 Alpha virt. eigenvalues -- 0.31713 0.32200 0.32548 0.33012 0.33349 Alpha virt. eigenvalues -- 0.33867 0.34140 0.35204 0.35848 0.35998 Alpha virt. eigenvalues -- 0.36204 0.37329 0.37753 0.38100 0.38189 Alpha virt. eigenvalues -- 0.38499 0.39161 0.39821 0.40118 0.40359 Alpha virt. eigenvalues -- 0.40584 0.40994 0.41205 0.41399 0.41974 Alpha virt. eigenvalues -- 0.42134 0.42853 0.43017 0.43881 0.44164 Alpha virt. eigenvalues -- 0.44460 0.45064 0.45554 0.45813 0.46459 Alpha virt. eigenvalues -- 0.46847 0.47451 0.47613 0.48068 0.48846 Alpha virt. eigenvalues -- 0.49331 0.49564 0.50199 0.50393 0.51353 Alpha virt. eigenvalues -- 0.51656 0.52120 0.52783 0.53267 0.53637 Alpha virt. eigenvalues -- 0.53997 0.54621 0.55563 0.55804 0.56154 Alpha virt. eigenvalues -- 0.56974 0.57610 0.58237 0.58602 0.59006 Alpha virt. eigenvalues -- 0.59537 0.60159 0.60393 0.61076 0.61847 Alpha virt. eigenvalues -- 0.62154 0.62745 0.63625 0.64701 0.65096 Alpha virt. eigenvalues -- 0.65441 0.66112 0.66878 0.68218 0.68605 Alpha virt. eigenvalues -- 0.69010 0.69363 0.70075 0.70593 0.71639 Alpha virt. eigenvalues -- 0.71794 0.72765 0.73421 0.73827 0.74797 Alpha virt. eigenvalues -- 0.75835 0.76567 0.77090 0.77198 0.77569 Alpha virt. eigenvalues -- 0.77924 0.78603 0.79137 0.79977 0.80667 Alpha virt. eigenvalues -- 0.81796 0.81970 0.83060 0.83613 0.84059 Alpha virt. eigenvalues -- 0.84898 0.85147 0.85625 0.85805 0.86665 Alpha virt. eigenvalues -- 0.87285 0.88113 0.88505 0.89373 0.90133 Alpha virt. eigenvalues -- 0.90344 0.90734 0.91169 0.91663 0.92414 Alpha virt. eigenvalues -- 0.92739 0.93434 0.93752 0.93958 0.95147 Alpha virt. eigenvalues -- 0.95469 0.96779 0.97155 0.97540 0.98288 Alpha virt. eigenvalues -- 0.99209 0.99408 0.99910 1.00711 1.01496 Alpha virt. eigenvalues -- 1.01746 1.02344 1.02578 1.02841 1.04143 Alpha virt. eigenvalues -- 1.05078 1.06317 1.06644 1.06911 1.07845 Alpha virt. eigenvalues -- 1.08292 1.08701 1.09355 1.09932 1.11000 Alpha virt. eigenvalues -- 1.11124 1.12341 1.12548 1.13554 1.14123 Alpha virt. eigenvalues -- 1.14410 1.14953 1.15860 1.16260 1.17092 Alpha virt. eigenvalues -- 1.17499 1.17997 1.19147 1.19717 1.20221 Alpha virt. eigenvalues -- 1.20407 1.21755 1.21838 1.22734 1.23767 Alpha virt. eigenvalues -- 1.24306 1.25500 1.25986 1.26198 1.27006 Alpha virt. eigenvalues -- 1.27859 1.28479 1.29596 1.30825 1.31805 Alpha virt. eigenvalues -- 1.32509 1.33648 1.33838 1.34164 1.35262 Alpha virt. eigenvalues -- 1.35996 1.36231 1.37356 1.38081 1.38656 Alpha virt. eigenvalues -- 1.38965 1.39898 1.40008 1.40950 1.42360 Alpha virt. eigenvalues -- 1.42811 1.43880 1.43984 1.45183 1.46009 Alpha virt. eigenvalues -- 1.46131 1.47405 1.48531 1.49168 1.49488 Alpha virt. eigenvalues -- 1.50307 1.51269 1.51831 1.52078 1.53019 Alpha virt. eigenvalues -- 1.54006 1.55154 1.55789 1.56391 1.57266 Alpha virt. eigenvalues -- 1.58017 1.58343 1.59131 1.59273 1.59624 Alpha virt. eigenvalues -- 1.60356 1.60695 1.61440 1.61827 1.62801 Alpha virt. eigenvalues -- 1.63361 1.64140 1.64734 1.65552 1.66017 Alpha virt. eigenvalues -- 1.66401 1.67241 1.67884 1.68098 1.68866 Alpha virt. eigenvalues -- 1.70078 1.70252 1.71320 1.71821 1.73111 Alpha virt. eigenvalues -- 1.74672 1.75524 1.76078 1.76345 1.76668 Alpha virt. eigenvalues -- 1.77305 1.77897 1.78800 1.79321 1.80022 Alpha virt. eigenvalues -- 1.80927 1.81331 1.81556 1.82387 1.83356 Alpha virt. eigenvalues -- 1.83847 1.84288 1.85709 1.86176 1.87109 Alpha virt. eigenvalues -- 1.89858 1.90218 1.90548 1.91565 1.92055 Alpha virt. eigenvalues -- 1.93223 1.94251 1.94824 1.95819 1.96923 Alpha virt. eigenvalues -- 1.97188 1.98823 1.99855 2.01124 2.01865 Alpha virt. eigenvalues -- 2.02704 2.03260 2.03567 2.04525 2.04821 Alpha virt. eigenvalues -- 2.06463 2.07198 2.08424 2.08640 2.10736 Alpha virt. eigenvalues -- 2.11128 2.12944 2.13041 2.14207 2.15100 Alpha virt. eigenvalues -- 2.15723 2.16316 2.16942 2.18268 2.19300 Alpha virt. eigenvalues -- 2.20614 2.21039 2.23162 2.23787 2.24699 Alpha virt. eigenvalues -- 2.26319 2.26624 2.28910 2.29362 2.30840 Alpha virt. eigenvalues -- 2.31847 2.32352 2.33544 2.34702 2.35429 Alpha virt. eigenvalues -- 2.36145 2.37667 2.38137 2.40002 2.41024 Alpha virt. eigenvalues -- 2.42094 2.44142 2.44564 2.46589 2.48763 Alpha virt. eigenvalues -- 2.49356 2.52117 2.54159 2.54580 2.55424 Alpha virt. eigenvalues -- 2.58173 2.58628 2.61604 2.63554 2.64130 Alpha virt. eigenvalues -- 2.64725 2.68009 2.68247 2.71335 2.72235 Alpha virt. eigenvalues -- 2.74441 2.75951 2.78471 2.79090 2.80188 Alpha virt. eigenvalues -- 2.81915 2.83375 2.86321 2.88407 2.90460 Alpha virt. eigenvalues -- 2.92668 2.94739 2.96144 2.96867 2.99301 Alpha virt. eigenvalues -- 3.03372 3.04112 3.05726 3.08266 3.08630 Alpha virt. eigenvalues -- 3.11200 3.13175 3.16386 3.19263 3.20286 Alpha virt. eigenvalues -- 3.22364 3.24259 3.25115 3.27691 3.29230 Alpha virt. eigenvalues -- 3.30207 3.30944 3.32839 3.33442 3.34755 Alpha virt. eigenvalues -- 3.35518 3.38297 3.38784 3.39213 3.41796 Alpha virt. eigenvalues -- 3.42542 3.43497 3.46389 3.46787 3.47189 Alpha virt. eigenvalues -- 3.48939 3.49848 3.50690 3.52794 3.53362 Alpha virt. eigenvalues -- 3.53941 3.54702 3.56162 3.56579 3.57422 Alpha virt. eigenvalues -- 3.58699 3.60068 3.60917 3.62547 3.64038 Alpha virt. eigenvalues -- 3.65518 3.65859 3.66697 3.67654 3.68055 Alpha virt. eigenvalues -- 3.70905 3.71177 3.72564 3.73604 3.73795 Alpha virt. eigenvalues -- 3.75845 3.76115 3.76740 3.78118 3.78567 Alpha virt. eigenvalues -- 3.79244 3.81333 3.81738 3.83761 3.86036 Alpha virt. eigenvalues -- 3.86740 3.87927 3.88871 3.89722 3.90512 Alpha virt. eigenvalues -- 3.91586 3.92500 3.93672 3.94561 3.98291 Alpha virt. eigenvalues -- 3.98585 3.99279 4.01802 4.02452 4.03209 Alpha virt. eigenvalues -- 4.03792 4.04868 4.05534 4.07481 4.07993 Alpha virt. eigenvalues -- 4.09441 4.10717 4.12176 4.13095 4.13732 Alpha virt. eigenvalues -- 4.14768 4.15256 4.17189 4.18993 4.19427 Alpha virt. eigenvalues -- 4.20187 4.21131 4.23558 4.23718 4.25494 Alpha virt. eigenvalues -- 4.27048 4.28378 4.29542 4.30668 4.32535 Alpha virt. eigenvalues -- 4.34582 4.35377 4.37570 4.38166 4.40143 Alpha virt. eigenvalues -- 4.42483 4.43687 4.43883 4.44699 4.45832 Alpha virt. eigenvalues -- 4.47529 4.48711 4.50381 4.51692 4.54244 Alpha virt. eigenvalues -- 4.54624 4.55638 4.57103 4.57786 4.60399 Alpha virt. eigenvalues -- 4.61091 4.61839 4.62706 4.64788 4.65041 Alpha virt. eigenvalues -- 4.67185 4.68452 4.68555 4.71428 4.73162 Alpha virt. eigenvalues -- 4.73742 4.73969 4.75330 4.76635 4.77844 Alpha virt. eigenvalues -- 4.79590 4.81839 4.84092 4.84926 4.87122 Alpha virt. eigenvalues -- 4.88191 4.90380 4.90651 4.92974 4.95285 Alpha virt. eigenvalues -- 4.96390 4.99046 5.01196 5.01666 5.02534 Alpha virt. eigenvalues -- 5.03965 5.06139 5.07022 5.07584 5.08964 Alpha virt. eigenvalues -- 5.11380 5.11672 5.13414 5.14426 5.15132 Alpha virt. eigenvalues -- 5.15672 5.17599 5.17861 5.18789 5.19837 Alpha virt. eigenvalues -- 5.20697 5.23599 5.24259 5.26568 5.28189 Alpha virt. eigenvalues -- 5.28771 5.30710 5.31201 5.32075 5.34663 Alpha virt. eigenvalues -- 5.34878 5.36743 5.41270 5.42843 5.44807 Alpha virt. eigenvalues -- 5.46245 5.47699 5.48442 5.51708 5.53036 Alpha virt. eigenvalues -- 5.54500 5.57628 5.59669 5.60787 5.62421 Alpha virt. eigenvalues -- 5.67284 5.69835 5.72639 5.76594 5.82237 Alpha virt. eigenvalues -- 5.83112 5.86720 5.87200 5.89432 5.91146 Alpha virt. eigenvalues -- 5.92991 5.94669 5.96125 5.97552 5.99173 Alpha virt. eigenvalues -- 6.02686 6.03914 6.06520 6.09764 6.12477 Alpha virt. eigenvalues -- 6.15089 6.19275 6.31336 6.35492 6.39286 Alpha virt. eigenvalues -- 6.39753 6.47123 6.48129 6.50270 6.53104 Alpha virt. eigenvalues -- 6.53758 6.56835 6.59942 6.60308 6.63440 Alpha virt. eigenvalues -- 6.65885 6.69627 6.72044 6.75187 6.76496 Alpha virt. eigenvalues -- 6.77605 6.80114 6.80633 6.82420 6.85205 Alpha virt. eigenvalues -- 6.92724 6.95680 6.98445 7.02586 7.04159 Alpha virt. eigenvalues -- 7.07530 7.09765 7.12113 7.15059 7.17618 Alpha virt. eigenvalues -- 7.20942 7.28415 7.35183 7.46773 7.53478 Alpha virt. eigenvalues -- 7.57420 7.61510 7.67717 7.75651 7.82903 Alpha virt. eigenvalues -- 8.26814 8.40108 15.02917 15.52635 15.65604 Alpha virt. eigenvalues -- 17.50294 17.62688 17.81662 18.23042 18.78035 Alpha virt. eigenvalues -- 19.45189 Beta occ. eigenvalues -- -19.30918 -19.30639 -19.27315 -10.35760 -10.34225 Beta occ. eigenvalues -- -10.29856 -10.28341 -10.28323 -10.28161 -1.23407 Beta occ. eigenvalues -- -1.08884 -1.01674 -0.88768 -0.85047 -0.80579 Beta occ. eigenvalues -- -0.79460 -0.69832 -0.64206 -0.62059 -0.58495 Beta occ. eigenvalues -- -0.56613 -0.54500 -0.54055 -0.52229 -0.51020 Beta occ. eigenvalues -- -0.49394 -0.48739 -0.47875 -0.46010 -0.45113 Beta occ. eigenvalues -- -0.44649 -0.43166 -0.42204 -0.38043 -0.36559 Beta occ. eigenvalues -- -0.34247 Beta virt. eigenvalues -- -0.06235 0.02887 0.03445 0.03889 0.04051 Beta virt. eigenvalues -- 0.05102 0.05581 0.05631 0.05819 0.06817 Beta virt. eigenvalues -- 0.07637 0.07975 0.08523 0.08779 0.09388 Beta virt. eigenvalues -- 0.10505 0.10817 0.11566 0.11857 0.12346 Beta virt. eigenvalues -- 0.12591 0.13081 0.13407 0.13840 0.13995 Beta virt. eigenvalues -- 0.14266 0.14384 0.14837 0.15298 0.15753 Beta virt. eigenvalues -- 0.15996 0.16917 0.17232 0.17588 0.17875 Beta virt. eigenvalues -- 0.18656 0.19458 0.20027 0.20999 0.21477 Beta virt. eigenvalues -- 0.21846 0.22371 0.22855 0.23694 0.23822 Beta virt. eigenvalues -- 0.24487 0.24670 0.25252 0.25617 0.25970 Beta virt. eigenvalues -- 0.26374 0.26405 0.27087 0.27786 0.28065 Beta virt. eigenvalues -- 0.28552 0.29051 0.29934 0.30276 0.30729 Beta virt. eigenvalues -- 0.31092 0.31757 0.32286 0.32630 0.33058 Beta virt. eigenvalues -- 0.33395 0.33921 0.34167 0.35254 0.35910 Beta virt. eigenvalues -- 0.36064 0.36326 0.37409 0.37816 0.38168 Beta virt. eigenvalues -- 0.38205 0.38520 0.39189 0.39934 0.40178 Beta virt. eigenvalues -- 0.40389 0.40642 0.41017 0.41273 0.41489 Beta virt. eigenvalues -- 0.42030 0.42292 0.42964 0.43121 0.43895 Beta virt. eigenvalues -- 0.44265 0.44509 0.45099 0.45611 0.45887 Beta virt. eigenvalues -- 0.46565 0.46877 0.47463 0.47681 0.48089 Beta virt. eigenvalues -- 0.48941 0.49404 0.49636 0.50233 0.50508 Beta virt. eigenvalues -- 0.51427 0.51748 0.52183 0.52855 0.53289 Beta virt. eigenvalues -- 0.53652 0.54089 0.54650 0.55590 0.55842 Beta virt. eigenvalues -- 0.56175 0.57001 0.57647 0.58272 0.58643 Beta virt. eigenvalues -- 0.59100 0.59584 0.60171 0.60526 0.61243 Beta virt. eigenvalues -- 0.61950 0.62233 0.62883 0.63640 0.64746 Beta virt. eigenvalues -- 0.65143 0.65640 0.66166 0.67078 0.68267 Beta virt. eigenvalues -- 0.68729 0.69092 0.69445 0.70184 0.70657 Beta virt. eigenvalues -- 0.71700 0.71949 0.72836 0.73514 0.73876 Beta virt. eigenvalues -- 0.74866 0.75993 0.76610 0.77121 0.77228 Beta virt. eigenvalues -- 0.77643 0.78024 0.78657 0.79243 0.80056 Beta virt. eigenvalues -- 0.80729 0.81826 0.81998 0.83147 0.83706 Beta virt. eigenvalues -- 0.84112 0.84914 0.85173 0.85641 0.85823 Beta virt. eigenvalues -- 0.86737 0.87321 0.88176 0.88540 0.89384 Beta virt. eigenvalues -- 0.90150 0.90434 0.90757 0.91205 0.91688 Beta virt. eigenvalues -- 0.92394 0.92809 0.93441 0.93845 0.93974 Beta virt. eigenvalues -- 0.95202 0.95525 0.96838 0.97245 0.97630 Beta virt. eigenvalues -- 0.98368 0.99270 0.99520 0.99992 1.00708 Beta virt. eigenvalues -- 1.01568 1.01904 1.02401 1.02626 1.02877 Beta virt. eigenvalues -- 1.04191 1.05190 1.06365 1.06677 1.06976 Beta virt. eigenvalues -- 1.07808 1.08372 1.08746 1.09542 1.09946 Beta virt. eigenvalues -- 1.11041 1.11157 1.12407 1.12651 1.13613 Beta virt. eigenvalues -- 1.14156 1.14412 1.15000 1.15862 1.16303 Beta virt. eigenvalues -- 1.17133 1.17556 1.18083 1.19207 1.19782 Beta virt. eigenvalues -- 1.20275 1.20494 1.21770 1.21875 1.22805 Beta virt. eigenvalues -- 1.23822 1.24379 1.25591 1.26057 1.26258 Beta virt. eigenvalues -- 1.27049 1.27895 1.28643 1.29672 1.30886 Beta virt. eigenvalues -- 1.31874 1.32575 1.33669 1.33853 1.34254 Beta virt. eigenvalues -- 1.35303 1.36065 1.36337 1.37404 1.38131 Beta virt. eigenvalues -- 1.38663 1.39166 1.39994 1.40049 1.41288 Beta virt. eigenvalues -- 1.42570 1.43283 1.43952 1.44342 1.45221 Beta virt. eigenvalues -- 1.46053 1.46239 1.47430 1.48585 1.49237 Beta virt. eigenvalues -- 1.49586 1.50394 1.51333 1.51851 1.52128 Beta virt. eigenvalues -- 1.53068 1.54099 1.55230 1.55806 1.56453 Beta virt. eigenvalues -- 1.57305 1.58066 1.58423 1.59184 1.59365 Beta virt. eigenvalues -- 1.59639 1.60426 1.60768 1.61467 1.61885 Beta virt. eigenvalues -- 1.62857 1.63411 1.64208 1.64774 1.65615 Beta virt. eigenvalues -- 1.66108 1.66566 1.67302 1.67982 1.68185 Beta virt. eigenvalues -- 1.68880 1.70122 1.70381 1.71397 1.71933 Beta virt. eigenvalues -- 1.73133 1.74768 1.75603 1.76165 1.76444 Beta virt. eigenvalues -- 1.76733 1.77382 1.77947 1.78852 1.79467 Beta virt. eigenvalues -- 1.80085 1.81035 1.81382 1.81620 1.82485 Beta virt. eigenvalues -- 1.83377 1.83937 1.84370 1.85729 1.86242 Beta virt. eigenvalues -- 1.87321 1.90003 1.90291 1.90659 1.91797 Beta virt. eigenvalues -- 1.92215 1.93458 1.94415 1.94922 1.95980 Beta virt. eigenvalues -- 1.97069 1.97258 1.98968 1.99972 2.01303 Beta virt. eigenvalues -- 2.01952 2.02857 2.03391 2.03650 2.04791 Beta virt. eigenvalues -- 2.05019 2.06544 2.07307 2.08635 2.08892 Beta virt. eigenvalues -- 2.10856 2.11441 2.13055 2.13167 2.14352 Beta virt. eigenvalues -- 2.15218 2.15903 2.16475 2.17006 2.18383 Beta virt. eigenvalues -- 2.19593 2.20833 2.21133 2.23253 2.23881 Beta virt. eigenvalues -- 2.24833 2.26484 2.26697 2.29095 2.29539 Beta virt. eigenvalues -- 2.31064 2.31934 2.32518 2.33802 2.34916 Beta virt. eigenvalues -- 2.35640 2.36235 2.37833 2.38271 2.40144 Beta virt. eigenvalues -- 2.41239 2.42346 2.44378 2.44687 2.46741 Beta virt. eigenvalues -- 2.48983 2.49408 2.52691 2.54546 2.54849 Beta virt. eigenvalues -- 2.55774 2.58482 2.59268 2.62129 2.64035 Beta virt. eigenvalues -- 2.64348 2.65196 2.68386 2.68851 2.71984 Beta virt. eigenvalues -- 2.72536 2.74994 2.76126 2.78754 2.79187 Beta virt. eigenvalues -- 2.80510 2.82186 2.83725 2.86520 2.89153 Beta virt. eigenvalues -- 2.90593 2.93178 2.95066 2.96653 2.97467 Beta virt. eigenvalues -- 2.99428 3.04195 3.04943 3.06018 3.08532 Beta virt. eigenvalues -- 3.08949 3.11533 3.13577 3.16492 3.19330 Beta virt. eigenvalues -- 3.20360 3.22454 3.24409 3.25333 3.27841 Beta virt. eigenvalues -- 3.29327 3.30364 3.31090 3.32951 3.33557 Beta virt. eigenvalues -- 3.34950 3.35641 3.38412 3.38950 3.39427 Beta virt. eigenvalues -- 3.41892 3.42683 3.43652 3.46444 3.46855 Beta virt. eigenvalues -- 3.47246 3.49061 3.49940 3.50789 3.52948 Beta virt. eigenvalues -- 3.53417 3.54041 3.54775 3.56269 3.56697 Beta virt. eigenvalues -- 3.57543 3.58831 3.60209 3.60964 3.62771 Beta virt. eigenvalues -- 3.64112 3.65609 3.66143 3.66832 3.67755 Beta virt. eigenvalues -- 3.68200 3.71048 3.71255 3.72605 3.73721 Beta virt. eigenvalues -- 3.73883 3.75990 3.76217 3.76810 3.78179 Beta virt. eigenvalues -- 3.78711 3.79402 3.81460 3.81826 3.83954 Beta virt. eigenvalues -- 3.86152 3.86787 3.88214 3.88940 3.89868 Beta virt. eigenvalues -- 3.90621 3.91706 3.92630 3.93743 3.94719 Beta virt. eigenvalues -- 3.98431 3.98696 3.99448 4.01844 4.02587 Beta virt. eigenvalues -- 4.03353 4.03890 4.05013 4.05681 4.07537 Beta virt. eigenvalues -- 4.08068 4.09554 4.10876 4.12325 4.13205 Beta virt. eigenvalues -- 4.13891 4.14905 4.15359 4.17312 4.19161 Beta virt. eigenvalues -- 4.19609 4.20273 4.21352 4.23674 4.23848 Beta virt. eigenvalues -- 4.25572 4.27210 4.28966 4.29883 4.30736 Beta virt. eigenvalues -- 4.32617 4.34729 4.35611 4.37865 4.38390 Beta virt. eigenvalues -- 4.40534 4.42627 4.43816 4.44274 4.45061 Beta virt. eigenvalues -- 4.45913 4.47684 4.48743 4.50507 4.51902 Beta virt. eigenvalues -- 4.54328 4.54673 4.55716 4.57172 4.57887 Beta virt. eigenvalues -- 4.60526 4.61199 4.61907 4.62802 4.64915 Beta virt. eigenvalues -- 4.65137 4.67322 4.68519 4.68651 4.71473 Beta virt. eigenvalues -- 4.73224 4.73838 4.74098 4.75421 4.76687 Beta virt. eigenvalues -- 4.77918 4.79655 4.81898 4.84281 4.85094 Beta virt. eigenvalues -- 4.87180 4.88330 4.90594 4.91123 4.93507 Beta virt. eigenvalues -- 4.95394 4.96572 4.99364 5.01464 5.01805 Beta virt. eigenvalues -- 5.03029 5.03999 5.06311 5.07245 5.07765 Beta virt. eigenvalues -- 5.09033 5.11803 5.11980 5.13619 5.14535 Beta virt. eigenvalues -- 5.15188 5.15788 5.17962 5.18066 5.18980 Beta virt. eigenvalues -- 5.19916 5.20806 5.23680 5.24370 5.26703 Beta virt. eigenvalues -- 5.28346 5.28903 5.30951 5.31390 5.32771 Beta virt. eigenvalues -- 5.34778 5.35048 5.36789 5.41641 5.43198 Beta virt. eigenvalues -- 5.44985 5.46358 5.47827 5.48655 5.51931 Beta virt. eigenvalues -- 5.53395 5.54587 5.57806 5.59748 5.60994 Beta virt. eigenvalues -- 5.62509 5.67363 5.69890 5.72684 5.76758 Beta virt. eigenvalues -- 5.82302 5.83246 5.86877 5.87388 5.89514 Beta virt. eigenvalues -- 5.91206 5.93074 5.94815 5.96289 5.97594 Beta virt. eigenvalues -- 5.99338 6.03002 6.04065 6.08305 6.10196 Beta virt. eigenvalues -- 6.12612 6.15367 6.19543 6.31467 6.35845 Beta virt. eigenvalues -- 6.39641 6.44790 6.48560 6.50076 6.52046 Beta virt. eigenvalues -- 6.53226 6.54131 6.57530 6.60007 6.60490 Beta virt. eigenvalues -- 6.63858 6.65953 6.69783 6.73066 6.75884 Beta virt. eigenvalues -- 6.76868 6.80310 6.81116 6.84498 6.85664 Beta virt. eigenvalues -- 6.86488 6.92858 6.95705 6.98510 7.02666 Beta virt. eigenvalues -- 7.04204 7.07823 7.11229 7.16027 7.19416 Beta virt. eigenvalues -- 7.20678 7.24968 7.28558 7.35228 7.46964 Beta virt. eigenvalues -- 7.58834 7.60841 7.63787 7.67823 7.75693 Beta virt. eigenvalues -- 7.82943 8.26815 8.40116 15.03000 15.53905 Beta virt. eigenvalues -- 15.67360 17.50361 17.62740 17.81818 18.23157 Beta virt. eigenvalues -- 18.78059 19.45286 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.459970 0.319461 0.378585 0.527528 -0.368150 0.001483 2 H 0.319461 0.400148 -0.027661 -0.018026 0.026790 -0.008392 3 H 0.378585 -0.027661 0.549929 -0.067078 -0.117653 -0.081664 4 H 0.527528 -0.018026 -0.067078 0.494288 -0.054104 0.022713 5 C -0.368150 0.026790 -0.117653 -0.054104 6.046802 -0.144555 6 C 0.001483 -0.008392 -0.081664 0.022713 -0.144555 6.479991 7 H 0.047685 0.011848 0.005247 -0.000803 -0.175757 0.451592 8 H -0.001692 -0.011733 0.004355 0.005744 -0.048829 0.365080 9 C -0.119253 -0.004040 0.001871 -0.002947 0.174987 -0.346678 10 H -0.011326 0.001464 -0.007511 -0.001278 0.034634 -0.045733 11 C 0.026800 0.002037 -0.011718 0.001499 -0.046440 0.078533 12 H 0.028652 0.002665 0.002935 0.001075 -0.019365 0.001175 13 H -0.001290 -0.000574 -0.005895 0.000522 0.005716 -0.018836 14 H -0.005347 -0.000108 -0.005217 0.000218 0.003466 0.000369 15 C -0.101412 -0.026014 0.039605 -0.072215 -0.631241 -0.047426 16 H 0.011137 -0.003140 0.003018 -0.000699 -0.122851 -0.035492 17 H -0.029666 -0.003517 0.004534 -0.012992 -0.013156 -0.023420 18 H -0.039172 0.001889 -0.000884 -0.017893 -0.049691 0.005898 19 O 0.106030 -0.000834 0.040420 -0.000768 -0.919830 0.091696 20 O 0.004687 0.000779 0.002036 -0.000682 -0.027243 0.101615 21 O -0.003639 -0.000704 -0.001968 0.000554 0.026138 0.121782 22 H -0.000552 -0.000124 0.000295 -0.000039 0.008323 -0.026496 7 8 9 10 11 12 1 C 0.047685 -0.001692 -0.119253 -0.011326 0.026800 0.028652 2 H 0.011848 -0.011733 -0.004040 0.001464 0.002037 0.002665 3 H 0.005247 0.004355 0.001871 -0.007511 -0.011718 0.002935 4 H -0.000803 0.005744 -0.002947 -0.001278 0.001499 0.001075 5 C -0.175757 -0.048829 0.174987 0.034634 -0.046440 -0.019365 6 C 0.451592 0.365080 -0.346678 -0.045733 0.078533 0.001175 7 H 0.861119 -0.067338 -0.235053 -0.010624 0.014902 0.015480 8 H -0.067338 0.617292 -0.178504 -0.014785 -0.004160 0.001990 9 C -0.235053 -0.178504 6.674799 0.293495 -0.338221 -0.031287 10 H -0.010624 -0.014785 0.293495 0.577822 -0.081203 -0.008019 11 C 0.014902 -0.004160 -0.338221 -0.081203 6.168544 0.351738 12 H 0.015480 0.001990 -0.031287 -0.008019 0.351738 0.386076 13 H -0.012803 -0.023759 -0.014506 0.002065 0.404318 -0.039921 14 H -0.009301 0.002079 -0.039034 -0.028846 0.450226 -0.038969 15 C -0.164101 0.020115 -0.036465 -0.003696 0.008982 0.000958 16 H -0.044673 -0.002239 0.006498 -0.000999 0.001067 0.000326 17 H -0.002764 -0.016168 0.008187 0.001705 -0.002506 -0.001249 18 H -0.001334 -0.003194 0.005542 -0.000210 0.000270 -0.000033 19 O 0.042276 -0.009889 0.014261 0.013629 -0.016781 -0.001052 20 O 0.106887 0.042342 -0.398305 -0.079487 0.031778 -0.003576 21 O -0.122040 0.005230 -0.167386 0.014768 0.006904 0.000904 22 H 0.005309 0.002029 0.031892 0.021343 -0.008989 -0.000153 13 14 15 16 17 18 1 C -0.001290 -0.005347 -0.101412 0.011137 -0.029666 -0.039172 2 H -0.000574 -0.000108 -0.026014 -0.003140 -0.003517 0.001889 3 H -0.005895 -0.005217 0.039605 0.003018 0.004534 -0.000884 4 H 0.000522 0.000218 -0.072215 -0.000699 -0.012992 -0.017893 5 C 0.005716 0.003466 -0.631241 -0.122851 -0.013156 -0.049691 6 C -0.018836 0.000369 -0.047426 -0.035492 -0.023420 0.005898 7 H -0.012803 -0.009301 -0.164101 -0.044673 -0.002764 -0.001334 8 H -0.023759 0.002079 0.020115 -0.002239 -0.016168 -0.003194 9 C -0.014506 -0.039034 -0.036465 0.006498 0.008187 0.005542 10 H 0.002065 -0.028846 -0.003696 -0.000999 0.001705 -0.000210 11 C 0.404318 0.450226 0.008982 0.001067 -0.002506 0.000270 12 H -0.039921 -0.038969 0.000958 0.000326 -0.001249 -0.000033 13 H 0.429633 0.035775 0.001435 0.000216 -0.000253 0.000248 14 H 0.035775 0.414781 0.000274 0.000070 -0.000089 0.000088 15 C 0.001435 0.000274 7.049173 0.535805 0.420359 0.433977 16 H 0.000216 0.000070 0.535805 0.407153 -0.006519 -0.006961 17 H -0.000253 -0.000089 0.420359 -0.006519 0.390809 0.002488 18 H 0.000248 0.000088 0.433977 -0.006961 0.002488 0.392544 19 O -0.000908 -0.000306 0.090289 0.023109 -0.005172 0.005704 20 O 0.009591 0.025889 -0.002277 -0.001722 -0.000311 -0.000135 21 O -0.002764 -0.000712 0.009990 0.001511 -0.000090 0.000213 22 H -0.001501 -0.000909 0.000628 -0.000508 0.000092 0.000045 19 20 21 22 1 C 0.106030 0.004687 -0.003639 -0.000552 2 H -0.000834 0.000779 -0.000704 -0.000124 3 H 0.040420 0.002036 -0.001968 0.000295 4 H -0.000768 -0.000682 0.000554 -0.000039 5 C -0.919830 -0.027243 0.026138 0.008323 6 C 0.091696 0.101615 0.121782 -0.026496 7 H 0.042276 0.106887 -0.122040 0.005309 8 H -0.009889 0.042342 0.005230 0.002029 9 C 0.014261 -0.398305 -0.167386 0.031892 10 H 0.013629 -0.079487 0.014768 0.021343 11 C -0.016781 0.031778 0.006904 -0.008989 12 H -0.001052 -0.003576 0.000904 -0.000153 13 H -0.000908 0.009591 -0.002764 -0.001501 14 H -0.000306 0.025889 -0.000712 -0.000909 15 C 0.090289 -0.002277 0.009990 0.000628 16 H 0.023109 -0.001722 0.001511 -0.000508 17 H -0.005172 -0.000311 -0.000090 0.000092 18 H 0.005704 -0.000135 0.000213 0.000045 19 O 9.551044 0.003295 -0.007486 -0.003791 20 O 0.003295 8.889949 -0.178554 0.021878 21 O -0.007486 -0.178554 8.410987 0.189761 22 H -0.003791 0.021878 0.189761 0.604372 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.205665 -0.060061 0.052587 0.023640 -0.104773 -0.012839 2 H -0.060061 0.047283 -0.029020 -0.013615 0.058835 0.006933 3 H 0.052587 -0.029020 0.029445 0.011180 -0.061380 -0.004340 4 H 0.023640 -0.013615 0.011180 0.002104 -0.022921 -0.002188 5 C -0.104773 0.058835 -0.061380 -0.022921 0.259193 -0.039520 6 C -0.012839 0.006933 -0.004340 -0.002188 -0.039520 0.040672 7 H -0.000430 0.000294 -0.000460 0.000212 -0.004801 0.000372 8 H 0.009082 -0.005581 0.003132 0.000886 0.005909 -0.003310 9 C -0.008591 0.002483 -0.005241 -0.000273 -0.005787 0.005186 10 H -0.005489 0.002600 -0.004571 -0.000438 -0.005104 0.001914 11 C 0.003502 -0.001444 0.002847 0.000276 -0.004693 -0.000686 12 H 0.001367 -0.000619 0.000304 0.000069 -0.000809 -0.000830 13 H -0.000127 0.000063 -0.000002 0.000002 -0.000738 0.000230 14 H -0.000107 -0.000044 0.000028 -0.000013 0.000727 0.000361 15 C -0.014041 0.013005 -0.003646 -0.007333 -0.004977 0.012040 16 H -0.000921 0.000482 0.000000 -0.000360 0.001986 0.001613 17 H 0.003316 -0.003179 0.000852 0.000857 0.003343 -0.002737 18 H -0.005039 0.001904 -0.001011 -0.002331 -0.002248 0.001515 19 O 0.050918 -0.017023 0.023517 0.009748 -0.223670 0.028979 20 O 0.000207 -0.000068 0.000125 0.000007 0.000667 0.000259 21 O 0.000383 -0.000056 0.000151 0.000021 0.001457 -0.000516 22 H 0.000191 -0.000025 0.000062 0.000015 0.000297 -0.000143 7 8 9 10 11 12 1 C -0.000430 0.009082 -0.008591 -0.005489 0.003502 0.001367 2 H 0.000294 -0.005581 0.002483 0.002600 -0.001444 -0.000619 3 H -0.000460 0.003132 -0.005241 -0.004571 0.002847 0.000304 4 H 0.000212 0.000886 -0.000273 -0.000438 0.000276 0.000069 5 C -0.004801 0.005909 -0.005787 -0.005104 -0.004693 -0.000809 6 C 0.000372 -0.003310 0.005186 0.001914 -0.000686 -0.000830 7 H 0.002044 -0.002489 -0.000672 0.000509 0.000792 0.000353 8 H -0.002489 0.007276 -0.006039 -0.003587 0.001584 -0.000198 9 C -0.000672 -0.006039 0.006595 0.004952 0.000121 0.000731 10 H 0.000509 -0.003587 0.004952 0.019080 -0.002968 0.000226 11 C 0.000792 0.001584 0.000121 -0.002968 0.001645 -0.000581 12 H 0.000353 -0.000198 0.000731 0.000226 -0.000581 0.000025 13 H 0.000152 -0.000163 0.001855 0.000795 -0.000848 -0.000275 14 H -0.000112 0.000500 -0.000652 -0.000864 0.000259 0.000318 15 C 0.005343 -0.007168 0.004664 0.002103 -0.001034 -0.000229 16 H 0.001102 -0.001731 0.000957 0.000242 -0.000149 -0.000023 17 H -0.000739 0.001355 -0.000624 -0.000223 0.000057 0.000025 18 H 0.000099 -0.000364 0.000385 0.000144 -0.000134 -0.000038 19 O -0.003638 -0.001090 -0.001581 -0.001683 0.001342 0.000132 20 O 0.000211 -0.000192 -0.000378 -0.001514 0.000264 -0.000069 21 O -0.001730 0.001173 -0.000716 -0.000645 0.000276 -0.000001 22 H -0.000076 0.000128 -0.000258 -0.000569 0.000002 -0.000018 13 14 15 16 17 18 1 C -0.000127 -0.000107 -0.014041 -0.000921 0.003316 -0.005039 2 H 0.000063 -0.000044 0.013005 0.000482 -0.003179 0.001904 3 H -0.000002 0.000028 -0.003646 0.000000 0.000852 -0.001011 4 H 0.000002 -0.000013 -0.007333 -0.000360 0.000857 -0.002331 5 C -0.000738 0.000727 -0.004977 0.001986 0.003343 -0.002248 6 C 0.000230 0.000361 0.012040 0.001613 -0.002737 0.001515 7 H 0.000152 -0.000112 0.005343 0.001102 -0.000739 0.000099 8 H -0.000163 0.000500 -0.007168 -0.001731 0.001355 -0.000364 9 C 0.001855 -0.000652 0.004664 0.000957 -0.000624 0.000385 10 H 0.000795 -0.000864 0.002103 0.000242 -0.000223 0.000144 11 C -0.000848 0.000259 -0.001034 -0.000149 0.000057 -0.000134 12 H -0.000275 0.000318 -0.000229 -0.000023 0.000025 -0.000038 13 H -0.000087 -0.000452 0.000090 0.000009 -0.000005 -0.000001 14 H -0.000452 -0.000044 -0.000074 0.000000 -0.000010 -0.000001 15 C 0.000090 -0.000074 0.035586 0.000160 -0.001972 0.001259 16 H 0.000009 0.000000 0.000160 -0.000770 -0.000210 -0.000114 17 H -0.000005 -0.000010 -0.001972 -0.000210 0.002264 0.000395 18 H -0.000001 -0.000001 0.001259 -0.000114 0.000395 0.003256 19 O 0.000005 -0.000089 -0.003127 -0.002574 -0.001423 0.001359 20 O -0.000195 0.000112 -0.000020 -0.000017 0.000042 -0.000003 21 O -0.000070 -0.000025 -0.000367 -0.000016 -0.000028 -0.000011 22 H -0.000017 0.000032 -0.000096 -0.000011 0.000001 -0.000008 19 20 21 22 1 C 0.050918 0.000207 0.000383 0.000191 2 H -0.017023 -0.000068 -0.000056 -0.000025 3 H 0.023517 0.000125 0.000151 0.000062 4 H 0.009748 0.000007 0.000021 0.000015 5 C -0.223670 0.000667 0.001457 0.000297 6 C 0.028979 0.000259 -0.000516 -0.000143 7 H -0.003638 0.000211 -0.001730 -0.000076 8 H -0.001090 -0.000192 0.001173 0.000128 9 C -0.001581 -0.000378 -0.000716 -0.000258 10 H -0.001683 -0.001514 -0.000645 -0.000569 11 C 0.001342 0.000264 0.000276 0.000002 12 H 0.000132 -0.000069 -0.000001 -0.000018 13 H 0.000005 -0.000195 -0.000070 -0.000017 14 H -0.000089 0.000112 -0.000025 0.000032 15 C -0.003127 -0.000020 -0.000367 -0.000096 16 H -0.002574 -0.000017 -0.000016 -0.000011 17 H -0.001423 0.000042 -0.000028 0.000001 18 H 0.001359 -0.000003 -0.000011 -0.000008 19 O 1.073268 -0.000043 -0.000585 0.000023 20 O -0.000043 0.000402 0.000215 0.000057 21 O -0.000585 0.000215 0.000425 0.000388 22 H 0.000023 0.000057 0.000388 -0.000211 Mulliken charges and spin densities: 1 2 1 C -1.230520 0.138439 2 H 0.337785 0.003145 3 H 0.294418 0.014558 4 H 0.195381 -0.000454 5 C 2.412011 -0.149008 6 C -0.943236 0.032965 7 H 0.284246 -0.003664 8 H 0.316034 -0.000887 9 C 0.700147 -0.002883 10 H 0.332792 0.004911 11 C -1.037580 0.000429 12 H 0.349649 -0.000141 13 H 0.233493 0.000220 14 H 0.195604 -0.000151 15 C -1.526742 0.030169 16 H 0.235892 -0.000342 17 H 0.289697 0.001357 18 H 0.270602 -0.000988 19 O -1.014934 0.932765 20 O -0.548433 0.000070 21 O -0.303401 -0.000275 22 H 0.157095 -0.000237 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.402935 0.155688 5 C 2.412011 -0.149008 6 C -0.342956 0.028413 9 C 1.032939 0.002029 11 C -0.258834 0.000357 15 C -0.730552 0.030197 19 O -1.014934 0.932765 20 O -0.548433 0.000070 21 O -0.146306 -0.000512 Electronic spatial extent (au): = 1443.8498 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1676 Y= 2.0675 Z= -0.1088 Tot= 2.3769 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.1367 YY= -55.7426 ZZ= -55.7566 XY= 1.4057 XZ= 6.9611 YZ= 0.1290 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9247 YY= 0.4693 ZZ= 0.4554 XY= 1.4057 XZ= 6.9611 YZ= 0.1290 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5889 YYY= -8.7311 ZZZ= -3.4785 XYY= -6.4567 XXY= -1.4299 XXZ= -14.0854 XZZ= -12.0276 YZZ= -1.9424 YYZ= -2.7158 XYZ= -10.1574 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1133.8635 YYYY= -489.4622 ZZZZ= -223.1875 XXXY= 25.9188 XXXZ= 30.5064 YYYX= 13.2383 YYYZ= 9.1442 ZZZX= 7.1782 ZZZY= 7.3781 XXYY= -264.8914 XXZZ= -216.0423 YYZZ= -113.8226 XXYZ= 16.4466 YYXZ= 15.4131 ZZXY= 17.3405 N-N= 5.011686387036D+02 E-N=-2.082773889724D+03 KE= 4.592986643355D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.07422 83.43450 29.77150 27.83075 2 H(1) 0.00781 34.90977 12.45667 11.64465 3 H(1) -0.00153 -6.82184 -2.43420 -2.27552 4 H(1) -0.00159 -7.10028 -2.53356 -2.36840 5 C(13) -0.02864 -32.19603 -11.48834 -10.73944 6 C(13) 0.00868 9.76348 3.48385 3.25674 7 H(1) -0.00041 -1.81616 -0.64805 -0.60581 8 H(1) 0.00050 2.22336 0.79335 0.74163 9 C(13) -0.00118 -1.32180 -0.47165 -0.44091 10 H(1) 0.00032 1.40860 0.50262 0.46986 11 C(13) -0.00004 -0.04603 -0.01643 -0.01535 12 H(1) -0.00001 -0.04358 -0.01555 -0.01454 13 H(1) -0.00003 -0.11895 -0.04245 -0.03968 14 H(1) -0.00001 -0.06109 -0.02180 -0.02038 15 C(13) 0.01534 17.24953 6.15506 5.75382 16 H(1) -0.00046 -2.04447 -0.72952 -0.68196 17 H(1) 0.00049 2.19477 0.78315 0.73210 18 H(1) -0.00032 -1.43137 -0.51075 -0.47745 19 O(17) 0.03134 -18.99515 -6.77794 -6.33610 20 O(17) 0.00002 -0.01132 -0.00404 -0.00378 21 O(17) 0.00072 -0.43458 -0.15507 -0.14496 22 H(1) 0.00000 0.00025 0.00009 0.00008 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.054803 0.130645 -0.075842 2 Atom -0.010515 0.004183 0.006332 3 Atom -0.011305 0.017170 -0.005865 4 Atom 0.008398 0.002232 -0.010630 5 Atom -0.043250 0.022193 0.021057 6 Atom 0.006943 -0.015015 0.008072 7 Atom 0.000076 -0.005890 0.005814 8 Atom -0.002265 -0.002227 0.004491 9 Atom 0.005399 -0.002372 -0.003027 10 Atom 0.010772 -0.003043 -0.007729 11 Atom 0.001173 0.000560 -0.001733 12 Atom 0.000168 0.002008 -0.002176 13 Atom 0.000553 -0.000006 -0.000547 14 Atom 0.001090 0.000198 -0.001288 15 Atom 0.006347 -0.022141 0.015794 16 Atom -0.005326 -0.002797 0.008123 17 Atom -0.003222 -0.002663 0.005886 18 Atom 0.009062 -0.007455 -0.001606 19 Atom -1.520818 1.948310 -0.427492 20 Atom 0.003421 -0.001649 -0.001772 21 Atom 0.005941 -0.002976 -0.002965 22 Atom 0.004053 -0.001945 -0.002108 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.066614 -0.003148 -0.011380 2 Atom 0.002956 -0.000273 0.009980 3 Atom -0.005674 0.006555 -0.008137 4 Atom 0.014147 -0.006703 0.000319 5 Atom 0.016254 -0.004997 -0.001257 6 Atom -0.008065 -0.024966 0.009629 7 Atom 0.001460 -0.010578 -0.001006 8 Atom -0.000926 -0.003888 0.004351 9 Atom -0.004395 -0.002827 0.002313 10 Atom -0.008396 0.000175 -0.000130 11 Atom -0.002632 -0.001181 0.001045 12 Atom -0.003072 -0.000868 0.001383 13 Atom -0.001516 -0.001264 0.001063 14 Atom -0.001853 -0.000322 0.000284 15 Atom -0.007348 0.034886 -0.006193 16 Atom -0.001826 0.007057 -0.006502 17 Atom 0.000428 0.004910 0.002973 18 Atom -0.000908 0.008675 -0.000182 19 Atom 0.930221 -0.556731 -2.209668 20 Atom -0.000744 -0.002401 0.000079 21 Atom 0.001666 -0.001999 -0.000437 22 Atom 0.001081 -0.000041 -0.000008 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0769 -10.313 -3.680 -3.440 -0.5897 0.2318 0.7736 1 C(13) Bbb -0.0758 -10.178 -3.632 -3.395 0.7474 -0.2063 0.6315 Bcc 0.1527 20.491 7.312 6.835 0.3060 0.9506 -0.0515 Baa -0.0115 -6.125 -2.185 -2.043 0.9404 -0.2903 0.1771 2 H(1) Bbb -0.0039 -2.102 -0.750 -0.701 0.3330 0.6807 -0.6526 Bcc 0.0154 8.226 2.935 2.744 0.0689 0.6726 0.7368 Baa -0.0157 -8.368 -2.986 -2.791 0.8346 0.0077 -0.5508 3 H(1) Bbb -0.0058 -3.081 -1.099 -1.028 0.5030 0.3967 0.7678 Bcc 0.0215 11.449 4.085 3.819 -0.2244 0.9179 -0.3272 Baa -0.0148 -7.922 -2.827 -2.642 0.4727 -0.4061 0.7821 4 H(1) Bbb -0.0058 -3.079 -1.099 -1.027 -0.4035 0.6892 0.6018 Bcc 0.0206 11.001 3.925 3.669 0.7834 0.6000 -0.1619 Baa -0.0474 -6.357 -2.268 -2.120 0.9719 -0.2259 0.0668 5 C(13) Bbb 0.0204 2.734 0.976 0.912 0.0275 0.3905 0.9202 Bcc 0.0270 3.623 1.293 1.208 0.2339 0.8925 -0.3857 Baa -0.0188 -2.520 -0.899 -0.841 -0.2794 0.7915 -0.5436 6 C(13) Bbb -0.0168 -2.254 -0.804 -0.752 0.6824 0.5620 0.4675 Bcc 0.0356 4.775 1.704 1.593 -0.6754 0.2403 0.6971 Baa -0.0082 -4.352 -1.553 -1.452 0.7807 -0.2487 0.5733 7 H(1) Bbb -0.0059 -3.143 -1.122 -1.049 0.1482 0.9649 0.2168 Bcc 0.0140 7.495 2.674 2.500 -0.6071 -0.0843 0.7902 Baa -0.0049 -2.635 -0.940 -0.879 -0.5358 0.6607 -0.5258 8 H(1) Bbb -0.0032 -1.689 -0.603 -0.563 0.7667 0.6415 0.0248 Bcc 0.0081 4.324 1.543 1.442 -0.3537 0.3898 0.8503 Baa -0.0051 -0.691 -0.247 -0.230 0.1470 0.7601 -0.6329 9 C(13) Bbb -0.0033 -0.446 -0.159 -0.149 0.4852 0.5022 0.7158 Bcc 0.0085 1.136 0.406 0.379 0.8620 -0.4123 -0.2950 Baa -0.0077 -4.126 -1.472 -1.376 0.0166 0.0573 0.9982 10 H(1) Bbb -0.0070 -3.738 -1.334 -1.247 0.4268 0.9024 -0.0589 Bcc 0.0147 7.864 2.806 2.623 0.9042 -0.4270 0.0095 Baa -0.0022 -0.291 -0.104 -0.097 0.2081 -0.1681 0.9636 11 C(13) Bbb -0.0018 -0.239 -0.085 -0.080 0.6622 0.7493 -0.0123 Bcc 0.0040 0.531 0.189 0.177 0.7199 -0.6406 -0.2672 Baa -0.0026 -1.385 -0.494 -0.462 -0.0727 -0.3311 0.9408 12 H(1) Bbb -0.0021 -1.113 -0.397 -0.371 0.8132 0.5265 0.2481 Bcc 0.0047 2.498 0.891 0.833 -0.5775 0.7831 0.2310 Baa -0.0014 -0.745 -0.266 -0.249 0.3149 -0.3353 0.8879 13 H(1) Bbb -0.0013 -0.677 -0.241 -0.226 0.6591 0.7504 0.0496 Bcc 0.0027 1.422 0.507 0.474 0.6829 -0.5696 -0.4573 Baa -0.0013 -0.716 -0.256 -0.239 -0.0945 -0.2894 0.9525 14 H(1) Bbb -0.0013 -0.670 -0.239 -0.223 0.6182 0.7330 0.2840 Bcc 0.0026 1.386 0.494 0.462 0.7803 -0.6157 -0.1096 Baa -0.0253 -3.391 -1.210 -1.131 0.6454 0.6130 -0.4558 15 C(13) Bbb -0.0223 -2.992 -1.068 -0.998 -0.3947 0.7785 0.4881 Bcc 0.0476 6.383 2.278 2.129 0.6540 -0.1351 0.7443 Baa -0.0086 -4.573 -1.632 -1.526 0.8557 -0.2435 -0.4566 16 H(1) Bbb -0.0053 -2.814 -1.004 -0.939 0.3797 0.8950 0.2343 Bcc 0.0138 7.387 2.636 2.464 0.3516 -0.3739 0.8583 Baa -0.0056 -3.006 -1.073 -1.003 0.8392 0.3195 -0.4401 17 H(1) Bbb -0.0031 -1.670 -0.596 -0.557 -0.3940 0.9150 -0.0871 Bcc 0.0088 4.677 1.669 1.560 0.3749 0.2465 0.8937 Baa -0.0076 -4.036 -1.440 -1.346 0.1556 0.9680 -0.1969 18 H(1) Bbb -0.0064 -3.406 -1.215 -1.136 -0.4634 0.2475 0.8509 Bcc 0.0139 7.442 2.655 2.482 0.8724 -0.0412 0.4870 Baa -1.7548 126.976 45.308 42.355 0.9736 -0.1346 0.1842 19 O(17) Bbb -1.7483 126.504 45.140 42.197 -0.0870 0.5272 0.8453 Bcc 3.5031 -253.480 -90.448 -84.552 0.2109 0.8390 -0.5016 Baa -0.0027 0.199 0.071 0.066 0.3758 0.1885 0.9073 20 O(17) Bbb -0.0017 0.123 0.044 0.041 0.0391 0.9750 -0.2188 Bcc 0.0044 -0.322 -0.115 -0.107 0.9259 -0.1177 -0.3591 Baa -0.0034 0.248 0.089 0.083 0.1086 0.4515 0.8856 21 O(17) Bbb -0.0032 0.235 0.084 0.078 -0.2491 0.8748 -0.4154 Bcc 0.0067 -0.483 -0.172 -0.161 0.9624 0.1755 -0.2075 Baa -0.0021 -1.139 -0.406 -0.380 -0.1716 0.9839 0.0505 22 H(1) Bbb -0.0021 -1.125 -0.401 -0.375 0.0151 -0.0486 0.9987 Bcc 0.0042 2.263 0.808 0.755 0.9851 0.1721 -0.0066 --------------------------------------------------------------------------------- 1\1\GINC-NODE369\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\04-Apr-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\M008\\0,2\C,1.62578362 85,1.4620524691,-0.6763338345\H,1.5281579343,2.2426407362,0.0781592305 \H,0.8928383028,1.6290819754,-1.4625267398\H,2.6221126787,1.5029730744 ,-1.1105951378\C,1.4047502762,0.0921355486,0.0194174866\C,0.043264444, 0.0163000246,0.7397005116\H,-0.0299003389,-0.9827712025,1.1675159272\H ,0.0394432226,0.7252913301,1.570904453\C,-1.1810281234,0.2365309372,-0 .1457080607\H,-0.9267134903,-0.0187171088,-1.1798670523\C,-1.752569428 9,1.6406820402,-0.0736754614\H,-0.9943165367,2.3718698506,-0.347001760 3\H,-2.0845906229,1.8573918726,0.9420683706\H,-2.6004148679,1.75101123 12,-0.7477307489\C,2.5449416781,-0.1567435246,1.0132451414\H,2.4304521 339,-1.1371604805,1.4746063704\H,2.5375188561,0.5963231881,1.801739996 2\H,3.5045360554,-0.1241047404,0.4996373164\O,1.4711289647,-0.79192941 98,-1.0244682611\O,-2.2731815423,-0.5924465203,0.2580963131\O,-1.90596 23267,-1.9545970575,0.0893718672\H,-2.2482048972,-2.1465762238,-0.7900 899274\\Version=EM64L-G09RevD.01\State=2-A\HF=-462.0112403\S2=0.754271 \S2-1=0.\S2A=0.750014\RMSD=3.248e-09\RMSF=8.756e-06\Dipole=0.3055241,0 .8715581,-0.1467642\Quadrupole=-1.2977743,0.9518438,0.3459305,1.398001 8,4.8901972,1.0087043\PG=C01 [X(C6H13O3)]\\@ NO MATTER HOW THIN YOU SLICE IT, IT'S STILL BALONEY -- ALFRED E. SMITH Job cpu time: 13 days 0 hours 28 minutes 49.8 seconds. File lengths (MBytes): RWF= 539 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Wed Apr 4 12:51:16 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: "42-mha-14-f08-avtz.chk" ---- M008 ---- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,1.6257836285,1.4620524691,-0.6763338345 H,0,1.5281579343,2.2426407362,0.0781592305 H,0,0.8928383028,1.6290819754,-1.4625267398 H,0,2.6221126787,1.5029730744,-1.1105951378 C,0,1.4047502762,0.0921355486,0.0194174866 C,0,0.043264444,0.0163000246,0.7397005116 H,0,-0.0299003389,-0.9827712025,1.1675159272 H,0,0.0394432226,0.7252913301,1.570904453 C,0,-1.1810281234,0.2365309372,-0.1457080607 H,0,-0.9267134903,-0.0187171088,-1.1798670523 C,0,-1.7525694289,1.6406820402,-0.0736754614 H,0,-0.9943165367,2.3718698506,-0.3470017603 H,0,-2.0845906229,1.8573918726,0.9420683706 H,0,-2.6004148679,1.7510112312,-0.7477307489 C,0,2.5449416781,-0.1567435246,1.0132451414 H,0,2.4304521339,-1.1371604805,1.4746063704 H,0,2.5375188561,0.5963231881,1.8017399962 H,0,3.5045360554,-0.1241047404,0.4996373164 O,0,1.4711289647,-0.7919294198,-1.0244682611 O,0,-2.2731815423,-0.5924465203,0.2580963131 O,0,-1.9059623267,-1.9545970575,0.0893718672 H,0,-2.2482048972,-2.1465762238,-0.7900899274 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.09 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0878 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0876 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5523 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5421 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5329 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.3696 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0893 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0925 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5269 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0951 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.5177 calculate D2E/DX2 analytically ! ! R13 R(9,20) 1.4294 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0883 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0904 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0887 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0896 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0904 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0889 calculate D2E/DX2 analytically ! ! R20 R(20,21) 1.4208 calculate D2E/DX2 analytically ! ! R21 R(21,22) 0.963 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.2675 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.3585 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 107.9988 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.8381 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 111.3165 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.0355 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 112.2379 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 109.1454 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 102.7762 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 110.236 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 111.5337 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 110.6904 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 106.7289 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 109.0582 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 115.4651 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 107.2275 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 107.8295 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 110.1683 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 109.1339 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 114.0713 calculate D2E/DX2 analytically ! ! A21 A(6,9,20) 111.4195 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 110.3591 calculate D2E/DX2 analytically ! ! A23 A(10,9,20) 108.0015 calculate D2E/DX2 analytically ! ! A24 A(11,9,20) 103.6163 calculate D2E/DX2 analytically ! ! A25 A(9,11,12) 110.3228 calculate D2E/DX2 analytically ! ! A26 A(9,11,13) 110.0447 calculate D2E/DX2 analytically ! ! A27 A(9,11,14) 110.9544 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 108.2157 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 108.6031 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 108.6307 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 110.0272 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 110.5884 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 110.1714 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.3333 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.6203 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 109.05 calculate D2E/DX2 analytically ! ! A37 A(9,20,21) 108.9645 calculate D2E/DX2 analytically ! ! A38 A(20,21,22) 101.9882 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) 56.6393 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) -65.8748 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,19) 176.5945 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -63.309 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,15) 174.1769 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,19) 56.6463 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 175.9448 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,15) 53.4307 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,19) -64.0999 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) 178.3912 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,8) -66.0763 calculate D2E/DX2 analytically ! ! D12 D(1,5,6,9) 58.5725 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -59.7144 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 55.8181 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) -179.5331 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 63.6718 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 179.2043 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -56.1469 calculate D2E/DX2 analytically ! ! D19 D(1,5,15,16) -177.2335 calculate D2E/DX2 analytically ! ! D20 D(1,5,15,17) 63.126 calculate D2E/DX2 analytically ! ! D21 D(1,5,15,18) -57.5005 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 59.0594 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -60.581 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) 178.7924 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) -64.8163 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 175.5433 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) 54.9167 calculate D2E/DX2 analytically ! ! D28 D(5,6,9,10) 24.6 calculate D2E/DX2 analytically ! ! D29 D(5,6,9,11) -99.3387 calculate D2E/DX2 analytically ! ! D30 D(5,6,9,20) 143.7754 calculate D2E/DX2 analytically ! ! D31 D(7,6,9,10) -94.614 calculate D2E/DX2 analytically ! ! D32 D(7,6,9,11) 141.4472 calculate D2E/DX2 analytically ! ! D33 D(7,6,9,20) 24.5614 calculate D2E/DX2 analytically ! ! D34 D(8,6,9,10) 148.6702 calculate D2E/DX2 analytically ! ! D35 D(8,6,9,11) 24.7315 calculate D2E/DX2 analytically ! ! D36 D(8,6,9,20) -92.1544 calculate D2E/DX2 analytically ! ! D37 D(6,9,11,12) 57.6784 calculate D2E/DX2 analytically ! ! D38 D(6,9,11,13) -61.6602 calculate D2E/DX2 analytically ! ! D39 D(6,9,11,14) 178.0834 calculate D2E/DX2 analytically ! ! D40 D(10,9,11,12) -65.5985 calculate D2E/DX2 analytically ! ! D41 D(10,9,11,13) 175.0629 calculate D2E/DX2 analytically ! ! D42 D(10,9,11,14) 54.8065 calculate D2E/DX2 analytically ! ! D43 D(20,9,11,12) 178.994 calculate D2E/DX2 analytically ! ! D44 D(20,9,11,13) 59.6554 calculate D2E/DX2 analytically ! ! D45 D(20,9,11,14) -60.601 calculate D2E/DX2 analytically ! ! D46 D(6,9,20,21) -63.3179 calculate D2E/DX2 analytically ! ! D47 D(10,9,20,21) 56.5295 calculate D2E/DX2 analytically ! ! D48 D(11,9,20,21) 173.6009 calculate D2E/DX2 analytically ! ! D49 D(9,20,21,22) -93.8219 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 6 0 1.625784 1.462052 -0.676334 2 1 0 1.528158 2.242641 0.078159 3 1 0 0.892838 1.629082 -1.462527 4 1 0 2.622113 1.502973 -1.110595 5 6 0 1.404750 0.092136 0.019417 6 6 0 0.043264 0.016300 0.739701 7 1 0 -0.029900 -0.982771 1.167516 8 1 0 0.039443 0.725291 1.570904 9 6 0 -1.181028 0.236531 -0.145708 10 1 0 -0.926713 -0.018717 -1.179867 11 6 0 -1.752569 1.640682 -0.073675 12 1 0 -0.994317 2.371870 -0.347002 13 1 0 -2.084591 1.857392 0.942068 14 1 0 -2.600415 1.751011 -0.747731 15 6 0 2.544942 -0.156744 1.013245 16 1 0 2.430452 -1.137160 1.474606 17 1 0 2.537519 0.596323 1.801740 18 1 0 3.504536 -0.124105 0.499637 19 8 0 1.471129 -0.791929 -1.024468 20 8 0 -2.273182 -0.592447 0.258096 21 8 0 -1.905962 -1.954597 0.089372 22 1 0 -2.248205 -2.146576 -0.790090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090004 0.000000 3 H 1.087753 1.775894 0.000000 4 H 1.087625 1.776790 1.769223 0.000000 5 C 1.552288 2.154844 2.195545 2.179303 0.000000 6 C 2.568992 2.756653 2.858784 3.504889 1.542142 7 H 3.481125 3.743999 3.819731 4.289742 2.128797 8 H 2.847696 2.597481 3.278235 3.803342 2.161495 9 C 3.108321 3.378503 2.823851 4.122956 2.595066 10 H 2.993571 3.566898 2.471013 3.861930 2.624175 11 C 3.436332 3.338949 2.987846 4.498001 3.517859 12 H 2.793054 2.561316 2.314624 3.796922 3.329711 13 H 4.067234 3.734529 3.833965 5.147047 4.017825 14 H 4.236667 4.238975 3.567719 5.240991 4.402469 15 C 2.513967 2.768624 3.471032 2.696537 1.532864 16 H 3.468421 3.766597 4.317766 3.700041 2.163517 17 H 2.778776 2.588417 3.798289 3.051371 2.171185 18 H 2.725530 3.112105 3.707387 2.453345 2.164826 19 O 2.285946 3.229188 2.527372 2.568805 1.369553 20 O 4.505114 4.745554 4.233133 5.498000 3.748707 21 O 4.973231 5.423109 4.804626 5.822214 3.892920 22 H 5.295557 5.854912 4.957209 6.094418 4.360185 6 7 8 9 10 6 C 0.000000 7 H 1.089276 0.000000 8 H 1.092512 1.756419 0.000000 9 C 1.526873 2.129871 2.162220 0.000000 10 H 2.151005 2.691446 3.008945 1.095131 0.000000 11 C 2.554450 3.375004 2.598825 1.517725 2.158542 12 H 2.793959 3.804928 2.730979 2.152917 2.532418 13 H 2.821053 3.512706 2.487691 2.151017 3.059914 14 H 3.494383 4.212990 3.660194 2.161190 2.473855 15 C 2.522530 2.708493 2.714128 3.921822 4.108672 16 H 2.751222 2.484245 3.032313 4.189897 4.423540 17 H 2.772302 3.080166 2.512031 4.213027 4.611850 18 H 3.472426 3.698055 3.725044 4.743526 4.740023 19 O 2.409216 2.663514 3.329811 2.977228 2.524214 20 O 2.443038 2.451878 2.967850 1.429357 2.051799 21 O 2.847253 2.372014 3.627857 2.319878 2.513469 22 H 3.502731 3.179235 4.365232 2.689478 2.534966 11 12 13 14 15 11 C 0.000000 12 H 1.088251 0.000000 13 H 1.090384 1.764961 0.000000 14 H 1.088745 1.767937 1.769975 0.000000 15 C 4.783381 4.557467 5.049196 5.763268 0.000000 16 H 5.254641 5.230735 5.443946 6.212080 1.089578 17 H 4.797158 4.499280 4.867569 5.850766 1.090362 18 H 5.574972 5.214054 5.946462 6.507105 1.088889 19 O 4.148956 4.067801 4.850702 4.808389 2.389312 20 O 2.316889 3.284633 2.550508 2.571102 4.896366 21 O 3.602242 4.442954 3.910276 3.861934 4.888391 22 H 3.886159 4.710087 4.365650 3.913698 5.494152 16 17 18 19 20 16 H 0.000000 17 H 1.767327 0.000000 18 H 1.769323 1.774714 0.000000 19 O 2.699048 3.324438 2.627476 0.000000 20 O 4.888842 5.190265 5.801699 3.962906 0.000000 21 O 4.625102 5.402215 5.726475 3.741281 1.420835 22 H 5.295054 6.094607 6.232802 3.965280 1.874737 21 22 21 O 0.000000 22 H 0.963036 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.872258 1.202446 -0.554471 2 1 0 1.921536 1.882931 0.295600 3 1 0 1.179748 1.600221 -1.292992 4 1 0 2.857858 1.118450 -1.006649 5 6 0 1.406489 -0.183481 -0.033066 6 6 0 0.056424 -0.104617 0.708087 7 1 0 -0.196966 -1.120949 1.007060 8 1 0 0.185065 0.479112 1.622578 9 6 0 -1.109715 0.446876 -0.108809 10 1 0 -0.909708 0.286522 -1.173514 11 6 0 -1.414416 1.909795 0.156733 12 1 0 -0.536038 2.520865 -0.041603 13 1 0 -1.697927 2.049044 1.200365 14 1 0 -2.229902 2.258512 -0.474728 15 6 0 2.485050 -0.761778 0.889945 16 1 0 2.194554 -1.756807 1.225665 17 1 0 2.618080 -0.128875 1.767797 18 1 0 3.432768 -0.836877 0.359029 19 8 0 1.306631 -0.921541 -1.182401 20 8 0 -2.333831 -0.216046 0.215435 21 8 0 -2.222623 -1.588456 -0.135131 22 1 0 -2.597025 -1.599256 -1.022344 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3534638 1.0460124 0.8689543 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 501.1833321047 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 = 501.1686387036 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 2.02D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "42-mha-14-f08-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 = 0.7543 S= 0.5021 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) = -462.011240302 A.U. after 1 cycles NFock= 1 Conv=0.35D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7543 S= 0.5021 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7543, 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 0.14572347D+03 **** Warning!!: The largest beta MO coefficient is 0.14910166D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.16D-14 1.45D-09 XBig12= 7.02D+01 1.14D+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= 7.97D+00 2.73D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 4.07D-01 8.91D-02. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 5.89D-03 9.09D-03. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 6.94D-05 1.11D-03. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 5.78D-07 5.46D-05. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 5.47D-09 4.46D-06. 44 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 5.01D-11 4.37D-07. 4 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 5.30D-13 4.57D-08. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 2.69D-14 9.03D-09. 3 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 4.62D-15 4.39D-09. 1 vectors produced by pass 11 Test12= 7.16D-14 1.45D-09 XBig12= 9.41D-16 3.14D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 517 with 69 vectors. Isotropic polarizability for W= 0.000000 90.44 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 -- -19.30918 -19.30640 -19.29292 -10.35716 -10.34223 Alpha occ. eigenvalues -- -10.30057 -10.28368 -10.28323 -10.28206 -1.23409 Alpha occ. eigenvalues -- -1.13992 -1.01697 -0.89921 -0.85425 -0.81103 Alpha occ. eigenvalues -- -0.79563 -0.69899 -0.65112 -0.62208 -0.59051 Alpha occ. eigenvalues -- -0.57453 -0.55339 -0.54270 -0.53967 -0.51839 Alpha occ. eigenvalues -- -0.49927 -0.48831 -0.47926 -0.47121 -0.46415 Alpha occ. eigenvalues -- -0.45019 -0.44347 -0.42675 -0.39419 -0.38153 Alpha occ. eigenvalues -- -0.37466 -0.35128 Alpha virt. eigenvalues -- 0.02838 0.03428 0.03830 0.04002 0.05070 Alpha virt. eigenvalues -- 0.05537 0.05625 0.05761 0.06805 0.07590 Alpha virt. eigenvalues -- 0.07962 0.08497 0.08733 0.09336 0.10468 Alpha virt. eigenvalues -- 0.10804 0.11539 0.11824 0.12277 0.12511 Alpha virt. eigenvalues -- 0.12866 0.13320 0.13796 0.13933 0.14230 Alpha virt. eigenvalues -- 0.14351 0.14790 0.15260 0.15740 0.15976 Alpha virt. eigenvalues -- 0.16851 0.17197 0.17553 0.17854 0.18632 Alpha virt. eigenvalues -- 0.19407 0.19973 0.20986 0.21435 0.21769 Alpha virt. eigenvalues -- 0.22332 0.22818 0.23594 0.23694 0.24462 Alpha virt. eigenvalues -- 0.24582 0.25004 0.25549 0.25921 0.26263 Alpha virt. eigenvalues -- 0.26306 0.27068 0.27636 0.28034 0.28423 Alpha virt. eigenvalues -- 0.28882 0.29733 0.30038 0.30621 0.31054 Alpha virt. eigenvalues -- 0.31713 0.32200 0.32548 0.33012 0.33349 Alpha virt. eigenvalues -- 0.33867 0.34140 0.35204 0.35848 0.35998 Alpha virt. eigenvalues -- 0.36204 0.37329 0.37753 0.38100 0.38189 Alpha virt. eigenvalues -- 0.38499 0.39161 0.39821 0.40118 0.40359 Alpha virt. eigenvalues -- 0.40584 0.40994 0.41205 0.41399 0.41974 Alpha virt. eigenvalues -- 0.42134 0.42853 0.43017 0.43881 0.44164 Alpha virt. eigenvalues -- 0.44460 0.45064 0.45554 0.45813 0.46459 Alpha virt. eigenvalues -- 0.46847 0.47451 0.47613 0.48068 0.48846 Alpha virt. eigenvalues -- 0.49331 0.49564 0.50199 0.50393 0.51353 Alpha virt. eigenvalues -- 0.51656 0.52120 0.52783 0.53267 0.53637 Alpha virt. eigenvalues -- 0.53997 0.54621 0.55563 0.55804 0.56154 Alpha virt. eigenvalues -- 0.56974 0.57610 0.58237 0.58602 0.59006 Alpha virt. eigenvalues -- 0.59537 0.60159 0.60393 0.61076 0.61847 Alpha virt. eigenvalues -- 0.62154 0.62745 0.63625 0.64701 0.65096 Alpha virt. eigenvalues -- 0.65441 0.66112 0.66878 0.68218 0.68605 Alpha virt. eigenvalues -- 0.69010 0.69363 0.70075 0.70593 0.71639 Alpha virt. eigenvalues -- 0.71794 0.72765 0.73421 0.73827 0.74797 Alpha virt. eigenvalues -- 0.75835 0.76567 0.77090 0.77198 0.77569 Alpha virt. eigenvalues -- 0.77924 0.78603 0.79137 0.79977 0.80667 Alpha virt. eigenvalues -- 0.81796 0.81970 0.83060 0.83613 0.84059 Alpha virt. eigenvalues -- 0.84898 0.85147 0.85625 0.85805 0.86665 Alpha virt. eigenvalues -- 0.87285 0.88113 0.88505 0.89373 0.90133 Alpha virt. eigenvalues -- 0.90344 0.90734 0.91169 0.91663 0.92414 Alpha virt. eigenvalues -- 0.92739 0.93434 0.93752 0.93958 0.95147 Alpha virt. eigenvalues -- 0.95469 0.96779 0.97155 0.97540 0.98288 Alpha virt. eigenvalues -- 0.99209 0.99408 0.99910 1.00711 1.01496 Alpha virt. eigenvalues -- 1.01746 1.02344 1.02578 1.02841 1.04143 Alpha virt. eigenvalues -- 1.05078 1.06317 1.06644 1.06911 1.07845 Alpha virt. eigenvalues -- 1.08292 1.08701 1.09355 1.09932 1.11000 Alpha virt. eigenvalues -- 1.11124 1.12341 1.12548 1.13554 1.14123 Alpha virt. eigenvalues -- 1.14410 1.14953 1.15860 1.16260 1.17092 Alpha virt. eigenvalues -- 1.17499 1.17997 1.19147 1.19717 1.20221 Alpha virt. eigenvalues -- 1.20407 1.21755 1.21838 1.22734 1.23767 Alpha virt. eigenvalues -- 1.24306 1.25500 1.25986 1.26198 1.27006 Alpha virt. eigenvalues -- 1.27859 1.28479 1.29596 1.30825 1.31805 Alpha virt. eigenvalues -- 1.32509 1.33648 1.33838 1.34164 1.35262 Alpha virt. eigenvalues -- 1.35996 1.36231 1.37356 1.38081 1.38656 Alpha virt. eigenvalues -- 1.38965 1.39898 1.40008 1.40950 1.42360 Alpha virt. eigenvalues -- 1.42811 1.43880 1.43984 1.45183 1.46009 Alpha virt. eigenvalues -- 1.46131 1.47405 1.48531 1.49168 1.49488 Alpha virt. eigenvalues -- 1.50307 1.51269 1.51831 1.52078 1.53019 Alpha virt. eigenvalues -- 1.54006 1.55154 1.55789 1.56391 1.57266 Alpha virt. eigenvalues -- 1.58017 1.58343 1.59131 1.59273 1.59624 Alpha virt. eigenvalues -- 1.60356 1.60695 1.61440 1.61827 1.62801 Alpha virt. eigenvalues -- 1.63361 1.64140 1.64735 1.65552 1.66017 Alpha virt. eigenvalues -- 1.66401 1.67241 1.67884 1.68098 1.68866 Alpha virt. eigenvalues -- 1.70078 1.70252 1.71320 1.71821 1.73111 Alpha virt. eigenvalues -- 1.74672 1.75524 1.76078 1.76345 1.76668 Alpha virt. eigenvalues -- 1.77305 1.77897 1.78800 1.79321 1.80022 Alpha virt. eigenvalues -- 1.80927 1.81331 1.81556 1.82387 1.83356 Alpha virt. eigenvalues -- 1.83847 1.84288 1.85709 1.86176 1.87109 Alpha virt. eigenvalues -- 1.89858 1.90218 1.90548 1.91565 1.92055 Alpha virt. eigenvalues -- 1.93223 1.94251 1.94824 1.95819 1.96923 Alpha virt. eigenvalues -- 1.97188 1.98823 1.99855 2.01124 2.01865 Alpha virt. eigenvalues -- 2.02704 2.03260 2.03567 2.04525 2.04821 Alpha virt. eigenvalues -- 2.06463 2.07198 2.08424 2.08640 2.10736 Alpha virt. eigenvalues -- 2.11128 2.12944 2.13041 2.14207 2.15100 Alpha virt. eigenvalues -- 2.15723 2.16316 2.16942 2.18268 2.19300 Alpha virt. eigenvalues -- 2.20614 2.21039 2.23162 2.23787 2.24699 Alpha virt. eigenvalues -- 2.26319 2.26624 2.28910 2.29362 2.30840 Alpha virt. eigenvalues -- 2.31847 2.32352 2.33544 2.34702 2.35429 Alpha virt. eigenvalues -- 2.36145 2.37667 2.38137 2.40002 2.41024 Alpha virt. eigenvalues -- 2.42094 2.44142 2.44564 2.46589 2.48763 Alpha virt. eigenvalues -- 2.49356 2.52117 2.54159 2.54580 2.55424 Alpha virt. eigenvalues -- 2.58173 2.58628 2.61604 2.63554 2.64130 Alpha virt. eigenvalues -- 2.64725 2.68009 2.68247 2.71335 2.72235 Alpha virt. eigenvalues -- 2.74441 2.75951 2.78471 2.79090 2.80188 Alpha virt. eigenvalues -- 2.81915 2.83375 2.86321 2.88407 2.90460 Alpha virt. eigenvalues -- 2.92668 2.94739 2.96144 2.96867 2.99301 Alpha virt. eigenvalues -- 3.03372 3.04112 3.05726 3.08266 3.08630 Alpha virt. eigenvalues -- 3.11200 3.13175 3.16386 3.19263 3.20286 Alpha virt. eigenvalues -- 3.22364 3.24259 3.25115 3.27691 3.29230 Alpha virt. eigenvalues -- 3.30207 3.30944 3.32839 3.33442 3.34755 Alpha virt. eigenvalues -- 3.35518 3.38297 3.38784 3.39213 3.41796 Alpha virt. eigenvalues -- 3.42542 3.43497 3.46389 3.46787 3.47189 Alpha virt. eigenvalues -- 3.48939 3.49848 3.50690 3.52794 3.53362 Alpha virt. eigenvalues -- 3.53941 3.54702 3.56162 3.56579 3.57422 Alpha virt. eigenvalues -- 3.58699 3.60068 3.60917 3.62547 3.64038 Alpha virt. eigenvalues -- 3.65518 3.65859 3.66697 3.67654 3.68055 Alpha virt. eigenvalues -- 3.70905 3.71177 3.72564 3.73604 3.73795 Alpha virt. eigenvalues -- 3.75845 3.76115 3.76740 3.78118 3.78567 Alpha virt. eigenvalues -- 3.79244 3.81333 3.81738 3.83761 3.86036 Alpha virt. eigenvalues -- 3.86740 3.87927 3.88871 3.89722 3.90512 Alpha virt. eigenvalues -- 3.91586 3.92500 3.93672 3.94561 3.98291 Alpha virt. eigenvalues -- 3.98585 3.99279 4.01802 4.02452 4.03209 Alpha virt. eigenvalues -- 4.03792 4.04868 4.05534 4.07481 4.07993 Alpha virt. eigenvalues -- 4.09441 4.10717 4.12176 4.13095 4.13732 Alpha virt. eigenvalues -- 4.14768 4.15256 4.17189 4.18993 4.19427 Alpha virt. eigenvalues -- 4.20187 4.21131 4.23558 4.23718 4.25494 Alpha virt. eigenvalues -- 4.27048 4.28378 4.29542 4.30668 4.32535 Alpha virt. eigenvalues -- 4.34582 4.35377 4.37570 4.38166 4.40143 Alpha virt. eigenvalues -- 4.42483 4.43687 4.43883 4.44699 4.45832 Alpha virt. eigenvalues -- 4.47529 4.48711 4.50381 4.51692 4.54244 Alpha virt. eigenvalues -- 4.54624 4.55638 4.57103 4.57786 4.60399 Alpha virt. eigenvalues -- 4.61091 4.61839 4.62706 4.64788 4.65041 Alpha virt. eigenvalues -- 4.67185 4.68452 4.68555 4.71428 4.73162 Alpha virt. eigenvalues -- 4.73742 4.73969 4.75330 4.76635 4.77844 Alpha virt. eigenvalues -- 4.79590 4.81839 4.84092 4.84926 4.87122 Alpha virt. eigenvalues -- 4.88191 4.90380 4.90651 4.92974 4.95285 Alpha virt. eigenvalues -- 4.96390 4.99046 5.01196 5.01666 5.02534 Alpha virt. eigenvalues -- 5.03965 5.06139 5.07022 5.07584 5.08964 Alpha virt. eigenvalues -- 5.11380 5.11672 5.13414 5.14426 5.15132 Alpha virt. eigenvalues -- 5.15672 5.17599 5.17861 5.18789 5.19837 Alpha virt. eigenvalues -- 5.20697 5.23599 5.24259 5.26568 5.28189 Alpha virt. eigenvalues -- 5.28771 5.30710 5.31201 5.32075 5.34663 Alpha virt. eigenvalues -- 5.34878 5.36743 5.41270 5.42843 5.44807 Alpha virt. eigenvalues -- 5.46245 5.47699 5.48442 5.51708 5.53036 Alpha virt. eigenvalues -- 5.54500 5.57628 5.59669 5.60787 5.62421 Alpha virt. eigenvalues -- 5.67284 5.69835 5.72639 5.76594 5.82237 Alpha virt. eigenvalues -- 5.83112 5.86720 5.87200 5.89432 5.91146 Alpha virt. eigenvalues -- 5.92991 5.94669 5.96125 5.97552 5.99173 Alpha virt. eigenvalues -- 6.02686 6.03914 6.06520 6.09764 6.12477 Alpha virt. eigenvalues -- 6.15089 6.19275 6.31336 6.35492 6.39286 Alpha virt. eigenvalues -- 6.39753 6.47123 6.48129 6.50270 6.53104 Alpha virt. eigenvalues -- 6.53758 6.56835 6.59942 6.60308 6.63440 Alpha virt. eigenvalues -- 6.65885 6.69627 6.72044 6.75187 6.76496 Alpha virt. eigenvalues -- 6.77605 6.80114 6.80633 6.82420 6.85205 Alpha virt. eigenvalues -- 6.92724 6.95680 6.98445 7.02586 7.04159 Alpha virt. eigenvalues -- 7.07530 7.09765 7.12113 7.15059 7.17618 Alpha virt. eigenvalues -- 7.20942 7.28415 7.35183 7.46773 7.53478 Alpha virt. eigenvalues -- 7.57420 7.61510 7.67717 7.75651 7.82903 Alpha virt. eigenvalues -- 8.26814 8.40108 15.02917 15.52635 15.65604 Alpha virt. eigenvalues -- 17.50294 17.62688 17.81662 18.23042 18.78035 Alpha virt. eigenvalues -- 19.45189 Beta occ. eigenvalues -- -19.30918 -19.30639 -19.27315 -10.35760 -10.34225 Beta occ. eigenvalues -- -10.29856 -10.28341 -10.28323 -10.28161 -1.23407 Beta occ. eigenvalues -- -1.08884 -1.01674 -0.88768 -0.85047 -0.80579 Beta occ. eigenvalues -- -0.79460 -0.69832 -0.64206 -0.62059 -0.58495 Beta occ. eigenvalues -- -0.56613 -0.54500 -0.54055 -0.52229 -0.51020 Beta occ. eigenvalues -- -0.49394 -0.48739 -0.47875 -0.46010 -0.45113 Beta occ. eigenvalues -- -0.44649 -0.43166 -0.42204 -0.38043 -0.36559 Beta occ. eigenvalues -- -0.34247 Beta virt. eigenvalues -- -0.06235 0.02887 0.03445 0.03889 0.04051 Beta virt. eigenvalues -- 0.05102 0.05581 0.05631 0.05819 0.06817 Beta virt. eigenvalues -- 0.07637 0.07975 0.08523 0.08779 0.09388 Beta virt. eigenvalues -- 0.10505 0.10817 0.11566 0.11857 0.12346 Beta virt. eigenvalues -- 0.12591 0.13081 0.13407 0.13840 0.13995 Beta virt. eigenvalues -- 0.14266 0.14384 0.14837 0.15298 0.15753 Beta virt. eigenvalues -- 0.15996 0.16917 0.17232 0.17588 0.17875 Beta virt. eigenvalues -- 0.18656 0.19458 0.20027 0.20999 0.21477 Beta virt. eigenvalues -- 0.21846 0.22371 0.22855 0.23694 0.23822 Beta virt. eigenvalues -- 0.24487 0.24670 0.25252 0.25617 0.25970 Beta virt. eigenvalues -- 0.26374 0.26405 0.27087 0.27786 0.28065 Beta virt. eigenvalues -- 0.28552 0.29051 0.29934 0.30276 0.30729 Beta virt. eigenvalues -- 0.31092 0.31757 0.32286 0.32630 0.33058 Beta virt. eigenvalues -- 0.33395 0.33921 0.34167 0.35254 0.35910 Beta virt. eigenvalues -- 0.36064 0.36326 0.37409 0.37816 0.38168 Beta virt. eigenvalues -- 0.38205 0.38520 0.39189 0.39934 0.40178 Beta virt. eigenvalues -- 0.40389 0.40642 0.41017 0.41273 0.41489 Beta virt. eigenvalues -- 0.42030 0.42292 0.42964 0.43121 0.43895 Beta virt. eigenvalues -- 0.44265 0.44509 0.45099 0.45611 0.45887 Beta virt. eigenvalues -- 0.46565 0.46877 0.47463 0.47681 0.48089 Beta virt. eigenvalues -- 0.48941 0.49404 0.49636 0.50233 0.50508 Beta virt. eigenvalues -- 0.51427 0.51748 0.52183 0.52855 0.53289 Beta virt. eigenvalues -- 0.53652 0.54089 0.54650 0.55590 0.55842 Beta virt. eigenvalues -- 0.56175 0.57001 0.57647 0.58272 0.58643 Beta virt. eigenvalues -- 0.59100 0.59584 0.60171 0.60526 0.61243 Beta virt. eigenvalues -- 0.61950 0.62233 0.62883 0.63640 0.64746 Beta virt. eigenvalues -- 0.65143 0.65640 0.66166 0.67078 0.68267 Beta virt. eigenvalues -- 0.68729 0.69092 0.69445 0.70184 0.70657 Beta virt. eigenvalues -- 0.71700 0.71949 0.72836 0.73514 0.73876 Beta virt. eigenvalues -- 0.74866 0.75993 0.76610 0.77121 0.77228 Beta virt. eigenvalues -- 0.77643 0.78024 0.78657 0.79243 0.80056 Beta virt. eigenvalues -- 0.80729 0.81826 0.81998 0.83147 0.83706 Beta virt. eigenvalues -- 0.84112 0.84914 0.85173 0.85641 0.85823 Beta virt. eigenvalues -- 0.86737 0.87321 0.88176 0.88540 0.89384 Beta virt. eigenvalues -- 0.90150 0.90434 0.90757 0.91205 0.91688 Beta virt. eigenvalues -- 0.92394 0.92809 0.93441 0.93845 0.93974 Beta virt. eigenvalues -- 0.95202 0.95525 0.96838 0.97245 0.97630 Beta virt. eigenvalues -- 0.98368 0.99270 0.99520 0.99992 1.00708 Beta virt. eigenvalues -- 1.01568 1.01904 1.02401 1.02626 1.02877 Beta virt. eigenvalues -- 1.04191 1.05190 1.06365 1.06677 1.06976 Beta virt. eigenvalues -- 1.07808 1.08372 1.08746 1.09542 1.09946 Beta virt. eigenvalues -- 1.11041 1.11157 1.12407 1.12651 1.13613 Beta virt. eigenvalues -- 1.14156 1.14412 1.15000 1.15862 1.16303 Beta virt. eigenvalues -- 1.17133 1.17556 1.18083 1.19207 1.19782 Beta virt. eigenvalues -- 1.20275 1.20494 1.21770 1.21875 1.22805 Beta virt. eigenvalues -- 1.23822 1.24379 1.25591 1.26057 1.26258 Beta virt. eigenvalues -- 1.27049 1.27895 1.28643 1.29672 1.30886 Beta virt. eigenvalues -- 1.31874 1.32575 1.33669 1.33853 1.34254 Beta virt. eigenvalues -- 1.35303 1.36065 1.36337 1.37404 1.38131 Beta virt. eigenvalues -- 1.38663 1.39166 1.39994 1.40049 1.41288 Beta virt. eigenvalues -- 1.42570 1.43283 1.43952 1.44342 1.45221 Beta virt. eigenvalues -- 1.46053 1.46239 1.47430 1.48585 1.49237 Beta virt. eigenvalues -- 1.49586 1.50394 1.51333 1.51851 1.52128 Beta virt. eigenvalues -- 1.53068 1.54099 1.55230 1.55806 1.56453 Beta virt. eigenvalues -- 1.57305 1.58066 1.58423 1.59184 1.59365 Beta virt. eigenvalues -- 1.59639 1.60426 1.60768 1.61467 1.61885 Beta virt. eigenvalues -- 1.62857 1.63411 1.64208 1.64774 1.65615 Beta virt. eigenvalues -- 1.66108 1.66566 1.67302 1.67982 1.68185 Beta virt. eigenvalues -- 1.68880 1.70122 1.70381 1.71397 1.71933 Beta virt. eigenvalues -- 1.73133 1.74768 1.75603 1.76165 1.76444 Beta virt. eigenvalues -- 1.76733 1.77382 1.77947 1.78852 1.79467 Beta virt. eigenvalues -- 1.80085 1.81035 1.81382 1.81620 1.82485 Beta virt. eigenvalues -- 1.83377 1.83937 1.84370 1.85729 1.86242 Beta virt. eigenvalues -- 1.87321 1.90003 1.90291 1.90659 1.91797 Beta virt. eigenvalues -- 1.92215 1.93458 1.94415 1.94922 1.95980 Beta virt. eigenvalues -- 1.97069 1.97258 1.98968 1.99972 2.01303 Beta virt. eigenvalues -- 2.01952 2.02857 2.03391 2.03650 2.04791 Beta virt. eigenvalues -- 2.05019 2.06544 2.07307 2.08635 2.08892 Beta virt. eigenvalues -- 2.10856 2.11441 2.13055 2.13167 2.14352 Beta virt. eigenvalues -- 2.15218 2.15903 2.16475 2.17006 2.18383 Beta virt. eigenvalues -- 2.19593 2.20833 2.21133 2.23253 2.23881 Beta virt. eigenvalues -- 2.24833 2.26484 2.26697 2.29095 2.29539 Beta virt. eigenvalues -- 2.31064 2.31934 2.32518 2.33802 2.34916 Beta virt. eigenvalues -- 2.35640 2.36235 2.37833 2.38271 2.40144 Beta virt. eigenvalues -- 2.41239 2.42346 2.44378 2.44687 2.46741 Beta virt. eigenvalues -- 2.48983 2.49408 2.52691 2.54546 2.54849 Beta virt. eigenvalues -- 2.55774 2.58482 2.59268 2.62129 2.64035 Beta virt. eigenvalues -- 2.64348 2.65196 2.68386 2.68851 2.71984 Beta virt. eigenvalues -- 2.72536 2.74994 2.76126 2.78754 2.79187 Beta virt. eigenvalues -- 2.80510 2.82186 2.83725 2.86520 2.89153 Beta virt. eigenvalues -- 2.90593 2.93178 2.95066 2.96653 2.97467 Beta virt. eigenvalues -- 2.99428 3.04195 3.04943 3.06018 3.08532 Beta virt. eigenvalues -- 3.08949 3.11533 3.13577 3.16492 3.19330 Beta virt. eigenvalues -- 3.20360 3.22454 3.24409 3.25333 3.27841 Beta virt. eigenvalues -- 3.29327 3.30364 3.31090 3.32951 3.33557 Beta virt. eigenvalues -- 3.34950 3.35641 3.38412 3.38950 3.39427 Beta virt. eigenvalues -- 3.41892 3.42683 3.43652 3.46444 3.46855 Beta virt. eigenvalues -- 3.47246 3.49061 3.49940 3.50789 3.52948 Beta virt. eigenvalues -- 3.53417 3.54041 3.54775 3.56269 3.56697 Beta virt. eigenvalues -- 3.57543 3.58831 3.60209 3.60964 3.62771 Beta virt. eigenvalues -- 3.64112 3.65609 3.66143 3.66832 3.67755 Beta virt. eigenvalues -- 3.68200 3.71048 3.71255 3.72605 3.73721 Beta virt. eigenvalues -- 3.73883 3.75990 3.76217 3.76810 3.78179 Beta virt. eigenvalues -- 3.78711 3.79402 3.81460 3.81826 3.83954 Beta virt. eigenvalues -- 3.86152 3.86787 3.88214 3.88940 3.89868 Beta virt. eigenvalues -- 3.90621 3.91706 3.92630 3.93743 3.94719 Beta virt. eigenvalues -- 3.98431 3.98696 3.99448 4.01844 4.02587 Beta virt. eigenvalues -- 4.03353 4.03890 4.05013 4.05681 4.07537 Beta virt. eigenvalues -- 4.08068 4.09554 4.10876 4.12325 4.13205 Beta virt. eigenvalues -- 4.13891 4.14905 4.15359 4.17312 4.19161 Beta virt. eigenvalues -- 4.19609 4.20273 4.21352 4.23674 4.23848 Beta virt. eigenvalues -- 4.25572 4.27210 4.28966 4.29883 4.30736 Beta virt. eigenvalues -- 4.32617 4.34729 4.35611 4.37865 4.38390 Beta virt. eigenvalues -- 4.40534 4.42627 4.43816 4.44274 4.45061 Beta virt. eigenvalues -- 4.45913 4.47684 4.48743 4.50508 4.51902 Beta virt. eigenvalues -- 4.54328 4.54673 4.55716 4.57172 4.57887 Beta virt. eigenvalues -- 4.60526 4.61199 4.61907 4.62802 4.64915 Beta virt. eigenvalues -- 4.65137 4.67322 4.68519 4.68651 4.71473 Beta virt. eigenvalues -- 4.73224 4.73838 4.74098 4.75421 4.76687 Beta virt. eigenvalues -- 4.77918 4.79655 4.81898 4.84281 4.85094 Beta virt. eigenvalues -- 4.87180 4.88330 4.90594 4.91123 4.93507 Beta virt. eigenvalues -- 4.95394 4.96572 4.99364 5.01464 5.01805 Beta virt. eigenvalues -- 5.03029 5.03999 5.06311 5.07245 5.07765 Beta virt. eigenvalues -- 5.09033 5.11803 5.11980 5.13619 5.14535 Beta virt. eigenvalues -- 5.15188 5.15788 5.17962 5.18066 5.18980 Beta virt. eigenvalues -- 5.19916 5.20806 5.23680 5.24370 5.26703 Beta virt. eigenvalues -- 5.28346 5.28903 5.30951 5.31390 5.32771 Beta virt. eigenvalues -- 5.34778 5.35048 5.36789 5.41641 5.43198 Beta virt. eigenvalues -- 5.44985 5.46358 5.47827 5.48655 5.51931 Beta virt. eigenvalues -- 5.53395 5.54587 5.57806 5.59748 5.60994 Beta virt. eigenvalues -- 5.62509 5.67363 5.69890 5.72684 5.76758 Beta virt. eigenvalues -- 5.82302 5.83246 5.86877 5.87388 5.89514 Beta virt. eigenvalues -- 5.91206 5.93074 5.94815 5.96289 5.97594 Beta virt. eigenvalues -- 5.99338 6.03002 6.04065 6.08305 6.10196 Beta virt. eigenvalues -- 6.12612 6.15367 6.19543 6.31467 6.35845 Beta virt. eigenvalues -- 6.39641 6.44790 6.48560 6.50076 6.52046 Beta virt. eigenvalues -- 6.53226 6.54131 6.57530 6.60007 6.60490 Beta virt. eigenvalues -- 6.63858 6.65953 6.69783 6.73066 6.75884 Beta virt. eigenvalues -- 6.76868 6.80310 6.81116 6.84498 6.85664 Beta virt. eigenvalues -- 6.86488 6.92858 6.95705 6.98510 7.02666 Beta virt. eigenvalues -- 7.04204 7.07823 7.11229 7.16027 7.19416 Beta virt. eigenvalues -- 7.20678 7.24968 7.28558 7.35228 7.46964 Beta virt. eigenvalues -- 7.58834 7.60841 7.63787 7.67823 7.75693 Beta virt. eigenvalues -- 7.82943 8.26815 8.40116 15.03000 15.53905 Beta virt. eigenvalues -- 15.67360 17.50361 17.62740 17.81818 18.23157 Beta virt. eigenvalues -- 18.78059 19.45286 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.459971 0.319461 0.378585 0.527528 -0.368150 0.001483 2 H 0.319461 0.400148 -0.027661 -0.018026 0.026790 -0.008392 3 H 0.378585 -0.027661 0.549929 -0.067078 -0.117653 -0.081664 4 H 0.527528 -0.018026 -0.067078 0.494288 -0.054104 0.022713 5 C -0.368150 0.026790 -0.117653 -0.054104 6.046802 -0.144555 6 C 0.001483 -0.008392 -0.081664 0.022713 -0.144555 6.479991 7 H 0.047685 0.011848 0.005247 -0.000803 -0.175757 0.451592 8 H -0.001692 -0.011733 0.004355 0.005744 -0.048829 0.365080 9 C -0.119253 -0.004040 0.001871 -0.002947 0.174987 -0.346678 10 H -0.011326 0.001464 -0.007511 -0.001278 0.034634 -0.045733 11 C 0.026800 0.002037 -0.011718 0.001499 -0.046440 0.078533 12 H 0.028652 0.002665 0.002935 0.001075 -0.019365 0.001175 13 H -0.001290 -0.000574 -0.005895 0.000522 0.005716 -0.018836 14 H -0.005347 -0.000108 -0.005217 0.000218 0.003466 0.000369 15 C -0.101412 -0.026014 0.039605 -0.072216 -0.631241 -0.047426 16 H 0.011137 -0.003140 0.003018 -0.000699 -0.122851 -0.035492 17 H -0.029666 -0.003517 0.004534 -0.012992 -0.013156 -0.023420 18 H -0.039172 0.001889 -0.000884 -0.017893 -0.049691 0.005898 19 O 0.106030 -0.000834 0.040420 -0.000768 -0.919830 0.091696 20 O 0.004687 0.000779 0.002036 -0.000682 -0.027243 0.101615 21 O -0.003639 -0.000704 -0.001968 0.000554 0.026138 0.121782 22 H -0.000552 -0.000124 0.000295 -0.000039 0.008323 -0.026496 7 8 9 10 11 12 1 C 0.047685 -0.001692 -0.119253 -0.011326 0.026800 0.028652 2 H 0.011848 -0.011733 -0.004040 0.001464 0.002037 0.002665 3 H 0.005247 0.004355 0.001871 -0.007511 -0.011718 0.002935 4 H -0.000803 0.005744 -0.002947 -0.001278 0.001499 0.001075 5 C -0.175757 -0.048829 0.174987 0.034634 -0.046440 -0.019365 6 C 0.451592 0.365080 -0.346678 -0.045733 0.078533 0.001175 7 H 0.861120 -0.067338 -0.235054 -0.010624 0.014902 0.015480 8 H -0.067338 0.617292 -0.178504 -0.014785 -0.004160 0.001990 9 C -0.235054 -0.178504 6.674798 0.293495 -0.338221 -0.031287 10 H -0.010624 -0.014785 0.293495 0.577822 -0.081203 -0.008019 11 C 0.014902 -0.004160 -0.338221 -0.081203 6.168544 0.351738 12 H 0.015480 0.001990 -0.031287 -0.008019 0.351738 0.386076 13 H -0.012803 -0.023759 -0.014506 0.002065 0.404319 -0.039921 14 H -0.009301 0.002079 -0.039035 -0.028846 0.450226 -0.038969 15 C -0.164101 0.020115 -0.036465 -0.003696 0.008982 0.000958 16 H -0.044673 -0.002239 0.006498 -0.000999 0.001067 0.000326 17 H -0.002764 -0.016168 0.008187 0.001705 -0.002506 -0.001249 18 H -0.001334 -0.003194 0.005542 -0.000210 0.000270 -0.000033 19 O 0.042276 -0.009889 0.014261 0.013629 -0.016781 -0.001052 20 O 0.106887 0.042342 -0.398305 -0.079487 0.031778 -0.003576 21 O -0.122040 0.005230 -0.167386 0.014768 0.006904 0.000904 22 H 0.005309 0.002029 0.031892 0.021343 -0.008989 -0.000153 13 14 15 16 17 18 1 C -0.001290 -0.005347 -0.101412 0.011137 -0.029666 -0.039172 2 H -0.000574 -0.000108 -0.026014 -0.003140 -0.003517 0.001889 3 H -0.005895 -0.005217 0.039605 0.003018 0.004534 -0.000884 4 H 0.000522 0.000218 -0.072216 -0.000699 -0.012992 -0.017893 5 C 0.005716 0.003466 -0.631241 -0.122851 -0.013156 -0.049691 6 C -0.018836 0.000369 -0.047426 -0.035492 -0.023420 0.005898 7 H -0.012803 -0.009301 -0.164101 -0.044673 -0.002764 -0.001334 8 H -0.023759 0.002079 0.020115 -0.002239 -0.016168 -0.003194 9 C -0.014506 -0.039035 -0.036465 0.006498 0.008187 0.005542 10 H 0.002065 -0.028846 -0.003696 -0.000999 0.001705 -0.000210 11 C 0.404319 0.450226 0.008982 0.001067 -0.002506 0.000270 12 H -0.039921 -0.038969 0.000958 0.000326 -0.001249 -0.000033 13 H 0.429633 0.035775 0.001435 0.000216 -0.000253 0.000248 14 H 0.035775 0.414781 0.000274 0.000070 -0.000089 0.000088 15 C 0.001435 0.000274 7.049173 0.535805 0.420359 0.433978 16 H 0.000216 0.000070 0.535805 0.407153 -0.006519 -0.006961 17 H -0.000253 -0.000089 0.420359 -0.006519 0.390809 0.002488 18 H 0.000248 0.000088 0.433978 -0.006961 0.002488 0.392544 19 O -0.000908 -0.000306 0.090289 0.023109 -0.005172 0.005704 20 O 0.009591 0.025889 -0.002277 -0.001722 -0.000311 -0.000135 21 O -0.002764 -0.000712 0.009990 0.001511 -0.000090 0.000213 22 H -0.001501 -0.000909 0.000628 -0.000508 0.000092 0.000045 19 20 21 22 1 C 0.106030 0.004687 -0.003639 -0.000552 2 H -0.000834 0.000779 -0.000704 -0.000124 3 H 0.040420 0.002036 -0.001968 0.000295 4 H -0.000768 -0.000682 0.000554 -0.000039 5 C -0.919830 -0.027243 0.026138 0.008323 6 C 0.091696 0.101615 0.121782 -0.026496 7 H 0.042276 0.106887 -0.122040 0.005309 8 H -0.009889 0.042342 0.005230 0.002029 9 C 0.014261 -0.398305 -0.167386 0.031892 10 H 0.013629 -0.079487 0.014768 0.021343 11 C -0.016781 0.031778 0.006904 -0.008989 12 H -0.001052 -0.003576 0.000904 -0.000153 13 H -0.000908 0.009591 -0.002764 -0.001501 14 H -0.000306 0.025889 -0.000712 -0.000909 15 C 0.090289 -0.002277 0.009990 0.000628 16 H 0.023109 -0.001722 0.001511 -0.000508 17 H -0.005172 -0.000311 -0.000090 0.000092 18 H 0.005704 -0.000135 0.000213 0.000045 19 O 9.551044 0.003295 -0.007486 -0.003791 20 O 0.003295 8.889949 -0.178555 0.021878 21 O -0.007486 -0.178555 8.410988 0.189761 22 H -0.003791 0.021878 0.189761 0.604372 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.205665 -0.060061 0.052587 0.023640 -0.104773 -0.012839 2 H -0.060061 0.047283 -0.029020 -0.013615 0.058835 0.006933 3 H 0.052587 -0.029020 0.029445 0.011180 -0.061380 -0.004340 4 H 0.023640 -0.013615 0.011180 0.002104 -0.022921 -0.002188 5 C -0.104773 0.058835 -0.061380 -0.022921 0.259193 -0.039520 6 C -0.012839 0.006933 -0.004340 -0.002188 -0.039520 0.040672 7 H -0.000430 0.000294 -0.000460 0.000212 -0.004801 0.000372 8 H 0.009082 -0.005581 0.003132 0.000886 0.005909 -0.003310 9 C -0.008591 0.002483 -0.005241 -0.000273 -0.005787 0.005186 10 H -0.005489 0.002600 -0.004571 -0.000438 -0.005104 0.001914 11 C 0.003502 -0.001444 0.002847 0.000276 -0.004693 -0.000686 12 H 0.001367 -0.000619 0.000304 0.000069 -0.000809 -0.000830 13 H -0.000127 0.000063 -0.000002 0.000002 -0.000738 0.000230 14 H -0.000107 -0.000044 0.000028 -0.000013 0.000727 0.000361 15 C -0.014041 0.013005 -0.003646 -0.007333 -0.004977 0.012040 16 H -0.000921 0.000482 0.000000 -0.000360 0.001986 0.001613 17 H 0.003316 -0.003179 0.000852 0.000857 0.003343 -0.002737 18 H -0.005039 0.001904 -0.001011 -0.002331 -0.002248 0.001515 19 O 0.050918 -0.017023 0.023517 0.009748 -0.223670 0.028979 20 O 0.000207 -0.000068 0.000125 0.000007 0.000667 0.000259 21 O 0.000383 -0.000056 0.000151 0.000021 0.001457 -0.000516 22 H 0.000191 -0.000025 0.000062 0.000015 0.000297 -0.000143 7 8 9 10 11 12 1 C -0.000430 0.009082 -0.008591 -0.005489 0.003502 0.001367 2 H 0.000294 -0.005581 0.002483 0.002600 -0.001444 -0.000619 3 H -0.000460 0.003132 -0.005241 -0.004571 0.002847 0.000304 4 H 0.000212 0.000886 -0.000273 -0.000438 0.000276 0.000069 5 C -0.004801 0.005909 -0.005787 -0.005104 -0.004693 -0.000809 6 C 0.000372 -0.003310 0.005186 0.001914 -0.000686 -0.000830 7 H 0.002044 -0.002489 -0.000672 0.000509 0.000792 0.000353 8 H -0.002489 0.007276 -0.006039 -0.003587 0.001584 -0.000198 9 C -0.000672 -0.006039 0.006595 0.004952 0.000121 0.000731 10 H 0.000509 -0.003587 0.004952 0.019080 -0.002968 0.000226 11 C 0.000792 0.001584 0.000121 -0.002968 0.001645 -0.000581 12 H 0.000353 -0.000198 0.000731 0.000226 -0.000581 0.000025 13 H 0.000152 -0.000163 0.001855 0.000795 -0.000848 -0.000275 14 H -0.000112 0.000500 -0.000652 -0.000864 0.000259 0.000318 15 C 0.005343 -0.007168 0.004664 0.002103 -0.001034 -0.000229 16 H 0.001102 -0.001731 0.000957 0.000242 -0.000149 -0.000023 17 H -0.000739 0.001355 -0.000624 -0.000223 0.000057 0.000025 18 H 0.000099 -0.000364 0.000385 0.000144 -0.000134 -0.000038 19 O -0.003638 -0.001090 -0.001581 -0.001683 0.001342 0.000132 20 O 0.000211 -0.000192 -0.000378 -0.001514 0.000264 -0.000069 21 O -0.001730 0.001173 -0.000716 -0.000645 0.000276 -0.000001 22 H -0.000076 0.000128 -0.000258 -0.000569 0.000002 -0.000018 13 14 15 16 17 18 1 C -0.000127 -0.000107 -0.014041 -0.000921 0.003316 -0.005039 2 H 0.000063 -0.000044 0.013005 0.000482 -0.003179 0.001904 3 H -0.000002 0.000028 -0.003646 0.000000 0.000852 -0.001011 4 H 0.000002 -0.000013 -0.007333 -0.000360 0.000857 -0.002331 5 C -0.000738 0.000727 -0.004977 0.001986 0.003343 -0.002248 6 C 0.000230 0.000361 0.012040 0.001613 -0.002737 0.001515 7 H 0.000152 -0.000112 0.005343 0.001102 -0.000739 0.000099 8 H -0.000163 0.000500 -0.007168 -0.001731 0.001355 -0.000364 9 C 0.001855 -0.000652 0.004664 0.000957 -0.000624 0.000385 10 H 0.000795 -0.000864 0.002103 0.000242 -0.000223 0.000144 11 C -0.000848 0.000259 -0.001034 -0.000149 0.000057 -0.000134 12 H -0.000275 0.000318 -0.000229 -0.000023 0.000025 -0.000038 13 H -0.000087 -0.000452 0.000090 0.000009 -0.000005 -0.000001 14 H -0.000452 -0.000044 -0.000074 0.000000 -0.000010 -0.000001 15 C 0.000090 -0.000074 0.035586 0.000160 -0.001972 0.001259 16 H 0.000009 0.000000 0.000160 -0.000770 -0.000210 -0.000114 17 H -0.000005 -0.000010 -0.001972 -0.000210 0.002264 0.000395 18 H -0.000001 -0.000001 0.001259 -0.000114 0.000395 0.003256 19 O 0.000005 -0.000089 -0.003127 -0.002574 -0.001423 0.001359 20 O -0.000195 0.000112 -0.000020 -0.000017 0.000042 -0.000003 21 O -0.000070 -0.000025 -0.000367 -0.000016 -0.000028 -0.000011 22 H -0.000017 0.000032 -0.000096 -0.000011 0.000001 -0.000008 19 20 21 22 1 C 0.050918 0.000207 0.000383 0.000191 2 H -0.017023 -0.000068 -0.000056 -0.000025 3 H 0.023517 0.000125 0.000151 0.000062 4 H 0.009748 0.000007 0.000021 0.000015 5 C -0.223670 0.000667 0.001457 0.000297 6 C 0.028979 0.000259 -0.000516 -0.000143 7 H -0.003638 0.000211 -0.001730 -0.000076 8 H -0.001090 -0.000192 0.001173 0.000128 9 C -0.001581 -0.000378 -0.000716 -0.000258 10 H -0.001683 -0.001514 -0.000645 -0.000569 11 C 0.001342 0.000264 0.000276 0.000002 12 H 0.000132 -0.000069 -0.000001 -0.000018 13 H 0.000005 -0.000195 -0.000070 -0.000017 14 H -0.000089 0.000112 -0.000025 0.000032 15 C -0.003127 -0.000020 -0.000367 -0.000096 16 H -0.002574 -0.000017 -0.000016 -0.000011 17 H -0.001423 0.000042 -0.000028 0.000001 18 H 0.001359 -0.000003 -0.000011 -0.000008 19 O 1.073268 -0.000043 -0.000585 0.000023 20 O -0.000043 0.000402 0.000215 0.000057 21 O -0.000585 0.000215 0.000425 0.000388 22 H 0.000023 0.000057 0.000388 -0.000211 Mulliken charges and spin densities: 1 2 1 C -1.230520 0.138439 2 H 0.337785 0.003145 3 H 0.294418 0.014558 4 H 0.195381 -0.000454 5 C 2.412011 -0.149008 6 C -0.943236 0.032965 7 H 0.284246 -0.003664 8 H 0.316034 -0.000887 9 C 0.700147 -0.002883 10 H 0.332792 0.004911 11 C -1.037580 0.000429 12 H 0.349649 -0.000141 13 H 0.233493 0.000220 14 H 0.195604 -0.000151 15 C -1.526743 0.030169 16 H 0.235892 -0.000342 17 H 0.289697 0.001357 18 H 0.270602 -0.000988 19 O -1.014934 0.932765 20 O -0.548433 0.000070 21 O -0.303401 -0.000275 22 H 0.157095 -0.000237 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.402935 0.155688 5 C 2.412011 -0.149008 6 C -0.342956 0.028413 9 C 1.032939 0.002029 11 C -0.258834 0.000357 15 C -0.730552 0.030197 19 O -1.014934 0.932765 20 O -0.548433 0.000070 21 O -0.146306 -0.000512 APT charges: 1 1 C 0.082207 2 H 0.003120 3 H 0.003002 4 H 0.000054 5 C 0.102348 6 C -0.000782 7 H 0.010654 8 H -0.033101 9 C 0.472148 10 H -0.046386 11 C 0.007215 12 H 0.003877 13 H 0.003478 14 H -0.006593 15 C 0.053808 16 H -0.004619 17 H -0.024417 18 H -0.005977 19 O -0.220414 20 O -0.329898 21 O -0.305153 22 H 0.235429 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.088383 5 C 0.102348 6 C -0.023228 9 C 0.425762 11 C 0.007977 15 C 0.018794 19 O -0.220414 20 O -0.329898 21 O -0.069724 Electronic spatial extent (au): = 1443.8498 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1676 Y= 2.0675 Z= -0.1088 Tot= 2.3769 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.1367 YY= -55.7427 ZZ= -55.7566 XY= 1.4057 XZ= 6.9611 YZ= 0.1290 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9247 YY= 0.4693 ZZ= 0.4554 XY= 1.4057 XZ= 6.9611 YZ= 0.1290 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5889 YYY= -8.7312 ZZZ= -3.4785 XYY= -6.4567 XXY= -1.4299 XXZ= -14.0854 XZZ= -12.0276 YZZ= -1.9424 YYZ= -2.7158 XYZ= -10.1574 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1133.8635 YYYY= -489.4623 ZZZZ= -223.1875 XXXY= 25.9188 XXXZ= 30.5064 YYYX= 13.2383 YYYZ= 9.1442 ZZZX= 7.1782 ZZZY= 7.3781 XXYY= -264.8914 XXZZ= -216.0423 YYZZ= -113.8226 XXYZ= 16.4466 YYXZ= 15.4131 ZZXY= 17.3405 N-N= 5.011686387036D+02 E-N=-2.082773886857D+03 KE= 4.592986634810D+02 Exact polarizability: 98.032 -0.823 92.861 2.723 1.157 80.442 Approx polarizability: 91.103 1.708 99.255 0.802 4.427 93.031 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.07422 83.43454 29.77152 27.83077 2 H(1) 0.00781 34.90974 12.45666 11.64464 3 H(1) -0.00153 -6.82187 -2.43421 -2.27553 4 H(1) -0.00159 -7.10030 -2.53356 -2.36841 5 C(13) -0.02864 -32.19604 -11.48835 -10.73944 6 C(13) 0.00868 9.76349 3.48386 3.25675 7 H(1) -0.00041 -1.81617 -0.64805 -0.60581 8 H(1) 0.00050 2.22336 0.79335 0.74163 9 C(13) -0.00118 -1.32180 -0.47165 -0.44091 10 H(1) 0.00032 1.40860 0.50262 0.46986 11 C(13) -0.00004 -0.04603 -0.01643 -0.01535 12 H(1) -0.00001 -0.04358 -0.01555 -0.01454 13 H(1) -0.00003 -0.11895 -0.04245 -0.03968 14 H(1) -0.00001 -0.06109 -0.02180 -0.02038 15 C(13) 0.01534 17.24948 6.15504 5.75381 16 H(1) -0.00046 -2.04445 -0.72951 -0.68196 17 H(1) 0.00049 2.19476 0.78314 0.73209 18 H(1) -0.00032 -1.43135 -0.51074 -0.47745 19 O(17) 0.03134 -18.99516 -6.77795 -6.33610 20 O(17) 0.00002 -0.01132 -0.00404 -0.00378 21 O(17) 0.00072 -0.43458 -0.15507 -0.14496 22 H(1) 0.00000 0.00025 0.00009 0.00008 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.054803 0.130645 -0.075842 2 Atom -0.010515 0.004183 0.006332 3 Atom -0.011305 0.017170 -0.005865 4 Atom 0.008398 0.002232 -0.010630 5 Atom -0.043250 0.022193 0.021057 6 Atom 0.006943 -0.015015 0.008072 7 Atom 0.000076 -0.005890 0.005814 8 Atom -0.002265 -0.002227 0.004491 9 Atom 0.005399 -0.002372 -0.003027 10 Atom 0.010772 -0.003043 -0.007729 11 Atom 0.001173 0.000560 -0.001733 12 Atom 0.000168 0.002008 -0.002176 13 Atom 0.000553 -0.000006 -0.000547 14 Atom 0.001090 0.000198 -0.001288 15 Atom 0.006347 -0.022141 0.015794 16 Atom -0.005326 -0.002797 0.008123 17 Atom -0.003222 -0.002663 0.005886 18 Atom 0.009062 -0.007455 -0.001606 19 Atom -1.520817 1.948310 -0.427493 20 Atom 0.003421 -0.001649 -0.001772 21 Atom 0.005941 -0.002976 -0.002965 22 Atom 0.004053 -0.001945 -0.002108 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.066614 -0.003148 -0.011380 2 Atom 0.002956 -0.000273 0.009980 3 Atom -0.005674 0.006555 -0.008137 4 Atom 0.014147 -0.006703 0.000319 5 Atom 0.016254 -0.004997 -0.001257 6 Atom -0.008065 -0.024966 0.009629 7 Atom 0.001460 -0.010578 -0.001006 8 Atom -0.000926 -0.003888 0.004351 9 Atom -0.004395 -0.002827 0.002313 10 Atom -0.008396 0.000175 -0.000130 11 Atom -0.002632 -0.001181 0.001045 12 Atom -0.003072 -0.000868 0.001383 13 Atom -0.001516 -0.001264 0.001063 14 Atom -0.001853 -0.000322 0.000284 15 Atom -0.007348 0.034886 -0.006193 16 Atom -0.001826 0.007057 -0.006502 17 Atom 0.000428 0.004910 0.002973 18 Atom -0.000908 0.008675 -0.000182 19 Atom 0.930223 -0.556732 -2.209668 20 Atom -0.000744 -0.002401 0.000079 21 Atom 0.001666 -0.001999 -0.000437 22 Atom 0.001081 -0.000041 -0.000008 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0769 -10.313 -3.680 -3.440 -0.5897 0.2318 0.7736 1 C(13) Bbb -0.0758 -10.178 -3.632 -3.395 0.7474 -0.2063 0.6315 Bcc 0.1527 20.491 7.312 6.835 0.3060 0.9506 -0.0515 Baa -0.0115 -6.125 -2.185 -2.043 0.9404 -0.2903 0.1771 2 H(1) Bbb -0.0039 -2.102 -0.750 -0.701 0.3330 0.6807 -0.6526 Bcc 0.0154 8.226 2.935 2.744 0.0689 0.6726 0.7368 Baa -0.0157 -8.368 -2.986 -2.791 0.8346 0.0077 -0.5508 3 H(1) Bbb -0.0058 -3.081 -1.099 -1.028 0.5030 0.3967 0.7678 Bcc 0.0215 11.449 4.085 3.819 -0.2244 0.9179 -0.3272 Baa -0.0148 -7.922 -2.827 -2.642 0.4727 -0.4061 0.7821 4 H(1) Bbb -0.0058 -3.079 -1.099 -1.027 -0.4035 0.6892 0.6018 Bcc 0.0206 11.001 3.925 3.669 0.7834 0.6000 -0.1619 Baa -0.0474 -6.357 -2.268 -2.120 0.9719 -0.2259 0.0668 5 C(13) Bbb 0.0204 2.734 0.976 0.912 0.0275 0.3905 0.9202 Bcc 0.0270 3.623 1.293 1.208 0.2339 0.8925 -0.3857 Baa -0.0188 -2.520 -0.899 -0.841 -0.2794 0.7915 -0.5436 6 C(13) Bbb -0.0168 -2.254 -0.804 -0.752 0.6824 0.5620 0.4675 Bcc 0.0356 4.775 1.704 1.593 -0.6754 0.2403 0.6971 Baa -0.0082 -4.352 -1.553 -1.452 0.7807 -0.2487 0.5733 7 H(1) Bbb -0.0059 -3.143 -1.122 -1.049 0.1482 0.9649 0.2168 Bcc 0.0140 7.495 2.674 2.500 -0.6071 -0.0843 0.7902 Baa -0.0049 -2.635 -0.940 -0.879 -0.5358 0.6607 -0.5258 8 H(1) Bbb -0.0032 -1.689 -0.603 -0.563 0.7667 0.6415 0.0248 Bcc 0.0081 4.324 1.543 1.442 -0.3537 0.3898 0.8503 Baa -0.0051 -0.691 -0.247 -0.230 0.1470 0.7601 -0.6329 9 C(13) Bbb -0.0033 -0.446 -0.159 -0.149 0.4852 0.5022 0.7158 Bcc 0.0085 1.136 0.406 0.379 0.8620 -0.4123 -0.2950 Baa -0.0077 -4.126 -1.472 -1.376 0.0166 0.0573 0.9982 10 H(1) Bbb -0.0070 -3.738 -1.334 -1.247 0.4268 0.9024 -0.0589 Bcc 0.0147 7.864 2.806 2.623 0.9042 -0.4270 0.0095 Baa -0.0022 -0.291 -0.104 -0.097 0.2081 -0.1681 0.9636 11 C(13) Bbb -0.0018 -0.239 -0.085 -0.080 0.6622 0.7493 -0.0123 Bcc 0.0040 0.531 0.189 0.177 0.7199 -0.6406 -0.2672 Baa -0.0026 -1.385 -0.494 -0.462 -0.0727 -0.3311 0.9408 12 H(1) Bbb -0.0021 -1.113 -0.397 -0.371 0.8132 0.5265 0.2481 Bcc 0.0047 2.498 0.891 0.833 -0.5775 0.7831 0.2310 Baa -0.0014 -0.745 -0.266 -0.249 0.3149 -0.3353 0.8879 13 H(1) Bbb -0.0013 -0.677 -0.241 -0.226 0.6591 0.7504 0.0496 Bcc 0.0027 1.422 0.507 0.474 0.6829 -0.5696 -0.4573 Baa -0.0013 -0.716 -0.256 -0.239 -0.0945 -0.2894 0.9525 14 H(1) Bbb -0.0013 -0.670 -0.239 -0.223 0.6182 0.7330 0.2840 Bcc 0.0026 1.386 0.494 0.462 0.7803 -0.6157 -0.1096 Baa -0.0253 -3.391 -1.210 -1.131 0.6454 0.6130 -0.4558 15 C(13) Bbb -0.0223 -2.992 -1.068 -0.998 -0.3947 0.7785 0.4881 Bcc 0.0476 6.383 2.278 2.129 0.6540 -0.1351 0.7443 Baa -0.0086 -4.573 -1.632 -1.526 0.8557 -0.2435 -0.4566 16 H(1) Bbb -0.0053 -2.814 -1.004 -0.939 0.3797 0.8950 0.2343 Bcc 0.0138 7.387 2.636 2.464 0.3516 -0.3739 0.8583 Baa -0.0056 -3.006 -1.073 -1.003 0.8392 0.3195 -0.4401 17 H(1) Bbb -0.0031 -1.670 -0.596 -0.557 -0.3940 0.9150 -0.0871 Bcc 0.0088 4.677 1.669 1.560 0.3749 0.2465 0.8937 Baa -0.0076 -4.036 -1.440 -1.346 0.1556 0.9680 -0.1969 18 H(1) Bbb -0.0064 -3.406 -1.215 -1.136 -0.4634 0.2475 0.8509 Bcc 0.0139 7.442 2.655 2.482 0.8724 -0.0412 0.4870 Baa -1.7548 126.976 45.308 42.355 0.9736 -0.1346 0.1842 19 O(17) Bbb -1.7483 126.504 45.140 42.197 -0.0870 0.5272 0.8453 Bcc 3.5031 -253.480 -90.448 -84.552 0.2109 0.8390 -0.5016 Baa -0.0027 0.199 0.071 0.066 0.3758 0.1885 0.9073 20 O(17) Bbb -0.0017 0.123 0.044 0.041 0.0391 0.9750 -0.2188 Bcc 0.0044 -0.322 -0.115 -0.107 0.9259 -0.1177 -0.3591 Baa -0.0034 0.248 0.089 0.083 0.1086 0.4515 0.8856 21 O(17) Bbb -0.0032 0.235 0.084 0.078 -0.2491 0.8749 -0.4154 Bcc 0.0067 -0.483 -0.172 -0.161 0.9624 0.1755 -0.2075 Baa -0.0021 -1.139 -0.406 -0.380 -0.1716 0.9839 0.0505 22 H(1) Bbb -0.0021 -1.125 -0.401 -0.375 0.0151 -0.0486 0.9987 Bcc 0.0042 2.263 0.808 0.755 0.9851 0.1721 -0.0066 --------------------------------------------------------------------------------- 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 --- -10.0934 -6.3885 -0.0008 0.0006 0.0006 4.5705 Low frequencies --- 58.8728 75.6890 159.2829 Diagonal vibrational polarizability: 72.6976743 22.9369392 5.1726898 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 -- 58.8691 75.6881 159.2806 Red. masses -- 3.9261 3.4841 3.7173 Frc consts -- 0.0080 0.0118 0.0556 IR Inten -- 2.5488 2.5642 5.8309 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.09 0.17 -0.11 0.01 -0.09 -0.06 0.00 0.00 2 1 -0.08 0.02 0.23 -0.22 0.08 -0.14 -0.14 -0.01 0.01 3 1 0.14 0.12 0.10 -0.11 -0.13 -0.15 -0.04 -0.03 -0.04 4 1 0.12 0.16 0.29 -0.08 0.08 -0.04 -0.03 0.05 0.05 5 6 0.03 0.03 -0.02 0.03 -0.01 -0.01 -0.03 -0.03 -0.03 6 6 -0.01 -0.09 -0.08 0.00 -0.14 -0.05 -0.06 -0.09 -0.09 7 1 0.02 -0.12 -0.18 0.02 -0.20 -0.21 -0.09 -0.12 -0.23 8 1 -0.08 -0.16 -0.02 -0.05 -0.28 0.04 -0.08 -0.20 -0.02 9 6 -0.01 -0.08 -0.07 0.00 -0.04 0.01 0.00 0.06 -0.07 10 1 -0.08 -0.19 -0.06 -0.05 -0.02 0.00 0.04 0.21 -0.09 11 6 0.06 -0.05 -0.18 0.11 -0.03 0.09 0.05 0.03 0.16 12 1 0.07 -0.09 -0.28 0.13 -0.07 0.09 0.04 0.04 0.17 13 1 0.12 0.05 -0.18 0.15 -0.07 0.11 0.13 -0.13 0.20 14 1 0.04 -0.07 -0.17 0.10 0.04 0.14 0.00 0.14 0.27 15 6 -0.02 -0.06 -0.02 0.08 0.19 0.06 -0.06 0.02 0.03 16 1 -0.02 -0.11 -0.15 0.17 0.20 0.18 -0.04 0.02 0.03 17 1 -0.08 -0.16 0.07 0.03 0.30 -0.01 -0.13 0.04 0.03 18 1 0.02 0.02 0.04 0.08 0.21 0.07 -0.02 0.05 0.09 19 8 0.13 0.15 -0.10 0.14 -0.09 0.04 0.08 -0.03 -0.04 20 8 -0.03 0.02 0.08 -0.03 0.04 0.04 -0.05 0.08 -0.22 21 8 -0.17 -0.02 0.17 -0.19 0.06 -0.10 0.08 -0.02 0.24 22 1 -0.33 -0.07 0.24 -0.34 0.17 -0.04 0.52 -0.30 0.06 4 5 6 A A A Frequencies -- 184.9726 207.9079 222.0372 Red. masses -- 2.3492 1.1526 1.0777 Frc consts -- 0.0474 0.0294 0.0313 IR Inten -- 10.0261 2.4455 0.4388 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.04 0.06 0.05 -0.01 -0.04 0.05 0.00 0.00 2 1 -0.13 0.02 0.07 0.28 -0.05 -0.01 -0.04 0.02 -0.01 3 1 -0.17 0.02 0.09 -0.05 0.09 0.11 0.13 -0.02 -0.08 4 1 -0.14 0.10 0.01 -0.04 -0.09 -0.22 0.10 -0.01 0.11 5 6 -0.03 0.00 0.05 0.02 0.01 -0.01 0.00 0.01 -0.01 6 6 0.00 -0.06 0.11 0.01 0.02 -0.02 0.00 0.00 -0.02 7 1 0.01 -0.06 0.09 0.02 0.03 0.01 0.01 0.00 -0.03 8 1 -0.02 -0.05 0.11 0.01 0.05 -0.04 -0.01 -0.01 -0.01 9 6 0.07 -0.05 0.02 -0.01 0.00 -0.01 -0.01 0.00 -0.01 10 1 0.17 -0.10 0.05 -0.02 0.01 -0.02 -0.01 0.01 -0.01 11 6 0.11 -0.02 -0.08 -0.04 -0.01 0.03 -0.02 -0.01 0.02 12 1 0.23 -0.09 0.26 0.08 -0.03 0.48 0.06 -0.03 0.27 13 1 -0.27 -0.02 -0.18 -0.45 -0.15 -0.06 -0.25 -0.09 -0.03 14 1 0.37 0.06 -0.37 0.23 0.13 -0.24 0.14 0.08 -0.13 15 6 0.10 0.02 -0.09 -0.01 0.00 0.02 -0.01 0.01 0.01 16 1 0.19 -0.01 -0.09 0.07 -0.09 -0.19 -0.23 0.21 0.41 17 1 0.19 0.00 -0.09 -0.21 -0.13 0.14 0.33 0.28 -0.24 18 1 0.04 0.08 -0.22 0.07 0.22 0.13 -0.13 -0.45 -0.14 19 8 -0.11 0.02 0.04 0.04 -0.01 -0.01 0.00 0.02 -0.02 20 8 0.00 0.03 -0.10 -0.01 0.00 0.00 -0.01 -0.01 0.00 21 8 -0.03 0.00 0.03 -0.03 -0.01 0.02 -0.01 -0.01 0.01 22 1 0.25 -0.02 -0.09 -0.15 -0.03 0.07 -0.08 -0.03 0.04 7 8 9 A A A Frequencies -- 246.6901 267.2194 280.0030 Red. masses -- 1.9157 1.3049 2.5985 Frc consts -- 0.0687 0.0549 0.1200 IR Inten -- 64.2699 41.8520 3.2206 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.01 0.01 0.02 0.00 0.03 0.08 0.00 -0.08 2 1 -0.33 0.05 -0.02 0.30 -0.08 0.08 0.43 -0.02 -0.09 3 1 -0.04 -0.11 -0.12 -0.10 0.13 0.22 0.01 0.14 0.07 4 1 -0.03 0.11 0.17 -0.09 -0.07 -0.21 -0.04 -0.22 -0.30 5 6 -0.04 -0.02 -0.01 0.01 0.00 0.02 -0.04 0.06 0.00 6 6 -0.03 -0.03 -0.02 0.00 0.01 0.02 -0.03 -0.03 0.01 7 1 -0.05 -0.04 -0.06 0.01 0.01 0.03 0.05 -0.07 -0.06 8 1 -0.03 -0.07 0.00 -0.02 0.02 0.01 -0.08 -0.08 0.04 9 6 0.01 0.02 -0.01 0.02 0.00 -0.04 0.00 -0.07 0.01 10 1 -0.03 -0.01 -0.01 0.06 0.02 -0.03 -0.01 -0.09 0.01 11 6 0.08 0.04 -0.02 -0.01 -0.02 0.03 0.20 -0.04 0.01 12 1 0.15 -0.03 0.12 -0.08 0.04 -0.12 0.29 -0.19 -0.08 13 1 -0.06 0.04 -0.06 0.16 -0.04 0.07 0.34 0.03 0.04 14 1 0.19 0.12 -0.13 -0.14 -0.06 0.17 0.20 0.10 0.09 15 6 -0.07 -0.02 0.02 0.06 0.02 -0.02 -0.12 0.08 0.09 16 1 -0.07 -0.04 -0.03 0.07 0.04 0.05 -0.17 0.10 0.12 17 1 -0.15 -0.05 0.06 0.15 0.06 -0.06 -0.19 0.12 0.06 18 1 -0.04 0.03 0.08 0.01 -0.03 -0.10 -0.06 0.03 0.19 19 8 -0.02 -0.01 -0.02 -0.04 0.00 0.03 -0.13 0.12 -0.02 20 8 0.04 0.00 0.05 -0.01 0.02 -0.10 -0.01 -0.06 0.01 21 8 0.18 0.02 -0.03 -0.01 -0.02 0.01 0.01 -0.05 -0.02 22 1 -0.67 -0.09 0.34 -0.68 -0.18 0.30 0.14 -0.02 -0.07 10 11 12 A A A Frequencies -- 297.1609 349.6180 385.4770 Red. masses -- 1.4665 2.6683 2.6528 Frc consts -- 0.0763 0.1922 0.2322 IR Inten -- 0.7948 1.2066 4.6690 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.05 0.16 -0.01 0.13 -0.05 0.13 0.09 2 1 0.34 -0.17 0.16 0.11 -0.12 0.22 -0.04 -0.02 0.21 3 1 -0.35 0.20 0.41 0.34 0.19 0.06 -0.10 0.24 0.20 4 1 -0.28 -0.01 -0.38 0.23 -0.09 0.30 -0.07 0.25 0.03 5 6 -0.01 -0.04 -0.01 -0.05 0.01 -0.04 -0.02 0.06 -0.07 6 6 -0.02 -0.05 -0.04 -0.07 -0.06 -0.08 0.03 0.15 -0.05 7 1 -0.06 -0.07 -0.12 -0.07 -0.11 -0.26 0.07 0.23 0.25 8 1 -0.01 -0.12 0.00 -0.14 -0.20 0.02 0.08 0.40 -0.22 9 6 -0.01 0.02 0.00 -0.09 0.02 -0.02 -0.01 -0.02 -0.07 10 1 -0.05 0.00 -0.01 -0.15 0.03 -0.03 -0.06 -0.02 -0.08 11 6 -0.02 0.03 -0.06 0.00 0.04 -0.02 0.13 -0.01 0.04 12 1 -0.04 0.05 -0.07 0.06 -0.04 0.01 0.20 -0.12 0.08 13 1 -0.04 0.08 -0.07 -0.02 0.07 -0.03 0.22 -0.10 0.08 14 1 -0.03 -0.02 -0.08 0.06 0.12 -0.05 0.14 0.19 0.14 15 6 -0.01 0.00 0.02 0.07 0.13 -0.08 -0.08 -0.02 -0.06 16 1 -0.07 0.07 0.18 0.29 0.07 -0.08 -0.21 0.02 -0.06 17 1 0.10 0.11 -0.08 -0.01 0.16 -0.09 -0.02 -0.03 -0.06 18 1 -0.05 -0.16 -0.03 0.05 0.34 -0.14 -0.09 -0.14 -0.07 19 8 0.06 -0.02 -0.03 -0.09 -0.13 0.04 0.04 -0.16 0.05 20 8 0.02 0.01 0.07 -0.05 -0.02 0.06 0.02 -0.05 0.01 21 8 0.06 0.04 -0.01 0.07 0.01 -0.01 -0.06 -0.06 -0.01 22 1 0.21 0.10 -0.07 0.08 0.01 -0.01 0.03 -0.01 -0.05 13 14 15 A A A Frequencies -- 392.5967 412.7285 466.1578 Red. masses -- 3.6654 2.2952 3.2419 Frc consts -- 0.3329 0.2304 0.4151 IR Inten -- 0.9479 3.7063 2.7370 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.08 0.02 0.12 -0.07 0.06 0.07 0.00 2 1 0.16 0.12 -0.19 0.06 0.22 -0.16 0.10 -0.02 0.07 3 1 0.00 -0.06 -0.09 -0.02 0.04 -0.08 0.16 0.26 0.01 4 1 -0.02 -0.16 -0.16 -0.01 0.08 -0.12 0.08 -0.01 0.05 5 6 -0.04 0.06 0.06 0.03 0.15 0.05 -0.07 0.06 -0.12 6 6 -0.10 0.01 0.09 -0.01 -0.07 -0.07 0.06 -0.07 0.15 7 1 -0.04 0.00 0.08 0.04 -0.20 -0.48 0.15 -0.12 0.06 8 1 -0.11 0.01 0.10 -0.23 -0.38 0.17 0.18 -0.16 0.19 9 6 -0.16 0.01 0.10 0.04 0.01 -0.05 0.09 -0.05 0.20 10 1 -0.13 -0.03 0.11 0.01 0.02 -0.06 0.24 -0.07 0.23 11 6 0.07 0.08 -0.01 -0.03 -0.02 -0.01 -0.04 -0.05 -0.02 12 1 0.23 -0.16 -0.10 -0.08 0.06 0.02 -0.12 0.04 -0.13 13 1 0.13 0.29 -0.03 -0.06 -0.09 0.00 -0.13 0.14 -0.07 14 1 0.17 0.23 -0.06 -0.06 -0.07 0.01 -0.06 -0.33 -0.15 15 6 0.04 -0.08 -0.11 -0.04 -0.09 -0.03 -0.18 0.06 -0.08 16 1 0.01 -0.10 -0.20 -0.24 -0.09 -0.20 -0.28 0.10 -0.05 17 1 0.28 -0.21 -0.06 0.12 -0.27 0.07 -0.29 0.11 -0.09 18 1 -0.09 -0.12 -0.33 -0.07 -0.22 -0.08 -0.11 -0.01 0.06 19 8 0.21 0.03 0.07 -0.04 -0.04 0.16 0.07 -0.11 -0.05 20 8 -0.20 -0.04 -0.02 0.07 0.01 0.02 -0.02 0.05 -0.07 21 8 0.08 -0.03 -0.03 0.00 0.01 0.01 0.02 0.05 0.00 22 1 -0.05 -0.12 0.03 0.04 0.04 -0.01 -0.12 -0.03 0.06 16 17 18 A A A Frequencies -- 517.0036 548.0675 783.7876 Red. masses -- 3.2375 4.3386 3.6371 Frc consts -- 0.5099 0.7678 1.3165 IR Inten -- 4.3455 0.7848 2.1960 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.00 -0.02 -0.15 0.03 0.07 0.26 -0.11 2 1 -0.07 -0.01 0.05 0.10 -0.07 -0.04 0.12 0.19 -0.06 3 1 -0.08 0.02 0.05 0.13 -0.05 -0.06 0.16 0.39 -0.13 4 1 -0.01 0.20 -0.03 -0.02 -0.44 0.09 0.09 0.17 -0.05 5 6 0.09 -0.02 -0.05 -0.21 0.01 0.07 -0.08 -0.12 -0.02 6 6 0.07 -0.01 -0.01 -0.11 0.02 0.05 -0.21 -0.08 0.15 7 1 0.02 -0.07 -0.26 -0.25 0.02 -0.06 -0.36 0.01 0.33 8 1 0.15 -0.26 0.13 -0.17 -0.05 0.10 -0.21 0.12 0.03 9 6 0.01 0.13 0.12 0.13 0.09 -0.06 0.00 0.01 -0.06 10 1 0.06 0.25 0.11 0.19 0.15 -0.06 0.09 -0.03 -0.04 11 6 0.00 0.25 -0.01 0.00 0.10 0.01 -0.01 0.04 0.00 12 1 0.06 0.12 -0.12 -0.05 0.18 0.03 -0.02 0.08 0.04 13 1 -0.05 0.54 -0.06 0.01 0.01 0.02 0.03 -0.09 0.02 14 1 0.09 0.19 -0.16 -0.04 0.06 0.04 -0.05 0.09 0.08 15 6 0.03 -0.02 0.06 -0.11 0.08 -0.14 0.10 -0.09 0.09 16 1 -0.04 0.00 0.07 0.07 0.03 -0.13 0.22 -0.09 0.21 17 1 -0.07 0.00 0.06 0.00 0.07 -0.15 0.02 0.02 0.03 18 1 0.11 -0.06 0.20 -0.23 0.21 -0.36 0.13 -0.03 0.12 19 8 -0.05 -0.04 -0.03 0.13 0.05 0.02 0.01 -0.06 -0.09 20 8 0.00 -0.11 -0.05 0.24 -0.06 0.02 0.08 0.00 0.02 21 8 -0.10 -0.18 0.00 -0.10 -0.11 0.01 -0.01 -0.01 0.00 22 1 -0.11 -0.17 0.00 -0.03 0.02 -0.02 0.00 0.04 0.00 19 20 21 A A A Frequencies -- 863.4438 875.7542 909.4748 Red. masses -- 1.7966 2.1861 2.6248 Frc consts -- 0.7892 0.9878 1.2792 IR Inten -- 4.0639 3.6525 4.9476 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.02 0.01 0.01 0.00 -0.06 -0.05 0.11 2 1 -0.09 -0.05 0.02 0.02 0.02 -0.02 0.22 0.38 -0.25 3 1 -0.10 -0.11 0.08 0.01 -0.01 -0.01 0.08 -0.17 -0.09 4 1 -0.01 0.12 -0.04 0.01 -0.03 0.01 -0.11 -0.42 0.04 5 6 0.05 0.05 -0.02 0.04 -0.02 0.01 0.02 0.20 0.05 6 6 -0.04 0.15 0.13 0.08 -0.13 0.06 0.01 -0.08 0.05 7 1 -0.09 -0.01 -0.42 0.10 -0.07 0.30 0.14 -0.05 0.25 8 1 -0.28 -0.27 0.43 0.12 0.09 -0.09 -0.06 0.12 -0.06 9 6 0.02 0.03 -0.03 0.06 -0.02 -0.11 -0.06 -0.05 -0.04 10 1 0.11 -0.25 0.03 -0.03 -0.30 -0.08 -0.05 0.01 -0.05 11 6 0.02 -0.03 -0.04 0.02 0.16 -0.04 -0.05 0.06 0.01 12 1 0.00 0.05 0.13 -0.19 0.55 0.23 0.05 -0.07 -0.01 13 1 0.10 -0.35 0.03 -0.03 -0.35 0.02 0.03 0.09 0.02 14 1 -0.07 0.14 0.16 -0.18 0.14 0.21 0.00 0.22 0.04 15 6 0.03 -0.01 -0.02 -0.04 0.03 -0.06 0.06 0.04 0.05 16 1 -0.05 0.04 0.05 -0.14 0.06 -0.05 -0.19 0.04 -0.15 17 1 -0.13 0.07 -0.05 -0.14 0.05 -0.06 0.20 -0.19 0.20 18 1 0.12 -0.04 0.15 0.01 -0.03 0.05 0.05 -0.14 0.06 19 8 0.01 -0.04 -0.08 0.00 0.02 0.04 -0.02 -0.10 -0.16 20 8 -0.04 0.00 0.02 -0.11 0.01 0.05 0.06 0.00 -0.02 21 8 0.00 -0.01 -0.01 0.02 -0.05 -0.02 0.00 0.03 0.01 22 1 0.01 0.00 -0.01 0.03 -0.02 -0.02 0.01 0.02 0.00 22 23 24 A A A Frequencies -- 921.1270 947.6022 975.1931 Red. masses -- 2.1699 1.3635 1.6191 Frc consts -- 1.0847 0.7214 0.9072 IR Inten -- 4.2360 0.5040 2.4343 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.01 0.06 0.06 0.08 -0.01 0.04 -0.02 2 1 0.11 0.10 -0.06 0.06 0.49 -0.28 0.03 -0.01 0.02 3 1 0.13 0.14 -0.09 -0.18 -0.44 0.03 0.06 0.14 -0.04 4 1 -0.03 -0.24 0.08 -0.07 0.09 -0.23 0.01 -0.05 0.04 5 6 -0.10 0.04 0.02 0.03 -0.03 0.07 -0.09 -0.04 0.02 6 6 0.00 0.06 -0.09 0.01 0.00 -0.02 0.13 0.03 0.01 7 1 -0.06 0.07 -0.13 -0.01 0.02 0.00 0.17 -0.05 -0.19 8 1 0.12 -0.01 -0.06 -0.03 0.02 -0.02 0.31 -0.21 0.13 9 6 0.12 0.06 0.04 0.01 0.01 0.01 -0.04 -0.04 -0.01 10 1 0.04 -0.03 0.05 -0.03 0.05 -0.01 0.05 -0.24 0.04 11 6 0.10 -0.04 0.00 0.01 -0.01 0.01 -0.07 0.04 -0.05 12 1 -0.17 0.36 0.05 -0.01 0.00 -0.02 0.10 -0.15 0.10 13 1 -0.13 -0.17 -0.04 -0.03 0.03 -0.01 0.17 -0.16 0.04 14 1 -0.04 -0.44 -0.05 0.02 -0.07 -0.04 -0.05 0.46 0.17 15 6 0.03 -0.01 0.11 -0.08 -0.04 -0.04 -0.05 -0.03 0.07 16 1 0.19 -0.11 -0.02 0.28 -0.06 0.22 0.29 -0.12 0.08 17 1 0.36 -0.17 0.17 -0.15 0.23 -0.22 0.20 -0.01 0.02 18 1 -0.15 0.07 -0.22 -0.10 0.24 -0.11 -0.21 0.19 -0.27 19 8 -0.01 -0.04 -0.07 -0.01 -0.03 -0.03 0.00 0.00 -0.01 20 8 -0.11 0.03 0.04 -0.01 0.00 0.00 0.02 -0.03 -0.03 21 8 0.01 -0.07 -0.02 0.00 -0.01 0.00 0.00 0.05 0.01 22 1 0.00 -0.04 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.01 25 26 27 A A A Frequencies -- 999.8502 1024.3239 1056.0395 Red. masses -- 1.5020 5.6820 2.1991 Frc consts -- 0.8847 3.5126 1.4450 IR Inten -- 4.1933 4.7215 2.8480 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.03 -0.04 0.01 -0.02 0.00 -0.02 0.06 0.03 2 1 -0.18 -0.18 0.10 -0.05 -0.02 0.00 0.17 0.19 -0.09 3 1 -0.18 -0.12 0.16 -0.04 -0.03 0.03 0.09 -0.01 -0.11 4 1 0.10 0.49 -0.10 0.00 0.03 -0.01 -0.03 -0.20 0.03 5 6 0.08 -0.01 0.05 -0.02 0.04 -0.02 0.07 -0.13 0.05 6 6 -0.06 -0.02 0.02 -0.06 0.04 -0.05 0.02 -0.02 0.03 7 1 -0.01 -0.01 0.10 0.08 0.01 -0.02 -0.43 0.08 0.01 8 1 -0.07 0.04 -0.01 -0.21 0.09 -0.06 0.35 -0.10 0.04 9 6 0.00 -0.02 0.00 0.05 -0.06 0.02 0.04 0.17 -0.02 10 1 0.03 -0.02 0.01 0.03 -0.15 0.03 0.07 0.22 -0.02 11 6 0.01 0.02 0.01 0.11 0.11 0.03 -0.02 -0.10 -0.05 12 1 -0.02 0.06 0.00 -0.21 0.58 0.06 0.10 -0.25 -0.01 13 1 -0.02 0.02 0.00 -0.19 0.04 -0.04 0.13 -0.16 0.00 14 1 -0.01 -0.03 0.00 -0.05 -0.32 -0.02 0.03 0.09 0.00 15 6 -0.08 0.09 0.05 0.03 -0.03 0.00 -0.02 0.10 -0.04 16 1 -0.02 -0.03 -0.26 0.07 -0.02 0.09 -0.32 0.11 -0.28 17 1 0.38 -0.22 0.19 -0.05 0.06 -0.05 0.05 -0.16 0.13 18 1 -0.31 0.07 -0.36 0.06 0.01 0.05 -0.02 -0.15 0.00 19 8 -0.01 -0.02 -0.06 0.00 0.00 0.00 -0.01 0.00 -0.01 20 8 0.01 0.00 0.00 -0.02 -0.40 -0.08 -0.05 -0.10 0.01 21 8 0.00 0.00 0.00 -0.03 0.33 0.08 -0.01 0.06 0.01 22 1 0.00 0.01 0.00 -0.03 -0.14 0.08 -0.01 -0.05 0.01 28 29 30 A A A Frequencies -- 1102.4762 1148.2306 1180.0812 Red. masses -- 1.9809 2.4462 2.1284 Frc consts -- 1.4185 1.9002 1.7463 IR Inten -- 2.5016 6.5413 17.6368 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.06 0.06 -0.08 0.00 -0.08 -0.02 -0.04 2 1 0.02 0.19 -0.10 -0.20 -0.08 0.02 0.12 -0.18 0.08 3 1 -0.09 -0.29 0.01 -0.17 -0.16 0.16 0.17 0.31 -0.08 4 1 -0.05 -0.04 -0.10 0.03 0.32 -0.13 0.03 -0.12 0.21 5 6 0.00 -0.03 -0.07 -0.09 0.18 -0.10 0.19 0.09 0.04 6 6 -0.12 0.02 -0.12 -0.02 -0.12 0.03 -0.08 -0.04 -0.06 7 1 -0.25 0.08 -0.03 0.06 -0.06 0.27 -0.20 0.05 0.13 8 1 0.27 0.01 -0.17 0.34 0.07 -0.13 -0.23 0.18 -0.18 9 6 -0.01 -0.06 0.17 0.00 0.18 0.02 0.12 0.01 0.07 10 1 0.18 -0.44 0.26 0.02 0.37 -0.01 0.25 -0.11 0.12 11 6 0.00 0.04 -0.06 0.00 -0.07 -0.09 -0.07 0.00 -0.03 12 1 0.01 0.10 0.18 0.06 -0.11 0.08 0.09 -0.18 0.06 13 1 0.09 -0.30 0.02 0.14 -0.37 -0.01 0.16 -0.02 0.04 14 1 -0.12 0.19 0.18 -0.05 0.09 0.07 0.00 0.26 0.05 15 6 0.04 0.04 0.00 0.03 -0.06 0.04 -0.07 -0.06 -0.01 16 1 -0.15 0.05 -0.12 0.17 -0.06 0.16 0.25 -0.08 0.17 17 1 0.04 -0.09 0.08 0.03 0.06 -0.04 -0.02 0.18 -0.19 18 1 0.07 -0.12 0.07 0.05 0.07 0.04 -0.10 0.24 -0.10 19 8 -0.01 0.02 0.04 0.00 0.01 0.03 -0.01 -0.01 -0.01 20 8 0.06 0.03 -0.03 -0.01 -0.04 0.01 -0.03 -0.01 0.01 21 8 0.00 -0.02 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 22 1 -0.01 0.02 0.00 -0.01 -0.02 0.01 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1190.6983 1246.0652 1274.6125 Red. masses -- 2.4145 2.7576 1.3764 Frc consts -- 2.0169 2.5227 1.3175 IR Inten -- 24.8433 20.2826 10.1098 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.01 0.02 0.04 0.00 -0.06 0.01 -0.03 -0.04 2 1 -0.13 0.07 -0.04 -0.12 -0.08 0.03 -0.02 -0.05 -0.01 3 1 -0.13 -0.19 0.10 -0.06 0.19 0.13 -0.01 0.16 0.08 4 1 -0.01 0.16 -0.16 0.10 0.29 0.02 0.07 0.20 0.06 5 6 -0.13 0.01 -0.05 -0.14 -0.01 0.26 -0.01 0.08 0.11 6 6 0.00 0.00 -0.03 0.10 -0.02 -0.11 -0.01 -0.01 -0.01 7 1 -0.13 0.03 -0.05 0.03 0.05 0.06 -0.44 0.10 -0.03 8 1 -0.08 0.08 -0.08 -0.47 0.14 -0.13 0.63 -0.14 -0.01 9 6 0.23 -0.05 -0.08 0.02 0.01 0.13 -0.05 0.00 -0.05 10 1 0.32 -0.25 -0.03 -0.15 0.15 0.08 0.04 -0.39 0.02 11 6 -0.12 0.01 0.08 -0.01 0.00 -0.07 0.02 0.00 0.06 12 1 0.09 -0.33 -0.13 0.04 -0.01 0.15 -0.04 0.02 -0.10 13 1 0.12 0.45 0.08 0.11 -0.21 0.00 -0.09 0.15 0.00 14 1 0.16 0.30 -0.12 -0.09 0.14 0.12 0.06 -0.13 -0.08 15 6 0.05 0.01 0.02 0.06 0.02 -0.07 0.01 -0.02 -0.04 16 1 -0.10 0.03 -0.05 -0.26 0.14 0.03 -0.02 0.04 0.11 17 1 0.01 -0.08 0.09 -0.27 -0.03 0.02 -0.08 0.04 -0.06 18 1 0.06 -0.10 0.06 0.16 -0.13 0.16 0.09 0.06 0.11 19 8 0.00 0.01 0.01 0.00 -0.04 -0.07 0.00 -0.02 -0.02 20 8 -0.10 -0.01 0.05 0.00 0.00 -0.02 0.02 0.01 -0.01 21 8 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.02 -0.02 0.00 -0.02 -0.04 0.00 0.01 -0.02 -0.01 34 35 36 A A A Frequencies -- 1332.4341 1378.2257 1385.0285 Red. masses -- 1.2533 1.3124 1.2372 Frc consts -- 1.3110 1.4688 1.3983 IR Inten -- 3.3465 0.7840 6.9253 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.01 -0.05 0.01 -0.03 -0.08 0.03 2 1 0.05 0.03 -0.03 0.05 0.18 -0.17 0.15 0.31 -0.28 3 1 0.05 0.06 -0.02 0.11 0.21 0.03 0.25 0.33 -0.02 4 1 0.01 0.07 0.02 0.01 0.22 -0.01 -0.02 0.41 -0.06 5 6 0.00 -0.03 0.07 0.00 0.00 -0.01 0.00 -0.03 -0.03 6 6 -0.10 0.03 -0.03 -0.01 0.03 0.01 0.01 -0.01 0.00 7 1 0.71 -0.16 0.02 -0.23 0.06 -0.07 0.09 -0.03 0.00 8 1 0.25 -0.05 -0.04 0.20 -0.08 0.04 -0.11 0.05 -0.02 9 6 -0.02 0.03 -0.03 0.01 -0.14 0.00 -0.01 0.05 0.00 10 1 0.55 0.04 0.07 0.16 0.65 -0.10 -0.06 -0.25 0.04 11 6 0.00 0.00 0.01 0.01 -0.01 -0.04 0.00 0.01 0.02 12 1 0.02 -0.04 -0.04 -0.09 0.20 0.13 0.06 -0.11 -0.06 13 1 0.00 -0.04 0.01 -0.01 0.11 -0.05 -0.01 -0.08 0.02 14 1 0.01 -0.03 -0.03 -0.05 0.20 0.14 0.00 -0.11 -0.06 15 6 0.00 0.01 -0.04 0.01 -0.01 0.01 0.05 -0.02 0.06 16 1 0.00 0.03 0.05 -0.07 0.00 -0.03 -0.23 -0.01 -0.20 17 1 -0.04 -0.05 0.01 -0.03 0.05 -0.03 -0.22 0.19 -0.07 18 1 0.07 -0.06 0.09 -0.02 0.04 -0.04 -0.15 0.05 -0.29 19 8 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.01 0.01 20 8 -0.02 -0.01 0.02 -0.03 0.00 0.01 0.01 0.00 0.00 21 8 0.00 -0.01 0.01 0.01 0.00 0.01 0.00 0.00 0.00 22 1 -0.01 0.17 0.01 -0.03 0.27 0.03 0.01 -0.10 -0.01 37 38 39 A A A Frequencies -- 1394.2273 1412.8356 1421.9181 Red. masses -- 1.2445 1.1990 1.3666 Frc consts -- 1.4253 1.4101 1.6280 IR Inten -- 15.7255 16.4355 10.0628 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.01 0.02 0.04 -0.02 0.00 0.02 -0.01 2 1 0.11 0.10 -0.10 -0.11 -0.15 0.14 0.00 -0.12 0.10 3 1 0.07 0.10 -0.01 -0.11 -0.14 0.01 -0.04 -0.12 -0.04 4 1 0.02 0.17 0.04 0.00 -0.24 0.01 0.00 -0.07 0.00 5 6 0.01 -0.01 0.01 0.01 0.01 0.02 0.00 0.01 0.01 6 6 -0.07 0.03 0.02 -0.03 0.01 -0.01 -0.02 0.02 0.00 7 1 0.20 -0.06 -0.07 0.08 -0.01 0.03 -0.06 0.03 0.01 8 1 0.22 -0.03 0.00 0.14 -0.06 0.01 0.15 -0.09 0.05 9 6 0.07 -0.04 0.02 -0.01 -0.02 -0.01 0.04 -0.08 0.00 10 1 -0.44 0.11 -0.09 0.16 0.13 0.00 -0.10 0.24 -0.08 11 6 -0.02 0.01 -0.01 0.01 -0.03 -0.01 -0.03 0.14 0.01 12 1 0.03 -0.03 0.08 -0.08 0.13 0.06 0.31 -0.40 -0.12 13 1 0.10 0.01 0.02 0.00 0.13 -0.03 0.04 -0.50 0.11 14 1 -0.01 0.02 -0.02 0.01 0.12 0.06 -0.10 -0.41 -0.19 15 6 -0.03 0.02 -0.04 0.06 -0.03 0.05 0.02 -0.02 0.01 16 1 0.16 0.01 0.11 -0.30 0.01 -0.17 -0.13 0.01 -0.04 17 1 0.15 -0.14 0.05 -0.29 0.24 -0.10 -0.09 0.08 -0.04 18 1 0.10 -0.06 0.20 -0.14 0.12 -0.31 -0.04 0.07 -0.10 19 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.01 20 8 0.01 0.02 0.02 0.01 0.02 0.03 -0.02 0.00 0.00 21 8 -0.01 0.02 -0.03 -0.01 0.02 -0.02 0.01 0.00 0.00 22 1 0.07 -0.65 -0.06 0.06 -0.54 -0.05 -0.01 0.09 0.01 40 41 42 A A A Frequencies -- 1427.7223 1471.7992 1483.4212 Red. masses -- 1.2430 1.0631 1.0668 Frc consts -- 1.4928 1.3569 1.3832 IR Inten -- 39.9573 0.4386 10.8120 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 -0.04 0.02 -0.01 -0.03 0.00 -0.01 2 1 -0.02 0.06 -0.05 0.48 -0.15 0.09 0.38 -0.08 0.04 3 1 0.06 0.06 -0.01 -0.04 -0.32 -0.17 -0.03 -0.22 -0.11 4 1 -0.03 0.07 -0.07 0.10 0.24 0.22 0.08 0.21 0.18 5 6 -0.01 0.00 -0.02 -0.01 0.01 -0.01 -0.02 0.01 -0.02 6 6 0.07 -0.01 -0.02 0.01 -0.02 0.04 0.01 0.02 -0.05 7 1 -0.24 0.08 0.05 -0.06 -0.11 -0.35 0.00 0.17 0.49 8 1 -0.24 0.01 0.01 0.03 0.32 -0.19 -0.10 -0.43 0.27 9 6 -0.08 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.02 10 1 0.62 0.12 0.09 0.06 0.02 0.01 0.02 -0.04 -0.01 11 6 0.02 0.04 0.01 0.01 0.00 -0.01 -0.01 -0.01 -0.01 12 1 0.08 -0.10 -0.09 0.03 -0.03 0.00 0.04 0.02 0.26 13 1 -0.13 -0.15 -0.01 -0.12 0.04 -0.04 0.17 0.18 0.02 14 1 -0.08 -0.14 0.03 -0.08 0.00 0.11 -0.06 -0.13 -0.01 15 6 -0.03 0.01 -0.02 0.02 0.01 -0.01 0.00 0.00 0.00 16 1 0.14 -0.01 0.08 0.01 0.08 0.21 0.05 -0.01 -0.01 17 1 0.15 -0.11 0.05 -0.21 -0.16 0.15 -0.05 0.00 0.01 18 1 0.06 -0.04 0.14 -0.08 -0.04 -0.17 -0.01 -0.07 -0.01 19 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.01 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.05 -0.50 -0.05 0.00 -0.01 0.00 0.00 0.01 0.00 43 44 45 A A A Frequencies -- 1490.2105 1492.5793 1496.7479 Red. masses -- 1.0506 1.0510 1.0478 Frc consts -- 1.3746 1.3795 1.3830 IR Inten -- 6.9750 1.7587 2.7304 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.03 0.00 0.00 -0.01 0.01 0.00 0.03 2 1 0.11 -0.14 0.13 0.00 0.03 -0.02 -0.27 0.00 0.03 3 1 0.22 -0.14 -0.27 -0.07 0.00 0.06 0.18 0.12 -0.08 4 1 -0.10 0.15 -0.21 0.03 -0.03 0.07 -0.15 -0.09 -0.31 5 6 -0.01 -0.01 0.00 -0.01 -0.01 0.01 0.02 0.00 -0.01 6 6 0.00 0.00 -0.01 0.01 -0.01 0.02 0.00 0.00 0.00 7 1 0.04 0.02 0.08 0.01 -0.07 -0.21 -0.01 0.01 0.04 8 1 -0.04 -0.06 0.04 0.01 0.19 -0.11 0.01 -0.03 0.02 9 6 0.01 0.00 0.01 -0.02 0.01 -0.02 0.00 0.00 -0.01 10 1 -0.05 -0.01 0.00 0.07 -0.05 0.00 -0.01 -0.03 -0.01 11 6 0.01 -0.01 0.01 -0.01 0.01 -0.03 -0.01 0.00 -0.02 12 1 -0.05 0.02 -0.17 0.19 -0.11 0.49 0.10 -0.04 0.30 13 1 -0.16 -0.05 -0.04 0.17 0.30 -0.01 0.14 0.18 0.00 14 1 0.03 0.15 0.06 -0.25 -0.33 0.11 -0.12 -0.19 0.04 15 6 0.00 -0.04 -0.01 -0.01 -0.02 0.01 0.02 0.00 -0.03 16 1 -0.40 0.12 0.09 -0.15 -0.04 -0.21 -0.07 0.18 0.44 17 1 0.34 -0.02 -0.06 0.28 0.18 -0.17 -0.21 -0.34 0.26 18 1 0.13 0.53 0.14 0.11 0.19 0.19 -0.10 0.12 -0.23 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.02 0.00 46 47 48 A A A Frequencies -- 1508.0233 1522.5363 3030.5947 Red. masses -- 1.0607 1.0589 1.0836 Frc consts -- 1.4212 1.4462 5.8635 IR Inten -- 2.0042 13.5737 15.3432 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.01 -0.01 -0.04 0.00 0.00 0.00 2 1 0.08 0.06 -0.07 0.01 0.21 -0.20 0.00 -0.01 -0.01 3 1 -0.12 0.00 0.10 -0.34 0.11 0.37 0.00 0.00 0.00 4 1 0.08 -0.01 0.17 0.19 -0.15 0.40 0.00 0.00 0.00 5 6 0.00 -0.01 -0.02 0.01 -0.02 -0.04 0.00 0.00 0.00 6 6 0.02 0.00 0.01 -0.01 0.01 -0.01 0.00 0.00 0.01 7 1 -0.04 -0.02 -0.09 0.06 0.02 0.11 0.01 0.04 -0.01 8 1 -0.05 0.09 -0.04 -0.05 -0.10 0.06 -0.02 -0.08 -0.12 9 6 -0.04 -0.01 0.00 0.02 0.01 0.00 0.01 -0.01 -0.08 10 1 0.10 0.04 0.02 -0.03 -0.02 -0.01 -0.17 0.15 0.95 11 6 -0.04 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.01 12 1 -0.19 0.25 0.06 0.08 -0.13 -0.11 0.02 0.01 0.00 13 1 0.52 -0.15 0.18 -0.26 0.01 -0.07 0.02 0.00 -0.07 14 1 0.33 -0.04 -0.47 -0.12 0.04 0.19 -0.03 0.01 -0.02 15 6 0.00 -0.01 -0.01 0.01 -0.02 -0.01 0.00 0.00 0.00 16 1 -0.16 0.09 0.14 -0.21 0.13 0.23 -0.01 -0.02 0.01 17 1 0.08 -0.10 0.05 0.06 -0.17 0.10 0.00 0.02 0.02 18 1 0.02 0.23 -0.02 0.00 0.28 -0.07 0.02 0.00 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 20 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.02 0.00 0.00 0.00 0.00 0.01 0.01 0.00 49 50 51 A A A Frequencies -- 3051.8516 3059.0866 3060.4142 Red. masses -- 1.0379 1.0539 1.0353 Frc consts -- 5.6958 5.8106 5.7131 IR Inten -- 12.0012 24.5075 3.7824 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.02 0.00 0.01 0.03 0.00 2 1 0.00 0.04 0.05 -0.01 -0.21 -0.27 -0.02 -0.28 -0.37 3 1 -0.03 0.02 -0.03 0.16 -0.08 0.16 0.23 -0.12 0.24 4 1 0.04 -0.01 -0.02 -0.23 0.03 0.10 -0.31 0.04 0.14 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 -0.02 0.00 -0.01 -0.06 0.00 0.00 0.01 7 1 -0.03 -0.13 0.03 -0.08 -0.32 0.08 0.01 0.05 -0.01 8 1 0.04 0.16 0.24 0.08 0.39 0.59 -0.01 -0.06 -0.10 9 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 10 1 -0.01 0.01 0.08 -0.02 0.01 0.09 0.00 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.01 0.01 0.01 -0.03 -0.01 12 1 -0.01 -0.01 0.00 -0.10 -0.07 0.02 0.28 0.19 -0.07 13 1 0.01 0.00 -0.03 0.05 -0.02 -0.19 -0.12 0.05 0.46 14 1 0.01 0.00 0.00 0.10 -0.04 0.08 -0.29 0.12 -0.23 15 6 0.03 -0.01 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 16 1 0.15 0.48 -0.15 -0.04 -0.14 0.04 0.02 0.08 -0.02 17 1 -0.07 -0.35 -0.47 0.02 0.08 0.11 -0.01 -0.05 -0.06 18 1 -0.43 0.03 0.25 0.13 -0.01 -0.07 -0.07 0.00 0.04 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3062.3652 3121.8813 3133.3840 Red. masses -- 1.0421 1.0989 1.1024 Frc consts -- 5.7578 6.3101 6.3773 IR Inten -- 27.4232 2.1885 18.4108 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.01 2 1 0.02 0.23 0.30 0.00 -0.01 -0.01 0.00 -0.03 -0.04 3 1 -0.18 0.10 -0.19 0.00 0.00 0.00 -0.03 0.02 -0.02 4 1 0.26 -0.03 -0.12 0.01 0.00 -0.01 0.05 0.00 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 -0.03 -0.02 -0.09 -0.01 0.00 -0.02 0.00 7 1 -0.05 -0.20 0.05 0.20 0.82 -0.24 0.05 0.18 -0.05 8 1 0.05 0.23 0.35 0.05 0.21 0.34 0.01 0.06 0.10 9 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.01 0.08 0.00 0.00 0.02 0.00 0.00 0.00 11 6 0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 12 1 0.25 0.17 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.11 0.05 0.42 0.01 0.00 -0.03 0.01 0.00 -0.04 14 1 -0.28 0.12 -0.22 -0.03 0.01 -0.03 -0.04 0.02 -0.03 15 6 -0.01 0.00 -0.01 0.00 0.02 0.01 -0.01 -0.08 -0.04 16 1 -0.04 -0.11 0.04 -0.05 -0.15 0.05 0.17 0.56 -0.20 17 1 0.01 0.07 0.09 -0.02 -0.09 -0.13 0.08 0.41 0.58 18 1 0.10 -0.01 -0.06 0.01 0.00 -0.01 -0.16 0.00 0.08 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3136.7927 3141.7575 3147.5056 Red. masses -- 1.1020 1.1037 1.1019 Frc consts -- 6.3888 6.4184 6.4317 IR Inten -- 17.7400 12.0070 15.6407 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.01 -0.02 0.00 -0.02 -0.08 2 1 0.00 -0.02 -0.03 0.01 0.10 0.13 0.03 0.43 0.53 3 1 -0.03 0.01 -0.03 0.04 -0.02 0.03 0.33 -0.19 0.33 4 1 0.00 0.00 0.00 -0.15 0.01 0.06 -0.38 0.03 0.16 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.04 -0.01 0.01 0.04 -0.01 0.01 0.02 -0.01 8 1 0.01 0.02 0.04 0.00 0.00 0.01 0.00 0.01 0.02 9 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.01 11 6 -0.01 0.02 -0.09 0.00 0.00 0.00 -0.02 0.00 0.00 12 1 -0.23 -0.16 0.04 0.00 0.00 0.00 0.13 0.09 -0.03 13 1 -0.19 0.09 0.67 0.00 0.00 -0.01 0.00 0.00 0.00 14 1 0.48 -0.20 0.36 -0.02 0.01 -0.01 0.11 -0.05 0.08 15 6 0.00 0.00 0.00 -0.07 -0.02 0.06 0.01 0.00 -0.02 16 1 0.01 0.04 -0.01 0.13 0.46 -0.14 -0.01 -0.06 0.02 17 1 0.00 0.02 0.02 -0.04 -0.14 -0.17 0.02 0.06 0.09 18 1 0.01 0.00 -0.01 0.69 -0.06 -0.39 -0.17 0.01 0.09 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3150.8210 3159.4047 3818.4607 Red. masses -- 1.1019 1.1036 1.0685 Frc consts -- 6.4450 6.4903 9.1790 IR Inten -- 29.4218 14.4003 30.7047 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.02 -0.09 0.02 -0.02 0.00 0.00 0.00 2 1 -0.01 -0.09 -0.11 -0.02 0.00 0.00 0.00 0.00 0.00 3 1 0.03 -0.02 0.04 0.44 -0.25 0.47 0.00 0.00 0.00 4 1 0.25 -0.02 -0.11 0.61 -0.06 -0.29 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 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 11 6 -0.08 -0.02 0.00 0.02 0.01 0.00 0.00 0.00 0.00 12 1 0.64 0.44 -0.15 -0.17 -0.12 0.04 0.00 0.00 0.00 13 1 0.02 -0.02 -0.14 -0.01 0.01 0.05 0.00 0.00 0.00 14 1 0.36 -0.16 0.30 -0.08 0.04 -0.07 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 0.03 -0.01 0.01 0.03 -0.01 0.00 0.00 0.00 17 1 0.00 -0.01 -0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 18 1 0.05 0.00 -0.03 0.06 -0.01 -0.03 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.06 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.39 0.00 -0.92 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 133.08647 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 766.844681725.353552076.91156 X 0.99970 -0.01281 0.02110 Y 0.01345 0.99944 -0.03061 Z -0.02069 0.03089 0.99931 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11295 0.05020 0.04170 Rotational constants (GHZ): 2.35346 1.04601 0.86895 Zero-point vibrational energy 495626.4 (Joules/Mol) 118.45756 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 84.70 108.90 229.17 266.13 299.13 (Kelvin) 319.46 354.93 384.47 402.86 427.55 503.02 554.61 564.86 593.82 670.70 743.85 788.55 1127.69 1242.30 1260.01 1308.53 1325.29 1363.39 1403.08 1438.56 1473.77 1519.40 1586.22 1652.05 1697.87 1713.15 1792.81 1833.88 1917.07 1982.96 1992.74 2005.98 2032.75 2045.82 2054.17 2117.59 2134.31 2144.08 2147.49 2153.48 2169.71 2190.59 4360.34 4390.93 4401.34 4403.25 4406.06 4491.69 4508.24 4513.14 4520.28 4528.55 4533.32 4545.67 5493.91 Zero-point correction= 0.188774 (Hartree/Particle) Thermal correction to Energy= 0.199957 Thermal correction to Enthalpy= 0.200901 Thermal correction to Gibbs Free Energy= 0.152071 Sum of electronic and zero-point Energies= -461.822466 Sum of electronic and thermal Energies= -461.811284 Sum of electronic and thermal Enthalpies= -461.810339 Sum of electronic and thermal Free Energies= -461.859170 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 125.475 41.066 102.772 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.398 Vibrational 123.697 35.104 31.427 Vibration 1 0.596 1.974 4.495 Vibration 2 0.599 1.965 4.000 Vibration 3 0.621 1.892 2.558 Vibration 4 0.631 1.860 2.278 Vibration 5 0.641 1.829 2.062 Vibration 6 0.648 1.808 1.942 Vibration 7 0.661 1.768 1.754 Vibration 8 0.672 1.733 1.614 Vibration 9 0.680 1.711 1.534 Vibration 10 0.691 1.679 1.433 Vibration 11 0.727 1.576 1.168 Vibration 12 0.754 1.501 1.018 Vibration 13 0.760 1.486 0.990 Vibration 14 0.777 1.443 0.917 Vibration 15 0.824 1.325 0.748 Vibration 16 0.872 1.212 0.617 Vibration 17 0.903 1.144 0.548 Q Log10(Q) Ln(Q) Total Bot 0.112863D-69 -69.947447 -161.059949 Total V=0 0.762855D+17 16.882442 38.873260 Vib (Bot) 0.157586D-83 -83.802481 -192.962344 Vib (Bot) 1 0.350829D+01 0.545095 1.255129 Vib (Bot) 2 0.272272D+01 0.435003 1.001631 Vib (Bot) 3 0.126952D+01 0.103640 0.238641 Vib (Bot) 4 0.108395D+01 0.035011 0.080616 Vib (Bot) 5 0.956106D+00 -0.019494 -0.044886 Vib (Bot) 6 0.890095D+00 -0.050564 -0.116427 Vib (Bot) 7 0.792395D+00 -0.101058 -0.232695 Vib (Bot) 8 0.724253D+00 -0.140110 -0.322615 Vib (Bot) 9 0.686641D+00 -0.163270 -0.375944 Vib (Bot) 10 0.640998D+00 -0.193143 -0.444729 Vib (Bot) 11 0.527848D+00 -0.277491 -0.638946 Vib (Bot) 12 0.467240D+00 -0.330460 -0.760913 Vib (Bot) 13 0.456440D+00 -0.340616 -0.784298 Vib (Bot) 14 0.427788D+00 -0.368771 -0.849127 Vib (Bot) 15 0.363008D+00 -0.440083 -1.013330 Vib (Bot) 16 0.313067D+00 -0.504362 -1.161337 Vib (Bot) 17 0.286869D+00 -0.542317 -1.248730 Vib (V=0) 0.106514D+04 3.027408 6.970865 Vib (V=0) 1 0.404374D+01 0.606783 1.397170 Vib (V=0) 2 0.326825D+01 0.514315 1.184254 Vib (V=0) 3 0.186444D+01 0.270548 0.622959 Vib (V=0) 4 0.169372D+01 0.228841 0.526925 Vib (V=0) 5 0.157895D+01 0.198369 0.456762 Vib (V=0) 6 0.152092D+01 0.182105 0.419313 Vib (V=0) 7 0.143696D+01 0.157444 0.362528 Vib (V=0) 8 0.138008D+01 0.139904 0.322142 Vib (V=0) 9 0.134940D+01 0.130140 0.299658 Vib (V=0) 10 0.131294D+01 0.118246 0.272272 Vib (V=0) 11 0.122707D+01 0.088868 0.204625 Vib (V=0) 12 0.118433D+01 0.073474 0.169180 Vib (V=0) 13 0.117701D+01 0.070779 0.162974 Vib (V=0) 14 0.115803D+01 0.063720 0.146720 Vib (V=0) 15 0.111788D+01 0.048395 0.111434 Vib (V=0) 16 0.108992D+01 0.037396 0.086109 Vib (V=0) 17 0.107645D+01 0.031994 0.073668 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.593401D+06 5.773348 13.293625 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013158 0.000006585 0.000009819 2 1 0.000003534 -0.000002322 0.000002751 3 1 0.000004868 0.000002061 0.000000825 4 1 0.000001918 -0.000001385 -0.000001749 5 6 0.000036214 -0.000015507 -0.000025763 6 6 -0.000024974 0.000005426 0.000017838 7 1 0.000008093 0.000000582 -0.000000192 8 1 0.000010325 0.000000284 -0.000002226 9 6 -0.000002659 -0.000012671 -0.000008504 10 1 -0.000004907 0.000003476 -0.000001306 11 6 -0.000007034 -0.000012184 0.000002559 12 1 0.000001591 -0.000003633 -0.000000451 13 1 0.000001556 -0.000000431 0.000002031 14 1 -0.000000450 0.000002613 0.000001018 15 6 -0.000017566 0.000008197 0.000001421 16 1 0.000001875 -0.000002165 -0.000001098 17 1 0.000003539 -0.000001491 0.000002805 18 1 0.000002054 -0.000001298 -0.000000407 19 8 -0.000003386 0.000007245 0.000005170 20 8 -0.000002015 0.000016837 -0.000001338 21 8 -0.000000735 0.000001092 -0.000002494 22 1 0.000001318 -0.000001312 -0.000000709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036214 RMS 0.000008757 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020312 RMS 0.000004787 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 --- 0.00172 0.00206 0.00257 0.00321 0.00610 Eigenvalues --- 0.00757 0.01437 0.03504 0.03766 0.03860 Eigenvalues --- 0.04277 0.04399 0.04454 0.04517 0.04536 Eigenvalues --- 0.04549 0.04607 0.04901 0.05540 0.05939 Eigenvalues --- 0.06886 0.07495 0.11168 0.11646 0.12271 Eigenvalues --- 0.12378 0.13115 0.13572 0.13935 0.14118 Eigenvalues --- 0.14316 0.14831 0.17749 0.18073 0.18252 Eigenvalues --- 0.19213 0.19695 0.22324 0.25529 0.26474 Eigenvalues --- 0.27394 0.28303 0.30147 0.31989 0.33043 Eigenvalues --- 0.33455 0.34060 0.34100 0.34221 0.34257 Eigenvalues --- 0.34355 0.34579 0.34742 0.34751 0.35023 Eigenvalues --- 0.35070 0.36113 0.38175 0.43090 0.52278 Angle between quadratic step and forces= 68.68 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00045224 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05981 0.00000 0.00000 -0.00001 -0.00001 2.05980 R2 2.05556 0.00000 0.00000 -0.00001 -0.00001 2.05554 R3 2.05531 0.00000 0.00000 0.00001 0.00001 2.05533 R4 2.93340 0.00000 0.00000 0.00000 0.00000 2.93340 R5 2.91423 0.00002 0.00000 0.00012 0.00012 2.91435 R6 2.89669 -0.00001 0.00000 -0.00002 -0.00002 2.89667 R7 2.58808 -0.00001 0.00000 -0.00007 -0.00007 2.58801 R8 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R9 2.06455 0.00000 0.00000 -0.00001 -0.00001 2.06454 R10 2.88537 0.00002 0.00000 0.00002 0.00002 2.88540 R11 2.06950 0.00000 0.00000 -0.00001 -0.00001 2.06949 R12 2.86808 -0.00001 0.00000 -0.00002 -0.00002 2.86806 R13 2.70109 -0.00001 0.00000 -0.00003 -0.00003 2.70106 R14 2.05650 0.00000 0.00000 0.00000 0.00000 2.05650 R15 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R16 2.05743 0.00000 0.00000 0.00000 0.00000 2.05743 R17 2.05900 0.00000 0.00000 0.00000 0.00000 2.05901 R18 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R19 2.05770 0.00000 0.00000 0.00001 0.00001 2.05771 R20 2.68499 0.00000 0.00000 0.00001 0.00001 2.68500 R21 1.81987 0.00000 0.00000 0.00000 0.00000 1.81987 A1 1.90708 0.00000 0.00000 0.00005 0.00005 1.90713 A2 1.90867 0.00000 0.00000 0.00000 0.00000 1.90867 A3 1.88493 0.00000 0.00000 -0.00003 -0.00003 1.88491 A4 1.89958 0.00000 0.00000 -0.00003 -0.00003 1.89955 A5 1.94284 0.00001 0.00000 0.00003 0.00003 1.94287 A6 1.92048 0.00000 0.00000 -0.00003 -0.00003 1.92045 A7 1.95892 0.00000 0.00000 -0.00008 -0.00008 1.95884 A8 1.90495 0.00000 0.00000 -0.00001 -0.00001 1.90493 A9 1.79378 0.00000 0.00000 0.00006 0.00006 1.79385 A10 1.92398 -0.00001 0.00000 -0.00009 -0.00009 1.92389 A11 1.94663 0.00000 0.00000 0.00007 0.00007 1.94670 A12 1.93191 0.00000 0.00000 0.00007 0.00007 1.93198 A13 1.86277 -0.00001 0.00000 -0.00005 -0.00005 1.86272 A14 1.90342 -0.00001 0.00000 -0.00013 -0.00013 1.90329 A15 2.01525 0.00001 0.00000 0.00006 0.00006 2.01530 A16 1.87147 0.00000 0.00000 0.00002 0.00002 1.87149 A17 1.88198 0.00000 0.00000 0.00005 0.00005 1.88203 A18 1.92280 0.00000 0.00000 0.00006 0.00006 1.92286 A19 1.90475 0.00000 0.00000 0.00005 0.00005 1.90479 A20 1.99092 0.00000 0.00000 -0.00003 -0.00003 1.99089 A21 1.94464 0.00001 0.00000 0.00002 0.00002 1.94466 A22 1.92613 0.00000 0.00000 -0.00002 -0.00002 1.92611 A23 1.88498 0.00000 0.00000 0.00004 0.00004 1.88502 A24 1.80845 -0.00001 0.00000 -0.00007 -0.00007 1.80838 A25 1.92550 -0.00001 0.00000 -0.00004 -0.00004 1.92546 A26 1.92064 0.00000 0.00000 0.00001 0.00001 1.92065 A27 1.93652 0.00000 0.00000 0.00002 0.00002 1.93654 A28 1.88872 0.00000 0.00000 0.00000 0.00000 1.88872 A29 1.89548 0.00000 0.00000 -0.00001 -0.00001 1.89547 A30 1.89596 0.00000 0.00000 0.00001 0.00001 1.89598 A31 1.92034 0.00000 0.00000 0.00000 0.00000 1.92034 A32 1.93013 0.00001 0.00000 0.00005 0.00005 1.93018 A33 1.92285 0.00000 0.00000 0.00002 0.00002 1.92287 A34 1.89077 0.00000 0.00000 -0.00001 -0.00001 1.89077 A35 1.89578 0.00000 0.00000 -0.00004 -0.00004 1.89574 A36 1.90328 0.00000 0.00000 -0.00002 -0.00002 1.90326 A37 1.90179 0.00000 0.00000 0.00001 0.00001 1.90179 A38 1.78003 0.00000 0.00000 0.00001 0.00001 1.78004 D1 0.98854 0.00000 0.00000 0.00007 0.00007 0.98862 D2 -1.14973 0.00001 0.00000 0.00026 0.00026 -1.14948 D3 3.08216 0.00000 0.00000 0.00015 0.00015 3.08231 D4 -1.10495 0.00000 0.00000 0.00001 0.00001 -1.10494 D5 3.03996 0.00000 0.00000 0.00019 0.00019 3.04015 D6 0.98866 0.00000 0.00000 0.00009 0.00009 0.98875 D7 3.07082 0.00000 0.00000 0.00005 0.00005 3.07086 D8 0.93254 0.00000 0.00000 0.00023 0.00023 0.93277 D9 -1.11875 0.00000 0.00000 0.00013 0.00013 -1.11863 D10 3.11351 0.00001 0.00000 0.00066 0.00066 3.11417 D11 -1.15325 0.00000 0.00000 0.00059 0.00059 -1.15266 D12 1.02228 0.00001 0.00000 0.00060 0.00060 1.02288 D13 -1.04221 0.00000 0.00000 0.00052 0.00052 -1.04169 D14 0.97421 0.00000 0.00000 0.00045 0.00045 0.97466 D15 -3.13344 0.00000 0.00000 0.00046 0.00046 -3.13298 D16 1.11128 0.00001 0.00000 0.00059 0.00059 1.11187 D17 3.12770 0.00000 0.00000 0.00051 0.00051 3.12822 D18 -0.97995 0.00000 0.00000 0.00053 0.00053 -0.97942 D19 -3.09331 0.00000 0.00000 0.00012 0.00012 -3.09319 D20 1.10176 0.00000 0.00000 0.00010 0.00010 1.10185 D21 -1.00357 0.00000 0.00000 0.00008 0.00008 -1.00349 D22 1.03078 0.00000 0.00000 0.00029 0.00029 1.03107 D23 -1.05734 0.00000 0.00000 0.00027 0.00027 -1.05707 D24 3.12052 0.00000 0.00000 0.00025 0.00025 3.12077 D25 -1.13126 0.00000 0.00000 0.00022 0.00022 -1.13104 D26 3.06381 0.00000 0.00000 0.00020 0.00020 3.06401 D27 0.95848 0.00000 0.00000 0.00018 0.00018 0.95866 D28 0.42935 0.00000 0.00000 0.00004 0.00004 0.42939 D29 -1.73379 0.00000 0.00000 0.00004 0.00004 -1.73374 D30 2.50935 0.00001 0.00000 0.00013 0.00013 2.50949 D31 -1.65133 0.00000 0.00000 0.00003 0.00003 -1.65129 D32 2.46872 0.00000 0.00000 0.00004 0.00004 2.46876 D33 0.42868 0.00001 0.00000 0.00013 0.00013 0.42880 D34 2.59478 0.00000 0.00000 -0.00005 -0.00005 2.59474 D35 0.43165 0.00000 0.00000 -0.00004 -0.00004 0.43160 D36 -1.60840 0.00000 0.00000 0.00005 0.00005 -1.60835 D37 1.00668 0.00000 0.00000 0.00024 0.00024 1.00692 D38 -1.07617 0.00000 0.00000 0.00026 0.00026 -1.07592 D39 3.10814 0.00000 0.00000 0.00022 0.00022 3.10836 D40 -1.14491 0.00000 0.00000 0.00021 0.00021 -1.14470 D41 3.05542 0.00000 0.00000 0.00022 0.00022 3.05565 D42 0.95655 0.00000 0.00000 0.00018 0.00018 0.95674 D43 3.12403 0.00000 0.00000 0.00021 0.00021 3.12424 D44 1.04118 0.00000 0.00000 0.00023 0.00023 1.04141 D45 -1.05769 0.00000 0.00000 0.00019 0.00019 -1.05750 D46 -1.10511 0.00000 0.00000 0.00002 0.00002 -1.10508 D47 0.98663 0.00001 0.00000 0.00012 0.00012 0.98675 D48 3.02991 0.00000 0.00000 0.00008 0.00008 3.02999 D49 -1.63750 0.00000 0.00000 0.00001 0.00001 -1.63749 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001510 0.001800 YES RMS Displacement 0.000452 0.001200 YES Predicted change in Energy=-1.782342D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.09 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0878 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0876 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5523 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5421 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5329 -DE/DX = 0.0 ! ! R7 R(5,19) 1.3696 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0893 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0925 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5269 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0951 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5177 -DE/DX = 0.0 ! ! R13 R(9,20) 1.4294 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0883 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0904 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0887 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0896 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0904 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0889 -DE/DX = 0.0 ! ! R20 R(20,21) 1.4208 -DE/DX = 0.0 ! ! R21 R(21,22) 0.963 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.2675 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.3585 -DE/DX = 0.0 ! ! A3 A(2,1,5) 107.9988 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.8381 -DE/DX = 0.0 ! ! A5 A(3,1,5) 111.3165 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.0355 -DE/DX = 0.0 ! ! A7 A(1,5,6) 112.2379 -DE/DX = 0.0 ! ! A8 A(1,5,15) 109.1454 -DE/DX = 0.0 ! ! A9 A(1,5,19) 102.7762 -DE/DX = 0.0 ! ! A10 A(6,5,15) 110.236 -DE/DX = 0.0 ! ! A11 A(6,5,19) 111.5337 -DE/DX = 0.0 ! ! A12 A(15,5,19) 110.6904 -DE/DX = 0.0 ! ! A13 A(5,6,7) 106.7289 -DE/DX = 0.0 ! ! A14 A(5,6,8) 109.0582 -DE/DX = 0.0 ! ! A15 A(5,6,9) 115.4651 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.2275 -DE/DX = 0.0 ! ! A17 A(7,6,9) 107.8295 -DE/DX = 0.0 ! ! A18 A(8,6,9) 110.1683 -DE/DX = 0.0 ! ! A19 A(6,9,10) 109.1339 -DE/DX = 0.0 ! ! A20 A(6,9,11) 114.0713 -DE/DX = 0.0 ! ! A21 A(6,9,20) 111.4195 -DE/DX = 0.0 ! ! A22 A(10,9,11) 110.3591 -DE/DX = 0.0 ! ! A23 A(10,9,20) 108.0015 -DE/DX = 0.0 ! ! A24 A(11,9,20) 103.6163 -DE/DX = 0.0 ! ! A25 A(9,11,12) 110.3228 -DE/DX = 0.0 ! ! A26 A(9,11,13) 110.0447 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.9544 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.2157 -DE/DX = 0.0 ! ! A29 A(12,11,14) 108.6031 -DE/DX = 0.0 ! ! A30 A(13,11,14) 108.6307 -DE/DX = 0.0 ! ! A31 A(5,15,16) 110.0272 -DE/DX = 0.0 ! ! A32 A(5,15,17) 110.5884 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.1714 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.3333 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.6203 -DE/DX = 0.0 ! ! A36 A(17,15,18) 109.05 -DE/DX = 0.0 ! ! A37 A(9,20,21) 108.9645 -DE/DX = 0.0 ! ! A38 A(20,21,22) 101.9882 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 56.6393 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) -65.8748 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) 176.5945 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -63.309 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) 174.1769 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) 56.6463 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 175.9448 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) 53.4307 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) -64.0999 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) 178.3912 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) -66.0763 -DE/DX = 0.0 ! ! D12 D(1,5,6,9) 58.5725 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -59.7144 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 55.8181 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) -179.5331 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 63.6718 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 179.2043 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -56.1469 -DE/DX = 0.0 ! ! D19 D(1,5,15,16) -177.2335 -DE/DX = 0.0 ! ! D20 D(1,5,15,17) 63.126 -DE/DX = 0.0 ! ! D21 D(1,5,15,18) -57.5005 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 59.0594 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -60.581 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 178.7924 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -64.8163 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 175.5433 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) 54.9167 -DE/DX = 0.0 ! ! D28 D(5,6,9,10) 24.6 -DE/DX = 0.0 ! ! D29 D(5,6,9,11) -99.3387 -DE/DX = 0.0 ! ! D30 D(5,6,9,20) 143.7754 -DE/DX = 0.0 ! ! D31 D(7,6,9,10) -94.614 -DE/DX = 0.0 ! ! D32 D(7,6,9,11) 141.4472 -DE/DX = 0.0 ! ! D33 D(7,6,9,20) 24.5614 -DE/DX = 0.0 ! ! D34 D(8,6,9,10) 148.6702 -DE/DX = 0.0 ! ! D35 D(8,6,9,11) 24.7315 -DE/DX = 0.0 ! ! D36 D(8,6,9,20) -92.1544 -DE/DX = 0.0 ! ! D37 D(6,9,11,12) 57.6784 -DE/DX = 0.0 ! ! D38 D(6,9,11,13) -61.6602 -DE/DX = 0.0 ! ! D39 D(6,9,11,14) 178.0834 -DE/DX = 0.0 ! ! D40 D(10,9,11,12) -65.5985 -DE/DX = 0.0 ! ! D41 D(10,9,11,13) 175.0629 -DE/DX = 0.0 ! ! D42 D(10,9,11,14) 54.8065 -DE/DX = 0.0 ! ! D43 D(20,9,11,12) 178.994 -DE/DX = 0.0 ! ! D44 D(20,9,11,13) 59.6554 -DE/DX = 0.0 ! ! D45 D(20,9,11,14) -60.601 -DE/DX = 0.0 ! ! D46 D(6,9,20,21) -63.3179 -DE/DX = 0.0 ! ! D47 D(10,9,20,21) 56.5295 -DE/DX = 0.0 ! ! D48 D(11,9,20,21) 173.6009 -DE/DX = 0.0 ! ! 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KEKULE DREAMT ON A BUS OF THINGS FREUD WOULD THINK KEEN. MOST OF THE TIME THEY WERE HERPETOLOGICAL BITING THEIR TAILS IN THE SHAPE OF BENZENE. Job cpu time: 6 days 21 hours 22 minutes 49.0 seconds. File lengths (MBytes): RWF= 1241 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 5 02:39:24 2018.