Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9496752/Gau-49560.inp" -scrdir="/scratch/9496752/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 49571. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 3-Apr-2018 ****************************************** %mem=12gb %nprocshared=4 Will use up to 4 processors via shared memory. %chk=25-mhhp-r043-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; ---- M043 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 2.37652 1.95166 0.14786 6 2.3792 1.11308 -0.55579 1 1.89387 1.42946 -1.4838 1 3.41992 0.86305 -0.78174 6 1.67765 -0.10232 0.05615 6 0.25245 0.23579 0.55341 1 0.35345 1.00531 1.32968 1 -0.15436 -0.65653 1.04854 6 -0.74878 0.70994 -0.51016 1 -0.86278 -0.03012 -1.30983 1 -0.39718 1.63602 -0.98195 6 -2.13354 1.00247 0.05449 1 -2.09954 1.67726 0.9153 1 -2.81294 1.3972 -0.70532 6 1.68141 -1.28959 -0.91876 1 1.15389 -1.05655 -1.8494 1 1.1952 -2.16512 -0.4708 1 2.71177 -1.56004 -1.16818 8 2.47854 -0.43468 1.21061 1 2.09962 -1.21518 1.63845 8 -2.76224 -0.20374 0.60033 8 -3.15727 -1.02316 -0.36157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0947 estimate D2E/DX2 ! ! R2 R(2,3) 1.094 estimate D2E/DX2 ! ! R3 R(2,4) 1.0939 estimate D2E/DX2 ! ! R4 R(2,5) 1.531 estimate D2E/DX2 ! ! R5 R(5,6) 1.5469 estimate D2E/DX2 ! ! R6 R(5,15) 1.5363 estimate D2E/DX2 ! ! R7 R(5,19) 1.4438 estimate D2E/DX2 ! ! R8 R(6,7) 1.0977 estimate D2E/DX2 ! ! R9 R(6,8) 1.0986 estimate D2E/DX2 ! ! R10 R(6,9) 1.5357 estimate D2E/DX2 ! ! R11 R(9,10) 1.0955 estimate D2E/DX2 ! ! R12 R(9,11) 1.0972 estimate D2E/DX2 ! ! R13 R(9,12) 1.5238 estimate D2E/DX2 ! ! R14 R(12,13) 1.0943 estimate D2E/DX2 ! ! R15 R(12,14) 1.093 estimate D2E/DX2 ! ! R16 R(12,21) 1.4657 estimate D2E/DX2 ! ! R17 R(15,16) 1.0948 estimate D2E/DX2 ! ! R18 R(15,17) 1.0971 estimate D2E/DX2 ! ! R19 R(15,18) 1.0941 estimate D2E/DX2 ! ! R20 R(19,20) 0.9674 estimate D2E/DX2 ! ! R21 R(21,22) 1.3239 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.8223 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.0709 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.493 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.2369 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.4295 estimate D2E/DX2 ! ! A6 A(4,2,5) 109.6977 estimate D2E/DX2 ! ! A7 A(2,5,6) 112.1584 estimate D2E/DX2 ! ! A8 A(2,5,15) 111.0243 estimate D2E/DX2 ! ! A9 A(2,5,19) 104.3687 estimate D2E/DX2 ! ! A10 A(6,5,15) 112.0351 estimate D2E/DX2 ! ! A11 A(6,5,19) 107.7189 estimate D2E/DX2 ! ! A12 A(15,5,19) 109.157 estimate D2E/DX2 ! ! A13 A(5,6,7) 107.2047 estimate D2E/DX2 ! ! A14 A(5,6,8) 107.9708 estimate D2E/DX2 ! ! A15 A(5,6,9) 116.4578 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.5447 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.4686 estimate D2E/DX2 ! ! A18 A(8,6,9) 108.7525 estimate D2E/DX2 ! ! A19 A(6,9,10) 111.3948 estimate D2E/DX2 ! ! A20 A(6,9,11) 110.4547 estimate D2E/DX2 ! ! A21 A(6,9,12) 113.273 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.8376 estimate D2E/DX2 ! ! A23 A(10,9,12) 107.7947 estimate D2E/DX2 ! ! A24 A(11,9,12) 106.7694 estimate D2E/DX2 ! ! A25 A(9,12,13) 112.4349 estimate D2E/DX2 ! ! A26 A(9,12,14) 112.1231 estimate D2E/DX2 ! ! A27 A(9,12,21) 111.7049 estimate D2E/DX2 ! ! A28 A(13,12,14) 110.087 estimate D2E/DX2 ! ! A29 A(13,12,21) 103.171 estimate D2E/DX2 ! ! A30 A(14,12,21) 106.8257 estimate D2E/DX2 ! ! A31 A(5,15,16) 111.9476 estimate D2E/DX2 ! ! A32 A(5,15,17) 110.8893 estimate D2E/DX2 ! ! A33 A(5,15,18) 109.7562 estimate D2E/DX2 ! ! A34 A(16,15,17) 107.6621 estimate D2E/DX2 ! ! A35 A(16,15,18) 108.2151 estimate D2E/DX2 ! ! A36 A(17,15,18) 108.2509 estimate D2E/DX2 ! ! A37 A(5,19,20) 108.7884 estimate D2E/DX2 ! ! A38 A(12,21,22) 111.5174 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 54.1264 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -179.6805 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -62.2046 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -66.9849 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 59.2082 estimate D2E/DX2 ! ! D6 D(3,2,5,19) 176.6841 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 173.1739 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -60.6329 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 56.843 estimate D2E/DX2 ! ! D10 D(2,5,6,7) -61.0972 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -175.5427 estimate D2E/DX2 ! ! D12 D(2,5,6,9) 61.8466 estimate D2E/DX2 ! ! D13 D(15,5,6,7) 173.2602 estimate D2E/DX2 ! ! D14 D(15,5,6,8) 58.8147 estimate D2E/DX2 ! ! D15 D(15,5,6,9) -63.796 estimate D2E/DX2 ! ! D16 D(19,5,6,7) 53.1963 estimate D2E/DX2 ! ! D17 D(19,5,6,8) -61.2491 estimate D2E/DX2 ! ! D18 D(19,5,6,9) 176.1402 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -60.8258 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 178.915 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 59.3606 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 65.4357 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -54.8236 estimate D2E/DX2 ! ! D24 D(6,5,15,18) -174.3779 estimate D2E/DX2 ! ! D25 D(19,5,15,16) -175.343 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 64.3977 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -55.1566 estimate D2E/DX2 ! ! D28 D(2,5,19,20) -178.7195 estimate D2E/DX2 ! ! D29 D(6,5,19,20) 61.9013 estimate D2E/DX2 ! ! D30 D(15,5,19,20) -59.9653 estimate D2E/DX2 ! ! D31 D(5,6,9,10) 57.4117 estimate D2E/DX2 ! ! D32 D(5,6,9,11) -61.1539 estimate D2E/DX2 ! ! D33 D(5,6,9,12) 179.1345 estimate D2E/DX2 ! ! D34 D(7,6,9,10) 179.171 estimate D2E/DX2 ! ! D35 D(7,6,9,11) 60.6054 estimate D2E/DX2 ! ! D36 D(7,6,9,12) -59.1063 estimate D2E/DX2 ! ! D37 D(8,6,9,10) -64.7903 estimate D2E/DX2 ! ! D38 D(8,6,9,11) 176.6441 estimate D2E/DX2 ! ! D39 D(8,6,9,12) 56.9325 estimate D2E/DX2 ! ! D40 D(6,9,12,13) 51.7703 estimate D2E/DX2 ! ! D41 D(6,9,12,14) 176.4472 estimate D2E/DX2 ! ! D42 D(6,9,12,21) -63.6766 estimate D2E/DX2 ! ! D43 D(10,9,12,13) 175.4882 estimate D2E/DX2 ! ! D44 D(10,9,12,14) -59.8349 estimate D2E/DX2 ! ! D45 D(10,9,12,21) 60.0413 estimate D2E/DX2 ! ! D46 D(11,9,12,13) -70.0276 estimate D2E/DX2 ! ! D47 D(11,9,12,14) 54.6493 estimate D2E/DX2 ! ! D48 D(11,9,12,21) 174.5255 estimate D2E/DX2 ! ! D49 D(9,12,21,22) -73.0115 estimate D2E/DX2 ! ! D50 D(13,12,21,22) 165.991 estimate D2E/DX2 ! ! D51 D(14,12,21,22) 49.9338 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 120 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.376517 1.951656 0.147864 2 6 0 2.379201 1.113083 -0.555786 3 1 0 1.893865 1.429463 -1.483795 4 1 0 3.419923 0.863046 -0.781736 5 6 0 1.677652 -0.102320 0.056154 6 6 0 0.252454 0.235785 0.553412 7 1 0 0.353450 1.005314 1.329675 8 1 0 -0.154364 -0.656532 1.048539 9 6 0 -0.748784 0.709942 -0.510161 10 1 0 -0.862783 -0.030123 -1.309825 11 1 0 -0.397180 1.636024 -0.981951 12 6 0 -2.133541 1.002470 0.054493 13 1 0 -2.099539 1.677259 0.915303 14 1 0 -2.812940 1.397197 -0.705316 15 6 0 1.681405 -1.289588 -0.918755 16 1 0 1.153887 -1.056555 -1.849402 17 1 0 1.195201 -2.165123 -0.470803 18 1 0 2.711770 -1.560039 -1.168184 19 8 0 2.478542 -0.434681 1.210615 20 1 0 2.099618 -1.215178 1.638450 21 8 0 -2.762243 -0.203741 0.600330 22 8 0 -3.157267 -1.023159 -0.361566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.094685 0.000000 3 H 1.779873 1.094006 0.000000 4 H 1.771419 1.093926 1.772729 0.000000 5 C 2.171553 1.530962 2.182785 2.160902 0.000000 6 C 2.760494 2.554021 2.875641 3.494129 1.546858 7 H 2.526864 2.769521 3.235490 3.725796 2.145278 8 H 3.744225 3.482003 3.867730 4.293548 2.155983 9 C 3.426712 3.154187 2.906762 4.180348 2.620701 10 H 4.067600 3.519369 3.124062 4.406609 2.885294 11 H 3.011561 2.857162 2.354443 3.899725 2.899039 12 C 4.609804 4.555164 4.332280 5.617800 3.968092 13 H 4.549652 4.747790 4.665228 5.831582 4.262888 14 H 5.288270 5.202058 4.770858 6.256176 4.795186 15 C 3.482315 2.528140 2.785255 2.770388 1.536251 16 H 3.812247 2.807520 2.619451 3.155899 2.194547 17 H 4.327369 3.486504 3.799386 3.770395 2.183025 18 H 3.765153 2.762465 3.115397 2.553853 2.166414 19 O 2.614279 2.350663 3.328171 2.557295 1.443838 20 H 3.511034 3.211485 4.096935 3.452466 1.979942 21 O 5.590824 5.431858 5.356330 6.423964 4.474269 22 O 6.303317 5.937485 5.726141 6.855198 4.939522 6 7 8 9 10 6 C 0.000000 7 H 1.097706 0.000000 8 H 1.098581 1.760297 0.000000 9 C 1.535738 2.164985 2.156416 0.000000 10 H 2.187719 3.085176 2.540891 1.095516 0.000000 11 H 2.177162 2.510947 3.072078 1.097196 1.760776 12 C 2.555327 2.794856 2.767229 1.523797 2.131300 13 H 2.782208 2.576891 3.041059 2.189107 3.065275 14 H 3.511398 3.784281 3.789701 2.184295 2.491141 15 C 2.556548 3.476417 2.764246 3.173466 2.865673 16 H 2.873367 3.872794 3.204622 2.921341 2.326298 17 H 2.775274 3.741916 2.530923 3.470825 3.081798 18 H 3.498158 4.287424 3.734288 4.190614 3.890776 19 O 2.415969 2.569781 2.647202 3.832345 4.204847 20 H 2.587396 2.841660 2.395937 4.054135 4.344249 21 O 3.046930 3.420716 2.684575 2.474272 2.699404 22 O 3.748109 4.393192 3.337699 2.970944 2.673943 11 12 13 14 15 11 H 0.000000 12 C 2.119093 0.000000 13 H 2.549372 1.094299 0.000000 14 H 2.443248 1.093024 1.792702 0.000000 15 C 3.589389 4.555717 5.144073 5.240564 0.000000 16 H 3.226184 4.321063 5.069725 4.802661 1.094844 17 H 4.152790 4.624944 5.247904 5.367524 1.097095 18 H 4.462631 5.615909 6.161957 6.283463 1.094080 19 O 4.167126 4.967226 5.050379 5.918306 2.429097 20 H 4.607587 5.034533 5.149957 6.037464 2.592245 21 O 3.388491 1.465657 2.019046 2.066467 4.820030 22 O 3.882552 2.307443 3.168823 2.468775 4.877929 16 17 18 19 20 16 H 0.000000 17 H 1.769510 0.000000 18 H 1.773289 1.775514 0.000000 19 O 3.391923 2.732867 2.641876 0.000000 20 H 3.617275 2.483810 2.893243 0.967368 0.000000 21 O 4.697292 4.544855 5.910330 5.281251 5.073302 22 O 4.560792 4.501110 5.948485 5.880510 5.627768 21 22 21 O 0.000000 22 O 1.323909 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.376517 1.951656 0.147864 2 6 0 2.379201 1.113083 -0.555786 3 1 0 1.893865 1.429463 -1.483795 4 1 0 3.419923 0.863046 -0.781736 5 6 0 1.677652 -0.102320 0.056154 6 6 0 0.252454 0.235785 0.553412 7 1 0 0.353450 1.005314 1.329675 8 1 0 -0.154364 -0.656532 1.048539 9 6 0 -0.748784 0.709942 -0.510161 10 1 0 -0.862783 -0.030123 -1.309825 11 1 0 -0.397180 1.636024 -0.981951 12 6 0 -2.133541 1.002470 0.054493 13 1 0 -2.099539 1.677259 0.915303 14 1 0 -2.812940 1.397197 -0.705316 15 6 0 1.681405 -1.289588 -0.918755 16 1 0 1.153887 -1.056555 -1.849402 17 1 0 1.195201 -2.165123 -0.470803 18 1 0 2.711770 -1.560039 -1.168184 19 8 0 2.478542 -0.434681 1.210615 20 1 0 2.099618 -1.215178 1.638450 21 8 0 -2.762243 -0.203741 0.600330 22 8 0 -3.157267 -1.023159 -0.361566 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9948743 0.7264605 0.6964567 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 483.2108827242 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 = 483.1961556729 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.77D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.044470956 A.U. after 19 cycles NFock= 19 Conv=0.50D-08 -V/T= 2.0066 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.37568 -19.32781 -19.25231 -10.35929 -10.35444 Alpha occ. eigenvalues -- -10.30637 -10.29400 -10.28101 -10.27824 -1.29528 Alpha occ. eigenvalues -- -1.12368 -0.98976 -0.91170 -0.86232 -0.79515 Alpha occ. eigenvalues -- -0.78814 -0.71537 -0.66237 -0.61905 -0.60898 Alpha occ. eigenvalues -- -0.59445 -0.57863 -0.55299 -0.54373 -0.52237 Alpha occ. eigenvalues -- -0.50608 -0.48650 -0.47827 -0.46780 -0.46426 Alpha occ. eigenvalues -- -0.44382 -0.43493 -0.42923 -0.40552 -0.37486 Alpha occ. eigenvalues -- -0.37363 -0.36012 Alpha virt. eigenvalues -- 0.02741 0.03385 0.03645 0.04111 0.05075 Alpha virt. eigenvalues -- 0.05443 0.05667 0.06013 0.06296 0.07690 Alpha virt. eigenvalues -- 0.08025 0.08213 0.08696 0.09971 0.10477 Alpha virt. eigenvalues -- 0.10822 0.11148 0.11484 0.11938 0.12243 Alpha virt. eigenvalues -- 0.13079 0.13292 0.13684 0.14207 0.14373 Alpha virt. eigenvalues -- 0.14750 0.14910 0.15254 0.15493 0.16155 Alpha virt. eigenvalues -- 0.16957 0.17356 0.17639 0.18614 0.18922 Alpha virt. eigenvalues -- 0.19131 0.19345 0.20025 0.20912 0.21424 Alpha virt. eigenvalues -- 0.21841 0.22260 0.22796 0.23236 0.23977 Alpha virt. eigenvalues -- 0.24266 0.24900 0.25389 0.25708 0.26371 Alpha virt. eigenvalues -- 0.26730 0.26962 0.27207 0.27583 0.28376 Alpha virt. eigenvalues -- 0.28582 0.29064 0.29515 0.30036 0.30397 Alpha virt. eigenvalues -- 0.31131 0.31421 0.32023 0.32463 0.33136 Alpha virt. eigenvalues -- 0.33643 0.33984 0.34237 0.34860 0.35228 Alpha virt. eigenvalues -- 0.35379 0.36630 0.36848 0.37056 0.37432 Alpha virt. eigenvalues -- 0.37934 0.38095 0.38570 0.38992 0.39461 Alpha virt. eigenvalues -- 0.39931 0.40315 0.40824 0.41438 0.41958 Alpha virt. eigenvalues -- 0.42062 0.42735 0.42781 0.43457 0.43967 Alpha virt. eigenvalues -- 0.44028 0.44607 0.45014 0.46215 0.46346 Alpha virt. eigenvalues -- 0.46415 0.47440 0.48016 0.48196 0.48771 Alpha virt. eigenvalues -- 0.49007 0.49945 0.50090 0.51254 0.51595 Alpha virt. eigenvalues -- 0.51609 0.51882 0.52699 0.53066 0.53170 Alpha virt. eigenvalues -- 0.53777 0.54280 0.54516 0.54865 0.55747 Alpha virt. eigenvalues -- 0.56604 0.57037 0.57591 0.58369 0.58853 Alpha virt. eigenvalues -- 0.59041 0.59716 0.60251 0.60777 0.61283 Alpha virt. eigenvalues -- 0.61492 0.62346 0.62736 0.62904 0.63945 Alpha virt. eigenvalues -- 0.65805 0.66230 0.66823 0.67326 0.67800 Alpha virt. eigenvalues -- 0.68784 0.69113 0.70144 0.70912 0.71740 Alpha virt. eigenvalues -- 0.72272 0.72792 0.73033 0.73719 0.74988 Alpha virt. eigenvalues -- 0.75709 0.75802 0.76471 0.76916 0.77274 Alpha virt. eigenvalues -- 0.77989 0.79048 0.79498 0.79746 0.80207 Alpha virt. eigenvalues -- 0.80701 0.82107 0.82507 0.83536 0.83983 Alpha virt. eigenvalues -- 0.84117 0.84753 0.85273 0.85777 0.86307 Alpha virt. eigenvalues -- 0.86512 0.86859 0.87262 0.88450 0.88842 Alpha virt. eigenvalues -- 0.89195 0.89558 0.90103 0.90918 0.92076 Alpha virt. eigenvalues -- 0.92509 0.92768 0.93448 0.94353 0.94689 Alpha virt. eigenvalues -- 0.94736 0.95676 0.96272 0.96883 0.97030 Alpha virt. eigenvalues -- 0.97966 0.98882 0.99615 1.00572 1.00762 Alpha virt. eigenvalues -- 1.01372 1.02208 1.02354 1.03099 1.03466 Alpha virt. eigenvalues -- 1.04406 1.05571 1.05945 1.06174 1.06711 Alpha virt. eigenvalues -- 1.06983 1.07369 1.08032 1.09133 1.09649 Alpha virt. eigenvalues -- 1.10336 1.10778 1.11118 1.12009 1.12757 Alpha virt. eigenvalues -- 1.13066 1.13959 1.15105 1.16221 1.16366 Alpha virt. eigenvalues -- 1.17094 1.17295 1.18184 1.18413 1.19253 Alpha virt. eigenvalues -- 1.19710 1.20297 1.21037 1.22083 1.22506 Alpha virt. eigenvalues -- 1.23423 1.24636 1.25669 1.26227 1.26686 Alpha virt. eigenvalues -- 1.27052 1.28067 1.28345 1.29205 1.30147 Alpha virt. eigenvalues -- 1.31354 1.32362 1.32737 1.33287 1.34445 Alpha virt. eigenvalues -- 1.34955 1.35558 1.36602 1.37982 1.38479 Alpha virt. eigenvalues -- 1.39154 1.39728 1.40857 1.41191 1.41382 Alpha virt. eigenvalues -- 1.42001 1.43683 1.43970 1.44984 1.45260 Alpha virt. eigenvalues -- 1.45959 1.46390 1.46971 1.48327 1.49237 Alpha virt. eigenvalues -- 1.50372 1.51107 1.51652 1.52097 1.52782 Alpha virt. eigenvalues -- 1.53258 1.54426 1.54494 1.55139 1.55953 Alpha virt. eigenvalues -- 1.56253 1.56724 1.57432 1.58861 1.59299 Alpha virt. eigenvalues -- 1.60625 1.60988 1.61577 1.61894 1.62330 Alpha virt. eigenvalues -- 1.63169 1.63679 1.64021 1.64581 1.65201 Alpha virt. eigenvalues -- 1.66095 1.67021 1.68047 1.68372 1.69119 Alpha virt. eigenvalues -- 1.69970 1.70086 1.70969 1.71487 1.72199 Alpha virt. eigenvalues -- 1.72897 1.73776 1.75125 1.75138 1.75767 Alpha virt. eigenvalues -- 1.76410 1.76854 1.78664 1.79150 1.79751 Alpha virt. eigenvalues -- 1.80723 1.81270 1.82155 1.82599 1.83219 Alpha virt. eigenvalues -- 1.83686 1.84220 1.85476 1.87275 1.87592 Alpha virt. eigenvalues -- 1.89306 1.90321 1.90732 1.91675 1.92281 Alpha virt. eigenvalues -- 1.92878 1.93447 1.95485 1.95644 1.96181 Alpha virt. eigenvalues -- 1.96927 1.97589 1.99230 2.00029 2.00463 Alpha virt. eigenvalues -- 2.01803 2.02940 2.03058 2.03568 2.04930 Alpha virt. eigenvalues -- 2.06109 2.06192 2.07169 2.08418 2.09190 Alpha virt. eigenvalues -- 2.09860 2.11052 2.12862 2.13151 2.14462 Alpha virt. eigenvalues -- 2.15671 2.16182 2.16752 2.17007 2.18104 Alpha virt. eigenvalues -- 2.18969 2.19932 2.20870 2.21953 2.22601 Alpha virt. eigenvalues -- 2.23271 2.24095 2.25400 2.25458 2.27284 Alpha virt. eigenvalues -- 2.28194 2.28869 2.30182 2.32128 2.33378 Alpha virt. eigenvalues -- 2.34453 2.35225 2.35521 2.37853 2.39511 Alpha virt. eigenvalues -- 2.39652 2.41110 2.42579 2.44822 2.45801 Alpha virt. eigenvalues -- 2.46280 2.46685 2.47578 2.49261 2.50672 Alpha virt. eigenvalues -- 2.51957 2.54075 2.54760 2.56851 2.59335 Alpha virt. eigenvalues -- 2.61985 2.62856 2.64492 2.65630 2.66947 Alpha virt. eigenvalues -- 2.70124 2.71112 2.72344 2.73584 2.77080 Alpha virt. eigenvalues -- 2.78933 2.80524 2.82630 2.85013 2.86642 Alpha virt. eigenvalues -- 2.88381 2.89162 2.92553 2.93703 2.96111 Alpha virt. eigenvalues -- 2.96843 2.99291 3.00804 3.02860 3.04313 Alpha virt. eigenvalues -- 3.06904 3.08346 3.10932 3.13231 3.15786 Alpha virt. eigenvalues -- 3.19348 3.22211 3.25483 3.28760 3.29684 Alpha virt. eigenvalues -- 3.30135 3.31363 3.32136 3.32836 3.35003 Alpha virt. eigenvalues -- 3.36507 3.37196 3.39359 3.39670 3.42516 Alpha virt. eigenvalues -- 3.43434 3.44915 3.45907 3.48162 3.48621 Alpha virt. eigenvalues -- 3.50033 3.50649 3.50962 3.51927 3.52745 Alpha virt. eigenvalues -- 3.53029 3.54746 3.56354 3.57036 3.58559 Alpha virt. eigenvalues -- 3.59206 3.59521 3.60845 3.62293 3.63127 Alpha virt. eigenvalues -- 3.63376 3.65842 3.66174 3.67842 3.69050 Alpha virt. eigenvalues -- 3.70171 3.70881 3.71307 3.72158 3.73723 Alpha virt. eigenvalues -- 3.74832 3.76074 3.76716 3.77682 3.78784 Alpha virt. eigenvalues -- 3.79893 3.81228 3.81500 3.82507 3.83967 Alpha virt. eigenvalues -- 3.84650 3.85527 3.87003 3.88738 3.89339 Alpha virt. eigenvalues -- 3.90614 3.92164 3.92506 3.93542 3.94790 Alpha virt. eigenvalues -- 3.95169 3.96051 3.97594 4.00351 4.01047 Alpha virt. eigenvalues -- 4.02306 4.03909 4.04468 4.06143 4.06729 Alpha virt. eigenvalues -- 4.08133 4.08423 4.09528 4.11646 4.12517 Alpha virt. eigenvalues -- 4.13005 4.13667 4.15635 4.17697 4.18197 Alpha virt. eigenvalues -- 4.19199 4.20529 4.22560 4.24087 4.24856 Alpha virt. eigenvalues -- 4.25059 4.26661 4.28473 4.29257 4.30104 Alpha virt. eigenvalues -- 4.32156 4.33588 4.36186 4.36966 4.38341 Alpha virt. eigenvalues -- 4.41022 4.42435 4.44049 4.44853 4.45809 Alpha virt. eigenvalues -- 4.47354 4.47599 4.49451 4.50478 4.52066 Alpha virt. eigenvalues -- 4.53770 4.54468 4.54818 4.58260 4.58678 Alpha virt. eigenvalues -- 4.61202 4.62122 4.63313 4.63882 4.64970 Alpha virt. eigenvalues -- 4.65111 4.66561 4.67572 4.68804 4.69935 Alpha virt. eigenvalues -- 4.71594 4.72387 4.74613 4.76094 4.78198 Alpha virt. eigenvalues -- 4.80162 4.81930 4.83309 4.84123 4.87030 Alpha virt. eigenvalues -- 4.88378 4.89268 4.89596 4.90521 4.92810 Alpha virt. eigenvalues -- 4.96228 4.97334 4.98398 4.99342 5.01153 Alpha virt. eigenvalues -- 5.02632 5.03315 5.05332 5.07140 5.09414 Alpha virt. eigenvalues -- 5.09783 5.11811 5.12687 5.13108 5.15226 Alpha virt. eigenvalues -- 5.15906 5.17582 5.17942 5.18692 5.21713 Alpha virt. eigenvalues -- 5.23609 5.24527 5.26304 5.28846 5.29711 Alpha virt. eigenvalues -- 5.30394 5.30858 5.33734 5.33917 5.35694 Alpha virt. eigenvalues -- 5.36455 5.39172 5.39845 5.41436 5.42690 Alpha virt. eigenvalues -- 5.43381 5.47158 5.47985 5.50743 5.50890 Alpha virt. eigenvalues -- 5.53221 5.56456 5.59305 5.60327 5.61185 Alpha virt. eigenvalues -- 5.62474 5.66449 5.69853 5.70107 5.78056 Alpha virt. eigenvalues -- 5.80210 5.82273 5.84621 5.86108 5.87541 Alpha virt. eigenvalues -- 5.89382 5.89906 5.92134 5.93447 5.95250 Alpha virt. eigenvalues -- 5.95868 5.99122 6.03511 6.05171 6.09102 Alpha virt. eigenvalues -- 6.12083 6.15295 6.15907 6.20005 6.23692 Alpha virt. eigenvalues -- 6.24518 6.31232 6.36603 6.40834 6.46146 Alpha virt. eigenvalues -- 6.46564 6.52701 6.57440 6.58697 6.61248 Alpha virt. eigenvalues -- 6.63879 6.64960 6.65441 6.66132 6.67273 Alpha virt. eigenvalues -- 6.68017 6.72928 6.74657 6.75931 6.78159 Alpha virt. eigenvalues -- 6.79310 6.85623 6.90417 6.95340 7.03871 Alpha virt. eigenvalues -- 7.04053 7.08033 7.11982 7.15761 7.17891 Alpha virt. eigenvalues -- 7.21956 7.24388 7.29999 7.34087 7.40833 Alpha virt. eigenvalues -- 7.53149 7.63530 7.73462 7.87154 7.94029 Alpha virt. eigenvalues -- 8.21731 8.29492 13.03998 14.58336 16.31952 Alpha virt. eigenvalues -- 17.12420 17.29669 17.62303 17.86746 18.15918 Alpha virt. eigenvalues -- 19.35310 Beta occ. eigenvalues -- -19.36700 -19.31079 -19.25231 -10.35963 -10.35444 Beta occ. eigenvalues -- -10.30611 -10.29400 -10.28101 -10.27824 -1.26675 Beta occ. eigenvalues -- -1.12368 -0.96015 -0.90675 -0.85637 -0.79515 Beta occ. eigenvalues -- -0.78350 -0.70971 -0.66151 -0.60533 -0.60010 Beta occ. eigenvalues -- -0.58417 -0.56188 -0.54188 -0.53048 -0.52090 Beta occ. eigenvalues -- -0.50008 -0.47809 -0.46765 -0.46298 -0.45106 Beta occ. eigenvalues -- -0.44308 -0.43231 -0.42846 -0.40491 -0.36173 Beta occ. eigenvalues -- -0.35511 Beta virt. eigenvalues -- -0.03890 0.02781 0.03417 0.03643 0.04154 Beta virt. eigenvalues -- 0.05077 0.05501 0.05692 0.06042 0.06311 Beta virt. eigenvalues -- 0.07705 0.08072 0.08237 0.08701 0.09980 Beta virt. eigenvalues -- 0.10600 0.10847 0.11193 0.11541 0.11942 Beta virt. eigenvalues -- 0.12271 0.13128 0.13328 0.13739 0.14223 Beta virt. eigenvalues -- 0.14556 0.14814 0.14965 0.15314 0.15676 Beta virt. eigenvalues -- 0.16275 0.17035 0.17354 0.17673 0.18643 Beta virt. eigenvalues -- 0.18962 0.19245 0.19573 0.20201 0.20941 Beta virt. eigenvalues -- 0.21583 0.21937 0.22648 0.22868 0.23263 Beta virt. eigenvalues -- 0.24069 0.24455 0.25120 0.25422 0.25735 Beta virt. eigenvalues -- 0.26402 0.26911 0.27019 0.27450 0.27631 Beta virt. eigenvalues -- 0.28451 0.28713 0.29107 0.29608 0.30066 Beta virt. eigenvalues -- 0.30431 0.31245 0.31461 0.32051 0.32495 Beta virt. eigenvalues -- 0.33147 0.33683 0.34005 0.34243 0.34895 Beta virt. eigenvalues -- 0.35252 0.35434 0.36676 0.36890 0.37074 Beta virt. eigenvalues -- 0.37445 0.37956 0.38119 0.38605 0.39023 Beta virt. eigenvalues -- 0.39475 0.39955 0.40325 0.40850 0.41495 Beta virt. eigenvalues -- 0.41987 0.42104 0.42764 0.42830 0.43475 Beta virt. eigenvalues -- 0.44009 0.44044 0.44643 0.45030 0.46242 Beta virt. eigenvalues -- 0.46404 0.46438 0.47496 0.48046 0.48209 Beta virt. eigenvalues -- 0.48788 0.49033 0.49961 0.50104 0.51271 Beta virt. eigenvalues -- 0.51640 0.51654 0.51907 0.52735 0.53084 Beta virt. eigenvalues -- 0.53198 0.53798 0.54279 0.54544 0.54916 Beta virt. eigenvalues -- 0.55766 0.56630 0.57093 0.57626 0.58405 Beta virt. eigenvalues -- 0.58916 0.59160 0.59738 0.60284 0.60797 Beta virt. eigenvalues -- 0.61309 0.61542 0.62386 0.62769 0.62998 Beta virt. eigenvalues -- 0.64000 0.65808 0.66258 0.66851 0.67346 Beta virt. eigenvalues -- 0.67829 0.68834 0.69243 0.70230 0.71025 Beta virt. eigenvalues -- 0.71775 0.72314 0.72793 0.73056 0.73857 Beta virt. eigenvalues -- 0.75063 0.75775 0.75929 0.76565 0.77134 Beta virt. eigenvalues -- 0.77384 0.78049 0.79160 0.79536 0.79848 Beta virt. eigenvalues -- 0.80397 0.80785 0.82174 0.82629 0.83629 Beta virt. eigenvalues -- 0.84023 0.84148 0.84814 0.85359 0.85811 Beta virt. eigenvalues -- 0.86440 0.86578 0.86977 0.87317 0.88578 Beta virt. eigenvalues -- 0.88929 0.89260 0.89614 0.90137 0.90953 Beta virt. eigenvalues -- 0.92159 0.92557 0.92925 0.93515 0.94385 Beta virt. eigenvalues -- 0.94771 0.94839 0.95736 0.96436 0.96985 Beta virt. eigenvalues -- 0.97114 0.98186 0.99026 0.99636 1.00604 Beta virt. eigenvalues -- 1.00805 1.01426 1.02253 1.02467 1.03262 Beta virt. eigenvalues -- 1.03515 1.04442 1.05644 1.06038 1.06251 Beta virt. eigenvalues -- 1.06740 1.07068 1.07419 1.08072 1.09183 Beta virt. eigenvalues -- 1.09724 1.10377 1.10904 1.11206 1.12034 Beta virt. eigenvalues -- 1.12772 1.13092 1.13961 1.15214 1.16234 Beta virt. eigenvalues -- 1.16404 1.17149 1.17313 1.18216 1.18453 Beta virt. eigenvalues -- 1.19287 1.19810 1.20339 1.21147 1.22130 Beta virt. eigenvalues -- 1.22577 1.23459 1.24722 1.25707 1.26259 Beta virt. eigenvalues -- 1.26768 1.27123 1.28151 1.28397 1.29216 Beta virt. eigenvalues -- 1.30174 1.31364 1.32434 1.32751 1.33336 Beta virt. eigenvalues -- 1.34468 1.34967 1.35718 1.36659 1.38092 Beta virt. eigenvalues -- 1.38535 1.39186 1.39758 1.40927 1.41241 Beta virt. eigenvalues -- 1.41432 1.42042 1.43706 1.43987 1.45000 Beta virt. eigenvalues -- 1.45371 1.46115 1.46408 1.47054 1.48432 Beta virt. eigenvalues -- 1.49350 1.50415 1.51247 1.51775 1.52154 Beta virt. eigenvalues -- 1.52801 1.53300 1.54450 1.54596 1.55216 Beta virt. eigenvalues -- 1.55997 1.56279 1.56757 1.57579 1.58952 Beta virt. eigenvalues -- 1.59359 1.60637 1.61055 1.61674 1.61918 Beta virt. eigenvalues -- 1.62366 1.63179 1.63732 1.64162 1.64636 Beta virt. eigenvalues -- 1.65214 1.66174 1.67048 1.68099 1.68420 Beta virt. eigenvalues -- 1.69151 1.70014 1.70189 1.71010 1.71640 Beta virt. eigenvalues -- 1.72244 1.72959 1.73828 1.75154 1.75198 Beta virt. eigenvalues -- 1.75903 1.76471 1.76875 1.78701 1.79300 Beta virt. eigenvalues -- 1.79799 1.80774 1.81285 1.82184 1.82714 Beta virt. eigenvalues -- 1.83385 1.83860 1.84240 1.85545 1.87321 Beta virt. eigenvalues -- 1.87633 1.89388 1.90355 1.90859 1.91722 Beta virt. eigenvalues -- 1.92413 1.93204 1.93558 1.95523 1.95723 Beta virt. eigenvalues -- 1.96365 1.96969 1.97980 1.99426 2.00130 Beta virt. eigenvalues -- 2.00511 2.01948 2.02984 2.03174 2.04034 Beta virt. eigenvalues -- 2.05166 2.06266 2.06366 2.07279 2.08630 Beta virt. eigenvalues -- 2.09348 2.10297 2.11289 2.13286 2.13611 Beta virt. eigenvalues -- 2.14770 2.16018 2.16446 2.17082 2.17182 Beta virt. eigenvalues -- 2.18356 2.19136 2.20326 2.21071 2.22502 Beta virt. eigenvalues -- 2.22859 2.23568 2.24841 2.25548 2.26047 Beta virt. eigenvalues -- 2.27740 2.28500 2.29273 2.30251 2.32514 Beta virt. eigenvalues -- 2.33479 2.34505 2.35356 2.35888 2.38177 Beta virt. eigenvalues -- 2.39790 2.39971 2.41299 2.42793 2.44976 Beta virt. eigenvalues -- 2.45993 2.46469 2.47007 2.47879 2.49377 Beta virt. eigenvalues -- 2.50788 2.52229 2.54255 2.55147 2.57072 Beta virt. eigenvalues -- 2.59477 2.62316 2.63064 2.64566 2.66008 Beta virt. eigenvalues -- 2.67205 2.70355 2.71302 2.72656 2.73708 Beta virt. eigenvalues -- 2.77422 2.79037 2.80761 2.82890 2.85105 Beta virt. eigenvalues -- 2.86719 2.88611 2.89558 2.92692 2.94324 Beta virt. eigenvalues -- 2.96835 2.96931 2.99365 3.00977 3.03089 Beta virt. eigenvalues -- 3.04370 3.06937 3.08388 3.11028 3.13694 Beta virt. eigenvalues -- 3.15950 3.20308 3.22326 3.25616 3.29147 Beta virt. eigenvalues -- 3.30057 3.30293 3.31408 3.32337 3.33161 Beta virt. eigenvalues -- 3.35318 3.36570 3.37239 3.39426 3.39813 Beta virt. eigenvalues -- 3.42636 3.43494 3.45002 3.45998 3.48219 Beta virt. eigenvalues -- 3.48727 3.50131 3.50703 3.51020 3.51947 Beta virt. eigenvalues -- 3.52802 3.53075 3.54819 3.56366 3.57052 Beta virt. eigenvalues -- 3.58581 3.59272 3.59585 3.60878 3.62329 Beta virt. eigenvalues -- 3.63204 3.63412 3.65884 3.66214 3.67865 Beta virt. eigenvalues -- 3.69100 3.70201 3.70892 3.71361 3.72183 Beta virt. eigenvalues -- 3.73743 3.74928 3.76095 3.76747 3.77773 Beta virt. eigenvalues -- 3.78806 3.79952 3.81262 3.81539 3.82554 Beta virt. eigenvalues -- 3.83995 3.84676 3.85565 3.87031 3.88773 Beta virt. eigenvalues -- 3.89369 3.90642 3.92229 3.92541 3.93571 Beta virt. eigenvalues -- 3.94821 3.95268 3.96147 3.97674 4.00381 Beta virt. eigenvalues -- 4.01392 4.02340 4.04058 4.04530 4.06189 Beta virt. eigenvalues -- 4.06876 4.08237 4.08455 4.09586 4.11843 Beta virt. eigenvalues -- 4.12621 4.13117 4.13764 4.15761 4.17847 Beta virt. eigenvalues -- 4.18355 4.19411 4.20586 4.22855 4.24149 Beta virt. eigenvalues -- 4.24928 4.25086 4.26718 4.28629 4.29548 Beta virt. eigenvalues -- 4.30474 4.32469 4.33714 4.36309 4.37218 Beta virt. eigenvalues -- 4.39682 4.41313 4.42532 4.44500 4.44905 Beta virt. eigenvalues -- 4.45914 4.47570 4.48275 4.49484 4.50687 Beta virt. eigenvalues -- 4.52151 4.53863 4.54563 4.55098 4.58445 Beta virt. eigenvalues -- 4.58885 4.61355 4.62282 4.63901 4.64122 Beta virt. eigenvalues -- 4.65041 4.65424 4.66638 4.67705 4.68944 Beta virt. eigenvalues -- 4.70022 4.71714 4.72721 4.74721 4.76529 Beta virt. eigenvalues -- 4.78469 4.80198 4.82052 4.83336 4.84281 Beta virt. eigenvalues -- 4.87142 4.88434 4.89313 4.89810 4.90583 Beta virt. eigenvalues -- 4.92859 4.96326 4.97499 4.98443 4.99393 Beta virt. eigenvalues -- 5.01185 5.02705 5.03357 5.05458 5.07162 Beta virt. eigenvalues -- 5.09444 5.09827 5.11932 5.12762 5.13139 Beta virt. eigenvalues -- 5.15265 5.15926 5.17621 5.18025 5.18713 Beta virt. eigenvalues -- 5.21776 5.23697 5.24560 5.26362 5.28874 Beta virt. eigenvalues -- 5.29738 5.30416 5.30881 5.33769 5.33942 Beta virt. eigenvalues -- 5.35735 5.36478 5.39223 5.39879 5.41502 Beta virt. eigenvalues -- 5.42705 5.43392 5.47204 5.48028 5.50771 Beta virt. eigenvalues -- 5.50935 5.53350 5.56519 5.59318 5.60341 Beta virt. eigenvalues -- 5.61312 5.62521 5.66905 5.69981 5.70265 Beta virt. eigenvalues -- 5.78288 5.80284 5.82392 5.85201 5.86187 Beta virt. eigenvalues -- 5.87783 5.89526 5.90228 5.93384 5.94066 Beta virt. eigenvalues -- 5.95390 5.96345 5.99154 6.04442 6.05220 Beta virt. eigenvalues -- 6.09227 6.12324 6.15512 6.16962 6.23203 Beta virt. eigenvalues -- 6.24996 6.28550 6.32736 6.36892 6.42893 Beta virt. eigenvalues -- 6.46397 6.49167 6.53769 6.58658 6.59592 Beta virt. eigenvalues -- 6.61552 6.64242 6.65800 6.66239 6.67028 Beta virt. eigenvalues -- 6.67762 6.68115 6.73190 6.78003 6.78743 Beta virt. eigenvalues -- 6.81043 6.82185 6.87112 6.94277 6.98074 Beta virt. eigenvalues -- 7.03885 7.04068 7.12113 7.13928 7.15791 Beta virt. eigenvalues -- 7.18934 7.24113 7.25207 7.31470 7.34174 Beta virt. eigenvalues -- 7.43956 7.53155 7.63538 7.74482 7.88448 Beta virt. eigenvalues -- 7.94036 8.22733 8.29494 13.06959 14.59714 Beta virt. eigenvalues -- 16.31955 17.12421 17.29681 17.62303 17.86749 Beta virt. eigenvalues -- 18.15921 19.35313 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.399480 0.439635 -0.011910 0.004204 -0.052943 -0.035171 2 C 0.439635 6.614091 0.355192 0.498971 -0.510894 -0.089839 3 H -0.011910 0.355192 0.364302 0.000490 -0.057693 0.001491 4 H 0.004204 0.498971 0.000490 0.396245 -0.080636 0.005159 5 C -0.052943 -0.510894 -0.057693 -0.080636 5.939953 0.009823 6 C -0.035171 -0.089839 0.001491 0.005159 0.009823 5.958429 7 H -0.027696 -0.050494 0.011955 -0.006961 -0.182909 0.396515 8 H 0.001824 0.020761 0.003620 0.001387 -0.166771 0.398651 9 C 0.003733 0.005664 0.009238 0.001189 0.129767 -0.027578 10 H 0.002326 0.011388 0.002243 0.000323 -0.056425 -0.006382 11 H 0.003257 -0.000642 -0.031285 0.005578 0.056624 -0.007836 12 C -0.003345 -0.015800 0.002714 -0.001304 -0.053897 0.027845 13 H -0.000186 -0.001951 0.000049 -0.000167 -0.001594 -0.019394 14 H -0.000237 0.000252 0.000458 -0.000084 0.002948 0.003170 15 C 0.018773 -0.000828 -0.024067 -0.030612 -0.178847 -0.084450 16 H -0.002590 -0.013259 0.007415 -0.003098 -0.009327 -0.011820 17 H 0.001643 0.014166 -0.002527 -0.000013 -0.054266 -0.041980 18 H -0.000645 -0.035801 -0.003161 -0.014020 -0.089499 0.006325 19 O 0.023914 0.037572 0.004597 0.022267 -0.661161 0.119201 20 H -0.007774 -0.041310 0.000203 -0.003408 0.033097 -0.004311 21 O 0.000365 0.001137 -0.000304 0.000062 0.007274 0.007137 22 O -0.000074 -0.001898 -0.000370 -0.000020 0.002324 0.006251 7 8 9 10 11 12 1 H -0.027696 0.001824 0.003733 0.002326 0.003257 -0.003345 2 C -0.050494 0.020761 0.005664 0.011388 -0.000642 -0.015800 3 H 0.011955 0.003620 0.009238 0.002243 -0.031285 0.002714 4 H -0.006961 0.001387 0.001189 0.000323 0.005578 -0.001304 5 C -0.182909 -0.166771 0.129767 -0.056425 0.056624 -0.053897 6 C 0.396515 0.398651 -0.027578 -0.006382 -0.007836 0.027845 7 H 0.634704 0.013315 -0.062290 0.008319 -0.060030 0.033104 8 H 0.013315 0.548353 -0.033638 -0.013226 0.021250 -0.040608 9 C -0.062290 -0.033638 5.858445 0.391776 0.418291 -0.207663 10 H 0.008319 -0.013226 0.391776 0.491351 -0.072364 0.033069 11 H -0.060030 0.021250 0.418291 -0.072364 0.633937 -0.147695 12 C 0.033104 -0.040608 -0.207663 0.033069 -0.147695 5.978235 13 H -0.013215 -0.016240 -0.034356 0.003265 -0.012709 0.379501 14 H 0.008942 0.003973 -0.039043 -0.019208 -0.011622 0.371569 15 C 0.011131 -0.047378 -0.018140 0.000430 -0.006645 0.007790 16 H 0.008076 0.009400 -0.006200 -0.003774 -0.007405 0.007430 17 H -0.001887 -0.022224 0.009167 -0.001844 0.000930 0.002175 18 H 0.002489 -0.010294 0.001584 0.002458 -0.003467 0.000848 19 O 0.025448 0.055727 -0.013227 0.002608 0.002176 0.001468 20 H 0.017831 -0.022438 0.000912 0.001064 -0.000482 0.001587 21 O -0.019444 -0.025724 0.018720 -0.000524 0.004286 -0.059071 22 O -0.004488 0.008694 -0.014060 -0.022373 0.021230 -0.062127 13 14 15 16 17 18 1 H -0.000186 -0.000237 0.018773 -0.002590 0.001643 -0.000645 2 C -0.001951 0.000252 -0.000828 -0.013259 0.014166 -0.035801 3 H 0.000049 0.000458 -0.024067 0.007415 -0.002527 -0.003161 4 H -0.000167 -0.000084 -0.030612 -0.003098 -0.000013 -0.014020 5 C -0.001594 0.002948 -0.178847 -0.009327 -0.054266 -0.089499 6 C -0.019394 0.003170 -0.084450 -0.011820 -0.041980 0.006325 7 H -0.013215 0.008942 0.011131 0.008076 -0.001887 0.002489 8 H -0.016240 0.003973 -0.047378 0.009400 -0.022224 -0.010294 9 C -0.034356 -0.039043 -0.018140 -0.006200 0.009167 0.001584 10 H 0.003265 -0.019208 0.000430 -0.003774 -0.001844 0.002458 11 H -0.012709 -0.011622 -0.006645 -0.007405 0.000930 -0.003467 12 C 0.379501 0.371569 0.007790 0.007430 0.002175 0.000848 13 H 0.453010 -0.054511 0.001927 0.000823 0.000504 0.000069 14 H -0.054511 0.458644 0.001113 0.000432 0.000347 0.000063 15 C 0.001927 0.001113 6.467860 0.340240 0.423997 0.487758 16 H 0.000823 0.000432 0.340240 0.370527 -0.005564 -0.019052 17 H 0.000504 0.000347 0.423997 -0.005564 0.378903 0.000163 18 H 0.000069 0.000063 0.487758 -0.019052 0.000163 0.449208 19 O -0.001110 -0.000042 0.028598 -0.003229 0.008751 0.009326 20 H 0.000034 -0.000004 0.021824 -0.001846 0.007409 0.013975 21 O 0.082094 -0.069619 -0.003423 -0.002004 -0.001398 0.000176 22 O 0.000323 0.020502 0.000928 -0.000034 0.000132 -0.000513 19 20 21 22 1 H 0.023914 -0.007774 0.000365 -0.000074 2 C 0.037572 -0.041310 0.001137 -0.001898 3 H 0.004597 0.000203 -0.000304 -0.000370 4 H 0.022267 -0.003408 0.000062 -0.000020 5 C -0.661161 0.033097 0.007274 0.002324 6 C 0.119201 -0.004311 0.007137 0.006251 7 H 0.025448 0.017831 -0.019444 -0.004488 8 H 0.055727 -0.022438 -0.025724 0.008694 9 C -0.013227 0.000912 0.018720 -0.014060 10 H 0.002608 0.001064 -0.000524 -0.022373 11 H 0.002176 -0.000482 0.004286 0.021230 12 C 0.001468 0.001587 -0.059071 -0.062127 13 H -0.001110 0.000034 0.082094 0.000323 14 H -0.000042 -0.000004 -0.069619 0.020502 15 C 0.028598 0.021824 -0.003423 0.000928 16 H -0.003229 -0.001846 -0.002004 -0.000034 17 H 0.008751 0.007409 -0.001398 0.000132 18 H 0.009326 0.013975 0.000176 -0.000513 19 O 9.084336 0.153787 -0.000311 0.000190 20 H 0.153787 0.673606 -0.000606 0.000220 21 O -0.000311 -0.000606 8.497205 -0.243959 22 O 0.000190 0.000220 -0.243959 8.624995 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.007632 -0.000935 -0.000044 -0.004910 -0.005445 0.000625 2 C -0.000935 0.000686 -0.000866 -0.000381 0.001396 0.000278 3 H -0.000044 -0.000866 0.000716 0.000275 -0.000200 0.001806 4 H -0.004910 -0.000381 0.000275 0.005337 0.002933 -0.002713 5 C -0.005445 0.001396 -0.000200 0.002933 0.028335 -0.020037 6 C 0.000625 0.000278 0.001806 -0.002713 -0.020037 0.009275 7 H 0.003254 0.000602 -0.000253 -0.000756 -0.005971 0.010426 8 H -0.000356 0.000379 0.000121 0.000089 0.003410 -0.002956 9 C 0.003523 0.000877 0.000667 -0.000478 -0.002712 -0.002271 10 H 0.001150 0.001185 0.000228 -0.000345 -0.010613 0.011386 11 H -0.005850 -0.002057 -0.001523 0.001558 0.015666 -0.020267 12 C -0.000329 -0.000341 -0.000026 0.000190 0.000759 0.004732 13 H -0.000033 0.000082 -0.000012 0.000055 -0.000617 0.001303 14 H -0.000077 -0.000124 0.000014 0.000017 0.000237 -0.000592 15 C 0.001535 0.000506 -0.000622 0.000728 -0.009727 0.008331 16 H -0.000238 0.000233 -0.000122 0.001127 0.004756 0.000015 17 H -0.000340 0.000341 -0.000070 0.000643 0.014014 -0.005623 18 H 0.001765 -0.001618 0.000022 -0.003904 -0.018243 0.008254 19 O -0.000531 0.000116 -0.000005 0.000345 0.001524 -0.001113 20 H -0.000243 -0.000267 0.000039 0.000103 0.001244 -0.000280 21 O 0.000099 0.000940 0.000021 0.000008 -0.004032 -0.000956 22 O -0.000018 -0.000310 0.000047 -0.000025 0.002055 0.001245 7 8 9 10 11 12 1 H 0.003254 -0.000356 0.003523 0.001150 -0.005850 -0.000329 2 C 0.000602 0.000379 0.000877 0.001185 -0.002057 -0.000341 3 H -0.000253 0.000121 0.000667 0.000228 -0.001523 -0.000026 4 H -0.000756 0.000089 -0.000478 -0.000345 0.001558 0.000190 5 C -0.005971 0.003410 -0.002712 -0.010613 0.015666 0.000759 6 C 0.010426 -0.002956 -0.002271 0.011386 -0.020267 0.004732 7 H -0.001140 -0.001469 -0.000544 0.003376 -0.005658 0.000067 8 H -0.001469 -0.002128 0.001976 -0.002493 0.002401 0.002562 9 C -0.000544 0.001976 0.058242 -0.002410 -0.024217 -0.012777 10 H 0.003376 -0.002493 -0.002410 0.031792 -0.040987 -0.000067 11 H -0.005658 0.002401 -0.024217 -0.040987 0.090446 -0.010069 12 C 0.000067 0.002562 -0.012777 -0.000067 -0.010069 -0.027293 13 H -0.001823 0.001954 -0.000551 0.000613 -0.002255 0.009090 14 H -0.000637 -0.000278 0.000311 0.003207 -0.001919 0.012006 15 C -0.001234 -0.000126 -0.000404 0.001561 0.001312 -0.001568 16 H -0.000459 0.000317 0.000484 0.001217 -0.000032 -0.000132 17 H -0.001146 0.001025 0.000170 -0.002175 0.001793 0.000676 18 H 0.000993 -0.000418 -0.000331 0.001689 -0.001945 -0.000558 19 O -0.000209 -0.000157 0.000188 -0.000155 0.000539 -0.000098 20 H -0.000309 0.000322 -0.000045 -0.000224 0.000231 -0.000017 21 O 0.003110 -0.003745 0.002837 0.009609 -0.006472 -0.002500 22 O -0.000248 0.001238 0.003000 -0.012062 0.004023 0.008004 13 14 15 16 17 18 1 H -0.000033 -0.000077 0.001535 -0.000238 -0.000340 0.001765 2 C 0.000082 -0.000124 0.000506 0.000233 0.000341 -0.001618 3 H -0.000012 0.000014 -0.000622 -0.000122 -0.000070 0.000022 4 H 0.000055 0.000017 0.000728 0.001127 0.000643 -0.003904 5 C -0.000617 0.000237 -0.009727 0.004756 0.014014 -0.018243 6 C 0.001303 -0.000592 0.008331 0.000015 -0.005623 0.008254 7 H -0.001823 -0.000637 -0.001234 -0.000459 -0.001146 0.000993 8 H 0.001954 -0.000278 -0.000126 0.000317 0.001025 -0.000418 9 C -0.000551 0.000311 -0.000404 0.000484 0.000170 -0.000331 10 H 0.000613 0.003207 0.001561 0.001217 -0.002175 0.001689 11 H -0.002255 -0.001919 0.001312 -0.000032 0.001793 -0.001945 12 C 0.009090 0.012006 -0.001568 -0.000132 0.000676 -0.000558 13 H -0.001110 -0.000144 -0.000587 -0.000095 0.000020 -0.000097 14 H -0.000144 -0.004300 -0.000489 -0.000099 0.000005 -0.000071 15 C -0.000587 -0.000489 0.010750 -0.001913 -0.007432 -0.000498 16 H -0.000095 -0.000099 -0.001913 0.000320 0.001569 -0.006794 17 H 0.000020 0.000005 -0.007432 0.001569 0.008979 -0.013551 18 H -0.000097 -0.000071 -0.000498 -0.006794 -0.013551 0.036687 19 O -0.000035 -0.000010 0.000158 0.000083 0.000329 -0.000925 20 H 0.000020 0.000030 -0.000465 0.000018 0.000240 -0.000395 21 O -0.003684 -0.005401 0.000765 0.000408 -0.000382 0.000343 22 O 0.001778 -0.003298 0.001209 -0.000309 0.000911 -0.000341 19 20 21 22 1 H -0.000531 -0.000243 0.000099 -0.000018 2 C 0.000116 -0.000267 0.000940 -0.000310 3 H -0.000005 0.000039 0.000021 0.000047 4 H 0.000345 0.000103 0.000008 -0.000025 5 C 0.001524 0.001244 -0.004032 0.002055 6 C -0.001113 -0.000280 -0.000956 0.001245 7 H -0.000209 -0.000309 0.003110 -0.000248 8 H -0.000157 0.000322 -0.003745 0.001238 9 C 0.000188 -0.000045 0.002837 0.003000 10 H -0.000155 -0.000224 0.009609 -0.012062 11 H 0.000539 0.000231 -0.006472 0.004023 12 C -0.000098 -0.000017 -0.002500 0.008004 13 H -0.000035 0.000020 -0.003684 0.001778 14 H -0.000010 0.000030 -0.005401 -0.003298 15 C 0.000158 -0.000465 0.000765 0.001209 16 H 0.000083 0.000018 0.000408 -0.000309 17 H 0.000329 0.000240 -0.000382 0.000911 18 H -0.000925 -0.000395 0.000343 -0.000341 19 O 0.000138 -0.000076 -0.000037 0.000081 20 H -0.000076 0.000082 -0.000180 0.000100 21 O -0.000037 -0.000180 0.442610 -0.151287 22 O 0.000081 0.000100 -0.151287 0.857240 Mulliken charges and spin densities: 1 2 1 H 0.243419 0.000235 2 C -1.236112 0.000721 3 H 0.367349 0.000213 4 H 0.204448 -0.000103 5 C 1.975051 -0.001266 6 C -0.611235 0.000869 7 H 0.257587 -0.000028 8 H 0.311587 0.001667 9 C -0.392290 0.025536 10 H 0.245501 -0.004520 11 H 0.194622 -0.005282 12 C -0.255824 -0.017690 13 H 0.233833 0.003872 14 H 0.321957 -0.001613 15 C -1.417979 0.001791 16 H 0.344858 0.000354 17 H 0.283416 -0.000002 18 H 0.202011 0.000065 19 O -0.900886 0.000149 20 H 0.156628 -0.000073 21 O -0.192069 0.282073 22 O -0.335871 0.713033 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.420897 0.001066 5 C 1.975051 -0.001266 6 C -0.042062 0.002508 9 C 0.047834 0.015734 12 C 0.299966 -0.015431 15 C -0.587695 0.002208 19 O -0.744258 0.000076 21 O -0.192069 0.282073 22 O -0.335871 0.713033 Electronic spatial extent (au): = 1715.3992 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3490 Y= 1.6250 Z= -0.7492 Tot= 1.8231 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.4378 YY= -53.2633 ZZ= -56.2099 XY= -7.5616 XZ= -2.6986 YZ= -1.7966 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.1341 YY= 6.0404 ZZ= 3.0938 XY= -7.5616 XZ= -2.6986 YZ= -1.7966 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.9816 YYY= -4.3129 ZZZ= 6.5354 XYY= -0.6047 XXY= 16.3605 XXZ= -10.0450 XZZ= -5.8345 YZZ= -4.3590 YYZ= 7.0595 XYZ= -2.5905 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1676.0437 YYYY= -344.2050 ZZZZ= -248.9958 XXXY= -47.4536 XXXZ= -25.3687 YYYX= -7.6017 YYYZ= -6.6092 ZZZX= 11.1464 ZZZY= -10.3185 XXYY= -315.4558 XXZZ= -314.3067 YYZZ= -90.5387 XXYZ= -5.5227 YYXZ= 11.1793 ZZXY= -8.9907 N-N= 4.831961556729D+02 E-N=-2.046258920018D+03 KE= 4.590193416914D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.00498 -0.00178 -0.00166 2 C(13) 0.00007 0.08050 0.02872 0.02685 3 H(1) 0.00001 0.03580 0.01277 0.01194 4 H(1) 0.00001 0.04939 0.01762 0.01648 5 C(13) 0.00009 0.09825 0.03506 0.03277 6 C(13) -0.00010 -0.11346 -0.04049 -0.03785 7 H(1) 0.00007 0.29973 0.10695 0.09998 8 H(1) 0.00004 0.15934 0.05686 0.05315 9 C(13) 0.00524 5.89453 2.10331 1.96620 10 H(1) -0.00017 -0.77231 -0.27558 -0.25761 11 H(1) -0.00037 -1.66055 -0.59252 -0.55390 12 C(13) -0.01046 -11.76205 -4.19699 -3.92340 13 H(1) 0.00014 0.62680 0.22366 0.20908 14 H(1) 0.00324 14.46687 5.16214 4.82563 15 C(13) 0.00000 0.00040 0.00014 0.00013 16 H(1) 0.00000 0.01149 0.00410 0.00383 17 H(1) 0.00000 0.02102 0.00750 0.00701 18 H(1) 0.00000 -0.00681 -0.00243 -0.00227 19 O(17) -0.00003 0.01578 0.00563 0.00526 20 H(1) 0.00000 -0.00210 -0.00075 -0.00070 21 O(17) 0.04058 -24.59835 -8.77730 -8.20513 22 O(17) 0.03836 -23.25172 -8.29679 -7.75594 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000967 -0.000286 -0.000681 2 Atom 0.001419 -0.000618 -0.000801 3 Atom 0.001168 -0.000498 -0.000670 4 Atom 0.000906 -0.000422 -0.000483 5 Atom 0.002696 -0.001322 -0.001374 6 Atom 0.006033 -0.002402 -0.003631 7 Atom 0.002780 -0.001233 -0.001547 8 Atom 0.008700 -0.005053 -0.003647 9 Atom 0.013447 -0.009259 -0.004188 10 Atom 0.006396 -0.004381 -0.002015 11 Atom 0.000833 0.001507 -0.002340 12 Atom -0.003632 0.010218 -0.006586 13 Atom -0.004316 0.011819 -0.007502 14 Atom -0.009877 0.014739 -0.004863 15 Atom 0.002368 -0.001267 -0.001100 16 Atom 0.002307 -0.001467 -0.000840 17 Atom 0.002722 -0.001118 -0.001604 18 Atom 0.001317 -0.000673 -0.000644 19 Atom 0.001670 -0.000900 -0.000770 20 Atom 0.001561 -0.000895 -0.000666 21 Atom 1.100048 -0.268521 -0.831528 22 Atom 2.120406 -0.601043 -1.519363 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000826 0.000047 0.000038 2 Atom 0.000733 -0.000166 -0.000057 3 Atom 0.000909 -0.000621 -0.000277 4 Atom 0.000339 -0.000171 -0.000033 5 Atom 0.000487 0.000066 0.000008 6 Atom 0.002828 0.000971 0.000291 7 Atom 0.002553 0.001891 0.000947 8 Atom -0.000443 0.004325 0.000067 9 Atom -0.000049 -0.018169 0.003417 10 Atom 0.006541 -0.007583 -0.001700 11 Atom 0.004043 -0.002385 -0.002073 12 Atom 0.011879 -0.004016 -0.002600 13 Atom 0.007083 0.002174 0.004335 14 Atom 0.003677 -0.001225 -0.008299 15 Atom -0.000457 -0.000677 0.000059 16 Atom -0.000262 -0.001648 0.000173 17 Atom -0.001413 -0.000374 0.000180 18 Atom -0.000293 -0.000392 0.000067 19 Atom 0.000088 0.000641 0.000006 20 Atom -0.000273 0.000818 -0.000079 21 Atom -0.963968 0.015816 -0.047822 22 Atom -1.837148 0.013607 -0.025931 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0007 -0.376 -0.134 -0.125 -0.3656 0.7697 -0.5234 1 H(1) Bbb -0.0007 -0.360 -0.128 -0.120 -0.2546 0.4582 0.8516 Bcc 0.0014 0.736 0.263 0.245 0.8953 0.4446 0.0285 Baa -0.0009 -0.115 -0.041 -0.038 -0.3004 0.9503 0.0818 2 C(13) Bbb -0.0008 -0.109 -0.039 -0.036 0.0924 -0.0564 0.9941 Bcc 0.0017 0.224 0.080 0.075 0.9493 0.3062 -0.0708 Baa -0.0009 -0.479 -0.171 -0.160 -0.3767 0.9214 0.0950 3 H(1) Bbb -0.0009 -0.459 -0.164 -0.153 0.2852 0.0178 0.9583 Bcc 0.0018 0.938 0.335 0.313 0.8813 0.3881 -0.2696 Baa -0.0005 -0.273 -0.097 -0.091 0.2456 -0.6771 0.6937 4 H(1) Bbb -0.0005 -0.264 -0.094 -0.088 -0.0822 0.6985 0.7109 Bcc 0.0010 0.538 0.192 0.179 0.9659 0.2316 -0.1158 Baa -0.0014 -0.185 -0.066 -0.062 -0.1196 0.9901 0.0731 5 C(13) Bbb -0.0014 -0.184 -0.066 -0.062 -0.0074 -0.0746 0.9972 Bcc 0.0028 0.370 0.132 0.123 0.9928 0.1187 0.0162 Baa -0.0037 -0.500 -0.178 -0.167 -0.0938 -0.0183 0.9954 6 C(13) Bbb -0.0033 -0.438 -0.156 -0.146 -0.2901 0.9569 -0.0098 Bcc 0.0070 0.938 0.335 0.313 0.9524 0.2897 0.0950 Baa -0.0025 -1.321 -0.471 -0.441 -0.4035 0.9089 -0.1055 7 H(1) Bbb -0.0023 -1.204 -0.430 -0.402 -0.3339 -0.0389 0.9418 Bcc 0.0047 2.525 0.901 0.842 0.8519 0.4153 0.3192 Baa -0.0052 -2.794 -0.997 -0.932 0.2170 0.7523 -0.6221 8 H(1) Bbb -0.0048 -2.581 -0.921 -0.861 -0.2094 0.6583 0.7230 Bcc 0.0101 5.375 1.918 1.793 0.9534 -0.0266 0.3004 Baa -0.0167 -2.239 -0.799 -0.747 0.4805 -0.3639 0.7979 9 C(13) Bbb -0.0082 -1.106 -0.395 -0.369 0.2375 0.9299 0.2810 Bcc 0.0249 3.345 1.194 1.116 0.8442 -0.0545 -0.5332 Baa -0.0084 -4.473 -1.596 -1.492 -0.5468 0.6961 -0.4653 10 H(1) Bbb -0.0049 -2.611 -0.932 -0.871 0.1493 0.6279 0.7639 Bcc 0.0133 7.084 2.528 2.363 0.8238 0.3482 -0.4473 Baa -0.0036 -1.933 -0.690 -0.645 0.5088 -0.0539 0.8592 11 H(1) Bbb -0.0027 -1.462 -0.522 -0.488 -0.5687 0.7282 0.3825 Bcc 0.0064 3.394 1.211 1.132 0.6463 0.6832 -0.3399 Baa -0.0116 -1.551 -0.553 -0.517 0.8059 -0.3860 0.4489 12 C(13) Bbb -0.0062 -0.836 -0.298 -0.279 -0.3136 0.3650 0.8766 Bcc 0.0178 2.387 0.852 0.796 0.5022 0.8472 -0.1731 Baa -0.0087 -4.621 -1.649 -1.541 -0.3343 -0.0831 0.9388 13 H(1) Bbb -0.0068 -3.649 -1.302 -1.217 0.8754 -0.3966 0.2766 Bcc 0.0155 8.270 2.951 2.758 0.3493 0.9142 0.2053 Baa -0.0104 -5.557 -1.983 -1.853 0.9897 -0.1433 0.0043 14 H(1) Bbb -0.0079 -4.215 -1.504 -1.406 0.0447 0.3374 0.9403 Bcc 0.0183 9.771 3.487 3.259 0.1362 0.9304 -0.3404 Baa -0.0013 -0.178 -0.064 -0.060 0.1603 0.9608 0.2263 15 C(13) Bbb -0.0012 -0.164 -0.058 -0.055 0.1486 -0.2501 0.9567 Bcc 0.0026 0.342 0.122 0.114 0.9758 -0.1197 -0.1829 Baa -0.0016 -0.842 -0.301 -0.281 0.3033 -0.5212 0.7977 16 H(1) Bbb -0.0015 -0.776 -0.277 -0.259 0.2595 0.8507 0.4571 Bcc 0.0030 1.618 0.577 0.540 0.9169 -0.0684 -0.3933 Baa -0.0017 -0.892 -0.318 -0.298 -0.0924 -0.5135 0.8531 17 H(1) Bbb -0.0015 -0.827 -0.295 -0.276 0.3096 0.7995 0.5147 Bcc 0.0032 1.719 0.613 0.573 0.9464 -0.3117 -0.0851 Baa -0.0007 -0.388 -0.139 -0.130 0.0542 -0.6439 0.7632 18 H(1) Bbb -0.0007 -0.377 -0.135 -0.126 0.2286 0.7520 0.6182 Bcc 0.0014 0.766 0.273 0.255 0.9720 -0.1410 -0.1879 Baa -0.0009 0.068 0.024 0.023 -0.2293 0.4318 0.8723 19 O(17) Bbb -0.0009 0.065 0.023 0.022 0.0756 0.9014 -0.4263 Bcc 0.0018 -0.132 -0.047 -0.044 0.9704 0.0318 0.2393 Baa -0.0009 -0.502 -0.179 -0.167 -0.3162 -0.5206 0.7931 20 H(1) Bbb -0.0009 -0.490 -0.175 -0.163 -0.0798 0.8476 0.5245 Bcc 0.0019 0.992 0.354 0.331 0.9453 -0.1025 0.3095 Baa -0.8474 61.316 21.879 20.453 0.1710 0.3606 0.9169 21 O(17) Bbb -0.7511 54.347 19.392 18.128 0.4262 0.8120 -0.3988 Bcc 1.5984 -115.663 -41.271 -38.581 0.8883 -0.4590 0.0148 Baa -1.5404 111.462 39.772 37.180 0.3458 0.6938 0.6317 22 O(17) Bbb -1.5056 108.945 38.874 36.340 -0.2878 -0.5623 0.7752 Bcc 3.0460 -220.406 -78.646 -73.520 0.8931 -0.4499 0.0052 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000465602 -0.002570528 -0.001728390 2 6 -0.001131370 -0.001457513 0.000621224 3 1 0.000863103 -0.001205666 0.002486295 4 1 -0.003085219 0.000231824 0.000615107 5 6 0.002054681 -0.001116557 0.003495638 6 6 0.000039884 0.000226118 -0.001031712 7 1 -0.000221157 -0.001964395 -0.002477569 8 1 0.001257958 0.002166956 -0.001617387 9 6 0.000032001 0.000202076 0.000725784 10 1 0.000588091 0.001667439 0.002466421 11 1 -0.000733172 -0.002742724 0.001595373 12 6 -0.001116240 -0.006285855 0.001617808 13 1 0.000407797 -0.001866015 -0.002517142 14 1 0.002320986 -0.001043045 0.001922267 15 6 -0.000359066 0.001250749 0.000974256 16 1 0.001381802 0.000062359 0.002797103 17 1 0.001178551 0.002922220 -0.000743553 18 1 -0.002767467 0.001232445 0.000915386 19 8 -0.007774822 -0.004573293 -0.003038144 20 1 0.002697351 0.006963220 -0.004550349 21 8 -0.002160189 -0.005704783 -0.016629166 22 8 0.006992100 0.013604969 0.014100750 ------------------------------------------------------------------- Cartesian Forces: Max 0.016629166 RMS 0.004082640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020751490 RMS 0.003145736 Search for a local minimum. Step number 1 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00286 0.00293 0.00356 0.00451 Eigenvalues --- 0.00823 0.01112 0.03121 0.03491 0.03975 Eigenvalues --- 0.04686 0.04789 0.04911 0.05359 0.05398 Eigenvalues --- 0.05498 0.05589 0.05701 0.06041 0.06745 Eigenvalues --- 0.08459 0.08908 0.11765 0.12266 0.12618 Eigenvalues --- 0.13829 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16247 0.16673 Eigenvalues --- 0.21928 0.21992 0.22071 0.25000 0.27920 Eigenvalues --- 0.28854 0.28900 0.29335 0.30004 0.33839 Eigenvalues --- 0.33937 0.33994 0.34005 0.34183 0.34259 Eigenvalues --- 0.34277 0.34321 0.34345 0.34354 0.34363 Eigenvalues --- 0.34465 0.36265 0.39064 0.53918 0.60968 RFO step: Lambda=-2.78223780D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03310123 RMS(Int)= 0.00018334 Iteration 2 RMS(Cart)= 0.00022691 RMS(Int)= 0.00001300 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00001300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06865 -0.00308 0.00000 -0.00891 -0.00891 2.05975 R2 2.06737 -0.00284 0.00000 -0.00820 -0.00820 2.05917 R3 2.06722 -0.00311 0.00000 -0.00899 -0.00899 2.05823 R4 2.89310 -0.00652 0.00000 -0.02202 -0.02202 2.87108 R5 2.92314 -0.00780 0.00000 -0.02766 -0.02766 2.89548 R6 2.90309 -0.00673 0.00000 -0.02310 -0.02310 2.87999 R7 2.72846 -0.00943 0.00000 -0.02398 -0.02398 2.70448 R8 2.07436 -0.00315 0.00000 -0.00921 -0.00921 2.06516 R9 2.07602 -0.00295 0.00000 -0.00866 -0.00866 2.06736 R10 2.90212 -0.00707 0.00000 -0.02422 -0.02422 2.87790 R11 2.07022 -0.00299 0.00000 -0.00867 -0.00867 2.06155 R12 2.07340 -0.00324 0.00000 -0.00944 -0.00944 2.06396 R13 2.87956 -0.00666 0.00000 -0.02201 -0.02201 2.85755 R14 2.06793 -0.00312 0.00000 -0.00901 -0.00901 2.05891 R15 2.06552 -0.00316 0.00000 -0.00908 -0.00908 2.05644 R16 2.76969 -0.00952 0.00000 -0.02605 -0.02605 2.74364 R17 2.06896 -0.00303 0.00000 -0.00877 -0.00877 2.06018 R18 2.07321 -0.00316 0.00000 -0.00921 -0.00921 2.06400 R19 2.06751 -0.00312 0.00000 -0.00901 -0.00901 2.05850 R20 1.82806 -0.00869 0.00000 -0.01603 -0.01603 1.81203 R21 2.50182 -0.02075 0.00000 -0.03388 -0.03388 2.46794 A1 1.89931 0.00049 0.00000 0.00197 0.00196 1.90127 A2 1.88619 0.00062 0.00000 0.00528 0.00528 1.89148 A3 1.92847 -0.00050 0.00000 -0.00289 -0.00289 1.92558 A4 1.88909 0.00048 0.00000 0.00253 0.00252 1.89161 A5 1.94481 -0.00065 0.00000 -0.00472 -0.00473 1.94008 A6 1.91459 -0.00037 0.00000 -0.00174 -0.00174 1.91285 A7 1.95753 -0.00040 0.00000 -0.00586 -0.00591 1.95163 A8 1.93774 0.00004 0.00000 -0.00261 -0.00267 1.93507 A9 1.82158 0.00043 0.00000 0.00806 0.00807 1.82965 A10 1.95538 -0.00027 0.00000 -0.00607 -0.00611 1.94927 A11 1.88005 0.00020 0.00000 0.00404 0.00406 1.88411 A12 1.90515 0.00006 0.00000 0.00403 0.00404 1.90919 A13 1.87108 0.00106 0.00000 0.00428 0.00427 1.87534 A14 1.88445 0.00076 0.00000 0.00097 0.00095 1.88539 A15 2.03257 -0.00319 0.00000 -0.01640 -0.01642 2.01615 A16 1.85956 -0.00027 0.00000 0.00625 0.00623 1.86579 A17 1.91059 0.00082 0.00000 0.00315 0.00314 1.91373 A18 1.89809 0.00102 0.00000 0.00358 0.00354 1.90163 A19 1.94421 0.00013 0.00000 -0.00290 -0.00291 1.94129 A20 1.92780 0.00030 0.00000 0.00092 0.00094 1.92874 A21 1.97699 -0.00168 0.00000 -0.00873 -0.00873 1.96825 A22 1.86467 -0.00010 0.00000 0.00382 0.00380 1.86847 A23 1.88137 0.00072 0.00000 0.00257 0.00253 1.88391 A24 1.86348 0.00075 0.00000 0.00536 0.00536 1.86884 A25 1.96236 -0.00004 0.00000 -0.00123 -0.00123 1.96113 A26 1.95692 -0.00022 0.00000 -0.00291 -0.00291 1.95401 A27 1.94962 -0.00127 0.00000 -0.00598 -0.00599 1.94363 A28 1.92138 0.00018 0.00000 0.00278 0.00277 1.92415 A29 1.80067 0.00067 0.00000 0.00393 0.00392 1.80460 A30 1.86446 0.00079 0.00000 0.00425 0.00423 1.86869 A31 1.95385 -0.00083 0.00000 -0.00561 -0.00562 1.94824 A32 1.93538 -0.00070 0.00000 -0.00410 -0.00411 1.93128 A33 1.91561 -0.00040 0.00000 -0.00216 -0.00216 1.91345 A34 1.87906 0.00076 0.00000 0.00410 0.00409 1.88314 A35 1.88871 0.00059 0.00000 0.00317 0.00316 1.89187 A36 1.88933 0.00068 0.00000 0.00522 0.00521 1.89455 A37 1.89872 -0.00183 0.00000 -0.01124 -0.01124 1.88748 A38 1.94635 -0.00359 0.00000 -0.01420 -0.01420 1.93215 D1 0.94468 0.00018 0.00000 0.00491 0.00491 0.94959 D2 -3.13602 -0.00045 0.00000 -0.00974 -0.00973 3.13744 D3 -1.08567 -0.00011 0.00000 -0.00170 -0.00169 -1.08736 D4 -1.16911 0.00034 0.00000 0.00757 0.00756 -1.16155 D5 1.03338 -0.00029 0.00000 -0.00709 -0.00708 1.02629 D6 3.08372 0.00005 0.00000 0.00096 0.00096 3.08468 D7 3.02246 0.00040 0.00000 0.00856 0.00855 3.03101 D8 -1.05824 -0.00023 0.00000 -0.00609 -0.00609 -1.06433 D9 0.99210 0.00011 0.00000 0.00195 0.00195 0.99405 D10 -1.06635 0.00000 0.00000 -0.00166 -0.00164 -1.06799 D11 -3.06380 -0.00059 0.00000 -0.01150 -0.01148 -3.07528 D12 1.07943 -0.00029 0.00000 -0.00546 -0.00546 1.07397 D13 3.02396 0.00047 0.00000 0.01126 0.01125 3.03521 D14 1.02651 -0.00012 0.00000 0.00142 0.00141 1.02792 D15 -1.11345 0.00018 0.00000 0.00746 0.00744 -1.10601 D16 0.92845 0.00042 0.00000 0.00731 0.00731 0.93576 D17 -1.06900 -0.00016 0.00000 -0.00254 -0.00253 -1.07153 D18 3.07423 0.00013 0.00000 0.00350 0.00350 3.07772 D19 -1.06161 0.00044 0.00000 0.01062 0.01062 -1.05099 D20 3.12266 0.00052 0.00000 0.01202 0.01202 3.13467 D21 1.03604 0.00037 0.00000 0.00951 0.00951 1.04555 D22 1.14207 -0.00027 0.00000 -0.00390 -0.00389 1.13818 D23 -0.95685 -0.00019 0.00000 -0.00250 -0.00250 -0.95935 D24 -3.04347 -0.00033 0.00000 -0.00501 -0.00500 -3.04847 D25 -3.06031 -0.00014 0.00000 0.00000 0.00000 -3.06031 D26 1.12395 -0.00006 0.00000 0.00140 0.00139 1.12535 D27 -0.96266 -0.00021 0.00000 -0.00111 -0.00111 -0.96378 D28 -3.11924 -0.00014 0.00000 -0.00031 -0.00031 -3.11955 D29 1.08038 0.00001 0.00000 0.00041 0.00041 1.08079 D30 -1.04659 0.00017 0.00000 0.00293 0.00294 -1.04365 D31 1.00202 0.00001 0.00000 -0.00350 -0.00351 0.99851 D32 -1.06734 -0.00014 0.00000 -0.00701 -0.00701 -1.07435 D33 3.12649 -0.00017 0.00000 -0.00864 -0.00864 3.11785 D34 3.12712 -0.00023 0.00000 -0.00714 -0.00716 3.11997 D35 1.05776 -0.00038 0.00000 -0.01065 -0.01065 1.04711 D36 -1.03160 -0.00042 0.00000 -0.01229 -0.01228 -1.04388 D37 -1.13080 0.00047 0.00000 0.00407 0.00406 -1.12674 D38 3.08302 0.00032 0.00000 0.00056 0.00057 3.08359 D39 0.99366 0.00028 0.00000 -0.00108 -0.00106 0.99260 D40 0.90356 0.00010 0.00000 0.00487 0.00487 0.90843 D41 3.07958 0.00014 0.00000 0.00533 0.00532 3.08491 D42 -1.11137 0.00011 0.00000 0.00459 0.00459 -1.10678 D43 3.06285 -0.00035 0.00000 -0.00284 -0.00284 3.06000 D44 -1.04432 -0.00030 0.00000 -0.00238 -0.00239 -1.04671 D45 1.04792 -0.00033 0.00000 -0.00312 -0.00312 1.04479 D46 -1.22221 0.00025 0.00000 0.00542 0.00543 -1.21678 D47 0.95381 0.00029 0.00000 0.00588 0.00588 0.95970 D48 3.04605 0.00026 0.00000 0.00514 0.00515 3.05120 D49 -1.27429 0.00034 0.00000 0.02509 0.02509 -1.24920 D50 2.89709 0.00064 0.00000 0.02725 0.02726 2.92435 D51 0.87151 -0.00018 0.00000 0.02063 0.02061 0.89212 Item Value Threshold Converged? Maximum Force 0.020751 0.000450 NO RMS Force 0.003146 0.000300 NO Maximum Displacement 0.182996 0.001800 NO RMS Displacement 0.033056 0.001200 NO Predicted change in Energy=-1.406672D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.350464 1.940500 0.147190 2 6 0 2.349179 1.105884 -0.553845 3 1 0 1.849711 1.415616 -1.471432 4 1 0 3.382177 0.856381 -0.792487 5 6 0 1.663012 -0.100896 0.063541 6 6 0 0.254346 0.238070 0.562002 7 1 0 0.355277 1.007947 1.331022 8 1 0 -0.153908 -0.650272 1.052930 9 6 0 -0.724529 0.706707 -0.506395 10 1 0 -0.828210 -0.034895 -1.299742 11 1 0 -0.369132 1.627846 -0.973405 12 6 0 -2.102441 0.992438 0.047068 13 1 0 -2.074002 1.666688 0.902435 14 1 0 -2.774984 1.379921 -0.715667 15 6 0 1.649066 -1.274134 -0.909072 16 1 0 1.115277 -1.028448 -1.827356 17 1 0 1.161334 -2.141710 -0.459211 18 1 0 2.671347 -1.546917 -1.168167 19 8 0 2.464575 -0.436051 1.200799 20 1 0 2.082243 -1.210202 1.617905 21 8 0 -2.715528 -0.208418 0.585592 22 8 0 -3.060430 -1.021855 -0.376149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089970 0.000000 3 H 1.773751 1.089664 0.000000 4 H 1.767127 1.089168 1.766964 0.000000 5 C 2.155663 1.519312 2.165827 2.145854 0.000000 6 C 2.732041 2.527161 2.840186 3.464141 1.532222 7 H 2.500377 2.745535 3.202073 3.700593 2.132185 8 H 3.715419 3.454165 3.828157 4.263738 2.140538 9 C 3.377129 3.099883 2.839112 4.119379 2.584067 10 H 4.012451 3.457389 3.050364 4.333479 2.840614 11 H 2.957987 2.799587 2.283930 3.834085 2.862414 12 C 4.553813 4.493428 4.254930 5.550171 3.921007 13 H 4.496806 4.690392 4.592799 5.770549 4.218219 14 H 5.227713 5.134036 4.686177 6.179856 4.742973 15 C 3.455651 2.506159 2.755225 2.748884 1.524028 16 H 3.773482 2.774836 2.576727 3.124479 2.176203 17 H 4.294903 3.459306 3.762051 3.745900 2.165612 18 H 3.741017 2.741996 3.089282 2.534217 2.150540 19 O 2.602135 2.338730 3.308708 2.546677 1.431149 20 H 3.487387 3.186222 4.061157 3.430828 1.955086 21 O 5.520355 5.355088 5.264051 6.341522 4.410863 22 O 6.190896 5.815730 5.590205 6.723711 4.832432 6 7 8 9 10 6 C 0.000000 7 H 1.092835 0.000000 8 H 1.093999 1.756785 0.000000 9 C 1.522921 2.152400 2.144410 0.000000 10 H 2.170835 3.067422 2.523576 1.090927 0.000000 11 H 2.162793 2.493877 3.056497 1.092200 1.755550 12 C 2.527582 2.772933 2.739897 1.512153 2.119664 13 H 2.752825 2.553237 3.012924 2.174268 3.049092 14 H 3.480387 3.758434 3.757613 2.168265 2.476444 15 C 2.529044 3.449609 2.736672 3.117665 2.797362 16 H 2.838010 3.834039 3.170157 2.853172 2.245588 17 H 2.743876 3.711469 2.498163 3.416458 3.017192 18 H 3.467212 4.258809 3.703959 4.129012 3.814502 19 O 2.397418 2.559536 2.631389 3.793520 4.154041 20 H 2.560007 2.825756 2.373414 4.008137 4.285411 21 O 3.003341 3.386008 2.641124 2.448258 2.673305 22 O 3.668143 4.324532 3.260093 2.908835 2.609582 11 12 13 14 15 11 H 0.000000 12 C 2.109376 0.000000 13 H 2.535126 1.089530 0.000000 14 H 2.432286 1.088219 1.786579 0.000000 15 C 3.535357 4.486130 5.078506 5.162715 0.000000 16 H 3.160475 4.236881 4.988689 4.708527 1.090201 17 H 4.100765 4.553178 5.179322 5.287935 1.092221 18 H 4.400178 5.542038 6.093684 6.199489 1.089312 19 O 4.125133 4.922328 5.010909 5.867160 2.412259 20 H 4.558359 4.983045 5.105170 5.978875 2.564633 21 O 3.362723 1.451874 2.006980 2.054174 4.734918 22 O 3.823704 2.270293 3.136252 2.442392 4.746262 16 17 18 19 20 16 H 0.000000 17 H 1.764454 0.000000 18 H 1.767681 1.771027 0.000000 19 O 3.367679 2.713548 2.624648 0.000000 20 H 3.582999 2.455644 2.867510 0.958887 0.000000 21 O 4.601069 4.456376 5.821140 5.221471 5.008777 22 O 4.420698 4.368554 5.810013 5.775431 5.518950 21 22 21 O 0.000000 22 O 1.305979 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.340497 1.939918 0.146573 2 6 0 2.336605 1.107143 -0.556637 3 1 0 1.834176 1.419433 -1.471736 4 1 0 3.368720 0.857944 -0.799379 5 6 0 1.652117 -0.101037 0.059875 6 6 0 0.245231 0.237060 0.563922 7 1 0 0.348974 1.004888 1.334614 8 1 0 -0.161666 -0.652438 1.053883 9 6 0 -0.737055 0.708799 -0.499969 10 1 0 -0.843621 -0.030690 -1.294905 11 1 0 -0.382924 1.631047 -0.965749 12 6 0 -2.113021 0.993507 0.058838 13 1 0 -2.081510 1.665505 0.915868 14 1 0 -2.787981 1.383196 -0.700630 15 6 0 1.634549 -1.271719 -0.915755 16 1 0 1.097776 -1.023462 -1.831605 17 1 0 1.148044 -2.140319 -0.466541 18 1 0 2.655873 -1.544141 -1.178975 19 8 0 2.457364 -0.439420 1.193569 20 1 0 2.076180 -1.214542 1.609920 21 8 0 -2.724690 -0.208565 0.596259 22 8 0 -3.073060 -1.019372 -0.366451 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0357837 0.7507068 0.7191957 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 488.6588889230 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 = 488.6440160234 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.70D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r043-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002074 -0.000779 -0.000655 Ang= -0.26 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045773237 A.U. after 16 cycles NFock= 16 Conv=0.58D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000094247 0.000186511 -0.000119841 2 6 0.000250582 0.000467201 -0.000527338 3 1 0.000433680 0.000086110 0.000052888 4 1 0.000050030 0.000229557 -0.000121451 5 6 0.001604408 0.000007252 0.002083421 6 6 -0.000117656 0.000166969 -0.000224783 7 1 -0.000172884 -0.000064334 0.000128499 8 1 -0.000090640 0.000104241 0.000215192 9 6 -0.000390158 0.000858188 -0.000084026 10 1 -0.000116844 0.000308720 0.000096361 11 1 -0.000030967 -0.000252177 0.000096667 12 6 -0.001062936 -0.001372556 0.002042758 13 1 0.000417527 0.000734568 -0.000324936 14 1 -0.000333180 0.000368329 0.000163217 15 6 0.000083875 -0.000605128 -0.000716135 16 1 0.000370348 -0.000338048 0.000046998 17 1 -0.000010402 -0.000156844 -0.000170745 18 1 -0.000065712 -0.000161018 -0.000126507 19 8 -0.001061714 -0.000589904 -0.001021707 20 1 0.000613512 0.000129944 0.000462229 21 8 -0.000842844 -0.001039419 -0.005789659 22 8 0.000377729 0.000931835 0.003838898 ------------------------------------------------------------------- Cartesian Forces: Max 0.005789659 RMS 0.001050257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004568799 RMS 0.000745293 Search for a local minimum. Step number 2 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.30D-03 DEPred=-1.41D-03 R= 9.26D-01 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 5.0454D-01 3.1963D-01 Trust test= 9.26D-01 RLast= 1.07D-01 DXMaxT set to 3.20D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00286 0.00293 0.00356 0.00451 Eigenvalues --- 0.00822 0.01112 0.03214 0.03545 0.04097 Eigenvalues --- 0.04745 0.04818 0.04955 0.05386 0.05452 Eigenvalues --- 0.05545 0.05620 0.05721 0.06013 0.06670 Eigenvalues --- 0.08372 0.08741 0.11699 0.12202 0.12500 Eigenvalues --- 0.13799 0.15992 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16182 0.16223 0.16604 Eigenvalues --- 0.21931 0.22062 0.22360 0.24748 0.28192 Eigenvalues --- 0.28873 0.29182 0.29782 0.32172 0.33859 Eigenvalues --- 0.33947 0.33979 0.34080 0.34161 0.34234 Eigenvalues --- 0.34289 0.34326 0.34345 0.34357 0.34430 Eigenvalues --- 0.35354 0.36813 0.38756 0.53148 0.56689 RFO step: Lambda=-2.09850506D-04 EMin= 2.30022734D-03 Quartic linear search produced a step of -0.06963. Iteration 1 RMS(Cart)= 0.01152194 RMS(Int)= 0.00006493 Iteration 2 RMS(Cart)= 0.00007103 RMS(Int)= 0.00000364 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000364 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05975 0.00007 0.00062 -0.00112 -0.00050 2.05924 R2 2.05917 -0.00022 0.00057 -0.00180 -0.00123 2.05794 R3 2.05823 0.00002 0.00063 -0.00126 -0.00063 2.05760 R4 2.87108 0.00143 0.00153 0.00131 0.00284 2.87392 R5 2.89548 0.00239 0.00193 0.00388 0.00581 2.90129 R6 2.87999 0.00158 0.00161 0.00171 0.00332 2.88331 R7 2.70448 -0.00059 0.00167 -0.00490 -0.00323 2.70125 R8 2.06516 0.00003 0.00064 -0.00127 -0.00063 2.06453 R9 2.06736 0.00005 0.00060 -0.00114 -0.00054 2.06682 R10 2.87790 0.00142 0.00169 0.00100 0.00269 2.88059 R11 2.06155 -0.00027 0.00060 -0.00200 -0.00140 2.06016 R12 2.06396 -0.00026 0.00066 -0.00210 -0.00145 2.06251 R13 2.85755 0.00122 0.00153 0.00054 0.00207 2.85963 R14 2.05891 0.00021 0.00063 -0.00075 -0.00012 2.05879 R15 2.05644 0.00022 0.00063 -0.00073 -0.00009 2.05634 R16 2.74364 -0.00044 0.00181 -0.00494 -0.00313 2.74052 R17 2.06018 -0.00030 0.00061 -0.00209 -0.00148 2.05870 R18 2.06400 0.00006 0.00064 -0.00119 -0.00055 2.06345 R19 2.05850 0.00001 0.00063 -0.00130 -0.00067 2.05783 R20 1.81203 -0.00015 0.00112 -0.00259 -0.00147 1.81056 R21 2.46794 -0.00351 0.00236 -0.01027 -0.00791 2.46003 A1 1.90127 -0.00026 -0.00014 -0.00071 -0.00085 1.90042 A2 1.89148 -0.00023 -0.00037 -0.00064 -0.00101 1.89047 A3 1.92558 0.00022 0.00020 0.00106 0.00126 1.92684 A4 1.89161 -0.00037 -0.00018 -0.00221 -0.00238 1.88923 A5 1.94008 0.00039 0.00033 0.00159 0.00192 1.94200 A6 1.91285 0.00023 0.00012 0.00079 0.00091 1.91376 A7 1.95163 0.00013 0.00041 0.00146 0.00188 1.95350 A8 1.93507 -0.00025 0.00019 -0.00169 -0.00150 1.93357 A9 1.82965 0.00006 -0.00056 0.00027 -0.00030 1.82935 A10 1.94927 0.00031 0.00043 0.00188 0.00230 1.95158 A11 1.88411 -0.00006 -0.00028 0.00046 0.00018 1.88429 A12 1.90919 -0.00020 -0.00028 -0.00255 -0.00283 1.90636 A13 1.87534 -0.00053 -0.00030 -0.00048 -0.00078 1.87457 A14 1.88539 -0.00058 -0.00007 -0.00114 -0.00121 1.88418 A15 2.01615 0.00209 0.00114 0.00768 0.00882 2.02498 A16 1.86579 0.00019 -0.00043 -0.00287 -0.00331 1.86248 A17 1.91373 -0.00068 -0.00022 -0.00246 -0.00269 1.91104 A18 1.90163 -0.00059 -0.00025 -0.00146 -0.00171 1.89991 A19 1.94129 -0.00006 0.00020 0.00016 0.00036 1.94165 A20 1.92874 -0.00029 -0.00007 -0.00112 -0.00119 1.92755 A21 1.96825 0.00079 0.00061 0.00252 0.00312 1.97138 A22 1.86847 0.00008 -0.00026 -0.00065 -0.00091 1.86755 A23 1.88391 -0.00041 -0.00018 -0.00163 -0.00180 1.88210 A24 1.86884 -0.00016 -0.00037 0.00058 0.00021 1.86904 A25 1.96113 -0.00076 0.00009 -0.00527 -0.00520 1.95593 A26 1.95401 0.00020 0.00020 0.00028 0.00048 1.95448 A27 1.94363 0.00079 0.00042 0.00392 0.00433 1.94797 A28 1.92415 -0.00012 -0.00019 -0.00408 -0.00429 1.91986 A29 1.80460 0.00037 -0.00027 0.00621 0.00595 1.81054 A30 1.86869 -0.00046 -0.00029 -0.00044 -0.00073 1.86796 A31 1.94824 0.00043 0.00039 0.00177 0.00216 1.95040 A32 1.93128 0.00021 0.00029 0.00084 0.00113 1.93241 A33 1.91345 0.00015 0.00015 0.00020 0.00035 1.91379 A34 1.88314 -0.00026 -0.00028 -0.00029 -0.00057 1.88257 A35 1.89187 -0.00035 -0.00022 -0.00196 -0.00218 1.88969 A36 1.89455 -0.00021 -0.00036 -0.00069 -0.00106 1.89349 A37 1.88748 0.00138 0.00078 0.00636 0.00715 1.89462 A38 1.93215 0.00457 0.00099 0.01490 0.01588 1.94803 D1 0.94959 -0.00010 -0.00034 -0.00910 -0.00944 0.94015 D2 3.13744 0.00021 0.00068 -0.00682 -0.00614 3.13129 D3 -1.08736 -0.00012 0.00012 -0.01053 -0.01041 -1.09777 D4 -1.16155 -0.00018 -0.00053 -0.00997 -0.01049 -1.17205 D5 1.02629 0.00013 0.00049 -0.00769 -0.00720 1.01909 D6 3.08468 -0.00020 -0.00007 -0.01140 -0.01147 3.07321 D7 3.03101 -0.00011 -0.00060 -0.00874 -0.00933 3.02167 D8 -1.06433 0.00019 0.00042 -0.00646 -0.00604 -1.07037 D9 0.99405 -0.00014 -0.00014 -0.01017 -0.01031 0.98375 D10 -1.06799 -0.00020 0.00011 -0.00652 -0.00641 -1.07440 D11 -3.07528 0.00014 0.00080 -0.00237 -0.00157 -3.07685 D12 1.07397 -0.00007 0.00038 -0.00486 -0.00448 1.06949 D13 3.03521 -0.00020 -0.00078 -0.00685 -0.00763 3.02758 D14 1.02792 0.00014 -0.00010 -0.00270 -0.00280 1.02513 D15 -1.10601 -0.00007 -0.00052 -0.00518 -0.00570 -1.11171 D16 0.93576 -0.00010 -0.00051 -0.00513 -0.00565 0.93011 D17 -1.07153 0.00024 0.00018 -0.00099 -0.00081 -1.07234 D18 3.07772 0.00003 -0.00024 -0.00347 -0.00372 3.07400 D19 -1.05099 -0.00003 -0.00074 0.01419 0.01345 -1.03754 D20 3.13467 -0.00013 -0.00084 0.01280 0.01196 -3.13655 D21 1.04555 -0.00009 -0.00066 0.01300 0.01234 1.05789 D22 1.13818 0.00017 0.00027 0.01623 0.01650 1.15468 D23 -0.95935 0.00008 0.00017 0.01484 0.01502 -0.94433 D24 -3.04847 0.00011 0.00035 0.01505 0.01540 -3.03307 D25 -3.06031 0.00015 0.00000 0.01632 0.01631 -3.04400 D26 1.12535 0.00006 -0.00010 0.01493 0.01483 1.14018 D27 -0.96378 0.00009 0.00008 0.01513 0.01521 -0.94857 D28 -3.11955 0.00017 0.00002 0.00222 0.00224 -3.11731 D29 1.08079 0.00002 -0.00003 0.00017 0.00014 1.08093 D30 -1.04365 -0.00019 -0.00020 -0.00087 -0.00108 -1.04473 D31 0.99851 -0.00007 0.00024 -0.00789 -0.00764 0.99087 D32 -1.07435 0.00006 0.00049 -0.00645 -0.00596 -1.08030 D33 3.11785 -0.00007 0.00060 -0.00809 -0.00749 3.11036 D34 3.11997 0.00019 0.00050 -0.00496 -0.00447 3.11550 D35 1.04711 0.00031 0.00074 -0.00352 -0.00278 1.04432 D36 -1.04388 0.00019 0.00086 -0.00517 -0.00432 -1.04820 D37 -1.12674 -0.00030 -0.00028 -0.01063 -0.01091 -1.13765 D38 3.08359 -0.00018 -0.00004 -0.00919 -0.00923 3.07436 D39 0.99260 -0.00030 0.00007 -0.01084 -0.01076 0.98184 D40 0.90843 0.00031 -0.00034 0.00678 0.00643 0.91486 D41 3.08491 -0.00027 -0.00037 -0.00252 -0.00289 3.08202 D42 -1.10678 -0.00018 -0.00032 -0.00019 -0.00050 -1.10728 D43 3.06000 0.00048 0.00020 0.00748 0.00767 3.06768 D44 -1.04671 -0.00011 0.00017 -0.00182 -0.00165 -1.04836 D45 1.04479 -0.00001 0.00022 0.00052 0.00074 1.04553 D46 -1.21678 0.00030 -0.00038 0.00622 0.00584 -1.21095 D47 0.95970 -0.00029 -0.00041 -0.00308 -0.00349 0.95621 D48 3.05120 -0.00020 -0.00036 -0.00074 -0.00110 3.05010 D49 -1.24920 -0.00015 -0.00175 0.01456 0.01283 -1.23637 D50 2.92435 0.00013 -0.00190 0.01512 0.01321 2.93756 D51 0.89212 0.00029 -0.00144 0.01704 0.01561 0.90773 Item Value Threshold Converged? Maximum Force 0.004569 0.000450 NO RMS Force 0.000745 0.000300 NO Maximum Displacement 0.045682 0.001800 NO RMS Displacement 0.011517 0.001200 NO Predicted change in Energy=-1.122100D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.350456 1.943419 0.136179 2 6 0 2.356432 1.103528 -0.558083 3 1 0 1.867908 1.407108 -1.482819 4 1 0 3.391832 0.854760 -0.785287 5 6 0 1.665096 -0.101167 0.061306 6 6 0 0.252973 0.240574 0.557544 7 1 0 0.354447 1.006735 1.329724 8 1 0 -0.156349 -0.647475 1.047476 9 6 0 -0.732241 0.715720 -0.504160 10 1 0 -0.835346 -0.017820 -1.304033 11 1 0 -0.380728 1.641362 -0.963351 12 6 0 -2.112089 0.991558 0.052490 13 1 0 -2.080920 1.663689 0.909345 14 1 0 -2.785793 1.385964 -0.705585 15 6 0 1.655621 -1.278329 -0.909372 16 1 0 1.139451 -1.032688 -1.836767 17 1 0 1.154536 -2.141009 -0.465513 18 1 0 2.678823 -1.560690 -1.152600 19 8 0 2.463231 -0.435626 1.199027 20 1 0 2.084600 -1.208237 1.620554 21 8 0 -2.725225 -0.211779 0.580867 22 8 0 -3.061870 -1.035399 -0.369387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089704 0.000000 3 H 1.772467 1.089015 0.000000 4 H 1.765996 1.088833 1.764648 0.000000 5 C 2.157697 1.520815 2.168028 2.147587 0.000000 6 C 2.734349 2.532559 2.851649 3.468840 1.535295 7 H 2.507185 2.753386 3.218892 3.704332 2.134042 8 H 3.718503 3.458020 3.836838 4.266769 2.142113 9 C 3.379393 3.113392 2.862965 4.135981 2.595049 10 H 4.008741 3.464291 3.061040 4.347358 2.850142 11 H 2.959657 2.818786 2.319717 3.857804 2.876060 12 C 4.563699 4.511432 4.286051 5.568997 3.932080 13 H 4.507008 4.707146 4.624016 5.785944 4.226881 14 H 5.234537 5.152088 4.718207 6.200934 4.755008 15 C 3.457692 2.507545 2.754175 2.753160 1.525784 16 H 3.770446 2.771190 2.570707 3.121103 2.178695 17 H 4.298233 3.461234 3.759381 3.752649 2.167756 18 H 3.748007 2.748716 3.094261 2.545132 2.152073 19 O 2.608106 2.338341 3.307927 2.542616 1.429438 20 H 3.493849 3.188198 4.064223 3.428247 1.957764 21 O 5.532193 5.371265 5.289279 6.357851 4.422341 22 O 6.198567 5.828260 5.613225 6.737651 4.837613 6 7 8 9 10 6 C 0.000000 7 H 1.092503 0.000000 8 H 1.093714 1.754135 0.000000 9 C 1.524344 2.151444 2.144185 0.000000 10 H 2.171791 3.066268 2.527271 1.090188 0.000000 11 H 2.162615 2.490266 3.054922 1.091435 1.753747 12 C 2.532306 2.777653 2.738858 1.513250 2.118743 13 H 2.756098 2.557209 3.010736 2.171537 3.045976 14 H 3.484468 3.761304 3.757935 2.169534 2.476489 15 C 2.535021 3.453712 2.740524 3.137247 2.819496 16 H 2.853027 3.847356 3.185333 2.887214 2.283328 17 H 2.744339 3.710972 2.497638 3.423788 3.028312 18 H 3.471872 4.261025 3.703039 4.151853 3.840933 19 O 2.398747 2.558214 2.632499 3.799670 4.161789 20 H 2.565911 2.825617 2.380068 4.018782 4.300742 21 O 3.012446 3.395577 2.647013 2.451433 2.676212 22 O 3.670898 4.327645 3.255770 2.917491 2.620390 11 12 13 14 15 11 H 0.000000 12 C 2.109926 0.000000 13 H 2.529454 1.089465 0.000000 14 H 2.432285 1.088169 1.783810 0.000000 15 C 3.560088 4.502578 5.091654 5.183257 0.000000 16 H 3.197553 4.270758 5.018204 4.747315 1.089418 17 H 4.112324 4.555452 5.180167 5.293710 1.091932 18 H 4.432810 5.560490 6.107650 6.224518 1.088958 19 O 4.132537 4.927977 5.014015 5.873500 2.409924 20 H 4.568875 4.991004 5.109338 5.988450 2.566994 21 O 3.363838 1.450220 2.010077 2.052172 4.748701 22 O 3.834889 2.277854 3.143644 2.460132 4.754506 16 17 18 19 20 16 H 0.000000 17 H 1.763219 0.000000 18 H 1.765371 1.769834 0.000000 19 O 3.365252 2.718770 2.615799 0.000000 20 H 3.588480 2.467135 2.857920 0.958110 0.000000 21 O 4.631908 4.457509 5.833370 5.229944 5.020786 22 O 4.450204 4.360011 5.817639 5.774634 5.520497 21 22 21 O 0.000000 22 O 1.301791 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.342591 1.943154 0.137660 2 6 0 2.346707 1.104372 -0.557957 3 1 0 1.856865 1.409831 -1.481376 4 1 0 3.381517 0.855127 -0.787313 5 6 0 1.655438 -0.100751 0.060673 6 6 0 0.244437 0.241341 0.559851 7 1 0 0.347843 1.006181 1.333084 8 1 0 -0.164779 -0.647159 1.049053 9 6 0 -0.742186 0.718990 -0.499419 10 1 0 -0.847244 -0.013183 -1.300291 11 1 0 -0.390696 1.645081 -0.957722 12 6 0 -2.120864 0.995056 0.060009 13 1 0 -2.087695 1.665788 0.917886 14 1 0 -2.795529 1.391225 -0.696290 15 6 0 1.643360 -1.276348 -0.911871 16 1 0 1.125820 -1.028801 -1.837995 17 1 0 1.142323 -2.139330 -0.468545 18 1 0 2.665917 -1.559150 -1.157286 19 8 0 2.455226 -0.437682 1.196503 20 1 0 2.076679 -1.210660 1.617433 21 8 0 -2.734086 -0.208627 0.587497 22 8 0 -3.073011 -1.030449 -0.363503 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0266672 0.7481307 0.7158616 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 488.1066369111 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 = 488.0917844944 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.70D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r043-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000800 0.000628 -0.000174 Ang= 0.12 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045878249 A.U. after 14 cycles NFock= 14 Conv=0.60D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000054719 0.000252833 0.000117467 2 6 -0.000187691 0.000122754 -0.000050326 3 1 -0.000189260 0.000107484 -0.000223412 4 1 0.000242196 -0.000069353 -0.000034656 5 6 0.000645668 -0.000151453 0.000715431 6 6 -0.000118614 0.000031994 -0.000195728 7 1 0.000114153 0.000197856 0.000230769 8 1 -0.000021419 -0.000248500 0.000180586 9 6 0.000250653 -0.000050731 -0.000276748 10 1 0.000135550 -0.000230721 -0.000345756 11 1 0.000088493 0.000238249 -0.000141739 12 6 -0.000255575 -0.000849035 0.000260259 13 1 -0.000170953 -0.000021625 0.000235546 14 1 -0.000166019 0.000346910 -0.000333427 15 6 -0.000376488 -0.000059178 -0.000231144 16 1 -0.000186264 -0.000012322 -0.000298954 17 1 -0.000086741 -0.000229952 0.000065900 18 1 0.000260860 0.000009461 -0.000040384 19 8 -0.000097751 0.000452446 -0.000250608 20 1 -0.000116637 -0.000432446 0.000344033 21 8 -0.000134038 0.000073861 -0.000022030 22 8 0.000315157 0.000521468 0.000294920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000849035 RMS 0.000265501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000625832 RMS 0.000196336 Search for a local minimum. Step number 3 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.05D-04 DEPred=-1.12D-04 R= 9.36D-01 TightC=F SS= 1.41D+00 RLast= 6.99D-02 DXNew= 5.3756D-01 2.0967D-01 Trust test= 9.36D-01 RLast= 6.99D-02 DXMaxT set to 3.20D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00291 0.00293 0.00360 0.00451 Eigenvalues --- 0.00795 0.01112 0.03164 0.03529 0.04085 Eigenvalues --- 0.04760 0.04807 0.04923 0.05375 0.05433 Eigenvalues --- 0.05528 0.05613 0.05709 0.06023 0.06774 Eigenvalues --- 0.08402 0.08848 0.11731 0.12246 0.12560 Eigenvalues --- 0.14078 0.15756 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16092 0.16225 0.16651 Eigenvalues --- 0.21901 0.21960 0.22613 0.26586 0.28676 Eigenvalues --- 0.28911 0.29303 0.30101 0.30915 0.33854 Eigenvalues --- 0.33944 0.33989 0.34057 0.34205 0.34241 Eigenvalues --- 0.34295 0.34326 0.34346 0.34357 0.34437 Eigenvalues --- 0.35285 0.37644 0.38752 0.52975 0.54664 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-8.22492057D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.94267 0.05733 Iteration 1 RMS(Cart)= 0.00366717 RMS(Int)= 0.00001048 Iteration 2 RMS(Cart)= 0.00001159 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05924 0.00027 0.00003 0.00064 0.00067 2.05991 R2 2.05794 0.00030 0.00007 0.00063 0.00070 2.05864 R3 2.05760 0.00025 0.00004 0.00058 0.00061 2.05821 R4 2.87392 0.00037 -0.00016 0.00155 0.00139 2.87531 R5 2.90129 -0.00007 -0.00033 0.00058 0.00024 2.90153 R6 2.88331 0.00055 -0.00019 0.00223 0.00204 2.88535 R7 2.70125 -0.00005 0.00019 -0.00065 -0.00047 2.70078 R8 2.06453 0.00031 0.00004 0.00075 0.00078 2.06531 R9 2.06682 0.00029 0.00003 0.00071 0.00074 2.06756 R10 2.88059 0.00020 -0.00015 0.00100 0.00085 2.88144 R11 2.06016 0.00040 0.00008 0.00086 0.00094 2.06109 R12 2.06251 0.00029 0.00008 0.00056 0.00065 2.06316 R13 2.85963 0.00055 -0.00012 0.00197 0.00185 2.86148 R14 2.05879 0.00017 0.00001 0.00042 0.00042 2.05921 R15 2.05634 0.00046 0.00001 0.00122 0.00122 2.05756 R16 2.74052 -0.00047 0.00018 -0.00174 -0.00156 2.73896 R17 2.05870 0.00034 0.00008 0.00069 0.00077 2.05948 R18 2.06345 0.00025 0.00003 0.00058 0.00061 2.06406 R19 2.05783 0.00025 0.00004 0.00057 0.00060 2.05844 R20 1.81056 0.00055 0.00008 0.00070 0.00078 1.81134 R21 2.46003 -0.00063 0.00045 -0.00221 -0.00176 2.45827 A1 1.90042 -0.00005 0.00005 -0.00045 -0.00040 1.90002 A2 1.89047 -0.00004 0.00006 -0.00038 -0.00032 1.89015 A3 1.92684 0.00013 -0.00007 0.00095 0.00087 1.92771 A4 1.88923 0.00004 0.00014 -0.00008 0.00005 1.88928 A5 1.94200 -0.00005 -0.00011 -0.00001 -0.00012 1.94188 A6 1.91376 -0.00004 -0.00005 -0.00006 -0.00011 1.91365 A7 1.95350 -0.00010 -0.00011 -0.00169 -0.00180 1.95170 A8 1.93357 0.00006 0.00009 -0.00050 -0.00042 1.93315 A9 1.82935 0.00005 0.00002 0.00154 0.00156 1.83091 A10 1.95158 -0.00014 -0.00013 -0.00155 -0.00169 1.94989 A11 1.88429 0.00003 -0.00001 0.00061 0.00060 1.88489 A12 1.90636 0.00013 0.00016 0.00194 0.00210 1.90846 A13 1.87457 0.00007 0.00004 -0.00033 -0.00028 1.87429 A14 1.88418 0.00007 0.00007 -0.00029 -0.00022 1.88396 A15 2.02498 -0.00041 -0.00051 -0.00060 -0.00111 2.02387 A16 1.86248 -0.00007 0.00019 -0.00026 -0.00007 1.86241 A17 1.91104 0.00017 0.00015 0.00052 0.00068 1.91172 A18 1.89991 0.00019 0.00010 0.00094 0.00104 1.90095 A19 1.94165 -0.00003 -0.00002 -0.00007 -0.00009 1.94157 A20 1.92755 0.00005 0.00007 -0.00044 -0.00037 1.92718 A21 1.97138 -0.00014 -0.00018 -0.00004 -0.00022 1.97116 A22 1.86755 -0.00006 0.00005 -0.00071 -0.00066 1.86689 A23 1.88210 0.00017 0.00010 0.00145 0.00155 1.88366 A24 1.86904 0.00002 -0.00001 -0.00019 -0.00021 1.86884 A25 1.95593 0.00018 0.00030 0.00014 0.00044 1.95637 A26 1.95448 -0.00021 -0.00003 -0.00076 -0.00079 1.95370 A27 1.94797 0.00025 -0.00025 0.00184 0.00159 1.94956 A28 1.91986 -0.00002 0.00025 -0.00133 -0.00108 1.91878 A29 1.81054 -0.00031 -0.00034 -0.00154 -0.00188 1.80866 A30 1.86796 0.00011 0.00004 0.00165 0.00170 1.86966 A31 1.95040 0.00012 -0.00012 0.00111 0.00099 1.95138 A32 1.93241 0.00007 -0.00006 0.00063 0.00057 1.93297 A33 1.91379 -0.00014 -0.00002 -0.00088 -0.00090 1.91290 A34 1.88257 -0.00008 0.00003 -0.00033 -0.00029 1.88227 A35 1.88969 0.00000 0.00012 -0.00039 -0.00026 1.88943 A36 1.89349 0.00002 0.00006 -0.00019 -0.00013 1.89336 A37 1.89462 0.00026 -0.00041 0.00255 0.00215 1.89677 A38 1.94803 -0.00061 -0.00091 0.00007 -0.00084 1.94720 D1 0.94015 0.00008 0.00054 0.00374 0.00428 0.94444 D2 3.13129 -0.00013 0.00035 0.00004 0.00040 3.13169 D3 -1.09777 0.00008 0.00060 0.00295 0.00355 -1.09422 D4 -1.17205 0.00009 0.00060 0.00367 0.00427 -1.16777 D5 1.01909 -0.00012 0.00041 -0.00003 0.00039 1.01948 D6 3.07321 0.00008 0.00066 0.00288 0.00354 3.07675 D7 3.02167 0.00009 0.00054 0.00382 0.00436 3.02603 D8 -1.07037 -0.00012 0.00035 0.00012 0.00047 -1.06990 D9 0.98375 0.00008 0.00059 0.00303 0.00363 0.98737 D10 -1.07440 -0.00004 0.00037 -0.00081 -0.00044 -1.07484 D11 -3.07685 -0.00003 0.00009 -0.00020 -0.00011 -3.07696 D12 1.06949 -0.00004 0.00026 -0.00080 -0.00054 1.06895 D13 3.02758 0.00007 0.00044 0.00235 0.00279 3.03037 D14 1.02513 0.00008 0.00016 0.00296 0.00312 1.02825 D15 -1.11171 0.00006 0.00033 0.00236 0.00269 -1.10902 D16 0.93011 -0.00002 0.00032 0.00050 0.00082 0.93094 D17 -1.07234 -0.00001 0.00005 0.00111 0.00116 -1.07118 D18 3.07400 -0.00003 0.00021 0.00051 0.00073 3.07473 D19 -1.03754 0.00011 -0.00077 -0.00233 -0.00310 -1.04064 D20 -3.13655 0.00008 -0.00069 -0.00309 -0.00377 -3.14032 D21 1.05789 0.00010 -0.00071 -0.00269 -0.00339 1.05450 D22 1.15468 -0.00008 -0.00095 -0.00610 -0.00704 1.14764 D23 -0.94433 -0.00011 -0.00086 -0.00686 -0.00772 -0.95205 D24 -3.03307 -0.00009 -0.00088 -0.00646 -0.00734 -3.04041 D25 -3.04400 -0.00005 -0.00094 -0.00504 -0.00597 -3.04997 D26 1.14018 -0.00008 -0.00085 -0.00580 -0.00665 1.13353 D27 -0.94857 -0.00006 -0.00087 -0.00539 -0.00627 -0.95484 D28 -3.11731 -0.00008 -0.00013 -0.00099 -0.00112 -3.11842 D29 1.08093 0.00000 -0.00001 -0.00014 -0.00015 1.08078 D30 -1.04473 0.00007 0.00006 0.00022 0.00028 -1.04445 D31 0.99087 -0.00006 0.00044 -0.00412 -0.00368 0.98719 D32 -1.08030 0.00000 0.00034 -0.00290 -0.00256 -1.08286 D33 3.11036 0.00004 0.00043 -0.00232 -0.00189 3.10847 D34 3.11550 -0.00012 0.00026 -0.00457 -0.00431 3.11119 D35 1.04432 -0.00006 0.00016 -0.00335 -0.00319 1.04113 D36 -1.04820 -0.00002 0.00025 -0.00277 -0.00252 -1.05072 D37 -1.13765 0.00000 0.00063 -0.00406 -0.00344 -1.14109 D38 3.07436 0.00006 0.00053 -0.00284 -0.00231 3.07204 D39 0.98184 0.00010 0.00062 -0.00226 -0.00164 0.98019 D40 0.91486 -0.00003 -0.00037 -0.00026 -0.00063 0.91423 D41 3.08202 -0.00008 0.00017 -0.00249 -0.00232 3.07970 D42 -1.10728 0.00009 0.00003 0.00039 0.00042 -1.10686 D43 3.06768 -0.00003 -0.00044 0.00067 0.00023 3.06790 D44 -1.04836 -0.00009 0.00009 -0.00156 -0.00146 -1.04982 D45 1.04553 0.00008 -0.00004 0.00132 0.00127 1.04681 D46 -1.21095 -0.00001 -0.00033 0.00045 0.00011 -1.21083 D47 0.95621 -0.00006 0.00020 -0.00177 -0.00158 0.95463 D48 3.05010 0.00011 0.00006 0.00110 0.00116 3.05126 D49 -1.23637 0.00012 -0.00074 0.00807 0.00733 -1.22904 D50 2.93756 -0.00004 -0.00076 0.00787 0.00711 2.94467 D51 0.90773 0.00009 -0.00089 0.00937 0.00848 0.91621 Item Value Threshold Converged? Maximum Force 0.000626 0.000450 NO RMS Force 0.000196 0.000300 YES Maximum Displacement 0.017102 0.001800 NO RMS Displacement 0.003668 0.001200 NO Predicted change in Energy=-1.008886D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.353055 1.943622 0.137183 2 6 0 2.355404 1.103734 -0.557664 3 1 0 1.863137 1.408640 -1.480411 4 1 0 3.390041 0.854501 -0.789338 5 6 0 1.665576 -0.101917 0.063342 6 6 0 0.253515 0.241085 0.559286 7 1 0 0.355733 1.008285 1.330923 8 1 0 -0.156064 -0.646574 1.050579 9 6 0 -0.730531 0.715728 -0.504369 10 1 0 -0.830499 -0.017502 -1.305600 11 1 0 -0.378722 1.642208 -0.962456 12 6 0 -2.112243 0.990853 0.050667 13 1 0 -2.083145 1.662608 0.908176 14 1 0 -2.784230 1.387208 -0.708844 15 6 0 1.652466 -1.278590 -0.909578 16 1 0 1.130401 -1.033494 -1.834294 17 1 0 1.156099 -2.143570 -0.464099 18 1 0 2.675350 -1.557965 -1.158945 19 8 0 2.463800 -0.436751 1.200581 20 1 0 2.086036 -1.209245 1.624035 21 8 0 -2.726670 -0.210877 0.578936 22 8 0 -3.053665 -1.037787 -0.370556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090059 0.000000 3 H 1.772804 1.089383 0.000000 4 H 1.766342 1.089158 1.765244 0.000000 5 C 2.159238 1.521548 2.168867 2.148390 0.000000 6 C 2.735849 2.531734 2.848584 3.468842 1.535424 7 H 2.507821 2.752191 3.214988 3.704886 2.134244 8 H 3.720092 3.457961 3.834969 4.267714 2.142349 9 C 3.380505 3.110688 2.856554 4.132745 2.594642 10 H 4.007823 3.459271 3.052886 4.340493 2.848073 11 H 2.960179 2.815893 2.312739 3.854092 2.876349 12 C 4.566633 4.510286 4.280467 5.567704 3.932712 13 H 4.511460 4.707626 4.619848 5.787086 4.228499 14 H 5.236130 5.149665 4.711029 6.197732 4.755474 15 C 3.459650 2.508672 2.755256 2.753853 1.526861 16 H 3.774232 2.774556 2.574132 3.124490 2.180658 17 H 4.301091 3.462958 3.761780 3.752961 2.169357 18 H 3.747657 2.747463 3.092535 2.543106 2.152605 19 O 2.609455 2.340143 3.309680 2.546573 1.429192 20 H 3.496083 3.190963 4.067012 3.432761 1.959266 21 O 5.535397 5.370991 5.284892 6.357780 4.423746 22 O 6.195096 5.820580 5.602832 6.728854 4.830668 6 7 8 9 10 6 C 0.000000 7 H 1.092917 0.000000 8 H 1.094103 1.754732 0.000000 9 C 1.524793 2.152639 2.145633 0.000000 10 H 2.172499 3.067677 2.530252 1.090683 0.000000 11 H 2.163000 2.490155 3.056208 1.091778 1.753991 12 C 2.533309 2.780335 2.740005 1.514228 2.121110 13 H 2.757251 2.560270 3.011020 2.172886 3.048392 14 H 3.485634 3.763456 3.760198 2.170340 2.479191 15 C 2.534568 3.454150 2.740883 3.133715 2.812880 16 H 2.850036 3.845461 3.182325 2.879504 2.270878 17 H 2.747464 3.714416 2.501404 3.425869 3.029004 18 H 3.471914 4.262125 3.705339 4.147068 3.832168 19 O 2.399184 2.559114 2.632530 3.799844 4.160423 20 H 2.568128 2.827950 2.381694 4.021029 4.302231 21 O 3.014326 3.398978 2.649584 2.452900 2.680361 22 O 3.665727 4.324978 3.250963 2.913704 2.618732 11 12 13 14 15 11 H 0.000000 12 C 2.110871 0.000000 13 H 2.530759 1.089689 0.000000 14 H 2.432244 1.088816 1.783849 0.000000 15 C 3.558030 4.499497 5.090154 5.179868 0.000000 16 H 3.193264 4.262136 5.011685 4.738224 1.089827 17 H 4.115355 4.557593 5.182937 5.296460 1.092256 18 H 4.427987 5.557039 6.106420 6.219618 1.089278 19 O 4.132884 4.929557 5.016725 5.874909 2.412410 20 H 4.571187 4.994143 5.112931 5.991943 2.571378 21 O 3.364919 1.449395 2.008101 2.053185 4.746843 22 O 3.832498 2.275760 3.141528 2.463257 4.743015 16 17 18 19 20 16 H 0.000000 17 H 1.763622 0.000000 18 H 1.765796 1.770273 0.000000 19 O 3.368163 2.719278 2.620923 0.000000 20 H 3.592237 2.469424 2.865986 0.958522 0.000000 21 O 4.623567 4.460843 5.832384 5.232442 5.025048 22 O 4.432714 4.353576 5.806355 5.768201 5.515824 21 22 21 O 0.000000 22 O 1.300862 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.344593 1.943747 0.137744 2 6 0 2.344708 1.105133 -0.558643 3 1 0 1.850573 1.412107 -1.479704 4 1 0 3.378622 0.855532 -0.793135 5 6 0 1.655369 -0.101125 0.061727 6 6 0 0.244709 0.242050 0.561520 7 1 0 0.349279 1.007755 1.334326 8 1 0 -0.164433 -0.646193 1.052121 9 6 0 -0.741395 0.719396 -0.499015 10 1 0 -0.843756 -0.012286 -1.301357 11 1 0 -0.389917 1.646444 -0.956206 12 6 0 -2.121624 0.994563 0.059678 13 1 0 -2.090053 1.664723 0.918346 14 1 0 -2.795037 1.392825 -0.697571 15 6 0 1.639133 -1.276002 -0.913314 16 1 0 1.115148 -1.028812 -1.836385 17 1 0 1.143117 -2.141417 -0.468288 18 1 0 2.661229 -1.555705 -1.165527 19 8 0 2.455928 -0.438656 1.196525 20 1 0 2.078535 -1.211634 1.619425 21 8 0 -2.735771 -0.207662 0.587146 22 8 0 -3.065569 -1.032579 -0.363110 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0232317 0.7489829 0.7166221 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 488.1287455211 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 = 488.1138887588 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.71D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r043-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000113 -0.000106 -0.000094 Ang= -0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045887669 A.U. after 13 cycles NFock= 13 Conv=0.82D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000007832 0.000010339 0.000035734 2 6 0.000047602 -0.000080279 0.000046702 3 1 -0.000045610 -0.000033835 -0.000017220 4 1 0.000066523 0.000000596 -0.000011284 5 6 0.000066442 -0.000086143 0.000200420 6 6 -0.000136710 0.000013896 -0.000003151 7 1 -0.000002013 0.000034406 0.000030042 8 1 -0.000019340 -0.000037776 0.000018248 9 6 0.000018415 -0.000026411 -0.000049365 10 1 -0.000015525 -0.000001534 0.000014481 11 1 -0.000038856 0.000064044 0.000002678 12 6 0.000075646 -0.000169315 0.000102551 13 1 0.000011316 0.000028615 0.000029636 14 1 -0.000011009 0.000048612 -0.000062652 15 6 0.000035192 0.000013168 0.000009120 16 1 0.000009671 0.000029439 0.000002284 17 1 -0.000009675 0.000002740 0.000044173 18 1 0.000071172 -0.000034495 -0.000013316 19 8 -0.000033043 0.000224921 -0.000335390 20 1 -0.000095177 -0.000070566 -0.000026617 21 8 0.000080436 0.000356053 0.000284450 22 8 -0.000067623 -0.000286478 -0.000301524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000356053 RMS 0.000105873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000419997 RMS 0.000066626 Search for a local minimum. Step number 4 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.42D-06 DEPred=-1.01D-05 R= 9.34D-01 TightC=F SS= 1.41D+00 RLast= 2.78D-02 DXNew= 5.3756D-01 8.3350D-02 Trust test= 9.34D-01 RLast= 2.78D-02 DXMaxT set to 3.20D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00231 0.00289 0.00298 0.00361 0.00451 Eigenvalues --- 0.00723 0.01112 0.03166 0.03514 0.04275 Eigenvalues --- 0.04767 0.04830 0.04909 0.05346 0.05430 Eigenvalues --- 0.05528 0.05614 0.05707 0.06059 0.06885 Eigenvalues --- 0.08452 0.08851 0.11757 0.12208 0.12547 Eigenvalues --- 0.13885 0.15898 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16066 0.16209 0.16563 0.16764 Eigenvalues --- 0.21529 0.22061 0.22661 0.26550 0.28315 Eigenvalues --- 0.29002 0.29504 0.30017 0.30576 0.33710 Eigenvalues --- 0.33889 0.33961 0.33993 0.34149 0.34223 Eigenvalues --- 0.34275 0.34320 0.34333 0.34357 0.34385 Eigenvalues --- 0.34599 0.37442 0.39560 0.53534 0.59256 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-8.32354393D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.93811 0.06339 -0.00150 Iteration 1 RMS(Cart)= 0.00248065 RMS(Int)= 0.00000264 Iteration 2 RMS(Cart)= 0.00000308 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05991 0.00003 -0.00004 0.00020 0.00016 2.06007 R2 2.05864 0.00002 -0.00004 0.00018 0.00014 2.05877 R3 2.05821 0.00007 -0.00004 0.00028 0.00024 2.05845 R4 2.87531 -0.00008 -0.00008 -0.00001 -0.00009 2.87521 R5 2.90153 0.00012 -0.00001 0.00045 0.00044 2.90197 R6 2.88535 -0.00004 -0.00012 0.00023 0.00011 2.88546 R7 2.70078 -0.00040 0.00002 -0.00103 -0.00101 2.69977 R8 2.06531 0.00004 -0.00005 0.00026 0.00021 2.06552 R9 2.06756 0.00005 -0.00005 0.00025 0.00021 2.06776 R10 2.88144 -0.00004 -0.00005 0.00001 -0.00004 2.88141 R11 2.06109 -0.00001 -0.00006 0.00013 0.00007 2.06117 R12 2.06316 0.00004 -0.00004 0.00022 0.00018 2.06334 R13 2.86148 -0.00007 -0.00011 0.00011 0.00000 2.86147 R14 2.05921 0.00004 -0.00003 0.00018 0.00016 2.05937 R15 2.05756 0.00007 -0.00008 0.00039 0.00032 2.05788 R16 2.73896 -0.00007 0.00009 -0.00046 -0.00037 2.73859 R17 2.05948 0.00000 -0.00005 0.00013 0.00008 2.05956 R18 2.06406 0.00002 -0.00004 0.00016 0.00012 2.06418 R19 2.05844 0.00008 -0.00004 0.00031 0.00028 2.05871 R20 1.81134 0.00008 -0.00005 0.00027 0.00022 1.81157 R21 2.45827 0.00042 0.00010 0.00033 0.00042 2.45869 A1 1.90002 0.00004 0.00002 0.00009 0.00012 1.90014 A2 1.89015 0.00000 0.00002 0.00000 0.00002 1.89017 A3 1.92771 -0.00003 -0.00005 -0.00001 -0.00007 1.92765 A4 1.88928 0.00002 -0.00001 0.00017 0.00016 1.88944 A5 1.94188 -0.00007 0.00001 -0.00049 -0.00048 1.94140 A6 1.91365 0.00004 0.00001 0.00025 0.00026 1.91391 A7 1.95170 0.00002 0.00011 0.00010 0.00021 1.95192 A8 1.93315 -0.00002 0.00002 -0.00014 -0.00011 1.93303 A9 1.83091 -0.00002 -0.00010 -0.00029 -0.00039 1.83053 A10 1.94989 0.00004 0.00011 0.00026 0.00037 1.95026 A11 1.88489 0.00000 -0.00004 0.00013 0.00009 1.88498 A12 1.90846 -0.00002 -0.00013 -0.00009 -0.00023 1.90823 A13 1.87429 -0.00001 0.00002 -0.00013 -0.00012 1.87417 A14 1.88396 -0.00002 0.00001 -0.00001 0.00000 1.88396 A15 2.02387 0.00006 0.00008 0.00008 0.00016 2.02403 A16 1.86241 0.00001 0.00000 -0.00005 -0.00005 1.86236 A17 1.91172 -0.00003 -0.00005 -0.00015 -0.00020 1.91152 A18 1.90095 -0.00001 -0.00007 0.00026 0.00019 1.90114 A19 1.94157 0.00002 0.00001 0.00020 0.00020 1.94177 A20 1.92718 0.00005 0.00002 0.00024 0.00026 1.92743 A21 1.97116 -0.00008 0.00002 -0.00046 -0.00044 1.97071 A22 1.86689 0.00000 0.00004 0.00019 0.00023 1.86712 A23 1.88366 0.00002 -0.00010 0.00031 0.00021 1.88386 A24 1.86884 -0.00002 0.00001 -0.00046 -0.00044 1.86839 A25 1.95637 0.00001 -0.00004 0.00012 0.00009 1.95646 A26 1.95370 -0.00006 0.00005 -0.00059 -0.00054 1.95316 A27 1.94956 0.00004 -0.00009 0.00047 0.00038 1.94994 A28 1.91878 0.00001 0.00006 -0.00024 -0.00018 1.91860 A29 1.80866 -0.00001 0.00013 -0.00023 -0.00010 1.80856 A30 1.86966 0.00002 -0.00011 0.00051 0.00041 1.87007 A31 1.95138 -0.00003 -0.00006 0.00002 -0.00004 1.95134 A32 1.93297 -0.00005 -0.00003 -0.00024 -0.00027 1.93270 A33 1.91290 0.00003 0.00006 0.00001 0.00006 1.91296 A34 1.88227 0.00004 0.00002 0.00018 0.00019 1.88247 A35 1.88943 0.00001 0.00001 0.00004 0.00005 1.88949 A36 1.89336 0.00001 0.00001 0.00000 0.00001 1.89337 A37 1.89677 -0.00016 -0.00012 -0.00057 -0.00070 1.89607 A38 1.94720 0.00000 0.00008 -0.00012 -0.00005 1.94715 D1 0.94444 -0.00003 -0.00028 -0.00016 -0.00044 0.94400 D2 3.13169 0.00003 -0.00003 0.00015 0.00012 3.13181 D3 -1.09422 -0.00003 -0.00024 -0.00019 -0.00043 -1.09465 D4 -1.16777 -0.00001 -0.00028 0.00005 -0.00023 -1.16800 D5 1.01948 0.00004 -0.00003 0.00036 0.00033 1.01981 D6 3.07675 -0.00001 -0.00024 0.00002 -0.00022 3.07654 D7 3.02603 -0.00002 -0.00028 -0.00001 -0.00030 3.02574 D8 -1.06990 0.00003 -0.00004 0.00030 0.00026 -1.06964 D9 0.98737 -0.00002 -0.00024 -0.00004 -0.00028 0.98709 D10 -1.07484 0.00000 0.00002 -0.00325 -0.00323 -1.07807 D11 -3.07696 0.00001 0.00000 -0.00312 -0.00312 -3.08008 D12 1.06895 -0.00001 0.00003 -0.00350 -0.00347 1.06548 D13 3.03037 -0.00001 -0.00018 -0.00334 -0.00352 3.02684 D14 1.02825 -0.00001 -0.00020 -0.00321 -0.00341 1.02484 D15 -1.10902 -0.00002 -0.00017 -0.00359 -0.00377 -1.11279 D16 0.93094 -0.00001 -0.00006 -0.00347 -0.00353 0.92741 D17 -1.07118 -0.00001 -0.00007 -0.00334 -0.00341 -1.07459 D18 3.07473 -0.00002 -0.00005 -0.00372 -0.00377 3.07096 D19 -1.04064 -0.00003 0.00021 0.00047 0.00068 -1.03996 D20 -3.14032 -0.00003 0.00025 0.00040 0.00065 -3.13967 D21 1.05450 -0.00002 0.00023 0.00054 0.00077 1.05527 D22 1.14764 0.00001 0.00046 0.00069 0.00115 1.14879 D23 -0.95205 0.00001 0.00050 0.00062 0.00112 -0.95093 D24 -3.04041 0.00002 0.00048 0.00076 0.00124 -3.03918 D25 -3.04997 0.00002 0.00039 0.00095 0.00134 -3.04863 D26 1.13353 0.00003 0.00043 0.00088 0.00131 1.13484 D27 -0.95484 0.00003 0.00041 0.00102 0.00143 -0.95340 D28 -3.11842 0.00002 0.00007 0.00023 0.00030 -3.11812 D29 1.08078 0.00001 0.00001 0.00020 0.00021 1.08099 D30 -1.04445 -0.00003 -0.00002 -0.00014 -0.00016 -1.04460 D31 0.98719 0.00002 0.00022 -0.00055 -0.00033 0.98686 D32 -1.08286 -0.00003 0.00015 -0.00106 -0.00091 -1.08377 D33 3.10847 0.00001 0.00011 -0.00033 -0.00023 3.10825 D34 3.11119 0.00002 0.00026 -0.00079 -0.00053 3.11066 D35 1.04113 -0.00003 0.00019 -0.00130 -0.00111 1.04002 D36 -1.05072 0.00001 0.00015 -0.00058 -0.00043 -1.05114 D37 -1.14109 0.00001 0.00020 -0.00079 -0.00059 -1.14168 D38 3.07204 -0.00004 0.00013 -0.00130 -0.00117 3.07087 D39 0.98019 0.00000 0.00009 -0.00057 -0.00049 0.97971 D40 0.91423 0.00002 0.00005 0.00011 0.00016 0.91440 D41 3.07970 -0.00001 0.00014 -0.00056 -0.00042 3.07928 D42 -1.10686 0.00000 -0.00003 0.00002 -0.00001 -1.10687 D43 3.06790 0.00001 0.00000 0.00028 0.00028 3.06818 D44 -1.04982 -0.00001 0.00009 -0.00039 -0.00030 -1.05012 D45 1.04681 0.00000 -0.00008 0.00018 0.00011 1.04691 D46 -1.21083 0.00001 0.00000 0.00042 0.00042 -1.21041 D47 0.95463 -0.00001 0.00009 -0.00025 -0.00016 0.95448 D48 3.05126 0.00000 -0.00007 0.00033 0.00025 3.05151 D49 -1.22904 0.00005 -0.00043 0.00511 0.00468 -1.22436 D50 2.94467 0.00003 -0.00042 0.00486 0.00444 2.94911 D51 0.91621 0.00001 -0.00050 0.00502 0.00452 0.92073 Item Value Threshold Converged? Maximum Force 0.000420 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007911 0.001800 NO RMS Displacement 0.002480 0.001200 NO Predicted change in Energy=-1.079196D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.351113 1.943913 0.134599 2 6 0 2.354238 1.103122 -0.559280 3 1 0 1.861389 1.406254 -1.482386 4 1 0 3.389219 0.854554 -0.790734 5 6 0 1.665232 -0.102216 0.063126 6 6 0 0.252814 0.240259 0.559144 7 1 0 0.355014 1.005976 1.332409 8 1 0 -0.157250 -0.648305 1.048635 9 6 0 -0.730647 0.717620 -0.503808 10 1 0 -0.830451 -0.013519 -1.307021 11 1 0 -0.379002 1.645583 -0.959236 12 6 0 -2.112351 0.991488 0.051864 13 1 0 -2.083327 1.661260 0.911029 14 1 0 -2.783820 1.390240 -0.707091 15 6 0 1.653389 -1.280134 -0.908394 16 1 0 1.131952 -1.036337 -1.833857 17 1 0 1.156960 -2.144670 -0.461969 18 1 0 2.676704 -1.559548 -1.156591 19 8 0 2.463892 -0.434826 1.200040 20 1 0 2.086541 -1.207346 1.624083 21 8 0 -2.727285 -0.211055 0.577150 22 8 0 -3.049478 -1.038114 -0.374158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090141 0.000000 3 H 1.773005 1.089456 0.000000 4 H 1.766525 1.089286 1.765509 0.000000 5 C 2.159209 1.521498 2.168540 2.148631 0.000000 6 C 2.735970 2.532072 2.848666 3.469376 1.535659 7 H 2.509758 2.754055 3.217524 3.706355 2.134441 8 H 3.721147 3.458389 3.834342 4.268408 2.142634 9 C 3.377662 3.109374 2.854904 4.132115 2.594953 10 H 4.004018 3.456624 3.048362 4.338862 2.848439 11 H 2.956180 2.815107 2.313075 3.854038 2.877311 12 C 4.564698 4.509587 4.279785 5.567405 3.932740 13 H 4.510764 4.708005 4.621066 5.787533 4.228532 14 H 5.232833 5.148197 4.709491 6.196804 4.755494 15 C 3.459643 2.508581 2.754888 2.753878 1.526919 16 H 3.773998 2.774133 2.573297 3.123913 2.180714 17 H 4.300978 3.462816 3.761188 3.753188 2.169260 18 H 3.747989 2.747830 3.093034 2.543505 2.152812 19 O 2.608886 2.339341 3.308776 2.545960 1.428657 20 H 3.495567 3.190140 4.065925 3.432163 1.958418 21 O 5.534426 5.370327 5.283305 6.357536 4.423831 22 O 6.190130 5.815437 5.596402 6.724028 4.826553 6 7 8 9 10 6 C 0.000000 7 H 1.093026 0.000000 8 H 1.094212 1.754876 0.000000 9 C 1.524774 2.152558 2.145837 0.000000 10 H 2.172657 3.067783 2.530863 1.090723 0.000000 11 H 2.163239 2.489882 3.056573 1.091872 1.754247 12 C 2.532920 2.779910 2.739506 1.514226 2.121291 13 H 2.756923 2.559779 3.010449 2.173009 3.048661 14 H 3.485248 3.762912 3.759935 2.170084 2.479134 15 C 2.535128 3.454457 2.739997 3.136613 2.816502 16 H 2.851146 3.847065 3.181409 2.883516 2.274805 17 H 2.747370 3.713419 2.499636 3.428923 3.034093 18 H 3.472505 4.262309 3.704683 4.149898 3.835749 19 O 2.399032 2.557498 2.634175 3.799514 4.161196 20 H 2.567530 2.825252 2.382911 4.021189 4.304118 21 O 3.014133 3.398846 2.649258 2.453054 2.680877 22 O 3.662025 4.322181 3.246733 2.911424 2.616125 11 12 13 14 15 11 H 0.000000 12 C 2.110607 0.000000 13 H 2.530388 1.089772 0.000000 14 H 2.431446 1.088984 1.783944 0.000000 15 C 3.562727 4.501462 5.091675 5.182688 0.000000 16 H 3.200100 4.265385 5.014922 4.742483 1.089870 17 H 4.119766 4.559375 5.183598 5.299568 1.092319 18 H 4.432736 5.559064 6.107909 6.222590 1.089425 19 O 4.131903 4.928963 5.015407 5.874223 2.411836 20 H 4.570737 4.993739 5.111276 5.991848 2.570283 21 O 3.364821 1.449200 2.007915 2.053441 4.747640 22 O 3.830926 2.275739 3.141938 2.465425 4.739298 16 17 18 19 20 16 H 0.000000 17 H 1.763832 0.000000 18 H 1.765984 1.770449 0.000000 19 O 3.367553 2.719175 2.619923 0.000000 20 H 3.591355 2.468666 2.864347 0.958641 0.000000 21 O 4.624690 4.461614 5.833300 5.233200 5.026090 22 O 4.428891 4.350437 5.802866 5.765354 5.513647 21 22 21 O 0.000000 22 O 1.301085 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.341851 1.944928 0.131153 2 6 0 2.342870 1.103941 -0.562496 3 1 0 1.847900 1.407051 -1.484474 4 1 0 3.377161 0.854813 -0.796422 5 6 0 1.654819 -0.100892 0.061938 6 6 0 0.243787 0.242397 0.561328 7 1 0 0.348253 1.008281 1.334125 8 1 0 -0.165497 -0.645834 1.052074 9 6 0 -0.742053 0.719932 -0.499339 10 1 0 -0.844180 -0.011384 -1.302100 11 1 0 -0.391084 1.647599 -0.955889 12 6 0 -2.122257 0.994616 0.059648 13 1 0 -2.090803 1.664614 0.918552 14 1 0 -2.795398 1.393478 -0.697767 15 6 0 1.640027 -1.279076 -0.909219 16 1 0 1.116434 -1.035288 -1.833467 17 1 0 1.144282 -2.143250 -0.461334 18 1 0 2.662595 -1.559049 -1.159851 19 8 0 2.456110 -0.433568 1.196981 20 1 0 2.079432 -1.205788 1.622165 21 8 0 -2.736474 -0.207486 0.586781 22 8 0 -3.061398 -1.034656 -0.363501 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0221609 0.7494446 0.7169364 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 488.1616826998 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 = 488.1468241005 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.71D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r043-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001038 0.000036 -0.000211 Ang= 0.12 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045888826 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000006754 -0.000018993 -0.000006216 2 6 -0.000006334 0.000008433 -0.000046806 3 1 0.000012026 -0.000002972 0.000011051 4 1 -0.000026880 -0.000000076 0.000012295 5 6 0.000047245 0.000026583 0.000025285 6 6 -0.000023639 0.000011149 -0.000017948 7 1 0.000014270 -0.000009113 -0.000027815 8 1 0.000004879 0.000016103 -0.000017032 9 6 0.000021632 -0.000004872 -0.000011363 10 1 -0.000002087 0.000022513 0.000031569 11 1 -0.000018280 -0.000011945 0.000026930 12 6 0.000032312 -0.000036023 -0.000014737 13 1 0.000018897 -0.000004677 -0.000017203 14 1 0.000002008 -0.000006260 0.000023640 15 6 -0.000011586 0.000010928 -0.000004927 16 1 -0.000004783 0.000003983 0.000022545 17 1 0.000009901 0.000018213 0.000002461 18 1 -0.000018671 0.000010946 0.000008899 19 8 -0.000025471 -0.000053113 0.000010650 20 1 0.000013960 0.000014101 -0.000004081 21 8 0.000015919 0.000166729 0.000142580 22 8 -0.000048564 -0.000161637 -0.000149777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166729 RMS 0.000043061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000225101 RMS 0.000026791 Search for a local minimum. Step number 5 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.16D-06 DEPred=-1.08D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-02 DXNew= 5.3756D-01 4.1671D-02 Trust test= 1.07D+00 RLast= 1.39D-02 DXMaxT set to 3.20D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00245 0.00280 0.00315 0.00361 0.00451 Eigenvalues --- 0.00611 0.01112 0.03190 0.03515 0.04299 Eigenvalues --- 0.04765 0.04803 0.04901 0.05332 0.05428 Eigenvalues --- 0.05532 0.05614 0.05710 0.06298 0.06906 Eigenvalues --- 0.08425 0.08851 0.11758 0.12201 0.12582 Eigenvalues --- 0.14089 0.15912 0.16000 0.16000 0.16000 Eigenvalues --- 0.16059 0.16067 0.16208 0.16491 0.16962 Eigenvalues --- 0.21021 0.22285 0.22662 0.26669 0.28670 Eigenvalues --- 0.29100 0.29523 0.30537 0.31464 0.33851 Eigenvalues --- 0.33938 0.33990 0.34063 0.34145 0.34259 Eigenvalues --- 0.34304 0.34330 0.34350 0.34370 0.34533 Eigenvalues --- 0.35705 0.37451 0.40161 0.51848 0.56704 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.39564730D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.98460 0.02019 -0.00622 0.00143 Iteration 1 RMS(Cart)= 0.00142113 RMS(Int)= 0.00000109 Iteration 2 RMS(Cart)= 0.00000131 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06007 -0.00002 0.00000 0.00000 0.00000 2.06007 R2 2.05877 -0.00002 0.00000 -0.00001 0.00000 2.05877 R3 2.05845 -0.00003 0.00000 -0.00001 -0.00001 2.05844 R4 2.87521 -0.00001 0.00000 -0.00003 -0.00002 2.87519 R5 2.90197 -0.00003 -0.00001 0.00004 0.00003 2.90200 R6 2.88546 -0.00005 0.00000 -0.00010 -0.00009 2.88536 R7 2.69977 0.00001 0.00002 -0.00024 -0.00022 2.69955 R8 2.06552 -0.00002 0.00000 -0.00001 -0.00001 2.06551 R9 2.06776 -0.00002 0.00000 0.00000 0.00000 2.06776 R10 2.88141 -0.00004 0.00000 -0.00012 -0.00012 2.88128 R11 2.06117 -0.00004 0.00001 -0.00008 -0.00008 2.06109 R12 2.06334 -0.00003 0.00000 -0.00003 -0.00002 2.06331 R13 2.86147 -0.00003 0.00001 -0.00007 -0.00006 2.86141 R14 2.05937 -0.00002 0.00000 0.00000 0.00000 2.05937 R15 2.05788 -0.00002 0.00000 0.00004 0.00004 2.05793 R16 2.73859 0.00001 0.00000 -0.00010 -0.00010 2.73849 R17 2.05956 -0.00002 0.00000 -0.00002 -0.00001 2.05954 R18 2.06418 -0.00002 0.00000 -0.00001 -0.00001 2.06417 R19 2.05871 -0.00002 0.00000 0.00001 0.00001 2.05873 R20 1.81157 -0.00002 0.00000 0.00003 0.00004 1.81160 R21 2.45869 0.00023 0.00000 0.00042 0.00041 2.45911 A1 1.90014 0.00000 0.00000 0.00006 0.00005 1.90019 A2 1.89017 0.00001 0.00000 0.00001 0.00001 1.89018 A3 1.92765 -0.00002 0.00000 -0.00011 -0.00010 1.92755 A4 1.88944 0.00000 0.00000 0.00007 0.00007 1.88951 A5 1.94140 0.00001 0.00000 -0.00001 0.00000 1.94140 A6 1.91391 -0.00001 -0.00001 -0.00002 -0.00002 1.91388 A7 1.95192 0.00001 -0.00001 0.00006 0.00004 1.95196 A8 1.93303 0.00000 0.00000 -0.00010 -0.00010 1.93294 A9 1.83053 0.00001 0.00001 0.00025 0.00026 1.83079 A10 1.95026 -0.00002 -0.00002 -0.00025 -0.00027 1.94999 A11 1.88498 0.00001 0.00000 0.00014 0.00014 1.88513 A12 1.90823 0.00000 0.00002 -0.00006 -0.00004 1.90819 A13 1.87417 -0.00001 0.00000 -0.00004 -0.00003 1.87414 A14 1.88396 0.00000 0.00000 -0.00010 -0.00010 1.88386 A15 2.02403 0.00000 -0.00002 0.00004 0.00002 2.02405 A16 1.86236 0.00001 0.00001 0.00010 0.00011 1.86247 A17 1.91152 0.00001 0.00001 0.00010 0.00011 1.91163 A18 1.90114 -0.00001 0.00000 -0.00010 -0.00010 1.90104 A19 1.94177 0.00000 0.00000 0.00006 0.00005 1.94182 A20 1.92743 0.00000 0.00000 0.00007 0.00006 1.92749 A21 1.97071 0.00001 0.00000 -0.00007 -0.00007 1.97064 A22 1.86712 0.00001 -0.00001 0.00016 0.00016 1.86728 A23 1.88386 -0.00001 0.00001 -0.00002 -0.00001 1.88385 A24 1.86839 -0.00001 0.00001 -0.00019 -0.00018 1.86821 A25 1.95646 -0.00003 0.00001 -0.00020 -0.00019 1.95627 A26 1.95316 0.00000 0.00000 -0.00011 -0.00011 1.95305 A27 1.94994 0.00006 0.00000 0.00042 0.00041 1.95035 A28 1.91860 0.00001 0.00000 -0.00014 -0.00013 1.91847 A29 1.80856 -0.00001 -0.00002 0.00000 -0.00001 1.80854 A30 1.87007 -0.00003 0.00000 0.00004 0.00005 1.87011 A31 1.95134 -0.00001 0.00000 -0.00007 -0.00007 1.95127 A32 1.93270 -0.00001 0.00001 -0.00014 -0.00013 1.93257 A33 1.91296 0.00000 -0.00001 0.00000 0.00000 1.91296 A34 1.88247 0.00001 0.00000 0.00006 0.00006 1.88253 A35 1.88949 0.00001 0.00000 0.00011 0.00011 1.88960 A36 1.89337 0.00001 0.00000 0.00004 0.00004 1.89341 A37 1.89607 0.00001 0.00001 -0.00003 -0.00002 1.89605 A38 1.94715 0.00004 -0.00003 0.00022 0.00019 1.94734 D1 0.94400 0.00002 0.00004 -0.00033 -0.00029 0.94370 D2 3.13181 -0.00001 0.00001 -0.00070 -0.00069 3.13112 D3 -1.09465 0.00000 0.00004 -0.00067 -0.00063 -1.09529 D4 -1.16800 0.00001 0.00004 -0.00033 -0.00029 -1.16829 D5 1.01981 -0.00001 0.00001 -0.00069 -0.00068 1.01913 D6 3.07654 -0.00001 0.00004 -0.00067 -0.00063 3.07591 D7 3.02574 0.00001 0.00004 -0.00040 -0.00036 3.02538 D8 -1.06964 -0.00002 0.00001 -0.00076 -0.00075 -1.07039 D9 0.98709 -0.00001 0.00004 -0.00074 -0.00070 0.98639 D10 -1.07807 -0.00001 0.00006 0.00093 0.00098 -1.07709 D11 -3.08008 -0.00001 0.00005 0.00087 0.00092 -3.07915 D12 1.06548 0.00000 0.00006 0.00106 0.00112 1.06659 D13 3.02684 0.00000 0.00008 0.00121 0.00128 3.02813 D14 1.02484 0.00000 0.00007 0.00115 0.00123 1.02606 D15 -1.11279 0.00001 0.00008 0.00134 0.00142 -1.11138 D16 0.92741 0.00002 0.00007 0.00134 0.00140 0.92882 D17 -1.07459 0.00001 0.00006 0.00129 0.00134 -1.07325 D18 3.07096 0.00002 0.00007 0.00147 0.00154 3.07250 D19 -1.03996 0.00000 -0.00004 -0.00075 -0.00080 -1.04075 D20 -3.13967 0.00001 -0.00005 -0.00069 -0.00074 -3.14041 D21 1.05527 0.00001 -0.00005 -0.00066 -0.00070 1.05456 D22 1.14879 -0.00001 -0.00008 -0.00094 -0.00102 1.14777 D23 -0.95093 0.00000 -0.00008 -0.00088 -0.00096 -0.95189 D24 -3.03918 0.00000 -0.00008 -0.00085 -0.00092 -3.04010 D25 -3.04863 -0.00001 -0.00007 -0.00096 -0.00103 -3.04966 D26 1.13484 -0.00001 -0.00007 -0.00090 -0.00097 1.13387 D27 -0.95340 -0.00001 -0.00007 -0.00086 -0.00094 -0.95434 D28 -3.11812 0.00000 -0.00001 0.00022 0.00021 -3.11792 D29 1.08099 -0.00001 0.00000 -0.00005 -0.00005 1.08094 D30 -1.04460 0.00001 0.00001 0.00021 0.00021 -1.04439 D31 0.98686 0.00000 0.00000 -0.00168 -0.00169 0.98518 D32 -1.08377 -0.00001 0.00001 -0.00196 -0.00195 -1.08573 D33 3.10825 -0.00001 0.00001 -0.00172 -0.00172 3.10653 D34 3.11066 0.00000 -0.00001 -0.00162 -0.00163 3.10903 D35 1.04002 -0.00001 0.00001 -0.00190 -0.00189 1.03813 D36 -1.05114 -0.00001 0.00000 -0.00166 -0.00166 -1.05280 D37 -1.14168 0.00001 0.00001 -0.00150 -0.00149 -1.14317 D38 3.07087 0.00000 0.00002 -0.00178 -0.00176 3.06911 D39 0.97971 0.00000 0.00002 -0.00154 -0.00152 0.97818 D40 0.91440 0.00001 -0.00001 0.00039 0.00037 0.91477 D41 3.07928 -0.00001 0.00000 -0.00003 -0.00003 3.07925 D42 -1.10687 0.00000 0.00000 0.00024 0.00025 -1.10662 D43 3.06818 0.00001 -0.00001 0.00040 0.00038 3.06856 D44 -1.05012 -0.00001 0.00000 -0.00002 -0.00002 -1.05014 D45 1.04691 0.00000 0.00000 0.00025 0.00026 1.04717 D46 -1.21041 0.00001 -0.00001 0.00048 0.00046 -1.20995 D47 0.95448 -0.00001 0.00000 0.00007 0.00007 0.95454 D48 3.05151 0.00000 0.00000 0.00033 0.00034 3.05185 D49 -1.22436 0.00000 -0.00006 0.00255 0.00250 -1.22187 D50 2.94911 0.00001 -0.00005 0.00257 0.00252 2.95163 D51 0.92073 0.00002 -0.00005 0.00270 0.00265 0.92338 Item Value Threshold Converged? Maximum Force 0.000225 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.006860 0.001800 NO RMS Displacement 0.001421 0.001200 NO Predicted change in Energy=-2.378982D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.352315 1.943619 0.134746 2 6 0 2.355117 1.102795 -0.559094 3 1 0 1.862692 1.406125 -1.482360 4 1 0 3.390003 0.853519 -0.790186 5 6 0 1.665174 -0.101999 0.063296 6 6 0 0.252992 0.241508 0.559316 7 1 0 0.355714 1.007864 1.331872 8 1 0 -0.157268 -0.646523 1.049608 9 6 0 -0.730533 0.718145 -0.503808 10 1 0 -0.829574 -0.012945 -1.307105 11 1 0 -0.379711 1.646564 -0.958910 12 6 0 -2.112551 0.990782 0.051603 13 1 0 -2.084092 1.660781 0.910611 14 1 0 -2.784121 1.389091 -0.707528 15 6 0 1.652017 -1.279610 -0.908500 16 1 0 1.129850 -1.035289 -1.833405 17 1 0 1.155568 -2.143976 -0.461779 18 1 0 2.675012 -1.559417 -1.157598 19 8 0 2.463524 -0.435767 1.199942 20 1 0 2.085481 -1.208139 1.623680 21 8 0 -2.726918 -0.211920 0.577047 22 8 0 -3.045848 -1.041010 -0.373891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090141 0.000000 3 H 1.773037 1.089454 0.000000 4 H 1.766526 1.089280 1.765546 0.000000 5 C 2.159125 1.521486 2.168526 2.148600 0.000000 6 C 2.735799 2.532110 2.848843 3.469373 1.535672 7 H 2.509016 2.753611 3.217063 3.705922 2.134424 8 H 3.720727 3.458340 3.834640 4.268266 2.142571 9 C 3.378385 3.110023 2.855818 4.132693 2.594929 10 H 4.003934 3.456393 3.048405 4.338524 2.847753 11 H 2.957750 2.816881 2.315207 3.855921 2.878182 12 C 4.566162 4.510604 4.281134 5.568262 3.932621 13 H 4.512612 4.709348 4.622582 5.788790 4.228750 14 H 5.234491 5.149346 4.711000 6.197860 4.755391 15 C 3.459478 2.508443 2.754428 2.754058 1.526869 16 H 3.773848 2.774265 2.573090 3.124770 2.180614 17 H 4.300752 3.462644 3.760961 3.753068 2.169117 18 H 3.747738 2.747346 3.091888 2.543317 2.152771 19 O 2.609307 2.339473 3.308823 2.545827 1.428540 20 H 3.495955 3.190238 4.065894 3.432049 1.958316 21 O 5.535394 5.370882 5.284293 6.357767 4.423403 22 O 6.189256 5.813830 5.595618 6.721809 4.823547 6 7 8 9 10 6 C 0.000000 7 H 1.093022 0.000000 8 H 1.094211 1.754941 0.000000 9 C 1.524709 2.152577 2.145705 0.000000 10 H 2.172607 3.067761 2.531307 1.090683 0.000000 11 H 2.163216 2.489270 3.056448 1.091859 1.754306 12 C 2.532780 2.780595 2.738596 1.514194 2.121223 13 H 2.756757 2.560549 3.009256 2.172847 3.048514 14 H 3.485096 3.763382 3.759203 2.169998 2.479002 15 C 2.534867 3.454303 2.740164 3.135498 2.814537 16 H 2.850299 3.846133 3.181129 2.881560 2.271898 17 H 2.747327 3.713630 2.500039 3.427956 3.032599 18 H 3.472362 4.262339 3.704989 4.148791 3.833543 19 O 2.399073 2.558190 2.633547 3.799510 4.160355 20 H 2.567559 2.826290 2.382204 4.020785 4.302968 21 O 3.014262 3.400037 2.648640 2.453329 2.681331 22 O 3.660338 4.321821 3.244359 2.910703 2.615278 11 12 13 14 15 11 H 0.000000 12 C 2.110431 0.000000 13 H 2.529866 1.089772 0.000000 14 H 2.431187 1.089008 1.783881 0.000000 15 C 3.562718 4.499827 5.090538 5.180895 0.000000 16 H 3.199352 4.262790 5.012768 4.739661 1.089863 17 H 4.119759 4.557506 5.182184 5.297556 1.092313 18 H 4.432733 5.557557 6.107064 6.220803 1.089431 19 O 4.132883 4.928912 5.015978 5.874208 2.411668 20 H 4.571244 4.993010 5.111214 5.991089 2.570007 21 O 3.364893 1.449148 2.007860 2.053446 4.745722 22 O 3.830613 2.276020 3.142388 2.466821 4.734202 16 17 18 19 20 16 H 0.000000 17 H 1.763861 0.000000 18 H 1.766055 1.770475 0.000000 19 O 3.367389 2.718463 2.620174 0.000000 20 H 3.590898 2.467725 2.864690 0.958660 0.000000 21 O 4.621999 4.459338 5.831431 5.232474 5.024647 22 O 4.423423 4.344670 5.797515 5.761636 5.508971 21 22 21 O 0.000000 22 O 1.301303 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.343329 1.944235 0.131774 2 6 0 2.343776 1.103382 -0.562037 3 1 0 1.849334 1.407063 -1.484108 4 1 0 3.377898 0.853287 -0.795648 5 6 0 1.654413 -0.100846 0.062087 6 6 0 0.243718 0.243786 0.561543 7 1 0 0.348928 1.010092 1.333815 8 1 0 -0.166038 -0.643904 1.052874 9 6 0 -0.742029 0.721153 -0.499192 10 1 0 -0.843606 -0.009891 -1.302215 11 1 0 -0.391594 1.649279 -0.955188 12 6 0 -2.122471 0.994894 0.059585 13 1 0 -2.091388 1.664904 0.918493 14 1 0 -2.795583 1.393699 -0.697919 15 6 0 1.637958 -1.278485 -0.909626 16 1 0 1.113724 -1.033790 -1.833262 17 1 0 1.141926 -2.142443 -0.461658 18 1 0 2.660122 -1.559102 -1.161212 19 8 0 2.455277 -0.435195 1.196792 20 1 0 2.077667 -1.207254 1.621484 21 8 0 -2.736494 -0.207306 0.586578 22 8 0 -3.058397 -1.036183 -0.363544 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0209598 0.7499035 0.7172718 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 488.1927138363 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 = 488.1778535500 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.71D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r043-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000132 0.000016 0.000044 Ang= -0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045888998 A.U. after 13 cycles NFock= 13 Conv=0.29D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000001009 -0.000008095 -0.000013909 2 6 -0.000008579 0.000015777 -0.000004854 3 1 0.000004939 -0.000000100 0.000014117 4 1 -0.000024851 0.000000766 0.000005171 5 6 -0.000017026 0.000000997 -0.000047590 6 6 0.000019747 0.000000918 0.000006208 7 1 -0.000004919 -0.000014914 -0.000014877 8 1 0.000009555 0.000015659 -0.000011646 9 6 -0.000000073 0.000002513 -0.000000066 10 1 -0.000000565 0.000018611 0.000021496 11 1 -0.000002481 -0.000013087 0.000006573 12 6 0.000004325 0.000012746 -0.000046757 13 1 -0.000001761 -0.000015718 -0.000007993 14 1 0.000002963 -0.000012339 0.000025705 15 6 0.000010009 -0.000008091 -0.000013653 16 1 0.000012874 -0.000012100 0.000015782 17 1 0.000004894 0.000008226 -0.000008530 18 1 -0.000025894 0.000003412 0.000005699 19 8 -0.000002055 -0.000041000 0.000060980 20 1 0.000024097 0.000033170 -0.000011223 21 8 -0.000011386 0.000011118 0.000035022 22 8 0.000005177 0.000001531 -0.000015655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060980 RMS 0.000017708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053785 RMS 0.000011817 Search for a local minimum. Step number 6 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.73D-07 DEPred=-2.38D-07 R= 7.26D-01 Trust test= 7.26D-01 RLast= 8.51D-03 DXMaxT set to 3.20D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00220 0.00290 0.00355 0.00396 0.00450 Eigenvalues --- 0.00551 0.01112 0.03215 0.03506 0.04326 Eigenvalues --- 0.04761 0.04809 0.04894 0.05359 0.05430 Eigenvalues --- 0.05532 0.05612 0.05710 0.06424 0.06984 Eigenvalues --- 0.08419 0.08855 0.11815 0.12205 0.12617 Eigenvalues --- 0.14100 0.15887 0.15984 0.16000 0.16000 Eigenvalues --- 0.16059 0.16068 0.16322 0.16893 0.17032 Eigenvalues --- 0.20698 0.22258 0.22861 0.26853 0.28675 Eigenvalues --- 0.29351 0.29531 0.30631 0.31161 0.33858 Eigenvalues --- 0.33945 0.33983 0.34050 0.34105 0.34270 Eigenvalues --- 0.34301 0.34329 0.34356 0.34367 0.34529 Eigenvalues --- 0.35756 0.37609 0.41982 0.52412 0.54716 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.92900750D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.84076 0.18698 -0.03077 0.00136 0.00167 Iteration 1 RMS(Cart)= 0.00075315 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06007 -0.00001 0.00000 -0.00004 -0.00003 2.06003 R2 2.05877 -0.00002 0.00000 -0.00004 -0.00004 2.05873 R3 2.05844 -0.00002 0.00001 -0.00007 -0.00006 2.05838 R4 2.87519 -0.00001 -0.00001 -0.00002 -0.00002 2.87517 R5 2.90200 -0.00002 0.00000 -0.00005 -0.00005 2.90195 R6 2.88536 0.00001 0.00001 0.00000 0.00001 2.88537 R7 2.69955 0.00005 0.00001 0.00007 0.00009 2.69963 R8 2.06551 -0.00002 0.00001 -0.00006 -0.00005 2.06546 R9 2.06776 -0.00002 0.00000 -0.00006 -0.00005 2.06771 R10 2.88128 -0.00001 0.00001 -0.00004 -0.00003 2.88125 R11 2.06109 -0.00003 0.00001 -0.00009 -0.00008 2.06101 R12 2.06331 -0.00001 0.00001 -0.00005 -0.00004 2.06328 R13 2.86141 0.00000 0.00000 -0.00002 -0.00002 2.86139 R14 2.05937 -0.00002 0.00000 -0.00004 -0.00004 2.05933 R15 2.05793 -0.00002 0.00000 -0.00005 -0.00005 2.05788 R16 2.73849 0.00000 0.00002 -0.00003 -0.00002 2.73848 R17 2.05954 -0.00002 0.00000 -0.00006 -0.00005 2.05949 R18 2.06417 -0.00001 0.00000 -0.00003 -0.00003 2.06414 R19 2.05873 -0.00003 0.00000 -0.00007 -0.00006 2.05867 R20 1.81160 -0.00004 0.00000 -0.00005 -0.00005 1.81155 R21 2.45911 0.00001 -0.00004 0.00012 0.00008 2.45919 A1 1.90019 -0.00001 0.00000 -0.00001 -0.00002 1.90017 A2 1.89018 0.00000 0.00000 0.00000 0.00001 1.89018 A3 1.92755 0.00001 0.00001 0.00001 0.00002 1.92757 A4 1.88951 0.00000 0.00000 0.00003 0.00002 1.88954 A5 1.94140 0.00000 -0.00002 0.00004 0.00002 1.94142 A6 1.91388 -0.00001 0.00001 -0.00006 -0.00005 1.91383 A7 1.95196 -0.00002 0.00000 -0.00014 -0.00014 1.95183 A8 1.93294 0.00001 0.00002 0.00002 0.00004 1.93297 A9 1.83079 0.00001 -0.00006 0.00013 0.00007 1.83086 A10 1.94999 0.00001 0.00005 -0.00003 0.00002 1.95001 A11 1.88513 0.00000 -0.00002 0.00000 -0.00002 1.88510 A12 1.90819 0.00000 0.00000 0.00003 0.00003 1.90822 A13 1.87414 0.00000 0.00000 -0.00004 -0.00004 1.87410 A14 1.88386 0.00000 0.00002 -0.00001 0.00001 1.88387 A15 2.02405 0.00001 -0.00001 0.00005 0.00004 2.02409 A16 1.86247 0.00000 -0.00001 0.00003 0.00002 1.86248 A17 1.91163 -0.00001 -0.00002 -0.00004 -0.00007 1.91156 A18 1.90104 0.00000 0.00002 0.00002 0.00004 1.90108 A19 1.94182 0.00000 0.00000 0.00002 0.00002 1.94184 A20 1.92749 -0.00001 0.00000 -0.00003 -0.00003 1.92746 A21 1.97064 0.00002 -0.00001 0.00006 0.00005 1.97070 A22 1.86728 0.00000 -0.00001 0.00003 0.00002 1.86729 A23 1.88385 -0.00001 0.00001 -0.00002 -0.00001 1.88384 A24 1.86821 0.00000 0.00002 -0.00006 -0.00005 1.86816 A25 1.95627 0.00000 0.00004 -0.00009 -0.00005 1.95622 A26 1.95305 0.00001 0.00000 0.00008 0.00009 1.95314 A27 1.95035 0.00002 -0.00007 0.00019 0.00012 1.95047 A28 1.91847 0.00000 0.00003 -0.00005 -0.00003 1.91844 A29 1.80854 -0.00001 0.00000 -0.00009 -0.00009 1.80845 A30 1.87011 -0.00001 0.00000 -0.00005 -0.00005 1.87006 A31 1.95127 0.00001 0.00000 0.00004 0.00004 1.95131 A32 1.93257 0.00000 0.00001 -0.00001 0.00000 1.93257 A33 1.91296 0.00000 0.00000 0.00000 0.00000 1.91296 A34 1.88253 -0.00001 0.00000 -0.00002 -0.00002 1.88251 A35 1.88960 -0.00001 -0.00001 0.00001 -0.00001 1.88959 A36 1.89341 0.00000 0.00000 -0.00001 -0.00002 1.89339 A37 1.89605 0.00002 -0.00003 0.00013 0.00009 1.89615 A38 1.94734 -0.00004 -0.00006 -0.00003 -0.00009 1.94725 D1 0.94370 0.00000 0.00004 0.00009 0.00013 0.94383 D2 3.13112 0.00000 0.00012 -0.00003 0.00009 3.13121 D3 -1.09529 0.00001 0.00010 0.00009 0.00018 -1.09510 D4 -1.16829 0.00000 0.00004 0.00008 0.00013 -1.16816 D5 1.01913 0.00000 0.00013 -0.00005 0.00008 1.01921 D6 3.07591 0.00000 0.00010 0.00008 0.00018 3.07609 D7 3.02538 0.00000 0.00005 0.00007 0.00012 3.02549 D8 -1.07039 0.00000 0.00014 -0.00006 0.00007 -1.07032 D9 0.98639 0.00000 0.00011 0.00006 0.00017 0.98656 D10 -1.07709 0.00000 -0.00023 -0.00091 -0.00115 -1.07823 D11 -3.07915 0.00000 -0.00023 -0.00092 -0.00115 -3.08031 D12 1.06659 -0.00001 -0.00026 -0.00097 -0.00124 1.06536 D13 3.02813 0.00000 -0.00030 -0.00081 -0.00111 3.02702 D14 1.02606 0.00000 -0.00029 -0.00082 -0.00111 1.02495 D15 -1.11138 -0.00001 -0.00033 -0.00087 -0.00120 -1.11257 D16 0.92882 0.00000 -0.00031 -0.00083 -0.00115 0.92767 D17 -1.07325 0.00000 -0.00031 -0.00084 -0.00115 -1.07440 D18 3.07250 -0.00001 -0.00035 -0.00089 -0.00124 3.07126 D19 -1.04075 0.00001 0.00013 0.00011 0.00024 -1.04051 D20 -3.14041 0.00001 0.00013 0.00012 0.00024 -3.14017 D21 1.05456 0.00001 0.00012 0.00014 0.00027 1.05483 D22 1.14777 0.00000 0.00019 -0.00008 0.00011 1.14788 D23 -0.95189 0.00000 0.00018 -0.00007 0.00011 -0.95178 D24 -3.04010 0.00000 0.00018 -0.00005 0.00013 -3.03996 D25 -3.04966 0.00000 0.00019 -0.00008 0.00011 -3.04954 D26 1.13387 0.00000 0.00019 -0.00007 0.00011 1.13398 D27 -0.95434 0.00000 0.00018 -0.00005 0.00014 -0.95421 D28 -3.11792 -0.00001 -0.00002 -0.00001 -0.00003 -3.11795 D29 1.08094 0.00001 0.00001 0.00008 0.00010 1.08104 D30 -1.04439 0.00000 -0.00004 0.00010 0.00007 -1.04433 D31 0.98518 0.00000 0.00028 -0.00014 0.00014 0.98532 D32 -1.08573 0.00000 0.00030 -0.00017 0.00013 -1.08559 D33 3.10653 0.00000 0.00029 -0.00011 0.00018 3.10671 D34 3.10903 0.00000 0.00026 -0.00020 0.00007 3.10910 D35 1.03813 0.00000 0.00029 -0.00023 0.00005 1.03818 D36 -1.05280 0.00000 0.00027 -0.00017 0.00010 -1.05270 D37 -1.14317 0.00000 0.00025 -0.00018 0.00007 -1.14310 D38 3.06911 0.00000 0.00027 -0.00021 0.00006 3.06917 D39 0.97818 0.00000 0.00025 -0.00014 0.00011 0.97829 D40 0.91477 0.00000 -0.00006 0.00007 0.00001 0.91478 D41 3.07925 0.00000 0.00000 0.00000 0.00000 3.07926 D42 -1.10662 0.00000 -0.00004 0.00012 0.00008 -1.10654 D43 3.06856 0.00000 -0.00007 0.00013 0.00006 3.06862 D44 -1.05014 0.00000 0.00000 0.00005 0.00005 -1.05009 D45 1.04717 0.00000 -0.00004 0.00017 0.00013 1.04730 D46 -1.20995 0.00000 -0.00007 0.00012 0.00005 -1.20990 D47 0.95454 0.00000 0.00000 0.00005 0.00004 0.95458 D48 3.05185 0.00000 -0.00005 0.00017 0.00012 3.05197 D49 -1.22187 0.00000 -0.00031 0.00080 0.00049 -1.22138 D50 2.95163 0.00000 -0.00032 0.00086 0.00054 2.95217 D51 0.92338 0.00001 -0.00035 0.00098 0.00063 0.92401 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002155 0.001800 NO RMS Displacement 0.000753 0.001200 YES Predicted change in Energy=-4.843417D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.351465 1.943761 0.134027 2 6 0 2.354455 1.102764 -0.559574 3 1 0 1.861721 1.405660 -1.482795 4 1 0 3.389358 0.853824 -0.790795 5 6 0 1.665163 -0.102150 0.063275 6 6 0 0.252930 0.241035 0.559284 7 1 0 0.355574 1.006836 1.332361 8 1 0 -0.157430 -0.647300 1.048879 9 6 0 -0.730401 0.718541 -0.503605 10 1 0 -0.829464 -0.011941 -1.307397 11 1 0 -0.379382 1.647214 -0.957989 12 6 0 -2.112445 0.991054 0.051772 13 1 0 -2.083947 1.660485 0.911196 14 1 0 -2.783885 1.389969 -0.707118 15 6 0 1.652365 -1.280088 -0.908137 16 1 0 1.130168 -1.036269 -1.833125 17 1 0 1.156163 -2.144434 -0.461145 18 1 0 2.675414 -1.559691 -1.157099 19 8 0 2.463728 -0.435229 1.200028 20 1 0 2.086109 -1.207604 1.624075 21 8 0 -2.727195 -0.211767 0.576470 22 8 0 -3.045622 -1.040471 -0.375032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090122 0.000000 3 H 1.772996 1.089435 0.000000 4 H 1.766489 1.089248 1.765520 0.000000 5 C 2.159113 1.521474 2.168515 2.148527 0.000000 6 C 2.735684 2.531961 2.848621 3.469208 1.535644 7 H 2.509465 2.753932 3.217552 3.706083 2.134351 8 H 3.720902 3.458238 3.834187 4.268194 2.142534 9 C 3.377223 3.109195 2.854827 4.131972 2.594921 10 H 4.002597 3.455307 3.046774 4.337613 2.847814 11 H 2.956005 2.815852 2.314370 3.854974 2.878093 12 C 4.565184 4.509924 4.280279 5.567638 3.932626 13 H 4.511886 4.708888 4.622167 5.788311 4.228673 14 H 5.233166 5.148474 4.709944 6.197046 4.755413 15 C 3.459487 2.508468 2.754506 2.753996 1.526873 16 H 3.773835 2.774216 2.573115 3.124554 2.180626 17 H 4.300734 3.462641 3.760950 3.753049 2.169106 18 H 3.747816 2.747493 3.092164 2.543412 2.152753 19 O 2.609321 2.339565 3.308901 2.545943 1.428585 20 H 3.495963 3.190318 4.065973 3.432133 1.958397 21 O 5.534875 5.370451 5.283445 6.357446 4.423595 22 O 6.188160 5.812773 5.593988 6.720876 4.823282 6 7 8 9 10 6 C 0.000000 7 H 1.092994 0.000000 8 H 1.094184 1.754908 0.000000 9 C 1.524692 2.152493 2.145700 0.000000 10 H 2.172572 3.067661 2.531275 1.090641 0.000000 11 H 2.163163 2.489166 3.056400 1.091839 1.754267 12 C 2.532804 2.780517 2.738706 1.514184 2.121174 13 H 2.756750 2.560449 3.009368 2.172788 3.048425 14 H 3.485121 3.763306 3.759290 2.170030 2.479001 15 C 2.534868 3.454202 2.739651 3.136197 2.815507 16 H 2.850381 3.846371 3.180433 2.882481 2.272839 17 H 2.747283 3.713234 2.499422 3.428929 3.034203 18 H 3.472321 4.262174 3.704565 4.149334 3.834357 19 O 2.399066 2.557612 2.634063 3.799475 4.160706 20 H 2.567660 2.825525 2.382909 4.021167 4.303917 21 O 3.014377 3.399975 2.648878 2.453410 2.681468 22 O 3.660006 4.321433 3.244034 2.910481 2.615059 11 12 13 14 15 11 H 0.000000 12 C 2.110372 0.000000 13 H 2.529738 1.089752 0.000000 14 H 2.431202 1.088981 1.783826 0.000000 15 C 3.563646 4.500367 5.090871 5.181691 0.000000 16 H 3.200888 4.263498 5.013414 4.740711 1.089834 17 H 4.120843 4.558308 5.182571 5.298725 1.092297 18 H 4.433471 5.557991 6.107282 6.221489 1.089399 19 O 4.132418 4.928908 5.015654 5.874181 2.411733 20 H 4.571180 4.993404 5.111115 5.991551 2.570113 21 O 3.364907 1.449139 2.007769 2.053380 4.746147 22 O 3.830447 2.275977 3.142350 2.466947 4.734205 16 17 18 19 20 16 H 0.000000 17 H 1.763812 0.000000 18 H 1.766003 1.770423 0.000000 19 O 3.367439 2.718566 2.620166 0.000000 20 H 3.591017 2.467912 2.864642 0.958631 0.000000 21 O 4.622251 4.460081 5.831839 5.233015 5.025640 22 O 4.423039 4.345244 5.797540 5.761950 5.509902 21 22 21 O 0.000000 22 O 1.301346 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.342224 1.944662 0.130163 2 6 0 2.342894 1.103363 -0.563077 3 1 0 1.847995 1.406178 -1.485165 4 1 0 3.377041 0.853651 -0.796838 5 6 0 1.654419 -0.100834 0.062058 6 6 0 0.243683 0.243482 0.561530 7 1 0 0.348801 1.009551 1.334009 8 1 0 -0.165998 -0.644375 1.052561 9 6 0 -0.742056 0.721165 -0.499046 10 1 0 -0.843649 -0.009601 -1.302264 11 1 0 -0.391600 1.649413 -0.954731 12 6 0 -2.122497 0.994815 0.059748 13 1 0 -2.091366 1.664599 0.918805 14 1 0 -2.795619 1.393836 -0.697595 15 6 0 1.638372 -1.279184 -0.908805 16 1 0 1.113967 -1.035428 -1.832559 17 1 0 1.142756 -2.143015 -0.460169 18 1 0 2.660599 -1.559559 -1.160263 19 8 0 2.455675 -0.433939 1.196909 20 1 0 2.078643 -1.205884 1.622256 21 8 0 -2.736681 -0.207379 0.586541 22 8 0 -3.058079 -1.036289 -0.363782 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0208144 0.7499262 0.7172867 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 488.1946477040 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 = 488.1797870988 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.71D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r043-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000189 -0.000015 -0.000057 Ang= 0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045889064 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000063 0.000000376 -0.000004137 2 6 0.000007143 -0.000000693 0.000005361 3 1 0.000003111 -0.000003138 0.000004101 4 1 -0.000001850 0.000002651 -0.000001456 5 6 -0.000023817 0.000006830 -0.000034640 6 6 0.000005588 -0.000003302 0.000011544 7 1 0.000000195 -0.000001140 -0.000003273 8 1 -0.000000486 0.000004821 0.000000340 9 6 -0.000009599 -0.000000899 0.000003417 10 1 0.000003544 -0.000000757 -0.000003177 11 1 -0.000002001 -0.000003967 0.000001787 12 6 0.000006325 0.000011171 -0.000014091 13 1 -0.000000944 -0.000000319 0.000000556 14 1 0.000000886 -0.000004323 0.000006860 15 6 0.000005948 -0.000001292 0.000007873 16 1 -0.000001613 -0.000001533 0.000001955 17 1 0.000001790 0.000000998 -0.000002585 18 1 -0.000004838 0.000000247 -0.000001120 19 8 0.000008026 -0.000009572 0.000020297 20 1 0.000005079 0.000010385 -0.000007318 21 8 -0.000008758 -0.000022261 -0.000008866 22 8 0.000006333 0.000015721 0.000016571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034640 RMS 0.000008585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022886 RMS 0.000003822 Search for a local minimum. Step number 7 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -6.57D-08 DEPred=-4.84D-08 R= 1.36D+00 Trust test= 1.36D+00 RLast= 3.73D-03 DXMaxT set to 3.20D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00221 0.00290 0.00356 0.00447 0.00456 Eigenvalues --- 0.00577 0.01111 0.03242 0.03497 0.04407 Eigenvalues --- 0.04774 0.04816 0.04899 0.05354 0.05428 Eigenvalues --- 0.05532 0.05620 0.05715 0.06429 0.07029 Eigenvalues --- 0.08431 0.08858 0.11718 0.12201 0.12637 Eigenvalues --- 0.14030 0.15922 0.15977 0.16000 0.16016 Eigenvalues --- 0.16059 0.16160 0.16330 0.16986 0.17364 Eigenvalues --- 0.20874 0.22202 0.22794 0.26552 0.28654 Eigenvalues --- 0.29311 0.29532 0.30660 0.30903 0.33841 Eigenvalues --- 0.33939 0.33952 0.34006 0.34193 0.34237 Eigenvalues --- 0.34290 0.34314 0.34357 0.34374 0.34543 Eigenvalues --- 0.34855 0.37577 0.40611 0.53442 0.55346 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.18011846D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.87861 0.10196 -0.00579 0.01982 0.00540 Iteration 1 RMS(Cart)= 0.00012618 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06003 0.00000 0.00000 0.00000 -0.00001 2.06002 R2 2.05873 -0.00001 0.00000 -0.00002 -0.00002 2.05871 R3 2.05838 0.00000 0.00000 -0.00001 -0.00001 2.05837 R4 2.87517 0.00000 0.00000 0.00000 -0.00001 2.87516 R5 2.90195 0.00000 -0.00001 0.00000 0.00000 2.90194 R6 2.88537 0.00000 -0.00001 0.00000 -0.00001 2.88536 R7 2.69963 0.00002 0.00002 0.00003 0.00006 2.69969 R8 2.06546 0.00000 0.00000 -0.00001 -0.00001 2.06545 R9 2.06771 0.00000 0.00000 -0.00001 -0.00001 2.06769 R10 2.88125 0.00000 0.00000 0.00000 0.00001 2.88126 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.06328 0.00000 0.00000 -0.00001 -0.00001 2.06326 R13 2.86139 0.00000 -0.00001 -0.00001 -0.00002 2.86138 R14 2.05933 0.00000 0.00000 0.00000 0.00000 2.05933 R15 2.05788 -0.00001 -0.00001 -0.00001 -0.00002 2.05785 R16 2.73848 0.00001 0.00002 0.00000 0.00003 2.73850 R17 2.05949 0.00000 0.00000 -0.00001 -0.00001 2.05948 R18 2.06414 0.00000 0.00000 -0.00001 -0.00001 2.06413 R19 2.05867 0.00000 0.00000 -0.00001 -0.00002 2.05865 R20 1.81155 -0.00001 0.00000 -0.00002 -0.00003 1.81152 R21 2.45919 -0.00002 -0.00002 -0.00001 -0.00003 2.45916 A1 1.90017 0.00000 0.00000 -0.00001 -0.00001 1.90017 A2 1.89018 0.00000 0.00000 0.00000 0.00000 1.89018 A3 1.92757 0.00000 0.00000 0.00002 0.00002 1.92758 A4 1.88954 0.00000 -0.00001 0.00000 -0.00001 1.88953 A5 1.94142 0.00000 0.00001 -0.00002 -0.00001 1.94141 A6 1.91383 0.00000 0.00000 0.00001 0.00001 1.91384 A7 1.95183 0.00001 0.00002 0.00002 0.00004 1.95187 A8 1.93297 0.00000 0.00000 0.00004 0.00004 1.93301 A9 1.83086 -0.00001 -0.00001 -0.00005 -0.00007 1.83079 A10 1.95001 0.00000 0.00000 0.00003 0.00003 1.95004 A11 1.88510 0.00000 -0.00001 -0.00003 -0.00004 1.88507 A12 1.90822 0.00000 -0.00001 -0.00001 -0.00002 1.90820 A13 1.87410 0.00000 0.00001 0.00000 0.00001 1.87411 A14 1.88387 0.00000 0.00000 0.00002 0.00002 1.88389 A15 2.02409 0.00000 0.00000 0.00000 -0.00001 2.02409 A16 1.86248 0.00000 0.00000 0.00000 -0.00001 1.86248 A17 1.91156 0.00000 0.00001 -0.00001 0.00000 1.91156 A18 1.90108 0.00000 -0.00001 0.00000 -0.00001 1.90107 A19 1.94184 0.00000 -0.00001 0.00000 -0.00001 1.94183 A20 1.92746 0.00000 0.00000 -0.00001 -0.00001 1.92745 A21 1.97070 0.00000 0.00001 0.00001 0.00002 1.97071 A22 1.86729 0.00000 -0.00001 -0.00001 -0.00002 1.86728 A23 1.88384 0.00000 -0.00001 0.00004 0.00003 1.88386 A24 1.86816 0.00000 0.00002 -0.00003 0.00000 1.86816 A25 1.95622 0.00000 0.00000 0.00000 0.00001 1.95623 A26 1.95314 0.00000 0.00001 0.00003 0.00004 1.95317 A27 1.95047 0.00000 -0.00004 0.00002 -0.00002 1.95045 A28 1.91844 0.00000 0.00002 -0.00001 0.00000 1.91845 A29 1.80845 0.00000 0.00002 -0.00004 -0.00001 1.80844 A30 1.87006 0.00000 -0.00001 -0.00001 -0.00002 1.87003 A31 1.95131 0.00000 -0.00001 0.00000 -0.00001 1.95131 A32 1.93257 0.00000 0.00001 0.00001 0.00002 1.93258 A33 1.91296 0.00000 0.00000 0.00002 0.00002 1.91298 A34 1.88251 0.00000 0.00000 -0.00002 -0.00002 1.88249 A35 1.88959 0.00000 0.00000 -0.00001 -0.00001 1.88959 A36 1.89339 0.00000 0.00000 -0.00001 -0.00001 1.89339 A37 1.89615 0.00000 -0.00001 -0.00001 -0.00002 1.89613 A38 1.94725 -0.00001 0.00001 -0.00005 -0.00004 1.94721 D1 0.94383 0.00000 -0.00002 -0.00014 -0.00016 0.94368 D2 3.13121 0.00000 0.00000 -0.00006 -0.00006 3.13115 D3 -1.09510 0.00000 -0.00002 -0.00008 -0.00010 -1.09520 D4 -1.16816 0.00000 -0.00003 -0.00013 -0.00016 -1.16832 D5 1.01921 0.00000 -0.00001 -0.00005 -0.00006 1.01915 D6 3.07609 0.00000 -0.00002 -0.00007 -0.00010 3.07599 D7 3.02549 0.00000 -0.00002 -0.00012 -0.00014 3.02535 D8 -1.07032 0.00000 0.00000 -0.00004 -0.00004 -1.07036 D9 0.98656 0.00000 -0.00002 -0.00006 -0.00008 0.98647 D10 -1.07823 0.00000 0.00020 0.00004 0.00024 -1.07799 D11 -3.08031 0.00000 0.00020 0.00004 0.00024 -3.08007 D12 1.06536 0.00000 0.00022 0.00003 0.00025 1.06560 D13 3.02702 0.00000 0.00018 -0.00005 0.00014 3.02716 D14 1.02495 0.00000 0.00018 -0.00005 0.00013 1.02508 D15 -1.11257 0.00000 0.00020 -0.00006 0.00014 -1.11243 D16 0.92767 0.00000 0.00020 -0.00003 0.00017 0.92784 D17 -1.07440 0.00000 0.00019 -0.00003 0.00016 -1.07424 D18 3.07126 0.00000 0.00021 -0.00004 0.00017 3.07143 D19 -1.04051 0.00000 -0.00001 -0.00018 -0.00020 -1.04071 D20 -3.14017 0.00000 -0.00001 -0.00017 -0.00018 -3.14035 D21 1.05483 0.00000 -0.00002 -0.00018 -0.00020 1.05463 D22 1.14788 0.00000 0.00002 -0.00011 -0.00009 1.14779 D23 -0.95178 0.00000 0.00002 -0.00009 -0.00007 -0.95185 D24 -3.03996 0.00000 0.00001 -0.00010 -0.00009 -3.04006 D25 -3.04954 0.00000 0.00000 -0.00014 -0.00013 -3.04968 D26 1.13398 0.00000 0.00001 -0.00012 -0.00011 1.13387 D27 -0.95421 0.00000 0.00000 -0.00013 -0.00013 -0.95434 D28 -3.11795 0.00000 0.00000 0.00005 0.00004 -3.11790 D29 1.08104 0.00000 -0.00002 0.00006 0.00005 1.08109 D30 -1.04433 0.00000 -0.00001 0.00006 0.00005 -1.04428 D31 0.98532 0.00000 0.00004 -0.00018 -0.00014 0.98518 D32 -1.08559 0.00000 0.00006 -0.00016 -0.00010 -1.08570 D33 3.10671 0.00000 0.00003 -0.00012 -0.00010 3.10661 D34 3.10910 0.00000 0.00006 -0.00019 -0.00013 3.10897 D35 1.03818 0.00000 0.00008 -0.00017 -0.00009 1.03809 D36 -1.05270 0.00000 0.00004 -0.00013 -0.00009 -1.05279 D37 -1.14310 0.00000 0.00005 -0.00020 -0.00014 -1.14324 D38 3.06917 0.00000 0.00007 -0.00018 -0.00011 3.06906 D39 0.97829 0.00000 0.00004 -0.00014 -0.00010 0.97819 D40 0.91478 0.00000 -0.00001 0.00000 -0.00001 0.91477 D41 3.07926 0.00000 0.00002 0.00001 0.00004 3.07929 D42 -1.10654 0.00000 -0.00002 0.00004 0.00002 -1.10652 D43 3.06862 0.00000 -0.00002 0.00004 0.00002 3.06864 D44 -1.05009 0.00000 0.00001 0.00005 0.00006 -1.05003 D45 1.04730 0.00000 -0.00003 0.00007 0.00004 1.04734 D46 -1.20990 0.00000 -0.00003 0.00003 0.00001 -1.20989 D47 0.95458 0.00000 0.00001 0.00004 0.00005 0.95463 D48 3.05197 0.00000 -0.00003 0.00006 0.00003 3.05200 D49 -1.22138 0.00000 -0.00027 0.00016 -0.00010 -1.22148 D50 2.95217 0.00000 -0.00026 0.00017 -0.00009 2.95207 D51 0.92401 0.00000 -0.00029 0.00021 -0.00008 0.92393 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000524 0.001800 YES RMS Displacement 0.000126 0.001200 YES Predicted change in Energy=-5.094230D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0901 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0894 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0892 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5215 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5356 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5269 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4286 -DE/DX = 0.0 ! ! R8 R(6,7) 1.093 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0942 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5247 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0906 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0918 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5142 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0898 -DE/DX = 0.0 ! ! R15 R(12,14) 1.089 -DE/DX = 0.0 ! ! R16 R(12,21) 1.4491 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0898 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0923 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0894 -DE/DX = 0.0 ! ! R20 R(19,20) 0.9586 -DE/DX = 0.0 ! ! R21 R(21,22) 1.3013 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.8719 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.2994 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.4413 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.2625 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.235 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.6544 -DE/DX = 0.0 ! ! A7 A(2,5,6) 111.8314 -DE/DX = 0.0 ! ! A8 A(2,5,15) 110.7511 -DE/DX = 0.0 ! ! A9 A(2,5,19) 104.9006 -DE/DX = 0.0 ! ! A10 A(6,5,15) 111.7275 -DE/DX = 0.0 ! ! A11 A(6,5,19) 108.0084 -DE/DX = 0.0 ! ! A12 A(15,5,19) 109.3331 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.3779 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.938 -DE/DX = 0.0 ! ! A15 A(5,6,9) 115.9719 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.7125 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.5245 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.9241 -DE/DX = 0.0 ! ! A19 A(6,9,10) 111.2592 -DE/DX = 0.0 ! ! A20 A(6,9,11) 110.4354 -DE/DX = 0.0 ! ! A21 A(6,9,12) 112.9127 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.9881 -DE/DX = 0.0 ! ! A23 A(10,9,12) 107.9359 -DE/DX = 0.0 ! ! A24 A(11,9,12) 107.0377 -DE/DX = 0.0 ! ! A25 A(9,12,13) 112.083 -DE/DX = 0.0 ! ! A26 A(9,12,14) 111.9064 -DE/DX = 0.0 ! ! A27 A(9,12,21) 111.7537 -DE/DX = 0.0 ! ! A28 A(13,12,14) 109.9186 -DE/DX = 0.0 ! ! A29 A(13,12,21) 103.6168 -DE/DX = 0.0 ! ! A30 A(14,12,21) 107.1465 -DE/DX = 0.0 ! ! A31 A(5,15,16) 111.802 -DE/DX = 0.0 ! ! A32 A(5,15,17) 110.7279 -DE/DX = 0.0 ! ! A33 A(5,15,18) 109.6046 -DE/DX = 0.0 ! ! A34 A(16,15,17) 107.8599 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.2657 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.4834 -DE/DX = 0.0 ! ! A37 A(5,19,20) 108.6412 -DE/DX = 0.0 ! ! A38 A(12,21,22) 111.5694 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 54.0777 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) 179.4049 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -62.7449 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -66.9308 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 58.3964 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 176.2467 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 173.3481 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -61.3247 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 56.5255 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -61.7783 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -176.4885 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 61.0405 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 173.4354 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 58.7252 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) -63.7458 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 53.1516 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -61.5586 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) 175.9704 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -59.6169 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) -179.9185 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 60.4372 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 65.7688 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -54.5328 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -174.1772 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -174.726 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 64.9724 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -54.672 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -178.6452 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 61.9391 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -59.8354 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 56.4546 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -62.2 -DE/DX = 0.0 ! ! D33 D(5,6,9,12) 178.0013 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 178.1382 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 59.4836 -DE/DX = 0.0 ! ! D36 D(7,6,9,12) -60.3151 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -65.4948 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 175.8506 -DE/DX = 0.0 ! ! D39 D(8,6,9,12) 56.052 -DE/DX = 0.0 ! ! D40 D(6,9,12,13) 52.413 -DE/DX = 0.0 ! ! D41 D(6,9,12,14) 176.4285 -DE/DX = 0.0 ! ! D42 D(6,9,12,21) -63.4002 -DE/DX = 0.0 ! ! D43 D(10,9,12,13) 175.819 -DE/DX = 0.0 ! ! D44 D(10,9,12,14) -60.1655 -DE/DX = 0.0 ! ! D45 D(10,9,12,21) 60.0058 -DE/DX = 0.0 ! ! D46 D(11,9,12,13) -69.3219 -DE/DX = 0.0 ! ! D47 D(11,9,12,14) 54.6936 -DE/DX = 0.0 ! ! D48 D(11,9,12,21) 174.8649 -DE/DX = 0.0 ! ! D49 D(9,12,21,22) -69.98 -DE/DX = 0.0 ! ! D50 D(13,12,21,22) 169.1466 -DE/DX = 0.0 ! ! D51 D(14,12,21,22) 52.942 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.351465 1.943761 0.134027 2 6 0 2.354455 1.102764 -0.559574 3 1 0 1.861721 1.405660 -1.482795 4 1 0 3.389358 0.853824 -0.790795 5 6 0 1.665163 -0.102150 0.063275 6 6 0 0.252930 0.241035 0.559284 7 1 0 0.355574 1.006836 1.332361 8 1 0 -0.157430 -0.647300 1.048879 9 6 0 -0.730401 0.718541 -0.503605 10 1 0 -0.829464 -0.011941 -1.307397 11 1 0 -0.379382 1.647214 -0.957989 12 6 0 -2.112445 0.991054 0.051772 13 1 0 -2.083947 1.660485 0.911196 14 1 0 -2.783885 1.389969 -0.707118 15 6 0 1.652365 -1.280088 -0.908137 16 1 0 1.130168 -1.036269 -1.833125 17 1 0 1.156163 -2.144434 -0.461145 18 1 0 2.675414 -1.559691 -1.157099 19 8 0 2.463728 -0.435229 1.200028 20 1 0 2.086109 -1.207604 1.624075 21 8 0 -2.727195 -0.211767 0.576470 22 8 0 -3.045622 -1.040471 -0.375032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090122 0.000000 3 H 1.772996 1.089435 0.000000 4 H 1.766489 1.089248 1.765520 0.000000 5 C 2.159113 1.521474 2.168515 2.148527 0.000000 6 C 2.735684 2.531961 2.848621 3.469208 1.535644 7 H 2.509465 2.753932 3.217552 3.706083 2.134351 8 H 3.720902 3.458238 3.834187 4.268194 2.142534 9 C 3.377223 3.109195 2.854827 4.131972 2.594921 10 H 4.002597 3.455307 3.046774 4.337613 2.847814 11 H 2.956005 2.815852 2.314370 3.854974 2.878093 12 C 4.565184 4.509924 4.280279 5.567638 3.932626 13 H 4.511886 4.708888 4.622167 5.788311 4.228673 14 H 5.233166 5.148474 4.709944 6.197046 4.755413 15 C 3.459487 2.508468 2.754506 2.753996 1.526873 16 H 3.773835 2.774216 2.573115 3.124554 2.180626 17 H 4.300734 3.462641 3.760950 3.753049 2.169106 18 H 3.747816 2.747493 3.092164 2.543412 2.152753 19 O 2.609321 2.339565 3.308901 2.545943 1.428585 20 H 3.495963 3.190318 4.065973 3.432133 1.958397 21 O 5.534875 5.370451 5.283445 6.357446 4.423595 22 O 6.188160 5.812773 5.593988 6.720876 4.823282 6 7 8 9 10 6 C 0.000000 7 H 1.092994 0.000000 8 H 1.094184 1.754908 0.000000 9 C 1.524692 2.152493 2.145700 0.000000 10 H 2.172572 3.067661 2.531275 1.090641 0.000000 11 H 2.163163 2.489166 3.056400 1.091839 1.754267 12 C 2.532804 2.780517 2.738706 1.514184 2.121174 13 H 2.756750 2.560449 3.009368 2.172788 3.048425 14 H 3.485121 3.763306 3.759290 2.170030 2.479001 15 C 2.534868 3.454202 2.739651 3.136197 2.815507 16 H 2.850381 3.846371 3.180433 2.882481 2.272839 17 H 2.747283 3.713234 2.499422 3.428929 3.034203 18 H 3.472321 4.262174 3.704565 4.149334 3.834357 19 O 2.399066 2.557612 2.634063 3.799475 4.160706 20 H 2.567660 2.825525 2.382909 4.021167 4.303917 21 O 3.014377 3.399975 2.648878 2.453410 2.681468 22 O 3.660006 4.321433 3.244034 2.910481 2.615059 11 12 13 14 15 11 H 0.000000 12 C 2.110372 0.000000 13 H 2.529738 1.089752 0.000000 14 H 2.431202 1.088981 1.783826 0.000000 15 C 3.563646 4.500367 5.090871 5.181691 0.000000 16 H 3.200888 4.263498 5.013414 4.740711 1.089834 17 H 4.120843 4.558308 5.182571 5.298725 1.092297 18 H 4.433471 5.557991 6.107282 6.221489 1.089399 19 O 4.132418 4.928908 5.015654 5.874181 2.411733 20 H 4.571180 4.993404 5.111115 5.991551 2.570113 21 O 3.364907 1.449139 2.007769 2.053380 4.746147 22 O 3.830447 2.275977 3.142350 2.466947 4.734205 16 17 18 19 20 16 H 0.000000 17 H 1.763812 0.000000 18 H 1.766003 1.770423 0.000000 19 O 3.367439 2.718566 2.620166 0.000000 20 H 3.591017 2.467912 2.864642 0.958631 0.000000 21 O 4.622251 4.460081 5.831839 5.233015 5.025640 22 O 4.423039 4.345244 5.797540 5.761950 5.509902 21 22 21 O 0.000000 22 O 1.301346 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.342224 1.944662 0.130163 2 6 0 2.342894 1.103363 -0.563077 3 1 0 1.847995 1.406178 -1.485165 4 1 0 3.377041 0.853651 -0.796838 5 6 0 1.654419 -0.100834 0.062058 6 6 0 0.243683 0.243482 0.561530 7 1 0 0.348801 1.009551 1.334009 8 1 0 -0.165998 -0.644375 1.052561 9 6 0 -0.742056 0.721165 -0.499046 10 1 0 -0.843649 -0.009601 -1.302264 11 1 0 -0.391600 1.649413 -0.954731 12 6 0 -2.122497 0.994815 0.059748 13 1 0 -2.091366 1.664599 0.918805 14 1 0 -2.795619 1.393836 -0.697595 15 6 0 1.638372 -1.279184 -0.908805 16 1 0 1.113967 -1.035428 -1.832559 17 1 0 1.142756 -2.143015 -0.460169 18 1 0 2.660599 -1.559559 -1.160263 19 8 0 2.455675 -0.433939 1.196909 20 1 0 2.078643 -1.205884 1.622256 21 8 0 -2.736681 -0.207379 0.586541 22 8 0 -3.058079 -1.036289 -0.363782 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0208144 0.7499262 0.7172867 ********************************************************************** 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 -- -19.37713 -19.32482 -19.25144 -10.35578 -10.34987 Alpha occ. eigenvalues -- -10.30241 -10.29018 -10.27767 -10.27520 -1.31152 Alpha occ. eigenvalues -- -1.13020 -0.99206 -0.91528 -0.86400 -0.79669 Alpha occ. eigenvalues -- -0.78913 -0.71625 -0.66464 -0.62596 -0.61501 Alpha occ. eigenvalues -- -0.59848 -0.58292 -0.55565 -0.54668 -0.52502 Alpha occ. eigenvalues -- -0.50761 -0.48672 -0.47992 -0.46785 -0.46466 Alpha occ. eigenvalues -- -0.44358 -0.43597 -0.42971 -0.40490 -0.37213 Alpha occ. eigenvalues -- -0.37052 -0.35888 Alpha virt. eigenvalues -- 0.02750 0.03402 0.03645 0.04116 0.05091 Alpha virt. eigenvalues -- 0.05464 0.05662 0.06029 0.06311 0.07708 Alpha virt. eigenvalues -- 0.08061 0.08224 0.08702 0.10015 0.10606 Alpha virt. eigenvalues -- 0.10837 0.11214 0.11481 0.11968 0.12255 Alpha virt. eigenvalues -- 0.13093 0.13326 0.13730 0.14240 0.14637 Alpha virt. eigenvalues -- 0.14830 0.15007 0.15329 0.15664 0.16308 Alpha virt. eigenvalues -- 0.17083 0.17423 0.17767 0.18667 0.19001 Alpha virt. eigenvalues -- 0.19253 0.19601 0.20227 0.20953 0.21700 Alpha virt. eigenvalues -- 0.21970 0.22797 0.22946 0.23416 0.24146 Alpha virt. eigenvalues -- 0.24525 0.25139 0.25546 0.25904 0.26571 Alpha virt. eigenvalues -- 0.27007 0.27098 0.27438 0.27731 0.28535 Alpha virt. eigenvalues -- 0.28698 0.29279 0.29695 0.30224 0.30635 Alpha virt. eigenvalues -- 0.31398 0.31488 0.32173 0.32544 0.33309 Alpha virt. eigenvalues -- 0.33806 0.34143 0.34369 0.35143 0.35401 Alpha virt. eigenvalues -- 0.35630 0.36825 0.36956 0.37299 0.37552 Alpha virt. eigenvalues -- 0.38180 0.38302 0.38878 0.39137 0.39702 Alpha virt. eigenvalues -- 0.40206 0.40525 0.41123 0.41841 0.42127 Alpha virt. eigenvalues -- 0.42471 0.42989 0.43095 0.43786 0.44241 Alpha virt. eigenvalues -- 0.44273 0.44791 0.45337 0.46406 0.46562 Alpha virt. eigenvalues -- 0.46718 0.47667 0.48412 0.48470 0.49023 Alpha virt. eigenvalues -- 0.49240 0.50125 0.50434 0.51451 0.51727 Alpha virt. eigenvalues -- 0.51950 0.52142 0.52938 0.53155 0.53407 Alpha virt. eigenvalues -- 0.53937 0.54559 0.54691 0.55140 0.55990 Alpha virt. eigenvalues -- 0.56874 0.57191 0.57852 0.58682 0.59180 Alpha virt. eigenvalues -- 0.59520 0.59983 0.60553 0.60946 0.61452 Alpha virt. eigenvalues -- 0.61629 0.62653 0.62987 0.63243 0.64173 Alpha virt. eigenvalues -- 0.66079 0.66602 0.67024 0.67383 0.67955 Alpha virt. eigenvalues -- 0.69058 0.69412 0.70245 0.71264 0.71971 Alpha virt. eigenvalues -- 0.72765 0.73043 0.73200 0.74140 0.75147 Alpha virt. eigenvalues -- 0.75878 0.76107 0.76817 0.77174 0.77574 Alpha virt. eigenvalues -- 0.78214 0.79339 0.79892 0.79908 0.80370 Alpha virt. eigenvalues -- 0.80962 0.82392 0.82973 0.83722 0.84191 Alpha virt. eigenvalues -- 0.84412 0.85065 0.85421 0.86180 0.86710 Alpha virt. eigenvalues -- 0.86845 0.87288 0.87453 0.88617 0.89188 Alpha virt. eigenvalues -- 0.89440 0.89981 0.90366 0.91392 0.92221 Alpha virt. eigenvalues -- 0.92925 0.93175 0.93679 0.94573 0.95044 Alpha virt. eigenvalues -- 0.95109 0.96034 0.96468 0.97336 0.97712 Alpha virt. eigenvalues -- 0.98431 0.99360 0.99979 1.00912 1.01196 Alpha virt. eigenvalues -- 1.01748 1.02515 1.02804 1.03305 1.03807 Alpha virt. eigenvalues -- 1.05056 1.05884 1.06440 1.06589 1.07083 Alpha virt. eigenvalues -- 1.07296 1.07856 1.08635 1.09554 1.10276 Alpha virt. eigenvalues -- 1.10646 1.11327 1.11416 1.12677 1.12921 Alpha virt. eigenvalues -- 1.13749 1.14462 1.15401 1.16442 1.16853 Alpha virt. eigenvalues -- 1.17623 1.17816 1.18666 1.19017 1.19697 Alpha virt. eigenvalues -- 1.20152 1.20770 1.21841 1.22542 1.23161 Alpha virt. eigenvalues -- 1.23908 1.25225 1.26431 1.26883 1.27169 Alpha virt. eigenvalues -- 1.27896 1.28669 1.29152 1.29913 1.30963 Alpha virt. eigenvalues -- 1.31819 1.33163 1.33485 1.33961 1.35138 Alpha virt. eigenvalues -- 1.35594 1.36296 1.37249 1.38569 1.39175 Alpha virt. eigenvalues -- 1.39718 1.40301 1.41425 1.41877 1.42059 Alpha virt. eigenvalues -- 1.42890 1.44065 1.44716 1.45629 1.45889 Alpha virt. eigenvalues -- 1.46510 1.46900 1.47634 1.48698 1.49954 Alpha virt. eigenvalues -- 1.51153 1.51763 1.52205 1.52860 1.53415 Alpha virt. eigenvalues -- 1.53614 1.54727 1.55056 1.55639 1.56547 Alpha virt. eigenvalues -- 1.56793 1.57177 1.58886 1.59418 1.59930 Alpha virt. eigenvalues -- 1.60964 1.61458 1.62100 1.62256 1.62704 Alpha virt. eigenvalues -- 1.63628 1.64077 1.64599 1.65244 1.65777 Alpha virt. eigenvalues -- 1.66754 1.67210 1.68549 1.68823 1.69568 Alpha virt. eigenvalues -- 1.70511 1.70987 1.71556 1.71933 1.73193 Alpha virt. eigenvalues -- 1.73406 1.74358 1.75653 1.75977 1.76119 Alpha virt. eigenvalues -- 1.76991 1.77682 1.79319 1.80047 1.80664 Alpha virt. eigenvalues -- 1.81691 1.82078 1.82910 1.83508 1.84140 Alpha virt. eigenvalues -- 1.84608 1.85136 1.86406 1.88351 1.88851 Alpha virt. eigenvalues -- 1.90318 1.91181 1.91520 1.92499 1.92985 Alpha virt. eigenvalues -- 1.94058 1.94228 1.96294 1.96554 1.97015 Alpha virt. eigenvalues -- 1.97995 1.98097 1.99578 2.00731 2.01317 Alpha virt. eigenvalues -- 2.02455 2.03563 2.03905 2.04735 2.05979 Alpha virt. eigenvalues -- 2.06833 2.06925 2.08209 2.09322 2.10188 Alpha virt. eigenvalues -- 2.11184 2.12233 2.13631 2.14228 2.15458 Alpha virt. eigenvalues -- 2.16524 2.17621 2.17643 2.18164 2.19328 Alpha virt. eigenvalues -- 2.19933 2.21275 2.21480 2.22580 2.23573 Alpha virt. eigenvalues -- 2.24498 2.25465 2.26520 2.27104 2.28624 Alpha virt. eigenvalues -- 2.29237 2.29782 2.31055 2.33101 2.34586 Alpha virt. eigenvalues -- 2.35411 2.36275 2.36790 2.38956 2.40623 Alpha virt. eigenvalues -- 2.40973 2.41876 2.43432 2.45768 2.46782 Alpha virt. eigenvalues -- 2.47266 2.47533 2.49182 2.50264 2.51545 Alpha virt. eigenvalues -- 2.54067 2.55483 2.56436 2.58778 2.60267 Alpha virt. eigenvalues -- 2.63701 2.64323 2.65193 2.66895 2.68318 Alpha virt. eigenvalues -- 2.70932 2.72337 2.73444 2.75174 2.78504 Alpha virt. eigenvalues -- 2.80439 2.82695 2.83871 2.86324 2.87800 Alpha virt. eigenvalues -- 2.89196 2.89764 2.93109 2.93614 2.97190 Alpha virt. eigenvalues -- 2.98321 3.00760 3.02060 3.03371 3.05686 Alpha virt. eigenvalues -- 3.08474 3.09507 3.12354 3.14452 3.16534 Alpha virt. eigenvalues -- 3.20482 3.23561 3.26816 3.30141 3.30745 Alpha virt. eigenvalues -- 3.30932 3.31819 3.33614 3.34203 3.35856 Alpha virt. eigenvalues -- 3.37308 3.37778 3.40380 3.40961 3.43729 Alpha virt. eigenvalues -- 3.44393 3.45457 3.47295 3.49263 3.50211 Alpha virt. eigenvalues -- 3.50556 3.51865 3.52460 3.52903 3.53414 Alpha virt. eigenvalues -- 3.54290 3.55901 3.57481 3.57874 3.59305 Alpha virt. eigenvalues -- 3.59742 3.60529 3.61997 3.63326 3.63923 Alpha virt. eigenvalues -- 3.64293 3.66880 3.67150 3.69034 3.70228 Alpha virt. eigenvalues -- 3.70845 3.71833 3.72763 3.73409 3.74778 Alpha virt. eigenvalues -- 3.75564 3.76804 3.78030 3.79091 3.79553 Alpha virt. eigenvalues -- 3.80819 3.82497 3.82645 3.83509 3.85232 Alpha virt. eigenvalues -- 3.85744 3.86918 3.88081 3.89721 3.90682 Alpha virt. eigenvalues -- 3.92075 3.93237 3.93791 3.94579 3.96113 Alpha virt. eigenvalues -- 3.96799 3.97805 3.98910 4.01580 4.02596 Alpha virt. eigenvalues -- 4.03042 4.05512 4.06294 4.07522 4.07870 Alpha virt. eigenvalues -- 4.09034 4.09900 4.10953 4.13943 4.14446 Alpha virt. eigenvalues -- 4.14855 4.15203 4.16867 4.19175 4.19814 Alpha virt. eigenvalues -- 4.20875 4.22198 4.24561 4.25906 4.26152 Alpha virt. eigenvalues -- 4.27392 4.28408 4.30408 4.31017 4.31747 Alpha virt. eigenvalues -- 4.33313 4.35642 4.37950 4.38358 4.40322 Alpha virt. eigenvalues -- 4.43684 4.44388 4.45886 4.46474 4.47005 Alpha virt. eigenvalues -- 4.48833 4.49648 4.51422 4.51950 4.54027 Alpha virt. eigenvalues -- 4.55486 4.55908 4.56604 4.59864 4.60061 Alpha virt. eigenvalues -- 4.62777 4.63991 4.65784 4.66340 4.66393 Alpha virt. eigenvalues -- 4.67197 4.68478 4.69869 4.70980 4.72283 Alpha virt. eigenvalues -- 4.73530 4.74812 4.77098 4.78657 4.80263 Alpha virt. eigenvalues -- 4.82089 4.83598 4.85540 4.86176 4.88809 Alpha virt. eigenvalues -- 4.90501 4.91033 4.91757 4.92702 4.95183 Alpha virt. eigenvalues -- 4.98596 4.99470 5.01147 5.01382 5.02472 Alpha virt. eigenvalues -- 5.04168 5.05736 5.07273 5.09020 5.11210 Alpha virt. eigenvalues -- 5.11871 5.13785 5.14515 5.15511 5.17333 Alpha virt. eigenvalues -- 5.18134 5.19470 5.19957 5.21081 5.23411 Alpha virt. eigenvalues -- 5.26093 5.26733 5.28687 5.30628 5.32057 Alpha virt. eigenvalues -- 5.32680 5.33094 5.35863 5.36451 5.37873 Alpha virt. eigenvalues -- 5.38419 5.41308 5.42357 5.44078 5.45318 Alpha virt. eigenvalues -- 5.46074 5.49887 5.50625 5.53664 5.53770 Alpha virt. eigenvalues -- 5.56173 5.58951 5.62411 5.62970 5.64032 Alpha virt. eigenvalues -- 5.65598 5.69768 5.72507 5.72953 5.80881 Alpha virt. eigenvalues -- 5.83007 5.84575 5.86881 5.88687 5.89980 Alpha virt. eigenvalues -- 5.91359 5.92580 5.94580 5.95677 5.98208 Alpha virt. eigenvalues -- 5.98913 6.01795 6.05934 6.08325 6.12180 Alpha virt. eigenvalues -- 6.14578 6.16345 6.18172 6.20746 6.24103 Alpha virt. eigenvalues -- 6.24958 6.33828 6.38556 6.41422 6.47559 Alpha virt. eigenvalues -- 6.47837 6.54017 6.59169 6.59652 6.61985 Alpha virt. eigenvalues -- 6.65599 6.66021 6.66700 6.67628 6.68639 Alpha virt. eigenvalues -- 6.68858 6.74001 6.76509 6.77304 6.79488 Alpha virt. eigenvalues -- 6.80990 6.87593 6.92245 6.96756 7.06129 Alpha virt. eigenvalues -- 7.06861 7.12492 7.16028 7.18884 7.23651 Alpha virt. eigenvalues -- 7.25163 7.25730 7.33485 7.35997 7.43244 Alpha virt. eigenvalues -- 7.55388 7.65101 7.75867 7.92527 7.96167 Alpha virt. eigenvalues -- 8.23771 8.33087 13.24302 14.84693 16.64564 Alpha virt. eigenvalues -- 17.35349 17.56986 17.86348 18.07801 18.36164 Alpha virt. eigenvalues -- 19.55337 Beta occ. eigenvalues -- -19.36826 -19.30802 -19.25144 -10.35613 -10.34987 Beta occ. eigenvalues -- -10.30214 -10.29019 -10.27767 -10.27520 -1.28320 Beta occ. eigenvalues -- -1.13020 -0.96408 -0.91030 -0.85785 -0.79668 Beta occ. eigenvalues -- -0.78417 -0.70992 -0.66359 -0.61119 -0.60470 Beta occ. eigenvalues -- -0.58731 -0.56584 -0.54498 -0.53413 -0.52364 Beta occ. eigenvalues -- -0.50136 -0.47975 -0.46774 -0.46348 -0.45395 Beta occ. eigenvalues -- -0.44292 -0.43334 -0.42902 -0.40438 -0.36116 Beta occ. eigenvalues -- -0.35263 Beta virt. eigenvalues -- -0.03538 0.02797 0.03434 0.03645 0.04165 Beta virt. eigenvalues -- 0.05094 0.05524 0.05689 0.06062 0.06330 Beta virt. eigenvalues -- 0.07723 0.08104 0.08256 0.08714 0.10022 Beta virt. eigenvalues -- 0.10665 0.10874 0.11271 0.11544 0.11972 Beta virt. eigenvalues -- 0.12283 0.13147 0.13360 0.13771 0.14254 Beta virt. eigenvalues -- 0.14715 0.14907 0.15072 0.15368 0.15863 Beta virt. eigenvalues -- 0.16443 0.17159 0.17429 0.17811 0.18700 Beta virt. eigenvalues -- 0.19028 0.19328 0.19723 0.20473 0.20974 Beta virt. eigenvalues -- 0.21854 0.22044 0.22974 0.23126 0.23467 Beta virt. eigenvalues -- 0.24239 0.24760 0.25437 0.25573 0.25930 Beta virt. eigenvalues -- 0.26620 0.27114 0.27262 0.27604 0.27845 Beta virt. eigenvalues -- 0.28657 0.28819 0.29349 0.29834 0.30261 Beta virt. eigenvalues -- 0.30684 0.31446 0.31633 0.32214 0.32573 Beta virt. eigenvalues -- 0.33327 0.33871 0.34161 0.34375 0.35189 Beta virt. eigenvalues -- 0.35426 0.35695 0.36858 0.37001 0.37321 Beta virt. eigenvalues -- 0.37567 0.38199 0.38333 0.38928 0.39167 Beta virt. eigenvalues -- 0.39717 0.40241 0.40546 0.41144 0.41900 Beta virt. eigenvalues -- 0.42162 0.42515 0.42995 0.43167 0.43807 Beta virt. eigenvalues -- 0.44256 0.44309 0.44834 0.45357 0.46430 Beta virt. eigenvalues -- 0.46623 0.46750 0.47738 0.48434 0.48486 Beta virt. eigenvalues -- 0.49039 0.49274 0.50141 0.50449 0.51470 Beta virt. eigenvalues -- 0.51797 0.51986 0.52164 0.52979 0.53186 Beta virt. eigenvalues -- 0.53418 0.53960 0.54558 0.54721 0.55198 Beta virt. eigenvalues -- 0.56007 0.56894 0.57248 0.57883 0.58713 Beta virt. eigenvalues -- 0.59202 0.59657 0.60014 0.60601 0.60973 Beta virt. eigenvalues -- 0.61490 0.61672 0.62706 0.63018 0.63321 Beta virt. eigenvalues -- 0.64227 0.66082 0.66628 0.67049 0.67406 Beta virt. eigenvalues -- 0.67994 0.69106 0.69526 0.70356 0.71370 Beta virt. eigenvalues -- 0.72021 0.72804 0.73055 0.73212 0.74268 Beta virt. eigenvalues -- 0.75241 0.76059 0.76164 0.76877 0.77333 Beta virt. eigenvalues -- 0.77710 0.78279 0.79436 0.79925 0.80004 Beta virt. eigenvalues -- 0.80504 0.81072 0.82472 0.83069 0.83804 Beta virt. eigenvalues -- 0.84230 0.84442 0.85139 0.85504 0.86200 Beta virt. eigenvalues -- 0.86820 0.86923 0.87409 0.87513 0.88745 Beta virt. eigenvalues -- 0.89282 0.89492 0.90025 0.90422 0.91419 Beta virt. eigenvalues -- 0.92318 0.92970 0.93334 0.93748 0.94598 Beta virt. eigenvalues -- 0.95144 0.95185 0.96082 0.96639 0.97415 Beta virt. eigenvalues -- 0.97780 0.98651 0.99533 0.99992 1.00927 Beta virt. eigenvalues -- 1.01240 1.01812 1.02606 1.02890 1.03456 Beta virt. eigenvalues -- 1.03827 1.05103 1.05966 1.06517 1.06678 Beta virt. eigenvalues -- 1.07115 1.07379 1.07912 1.08660 1.09629 Beta virt. eigenvalues -- 1.10336 1.10696 1.11397 1.11542 1.12708 Beta virt. eigenvalues -- 1.12928 1.13774 1.14460 1.15485 1.16452 Beta virt. eigenvalues -- 1.16891 1.17675 1.17835 1.18696 1.19045 Beta virt. eigenvalues -- 1.19716 1.20252 1.20806 1.21940 1.22596 Beta virt. eigenvalues -- 1.23215 1.23938 1.25309 1.26480 1.26924 Beta virt. eigenvalues -- 1.27233 1.27974 1.28668 1.29282 1.29922 Beta virt. eigenvalues -- 1.31000 1.31833 1.33225 1.33500 1.34025 Beta virt. eigenvalues -- 1.35164 1.35602 1.36438 1.37338 1.38660 Beta virt. eigenvalues -- 1.39224 1.39743 1.40330 1.41477 1.41945 Beta virt. eigenvalues -- 1.42130 1.42923 1.44095 1.44732 1.45763 Beta virt. eigenvalues -- 1.45927 1.46642 1.46960 1.47664 1.48798 Beta virt. eigenvalues -- 1.50063 1.51183 1.51850 1.52343 1.52935 Beta virt. eigenvalues -- 1.53439 1.53654 1.54756 1.55134 1.55717 Beta virt. eigenvalues -- 1.56611 1.56824 1.57216 1.59001 1.59524 Beta virt. eigenvalues -- 1.60010 1.61010 1.61504 1.62161 1.62329 Beta virt. eigenvalues -- 1.62745 1.63638 1.64148 1.64767 1.65270 Beta virt. eigenvalues -- 1.65800 1.66840 1.67247 1.68578 1.68905 Beta virt. eigenvalues -- 1.69601 1.70555 1.71115 1.71607 1.72022 Beta virt. eigenvalues -- 1.73249 1.73474 1.74414 1.75697 1.76012 Beta virt. eigenvalues -- 1.76250 1.77041 1.77708 1.79356 1.80221 Beta virt. eigenvalues -- 1.80713 1.81742 1.82104 1.82928 1.83715 Beta virt. eigenvalues -- 1.84363 1.84697 1.85154 1.86500 1.88397 Beta virt. eigenvalues -- 1.88902 1.90391 1.91228 1.91605 1.92578 Beta virt. eigenvalues -- 1.93211 1.94227 1.94378 1.96339 1.96627 Beta virt. eigenvalues -- 1.97159 1.98028 1.98511 1.99780 2.00842 Beta virt. eigenvalues -- 2.01364 2.02598 2.03638 2.04028 2.05077 Beta virt. eigenvalues -- 2.06223 2.06929 2.07243 2.08360 2.09439 Beta virt. eigenvalues -- 2.10383 2.11562 2.12402 2.13879 2.14619 Beta virt. eigenvalues -- 2.15716 2.16885 2.17795 2.18028 2.18457 Beta virt. eigenvalues -- 2.19658 2.20115 2.21615 2.21656 2.22993 Beta virt. eigenvalues -- 2.23866 2.24733 2.26244 2.26808 2.27682 Beta virt. eigenvalues -- 2.28880 2.29785 2.30177 2.31186 2.33469 Beta virt. eigenvalues -- 2.34705 2.35457 2.36399 2.37135 2.39212 Beta virt. eigenvalues -- 2.41015 2.41198 2.42024 2.43666 2.45950 Beta virt. eigenvalues -- 2.46921 2.47342 2.47908 2.49464 2.50481 Beta virt. eigenvalues -- 2.51649 2.54257 2.55718 2.56733 2.59081 Beta virt. eigenvalues -- 2.60395 2.63965 2.64542 2.65303 2.67283 Beta virt. eigenvalues -- 2.68602 2.71285 2.72495 2.73728 2.75312 Beta virt. eigenvalues -- 2.78810 2.80582 2.83014 2.84080 2.86424 Beta virt. eigenvalues -- 2.87857 2.89544 2.90284 2.93483 2.94028 Beta virt. eigenvalues -- 2.97718 2.98448 3.00823 3.02227 3.03564 Beta virt. eigenvalues -- 3.05741 3.08512 3.09555 3.12480 3.14974 Beta virt. eigenvalues -- 3.16647 3.21450 3.23622 3.26938 3.30307 Beta virt. eigenvalues -- 3.30919 3.31150 3.31839 3.33752 3.34785 Beta virt. eigenvalues -- 3.36221 3.37388 3.37834 3.40447 3.41127 Beta virt. eigenvalues -- 3.43763 3.44613 3.45545 3.47391 3.49300 Beta virt. eigenvalues -- 3.50333 3.50608 3.51953 3.52609 3.52923 Beta virt. eigenvalues -- 3.53469 3.54341 3.55990 3.57499 3.57898 Beta virt. eigenvalues -- 3.59386 3.59758 3.60590 3.62043 3.63358 Beta virt. eigenvalues -- 3.64009 3.64336 3.66913 3.67214 3.69055 Beta virt. eigenvalues -- 3.70282 3.70883 3.71839 3.72827 3.73437 Beta virt. eigenvalues -- 3.74806 3.75662 3.76821 3.78057 3.79166 Beta virt. eigenvalues -- 3.79594 3.80876 3.82557 3.82684 3.83544 Beta virt. eigenvalues -- 3.85293 3.85769 3.86957 3.88106 3.89762 Beta virt. eigenvalues -- 3.90713 3.92109 3.93305 3.93832 3.94602 Beta virt. eigenvalues -- 3.96163 3.96906 3.97894 3.98977 4.01683 Beta virt. eigenvalues -- 4.02856 4.03065 4.05522 4.06475 4.07622 Beta virt. eigenvalues -- 4.07968 4.09137 4.09929 4.11011 4.14091 Beta virt. eigenvalues -- 4.14598 4.14923 4.15325 4.17027 4.19209 Beta virt. eigenvalues -- 4.20038 4.21074 4.22230 4.24846 4.25974 Beta virt. eigenvalues -- 4.26291 4.27418 4.28451 4.30465 4.31201 Beta virt. eigenvalues -- 4.32298 4.33600 4.35772 4.38090 4.38647 Beta virt. eigenvalues -- 4.41411 4.43949 4.44544 4.46033 4.46828 Beta virt. eigenvalues -- 4.47162 4.49244 4.50070 4.51440 4.52226 Beta virt. eigenvalues -- 4.54117 4.55572 4.55996 4.56811 4.59920 Beta virt. eigenvalues -- 4.60357 4.62917 4.64077 4.66083 4.66382 Beta virt. eigenvalues -- 4.66848 4.67423 4.68595 4.69922 4.71254 Beta virt. eigenvalues -- 4.72358 4.73704 4.75186 4.77180 4.79057 Beta virt. eigenvalues -- 4.80799 4.82130 4.83713 4.85599 4.86358 Beta virt. eigenvalues -- 4.88942 4.90561 4.91090 4.92004 4.92752 Beta virt. eigenvalues -- 4.95254 4.98737 4.99653 5.01220 5.01430 Beta virt. eigenvalues -- 5.02509 5.04237 5.05788 5.07451 5.09039 Beta virt. eigenvalues -- 5.11234 5.11931 5.13933 5.14544 5.15571 Beta virt. eigenvalues -- 5.17372 5.18162 5.19516 5.20034 5.21102 Beta virt. eigenvalues -- 5.23484 5.26175 5.26771 5.28750 5.30660 Beta virt. eigenvalues -- 5.32090 5.32710 5.33112 5.35891 5.36473 Beta virt. eigenvalues -- 5.37905 5.38463 5.41362 5.42397 5.44158 Beta virt. eigenvalues -- 5.45338 5.46087 5.49937 5.50675 5.53699 Beta virt. eigenvalues -- 5.53828 5.56284 5.59030 5.62438 5.62981 Beta virt. eigenvalues -- 5.64111 5.65642 5.70217 5.72693 5.73123 Beta virt. eigenvalues -- 5.81106 5.83104 5.84796 5.87505 5.88742 Beta virt. eigenvalues -- 5.90240 5.91745 5.93162 5.95634 5.95981 Beta virt. eigenvalues -- 5.98239 5.99460 6.01823 6.06933 6.08383 Beta virt. eigenvalues -- 6.12271 6.14934 6.16817 6.18921 6.23459 Beta virt. eigenvalues -- 6.25522 6.28921 6.35137 6.38984 6.43426 Beta virt. eigenvalues -- 6.47880 6.50136 6.55252 6.59361 6.61245 Beta virt. eigenvalues -- 6.62606 6.65799 6.66825 6.67563 6.68290 Beta virt. eigenvalues -- 6.68934 6.69610 6.74561 6.79114 6.80074 Beta virt. eigenvalues -- 6.82604 6.83997 6.89031 6.95945 6.99749 Beta virt. eigenvalues -- 7.06139 7.06886 7.16534 7.18036 7.18904 Beta virt. eigenvalues -- 7.24662 7.25432 7.28367 7.34738 7.36235 Beta virt. eigenvalues -- 7.46364 7.55393 7.65111 7.76865 7.93830 Beta virt. eigenvalues -- 7.96175 8.24815 8.33089 13.27202 14.86087 Beta virt. eigenvalues -- 16.64567 17.35353 17.56998 17.86347 18.07805 Beta virt. eigenvalues -- 18.36167 19.55341 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.409543 0.435707 -0.013425 0.002055 -0.054611 -0.034213 2 C 0.435707 6.656227 0.354398 0.512141 -0.582302 -0.079948 3 H -0.013425 0.354398 0.374464 -0.003926 -0.064201 0.005649 4 H 0.002055 0.512141 -0.003926 0.412845 -0.087566 0.001852 5 C -0.054611 -0.582302 -0.064201 -0.087566 6.167797 -0.046600 6 C -0.034213 -0.079948 0.005649 0.001852 -0.046600 6.038585 7 H -0.031569 -0.047478 0.016524 -0.008326 -0.230150 0.401559 8 H 0.002562 0.022588 0.003514 0.001607 -0.185528 0.399784 9 C 0.004681 0.004362 0.013470 0.001317 0.142316 -0.058499 10 H 0.002543 0.015073 0.004205 0.000183 -0.073316 0.001644 11 H 0.002603 -0.006438 -0.043936 0.008311 0.085008 -0.031486 12 C -0.003946 -0.017737 0.004166 -0.001474 -0.058370 0.035676 13 H -0.000289 -0.002265 0.000131 -0.000168 -0.002027 -0.016778 14 H -0.000266 0.000502 0.000598 -0.000101 0.001942 0.003010 15 C 0.021688 0.010582 -0.025945 -0.030188 -0.226500 -0.073346 16 H -0.003006 -0.014381 0.007151 -0.002043 -0.001331 -0.011489 17 H 0.001769 0.015502 -0.003399 0.000637 -0.050283 -0.046409 18 H -0.000114 -0.035853 -0.000599 -0.020088 -0.110068 0.007784 19 O 0.025774 0.050737 0.003679 0.025602 -0.745775 0.129605 20 H -0.008878 -0.047426 0.000209 -0.004008 0.037403 -0.006181 21 O 0.000463 0.001357 -0.000440 0.000064 0.010993 0.012021 22 O -0.000077 -0.002582 -0.000562 -0.000019 0.004060 0.002957 7 8 9 10 11 12 1 H -0.031569 0.002562 0.004681 0.002543 0.002603 -0.003946 2 C -0.047478 0.022588 0.004362 0.015073 -0.006438 -0.017737 3 H 0.016524 0.003514 0.013470 0.004205 -0.043936 0.004166 4 H -0.008326 0.001607 0.001317 0.000183 0.008311 -0.001474 5 C -0.230150 -0.185528 0.142316 -0.073316 0.085008 -0.058370 6 C 0.401559 0.399784 -0.058499 0.001644 -0.031486 0.035676 7 H 0.692510 0.008643 -0.067687 0.015343 -0.080438 0.039047 8 H 0.008643 0.568896 -0.037838 -0.011650 0.023917 -0.044393 9 C -0.067687 -0.037838 5.940175 0.380795 0.398339 -0.250041 10 H 0.015343 -0.011650 0.380795 0.508203 -0.099823 0.045717 11 H -0.080438 0.023917 0.398339 -0.099823 0.745825 -0.175041 12 C 0.039047 -0.044393 -0.250041 0.045717 -0.175041 6.041044 13 H -0.015632 -0.017020 -0.032768 0.001074 -0.013897 0.382137 14 H 0.009664 0.003845 -0.036860 -0.014920 -0.019502 0.377475 15 C 0.008090 -0.047889 -0.021400 0.000448 -0.004080 0.006621 16 H 0.008257 0.010327 -0.006891 -0.003135 -0.007838 0.007688 17 H -0.002742 -0.024679 0.010071 -0.002694 0.002617 0.002137 18 H 0.003552 -0.011354 0.001077 0.002728 -0.005985 0.000981 19 O 0.030059 0.059788 -0.013840 0.003317 0.002277 0.001921 20 H 0.020285 -0.025615 0.001146 0.001445 -0.000476 0.001410 21 O -0.022297 -0.026268 0.005322 -0.006117 0.005852 -0.057953 22 O -0.005867 0.009778 -0.015910 -0.031323 0.027467 -0.062945 13 14 15 16 17 18 1 H -0.000289 -0.000266 0.021688 -0.003006 0.001769 -0.000114 2 C -0.002265 0.000502 0.010582 -0.014381 0.015502 -0.035853 3 H 0.000131 0.000598 -0.025945 0.007151 -0.003399 -0.000599 4 H -0.000168 -0.000101 -0.030188 -0.002043 0.000637 -0.020088 5 C -0.002027 0.001942 -0.226500 -0.001331 -0.050283 -0.110068 6 C -0.016778 0.003010 -0.073346 -0.011489 -0.046409 0.007784 7 H -0.015632 0.009664 0.008090 0.008257 -0.002742 0.003552 8 H -0.017020 0.003845 -0.047889 0.010327 -0.024679 -0.011354 9 C -0.032768 -0.036860 -0.021400 -0.006891 0.010071 0.001077 10 H 0.001074 -0.014920 0.000448 -0.003135 -0.002694 0.002728 11 H -0.013897 -0.019502 -0.004080 -0.007838 0.002617 -0.005985 12 C 0.382137 0.377475 0.006621 0.007688 0.002137 0.000981 13 H 0.452052 -0.050436 0.001436 0.000790 0.000548 0.000081 14 H -0.050436 0.454422 0.000972 0.000579 0.000277 0.000089 15 C 0.001436 0.000972 6.503740 0.333851 0.421983 0.497074 16 H 0.000790 0.000579 0.333851 0.372459 -0.005542 -0.026000 17 H 0.000548 0.000277 0.421983 -0.005542 0.389745 -0.007631 18 H 0.000081 0.000089 0.497074 -0.026000 -0.007631 0.491385 19 O -0.001174 -0.000019 0.035727 -0.003084 0.009083 0.007620 20 H -0.000010 -0.000030 0.020272 -0.002114 0.007767 0.015879 21 O 0.083103 -0.072224 -0.003714 -0.002107 -0.001381 0.000139 22 O 0.001229 0.023211 0.002103 -0.000112 0.001005 -0.000851 19 20 21 22 1 H 0.025774 -0.008878 0.000463 -0.000077 2 C 0.050737 -0.047426 0.001357 -0.002582 3 H 0.003679 0.000209 -0.000440 -0.000562 4 H 0.025602 -0.004008 0.000064 -0.000019 5 C -0.745775 0.037403 0.010993 0.004060 6 C 0.129605 -0.006181 0.012021 0.002957 7 H 0.030059 0.020285 -0.022297 -0.005867 8 H 0.059788 -0.025615 -0.026268 0.009778 9 C -0.013840 0.001146 0.005322 -0.015910 10 H 0.003317 0.001445 -0.006117 -0.031323 11 H 0.002277 -0.000476 0.005852 0.027467 12 C 0.001921 0.001410 -0.057953 -0.062945 13 H -0.001174 -0.000010 0.083103 0.001229 14 H -0.000019 -0.000030 -0.072224 0.023211 15 C 0.035727 0.020272 -0.003714 0.002103 16 H -0.003084 -0.002114 -0.002107 -0.000112 17 H 0.009083 0.007767 -0.001381 0.001005 18 H 0.007620 0.015879 0.000139 -0.000851 19 O 9.159795 0.145453 -0.000301 0.000201 20 H 0.145453 0.697873 -0.000678 0.000290 21 O -0.000301 -0.000678 8.555335 -0.298992 22 O 0.000201 0.000290 -0.298992 8.699078 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.010995 -0.001284 0.000733 -0.007375 -0.008844 0.004183 2 C -0.001284 0.000602 -0.001239 -0.000520 0.000690 0.002193 3 H 0.000733 -0.001239 0.000344 0.000225 0.000214 0.002456 4 H -0.007375 -0.000520 0.000225 0.007666 0.003918 -0.004391 5 C -0.008844 0.000690 0.000214 0.003918 0.028818 -0.028107 6 C 0.004183 0.002193 0.002456 -0.004391 -0.028107 0.021509 7 H 0.003322 0.000234 -0.000742 -0.000570 0.001219 0.010131 8 H -0.000304 0.000569 0.000237 0.000015 0.001797 -0.003464 9 C 0.004140 0.001135 0.000980 -0.000395 -0.003317 -0.000074 10 H 0.001470 0.001527 0.000563 -0.000498 -0.011883 0.017033 11 H -0.008493 -0.002947 -0.002290 0.002329 0.018621 -0.033311 12 C -0.000294 -0.000345 -0.000082 0.000268 0.000428 0.005904 13 H -0.000036 0.000316 0.000008 0.000081 -0.001049 0.001856 14 H -0.000080 -0.000202 -0.000027 0.000028 0.000721 -0.000915 15 C 0.001346 0.000898 -0.000827 0.001235 -0.008130 0.006615 16 H -0.000420 0.000727 -0.000279 0.001600 0.005526 -0.001553 17 H -0.000597 0.000613 -0.000214 0.001002 0.016886 -0.009254 18 H 0.002658 -0.002590 0.000168 -0.005359 -0.020448 0.013092 19 O -0.000471 0.000142 -0.000038 0.000401 0.001336 -0.001165 20 H -0.000414 -0.000368 0.000037 0.000201 0.002105 -0.001106 21 O 0.000114 0.001113 0.000063 -0.000007 -0.005356 0.001796 22 O -0.000027 -0.000376 0.000035 -0.000022 0.002644 -0.000756 7 8 9 10 11 12 1 H 0.003322 -0.000304 0.004140 0.001470 -0.008493 -0.000294 2 C 0.000234 0.000569 0.001135 0.001527 -0.002947 -0.000345 3 H -0.000742 0.000237 0.000980 0.000563 -0.002290 -0.000082 4 H -0.000570 0.000015 -0.000395 -0.000498 0.002329 0.000268 5 C 0.001219 0.001797 -0.003317 -0.011883 0.018621 0.000428 6 C 0.010131 -0.003464 -0.000074 0.017033 -0.033311 0.005904 7 H -0.010625 0.001001 -0.000859 0.002184 -0.000227 -0.001104 8 H 0.001001 -0.003860 0.001856 -0.002739 0.001551 0.003349 9 C -0.000859 0.001856 0.069862 -0.002670 -0.032101 -0.014950 10 H 0.002184 -0.002739 -0.002670 0.040579 -0.053912 0.002312 11 H -0.000227 0.001551 -0.032101 -0.053912 0.122315 -0.014241 12 C -0.001104 0.003349 -0.014950 0.002312 -0.014241 -0.025496 13 H -0.002667 0.002022 -0.003026 0.002666 -0.006485 0.011183 14 H -0.000992 -0.000074 0.000493 0.002040 0.000137 0.012263 15 C -0.002269 0.000461 -0.000783 0.000158 0.003883 -0.001679 16 H -0.000617 0.000314 0.000732 0.001275 -0.000014 0.000011 17 H -0.001041 0.000890 0.000284 -0.003192 0.002872 0.000951 18 H 0.000701 0.000001 -0.001082 0.002117 -0.002651 -0.000833 19 O -0.000136 -0.000141 0.000170 -0.000150 0.000690 -0.000147 20 H -0.000222 0.000311 0.000004 -0.000305 0.000340 -0.000007 21 O 0.003000 -0.004823 0.004708 0.010745 -0.007822 -0.004438 22 O 0.000136 0.001318 0.002124 -0.013941 0.005000 0.010275 13 14 15 16 17 18 1 H -0.000036 -0.000080 0.001346 -0.000420 -0.000597 0.002658 2 C 0.000316 -0.000202 0.000898 0.000727 0.000613 -0.002590 3 H 0.000008 -0.000027 -0.000827 -0.000279 -0.000214 0.000168 4 H 0.000081 0.000028 0.001235 0.001600 0.001002 -0.005359 5 C -0.001049 0.000721 -0.008130 0.005526 0.016886 -0.020448 6 C 0.001856 -0.000915 0.006615 -0.001553 -0.009254 0.013092 7 H -0.002667 -0.000992 -0.002269 -0.000617 -0.001041 0.000701 8 H 0.002022 -0.000074 0.000461 0.000314 0.000890 0.000001 9 C -0.003026 0.000493 -0.000783 0.000732 0.000284 -0.001082 10 H 0.002666 0.002040 0.000158 0.001275 -0.003192 0.002117 11 H -0.006485 0.000137 0.003883 -0.000014 0.002872 -0.002651 12 C 0.011183 0.012263 -0.001679 0.000011 0.000951 -0.000833 13 H 0.002499 -0.000171 -0.000681 -0.000055 0.000064 -0.000147 14 H -0.000171 -0.005179 -0.000472 -0.000130 0.000038 -0.000101 15 C -0.000681 -0.000472 0.014866 -0.001674 -0.008844 -0.003319 16 H -0.000055 -0.000130 -0.001674 0.002469 0.003737 -0.011526 17 H 0.000064 0.000038 -0.008844 0.003737 0.014180 -0.020440 18 H -0.000147 -0.000101 -0.003319 -0.011526 -0.020440 0.051838 19 O -0.000067 -0.000013 0.000182 0.000093 0.000409 -0.001132 20 H 0.000020 0.000042 -0.000518 0.000114 0.000609 -0.000888 21 O -0.004521 -0.005276 0.000355 0.000417 -0.000882 0.000508 22 O 0.002155 -0.003910 0.001817 -0.000438 0.001649 -0.000532 19 20 21 22 1 H -0.000471 -0.000414 0.000114 -0.000027 2 C 0.000142 -0.000368 0.001113 -0.000376 3 H -0.000038 0.000037 0.000063 0.000035 4 H 0.000401 0.000201 -0.000007 -0.000022 5 C 0.001336 0.002105 -0.005356 0.002644 6 C -0.001165 -0.001106 0.001796 -0.000756 7 H -0.000136 -0.000222 0.003000 0.000136 8 H -0.000141 0.000311 -0.004823 0.001318 9 C 0.000170 0.000004 0.004708 0.002124 10 H -0.000150 -0.000305 0.010745 -0.013941 11 H 0.000690 0.000340 -0.007822 0.005000 12 C -0.000147 -0.000007 -0.004438 0.010275 13 H -0.000067 0.000020 -0.004521 0.002155 14 H -0.000013 0.000042 -0.005276 -0.003910 15 C 0.000182 -0.000518 0.000355 0.001817 16 H 0.000093 0.000114 0.000417 -0.000438 17 H 0.000409 0.000609 -0.000882 0.001649 18 H -0.001132 -0.000888 0.000508 -0.000532 19 O 0.000246 -0.000087 0.000000 0.000094 20 H -0.000087 0.000186 -0.000259 0.000139 21 O 0.000000 -0.000259 0.461403 -0.162334 22 O 0.000094 0.000139 -0.162334 0.860265 Mulliken charges and spin densities: 1 2 1 H 0.241006 0.000324 2 C -1.242767 0.000887 3 H 0.368273 0.000325 4 H 0.191291 -0.000164 5 C 2.069109 -0.002213 6 C -0.635178 0.002670 7 H 0.258654 -0.000141 8 H 0.316987 0.000286 9 C -0.361338 0.027231 10 H 0.260260 -0.004621 11 H 0.186725 -0.006758 12 C -0.274123 -0.016674 13 H 0.229883 0.003966 14 H 0.317773 -0.001778 15 C -1.431524 0.002621 16 H 0.347972 0.000310 17 H 0.281620 -0.000280 18 H 0.190153 0.000037 19 O -0.926442 0.000216 20 H 0.145986 -0.000064 21 O -0.182179 0.288507 22 O -0.352140 0.705315 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.442197 0.001371 5 C 2.069109 -0.002213 6 C -0.059538 0.002815 9 C 0.085647 0.015852 12 C 0.273534 -0.014487 15 C -0.611780 0.002688 19 O -0.780456 0.000151 21 O -0.182179 0.288507 22 O -0.352140 0.705315 Electronic spatial extent (au): = 1672.1053 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2596 Y= 1.6359 Z= -0.6700 Tot= 1.7868 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.8166 YY= -53.3828 ZZ= -56.1227 XY= -7.4870 XZ= -2.6997 YZ= -1.8565 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.7092 YY= 5.7246 ZZ= 2.9847 XY= -7.4870 XZ= -2.6997 YZ= -1.8565 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.0503 YYY= -4.1721 ZZZ= 6.4897 XYY= -0.3877 XXY= 15.7446 XXZ= -9.5018 XZZ= -5.6430 YZZ= -4.3218 YYZ= 7.1020 XYZ= -2.3920 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1614.1067 YYYY= -342.5633 ZZZZ= -245.9919 XXXY= -45.2970 XXXZ= -24.4247 YYYX= -7.6587 YYYZ= -6.6222 ZZZX= 11.0097 ZZZY= -10.1046 XXYY= -307.6380 XXZZ= -304.7007 YYZZ= -90.0921 XXYZ= -5.8021 YYXZ= 10.7516 ZZXY= -8.8094 N-N= 4.881797870988D+02 E-N=-2.056405771552D+03 KE= 4.593171743489D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.00640 -0.00229 -0.00214 2 C(13) 0.00008 0.08661 0.03091 0.02889 3 H(1) 0.00001 0.04367 0.01558 0.01457 4 H(1) 0.00001 0.05606 0.02000 0.01870 5 C(13) 0.00010 0.11292 0.04029 0.03766 6 C(13) -0.00018 -0.20451 -0.07297 -0.06822 7 H(1) 0.00006 0.26262 0.09371 0.08760 8 H(1) 0.00004 0.15782 0.05631 0.05264 9 C(13) 0.00537 6.03131 2.15212 2.01183 10 H(1) -0.00017 -0.75583 -0.26970 -0.25212 11 H(1) -0.00042 -1.86889 -0.66687 -0.62340 12 C(13) -0.01096 -12.32011 -4.39612 -4.10955 13 H(1) 0.00002 0.07355 0.02624 0.02453 14 H(1) 0.00391 17.49218 6.24165 5.83476 15 C(13) 0.00000 0.00337 0.00120 0.00112 16 H(1) 0.00000 0.01019 0.00364 0.00340 17 H(1) 0.00001 0.04294 0.01532 0.01432 18 H(1) 0.00000 -0.00274 -0.00098 -0.00091 19 O(17) -0.00003 0.01597 0.00570 0.00533 20 H(1) 0.00000 -0.00286 -0.00102 -0.00095 21 O(17) 0.04060 -24.61393 -8.78286 -8.21032 22 O(17) 0.03982 -24.13883 -8.61333 -8.05185 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001005 -0.000288 -0.000717 2 Atom 0.001500 -0.000650 -0.000849 3 Atom 0.001230 -0.000523 -0.000706 4 Atom 0.000951 -0.000443 -0.000508 5 Atom 0.002849 -0.001392 -0.001457 6 Atom 0.006225 -0.002501 -0.003724 7 Atom 0.002819 -0.001238 -0.001581 8 Atom 0.009189 -0.005410 -0.003779 9 Atom 0.014172 -0.009377 -0.004795 10 Atom 0.006334 -0.004251 -0.002083 11 Atom 0.000782 0.001692 -0.002474 12 Atom -0.004504 0.011915 -0.007411 13 Atom -0.004689 0.012329 -0.007640 14 Atom -0.010175 0.015129 -0.004953 15 Atom 0.002549 -0.001362 -0.001187 16 Atom 0.002472 -0.001583 -0.000889 17 Atom 0.002984 -0.001220 -0.001764 18 Atom 0.001404 -0.000717 -0.000687 19 Atom 0.001802 -0.000967 -0.000835 20 Atom 0.001639 -0.000943 -0.000696 21 Atom 1.164558 -0.329860 -0.834697 22 Atom 2.186616 -0.695169 -1.491447 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000877 0.000046 0.000040 2 Atom 0.000784 -0.000171 -0.000063 3 Atom 0.000974 -0.000671 -0.000305 4 Atom 0.000361 -0.000186 -0.000036 5 Atom 0.000536 0.000083 0.000009 6 Atom 0.002976 0.001117 0.000296 7 Atom 0.002686 0.002001 0.001023 8 Atom -0.000390 0.004762 0.000160 9 Atom -0.000079 -0.019058 0.003590 10 Atom 0.007092 -0.007910 -0.001972 11 Atom 0.004233 -0.002472 -0.002161 12 Atom 0.012745 -0.004171 -0.003139 13 Atom 0.006986 0.002168 0.004638 14 Atom 0.003113 -0.001066 -0.008396 15 Atom -0.000477 -0.000750 0.000046 16 Atom -0.000254 -0.001805 0.000176 17 Atom -0.001548 -0.000402 0.000194 18 Atom -0.000316 -0.000423 0.000072 19 Atom 0.000077 0.000690 0.000001 20 Atom -0.000282 0.000871 -0.000084 21 Atom -0.939371 0.129118 -0.094379 22 Atom -1.736734 0.215692 -0.124557 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0007 -0.395 -0.141 -0.132 -0.3668 0.7583 -0.5389 1 H(1) Bbb -0.0007 -0.378 -0.135 -0.126 -0.2638 0.4708 0.8419 Bcc 0.0014 0.773 0.276 0.258 0.8921 0.4510 0.0273 Baa -0.0009 -0.122 -0.043 -0.041 -0.2972 0.9439 0.1440 2 C(13) Bbb -0.0009 -0.116 -0.041 -0.039 0.1101 -0.1159 0.9871 Bcc 0.0018 0.237 0.085 0.079 0.9484 0.3092 -0.0694 Baa -0.0010 -0.511 -0.182 -0.170 -0.3712 0.9200 0.1258 3 H(1) Bbb -0.0009 -0.489 -0.174 -0.163 0.3019 -0.0086 0.9533 Bcc 0.0019 1.000 0.357 0.334 0.8781 0.3918 -0.2745 Baa -0.0005 -0.288 -0.103 -0.096 0.2479 -0.6571 0.7119 4 H(1) Bbb -0.0005 -0.278 -0.099 -0.093 -0.0881 0.7165 0.6920 Bcc 0.0011 0.566 0.202 0.189 0.9648 0.2343 -0.1197 Baa -0.0015 -0.196 -0.070 -0.065 -0.1105 0.7958 0.5954 5 C(13) Bbb -0.0015 -0.196 -0.070 -0.065 0.0582 -0.5929 0.8032 Bcc 0.0029 0.391 0.140 0.131 0.9922 0.1234 0.0192 Baa -0.0039 -0.517 -0.184 -0.172 -0.1306 0.0712 0.9889 6 C(13) Bbb -0.0034 -0.458 -0.163 -0.153 -0.2821 0.9535 -0.1059 Bcc 0.0073 0.975 0.348 0.325 0.9505 0.2928 0.1045 Baa -0.0026 -1.375 -0.491 -0.459 -0.4146 0.9049 -0.0966 7 H(1) Bbb -0.0024 -1.256 -0.448 -0.419 -0.3359 -0.0535 0.9404 Bcc 0.0049 2.631 0.939 0.878 0.8458 0.4223 0.3262 Baa -0.0057 -3.016 -1.076 -1.006 0.2184 0.7543 -0.6191 8 H(1) Bbb -0.0051 -2.722 -0.971 -0.908 -0.2224 0.6562 0.7210 Bcc 0.0108 5.739 2.048 1.914 0.9502 -0.0198 0.3111 Baa -0.0177 -2.375 -0.847 -0.792 0.4814 -0.3434 0.8065 9 C(13) Bbb -0.0084 -1.125 -0.402 -0.375 0.2264 0.9376 0.2641 Bcc 0.0261 3.500 1.249 1.168 0.8468 -0.0555 -0.5291 Baa -0.0088 -4.681 -1.670 -1.561 -0.5641 0.6815 -0.4662 10 H(1) Bbb -0.0051 -2.730 -0.974 -0.911 0.1347 0.6329 0.7624 Bcc 0.0139 7.411 2.644 2.472 0.8147 0.3673 -0.4488 Baa -0.0038 -2.034 -0.726 -0.679 0.5166 -0.0620 0.8540 11 H(1) Bbb -0.0028 -1.519 -0.542 -0.507 -0.5695 0.7199 0.3968 Bcc 0.0067 3.554 1.268 1.185 0.6394 0.6913 -0.3366 Baa -0.0125 -1.680 -0.599 -0.560 0.8179 -0.3700 0.4406 12 C(13) Bbb -0.0072 -0.964 -0.344 -0.322 -0.3142 0.3544 0.8807 Bcc 0.0197 2.644 0.943 0.882 0.4820 0.8588 -0.1736 Baa -0.0089 -4.734 -1.689 -1.579 -0.3205 -0.1005 0.9419 13 H(1) Bbb -0.0071 -3.767 -1.344 -1.256 0.8866 -0.3819 0.2609 Bcc 0.0159 8.501 3.033 2.835 0.3335 0.9187 0.2115 Baa -0.0106 -5.631 -2.009 -1.878 0.9932 -0.1148 0.0170 14 H(1) Bbb -0.0080 -4.268 -1.523 -1.424 0.0230 0.3384 0.9407 Bcc 0.0186 9.899 3.532 3.302 0.1138 0.9340 -0.3388 Baa -0.0014 -0.193 -0.069 -0.064 0.1781 0.9137 0.3652 15 C(13) Bbb -0.0013 -0.176 -0.063 -0.059 0.1290 -0.3896 0.9119 Bcc 0.0027 0.369 0.132 0.123 0.9755 -0.1153 -0.1872 Baa -0.0017 -0.912 -0.325 -0.304 0.3201 -0.4908 0.8104 16 H(1) Bbb -0.0016 -0.836 -0.298 -0.279 0.2463 0.8691 0.4290 Bcc 0.0033 1.748 0.624 0.583 0.9148 -0.0622 -0.3990 Baa -0.0018 -0.978 -0.349 -0.326 -0.0840 -0.4869 0.8694 17 H(1) Bbb -0.0017 -0.905 -0.323 -0.302 0.3117 0.8159 0.4870 Bcc 0.0035 1.883 0.672 0.628 0.9465 -0.3119 -0.0832 Baa -0.0008 -0.415 -0.148 -0.138 0.0665 -0.6041 0.7942 18 H(1) Bbb -0.0008 -0.403 -0.144 -0.135 0.2278 0.7841 0.5773 Bcc 0.0015 0.818 0.292 0.273 0.9714 -0.1426 -0.1897 Baa -0.0010 0.073 0.026 0.024 -0.2303 0.3762 0.8975 19 O(17) Bbb -0.0010 0.070 0.025 0.023 0.0669 0.9262 -0.3711 Bcc 0.0020 -0.143 -0.051 -0.048 0.9708 0.0255 0.2385 Baa -0.0010 -0.528 -0.189 -0.176 -0.3233 -0.4623 0.8257 20 H(1) Bbb -0.0010 -0.516 -0.184 -0.172 -0.0615 0.8810 0.4691 Bcc 0.0020 1.045 0.373 0.348 0.9443 -0.1009 0.3132 Baa -0.8561 61.949 22.105 20.664 0.1062 0.3561 0.9284 21 O(17) Bbb -0.7716 55.831 19.922 18.623 0.4259 0.8274 -0.3661 Bcc 1.6277 -117.780 -42.027 -39.287 0.8985 -0.4343 0.0638 Baa -1.5292 110.653 39.484 36.910 0.2880 0.6977 0.6560 22 O(17) Bbb -1.4868 107.584 38.389 35.886 -0.3170 -0.5769 0.7528 Bcc 3.0160 -218.238 -77.873 -72.796 0.9037 -0.4247 0.0550 --------------------------------------------------------------------------------- 1\1\GINC-NODE144\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\04-Apr-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\M043\\0,2\H,2.35146482 99,1.9437613009,0.1340266182\C,2.3544545061,1.1027641886,-0.5595738905 \H,1.861720949,1.4056599253,-1.4827947986\H,3.3893581443,0.8538235384, -0.790795319\C,1.6651630803,-0.1021501898,0.0632747623\C,0.2529298705, 0.2410348883,0.5592835062\H,0.3555742643,1.006836067,1.3323606297\H,-0 .1574297519,-0.6473004273,1.0488794217\C,-0.7304007652,0.7185411831,-0 .5036054094\H,-0.8294641325,-0.0119405772,-1.3073973399\H,-0.379381787 1,1.6472138452,-0.9579894335\C,-2.1124448418,0.9910540865,0.0517722497 \H,-2.0839466955,1.6604848849,0.9111964959\H,-2.7838847424,1.389969366 8,-0.7071184481\C,1.6523647327,-1.2800877124,-0.9081366391\H,1.1301684 068,-1.0362694185,-1.8331245711\H,1.1561631994,-2.144433938,-0.4611449 527\H,2.6754140548,-1.5596910096,-1.1570988435\O,2.4637281813,-0.43522 91842,1.2000279975\H,2.0861089888,-1.2076036614,1.6240745795\O,-2.7271 948989,-0.2117665134,0.5764701843\O,-3.0456215928,-1.0404706432,-0.375 0317997\\Version=EM64L-G09RevD.01\State=2-A\HF=-462.0458891\S2=0.75459 6\S2-1=0.\S2A=0.750014\RMSD=3.854e-09\RMSF=8.585e-06\Dipole=0.1024065, 0.6437969,-0.2630499\Quadrupole=-6.4575501,4.2500738,2.2074763,-5.5689 322,-2.0309117,-1.3949447\PG=C01 [X(C6H13O3)]\\@ FLOATING POINT NUMBERS ARE LIKE SANDPILES: EVERY TIME THAT YOU MOVE ONE, YOU LOSE A LITTLE SAND AND YOU PICK UP A LITTLE DIRT. Job cpu time: 4 days 9 hours 15 minutes 21.3 seconds. File lengths (MBytes): RWF= 539 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Wed Apr 4 18:14:56 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "25-mhhp-r043-avtz.chk" ---- M043 ---- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,2.3514648299,1.9437613009,0.1340266182 C,0,2.3544545061,1.1027641886,-0.5595738905 H,0,1.861720949,1.4056599253,-1.4827947986 H,0,3.3893581443,0.8538235384,-0.790795319 C,0,1.6651630803,-0.1021501898,0.0632747623 C,0,0.2529298705,0.2410348883,0.5592835062 H,0,0.3555742643,1.006836067,1.3323606297 H,0,-0.1574297519,-0.6473004273,1.0488794217 C,0,-0.7304007652,0.7185411831,-0.5036054094 H,0,-0.8294641325,-0.0119405772,-1.3073973399 H,0,-0.3793817871,1.6472138452,-0.9579894335 C,0,-2.1124448418,0.9910540865,0.0517722497 H,0,-2.0839466955,1.6604848849,0.9111964959 H,0,-2.7838847424,1.3899693668,-0.7071184481 C,0,1.6523647327,-1.2800877124,-0.9081366391 H,0,1.1301684068,-1.0362694185,-1.8331245711 H,0,1.1561631994,-2.144433938,-0.4611449527 H,0,2.6754140548,-1.5596910096,-1.1570988435 O,0,2.4637281813,-0.4352291842,1.2000279975 H,0,2.0861089888,-1.2076036614,1.6240745795 O,0,-2.7271948989,-0.2117665134,0.5764701843 O,0,-3.0456215928,-1.0404706432,-0.3750317997 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0901 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0894 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0892 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5215 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5356 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5269 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4286 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.093 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0942 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5247 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0918 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5142 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0898 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.089 calculate D2E/DX2 analytically ! ! R16 R(12,21) 1.4491 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0898 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0923 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0894 calculate D2E/DX2 analytically ! ! R20 R(19,20) 0.9586 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.3013 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.8719 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.2994 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.4413 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.2625 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 111.235 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 109.6544 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 111.8314 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 110.7511 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 104.9006 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 111.7275 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 108.0084 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 109.3331 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.3779 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 107.938 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 115.9719 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.7125 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 109.5245 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 108.9241 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 111.2592 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 110.4354 calculate D2E/DX2 analytically ! ! A21 A(6,9,12) 112.9127 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.9881 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 107.9359 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 107.0377 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 112.083 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 111.9064 calculate D2E/DX2 analytically ! ! A27 A(9,12,21) 111.7537 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 109.9186 calculate D2E/DX2 analytically ! ! A29 A(13,12,21) 103.6168 calculate D2E/DX2 analytically ! ! A30 A(14,12,21) 107.1465 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 111.802 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 110.7279 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 109.6046 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 107.8599 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.2657 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.4834 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 108.6412 calculate D2E/DX2 analytically ! ! A38 A(12,21,22) 111.5694 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 54.0777 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) 179.4049 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -62.7449 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -66.9308 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 58.3964 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) 176.2467 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 173.3481 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -61.3247 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 56.5255 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) -61.7783 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -176.4885 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) 61.0405 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 173.4354 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 58.7252 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) -63.7458 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 53.1516 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) -61.5586 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) 175.9704 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -59.6169 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) -179.9185 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 60.4372 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 65.7688 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -54.5328 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -174.1772 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) -174.726 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 64.9724 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -54.672 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) -178.6452 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) 61.9391 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -59.8354 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) 56.4546 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) -62.2 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,12) 178.0013 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) 178.1382 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) 59.4836 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,12) -60.3151 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) -65.4948 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 175.8506 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,12) 56.052 calculate D2E/DX2 analytically ! ! D40 D(6,9,12,13) 52.413 calculate D2E/DX2 analytically ! ! D41 D(6,9,12,14) 176.4285 calculate D2E/DX2 analytically ! ! D42 D(6,9,12,21) -63.4002 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,13) 175.819 calculate D2E/DX2 analytically ! ! D44 D(10,9,12,14) -60.1655 calculate D2E/DX2 analytically ! ! D45 D(10,9,12,21) 60.0058 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,13) -69.3219 calculate D2E/DX2 analytically ! ! D47 D(11,9,12,14) 54.6936 calculate D2E/DX2 analytically ! ! D48 D(11,9,12,21) 174.8649 calculate D2E/DX2 analytically ! ! D49 D(9,12,21,22) -69.98 calculate D2E/DX2 analytically ! ! D50 D(13,12,21,22) 169.1466 calculate D2E/DX2 analytically ! ! D51 D(14,12,21,22) 52.942 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.351465 1.943761 0.134027 2 6 0 2.354455 1.102764 -0.559574 3 1 0 1.861721 1.405660 -1.482795 4 1 0 3.389358 0.853824 -0.790795 5 6 0 1.665163 -0.102150 0.063275 6 6 0 0.252930 0.241035 0.559284 7 1 0 0.355574 1.006836 1.332361 8 1 0 -0.157430 -0.647300 1.048879 9 6 0 -0.730401 0.718541 -0.503605 10 1 0 -0.829464 -0.011941 -1.307397 11 1 0 -0.379382 1.647214 -0.957989 12 6 0 -2.112445 0.991054 0.051772 13 1 0 -2.083947 1.660485 0.911196 14 1 0 -2.783885 1.389969 -0.707118 15 6 0 1.652365 -1.280088 -0.908137 16 1 0 1.130168 -1.036269 -1.833125 17 1 0 1.156163 -2.144434 -0.461145 18 1 0 2.675414 -1.559691 -1.157099 19 8 0 2.463728 -0.435229 1.200028 20 1 0 2.086109 -1.207604 1.624075 21 8 0 -2.727195 -0.211767 0.576470 22 8 0 -3.045622 -1.040471 -0.375032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090122 0.000000 3 H 1.772996 1.089435 0.000000 4 H 1.766489 1.089248 1.765520 0.000000 5 C 2.159113 1.521474 2.168515 2.148527 0.000000 6 C 2.735684 2.531961 2.848621 3.469208 1.535644 7 H 2.509465 2.753932 3.217552 3.706083 2.134351 8 H 3.720902 3.458238 3.834187 4.268194 2.142534 9 C 3.377223 3.109195 2.854827 4.131972 2.594921 10 H 4.002597 3.455307 3.046774 4.337613 2.847814 11 H 2.956005 2.815852 2.314370 3.854974 2.878093 12 C 4.565184 4.509924 4.280279 5.567638 3.932626 13 H 4.511886 4.708888 4.622167 5.788311 4.228673 14 H 5.233166 5.148474 4.709944 6.197046 4.755413 15 C 3.459487 2.508468 2.754506 2.753996 1.526873 16 H 3.773835 2.774216 2.573115 3.124554 2.180626 17 H 4.300734 3.462641 3.760950 3.753049 2.169106 18 H 3.747816 2.747493 3.092164 2.543412 2.152753 19 O 2.609321 2.339565 3.308901 2.545943 1.428585 20 H 3.495963 3.190318 4.065973 3.432133 1.958397 21 O 5.534875 5.370451 5.283445 6.357446 4.423595 22 O 6.188160 5.812773 5.593988 6.720876 4.823282 6 7 8 9 10 6 C 0.000000 7 H 1.092994 0.000000 8 H 1.094184 1.754908 0.000000 9 C 1.524692 2.152493 2.145700 0.000000 10 H 2.172572 3.067661 2.531275 1.090641 0.000000 11 H 2.163163 2.489166 3.056400 1.091839 1.754267 12 C 2.532804 2.780517 2.738706 1.514184 2.121174 13 H 2.756750 2.560449 3.009368 2.172788 3.048425 14 H 3.485121 3.763306 3.759290 2.170030 2.479001 15 C 2.534868 3.454202 2.739651 3.136197 2.815507 16 H 2.850381 3.846371 3.180433 2.882481 2.272839 17 H 2.747283 3.713234 2.499422 3.428929 3.034203 18 H 3.472321 4.262174 3.704565 4.149334 3.834357 19 O 2.399066 2.557612 2.634063 3.799475 4.160706 20 H 2.567660 2.825525 2.382909 4.021167 4.303917 21 O 3.014377 3.399975 2.648878 2.453410 2.681468 22 O 3.660006 4.321433 3.244034 2.910481 2.615059 11 12 13 14 15 11 H 0.000000 12 C 2.110372 0.000000 13 H 2.529738 1.089752 0.000000 14 H 2.431202 1.088981 1.783826 0.000000 15 C 3.563646 4.500367 5.090871 5.181691 0.000000 16 H 3.200888 4.263498 5.013414 4.740711 1.089834 17 H 4.120843 4.558308 5.182571 5.298725 1.092297 18 H 4.433471 5.557991 6.107282 6.221489 1.089399 19 O 4.132418 4.928908 5.015654 5.874181 2.411733 20 H 4.571180 4.993404 5.111115 5.991551 2.570113 21 O 3.364907 1.449139 2.007769 2.053380 4.746147 22 O 3.830447 2.275977 3.142350 2.466947 4.734205 16 17 18 19 20 16 H 0.000000 17 H 1.763812 0.000000 18 H 1.766003 1.770423 0.000000 19 O 3.367439 2.718566 2.620166 0.000000 20 H 3.591017 2.467912 2.864642 0.958631 0.000000 21 O 4.622251 4.460081 5.831839 5.233015 5.025640 22 O 4.423039 4.345244 5.797540 5.761950 5.509902 21 22 21 O 0.000000 22 O 1.301346 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.342224 1.944662 0.130163 2 6 0 2.342894 1.103363 -0.563077 3 1 0 1.847995 1.406178 -1.485165 4 1 0 3.377041 0.853651 -0.796838 5 6 0 1.654419 -0.100834 0.062058 6 6 0 0.243683 0.243482 0.561530 7 1 0 0.348801 1.009551 1.334009 8 1 0 -0.165998 -0.644375 1.052561 9 6 0 -0.742056 0.721165 -0.499046 10 1 0 -0.843649 -0.009601 -1.302264 11 1 0 -0.391600 1.649413 -0.954731 12 6 0 -2.122497 0.994815 0.059748 13 1 0 -2.091366 1.664599 0.918805 14 1 0 -2.795619 1.393836 -0.697595 15 6 0 1.638372 -1.279184 -0.908805 16 1 0 1.113967 -1.035428 -1.832559 17 1 0 1.142756 -2.143015 -0.460169 18 1 0 2.660599 -1.559559 -1.160263 19 8 0 2.455675 -0.433939 1.196909 20 1 0 2.078643 -1.205884 1.622256 21 8 0 -2.736681 -0.207379 0.586541 22 8 0 -3.058079 -1.036289 -0.363782 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0208144 0.7499262 0.7172867 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 488.1946477040 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 = 488.1797870988 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.71D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r043-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045889064 A.U. after 1 cycles NFock= 1 Conv=0.51D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 713 NBasis= 713 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 713 NOA= 37 NOB= 36 NVA= 676 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.10368424D+03 **** Warning!!: The largest beta MO coefficient is 0.10410109D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.16D-14 1.45D-09 XBig12= 6.68D+01 1.59D+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= 8.07D+00 5.87D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 3.92D-01 9.26D-02. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 6.25D-03 8.87D-03. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 9.11D-05 1.21D-03. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 9.15D-07 9.04D-05. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 8.98D-09 8.28D-06. 39 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 8.44D-11 7.33D-07. 3 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 9.49D-13 5.74D-08. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 1.32D-14 5.89D-09. 3 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 4.19D-15 4.02D-09. 3 vectors produced by pass 11 Test12= 7.16D-14 1.45D-09 XBig12= 4.29D-15 6.35D-09. 3 vectors produced by pass 12 Test12= 7.16D-14 1.45D-09 XBig12= 2.81D-15 4.10D-09. 1 vectors produced by pass 13 Test12= 7.16D-14 1.45D-09 XBig12= 9.06D-16 3.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 517 with 69 vectors. Isotropic polarizability for W= 0.000000 88.76 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 -- -19.37713 -19.32482 -19.25144 -10.35578 -10.34987 Alpha occ. eigenvalues -- -10.30241 -10.29018 -10.27767 -10.27520 -1.31152 Alpha occ. eigenvalues -- -1.13020 -0.99206 -0.91528 -0.86400 -0.79669 Alpha occ. eigenvalues -- -0.78913 -0.71625 -0.66464 -0.62596 -0.61501 Alpha occ. eigenvalues -- -0.59848 -0.58292 -0.55565 -0.54668 -0.52502 Alpha occ. eigenvalues -- -0.50761 -0.48672 -0.47992 -0.46785 -0.46466 Alpha occ. eigenvalues -- -0.44358 -0.43597 -0.42971 -0.40490 -0.37213 Alpha occ. eigenvalues -- -0.37052 -0.35888 Alpha virt. eigenvalues -- 0.02750 0.03402 0.03645 0.04116 0.05091 Alpha virt. eigenvalues -- 0.05464 0.05662 0.06029 0.06311 0.07708 Alpha virt. eigenvalues -- 0.08061 0.08224 0.08702 0.10015 0.10606 Alpha virt. eigenvalues -- 0.10837 0.11214 0.11481 0.11968 0.12255 Alpha virt. eigenvalues -- 0.13093 0.13326 0.13730 0.14240 0.14637 Alpha virt. eigenvalues -- 0.14830 0.15007 0.15329 0.15664 0.16308 Alpha virt. eigenvalues -- 0.17083 0.17423 0.17767 0.18667 0.19001 Alpha virt. eigenvalues -- 0.19253 0.19601 0.20227 0.20953 0.21700 Alpha virt. eigenvalues -- 0.21970 0.22797 0.22946 0.23416 0.24146 Alpha virt. eigenvalues -- 0.24525 0.25139 0.25546 0.25904 0.26571 Alpha virt. eigenvalues -- 0.27007 0.27098 0.27438 0.27731 0.28535 Alpha virt. eigenvalues -- 0.28698 0.29279 0.29695 0.30224 0.30635 Alpha virt. eigenvalues -- 0.31398 0.31488 0.32173 0.32544 0.33309 Alpha virt. eigenvalues -- 0.33806 0.34143 0.34369 0.35143 0.35401 Alpha virt. eigenvalues -- 0.35630 0.36825 0.36956 0.37299 0.37552 Alpha virt. eigenvalues -- 0.38180 0.38302 0.38878 0.39137 0.39702 Alpha virt. eigenvalues -- 0.40206 0.40525 0.41123 0.41841 0.42127 Alpha virt. eigenvalues -- 0.42471 0.42989 0.43095 0.43786 0.44241 Alpha virt. eigenvalues -- 0.44273 0.44791 0.45337 0.46406 0.46562 Alpha virt. eigenvalues -- 0.46718 0.47667 0.48412 0.48470 0.49023 Alpha virt. eigenvalues -- 0.49240 0.50125 0.50434 0.51451 0.51727 Alpha virt. eigenvalues -- 0.51950 0.52142 0.52938 0.53155 0.53407 Alpha virt. eigenvalues -- 0.53937 0.54559 0.54691 0.55140 0.55990 Alpha virt. eigenvalues -- 0.56874 0.57191 0.57852 0.58682 0.59180 Alpha virt. eigenvalues -- 0.59520 0.59983 0.60553 0.60946 0.61452 Alpha virt. eigenvalues -- 0.61629 0.62653 0.62987 0.63243 0.64173 Alpha virt. eigenvalues -- 0.66079 0.66602 0.67024 0.67383 0.67955 Alpha virt. eigenvalues -- 0.69058 0.69412 0.70245 0.71264 0.71971 Alpha virt. eigenvalues -- 0.72765 0.73043 0.73200 0.74140 0.75147 Alpha virt. eigenvalues -- 0.75878 0.76107 0.76817 0.77174 0.77574 Alpha virt. eigenvalues -- 0.78214 0.79339 0.79892 0.79908 0.80370 Alpha virt. eigenvalues -- 0.80962 0.82392 0.82973 0.83722 0.84191 Alpha virt. eigenvalues -- 0.84412 0.85065 0.85421 0.86180 0.86710 Alpha virt. eigenvalues -- 0.86845 0.87288 0.87453 0.88617 0.89188 Alpha virt. eigenvalues -- 0.89440 0.89981 0.90366 0.91392 0.92221 Alpha virt. eigenvalues -- 0.92925 0.93175 0.93679 0.94573 0.95044 Alpha virt. eigenvalues -- 0.95109 0.96034 0.96468 0.97336 0.97712 Alpha virt. eigenvalues -- 0.98431 0.99360 0.99979 1.00912 1.01196 Alpha virt. eigenvalues -- 1.01748 1.02515 1.02804 1.03305 1.03807 Alpha virt. eigenvalues -- 1.05056 1.05884 1.06440 1.06589 1.07083 Alpha virt. eigenvalues -- 1.07296 1.07856 1.08635 1.09554 1.10276 Alpha virt. eigenvalues -- 1.10646 1.11327 1.11416 1.12677 1.12921 Alpha virt. eigenvalues -- 1.13749 1.14462 1.15401 1.16442 1.16853 Alpha virt. eigenvalues -- 1.17623 1.17816 1.18666 1.19017 1.19697 Alpha virt. eigenvalues -- 1.20152 1.20770 1.21841 1.22542 1.23161 Alpha virt. eigenvalues -- 1.23908 1.25225 1.26431 1.26883 1.27169 Alpha virt. eigenvalues -- 1.27896 1.28669 1.29152 1.29913 1.30963 Alpha virt. eigenvalues -- 1.31819 1.33163 1.33485 1.33961 1.35138 Alpha virt. eigenvalues -- 1.35594 1.36296 1.37249 1.38569 1.39175 Alpha virt. eigenvalues -- 1.39718 1.40301 1.41425 1.41877 1.42059 Alpha virt. eigenvalues -- 1.42890 1.44065 1.44716 1.45629 1.45889 Alpha virt. eigenvalues -- 1.46510 1.46900 1.47634 1.48698 1.49954 Alpha virt. eigenvalues -- 1.51153 1.51763 1.52205 1.52860 1.53415 Alpha virt. eigenvalues -- 1.53614 1.54727 1.55056 1.55639 1.56547 Alpha virt. eigenvalues -- 1.56793 1.57177 1.58886 1.59418 1.59930 Alpha virt. eigenvalues -- 1.60964 1.61458 1.62100 1.62256 1.62704 Alpha virt. eigenvalues -- 1.63628 1.64077 1.64599 1.65244 1.65777 Alpha virt. eigenvalues -- 1.66754 1.67210 1.68549 1.68823 1.69568 Alpha virt. eigenvalues -- 1.70511 1.70987 1.71556 1.71933 1.73193 Alpha virt. eigenvalues -- 1.73406 1.74358 1.75653 1.75977 1.76119 Alpha virt. eigenvalues -- 1.76991 1.77682 1.79319 1.80047 1.80664 Alpha virt. eigenvalues -- 1.81691 1.82078 1.82910 1.83508 1.84140 Alpha virt. eigenvalues -- 1.84608 1.85136 1.86406 1.88351 1.88851 Alpha virt. eigenvalues -- 1.90318 1.91181 1.91520 1.92499 1.92985 Alpha virt. eigenvalues -- 1.94058 1.94228 1.96294 1.96554 1.97015 Alpha virt. eigenvalues -- 1.97995 1.98097 1.99578 2.00731 2.01317 Alpha virt. eigenvalues -- 2.02455 2.03563 2.03905 2.04735 2.05979 Alpha virt. eigenvalues -- 2.06833 2.06925 2.08209 2.09322 2.10188 Alpha virt. eigenvalues -- 2.11184 2.12233 2.13631 2.14228 2.15458 Alpha virt. eigenvalues -- 2.16524 2.17621 2.17643 2.18164 2.19328 Alpha virt. eigenvalues -- 2.19933 2.21275 2.21480 2.22580 2.23573 Alpha virt. eigenvalues -- 2.24498 2.25465 2.26520 2.27104 2.28624 Alpha virt. eigenvalues -- 2.29237 2.29782 2.31055 2.33101 2.34586 Alpha virt. eigenvalues -- 2.35411 2.36275 2.36790 2.38956 2.40623 Alpha virt. eigenvalues -- 2.40973 2.41876 2.43432 2.45768 2.46782 Alpha virt. eigenvalues -- 2.47266 2.47533 2.49182 2.50264 2.51545 Alpha virt. eigenvalues -- 2.54067 2.55483 2.56436 2.58778 2.60267 Alpha virt. eigenvalues -- 2.63701 2.64323 2.65193 2.66895 2.68318 Alpha virt. eigenvalues -- 2.70932 2.72337 2.73444 2.75174 2.78504 Alpha virt. eigenvalues -- 2.80439 2.82695 2.83871 2.86324 2.87800 Alpha virt. eigenvalues -- 2.89196 2.89764 2.93109 2.93614 2.97190 Alpha virt. eigenvalues -- 2.98321 3.00760 3.02060 3.03371 3.05686 Alpha virt. eigenvalues -- 3.08474 3.09507 3.12354 3.14452 3.16534 Alpha virt. eigenvalues -- 3.20482 3.23561 3.26816 3.30141 3.30745 Alpha virt. eigenvalues -- 3.30932 3.31819 3.33614 3.34203 3.35856 Alpha virt. eigenvalues -- 3.37308 3.37778 3.40380 3.40961 3.43729 Alpha virt. eigenvalues -- 3.44393 3.45457 3.47295 3.49263 3.50211 Alpha virt. eigenvalues -- 3.50556 3.51865 3.52460 3.52903 3.53414 Alpha virt. eigenvalues -- 3.54290 3.55901 3.57481 3.57874 3.59305 Alpha virt. eigenvalues -- 3.59742 3.60529 3.61997 3.63326 3.63923 Alpha virt. eigenvalues -- 3.64293 3.66880 3.67150 3.69034 3.70228 Alpha virt. eigenvalues -- 3.70845 3.71833 3.72763 3.73409 3.74778 Alpha virt. eigenvalues -- 3.75564 3.76804 3.78030 3.79091 3.79553 Alpha virt. eigenvalues -- 3.80819 3.82497 3.82645 3.83509 3.85232 Alpha virt. eigenvalues -- 3.85744 3.86918 3.88081 3.89721 3.90682 Alpha virt. eigenvalues -- 3.92075 3.93237 3.93791 3.94579 3.96113 Alpha virt. eigenvalues -- 3.96799 3.97805 3.98910 4.01580 4.02596 Alpha virt. eigenvalues -- 4.03042 4.05512 4.06294 4.07522 4.07870 Alpha virt. eigenvalues -- 4.09034 4.09900 4.10953 4.13943 4.14446 Alpha virt. eigenvalues -- 4.14855 4.15203 4.16867 4.19175 4.19814 Alpha virt. eigenvalues -- 4.20875 4.22198 4.24561 4.25906 4.26152 Alpha virt. eigenvalues -- 4.27392 4.28408 4.30408 4.31017 4.31747 Alpha virt. eigenvalues -- 4.33313 4.35642 4.37950 4.38358 4.40322 Alpha virt. eigenvalues -- 4.43684 4.44388 4.45886 4.46474 4.47005 Alpha virt. eigenvalues -- 4.48833 4.49648 4.51422 4.51950 4.54027 Alpha virt. eigenvalues -- 4.55486 4.55908 4.56604 4.59864 4.60061 Alpha virt. eigenvalues -- 4.62777 4.63991 4.65784 4.66340 4.66393 Alpha virt. eigenvalues -- 4.67197 4.68478 4.69869 4.70980 4.72283 Alpha virt. eigenvalues -- 4.73530 4.74812 4.77098 4.78657 4.80263 Alpha virt. eigenvalues -- 4.82089 4.83598 4.85540 4.86176 4.88809 Alpha virt. eigenvalues -- 4.90501 4.91033 4.91757 4.92702 4.95183 Alpha virt. eigenvalues -- 4.98596 4.99470 5.01147 5.01382 5.02472 Alpha virt. eigenvalues -- 5.04168 5.05736 5.07273 5.09020 5.11210 Alpha virt. eigenvalues -- 5.11871 5.13785 5.14515 5.15511 5.17333 Alpha virt. eigenvalues -- 5.18134 5.19470 5.19957 5.21081 5.23411 Alpha virt. eigenvalues -- 5.26093 5.26733 5.28687 5.30628 5.32057 Alpha virt. eigenvalues -- 5.32680 5.33094 5.35863 5.36451 5.37873 Alpha virt. eigenvalues -- 5.38419 5.41308 5.42357 5.44078 5.45318 Alpha virt. eigenvalues -- 5.46074 5.49887 5.50625 5.53664 5.53770 Alpha virt. eigenvalues -- 5.56173 5.58951 5.62411 5.62970 5.64032 Alpha virt. eigenvalues -- 5.65598 5.69768 5.72507 5.72953 5.80881 Alpha virt. eigenvalues -- 5.83007 5.84575 5.86881 5.88687 5.89980 Alpha virt. eigenvalues -- 5.91359 5.92580 5.94580 5.95677 5.98208 Alpha virt. eigenvalues -- 5.98913 6.01795 6.05934 6.08325 6.12180 Alpha virt. eigenvalues -- 6.14578 6.16345 6.18172 6.20746 6.24103 Alpha virt. eigenvalues -- 6.24958 6.33828 6.38556 6.41422 6.47559 Alpha virt. eigenvalues -- 6.47837 6.54017 6.59169 6.59652 6.61985 Alpha virt. eigenvalues -- 6.65599 6.66021 6.66700 6.67628 6.68639 Alpha virt. eigenvalues -- 6.68858 6.74001 6.76509 6.77304 6.79488 Alpha virt. eigenvalues -- 6.80990 6.87593 6.92245 6.96756 7.06129 Alpha virt. eigenvalues -- 7.06861 7.12492 7.16028 7.18884 7.23651 Alpha virt. eigenvalues -- 7.25163 7.25730 7.33485 7.35997 7.43244 Alpha virt. eigenvalues -- 7.55388 7.65101 7.75867 7.92527 7.96167 Alpha virt. eigenvalues -- 8.23771 8.33087 13.24302 14.84693 16.64564 Alpha virt. eigenvalues -- 17.35349 17.56986 17.86348 18.07801 18.36164 Alpha virt. eigenvalues -- 19.55337 Beta occ. eigenvalues -- -19.36826 -19.30802 -19.25144 -10.35613 -10.34987 Beta occ. eigenvalues -- -10.30214 -10.29019 -10.27767 -10.27520 -1.28320 Beta occ. eigenvalues -- -1.13020 -0.96408 -0.91030 -0.85785 -0.79668 Beta occ. eigenvalues -- -0.78417 -0.70992 -0.66359 -0.61119 -0.60470 Beta occ. eigenvalues -- -0.58731 -0.56584 -0.54498 -0.53413 -0.52364 Beta occ. eigenvalues -- -0.50136 -0.47975 -0.46774 -0.46348 -0.45395 Beta occ. eigenvalues -- -0.44292 -0.43334 -0.42902 -0.40438 -0.36116 Beta occ. eigenvalues -- -0.35263 Beta virt. eigenvalues -- -0.03538 0.02797 0.03434 0.03645 0.04165 Beta virt. eigenvalues -- 0.05094 0.05524 0.05689 0.06062 0.06330 Beta virt. eigenvalues -- 0.07723 0.08104 0.08256 0.08714 0.10022 Beta virt. eigenvalues -- 0.10665 0.10874 0.11271 0.11544 0.11972 Beta virt. eigenvalues -- 0.12283 0.13147 0.13360 0.13771 0.14254 Beta virt. eigenvalues -- 0.14715 0.14907 0.15072 0.15368 0.15863 Beta virt. eigenvalues -- 0.16443 0.17159 0.17429 0.17811 0.18700 Beta virt. eigenvalues -- 0.19028 0.19328 0.19723 0.20473 0.20974 Beta virt. eigenvalues -- 0.21854 0.22044 0.22974 0.23126 0.23467 Beta virt. eigenvalues -- 0.24239 0.24760 0.25437 0.25573 0.25930 Beta virt. eigenvalues -- 0.26620 0.27114 0.27262 0.27604 0.27845 Beta virt. eigenvalues -- 0.28657 0.28819 0.29349 0.29834 0.30261 Beta virt. eigenvalues -- 0.30684 0.31446 0.31633 0.32214 0.32573 Beta virt. eigenvalues -- 0.33327 0.33871 0.34161 0.34375 0.35189 Beta virt. eigenvalues -- 0.35426 0.35695 0.36858 0.37001 0.37321 Beta virt. eigenvalues -- 0.37567 0.38199 0.38333 0.38928 0.39167 Beta virt. eigenvalues -- 0.39717 0.40241 0.40546 0.41144 0.41900 Beta virt. eigenvalues -- 0.42162 0.42515 0.42995 0.43167 0.43807 Beta virt. eigenvalues -- 0.44256 0.44309 0.44834 0.45357 0.46429 Beta virt. eigenvalues -- 0.46623 0.46750 0.47738 0.48434 0.48486 Beta virt. eigenvalues -- 0.49039 0.49274 0.50141 0.50449 0.51470 Beta virt. eigenvalues -- 0.51797 0.51986 0.52164 0.52979 0.53186 Beta virt. eigenvalues -- 0.53418 0.53960 0.54558 0.54721 0.55198 Beta virt. eigenvalues -- 0.56007 0.56894 0.57248 0.57883 0.58713 Beta virt. eigenvalues -- 0.59202 0.59657 0.60014 0.60601 0.60973 Beta virt. eigenvalues -- 0.61490 0.61672 0.62706 0.63018 0.63321 Beta virt. eigenvalues -- 0.64227 0.66082 0.66628 0.67049 0.67406 Beta virt. eigenvalues -- 0.67994 0.69106 0.69526 0.70356 0.71370 Beta virt. eigenvalues -- 0.72021 0.72804 0.73055 0.73212 0.74268 Beta virt. eigenvalues -- 0.75241 0.76059 0.76164 0.76877 0.77333 Beta virt. eigenvalues -- 0.77710 0.78279 0.79436 0.79925 0.80004 Beta virt. eigenvalues -- 0.80504 0.81072 0.82472 0.83069 0.83804 Beta virt. eigenvalues -- 0.84230 0.84442 0.85139 0.85504 0.86200 Beta virt. eigenvalues -- 0.86820 0.86923 0.87409 0.87513 0.88745 Beta virt. eigenvalues -- 0.89282 0.89492 0.90025 0.90422 0.91419 Beta virt. eigenvalues -- 0.92318 0.92970 0.93334 0.93748 0.94598 Beta virt. eigenvalues -- 0.95144 0.95185 0.96082 0.96639 0.97415 Beta virt. eigenvalues -- 0.97780 0.98651 0.99533 0.99992 1.00927 Beta virt. eigenvalues -- 1.01240 1.01812 1.02606 1.02890 1.03456 Beta virt. eigenvalues -- 1.03827 1.05103 1.05966 1.06517 1.06678 Beta virt. eigenvalues -- 1.07115 1.07379 1.07912 1.08660 1.09629 Beta virt. eigenvalues -- 1.10336 1.10696 1.11397 1.11542 1.12708 Beta virt. eigenvalues -- 1.12928 1.13774 1.14460 1.15485 1.16452 Beta virt. eigenvalues -- 1.16891 1.17675 1.17835 1.18696 1.19045 Beta virt. eigenvalues -- 1.19716 1.20252 1.20806 1.21940 1.22596 Beta virt. eigenvalues -- 1.23215 1.23938 1.25309 1.26480 1.26924 Beta virt. eigenvalues -- 1.27233 1.27974 1.28668 1.29282 1.29922 Beta virt. eigenvalues -- 1.31000 1.31833 1.33225 1.33500 1.34025 Beta virt. eigenvalues -- 1.35164 1.35602 1.36438 1.37338 1.38660 Beta virt. eigenvalues -- 1.39224 1.39743 1.40330 1.41477 1.41945 Beta virt. eigenvalues -- 1.42130 1.42923 1.44095 1.44732 1.45763 Beta virt. eigenvalues -- 1.45927 1.46642 1.46960 1.47664 1.48798 Beta virt. eigenvalues -- 1.50063 1.51183 1.51850 1.52343 1.52935 Beta virt. eigenvalues -- 1.53439 1.53654 1.54756 1.55134 1.55717 Beta virt. eigenvalues -- 1.56611 1.56824 1.57216 1.59001 1.59524 Beta virt. eigenvalues -- 1.60010 1.61010 1.61504 1.62161 1.62329 Beta virt. eigenvalues -- 1.62745 1.63638 1.64148 1.64767 1.65270 Beta virt. eigenvalues -- 1.65800 1.66840 1.67247 1.68578 1.68905 Beta virt. eigenvalues -- 1.69601 1.70555 1.71115 1.71607 1.72022 Beta virt. eigenvalues -- 1.73249 1.73474 1.74414 1.75697 1.76012 Beta virt. eigenvalues -- 1.76250 1.77041 1.77708 1.79356 1.80221 Beta virt. eigenvalues -- 1.80713 1.81742 1.82104 1.82928 1.83715 Beta virt. eigenvalues -- 1.84363 1.84697 1.85154 1.86500 1.88397 Beta virt. eigenvalues -- 1.88902 1.90391 1.91228 1.91605 1.92578 Beta virt. eigenvalues -- 1.93211 1.94227 1.94378 1.96339 1.96627 Beta virt. eigenvalues -- 1.97159 1.98028 1.98511 1.99780 2.00842 Beta virt. eigenvalues -- 2.01364 2.02598 2.03638 2.04028 2.05077 Beta virt. eigenvalues -- 2.06223 2.06929 2.07243 2.08360 2.09439 Beta virt. eigenvalues -- 2.10383 2.11562 2.12402 2.13879 2.14619 Beta virt. eigenvalues -- 2.15716 2.16885 2.17795 2.18028 2.18457 Beta virt. eigenvalues -- 2.19658 2.20115 2.21615 2.21656 2.22993 Beta virt. eigenvalues -- 2.23866 2.24733 2.26244 2.26808 2.27682 Beta virt. eigenvalues -- 2.28880 2.29785 2.30177 2.31186 2.33469 Beta virt. eigenvalues -- 2.34705 2.35457 2.36399 2.37135 2.39212 Beta virt. eigenvalues -- 2.41015 2.41198 2.42024 2.43666 2.45950 Beta virt. eigenvalues -- 2.46921 2.47342 2.47908 2.49464 2.50481 Beta virt. eigenvalues -- 2.51649 2.54257 2.55718 2.56733 2.59081 Beta virt. eigenvalues -- 2.60395 2.63965 2.64542 2.65303 2.67283 Beta virt. eigenvalues -- 2.68602 2.71286 2.72495 2.73728 2.75312 Beta virt. eigenvalues -- 2.78810 2.80582 2.83014 2.84080 2.86424 Beta virt. eigenvalues -- 2.87857 2.89544 2.90284 2.93483 2.94028 Beta virt. eigenvalues -- 2.97718 2.98448 3.00823 3.02227 3.03564 Beta virt. eigenvalues -- 3.05741 3.08512 3.09555 3.12480 3.14974 Beta virt. eigenvalues -- 3.16647 3.21450 3.23622 3.26938 3.30307 Beta virt. eigenvalues -- 3.30919 3.31150 3.31839 3.33752 3.34785 Beta virt. eigenvalues -- 3.36221 3.37388 3.37834 3.40447 3.41127 Beta virt. eigenvalues -- 3.43763 3.44613 3.45545 3.47391 3.49300 Beta virt. eigenvalues -- 3.50333 3.50608 3.51953 3.52609 3.52923 Beta virt. eigenvalues -- 3.53469 3.54341 3.55990 3.57499 3.57898 Beta virt. eigenvalues -- 3.59386 3.59758 3.60590 3.62043 3.63358 Beta virt. eigenvalues -- 3.64009 3.64336 3.66913 3.67214 3.69055 Beta virt. eigenvalues -- 3.70282 3.70883 3.71839 3.72827 3.73437 Beta virt. eigenvalues -- 3.74806 3.75662 3.76821 3.78057 3.79166 Beta virt. eigenvalues -- 3.79594 3.80876 3.82557 3.82684 3.83544 Beta virt. eigenvalues -- 3.85293 3.85769 3.86957 3.88106 3.89762 Beta virt. eigenvalues -- 3.90713 3.92109 3.93305 3.93832 3.94602 Beta virt. eigenvalues -- 3.96163 3.96906 3.97894 3.98977 4.01683 Beta virt. eigenvalues -- 4.02856 4.03065 4.05522 4.06475 4.07622 Beta virt. eigenvalues -- 4.07968 4.09137 4.09929 4.11011 4.14091 Beta virt. eigenvalues -- 4.14598 4.14923 4.15325 4.17027 4.19209 Beta virt. eigenvalues -- 4.20038 4.21074 4.22230 4.24846 4.25974 Beta virt. eigenvalues -- 4.26291 4.27418 4.28451 4.30465 4.31201 Beta virt. eigenvalues -- 4.32298 4.33600 4.35772 4.38090 4.38647 Beta virt. eigenvalues -- 4.41411 4.43949 4.44544 4.46033 4.46828 Beta virt. eigenvalues -- 4.47162 4.49244 4.50070 4.51440 4.52226 Beta virt. eigenvalues -- 4.54117 4.55572 4.55996 4.56811 4.59920 Beta virt. eigenvalues -- 4.60357 4.62917 4.64077 4.66083 4.66382 Beta virt. eigenvalues -- 4.66848 4.67423 4.68595 4.69922 4.71254 Beta virt. eigenvalues -- 4.72358 4.73704 4.75186 4.77180 4.79057 Beta virt. eigenvalues -- 4.80799 4.82130 4.83713 4.85599 4.86358 Beta virt. eigenvalues -- 4.88942 4.90561 4.91090 4.92004 4.92752 Beta virt. eigenvalues -- 4.95254 4.98737 4.99653 5.01220 5.01430 Beta virt. eigenvalues -- 5.02509 5.04237 5.05788 5.07451 5.09039 Beta virt. eigenvalues -- 5.11234 5.11931 5.13933 5.14544 5.15571 Beta virt. eigenvalues -- 5.17372 5.18162 5.19516 5.20034 5.21102 Beta virt. eigenvalues -- 5.23484 5.26175 5.26771 5.28750 5.30660 Beta virt. eigenvalues -- 5.32090 5.32710 5.33112 5.35891 5.36473 Beta virt. eigenvalues -- 5.37905 5.38463 5.41362 5.42397 5.44158 Beta virt. eigenvalues -- 5.45338 5.46087 5.49937 5.50675 5.53699 Beta virt. eigenvalues -- 5.53828 5.56284 5.59030 5.62438 5.62981 Beta virt. eigenvalues -- 5.64111 5.65642 5.70217 5.72693 5.73123 Beta virt. eigenvalues -- 5.81106 5.83104 5.84796 5.87505 5.88742 Beta virt. eigenvalues -- 5.90240 5.91745 5.93162 5.95634 5.95981 Beta virt. eigenvalues -- 5.98239 5.99460 6.01823 6.06933 6.08383 Beta virt. eigenvalues -- 6.12271 6.14934 6.16817 6.18921 6.23459 Beta virt. eigenvalues -- 6.25522 6.28921 6.35137 6.38984 6.43426 Beta virt. eigenvalues -- 6.47880 6.50136 6.55252 6.59361 6.61245 Beta virt. eigenvalues -- 6.62606 6.65799 6.66825 6.67563 6.68290 Beta virt. eigenvalues -- 6.68934 6.69610 6.74561 6.79114 6.80074 Beta virt. eigenvalues -- 6.82604 6.83997 6.89031 6.95945 6.99749 Beta virt. eigenvalues -- 7.06139 7.06886 7.16534 7.18036 7.18904 Beta virt. eigenvalues -- 7.24662 7.25432 7.28367 7.34738 7.36235 Beta virt. eigenvalues -- 7.46364 7.55393 7.65111 7.76865 7.93830 Beta virt. eigenvalues -- 7.96175 8.24815 8.33089 13.27202 14.86087 Beta virt. eigenvalues -- 16.64567 17.35353 17.56998 17.86347 18.07805 Beta virt. eigenvalues -- 18.36167 19.55341 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.409543 0.435707 -0.013425 0.002055 -0.054611 -0.034213 2 C 0.435707 6.656227 0.354398 0.512141 -0.582302 -0.079948 3 H -0.013425 0.354398 0.374464 -0.003926 -0.064201 0.005649 4 H 0.002055 0.512141 -0.003926 0.412845 -0.087565 0.001852 5 C -0.054611 -0.582302 -0.064201 -0.087565 6.167798 -0.046600 6 C -0.034213 -0.079948 0.005649 0.001852 -0.046600 6.038585 7 H -0.031569 -0.047478 0.016524 -0.008326 -0.230150 0.401559 8 H 0.002562 0.022588 0.003514 0.001607 -0.185528 0.399784 9 C 0.004681 0.004362 0.013470 0.001317 0.142316 -0.058499 10 H 0.002543 0.015073 0.004205 0.000183 -0.073316 0.001644 11 H 0.002603 -0.006438 -0.043936 0.008311 0.085008 -0.031486 12 C -0.003946 -0.017737 0.004166 -0.001474 -0.058370 0.035676 13 H -0.000289 -0.002265 0.000131 -0.000168 -0.002028 -0.016778 14 H -0.000266 0.000502 0.000598 -0.000101 0.001942 0.003010 15 C 0.021688 0.010582 -0.025945 -0.030188 -0.226500 -0.073346 16 H -0.003006 -0.014381 0.007151 -0.002043 -0.001331 -0.011489 17 H 0.001769 0.015502 -0.003399 0.000637 -0.050283 -0.046409 18 H -0.000114 -0.035853 -0.000599 -0.020088 -0.110068 0.007784 19 O 0.025774 0.050737 0.003679 0.025602 -0.745776 0.129605 20 H -0.008878 -0.047426 0.000209 -0.004008 0.037403 -0.006181 21 O 0.000463 0.001357 -0.000440 0.000064 0.010993 0.012021 22 O -0.000077 -0.002582 -0.000562 -0.000019 0.004060 0.002957 7 8 9 10 11 12 1 H -0.031569 0.002562 0.004681 0.002543 0.002603 -0.003946 2 C -0.047478 0.022588 0.004362 0.015073 -0.006438 -0.017737 3 H 0.016524 0.003514 0.013470 0.004205 -0.043936 0.004166 4 H -0.008326 0.001607 0.001317 0.000183 0.008311 -0.001474 5 C -0.230150 -0.185528 0.142316 -0.073316 0.085008 -0.058370 6 C 0.401559 0.399784 -0.058499 0.001644 -0.031486 0.035676 7 H 0.692510 0.008642 -0.067687 0.015344 -0.080439 0.039047 8 H 0.008642 0.568896 -0.037838 -0.011650 0.023917 -0.044393 9 C -0.067687 -0.037838 5.940175 0.380795 0.398339 -0.250041 10 H 0.015344 -0.011650 0.380795 0.508204 -0.099823 0.045717 11 H -0.080439 0.023917 0.398339 -0.099823 0.745826 -0.175041 12 C 0.039047 -0.044393 -0.250041 0.045717 -0.175041 6.041044 13 H -0.015632 -0.017020 -0.032768 0.001074 -0.013897 0.382137 14 H 0.009664 0.003845 -0.036860 -0.014920 -0.019502 0.377475 15 C 0.008090 -0.047889 -0.021400 0.000448 -0.004080 0.006621 16 H 0.008257 0.010327 -0.006891 -0.003135 -0.007838 0.007688 17 H -0.002742 -0.024679 0.010071 -0.002694 0.002617 0.002137 18 H 0.003552 -0.011354 0.001077 0.002728 -0.005985 0.000981 19 O 0.030059 0.059788 -0.013840 0.003317 0.002277 0.001921 20 H 0.020285 -0.025615 0.001146 0.001445 -0.000476 0.001410 21 O -0.022297 -0.026268 0.005322 -0.006117 0.005852 -0.057953 22 O -0.005867 0.009778 -0.015910 -0.031323 0.027467 -0.062945 13 14 15 16 17 18 1 H -0.000289 -0.000266 0.021688 -0.003006 0.001769 -0.000114 2 C -0.002265 0.000502 0.010582 -0.014381 0.015502 -0.035853 3 H 0.000131 0.000598 -0.025945 0.007151 -0.003399 -0.000599 4 H -0.000168 -0.000101 -0.030188 -0.002043 0.000637 -0.020088 5 C -0.002028 0.001942 -0.226500 -0.001331 -0.050283 -0.110068 6 C -0.016778 0.003010 -0.073346 -0.011489 -0.046409 0.007784 7 H -0.015632 0.009664 0.008090 0.008257 -0.002742 0.003552 8 H -0.017020 0.003845 -0.047889 0.010327 -0.024679 -0.011354 9 C -0.032768 -0.036860 -0.021400 -0.006891 0.010071 0.001077 10 H 0.001074 -0.014920 0.000448 -0.003135 -0.002694 0.002728 11 H -0.013897 -0.019502 -0.004080 -0.007838 0.002617 -0.005985 12 C 0.382137 0.377475 0.006621 0.007688 0.002137 0.000981 13 H 0.452052 -0.050435 0.001436 0.000790 0.000548 0.000081 14 H -0.050435 0.454422 0.000972 0.000579 0.000277 0.000089 15 C 0.001436 0.000972 6.503740 0.333851 0.421983 0.497073 16 H 0.000790 0.000579 0.333851 0.372459 -0.005542 -0.026000 17 H 0.000548 0.000277 0.421983 -0.005542 0.389745 -0.007631 18 H 0.000081 0.000089 0.497073 -0.026000 -0.007631 0.491385 19 O -0.001174 -0.000019 0.035727 -0.003084 0.009083 0.007620 20 H -0.000010 -0.000030 0.020272 -0.002114 0.007767 0.015879 21 O 0.083103 -0.072223 -0.003714 -0.002107 -0.001381 0.000139 22 O 0.001229 0.023211 0.002103 -0.000112 0.001005 -0.000851 19 20 21 22 1 H 0.025774 -0.008878 0.000463 -0.000077 2 C 0.050737 -0.047426 0.001357 -0.002582 3 H 0.003679 0.000209 -0.000440 -0.000562 4 H 0.025602 -0.004008 0.000064 -0.000019 5 C -0.745776 0.037403 0.010993 0.004060 6 C 0.129605 -0.006181 0.012021 0.002957 7 H 0.030059 0.020285 -0.022297 -0.005867 8 H 0.059788 -0.025615 -0.026268 0.009778 9 C -0.013840 0.001146 0.005322 -0.015910 10 H 0.003317 0.001445 -0.006117 -0.031323 11 H 0.002277 -0.000476 0.005852 0.027467 12 C 0.001921 0.001410 -0.057953 -0.062945 13 H -0.001174 -0.000010 0.083103 0.001229 14 H -0.000019 -0.000030 -0.072223 0.023211 15 C 0.035727 0.020272 -0.003714 0.002103 16 H -0.003084 -0.002114 -0.002107 -0.000112 17 H 0.009083 0.007767 -0.001381 0.001005 18 H 0.007620 0.015879 0.000139 -0.000851 19 O 9.159795 0.145453 -0.000301 0.000201 20 H 0.145453 0.697873 -0.000678 0.000290 21 O -0.000301 -0.000678 8.555335 -0.298992 22 O 0.000201 0.000290 -0.298992 8.699078 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.010995 -0.001284 0.000733 -0.007375 -0.008844 0.004183 2 C -0.001284 0.000602 -0.001239 -0.000520 0.000690 0.002193 3 H 0.000733 -0.001239 0.000344 0.000225 0.000214 0.002456 4 H -0.007375 -0.000520 0.000225 0.007666 0.003918 -0.004391 5 C -0.008844 0.000690 0.000214 0.003918 0.028818 -0.028107 6 C 0.004183 0.002193 0.002456 -0.004391 -0.028107 0.021509 7 H 0.003322 0.000234 -0.000742 -0.000570 0.001219 0.010131 8 H -0.000304 0.000569 0.000237 0.000015 0.001797 -0.003464 9 C 0.004140 0.001135 0.000980 -0.000395 -0.003317 -0.000074 10 H 0.001470 0.001527 0.000563 -0.000498 -0.011883 0.017033 11 H -0.008493 -0.002947 -0.002290 0.002329 0.018621 -0.033311 12 C -0.000294 -0.000345 -0.000082 0.000268 0.000428 0.005904 13 H -0.000036 0.000316 0.000008 0.000081 -0.001049 0.001856 14 H -0.000080 -0.000202 -0.000027 0.000028 0.000721 -0.000915 15 C 0.001346 0.000898 -0.000827 0.001235 -0.008130 0.006615 16 H -0.000420 0.000727 -0.000279 0.001600 0.005526 -0.001553 17 H -0.000597 0.000613 -0.000214 0.001002 0.016886 -0.009254 18 H 0.002658 -0.002590 0.000168 -0.005359 -0.020448 0.013092 19 O -0.000471 0.000142 -0.000038 0.000401 0.001336 -0.001165 20 H -0.000414 -0.000368 0.000037 0.000201 0.002105 -0.001106 21 O 0.000114 0.001113 0.000063 -0.000007 -0.005356 0.001796 22 O -0.000027 -0.000376 0.000035 -0.000022 0.002644 -0.000756 7 8 9 10 11 12 1 H 0.003322 -0.000304 0.004140 0.001470 -0.008493 -0.000294 2 C 0.000234 0.000569 0.001135 0.001527 -0.002947 -0.000345 3 H -0.000742 0.000237 0.000980 0.000563 -0.002290 -0.000082 4 H -0.000570 0.000015 -0.000395 -0.000498 0.002329 0.000268 5 C 0.001219 0.001797 -0.003317 -0.011883 0.018621 0.000428 6 C 0.010131 -0.003464 -0.000074 0.017033 -0.033311 0.005904 7 H -0.010625 0.001001 -0.000859 0.002184 -0.000227 -0.001104 8 H 0.001001 -0.003860 0.001856 -0.002739 0.001551 0.003349 9 C -0.000859 0.001856 0.069862 -0.002670 -0.032102 -0.014950 10 H 0.002184 -0.002739 -0.002670 0.040579 -0.053912 0.002312 11 H -0.000227 0.001551 -0.032102 -0.053912 0.122315 -0.014241 12 C -0.001104 0.003349 -0.014950 0.002312 -0.014241 -0.025496 13 H -0.002667 0.002022 -0.003026 0.002666 -0.006485 0.011183 14 H -0.000992 -0.000074 0.000493 0.002040 0.000137 0.012263 15 C -0.002269 0.000461 -0.000783 0.000158 0.003883 -0.001679 16 H -0.000617 0.000314 0.000732 0.001275 -0.000014 0.000011 17 H -0.001041 0.000890 0.000284 -0.003192 0.002872 0.000951 18 H 0.000701 0.000001 -0.001082 0.002117 -0.002651 -0.000833 19 O -0.000136 -0.000141 0.000170 -0.000150 0.000690 -0.000147 20 H -0.000222 0.000311 0.000004 -0.000305 0.000340 -0.000007 21 O 0.003000 -0.004823 0.004708 0.010745 -0.007822 -0.004438 22 O 0.000136 0.001318 0.002124 -0.013941 0.005000 0.010275 13 14 15 16 17 18 1 H -0.000036 -0.000080 0.001346 -0.000420 -0.000597 0.002658 2 C 0.000316 -0.000202 0.000898 0.000727 0.000613 -0.002590 3 H 0.000008 -0.000027 -0.000827 -0.000279 -0.000214 0.000168 4 H 0.000081 0.000028 0.001235 0.001600 0.001002 -0.005359 5 C -0.001049 0.000721 -0.008130 0.005526 0.016886 -0.020448 6 C 0.001856 -0.000915 0.006615 -0.001553 -0.009254 0.013092 7 H -0.002667 -0.000992 -0.002269 -0.000617 -0.001041 0.000701 8 H 0.002022 -0.000074 0.000461 0.000314 0.000890 0.000001 9 C -0.003026 0.000493 -0.000783 0.000732 0.000284 -0.001082 10 H 0.002666 0.002040 0.000158 0.001275 -0.003192 0.002117 11 H -0.006485 0.000137 0.003883 -0.000014 0.002872 -0.002651 12 C 0.011183 0.012263 -0.001679 0.000011 0.000951 -0.000833 13 H 0.002499 -0.000171 -0.000681 -0.000055 0.000064 -0.000147 14 H -0.000171 -0.005179 -0.000472 -0.000130 0.000038 -0.000101 15 C -0.000681 -0.000472 0.014866 -0.001674 -0.008844 -0.003319 16 H -0.000055 -0.000130 -0.001674 0.002469 0.003737 -0.011526 17 H 0.000064 0.000038 -0.008844 0.003737 0.014180 -0.020440 18 H -0.000147 -0.000101 -0.003319 -0.011526 -0.020440 0.051838 19 O -0.000067 -0.000013 0.000182 0.000093 0.000409 -0.001132 20 H 0.000020 0.000042 -0.000518 0.000114 0.000609 -0.000888 21 O -0.004521 -0.005276 0.000355 0.000417 -0.000882 0.000508 22 O 0.002155 -0.003910 0.001817 -0.000438 0.001649 -0.000532 19 20 21 22 1 H -0.000471 -0.000414 0.000114 -0.000027 2 C 0.000142 -0.000368 0.001113 -0.000376 3 H -0.000038 0.000037 0.000063 0.000035 4 H 0.000401 0.000201 -0.000007 -0.000022 5 C 0.001336 0.002105 -0.005356 0.002644 6 C -0.001165 -0.001106 0.001796 -0.000756 7 H -0.000136 -0.000222 0.003000 0.000136 8 H -0.000141 0.000311 -0.004823 0.001318 9 C 0.000170 0.000004 0.004708 0.002124 10 H -0.000150 -0.000305 0.010745 -0.013941 11 H 0.000690 0.000340 -0.007822 0.005000 12 C -0.000147 -0.000007 -0.004438 0.010275 13 H -0.000067 0.000020 -0.004521 0.002155 14 H -0.000013 0.000042 -0.005276 -0.003910 15 C 0.000182 -0.000518 0.000355 0.001817 16 H 0.000093 0.000114 0.000417 -0.000438 17 H 0.000409 0.000609 -0.000882 0.001649 18 H -0.001132 -0.000888 0.000508 -0.000532 19 O 0.000246 -0.000087 0.000000 0.000094 20 H -0.000087 0.000186 -0.000259 0.000139 21 O 0.000000 -0.000259 0.461403 -0.162334 22 O 0.000094 0.000139 -0.162334 0.860265 Mulliken charges and spin densities: 1 2 1 H 0.241006 0.000324 2 C -1.242767 0.000887 3 H 0.368273 0.000325 4 H 0.191291 -0.000164 5 C 2.069108 -0.002213 6 C -0.635178 0.002670 7 H 0.258654 -0.000141 8 H 0.316987 0.000286 9 C -0.361338 0.027231 10 H 0.260261 -0.004621 11 H 0.186725 -0.006758 12 C -0.274122 -0.016674 13 H 0.229883 0.003966 14 H 0.317773 -0.001778 15 C -1.431524 0.002621 16 H 0.347972 0.000310 17 H 0.281620 -0.000280 18 H 0.190153 0.000037 19 O -0.926442 0.000216 20 H 0.145986 -0.000064 21 O -0.182179 0.288507 22 O -0.352140 0.705315 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.442197 0.001371 5 C 2.069108 -0.002213 6 C -0.059537 0.002815 9 C 0.085647 0.015852 12 C 0.273534 -0.014487 15 C -0.611779 0.002688 19 O -0.780456 0.000151 21 O -0.182179 0.288507 22 O -0.352140 0.705315 APT charges: 1 1 H -0.007233 2 C -0.003543 3 H 0.000838 4 H -0.003523 5 C 0.527512 6 C 0.015358 7 H -0.027755 8 H -0.026242 9 C 0.021418 10 H 0.002799 11 H -0.005969 12 C 0.396868 13 H -0.006863 14 H -0.026124 15 C -0.028806 16 H 0.000468 17 H -0.016659 18 H -0.004827 19 O -0.642050 20 H 0.236124 21 O -0.298074 22 O -0.103715 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.013461 5 C 0.527512 6 C -0.038639 9 C 0.018247 12 C 0.363881 15 C -0.049824 19 O -0.405926 21 O -0.298074 22 O -0.103715 Electronic spatial extent (au): = 1672.1053 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2596 Y= 1.6359 Z= -0.6700 Tot= 1.7868 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.8166 YY= -53.3828 ZZ= -56.1227 XY= -7.4870 XZ= -2.6997 YZ= -1.8565 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.7092 YY= 5.7246 ZZ= 2.9847 XY= -7.4870 XZ= -2.6997 YZ= -1.8565 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.0503 YYY= -4.1721 ZZZ= 6.4897 XYY= -0.3877 XXY= 15.7446 XXZ= -9.5018 XZZ= -5.6430 YZZ= -4.3218 YYZ= 7.1020 XYZ= -2.3920 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1614.1067 YYYY= -342.5633 ZZZZ= -245.9919 XXXY= -45.2970 XXXZ= -24.4247 YYYX= -7.6587 YYYZ= -6.6222 ZZZX= 11.0097 ZZZY= -10.1046 XXYY= -307.6379 XXZZ= -304.7007 YYZZ= -90.0921 XXYZ= -5.8021 YYXZ= 10.7516 ZZXY= -8.8094 N-N= 4.881797870988D+02 E-N=-2.056405772724D+03 KE= 4.593171745278D+02 Exact polarizability: 96.451 2.350 88.289 0.909 2.013 81.549 Approx polarizability: 90.775 3.470 96.196 1.993 2.863 93.822 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.00640 -0.00229 -0.00214 2 C(13) 0.00008 0.08661 0.03091 0.02889 3 H(1) 0.00001 0.04367 0.01558 0.01457 4 H(1) 0.00001 0.05606 0.02000 0.01870 5 C(13) 0.00010 0.11292 0.04029 0.03766 6 C(13) -0.00018 -0.20451 -0.07298 -0.06822 7 H(1) 0.00006 0.26262 0.09371 0.08760 8 H(1) 0.00004 0.15782 0.05631 0.05264 9 C(13) 0.00537 6.03132 2.15213 2.01183 10 H(1) -0.00017 -0.75584 -0.26970 -0.25212 11 H(1) -0.00042 -1.86890 -0.66687 -0.62340 12 C(13) -0.01096 -12.32013 -4.39613 -4.10955 13 H(1) 0.00002 0.07356 0.02625 0.02454 14 H(1) 0.00391 17.49219 6.24165 5.83477 15 C(13) 0.00000 0.00337 0.00120 0.00112 16 H(1) 0.00000 0.01019 0.00364 0.00340 17 H(1) 0.00001 0.04294 0.01532 0.01432 18 H(1) 0.00000 -0.00274 -0.00098 -0.00091 19 O(17) -0.00003 0.01597 0.00570 0.00533 20 H(1) 0.00000 -0.00286 -0.00102 -0.00095 21 O(17) 0.04060 -24.61396 -8.78287 -8.21033 22 O(17) 0.03982 -24.13882 -8.61333 -8.05184 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001005 -0.000288 -0.000717 2 Atom 0.001500 -0.000650 -0.000849 3 Atom 0.001230 -0.000523 -0.000706 4 Atom 0.000951 -0.000443 -0.000508 5 Atom 0.002849 -0.001392 -0.001457 6 Atom 0.006225 -0.002501 -0.003724 7 Atom 0.002819 -0.001238 -0.001581 8 Atom 0.009189 -0.005410 -0.003779 9 Atom 0.014172 -0.009377 -0.004795 10 Atom 0.006334 -0.004251 -0.002083 11 Atom 0.000782 0.001692 -0.002474 12 Atom -0.004504 0.011915 -0.007411 13 Atom -0.004689 0.012329 -0.007640 14 Atom -0.010175 0.015129 -0.004953 15 Atom 0.002549 -0.001362 -0.001187 16 Atom 0.002472 -0.001583 -0.000889 17 Atom 0.002984 -0.001220 -0.001764 18 Atom 0.001404 -0.000717 -0.000687 19 Atom 0.001802 -0.000967 -0.000835 20 Atom 0.001639 -0.000943 -0.000696 21 Atom 1.164558 -0.329860 -0.834697 22 Atom 2.186615 -0.695168 -1.491447 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000877 0.000046 0.000040 2 Atom 0.000784 -0.000171 -0.000063 3 Atom 0.000974 -0.000671 -0.000305 4 Atom 0.000361 -0.000186 -0.000036 5 Atom 0.000536 0.000083 0.000010 6 Atom 0.002976 0.001117 0.000296 7 Atom 0.002686 0.002001 0.001023 8 Atom -0.000390 0.004762 0.000160 9 Atom -0.000079 -0.019058 0.003590 10 Atom 0.007092 -0.007910 -0.001972 11 Atom 0.004233 -0.002472 -0.002161 12 Atom 0.012745 -0.004171 -0.003139 13 Atom 0.006986 0.002168 0.004638 14 Atom 0.003113 -0.001066 -0.008396 15 Atom -0.000477 -0.000750 0.000046 16 Atom -0.000254 -0.001805 0.000176 17 Atom -0.001548 -0.000402 0.000194 18 Atom -0.000316 -0.000423 0.000072 19 Atom 0.000077 0.000690 0.000001 20 Atom -0.000282 0.000871 -0.000084 21 Atom -0.939371 0.129118 -0.094379 22 Atom -1.736734 0.215692 -0.124557 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0007 -0.395 -0.141 -0.132 -0.3668 0.7583 -0.5389 1 H(1) Bbb -0.0007 -0.378 -0.135 -0.126 -0.2638 0.4708 0.8419 Bcc 0.0014 0.773 0.276 0.258 0.8921 0.4510 0.0273 Baa -0.0009 -0.122 -0.043 -0.041 -0.2972 0.9439 0.1440 2 C(13) Bbb -0.0009 -0.116 -0.041 -0.039 0.1101 -0.1159 0.9871 Bcc 0.0018 0.237 0.085 0.079 0.9484 0.3092 -0.0694 Baa -0.0010 -0.511 -0.182 -0.170 -0.3712 0.9200 0.1258 3 H(1) Bbb -0.0009 -0.489 -0.174 -0.163 0.3019 -0.0086 0.9533 Bcc 0.0019 1.000 0.357 0.334 0.8781 0.3918 -0.2745 Baa -0.0005 -0.288 -0.103 -0.096 0.2479 -0.6571 0.7119 4 H(1) Bbb -0.0005 -0.278 -0.099 -0.093 -0.0881 0.7165 0.6920 Bcc 0.0011 0.566 0.202 0.189 0.9648 0.2343 -0.1197 Baa -0.0015 -0.196 -0.070 -0.065 -0.1105 0.7958 0.5954 5 C(13) Bbb -0.0015 -0.196 -0.070 -0.065 0.0582 -0.5929 0.8032 Bcc 0.0029 0.391 0.140 0.131 0.9922 0.1234 0.0192 Baa -0.0039 -0.517 -0.184 -0.172 -0.1306 0.0712 0.9889 6 C(13) Bbb -0.0034 -0.458 -0.163 -0.153 -0.2821 0.9535 -0.1059 Bcc 0.0073 0.975 0.348 0.325 0.9505 0.2928 0.1045 Baa -0.0026 -1.375 -0.491 -0.459 -0.4146 0.9049 -0.0966 7 H(1) Bbb -0.0024 -1.256 -0.448 -0.419 -0.3359 -0.0535 0.9404 Bcc 0.0049 2.631 0.939 0.878 0.8458 0.4223 0.3262 Baa -0.0057 -3.016 -1.076 -1.006 0.2184 0.7543 -0.6191 8 H(1) Bbb -0.0051 -2.722 -0.971 -0.908 -0.2224 0.6562 0.7210 Bcc 0.0108 5.739 2.048 1.914 0.9502 -0.0198 0.3111 Baa -0.0177 -2.375 -0.847 -0.792 0.4814 -0.3434 0.8065 9 C(13) Bbb -0.0084 -1.125 -0.402 -0.375 0.2264 0.9376 0.2641 Bcc 0.0261 3.500 1.249 1.168 0.8468 -0.0555 -0.5291 Baa -0.0088 -4.681 -1.670 -1.561 -0.5641 0.6815 -0.4662 10 H(1) Bbb -0.0051 -2.730 -0.974 -0.911 0.1347 0.6329 0.7624 Bcc 0.0139 7.411 2.644 2.472 0.8147 0.3673 -0.4488 Baa -0.0038 -2.034 -0.726 -0.679 0.5166 -0.0620 0.8540 11 H(1) Bbb -0.0028 -1.519 -0.542 -0.507 -0.5695 0.7199 0.3968 Bcc 0.0067 3.554 1.268 1.185 0.6394 0.6913 -0.3366 Baa -0.0125 -1.680 -0.599 -0.560 0.8179 -0.3700 0.4406 12 C(13) Bbb -0.0072 -0.964 -0.344 -0.322 -0.3142 0.3544 0.8807 Bcc 0.0197 2.644 0.943 0.882 0.4820 0.8588 -0.1736 Baa -0.0089 -4.734 -1.689 -1.579 -0.3205 -0.1005 0.9419 13 H(1) Bbb -0.0071 -3.767 -1.344 -1.256 0.8866 -0.3819 0.2609 Bcc 0.0159 8.501 3.033 2.835 0.3335 0.9187 0.2115 Baa -0.0106 -5.631 -2.009 -1.878 0.9932 -0.1148 0.0170 14 H(1) Bbb -0.0080 -4.268 -1.523 -1.424 0.0230 0.3384 0.9407 Bcc 0.0186 9.899 3.532 3.302 0.1138 0.9340 -0.3388 Baa -0.0014 -0.193 -0.069 -0.064 0.1781 0.9137 0.3652 15 C(13) Bbb -0.0013 -0.176 -0.063 -0.059 0.1290 -0.3896 0.9119 Bcc 0.0027 0.369 0.132 0.123 0.9755 -0.1153 -0.1872 Baa -0.0017 -0.912 -0.325 -0.304 0.3201 -0.4908 0.8104 16 H(1) Bbb -0.0016 -0.836 -0.298 -0.279 0.2463 0.8691 0.4290 Bcc 0.0033 1.748 0.624 0.583 0.9148 -0.0622 -0.3990 Baa -0.0018 -0.978 -0.349 -0.326 -0.0840 -0.4869 0.8694 17 H(1) Bbb -0.0017 -0.905 -0.323 -0.302 0.3117 0.8159 0.4870 Bcc 0.0035 1.883 0.672 0.628 0.9465 -0.3119 -0.0832 Baa -0.0008 -0.415 -0.148 -0.138 0.0665 -0.6041 0.7942 18 H(1) Bbb -0.0008 -0.403 -0.144 -0.135 0.2278 0.7841 0.5773 Bcc 0.0015 0.818 0.292 0.273 0.9714 -0.1426 -0.1897 Baa -0.0010 0.073 0.026 0.024 -0.2303 0.3762 0.8975 19 O(17) Bbb -0.0010 0.070 0.025 0.023 0.0669 0.9262 -0.3711 Bcc 0.0020 -0.143 -0.051 -0.048 0.9708 0.0255 0.2385 Baa -0.0010 -0.528 -0.189 -0.176 -0.3233 -0.4623 0.8257 20 H(1) Bbb -0.0010 -0.516 -0.184 -0.172 -0.0615 0.8810 0.4691 Bcc 0.0020 1.045 0.373 0.348 0.9443 -0.1009 0.3132 Baa -0.8561 61.949 22.105 20.664 0.1062 0.3561 0.9284 21 O(17) Bbb -0.7716 55.831 19.922 18.623 0.4259 0.8274 -0.3661 Bcc 1.6277 -117.780 -42.027 -39.287 0.8985 -0.4343 0.0638 Baa -1.5292 110.653 39.484 36.910 0.2880 0.6977 0.6560 22 O(17) Bbb -1.4868 107.584 38.389 35.886 -0.3170 -0.5769 0.7528 Bcc 3.0160 -218.238 -77.873 -72.796 0.9037 -0.4247 0.0550 --------------------------------------------------------------------------------- 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 --- -3.4382 -0.0008 -0.0004 0.0004 3.7725 12.2476 Low frequencies --- 31.2159 55.1799 100.0465 Diagonal vibrational polarizability: 44.8426442 23.5022171 116.4363910 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 -- 31.1717 55.1713 100.0444 Red. masses -- 3.7927 6.6304 2.8745 Frc consts -- 0.0022 0.0119 0.0170 IR Inten -- 3.8149 3.5892 0.2332 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.01 0.25 -0.17 0.10 -0.09 0.39 -0.08 0.09 2 6 0.04 0.08 0.16 -0.04 0.06 -0.04 0.17 -0.02 0.02 3 1 0.10 0.18 0.16 -0.05 -0.06 -0.07 0.11 0.14 0.10 4 1 0.06 0.12 0.20 0.00 0.17 0.01 0.10 -0.18 -0.12 5 6 0.02 0.01 -0.01 0.09 0.00 0.01 0.02 0.05 0.01 6 6 -0.03 -0.07 -0.08 0.06 -0.13 0.01 0.06 0.20 0.01 7 1 -0.11 -0.06 -0.07 0.00 -0.13 0.03 0.10 0.33 -0.14 8 1 0.00 -0.09 -0.10 0.12 -0.17 -0.01 0.07 0.29 0.19 9 6 0.00 -0.13 -0.13 0.02 -0.16 0.02 0.00 0.00 -0.03 10 1 -0.04 -0.22 -0.04 -0.03 -0.20 0.06 0.04 -0.10 0.06 11 1 0.04 -0.20 -0.23 0.04 -0.20 -0.04 -0.09 -0.02 -0.15 12 6 0.01 0.01 -0.15 0.06 -0.07 0.06 -0.01 -0.08 -0.02 13 1 0.05 0.15 -0.26 0.14 -0.12 0.10 -0.05 -0.06 -0.03 14 1 0.01 -0.10 -0.21 0.08 0.04 0.10 -0.06 -0.15 -0.02 15 6 0.12 0.10 -0.13 0.20 -0.03 0.04 -0.11 0.06 0.00 16 1 0.21 0.20 -0.15 0.12 -0.13 0.07 0.06 0.17 -0.06 17 1 0.07 0.06 -0.26 0.35 -0.08 0.10 -0.34 0.16 -0.07 18 1 0.14 0.13 -0.05 0.23 0.10 0.00 -0.13 -0.14 0.12 19 8 -0.06 -0.08 0.02 0.14 0.13 0.01 -0.02 -0.05 0.01 20 1 -0.08 -0.13 -0.08 0.22 0.11 0.05 -0.09 -0.03 -0.02 21 8 -0.02 0.12 0.06 -0.05 -0.04 -0.01 0.09 -0.12 0.01 22 8 -0.06 -0.04 0.21 -0.45 0.20 -0.10 -0.17 -0.01 0.00 4 5 6 A A A Frequencies -- 146.9370 197.3991 238.5198 Red. masses -- 3.6117 2.8587 1.1155 Frc consts -- 0.0459 0.0656 0.0374 IR Inten -- 0.3980 0.1541 10.7764 Atom AN X Y Z X Y Z X Y Z 1 1 -0.20 0.04 -0.07 -0.19 0.05 0.01 -0.34 0.15 -0.18 2 6 -0.02 -0.02 0.00 -0.12 0.04 0.02 0.04 0.00 0.01 3 1 0.11 -0.14 -0.10 -0.14 -0.02 0.02 0.33 -0.28 -0.24 4 1 0.04 0.04 0.20 -0.10 0.12 0.03 0.16 0.10 0.45 5 6 -0.04 -0.02 -0.02 -0.02 -0.01 0.05 0.00 0.01 0.00 6 6 -0.07 -0.05 -0.13 0.00 -0.03 0.14 0.02 0.04 0.01 7 1 -0.10 -0.18 0.01 0.00 -0.08 0.19 0.03 0.08 -0.03 8 1 -0.15 -0.11 -0.31 -0.04 -0.05 0.05 0.02 0.06 0.07 9 6 0.01 0.19 -0.08 0.11 0.06 0.07 0.00 -0.03 0.00 10 1 0.05 0.38 -0.26 0.28 0.14 -0.02 -0.02 -0.08 0.06 11 1 0.00 0.31 0.16 0.16 0.12 0.21 -0.01 -0.06 -0.07 12 6 0.00 0.00 0.01 0.00 -0.01 -0.19 0.00 -0.01 0.01 13 1 0.00 0.00 0.01 -0.21 0.16 -0.32 0.01 -0.02 0.02 14 1 -0.13 -0.09 0.08 0.07 -0.25 -0.37 0.01 0.01 0.01 15 6 0.08 -0.05 0.01 -0.12 0.02 0.02 -0.04 0.03 -0.02 16 1 0.01 -0.14 0.02 -0.25 0.02 0.09 -0.26 -0.02 0.09 17 1 0.20 -0.10 0.05 -0.03 0.00 0.07 0.17 -0.04 0.07 18 1 0.10 0.06 -0.02 -0.14 0.06 -0.13 -0.06 0.16 -0.24 19 8 -0.14 0.02 0.06 0.12 -0.04 -0.06 0.00 -0.03 -0.01 20 1 -0.20 0.06 0.08 0.19 -0.07 -0.05 -0.21 0.17 0.17 21 8 0.26 -0.10 0.06 0.10 0.01 -0.05 -0.01 -0.01 0.00 22 8 -0.08 0.04 0.05 -0.08 -0.03 0.05 0.00 -0.01 -0.01 7 8 9 A A A Frequencies -- 246.4330 267.0543 295.1167 Red. masses -- 2.5653 1.1525 1.0366 Frc consts -- 0.0918 0.0484 0.0532 IR Inten -- 1.5707 7.7090 77.2261 Atom AN X Y Z X Y Z X Y Z 1 1 0.27 -0.07 0.00 -0.16 0.07 -0.13 -0.22 0.09 -0.12 2 6 0.15 -0.05 -0.02 0.01 -0.01 -0.03 0.00 0.00 -0.01 3 1 0.14 0.03 0.01 0.13 -0.16 -0.14 0.14 -0.16 -0.14 4 1 0.11 -0.16 -0.07 0.06 0.04 0.16 0.07 0.07 0.22 5 6 0.06 0.00 -0.02 0.01 0.00 -0.01 0.00 0.01 0.00 6 6 0.03 0.02 -0.02 0.01 -0.02 0.02 0.00 0.03 0.00 7 1 0.06 -0.07 0.06 0.02 -0.07 0.06 0.02 0.05 -0.03 8 1 0.02 -0.02 -0.10 0.01 -0.06 -0.04 0.01 0.05 0.04 9 6 -0.02 0.15 0.06 0.02 0.04 0.04 -0.01 0.01 -0.01 10 1 0.10 0.31 -0.10 0.08 0.11 -0.02 -0.02 0.00 0.00 11 1 -0.08 0.28 0.26 0.02 0.09 0.14 -0.02 0.01 -0.02 12 6 -0.11 0.00 -0.03 -0.02 -0.01 0.00 -0.01 0.00 0.01 13 1 -0.24 0.03 -0.05 -0.07 0.01 -0.01 0.00 -0.01 0.01 14 1 -0.05 -0.05 -0.11 0.01 -0.02 -0.04 -0.02 0.01 0.02 15 6 0.10 -0.01 0.00 0.03 0.00 -0.02 0.01 -0.01 0.02 16 1 -0.15 -0.14 0.11 0.44 0.17 -0.22 0.10 0.01 -0.02 17 1 0.39 -0.11 0.12 -0.37 0.13 -0.23 -0.09 0.03 -0.01 18 1 0.11 0.20 -0.22 0.05 -0.26 0.35 0.01 -0.07 0.11 19 8 0.02 -0.01 0.00 0.02 0.00 -0.01 -0.02 0.00 0.02 20 1 0.08 -0.09 -0.09 -0.17 0.20 0.19 0.48 -0.53 -0.50 21 8 -0.16 0.02 -0.02 -0.04 0.01 0.00 0.00 0.00 0.00 22 8 -0.07 -0.10 0.05 -0.02 -0.03 0.01 0.00 0.00 0.00 10 11 12 A A A Frequencies -- 350.4444 358.7355 412.2507 Red. masses -- 2.2606 2.5844 2.9827 Frc consts -- 0.1636 0.1960 0.2987 IR Inten -- 2.2979 7.3523 9.2013 Atom AN X Y Z X Y Z X Y Z 1 1 -0.13 0.03 -0.12 -0.23 -0.02 0.31 -0.12 0.07 -0.05 2 6 -0.13 -0.01 -0.07 -0.04 0.12 0.14 -0.08 0.06 -0.04 3 1 -0.29 -0.11 -0.02 0.00 0.24 0.16 -0.22 -0.01 0.01 4 1 -0.14 0.09 -0.21 0.02 0.32 0.20 -0.07 0.19 -0.17 5 6 -0.02 -0.03 0.01 0.03 -0.02 -0.05 0.04 0.01 0.00 6 6 0.04 0.14 0.07 0.02 0.08 -0.08 0.09 0.03 -0.06 7 1 0.21 0.29 -0.10 0.06 0.14 -0.15 0.07 0.03 -0.06 8 1 0.00 0.29 0.30 -0.03 0.14 -0.01 0.04 0.04 -0.07 9 6 0.00 0.02 0.05 -0.04 0.06 -0.07 0.16 0.04 -0.06 10 1 0.04 -0.07 0.13 -0.04 0.07 -0.08 0.23 0.17 -0.18 11 1 -0.04 -0.02 -0.05 -0.10 0.08 -0.08 0.08 0.16 0.10 12 6 -0.02 0.01 -0.01 -0.02 0.01 0.02 0.20 -0.05 0.05 13 1 -0.09 0.05 -0.04 0.03 -0.05 0.06 0.38 -0.27 0.21 14 1 0.00 -0.06 -0.07 -0.06 0.07 0.09 0.22 0.28 0.21 15 6 0.17 0.00 -0.03 0.01 -0.15 0.11 -0.07 0.02 0.00 16 1 0.23 -0.07 -0.08 0.07 -0.35 0.02 -0.15 0.06 0.06 17 1 0.30 -0.11 -0.10 -0.06 -0.02 0.29 -0.08 0.05 0.04 18 1 0.25 0.20 0.08 0.01 -0.27 0.25 -0.12 -0.05 -0.12 19 8 -0.06 -0.13 0.01 0.10 -0.08 -0.12 -0.09 -0.02 0.09 20 1 -0.22 -0.05 0.02 -0.07 0.11 0.07 -0.12 -0.08 -0.05 21 8 0.01 0.00 0.00 -0.03 0.00 0.00 -0.11 0.02 -0.06 22 8 0.00 0.01 -0.01 -0.01 -0.02 0.01 -0.07 -0.12 0.06 13 14 15 A A A Frequencies -- 460.9227 472.3594 513.6848 Red. masses -- 3.0248 2.6648 2.5601 Frc consts -- 0.3786 0.3503 0.3980 IR Inten -- 5.1634 10.5152 4.7579 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 -0.01 -0.12 0.14 0.24 -0.31 -0.20 0.05 -0.01 2 6 -0.07 -0.12 0.01 0.05 0.09 -0.13 -0.03 0.06 -0.02 3 1 -0.19 -0.29 0.02 -0.07 -0.09 -0.13 -0.22 -0.05 0.05 4 1 -0.09 -0.10 -0.07 0.01 0.04 -0.25 0.01 0.35 -0.16 5 6 0.03 -0.06 0.15 0.05 0.14 0.05 0.16 -0.06 -0.01 6 6 -0.07 0.04 -0.06 -0.03 -0.06 -0.02 0.11 -0.01 -0.10 7 1 -0.17 0.11 -0.11 -0.27 -0.21 0.16 0.15 -0.02 -0.09 8 1 -0.21 0.11 -0.05 0.05 -0.23 -0.27 0.14 -0.01 -0.07 9 6 -0.07 0.07 -0.16 -0.03 -0.03 -0.03 -0.03 0.00 0.00 10 1 -0.13 0.07 -0.16 -0.04 -0.02 -0.04 -0.03 0.06 -0.05 11 1 -0.11 0.08 -0.16 -0.02 -0.02 -0.01 -0.14 0.06 0.04 12 6 -0.03 0.04 0.02 -0.02 -0.01 0.00 -0.10 -0.06 -0.03 13 1 0.13 -0.10 0.12 0.00 0.01 -0.02 -0.24 0.16 -0.20 14 1 -0.13 0.18 0.19 -0.04 -0.03 0.00 -0.07 -0.32 -0.19 15 6 0.01 0.10 -0.01 0.00 0.11 0.17 -0.05 -0.04 -0.05 16 1 0.03 0.37 0.05 0.00 -0.05 0.13 -0.18 0.16 0.07 17 1 -0.02 0.00 -0.24 -0.02 0.20 0.33 -0.19 0.04 -0.05 18 1 0.00 0.15 -0.09 -0.01 0.02 0.23 -0.17 -0.25 -0.28 19 8 0.22 -0.05 0.06 0.01 -0.19 -0.01 0.01 -0.01 0.15 20 1 0.23 0.04 0.23 -0.28 -0.10 -0.10 -0.02 -0.04 0.07 21 8 0.00 -0.01 -0.01 0.00 0.00 0.02 -0.03 -0.01 0.09 22 8 -0.01 -0.03 0.01 0.01 0.03 -0.01 0.05 0.10 -0.04 16 17 18 A A A Frequencies -- 569.4370 757.0342 783.4154 Red. masses -- 3.0863 1.7127 2.2826 Frc consts -- 0.5896 0.5783 0.8254 IR Inten -- 3.3003 0.9091 1.4149 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 0.05 -0.02 0.09 0.12 -0.08 0.09 0.14 -0.09 2 6 0.02 0.06 -0.03 0.06 0.10 -0.05 0.05 0.11 -0.05 3 1 -0.08 0.02 0.01 0.07 0.09 -0.06 0.06 0.11 -0.06 4 1 0.04 0.20 -0.11 0.06 0.08 -0.05 0.05 0.09 -0.07 5 6 0.10 -0.02 -0.02 0.01 0.00 0.01 -0.03 0.02 0.03 6 6 0.04 -0.04 0.00 -0.09 -0.05 0.08 -0.10 0.09 0.10 7 1 0.10 -0.12 0.08 -0.06 0.25 -0.22 -0.25 -0.17 0.37 8 1 0.10 -0.09 -0.05 0.01 0.12 0.45 -0.26 -0.06 -0.30 9 6 -0.09 0.02 0.09 -0.07 -0.08 -0.01 0.06 0.07 -0.05 10 1 -0.39 -0.22 0.34 0.10 0.25 -0.33 0.10 -0.23 0.22 11 1 0.08 -0.24 -0.28 0.02 0.12 0.46 0.01 -0.07 -0.37 12 6 -0.07 0.23 0.03 -0.03 -0.02 -0.03 0.04 -0.01 -0.01 13 1 -0.17 0.02 0.19 0.20 -0.13 0.05 0.06 -0.01 -0.01 14 1 -0.03 0.34 0.05 -0.09 0.18 0.13 -0.04 -0.05 0.04 15 6 -0.01 -0.04 -0.03 0.00 -0.06 -0.05 -0.02 -0.15 -0.12 16 1 -0.07 0.03 0.03 -0.02 -0.06 -0.04 0.03 -0.20 -0.17 17 1 -0.09 0.02 0.01 -0.01 -0.06 -0.05 0.05 -0.21 -0.17 18 1 -0.07 -0.18 -0.12 -0.01 -0.09 -0.08 0.02 -0.07 -0.08 19 8 0.00 -0.01 0.07 0.02 -0.02 0.05 0.04 -0.02 0.07 20 1 -0.05 -0.02 0.01 -0.01 -0.02 0.03 0.05 -0.03 0.05 21 8 0.12 0.01 -0.16 0.04 0.04 -0.03 -0.05 -0.04 0.05 22 8 -0.07 -0.14 0.04 0.00 0.01 0.02 0.00 0.01 -0.01 19 20 21 A A A Frequencies -- 874.4468 912.7191 941.4779 Red. masses -- 2.5206 2.1880 1.5852 Frc consts -- 1.1356 1.0739 0.8279 IR Inten -- 9.9862 5.6204 2.2756 Atom AN X Y Z X Y Z X Y Z 1 1 0.12 0.06 -0.03 -0.10 -0.05 0.03 -0.17 -0.23 0.21 2 6 0.01 0.07 -0.04 0.01 -0.05 0.03 0.05 0.03 -0.11 3 1 0.13 0.14 -0.08 -0.13 -0.13 0.08 0.13 0.37 -0.04 4 1 -0.01 -0.07 0.02 0.03 0.12 -0.07 0.15 0.32 0.02 5 6 -0.03 -0.03 0.01 0.09 -0.01 0.01 0.00 -0.11 -0.01 6 6 -0.04 -0.11 -0.02 0.06 -0.01 0.14 -0.04 0.00 0.02 7 1 0.10 0.21 -0.35 0.08 -0.09 0.22 0.06 -0.04 0.03 8 1 -0.11 0.15 0.37 0.11 -0.09 0.05 -0.15 0.03 0.00 9 6 0.09 0.02 -0.05 0.04 0.00 -0.11 0.00 0.02 0.00 10 1 -0.18 0.10 -0.08 0.31 -0.06 -0.08 0.02 -0.06 0.07 11 1 0.45 -0.09 -0.01 0.20 -0.03 -0.06 -0.03 -0.01 -0.08 12 6 0.06 0.21 0.01 -0.13 0.08 -0.09 0.00 -0.05 0.00 13 1 -0.17 0.35 -0.10 0.31 -0.13 0.06 0.01 -0.07 0.02 14 1 0.02 -0.14 -0.14 -0.46 0.31 0.32 -0.01 -0.01 0.02 15 6 0.00 0.02 0.03 0.03 0.01 0.01 0.00 0.01 0.13 16 1 -0.02 0.08 0.05 -0.04 0.07 0.07 0.04 0.50 0.24 17 1 -0.03 0.02 0.00 -0.04 0.08 0.05 -0.02 -0.20 -0.30 18 1 -0.01 0.00 -0.01 -0.03 -0.11 -0.09 0.01 0.21 -0.07 19 8 0.00 -0.01 0.01 -0.07 0.03 -0.07 -0.02 -0.01 -0.03 20 1 0.01 0.00 0.03 -0.08 0.03 -0.10 0.01 0.01 0.02 21 8 -0.08 -0.14 0.11 -0.02 -0.06 0.06 0.00 0.02 -0.01 22 8 -0.01 -0.04 -0.05 0.01 0.01 -0.01 0.00 0.01 0.01 22 23 24 A A A Frequencies -- 947.4663 988.8183 1005.3180 Red. masses -- 2.1155 1.5099 2.0280 Frc consts -- 1.1189 0.8698 1.2076 IR Inten -- 16.7796 6.1846 21.9327 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 -0.16 0.15 -0.26 -0.15 0.10 0.20 0.38 -0.29 2 6 -0.07 0.02 -0.07 0.06 -0.06 -0.01 0.05 0.10 0.06 3 1 0.28 0.36 -0.14 -0.19 -0.05 0.12 -0.10 -0.24 0.02 4 1 -0.06 -0.21 0.22 0.13 0.37 -0.12 -0.03 -0.04 -0.15 5 6 -0.11 0.02 -0.08 0.01 0.02 0.00 -0.04 -0.02 0.14 6 6 0.14 -0.03 -0.01 0.01 0.07 -0.01 0.11 -0.04 -0.04 7 1 0.24 -0.09 0.04 -0.27 0.00 0.09 0.07 0.00 -0.08 8 1 0.20 -0.08 -0.04 0.23 -0.11 -0.14 0.12 -0.02 0.00 9 6 0.02 0.00 -0.05 -0.05 -0.07 0.02 0.05 0.00 -0.04 10 1 0.11 -0.02 -0.04 0.00 0.12 -0.15 -0.06 0.02 -0.05 11 1 0.05 -0.01 -0.05 -0.05 0.05 0.25 0.05 -0.01 -0.05 12 6 -0.10 0.01 -0.02 0.06 0.10 -0.02 -0.08 -0.02 0.04 13 1 0.06 -0.10 0.06 0.11 0.17 -0.08 -0.19 -0.04 0.06 14 1 -0.21 0.13 0.14 0.09 0.04 -0.08 -0.06 -0.03 0.02 15 6 -0.08 0.04 0.00 -0.08 -0.01 0.00 -0.08 -0.08 0.02 16 1 0.11 -0.20 -0.17 0.14 -0.12 -0.15 0.14 0.08 -0.06 17 1 0.13 -0.08 0.01 0.15 -0.20 -0.13 0.11 -0.38 -0.35 18 1 0.07 0.32 0.29 0.07 0.33 0.23 0.06 0.33 0.13 19 8 0.07 -0.04 0.13 0.01 0.00 0.01 -0.05 0.02 -0.08 20 1 0.02 -0.05 0.07 0.03 0.00 0.01 0.14 0.02 0.09 21 8 0.01 0.00 0.00 -0.01 -0.05 0.03 0.01 0.03 -0.03 22 8 0.01 0.01 0.00 -0.01 -0.02 -0.02 0.00 0.01 0.01 25 26 27 A A A Frequencies -- 1042.8460 1075.9936 1101.5206 Red. masses -- 1.5919 1.8123 2.2889 Frc consts -- 1.0200 1.2362 1.6363 IR Inten -- 5.8238 8.1953 0.2977 Atom AN X Y Z X Y Z X Y Z 1 1 -0.21 -0.06 0.02 0.07 0.19 -0.15 -0.06 -0.15 0.12 2 6 0.09 -0.04 0.00 0.05 0.05 0.02 -0.02 -0.03 -0.03 3 1 -0.20 -0.11 0.12 -0.06 -0.13 0.01 0.04 0.11 -0.01 4 1 0.14 0.38 -0.21 0.02 0.05 -0.12 0.02 0.01 0.09 5 6 0.00 -0.04 -0.04 -0.04 -0.09 -0.02 0.05 0.04 0.03 6 6 -0.07 -0.06 0.01 0.04 -0.06 0.04 0.08 -0.07 0.19 7 1 0.03 0.08 -0.14 0.49 -0.15 0.06 -0.08 0.01 0.14 8 1 -0.17 0.08 0.17 -0.10 0.03 0.09 0.16 -0.08 0.23 9 6 0.08 0.04 -0.02 -0.14 0.07 0.02 -0.08 0.06 -0.18 10 1 -0.02 -0.07 0.09 -0.10 -0.02 0.09 -0.49 0.16 -0.22 11 1 0.24 -0.08 -0.14 -0.40 0.09 -0.15 -0.19 0.10 -0.19 12 6 -0.05 -0.06 0.05 0.10 0.00 -0.10 0.08 -0.04 0.09 13 1 -0.22 -0.11 0.09 0.37 0.01 -0.12 -0.24 0.16 -0.06 14 1 -0.06 -0.09 0.04 0.05 0.07 0.00 0.08 -0.34 -0.08 15 6 -0.04 0.09 -0.04 -0.02 0.05 0.00 -0.01 -0.01 -0.02 16 1 0.03 -0.32 -0.18 0.00 -0.10 -0.05 0.02 -0.07 -0.05 17 1 0.09 0.16 0.26 0.03 0.10 0.14 0.03 -0.03 -0.01 18 1 0.03 0.10 0.26 0.02 0.06 0.14 0.01 0.01 0.04 19 8 0.00 0.01 0.01 -0.02 0.00 0.00 -0.02 0.02 -0.01 20 1 0.13 0.00 0.12 0.23 0.01 0.23 -0.21 0.01 -0.19 21 8 0.00 0.03 -0.03 -0.01 -0.03 0.03 0.00 0.03 -0.04 22 8 0.01 0.01 0.02 0.00 0.00 -0.01 -0.01 -0.01 0.00 28 29 30 A A A Frequencies -- 1161.8750 1208.2332 1214.5958 Red. masses -- 1.8104 2.1319 1.6269 Frc consts -- 1.4400 1.8337 1.4141 IR Inten -- 40.1094 48.4940 1.2090 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 0.00 0.01 0.05 -0.15 0.13 -0.09 0.06 -0.06 2 6 0.00 0.04 -0.05 -0.04 0.01 -0.07 0.04 -0.01 0.03 3 1 0.10 0.16 -0.06 0.16 0.25 -0.09 -0.10 -0.10 0.06 4 1 0.02 0.03 0.04 0.01 -0.02 0.17 0.02 0.09 -0.13 5 6 -0.05 -0.11 0.05 0.08 -0.04 0.16 -0.14 0.04 -0.09 6 6 0.05 0.08 0.03 0.04 0.00 -0.03 0.01 0.04 0.02 7 1 -0.08 -0.07 0.19 -0.38 0.11 -0.07 -0.04 -0.01 0.07 8 1 -0.04 -0.02 -0.21 0.07 0.00 0.00 0.52 -0.19 0.02 9 6 0.02 -0.10 -0.06 -0.01 0.03 0.06 -0.02 0.03 -0.03 10 1 0.17 0.04 -0.20 -0.32 0.09 0.03 -0.25 0.08 -0.05 11 1 -0.16 0.08 0.15 0.05 -0.04 -0.05 0.34 -0.09 0.01 12 6 -0.04 0.05 0.10 0.02 -0.01 -0.12 0.04 -0.02 -0.03 13 1 -0.10 0.25 -0.05 -0.12 -0.39 0.18 -0.15 -0.18 0.10 14 1 0.02 -0.11 -0.04 0.13 0.26 -0.07 -0.01 -0.04 0.00 15 6 0.05 0.05 -0.03 -0.01 0.02 -0.06 0.07 -0.03 0.03 16 1 -0.10 -0.09 0.02 -0.01 -0.19 -0.11 -0.08 0.18 0.16 17 1 -0.05 0.24 0.23 0.07 0.06 0.13 -0.14 0.06 -0.05 18 1 -0.02 -0.20 -0.02 0.01 -0.07 0.12 -0.02 -0.11 -0.18 19 8 -0.05 -0.02 -0.03 -0.05 0.00 -0.05 0.01 -0.03 0.02 20 1 0.46 0.00 0.44 0.19 0.01 0.17 0.28 -0.01 0.30 21 8 0.02 0.03 -0.01 -0.03 -0.09 -0.02 -0.03 -0.04 -0.03 22 8 -0.01 -0.03 -0.02 0.03 0.08 0.07 0.02 0.05 0.04 31 32 33 A A A Frequencies -- 1247.2826 1275.1835 1298.0381 Red. masses -- 2.2647 2.1594 1.7776 Frc consts -- 2.0758 2.0688 1.7647 IR Inten -- 10.0952 32.5238 27.8789 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 -0.11 0.08 0.26 0.14 -0.07 0.01 0.07 -0.05 2 6 -0.01 -0.02 -0.04 -0.07 0.06 0.05 0.01 0.01 0.03 3 1 0.03 0.13 -0.01 0.18 -0.15 -0.15 -0.02 -0.09 0.00 4 1 0.03 0.05 0.07 -0.15 -0.26 -0.01 -0.03 -0.05 -0.06 5 6 0.00 0.05 0.10 0.17 -0.15 -0.14 -0.02 -0.03 -0.09 6 6 0.00 -0.02 -0.05 -0.05 0.08 0.03 0.03 0.00 0.05 7 1 -0.19 0.09 -0.13 -0.23 0.02 0.12 -0.32 0.10 0.00 8 1 0.41 -0.10 0.13 0.07 -0.05 -0.10 -0.12 0.02 -0.04 9 6 -0.03 0.09 0.05 -0.04 0.01 0.00 0.06 -0.01 -0.01 10 1 -0.14 -0.05 0.20 -0.17 0.05 -0.02 -0.33 0.12 -0.09 11 1 0.34 -0.11 -0.06 0.46 -0.12 0.14 -0.19 0.05 -0.08 12 6 0.00 -0.08 -0.02 0.04 -0.03 0.00 -0.06 -0.02 -0.05 13 1 0.38 0.15 -0.20 0.04 0.02 -0.04 -0.21 -0.24 0.13 14 1 -0.25 -0.11 0.20 -0.21 -0.23 0.13 0.42 0.50 -0.21 15 6 0.01 -0.01 -0.03 -0.06 0.03 0.03 0.01 0.00 0.01 16 1 -0.03 -0.06 -0.02 0.10 0.10 -0.03 -0.02 0.10 0.06 17 1 0.00 0.01 0.00 0.12 -0.03 0.09 -0.03 0.03 0.03 18 1 -0.01 -0.09 -0.03 0.05 0.25 0.21 0.02 0.06 0.03 19 8 -0.03 -0.02 -0.02 -0.02 0.01 0.01 0.00 0.00 0.01 20 1 0.20 0.00 0.20 0.07 0.00 0.07 0.01 0.00 0.01 21 8 0.04 0.13 0.10 -0.01 0.02 -0.01 0.04 0.06 0.13 22 8 -0.04 -0.11 -0.12 0.00 0.00 0.00 -0.02 -0.06 -0.08 34 35 36 A A A Frequencies -- 1328.2241 1346.1504 1385.9126 Red. masses -- 1.2591 1.3251 1.3251 Frc consts -- 1.3088 1.4148 1.4995 IR Inten -- 7.4769 7.7673 19.6862 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.03 -0.04 0.06 -0.04 0.04 -0.12 -0.20 0.25 2 6 0.01 -0.01 -0.01 -0.03 0.00 -0.01 0.01 0.04 -0.04 3 1 0.04 0.09 0.01 0.05 0.01 -0.04 -0.25 -0.22 0.04 4 1 0.04 0.13 -0.03 -0.02 -0.03 0.05 -0.02 -0.29 0.19 5 6 -0.04 -0.03 0.08 0.07 0.01 0.02 0.06 0.10 -0.02 6 6 0.01 0.06 -0.01 -0.10 0.01 -0.01 -0.03 0.00 0.01 7 1 0.46 -0.21 0.20 0.33 -0.10 0.05 0.28 -0.07 0.04 8 1 -0.22 0.07 -0.18 0.38 -0.13 0.14 -0.25 0.07 -0.06 9 6 -0.05 -0.04 -0.01 -0.06 0.03 -0.06 0.03 -0.04 0.01 10 1 -0.30 0.13 -0.14 0.43 -0.13 0.02 -0.20 0.06 -0.07 11 1 0.48 -0.14 0.20 0.12 -0.03 -0.05 -0.06 0.02 0.08 12 6 0.01 -0.03 -0.02 -0.01 -0.01 0.04 0.03 0.02 -0.03 13 1 -0.07 -0.13 0.06 -0.21 -0.06 0.08 -0.18 -0.15 0.10 14 1 0.07 0.03 -0.04 0.45 0.23 -0.25 -0.20 -0.10 0.11 15 6 0.01 0.01 -0.02 -0.03 0.01 0.01 -0.02 0.00 0.04 16 1 -0.06 -0.08 -0.01 0.10 -0.06 -0.08 0.16 -0.10 -0.10 17 1 0.00 0.03 0.01 0.07 -0.08 -0.04 0.05 -0.14 -0.16 18 1 0.00 -0.07 0.04 -0.04 -0.01 -0.05 -0.07 -0.05 -0.17 19 8 0.02 0.02 0.00 -0.02 -0.01 -0.01 -0.03 -0.03 -0.01 20 1 -0.22 0.00 -0.22 0.10 0.00 0.10 0.28 0.00 0.28 21 8 0.01 0.02 0.03 0.01 0.00 0.03 0.00 0.02 0.02 22 8 -0.01 -0.01 -0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.02 37 38 39 A A A Frequencies -- 1401.3185 1413.7490 1419.9882 Red. masses -- 1.3147 1.5813 1.3796 Frc consts -- 1.5211 1.8621 1.6390 IR Inten -- 6.6926 15.1266 17.4804 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 -0.11 0.14 0.17 0.09 -0.15 0.03 0.05 -0.03 2 6 0.02 0.03 -0.02 -0.04 -0.06 0.02 0.00 0.01 0.01 3 1 -0.13 -0.14 0.01 0.15 0.19 -0.01 0.09 0.00 -0.04 4 1 -0.02 -0.16 0.06 0.03 0.22 0.01 -0.02 0.03 -0.09 5 6 0.01 0.03 -0.02 0.05 0.05 0.01 -0.02 -0.08 0.00 6 6 0.02 0.00 0.01 -0.12 0.03 -0.01 -0.04 0.02 0.00 7 1 0.00 -0.01 0.04 0.40 -0.09 0.04 0.00 0.03 -0.02 8 1 -0.17 0.07 -0.03 0.25 -0.11 0.04 0.25 -0.12 -0.01 9 6 0.01 0.02 -0.01 0.14 -0.03 0.01 0.07 0.00 0.01 10 1 -0.22 0.04 0.00 -0.47 0.08 -0.02 -0.23 0.04 0.00 11 1 0.26 -0.06 0.02 -0.31 0.14 0.02 -0.16 0.07 -0.02 12 6 -0.10 -0.05 0.06 -0.04 0.00 0.00 -0.02 0.00 0.00 13 1 0.57 0.29 -0.24 0.19 0.04 -0.04 0.13 0.05 -0.05 14 1 0.37 0.16 -0.26 -0.05 -0.01 0.00 -0.03 0.01 0.01 15 6 0.00 -0.01 0.01 -0.02 -0.05 -0.04 0.00 0.12 0.08 16 1 0.02 0.01 0.00 -0.01 0.22 0.04 0.07 -0.48 -0.13 17 1 0.00 -0.02 -0.03 0.02 0.05 0.18 0.12 -0.23 -0.41 18 1 0.00 0.01 -0.02 0.08 0.15 0.14 -0.20 -0.40 -0.22 19 8 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 20 1 0.09 0.00 0.09 0.08 0.00 0.09 -0.13 0.01 -0.12 21 8 0.00 -0.04 -0.04 0.00 -0.01 -0.01 0.00 -0.01 -0.01 22 8 0.01 0.02 0.03 0.00 0.00 0.01 0.00 0.00 0.01 40 41 42 A A A Frequencies -- 1435.3947 1482.4959 1485.6032 Red. masses -- 1.4277 1.0822 1.0484 Frc consts -- 1.7331 1.4014 1.3632 IR Inten -- 15.7759 1.5056 0.3502 Atom AN X Y Z X Y Z X Y Z 1 1 -0.17 -0.18 0.29 -0.02 0.05 -0.07 0.39 -0.18 0.23 2 6 0.06 0.10 -0.05 0.01 0.00 -0.01 -0.04 0.01 -0.01 3 1 -0.28 -0.31 0.00 -0.11 0.07 0.08 0.10 -0.35 -0.19 4 1 -0.02 -0.36 0.12 0.02 -0.04 0.10 0.05 0.30 0.02 5 6 -0.03 -0.09 0.05 -0.01 0.00 0.00 0.00 0.01 0.00 6 6 -0.05 0.03 -0.03 0.01 -0.01 0.04 0.00 -0.01 0.01 7 1 0.05 -0.09 0.08 0.06 0.23 -0.22 0.04 0.07 -0.07 8 1 0.37 -0.09 0.12 -0.02 -0.15 -0.27 -0.03 -0.04 -0.09 9 6 0.04 0.00 0.00 -0.01 0.02 -0.06 0.00 0.00 -0.02 10 1 -0.06 -0.02 0.02 -0.12 -0.41 0.36 -0.04 -0.15 0.13 11 1 -0.13 0.06 0.00 0.03 0.25 0.48 -0.01 0.10 0.17 12 6 0.00 0.01 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 13 1 -0.02 -0.02 0.02 -0.07 0.03 -0.03 -0.04 0.02 -0.01 14 1 -0.04 -0.01 0.02 0.02 0.08 0.03 0.00 0.04 0.02 15 6 0.01 0.00 -0.05 -0.01 0.01 -0.01 0.03 -0.01 0.01 16 1 -0.23 0.11 0.13 0.05 0.16 0.00 -0.21 -0.26 0.07 17 1 0.00 0.08 0.11 0.22 -0.08 0.10 -0.37 0.11 -0.21 18 1 0.09 0.01 0.29 -0.04 -0.18 0.06 0.09 0.26 0.00 19 8 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.22 0.01 -0.22 -0.01 0.00 -0.02 0.01 0.00 0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1491.4125 1495.4379 1498.6359 Red. masses -- 1.0973 1.0831 1.0719 Frc consts -- 1.4381 1.4272 1.4184 IR Inten -- 6.4635 3.1118 0.9581 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.00 0.00 -0.04 0.07 -0.09 0.23 0.13 -0.19 2 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 -0.01 -0.04 3 1 0.02 0.01 0.00 -0.08 0.10 0.08 -0.43 0.13 0.25 4 1 -0.01 -0.01 -0.02 0.01 -0.05 0.08 0.14 0.02 0.54 5 6 0.00 0.00 0.00 -0.01 -0.03 0.00 0.00 -0.04 -0.01 6 6 -0.01 0.01 -0.01 0.01 0.01 -0.05 -0.01 0.01 0.03 7 1 0.01 -0.09 0.08 -0.18 -0.29 0.28 0.05 0.16 -0.15 8 1 0.00 0.06 0.08 0.05 0.21 0.37 0.07 -0.15 -0.20 9 6 0.01 -0.01 0.01 0.02 0.01 -0.04 0.00 0.00 0.02 10 1 -0.05 0.04 -0.03 -0.13 -0.22 0.20 0.04 0.13 -0.11 11 1 0.01 -0.02 -0.01 -0.01 0.16 0.27 0.03 -0.10 -0.16 12 6 0.04 -0.07 -0.01 -0.01 0.01 -0.01 0.00 -0.01 0.00 13 1 -0.38 0.45 -0.38 0.03 -0.06 0.05 0.00 0.04 -0.03 14 1 -0.08 0.54 0.40 0.00 -0.05 -0.04 0.00 0.03 0.02 15 6 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 0.00 0.02 16 1 0.04 0.00 -0.02 0.25 -0.12 -0.16 0.08 -0.11 -0.06 17 1 0.00 0.01 0.02 -0.20 0.16 0.11 -0.17 0.10 0.03 18 1 0.00 0.02 -0.03 -0.02 0.24 -0.34 0.01 0.18 -0.16 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 20 1 0.00 0.00 0.00 -0.04 0.01 -0.03 -0.06 0.00 -0.05 21 8 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1511.1268 1518.9933 3034.2138 Red. masses -- 1.0778 1.0689 1.0593 Frc consts -- 1.4501 1.4532 5.7462 IR Inten -- 7.4733 8.7772 18.0240 Atom AN X Y Z X Y Z X Y Z 1 1 0.23 -0.17 0.22 0.41 0.00 -0.02 0.00 0.03 0.02 2 6 -0.01 0.03 -0.01 -0.02 -0.02 -0.02 0.00 0.00 0.00 3 1 0.08 -0.31 -0.16 -0.19 -0.11 0.06 -0.01 0.01 -0.02 4 1 0.03 0.21 -0.05 0.13 0.27 0.34 0.03 -0.01 -0.01 5 6 -0.06 -0.02 0.02 -0.01 0.02 -0.04 0.00 0.00 0.00 6 6 0.01 0.00 0.01 0.02 0.00 -0.03 -0.02 -0.02 0.06 7 1 0.01 0.06 -0.05 -0.15 -0.22 0.22 -0.07 -0.43 -0.41 8 1 0.04 -0.06 -0.07 -0.05 0.20 0.28 0.29 0.63 -0.33 9 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 10 1 0.00 0.08 -0.06 0.02 -0.02 0.01 0.01 0.05 0.05 11 1 -0.02 -0.04 -0.09 0.02 0.00 0.02 -0.03 -0.08 0.04 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.02 0.00 0.00 -0.01 -0.01 0.01 0.00 0.01 0.01 14 1 -0.01 -0.01 0.00 0.00 -0.01 -0.01 -0.01 0.00 -0.01 15 6 -0.03 -0.01 0.00 -0.01 0.02 -0.01 0.00 0.01 0.00 16 1 0.45 0.24 -0.20 -0.13 0.14 0.10 -0.03 0.02 -0.06 17 1 0.22 0.05 0.39 0.29 -0.19 -0.08 -0.06 -0.10 0.06 18 1 -0.12 -0.07 -0.33 -0.04 -0.32 0.24 0.08 -0.02 -0.02 19 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.08 0.00 -0.09 0.03 0.00 0.03 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3043.5126 3055.7641 3065.2700 Red. masses -- 1.0380 1.0363 1.0610 Frc consts -- 5.6652 5.7013 5.8738 IR Inten -- 20.1141 7.5439 14.4359 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.09 0.08 -0.01 0.47 0.39 0.00 0.08 0.06 2 6 0.00 -0.01 0.00 -0.02 -0.04 0.02 0.00 -0.01 0.00 3 1 -0.05 0.03 -0.09 -0.25 0.14 -0.46 -0.02 0.01 -0.03 4 1 0.10 -0.03 -0.02 0.50 -0.13 -0.11 0.07 -0.02 -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 0.01 0.00 0.00 -0.01 0.00 0.01 0.01 7 1 -0.01 -0.07 -0.07 0.01 0.05 0.05 -0.02 -0.11 -0.11 8 1 0.05 0.10 -0.05 -0.03 -0.06 0.03 0.00 0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.03 0.06 10 1 0.00 -0.01 -0.01 0.01 0.04 0.04 -0.05 -0.37 -0.39 11 1 -0.01 -0.01 0.01 -0.03 -0.09 0.04 0.26 0.67 -0.32 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.07 14 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.11 -0.06 0.13 15 6 -0.01 -0.05 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 16 1 0.23 -0.12 0.40 -0.04 0.02 -0.07 0.01 0.00 0.01 17 1 0.32 0.55 -0.30 -0.06 -0.11 0.06 -0.02 -0.04 0.02 18 1 -0.44 0.11 0.10 0.08 -0.02 -0.02 0.02 0.00 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3077.1010 3080.5002 3114.1467 Red. masses -- 1.0973 1.0625 1.1018 Frc consts -- 6.1214 5.9406 6.2954 IR Inten -- 21.4417 12.0060 32.4955 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.02 -0.01 0.00 0.01 0.01 0.00 0.04 0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 3 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.03 -0.02 0.06 4 1 0.01 0.00 0.00 0.00 0.00 0.00 0.05 -0.01 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.02 -0.08 -0.02 0.01 0.03 0.01 -0.01 -0.02 -0.01 7 1 0.07 0.49 0.49 -0.02 -0.17 -0.17 0.02 0.15 0.15 8 1 0.21 0.44 -0.25 -0.07 -0.16 0.09 0.06 0.14 -0.08 9 6 0.00 0.02 0.02 0.00 0.00 0.01 -0.02 -0.07 -0.02 10 1 -0.03 -0.24 -0.26 -0.01 -0.09 -0.09 0.05 0.42 0.47 11 1 -0.02 -0.03 0.02 0.03 0.07 -0.03 0.17 0.44 -0.23 12 6 0.01 -0.02 0.00 0.03 -0.05 -0.01 0.01 -0.01 0.01 13 1 0.01 0.13 0.17 0.03 0.42 0.54 0.00 0.00 0.00 14 1 -0.10 0.06 -0.11 -0.39 0.22 -0.45 -0.13 0.07 -0.14 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.03 16 1 0.02 -0.01 0.03 0.00 0.00 0.00 -0.15 0.07 -0.26 17 1 -0.02 -0.04 0.02 0.00 0.00 0.00 0.13 0.23 -0.12 18 1 -0.02 0.01 0.00 0.01 0.00 0.00 0.08 -0.03 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3118.3079 3133.5058 3134.1980 Red. masses -- 1.0995 1.1025 1.1026 Frc consts -- 6.2991 6.3783 6.3813 IR Inten -- 16.1991 22.5374 1.6986 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.04 0.03 0.00 0.59 0.48 0.01 -0.04 -0.03 2 6 0.00 0.00 0.00 0.02 -0.05 -0.08 0.04 -0.01 0.02 3 1 0.01 0.00 0.01 0.20 -0.12 0.34 -0.18 0.11 -0.34 4 1 -0.04 0.01 0.01 -0.46 0.11 0.09 -0.33 0.08 0.08 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 -0.04 0.00 0.02 0.02 0.00 0.02 0.02 8 1 -0.01 -0.02 0.01 0.00 0.01 0.00 0.01 0.02 -0.01 9 6 0.01 0.03 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 10 1 -0.03 -0.22 -0.24 0.00 0.00 0.00 0.01 0.07 0.08 11 1 -0.07 -0.19 0.10 -0.01 -0.03 0.01 0.03 0.08 -0.04 12 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 13 1 0.00 0.02 0.02 0.00 -0.01 -0.01 0.00 -0.03 -0.04 14 1 0.07 -0.04 0.08 -0.01 0.01 -0.01 -0.05 0.03 -0.06 15 6 -0.04 -0.04 0.06 0.00 0.00 -0.01 -0.07 0.02 -0.02 16 1 -0.25 0.11 -0.41 0.04 -0.02 0.06 0.25 -0.12 0.45 17 1 0.27 0.48 -0.25 -0.02 -0.04 0.02 0.01 0.06 -0.03 18 1 0.42 -0.12 -0.09 0.00 0.00 0.00 0.59 -0.16 -0.15 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3139.7008 3142.6230 3880.4169 Red. masses -- 1.1019 1.1096 1.0661 Frc consts -- 6.3999 6.4564 9.4582 IR Inten -- 39.8926 16.9763 18.5729 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.02 0.00 0.00 0.01 0.01 0.00 0.00 0.00 2 6 -0.07 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.27 -0.16 0.51 0.01 -0.01 0.02 0.00 0.00 0.00 4 1 0.55 -0.14 -0.13 0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.01 0.02 0.02 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.01 0.13 0.14 0.00 0.00 0.00 11 1 -0.01 -0.03 0.01 0.02 0.04 -0.02 0.00 0.00 0.00 12 6 0.00 0.00 0.01 -0.04 -0.01 -0.08 0.00 0.00 0.00 13 1 0.00 -0.03 -0.04 0.02 0.42 0.53 0.00 0.00 0.00 14 1 -0.03 0.02 -0.04 0.43 -0.25 0.48 0.00 0.00 0.00 15 6 -0.05 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 16 1 0.17 -0.08 0.31 0.04 -0.02 0.07 0.00 0.00 0.00 17 1 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.37 -0.10 -0.10 0.06 -0.01 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.05 -0.03 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.38 -0.80 0.45 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Molecular mass: 133.08647 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 597.435312406.558372516.06682 X 0.99983 -0.01484 -0.01073 Y 0.01480 0.99988 -0.00403 Z 0.01079 0.00387 0.99993 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.14498 0.03599 0.03442 Rotational constants (GHZ): 3.02081 0.74993 0.71729 Zero-point vibrational energy 501149.5 (Joules/Mol) 119.77760 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 44.85 79.38 143.94 211.41 284.01 (Kelvin) 343.18 354.56 384.23 424.61 504.21 516.14 593.14 663.16 679.62 739.08 819.29 1089.20 1127.16 1258.13 1313.20 1354.58 1363.19 1422.69 1446.43 1500.42 1548.11 1584.84 1671.68 1738.38 1747.53 1794.56 1834.70 1867.58 1911.02 1936.81 1994.02 2016.18 2034.07 2043.04 2065.21 2132.98 2137.45 2145.81 2151.60 2156.20 2174.17 2185.49 4365.55 4378.93 4396.56 4410.23 4427.26 4432.15 4480.56 4486.54 4508.41 4509.41 4517.32 4521.53 5583.05 Zero-point correction= 0.190878 (Hartree/Particle) Thermal correction to Energy= 0.201857 Thermal correction to Enthalpy= 0.202801 Thermal correction to Gibbs Free Energy= 0.153101 Sum of electronic and zero-point Energies= -461.855011 Sum of electronic and thermal Energies= -461.844032 Sum of electronic and thermal Enthalpies= -461.843088 Sum of electronic and thermal Free Energies= -461.892789 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.667 39.520 104.603 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.671 Vibrational 124.890 33.558 32.985 Vibration 1 0.594 1.983 5.753 Vibration 2 0.596 1.976 4.623 Vibration 3 0.604 1.949 3.453 Vibration 4 0.617 1.906 2.712 Vibration 5 0.637 1.844 2.157 Vibration 6 0.656 1.782 1.814 Vibration 7 0.661 1.769 1.756 Vibration 8 0.672 1.734 1.615 Vibration 9 0.689 1.683 1.444 Vibration 10 0.727 1.574 1.164 Vibration 11 0.734 1.557 1.128 Vibration 12 0.776 1.444 0.919 Vibration 13 0.819 1.337 0.763 Vibration 14 0.829 1.311 0.731 Vibration 15 0.869 1.220 0.625 Vibration 16 0.925 1.097 0.505 Q Log10(Q) Ln(Q) Total Bot 0.379132D-70 -70.421210 -162.150828 Total V=0 0.237835D+18 17.376275 40.010352 Vib (Bot) 0.461374D-84 -84.335947 -194.190695 Vib (Bot) 1 0.664159D+01 0.822272 1.893352 Vib (Bot) 2 0.374496D+01 0.573447 1.320410 Vib (Bot) 3 0.205135D+01 0.312040 0.718498 Vib (Bot) 4 0.138118D+01 0.140251 0.322939 Vib (Bot) 5 0.101111D+01 0.004799 0.011050 Vib (Bot) 6 0.822627D+00 -0.084797 -0.195253 Vib (Bot) 7 0.793318D+00 -0.100553 -0.231532 Vib (Bot) 8 0.724761D+00 -0.139805 -0.321914 Vib (Bot) 9 0.646172D+00 -0.189652 -0.436689 Vib (Bot) 10 0.526321D+00 -0.278749 -0.641844 Vib (Bot) 11 0.511365D+00 -0.291269 -0.670672 Vib (Bot) 12 0.428438D+00 -0.368112 -0.847610 Vib (Bot) 13 0.368735D+00 -0.433286 -0.997678 Vib (Bot) 14 0.356378D+00 -0.448089 -1.031762 Vib (Bot) 15 0.316043D+00 -0.500254 -1.151877 Vib (Bot) 16 0.270427D+00 -0.567950 -1.307754 Vib (V=0) 0.289426D+04 3.461538 7.970486 Vib (V=0) 1 0.716039D+01 0.854937 1.968564 Vib (V=0) 2 0.427819D+01 0.631260 1.453530 Vib (V=0) 3 0.261141D+01 0.416874 0.959889 Vib (V=0) 4 0.196890D+01 0.294223 0.677474 Vib (V=0) 5 0.162798D+01 0.211650 0.487342 Vib (V=0) 6 0.146266D+01 0.165143 0.380257 Vib (V=0) 7 0.143774D+01 0.157680 0.363071 Vib (V=0) 8 0.138050D+01 0.140036 0.322445 Vib (V=0) 9 0.131703D+01 0.119596 0.275379 Vib (V=0) 10 0.122596D+01 0.088475 0.203722 Vib (V=0) 11 0.121519D+01 0.084644 0.194899 Vib (V=0) 12 0.115845D+01 0.063878 0.147085 Vib (V=0) 13 0.112126D+01 0.049707 0.114454 Vib (V=0) 14 0.111401D+01 0.046888 0.107964 Vib (V=0) 15 0.109151D+01 0.038027 0.087561 Vib (V=0) 16 0.106845D+01 0.028752 0.066205 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.680850D+06 5.833051 13.431097 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000064 0.000000396 -0.000004123 2 6 0.000007134 -0.000000706 0.000005355 3 1 0.000003109 -0.000003141 0.000004101 4 1 -0.000001833 0.000002645 -0.000001460 5 6 -0.000023787 0.000006846 -0.000034641 6 6 0.000005563 -0.000003280 0.000011524 7 1 0.000000198 -0.000001130 -0.000003266 8 1 -0.000000491 0.000004802 0.000000350 9 6 -0.000009601 -0.000000892 0.000003410 10 1 0.000003546 -0.000000759 -0.000003177 11 1 -0.000002005 -0.000003973 0.000001790 12 6 0.000006304 0.000011183 -0.000014088 13 1 -0.000000945 -0.000000331 0.000000545 14 1 0.000000893 -0.000004330 0.000006869 15 6 0.000005944 -0.000001300 0.000007837 16 1 -0.000001611 -0.000001530 0.000001961 17 1 0.000001784 0.000000992 -0.000002579 18 1 -0.000004832 0.000000247 -0.000001121 19 8 0.000008032 -0.000009589 0.000020318 20 1 0.000005082 0.000010381 -0.000007311 21 8 -0.000008755 -0.000022262 -0.000008859 22 8 0.000006335 0.000015731 0.000016565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034641 RMS 0.000008583 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022889 RMS 0.000003823 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 --- 0.00114 0.00177 0.00278 0.00306 0.00351 Eigenvalues --- 0.00433 0.00473 0.03328 0.03720 0.03805 Eigenvalues --- 0.03851 0.04441 0.04473 0.04525 0.04550 Eigenvalues --- 0.04567 0.04732 0.05825 0.06680 0.06768 Eigenvalues --- 0.07114 0.07695 0.09343 0.10233 0.12100 Eigenvalues --- 0.12345 0.12538 0.13022 0.13121 0.13467 Eigenvalues --- 0.14394 0.14780 0.16347 0.18203 0.19163 Eigenvalues --- 0.19450 0.22405 0.23147 0.26005 0.27591 Eigenvalues --- 0.28236 0.29600 0.30352 0.31847 0.32948 Eigenvalues --- 0.33139 0.33578 0.33618 0.33770 0.34120 Eigenvalues --- 0.34189 0.34268 0.34412 0.34679 0.34787 Eigenvalues --- 0.34867 0.35265 0.37468 0.53699 0.54211 Angle between quadratic step and forces= 73.63 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013369 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06003 0.00000 0.00000 -0.00001 -0.00001 2.06003 R2 2.05873 -0.00001 0.00000 -0.00001 -0.00001 2.05872 R3 2.05838 0.00000 0.00000 -0.00001 -0.00001 2.05837 R4 2.87517 0.00000 0.00000 -0.00001 -0.00001 2.87516 R5 2.90195 0.00000 0.00000 -0.00001 -0.00001 2.90193 R6 2.88537 0.00000 0.00000 -0.00003 -0.00003 2.88534 R7 2.69963 0.00002 0.00000 0.00009 0.00009 2.69973 R8 2.06546 0.00000 0.00000 -0.00001 -0.00001 2.06545 R9 2.06771 0.00000 0.00000 -0.00001 -0.00001 2.06770 R10 2.88125 0.00000 0.00000 0.00002 0.00002 2.88127 R11 2.06101 0.00000 0.00000 0.00001 0.00001 2.06102 R12 2.06328 0.00000 0.00000 -0.00001 -0.00001 2.06327 R13 2.86139 0.00000 0.00000 -0.00003 -0.00003 2.86136 R14 2.05933 0.00000 0.00000 0.00000 0.00000 2.05933 R15 2.05788 -0.00001 0.00000 -0.00002 -0.00002 2.05785 R16 2.73848 0.00001 0.00000 0.00005 0.00005 2.73853 R17 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 R18 2.06414 0.00000 0.00000 -0.00001 -0.00001 2.06413 R19 2.05867 0.00000 0.00000 -0.00001 -0.00001 2.05865 R20 1.81155 -0.00001 0.00000 -0.00002 -0.00002 1.81153 R21 2.45919 -0.00002 0.00000 -0.00005 -0.00005 2.45914 A1 1.90017 0.00000 0.00000 -0.00001 -0.00001 1.90016 A2 1.89018 0.00000 0.00000 0.00000 0.00000 1.89018 A3 1.92757 0.00000 0.00000 0.00002 0.00002 1.92759 A4 1.88954 0.00000 0.00000 -0.00001 -0.00001 1.88953 A5 1.94142 0.00000 0.00000 -0.00001 -0.00001 1.94141 A6 1.91383 0.00000 0.00000 0.00001 0.00001 1.91384 A7 1.95183 0.00001 0.00000 0.00004 0.00004 1.95187 A8 1.93297 0.00000 0.00000 0.00004 0.00004 1.93301 A9 1.83086 -0.00001 0.00000 -0.00006 -0.00006 1.83080 A10 1.95001 0.00000 0.00000 0.00003 0.00003 1.95005 A11 1.88510 0.00000 0.00000 -0.00004 -0.00004 1.88506 A12 1.90822 0.00000 0.00000 -0.00003 -0.00003 1.90819 A13 1.87410 0.00000 0.00000 0.00000 0.00000 1.87410 A14 1.88387 0.00000 0.00000 0.00003 0.00003 1.88390 A15 2.02409 0.00000 0.00000 -0.00003 -0.00003 2.02407 A16 1.86248 0.00000 0.00000 0.00000 0.00000 1.86248 A17 1.91156 0.00000 0.00000 0.00000 0.00000 1.91156 A18 1.90108 0.00000 0.00000 0.00000 0.00000 1.90108 A19 1.94184 0.00000 0.00000 0.00000 0.00000 1.94184 A20 1.92746 0.00000 0.00000 -0.00002 -0.00002 1.92744 A21 1.97070 0.00000 0.00000 0.00001 0.00001 1.97071 A22 1.86729 0.00000 0.00000 -0.00003 -0.00003 1.86727 A23 1.88384 0.00000 0.00000 0.00004 0.00004 1.88388 A24 1.86816 0.00000 0.00000 0.00000 0.00000 1.86816 A25 1.95622 0.00000 0.00000 0.00001 0.00001 1.95623 A26 1.95314 0.00000 0.00000 0.00004 0.00004 1.95318 A27 1.95047 0.00000 0.00000 -0.00002 -0.00002 1.95045 A28 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A29 1.80845 0.00000 0.00000 -0.00001 -0.00001 1.80845 A30 1.87006 0.00000 0.00000 -0.00003 -0.00003 1.87002 A31 1.95131 0.00000 0.00000 -0.00001 -0.00001 1.95131 A32 1.93257 0.00000 0.00000 0.00001 0.00001 1.93258 A33 1.91296 0.00000 0.00000 0.00003 0.00003 1.91299 A34 1.88251 0.00000 0.00000 -0.00003 -0.00003 1.88248 A35 1.88959 0.00000 0.00000 -0.00001 -0.00001 1.88958 A36 1.89339 0.00000 0.00000 0.00000 0.00000 1.89339 A37 1.89615 0.00000 0.00000 -0.00003 -0.00003 1.89612 A38 1.94725 -0.00001 0.00000 -0.00002 -0.00002 1.94724 D1 0.94383 0.00000 0.00000 -0.00020 -0.00020 0.94363 D2 3.13121 0.00000 0.00000 -0.00009 -0.00009 3.13111 D3 -1.09510 0.00000 0.00000 -0.00014 -0.00014 -1.09524 D4 -1.16816 0.00000 0.00000 -0.00019 -0.00019 -1.16836 D5 1.01921 0.00000 0.00000 -0.00009 -0.00009 1.01912 D6 3.07609 0.00000 0.00000 -0.00013 -0.00013 3.07595 D7 3.02549 0.00000 0.00000 -0.00018 -0.00018 3.02531 D8 -1.07032 0.00000 0.00000 -0.00008 -0.00008 -1.07040 D9 0.98656 0.00000 0.00000 -0.00012 -0.00012 0.98643 D10 -1.07823 0.00000 0.00000 0.00015 0.00015 -1.07808 D11 -3.08031 0.00000 0.00000 0.00014 0.00014 -3.08017 D12 1.06536 0.00000 0.00000 0.00014 0.00014 1.06549 D13 3.02702 0.00000 0.00000 0.00004 0.00004 3.02706 D14 1.02495 0.00000 0.00000 0.00002 0.00002 1.02497 D15 -1.11257 0.00000 0.00000 0.00002 0.00002 -1.11255 D16 0.92767 0.00000 0.00000 0.00008 0.00008 0.92775 D17 -1.07440 0.00000 0.00000 0.00006 0.00006 -1.07434 D18 3.07126 0.00000 0.00000 0.00006 0.00006 3.07133 D19 -1.04051 0.00000 0.00000 -0.00026 -0.00026 -1.04078 D20 -3.14017 0.00000 0.00000 -0.00023 -0.00023 -3.14040 D21 1.05483 0.00000 0.00000 -0.00026 -0.00026 1.05457 D22 1.14788 0.00000 0.00000 -0.00015 -0.00015 1.14773 D23 -0.95178 0.00000 0.00000 -0.00012 -0.00012 -0.95190 D24 -3.03996 0.00000 0.00000 -0.00015 -0.00015 -3.04011 D25 -3.04954 0.00000 0.00000 -0.00020 -0.00020 -3.04974 D26 1.13398 0.00000 0.00000 -0.00017 -0.00017 1.13382 D27 -0.95421 0.00000 0.00000 -0.00019 -0.00019 -0.95440 D28 -3.11795 0.00000 0.00000 0.00018 0.00018 -3.11776 D29 1.08104 0.00000 0.00000 0.00018 0.00018 1.08123 D30 -1.04433 0.00000 0.00000 0.00019 0.00019 -1.04414 D31 0.98532 0.00000 0.00000 -0.00024 -0.00024 0.98508 D32 -1.08559 0.00000 0.00000 -0.00019 -0.00019 -1.08578 D33 3.10671 0.00000 0.00000 -0.00018 -0.00018 3.10653 D34 3.10910 0.00000 0.00000 -0.00025 -0.00025 3.10885 D35 1.03818 0.00000 0.00000 -0.00020 -0.00020 1.03798 D36 -1.05270 0.00000 0.00000 -0.00019 -0.00019 -1.05289 D37 -1.14310 0.00000 0.00000 -0.00025 -0.00025 -1.14335 D38 3.06917 0.00000 0.00000 -0.00020 -0.00020 3.06897 D39 0.97829 0.00000 0.00000 -0.00019 -0.00019 0.97810 D40 0.91478 0.00000 0.00000 -0.00001 -0.00001 0.91477 D41 3.07926 0.00000 0.00000 0.00004 0.00004 3.07929 D42 -1.10654 0.00000 0.00000 0.00001 0.00001 -1.10653 D43 3.06862 0.00000 0.00000 0.00003 0.00003 3.06865 D44 -1.05009 0.00000 0.00000 0.00007 0.00007 -1.05001 D45 1.04730 0.00000 0.00000 0.00004 0.00004 1.04734 D46 -1.20990 0.00000 0.00000 0.00002 0.00002 -1.20988 D47 0.95458 0.00000 0.00000 0.00006 0.00006 0.95464 D48 3.05197 0.00000 0.00000 0.00003 0.00003 3.05200 D49 -1.22138 0.00000 0.00000 -0.00007 -0.00007 -1.22145 D50 2.95217 0.00000 0.00000 -0.00006 -0.00006 2.95210 D51 0.92401 0.00000 0.00000 -0.00005 -0.00005 0.92396 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000491 0.001800 YES RMS Displacement 0.000134 0.001200 YES Predicted change in Energy=-6.166903D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0901 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0894 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0892 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5215 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5356 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5269 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4286 -DE/DX = 0.0 ! ! R8 R(6,7) 1.093 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0942 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5247 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0906 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0918 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5142 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0898 -DE/DX = 0.0 ! ! R15 R(12,14) 1.089 -DE/DX = 0.0 ! ! R16 R(12,21) 1.4491 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0898 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0923 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0894 -DE/DX = 0.0 ! ! R20 R(19,20) 0.9586 -DE/DX = 0.0 ! ! R21 R(21,22) 1.3013 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.8719 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.2994 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.4413 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.2625 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.235 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.6544 -DE/DX = 0.0 ! ! A7 A(2,5,6) 111.8314 -DE/DX = 0.0 ! ! A8 A(2,5,15) 110.7511 -DE/DX = 0.0 ! ! A9 A(2,5,19) 104.9006 -DE/DX = 0.0 ! ! A10 A(6,5,15) 111.7275 -DE/DX = 0.0 ! ! A11 A(6,5,19) 108.0084 -DE/DX = 0.0 ! ! A12 A(15,5,19) 109.3331 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.3779 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.938 -DE/DX = 0.0 ! ! A15 A(5,6,9) 115.9719 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.7125 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.5245 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.9241 -DE/DX = 0.0 ! ! A19 A(6,9,10) 111.2592 -DE/DX = 0.0 ! ! A20 A(6,9,11) 110.4354 -DE/DX = 0.0 ! ! A21 A(6,9,12) 112.9127 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.9881 -DE/DX = 0.0 ! ! A23 A(10,9,12) 107.9359 -DE/DX = 0.0 ! ! A24 A(11,9,12) 107.0377 -DE/DX = 0.0 ! ! A25 A(9,12,13) 112.083 -DE/DX = 0.0 ! ! A26 A(9,12,14) 111.9064 -DE/DX = 0.0 ! ! A27 A(9,12,21) 111.7537 -DE/DX = 0.0 ! ! A28 A(13,12,14) 109.9186 -DE/DX = 0.0 ! ! A29 A(13,12,21) 103.6168 -DE/DX = 0.0 ! ! A30 A(14,12,21) 107.1465 -DE/DX = 0.0 ! ! A31 A(5,15,16) 111.802 -DE/DX = 0.0 ! ! A32 A(5,15,17) 110.7279 -DE/DX = 0.0 ! ! A33 A(5,15,18) 109.6046 -DE/DX = 0.0 ! ! A34 A(16,15,17) 107.8599 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.2657 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.4834 -DE/DX = 0.0 ! ! A37 A(5,19,20) 108.6412 -DE/DX = 0.0 ! ! A38 A(12,21,22) 111.5694 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 54.0777 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) 179.4049 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -62.7449 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -66.9308 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 58.3964 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 176.2467 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 173.3481 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -61.3247 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 56.5255 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -61.7783 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -176.4885 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 61.0405 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 173.4354 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 58.7252 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) -63.7458 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 53.1516 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -61.5586 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) 175.9704 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -59.6169 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) -179.9185 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 60.4372 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 65.7688 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -54.5328 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -174.1772 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -174.726 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 64.9724 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -54.672 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -178.6452 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 61.9391 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -59.8354 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 56.4546 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -62.2 -DE/DX = 0.0 ! ! D33 D(5,6,9,12) 178.0013 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 178.1382 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 59.4836 -DE/DX = 0.0 ! ! D36 D(7,6,9,12) -60.3151 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -65.4948 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 175.8506 -DE/DX = 0.0 ! ! D39 D(8,6,9,12) 56.052 -DE/DX = 0.0 ! ! D40 D(6,9,12,13) 52.413 -DE/DX = 0.0 ! ! D41 D(6,9,12,14) 176.4285 -DE/DX = 0.0 ! ! D42 D(6,9,12,21) -63.4002 -DE/DX = 0.0 ! ! D43 D(10,9,12,13) 175.819 -DE/DX = 0.0 ! ! D44 D(10,9,12,14) -60.1655 -DE/DX = 0.0 ! ! D45 D(10,9,12,21) 60.0058 -DE/DX = 0.0 ! ! D46 D(11,9,12,13) -69.3219 -DE/DX = 0.0 ! ! D47 D(11,9,12,14) 54.6936 -DE/DX = 0.0 ! ! D48 D(11,9,12,21) 174.8649 -DE/DX = 0.0 ! ! D49 D(9,12,21,22) -69.98 -DE/DX = 0.0 ! ! D50 D(13,12,21,22) 169.1466 -DE/DX = 0.0 ! ! D51 D(14,12,21,22) 52.942 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-NODE144\Freq\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\06-Apr-2018\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Freq\\M043\\0,2\H,2.3514648299,1.9437613009,0.1340266182\C,2.35445450 61,1.1027641886,-0.5595738905\H,1.861720949,1.4056599253,-1.4827947986 \H,3.3893581443,0.8538235384,-0.790795319\C,1.6651630803,-0.1021501898 ,0.0632747623\C,0.2529298705,0.2410348883,0.5592835062\H,0.3555742643, 1.006836067,1.3323606297\H,-0.1574297519,-0.6473004273,1.0488794217\C, -0.7304007652,0.7185411831,-0.5036054094\H,-0.8294641325,-0.0119405772 ,-1.3073973399\H,-0.3793817871,1.6472138452,-0.9579894335\C,-2.1124448 418,0.9910540865,0.0517722497\H,-2.0839466955,1.6604848849,0.911196495 9\H,-2.7838847424,1.3899693668,-0.7071184481\C,1.6523647327,-1.2800877 124,-0.9081366391\H,1.1301684068,-1.0362694185,-1.8331245711\H,1.15616 31994,-2.144433938,-0.4611449527\H,2.6754140548,-1.5596910096,-1.15709 88435\O,2.4637281813,-0.4352291842,1.2000279975\H,2.0861089888,-1.2076 036614,1.6240745795\O,-2.7271948989,-0.2117665134,0.5764701843\O,-3.04 56215928,-1.0404706432,-0.3750317997\\Version=EM64L-G09RevD.01\State=2 -A\HF=-462.0458891\S2=0.754596\S2-1=0.\S2A=0.750014\RMSD=5.075e-09\RMS F=8.583e-06\ZeroPoint=0.1908778\Thermal=0.2018567\Dipole=0.1024065,0.6 437972,-0.2630501\DipoleDeriv=0.0724722,0.0082934,0.0255187,-0.014632, -0.0780752,-0.0652092,0.0027564,-0.1157483,-0.0160969,-0.0118656,-0.06 21061,0.0495848,-0.0235829,-0.0316223,0.0610178,0.0343366,0.0308409,0. 0328594,0.0336997,0.0315149,-0.1015035,0.007516,0.037694,0.0295802,-0. 0858971,0.0532887,-0.0688792,-0.1233332,0.0071791,0.0615882,0.0639888, 0.0478121,-0.013759,0.0388861,-0.0022834,0.0649512,0.5668988,-0.083364 ,0.1686214,-0.10873,0.4096719,-0.0786252,0.1342234,-0.0542124,0.605964 3,-0.0824985,0.0579393,-0.0142947,0.0271434,0.0804437,0.0148136,0.1062 33,0.0141362,0.048128,0.0208271,0.0098375,-0.0159092,0.0216971,-0.0563 057,-0.1156029,-0.0088812,-0.0838217,-0.0477855,0.0093612,-0.0355951,0 .0256108,-0.0410308,-0.0907409,0.096554,0.012326,0.0679532,0.0026528,- 0.0062151,0.0366092,0.0235135,0.0277903,0.0349647,-0.0333106,0.0656651 ,-0.0165894,0.0355036,0.038414,-0.0004901,-0.0131307,0.0213523,0.00342 34,-0.0797969,-0.0166243,-0.0473207,-0.0334412,0.0186932,-0.0672607,0. 0152209,-0.0257076,-0.0624787,0.0802584,0.0067966,0.0743202,0.0258775, 0.4444153,0.0652024,-0.0315389,0.1459459,0.4582309,0.0184456,-0.089461 2,-0.0226806,0.2879584,0.0455453,-0.0322491,-0.0008851,-0.0321763,-0.0 180014,-0.0420281,0.0470382,-0.0869701,-0.0481328,-0.0851087,0.0460963 ,-0.0688584,-0.0290792,-0.0004905,0.0006107,-0.0518893,0.0813048,0.007 2257,0.0114563,0.0331976,-0.0059615,-0.008268,-0.0475641,-0.1247325,0. 0046154,-0.0652353,-0.0503097,0.0342549,0.0061508,-0.0981119,0.0251987 ,0.0405543,0.0555874,-0.0938738,0.0228287,-0.0734057,0.0275679,-0.0945 139,0.0401905,-0.0708239,-0.0770329,0.0370098,0.047997,0.0851958,-0.00 05108,-0.1175062,0.0723369,0.0669909,0.0300394,0.044969,-0.022873,0.02 82672,-0.0188554,0.0580558,-0.6737191,0.1817811,-0.2236326,0.2160108,- 0.442756,0.0690211,-0.2405947,0.0486838,-0.8096763,0.2426286,-0.124598 6,0.0425785,-0.1118026,0.1767838,0.0443527,0.0187205,0.027906,0.288959 9,-0.2657261,-0.0551885,-0.0069184,-0.1341407,-0.3117885,-0.1151941,-0 .0396509,-0.1120905,-0.3167079,-0.2002621,-0.0007724,0.0613266,0.01329 15,-0.1176916,0.1838804,0.0790111,0.1193496,0.0068095\Polar=96.4429293 ,2.3499623,88.2903907,0.9464417,2.0228721,81.5555527\PG=C01 [X(C6H13O3 )]\NImag=0\\0.04831242,0.00068688,0.22189724,-0.00309374,0.14361583,0. 16836271,-0.04778219,0.00202110,0.00140340,0.56352741,0.00245856,-0.20 328557,-0.13268060,-0.04120651,0.52277438,0.00232269,-0.13004504,-0.15 865336,0.02183031,0.03171160,0.57557750,-0.00049028,-0.00062688,0.0018 2428,-0.10336620,0.03302558,-0.10480399,0.11098679,-0.01240228,0.00854 893,-0.02070037,0.03112906,-0.06856621,0.06077907,-0.03542069,0.071627 11,-0.00876287,0.00681592,-0.01566693,-0.10245443,0.06327025,-0.239564 43,0.11425867,-0.06959419,0.25887701,0.00142314,-0.00057263,-0.0006069 6,-0.28976824,0.06014372,0.05416273,-0.01204657,0.00268499,0.00337945, 0.31437468,0.02368266,-0.00545306,-0.00363158,0.06296146,-0.06290713,- 0.01459910,0.00743154,-0.00300143,-0.00250978,-0.06466410,0.06711619,0 .02028388,-0.00401050,-0.00422078,0.05256513,-0.01418094,-0.05802265,- 0.02686833,0.00630300,0.00712358,-0.05972463,0.01374163,0.05943897,-0. 00142978,0.00066091,-0.00031759,-0.10580057,-0.04065257,0.01867061,0.0 0681942,0.01554241,-0.00791011,-0.01680840,-0.02710103,0.01397837,0.49 366805,-0.01217266,-0.02148738,0.01116956,-0.04860983,-0.15057786,0.02 685943,-0.00186587,-0.00371000,-0.00080206,0.00484947,0.00556207,-0.00 337843,0.02289970,0.53277412,-0.01116950,-0.01929689,0.00781400,0.0276 1258,0.03396009,-0.09030345,0.01210014,0.01842328,-0.01053461,0.003080 42,0.00588683,-0.00462250,-0.02387743,-0.00702407,0.49422242,0.0004793 6,0.00123103,-0.00022741,-0.01913906,-0.00166939,0.00961635,0.00031498 ,0.00022829,-0.00014994,0.00011634,-0.00135663,0.00065447,-0.14820043, 0.01713919,0.03209055,0.47733101,-0.00073797,0.00075246,0.00023994,-0. 02626660,0.00602656,0.00757993,0.00079248,0.00030124,0.00018031,-0.003 20385,-0.00443400,0.00307026,0.01268991,-0.08445780,-0.00795331,0.0384 9408,0.58880333,-0.00124083,-0.00085758,0.00087356,0.01579730,-0.00224 139,-0.00423949,-0.00020737,-0.00023495,-0.00047253,0.00064648,0.00217 614,-0.00124460,0.04673834,-0.01082227,-0.09243707,-0.00172429,0.01447 383,0.53803428,-0.00028591,-0.00068517,-0.00009142,0.00133320,0.001110 19,0.00005720,-0.00009588,-0.00004707,-0.00003649,0.00014442,-0.000058 05,-0.00032432,-0.00008430,0.02308764,0.02222768,-0.04949983,-0.019943 14,-0.01797552,0.05816535,-0.00001949,0.00044769,-0.00007806,-0.000370 98,0.00058252,0.00092271,-0.00003727,0.00001682,0.00014267,0.00006205, 0.00003145,0.00009089,-0.00137228,-0.00709640,-0.00611379,-0.01850406, -0.17891901,-0.12695015,0.01755250,0.19193992,0.00057593,0.00069762,-0 .00000132,-0.00078243,-0.00051934,-0.00007443,0.00001783,-0.00003627,0 .00009939,-0.00006065,0.00024551,0.00033219,-0.00119040,-0.01048273,-0 .01104568,-0.01613207,-0.12665998,-0.17250238,0.02053915,0.13897243,0. 19006256,0.00019550,0.00027607,-0.00015842,-0.00554175,0.00279349,0.00 112110,0.00016447,0.00007101,0.00010059,-0.00088064,-0.00143491,0.0010 7143,-0.01446432,-0.02610601,0.01425472,-0.08295061,-0.07850754,0.0419 4337,-0.00144236,-0.00161236,0.00110101,0.09701666,0.00027231,0.000307 53,0.00003838,0.00120698,0.00053768,-0.00035270,-0.00002319,-0.0000458 3,-0.00002286,0.00004696,0.00047512,0.00008364,0.00406480,0.00341832,- 0.00246159,-0.07779095,-0.21931009,0.09010859,-0.00831642,-0.01827923, 0.01039360,0.08289311,0.23735218,0.00005322,0.00021265,0.00007659,0.00 177071,-0.00168739,-0.00006858,-0.00018912,-0.00004491,0.00011348,0.00 044906,0.00072714,-0.00006018,0.00544818,0.01152325,-0.00758510,0.0413 0793,0.08892781,-0.09685710,-0.00863279,-0.01849423,0.01055122,-0.0446 1267,-0.10144553,0.10532909,-0.00004853,-0.00023900,-0.00009369,-0.000 19710,-0.00024897,0.00094164,-0.00149508,0.00005989,-0.00048672,0.0003 7100,0.00043925,-0.00057941,-0.01582752,0.00778864,-0.02078955,-0.1209 7820,0.02007874,-0.04857060,-0.00397540,0.00207431,-0.00342035,0.00765 006,-0.00255496,0.00782845,0.47758601,-0.00003538,0.00014225,-0.000118 18,-0.00026732,0.00018611,-0.00085141,-0.00006493,0.00027065,0.0008910 1,0.00002229,-0.00036652,0.00042539,0.00477318,-0.00374083,0.00420606, 0.02078042,-0.09251815,0.02538008,-0.01511034,0.00837974,-0.01659989,0 .01982735,-0.00912490,0.02093881,0.03339119,0.59376935,0.00003177,0.00 004768,0.00004841,0.00064802,-0.00048736,0.00005387,0.00059539,-0.0000 1688,-0.00002716,0.00034467,0.00031650,-0.00008227,-0.00248294,-0.0018 2378,0.01127994,-0.04413676,0.02229603,-0.14417345,-0.01583494,0.00933 933,-0.01846169,-0.01055007,0.00464288,-0.01145857,-0.00751658,0.01669 049,0.54197690,0.00019026,0.00014871,0.00008071,-0.00014560,0.00012455 ,-0.00003387,0.00005252,-0.00015466,0.00009101,-0.00005038,-0.00000362 ,0.00009381,0.00064173,-0.00115913,-0.00095625,-0.00257476,-0.01514217 ,-0.01541124,-0.00239391,0.00199009,-0.00292776,0.00071040,0.00028532, 0.00071289,-0.04925507,-0.01736540,-0.01890665,0.05794643,0.00007734,- 0.00000420,0.00014025,-0.00013228,-0.00000333,-0.00013493,-0.00004974, -0.00016637,-0.00003450,-0.00001209,0.00004656,0.00002876,0.00007423,0 .00036021,-0.00073948,0.00022447,0.00918984,0.00880057,0.00208947,0.00 024292,0.00208982,-0.00062715,0.00058588,-0.00024877,-0.01478429,-0.16 995376,-0.12988820,0.01314311,0.18252834,0.00006463,0.00009281,-0.0000 3079,-0.00010031,0.00008603,0.00007783,-0.00012098,-0.00003260,0.00000 453,-0.00005120,-0.00004431,0.00001889,0.00073056,-0.00059362,-0.00035 538,-0.00272459,-0.01584450,-0.01697241,-0.00276652,0.00197398,-0.0023 6947,0.00057177,0.00007931,0.00036210,-0.01826230,-0.12825221,-0.18910 918,0.01923001,0.14304059,0.20653006,-0.00003332,-0.00015197,-0.000103 85,-0.00081789,0.00020958,-0.00027821,-0.00148379,0.00013371,0.0004860 8,0.00016293,-0.00009294,0.00010036,0.00096354,0.00074530,-0.00005840, 0.00773035,0.01969664,-0.00956988,0.00080212,-0.00056890,0.00067421,-0 .00299957,0.00168741,-0.00331720,-0.07517360,-0.07258942,0.03569754,-0 .00129071,-0.00092146,0.00041145,0.08620513,0.00006826,-0.00012757,-0. 00005160,-0.00015989,0.00015875,0.00081666,-0.00000830,0.00033565,-0.0 0070150,-0.00013567,0.00022025,-0.00042489,-0.00119261,-0.00052742,0.0 0087114,-0.00228521,-0.00854892,0.00394112,0.00030290,0.00087580,0.000 01510,0.00151687,0.00082129,0.00141579,-0.07379117,-0.23783738,0.08981 594,-0.00752768,-0.01787302,0.00956965,0.07960513,0.25641105,-0.000190 97,-0.00009832,-0.00022204,0.00016870,0.00014052,0.00013513,0.00059853 ,-0.00006646,0.00041741,0.00003317,-0.00023797,0.00006347,0.00068295,- 0.00005571,0.00023891,0.00739116,0.02100095,-0.01096800,0.00064319,-0. 00035586,0.00037350,-0.00349804,0.00142247,-0.00272697,0.03504631,0.08 975633,-0.09021597,-0.00879987,-0.01977403,0.01083077,-0.03794774,-0.1 0143852,0.09802350,-0.00011331,-0.00005153,-0.00003221,0.00055204,0.00 002174,-0.00029636,-0.00020269,-0.00009320,0.00030050,0.00016652,-0.00 007750,0.00010549,0.00028611,0.00081462,-0.00293516,-0.02870206,0.0067 9094,0.00488998,0.00118269,-0.00036125,0.00103665,0.00101909,-0.000689 65,0.00086803,-0.17403027,0.03240475,0.03565806,-0.00001251,-0.0008857 4,0.00162367,-0.00895867,0.00262265,0.00477362,0.48365683,0.00003724,- 0.00002657,-0.00000750,-0.00047786,0.00014721,0.00045928,-0.00005119,0 .00004219,-0.00038294,-0.00005039,0.00005411,-0.00016706,-0.00080409,- 0.00123293,0.00215880,0.01254644,-0.00276416,-0.00631343,-0.00164593,0 .00058302,-0.00036303,0.00073579,-0.00086461,0.00040936,0.03153170,-0. 08533990,-0.01379143,0.02426380,-0.00529029,-0.00903211,-0.02731613,0. 00358731,0.01185790,-0.05408476,0.47547426,0.00002844,-0.00004784,0.00 002429,0.00020449,0.00023860,-0.00005107,-0.00001008,-0.00012270,0.000 03476,-0.00010174,-0.00003468,0.00002275,0.00028384,0.00091713,-0.0052 5705,-0.02368788,0.00390170,0.01322263,-0.00125078,0.00012890,0.000565 70,0.00008304,0.00103268,0.00020523,0.03339177,-0.01794681,-0.09571984 ,0.02571581,-0.00483513,-0.01161688,0.00990758,-0.00246823,-0.00655266 ,0.07416275,0.06253585,0.62230615,-0.00004573,-0.00003493,-0.00002365, 0.00007301,-0.00003942,0.00006133,0.00003227,0.00005005,-0.00004600,0. 00001685,0.00000892,-0.00004178,-0.00016227,-0.00013154,0.00018728,0.0 0227831,0.00039699,0.00127284,-0.00045624,-0.00047579,-0.00075802,-0.0 0006238,0.00005168,-0.00016018,0.00085880,0.02051338,0.02449906,-0.005 67547,0.00090579,0.00210078,0.00101407,-0.00062872,-0.00057946,-0.0499 2560,-0.00152190,-0.00426774,0.05511501,0.00001295,0.00001179,-0.00000 308,-0.00001695,0.00002777,-0.00002274,-0.00000068,-0.00000900,0.00002 638,-0.00001328,-0.00001455,0.00001770,0.00015401,0.00010736,0.0001216 6,-0.00069770,-0.00007314,-0.00006181,0.00047708,-0.00003213,0.0002053 6,-0.00004254,-0.00008174,-0.00006378,0.00057518,-0.00095864,-0.004400 08,0.00018082,0.00078403,-0.00056097,0.00047028,0.00014354,-0.00025317 ,-0.00169518,-0.14410094,-0.11866752,0.00900224,0.16485274,0.00002382, 0.00001832,0.00003564,-0.00000698,-0.00001671,-0.00006998,-0.00002567, -0.00004049,0.00003065,0.00001405,0.00000875,0.00001904,-0.00001269,0. 00016507,0.00003946,-0.00100845,0.00099264,0.00088749,0.00055969,-0.00 023673,0.00057490,0.00013491,-0.00006306,0.00003403,-0.00041902,-0.007 35667,-0.00904925,0.00239817,0.00030341,0.00022773,0.00022461,0.000213 71,-0.00001879,-0.01020229,-0.13245776,-0.22448151,0.00438818,0.138372 10,0.23408536,0.00001223,-0.00001081,-0.00001551,-0.00003006,0.0001268 0,-0.00004866,0.00001219,-0.00001692,0.00004496,-0.00006916,-0.0000461 5,0.00004378,0.00076592,0.00018610,-0.00172296,-0.00497327,0.00088228, 0.00505513,0.00024001,-0.00022335,0.00018628,0.00025501,0.00004955,0.0 0010844,-0.01765403,0.00957491,-0.02193995,0.00119609,0.00035206,0.000 25109,0.00050433,-0.00060839,-0.00012391,-0.15543697,0.06207733,-0.122 09856,0.00066398,0.00010630,0.00087034,0.16701373,0.00001132,0.0000095 2,0.00000083,-0.00001722,-0.00001262,0.00000584,0.00000480,0.00000271, -0.00000203,-0.00001109,0.00000377,-0.00000029,0.00010368,0.00017472,0 .00026483,0.00033249,0.00084302,-0.00065118,0.00025652,0.00006409,0.00 032789,-0.00017754,0.00003528,-0.00013846,0.00483703,-0.00091482,0.003 59572,-0.00023989,-0.00002893,0.00063516,-0.00017054,0.00058181,-0.000 16962,0.05774657,-0.07964334,0.05566097,-0.01194105,0.01002169,-0.0133 0676,-0.06053980,0.09159908,0.00000525,0.00000350,-0.00000952,-0.00003 864,-0.00001929,0.00002777,0.00000092,0.00001723,-0.00001756,0.0000013 9,0.00000579,-0.00000789,0.00016145,-0.00001060,0.00076235,0.00227718, -0.00064184,-0.00138016,0.00016583,0.00014927,0.00016989,0.00003628,-0 .00011115,-0.00003786,0.00985791,-0.00604926,0.01103845,-0.00058568,-0 .00008568,0.00052816,-0.00109155,0.00019790,0.00064216,-0.11890454,0.0 6493423,-0.18187096,-0.01443467,0.00899305,-0.01427649,0.12379431,-0.0 7580771,0.19446120,-0.00129840,-0.00273158,0.00082417,-0.00008071,-0.0 1489199,-0.00883556,0.00025038,0.00071557,-0.00032734,0.00025420,-0.00 066554,-0.00068515,-0.07940477,0.00440796,0.00757710,-0.00090216,0.025 39270,0.02232110,-0.00590776,0.00238210,0.00251240,0.00093165,0.000376 33,-0.00014536,0.00015435,0.00003851,0.00078535,-0.00073549,0.00067902 ,0.00026757,-0.00009501,0.00025564,0.00005618,0.00020178,0.00036976,0. 00015295,0.00002264,-0.00014168,-0.00010648,-0.00012975,-0.00007672,-0 .00007103,0.58874009,-0.00227178,-0.00338932,0.00197806,-0.00320115,-0 .03030111,-0.01717058,0.00030680,0.00063607,-0.00080130,0.00086725,0.0 0142654,-0.00059600,-0.00039068,-0.14912960,-0.05492993,0.00313839,-0. 00892397,-0.00781097,0.00072460,0.00034996,0.00058803,-0.00123252,0.00 107798,0.00104836,0.00006524,-0.00025848,-0.00005914,0.00056129,-0.000 09127,-0.00017444,-0.00004647,-0.00000423,-0.00005909,-0.00007675,0.00 027499,-0.00023632,0.00000279,0.00000573,0.00006064,-0.00007699,-0.000 01086,0.00003463,-0.00059788,0.51289346,0.00174729,0.00396959,-0.00067 898,-0.00038231,0.00720443,0.01077374,-0.00004622,0.00023718,0.0000965 0,-0.00015040,0.00030232,-0.00005807,0.00512596,-0.04475669,-0.1111677 5,0.00601857,-0.01172132,-0.00665926,0.00085934,-0.00010285,0.00013856 ,-0.00083454,-0.00052472,0.00009430,0.00146234,-0.00023605,0.00021660, -0.00064260,-0.00026362,-0.00028668,0.00006807,-0.00009405,0.00000839, -0.00023104,-0.00052302,-0.00027629,0.00020550,0.00000337,-0.00010620, -0.00001407,0.00002961,0.00003262,0.00208126,-0.05415191,0.54059680,0. 00002801,-0.00004361,0.00022816,-0.00012247,0.00016675,-0.00017731,0.0 0024932,-0.00048559,0.00009624,-0.00001693,0.00003195,-0.00015245,-0.0 0181774,0.00011363,0.00105187,-0.00017329,-0.00048635,-0.00031028,0.00 008481,-0.00002060,-0.00013263,-0.00002355,0.00007304,0.00002055,-0.00 089511,0.00084513,0.00061209,-0.00118296,0.00092043,0.00065135,0.00004 348,-0.00008001,-0.00008495,-0.00006398,0.00007832,0.00001761,-0.00000 370,0.00000641,-0.00001649,0.00001260,0.00000093,0.00001063,-0.1078597 0,0.02978862,-0.10895165,0.11558062,0.00019830,0.00026859,0.00013332,- 0.00024974,0.00086950,0.00008317,-0.00018272,-0.00072106,-0.00004535,- 0.00004781,-0.00006568,0.00001870,-0.01250020,0.00926302,-0.01668763,0 .00024472,0.00058304,0.00069592,-0.00018611,0.00002317,0.00010743,0.00 010338,-0.00001856,0.00001833,0.00088426,-0.00036986,-0.00025706,0.000 79776,-0.00010326,-0.00041995,-0.00003551,-0.00013212,-0.00002484,0.00 013335,-0.00005224,0.00004865,-0.00002059,-0.00001084,-0.00000344,0.00 000770,-0.00000751,-0.00000559,0.03066754,-0.06314428,0.05278010,-0.03 372648,0.06527147,0.00029041,-0.00003218,0.00016249,0.00009909,0.00108 060,0.00030673,0.00002281,-0.00042127,0.00066050,0.00009427,-0.0000595 6,0.00000918,-0.00936990,0.01003648,-0.01391378,0.00015300,0.00000375, -0.00025555,0.00000657,-0.00003474,0.00011329,-0.00010520,-0.00019756, 0.00006739,-0.00066977,-0.00042198,-0.00050546,0.00078814,0.00011283,0 .00073634,0.00006312,0.00005162,0.00005077,0.00035605,0.00035442,0.000 36781,-0.00024722,0.00002673,0.00011666,0.00005987,0.00000206,-0.00003 105,-0.10819835,0.05053221,-0.23922626,0.12049561,-0.05643202,0.258333 69,0.00051436,-0.00024257,0.00010403,0.00045749,0.00016914,-0.00055186 ,0.00000616,-0.00007333,0.00025173,0.00041574,0.00032108,-0.00004497,- 0.00136390,0.00048987,0.00036002,0.00040753,0.00107435,-0.00029457,0.0 0001043,-0.00003875,-0.00007940,0.00021422,0.00019515,0.00016308,0.000 01546,-0.00003850,0.00002455,0.00001347,-0.00007017,-0.00011027,0.0000 2407,-0.00007792,-0.00004166,-0.00005465,0.00000320,0.00000616,0.00001 086,-0.00000181,-0.00000515,0.00001042,-0.00000619,0.00000365,-0.10216 329,-0.09387877,0.05061876,0.00753692,0.01340871,-0.00624151,0.1061445 1,-0.00100145,-0.00146850,0.00051966,0.00084597,-0.00324469,-0.0049888 3,0.00017137,0.00037794,-0.00007233,-0.00001227,0.00020056,-0.00000525 ,-0.01176467,-0.02195613,0.01401476,-0.00117587,0.00058735,0.00115509, -0.00000382,0.00054399,-0.00009688,0.00092718,0.00023584,-0.00083368,0 .00029385,0.00002329,-0.00004896,-0.00001731,-0.00020602,0.00011343,-0 .00015711,0.00021066,-0.00005806,-0.00000562,-0.00014573,0.00005042,0. 00000227,0.00000339,0.00000536,0.00000388,0.00001104,-0.00001343,-0.09 312120,-0.20766537,0.08536664,-0.00296723,-0.00540666,0.00211748,0.103 43411,0.22800673,-0.00045347,-0.00101190,0.00068810,-0.00009189,-0.002 84733,-0.00247201,0.00017244,-0.00020268,0.00015377,-0.00005362,0.0000 0391,-0.00014540,-0.01049884,-0.01713894,0.00749718,-0.00071592,0.0000 0308,0.00108667,-0.00019769,0.00018596,0.00009286,0.00015456,0.0001759 2,-0.00016213,-0.00006227,0.00001412,0.00004168,0.00006725,0.00012314, -0.00009822,-0.00002881,-0.00007644,-0.00008839,0.00007250,0.00009741, 0.00000742,-0.00000403,-0.00001476,0.00000589,-0.00001597,-0.00001285, 0.00000112,0.05003971,0.08656529,-0.09431982,0.01398537,0.02092499,-0. 01062830,-0.05544587,-0.09207574,0.09976796,0.00021774,0.00000680,-0.0 0002310,0.00053198,-0.00028940,-0.00032745,-0.00004079,0.00000247,0.00 012244,0.00035406,0.00020284,-0.00015666,-0.00171995,-0.00063738,-0.00 100960,0.00100136,0.00025677,-0.00031424,0.00000620,0.00022084,0.00004 955,0.00019072,-0.00005536,-0.00023666,0.00006717,-0.00024917,0.000006 67,0.00022185,-0.00000446,0.00020189,-0.00001956,0.00009823,0.00000780 ,0.00012688,0.00008172,0.00003089,-0.00005857,-0.00000783,0.00002908,- 0.00003185,-0.00000586,-0.00000789,-0.28737945,0.06364586,0.05773972,- 0.01262218,0.00277912,0.00391609,-0.01190499,0.00394350,0.00205820,0.3 0959338,-0.00031306,0.00034736,0.00011618,0.00126159,0.00096903,0.0001 5816,-0.00000923,-0.00006225,-0.00001722,-0.00074342,-0.00059444,-0.00 004768,0.02652486,-0.00800095,-0.00566534,-0.00152481,-0.00366143,-0.0 0294778,0.00146193,-0.00021169,-0.00075151,0.00007537,0.00015919,-0.00 021789,-0.00033798,0.00022649,-0.00039494,-0.00009064,-0.00003347,0.00 009914,0.00003180,-0.00003997,0.00002529,-0.00001349,-0.00015828,0.000 06019,-0.00000560,0.00004350,0.00002477,0.00006592,0.00002557,0.000004 69,0.06159869,-0.06384358,-0.01442867,0.00650962,-0.00278818,-0.001981 00,-0.02458895,0.00736825,0.00498845,-0.06910094,0.06866978,-0.0000948 3,0.00018435,-0.00010478,0.00015238,0.00109514,0.00023357,-0.00016020, 0.00003882,0.00001879,-0.00034249,-0.00015402,0.00042673,0.02123786,-0 .00596669,-0.00652926,-0.00122904,-0.00358000,-0.00299500,0.00129856,- 0.00073051,-0.00034966,-0.00038415,-0.00000043,0.00024298,-0.00071357, 0.00003249,-0.00038599,0.00032164,0.00018628,0.00032111,0.00004069,-0. 00000840,0.00003799,0.00015868,0.00015686,0.00019459,-0.00015133,0.000 03269,0.00006237,0.00006732,0.00001383,-0.00000136,0.05565288,-0.01357 441,-0.05921535,-0.02644082,0.00668289,0.00763090,0.01256991,-0.004219 50,-0.00372276,-0.06235673,0.01850838,0.06240425,0.00019204,0.00028410 ,0.00028477,0.00846030,-0.00248571,0.00863428,-0.00054181,-0.00258601, 0.00184372,0.00177601,0.00044692,-0.00006516,-0.12328152,-0.01218617,- 0.04517564,-0.03449267,0.01550817,-0.04103302,0.00253936,-0.00059881,- 0.00125480,0.00299198,-0.00029603,-0.00158916,-0.00629801,0.00082386,0 .00660089,-0.00009741,-0.00027464,-0.00027739,-0.00013152,0.00054439,- 0.00014413,-0.00076378,0.00145625,-0.00323685,0.00010164,-0.00003637,0 .00012469,-0.00123793,0.00004546,0.00044773,-0.00500882,0.00165148,-0. 01401518,0.00148104,-0.00206602,-0.00126513,-0.00034661,0.00124263,0.0 0094777,0.00186848,-0.00065505,-0.00015063,0.26630367,0.00134836,0.002 11644,-0.00053482,0.01888852,-0.01365183,0.03639451,-0.00290936,-0.005 70299,0.00340493,0.00074068,0.00141653,-0.00062606,0.01462502,-0.08974 104,0.03863093,0.01034561,-0.00352638,0.01295901,-0.00136030,0.0008508 2,0.00175164,-0.00020378,0.00167378,-0.00131906,0.00264231,0.00123010, -0.00198234,0.00050222,-0.00007428,0.00042238,-0.00053799,0.00015141,- 0.00029421,0.00025307,-0.00033031,0.00117930,-0.00011426,0.00003300,-0 .00001304,0.00042276,-0.00003081,-0.00014891,-0.01482289,0.00733527,-0 .02171750,-0.00065347,-0.00273352,-0.00436124,0.00068662,0.00249249,-0 .00012889,-0.00109384,0.00151674,0.00146726,0.16079958,0.44209684,-0.0 0031804,-0.00019988,0.00131272,-0.01409141,0.01511351,-0.02807175,0.00 218447,0.00409558,-0.00118007,-0.00095532,-0.00174081,0.00074578,-0.07 254224,0.01203499,-0.15028519,-0.00630867,0.00403346,-0.00468794,0.000 40311,0.00163892,0.00164915,0.00045640,-0.00231264,0.00069341,-0.00135 385,0.00003740,0.00291599,0.00070412,-0.00008438,0.00049336,0.00038382 ,-0.00023009,0.00019706,-0.00018913,0.00043302,-0.00089200,-0.00011338 ,0.00004610,0.00007220,-0.00026535,0.00001207,0.00007749,-0.02552629,0 .00819402,-0.04076190,-0.00077580,-0.00747226,-0.00509100,-0.00043554, 0.00040549,0.00290628,0.00021410,0.00254701,0.00205292,0.03340631,-0.2 3067230,0.33531061,-0.00012805,0.00005881,0.00002385,-0.00174679,0.000 98213,-0.00237676,0.00080577,0.00059284,-0.00049610,0.00022770,-0.0000 5250,-0.00017704,0.00660591,0.02107240,-0.01345336,0.00180028,0.002612 77,-0.00170864,-0.00013207,0.00003474,0.00008791,-0.00146143,-0.001117 46,0.00021596,-0.00064616,-0.00060341,0.00014517,0.00012005,0.00001254 ,0.00008673,0.00030163,-0.00015358,0.00024905,-0.00018395,0.00007467,0 .00003231,-0.00004120,0.00002902,-0.00001583,0.00007817,0.00001376,0.0 0000489,0.00043118,0.00099264,-0.00063820,-0.00029361,-0.00013713,-0.0 0018561,-0.00001589,-0.00062291,0.00008933,-0.00032796,-0.00016305,0.0 0050990,-0.11330812,-0.18973778,0.08529710,0.10776836,0.00003965,0.000 35515,-0.00018914,0.00255586,0.00033294,0.00227256,-0.00051670,-0.0001 9169,0.00042582,0.00008186,0.00020364,-0.00027004,-0.00672778,-0.01031 963,0.00253339,-0.00062547,0.00057125,-0.00163721,0.00019401,-0.000526 64,0.00009076,0.00100089,0.00006268,0.00005957,-0.00018837,0.00028740, 0.00026118,-0.00011375,-0.00001549,-0.00014146,-0.00013619,0.00016987, -0.00013815,0.00002306,0.00016754,-0.00025729,0.00004902,-0.00003455,0 .00000942,-0.00015119,-0.00001788,0.00003100,0.00030025,0.00286226,-0. 00153697,-0.00005994,-0.00064421,-0.00030166,-0.00073361,-0.00008701,0 .00051406,0.00021108,-0.00000551,-0.00013652,-0.16126294,-0.34537260,0 .19426226,0.16613460,0.35227599,-0.00009143,-0.00007485,0.00019949,-0. 00422603,0.00072506,-0.00539001,0.00066205,0.00165001,-0.00036021,-0.0 0017131,-0.00032456,0.00016323,0.01506869,0.03029443,-0.01776038,0.000 22037,-0.00041385,0.00146316,0.00002218,-0.00052961,-0.00001509,-0.000 76435,0.00026434,0.00061779,0.00028730,-0.00021577,-0.00028486,-0.0001 3467,0.00005443,-0.00010330,0.00006790,-0.00009634,0.00005103,-0.00005 978,-0.00008780,0.00017362,0.00002997,-0.00001849,-0.00003240,0.000061 31,-0.00000283,-0.00002010,0.00174124,0.00049617,0.00083273,-0.0001028 0,-0.00015495,0.00104956,-0.00084408,-0.00129681,-0.00060553,0.0000591 9,-0.00009587,-0.00035669,0.05584518,0.16563225,-0.11766965,-0.0677315 3,-0.19582169,0.13810161,0.00008596,0.00003085,0.00001929,-0.00044408, 0.00018701,0.00033030,0.00004249,0.00004165,-0.00027731,-0.00015466,0. 00000602,-0.00006644,0.00041895,-0.00091254,0.00045812,0.00097099,0.00 045941,-0.00007405,-0.00014119,-0.00028358,0.00008760,-0.00126352,-0.0 0062346,0.00001351,-0.01998342,-0.03614635,0.01519279,0.00266851,0.000 22797,-0.00087530,-0.00721566,0.00164853,0.00214427,-0.05724460,-0.026 53151,0.03034634,-0.00266228,-0.00508002,0.00141235,0.00767882,0.00798 167,-0.00119335,-0.00001680,0.00002204,-0.00005560,-0.00002182,-0.0000 9100,0.00004570,0.00001420,0.00003304,-0.00006741,-0.00001528,0.000031 27,0.00003809,-0.00007892,0.00016523,-0.00001335,0.00014475,-0.0000708 7,-0.00000239,0.11050194,0.00005548,0.00002939,0.00003325,-0.00003448, 0.00000628,0.00014550,0.00003112,0.00001166,-0.00015887,-0.00005647,0. 00004702,-0.00005852,0.00034481,0.00001623,-0.00015213,0.00137532,0.00 038463,0.00066024,-0.00001961,-0.00012032,0.00001749,-0.00001844,0.000 58861,-0.00045288,-0.01461710,-0.00594723,0.00783188,0.00012427,0.0000 4217,-0.00143989,-0.00087567,0.00109206,-0.00094500,-0.02471331,-0.110 79849,0.06113626,-0.01034579,-0.02275721,0.01017353,-0.01444202,-0.028 47205,0.01119706,-0.00007155,-0.00003013,0.00008326,-0.00001649,-0.000 07645,-0.00003259,-0.00000826,0.00006076,-0.00007525,-0.00001629,0.000 04283,-0.00001211,-0.00029324,0.00019005,-0.00005092,0.00004357,-0.000 07081,0.00000028,0.14042221,0.36677765,0.00001691,0.00003207,-0.000004 40,-0.00019408,0.00012283,-0.00014695,0.00001224,-0.00002708,0.0001576 2,-0.00004061,-0.00009202,0.00011064,0.00033504,-0.00039822,-0.0001755 5,-0.00173401,0.00006952,0.00057098,0.00015025,-0.00005093,0.00008962, 0.00022965,-0.00085586,0.00083769,0.01195751,0.01771190,-0.00915123,-0 .00130462,0.00030978,-0.00002448,0.00377076,-0.00205467,-0.00067765,0. 01854650,0.03632681,-0.12255622,-0.01254127,-0.02571485,0.01008932,0.0 1333566,0.02731488,-0.01263358,-0.00015484,0.00005534,-0.00000647,-0.0 0001952,-0.00002132,0.00004507,0.00000057,-0.00003560,-0.00004603,-0.0 0002571,0.00003991,0.00004392,-0.00015405,0.00007599,0.00017311,0.0001 0254,-0.00008347,-0.00003735,0.02493953,0.11332024,0.41914808,0.000004 47,-0.00001458,-0.00000510,0.00004730,-0.00003528,-0.00001852,0.000026 36,0.00002780,-0.00002807,-0.00000860,0.00002033,-0.00001038,0.0001958 4,0.00018661,0.00014736,0.00015581,-0.00083861,-0.00023001,-0.00009375 ,0.00017085,-0.00013002,-0.00024962,0.00026483,-0.00007688,-0.00024534 ,-0.00052473,0.00052588,-0.00034704,-0.00094443,-0.00090266,0.00046766 ,-0.00001344,-0.00038420,-0.01149888,-0.02077247,-0.01971036,-0.001093 99,-0.00328026,0.00163917,0.00111953,0.00185169,-0.00044007,-0.0000041 3,0.00000601,0.00003499,0.00008023,0.00001846,-0.00010804,0.00005349,- 0.00004836,0.00004866,-0.00005923,-0.00001481,-0.00002412,-0.00012741, 0.00001371,-0.00016104,0.00000142,-0.00000347,0.00006299,-0.03328440,- 0.07686806,-0.05722842,0.04486029,0.00000476,0.00000784,0.00000967,0.0 0014028,-0.00006838,-0.00002308,0.00000306,0.00000584,-0.00001236,0.00 002379,0.00003299,-0.00001433,0.00004839,0.00030192,-0.00004762,-0.000 45033,-0.00090568,0.00017811,0.00011910,0.00025351,0.00000693,-0.00025 772,0.00039360,-0.00033447,0.00210025,0.00281510,-0.00168745,-0.000307 70,0.00006374,0.00042357,0.00102045,0.00033116,-0.00023446,-0.01806278 ,-0.04958284,-0.04227414,-0.00572353,-0.00796181,0.00314694,0.00226006 ,0.00576652,-0.00267490,-0.00006302,-0.00007005,0.00008089,0.00000492, -0.00000436,-0.00004239,-0.00002339,0.00005782,-0.00001155,0.00001129, 0.00003099,-0.00001637,-0.00006186,0.00006029,-0.00009056,-0.00006668, -0.00000273,0.00001646,-0.08151757,-0.20101665,-0.16604524,0.10079822, 0.24949117,-0.00002856,-0.00001537,-0.00000509,0.00011639,-0.00006832, -0.00005799,-0.00001779,-0.00000332,0.00003551,0.00005324,0.00001386,- 0.00001010,-0.00025974,0.00025347,0.00011847,0.00004945,0.00004160,-0. 00029383,0.00017773,0.00013239,0.00000688,-0.00035139,0.00010630,-0.00 026882,0.00216444,0.00196417,0.00105311,-0.00050034,0.00089884,0.00083 595,0.00049946,0.00073610,0.00040039,-0.00970198,-0.01659786,0.0121495 4,0.00062379,0.00193611,0.00175389,0.00236645,0.00222806,0.00254531,0. 00003851,0.00001133,-0.00002723,-0.00000476,0.00003091,0.00000101,-0.0 0000759,-0.00000328,0.00003965,0.00002242,-0.00002427,-0.00000929,0.00 022580,-0.00011982,0.00003942,-0.00006167,0.00005358,-0.00001665,-0.07 240270,-0.20122082,-0.28580612,0.07699883,0.20964634,0.26751598\\0.000 00006,-0.00000040,0.00000412,-0.00000713,0.00000071,-0.00000536,-0.000 00311,0.00000314,-0.00000410,0.00000183,-0.00000264,0.00000146,0.00002 379,-0.00000685,0.00003464,-0.00000556,0.00000328,-0.00001152,-0.00000 020,0.00000113,0.00000327,0.00000049,-0.00000480,-0.00000035,0.0000096 0,0.00000089,-0.00000341,-0.00000355,0.00000076,0.00000318,0.00000201, 0.00000397,-0.00000179,-0.00000630,-0.00001118,0.00001409,0.00000095,0 .00000033,-0.00000055,-0.00000089,0.00000433,-0.00000687,-0.00000594,0 .00000130,-0.00000784,0.00000161,0.00000153,-0.00000196,-0.00000178,-0 .00000099,0.00000258,0.00000483,-0.00000025,0.00000112,-0.00000803,0.0 0000959,-0.00002032,-0.00000508,-0.00001038,0.00000731,0.00000875,0.00 002226,0.00000886,-0.00000633,-0.00001573,-0.00001657\\\@ IN-LAWS ARE LIKE SEEDS. YOU DON'T NEED THEM BUT THEY COME WITH THE TOMATO. Job cpu time: 7 days 10 hours 37 minutes 2.2 seconds. File lengths (MBytes): RWF= 1241 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 6 14:53:59 2018.