Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9496726/Gau-106410.inp" -scrdir="/scratch/9496726/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 106420. 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-r012-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; ---- M012 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 -2.86351 -1.95679 0.17234 6 -3.0086 -1.00188 -0.3489 1 -3.01926 -1.21022 -1.42418 1 -3.98593 -0.60018 -0.06483 6 -1.90004 -0.00279 0.01388 6 -0.51785 -0.61468 -0.32341 1 -0.50099 -0.87673 -1.38998 1 -0.43233 -1.56454 0.22547 6 0.68669 0.2758 0.01461 1 0.60527 0.62621 1.04884 1 0.70037 1.16243 -0.62871 6 1.99386 -0.47762 -0.16873 1 2.09145 -1.32845 0.51291 1 2.14683 -0.81994 -1.19715 6 -2.13106 1.33587 -0.69244 1 -2.02588 1.22702 -1.77689 1 -1.41935 2.08891 -0.34505 1 -3.13829 1.70261 -0.47486 8 -1.9673 0.30262 1.42229 1 -1.99819 -0.52491 1.92192 8 3.08609 0.44726 0.1407 8 4.26893 -0.12658 -0.00673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0975 estimate D2E/DX2 ! ! R2 R(2,3) 1.0953 estimate D2E/DX2 ! ! R3 R(2,4) 1.0942 estimate D2E/DX2 ! ! R4 R(2,5) 1.5358 estimate D2E/DX2 ! ! R5 R(5,6) 1.5488 estimate D2E/DX2 ! ! R6 R(5,15) 1.5311 estimate D2E/DX2 ! ! R7 R(5,19) 1.4427 estimate D2E/DX2 ! ! R8 R(6,7) 1.0984 estimate D2E/DX2 ! ! R9 R(6,8) 1.1004 estimate D2E/DX2 ! ! R10 R(6,9) 1.5356 estimate D2E/DX2 ! ! R11 R(9,10) 1.095 estimate D2E/DX2 ! ! R12 R(9,11) 1.0955 estimate D2E/DX2 ! ! R13 R(9,12) 1.5198 estimate D2E/DX2 ! ! R14 R(12,13) 1.0946 estimate D2E/DX2 ! ! R15 R(12,14) 1.0946 estimate D2E/DX2 ! ! R16 R(12,21) 1.4643 estimate D2E/DX2 ! ! R17 R(15,16) 1.095 estimate D2E/DX2 ! ! R18 R(15,17) 1.0928 estimate D2E/DX2 ! ! R19 R(15,18) 1.0938 estimate D2E/DX2 ! ! R20 R(19,20) 0.9671 estimate D2E/DX2 ! ! R21 R(21,22) 1.3229 estimate D2E/DX2 ! ! A1 A(1,2,3) 107.5792 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.3123 estimate D2E/DX2 ! ! A3 A(1,2,5) 111.0016 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.421 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.2633 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.1557 estimate D2E/DX2 ! ! A7 A(2,5,6) 109.6161 estimate D2E/DX2 ! ! A8 A(2,5,15) 110.5418 estimate D2E/DX2 ! ! A9 A(2,5,19) 109.552 estimate D2E/DX2 ! ! A10 A(6,5,15) 112.3103 estimate D2E/DX2 ! ! A11 A(6,5,19) 109.7453 estimate D2E/DX2 ! ! A12 A(15,5,19) 104.9655 estimate D2E/DX2 ! ! A13 A(5,6,7) 108.6275 estimate D2E/DX2 ! ! A14 A(5,6,8) 107.5646 estimate D2E/DX2 ! ! A15 A(5,6,9) 115.0239 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.0944 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.8793 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.2572 estimate D2E/DX2 ! ! A19 A(6,9,10) 109.581 estimate D2E/DX2 ! ! A20 A(6,9,11) 110.4784 estimate D2E/DX2 ! ! A21 A(6,9,12) 111.138 estimate D2E/DX2 ! ! A22 A(10,9,11) 107.2517 estimate D2E/DX2 ! ! A23 A(10,9,12) 109.6651 estimate D2E/DX2 ! ! A24 A(11,9,12) 108.6402 estimate D2E/DX2 ! ! A25 A(9,12,13) 112.7619 estimate D2E/DX2 ! ! A26 A(9,12,14) 112.864 estimate D2E/DX2 ! ! A27 A(9,12,21) 107.6336 estimate D2E/DX2 ! ! A28 A(13,12,14) 109.2406 estimate D2E/DX2 ! ! A29 A(13,12,21) 107.0297 estimate D2E/DX2 ! ! A30 A(14,12,21) 106.9672 estimate D2E/DX2 ! ! A31 A(5,15,16) 110.823 estimate D2E/DX2 ! ! A32 A(5,15,17) 110.9501 estimate D2E/DX2 ! ! A33 A(5,15,18) 109.8968 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.7098 estimate D2E/DX2 ! ! A35 A(16,15,18) 108.5905 estimate D2E/DX2 ! ! A36 A(17,15,18) 107.7847 estimate D2E/DX2 ! ! A37 A(5,19,20) 108.9459 estimate D2E/DX2 ! ! A38 A(12,21,22) 111.6787 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 57.026 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -178.6463 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -63.4498 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -62.7452 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 61.5825 estimate D2E/DX2 ! ! D6 D(3,2,5,19) 176.779 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 176.9874 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -58.6848 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 56.5117 estimate D2E/DX2 ! ! D10 D(2,5,6,7) 57.4149 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -57.013 estimate D2E/DX2 ! ! D12 D(2,5,6,9) -178.9873 estimate D2E/DX2 ! ! D13 D(15,5,6,7) -65.8765 estimate D2E/DX2 ! ! D14 D(15,5,6,8) 179.6956 estimate D2E/DX2 ! ! D15 D(15,5,6,9) 57.7213 estimate D2E/DX2 ! ! D16 D(19,5,6,7) 177.7731 estimate D2E/DX2 ! ! D17 D(19,5,6,8) 63.3451 estimate D2E/DX2 ! ! D18 D(19,5,6,9) -58.6291 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -66.1418 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 172.9878 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 53.8838 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 56.6292 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -64.2412 estimate D2E/DX2 ! ! D24 D(6,5,15,18) 176.6548 estimate D2E/DX2 ! ! D25 D(19,5,15,16) 175.8177 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 54.9473 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -64.1568 estimate D2E/DX2 ! ! D28 D(2,5,19,20) 50.5517 estimate D2E/DX2 ! ! D29 D(6,5,19,20) -69.8454 estimate D2E/DX2 ! ! D30 D(15,5,19,20) 169.261 estimate D2E/DX2 ! ! D31 D(5,6,9,10) 50.7425 estimate D2E/DX2 ! ! D32 D(5,6,9,11) -67.2172 estimate D2E/DX2 ! ! D33 D(5,6,9,12) 172.1064 estimate D2E/DX2 ! ! D34 D(7,6,9,10) 173.6737 estimate D2E/DX2 ! ! D35 D(7,6,9,11) 55.714 estimate D2E/DX2 ! ! D36 D(7,6,9,12) -64.9624 estimate D2E/DX2 ! ! D37 D(8,6,9,10) -70.3129 estimate D2E/DX2 ! ! D38 D(8,6,9,11) 171.7274 estimate D2E/DX2 ! ! D39 D(8,6,9,12) 51.0511 estimate D2E/DX2 ! ! D40 D(6,9,12,13) -63.5372 estimate D2E/DX2 ! ! D41 D(6,9,12,14) 60.8488 estimate D2E/DX2 ! ! D42 D(6,9,12,21) 178.647 estimate D2E/DX2 ! ! D43 D(10,9,12,13) 57.7775 estimate D2E/DX2 ! ! D44 D(10,9,12,14) -177.8365 estimate D2E/DX2 ! ! D45 D(10,9,12,21) -60.0383 estimate D2E/DX2 ! ! D46 D(11,9,12,13) 174.7086 estimate D2E/DX2 ! ! D47 D(11,9,12,14) -60.9053 estimate D2E/DX2 ! ! D48 D(11,9,12,21) 56.8928 estimate D2E/DX2 ! ! D49 D(9,12,21,22) -179.3907 estimate D2E/DX2 ! ! D50 D(13,12,21,22) 59.1458 estimate D2E/DX2 ! ! D51 D(14,12,21,22) -57.841 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 -2.863508 -1.956788 0.172341 2 6 0 -3.008595 -1.001879 -0.348900 3 1 0 -3.019257 -1.210217 -1.424175 4 1 0 -3.985934 -0.600175 -0.064834 5 6 0 -1.900041 -0.002785 0.013881 6 6 0 -0.517847 -0.614684 -0.323406 7 1 0 -0.500994 -0.876732 -1.389980 8 1 0 -0.432326 -1.564540 0.225471 9 6 0 0.686691 0.275802 0.014607 10 1 0 0.605269 0.626213 1.048836 11 1 0 0.700371 1.162425 -0.628705 12 6 0 1.993856 -0.477623 -0.168733 13 1 0 2.091453 -1.328451 0.512907 14 1 0 2.146825 -0.819938 -1.197155 15 6 0 -2.131056 1.335866 -0.692442 16 1 0 -2.025877 1.227017 -1.776891 17 1 0 -1.419350 2.088905 -0.345049 18 1 0 -3.138293 1.702607 -0.474861 19 8 0 -1.967295 0.302618 1.422292 20 1 0 -1.998192 -0.524905 1.921915 21 8 0 3.086089 0.447260 0.140702 22 8 0 4.268927 -0.126579 -0.006726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.097540 0.000000 3 H 1.769319 1.095324 0.000000 4 H 1.776652 1.094190 1.776070 0.000000 5 C 2.184378 1.535803 2.185988 2.171180 0.000000 6 C 2.747569 2.520793 2.797035 3.477743 1.548755 7 H 3.031310 2.718009 2.540478 3.738623 2.166089 8 H 2.463195 2.698824 3.088542 3.693563 2.153610 9 C 4.196814 3.926798 4.244101 4.754689 2.601691 10 H 4.412771 4.202899 4.756621 4.880925 2.782687 11 H 4.803374 4.303363 4.483061 5.038468 2.921091 12 C 5.089032 5.033073 5.219591 5.981948 3.926990 13 H 5.006239 5.182649 5.466774 6.148073 4.235380 14 H 5.317084 5.227905 5.185775 6.240287 4.302496 15 C 3.482227 2.520545 2.794078 2.753674 1.531093 16 H 3.825931 2.823627 2.655433 3.179873 2.176031 17 H 4.326767 3.475437 3.822096 3.727871 2.176020 18 H 3.726332 2.710523 3.065927 2.487855 2.163446 19 O 2.733220 2.433750 3.390821 2.664861 1.442711 20 H 2.420758 2.530814 3.564905 2.811397 1.980615 21 O 6.417021 6.283700 6.517002 7.152124 5.008005 22 O 7.365688 7.337953 7.503403 8.268640 6.170244 6 7 8 9 10 6 C 0.000000 7 H 1.098423 0.000000 8 H 1.100366 1.757122 0.000000 9 C 1.535620 2.170667 2.164144 0.000000 10 H 2.164316 3.070909 2.560065 1.095010 0.000000 11 H 2.176093 2.486157 3.073916 1.095508 1.763721 12 C 2.520191 2.806245 2.687591 1.519850 2.151535 13 H 2.831489 3.247431 2.551043 2.189814 2.513299 14 H 2.811769 2.655438 3.038144 2.191119 3.084189 15 C 2.557983 2.835357 3.484337 3.092467 3.320110 16 H 2.789021 2.626924 3.787037 3.387078 3.907509 17 H 2.850012 3.275708 3.827188 2.802161 2.860326 18 H 3.501359 3.800760 4.299648 4.111673 4.182647 19 O 2.447408 3.383752 2.697182 3.004320 2.619593 20 H 2.690901 3.651579 2.531936 3.389329 2.977474 21 O 3.785694 4.118629 4.053859 2.408819 2.647867 22 O 4.822006 5.022775 4.921730 3.604827 3.886296 11 12 13 14 15 11 H 0.000000 12 C 2.138793 0.000000 13 H 3.072922 1.094562 0.000000 14 H 2.518954 1.094637 1.784927 0.000000 15 C 2.837450 4.536288 5.136247 4.816897 0.000000 16 H 2.958873 4.652980 5.359664 4.683755 1.094961 17 H 2.330674 4.274123 4.973947 4.680284 1.092829 18 H 3.879537 5.584449 6.124805 5.900628 1.093786 19 O 3.473082 4.339453 4.467751 5.004760 2.359347 20 H 4.078601 4.506605 4.399567 5.195845 3.211695 21 O 2.606741 1.464285 2.069055 2.068301 5.357458 22 O 3.844864 2.307688 2.540848 2.530056 6.600662 16 17 18 19 20 16 H 0.000000 17 H 1.777891 0.000000 18 H 1.777340 1.766591 0.000000 19 O 3.330573 2.571879 2.632564 0.000000 20 H 4.092818 3.508017 3.464993 0.967146 0.000000 21 O 5.515195 4.819744 6.379478 5.215370 5.474280 22 O 6.677594 6.113864 7.644081 6.412236 6.569254 21 22 21 O 0.000000 22 O 1.322926 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 -2.863508 -1.956788 0.172341 2 6 0 -3.008595 -1.001879 -0.348900 3 1 0 -3.019257 -1.210217 -1.424175 4 1 0 -3.985934 -0.600175 -0.064834 5 6 0 -1.900041 -0.002785 0.013881 6 6 0 -0.517847 -0.614684 -0.323406 7 1 0 -0.500994 -0.876732 -1.389980 8 1 0 -0.432326 -1.564540 0.225471 9 6 0 0.686691 0.275802 0.014607 10 1 0 0.605269 0.626213 1.048836 11 1 0 0.700371 1.162425 -0.628705 12 6 0 1.993856 -0.477623 -0.168733 13 1 0 2.091453 -1.328451 0.512907 14 1 0 2.146825 -0.819938 -1.197155 15 6 0 -2.131056 1.335866 -0.692442 16 1 0 -2.025877 1.227017 -1.776891 17 1 0 -1.419350 2.088905 -0.345049 18 1 0 -3.138293 1.702607 -0.474861 19 8 0 -1.967295 0.302618 1.422292 20 1 0 -1.998192 -0.524905 1.921915 21 8 0 3.086089 0.447260 0.140702 22 8 0 4.268927 -0.126579 -0.006726 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0523863 0.5698396 0.5612492 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 472.1570963847 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 = 472.1429784887 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.69D-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) = -462.044041135 A.U. after 20 cycles NFock= 20 Conv=0.41D-08 -V/T= 2.0066 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 ********************************************************************** 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 -- -19.37094 -19.32225 -19.25874 -10.36011 -10.35397 Alpha occ. eigenvalues -- -10.30201 -10.30073 -10.28798 -10.28142 -1.29032 Alpha occ. eigenvalues -- -1.12999 -0.98696 -0.91362 -0.86471 -0.80067 Alpha occ. eigenvalues -- -0.78046 -0.71515 -0.67308 -0.61734 -0.61175 Alpha occ. eigenvalues -- -0.57960 -0.57480 -0.56485 -0.54221 -0.53505 Alpha occ. eigenvalues -- -0.50140 -0.49095 -0.47691 -0.46418 -0.45841 Alpha occ. eigenvalues -- -0.45671 -0.43898 -0.42920 -0.40991 -0.37406 Alpha occ. eigenvalues -- -0.36770 -0.36416 Alpha virt. eigenvalues -- 0.02328 0.03371 0.03590 0.03901 0.05223 Alpha virt. eigenvalues -- 0.05441 0.05548 0.05776 0.05950 0.07590 Alpha virt. eigenvalues -- 0.07932 0.08149 0.08668 0.09898 0.10677 Alpha virt. eigenvalues -- 0.10711 0.11234 0.11746 0.12036 0.12306 Alpha virt. eigenvalues -- 0.12534 0.13258 0.13690 0.13772 0.14087 Alpha virt. eigenvalues -- 0.14391 0.14832 0.15239 0.15795 0.16192 Alpha virt. eigenvalues -- 0.17003 0.17677 0.18160 0.18390 0.19283 Alpha virt. eigenvalues -- 0.19437 0.20234 0.20565 0.21004 0.21528 Alpha virt. eigenvalues -- 0.21757 0.22696 0.22985 0.23171 0.23210 Alpha virt. eigenvalues -- 0.23556 0.24093 0.24511 0.25030 0.25543 Alpha virt. eigenvalues -- 0.26152 0.26402 0.27790 0.27946 0.28486 Alpha virt. eigenvalues -- 0.28798 0.29229 0.29608 0.30223 0.30723 Alpha virt. eigenvalues -- 0.30922 0.31483 0.31872 0.32777 0.33341 Alpha virt. eigenvalues -- 0.33514 0.34005 0.34544 0.34593 0.35126 Alpha virt. eigenvalues -- 0.35916 0.36230 0.36404 0.36798 0.37259 Alpha virt. eigenvalues -- 0.37317 0.37635 0.38014 0.38549 0.39287 Alpha virt. eigenvalues -- 0.39540 0.39785 0.40398 0.40488 0.41247 Alpha virt. eigenvalues -- 0.41465 0.41918 0.42693 0.42856 0.43285 Alpha virt. eigenvalues -- 0.43645 0.44135 0.44640 0.45453 0.45540 Alpha virt. eigenvalues -- 0.46068 0.46624 0.46997 0.47898 0.48224 Alpha virt. eigenvalues -- 0.48537 0.49294 0.49848 0.50556 0.51363 Alpha virt. eigenvalues -- 0.51573 0.52089 0.52305 0.52755 0.53094 Alpha virt. eigenvalues -- 0.53851 0.54117 0.54536 0.55026 0.55626 Alpha virt. eigenvalues -- 0.56209 0.56711 0.57575 0.58093 0.58425 Alpha virt. eigenvalues -- 0.59553 0.59648 0.60151 0.60596 0.60946 Alpha virt. eigenvalues -- 0.61852 0.62460 0.62565 0.63580 0.63909 Alpha virt. eigenvalues -- 0.65152 0.65604 0.65790 0.67030 0.67293 Alpha virt. eigenvalues -- 0.68946 0.69281 0.69791 0.70547 0.71127 Alpha virt. eigenvalues -- 0.71187 0.72549 0.73476 0.73597 0.74190 Alpha virt. eigenvalues -- 0.74461 0.75192 0.75981 0.76612 0.77265 Alpha virt. eigenvalues -- 0.77935 0.78729 0.79109 0.79640 0.80053 Alpha virt. eigenvalues -- 0.80576 0.81148 0.81631 0.82524 0.82894 Alpha virt. eigenvalues -- 0.83163 0.83545 0.84202 0.84930 0.85064 Alpha virt. eigenvalues -- 0.86167 0.86486 0.86855 0.87382 0.88186 Alpha virt. eigenvalues -- 0.89042 0.89190 0.89679 0.90411 0.91256 Alpha virt. eigenvalues -- 0.91906 0.92455 0.93264 0.93545 0.94268 Alpha virt. eigenvalues -- 0.95242 0.95425 0.95903 0.96581 0.96791 Alpha virt. eigenvalues -- 0.97897 0.98152 0.99104 0.99489 1.00073 Alpha virt. eigenvalues -- 1.01064 1.01322 1.01859 1.02576 1.02944 Alpha virt. eigenvalues -- 1.04063 1.04919 1.05660 1.05913 1.06315 Alpha virt. eigenvalues -- 1.06876 1.07747 1.07828 1.08256 1.09485 Alpha virt. eigenvalues -- 1.09683 1.09894 1.10401 1.11186 1.11828 Alpha virt. eigenvalues -- 1.12482 1.13214 1.14899 1.15028 1.15293 Alpha virt. eigenvalues -- 1.16157 1.16921 1.17310 1.18120 1.18601 Alpha virt. eigenvalues -- 1.19369 1.20501 1.20864 1.22030 1.22351 Alpha virt. eigenvalues -- 1.22862 1.23683 1.24809 1.25258 1.26915 Alpha virt. eigenvalues -- 1.27504 1.27888 1.28304 1.29113 1.29659 Alpha virt. eigenvalues -- 1.30402 1.31884 1.32149 1.32585 1.33160 Alpha virt. eigenvalues -- 1.34688 1.36317 1.36512 1.37159 1.37967 Alpha virt. eigenvalues -- 1.39057 1.39389 1.40156 1.40415 1.41137 Alpha virt. eigenvalues -- 1.42124 1.42611 1.43450 1.44205 1.45031 Alpha virt. eigenvalues -- 1.45081 1.45966 1.46957 1.47515 1.48982 Alpha virt. eigenvalues -- 1.49716 1.50138 1.51004 1.51281 1.52072 Alpha virt. eigenvalues -- 1.53013 1.54236 1.54852 1.55500 1.56046 Alpha virt. eigenvalues -- 1.56692 1.57668 1.58009 1.58262 1.58924 Alpha virt. eigenvalues -- 1.59316 1.60149 1.60384 1.61305 1.61900 Alpha virt. eigenvalues -- 1.63484 1.63749 1.64276 1.64456 1.65022 Alpha virt. eigenvalues -- 1.65427 1.66053 1.67211 1.67419 1.67856 Alpha virt. eigenvalues -- 1.68614 1.68954 1.69504 1.70904 1.71620 Alpha virt. eigenvalues -- 1.71833 1.73331 1.73856 1.74416 1.75671 Alpha virt. eigenvalues -- 1.76103 1.76707 1.77090 1.77512 1.78555 Alpha virt. eigenvalues -- 1.79134 1.79683 1.80649 1.80968 1.82143 Alpha virt. eigenvalues -- 1.83382 1.84194 1.84940 1.86439 1.87226 Alpha virt. eigenvalues -- 1.88302 1.88453 1.89306 1.90052 1.90521 Alpha virt. eigenvalues -- 1.92270 1.92449 1.93476 1.94623 1.96018 Alpha virt. eigenvalues -- 1.97137 1.97603 1.98077 1.98461 2.00453 Alpha virt. eigenvalues -- 2.01007 2.02191 2.02986 2.03127 2.04018 Alpha virt. eigenvalues -- 2.05648 2.05822 2.06165 2.06574 2.06785 Alpha virt. eigenvalues -- 2.08795 2.10660 2.11350 2.11765 2.13299 Alpha virt. eigenvalues -- 2.13509 2.13744 2.14583 2.16906 2.17219 Alpha virt. eigenvalues -- 2.17849 2.19677 2.19840 2.20620 2.20975 Alpha virt. eigenvalues -- 2.22070 2.22756 2.24351 2.25329 2.25769 Alpha virt. eigenvalues -- 2.27320 2.29119 2.30078 2.30879 2.31916 Alpha virt. eigenvalues -- 2.33110 2.34223 2.35882 2.36555 2.37948 Alpha virt. eigenvalues -- 2.39693 2.39923 2.40495 2.41910 2.42427 Alpha virt. eigenvalues -- 2.43975 2.44946 2.46660 2.49578 2.50969 Alpha virt. eigenvalues -- 2.54199 2.55340 2.56003 2.57362 2.60629 Alpha virt. eigenvalues -- 2.62887 2.63216 2.64330 2.65384 2.67616 Alpha virt. eigenvalues -- 2.68545 2.72628 2.73028 2.74020 2.77369 Alpha virt. eigenvalues -- 2.79038 2.79809 2.80621 2.82179 2.84786 Alpha virt. eigenvalues -- 2.85858 2.89989 2.92390 2.93249 2.95851 Alpha virt. eigenvalues -- 3.00673 3.01634 3.02590 3.04678 3.06838 Alpha virt. eigenvalues -- 3.08193 3.09569 3.10163 3.16888 3.17352 Alpha virt. eigenvalues -- 3.18698 3.19479 3.23607 3.24692 3.25761 Alpha virt. eigenvalues -- 3.28396 3.29510 3.30557 3.31980 3.33968 Alpha virt. eigenvalues -- 3.34877 3.36076 3.36713 3.37286 3.38104 Alpha virt. eigenvalues -- 3.41399 3.42187 3.43952 3.46011 3.47052 Alpha virt. eigenvalues -- 3.47847 3.49809 3.50695 3.51225 3.52173 Alpha virt. eigenvalues -- 3.53692 3.54161 3.54908 3.56667 3.57641 Alpha virt. eigenvalues -- 3.57959 3.58518 3.60495 3.61231 3.62613 Alpha virt. eigenvalues -- 3.63343 3.64217 3.65358 3.66066 3.66996 Alpha virt. eigenvalues -- 3.68631 3.69877 3.71009 3.71770 3.73230 Alpha virt. eigenvalues -- 3.73784 3.74719 3.76183 3.77291 3.77578 Alpha virt. eigenvalues -- 3.78494 3.79701 3.80926 3.81958 3.82101 Alpha virt. eigenvalues -- 3.84110 3.84615 3.85881 3.87941 3.88991 Alpha virt. eigenvalues -- 3.89613 3.90793 3.92656 3.93693 3.94688 Alpha virt. eigenvalues -- 3.95870 3.96921 3.97547 3.97931 3.99596 Alpha virt. eigenvalues -- 4.01442 4.02879 4.03705 4.04270 4.05690 Alpha virt. eigenvalues -- 4.06854 4.07871 4.09560 4.11583 4.12206 Alpha virt. eigenvalues -- 4.12294 4.12965 4.15079 4.16428 4.16936 Alpha virt. eigenvalues -- 4.17781 4.20066 4.21845 4.23122 4.24658 Alpha virt. eigenvalues -- 4.26109 4.26972 4.28069 4.30475 4.33471 Alpha virt. eigenvalues -- 4.34370 4.35229 4.36595 4.37636 4.39447 Alpha virt. eigenvalues -- 4.39929 4.41088 4.42718 4.44368 4.45035 Alpha virt. eigenvalues -- 4.46438 4.47917 4.49932 4.51568 4.52833 Alpha virt. eigenvalues -- 4.53732 4.54997 4.55311 4.57025 4.57822 Alpha virt. eigenvalues -- 4.59404 4.60384 4.61185 4.62993 4.63613 Alpha virt. eigenvalues -- 4.64799 4.65639 4.67071 4.68884 4.70343 Alpha virt. eigenvalues -- 4.71871 4.73645 4.75628 4.76601 4.77697 Alpha virt. eigenvalues -- 4.79364 4.82711 4.84376 4.85615 4.86477 Alpha virt. eigenvalues -- 4.87116 4.88003 4.88705 4.90614 4.93503 Alpha virt. eigenvalues -- 4.93995 4.94872 4.96557 4.98457 5.00539 Alpha virt. eigenvalues -- 5.01116 5.03287 5.04962 5.06068 5.06260 Alpha virt. eigenvalues -- 5.07478 5.08595 5.09129 5.13098 5.14359 Alpha virt. eigenvalues -- 5.14736 5.16473 5.17376 5.18649 5.20412 Alpha virt. eigenvalues -- 5.21529 5.23500 5.25026 5.26583 5.27566 Alpha virt. eigenvalues -- 5.28893 5.31563 5.32663 5.34414 5.36602 Alpha virt. eigenvalues -- 5.36635 5.38002 5.39851 5.42701 5.44346 Alpha virt. eigenvalues -- 5.45867 5.47491 5.47620 5.49483 5.52834 Alpha virt. eigenvalues -- 5.54789 5.56593 5.58413 5.59876 5.61144 Alpha virt. eigenvalues -- 5.63048 5.64975 5.67400 5.72842 5.74145 Alpha virt. eigenvalues -- 5.79405 5.81371 5.84577 5.85734 5.87051 Alpha virt. eigenvalues -- 5.88944 5.90780 5.91679 5.94833 5.95515 Alpha virt. eigenvalues -- 5.97472 5.98811 5.99076 6.02956 6.05956 Alpha virt. eigenvalues -- 6.09644 6.11348 6.17414 6.19200 6.21263 Alpha virt. eigenvalues -- 6.23766 6.30883 6.37598 6.37863 6.44603 Alpha virt. eigenvalues -- 6.44869 6.47923 6.56045 6.57073 6.57916 Alpha virt. eigenvalues -- 6.58937 6.60008 6.62529 6.65424 6.67216 Alpha virt. eigenvalues -- 6.69608 6.70983 6.72057 6.75982 6.77596 Alpha virt. eigenvalues -- 6.81493 6.84949 6.89177 6.91839 7.02578 Alpha virt. eigenvalues -- 7.03623 7.10177 7.13549 7.15907 7.19822 Alpha virt. eigenvalues -- 7.21971 7.23235 7.30007 7.36633 7.41701 Alpha virt. eigenvalues -- 7.52484 7.65485 7.74559 7.90753 7.93535 Alpha virt. eigenvalues -- 8.23466 8.28750 12.93671 14.21533 16.51029 Alpha virt. eigenvalues -- 17.10110 17.50243 17.54381 17.87772 18.27179 Alpha virt. eigenvalues -- 19.14395 Beta occ. eigenvalues -- -19.36223 -19.30525 -19.25874 -10.36011 -10.35432 Beta occ. eigenvalues -- -10.30203 -10.30074 -10.28798 -10.28142 -1.26177 Beta occ. eigenvalues -- -1.12999 -0.95894 -0.90934 -0.85782 -0.80067 Beta occ. eigenvalues -- -0.77307 -0.71307 -0.67286 -0.60152 -0.59544 Beta occ. eigenvalues -- -0.57408 -0.56949 -0.55293 -0.53779 -0.51709 Beta occ. eigenvalues -- -0.49955 -0.47667 -0.46809 -0.46135 -0.45819 Beta occ. eigenvalues -- -0.44423 -0.43802 -0.42416 -0.40987 -0.36976 Beta occ. eigenvalues -- -0.34878 Beta virt. eigenvalues -- -0.03332 0.02337 0.03387 0.03625 0.03910 Beta virt. eigenvalues -- 0.05266 0.05470 0.05597 0.05775 0.05990 Beta virt. eigenvalues -- 0.07654 0.08005 0.08167 0.08703 0.09918 Beta virt. eigenvalues -- 0.10686 0.10741 0.11248 0.11757 0.12045 Beta virt. eigenvalues -- 0.12423 0.12539 0.13405 0.13710 0.13855 Beta virt. eigenvalues -- 0.14169 0.14453 0.14864 0.15309 0.15819 Beta virt. eigenvalues -- 0.16207 0.17091 0.17718 0.18164 0.18550 Beta virt. eigenvalues -- 0.19449 0.19855 0.20275 0.20654 0.21110 Beta virt. eigenvalues -- 0.21653 0.21763 0.22811 0.23158 0.23342 Beta virt. eigenvalues -- 0.23456 0.23644 0.24287 0.24612 0.25110 Beta virt. eigenvalues -- 0.25645 0.26297 0.26540 0.27803 0.28005 Beta virt. eigenvalues -- 0.28511 0.28818 0.29249 0.29755 0.30245 Beta virt. eigenvalues -- 0.30819 0.31017 0.31491 0.31878 0.32787 Beta virt. eigenvalues -- 0.33357 0.33553 0.34039 0.34597 0.34703 Beta virt. eigenvalues -- 0.35169 0.35947 0.36246 0.36423 0.36846 Beta virt. eigenvalues -- 0.37307 0.37345 0.37670 0.38023 0.38566 Beta virt. eigenvalues -- 0.39299 0.39596 0.39782 0.40394 0.40495 Beta virt. eigenvalues -- 0.41266 0.41484 0.41934 0.42702 0.42875 Beta virt. eigenvalues -- 0.43302 0.43722 0.44194 0.44687 0.45462 Beta virt. eigenvalues -- 0.45584 0.46078 0.46642 0.47011 0.47938 Beta virt. eigenvalues -- 0.48233 0.48542 0.49315 0.49857 0.50578 Beta virt. eigenvalues -- 0.51391 0.51578 0.52137 0.52333 0.52839 Beta virt. eigenvalues -- 0.53123 0.53876 0.54140 0.54538 0.55053 Beta virt. eigenvalues -- 0.55629 0.56266 0.56730 0.57593 0.58136 Beta virt. eigenvalues -- 0.58456 0.59566 0.59684 0.60181 0.60608 Beta virt. eigenvalues -- 0.60962 0.61868 0.62488 0.62583 0.63617 Beta virt. eigenvalues -- 0.63957 0.65182 0.65743 0.66017 0.67109 Beta virt. eigenvalues -- 0.67356 0.69016 0.69306 0.69848 0.70605 Beta virt. eigenvalues -- 0.71180 0.71340 0.72589 0.73527 0.73639 Beta virt. eigenvalues -- 0.74300 0.74547 0.75259 0.76081 0.76663 Beta virt. eigenvalues -- 0.77302 0.78148 0.78834 0.79140 0.79651 Beta virt. eigenvalues -- 0.80204 0.80933 0.81250 0.81756 0.82644 Beta virt. eigenvalues -- 0.83041 0.83259 0.83579 0.84285 0.85057 Beta virt. eigenvalues -- 0.85186 0.86201 0.86520 0.86957 0.87436 Beta virt. eigenvalues -- 0.88230 0.89127 0.89222 0.89706 0.90477 Beta virt. eigenvalues -- 0.91298 0.91972 0.92498 0.93313 0.93577 Beta virt. eigenvalues -- 0.94299 0.95302 0.95435 0.95932 0.96602 Beta virt. eigenvalues -- 0.96813 0.97942 0.98189 0.99124 0.99515 Beta virt. eigenvalues -- 1.00140 1.01097 1.01316 1.01946 1.02625 Beta virt. eigenvalues -- 1.03133 1.04162 1.04969 1.05668 1.05939 Beta virt. eigenvalues -- 1.06370 1.06933 1.07772 1.07971 1.08317 Beta virt. eigenvalues -- 1.09634 1.09753 1.10037 1.10534 1.11242 Beta virt. eigenvalues -- 1.11868 1.12597 1.13248 1.14914 1.15041 Beta virt. eigenvalues -- 1.15520 1.16162 1.16940 1.17329 1.18164 Beta virt. eigenvalues -- 1.18617 1.19369 1.20539 1.20868 1.22091 Beta virt. eigenvalues -- 1.22456 1.22908 1.23688 1.24891 1.25351 Beta virt. eigenvalues -- 1.27180 1.27511 1.27918 1.28411 1.29211 Beta virt. eigenvalues -- 1.29786 1.30460 1.31909 1.32162 1.32641 Beta virt. eigenvalues -- 1.33570 1.34833 1.36411 1.36574 1.37218 Beta virt. eigenvalues -- 1.38027 1.39109 1.39485 1.40197 1.40585 Beta virt. eigenvalues -- 1.41230 1.42249 1.42648 1.43460 1.44298 Beta virt. eigenvalues -- 1.45100 1.45144 1.46019 1.46996 1.47658 Beta virt. eigenvalues -- 1.49009 1.49768 1.50188 1.51084 1.51336 Beta virt. eigenvalues -- 1.52103 1.53056 1.54283 1.54877 1.55550 Beta virt. eigenvalues -- 1.56105 1.56735 1.57756 1.58039 1.58284 Beta virt. eigenvalues -- 1.58950 1.59402 1.60179 1.60405 1.61386 Beta virt. eigenvalues -- 1.61945 1.63524 1.63779 1.64348 1.64492 Beta virt. eigenvalues -- 1.65064 1.65530 1.66092 1.67284 1.67460 Beta virt. eigenvalues -- 1.67890 1.68656 1.68987 1.69537 1.71004 Beta virt. eigenvalues -- 1.71665 1.71930 1.73358 1.73902 1.74452 Beta virt. eigenvalues -- 1.75701 1.76144 1.76799 1.77107 1.77572 Beta virt. eigenvalues -- 1.78602 1.79174 1.79720 1.80701 1.81005 Beta virt. eigenvalues -- 1.82238 1.83402 1.84232 1.84985 1.86511 Beta virt. eigenvalues -- 1.87247 1.88360 1.88483 1.89359 1.90102 Beta virt. eigenvalues -- 1.90584 1.92390 1.92548 1.93522 1.94667 Beta virt. eigenvalues -- 1.96144 1.97174 1.97853 1.98219 1.98712 Beta virt. eigenvalues -- 2.00720 2.01465 2.02341 2.03071 2.03188 Beta virt. eigenvalues -- 2.04142 2.06043 2.06222 2.06585 2.06991 Beta virt. eigenvalues -- 2.07181 2.09515 2.10970 2.11808 2.12283 Beta virt. eigenvalues -- 2.13434 2.13874 2.14286 2.14976 2.17370 Beta virt. eigenvalues -- 2.17537 2.17961 2.19816 2.19999 2.20759 Beta virt. eigenvalues -- 2.21190 2.22268 2.23120 2.24827 2.25507 Beta virt. eigenvalues -- 2.26362 2.27497 2.29212 2.30486 2.31225 Beta virt. eigenvalues -- 2.32109 2.33397 2.34497 2.36063 2.36705 Beta virt. eigenvalues -- 2.38226 2.39825 2.40075 2.40900 2.42033 Beta virt. eigenvalues -- 2.42499 2.44130 2.45058 2.46836 2.49621 Beta virt. eigenvalues -- 2.51209 2.54359 2.55531 2.56206 2.57525 Beta virt. eigenvalues -- 2.60854 2.63031 2.63408 2.64662 2.65643 Beta virt. eigenvalues -- 2.67767 2.68805 2.72875 2.73419 2.74443 Beta virt. eigenvalues -- 2.77577 2.79124 2.79929 2.80986 2.82728 Beta virt. eigenvalues -- 2.84852 2.85898 2.90138 2.92473 2.93376 Beta virt. eigenvalues -- 2.95995 3.00902 3.02000 3.02817 3.04921 Beta virt. eigenvalues -- 3.06942 3.08265 3.09594 3.10259 3.16957 Beta virt. eigenvalues -- 3.17711 3.19121 3.20921 3.23702 3.25045 Beta virt. eigenvalues -- 3.25819 3.28561 3.29546 3.31027 3.32058 Beta virt. eigenvalues -- 3.34277 3.34927 3.36095 3.36788 3.37389 Beta virt. eigenvalues -- 3.38201 3.41426 3.42195 3.43976 3.46078 Beta virt. eigenvalues -- 3.47102 3.47898 3.49868 3.50710 3.51268 Beta virt. eigenvalues -- 3.52209 3.53727 3.54197 3.54937 3.56736 Beta virt. eigenvalues -- 3.57690 3.58025 3.58571 3.60513 3.61276 Beta virt. eigenvalues -- 3.62647 3.63368 3.64236 3.65395 3.66117 Beta virt. eigenvalues -- 3.67024 3.68669 3.69903 3.71039 3.71789 Beta virt. eigenvalues -- 3.73264 3.73840 3.74733 3.76271 3.77328 Beta virt. eigenvalues -- 3.77622 3.78561 3.79740 3.80952 3.81986 Beta virt. eigenvalues -- 3.82128 3.84165 3.84651 3.85927 3.87990 Beta virt. eigenvalues -- 3.89014 3.89667 3.90832 3.92682 3.93736 Beta virt. eigenvalues -- 3.94756 3.95905 3.97028 3.97564 3.97958 Beta virt. eigenvalues -- 4.00045 4.01497 4.02929 4.03725 4.04546 Beta virt. eigenvalues -- 4.05766 4.06928 4.07893 4.09636 4.11797 Beta virt. eigenvalues -- 4.12231 4.12491 4.13413 4.15172 4.16730 Beta virt. eigenvalues -- 4.17060 4.18274 4.20200 4.21938 4.23185 Beta virt. eigenvalues -- 4.25121 4.26290 4.27087 4.28311 4.30553 Beta virt. eigenvalues -- 4.33844 4.34631 4.35760 4.37029 4.38023 Beta virt. eigenvalues -- 4.39590 4.40389 4.41741 4.43061 4.44467 Beta virt. eigenvalues -- 4.45193 4.46704 4.48053 4.50496 4.52017 Beta virt. eigenvalues -- 4.53305 4.53827 4.55094 4.55559 4.57284 Beta virt. eigenvalues -- 4.58058 4.59572 4.60673 4.61347 4.63113 Beta virt. eigenvalues -- 4.63971 4.64872 4.65678 4.67109 4.69284 Beta virt. eigenvalues -- 4.70376 4.71948 4.73691 4.75712 4.76730 Beta virt. eigenvalues -- 4.77720 4.79403 4.82737 4.84449 4.85659 Beta virt. eigenvalues -- 4.86505 4.87192 4.88040 4.88864 4.90734 Beta virt. eigenvalues -- 4.93573 4.94127 4.94925 4.96606 4.98633 Beta virt. eigenvalues -- 5.00555 5.01190 5.03330 5.05012 5.06107 Beta virt. eigenvalues -- 5.06307 5.07549 5.08622 5.09162 5.13128 Beta virt. eigenvalues -- 5.14405 5.14799 5.16519 5.17419 5.18670 Beta virt. eigenvalues -- 5.20482 5.21593 5.23566 5.25064 5.26619 Beta virt. eigenvalues -- 5.27578 5.28919 5.31602 5.32680 5.34443 Beta virt. eigenvalues -- 5.36645 5.36662 5.38025 5.39883 5.42740 Beta virt. eigenvalues -- 5.44385 5.45885 5.47521 5.47648 5.49502 Beta virt. eigenvalues -- 5.52863 5.54975 5.56637 5.58454 5.59898 Beta virt. eigenvalues -- 5.61188 5.63427 5.65060 5.67758 5.72965 Beta virt. eigenvalues -- 5.74186 5.79526 5.82120 5.84935 5.85796 Beta virt. eigenvalues -- 5.87086 5.89196 5.90815 5.91730 5.95174 Beta virt. eigenvalues -- 5.96016 5.98763 5.98996 6.00246 6.02974 Beta virt. eigenvalues -- 6.05979 6.09871 6.11466 6.21359 6.22201 Beta virt. eigenvalues -- 6.23736 6.25497 6.31435 6.37876 6.39980 Beta virt. eigenvalues -- 6.46225 6.46579 6.48198 6.57134 6.57994 Beta virt. eigenvalues -- 6.58353 6.59383 6.61337 6.62566 6.67203 Beta virt. eigenvalues -- 6.67470 6.69841 6.72119 6.76988 6.77464 Beta virt. eigenvalues -- 6.80963 6.81620 6.86813 6.93948 6.94084 Beta virt. eigenvalues -- 7.02587 7.03629 7.14028 7.15377 7.15999 Beta virt. eigenvalues -- 7.20743 7.22681 7.25487 7.31390 7.36734 Beta virt. eigenvalues -- 7.44829 7.52487 7.65497 7.75599 7.91909 Beta virt. eigenvalues -- 7.93576 8.24451 8.28752 12.96717 14.22948 Beta virt. eigenvalues -- 16.51030 17.10102 17.50236 17.54382 17.87771 Beta virt. eigenvalues -- 18.27172 19.14394 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.356267 0.440735 0.022499 -0.000645 -0.053205 -0.018884 2 C 0.440735 6.832783 0.439953 0.432391 -0.259411 -0.011960 3 H 0.022499 0.439953 0.355101 -0.002628 -0.039424 -0.018614 4 H -0.000645 0.432391 -0.002628 0.383781 0.004529 -0.003472 5 C -0.053205 -0.259411 -0.039424 0.004529 5.724638 -0.136164 6 C -0.018884 -0.011960 -0.018614 -0.003472 -0.136164 6.247689 7 H -0.005013 -0.020396 -0.020223 0.000296 0.005746 0.357106 8 H -0.023040 -0.101885 -0.002719 -0.007368 -0.107147 0.381843 9 C 0.007676 -0.015648 0.004982 0.000903 0.066540 -0.010908 10 H 0.003160 0.000046 -0.000221 -0.000543 -0.032929 0.004820 11 H -0.000554 0.003499 0.003209 -0.000220 0.009860 -0.031013 12 C -0.000637 -0.018382 0.002531 -0.000322 -0.079625 -0.042352 13 H -0.000540 0.001487 0.000825 0.000053 -0.001961 -0.021411 14 H 0.000697 -0.002166 -0.000496 -0.000156 -0.012984 -0.001327 15 C 0.002209 -0.122542 -0.012661 -0.039996 -0.597285 -0.062490 16 H -0.002881 -0.036440 -0.002395 -0.000779 -0.069577 -0.009559 17 H 0.000243 0.011752 0.001835 -0.003446 -0.039903 -0.049180 18 H -0.000587 -0.032416 -0.004675 -0.012360 -0.079481 0.012234 19 O 0.002321 -0.008868 -0.003466 -0.014370 -0.572651 0.131743 20 H 0.008109 0.003900 -0.003102 0.008918 0.036941 0.003563 21 O 0.000028 0.000892 -0.000082 0.000046 0.001666 -0.007830 22 O 0.000002 0.000299 0.000015 0.000014 0.001799 0.014462 7 8 9 10 11 12 1 H -0.005013 -0.023040 0.007676 0.003160 -0.000554 -0.000637 2 C -0.020396 -0.101885 -0.015648 0.000046 0.003499 -0.018382 3 H -0.020223 -0.002719 0.004982 -0.000221 0.003209 0.002531 4 H 0.000296 -0.007368 0.000903 -0.000543 -0.000220 -0.000322 5 C 0.005746 -0.107147 0.066540 -0.032929 0.009860 -0.079625 6 C 0.357106 0.381843 -0.010908 0.004820 -0.031013 -0.042352 7 H 0.599251 -0.024058 -0.078318 0.011121 -0.073526 -0.068768 8 H -0.024058 0.543800 -0.078715 -0.021170 0.013391 -0.015938 9 C -0.078318 -0.078715 5.868513 0.378562 0.420387 -0.181334 10 H 0.011121 -0.021170 0.378562 0.623167 -0.109202 -0.105810 11 H -0.073526 0.013391 0.420387 -0.109202 0.690080 -0.054485 12 C -0.068768 -0.015938 -0.181334 -0.105810 -0.054485 6.332144 13 H -0.017691 0.006687 -0.046158 -0.094131 0.046693 0.428962 14 H 0.001967 -0.012990 0.002732 0.063751 -0.067304 0.276751 15 C 0.011326 0.045890 -0.040001 0.013856 -0.061700 -0.012571 16 H -0.000521 0.006382 0.002299 0.000032 -0.007397 0.004169 17 H -0.001045 0.001298 -0.011876 -0.007935 -0.008783 -0.001787 18 H 0.004717 0.003105 0.003045 -0.000615 0.002938 -0.000415 19 O 0.001997 0.022113 -0.003701 -0.003965 0.015065 0.014359 20 H -0.003363 -0.000097 -0.000352 0.004878 -0.001174 0.003102 21 O 0.003717 0.004152 -0.065762 -0.023207 -0.012429 0.073020 22 O 0.002388 0.001123 -0.043575 -0.000015 -0.003471 -0.101366 13 14 15 16 17 18 1 H -0.000540 0.000697 0.002209 -0.002881 0.000243 -0.000587 2 C 0.001487 -0.002166 -0.122542 -0.036440 0.011752 -0.032416 3 H 0.000825 -0.000496 -0.012661 -0.002395 0.001835 -0.004675 4 H 0.000053 -0.000156 -0.039996 -0.000779 -0.003446 -0.012360 5 C -0.001961 -0.012984 -0.597285 -0.069577 -0.039903 -0.079481 6 C -0.021411 -0.001327 -0.062490 -0.009559 -0.049180 0.012234 7 H -0.017691 0.001967 0.011326 -0.000521 -0.001045 0.004717 8 H 0.006687 -0.012990 0.045890 0.006382 0.001298 0.003105 9 C -0.046158 0.002732 -0.040001 0.002299 -0.011876 0.003045 10 H -0.094131 0.063751 0.013856 0.000032 -0.007935 -0.000615 11 H 0.046693 -0.067304 -0.061700 -0.007397 -0.008783 0.002938 12 C 0.428962 0.276751 -0.012571 0.004169 -0.001787 -0.000415 13 H 0.680978 -0.236910 -0.006911 -0.000574 -0.001048 -0.000088 14 H -0.236910 0.685332 0.010403 0.001492 0.000266 0.000053 15 C -0.006911 0.010403 6.856610 0.432880 0.398835 0.489659 16 H -0.000574 0.001492 0.432880 0.363278 0.004902 0.001820 17 H -0.001048 0.000266 0.398835 0.004902 0.421301 -0.022962 18 H -0.000088 0.000053 0.489659 0.001820 -0.022962 0.420975 19 O 0.001032 0.000915 0.047314 0.004219 0.042393 -0.008917 20 H 0.000192 -0.000100 -0.022442 0.000640 -0.007501 0.001665 21 O 0.004734 0.020953 0.000383 -0.000112 0.000188 0.000017 22 O 0.034692 0.029541 -0.000214 -0.000006 0.000074 0.000004 19 20 21 22 1 H 0.002321 0.008109 0.000028 0.000002 2 C -0.008868 0.003900 0.000892 0.000299 3 H -0.003466 -0.003102 -0.000082 0.000015 4 H -0.014370 0.008918 0.000046 0.000014 5 C -0.572651 0.036941 0.001666 0.001799 6 C 0.131743 0.003563 -0.007830 0.014462 7 H 0.001997 -0.003363 0.003717 0.002388 8 H 0.022113 -0.000097 0.004152 0.001123 9 C -0.003701 -0.000352 -0.065762 -0.043575 10 H -0.003965 0.004878 -0.023207 -0.000015 11 H 0.015065 -0.001174 -0.012429 -0.003471 12 C 0.014359 0.003102 0.073020 -0.101366 13 H 0.001032 0.000192 0.004734 0.034692 14 H 0.000915 -0.000100 0.020953 0.029541 15 C 0.047314 -0.022442 0.000383 -0.000214 16 H 0.004219 0.000640 -0.000112 -0.000006 17 H 0.042393 -0.007501 0.000188 0.000074 18 H -0.008917 0.001665 0.000017 0.000004 19 O 9.078055 0.117842 -0.001613 -0.000228 20 H 0.117842 0.714655 0.000009 0.000086 21 O -0.001613 0.000009 8.386104 -0.228002 22 O -0.000228 0.000086 -0.228002 8.672311 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000265 0.000652 0.000023 -0.000134 0.000161 -0.000129 2 C 0.000652 0.000679 0.000152 0.001954 -0.001138 -0.002463 3 H 0.000023 0.000152 -0.000138 0.000112 0.000260 -0.000296 4 H -0.000134 0.001954 0.000112 0.001983 0.000374 -0.000306 5 C 0.000161 -0.001138 0.000260 0.000374 0.010864 0.000555 6 C -0.000129 -0.002463 -0.000296 -0.000306 0.000555 0.014056 7 H -0.000355 0.001556 0.000195 0.000507 0.005171 0.006285 8 H -0.000438 -0.002113 -0.000129 -0.001124 -0.018088 -0.005028 9 C -0.000009 -0.000406 -0.000059 -0.000479 0.004353 -0.013355 10 H -0.000100 0.000773 0.000150 -0.000142 -0.003269 -0.000047 11 H 0.000109 -0.000541 -0.000192 0.000008 -0.002081 0.001564 12 C 0.000080 0.000108 -0.000046 -0.000061 0.004603 0.001656 13 H 0.000034 -0.000441 -0.000082 -0.000047 -0.000454 0.002675 14 H -0.000023 0.000284 0.000097 0.000037 0.000764 -0.006259 15 C -0.000218 0.001072 0.000144 -0.001150 -0.001133 0.000357 16 H -0.000045 0.000584 0.000027 -0.000003 0.002400 0.000127 17 H -0.000003 0.000700 0.000027 0.000404 0.004255 0.002034 18 H 0.000060 -0.002055 -0.000249 -0.001840 -0.008876 -0.001233 19 O 0.000038 0.000363 -0.000044 -0.000122 0.002005 -0.000783 20 H 0.000004 0.000314 0.000027 -0.000007 -0.000938 0.000623 21 O 0.000017 -0.000024 0.000011 -0.000004 0.000246 -0.001178 22 O -0.000004 -0.000012 -0.000002 0.000000 -0.000264 0.000902 7 8 9 10 11 12 1 H -0.000355 -0.000438 -0.000009 -0.000100 0.000109 0.000080 2 C 0.001556 -0.002113 -0.000406 0.000773 -0.000541 0.000108 3 H 0.000195 -0.000129 -0.000059 0.000150 -0.000192 -0.000046 4 H 0.000507 -0.001124 -0.000479 -0.000142 0.000008 -0.000061 5 C 0.005171 -0.018088 0.004353 -0.003269 -0.002081 0.004603 6 C 0.006285 -0.005028 -0.013355 -0.000047 0.001564 0.001656 7 H 0.001877 -0.009717 -0.000542 -0.007017 0.004157 0.003666 8 H -0.009717 0.034957 0.000220 0.009195 -0.001876 -0.006677 9 C -0.000542 0.000220 0.047364 0.003151 -0.005931 -0.023342 10 H -0.007017 0.009195 0.003151 -0.006404 0.007782 -0.004822 11 H 0.004157 -0.001876 -0.005931 0.007782 -0.002416 -0.005456 12 C 0.003666 -0.006677 -0.023342 -0.004822 -0.005456 0.003708 13 H 0.003476 -0.005596 -0.018031 0.003568 -0.004284 0.011049 14 H -0.005702 0.002993 -0.004843 -0.002690 0.006619 0.006519 15 C -0.003934 0.003183 0.002384 -0.001083 0.001991 0.000301 16 H -0.000313 0.000195 -0.000420 -0.000225 0.000217 -0.000060 17 H 0.001348 -0.001363 -0.001788 -0.000797 -0.001370 -0.000745 18 H -0.000330 0.000926 0.001961 0.000670 0.000016 0.000069 19 O 0.000348 -0.000917 0.000119 -0.000929 0.000265 0.000249 20 H -0.000246 0.000948 -0.000587 0.000327 -0.000068 -0.000108 21 O 0.000014 0.000309 0.028403 0.002856 0.000192 -0.017194 22 O -0.000114 -0.000016 -0.013026 -0.000027 0.001146 0.002929 13 14 15 16 17 18 1 H 0.000034 -0.000023 -0.000218 -0.000045 -0.000003 0.000060 2 C -0.000441 0.000284 0.001072 0.000584 0.000700 -0.002055 3 H -0.000082 0.000097 0.000144 0.000027 0.000027 -0.000249 4 H -0.000047 0.000037 -0.001150 -0.000003 0.000404 -0.001840 5 C -0.000454 0.000764 -0.001133 0.002400 0.004255 -0.008876 6 C 0.002675 -0.006259 0.000357 0.000127 0.002034 -0.001233 7 H 0.003476 -0.005702 -0.003934 -0.000313 0.001348 -0.000330 8 H -0.005596 0.002993 0.003183 0.000195 -0.001363 0.000926 9 C -0.018031 -0.004843 0.002384 -0.000420 -0.001788 0.001961 10 H 0.003568 -0.002690 -0.001083 -0.000225 -0.000797 0.000670 11 H -0.004284 0.006619 0.001991 0.000217 -0.001370 0.000016 12 C 0.011049 0.006519 0.000301 -0.000060 -0.000745 0.000069 13 H 0.037225 -0.016464 0.000573 0.000058 -0.000129 0.000089 14 H -0.016464 0.032170 -0.000589 -0.000061 0.000180 -0.000113 15 C 0.000573 -0.000589 -0.001211 -0.002104 -0.003264 0.005525 16 H 0.000058 -0.000061 -0.002104 -0.000327 0.000947 -0.000885 17 H -0.000129 0.000180 -0.003264 0.000947 0.004753 -0.005349 18 H 0.000089 -0.000113 0.005525 -0.000885 -0.005349 0.011597 19 O 0.000156 -0.000076 -0.000641 -0.000133 0.000151 0.000025 20 H -0.000021 0.000020 -0.000188 0.000006 0.000034 -0.000036 21 O -0.012707 -0.011375 -0.000019 -0.000010 0.000081 -0.000011 22 O 0.009205 0.007509 -0.000056 -0.000003 -0.000006 -0.000001 19 20 21 22 1 H 0.000038 0.000004 0.000017 -0.000004 2 C 0.000363 0.000314 -0.000024 -0.000012 3 H -0.000044 0.000027 0.000011 -0.000002 4 H -0.000122 -0.000007 -0.000004 0.000000 5 C 0.002005 -0.000938 0.000246 -0.000264 6 C -0.000783 0.000623 -0.001178 0.000902 7 H 0.000348 -0.000246 0.000014 -0.000114 8 H -0.000917 0.000948 0.000309 -0.000016 9 C 0.000119 -0.000587 0.028403 -0.013026 10 H -0.000929 0.000327 0.002856 -0.000027 11 H 0.000265 -0.000068 0.000192 0.001146 12 C 0.000249 -0.000108 -0.017194 0.002929 13 H 0.000156 -0.000021 -0.012707 0.009205 14 H -0.000076 0.000020 -0.011375 0.007509 15 C -0.000641 -0.000188 -0.000019 -0.000056 16 H -0.000133 0.000006 -0.000010 -0.000003 17 H 0.000151 0.000034 0.000081 -0.000006 18 H 0.000025 -0.000036 -0.000011 -0.000001 19 O -0.000038 -0.000065 -0.000047 0.000013 20 H -0.000065 -0.000003 -0.000022 0.000003 21 O -0.000047 -0.000022 0.445262 -0.155269 22 O 0.000013 0.000003 -0.155269 0.866806 Mulliken charges and spin densities: 1 2 1 H 0.262038 -0.000014 2 C -1.537623 -0.000004 3 H 0.279757 -0.000013 4 H 0.255375 -0.000040 5 C 2.230028 -0.000230 6 C -0.728298 -0.000242 7 H 0.313287 0.000329 8 H 0.365340 -0.000155 9 C -0.179292 0.005138 10 H 0.296349 0.000922 11 H 0.226136 -0.000147 12 C -0.451244 -0.023572 13 H 0.221088 0.009852 14 H 0.239580 0.008997 15 C -1.330551 -0.000059 16 H 0.308128 -0.000026 17 H 0.272378 0.000102 18 H 0.222284 -0.000038 19 O -0.861588 -0.000062 20 H 0.133633 0.000019 21 O -0.156875 0.279532 22 O -0.379931 0.719711 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.740453 -0.000071 5 C 2.230028 -0.000230 6 C -0.049671 -0.000069 9 C 0.343193 0.005912 12 C 0.009425 -0.004722 15 C -0.527761 -0.000020 19 O -0.727955 -0.000044 21 O -0.156875 0.279532 22 O -0.379931 0.719711 Electronic spatial extent (au): = 2022.8342 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2962 Y= -2.0459 Z= -1.0305 Tot= 4.0140 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.3121 YY= -55.6162 ZZ= -54.5759 XY= 0.9146 XZ= 0.7504 YZ= -3.4845 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.4774 YY= 5.2186 ZZ= 6.2588 XY= 0.9146 XZ= 0.7504 YZ= -3.4845 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -62.2757 YYY= 1.7816 ZZZ= 6.9391 XYY= 4.7238 XXY= -8.2414 XXZ= -3.1598 XZZ= 8.5452 YZZ= -6.3601 YYZ= 3.4960 XYZ= 4.9019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2372.8175 YYYY= -275.6771 ZZZZ= -190.0907 XXXY= -6.1911 XXXZ= -10.5621 YYYX= 1.4999 YYYZ= -3.1481 ZZZX= -14.3777 ZZZY= -8.5054 XXYY= -392.2456 XXZZ= -369.6541 YYZZ= -79.9447 XXYZ= -16.4178 YYXZ= -4.7922 ZZXY= 12.7379 N-N= 4.721429784887D+02 E-N=-2.024079137655D+03 KE= 4.590203928163D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.00142 0.00051 0.00047 2 C(13) -0.00006 -0.06346 -0.02264 -0.02117 3 H(1) 0.00000 0.00235 0.00084 0.00078 4 H(1) -0.00001 -0.04551 -0.01624 -0.01518 5 C(13) -0.00014 -0.15644 -0.05582 -0.05218 6 C(13) -0.00077 -0.87000 -0.31044 -0.29020 7 H(1) 0.00009 0.41313 0.14741 0.13780 8 H(1) 0.00006 0.27491 0.09809 0.09170 9 C(13) -0.00104 -1.17046 -0.41765 -0.39042 10 H(1) -0.00008 -0.33533 -0.11965 -0.11185 11 H(1) -0.00008 -0.34566 -0.12334 -0.11530 12 C(13) -0.01029 -11.56429 -4.12643 -3.85743 13 H(1) 0.00465 20.77689 7.41371 6.93042 14 H(1) 0.00456 20.38074 7.27235 6.79828 15 C(13) 0.00001 0.00572 0.00204 0.00191 16 H(1) 0.00000 -0.00268 -0.00096 -0.00089 17 H(1) 0.00000 -0.00105 -0.00038 -0.00035 18 H(1) 0.00000 -0.01073 -0.00383 -0.00358 19 O(17) -0.00001 0.00482 0.00172 0.00161 20 H(1) 0.00000 -0.00035 -0.00013 -0.00012 21 O(17) 0.03944 -23.91119 -8.53211 -7.97591 22 O(17) 0.03807 -23.07831 -8.23491 -7.69810 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000745 -0.000324 -0.000421 2 Atom 0.000799 -0.000406 -0.000393 3 Atom 0.000719 -0.000361 -0.000358 4 Atom 0.000596 -0.000297 -0.000299 5 Atom 0.001280 -0.000648 -0.000632 6 Atom 0.002220 -0.001390 -0.000830 7 Atom 0.002252 -0.001194 -0.001059 8 Atom 0.002403 -0.000924 -0.001479 9 Atom 0.008141 -0.004875 -0.003266 10 Atom 0.007007 -0.003932 -0.003075 11 Atom 0.006921 -0.003340 -0.003582 12 Atom 0.013473 -0.002293 -0.011180 13 Atom 0.006576 0.002723 -0.009299 14 Atom 0.005855 -0.003140 -0.002715 15 Atom 0.001179 -0.000566 -0.000613 16 Atom 0.001009 -0.000557 -0.000451 17 Atom 0.001368 -0.000546 -0.000822 18 Atom 0.000740 -0.000348 -0.000392 19 Atom 0.001196 -0.000667 -0.000529 20 Atom 0.001078 -0.000607 -0.000470 21 Atom -0.798685 -0.598073 1.396757 22 Atom -1.533404 -1.116976 2.650380 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000355 -0.000018 -0.000002 2 Atom 0.000149 0.000061 0.000001 3 Atom 0.000213 0.000235 0.000040 4 Atom 0.000082 0.000015 -0.000002 5 Atom 0.000219 0.000148 -0.000032 6 Atom 0.000147 0.000115 -0.000263 7 Atom 0.000842 0.001155 0.000283 8 Atom 0.001484 -0.000090 -0.000023 9 Atom 0.000811 0.000473 -0.000555 10 Atom -0.001443 -0.003306 0.000335 11 Atom -0.003423 0.002541 -0.000784 12 Atom 0.009830 0.003646 0.003205 13 Atom 0.012281 -0.003392 -0.002190 14 Atom 0.008019 0.010178 0.006710 15 Atom -0.000369 0.000230 -0.000045 16 Atom -0.000307 0.000506 -0.000089 17 Atom -0.000839 0.000172 -0.000066 18 Atom -0.000259 0.000086 -0.000019 19 Atom -0.000065 -0.000482 0.000059 20 Atom 0.000187 -0.000546 -0.000062 21 Atom 0.061422 -0.038395 -0.672251 22 Atom 0.041401 -0.096764 -1.275258 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0004 -0.231 -0.082 -0.077 -0.2828 0.9264 -0.2486 1 H(1) Bbb -0.0004 -0.224 -0.080 -0.075 -0.0589 0.2419 0.9685 Bcc 0.0009 0.455 0.162 0.152 0.9574 0.2885 -0.0139 Baa -0.0004 -0.057 -0.020 -0.019 -0.1287 0.9666 0.2215 2 C(13) Bbb -0.0004 -0.053 -0.019 -0.018 -0.0218 -0.2260 0.9739 Bcc 0.0008 0.110 0.039 0.037 0.9914 0.1205 0.0502 Baa -0.0004 -0.218 -0.078 -0.073 -0.2622 0.4502 0.8535 3 H(1) Bbb -0.0004 -0.213 -0.076 -0.071 -0.0652 0.8742 -0.4811 Bcc 0.0008 0.431 0.154 0.144 0.9628 0.1818 0.1999 Baa -0.0003 -0.163 -0.058 -0.054 -0.0899 0.9089 0.4073 4 H(1) Bbb -0.0003 -0.159 -0.057 -0.053 0.0217 -0.4071 0.9131 Bcc 0.0006 0.322 0.115 0.107 0.9957 0.0910 0.0169 Baa -0.0007 -0.095 -0.034 -0.032 -0.1316 0.7966 0.5900 5 C(13) Bbb -0.0006 -0.081 -0.029 -0.027 0.0061 -0.5945 0.8041 Bcc 0.0013 0.177 0.063 0.059 0.9913 0.1095 0.0734 Baa -0.0015 -0.202 -0.072 -0.067 -0.0480 0.9274 0.3709 6 C(13) Bbb -0.0007 -0.097 -0.035 -0.033 -0.0176 -0.3720 0.9280 Bcc 0.0022 0.299 0.107 0.100 0.9987 0.0380 0.0342 Baa -0.0014 -0.763 -0.272 -0.254 -0.1910 -0.3967 0.8979 7 H(1) Bbb -0.0014 -0.738 -0.263 -0.246 -0.3108 0.8921 0.3280 Bcc 0.0028 1.500 0.535 0.500 0.9311 0.2164 0.2936 Baa -0.0015 -0.799 -0.285 -0.266 -0.3058 0.7698 -0.5603 8 H(1) Bbb -0.0015 -0.786 -0.281 -0.262 -0.1836 0.5298 0.8280 Bcc 0.0030 1.585 0.566 0.529 0.9342 0.3561 -0.0207 Baa -0.0051 -0.686 -0.245 -0.229 -0.0690 0.9503 0.3035 9 C(13) Bbb -0.0031 -0.416 -0.148 -0.139 -0.0180 -0.3053 0.9521 Bcc 0.0082 1.101 0.393 0.367 0.9975 0.0602 0.0382 Baa -0.0042 -2.232 -0.796 -0.744 0.2654 0.7893 0.5537 10 H(1) Bbb -0.0040 -2.131 -0.760 -0.711 0.1564 -0.6019 0.7831 Bcc 0.0082 4.362 1.556 1.455 0.9514 -0.1212 -0.2832 Baa -0.0044 -2.335 -0.833 -0.779 0.2772 0.9590 0.0589 11 H(1) Bbb -0.0042 -2.222 -0.793 -0.741 -0.2222 0.0044 0.9750 Bcc 0.0085 4.557 1.626 1.520 0.9348 -0.2834 0.2143 Baa -0.0122 -1.641 -0.585 -0.547 -0.0286 -0.2812 0.9592 12 C(13) Bbb -0.0067 -0.898 -0.320 -0.299 -0.4600 0.8556 0.2371 Bcc 0.0189 2.539 0.906 0.847 0.8874 0.4345 0.1538 Baa -0.0100 -5.347 -1.908 -1.783 0.2591 -0.0843 0.9622 13 H(1) Bbb -0.0077 -4.084 -1.457 -1.362 -0.6040 0.7632 0.2295 Bcc 0.0177 9.430 3.365 3.146 0.7537 0.6406 -0.1468 Baa -0.0101 -5.380 -1.920 -1.795 -0.3040 -0.4569 0.8360 14 H(1) Bbb -0.0077 -4.110 -1.467 -1.371 -0.6059 0.7699 0.2005 Bcc 0.0178 9.490 3.386 3.166 0.7352 0.4455 0.5108 Baa -0.0006 -0.086 -0.031 -0.029 -0.2140 -0.5570 0.8025 15 C(13) Bbb -0.0006 -0.086 -0.031 -0.029 0.0901 0.8068 0.5840 Bcc 0.0013 0.172 0.061 0.057 0.9727 -0.1972 0.1224 Baa -0.0006 -0.330 -0.118 -0.110 0.3090 0.8061 -0.5046 16 H(1) Bbb -0.0006 -0.323 -0.115 -0.108 -0.1469 0.5647 0.8121 Bcc 0.0012 0.653 0.233 0.218 0.9396 -0.1768 0.2930 Baa -0.0009 -0.460 -0.164 -0.153 0.3484 0.9362 0.0468 17 H(1) Bbb -0.0008 -0.446 -0.159 -0.149 -0.0846 -0.0184 0.9962 Bcc 0.0017 0.905 0.323 0.302 0.9335 -0.3511 0.0728 Baa -0.0004 -0.217 -0.077 -0.072 0.2235 0.9738 -0.0412 18 H(1) Bbb -0.0004 -0.213 -0.076 -0.071 -0.0621 0.0564 0.9965 Bcc 0.0008 0.430 0.153 0.143 0.9727 -0.2201 0.0730 Baa -0.0007 0.051 0.018 0.017 -0.1310 0.7726 -0.6212 19 O(17) Bbb -0.0006 0.045 0.016 0.015 0.2195 0.6337 0.7418 Bcc 0.0013 -0.096 -0.034 -0.032 0.9668 -0.0392 -0.2526 Baa -0.0006 -0.343 -0.123 -0.115 0.2853 0.1405 0.9481 20 H(1) Bbb -0.0006 -0.335 -0.119 -0.112 -0.1412 0.9846 -0.1034 Bcc 0.0013 0.678 0.242 0.226 0.9480 0.1044 -0.3007 Baa -0.8492 61.451 21.927 20.498 0.6936 -0.6932 -0.1956 21 O(17) Bbb -0.7542 54.570 19.472 18.203 0.7200 0.6587 0.2187 Bcc 1.6034 -116.021 -41.399 -38.700 -0.0228 -0.2926 0.9560 Baa -1.5398 111.416 39.756 37.164 0.9426 -0.3250 -0.0771 22 O(17) Bbb -1.5041 108.835 38.835 36.303 0.3332 0.8991 0.2838 Bcc 3.0439 -220.251 -78.591 -73.468 -0.0229 -0.2932 0.9558 --------------------------------------------------------------------------------- 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 0.000116036 0.002964584 -0.001214343 2 6 0.001235449 0.000878452 0.000109784 3 1 0.000531869 0.001055538 0.002972806 4 1 0.003022399 -0.000706719 -0.000632987 5 6 0.000429473 0.000847712 0.004660800 6 6 -0.000323167 0.000919419 0.000309808 7 1 -0.000152592 0.001115263 0.002991109 8 1 -0.000316439 0.002905624 -0.001245562 9 6 -0.000596583 -0.000928347 -0.000455907 10 1 0.000154031 -0.001251447 -0.002924556 11 1 -0.000351604 -0.002742691 0.001593533 12 6 0.004462448 0.003681772 0.001302981 13 1 -0.000832975 0.002375597 -0.001699134 14 1 -0.000994408 0.001059910 0.002653780 15 6 0.000378797 -0.001829983 0.000523901 16 1 -0.000101258 -0.000194943 0.003068087 17 1 -0.001469040 -0.002312291 -0.000637745 18 1 0.002695061 -0.001404650 -0.000481723 19 8 0.000109689 -0.008540555 -0.003833911 20 1 0.000494660 0.006903611 -0.005421484 21 8 0.010980421 -0.012592221 -0.003583223 22 8 -0.019472270 0.007796366 0.001943986 ------------------------------------------------------------------- Cartesian Forces: Max 0.019472270 RMS 0.004051558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021008615 RMS 0.003136676 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 0.00292 0.00295 0.00355 0.00503 Eigenvalues --- 0.00841 0.01127 0.03223 0.03719 0.04296 Eigenvalues --- 0.04703 0.04900 0.05338 0.05410 0.05470 Eigenvalues --- 0.05526 0.05548 0.05666 0.05936 0.06483 Eigenvalues --- 0.08091 0.08692 0.11359 0.12013 0.12471 Eigenvalues --- 0.13548 0.15920 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16651 Eigenvalues --- 0.21897 0.21943 0.21971 0.25000 0.27757 Eigenvalues --- 0.28894 0.28910 0.29323 0.30381 0.33642 Eigenvalues --- 0.33857 0.33956 0.34184 0.34205 0.34240 Eigenvalues --- 0.34246 0.34282 0.34291 0.34333 0.34379 Eigenvalues --- 0.34488 0.36433 0.39216 0.53964 0.61208 RFO step: Lambda=-2.69002640D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02842926 RMS(Int)= 0.00009689 Iteration 2 RMS(Cart)= 0.00014516 RMS(Int)= 0.00000698 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000698 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07405 -0.00314 0.00000 -0.00918 -0.00918 2.06487 R2 2.06986 -0.00312 0.00000 -0.00906 -0.00906 2.06080 R3 2.06772 -0.00312 0.00000 -0.00903 -0.00903 2.05869 R4 2.90225 -0.00656 0.00000 -0.02249 -0.02249 2.87975 R5 2.92672 -0.00776 0.00000 -0.02769 -0.02769 2.89904 R6 2.89335 -0.00639 0.00000 -0.02158 -0.02158 2.87176 R7 2.72633 -0.00941 0.00000 -0.02383 -0.02383 2.70250 R8 2.07572 -0.00317 0.00000 -0.00930 -0.00930 2.06642 R9 2.07939 -0.00315 0.00000 -0.00930 -0.00930 2.07009 R10 2.90190 -0.00698 0.00000 -0.02393 -0.02393 2.87797 R11 2.06927 -0.00317 0.00000 -0.00920 -0.00920 2.06007 R12 2.07021 -0.00316 0.00000 -0.00917 -0.00917 2.06104 R13 2.87210 -0.00626 0.00000 -0.02043 -0.02043 2.85167 R14 2.06842 -0.00298 0.00000 -0.00862 -0.00862 2.05980 R15 2.06856 -0.00296 0.00000 -0.00858 -0.00858 2.05999 R16 2.76710 -0.00971 0.00000 -0.02646 -0.02646 2.74064 R17 2.06918 -0.00303 0.00000 -0.00878 -0.00878 2.06040 R18 2.06515 -0.00275 0.00000 -0.00792 -0.00792 2.05723 R19 2.06696 -0.00305 0.00000 -0.00880 -0.00880 2.05816 R20 1.82764 -0.00872 0.00000 -0.01609 -0.01609 1.81156 R21 2.49997 -0.02101 0.00000 -0.03417 -0.03417 2.46579 A1 1.87761 0.00071 0.00000 0.00418 0.00417 1.88178 A2 1.89041 0.00060 0.00000 0.00394 0.00393 1.89434 A3 1.93734 -0.00065 0.00000 -0.00395 -0.00396 1.93338 A4 1.89230 0.00061 0.00000 0.00369 0.00369 1.89599 A5 1.94191 -0.00073 0.00000 -0.00462 -0.00462 1.93729 A6 1.92258 -0.00045 0.00000 -0.00270 -0.00271 1.91987 A7 1.91316 0.00000 0.00000 -0.00234 -0.00235 1.91081 A8 1.92932 0.00023 0.00000 0.00071 0.00068 1.93000 A9 1.91204 -0.00004 0.00000 0.00257 0.00256 1.91460 A10 1.96018 -0.00058 0.00000 -0.00600 -0.00600 1.95419 A11 1.91542 0.00008 0.00000 0.00076 0.00078 1.91619 A12 1.83199 0.00034 0.00000 0.00478 0.00478 1.83677 A13 1.89591 0.00064 0.00000 0.00086 0.00084 1.89675 A14 1.87736 0.00055 0.00000 0.00189 0.00189 1.87925 A15 2.00754 -0.00218 0.00000 -0.01159 -0.01160 1.99594 A16 1.85170 -0.00012 0.00000 0.00569 0.00568 1.85738 A17 1.91776 0.00054 0.00000 0.00071 0.00068 1.91843 A18 1.90690 0.00072 0.00000 0.00382 0.00382 1.91071 A19 1.91255 0.00041 0.00000 0.00057 0.00056 1.91311 A20 1.92821 0.00017 0.00000 -0.00100 -0.00099 1.92722 A21 1.93972 -0.00155 0.00000 -0.00825 -0.00826 1.93147 A22 1.87190 -0.00009 0.00000 0.00388 0.00387 1.87576 A23 1.91402 0.00042 0.00000 0.00141 0.00140 1.91541 A24 1.89613 0.00069 0.00000 0.00388 0.00386 1.89999 A25 1.96807 -0.00037 0.00000 -0.00392 -0.00392 1.96415 A26 1.96985 -0.00036 0.00000 -0.00361 -0.00361 1.96624 A27 1.87856 -0.00056 0.00000 -0.00250 -0.00250 1.87606 A28 1.90661 0.00032 0.00000 0.00268 0.00266 1.90927 A29 1.86802 0.00051 0.00000 0.00373 0.00372 1.87174 A30 1.86693 0.00055 0.00000 0.00439 0.00438 1.87131 A31 1.93423 -0.00058 0.00000 -0.00407 -0.00407 1.93015 A32 1.93645 -0.00060 0.00000 -0.00374 -0.00374 1.93270 A33 1.91806 -0.00029 0.00000 -0.00127 -0.00127 1.91679 A34 1.89734 0.00051 0.00000 0.00215 0.00213 1.89948 A35 1.89526 0.00046 0.00000 0.00295 0.00295 1.89821 A36 1.88120 0.00056 0.00000 0.00437 0.00437 1.88557 A37 1.90147 -0.00197 0.00000 -0.01214 -0.01214 1.88933 A38 1.94916 -0.00384 0.00000 -0.01521 -0.01521 1.93395 D1 0.99529 0.00019 0.00000 0.00140 0.00140 0.99670 D2 -3.11797 -0.00040 0.00000 -0.00736 -0.00736 -3.12533 D3 -1.10741 0.00012 0.00000 0.00032 0.00032 -1.10709 D4 -1.09511 0.00021 0.00000 0.00184 0.00184 -1.09327 D5 1.07482 -0.00037 0.00000 -0.00692 -0.00692 1.06789 D6 3.08538 0.00015 0.00000 0.00076 0.00076 3.08613 D7 3.08901 0.00022 0.00000 0.00201 0.00201 3.09102 D8 -1.02424 -0.00036 0.00000 -0.00676 -0.00676 -1.03100 D9 0.98631 0.00016 0.00000 0.00092 0.00092 0.98724 D10 1.00208 0.00014 0.00000 -0.01566 -0.01566 0.98642 D11 -0.99507 -0.00032 0.00000 -0.02371 -0.02370 -1.01876 D12 -3.12392 -0.00021 0.00000 -0.02234 -0.02233 3.13694 D13 -1.14976 0.00026 0.00000 -0.01070 -0.01071 -1.16047 D14 3.13628 -0.00021 0.00000 -0.01875 -0.01875 3.11753 D15 1.00743 -0.00009 0.00000 -0.01738 -0.01738 0.99005 D16 3.10273 0.00014 0.00000 -0.01348 -0.01349 3.08924 D17 1.10558 -0.00032 0.00000 -0.02153 -0.02153 1.08405 D18 -1.02327 -0.00021 0.00000 -0.02016 -0.02016 -1.04343 D19 -1.15439 0.00010 0.00000 0.00113 0.00113 -1.15326 D20 3.01921 0.00025 0.00000 0.00366 0.00366 3.02287 D21 0.94045 0.00012 0.00000 0.00139 0.00139 0.94184 D22 0.98837 -0.00015 0.00000 -0.00564 -0.00563 0.98273 D23 -1.12122 0.00000 0.00000 -0.00311 -0.00310 -1.12432 D24 3.08321 -0.00013 0.00000 -0.00538 -0.00537 3.07783 D25 3.06860 -0.00016 0.00000 -0.00497 -0.00497 3.06363 D26 0.95901 -0.00001 0.00000 -0.00243 -0.00244 0.95657 D27 -1.11975 -0.00014 0.00000 -0.00471 -0.00471 -1.12446 D28 0.88229 -0.00004 0.00000 0.00536 0.00536 0.88765 D29 -1.21903 -0.00006 0.00000 0.00617 0.00617 -1.21287 D30 2.95416 0.00040 0.00000 0.01011 0.01011 2.96427 D31 0.88562 0.00015 0.00000 -0.00069 -0.00070 0.88493 D32 -1.17316 -0.00009 0.00000 -0.00518 -0.00518 -1.17834 D33 3.00382 -0.00005 0.00000 -0.00392 -0.00393 2.99990 D34 3.03118 -0.00018 0.00000 -0.00748 -0.00748 3.02369 D35 0.97239 -0.00042 0.00000 -0.01198 -0.01197 0.96042 D36 -1.13381 -0.00038 0.00000 -0.01072 -0.01072 -1.14452 D37 -1.22719 0.00039 0.00000 0.00196 0.00196 -1.22523 D38 2.99721 0.00015 0.00000 -0.00253 -0.00252 2.99469 D39 0.89101 0.00019 0.00000 -0.00127 -0.00127 0.88974 D40 -1.10893 0.00004 0.00000 0.00186 0.00186 -1.10708 D41 1.06201 -0.00011 0.00000 -0.00054 -0.00054 1.06147 D42 3.11798 -0.00001 0.00000 0.00116 0.00116 3.11914 D43 1.00841 -0.00017 0.00000 -0.00187 -0.00188 1.00653 D44 -3.10383 -0.00032 0.00000 -0.00427 -0.00427 -3.10811 D45 -1.04787 -0.00022 0.00000 -0.00258 -0.00258 -1.05045 D46 3.04924 0.00035 0.00000 0.00579 0.00579 3.05503 D47 -1.06300 0.00020 0.00000 0.00339 0.00340 -1.05960 D48 0.99297 0.00030 0.00000 0.00508 0.00509 0.99806 D49 -3.13096 -0.00003 0.00000 -0.00176 -0.00176 -3.13272 D50 1.03229 0.00044 0.00000 0.00218 0.00220 1.03448 D51 -1.00952 -0.00046 0.00000 -0.00497 -0.00498 -1.01449 Item Value Threshold Converged? Maximum Force 0.021009 0.000450 NO RMS Force 0.003137 0.000300 NO Maximum Displacement 0.123107 0.001800 NO RMS Displacement 0.028394 0.001200 NO Predicted change in Energy=-1.360395D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.845287 -1.945877 0.162976 2 6 0 -2.987818 -0.992637 -0.351784 3 1 0 -2.990564 -1.189738 -1.424348 4 1 0 -3.959382 -0.588541 -0.069665 5 6 0 -1.885880 -0.007722 0.019623 6 6 0 -0.519250 -0.618495 -0.316165 7 1 0 -0.506298 -0.886143 -1.376328 8 1 0 -0.428451 -1.557106 0.241296 9 6 0 0.666943 0.280514 0.006518 10 1 0 0.584435 0.641213 1.031945 11 1 0 0.672435 1.152888 -0.648051 12 6 0 1.965507 -0.468223 -0.167609 13 1 0 2.060702 -1.305831 0.523371 14 1 0 2.112497 -0.822308 -1.188065 15 6 0 -2.101053 1.323672 -0.680730 16 1 0 -1.987400 1.212299 -1.759373 17 1 0 -1.386890 2.065198 -0.326835 18 1 0 -3.103554 1.693817 -0.470524 19 8 0 -1.954097 0.287401 1.417276 20 1 0 -1.983605 -0.541439 1.898040 21 8 0 3.044144 0.455798 0.125742 22 8 0 4.203782 -0.125324 -0.016214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092684 0.000000 3 H 1.764213 1.090528 0.000000 4 H 1.771352 1.089413 1.770653 0.000000 5 C 2.167362 1.523900 2.168535 2.155165 0.000000 6 C 2.720656 2.497014 2.767993 3.449082 1.534104 7 H 2.993888 2.686815 2.503209 3.704015 2.150244 8 H 2.449158 2.687141 3.077947 3.674546 2.138651 9 C 4.161377 3.886717 4.193612 4.707859 2.569076 10 H 4.383051 4.164752 4.708119 4.834471 2.747429 11 H 4.757570 4.253058 4.416797 4.982051 2.887521 12 C 5.043460 4.984411 5.163586 5.926919 3.883336 13 H 4.960673 5.133375 5.415015 6.091601 4.185016 14 H 5.259975 5.171227 5.121725 6.178444 4.255476 15 C 3.457697 2.501968 2.767928 2.735570 1.519671 16 H 3.795454 2.800695 2.624569 3.160198 2.159533 17 H 4.295994 3.451659 3.790899 3.704887 2.160098 18 H 3.703431 2.691567 3.039315 2.470281 2.149002 19 O 2.712014 2.415916 3.366160 2.645645 1.430100 20 H 2.392778 2.504741 3.531645 2.788866 1.955212 21 O 6.360411 6.221781 6.444244 7.083657 4.952903 22 O 7.282575 7.251478 7.407728 8.176470 6.090902 6 7 8 9 10 6 C 0.000000 7 H 1.093503 0.000000 8 H 1.095445 1.752986 0.000000 9 C 1.522956 2.156350 2.152175 0.000000 10 H 2.149974 3.053243 2.546306 1.090143 0.000000 11 H 2.160569 2.465248 3.057279 1.090655 1.758392 12 C 2.493726 2.783070 2.661561 1.509038 2.139424 13 H 2.798822 3.220945 2.517656 2.173981 2.495795 14 H 2.779899 2.626329 3.006562 2.175517 3.066808 15 C 2.531209 2.812540 3.456387 3.036822 3.257430 16 H 2.755017 2.596892 3.755344 3.321465 3.838220 17 H 2.820483 3.253812 3.789785 2.741250 2.785703 18 H 3.471202 3.771262 4.269821 4.054830 4.119060 19 O 2.425748 3.358207 2.666970 2.976598 2.591874 20 H 2.655744 3.608704 2.488952 3.358402 2.956961 21 O 3.747955 4.081992 4.015477 2.386635 2.627879 22 O 4.758173 4.961210 4.855295 3.560119 3.845241 11 12 13 14 15 11 H 0.000000 12 C 2.128582 0.000000 13 H 3.056929 1.090001 0.000000 14 H 2.503357 1.090098 1.779183 0.000000 15 C 2.778933 4.473376 5.067973 4.755694 0.000000 16 H 2.883277 4.580758 5.285739 4.612502 1.090318 17 H 2.275150 4.205014 4.896180 4.617913 1.088638 18 H 3.818666 5.519199 6.054359 5.835490 1.089129 19 O 3.451567 4.294895 4.410903 4.955446 2.344586 20 H 4.050663 4.457326 4.339405 5.136242 3.184726 21 O 2.590308 1.450285 2.056356 2.056116 5.279835 22 O 3.808340 2.269443 2.505501 2.496496 6.503238 16 17 18 19 20 16 H 0.000000 17 H 1.772065 0.000000 18 H 1.771663 1.762245 0.000000 19 O 3.308723 2.554254 2.619743 0.000000 20 H 4.056141 3.478606 3.443944 0.958634 0.000000 21 O 5.426084 4.735933 6.299399 5.165155 5.423448 22 O 6.569518 6.012527 7.544059 6.335985 6.490091 21 22 21 O 0.000000 22 O 1.304842 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 -2.842266 -1.940101 0.142303 2 6 0 -2.981411 -0.982268 -0.364799 3 1 0 -2.982239 -1.170413 -1.438974 4 1 0 -3.952647 -0.578238 -0.081459 5 6 0 -1.877989 -0.003096 0.017235 6 6 0 -0.512056 -0.614285 -0.320627 7 1 0 -0.497379 -0.873115 -1.382955 8 1 0 -0.424702 -1.557723 0.229184 9 6 0 0.675527 0.279190 0.012155 10 1 0 0.591590 0.631523 1.040370 11 1 0 0.684523 1.156975 -0.635101 12 6 0 1.972711 -0.471143 -0.165353 13 1 0 2.064402 -1.314705 0.518824 14 1 0 2.121134 -0.817057 -1.188402 15 6 0 -2.088477 1.334595 -0.672459 16 1 0 -1.972690 1.231950 -1.751741 17 1 0 -1.373360 2.071452 -0.310820 18 1 0 -3.090569 1.705350 -0.461381 19 8 0 -1.948616 0.280525 1.417148 20 1 0 -1.981141 -0.552222 1.890915 21 8 0 3.052863 0.447842 0.138070 22 8 0 4.211443 -0.134821 -0.006177 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1095032 0.5835676 0.5747733 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 476.7626118549 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 = 476.7483844468 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.60D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r012-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.004961 0.000388 0.000670 Ang= -0.58 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) = -462.045314525 A.U. after 15 cycles NFock= 15 Conv=0.84D-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 -0.000112872 -0.000111277 -0.000050938 2 6 -0.000761841 -0.000082916 -0.000302499 3 1 -0.000130774 -0.000071954 0.000096666 4 1 -0.000187212 -0.000238658 -0.000039969 5 6 -0.000295132 0.000700860 0.001840930 6 6 0.000100109 0.000455494 -0.000384952 7 1 0.000130979 -0.000227588 0.000075560 8 1 0.000144862 -0.000127841 -0.000092477 9 6 -0.000161980 -0.001248073 -0.000399475 10 1 0.000003729 0.000149395 0.000027280 11 1 0.000129784 -0.000137165 0.000037491 12 6 0.001071171 0.003920940 0.001220145 13 1 -0.000173276 -0.000242300 -0.000049271 14 1 -0.000152881 -0.000223433 -0.000108637 15 6 -0.000230432 0.000422089 -0.000556798 16 1 -0.000020252 0.000231132 -0.000050582 17 1 -0.000371558 0.000154490 -0.000109799 18 1 0.000014533 0.000198905 -0.000175018 19 8 -0.000231945 -0.001380315 -0.000885863 20 1 0.000078568 0.000487906 0.000651050 21 8 0.003044527 -0.005647296 -0.001600989 22 8 -0.001888106 0.003017605 0.000858149 ------------------------------------------------------------------- Cartesian Forces: Max 0.005647296 RMS 0.001145880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004741343 RMS 0.000751263 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= -1.27D-03 DEPred=-1.36D-03 R= 9.36D-01 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 5.0454D-01 3.2094D-01 Trust test= 9.36D-01 RLast= 1.07D-01 DXMaxT set to 3.21D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00292 0.00294 0.00354 0.00503 Eigenvalues --- 0.00841 0.01126 0.03297 0.03771 0.04339 Eigenvalues --- 0.04749 0.04926 0.05363 0.05441 0.05515 Eigenvalues --- 0.05571 0.05583 0.05687 0.05928 0.06448 Eigenvalues --- 0.08009 0.08572 0.11310 0.11949 0.12384 Eigenvalues --- 0.13534 0.15912 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16216 0.16600 Eigenvalues --- 0.21773 0.21913 0.22137 0.24728 0.28083 Eigenvalues --- 0.28901 0.29179 0.30051 0.32121 0.33686 Eigenvalues --- 0.33886 0.34001 0.34184 0.34206 0.34243 Eigenvalues --- 0.34260 0.34287 0.34320 0.34366 0.34463 Eigenvalues --- 0.35518 0.36624 0.39266 0.53473 0.57074 RFO step: Lambda=-2.32595466D-04 EMin= 2.31228073D-03 Quartic linear search produced a step of -0.06123. Iteration 1 RMS(Cart)= 0.01611581 RMS(Int)= 0.00011651 Iteration 2 RMS(Cart)= 0.00015726 RMS(Int)= 0.00000532 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000532 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06487 0.00006 0.00056 -0.00120 -0.00063 2.06424 R2 2.06080 -0.00008 0.00055 -0.00156 -0.00101 2.05979 R3 2.05869 0.00007 0.00055 -0.00115 -0.00059 2.05810 R4 2.87975 0.00126 0.00138 0.00076 0.00214 2.88189 R5 2.89904 0.00222 0.00170 0.00340 0.00509 2.90413 R6 2.87176 0.00138 0.00132 0.00122 0.00254 2.87430 R7 2.70250 -0.00041 0.00146 -0.00449 -0.00303 2.69947 R8 2.06642 -0.00002 0.00057 -0.00142 -0.00085 2.06557 R9 2.07009 0.00007 0.00057 -0.00117 -0.00060 2.06949 R10 2.87797 0.00121 0.00147 0.00038 0.00185 2.87982 R11 2.06007 0.00007 0.00056 -0.00115 -0.00059 2.05948 R12 2.06104 -0.00013 0.00056 -0.00172 -0.00116 2.05988 R13 2.85167 0.00119 0.00125 0.00066 0.00191 2.85357 R14 2.05980 0.00014 0.00053 -0.00089 -0.00036 2.05944 R15 2.05999 0.00015 0.00053 -0.00085 -0.00032 2.05967 R16 2.74064 -0.00097 0.00162 -0.00639 -0.00477 2.73587 R17 2.06040 0.00002 0.00054 -0.00123 -0.00069 2.05971 R18 2.05723 -0.00017 0.00048 -0.00164 -0.00116 2.05607 R19 2.05816 0.00002 0.00054 -0.00124 -0.00071 2.05745 R20 1.81156 -0.00010 0.00098 -0.00253 -0.00155 1.81001 R21 2.46579 -0.00311 0.00209 -0.00979 -0.00770 2.45810 A1 1.88178 -0.00016 -0.00026 -0.00057 -0.00083 1.88095 A2 1.89434 -0.00024 -0.00024 -0.00080 -0.00104 1.89329 A3 1.93338 0.00011 0.00024 -0.00006 0.00019 1.93357 A4 1.89599 -0.00022 -0.00023 -0.00051 -0.00074 1.89525 A5 1.93729 0.00013 0.00028 0.00002 0.00031 1.93760 A6 1.91987 0.00036 0.00017 0.00184 0.00201 1.92188 A7 1.91081 0.00009 0.00014 -0.00082 -0.00067 1.91014 A8 1.93000 -0.00044 -0.00004 -0.00356 -0.00360 1.92640 A9 1.91460 -0.00006 -0.00016 -0.00126 -0.00141 1.91320 A10 1.95419 0.00028 0.00037 0.00159 0.00195 1.95614 A11 1.91619 -0.00009 -0.00005 0.00101 0.00096 1.91715 A12 1.83677 0.00021 -0.00029 0.00313 0.00283 1.83961 A13 1.89675 -0.00041 -0.00005 0.00108 0.00102 1.89776 A14 1.87925 -0.00056 -0.00012 -0.00239 -0.00250 1.87675 A15 1.99594 0.00189 0.00071 0.00759 0.00830 2.00424 A16 1.85738 0.00018 -0.00035 -0.00273 -0.00308 1.85430 A17 1.91843 -0.00058 -0.00004 -0.00094 -0.00100 1.91743 A18 1.91071 -0.00062 -0.00023 -0.00334 -0.00357 1.90714 A19 1.91311 -0.00024 -0.00003 -0.00030 -0.00033 1.91278 A20 1.92722 -0.00023 0.00006 -0.00072 -0.00066 1.92656 A21 1.93147 0.00094 0.00051 0.00330 0.00380 1.93527 A22 1.87576 0.00013 -0.00024 -0.00047 -0.00071 1.87505 A23 1.91541 -0.00030 -0.00009 -0.00092 -0.00100 1.91441 A24 1.89999 -0.00034 -0.00024 -0.00102 -0.00126 1.89873 A25 1.96415 -0.00057 0.00024 -0.00389 -0.00367 1.96048 A26 1.96624 -0.00054 0.00022 -0.00356 -0.00336 1.96288 A27 1.87606 0.00220 0.00015 0.01046 0.01061 1.88667 A28 1.90927 0.00016 -0.00016 -0.00293 -0.00311 1.90615 A29 1.87174 -0.00060 -0.00023 0.00031 0.00009 1.87183 A30 1.87131 -0.00062 -0.00027 0.00030 0.00003 1.87135 A31 1.93015 0.00023 0.00025 0.00089 0.00114 1.93129 A32 1.93270 0.00036 0.00023 0.00165 0.00188 1.93458 A33 1.91679 0.00023 0.00008 0.00087 0.00095 1.91774 A34 1.89948 -0.00024 -0.00013 -0.00056 -0.00070 1.89878 A35 1.89821 -0.00026 -0.00018 -0.00127 -0.00145 1.89676 A36 1.88557 -0.00034 -0.00027 -0.00170 -0.00197 1.88360 A37 1.88933 0.00146 0.00074 0.00672 0.00746 1.89679 A38 1.93395 0.00474 0.00093 0.01552 0.01646 1.95040 D1 0.99670 -0.00010 -0.00009 -0.00561 -0.00570 0.99099 D2 -3.12533 0.00002 0.00045 -0.00658 -0.00613 -3.13145 D3 -1.10709 -0.00001 -0.00002 -0.00557 -0.00559 -1.11268 D4 -1.09327 -0.00006 -0.00011 -0.00487 -0.00499 -1.09826 D5 1.06789 0.00006 0.00042 -0.00584 -0.00541 1.06248 D6 3.08613 0.00003 -0.00005 -0.00483 -0.00487 3.08126 D7 3.09102 -0.00010 -0.00012 -0.00546 -0.00558 3.08544 D8 -1.03100 0.00002 0.00041 -0.00642 -0.00601 -1.03701 D9 0.98724 -0.00001 -0.00006 -0.00541 -0.00547 0.98177 D10 0.98642 -0.00026 0.00096 -0.01107 -0.01012 0.97631 D11 -1.01876 0.00003 0.00145 -0.00718 -0.00573 -1.02449 D12 3.13694 0.00000 0.00137 -0.00615 -0.00478 3.13216 D13 -1.16047 0.00004 0.00066 -0.00703 -0.00637 -1.16684 D14 3.11753 0.00034 0.00115 -0.00314 -0.00199 3.11554 D15 0.99005 0.00030 0.00106 -0.00210 -0.00103 0.98901 D16 3.08924 -0.00033 0.00083 -0.01250 -0.01167 3.07757 D17 1.08405 -0.00004 0.00132 -0.00861 -0.00729 1.07676 D18 -1.04343 -0.00007 0.00123 -0.00757 -0.00633 -1.04977 D19 -1.15326 -0.00007 -0.00007 -0.01400 -0.01407 -1.16733 D20 3.02287 -0.00016 -0.00022 -0.01497 -0.01520 3.00767 D21 0.94184 -0.00010 -0.00009 -0.01446 -0.01454 0.92730 D22 0.98273 -0.00008 0.00034 -0.01648 -0.01614 0.96659 D23 -1.12432 -0.00016 0.00019 -0.01746 -0.01727 -1.14159 D24 3.07783 -0.00011 0.00033 -0.01694 -0.01662 3.06122 D25 3.06363 0.00009 0.00030 -0.01248 -0.01217 3.05145 D26 0.95657 0.00001 0.00015 -0.01345 -0.01330 0.94327 D27 -1.12446 0.00006 0.00029 -0.01294 -0.01265 -1.13711 D28 0.88765 0.00021 -0.00033 0.00719 0.00686 0.89451 D29 -1.21287 0.00019 -0.00038 0.00835 0.00797 -1.20489 D30 2.96427 -0.00022 -0.00062 0.00410 0.00348 2.96775 D31 0.88493 -0.00022 0.00004 -0.02253 -0.02249 0.86244 D32 -1.17834 -0.00009 0.00032 -0.02133 -0.02102 -1.19936 D33 2.99990 -0.00014 0.00024 -0.02174 -0.02150 2.97839 D34 3.02369 0.00016 0.00046 -0.01637 -0.01592 3.00778 D35 0.96042 0.00028 0.00073 -0.01518 -0.01445 0.94598 D36 -1.14452 0.00023 0.00066 -0.01558 -0.01493 -1.15945 D37 -1.22523 -0.00032 -0.00012 -0.02215 -0.02227 -1.24750 D38 2.99469 -0.00020 0.00015 -0.02096 -0.02080 2.97389 D39 0.88974 -0.00025 0.00008 -0.02136 -0.02128 0.86846 D40 -1.10708 0.00032 -0.00011 0.00489 0.00477 -1.10230 D41 1.06147 -0.00034 0.00003 -0.00489 -0.00485 1.05663 D42 3.11914 -0.00001 -0.00007 0.00010 0.00003 3.11917 D43 1.00653 0.00044 0.00012 0.00605 0.00616 1.01269 D44 -3.10811 -0.00022 0.00026 -0.00373 -0.00346 -3.11157 D45 -1.05045 0.00011 0.00016 0.00127 0.00142 -1.04902 D46 3.05503 0.00023 -0.00035 0.00437 0.00401 3.05904 D47 -1.05960 -0.00043 -0.00021 -0.00542 -0.00562 -1.06522 D48 0.99806 -0.00010 -0.00031 -0.00042 -0.00073 0.99733 D49 -3.13272 -0.00003 0.00011 -0.00257 -0.00246 -3.13518 D50 1.03448 -0.00023 -0.00013 -0.00392 -0.00407 1.03042 D51 -1.01449 0.00020 0.00030 -0.00082 -0.00050 -1.01500 Item Value Threshold Converged? Maximum Force 0.004741 0.000450 NO RMS Force 0.000751 0.000300 NO Maximum Displacement 0.056158 0.001800 NO RMS Displacement 0.016075 0.001200 NO Predicted change in Energy=-1.214484D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.837179 -1.950532 0.151690 2 6 0 -2.987998 -0.993474 -0.352808 3 1 0 -2.995917 -1.181014 -1.426518 4 1 0 -3.960802 -0.599504 -0.061984 5 6 0 -1.888603 -0.005136 0.021671 6 6 0 -0.518224 -0.610111 -0.321572 7 1 0 -0.509645 -0.881776 -1.380294 8 1 0 -0.422581 -1.547767 0.236066 9 6 0 0.673791 0.285821 -0.007282 10 1 0 0.588205 0.664071 1.011213 11 1 0 0.688033 1.147026 -0.675352 12 6 0 1.971395 -0.470924 -0.161557 13 1 0 2.053628 -1.299416 0.541667 14 1 0 2.117603 -0.844693 -1.174899 15 6 0 -2.115509 1.328106 -0.674368 16 1 0 -1.990858 1.225200 -1.752268 17 1 0 -1.416607 2.078532 -0.310779 18 1 0 -3.124404 1.684143 -0.472487 19 8 0 -1.956203 0.280406 1.419706 20 1 0 -1.975321 -0.547328 1.901266 21 8 0 3.060043 0.440930 0.120179 22 8 0 4.218069 -0.139142 -0.000195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092348 0.000000 3 H 1.762979 1.089995 0.000000 4 H 1.770159 1.089099 1.769494 0.000000 5 C 2.168240 1.525030 2.169351 2.157377 0.000000 6 C 2.719974 2.499546 2.772327 3.452367 1.536798 7 H 2.984397 2.685226 2.504642 3.705145 2.153027 8 H 2.449413 2.689866 3.085572 3.675193 2.138901 9 C 4.165748 3.894186 4.199119 4.718712 2.579023 10 H 4.394108 4.171000 4.710924 4.841677 2.749839 11 H 4.765080 4.266027 4.422162 5.003824 2.907297 12 C 5.040808 4.990513 5.174799 5.934426 3.892315 13 H 4.949346 5.129492 5.420856 6.085034 4.181716 14 H 5.247150 5.173503 5.130742 6.184311 4.264543 15 C 3.457260 2.500875 2.763428 2.737846 1.521016 16 H 3.798234 2.806295 2.627950 3.172897 2.161259 17 H 4.297122 3.450835 3.789952 3.702256 2.162169 18 H 3.699049 2.683760 3.022550 2.466397 2.150596 19 O 2.713129 2.414369 3.364186 2.643495 1.428499 20 H 2.402665 2.511057 3.537982 2.792706 1.958155 21 O 6.363749 6.233782 6.457370 7.099855 4.969686 22 O 7.285652 7.265097 7.427079 8.192050 6.108182 6 7 8 9 10 6 C 0.000000 7 H 1.093054 0.000000 8 H 1.095129 1.750355 0.000000 9 C 1.523933 2.156146 2.150185 0.000000 10 H 2.150359 3.051921 2.552404 1.089830 0.000000 11 H 2.160497 2.459149 3.053859 1.090043 1.757189 12 C 2.498636 2.794581 2.654960 1.510047 2.139350 13 H 2.799063 3.230902 2.507326 2.172159 2.494638 14 H 2.780428 2.635526 2.989593 2.173934 3.065047 15 C 2.536231 2.821473 3.459124 3.051484 3.254565 16 H 2.753889 2.602250 3.755304 3.320808 3.821421 17 H 2.834785 3.275647 3.799628 2.770503 2.787048 18 H 3.475421 3.774258 4.271667 4.074065 4.126183 19 O 2.427520 3.359047 2.663685 2.992188 2.605394 20 H 2.658586 3.609528 2.486920 3.369641 2.971758 21 O 3.755506 4.091899 4.012108 2.394682 2.636990 22 O 4.770490 4.980709 4.855479 3.569671 3.852793 11 12 13 14 15 11 H 0.000000 12 C 2.128090 0.000000 13 H 3.054679 1.089810 0.000000 14 H 2.502032 1.089928 1.776926 0.000000 15 C 2.809384 4.494693 5.075857 4.784436 0.000000 16 H 2.888307 4.594197 5.290907 4.636514 1.089952 17 H 2.330264 4.242706 4.917289 4.667183 1.088025 18 H 3.855429 5.541495 6.061531 5.862341 1.088756 19 O 3.483143 4.300107 4.398356 4.959206 2.346956 20 H 4.074708 4.453947 4.318168 5.128669 3.189168 21 O 2.599590 1.447759 2.054100 2.053837 5.310811 22 O 3.817227 2.276766 2.514887 2.507926 6.536172 16 17 18 19 20 16 H 0.000000 17 H 1.770828 0.000000 18 H 1.770139 1.760188 0.000000 19 O 3.309872 2.553233 2.629747 0.000000 20 H 4.060837 3.478569 3.454643 0.957814 0.000000 21 O 5.443596 4.786216 6.335946 5.184328 5.431741 22 O 6.594086 6.063343 7.580195 6.349313 6.491552 21 22 21 O 0.000000 22 O 1.300769 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 -2.831426 -1.951226 0.109066 2 6 0 -2.981852 -0.984006 -0.375785 3 1 0 -2.988437 -1.149383 -1.453140 4 1 0 -3.955092 -0.596304 -0.078081 5 6 0 -1.883129 -0.003376 0.020307 6 6 0 -0.512203 -0.600877 -0.333674 7 1 0 -0.502289 -0.850667 -1.397757 8 1 0 -0.417021 -1.549805 0.204640 9 6 0 0.679233 0.288625 0.000451 10 1 0 0.592337 0.645791 1.026420 11 1 0 0.694087 1.163416 -0.649714 12 6 0 1.977191 -0.464523 -0.167817 13 1 0 2.058763 -1.307314 0.518285 14 1 0 2.124702 -0.817303 -1.188469 15 6 0 -2.109494 1.343881 -0.648386 16 1 0 -1.983524 1.263232 -1.728025 17 1 0 -1.411199 2.086794 -0.268567 18 1 0 -3.118712 1.695482 -0.440430 19 8 0 -1.952475 0.253285 1.423847 20 1 0 -1.971988 -0.584200 1.888224 21 8 0 3.065295 0.441548 0.133963 22 8 0 4.223595 -0.135691 0.003061 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1109371 0.5802004 0.5716053 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 476.2189143333 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 = 476.2046980487 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.59D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r012-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.006824 -0.000244 -0.000618 Ang= -0.79 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) = -462.045422254 A.U. after 15 cycles NFock= 15 Conv=0.62D-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 -0.000027403 -0.000293099 0.000102745 2 6 -0.000055069 -0.000315090 -0.000301639 3 1 -0.000090413 -0.000102442 -0.000285410 4 1 -0.000177434 0.000106794 0.000096704 5 6 0.000031880 0.000198532 0.000898624 6 6 0.000169237 -0.000115527 -0.000170412 7 1 -0.000025056 -0.000092410 -0.000242014 8 1 -0.000063830 -0.000378735 0.000130148 9 6 -0.000049030 0.000208015 0.000022498 10 1 -0.000054068 0.000214030 0.000362840 11 1 -0.000124449 0.000453583 -0.000184379 12 6 0.000909563 0.000500499 0.000219487 13 1 -0.000062545 -0.000493559 0.000175549 14 1 -0.000039374 -0.000354293 -0.000417126 15 6 0.000133766 0.000006282 -0.000045997 16 1 0.000027374 -0.000018392 -0.000230385 17 1 0.000368065 0.000228694 0.000102948 18 1 -0.000269899 0.000167092 0.000010115 19 8 0.000103957 0.000559134 -0.000583923 20 1 0.000060551 -0.000475333 0.000394547 21 8 -0.000213166 0.000008578 -0.000046802 22 8 -0.000552658 -0.000012353 -0.000008116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000909563 RMS 0.000290186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000809603 RMS 0.000230704 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= -1.08D-04 DEPred=-1.21D-04 R= 8.87D-01 TightC=F SS= 1.41D+00 RLast= 8.50D-02 DXNew= 5.3976D-01 2.5491D-01 Trust test= 8.87D-01 RLast= 8.50D-02 DXMaxT set to 3.21D-01 ITU= 1 1 0 Eigenvalues --- 0.00228 0.00291 0.00298 0.00362 0.00504 Eigenvalues --- 0.00841 0.01116 0.03267 0.03749 0.04314 Eigenvalues --- 0.04756 0.04914 0.05295 0.05324 0.05513 Eigenvalues --- 0.05561 0.05570 0.05677 0.05991 0.06564 Eigenvalues --- 0.08049 0.08670 0.11322 0.11972 0.12438 Eigenvalues --- 0.13582 0.15757 0.15966 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16013 0.16160 0.16600 Eigenvalues --- 0.21676 0.21908 0.23095 0.26572 0.28477 Eigenvalues --- 0.29127 0.29410 0.29958 0.31270 0.33679 Eigenvalues --- 0.33882 0.33987 0.34187 0.34209 0.34247 Eigenvalues --- 0.34270 0.34287 0.34357 0.34372 0.34456 Eigenvalues --- 0.35603 0.37602 0.39470 0.53844 0.55102 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.08043030D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.90217 0.09783 Iteration 1 RMS(Cart)= 0.00563861 RMS(Int)= 0.00001014 Iteration 2 RMS(Cart)= 0.00001622 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06424 0.00030 0.00006 0.00068 0.00074 2.06498 R2 2.05979 0.00030 0.00010 0.00060 0.00070 2.06049 R3 2.05810 0.00022 0.00006 0.00048 0.00054 2.05864 R4 2.88189 0.00074 -0.00021 0.00271 0.00250 2.88439 R5 2.90413 -0.00003 -0.00050 0.00089 0.00039 2.90451 R6 2.87430 0.00037 -0.00025 0.00164 0.00139 2.87570 R7 2.69947 -0.00018 0.00030 -0.00094 -0.00065 2.69882 R8 2.06557 0.00026 0.00008 0.00053 0.00061 2.06619 R9 2.06949 0.00039 0.00006 0.00092 0.00098 2.07047 R10 2.87982 0.00019 -0.00018 0.00096 0.00078 2.88059 R11 2.05948 0.00042 0.00006 0.00099 0.00105 2.06053 R12 2.05988 0.00047 0.00011 0.00102 0.00113 2.06102 R13 2.85357 0.00022 -0.00019 0.00103 0.00085 2.85442 R14 2.05944 0.00048 0.00004 0.00120 0.00124 2.06068 R15 2.05967 0.00050 0.00003 0.00126 0.00129 2.06096 R16 2.73587 -0.00059 0.00047 -0.00231 -0.00184 2.73402 R17 2.05971 0.00023 0.00007 0.00049 0.00056 2.06027 R18 2.05607 0.00043 0.00011 0.00090 0.00101 2.05708 R19 2.05745 0.00031 0.00007 0.00067 0.00074 2.05819 R20 1.81001 0.00061 0.00015 0.00073 0.00088 1.81089 R21 2.45810 -0.00049 0.00075 -0.00212 -0.00137 2.45673 A1 1.88095 -0.00009 0.00008 -0.00037 -0.00029 1.88066 A2 1.89329 -0.00002 0.00010 -0.00056 -0.00046 1.89283 A3 1.93357 0.00011 -0.00002 0.00071 0.00069 1.93426 A4 1.89525 -0.00002 0.00007 -0.00038 -0.00030 1.89495 A5 1.93760 0.00015 -0.00003 0.00100 0.00096 1.93856 A6 1.92188 -0.00012 -0.00020 -0.00044 -0.00064 1.92124 A7 1.91014 0.00002 0.00007 0.00017 0.00024 1.91038 A8 1.92640 0.00021 0.00035 0.00077 0.00112 1.92752 A9 1.91320 0.00008 0.00014 0.00191 0.00205 1.91525 A10 1.95614 -0.00030 -0.00019 -0.00260 -0.00280 1.95334 A11 1.91715 0.00004 -0.00009 -0.00012 -0.00021 1.91694 A12 1.83961 -0.00004 -0.00028 -0.00005 -0.00033 1.83928 A13 1.89776 0.00023 -0.00010 0.00022 0.00012 1.89788 A14 1.87675 0.00020 0.00024 0.00046 0.00071 1.87746 A15 2.00424 -0.00081 -0.00081 -0.00195 -0.00276 2.00148 A16 1.85430 -0.00015 0.00030 -0.00042 -0.00012 1.85418 A17 1.91743 0.00023 0.00010 0.00021 0.00031 1.91774 A18 1.90714 0.00034 0.00035 0.00158 0.00193 1.90907 A19 1.91278 0.00009 0.00003 0.00017 0.00021 1.91299 A20 1.92656 0.00001 0.00006 -0.00037 -0.00030 1.92625 A21 1.93527 -0.00027 -0.00037 -0.00023 -0.00060 1.93467 A22 1.87505 -0.00010 0.00007 -0.00094 -0.00087 1.87418 A23 1.91441 0.00009 0.00010 0.00034 0.00043 1.91485 A24 1.89873 0.00018 0.00012 0.00102 0.00114 1.89987 A25 1.96048 0.00005 0.00036 -0.00079 -0.00042 1.96005 A26 1.96288 0.00006 0.00033 -0.00069 -0.00036 1.96252 A27 1.88667 -0.00043 -0.00104 0.00054 -0.00050 1.88617 A28 1.90615 -0.00013 0.00030 -0.00185 -0.00155 1.90461 A29 1.87183 0.00024 -0.00001 0.00163 0.00162 1.87345 A30 1.87135 0.00022 0.00000 0.00143 0.00142 1.87277 A31 1.93129 -0.00002 -0.00011 -0.00004 -0.00015 1.93114 A32 1.93458 -0.00011 -0.00018 -0.00036 -0.00054 1.93404 A33 1.91774 0.00015 -0.00009 0.00132 0.00122 1.91897 A34 1.89878 0.00000 0.00007 -0.00063 -0.00057 1.89821 A35 1.89676 -0.00005 0.00014 -0.00034 -0.00019 1.89657 A36 1.88360 0.00002 0.00019 0.00003 0.00023 1.88383 A37 1.89679 0.00018 -0.00073 0.00242 0.00169 1.89848 A38 1.95040 -0.00065 -0.00161 0.00080 -0.00081 1.94960 D1 0.99099 0.00013 0.00056 -0.00196 -0.00140 0.98959 D2 -3.13145 -0.00009 0.00060 -0.00461 -0.00401 -3.13546 D3 -1.11268 0.00002 0.00055 -0.00311 -0.00256 -1.11524 D4 -1.09826 0.00008 0.00049 -0.00261 -0.00212 -1.10038 D5 1.06248 -0.00014 0.00053 -0.00526 -0.00473 1.05775 D6 3.08126 -0.00003 0.00048 -0.00376 -0.00328 3.07797 D7 3.08544 0.00009 0.00055 -0.00250 -0.00195 3.08349 D8 -1.03701 -0.00013 0.00059 -0.00515 -0.00456 -1.04157 D9 0.98177 -0.00001 0.00053 -0.00364 -0.00311 0.97866 D10 0.97631 0.00002 0.00099 -0.00659 -0.00560 0.97071 D11 -1.02449 -0.00003 0.00056 -0.00645 -0.00589 -1.03038 D12 3.13216 -0.00008 0.00047 -0.00753 -0.00706 3.12510 D13 -1.16684 -0.00006 0.00062 -0.00592 -0.00530 -1.17214 D14 3.11554 -0.00011 0.00019 -0.00578 -0.00558 3.10995 D15 0.98901 -0.00016 0.00010 -0.00686 -0.00676 0.98225 D16 3.07757 0.00015 0.00114 -0.00420 -0.00306 3.07451 D17 1.07676 0.00010 0.00071 -0.00406 -0.00335 1.07342 D18 -1.04977 0.00005 0.00062 -0.00514 -0.00452 -1.05429 D19 -1.16733 0.00005 0.00138 0.00349 0.00487 -1.16246 D20 3.00767 0.00013 0.00149 0.00455 0.00604 3.01371 D21 0.92730 0.00008 0.00142 0.00390 0.00532 0.93262 D22 0.96659 0.00002 0.00158 0.00245 0.00403 0.97062 D23 -1.14159 0.00010 0.00169 0.00351 0.00520 -1.13639 D24 3.06122 0.00005 0.00163 0.00286 0.00448 3.06570 D25 3.05145 -0.00012 0.00119 0.00086 0.00205 3.05350 D26 0.94327 -0.00004 0.00130 0.00192 0.00322 0.94649 D27 -1.13711 -0.00009 0.00124 0.00126 0.00250 -1.13460 D28 0.89451 -0.00001 -0.00067 0.00443 0.00375 0.89826 D29 -1.20489 -0.00011 -0.00078 0.00309 0.00231 -1.20258 D30 2.96775 0.00025 -0.00034 0.00628 0.00594 2.97370 D31 0.86244 0.00002 0.00220 -0.00009 0.00211 0.86455 D32 -1.19936 0.00007 0.00206 0.00118 0.00324 -1.19612 D33 2.97839 0.00002 0.00210 0.00030 0.00240 2.98080 D34 3.00778 -0.00009 0.00156 -0.00106 0.00050 3.00828 D35 0.94598 -0.00003 0.00141 0.00021 0.00163 0.94760 D36 -1.15945 -0.00009 0.00146 -0.00067 0.00079 -1.15866 D37 -1.24750 0.00005 0.00218 -0.00053 0.00164 -1.24585 D38 2.97389 0.00011 0.00203 0.00074 0.00277 2.97666 D39 0.86846 0.00005 0.00208 -0.00015 0.00194 0.87039 D40 -1.10230 0.00003 -0.00047 0.00024 -0.00023 -1.10253 D41 1.05663 -0.00006 0.00047 -0.00335 -0.00288 1.05375 D42 3.11917 -0.00003 0.00000 -0.00165 -0.00166 3.11751 D43 1.01269 0.00003 -0.00060 0.00053 -0.00007 1.01262 D44 -3.11157 -0.00006 0.00034 -0.00306 -0.00272 -3.11429 D45 -1.04902 -0.00002 -0.00014 -0.00136 -0.00150 -1.05052 D46 3.05904 0.00006 -0.00039 0.00018 -0.00021 3.05882 D47 -1.06522 -0.00003 0.00055 -0.00342 -0.00287 -1.06808 D48 0.99733 0.00001 0.00007 -0.00172 -0.00165 0.99568 D49 -3.13518 -0.00001 0.00024 -0.00148 -0.00124 -3.13642 D50 1.03042 0.00003 0.00040 -0.00178 -0.00138 1.02904 D51 -1.01500 -0.00005 0.00005 -0.00118 -0.00113 -1.01613 Item Value Threshold Converged? Maximum Force 0.000810 0.000450 NO RMS Force 0.000231 0.000300 YES Maximum Displacement 0.024103 0.001800 NO RMS Displacement 0.005642 0.001200 NO Predicted change in Energy=-1.173925D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.842391 -1.953279 0.145650 2 6 0 -2.990536 -0.993762 -0.355810 3 1 0 -2.998907 -1.178038 -1.430459 4 1 0 -3.962895 -0.598689 -0.063934 5 6 0 -1.888957 -0.007577 0.023297 6 6 0 -0.518767 -0.614321 -0.318492 7 1 0 -0.510365 -0.889091 -1.376748 8 1 0 -0.422666 -1.550860 0.241956 9 6 0 0.671365 0.285868 -0.007248 10 1 0 0.585780 0.666544 1.010936 11 1 0 0.681726 1.146512 -0.677089 12 6 0 1.970861 -0.468504 -0.161596 13 1 0 2.055546 -1.295611 0.543980 14 1 0 2.115079 -0.846579 -1.174363 15 6 0 -2.108501 1.327721 -0.672772 16 1 0 -1.984663 1.224118 -1.750996 17 1 0 -1.403853 2.073709 -0.309537 18 1 0 -3.115251 1.690937 -0.470846 19 8 0 -1.957388 0.277993 1.420937 20 1 0 -1.975941 -0.549290 1.904220 21 8 0 3.056665 0.446860 0.114663 22 8 0 4.214976 -0.131242 -0.004653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092741 0.000000 3 H 1.763410 1.090366 0.000000 4 H 1.770414 1.089384 1.769833 0.000000 5 C 2.170199 1.526355 2.171491 2.158296 0.000000 6 C 2.721666 2.501002 2.775850 3.453558 1.537003 7 H 2.981366 2.684124 2.505837 3.705102 2.153534 8 H 2.454850 2.694743 3.094024 3.678780 2.139987 9 C 4.169369 3.894671 4.199934 4.718265 2.577264 10 H 4.400517 4.173086 4.713053 4.842169 2.748489 11 H 4.764976 4.262569 4.417936 4.999419 2.903596 12 C 5.046420 4.992903 5.178036 5.935988 3.891637 13 H 4.957921 5.134557 5.427682 6.089080 4.182014 14 H 5.248213 5.172910 5.131112 6.183549 4.262701 15 C 3.460256 2.503544 2.765094 2.742357 1.521754 16 H 3.798528 2.806655 2.627126 3.175249 2.162024 17 H 4.300375 3.453851 3.791376 3.708198 2.162836 18 H 3.706053 2.690055 3.027443 2.475171 2.152423 19 O 2.718118 2.416938 3.366786 2.644896 1.428156 20 H 2.411326 2.516882 3.544273 2.797152 1.959308 21 O 6.368712 6.234211 6.457372 7.099247 4.967297 22 O 7.290325 7.265442 7.427571 8.191434 6.105249 6 7 8 9 10 6 C 0.000000 7 H 1.093378 0.000000 8 H 1.095647 1.750951 0.000000 9 C 1.524345 2.156976 2.152342 0.000000 10 H 2.151282 3.053288 2.554442 1.090384 0.000000 11 H 2.161089 2.460545 3.056164 1.090643 1.757555 12 C 2.498825 2.794632 2.657691 1.510494 2.140471 13 H 2.799125 3.230844 2.509563 2.172759 2.495658 14 H 2.779138 2.633576 2.990338 2.174605 3.066566 15 C 2.534620 2.822035 3.459046 3.042373 3.245178 16 H 2.753321 2.603703 3.756620 3.312922 3.813965 17 H 2.830012 3.273446 3.795310 2.755773 2.771714 18 H 3.475508 3.776591 4.274032 4.065415 4.116150 19 O 2.427235 3.359018 2.662719 2.991674 2.605144 20 H 2.658577 3.609450 2.485745 3.370375 2.972982 21 O 3.754656 4.090572 4.014080 2.393834 2.637582 22 O 4.768666 4.978536 4.856321 3.568076 3.852135 11 12 13 14 15 11 H 0.000000 12 C 2.129761 0.000000 13 H 3.056526 1.090465 0.000000 14 H 2.504834 1.090613 1.777042 0.000000 15 C 2.796108 4.486527 5.069679 4.776799 0.000000 16 H 2.875574 4.586648 5.285758 4.629058 1.090246 17 H 2.311802 4.227698 4.903901 4.653912 1.088562 18 H 3.841349 5.534199 6.056936 5.855790 1.089148 19 O 3.481516 4.300327 4.398741 4.958350 2.346994 20 H 4.074566 4.455488 4.319737 5.128597 3.190867 21 O 2.599370 1.446783 2.054935 2.054546 5.298577 22 O 3.816894 2.274736 2.513939 2.507886 6.523903 16 17 18 19 20 16 H 0.000000 17 H 1.771144 0.000000 18 H 1.770574 1.761084 0.000000 19 O 3.310143 2.554513 2.629810 0.000000 20 H 4.062715 3.479673 3.457974 0.958282 0.000000 21 O 5.431373 4.766845 6.323219 5.184168 5.433411 22 O 6.581963 6.043674 7.567687 6.348059 6.491996 21 22 21 O 0.000000 22 O 1.300046 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 -2.839228 -1.949876 0.102933 2 6 0 -2.985016 -0.980405 -0.379721 3 1 0 -2.991485 -1.143355 -1.457822 4 1 0 -3.957405 -0.589786 -0.082007 5 6 0 -1.882818 -0.003512 0.021025 6 6 0 -0.512796 -0.605348 -0.329994 7 1 0 -0.502652 -0.859122 -1.393465 8 1 0 -0.419138 -1.552938 0.211987 9 6 0 0.677970 0.286783 0.001375 10 1 0 0.590872 0.647347 1.026726 11 1 0 0.690886 1.160505 -0.651269 12 6 0 1.976714 -0.466261 -0.165305 13 1 0 2.058817 -1.307297 0.523921 14 1 0 2.122437 -0.824416 -1.185072 15 6 0 -2.099086 1.345623 -0.648898 16 1 0 -1.973225 1.263210 -1.728714 17 1 0 -1.394123 2.083254 -0.269565 18 1 0 -3.105729 1.706223 -0.441816 19 8 0 -1.953659 0.254428 1.423908 20 1 0 -1.974345 -0.582235 1.890676 21 8 0 3.063244 0.441885 0.131181 22 8 0 4.220979 -0.135413 0.002736 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1078338 0.5808035 0.5721497 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 476.2644018020 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 = 476.2501789919 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.60D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r012-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000289 0.000154 0.000392 Ang= 0.06 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) = -462.045432971 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, 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 0.000027787 -0.000013086 0.000044699 2 6 0.000061908 0.000021218 0.000005303 3 1 0.000026251 0.000031788 -0.000029724 4 1 -0.000042007 0.000052697 0.000036587 5 6 0.000002411 0.000045443 0.000261957 6 6 0.000082909 -0.000067048 -0.000111963 7 1 0.000008469 -0.000005418 -0.000039724 8 1 -0.000005161 -0.000034309 0.000013305 9 6 0.000038634 0.000010455 0.000043738 10 1 -0.000007270 0.000019665 0.000050057 11 1 0.000016176 0.000005452 -0.000018612 12 6 0.000207641 0.000129933 0.000062379 13 1 -0.000005789 -0.000084585 0.000014727 14 1 -0.000020100 -0.000077826 -0.000067041 15 6 -0.000063942 0.000000698 0.000032409 16 1 0.000005603 -0.000030542 -0.000045106 17 1 -0.000012034 0.000005222 0.000033383 18 1 -0.000052028 0.000003299 0.000003843 19 8 -0.000116753 0.000145431 -0.000277327 20 1 0.000060009 -0.000136246 0.000009671 21 8 -0.000514632 0.000195076 0.000015265 22 8 0.000301919 -0.000217319 -0.000037826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000514632 RMS 0.000109529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000369481 RMS 0.000064887 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= -1.07D-05 DEPred=-1.17D-05 R= 9.13D-01 TightC=F SS= 1.41D+00 RLast= 2.70D-02 DXNew= 5.3976D-01 8.1085D-02 Trust test= 9.13D-01 RLast= 2.70D-02 DXMaxT set to 3.21D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00245 0.00287 0.00301 0.00371 0.00500 Eigenvalues --- 0.00837 0.01067 0.03307 0.03751 0.04323 Eigenvalues --- 0.04758 0.04922 0.05213 0.05296 0.05504 Eigenvalues --- 0.05568 0.05570 0.05669 0.06001 0.07004 Eigenvalues --- 0.08059 0.08647 0.11297 0.11966 0.12416 Eigenvalues --- 0.13582 0.15865 0.15978 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16159 0.16469 0.16735 Eigenvalues --- 0.21838 0.22069 0.23154 0.26250 0.28115 Eigenvalues --- 0.29185 0.29239 0.30308 0.30403 0.33627 Eigenvalues --- 0.33761 0.33917 0.34065 0.34208 0.34232 Eigenvalues --- 0.34269 0.34275 0.34288 0.34372 0.34381 Eigenvalues --- 0.34841 0.36969 0.39460 0.53628 0.58013 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-9.19287643D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.90732 0.07967 0.01301 Iteration 1 RMS(Cart)= 0.00436609 RMS(Int)= 0.00000566 Iteration 2 RMS(Cart)= 0.00001232 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06498 0.00004 -0.00006 0.00025 0.00019 2.06517 R2 2.06049 0.00002 -0.00005 0.00020 0.00015 2.06064 R3 2.05864 0.00007 -0.00004 0.00028 0.00024 2.05888 R4 2.88439 -0.00013 -0.00026 0.00019 -0.00007 2.88432 R5 2.90451 0.00016 -0.00010 0.00064 0.00054 2.90506 R6 2.87570 -0.00001 -0.00016 0.00030 0.00014 2.87584 R7 2.69882 -0.00026 0.00010 -0.00082 -0.00072 2.69810 R8 2.06619 0.00004 -0.00005 0.00023 0.00018 2.06637 R9 2.07047 0.00004 -0.00008 0.00031 0.00022 2.07070 R10 2.88059 0.00001 -0.00010 0.00022 0.00012 2.88071 R11 2.06053 0.00005 -0.00009 0.00037 0.00028 2.06081 R12 2.06102 0.00002 -0.00009 0.00028 0.00019 2.06121 R13 2.85442 0.00000 -0.00010 0.00021 0.00011 2.85453 R14 2.06068 0.00007 -0.00011 0.00047 0.00036 2.06104 R15 2.06096 0.00009 -0.00012 0.00052 0.00040 2.06136 R16 2.73402 -0.00018 0.00023 -0.00098 -0.00075 2.73328 R17 2.06027 0.00005 -0.00004 0.00024 0.00020 2.06046 R18 2.05708 0.00001 -0.00008 0.00023 0.00015 2.05724 R19 2.05819 0.00005 -0.00006 0.00028 0.00023 2.05842 R20 1.81089 0.00012 -0.00006 0.00037 0.00031 1.81120 R21 2.45673 0.00037 0.00023 0.00007 0.00030 2.45703 A1 1.88066 0.00005 0.00004 0.00028 0.00031 1.88097 A2 1.89283 0.00003 0.00006 0.00002 0.00008 1.89291 A3 1.93426 -0.00003 -0.00007 -0.00002 -0.00009 1.93417 A4 1.89495 0.00004 0.00004 0.00013 0.00016 1.89511 A5 1.93856 -0.00004 -0.00009 0.00001 -0.00009 1.93847 A6 1.92124 -0.00004 0.00003 -0.00039 -0.00036 1.92088 A7 1.91038 -0.00006 -0.00001 -0.00030 -0.00031 1.91006 A8 1.92752 -0.00005 -0.00006 -0.00027 -0.00033 1.92720 A9 1.91525 0.00001 -0.00017 0.00007 -0.00010 1.91515 A10 1.95334 0.00011 0.00023 0.00032 0.00055 1.95390 A11 1.91694 0.00002 0.00001 0.00034 0.00034 1.91728 A12 1.83928 -0.00003 -0.00001 -0.00014 -0.00015 1.83913 A13 1.89788 -0.00001 -0.00002 0.00037 0.00034 1.89823 A14 1.87746 -0.00004 -0.00003 -0.00035 -0.00038 1.87707 A15 2.00148 0.00008 0.00015 -0.00020 -0.00005 2.00142 A16 1.85418 0.00001 0.00005 -0.00014 -0.00009 1.85409 A17 1.91774 -0.00001 -0.00002 0.00037 0.00035 1.91809 A18 1.90907 -0.00003 -0.00013 -0.00005 -0.00018 1.90889 A19 1.91299 0.00002 -0.00001 0.00017 0.00015 1.91314 A20 1.92625 0.00002 0.00004 -0.00003 0.00001 1.92626 A21 1.93467 -0.00006 0.00001 -0.00038 -0.00037 1.93430 A22 1.87418 -0.00001 0.00009 -0.00011 -0.00002 1.87416 A23 1.91485 0.00001 -0.00003 0.00011 0.00008 1.91493 A24 1.89987 0.00001 -0.00009 0.00025 0.00016 1.90003 A25 1.96005 0.00002 0.00009 -0.00012 -0.00003 1.96002 A26 1.96252 0.00002 0.00008 -0.00014 -0.00007 1.96246 A27 1.88617 -0.00011 -0.00009 -0.00038 -0.00047 1.88570 A28 1.90461 -0.00004 0.00018 -0.00072 -0.00054 1.90407 A29 1.87345 0.00006 -0.00015 0.00074 0.00059 1.87404 A30 1.87277 0.00006 -0.00013 0.00073 0.00059 1.87336 A31 1.93114 -0.00003 0.00000 -0.00018 -0.00018 1.93096 A32 1.93404 -0.00001 0.00003 -0.00012 -0.00009 1.93395 A33 1.91897 -0.00001 -0.00013 0.00021 0.00009 1.91905 A34 1.89821 0.00003 0.00006 0.00011 0.00017 1.89839 A35 1.89657 0.00001 0.00004 -0.00005 -0.00001 1.89655 A36 1.88383 0.00000 0.00000 0.00003 0.00004 1.88387 A37 1.89848 -0.00011 -0.00025 -0.00016 -0.00041 1.89807 A38 1.94960 -0.00015 -0.00014 -0.00051 -0.00065 1.94895 D1 0.98959 -0.00002 0.00020 -0.00061 -0.00040 0.98919 D2 -3.13546 0.00005 0.00045 -0.00059 -0.00014 -3.13560 D3 -1.11524 -0.00001 0.00031 -0.00088 -0.00057 -1.11581 D4 -1.10038 -0.00003 0.00026 -0.00094 -0.00068 -1.10106 D5 1.05775 0.00004 0.00051 -0.00093 -0.00042 1.05733 D6 3.07797 -0.00002 0.00037 -0.00122 -0.00085 3.07713 D7 3.08349 -0.00003 0.00025 -0.00085 -0.00060 3.08289 D8 -1.04157 0.00004 0.00050 -0.00083 -0.00033 -1.04190 D9 0.97866 -0.00002 0.00036 -0.00112 -0.00076 0.97790 D10 0.97071 0.00000 0.00065 0.00565 0.00631 0.97701 D11 -1.03038 0.00001 0.00062 0.00582 0.00644 -1.02394 D12 3.12510 0.00003 0.00072 0.00628 0.00699 3.13209 D13 -1.17214 0.00003 0.00057 0.00599 0.00657 -1.16557 D14 3.10995 0.00004 0.00054 0.00616 0.00670 3.11665 D15 0.98225 0.00006 0.00064 0.00662 0.00726 0.98951 D16 3.07451 -0.00001 0.00044 0.00577 0.00620 3.08071 D17 1.07342 0.00000 0.00040 0.00593 0.00634 1.07975 D18 -1.05429 0.00002 0.00050 0.00639 0.00689 -1.04740 D19 -1.16246 0.00000 -0.00027 -0.00137 -0.00164 -1.16410 D20 3.01371 -0.00002 -0.00036 -0.00131 -0.00168 3.01204 D21 0.93262 -0.00001 -0.00030 -0.00142 -0.00172 0.93090 D22 0.97062 -0.00003 -0.00016 -0.00173 -0.00189 0.96873 D23 -1.13639 -0.00004 -0.00026 -0.00167 -0.00193 -1.13832 D24 3.06570 -0.00004 -0.00020 -0.00177 -0.00197 3.06373 D25 3.05350 0.00003 -0.00003 -0.00124 -0.00127 3.05223 D26 0.94649 0.00002 -0.00013 -0.00118 -0.00131 0.94518 D27 -1.13460 0.00002 -0.00007 -0.00128 -0.00135 -1.13595 D28 0.89826 0.00004 -0.00044 0.00384 0.00341 0.90167 D29 -1.20258 0.00009 -0.00032 0.00396 0.00364 -1.19895 D30 2.97370 -0.00003 -0.00060 0.00348 0.00289 2.97658 D31 0.86455 -0.00002 0.00010 -0.00293 -0.00283 0.86172 D32 -1.19612 -0.00004 -0.00003 -0.00288 -0.00290 -1.19903 D33 2.98080 -0.00003 0.00006 -0.00292 -0.00286 2.97793 D34 3.00828 0.00002 0.00016 -0.00230 -0.00214 3.00614 D35 0.94760 0.00000 0.00004 -0.00225 -0.00222 0.94539 D36 -1.15866 0.00001 0.00012 -0.00230 -0.00217 -1.16084 D37 -1.24585 0.00000 0.00014 -0.00229 -0.00216 -1.24801 D38 2.97666 -0.00001 0.00001 -0.00225 -0.00223 2.97442 D39 0.87039 0.00000 0.00010 -0.00229 -0.00219 0.86820 D40 -1.10253 0.00000 -0.00004 -0.00077 -0.00081 -1.10334 D41 1.05375 -0.00002 0.00033 -0.00193 -0.00160 1.05214 D42 3.11751 -0.00001 0.00015 -0.00137 -0.00121 3.11630 D43 1.01262 0.00000 -0.00007 -0.00073 -0.00080 1.01181 D44 -3.11429 -0.00002 0.00030 -0.00190 -0.00160 -3.11589 D45 -1.05052 -0.00001 0.00012 -0.00133 -0.00121 -1.05173 D46 3.05882 0.00001 -0.00003 -0.00065 -0.00069 3.05814 D47 -1.06808 -0.00001 0.00034 -0.00182 -0.00148 -1.06957 D48 0.99568 0.00000 0.00016 -0.00125 -0.00109 0.99459 D49 -3.13642 -0.00001 0.00015 -0.00126 -0.00111 -3.13753 D50 1.02904 0.00000 0.00018 -0.00132 -0.00114 1.02790 D51 -1.01613 -0.00002 0.00011 -0.00123 -0.00112 -1.01725 Item Value Threshold Converged? Maximum Force 0.000369 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.015891 0.001800 NO RMS Displacement 0.004368 0.001200 NO Predicted change in Energy=-1.674168D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.838641 -1.953420 0.148650 2 6 0 -2.989651 -0.994480 -0.353276 3 1 0 -3.000708 -1.179377 -1.427874 4 1 0 -3.961747 -0.600350 -0.058785 5 6 0 -1.888577 -0.006362 0.022101 6 6 0 -0.518320 -0.612072 -0.322530 7 1 0 -0.509680 -0.882222 -1.382073 8 1 0 -0.422902 -1.551266 0.233808 9 6 0 0.672137 0.286076 -0.006360 10 1 0 0.585090 0.664002 1.012883 11 1 0 0.684681 1.148699 -0.673777 12 6 0 1.970953 -0.469621 -0.160510 13 1 0 2.053559 -1.298526 0.543496 14 1 0 2.115747 -0.846365 -1.173919 15 6 0 -2.112284 1.327864 -0.674863 16 1 0 -1.989461 1.223445 -1.753229 17 1 0 -1.408966 2.075897 -0.313014 18 1 0 -3.119799 1.688841 -0.472103 19 8 0 -1.954292 0.280660 1.419185 20 1 0 -1.967532 -0.546399 1.903348 21 8 0 3.056782 0.444151 0.118836 22 8 0 4.214527 -0.135760 0.001099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092840 0.000000 3 H 1.763757 1.090446 0.000000 4 H 1.770649 1.089511 1.770106 0.000000 5 C 2.170178 1.526319 2.171458 2.158101 0.000000 6 C 2.721234 2.500931 2.775945 3.453532 1.537289 7 H 2.985739 2.687244 2.509107 3.707736 2.154110 8 H 2.450464 2.691259 3.089429 3.676040 2.140035 9 C 4.167125 3.894722 4.202147 4.718196 2.577515 10 H 4.395422 4.170818 4.713098 4.839502 2.747738 11 H 4.765851 4.265754 4.423878 5.002668 2.905180 12 C 5.042760 4.992016 5.179515 5.935011 3.891519 13 H 4.951606 5.131336 5.426427 6.085564 4.181145 14 H 5.246019 5.173053 5.133566 6.183848 4.262708 15 C 3.460143 2.503292 2.764521 2.741910 1.521828 16 H 3.798779 2.807033 2.627171 3.176047 2.162035 17 H 4.300291 3.453607 3.791222 3.707239 2.162898 18 H 3.705463 2.689102 3.025617 2.473884 2.152640 19 O 2.717985 2.416519 3.366369 2.643945 1.427776 20 H 2.411950 2.517510 3.544737 2.798173 1.958817 21 O 6.364373 6.233129 6.459206 7.098047 4.966779 22 O 7.285111 7.263826 7.429046 8.189682 6.104512 6 7 8 9 10 6 C 0.000000 7 H 1.093474 0.000000 8 H 1.095765 1.751062 0.000000 9 C 1.524409 2.157359 2.152351 0.000000 10 H 2.151560 3.053710 2.555469 1.090533 0.000000 11 H 2.161227 2.460249 3.056184 1.090744 1.757746 12 C 2.498604 2.795710 2.656310 1.510550 2.140693 13 H 2.799247 3.232850 2.508514 2.172931 2.495644 14 H 2.778141 2.633910 2.987192 2.174770 3.066956 15 C 2.535391 2.820100 3.459636 3.047165 3.250388 16 H 2.753230 2.600258 3.755188 3.318782 3.820034 17 H 2.831699 3.271402 3.798374 2.761972 2.779876 18 H 3.476243 3.775067 4.274326 4.069822 4.120884 19 O 2.427459 3.359500 2.665751 2.988367 2.600095 20 H 2.656889 3.610000 2.486565 3.362715 2.962073 21 O 3.753900 4.090433 4.012868 2.393156 2.637596 22 O 4.767752 4.978806 4.854231 3.567426 3.851771 11 12 13 14 15 11 H 0.000000 12 C 2.129999 0.000000 13 H 3.056876 1.090656 0.000000 14 H 2.505668 1.090825 1.777029 0.000000 15 C 2.802698 4.490916 5.073122 4.780436 0.000000 16 H 2.884760 4.592178 5.289734 4.633837 1.090349 17 H 2.318018 4.234002 4.910134 4.658796 1.088643 18 H 3.847921 5.538213 6.059656 5.859246 1.089268 19 O 3.478241 4.297197 4.395853 4.955763 2.346622 20 H 4.068067 4.447141 4.310923 5.121788 3.190766 21 O 2.598362 1.446388 2.055168 2.054798 5.303786 22 O 3.816425 2.274029 2.513166 2.508089 6.528986 16 17 18 19 20 16 H 0.000000 17 H 1.771403 0.000000 18 H 1.770746 1.761270 0.000000 19 O 3.309726 2.553580 2.630276 0.000000 20 H 4.062436 3.478605 3.459305 0.958445 0.000000 21 O 5.438427 4.774096 6.328398 5.179624 5.423044 22 O 6.588974 6.050931 7.572677 6.343398 6.481129 21 22 21 O 0.000000 22 O 1.300205 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 -2.833839 -1.952223 0.108943 2 6 0 -2.983826 -0.983639 -0.374430 3 1 0 -2.993908 -1.147643 -1.452425 4 1 0 -3.956002 -0.594750 -0.073310 5 6 0 -1.882592 -0.003610 0.021140 6 6 0 -0.512320 -0.603290 -0.333823 7 1 0 -0.502766 -0.852834 -1.398399 8 1 0 -0.417969 -1.553156 0.204280 9 6 0 0.678308 0.287884 0.000895 10 1 0 0.590446 0.646011 1.027193 11 1 0 0.691989 1.163288 -0.649644 12 6 0 1.976866 -0.465410 -0.166603 13 1 0 2.058317 -1.307866 0.521267 14 1 0 2.122470 -0.822501 -1.186988 15 6 0 -2.104876 1.344014 -0.650024 16 1 0 -1.981031 1.260470 -1.730091 17 1 0 -1.401515 2.084489 -0.273031 18 1 0 -3.112398 1.701556 -0.441295 19 8 0 -1.949550 0.256285 1.423465 20 1 0 -1.963723 -0.580005 1.891475 21 8 0 3.062912 0.442158 0.131496 22 8 0 4.220459 -0.136010 0.003676 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1077271 0.5808999 0.5722289 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 476.2741021249 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 = 476.2598803613 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.60D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r012-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000409 -0.000225 -0.000205 Ang= 0.06 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 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) = -462.045434210 A.U. after 13 cycles NFock= 13 Conv=0.70D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, 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 -0.000002531 0.000039988 -0.000002993 2 6 -0.000008508 0.000003793 -0.000001724 3 1 0.000016696 0.000011587 0.000023818 4 1 0.000018358 -0.000000433 -0.000007903 5 6 0.000012979 0.000022053 0.000035717 6 6 -0.000012844 -0.000020809 0.000004239 7 1 -0.000013417 0.000017609 0.000040713 8 1 0.000010401 0.000019438 -0.000006254 9 6 -0.000047184 0.000013740 0.000003431 10 1 -0.000001940 -0.000028251 -0.000061516 11 1 0.000006757 -0.000024774 0.000020221 12 6 -0.000002024 0.000043983 -0.000003152 13 1 0.000003854 0.000040169 -0.000026134 14 1 -0.000005598 0.000014948 0.000036947 15 6 0.000030916 -0.000001303 -0.000036864 16 1 -0.000011527 0.000000309 0.000024053 17 1 -0.000002705 -0.000028354 -0.000001499 18 1 0.000028138 -0.000018863 0.000005877 19 8 -0.000099191 -0.000061632 -0.000012927 20 1 0.000040046 0.000015994 -0.000014544 21 8 -0.000259774 0.000040920 -0.000011767 22 8 0.000299100 -0.000100111 -0.000007738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000299100 RMS 0.000056676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000311938 RMS 0.000038567 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= -1.24D-06 DEPred=-1.67D-06 R= 7.40D-01 TightC=F SS= 1.41D+00 RLast= 2.31D-02 DXNew= 5.3976D-01 6.9315D-02 Trust test= 7.40D-01 RLast= 2.31D-02 DXMaxT set to 3.21D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00274 0.00295 0.00329 0.00431 0.00482 Eigenvalues --- 0.00793 0.00933 0.03453 0.03752 0.04263 Eigenvalues --- 0.04764 0.04920 0.05188 0.05299 0.05503 Eigenvalues --- 0.05570 0.05573 0.05670 0.06001 0.06933 Eigenvalues --- 0.08056 0.08646 0.11303 0.11978 0.12422 Eigenvalues --- 0.13580 0.15834 0.15993 0.15998 0.16000 Eigenvalues --- 0.16000 0.16046 0.16194 0.16473 0.17078 Eigenvalues --- 0.21846 0.22432 0.22946 0.26907 0.28330 Eigenvalues --- 0.29175 0.29481 0.30073 0.30339 0.33629 Eigenvalues --- 0.33892 0.33988 0.34096 0.34207 0.34249 Eigenvalues --- 0.34272 0.34286 0.34329 0.34371 0.34536 Eigenvalues --- 0.35268 0.36911 0.39276 0.52745 0.59524 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.88052128D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.77322 0.23131 -0.00591 0.00138 Iteration 1 RMS(Cart)= 0.00209199 RMS(Int)= 0.00000182 Iteration 2 RMS(Cart)= 0.00000240 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 2.06517 -0.00004 -0.00004 0.00002 -0.00002 2.06515 R2 2.06064 -0.00003 -0.00003 0.00002 -0.00001 2.06064 R3 2.05888 -0.00002 -0.00005 0.00008 0.00003 2.05891 R4 2.88432 -0.00006 0.00002 -0.00014 -0.00012 2.88421 R5 2.90506 -0.00002 -0.00013 0.00025 0.00012 2.90518 R6 2.87584 -0.00004 -0.00003 -0.00001 -0.00004 2.87580 R7 2.69810 -0.00003 0.00016 -0.00042 -0.00026 2.69785 R8 2.06637 -0.00004 -0.00004 0.00000 -0.00004 2.06633 R9 2.07070 -0.00002 -0.00005 0.00008 0.00003 2.07073 R10 2.88071 -0.00002 -0.00003 0.00005 0.00002 2.88073 R11 2.06081 -0.00007 -0.00006 0.00000 -0.00006 2.06075 R12 2.06121 -0.00003 -0.00004 0.00003 -0.00001 2.06120 R13 2.85453 0.00001 -0.00002 0.00011 0.00009 2.85461 R14 2.06104 -0.00005 -0.00008 0.00009 0.00001 2.06105 R15 2.06136 -0.00004 -0.00008 0.00012 0.00004 2.06140 R16 2.73328 -0.00001 0.00017 -0.00041 -0.00024 2.73304 R17 2.06046 -0.00002 -0.00004 0.00005 0.00001 2.06047 R18 2.05724 -0.00002 -0.00003 0.00003 0.00000 2.05724 R19 2.05842 -0.00003 -0.00005 0.00005 0.00000 2.05842 R20 1.81120 -0.00002 -0.00006 0.00013 0.00007 1.81126 R21 2.45703 0.00031 -0.00006 0.00051 0.00045 2.45748 A1 1.88097 0.00002 -0.00007 0.00023 0.00016 1.88113 A2 1.89291 0.00001 -0.00002 0.00006 0.00004 1.89295 A3 1.93417 -0.00001 0.00002 -0.00008 -0.00006 1.93411 A4 1.89511 0.00001 -0.00004 0.00012 0.00009 1.89520 A5 1.93847 -0.00002 0.00002 -0.00014 -0.00011 1.93836 A6 1.92088 0.00000 0.00008 -0.00018 -0.00010 1.92078 A7 1.91006 0.00002 0.00007 -0.00012 -0.00005 1.91002 A8 1.92720 0.00001 0.00008 -0.00023 -0.00015 1.92705 A9 1.91515 -0.00004 0.00003 -0.00019 -0.00016 1.91499 A10 1.95390 -0.00005 -0.00014 -0.00003 -0.00017 1.95373 A11 1.91728 0.00003 -0.00008 0.00046 0.00038 1.91766 A12 1.83913 0.00003 0.00003 0.00012 0.00015 1.83928 A13 1.89823 -0.00001 -0.00008 -0.00011 -0.00019 1.89804 A14 1.87707 0.00002 0.00009 0.00008 0.00018 1.87725 A15 2.00142 -0.00001 -0.00001 -0.00004 -0.00005 2.00137 A16 1.85409 0.00000 0.00002 0.00000 0.00002 1.85411 A17 1.91809 -0.00001 -0.00008 -0.00007 -0.00015 1.91795 A18 1.90889 0.00001 0.00006 0.00014 0.00020 1.90908 A19 1.91314 -0.00002 -0.00003 0.00004 0.00001 1.91315 A20 1.92626 -0.00001 0.00000 -0.00004 -0.00004 1.92622 A21 1.93430 0.00004 0.00008 -0.00001 0.00006 1.93436 A22 1.87416 0.00001 0.00000 -0.00003 -0.00003 1.87414 A23 1.91493 0.00000 -0.00002 0.00009 0.00007 1.91501 A24 1.90003 -0.00002 -0.00003 -0.00005 -0.00008 1.89995 A25 1.96002 -0.00001 0.00001 -0.00008 -0.00007 1.95995 A26 1.96246 -0.00001 0.00002 -0.00006 -0.00004 1.96242 A27 1.88570 0.00006 0.00009 0.00002 0.00011 1.88581 A28 1.90407 0.00001 0.00012 -0.00031 -0.00019 1.90388 A29 1.87404 -0.00002 -0.00013 0.00021 0.00008 1.87412 A30 1.87336 -0.00002 -0.00013 0.00025 0.00012 1.87348 A31 1.93096 0.00001 0.00004 -0.00004 0.00000 1.93096 A32 1.93395 -0.00002 0.00002 -0.00014 -0.00013 1.93382 A33 1.91905 -0.00002 -0.00002 -0.00002 -0.00004 1.91901 A34 1.89839 0.00001 -0.00004 0.00013 0.00009 1.89848 A35 1.89655 0.00001 0.00000 0.00002 0.00002 1.89657 A36 1.88387 0.00002 0.00000 0.00006 0.00006 1.88393 A37 1.89807 -0.00001 0.00009 -0.00020 -0.00011 1.89796 A38 1.94895 0.00012 0.00012 0.00011 0.00023 1.94918 D1 0.98919 0.00003 0.00009 0.00123 0.00132 0.99051 D2 -3.13560 -0.00002 0.00002 0.00096 0.00098 -3.13463 D3 -1.11581 0.00000 0.00013 0.00085 0.00098 -1.11483 D4 -1.10106 0.00003 0.00015 0.00108 0.00123 -1.09983 D5 1.05733 -0.00002 0.00008 0.00081 0.00089 1.05822 D6 3.07713 0.00000 0.00018 0.00071 0.00089 3.07802 D7 3.08289 0.00003 0.00013 0.00113 0.00127 3.08416 D8 -1.04190 -0.00001 0.00006 0.00086 0.00092 -1.04098 D9 0.97790 0.00000 0.00017 0.00076 0.00093 0.97882 D10 0.97701 0.00000 -0.00144 -0.00170 -0.00314 0.97387 D11 -1.02394 -0.00001 -0.00148 -0.00169 -0.00317 -1.02711 D12 3.13209 -0.00003 -0.00161 -0.00190 -0.00352 3.12858 D13 -1.16557 0.00000 -0.00150 -0.00130 -0.00281 -1.16838 D14 3.11665 0.00000 -0.00154 -0.00129 -0.00283 3.11383 D15 0.98951 -0.00002 -0.00167 -0.00151 -0.00318 0.98633 D16 3.08071 -0.00002 -0.00140 -0.00173 -0.00313 3.07758 D17 1.07975 -0.00002 -0.00144 -0.00171 -0.00315 1.07660 D18 -1.04740 -0.00004 -0.00157 -0.00193 -0.00350 -1.05090 D19 -1.16410 0.00000 0.00041 0.00013 0.00054 -1.16356 D20 3.01204 -0.00001 0.00043 0.00009 0.00052 3.01255 D21 0.93090 0.00000 0.00043 0.00011 0.00055 0.93145 D22 0.96873 0.00000 0.00047 -0.00021 0.00026 0.96899 D23 -1.13832 -0.00001 0.00048 -0.00025 0.00023 -1.13809 D24 3.06373 0.00000 0.00049 -0.00023 0.00026 3.06399 D25 3.05223 0.00002 0.00031 0.00041 0.00072 3.05295 D26 0.94518 0.00002 0.00033 0.00036 0.00069 0.94588 D27 -1.13595 0.00002 0.00033 0.00039 0.00072 -1.13523 D28 0.90167 0.00003 -0.00077 0.00328 0.00252 0.90419 D29 -1.19895 0.00000 -0.00083 0.00326 0.00244 -1.19651 D30 2.97658 0.00004 -0.00063 0.00298 0.00234 2.97893 D31 0.86172 0.00001 0.00068 -0.00045 0.00023 0.86196 D32 -1.19903 0.00002 0.00070 -0.00042 0.00028 -1.19874 D33 2.97793 0.00003 0.00069 -0.00032 0.00037 2.97830 D34 3.00614 -0.00001 0.00051 -0.00068 -0.00017 3.00597 D35 0.94539 -0.00001 0.00053 -0.00064 -0.00011 0.94527 D36 -1.16084 0.00000 0.00052 -0.00055 -0.00003 -1.16086 D37 -1.24801 -0.00001 0.00053 -0.00064 -0.00011 -1.24812 D38 2.97442 0.00000 0.00055 -0.00060 -0.00006 2.97437 D39 0.86820 0.00000 0.00054 -0.00051 0.00003 0.86823 D40 -1.10334 0.00000 0.00018 -0.00080 -0.00062 -1.10396 D41 1.05214 -0.00001 0.00036 -0.00131 -0.00095 1.05119 D42 3.11630 0.00000 0.00027 -0.00102 -0.00076 3.11554 D43 1.01181 0.00000 0.00017 -0.00070 -0.00052 1.01129 D44 -3.11589 0.00000 0.00036 -0.00121 -0.00085 -3.11674 D45 -1.05173 0.00000 0.00027 -0.00092 -0.00066 -1.05239 D46 3.05814 0.00000 0.00015 -0.00071 -0.00056 3.05758 D47 -1.06957 -0.00001 0.00033 -0.00122 -0.00089 -1.07045 D48 0.99459 0.00000 0.00024 -0.00093 -0.00069 0.99390 D49 -3.13753 -0.00001 0.00025 -0.00125 -0.00100 -3.13853 D50 1.02790 -0.00001 0.00026 -0.00129 -0.00103 1.02687 D51 -1.01725 0.00000 0.00025 -0.00117 -0.00092 -1.01817 Item Value Threshold Converged? Maximum Force 0.000312 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.006371 0.001800 NO RMS Displacement 0.002092 0.001200 NO Predicted change in Energy=-5.141310D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.840616 -1.953068 0.147492 2 6 0 -2.989940 -0.994008 -0.354685 3 1 0 -2.999056 -1.178686 -1.429336 4 1 0 -3.962238 -0.599033 -0.061933 5 6 0 -1.888828 -0.006849 0.022842 6 6 0 -0.518481 -0.612964 -0.320995 7 1 0 -0.510198 -0.884934 -1.380052 8 1 0 -0.422601 -1.551174 0.236953 9 6 0 0.671814 0.286220 -0.007117 10 1 0 0.585118 0.666083 1.011402 11 1 0 0.683677 1.147562 -0.676193 12 6 0 1.970921 -0.469211 -0.160574 13 1 0 2.054468 -1.296391 0.545355 14 1 0 2.114866 -0.848553 -1.173155 15 6 0 -2.111066 1.327938 -0.673470 16 1 0 -1.987504 1.224087 -1.751810 17 1 0 -1.407456 2.075171 -0.310529 18 1 0 -3.118487 1.689470 -0.471224 19 8 0 -1.956334 0.278970 1.419949 20 1 0 -1.968411 -0.548560 1.903405 21 8 0 3.056541 0.445614 0.115464 22 8 0 4.214727 -0.134268 -0.000694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092829 0.000000 3 H 1.763847 1.090442 0.000000 4 H 1.770680 1.089528 1.770172 0.000000 5 C 2.170071 1.526256 2.171320 2.157985 0.000000 6 C 2.721704 2.500888 2.775197 3.453516 1.537352 7 H 2.984150 2.685591 2.506619 3.706179 2.154012 8 H 2.452818 2.692898 3.090856 3.677626 2.140235 9 C 4.168391 3.894642 4.200470 4.718169 2.577533 10 H 4.397948 4.171707 4.712397 4.840559 2.747817 11 H 4.765816 4.264405 4.420540 5.001243 2.905012 12 C 5.044564 4.992318 5.178203 5.935399 3.891669 13 H 4.954934 5.132988 5.426912 6.087353 4.181570 14 H 5.246034 5.172050 5.130967 6.182902 4.262446 15 C 3.459946 2.503094 2.764603 2.741174 1.521807 16 H 3.798613 2.806561 2.626889 3.174748 2.162020 17 H 4.300052 3.453414 3.791109 3.706762 2.162791 18 H 3.705146 2.689082 3.026312 2.473193 2.152594 19 O 2.717186 2.416225 3.366075 2.643958 1.427640 20 H 2.411765 2.518117 3.544919 2.800079 1.958647 21 O 6.366409 6.233257 6.457168 7.098311 4.966888 22 O 7.287514 7.264413 7.427685 8.190392 6.104931 6 7 8 9 10 6 C 0.000000 7 H 1.093453 0.000000 8 H 1.095782 1.751073 0.000000 9 C 1.524419 2.157245 2.152517 0.000000 10 H 2.151551 3.053592 2.555680 1.090502 0.000000 11 H 2.161203 2.460039 3.056283 1.090740 1.757702 12 C 2.498704 2.795694 2.656618 1.510596 2.140764 13 H 2.799589 3.233265 2.509163 2.172927 2.495495 14 H 2.777804 2.633456 2.986775 2.174800 3.067009 15 C 2.535285 2.821142 3.459635 3.045263 3.247500 16 H 2.753183 2.601654 3.755819 3.315950 3.816424 17 H 2.831335 3.272793 3.797375 2.759669 2.775497 18 H 3.476177 3.775804 4.274470 4.068279 4.118518 19 O 2.427726 3.359463 2.664816 2.990607 2.603025 20 H 2.656012 3.608410 2.484315 3.364185 2.965052 21 O 3.753913 4.090055 4.013272 2.393189 2.638038 22 O 4.768123 4.979060 4.854782 3.567784 3.852138 11 12 13 14 15 11 H 0.000000 12 C 2.129980 0.000000 13 H 3.056821 1.090662 0.000000 14 H 2.505943 1.090844 1.776931 0.000000 15 C 2.800559 4.489479 5.071914 4.779676 0.000000 16 H 2.880627 4.590034 5.288413 4.632506 1.090353 17 H 2.316680 4.231997 4.907636 4.658223 1.088646 18 H 3.846053 5.537010 6.058735 5.858520 1.089269 19 O 3.481080 4.298972 4.396955 4.956830 2.346632 20 H 4.069978 4.447993 4.311277 5.121364 3.190906 21 O 2.598064 1.446262 2.055124 2.054790 5.301422 22 O 3.816766 2.274294 2.513049 2.508841 6.527353 16 17 18 19 20 16 H 0.000000 17 H 1.771466 0.000000 18 H 1.770764 1.761311 0.000000 19 O 3.309724 2.553852 2.629952 0.000000 20 H 4.062417 3.478526 3.459815 0.958479 0.000000 21 O 5.434622 4.771184 6.326322 5.182506 5.425427 22 O 6.586289 6.048683 7.571225 6.345942 6.482933 21 22 21 O 0.000000 22 O 1.300443 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 -2.836320 -1.951104 0.105223 2 6 0 -2.984080 -0.981951 -0.377669 3 1 0 -2.991786 -1.144850 -1.455847 4 1 0 -3.956463 -0.592108 -0.078392 5 6 0 -1.882667 -0.003614 0.021336 6 6 0 -0.512344 -0.603878 -0.332711 7 1 0 -0.502749 -0.854381 -1.397040 8 1 0 -0.418091 -1.553265 0.206285 9 6 0 0.678269 0.287709 0.001006 10 1 0 0.590413 0.646973 1.026874 11 1 0 0.691855 1.162395 -0.650494 12 6 0 1.976944 -0.465625 -0.165823 13 1 0 2.058744 -1.306988 0.523352 14 1 0 2.122041 -0.824540 -1.185661 15 6 0 -2.102732 1.345180 -0.648158 16 1 0 -1.977684 1.263048 -1.728198 17 1 0 -1.399007 2.084290 -0.269163 18 1 0 -3.110134 1.703449 -0.440095 19 8 0 -1.951967 0.253951 1.423839 20 1 0 -1.965466 -0.583177 1.890440 21 8 0 3.062951 0.442458 0.130228 22 8 0 4.220803 -0.135992 0.004037 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1080472 0.5808387 0.5721695 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 476.2672774433 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 = 476.2530539426 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.60D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r012-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000529 0.000103 0.000062 Ang= -0.06 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 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) = -462.045434764 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, 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 -0.000005056 0.000026039 -0.000012419 2 6 -0.000030667 -0.000006714 -0.000009583 3 1 -0.000001935 -0.000000599 0.000025380 4 1 0.000025944 -0.000022066 -0.000006472 5 6 0.000008148 -0.000013335 -0.000054890 6 6 -0.000022983 0.000018801 0.000011077 7 1 -0.000005027 0.000013830 0.000030754 8 1 0.000000662 0.000029722 -0.000011474 9 6 -0.000015032 -0.000008218 -0.000002487 10 1 0.000006557 -0.000020393 -0.000029139 11 1 0.000004891 -0.000031171 0.000017558 12 6 -0.000018498 -0.000038800 0.000001694 13 1 0.000006006 0.000043828 -0.000021683 14 1 -0.000010151 0.000030778 0.000035064 15 6 0.000027141 0.000014588 -0.000008876 16 1 -0.000006702 0.000004163 0.000027981 17 1 -0.000020828 -0.000015863 -0.000013732 18 1 0.000029782 -0.000017632 0.000001706 19 8 -0.000026419 -0.000053398 0.000048607 20 1 0.000032287 0.000051413 -0.000022915 21 8 -0.000049493 0.000025718 -0.000006732 22 8 0.000071371 -0.000030691 0.000000581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071371 RMS 0.000025512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077501 RMS 0.000017516 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= -5.54D-07 DEPred=-5.14D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 1.14D-02 DXMaxT set to 3.21D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00276 0.00292 0.00345 0.00415 0.00446 Eigenvalues --- 0.00643 0.00884 0.03479 0.03753 0.04456 Eigenvalues --- 0.04769 0.04929 0.05259 0.05303 0.05507 Eigenvalues --- 0.05573 0.05585 0.05672 0.06016 0.07187 Eigenvalues --- 0.08058 0.08644 0.11303 0.11982 0.12424 Eigenvalues --- 0.13589 0.15932 0.15985 0.15993 0.16000 Eigenvalues --- 0.16002 0.16034 0.16463 0.16573 0.17032 Eigenvalues --- 0.21845 0.22447 0.23783 0.26889 0.28403 Eigenvalues --- 0.29175 0.29694 0.30229 0.31269 0.33680 Eigenvalues --- 0.33886 0.33992 0.34202 0.34245 0.34266 Eigenvalues --- 0.34284 0.34295 0.34366 0.34406 0.34568 Eigenvalues --- 0.36138 0.36963 0.39471 0.53459 0.54986 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-6.76887368D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.17732 -0.14925 -0.03981 0.01132 0.00042 Iteration 1 RMS(Cart)= 0.00058266 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06515 -0.00003 -0.00001 -0.00007 -0.00008 2.06507 R2 2.06064 -0.00002 0.00000 -0.00005 -0.00006 2.06058 R3 2.05891 -0.00003 0.00001 -0.00007 -0.00007 2.05884 R4 2.88421 0.00001 -0.00005 0.00011 0.00006 2.88426 R5 2.90518 -0.00005 0.00003 -0.00013 -0.00010 2.90507 R6 2.87580 -0.00002 -0.00002 -0.00002 -0.00004 2.87575 R7 2.69785 0.00002 -0.00006 -0.00003 -0.00009 2.69776 R8 2.06633 -0.00003 -0.00001 -0.00009 -0.00010 2.06623 R9 2.07073 -0.00003 0.00000 -0.00006 -0.00006 2.07067 R10 2.88073 -0.00002 0.00000 -0.00006 -0.00006 2.88067 R11 2.06075 -0.00003 -0.00001 -0.00007 -0.00009 2.06066 R12 2.06120 -0.00004 -0.00001 -0.00007 -0.00008 2.06112 R13 2.85461 -0.00002 0.00001 -0.00002 -0.00001 2.85461 R14 2.06105 -0.00005 0.00000 -0.00009 -0.00009 2.06096 R15 2.06140 -0.00004 0.00000 -0.00008 -0.00008 2.06132 R16 2.73304 0.00001 -0.00004 -0.00011 -0.00015 2.73289 R17 2.06047 -0.00003 0.00000 -0.00007 -0.00007 2.06040 R18 2.05724 -0.00003 -0.00001 -0.00005 -0.00006 2.05718 R19 2.05842 -0.00003 0.00000 -0.00007 -0.00008 2.05834 R20 1.81126 -0.00006 0.00001 -0.00007 -0.00006 1.81121 R21 2.45748 0.00008 0.00011 0.00016 0.00027 2.45775 A1 1.88113 0.00000 0.00004 -0.00001 0.00003 1.88117 A2 1.89295 -0.00001 0.00002 -0.00008 -0.00007 1.89288 A3 1.93411 0.00000 -0.00002 -0.00004 -0.00006 1.93405 A4 1.89520 0.00000 0.00002 0.00002 0.00004 1.89524 A5 1.93836 0.00001 -0.00003 0.00007 0.00004 1.93840 A6 1.92078 0.00001 -0.00002 0.00004 0.00002 1.92080 A7 1.91002 0.00001 -0.00002 0.00003 0.00001 1.91002 A8 1.92705 0.00000 -0.00005 0.00010 0.00005 1.92710 A9 1.91499 0.00000 -0.00005 0.00009 0.00004 1.91503 A10 1.95373 -0.00001 0.00002 -0.00014 -0.00012 1.95361 A11 1.91766 -0.00001 0.00008 -0.00010 -0.00002 1.91765 A12 1.83928 0.00000 0.00002 0.00002 0.00005 1.83932 A13 1.89804 -0.00001 -0.00003 -0.00006 -0.00009 1.89795 A14 1.87725 0.00000 0.00001 -0.00001 0.00000 1.87725 A15 2.00137 0.00002 0.00002 0.00003 0.00005 2.00142 A16 1.85411 0.00001 0.00000 0.00004 0.00004 1.85415 A17 1.91795 0.00000 -0.00002 0.00003 0.00001 1.91796 A18 1.90908 -0.00001 0.00001 -0.00002 -0.00001 1.90907 A19 1.91315 -0.00001 0.00000 0.00002 0.00002 1.91317 A20 1.92622 -0.00001 0.00000 -0.00004 -0.00005 1.92618 A21 1.93436 0.00003 0.00001 0.00010 0.00010 1.93446 A22 1.87414 0.00001 0.00001 0.00003 0.00004 1.87417 A23 1.91501 -0.00001 0.00001 -0.00005 -0.00004 1.91496 A24 1.89995 -0.00001 -0.00002 -0.00005 -0.00008 1.89988 A25 1.95995 0.00000 -0.00001 0.00001 0.00000 1.95995 A26 1.96242 -0.00001 0.00000 -0.00013 -0.00013 1.96229 A27 1.88581 0.00003 0.00001 0.00010 0.00011 1.88592 A28 1.90388 0.00001 -0.00003 0.00002 -0.00001 1.90387 A29 1.87412 -0.00002 0.00001 0.00000 0.00001 1.87414 A30 1.87348 -0.00001 0.00002 0.00001 0.00003 1.87351 A31 1.93096 0.00000 0.00000 0.00002 0.00002 1.93098 A32 1.93382 0.00001 -0.00002 0.00006 0.00004 1.93386 A33 1.91901 -0.00002 -0.00002 -0.00010 -0.00012 1.91890 A34 1.89848 0.00000 0.00003 0.00001 0.00004 1.89852 A35 1.89657 0.00000 0.00001 0.00000 0.00000 1.89658 A36 1.88393 0.00000 0.00001 0.00001 0.00002 1.88394 A37 1.89796 0.00001 -0.00005 0.00009 0.00003 1.89799 A38 1.94918 0.00001 0.00003 0.00003 0.00006 1.94924 D1 0.99051 0.00000 0.00024 -0.00013 0.00011 0.99062 D2 -3.13463 0.00000 0.00022 -0.00023 -0.00001 -3.13463 D3 -1.11483 0.00000 0.00019 -0.00009 0.00010 -1.11472 D4 -1.09983 0.00000 0.00023 -0.00014 0.00008 -1.09975 D5 1.05822 0.00000 0.00020 -0.00024 -0.00003 1.05819 D6 3.07802 0.00001 0.00018 -0.00010 0.00008 3.07810 D7 3.08416 0.00000 0.00023 -0.00024 0.00000 3.08416 D8 -1.04098 -0.00001 0.00021 -0.00033 -0.00012 -1.04110 D9 0.97882 0.00000 0.00018 -0.00019 -0.00001 0.97881 D10 0.97387 0.00000 -0.00031 0.00046 0.00015 0.97403 D11 -1.02711 0.00000 -0.00031 0.00046 0.00015 -1.02696 D12 3.12858 0.00000 -0.00034 0.00047 0.00013 3.12871 D13 -1.16838 0.00000 -0.00025 0.00041 0.00016 -1.16821 D14 3.11383 0.00000 -0.00025 0.00041 0.00016 3.11399 D15 0.98633 0.00000 -0.00028 0.00042 0.00014 0.98647 D16 3.07758 0.00000 -0.00034 0.00053 0.00019 3.07777 D17 1.07660 0.00000 -0.00034 0.00053 0.00019 1.07679 D18 -1.05090 0.00000 -0.00037 0.00054 0.00017 -1.05073 D19 -1.16356 0.00000 0.00000 0.00062 0.00062 -1.16294 D20 3.01255 0.00000 -0.00002 0.00055 0.00053 3.01309 D21 0.93145 0.00000 -0.00001 0.00057 0.00056 0.93201 D22 0.96899 0.00001 -0.00005 0.00063 0.00058 0.96957 D23 -1.13809 0.00000 -0.00007 0.00056 0.00049 -1.13759 D24 3.06399 0.00001 -0.00005 0.00058 0.00052 3.06452 D25 3.05295 0.00000 0.00007 0.00045 0.00052 3.05348 D26 0.94588 -0.00001 0.00005 0.00038 0.00044 0.94631 D27 -1.13523 0.00000 0.00007 0.00040 0.00047 -1.13476 D28 0.90419 0.00002 0.00049 0.00247 0.00296 0.90715 D29 -1.19651 0.00001 0.00050 0.00244 0.00294 -1.19357 D30 2.97893 0.00002 0.00043 0.00265 0.00307 2.98200 D31 0.86196 0.00000 -0.00005 -0.00008 -0.00014 0.86182 D32 -1.19874 0.00000 -0.00006 -0.00011 -0.00017 -1.19891 D33 2.97830 0.00000 -0.00003 -0.00008 -0.00011 2.97819 D34 3.00597 0.00000 -0.00009 -0.00012 -0.00021 3.00576 D35 0.94527 0.00000 -0.00010 -0.00014 -0.00024 0.94503 D36 -1.16086 0.00000 -0.00007 -0.00011 -0.00018 -1.16105 D37 -1.24812 0.00000 -0.00009 -0.00007 -0.00016 -1.24829 D38 2.97437 0.00000 -0.00010 -0.00010 -0.00019 2.97417 D39 0.86823 0.00000 -0.00007 -0.00007 -0.00014 0.86809 D40 -1.10396 0.00000 -0.00013 -0.00058 -0.00071 -1.10468 D41 1.05119 0.00000 -0.00018 -0.00065 -0.00082 1.05037 D42 3.11554 0.00000 -0.00015 -0.00065 -0.00080 3.11475 D43 1.01129 0.00000 -0.00012 -0.00053 -0.00065 1.01064 D44 -3.11674 0.00000 -0.00016 -0.00060 -0.00076 -3.11750 D45 -1.05239 0.00000 -0.00013 -0.00060 -0.00073 -1.05312 D46 3.05758 0.00000 -0.00012 -0.00056 -0.00067 3.05690 D47 -1.07045 0.00000 -0.00016 -0.00062 -0.00079 -1.07124 D48 0.99390 0.00000 -0.00013 -0.00063 -0.00076 0.99314 D49 -3.13853 0.00000 -0.00019 -0.00092 -0.00112 -3.13965 D50 1.02687 -0.00001 -0.00020 -0.00099 -0.00119 1.02568 D51 -1.01817 -0.00001 -0.00018 -0.00101 -0.00119 -1.01936 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.004866 0.001800 NO RMS Displacement 0.000583 0.001200 YES Predicted change in Energy=-1.378089D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.840740 -1.953038 0.147309 2 6 0 -2.990077 -0.994032 -0.354881 3 1 0 -2.999150 -1.178699 -1.429504 4 1 0 -3.962366 -0.599143 -0.062117 5 6 0 -1.888977 -0.006853 0.022754 6 6 0 -0.518650 -0.612865 -0.321107 7 1 0 -0.510378 -0.884552 -1.380184 8 1 0 -0.422806 -1.551174 0.236622 9 6 0 0.671637 0.286193 -0.006996 10 1 0 0.584857 0.665959 1.011503 11 1 0 0.683614 1.147534 -0.676002 12 6 0 1.970793 -0.469162 -0.160357 13 1 0 2.054587 -1.295942 0.545936 14 1 0 2.114383 -0.849019 -1.172752 15 6 0 -2.111089 1.327946 -0.673524 16 1 0 -1.988045 1.224018 -1.751881 17 1 0 -1.407172 2.075002 -0.310909 18 1 0 -3.118309 1.689670 -0.470837 19 8 0 -1.956470 0.278869 1.419833 20 1 0 -1.965836 -0.548614 1.903370 21 8 0 3.056413 0.445793 0.114835 22 8 0 4.214697 -0.134474 -0.000015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092790 0.000000 3 H 1.763812 1.090412 0.000000 4 H 1.770575 1.089492 1.770145 0.000000 5 C 2.170023 1.526287 2.171349 2.157997 0.000000 6 C 2.721686 2.500876 2.775175 3.453469 1.537299 7 H 2.984205 2.685542 2.506580 3.706073 2.153863 8 H 2.452728 2.692799 3.090674 3.677512 2.140170 9 C 4.168303 3.894631 4.200490 4.718140 2.577500 10 H 4.397805 4.171658 4.712365 4.840494 2.747755 11 H 4.765759 4.264438 4.420620 5.001287 2.905012 12 C 5.044541 4.992350 5.178273 5.935396 3.891669 13 H 4.955290 5.133347 5.427372 6.087609 4.181766 14 H 5.245441 5.171600 5.130578 6.182461 4.262085 15 C 3.459915 2.503145 2.764675 2.741299 1.521784 16 H 3.798380 2.806318 2.626653 3.174454 2.161987 17 H 4.300021 3.453475 3.791071 3.707016 2.162773 18 H 3.705194 2.689264 3.026678 2.473489 2.152458 19 O 2.717105 2.416243 3.366067 2.643994 1.427593 20 H 2.412802 2.519358 3.545814 2.802111 1.958604 21 O 6.366463 6.233279 6.457073 7.098342 4.966915 22 O 7.287528 7.264540 7.427883 8.190491 6.105051 6 7 8 9 10 6 C 0.000000 7 H 1.093402 0.000000 8 H 1.095751 1.751034 0.000000 9 C 1.524386 2.157186 2.152457 0.000000 10 H 2.151504 3.053489 2.555680 1.090456 0.000000 11 H 2.161110 2.459850 3.056153 1.090697 1.757653 12 C 2.498763 2.795843 2.656625 1.510592 2.140695 13 H 2.799983 3.233918 2.509640 2.172886 2.495178 14 H 2.777396 2.633184 2.986081 2.174674 3.066851 15 C 2.535115 2.820778 3.459480 3.045172 3.247410 16 H 2.753249 2.601485 3.755770 3.316330 3.816746 17 H 2.830937 3.272086 3.797093 2.759283 2.775311 18 H 3.475962 3.775557 4.274261 4.067995 4.118101 19 O 2.427630 3.359289 2.664802 2.990458 2.602866 20 H 2.654576 3.607346 2.482764 3.361944 2.962541 21 O 3.753914 4.089853 4.013436 2.393213 2.638385 22 O 4.768284 4.979340 4.854840 3.567953 3.852220 11 12 13 14 15 11 H 0.000000 12 C 2.129889 0.000000 13 H 3.056677 1.090612 0.000000 14 H 2.506010 1.090804 1.776852 0.000000 15 C 2.800521 4.489398 5.071955 4.779437 0.000000 16 H 2.881168 4.590448 5.288954 4.632795 1.090318 17 H 2.316220 4.231557 4.907261 4.657683 1.088614 18 H 3.845858 5.536778 6.058593 5.858215 1.089228 19 O 3.480969 4.298831 4.396851 4.956356 2.346617 20 H 4.068128 4.445484 4.308704 5.118687 3.191075 21 O 2.597698 1.446182 2.055028 2.054711 5.301205 22 O 3.816943 2.274386 2.512598 2.509424 6.527469 16 17 18 19 20 16 H 0.000000 17 H 1.771437 0.000000 18 H 1.770706 1.761263 0.000000 19 O 3.309693 2.554072 2.629612 0.000000 20 H 4.062459 3.478289 3.460486 0.958449 0.000000 21 O 5.434779 4.770656 6.325933 5.182651 5.423162 22 O 6.586999 6.048458 7.571139 6.345875 6.480230 21 22 21 O 0.000000 22 O 1.300586 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 -2.836350 -1.951104 0.104624 2 6 0 -2.984158 -0.981851 -0.377963 3 1 0 -2.991893 -1.144396 -1.456164 4 1 0 -3.956513 -0.592192 -0.078487 5 6 0 -1.882733 -0.003622 0.021387 6 6 0 -0.512452 -0.603667 -0.332965 7 1 0 -0.502939 -0.853547 -1.397388 8 1 0 -0.418197 -1.553320 0.205501 9 6 0 0.678173 0.287686 0.001186 10 1 0 0.590302 0.646526 1.027153 11 1 0 0.691827 1.162577 -0.649966 12 6 0 1.976888 -0.465519 -0.165872 13 1 0 2.058982 -1.306708 0.523401 14 1 0 2.121560 -0.824627 -1.185659 15 6 0 -2.102719 1.345396 -0.647627 16 1 0 -1.978263 1.263532 -1.727721 17 1 0 -1.398663 2.084216 -0.268773 18 1 0 -3.109908 1.703779 -0.438938 19 8 0 -1.951926 0.253400 1.423947 20 1 0 -1.962681 -0.583833 1.890369 21 8 0 3.062914 0.442619 0.129552 22 8 0 4.220855 -0.136200 0.004399 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1081855 0.5808433 0.5721739 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 476.2722577750 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 = 476.2580337421 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.60D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r012-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000152 -0.000017 0.000000 Ang= -0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 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) = -462.045434946 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, 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 -0.000001930 0.000005050 -0.000003452 2 6 -0.000007948 0.000010124 0.000006466 3 1 -0.000001355 -0.000002189 0.000004513 4 1 0.000008512 -0.000008774 -0.000002561 5 6 0.000022537 -0.000018974 -0.000070682 6 6 -0.000012706 0.000009550 0.000015355 7 1 0.000003165 -0.000002324 0.000003338 8 1 0.000004262 0.000003652 -0.000005241 9 6 0.000007184 -0.000002497 -0.000004999 10 1 0.000001224 -0.000001860 -0.000004813 11 1 0.000003684 -0.000005337 0.000004352 12 6 -0.000033939 -0.000063123 -0.000009595 13 1 0.000006119 0.000017744 -0.000003921 14 1 -0.000001226 0.000017339 0.000006577 15 6 0.000005631 0.000003833 0.000012956 16 1 -0.000003427 -0.000000180 0.000009208 17 1 -0.000010850 -0.000002326 -0.000006770 18 1 0.000004218 -0.000000142 0.000000275 19 8 -0.000029162 -0.000009516 0.000051400 20 1 0.000016533 0.000019345 -0.000008135 21 8 0.000077247 0.000012856 -0.000000731 22 8 -0.000057772 0.000017750 0.000006461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077247 RMS 0.000020451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059623 RMS 0.000009916 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= -1.82D-07 DEPred=-1.38D-07 R= 1.32D+00 Trust test= 1.32D+00 RLast= 6.28D-03 DXMaxT set to 3.21D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00243 0.00283 0.00325 0.00357 0.00449 Eigenvalues --- 0.00564 0.00880 0.03473 0.03753 0.04471 Eigenvalues --- 0.04804 0.04926 0.05281 0.05300 0.05507 Eigenvalues --- 0.05569 0.05573 0.05674 0.06018 0.07432 Eigenvalues --- 0.08052 0.08682 0.11305 0.11990 0.12422 Eigenvalues --- 0.13572 0.15906 0.15974 0.16000 0.16000 Eigenvalues --- 0.16027 0.16043 0.16460 0.16701 0.17176 Eigenvalues --- 0.21848 0.22596 0.23575 0.27359 0.28379 Eigenvalues --- 0.29211 0.29547 0.30399 0.31479 0.33676 Eigenvalues --- 0.33906 0.33978 0.34203 0.34243 0.34252 Eigenvalues --- 0.34280 0.34301 0.34346 0.34418 0.34607 Eigenvalues --- 0.35039 0.37071 0.39949 0.53966 0.67123 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.10359010D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.33541 -0.28577 -0.03432 -0.02235 0.00702 Iteration 1 RMS(Cart)= 0.00045330 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06507 -0.00001 -0.00003 -0.00001 -0.00004 2.06504 R2 2.06058 0.00000 -0.00002 0.00000 -0.00002 2.06056 R3 2.05884 -0.00001 -0.00002 -0.00002 -0.00004 2.05880 R4 2.88426 0.00000 -0.00001 0.00001 0.00000 2.88427 R5 2.90507 0.00000 -0.00002 0.00001 -0.00001 2.90506 R6 2.87575 0.00000 -0.00002 0.00000 -0.00002 2.87573 R7 2.69776 0.00004 -0.00005 0.00010 0.00005 2.69781 R8 2.06623 0.00000 -0.00004 0.00000 -0.00003 2.06620 R9 2.07067 -0.00001 -0.00002 0.00001 -0.00002 2.07065 R10 2.88067 -0.00001 -0.00002 0.00000 -0.00003 2.88065 R11 2.06066 -0.00001 -0.00003 0.00000 -0.00003 2.06063 R12 2.06112 -0.00001 -0.00003 0.00000 -0.00003 2.06109 R13 2.85461 -0.00001 0.00000 -0.00001 -0.00001 2.85459 R14 2.06096 -0.00001 -0.00003 -0.00002 -0.00006 2.06090 R15 2.06132 -0.00001 -0.00003 -0.00001 -0.00004 2.06128 R16 2.73289 0.00003 -0.00006 0.00006 0.00000 2.73289 R17 2.06040 -0.00001 -0.00002 -0.00002 -0.00004 2.06036 R18 2.05718 -0.00001 -0.00002 -0.00002 -0.00004 2.05714 R19 2.05834 0.00000 -0.00003 0.00001 -0.00002 2.05832 R20 1.81121 -0.00002 -0.00002 -0.00002 -0.00004 1.81117 R21 2.45775 -0.00006 0.00013 -0.00011 0.00002 2.45777 A1 1.88117 0.00000 0.00003 -0.00001 0.00002 1.88118 A2 1.89288 0.00000 -0.00002 -0.00003 -0.00005 1.89284 A3 1.93405 0.00000 -0.00003 0.00000 -0.00003 1.93401 A4 1.89524 0.00000 0.00002 0.00000 0.00002 1.89526 A5 1.93840 0.00000 0.00000 0.00003 0.00002 1.93842 A6 1.92080 0.00001 0.00000 0.00002 0.00002 1.92082 A7 1.91002 0.00000 -0.00001 0.00000 -0.00001 1.91001 A8 1.92710 0.00000 0.00000 -0.00002 -0.00002 1.92708 A9 1.91503 0.00000 -0.00001 -0.00006 -0.00008 1.91495 A10 1.95361 0.00001 -0.00002 0.00010 0.00008 1.95368 A11 1.91765 0.00000 0.00002 0.00006 0.00008 1.91773 A12 1.83932 -0.00001 0.00002 -0.00008 -0.00006 1.83926 A13 1.89795 0.00000 -0.00003 0.00001 -0.00002 1.89793 A14 1.87725 0.00000 0.00000 0.00002 0.00002 1.87728 A15 2.00142 0.00002 0.00003 0.00009 0.00013 2.00154 A16 1.85415 0.00000 0.00001 -0.00007 -0.00006 1.85409 A17 1.91796 -0.00001 0.00000 -0.00004 -0.00004 1.91792 A18 1.90907 -0.00001 -0.00001 -0.00003 -0.00004 1.90903 A19 1.91317 0.00000 0.00001 0.00002 0.00002 1.91319 A20 1.92618 0.00000 -0.00001 0.00003 0.00002 1.92619 A21 1.93446 0.00000 0.00004 -0.00004 0.00000 1.93446 A22 1.87417 0.00000 0.00002 -0.00001 0.00000 1.87418 A23 1.91496 0.00000 -0.00001 0.00001 0.00000 1.91496 A24 1.89988 0.00000 -0.00003 -0.00001 -0.00005 1.89983 A25 1.95995 0.00000 0.00000 0.00005 0.00005 1.95999 A26 1.96229 0.00000 -0.00004 -0.00002 -0.00007 1.96222 A27 1.88592 0.00000 0.00004 -0.00006 -0.00002 1.88589 A28 1.90387 0.00001 -0.00001 0.00008 0.00007 1.90395 A29 1.87414 0.00000 0.00001 -0.00003 -0.00002 1.87411 A30 1.87351 0.00000 0.00001 -0.00002 -0.00001 1.87350 A31 1.93098 0.00000 0.00000 -0.00003 -0.00002 1.93095 A32 1.93386 0.00001 0.00001 0.00007 0.00008 1.93394 A33 1.91890 0.00000 -0.00005 0.00001 -0.00004 1.91886 A34 1.89852 0.00000 0.00002 0.00000 0.00002 1.89854 A35 1.89658 0.00000 0.00000 -0.00002 -0.00002 1.89656 A36 1.88394 -0.00001 0.00001 -0.00003 -0.00002 1.88392 A37 1.89799 0.00000 -0.00001 0.00004 0.00002 1.89801 A38 1.94924 -0.00002 0.00003 -0.00013 -0.00010 1.94914 D1 0.99062 0.00000 0.00011 0.00001 0.00012 0.99073 D2 -3.13463 0.00001 0.00007 0.00012 0.00019 -3.13444 D3 -1.11472 0.00000 0.00009 -0.00002 0.00007 -1.11466 D4 -1.09975 0.00000 0.00009 0.00001 0.00010 -1.09965 D5 1.05819 0.00001 0.00006 0.00012 0.00018 1.05837 D6 3.07810 0.00000 0.00008 -0.00003 0.00005 3.07815 D7 3.08416 0.00000 0.00007 -0.00002 0.00005 3.08420 D8 -1.04110 0.00001 0.00003 0.00009 0.00012 -1.04097 D9 0.97881 0.00000 0.00005 -0.00005 0.00000 0.97881 D10 0.97403 0.00000 0.00003 -0.00025 -0.00022 0.97380 D11 -1.02696 0.00000 0.00003 -0.00019 -0.00015 -1.02711 D12 3.12871 0.00000 0.00003 -0.00023 -0.00021 3.12850 D13 -1.16821 0.00000 0.00005 -0.00030 -0.00024 -1.16846 D14 3.11399 0.00000 0.00006 -0.00023 -0.00017 3.11381 D15 0.98647 0.00000 0.00005 -0.00028 -0.00023 0.98624 D16 3.07777 0.00000 0.00003 -0.00029 -0.00027 3.07750 D17 1.07679 0.00000 0.00003 -0.00023 -0.00020 1.07659 D18 -1.05073 0.00000 0.00002 -0.00027 -0.00025 -1.05098 D19 -1.16294 0.00000 0.00018 0.00021 0.00039 -1.16255 D20 3.01309 0.00000 0.00014 0.00019 0.00033 3.01341 D21 0.93201 0.00000 0.00015 0.00017 0.00033 0.93234 D22 0.96957 0.00000 0.00015 0.00027 0.00042 0.96999 D23 -1.13759 0.00000 0.00011 0.00024 0.00035 -1.13724 D24 3.06452 0.00000 0.00013 0.00023 0.00035 3.06487 D25 3.05348 0.00000 0.00018 0.00034 0.00052 3.05400 D26 0.94631 0.00000 0.00014 0.00032 0.00046 0.94677 D27 -1.13476 0.00000 0.00015 0.00030 0.00046 -1.13430 D28 0.90715 0.00001 0.00115 0.00126 0.00240 0.90956 D29 -1.19357 0.00001 0.00115 0.00126 0.00241 -1.19116 D30 2.98200 0.00000 0.00115 0.00116 0.00231 2.98431 D31 0.86182 0.00000 -0.00009 -0.00007 -0.00016 0.86166 D32 -1.19891 0.00000 -0.00011 -0.00008 -0.00019 -1.19910 D33 2.97819 0.00000 -0.00008 -0.00007 -0.00014 2.97805 D34 3.00576 0.00000 -0.00012 -0.00002 -0.00013 3.00563 D35 0.94503 0.00000 -0.00013 -0.00003 -0.00017 0.94487 D36 -1.16105 0.00000 -0.00010 -0.00002 -0.00012 -1.16117 D37 -1.24829 0.00000 -0.00011 -0.00015 -0.00025 -1.24854 D38 2.97417 -0.00001 -0.00012 -0.00016 -0.00028 2.97389 D39 0.86809 0.00000 -0.00009 -0.00014 -0.00023 0.86786 D40 -1.10468 0.00000 -0.00028 -0.00016 -0.00044 -1.10512 D41 1.05037 0.00001 -0.00033 -0.00003 -0.00036 1.05001 D42 3.11475 0.00000 -0.00031 -0.00011 -0.00043 3.11432 D43 1.01064 0.00000 -0.00026 -0.00015 -0.00041 1.01023 D44 -3.11750 0.00000 -0.00030 -0.00003 -0.00033 -3.11783 D45 -1.05312 0.00000 -0.00029 -0.00011 -0.00039 -1.05352 D46 3.05690 -0.00001 -0.00026 -0.00017 -0.00043 3.05647 D47 -1.07124 0.00000 -0.00031 -0.00004 -0.00035 -1.07159 D48 0.99314 0.00000 -0.00029 -0.00012 -0.00042 0.99272 D49 -3.13965 0.00000 -0.00043 -0.00055 -0.00098 -3.14063 D50 1.02568 0.00000 -0.00046 -0.00055 -0.00101 1.02467 D51 -1.01936 -0.00001 -0.00046 -0.00062 -0.00108 -1.02044 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.003319 0.001800 NO RMS Displacement 0.000453 0.001200 YES Predicted change in Energy=-5.178212D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.840814 -1.953017 0.147069 2 6 0 -2.990102 -0.994033 -0.355134 3 1 0 -2.999021 -1.178683 -1.429750 4 1 0 -3.962427 -0.599214 -0.062477 5 6 0 -1.889076 -0.006846 0.022706 6 6 0 -0.518703 -0.612778 -0.321090 7 1 0 -0.510431 -0.884552 -1.380128 8 1 0 -0.422790 -1.551058 0.236660 9 6 0 0.671620 0.286255 -0.007110 10 1 0 0.584836 0.666253 1.011283 11 1 0 0.683729 1.147427 -0.676302 12 6 0 1.970727 -0.469214 -0.160259 13 1 0 2.054670 -1.295574 0.546462 14 1 0 2.114102 -0.849559 -1.172480 15 6 0 -2.111257 1.328030 -0.673379 16 1 0 -1.988549 1.224163 -1.751758 17 1 0 -1.407241 2.075037 -0.310920 18 1 0 -3.118396 1.689773 -0.470387 19 8 0 -1.956837 0.278718 1.419831 20 1 0 -1.964080 -0.548757 1.903379 21 8 0 3.056390 0.445896 0.114237 22 8 0 4.214568 -0.134849 0.000643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092770 0.000000 3 H 1.763798 1.090401 0.000000 4 H 1.770510 1.089470 1.770133 0.000000 5 C 2.169989 1.526289 2.171361 2.157994 0.000000 6 C 2.721693 2.500865 2.775131 3.453447 1.537294 7 H 2.984063 2.685399 2.506404 3.705928 2.153828 8 H 2.452842 2.692877 3.090720 3.677569 2.140178 9 C 4.168369 3.894671 4.200423 4.718210 2.577588 10 H 4.398012 4.171789 4.712373 4.840657 2.747833 11 H 4.765826 4.264509 4.420534 5.001430 2.905217 12 C 5.044506 4.992318 5.178161 5.935383 3.891701 13 H 4.955553 5.133568 5.427603 6.087789 4.181898 14 H 5.245000 5.171250 5.130160 6.182150 4.261933 15 C 3.459863 2.503122 2.764748 2.741222 1.521773 16 H 3.798206 2.806075 2.626482 3.174046 2.161944 17 H 4.300012 3.453490 3.791074 3.707063 2.162802 18 H 3.705162 2.689341 3.026990 2.473508 2.152414 19 O 2.716980 2.416202 3.366048 2.643935 1.427619 20 H 2.413552 2.520292 3.546500 2.803663 1.958627 21 O 6.366543 6.233279 6.456869 7.098399 4.966990 22 O 7.287358 7.264437 7.427751 8.190413 6.105026 6 7 8 9 10 6 C 0.000000 7 H 1.093385 0.000000 8 H 1.095743 1.750975 0.000000 9 C 1.524372 2.157130 2.152411 0.000000 10 H 2.151496 3.053433 2.555742 1.090438 0.000000 11 H 2.161097 2.459742 3.056093 1.090679 1.757626 12 C 2.498747 2.795841 2.656474 1.510585 2.140675 13 H 2.800197 3.234258 2.509792 2.172890 2.495042 14 H 2.777155 2.632966 2.985565 2.174607 3.066783 15 C 2.535166 2.820932 3.459513 3.045260 3.247298 16 H 2.753472 2.601849 3.755963 3.316619 3.816801 17 H 2.830893 3.272101 3.797045 2.759295 2.775115 18 H 3.475979 3.775747 4.274247 4.068010 4.117871 19 O 2.427716 3.359325 2.664822 2.990820 2.603305 20 H 2.653578 3.606560 2.481559 3.360673 2.961259 21 O 3.753877 4.089673 4.013416 2.393186 2.638527 22 O 4.768205 4.979377 4.854528 3.567894 3.852027 11 12 13 14 15 11 H 0.000000 12 C 2.129834 0.000000 13 H 3.056613 1.090583 0.000000 14 H 2.506015 1.090785 1.776858 0.000000 15 C 2.800816 4.489540 5.072105 4.779607 0.000000 16 H 2.881591 4.590889 5.289471 4.633317 1.090297 17 H 2.316489 4.231617 4.907235 4.657832 1.088593 18 H 3.846127 5.536838 6.058621 5.858342 1.089217 19 O 3.481525 4.299052 4.396972 4.956373 2.346578 20 H 4.067270 4.443831 4.306891 5.116929 3.191186 21 O 2.597425 1.446181 2.054989 2.054690 5.301232 22 O 3.816976 2.274316 2.512043 2.509778 6.527662 16 17 18 19 20 16 H 0.000000 17 H 1.771418 0.000000 18 H 1.770667 1.761223 0.000000 19 O 3.309660 2.554275 2.629300 0.000000 20 H 4.062495 3.478144 3.460957 0.958429 0.000000 21 O 5.434983 4.770625 6.325898 5.183143 5.421760 22 O 6.587601 6.048587 7.571227 6.345973 6.478226 21 22 21 O 0.000000 22 O 1.300594 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 -2.836274 -1.951166 0.104159 2 6 0 -2.984084 -0.981857 -0.378270 3 1 0 -2.991699 -1.144199 -1.456492 4 1 0 -3.956476 -0.592350 -0.078799 5 6 0 -1.882751 -0.003655 0.021413 6 6 0 -0.512417 -0.603512 -0.333026 7 1 0 -0.502934 -0.853298 -1.397455 8 1 0 -0.418041 -1.553226 0.205295 9 6 0 0.678225 0.287801 0.001104 10 1 0 0.590375 0.646696 1.027033 11 1 0 0.691958 1.162639 -0.650087 12 6 0 1.976911 -0.465450 -0.165922 13 1 0 2.059208 -1.306343 0.523640 14 1 0 2.121342 -0.824867 -1.185613 15 6 0 -2.102878 1.345544 -0.647166 16 1 0 -1.978794 1.263932 -1.727301 17 1 0 -1.398734 2.084278 -0.268368 18 1 0 -3.109990 1.703870 -0.438073 19 8 0 -1.952170 0.252965 1.424062 20 1 0 -1.960757 -0.584342 1.890354 21 8 0 3.062960 0.442846 0.128926 22 8 0 4.220808 -0.136416 0.004876 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1081135 0.5808359 0.5721633 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 476.2716207644 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 = 476.2573965461 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.60D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r012-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000093 -0.000005 -0.000010 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 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) = -462.045435011 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, 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 -0.000000017 -0.000004953 0.000000314 2 6 0.000001863 0.000004811 0.000005276 3 1 -0.000001854 -0.000002845 -0.000004625 4 1 -0.000000680 -0.000000968 0.000000948 5 6 0.000012032 -0.000015001 -0.000045406 6 6 -0.000013909 0.000012050 0.000013218 7 1 0.000000984 -0.000004243 -0.000006583 8 1 -0.000000763 -0.000004855 -0.000000027 9 6 0.000003555 -0.000002690 -0.000003362 10 1 0.000000725 0.000005051 0.000007009 11 1 -0.000001808 0.000005422 -0.000001927 12 6 -0.000042944 -0.000035783 -0.000005063 13 1 0.000005056 0.000003102 0.000002129 14 1 0.000003504 0.000007265 -0.000004288 15 6 0.000002113 -0.000005058 0.000013776 16 1 -0.000000242 -0.000000256 -0.000004206 17 1 0.000001655 0.000003559 -0.000000824 18 1 -0.000003800 0.000001123 0.000000991 19 8 -0.000004013 0.000013949 0.000026616 20 1 0.000005575 -0.000003823 0.000000488 21 8 0.000086356 -0.000005844 -0.000001587 22 8 -0.000053387 0.000029989 0.000007134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086356 RMS 0.000017008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061232 RMS 0.000008048 Search for a local minimum. Step number 8 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -6.53D-08 DEPred=-5.18D-08 R= 1.26D+00 Trust test= 1.26D+00 RLast= 4.89D-03 DXMaxT set to 3.21D-01 ITU= 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00224 0.00281 0.00308 0.00367 0.00448 Eigenvalues --- 0.00535 0.00881 0.03476 0.03754 0.04396 Eigenvalues --- 0.04777 0.04927 0.05137 0.05299 0.05507 Eigenvalues --- 0.05570 0.05575 0.05672 0.06022 0.07557 Eigenvalues --- 0.08057 0.08708 0.11319 0.12008 0.12429 Eigenvalues --- 0.13561 0.15874 0.15986 0.16000 0.16006 Eigenvalues --- 0.16040 0.16073 0.16477 0.16606 0.17154 Eigenvalues --- 0.21907 0.22676 0.23129 0.27613 0.28704 Eigenvalues --- 0.29103 0.29380 0.30294 0.31501 0.33678 Eigenvalues --- 0.33904 0.33987 0.34200 0.34234 0.34266 Eigenvalues --- 0.34277 0.34307 0.34335 0.34394 0.34646 Eigenvalues --- 0.35819 0.38077 0.39659 0.53577 0.67458 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.09673812D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.37228 -0.36444 -0.10944 0.07535 0.02625 Iteration 1 RMS(Cart)= 0.00024726 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06504 0.00000 -0.00002 0.00002 0.00000 2.06504 R2 2.06056 0.00001 -0.00001 0.00002 0.00001 2.06057 R3 2.05880 0.00000 -0.00003 0.00002 -0.00001 2.05879 R4 2.88427 0.00000 0.00002 -0.00002 -0.00001 2.88426 R5 2.90506 -0.00002 -0.00003 -0.00005 -0.00008 2.90498 R6 2.87573 0.00000 -0.00001 -0.00003 -0.00003 2.87570 R7 2.69781 0.00003 0.00006 0.00002 0.00009 2.69790 R8 2.06620 0.00001 -0.00001 0.00003 0.00001 2.06621 R9 2.07065 0.00000 -0.00002 0.00002 0.00001 2.07066 R10 2.88065 0.00000 -0.00002 0.00002 0.00000 2.88065 R11 2.06063 0.00001 -0.00001 0.00003 0.00001 2.06064 R12 2.06109 0.00001 -0.00002 0.00002 0.00001 2.06109 R13 2.85459 0.00000 -0.00002 0.00002 0.00000 2.85459 R14 2.06090 0.00000 -0.00003 0.00001 -0.00002 2.06088 R15 2.06128 0.00000 -0.00003 0.00002 -0.00001 2.06128 R16 2.73289 0.00004 0.00004 0.00009 0.00013 2.73302 R17 2.06036 0.00000 -0.00002 0.00003 0.00001 2.06037 R18 2.05714 0.00000 -0.00002 0.00002 0.00000 2.05714 R19 2.05832 0.00000 -0.00001 0.00002 0.00000 2.05833 R20 1.81117 0.00000 -0.00003 0.00003 0.00000 1.81117 R21 2.45777 -0.00006 -0.00005 -0.00004 -0.00008 2.45769 A1 1.88118 0.00000 -0.00002 0.00001 -0.00001 1.88117 A2 1.89284 0.00000 -0.00002 0.00001 -0.00002 1.89282 A3 1.93401 0.00000 0.00000 0.00000 0.00000 1.93402 A4 1.89526 0.00000 0.00000 0.00001 0.00000 1.89527 A5 1.93842 0.00000 0.00002 0.00000 0.00002 1.93844 A6 1.92082 0.00000 0.00003 -0.00003 0.00000 1.92081 A7 1.91001 0.00000 0.00001 0.00001 0.00002 1.91004 A8 1.92708 0.00000 0.00002 0.00001 0.00003 1.92711 A9 1.91495 0.00000 -0.00001 -0.00001 -0.00002 1.91493 A10 1.95368 0.00000 0.00003 0.00002 0.00005 1.95373 A11 1.91773 0.00000 -0.00002 0.00000 -0.00002 1.91771 A12 1.83926 0.00000 -0.00003 -0.00003 -0.00006 1.83921 A13 1.89793 0.00000 0.00000 0.00000 0.00000 1.89793 A14 1.87728 0.00000 0.00000 0.00000 0.00000 1.87728 A15 2.00154 0.00000 0.00005 -0.00003 0.00003 2.00157 A16 1.85409 0.00000 -0.00002 -0.00002 -0.00004 1.85405 A17 1.91792 0.00000 -0.00001 0.00001 0.00000 1.91792 A18 1.90903 0.00000 -0.00003 0.00003 0.00000 1.90904 A19 1.91319 0.00000 0.00000 0.00001 0.00002 1.91321 A20 1.92619 0.00000 0.00001 0.00000 0.00001 1.92620 A21 1.93446 0.00000 0.00000 -0.00002 -0.00001 1.93445 A22 1.87418 0.00000 0.00000 -0.00002 -0.00002 1.87416 A23 1.91496 0.00000 -0.00001 0.00001 0.00000 1.91496 A24 1.89983 0.00000 -0.00001 0.00002 0.00000 1.89983 A25 1.95999 0.00000 0.00003 0.00003 0.00005 1.96005 A26 1.96222 0.00000 -0.00002 0.00001 -0.00001 1.96222 A27 1.88589 0.00000 -0.00001 0.00000 -0.00001 1.88589 A28 1.90395 0.00000 0.00006 0.00002 0.00008 1.90402 A29 1.87411 0.00000 -0.00003 -0.00003 -0.00006 1.87405 A30 1.87350 0.00000 -0.00003 -0.00003 -0.00006 1.87344 A31 1.93095 0.00000 0.00000 -0.00001 -0.00001 1.93094 A32 1.93394 0.00000 0.00004 -0.00001 0.00004 1.93397 A33 1.91886 0.00000 -0.00001 0.00000 -0.00002 1.91884 A34 1.89854 0.00000 0.00000 0.00000 0.00000 1.89854 A35 1.89656 0.00000 -0.00001 0.00000 -0.00001 1.89655 A36 1.88392 0.00000 -0.00001 0.00002 0.00000 1.88392 A37 1.89801 0.00000 0.00003 -0.00007 -0.00004 1.89797 A38 1.94914 0.00001 -0.00004 0.00008 0.00004 1.94917 D1 0.99073 0.00000 -0.00008 0.00002 -0.00006 0.99067 D2 -3.13444 0.00000 -0.00002 0.00006 0.00003 -3.13441 D3 -1.11466 0.00000 -0.00006 0.00002 -0.00004 -1.11469 D4 -1.09965 0.00000 -0.00007 0.00000 -0.00007 -1.09971 D5 1.05837 0.00000 -0.00001 0.00004 0.00003 1.05839 D6 3.07815 0.00000 -0.00005 0.00000 -0.00004 3.07811 D7 3.08420 0.00000 -0.00010 0.00001 -0.00008 3.08412 D8 -1.04097 0.00000 -0.00004 0.00005 0.00001 -1.04096 D9 0.97881 0.00000 -0.00007 0.00002 -0.00006 0.97875 D10 0.97380 0.00000 0.00007 0.00009 0.00016 0.97397 D11 -1.02711 0.00000 0.00010 0.00011 0.00021 -1.02691 D12 3.12850 0.00000 0.00010 0.00009 0.00019 3.12869 D13 -1.16846 0.00000 0.00002 0.00006 0.00008 -1.16838 D14 3.11381 0.00000 0.00005 0.00008 0.00012 3.11394 D15 0.98624 0.00000 0.00005 0.00006 0.00010 0.98635 D16 3.07750 0.00000 0.00006 0.00008 0.00014 3.07764 D17 1.07659 0.00000 0.00008 0.00010 0.00018 1.07677 D18 -1.05098 0.00000 0.00008 0.00008 0.00016 -1.05082 D19 -1.16255 0.00000 0.00014 0.00008 0.00022 -1.16233 D20 3.01341 0.00000 0.00012 0.00008 0.00020 3.01361 D21 0.93234 0.00000 0.00012 0.00007 0.00019 0.93252 D22 0.96999 0.00000 0.00018 0.00012 0.00030 0.97029 D23 -1.13724 0.00000 0.00016 0.00012 0.00028 -1.13696 D24 3.06487 0.00000 0.00016 0.00011 0.00027 3.06514 D25 3.05400 0.00000 0.00016 0.00010 0.00026 3.05426 D26 0.94677 0.00000 0.00014 0.00011 0.00025 0.94702 D27 -1.13430 0.00000 0.00014 0.00010 0.00023 -1.13407 D28 0.90956 0.00000 0.00057 0.00043 0.00101 0.91056 D29 -1.19116 0.00000 0.00058 0.00043 0.00100 -1.19015 D30 2.98431 0.00000 0.00057 0.00042 0.00099 2.98530 D31 0.86166 0.00000 -0.00001 0.00007 0.00006 0.86171 D32 -1.19910 0.00000 -0.00003 0.00009 0.00006 -1.19904 D33 2.97805 0.00000 -0.00002 0.00008 0.00006 2.97811 D34 3.00563 0.00000 0.00002 0.00006 0.00008 3.00571 D35 0.94487 0.00000 0.00001 0.00008 0.00009 0.94496 D36 -1.16117 0.00000 0.00001 0.00007 0.00008 -1.16108 D37 -1.24854 0.00000 -0.00003 0.00006 0.00004 -1.24850 D38 2.97389 0.00000 -0.00004 0.00008 0.00004 2.97393 D39 0.86786 0.00000 -0.00003 0.00007 0.00004 0.86790 D40 -1.10512 0.00000 -0.00009 0.00002 -0.00006 -1.10518 D41 1.05001 0.00000 0.00000 0.00007 0.00007 1.05008 D42 3.11432 0.00000 -0.00006 0.00004 -0.00001 3.11431 D43 1.01023 0.00000 -0.00008 0.00004 -0.00005 1.01018 D44 -3.11783 0.00000 0.00000 0.00009 0.00009 -3.11774 D45 -1.05352 0.00000 -0.00005 0.00006 0.00000 -1.05352 D46 3.05647 0.00000 -0.00009 0.00003 -0.00007 3.05640 D47 -1.07159 0.00000 -0.00001 0.00008 0.00007 -1.07152 D48 0.99272 0.00000 -0.00006 0.00005 -0.00002 0.99271 D49 -3.14063 0.00000 -0.00024 -0.00023 -0.00048 -3.14110 D50 1.02467 0.00000 -0.00025 -0.00025 -0.00050 1.02417 D51 -1.02044 0.00000 -0.00029 -0.00023 -0.00052 -1.02096 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001795 0.001800 YES RMS Displacement 0.000247 0.001200 YES Predicted change in Energy=-1.422802D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0928 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0904 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0895 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5263 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5373 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5218 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4276 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0934 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0957 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5244 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0904 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0907 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5106 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0906 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0908 -DE/DX = 0.0 ! ! R16 R(12,21) 1.4462 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0903 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0886 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0892 -DE/DX = 0.0 ! ! R20 R(19,20) 0.9584 -DE/DX = 0.0 ! ! R21 R(21,22) 1.3006 -DE/DX = -0.0001 ! ! A1 A(1,2,3) 107.7837 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.4515 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.8109 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.5905 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.0634 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.0547 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.4357 -DE/DX = 0.0 ! ! A8 A(2,5,15) 110.4137 -DE/DX = 0.0 ! ! A9 A(2,5,19) 109.7188 -DE/DX = 0.0 ! ! A10 A(6,5,15) 111.9378 -DE/DX = 0.0 ! ! A11 A(6,5,19) 109.8777 -DE/DX = 0.0 ! ! A12 A(15,5,19) 105.3821 -DE/DX = 0.0 ! ! A13 A(5,6,7) 108.7433 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.5601 -DE/DX = 0.0 ! ! A15 A(5,6,9) 114.68 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.2316 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.8885 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.3796 -DE/DX = 0.0 ! ! A19 A(6,9,10) 109.6178 -DE/DX = 0.0 ! ! A20 A(6,9,11) 110.3628 -DE/DX = 0.0 ! ! A21 A(6,9,12) 110.8367 -DE/DX = 0.0 ! ! A22 A(10,9,11) 107.3824 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.7192 -DE/DX = 0.0 ! ! A24 A(11,9,12) 108.8521 -DE/DX = 0.0 ! ! A25 A(9,12,13) 112.2994 -DE/DX = 0.0 ! ! A26 A(9,12,14) 112.4271 -DE/DX = 0.0 ! ! A27 A(9,12,21) 108.0536 -DE/DX = 0.0 ! ! A28 A(13,12,14) 109.0881 -DE/DX = 0.0 ! ! A29 A(13,12,21) 107.3789 -DE/DX = 0.0 ! ! A30 A(14,12,21) 107.3438 -DE/DX = 0.0 ! ! A31 A(5,15,16) 110.6354 -DE/DX = 0.0 ! ! A32 A(5,15,17) 110.8065 -DE/DX = 0.0 ! ! A33 A(5,15,18) 109.9425 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.7783 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.6648 -DE/DX = 0.0 ! ! A36 A(17,15,18) 107.9408 -DE/DX = 0.0 ! ! A37 A(5,19,20) 108.7479 -DE/DX = 0.0 ! ! A38 A(12,21,22) 111.6773 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 56.7649 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -179.5902 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -63.8651 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -63.005 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 60.6399 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 176.365 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 176.7118 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -59.6433 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 56.0818 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 55.7948 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -58.8493 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 179.2499 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -66.9476 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 178.4083 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 56.5075 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 176.328 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 61.6839 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -60.2169 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -66.6089 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 172.6558 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 53.419 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 55.5763 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -65.159 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 175.6043 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 174.9812 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 54.2459 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -64.9908 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) 52.1137 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -68.2482 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 170.9883 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 49.3693 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -68.7035 -DE/DX = 0.0 ! ! D33 D(5,6,9,12) 170.6296 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 172.2098 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 54.137 -DE/DX = 0.0 ! ! D36 D(7,6,9,12) -66.5299 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -71.5359 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 170.3913 -DE/DX = 0.0 ! ! D39 D(8,6,9,12) 49.7244 -DE/DX = 0.0 ! ! D40 D(6,9,12,13) -63.3186 -DE/DX = 0.0 ! ! D41 D(6,9,12,14) 60.161 -DE/DX = 0.0 ! ! D42 D(6,9,12,21) 178.4373 -DE/DX = 0.0 ! ! D43 D(10,9,12,13) 57.882 -DE/DX = 0.0 ! ! D44 D(10,9,12,14) -178.6384 -DE/DX = 0.0 ! ! D45 D(10,9,12,21) -60.3621 -DE/DX = 0.0 ! ! D46 D(11,9,12,13) 175.1229 -DE/DX = 0.0 ! ! D47 D(11,9,12,14) -61.3975 -DE/DX = 0.0 ! ! D48 D(11,9,12,21) 56.8788 -DE/DX = 0.0 ! ! D49 D(9,12,21,22) -179.9448 -DE/DX = 0.0 ! ! D50 D(13,12,21,22) 58.7095 -DE/DX = 0.0 ! ! D51 D(14,12,21,22) -58.4667 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.840814 -1.953017 0.147069 2 6 0 -2.990102 -0.994033 -0.355134 3 1 0 -2.999021 -1.178683 -1.429750 4 1 0 -3.962427 -0.599214 -0.062477 5 6 0 -1.889076 -0.006846 0.022706 6 6 0 -0.518703 -0.612778 -0.321090 7 1 0 -0.510431 -0.884552 -1.380128 8 1 0 -0.422790 -1.551058 0.236660 9 6 0 0.671620 0.286255 -0.007110 10 1 0 0.584836 0.666253 1.011283 11 1 0 0.683729 1.147427 -0.676302 12 6 0 1.970727 -0.469214 -0.160259 13 1 0 2.054670 -1.295574 0.546462 14 1 0 2.114102 -0.849559 -1.172480 15 6 0 -2.111257 1.328030 -0.673379 16 1 0 -1.988549 1.224163 -1.751758 17 1 0 -1.407241 2.075037 -0.310920 18 1 0 -3.118396 1.689773 -0.470387 19 8 0 -1.956837 0.278718 1.419831 20 1 0 -1.964080 -0.548757 1.903379 21 8 0 3.056390 0.445896 0.114237 22 8 0 4.214568 -0.134849 0.000643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092770 0.000000 3 H 1.763798 1.090401 0.000000 4 H 1.770510 1.089470 1.770133 0.000000 5 C 2.169989 1.526289 2.171361 2.157994 0.000000 6 C 2.721693 2.500865 2.775131 3.453447 1.537294 7 H 2.984063 2.685399 2.506404 3.705928 2.153828 8 H 2.452842 2.692877 3.090720 3.677569 2.140178 9 C 4.168369 3.894671 4.200423 4.718210 2.577588 10 H 4.398012 4.171789 4.712373 4.840657 2.747833 11 H 4.765826 4.264509 4.420534 5.001430 2.905217 12 C 5.044506 4.992318 5.178161 5.935383 3.891701 13 H 4.955553 5.133568 5.427603 6.087789 4.181898 14 H 5.245000 5.171250 5.130160 6.182150 4.261933 15 C 3.459863 2.503122 2.764748 2.741222 1.521773 16 H 3.798206 2.806075 2.626482 3.174046 2.161944 17 H 4.300012 3.453490 3.791074 3.707063 2.162802 18 H 3.705162 2.689341 3.026990 2.473508 2.152414 19 O 2.716980 2.416202 3.366048 2.643935 1.427619 20 H 2.413552 2.520292 3.546500 2.803663 1.958627 21 O 6.366543 6.233279 6.456869 7.098399 4.966990 22 O 7.287358 7.264437 7.427751 8.190413 6.105026 6 7 8 9 10 6 C 0.000000 7 H 1.093385 0.000000 8 H 1.095743 1.750975 0.000000 9 C 1.524372 2.157130 2.152411 0.000000 10 H 2.151496 3.053433 2.555742 1.090438 0.000000 11 H 2.161097 2.459742 3.056093 1.090679 1.757626 12 C 2.498747 2.795841 2.656474 1.510585 2.140675 13 H 2.800197 3.234258 2.509792 2.172890 2.495042 14 H 2.777155 2.632966 2.985565 2.174607 3.066783 15 C 2.535166 2.820932 3.459513 3.045260 3.247298 16 H 2.753472 2.601849 3.755963 3.316619 3.816801 17 H 2.830893 3.272101 3.797045 2.759295 2.775115 18 H 3.475979 3.775747 4.274247 4.068010 4.117871 19 O 2.427716 3.359325 2.664822 2.990820 2.603305 20 H 2.653578 3.606560 2.481559 3.360673 2.961259 21 O 3.753877 4.089673 4.013416 2.393186 2.638527 22 O 4.768205 4.979377 4.854528 3.567894 3.852027 11 12 13 14 15 11 H 0.000000 12 C 2.129834 0.000000 13 H 3.056613 1.090583 0.000000 14 H 2.506015 1.090785 1.776858 0.000000 15 C 2.800816 4.489540 5.072105 4.779607 0.000000 16 H 2.881591 4.590889 5.289471 4.633317 1.090297 17 H 2.316489 4.231617 4.907235 4.657832 1.088593 18 H 3.846127 5.536838 6.058621 5.858342 1.089217 19 O 3.481525 4.299052 4.396972 4.956373 2.346578 20 H 4.067270 4.443831 4.306891 5.116929 3.191186 21 O 2.597425 1.446181 2.054989 2.054690 5.301232 22 O 3.816976 2.274316 2.512043 2.509778 6.527662 16 17 18 19 20 16 H 0.000000 17 H 1.771418 0.000000 18 H 1.770667 1.761223 0.000000 19 O 3.309660 2.554275 2.629300 0.000000 20 H 4.062495 3.478144 3.460957 0.958429 0.000000 21 O 5.434983 4.770625 6.325898 5.183143 5.421760 22 O 6.587601 6.048587 7.571227 6.345973 6.478226 21 22 21 O 0.000000 22 O 1.300594 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 -2.836274 -1.951166 0.104159 2 6 0 -2.984084 -0.981857 -0.378270 3 1 0 -2.991699 -1.144199 -1.456492 4 1 0 -3.956476 -0.592350 -0.078799 5 6 0 -1.882751 -0.003655 0.021413 6 6 0 -0.512417 -0.603512 -0.333026 7 1 0 -0.502934 -0.853298 -1.397455 8 1 0 -0.418041 -1.553226 0.205295 9 6 0 0.678225 0.287801 0.001104 10 1 0 0.590375 0.646696 1.027033 11 1 0 0.691958 1.162639 -0.650087 12 6 0 1.976911 -0.465450 -0.165922 13 1 0 2.059208 -1.306343 0.523640 14 1 0 2.121342 -0.824867 -1.185613 15 6 0 -2.102878 1.345544 -0.647166 16 1 0 -1.978794 1.263932 -1.727301 17 1 0 -1.398734 2.084278 -0.268368 18 1 0 -3.109990 1.703870 -0.438073 19 8 0 -1.952170 0.252965 1.424062 20 1 0 -1.960757 -0.584342 1.890354 21 8 0 3.062960 0.442846 0.128926 22 8 0 4.220808 -0.136416 0.004876 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1081135 0.5808359 0.5721633 ********************************************************************** 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 -- -19.37244 -19.31927 -19.25823 -10.35571 -10.35073 Alpha occ. eigenvalues -- -10.29847 -10.29732 -10.28464 -10.27860 -1.30662 Alpha occ. eigenvalues -- -1.13688 -0.98992 -0.91722 -0.86656 -0.80245 Alpha occ. eigenvalues -- -0.78094 -0.71700 -0.67599 -0.62412 -0.61709 Alpha occ. eigenvalues -- -0.58327 -0.57943 -0.56857 -0.54522 -0.53785 Alpha occ. eigenvalues -- -0.50304 -0.49201 -0.47797 -0.46441 -0.45929 Alpha occ. eigenvalues -- -0.45768 -0.43966 -0.42944 -0.40968 -0.37294 Alpha occ. eigenvalues -- -0.36391 -0.36249 Alpha virt. eigenvalues -- 0.02346 0.03372 0.03595 0.03899 0.05244 Alpha virt. eigenvalues -- 0.05456 0.05550 0.05765 0.05955 0.07624 Alpha virt. eigenvalues -- 0.07931 0.08192 0.08636 0.09937 0.10676 Alpha virt. eigenvalues -- 0.10748 0.11215 0.11738 0.12025 0.12428 Alpha virt. eigenvalues -- 0.12548 0.13450 0.13755 0.13924 0.14179 Alpha virt. eigenvalues -- 0.14529 0.14885 0.15348 0.15803 0.16233 Alpha virt. eigenvalues -- 0.17074 0.17723 0.18254 0.18415 0.19500 Alpha virt. eigenvalues -- 0.19885 0.20430 0.20656 0.21205 0.21737 Alpha virt. eigenvalues -- 0.21899 0.22842 0.23214 0.23315 0.23559 Alpha virt. eigenvalues -- 0.23672 0.24329 0.24643 0.25179 0.25664 Alpha virt. eigenvalues -- 0.26360 0.26534 0.27881 0.28112 0.28624 Alpha virt. eigenvalues -- 0.28865 0.29250 0.29848 0.30578 0.30974 Alpha virt. eigenvalues -- 0.31108 0.31580 0.31962 0.32794 0.33482 Alpha virt. eigenvalues -- 0.33656 0.34109 0.34671 0.34889 0.35304 Alpha virt. eigenvalues -- 0.36179 0.36456 0.36488 0.37006 0.37448 Alpha virt. eigenvalues -- 0.37545 0.37898 0.38161 0.38727 0.39452 Alpha virt. eigenvalues -- 0.39780 0.40066 0.40520 0.40653 0.41473 Alpha virt. eigenvalues -- 0.41653 0.42219 0.42964 0.43079 0.43551 Alpha virt. eigenvalues -- 0.43929 0.44259 0.44902 0.45638 0.45880 Alpha virt. eigenvalues -- 0.46178 0.46905 0.47328 0.48071 0.48475 Alpha virt. eigenvalues -- 0.48620 0.49581 0.50277 0.50876 0.51530 Alpha virt. eigenvalues -- 0.51829 0.52302 0.52627 0.52740 0.53337 Alpha virt. eigenvalues -- 0.54039 0.54331 0.54882 0.55132 0.55967 Alpha virt. eigenvalues -- 0.56466 0.56792 0.57742 0.58314 0.58528 Alpha virt. eigenvalues -- 0.59630 0.59771 0.60313 0.60922 0.61090 Alpha virt. eigenvalues -- 0.62080 0.62524 0.62780 0.63727 0.64174 Alpha virt. eigenvalues -- 0.65323 0.65739 0.66123 0.67392 0.67599 Alpha virt. eigenvalues -- 0.69109 0.69455 0.70021 0.70767 0.71118 Alpha virt. eigenvalues -- 0.71460 0.72863 0.73715 0.73877 0.74295 Alpha virt. eigenvalues -- 0.74908 0.75314 0.75954 0.76740 0.77569 Alpha virt. eigenvalues -- 0.78148 0.78919 0.79203 0.80054 0.80278 Alpha virt. eigenvalues -- 0.80760 0.81449 0.81963 0.82873 0.83174 Alpha virt. eigenvalues -- 0.83331 0.83883 0.84438 0.85260 0.85287 Alpha virt. eigenvalues -- 0.86240 0.86845 0.87189 0.87570 0.88496 Alpha virt. eigenvalues -- 0.89313 0.89562 0.89798 0.90539 0.91444 Alpha virt. eigenvalues -- 0.92156 0.92884 0.93390 0.94179 0.94320 Alpha virt. eigenvalues -- 0.95382 0.95847 0.96071 0.96760 0.97318 Alpha virt. eigenvalues -- 0.98246 0.98350 0.99501 0.99825 1.00274 Alpha virt. eigenvalues -- 1.01597 1.01808 1.02094 1.03058 1.03161 Alpha virt. eigenvalues -- 1.04427 1.05138 1.05828 1.06380 1.06881 Alpha virt. eigenvalues -- 1.07164 1.08088 1.08131 1.08662 1.09827 Alpha virt. eigenvalues -- 1.10275 1.10372 1.10782 1.11765 1.12452 Alpha virt. eigenvalues -- 1.12871 1.13442 1.15036 1.15404 1.15804 Alpha virt. eigenvalues -- 1.16483 1.17418 1.17751 1.18627 1.18851 Alpha virt. eigenvalues -- 1.19992 1.20958 1.21257 1.22434 1.23011 Alpha virt. eigenvalues -- 1.23320 1.24011 1.25257 1.25716 1.27545 Alpha virt. eigenvalues -- 1.27950 1.28362 1.28759 1.29625 1.30103 Alpha virt. eigenvalues -- 1.30915 1.32383 1.32819 1.33080 1.34045 Alpha virt. eigenvalues -- 1.35456 1.36728 1.37184 1.37605 1.38556 Alpha virt. eigenvalues -- 1.39621 1.39899 1.40341 1.40860 1.41374 Alpha virt. eigenvalues -- 1.42454 1.43224 1.43945 1.44765 1.45497 Alpha virt. eigenvalues -- 1.46037 1.46837 1.47428 1.48104 1.49581 Alpha virt. eigenvalues -- 1.50348 1.50614 1.51603 1.52144 1.52411 Alpha virt. eigenvalues -- 1.53808 1.54786 1.55441 1.56100 1.56143 Alpha virt. eigenvalues -- 1.57366 1.58205 1.58479 1.58826 1.59222 Alpha virt. eigenvalues -- 1.60138 1.60321 1.60770 1.61741 1.62001 Alpha virt. eigenvalues -- 1.63842 1.64130 1.64750 1.64930 1.65654 Alpha virt. eigenvalues -- 1.66261 1.66665 1.67354 1.67824 1.68706 Alpha virt. eigenvalues -- 1.69286 1.69547 1.70405 1.71700 1.72027 Alpha virt. eigenvalues -- 1.72536 1.73952 1.74309 1.74594 1.76091 Alpha virt. eigenvalues -- 1.76645 1.77461 1.77514 1.78250 1.78852 Alpha virt. eigenvalues -- 1.79522 1.80212 1.81244 1.81886 1.83111 Alpha virt. eigenvalues -- 1.84346 1.84533 1.86119 1.86970 1.88206 Alpha virt. eigenvalues -- 1.88758 1.89582 1.90236 1.91093 1.91206 Alpha virt. eigenvalues -- 1.93070 1.93283 1.93891 1.95409 1.96295 Alpha virt. eigenvalues -- 1.97888 1.98398 1.98987 1.99565 2.01173 Alpha virt. eigenvalues -- 2.01927 2.02792 2.03871 2.04012 2.04695 Alpha virt. eigenvalues -- 2.06580 2.07007 2.07165 2.07419 2.07683 Alpha virt. eigenvalues -- 2.09745 2.11526 2.12304 2.12805 2.13971 Alpha virt. eigenvalues -- 2.14596 2.14777 2.15522 2.17666 2.18112 Alpha virt. eigenvalues -- 2.18989 2.20250 2.20556 2.21292 2.21919 Alpha virt. eigenvalues -- 2.22342 2.23874 2.25282 2.26021 2.26989 Alpha virt. eigenvalues -- 2.28496 2.30069 2.30992 2.31400 2.32719 Alpha virt. eigenvalues -- 2.33938 2.35293 2.37009 2.37863 2.39265 Alpha virt. eigenvalues -- 2.40255 2.40768 2.41529 2.42778 2.43149 Alpha virt. eigenvalues -- 2.45053 2.45650 2.47774 2.50460 2.51600 Alpha virt. eigenvalues -- 2.54786 2.55692 2.57110 2.58452 2.62131 Alpha virt. eigenvalues -- 2.63969 2.64321 2.65481 2.66138 2.69080 Alpha virt. eigenvalues -- 2.69834 2.73077 2.74019 2.75982 2.79381 Alpha virt. eigenvalues -- 2.80067 2.81158 2.82212 2.83545 2.85845 Alpha virt. eigenvalues -- 2.87407 2.90816 2.93507 2.94172 2.97265 Alpha virt. eigenvalues -- 3.00950 3.02625 3.03404 3.05475 3.08160 Alpha virt. eigenvalues -- 3.09560 3.10643 3.11639 3.17892 3.18695 Alpha virt. eigenvalues -- 3.19142 3.20836 3.23901 3.25333 3.26945 Alpha virt. eigenvalues -- 3.28887 3.30147 3.32108 3.32878 3.35605 Alpha virt. eigenvalues -- 3.35682 3.36891 3.37717 3.38043 3.38865 Alpha virt. eigenvalues -- 3.42350 3.42824 3.44656 3.46881 3.47729 Alpha virt. eigenvalues -- 3.49071 3.50440 3.51096 3.52384 3.53163 Alpha virt. eigenvalues -- 3.54626 3.55331 3.55474 3.57616 3.58342 Alpha virt. eigenvalues -- 3.59520 3.59772 3.61063 3.62329 3.63688 Alpha virt. eigenvalues -- 3.64723 3.65290 3.66014 3.67038 3.67517 Alpha virt. eigenvalues -- 3.69524 3.70550 3.71879 3.73030 3.74211 Alpha virt. eigenvalues -- 3.74684 3.75834 3.77570 3.77824 3.78691 Alpha virt. eigenvalues -- 3.79222 3.80223 3.81704 3.83057 3.83142 Alpha virt. eigenvalues -- 3.85541 3.85966 3.86510 3.89414 3.90373 Alpha virt. eigenvalues -- 3.91014 3.91810 3.93835 3.95276 3.95587 Alpha virt. eigenvalues -- 3.97459 3.98072 3.98599 3.99340 4.00813 Alpha virt. eigenvalues -- 4.02752 4.04587 4.05210 4.05706 4.07053 Alpha virt. eigenvalues -- 4.08457 4.09453 4.10760 4.12862 4.13315 Alpha virt. eigenvalues -- 4.13785 4.14525 4.16680 4.17586 4.18332 Alpha virt. eigenvalues -- 4.19197 4.21789 4.23352 4.24337 4.26316 Alpha virt. eigenvalues -- 4.27872 4.28629 4.29593 4.32115 4.35636 Alpha virt. eigenvalues -- 4.35885 4.36637 4.38229 4.39370 4.41047 Alpha virt. eigenvalues -- 4.41837 4.43263 4.44703 4.45345 4.46605 Alpha virt. eigenvalues -- 4.48238 4.50262 4.52233 4.53109 4.54959 Alpha virt. eigenvalues -- 4.55324 4.56425 4.57283 4.58557 4.59547 Alpha virt. eigenvalues -- 4.61477 4.61901 4.62631 4.64426 4.65717 Alpha virt. eigenvalues -- 4.66345 4.67223 4.68794 4.71475 4.72369 Alpha virt. eigenvalues -- 4.73795 4.75556 4.77886 4.79303 4.80093 Alpha virt. eigenvalues -- 4.81387 4.84083 4.85742 4.87400 4.88365 Alpha virt. eigenvalues -- 4.89253 4.90102 4.90792 4.92762 4.95381 Alpha virt. eigenvalues -- 4.96202 4.97153 4.98727 5.00236 5.01865 Alpha virt. eigenvalues -- 5.02948 5.05551 5.06806 5.07622 5.08526 Alpha virt. eigenvalues -- 5.09407 5.10278 5.10861 5.15748 5.16059 Alpha virt. eigenvalues -- 5.17020 5.17974 5.20308 5.21009 5.22383 Alpha virt. eigenvalues -- 5.23167 5.25399 5.26759 5.29032 5.29948 Alpha virt. eigenvalues -- 5.31447 5.34194 5.34501 5.36731 5.37945 Alpha virt. eigenvalues -- 5.38746 5.40460 5.42136 5.45325 5.47202 Alpha virt. eigenvalues -- 5.48708 5.50045 5.50232 5.52098 5.54818 Alpha virt. eigenvalues -- 5.57577 5.59658 5.61246 5.62723 5.64671 Alpha virt. eigenvalues -- 5.66439 5.67720 5.70502 5.75507 5.76695 Alpha virt. eigenvalues -- 5.82202 5.84420 5.87215 5.88343 5.89338 Alpha virt. eigenvalues -- 5.91706 5.93177 5.94183 5.95497 5.98310 Alpha virt. eigenvalues -- 5.98661 6.01478 6.02409 6.05931 6.08807 Alpha virt. eigenvalues -- 6.12375 6.14402 6.17570 6.19824 6.22470 Alpha virt. eigenvalues -- 6.23916 6.32486 6.38291 6.39890 6.44524 Alpha virt. eigenvalues -- 6.44592 6.49549 6.57750 6.58220 6.58570 Alpha virt. eigenvalues -- 6.60095 6.61318 6.63377 6.67110 6.68520 Alpha virt. eigenvalues -- 6.70680 6.72023 6.72903 6.77660 6.78874 Alpha virt. eigenvalues -- 6.82937 6.87866 6.91415 6.92120 7.05474 Alpha virt. eigenvalues -- 7.06145 7.14742 7.17243 7.18773 7.24399 Alpha virt. eigenvalues -- 7.24923 7.25556 7.33733 7.38053 7.43966 Alpha virt. eigenvalues -- 7.54788 7.67169 7.77223 7.94722 7.95802 Alpha virt. eigenvalues -- 8.25897 8.32256 13.14271 14.49250 16.79505 Alpha virt. eigenvalues -- 17.35265 17.78427 17.79456 18.10024 18.48478 Alpha virt. eigenvalues -- 19.34952 Beta occ. eigenvalues -- -19.36356 -19.30247 -19.25823 -10.35572 -10.35110 Beta occ. eigenvalues -- -10.29849 -10.29732 -10.28464 -10.27860 -1.27829 Beta occ. eigenvalues -- -1.13688 -0.96350 -0.91291 -0.85960 -0.80245 Beta occ. eigenvalues -- -0.77290 -0.71465 -0.67576 -0.60621 -0.59981 Beta occ. eigenvalues -- -0.57702 -0.57422 -0.55625 -0.54120 -0.52058 Beta occ. eigenvalues -- -0.50127 -0.47788 -0.47003 -0.46194 -0.45907 Beta occ. eigenvalues -- -0.44641 -0.43865 -0.42465 -0.40963 -0.36964 Beta occ. eigenvalues -- -0.34642 Beta virt. eigenvalues -- -0.02977 0.02357 0.03392 0.03635 0.03913 Beta virt. eigenvalues -- 0.05286 0.05484 0.05617 0.05764 0.06008 Beta virt. eigenvalues -- 0.07693 0.08010 0.08215 0.08679 0.09959 Beta virt. eigenvalues -- 0.10678 0.10779 0.11232 0.11748 0.12039 Beta virt. eigenvalues -- 0.12519 0.12573 0.13498 0.13773 0.13988 Beta virt. eigenvalues -- 0.14258 0.14598 0.14918 0.15428 0.15840 Beta virt. eigenvalues -- 0.16250 0.17152 0.17775 0.18259 0.18582 Beta virt. eigenvalues -- 0.19608 0.20141 0.20484 0.20766 0.21379 Beta virt. eigenvalues -- 0.21846 0.21924 0.22928 0.23341 0.23440 Beta virt. eigenvalues -- 0.23711 0.23976 0.24559 0.24746 0.25265 Beta virt. eigenvalues -- 0.25800 0.26538 0.26728 0.27906 0.28161 Beta virt. eigenvalues -- 0.28656 0.28886 0.29264 0.30025 0.30612 Beta virt. eigenvalues -- 0.31086 0.31262 0.31590 0.31980 0.32804 Beta virt. eigenvalues -- 0.33490 0.33713 0.34134 0.34696 0.35070 Beta virt. eigenvalues -- 0.35379 0.36205 0.36471 0.36533 0.37069 Beta virt. eigenvalues -- 0.37517 0.37564 0.37934 0.38177 0.38747 Beta virt. eigenvalues -- 0.39464 0.39838 0.40070 0.40517 0.40662 Beta virt. eigenvalues -- 0.41502 0.41671 0.42235 0.42988 0.43083 Beta virt. eigenvalues -- 0.43582 0.43988 0.44338 0.44960 0.45659 Beta virt. eigenvalues -- 0.45918 0.46187 0.46929 0.47339 0.48117 Beta virt. eigenvalues -- 0.48486 0.48627 0.49602 0.50288 0.50899 Beta virt. eigenvalues -- 0.51558 0.51842 0.52362 0.52660 0.52782 Beta virt. eigenvalues -- 0.53360 0.54083 0.54351 0.54899 0.55153 Beta virt. eigenvalues -- 0.55974 0.56523 0.56813 0.57759 0.58348 Beta virt. eigenvalues -- 0.58562 0.59641 0.59832 0.60346 0.60937 Beta virt. eigenvalues -- 0.61107 0.62103 0.62553 0.62799 0.63754 Beta virt. eigenvalues -- 0.64250 0.65376 0.65896 0.66306 0.67521 Beta virt. eigenvalues -- 0.67630 0.69170 0.69480 0.70092 0.70795 Beta virt. eigenvalues -- 0.71227 0.71554 0.72914 0.73759 0.73899 Beta virt. eigenvalues -- 0.74460 0.74950 0.75399 0.76074 0.76783 Beta virt. eigenvalues -- 0.77604 0.78361 0.78990 0.79235 0.80074 Beta virt. eigenvalues -- 0.80409 0.81164 0.81523 0.82089 0.83003 Beta virt. eigenvalues -- 0.83261 0.83438 0.83927 0.84533 0.85327 Beta virt. eigenvalues -- 0.85441 0.86275 0.86897 0.87268 0.87640 Beta virt. eigenvalues -- 0.88544 0.89334 0.89642 0.89845 0.90593 Beta virt. eigenvalues -- 0.91487 0.92207 0.92941 0.93433 0.94214 Beta virt. eigenvalues -- 0.94356 0.95440 0.95863 0.96104 0.96790 Beta virt. eigenvalues -- 0.97344 0.98303 0.98380 0.99510 0.99875 Beta virt. eigenvalues -- 1.00316 1.01619 1.01835 1.02151 1.03096 Beta virt. eigenvalues -- 1.03352 1.04534 1.05192 1.05840 1.06395 Beta virt. eigenvalues -- 1.06942 1.07229 1.08119 1.08273 1.08784 Beta virt. eigenvalues -- 1.09907 1.10402 1.10451 1.10886 1.11835 Beta virt. eigenvalues -- 1.12487 1.12991 1.13505 1.15046 1.15424 Beta virt. eigenvalues -- 1.15968 1.16542 1.17437 1.17768 1.18662 Beta virt. eigenvalues -- 1.18881 1.19990 1.20984 1.21270 1.22510 Beta virt. eigenvalues -- 1.23115 1.23394 1.24016 1.25336 1.25764 Beta virt. eigenvalues -- 1.27712 1.28060 1.28402 1.28824 1.29856 Beta virt. eigenvalues -- 1.30163 1.30977 1.32412 1.32840 1.33170 Beta virt. eigenvalues -- 1.34346 1.35666 1.36804 1.37255 1.37700 Beta virt. eigenvalues -- 1.38620 1.39680 1.39963 1.40410 1.41055 Beta virt. eigenvalues -- 1.41499 1.42559 1.43247 1.43962 1.44873 Beta virt. eigenvalues -- 1.45523 1.46097 1.46914 1.47472 1.48207 Beta virt. eigenvalues -- 1.49610 1.50397 1.50677 1.51683 1.52173 Beta virt. eigenvalues -- 1.52443 1.53859 1.54829 1.55461 1.56161 Beta virt. eigenvalues -- 1.56199 1.57415 1.58281 1.58514 1.58843 Beta virt. eigenvalues -- 1.59245 1.60217 1.60359 1.60790 1.61828 Beta virt. eigenvalues -- 1.62054 1.63889 1.64147 1.64768 1.65039 Beta virt. eigenvalues -- 1.65687 1.66375 1.66694 1.67415 1.67878 Beta virt. eigenvalues -- 1.68739 1.69357 1.69578 1.70436 1.71801 Beta virt. eigenvalues -- 1.72074 1.72613 1.73984 1.74372 1.74624 Beta virt. eigenvalues -- 1.76125 1.76678 1.77481 1.77639 1.78291 Beta virt. eigenvalues -- 1.78912 1.79565 1.80265 1.81297 1.81921 Beta virt. eigenvalues -- 1.83212 1.84372 1.84555 1.86163 1.87035 Beta virt. eigenvalues -- 1.88230 1.88807 1.89611 1.90294 1.91164 Beta virt. eigenvalues -- 1.91242 1.93160 1.93420 1.93947 1.95441 Beta virt. eigenvalues -- 1.96421 1.97918 1.98666 1.99151 1.99881 Beta virt. eigenvalues -- 2.01377 2.02502 2.02946 2.03974 2.04125 Beta virt. eigenvalues -- 2.04811 2.06816 2.07366 2.07684 2.07734 Beta virt. eigenvalues -- 2.08048 2.10315 2.11816 2.12679 2.13423 Beta virt. eigenvalues -- 2.14155 2.14885 2.15091 2.16073 2.17871 Beta virt. eigenvalues -- 2.18760 2.19121 2.20416 2.20709 2.21391 Beta virt. eigenvalues -- 2.22123 2.22569 2.24263 2.25811 2.26173 Beta virt. eigenvalues -- 2.27486 2.28617 2.30195 2.31297 2.31854 Beta virt. eigenvalues -- 2.32929 2.34190 2.35547 2.37230 2.38060 Beta virt. eigenvalues -- 2.39475 2.40364 2.40953 2.41919 2.42897 Beta virt. eigenvalues -- 2.43238 2.45202 2.45785 2.47921 2.50498 Beta virt. eigenvalues -- 2.51880 2.54918 2.55835 2.57329 2.58638 Beta virt. eigenvalues -- 2.62345 2.64018 2.64554 2.65854 2.66317 Beta virt. eigenvalues -- 2.69365 2.70098 2.73357 2.74437 2.76377 Beta virt. eigenvalues -- 2.79548 2.80145 2.81336 2.82732 2.83963 Beta virt. eigenvalues -- 2.85901 2.87452 2.90978 2.93621 2.94284 Beta virt. eigenvalues -- 2.97448 3.01244 3.03076 3.03554 3.05686 Beta virt. eigenvalues -- 3.08209 3.09640 3.10683 3.11693 3.18021 Beta virt. eigenvalues -- 3.18849 3.20013 3.21865 3.24038 3.25690 Beta virt. eigenvalues -- 3.27006 3.29086 3.30167 3.32346 3.32956 Beta virt. eigenvalues -- 3.35702 3.35932 3.37074 3.37793 3.38110 Beta virt. eigenvalues -- 3.39065 3.42389 3.42835 3.44681 3.46956 Beta virt. eigenvalues -- 3.47768 3.49174 3.50504 3.51123 3.52407 Beta virt. eigenvalues -- 3.53216 3.54665 3.55373 3.55500 3.57679 Beta virt. eigenvalues -- 3.58410 3.59611 3.59844 3.61088 3.62365 Beta virt. eigenvalues -- 3.63707 3.64748 3.65325 3.66051 3.67077 Beta virt. eigenvalues -- 3.67552 3.69563 3.70577 3.71907 3.73054 Beta virt. eigenvalues -- 3.74266 3.74715 3.75851 3.77651 3.77849 Beta virt. eigenvalues -- 3.78767 3.79299 3.80293 3.81725 3.83116 Beta virt. eigenvalues -- 3.83167 3.85595 3.86018 3.86565 3.89454 Beta virt. eigenvalues -- 3.90407 3.91074 3.91852 3.93854 3.95342 Beta virt. eigenvalues -- 3.95664 3.97516 3.98102 3.98621 3.99445 Beta virt. eigenvalues -- 4.01412 4.02789 4.04644 4.05265 4.05840 Beta virt. eigenvalues -- 4.07151 4.08510 4.09496 4.10861 4.12908 Beta virt. eigenvalues -- 4.13347 4.14530 4.14645 4.16874 4.17827 Beta virt. eigenvalues -- 4.18414 4.19595 4.21876 4.23437 4.24397 Beta virt. eigenvalues -- 4.26658 4.28043 4.28777 4.29758 4.32210 Beta virt. eigenvalues -- 4.35769 4.36488 4.36902 4.38825 4.39477 Beta virt. eigenvalues -- 4.41332 4.42280 4.43727 4.45032 4.45569 Beta virt. eigenvalues -- 4.46796 4.48430 4.50404 4.52561 4.53484 Beta virt. eigenvalues -- 4.55414 4.55603 4.56526 4.57466 4.58951 Beta virt. eigenvalues -- 4.59801 4.61628 4.62229 4.62769 4.64576 Beta virt. eigenvalues -- 4.66310 4.66463 4.67263 4.68845 4.71702 Beta virt. eigenvalues -- 4.72483 4.74022 4.75609 4.77958 4.79451 Beta virt. eigenvalues -- 4.80126 4.81436 4.84125 4.85796 4.87438 Beta virt. eigenvalues -- 4.88402 4.89341 4.90145 4.90963 4.92909 Beta virt. eigenvalues -- 4.95522 4.96276 4.97208 4.98771 5.00430 Beta virt. eigenvalues -- 5.01878 5.03013 5.05588 5.06867 5.07687 Beta virt. eigenvalues -- 5.08570 5.09493 5.10313 5.10874 5.15796 Beta virt. eigenvalues -- 5.16116 5.17087 5.18022 5.20343 5.21042 Beta virt. eigenvalues -- 5.22474 5.23208 5.25470 5.26809 5.29065 Beta virt. eigenvalues -- 5.29965 5.31467 5.34230 5.34523 5.36775 Beta virt. eigenvalues -- 5.37995 5.38782 5.40484 5.42171 5.45366 Beta virt. eigenvalues -- 5.47241 5.48732 5.50057 5.50272 5.52122 Beta virt. eigenvalues -- 5.54845 5.57753 5.59682 5.61270 5.62742 Beta virt. eigenvalues -- 5.64722 5.66847 5.67796 5.70879 5.75659 Beta virt. eigenvalues -- 5.76751 5.82329 5.85009 5.87601 5.88463 Beta virt. eigenvalues -- 5.89370 5.91985 5.93229 5.94225 5.96816 Beta virt. eigenvalues -- 5.98801 5.99667 6.01801 6.02837 6.05946 Beta virt. eigenvalues -- 6.08835 6.12823 6.14473 6.21429 6.22813 Beta virt. eigenvalues -- 6.24380 6.25870 6.33060 6.40026 6.40427 Beta virt. eigenvalues -- 6.46120 6.46428 6.49670 6.57804 6.58840 Beta virt. eigenvalues -- 6.60079 6.60689 6.62794 6.63435 6.68522 Beta virt. eigenvalues -- 6.69243 6.70888 6.72965 6.77961 6.78888 Beta virt. eigenvalues -- 6.82345 6.83076 6.89696 6.94443 6.96249 Beta virt. eigenvalues -- 7.05485 7.06154 7.18606 7.18842 7.18973 Beta virt. eigenvalues -- 7.24596 7.25902 7.28297 7.34989 7.38154 Beta virt. eigenvalues -- 7.47100 7.54792 7.67179 7.78240 7.95498 Beta virt. eigenvalues -- 7.96237 8.26923 8.32258 13.17259 14.50679 Beta virt. eigenvalues -- 16.79505 17.35260 17.78420 17.79458 18.10023 Beta virt. eigenvalues -- 18.48471 19.34951 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.358386 0.445045 0.023150 0.000200 -0.056052 -0.018906 2 C 0.445045 6.894504 0.443813 0.441326 -0.314163 -0.006134 3 H 0.023150 0.443813 0.357588 -0.001394 -0.043672 -0.018169 4 H 0.000200 0.441326 -0.001394 0.386637 0.002343 -0.003621 5 C -0.056052 -0.314163 -0.043672 0.002343 5.858547 -0.174162 6 C -0.018906 -0.006134 -0.018169 -0.003621 -0.174162 6.352184 7 H -0.006999 -0.023911 -0.023951 0.000454 0.021264 0.361678 8 H -0.024087 -0.102807 -0.001739 -0.008748 -0.123912 0.377414 9 C 0.008580 -0.017416 0.005728 0.000567 0.070875 -0.059225 10 H 0.003332 -0.000103 -0.000079 -0.000725 -0.038585 0.004563 11 H -0.000628 0.002907 0.003321 -0.000185 0.003477 -0.036733 12 C -0.000507 -0.019391 0.003056 -0.000480 -0.077380 -0.047467 13 H -0.000624 0.001522 0.000866 0.000050 -0.002736 -0.020049 14 H 0.000839 -0.002169 -0.000481 -0.000185 -0.013133 -0.006597 15 C 0.001084 -0.126960 -0.014072 -0.043513 -0.651886 -0.055716 16 H -0.003368 -0.038836 -0.003122 -0.001109 -0.068547 -0.012615 17 H 0.000290 0.013965 0.002120 -0.004066 -0.043421 -0.052788 18 H -0.000386 -0.034970 -0.005493 -0.013596 -0.085240 0.012291 19 O 0.004028 0.007331 -0.002504 -0.014971 -0.640872 0.129655 20 H 0.007435 -0.000139 -0.003612 0.010428 0.050186 -0.002320 21 O 0.000022 0.000964 -0.000100 0.000047 0.002173 -0.006356 22 O -0.000002 0.000379 0.000020 0.000018 0.001925 0.014863 7 8 9 10 11 12 1 H -0.006999 -0.024087 0.008580 0.003332 -0.000628 -0.000507 2 C -0.023911 -0.102807 -0.017416 -0.000103 0.002907 -0.019391 3 H -0.023951 -0.001739 0.005728 -0.000079 0.003321 0.003056 4 H 0.000454 -0.008748 0.000567 -0.000725 -0.000185 -0.000480 5 C 0.021264 -0.123912 0.070875 -0.038585 0.003477 -0.077380 6 C 0.361678 0.377414 -0.059225 0.004563 -0.036733 -0.047467 7 H 0.618258 -0.026722 -0.088894 0.006064 -0.076992 -0.074552 8 H -0.026722 0.548021 -0.080879 -0.019272 0.013038 -0.013089 9 C -0.088894 -0.080879 5.956176 0.375094 0.431961 -0.230380 10 H 0.006064 -0.019272 0.375094 0.643318 -0.107034 -0.117607 11 H -0.076992 0.013038 0.431961 -0.107034 0.723201 -0.064470 12 C -0.074552 -0.013089 -0.230380 -0.117607 -0.064470 6.433561 13 H -0.016130 0.007699 -0.051601 -0.101379 0.047777 0.433804 14 H -0.003252 -0.015409 0.011114 0.069869 -0.068749 0.268326 15 C 0.011564 0.050537 -0.042171 0.012655 -0.067750 -0.016621 16 H 0.000150 0.006779 0.000664 -0.000389 -0.009632 0.004526 17 H 0.000661 0.001997 -0.013421 -0.009813 -0.011398 -0.002531 18 H 0.004872 0.003368 0.005339 -0.000459 0.003532 -0.000370 19 O 0.000776 0.024301 -0.004562 -0.002339 0.017591 0.015530 20 H -0.004286 -0.001466 0.000191 0.004626 -0.001793 0.003172 21 O 0.004028 0.005167 -0.069455 -0.025073 -0.013093 0.071182 22 O 0.002655 0.001121 -0.055293 -0.000623 -0.004813 -0.092868 13 14 15 16 17 18 1 H -0.000624 0.000839 0.001084 -0.003368 0.000290 -0.000386 2 C 0.001522 -0.002169 -0.126960 -0.038836 0.013965 -0.034970 3 H 0.000866 -0.000481 -0.014072 -0.003122 0.002120 -0.005493 4 H 0.000050 -0.000185 -0.043513 -0.001109 -0.004066 -0.013596 5 C -0.002736 -0.013133 -0.651886 -0.068547 -0.043421 -0.085240 6 C -0.020049 -0.006597 -0.055716 -0.012615 -0.052788 0.012291 7 H -0.016130 -0.003252 0.011564 0.000150 0.000661 0.004872 8 H 0.007699 -0.015409 0.050537 0.006779 0.001997 0.003368 9 C -0.051601 0.011114 -0.042171 0.000664 -0.013421 0.005339 10 H -0.101379 0.069869 0.012655 -0.000389 -0.009813 -0.000459 11 H 0.047777 -0.068749 -0.067750 -0.009632 -0.011398 0.003532 12 C 0.433804 0.268326 -0.016621 0.004526 -0.002531 -0.000370 13 H 0.702789 -0.255033 -0.007369 -0.000696 -0.001142 -0.000069 14 H -0.255033 0.717113 0.010664 0.001703 0.000123 0.000028 15 C -0.007369 0.010664 6.924860 0.434578 0.397171 0.500922 16 H -0.000696 0.001703 0.434578 0.365790 0.007137 -0.000433 17 H -0.001142 0.000123 0.397171 0.007137 0.437199 -0.029089 18 H -0.000069 0.000028 0.500922 -0.000433 -0.029089 0.437832 19 O 0.001094 0.000959 0.051127 0.004008 0.045551 -0.011131 20 H 0.000094 -0.000086 -0.025861 0.000785 -0.008267 0.001529 21 O 0.003177 0.021604 0.000543 -0.000116 0.000301 0.000055 22 O 0.037410 0.029770 -0.000175 0.000007 0.000098 0.000003 19 20 21 22 1 H 0.004028 0.007435 0.000022 -0.000002 2 C 0.007331 -0.000139 0.000964 0.000379 3 H -0.002504 -0.003612 -0.000100 0.000020 4 H -0.014971 0.010428 0.000047 0.000018 5 C -0.640872 0.050186 0.002173 0.001925 6 C 0.129655 -0.002320 -0.006356 0.014863 7 H 0.000776 -0.004286 0.004028 0.002655 8 H 0.024301 -0.001466 0.005167 0.001121 9 C -0.004562 0.000191 -0.069455 -0.055293 10 H -0.002339 0.004626 -0.025073 -0.000623 11 H 0.017591 -0.001793 -0.013093 -0.004813 12 C 0.015530 0.003172 0.071182 -0.092868 13 H 0.001094 0.000094 0.003177 0.037410 14 H 0.000959 -0.000086 0.021604 0.029770 15 C 0.051127 -0.025861 0.000543 -0.000175 16 H 0.004008 0.000785 -0.000116 0.000007 17 H 0.045551 -0.008267 0.000301 0.000098 18 H -0.011131 0.001529 0.000055 0.000003 19 O 9.151655 0.105870 -0.001735 -0.000249 20 H 0.105870 0.742247 -0.000003 0.000095 21 O -0.001735 -0.000003 8.433342 -0.278168 22 O -0.000249 0.000095 -0.278168 8.737604 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000259 0.000725 0.000019 -0.000281 0.000051 -0.000142 2 C 0.000725 0.000841 0.000314 0.001910 -0.000834 -0.002624 3 H 0.000019 0.000314 -0.000134 0.000129 0.000151 -0.000200 4 H -0.000281 0.001910 0.000129 0.002763 0.000740 -0.000319 5 C 0.000051 -0.000834 0.000151 0.000740 0.016171 0.001190 6 C -0.000142 -0.002624 -0.000200 -0.000319 0.001190 0.017390 7 H -0.000459 0.001125 0.000042 0.000549 0.005358 0.006854 8 H -0.000233 -0.002117 -0.000066 -0.001391 -0.020802 -0.007265 9 C 0.000014 -0.000450 -0.000065 -0.000559 0.004220 -0.016041 10 H -0.000080 0.000995 0.000165 -0.000178 -0.004348 -0.000292 11 H 0.000111 -0.000621 -0.000213 0.000017 -0.001697 0.002122 12 C 0.000054 0.000199 -0.000052 -0.000075 0.004896 0.002556 13 H 0.000033 -0.000515 -0.000092 -0.000064 -0.000375 0.003180 14 H -0.000027 0.000358 0.000110 0.000050 0.000798 -0.006480 15 C -0.000173 0.000991 0.000095 -0.001377 -0.003356 0.000163 16 H -0.000050 0.000620 0.000026 -0.000001 0.002529 0.000144 17 H -0.000010 0.000688 0.000040 0.000457 0.004775 0.002249 18 H 0.000117 -0.002277 -0.000297 -0.002300 -0.010657 -0.001725 19 O 0.000045 0.000320 -0.000032 -0.000069 0.002394 -0.000887 20 H 0.000001 0.000422 0.000032 -0.000033 -0.001372 0.000843 21 O 0.000021 -0.000036 0.000012 -0.000005 0.000219 -0.001588 22 O -0.000004 -0.000013 -0.000003 0.000000 -0.000322 0.001017 7 8 9 10 11 12 1 H -0.000459 -0.000233 0.000014 -0.000080 0.000111 0.000054 2 C 0.001125 -0.002117 -0.000450 0.000995 -0.000621 0.000199 3 H 0.000042 -0.000066 -0.000065 0.000165 -0.000213 -0.000052 4 H 0.000549 -0.001391 -0.000559 -0.000178 0.000017 -0.000075 5 C 0.005358 -0.020802 0.004220 -0.004348 -0.001697 0.004896 6 C 0.006854 -0.007265 -0.016041 -0.000292 0.002122 0.002556 7 H 0.002088 -0.009410 -0.001150 -0.007600 0.004996 0.004135 8 H -0.009410 0.037897 0.000684 0.010614 -0.002498 -0.006990 9 C -0.001150 0.000684 0.050616 0.004242 -0.007076 -0.025293 10 H -0.007600 0.010614 0.004242 -0.008757 0.009678 -0.005886 11 H 0.004996 -0.002498 -0.007076 0.009678 -0.005258 -0.005979 12 C 0.004135 -0.006990 -0.025293 -0.005886 -0.005979 0.007227 13 H 0.003818 -0.006253 -0.019387 0.004530 -0.004968 0.011431 14 H -0.006310 0.003399 -0.004491 -0.003522 0.007909 0.007145 15 C -0.004049 0.003882 0.002951 -0.000929 0.002295 0.000237 16 H -0.000384 0.000272 -0.000372 -0.000287 0.000304 -0.000057 17 H 0.001115 -0.001399 -0.001609 -0.000791 -0.001319 -0.000747 18 H -0.000194 0.001063 0.002202 0.000863 -0.000110 0.000120 19 O 0.000366 -0.001248 0.000085 -0.001060 0.000245 0.000389 20 H -0.000312 0.001307 -0.000617 0.000303 -0.000031 -0.000163 21 O -0.000039 0.000326 0.031811 0.003443 0.000871 -0.021034 22 O -0.000106 -0.000033 -0.014790 -0.000095 0.001073 0.004769 13 14 15 16 17 18 1 H 0.000033 -0.000027 -0.000173 -0.000050 -0.000010 0.000117 2 C -0.000515 0.000358 0.000991 0.000620 0.000688 -0.002277 3 H -0.000092 0.000110 0.000095 0.000026 0.000040 -0.000297 4 H -0.000064 0.000050 -0.001377 -0.000001 0.000457 -0.002300 5 C -0.000375 0.000798 -0.003356 0.002529 0.004775 -0.010657 6 C 0.003180 -0.006480 0.000163 0.000144 0.002249 -0.001725 7 H 0.003818 -0.006310 -0.004049 -0.000384 0.001115 -0.000194 8 H -0.006253 0.003399 0.003882 0.000272 -0.001399 0.001063 9 C -0.019387 -0.004491 0.002951 -0.000372 -0.001609 0.002202 10 H 0.004530 -0.003522 -0.000929 -0.000287 -0.000791 0.000863 11 H -0.004968 0.007909 0.002295 0.000304 -0.001319 -0.000110 12 C 0.011431 0.007145 0.000237 -0.000057 -0.000747 0.000120 13 H 0.037366 -0.015393 0.000632 0.000069 -0.000162 0.000111 14 H -0.015393 0.031162 -0.000682 -0.000086 0.000202 -0.000134 15 C 0.000632 -0.000682 -0.000448 -0.002358 -0.003518 0.006607 16 H 0.000069 -0.000086 -0.002358 -0.000397 0.001002 -0.000878 17 H -0.000162 0.000202 -0.003518 0.001002 0.004563 -0.005781 18 H 0.000111 -0.000134 0.006607 -0.000878 -0.005781 0.013387 19 O 0.000160 -0.000061 -0.000711 -0.000105 0.000294 -0.000151 20 H 0.000003 0.000004 -0.000249 -0.000004 0.000029 0.000003 21 O -0.013671 -0.012297 0.000004 -0.000016 0.000063 -0.000010 22 O 0.009985 0.007866 -0.000061 -0.000001 0.000000 -0.000002 19 20 21 22 1 H 0.000045 0.000001 0.000021 -0.000004 2 C 0.000320 0.000422 -0.000036 -0.000013 3 H -0.000032 0.000032 0.000012 -0.000003 4 H -0.000069 -0.000033 -0.000005 0.000000 5 C 0.002394 -0.001372 0.000219 -0.000322 6 C -0.000887 0.000843 -0.001588 0.001017 7 H 0.000366 -0.000312 -0.000039 -0.000106 8 H -0.001248 0.001307 0.000326 -0.000033 9 C 0.000085 -0.000617 0.031811 -0.014790 10 H -0.001060 0.000303 0.003443 -0.000095 11 H 0.000245 -0.000031 0.000871 0.001073 12 C 0.000389 -0.000163 -0.021034 0.004769 13 H 0.000160 0.000003 -0.013671 0.009985 14 H -0.000061 0.000004 -0.012297 0.007866 15 C -0.000711 -0.000249 0.000004 -0.000061 16 H -0.000105 -0.000004 -0.000016 -0.000001 17 H 0.000294 0.000029 0.000063 0.000000 18 H -0.000151 0.000003 -0.000010 -0.000002 19 O 0.000072 -0.000074 -0.000063 0.000021 20 H -0.000074 -0.000055 -0.000017 0.000002 21 O -0.000063 -0.000017 0.461817 -0.165504 22 O 0.000021 0.000002 -0.165504 0.869287 Mulliken charges and spin densities: 1 2 1 H 0.259168 -0.000009 2 C -1.564761 0.000021 3 H 0.278727 -0.000020 4 H 0.250523 -0.000037 5 C 2.322971 -0.000271 6 C -0.731791 0.000146 7 H 0.313265 0.000433 8 H 0.378688 -0.000259 9 C -0.152993 0.004928 10 H 0.303959 0.001011 11 H 0.216468 -0.000148 12 C -0.475442 -0.023118 13 H 0.220543 0.010438 14 H 0.232981 0.009521 15 C -1.343610 -0.000054 16 H 0.312738 -0.000027 17 H 0.269323 0.000140 18 H 0.211466 -0.000040 19 O -0.881114 -0.000070 20 H 0.121178 0.000023 21 O -0.148508 0.284306 22 O -0.393778 0.713088 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.776343 -0.000045 5 C 2.322971 -0.000271 6 C -0.039839 0.000319 9 C 0.367435 0.005791 12 C -0.021918 -0.003158 15 C -0.550083 0.000018 19 O -0.759937 -0.000047 21 O -0.148508 0.284306 22 O -0.393778 0.713088 Electronic spatial extent (au): = 1987.5712 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2245 Y= -1.9534 Z= -1.0431 Tot= 3.9117 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.3327 YY= -55.4495 ZZ= -54.6586 XY= 0.9929 XZ= 0.8491 YZ= -3.4294 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.5191 YY= 5.3641 ZZ= 6.1550 XY= 0.9929 XZ= 0.8491 YZ= -3.4294 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -60.6878 YYY= 1.4832 ZZZ= 6.2942 XYY= 4.3735 XXY= -7.0781 XXZ= -3.3709 XZZ= 9.1050 YZZ= -6.2635 YYZ= 3.9411 XYZ= 4.8273 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2329.1146 YYYY= -272.9381 ZZZZ= -189.1507 XXXY= -4.1436 XXXZ= -10.2035 YYYX= 2.2169 YYYZ= -3.2864 ZZZX= -12.4755 ZZZY= -9.1678 XXYY= -384.6880 XXZZ= -363.5855 YYZZ= -78.4429 XXYZ= -15.6733 YYXZ= -5.7046 ZZXY= 12.4415 N-N= 4.762573965461D+02 E-N=-2.032472240539D+03 KE= 4.593175318881D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.00105 0.00038 0.00035 2 C(13) -0.00006 -0.06196 -0.02211 -0.02067 3 H(1) 0.00000 0.00261 0.00093 0.00087 4 H(1) -0.00001 -0.04377 -0.01562 -0.01460 5 C(13) -0.00013 -0.15141 -0.05403 -0.05051 6 C(13) -0.00075 -0.84198 -0.30044 -0.28085 7 H(1) 0.00011 0.47269 0.16867 0.15767 8 H(1) 0.00006 0.27853 0.09939 0.09291 9 C(13) -0.00102 -1.14684 -0.40922 -0.38254 10 H(1) -0.00008 -0.36067 -0.12870 -0.12031 11 H(1) -0.00008 -0.37599 -0.13416 -0.12542 12 C(13) -0.01084 -12.18067 -4.34636 -4.06303 13 H(1) 0.00501 22.41145 7.99696 7.47566 14 H(1) 0.00501 22.38580 7.98781 7.46710 15 C(13) 0.00000 0.00496 0.00177 0.00165 16 H(1) 0.00000 -0.00316 -0.00113 -0.00105 17 H(1) 0.00000 -0.00098 -0.00035 -0.00033 18 H(1) 0.00000 -0.01088 -0.00388 -0.00363 19 O(17) -0.00001 0.00558 0.00199 0.00186 20 H(1) 0.00000 -0.00045 -0.00016 -0.00015 21 O(17) 0.03943 -23.90312 -8.52923 -7.97322 22 O(17) 0.03938 -23.87120 -8.51784 -7.96257 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000771 -0.000335 -0.000436 2 Atom 0.000831 -0.000422 -0.000410 3 Atom 0.000746 -0.000379 -0.000368 4 Atom 0.000616 -0.000307 -0.000309 5 Atom 0.001349 -0.000680 -0.000669 6 Atom 0.002342 -0.001478 -0.000864 7 Atom 0.002322 -0.001251 -0.001072 8 Atom 0.002510 -0.000960 -0.001550 9 Atom 0.008461 -0.005082 -0.003379 10 Atom 0.007184 -0.004001 -0.003184 11 Atom 0.007001 -0.003371 -0.003631 12 Atom 0.014587 -0.002163 -0.012424 13 Atom 0.006932 0.002585 -0.009517 14 Atom 0.005948 -0.003157 -0.002791 15 Atom 0.001224 -0.000583 -0.000641 16 Atom 0.001054 -0.000576 -0.000477 17 Atom 0.001415 -0.000556 -0.000858 18 Atom 0.000763 -0.000357 -0.000406 19 Atom 0.001228 -0.000692 -0.000537 20 Atom 0.001121 -0.000630 -0.000491 21 Atom -0.807794 -0.638687 1.446480 22 Atom -1.519587 -1.158291 2.677877 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000369 -0.000007 0.000000 2 Atom 0.000156 0.000068 0.000000 3 Atom 0.000211 0.000252 0.000042 4 Atom 0.000083 0.000018 -0.000002 5 Atom 0.000207 0.000145 -0.000031 6 Atom 0.000193 0.000172 -0.000269 7 Atom 0.000846 0.001209 0.000299 8 Atom 0.001555 -0.000076 -0.000025 9 Atom 0.000683 0.000575 -0.000579 10 Atom -0.001598 -0.003355 0.000390 11 Atom -0.003554 0.002682 -0.000843 12 Atom 0.011097 0.004112 0.003615 13 Atom 0.012543 -0.003554 -0.002382 14 Atom 0.008255 0.010364 0.006854 15 Atom -0.000395 0.000227 -0.000045 16 Atom -0.000342 0.000524 -0.000098 17 Atom -0.000882 0.000146 -0.000057 18 Atom -0.000273 0.000083 -0.000019 19 Atom -0.000059 -0.000505 0.000063 20 Atom 0.000213 -0.000568 -0.000070 21 Atom 0.061760 -0.066806 -0.639599 22 Atom 0.054835 -0.141295 -1.180627 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0004 -0.239 -0.085 -0.080 -0.2859 0.9397 -0.1876 1 H(1) Bbb -0.0004 -0.233 -0.083 -0.078 -0.0499 0.1808 0.9822 Bcc 0.0009 0.471 0.168 0.157 0.9570 0.2902 -0.0048 Baa -0.0004 -0.059 -0.021 -0.020 -0.1307 0.9572 0.2581 2 C(13) Bbb -0.0004 -0.055 -0.020 -0.018 -0.0200 -0.2629 0.9646 Bcc 0.0009 0.115 0.041 0.038 0.9912 0.1210 0.0535 Baa -0.0004 -0.226 -0.081 -0.075 -0.2629 0.4219 0.8677 3 H(1) Bbb -0.0004 -0.221 -0.079 -0.074 -0.0633 0.8898 -0.4519 Bcc 0.0008 0.447 0.160 0.149 0.9628 0.1737 0.2072 Baa -0.0003 -0.169 -0.060 -0.056 -0.0885 0.8958 0.4357 4 H(1) Bbb -0.0003 -0.164 -0.059 -0.055 0.0222 -0.4355 0.8999 Bcc 0.0006 0.333 0.119 0.111 0.9958 0.0893 0.0187 Baa -0.0007 -0.099 -0.035 -0.033 -0.1202 0.7798 0.6144 5 C(13) Bbb -0.0006 -0.086 -0.031 -0.029 0.0069 -0.6182 0.7860 Bcc 0.0014 0.185 0.066 0.062 0.9927 0.0987 0.0689 Baa -0.0016 -0.214 -0.076 -0.071 -0.0612 0.9317 0.3579 6 C(13) Bbb -0.0008 -0.103 -0.037 -0.034 -0.0293 -0.3601 0.9325 Bcc 0.0024 0.317 0.113 0.106 0.9977 0.0466 0.0494 Baa -0.0015 -0.789 -0.281 -0.263 -0.1202 -0.5953 0.7944 7 H(1) Bbb -0.0014 -0.760 -0.271 -0.253 -0.3456 0.7753 0.5287 Bcc 0.0029 1.548 0.553 0.517 0.9306 0.2110 0.2990 Baa -0.0016 -0.831 -0.296 -0.277 -0.3060 0.7734 -0.5551 8 H(1) Bbb -0.0015 -0.827 -0.295 -0.276 -0.1849 0.5237 0.8316 Bcc 0.0031 1.657 0.591 0.553 0.9339 0.3572 -0.0172 Baa -0.0053 -0.712 -0.254 -0.238 -0.0598 0.9512 0.3029 9 C(13) Bbb -0.0032 -0.431 -0.154 -0.144 -0.0290 -0.3049 0.9519 Bcc 0.0085 1.143 0.408 0.381 0.9978 0.0482 0.0459 Baa -0.0043 -2.282 -0.814 -0.761 0.2713 0.7894 0.5507 10 H(1) Bbb -0.0041 -2.196 -0.784 -0.732 0.1487 -0.5996 0.7863 Bcc 0.0084 4.478 1.598 1.494 0.9510 -0.1314 -0.2800 Baa -0.0045 -2.386 -0.851 -0.796 0.2832 0.9574 0.0568 11 H(1) Bbb -0.0043 -2.278 -0.813 -0.760 -0.2286 0.0098 0.9735 Bcc 0.0087 4.664 1.664 1.556 0.9314 -0.2887 0.2216 Baa -0.0136 -1.823 -0.651 -0.608 -0.0332 -0.2720 0.9617 12 C(13) Bbb -0.0074 -0.989 -0.353 -0.330 -0.4728 0.8521 0.2247 Bcc 0.0210 2.812 1.003 0.938 0.8806 0.4472 0.1569 Baa -0.0103 -5.476 -1.954 -1.827 0.2405 -0.0551 0.9691 13 H(1) Bbb -0.0079 -4.204 -1.500 -1.402 -0.6064 0.7711 0.1943 Bcc 0.0181 9.680 3.454 3.229 0.7579 0.6344 -0.1520 Baa -0.0103 -5.480 -1.955 -1.828 -0.3039 -0.4542 0.8374 14 H(1) Bbb -0.0079 -4.217 -1.505 -1.407 -0.6067 0.7700 0.1975 Bcc 0.0182 9.697 3.460 3.234 0.7346 0.4480 0.5096 Baa -0.0007 -0.090 -0.032 -0.030 -0.2077 -0.5174 0.8302 15 C(13) Bbb -0.0007 -0.089 -0.032 -0.030 0.1084 0.8313 0.5452 Bcc 0.0013 0.179 0.064 0.060 0.9722 -0.2033 0.1166 Baa -0.0006 -0.346 -0.124 -0.116 0.3178 0.7975 -0.5128 16 H(1) Bbb -0.0006 -0.339 -0.121 -0.113 -0.1349 0.5734 0.8081 Bcc 0.0013 0.685 0.244 0.229 0.9385 -0.1876 0.2898 Baa -0.0009 -0.477 -0.170 -0.159 0.3532 0.9337 0.0583 17 H(1) Bbb -0.0009 -0.463 -0.165 -0.154 -0.0766 -0.0332 0.9965 Bcc 0.0018 0.940 0.335 0.313 0.9324 -0.3564 0.0599 Baa -0.0004 -0.224 -0.080 -0.075 0.2276 0.9728 -0.0426 18 H(1) Bbb -0.0004 -0.220 -0.078 -0.073 -0.0574 0.0571 0.9967 Bcc 0.0008 0.444 0.158 0.148 0.9721 -0.2244 0.0688 Baa -0.0007 0.053 0.019 0.018 -0.1308 0.7901 -0.5989 19 O(17) Bbb -0.0006 0.046 0.016 0.015 0.2249 0.6119 0.7582 Bcc 0.0014 -0.099 -0.035 -0.033 0.9656 -0.0355 -0.2577 Baa -0.0007 -0.358 -0.128 -0.119 0.2863 0.1238 0.9501 20 H(1) Bbb -0.0007 -0.350 -0.125 -0.117 -0.1454 0.9858 -0.0847 Bcc 0.0013 0.708 0.253 0.236 0.9471 0.1139 -0.3002 Baa -0.8564 61.966 22.111 20.670 -0.6684 0.7214 0.1810 21 O(17) Bbb -0.7734 55.961 19.968 18.666 0.7430 0.6368 0.2058 Bcc 1.6297 -117.926 -42.079 -39.336 -0.0333 -0.2721 0.9617 Baa -1.5300 110.712 39.505 36.930 0.9342 -0.3505 -0.0670 22 O(17) Bbb -1.4871 107.605 38.396 35.893 0.3553 0.8961 0.2661 Bcc 3.0171 -218.317 -77.901 -72.823 -0.0332 -0.2723 0.9616 --------------------------------------------------------------------------------- 1\1\GINC-NODE362\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\04-Apr-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\M012\\0,2\H,-2.8408138 066,-1.9530170454,0.1470689894\C,-2.9901021311,-0.9940325585,-0.355134 4356\H,-2.9990214299,-1.1786827478,-1.4297502971\H,-3.9624267886,-0.59 92143092,-0.0624771747\C,-1.8890762035,-0.0068463184,0.0227063587\C,-0 .5187030804,-0.6127779734,-0.3210903428\H,-0.5104305535,-0.884552113,- 1.3801282547\H,-0.4227902648,-1.5510579109,0.2366596289\C,0.671619647, 0.2862546054,-0.0071103312\H,0.5848355519,0.6662526327,1.0112829282\H, 0.6837290805,1.1474270094,-0.6763015766\C,1.9707267932,-0.4692144394,- 0.1602585365\H,2.054669668,-1.2955744136,0.5464615586\H,2.1141018066,- 0.8495585235,-1.1724803359\C,-2.111256723,1.3280296356,-0.6733785745\H ,-1.9885489241,1.2241625934,-1.7517582282\H,-1.4072412515,2.0750372602 ,-0.3109201902\H,-3.1183956885,1.6897731756,-0.4703867167\O,-1.9568372 284,0.2787179609,1.4198312775\H,-1.9640800055,-0.5487569974,1.90337879 73\O,3.056389572,0.4458963923,0.114237268\O,4.2145679602,-0.134848915, 0.0006431881\\Version=EM64L-G09RevD.01\State=2-A\HF=-462.045435\S2=0.7 54549\S2-1=0.\S2A=0.750014\RMSD=3.698e-09\RMSF=1.701e-05\Dipole=-1.268 5013,-0.7779033,-0.3926692\Quadrupole=-8.5637072,3.8839456,4.6797616,0 .7373422,0.6359624,-2.535765\PG=C01 [X(C6H13O3)]\\@ WE LOSE BECAUSE WE WIN GAMBLERS, RECOLLECTING WHICH, TOSS THEIR DICE AGAIN.... EMILY DICKINSON BOLTS OF MELODY NO. 533 Job cpu time: 4 days 14 hours 8 minutes 20.7 seconds. File lengths (MBytes): RWF= 539 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Wed Apr 4 19:28:06 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-r012-avtz.chk" ---- M012 ---- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-2.8408138066,-1.9530170454,0.1470689894 C,0,-2.9901021311,-0.9940325585,-0.3551344356 H,0,-2.9990214299,-1.1786827478,-1.4297502971 H,0,-3.9624267886,-0.5992143092,-0.0624771747 C,0,-1.8890762035,-0.0068463184,0.0227063587 C,0,-0.5187030804,-0.6127779734,-0.3210903428 H,0,-0.5104305535,-0.884552113,-1.3801282547 H,0,-0.4227902648,-1.5510579109,0.2366596289 C,0,0.671619647,0.2862546054,-0.0071103312 H,0,0.5848355519,0.6662526327,1.0112829282 H,0,0.6837290805,1.1474270094,-0.6763015766 C,0,1.9707267932,-0.4692144394,-0.1602585365 H,0,2.054669668,-1.2955744136,0.5464615586 H,0,2.1141018066,-0.8495585235,-1.1724803359 C,0,-2.111256723,1.3280296356,-0.6733785745 H,0,-1.9885489241,1.2241625934,-1.7517582282 H,0,-1.4072412515,2.0750372602,-0.3109201902 H,0,-3.1183956885,1.6897731756,-0.4703867167 O,0,-1.9568372284,0.2787179609,1.4198312775 H,0,-1.9640800055,-0.5487569974,1.9033787973 O,0,3.056389572,0.4458963923,0.114237268 O,0,4.2145679602,-0.134848915,0.0006431881 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0928 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0904 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0895 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5263 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5373 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5218 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4276 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0934 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0957 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5244 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0904 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0907 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5106 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0906 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0908 calculate D2E/DX2 analytically ! ! R16 R(12,21) 1.4462 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0903 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0886 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0892 calculate D2E/DX2 analytically ! ! R20 R(19,20) 0.9584 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.3006 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 107.7837 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.4515 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.8109 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.5905 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 111.0634 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.0547 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.4357 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 110.4137 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 109.7188 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 111.9378 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 109.8777 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 105.3821 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 108.7433 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 107.5601 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 114.68 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.2316 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 109.8885 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.3796 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 109.6178 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 110.3628 calculate D2E/DX2 analytically ! ! A21 A(6,9,12) 110.8367 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 107.3824 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.7192 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 108.8521 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 112.2994 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 112.4271 calculate D2E/DX2 analytically ! ! A27 A(9,12,21) 108.0536 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 109.0881 calculate D2E/DX2 analytically ! ! A29 A(13,12,21) 107.3789 calculate D2E/DX2 analytically ! ! A30 A(14,12,21) 107.3438 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 110.6354 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 110.8065 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 109.9425 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.7783 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.6648 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 107.9408 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 108.7479 calculate D2E/DX2 analytically ! ! A38 A(12,21,22) 111.6773 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 56.7649 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) -179.5902 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -63.8651 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -63.005 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 60.6399 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) 176.365 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 176.7118 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -59.6433 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 56.0818 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) 55.7948 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -58.8493 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) 179.2499 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -66.9476 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 178.4083 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 56.5075 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 176.328 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 61.6839 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -60.2169 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -66.6089 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) 172.6558 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 53.419 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 55.5763 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -65.159 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) 175.6043 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 174.9812 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 54.2459 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -64.9908 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) 52.1137 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) -68.2482 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) 170.9883 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) 49.3693 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) -68.7035 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,12) 170.6296 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) 172.2098 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) 54.137 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,12) -66.5299 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) -71.5359 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 170.3913 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,12) 49.7244 calculate D2E/DX2 analytically ! ! D40 D(6,9,12,13) -63.3186 calculate D2E/DX2 analytically ! ! D41 D(6,9,12,14) 60.161 calculate D2E/DX2 analytically ! ! D42 D(6,9,12,21) 178.4373 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,13) 57.882 calculate D2E/DX2 analytically ! ! D44 D(10,9,12,14) -178.6384 calculate D2E/DX2 analytically ! ! D45 D(10,9,12,21) -60.3621 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,13) 175.1229 calculate D2E/DX2 analytically ! ! D47 D(11,9,12,14) -61.3975 calculate D2E/DX2 analytically ! ! D48 D(11,9,12,21) 56.8788 calculate D2E/DX2 analytically ! ! D49 D(9,12,21,22) -179.9448 calculate D2E/DX2 analytically ! ! D50 D(13,12,21,22) 58.7095 calculate D2E/DX2 analytically ! ! D51 D(14,12,21,22) -58.4667 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 -2.840814 -1.953017 0.147069 2 6 0 -2.990102 -0.994033 -0.355134 3 1 0 -2.999021 -1.178683 -1.429750 4 1 0 -3.962427 -0.599214 -0.062477 5 6 0 -1.889076 -0.006846 0.022706 6 6 0 -0.518703 -0.612778 -0.321090 7 1 0 -0.510431 -0.884552 -1.380128 8 1 0 -0.422790 -1.551058 0.236660 9 6 0 0.671620 0.286255 -0.007110 10 1 0 0.584836 0.666253 1.011283 11 1 0 0.683729 1.147427 -0.676302 12 6 0 1.970727 -0.469214 -0.160259 13 1 0 2.054670 -1.295574 0.546462 14 1 0 2.114102 -0.849559 -1.172480 15 6 0 -2.111257 1.328030 -0.673379 16 1 0 -1.988549 1.224163 -1.751758 17 1 0 -1.407241 2.075037 -0.310920 18 1 0 -3.118396 1.689773 -0.470387 19 8 0 -1.956837 0.278718 1.419831 20 1 0 -1.964080 -0.548757 1.903379 21 8 0 3.056390 0.445896 0.114237 22 8 0 4.214568 -0.134849 0.000643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092770 0.000000 3 H 1.763798 1.090401 0.000000 4 H 1.770510 1.089470 1.770133 0.000000 5 C 2.169989 1.526289 2.171361 2.157994 0.000000 6 C 2.721693 2.500865 2.775131 3.453447 1.537294 7 H 2.984063 2.685399 2.506404 3.705928 2.153828 8 H 2.452842 2.692877 3.090720 3.677569 2.140178 9 C 4.168369 3.894671 4.200423 4.718210 2.577588 10 H 4.398012 4.171789 4.712373 4.840657 2.747833 11 H 4.765826 4.264509 4.420534 5.001430 2.905217 12 C 5.044506 4.992318 5.178161 5.935383 3.891701 13 H 4.955553 5.133568 5.427603 6.087789 4.181898 14 H 5.245000 5.171250 5.130160 6.182150 4.261933 15 C 3.459863 2.503122 2.764748 2.741222 1.521773 16 H 3.798206 2.806075 2.626482 3.174046 2.161944 17 H 4.300012 3.453490 3.791074 3.707063 2.162802 18 H 3.705162 2.689341 3.026990 2.473508 2.152414 19 O 2.716980 2.416202 3.366048 2.643935 1.427619 20 H 2.413552 2.520292 3.546500 2.803663 1.958627 21 O 6.366543 6.233279 6.456869 7.098399 4.966990 22 O 7.287358 7.264437 7.427751 8.190413 6.105026 6 7 8 9 10 6 C 0.000000 7 H 1.093385 0.000000 8 H 1.095743 1.750975 0.000000 9 C 1.524372 2.157130 2.152411 0.000000 10 H 2.151496 3.053433 2.555742 1.090438 0.000000 11 H 2.161097 2.459742 3.056093 1.090679 1.757626 12 C 2.498747 2.795841 2.656474 1.510585 2.140675 13 H 2.800197 3.234258 2.509792 2.172890 2.495042 14 H 2.777155 2.632966 2.985565 2.174607 3.066783 15 C 2.535166 2.820932 3.459513 3.045260 3.247298 16 H 2.753472 2.601849 3.755963 3.316619 3.816801 17 H 2.830893 3.272101 3.797045 2.759295 2.775115 18 H 3.475979 3.775747 4.274247 4.068010 4.117871 19 O 2.427716 3.359325 2.664822 2.990820 2.603305 20 H 2.653578 3.606560 2.481559 3.360673 2.961259 21 O 3.753877 4.089673 4.013416 2.393186 2.638527 22 O 4.768205 4.979377 4.854528 3.567894 3.852027 11 12 13 14 15 11 H 0.000000 12 C 2.129834 0.000000 13 H 3.056613 1.090583 0.000000 14 H 2.506015 1.090785 1.776858 0.000000 15 C 2.800816 4.489540 5.072105 4.779607 0.000000 16 H 2.881591 4.590889 5.289471 4.633317 1.090297 17 H 2.316489 4.231617 4.907235 4.657832 1.088593 18 H 3.846127 5.536838 6.058621 5.858342 1.089217 19 O 3.481525 4.299052 4.396972 4.956373 2.346578 20 H 4.067270 4.443831 4.306891 5.116929 3.191186 21 O 2.597425 1.446181 2.054989 2.054690 5.301232 22 O 3.816976 2.274316 2.512043 2.509778 6.527662 16 17 18 19 20 16 H 0.000000 17 H 1.771418 0.000000 18 H 1.770667 1.761223 0.000000 19 O 3.309660 2.554275 2.629300 0.000000 20 H 4.062495 3.478144 3.460957 0.958429 0.000000 21 O 5.434983 4.770625 6.325898 5.183143 5.421760 22 O 6.587601 6.048587 7.571227 6.345973 6.478226 21 22 21 O 0.000000 22 O 1.300594 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 -2.836274 -1.951166 0.104159 2 6 0 -2.984084 -0.981857 -0.378270 3 1 0 -2.991699 -1.144199 -1.456492 4 1 0 -3.956476 -0.592350 -0.078799 5 6 0 -1.882751 -0.003655 0.021413 6 6 0 -0.512417 -0.603512 -0.333026 7 1 0 -0.502934 -0.853298 -1.397455 8 1 0 -0.418041 -1.553226 0.205295 9 6 0 0.678225 0.287801 0.001104 10 1 0 0.590375 0.646696 1.027033 11 1 0 0.691958 1.162639 -0.650087 12 6 0 1.976911 -0.465450 -0.165922 13 1 0 2.059208 -1.306343 0.523640 14 1 0 2.121342 -0.824867 -1.185613 15 6 0 -2.102878 1.345544 -0.647166 16 1 0 -1.978794 1.263932 -1.727301 17 1 0 -1.398734 2.084278 -0.268368 18 1 0 -3.109990 1.703870 -0.438073 19 8 0 -1.952170 0.252965 1.424062 20 1 0 -1.960757 -0.584342 1.890354 21 8 0 3.062960 0.442846 0.128926 22 8 0 4.220808 -0.136416 0.004876 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1081135 0.5808359 0.5721633 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 476.2716207644 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 = 476.2573965461 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.60D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r012-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 = 0.7545 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) = -462.045435011 A.U. after 2 cycles NFock= 2 Conv=0.51D-09 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, 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 0.13977818D+03 **** Warning!!: The largest beta MO coefficient is 0.12565263D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.16D-14 1.45D-09 XBig12= 7.09D+01 1.71D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.16D-14 1.45D-09 XBig12= 7.17D+00 2.87D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 8.68D-01 2.00D-01. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 2.23D-02 1.75D-02. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 2.89D-04 1.29D-03. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 2.65D-06 1.34D-04. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 2.58D-08 1.23D-05. 34 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 2.82D-10 1.21D-06. 5 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 3.30D-12 1.37D-07. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 6.36D-14 1.36D-08. 2 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 4.07D-15 6.56D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 506 with 69 vectors. Isotropic polarizability for W= 0.000000 90.69 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 -- -19.37244 -19.31927 -19.25823 -10.35571 -10.35073 Alpha occ. eigenvalues -- -10.29847 -10.29732 -10.28464 -10.27860 -1.30662 Alpha occ. eigenvalues -- -1.13688 -0.98992 -0.91722 -0.86656 -0.80245 Alpha occ. eigenvalues -- -0.78094 -0.71700 -0.67599 -0.62412 -0.61709 Alpha occ. eigenvalues -- -0.58327 -0.57943 -0.56857 -0.54522 -0.53785 Alpha occ. eigenvalues -- -0.50304 -0.49201 -0.47797 -0.46441 -0.45929 Alpha occ. eigenvalues -- -0.45768 -0.43966 -0.42944 -0.40968 -0.37294 Alpha occ. eigenvalues -- -0.36391 -0.36249 Alpha virt. eigenvalues -- 0.02346 0.03372 0.03595 0.03899 0.05244 Alpha virt. eigenvalues -- 0.05456 0.05550 0.05765 0.05955 0.07624 Alpha virt. eigenvalues -- 0.07931 0.08192 0.08636 0.09937 0.10676 Alpha virt. eigenvalues -- 0.10748 0.11215 0.11738 0.12025 0.12428 Alpha virt. eigenvalues -- 0.12548 0.13450 0.13755 0.13924 0.14179 Alpha virt. eigenvalues -- 0.14529 0.14885 0.15348 0.15803 0.16233 Alpha virt. eigenvalues -- 0.17074 0.17723 0.18254 0.18415 0.19500 Alpha virt. eigenvalues -- 0.19885 0.20430 0.20656 0.21205 0.21737 Alpha virt. eigenvalues -- 0.21899 0.22842 0.23214 0.23315 0.23559 Alpha virt. eigenvalues -- 0.23672 0.24329 0.24643 0.25179 0.25664 Alpha virt. eigenvalues -- 0.26360 0.26534 0.27881 0.28112 0.28624 Alpha virt. eigenvalues -- 0.28865 0.29250 0.29848 0.30578 0.30974 Alpha virt. eigenvalues -- 0.31108 0.31580 0.31962 0.32794 0.33482 Alpha virt. eigenvalues -- 0.33656 0.34109 0.34671 0.34889 0.35304 Alpha virt. eigenvalues -- 0.36179 0.36456 0.36488 0.37006 0.37448 Alpha virt. eigenvalues -- 0.37545 0.37898 0.38161 0.38727 0.39452 Alpha virt. eigenvalues -- 0.39780 0.40066 0.40520 0.40653 0.41473 Alpha virt. eigenvalues -- 0.41653 0.42219 0.42964 0.43079 0.43551 Alpha virt. eigenvalues -- 0.43929 0.44259 0.44902 0.45638 0.45880 Alpha virt. eigenvalues -- 0.46178 0.46905 0.47328 0.48071 0.48475 Alpha virt. eigenvalues -- 0.48620 0.49581 0.50277 0.50876 0.51530 Alpha virt. eigenvalues -- 0.51829 0.52302 0.52627 0.52740 0.53337 Alpha virt. eigenvalues -- 0.54039 0.54331 0.54882 0.55132 0.55967 Alpha virt. eigenvalues -- 0.56466 0.56792 0.57742 0.58314 0.58528 Alpha virt. eigenvalues -- 0.59630 0.59771 0.60313 0.60922 0.61090 Alpha virt. eigenvalues -- 0.62080 0.62524 0.62780 0.63727 0.64174 Alpha virt. eigenvalues -- 0.65323 0.65739 0.66123 0.67392 0.67599 Alpha virt. eigenvalues -- 0.69109 0.69455 0.70021 0.70767 0.71118 Alpha virt. eigenvalues -- 0.71460 0.72863 0.73715 0.73877 0.74295 Alpha virt. eigenvalues -- 0.74908 0.75314 0.75954 0.76740 0.77569 Alpha virt. eigenvalues -- 0.78148 0.78919 0.79203 0.80054 0.80278 Alpha virt. eigenvalues -- 0.80760 0.81449 0.81963 0.82873 0.83174 Alpha virt. eigenvalues -- 0.83331 0.83883 0.84438 0.85260 0.85287 Alpha virt. eigenvalues -- 0.86240 0.86845 0.87189 0.87570 0.88496 Alpha virt. eigenvalues -- 0.89313 0.89562 0.89798 0.90539 0.91444 Alpha virt. eigenvalues -- 0.92156 0.92884 0.93390 0.94179 0.94320 Alpha virt. eigenvalues -- 0.95382 0.95847 0.96071 0.96760 0.97318 Alpha virt. eigenvalues -- 0.98246 0.98350 0.99501 0.99825 1.00274 Alpha virt. eigenvalues -- 1.01597 1.01808 1.02094 1.03058 1.03161 Alpha virt. eigenvalues -- 1.04427 1.05138 1.05828 1.06380 1.06881 Alpha virt. eigenvalues -- 1.07164 1.08088 1.08131 1.08662 1.09827 Alpha virt. eigenvalues -- 1.10275 1.10372 1.10782 1.11765 1.12452 Alpha virt. eigenvalues -- 1.12871 1.13442 1.15036 1.15404 1.15804 Alpha virt. eigenvalues -- 1.16483 1.17418 1.17751 1.18627 1.18851 Alpha virt. eigenvalues -- 1.19992 1.20958 1.21257 1.22434 1.23011 Alpha virt. eigenvalues -- 1.23320 1.24011 1.25257 1.25716 1.27545 Alpha virt. eigenvalues -- 1.27950 1.28362 1.28759 1.29625 1.30103 Alpha virt. eigenvalues -- 1.30915 1.32383 1.32819 1.33080 1.34045 Alpha virt. eigenvalues -- 1.35456 1.36728 1.37184 1.37605 1.38556 Alpha virt. eigenvalues -- 1.39621 1.39899 1.40341 1.40860 1.41374 Alpha virt. eigenvalues -- 1.42454 1.43224 1.43945 1.44765 1.45497 Alpha virt. eigenvalues -- 1.46037 1.46837 1.47428 1.48104 1.49581 Alpha virt. eigenvalues -- 1.50348 1.50614 1.51603 1.52144 1.52411 Alpha virt. eigenvalues -- 1.53808 1.54786 1.55441 1.56100 1.56143 Alpha virt. eigenvalues -- 1.57366 1.58205 1.58479 1.58826 1.59222 Alpha virt. eigenvalues -- 1.60138 1.60321 1.60770 1.61741 1.62001 Alpha virt. eigenvalues -- 1.63842 1.64130 1.64750 1.64930 1.65654 Alpha virt. eigenvalues -- 1.66261 1.66665 1.67354 1.67824 1.68706 Alpha virt. eigenvalues -- 1.69286 1.69547 1.70405 1.71700 1.72027 Alpha virt. eigenvalues -- 1.72536 1.73952 1.74309 1.74594 1.76091 Alpha virt. eigenvalues -- 1.76645 1.77461 1.77514 1.78250 1.78852 Alpha virt. eigenvalues -- 1.79522 1.80212 1.81244 1.81886 1.83111 Alpha virt. eigenvalues -- 1.84346 1.84533 1.86119 1.86970 1.88206 Alpha virt. eigenvalues -- 1.88758 1.89582 1.90236 1.91093 1.91206 Alpha virt. eigenvalues -- 1.93070 1.93283 1.93891 1.95409 1.96295 Alpha virt. eigenvalues -- 1.97888 1.98398 1.98987 1.99565 2.01174 Alpha virt. eigenvalues -- 2.01927 2.02792 2.03871 2.04012 2.04695 Alpha virt. eigenvalues -- 2.06580 2.07007 2.07165 2.07419 2.07683 Alpha virt. eigenvalues -- 2.09745 2.11526 2.12304 2.12805 2.13971 Alpha virt. eigenvalues -- 2.14596 2.14777 2.15522 2.17666 2.18112 Alpha virt. eigenvalues -- 2.18989 2.20250 2.20556 2.21292 2.21919 Alpha virt. eigenvalues -- 2.22342 2.23874 2.25282 2.26021 2.26989 Alpha virt. eigenvalues -- 2.28496 2.30069 2.30992 2.31400 2.32719 Alpha virt. eigenvalues -- 2.33938 2.35293 2.37009 2.37863 2.39265 Alpha virt. eigenvalues -- 2.40255 2.40768 2.41529 2.42778 2.43149 Alpha virt. eigenvalues -- 2.45053 2.45650 2.47774 2.50460 2.51600 Alpha virt. eigenvalues -- 2.54786 2.55692 2.57110 2.58452 2.62131 Alpha virt. eigenvalues -- 2.63969 2.64321 2.65481 2.66138 2.69080 Alpha virt. eigenvalues -- 2.69834 2.73077 2.74019 2.75982 2.79381 Alpha virt. eigenvalues -- 2.80067 2.81158 2.82212 2.83545 2.85845 Alpha virt. eigenvalues -- 2.87407 2.90816 2.93507 2.94172 2.97265 Alpha virt. eigenvalues -- 3.00950 3.02625 3.03404 3.05475 3.08160 Alpha virt. eigenvalues -- 3.09560 3.10643 3.11639 3.17892 3.18695 Alpha virt. eigenvalues -- 3.19142 3.20836 3.23901 3.25333 3.26945 Alpha virt. eigenvalues -- 3.28887 3.30147 3.32108 3.32878 3.35605 Alpha virt. eigenvalues -- 3.35682 3.36891 3.37717 3.38043 3.38865 Alpha virt. eigenvalues -- 3.42350 3.42824 3.44656 3.46881 3.47729 Alpha virt. eigenvalues -- 3.49071 3.50440 3.51096 3.52384 3.53163 Alpha virt. eigenvalues -- 3.54626 3.55331 3.55474 3.57616 3.58342 Alpha virt. eigenvalues -- 3.59520 3.59772 3.61063 3.62330 3.63688 Alpha virt. eigenvalues -- 3.64723 3.65290 3.66014 3.67038 3.67517 Alpha virt. eigenvalues -- 3.69524 3.70550 3.71879 3.73030 3.74211 Alpha virt. eigenvalues -- 3.74684 3.75834 3.77570 3.77824 3.78691 Alpha virt. eigenvalues -- 3.79222 3.80223 3.81704 3.83057 3.83142 Alpha virt. eigenvalues -- 3.85541 3.85966 3.86510 3.89414 3.90373 Alpha virt. eigenvalues -- 3.91014 3.91810 3.93835 3.95276 3.95587 Alpha virt. eigenvalues -- 3.97459 3.98072 3.98599 3.99340 4.00813 Alpha virt. eigenvalues -- 4.02752 4.04587 4.05210 4.05706 4.07053 Alpha virt. eigenvalues -- 4.08457 4.09453 4.10760 4.12862 4.13315 Alpha virt. eigenvalues -- 4.13785 4.14525 4.16680 4.17586 4.18332 Alpha virt. eigenvalues -- 4.19197 4.21789 4.23352 4.24337 4.26316 Alpha virt. eigenvalues -- 4.27872 4.28629 4.29593 4.32115 4.35636 Alpha virt. eigenvalues -- 4.35885 4.36637 4.38229 4.39370 4.41047 Alpha virt. eigenvalues -- 4.41837 4.43263 4.44703 4.45345 4.46605 Alpha virt. eigenvalues -- 4.48238 4.50262 4.52233 4.53109 4.54959 Alpha virt. eigenvalues -- 4.55324 4.56425 4.57283 4.58557 4.59547 Alpha virt. eigenvalues -- 4.61477 4.61901 4.62631 4.64426 4.65717 Alpha virt. eigenvalues -- 4.66345 4.67223 4.68794 4.71475 4.72369 Alpha virt. eigenvalues -- 4.73795 4.75556 4.77886 4.79303 4.80093 Alpha virt. eigenvalues -- 4.81387 4.84083 4.85742 4.87400 4.88365 Alpha virt. eigenvalues -- 4.89253 4.90102 4.90792 4.92762 4.95381 Alpha virt. eigenvalues -- 4.96202 4.97153 4.98727 5.00236 5.01865 Alpha virt. eigenvalues -- 5.02948 5.05551 5.06806 5.07622 5.08526 Alpha virt. eigenvalues -- 5.09407 5.10278 5.10861 5.15748 5.16059 Alpha virt. eigenvalues -- 5.17020 5.17974 5.20308 5.21009 5.22383 Alpha virt. eigenvalues -- 5.23167 5.25399 5.26759 5.29032 5.29948 Alpha virt. eigenvalues -- 5.31447 5.34194 5.34501 5.36731 5.37945 Alpha virt. eigenvalues -- 5.38746 5.40460 5.42136 5.45325 5.47202 Alpha virt. eigenvalues -- 5.48708 5.50045 5.50232 5.52098 5.54818 Alpha virt. eigenvalues -- 5.57577 5.59658 5.61246 5.62723 5.64671 Alpha virt. eigenvalues -- 5.66439 5.67720 5.70502 5.75507 5.76695 Alpha virt. eigenvalues -- 5.82202 5.84420 5.87215 5.88343 5.89338 Alpha virt. eigenvalues -- 5.91706 5.93177 5.94183 5.95497 5.98310 Alpha virt. eigenvalues -- 5.98661 6.01478 6.02409 6.05931 6.08807 Alpha virt. eigenvalues -- 6.12375 6.14402 6.17570 6.19824 6.22470 Alpha virt. eigenvalues -- 6.23916 6.32486 6.38291 6.39890 6.44524 Alpha virt. eigenvalues -- 6.44592 6.49549 6.57750 6.58220 6.58570 Alpha virt. eigenvalues -- 6.60095 6.61318 6.63377 6.67110 6.68520 Alpha virt. eigenvalues -- 6.70680 6.72023 6.72903 6.77660 6.78874 Alpha virt. eigenvalues -- 6.82937 6.87866 6.91415 6.92120 7.05474 Alpha virt. eigenvalues -- 7.06145 7.14742 7.17243 7.18773 7.24399 Alpha virt. eigenvalues -- 7.24923 7.25556 7.33733 7.38053 7.43966 Alpha virt. eigenvalues -- 7.54788 7.67169 7.77223 7.94722 7.95802 Alpha virt. eigenvalues -- 8.25897 8.32256 13.14271 14.49250 16.79505 Alpha virt. eigenvalues -- 17.35265 17.78427 17.79456 18.10024 18.48478 Alpha virt. eigenvalues -- 19.34952 Beta occ. eigenvalues -- -19.36356 -19.30247 -19.25823 -10.35572 -10.35110 Beta occ. eigenvalues -- -10.29849 -10.29732 -10.28464 -10.27860 -1.27829 Beta occ. eigenvalues -- -1.13688 -0.96350 -0.91291 -0.85960 -0.80245 Beta occ. eigenvalues -- -0.77290 -0.71465 -0.67576 -0.60621 -0.59981 Beta occ. eigenvalues -- -0.57702 -0.57422 -0.55625 -0.54120 -0.52058 Beta occ. eigenvalues -- -0.50127 -0.47788 -0.47003 -0.46194 -0.45907 Beta occ. eigenvalues -- -0.44641 -0.43865 -0.42465 -0.40963 -0.36964 Beta occ. eigenvalues -- -0.34642 Beta virt. eigenvalues -- -0.02977 0.02357 0.03392 0.03635 0.03913 Beta virt. eigenvalues -- 0.05286 0.05484 0.05617 0.05764 0.06008 Beta virt. eigenvalues -- 0.07693 0.08010 0.08215 0.08679 0.09959 Beta virt. eigenvalues -- 0.10678 0.10779 0.11232 0.11748 0.12039 Beta virt. eigenvalues -- 0.12519 0.12573 0.13498 0.13773 0.13988 Beta virt. eigenvalues -- 0.14258 0.14598 0.14918 0.15428 0.15840 Beta virt. eigenvalues -- 0.16250 0.17152 0.17775 0.18259 0.18582 Beta virt. eigenvalues -- 0.19608 0.20141 0.20484 0.20766 0.21379 Beta virt. eigenvalues -- 0.21846 0.21924 0.22928 0.23341 0.23440 Beta virt. eigenvalues -- 0.23711 0.23976 0.24559 0.24746 0.25265 Beta virt. eigenvalues -- 0.25800 0.26538 0.26728 0.27906 0.28161 Beta virt. eigenvalues -- 0.28656 0.28886 0.29264 0.30025 0.30612 Beta virt. eigenvalues -- 0.31086 0.31262 0.31590 0.31980 0.32804 Beta virt. eigenvalues -- 0.33490 0.33713 0.34134 0.34696 0.35070 Beta virt. eigenvalues -- 0.35379 0.36205 0.36471 0.36533 0.37069 Beta virt. eigenvalues -- 0.37517 0.37564 0.37934 0.38177 0.38747 Beta virt. eigenvalues -- 0.39464 0.39838 0.40070 0.40517 0.40662 Beta virt. eigenvalues -- 0.41502 0.41671 0.42235 0.42988 0.43083 Beta virt. eigenvalues -- 0.43582 0.43988 0.44338 0.44960 0.45659 Beta virt. eigenvalues -- 0.45918 0.46187 0.46929 0.47339 0.48117 Beta virt. eigenvalues -- 0.48486 0.48627 0.49602 0.50288 0.50899 Beta virt. eigenvalues -- 0.51558 0.51842 0.52362 0.52660 0.52782 Beta virt. eigenvalues -- 0.53360 0.54083 0.54351 0.54899 0.55153 Beta virt. eigenvalues -- 0.55974 0.56523 0.56813 0.57759 0.58348 Beta virt. eigenvalues -- 0.58562 0.59641 0.59832 0.60346 0.60937 Beta virt. eigenvalues -- 0.61107 0.62103 0.62553 0.62799 0.63754 Beta virt. eigenvalues -- 0.64250 0.65376 0.65896 0.66306 0.67521 Beta virt. eigenvalues -- 0.67630 0.69170 0.69480 0.70092 0.70795 Beta virt. eigenvalues -- 0.71227 0.71554 0.72914 0.73759 0.73899 Beta virt. eigenvalues -- 0.74460 0.74950 0.75399 0.76074 0.76783 Beta virt. eigenvalues -- 0.77604 0.78361 0.78990 0.79235 0.80074 Beta virt. eigenvalues -- 0.80409 0.81164 0.81523 0.82089 0.83003 Beta virt. eigenvalues -- 0.83261 0.83438 0.83927 0.84533 0.85327 Beta virt. eigenvalues -- 0.85441 0.86275 0.86897 0.87268 0.87640 Beta virt. eigenvalues -- 0.88544 0.89334 0.89642 0.89845 0.90593 Beta virt. eigenvalues -- 0.91487 0.92207 0.92941 0.93433 0.94214 Beta virt. eigenvalues -- 0.94356 0.95440 0.95863 0.96104 0.96790 Beta virt. eigenvalues -- 0.97344 0.98303 0.98380 0.99510 0.99875 Beta virt. eigenvalues -- 1.00316 1.01619 1.01835 1.02151 1.03096 Beta virt. eigenvalues -- 1.03352 1.04534 1.05192 1.05840 1.06395 Beta virt. eigenvalues -- 1.06942 1.07229 1.08119 1.08273 1.08784 Beta virt. eigenvalues -- 1.09907 1.10402 1.10451 1.10886 1.11835 Beta virt. eigenvalues -- 1.12487 1.12991 1.13505 1.15046 1.15424 Beta virt. eigenvalues -- 1.15968 1.16542 1.17437 1.17768 1.18662 Beta virt. eigenvalues -- 1.18881 1.19990 1.20984 1.21270 1.22510 Beta virt. eigenvalues -- 1.23115 1.23394 1.24016 1.25336 1.25764 Beta virt. eigenvalues -- 1.27712 1.28060 1.28402 1.28824 1.29856 Beta virt. eigenvalues -- 1.30163 1.30977 1.32412 1.32840 1.33170 Beta virt. eigenvalues -- 1.34346 1.35666 1.36804 1.37255 1.37700 Beta virt. eigenvalues -- 1.38620 1.39680 1.39963 1.40410 1.41055 Beta virt. eigenvalues -- 1.41499 1.42559 1.43247 1.43962 1.44873 Beta virt. eigenvalues -- 1.45523 1.46097 1.46914 1.47472 1.48207 Beta virt. eigenvalues -- 1.49610 1.50397 1.50677 1.51683 1.52173 Beta virt. eigenvalues -- 1.52443 1.53859 1.54829 1.55461 1.56161 Beta virt. eigenvalues -- 1.56199 1.57415 1.58281 1.58514 1.58843 Beta virt. eigenvalues -- 1.59245 1.60217 1.60359 1.60790 1.61828 Beta virt. eigenvalues -- 1.62054 1.63889 1.64147 1.64768 1.65039 Beta virt. eigenvalues -- 1.65687 1.66375 1.66694 1.67415 1.67878 Beta virt. eigenvalues -- 1.68739 1.69357 1.69578 1.70436 1.71801 Beta virt. eigenvalues -- 1.72074 1.72613 1.73984 1.74372 1.74624 Beta virt. eigenvalues -- 1.76125 1.76678 1.77481 1.77639 1.78291 Beta virt. eigenvalues -- 1.78912 1.79565 1.80265 1.81297 1.81921 Beta virt. eigenvalues -- 1.83212 1.84372 1.84555 1.86163 1.87035 Beta virt. eigenvalues -- 1.88230 1.88807 1.89611 1.90294 1.91164 Beta virt. eigenvalues -- 1.91242 1.93160 1.93420 1.93947 1.95441 Beta virt. eigenvalues -- 1.96421 1.97918 1.98666 1.99151 1.99881 Beta virt. eigenvalues -- 2.01377 2.02502 2.02946 2.03974 2.04125 Beta virt. eigenvalues -- 2.04811 2.06816 2.07366 2.07684 2.07734 Beta virt. eigenvalues -- 2.08048 2.10315 2.11816 2.12679 2.13423 Beta virt. eigenvalues -- 2.14155 2.14885 2.15091 2.16073 2.17871 Beta virt. eigenvalues -- 2.18760 2.19121 2.20416 2.20709 2.21391 Beta virt. eigenvalues -- 2.22123 2.22569 2.24263 2.25811 2.26173 Beta virt. eigenvalues -- 2.27486 2.28617 2.30195 2.31297 2.31854 Beta virt. eigenvalues -- 2.32930 2.34190 2.35547 2.37230 2.38060 Beta virt. eigenvalues -- 2.39475 2.40364 2.40953 2.41919 2.42897 Beta virt. eigenvalues -- 2.43238 2.45202 2.45785 2.47921 2.50498 Beta virt. eigenvalues -- 2.51880 2.54918 2.55835 2.57329 2.58638 Beta virt. eigenvalues -- 2.62345 2.64018 2.64554 2.65854 2.66317 Beta virt. eigenvalues -- 2.69365 2.70098 2.73357 2.74437 2.76377 Beta virt. eigenvalues -- 2.79548 2.80145 2.81336 2.82732 2.83963 Beta virt. eigenvalues -- 2.85901 2.87452 2.90978 2.93621 2.94284 Beta virt. eigenvalues -- 2.97448 3.01244 3.03076 3.03554 3.05686 Beta virt. eigenvalues -- 3.08209 3.09640 3.10683 3.11693 3.18021 Beta virt. eigenvalues -- 3.18849 3.20013 3.21865 3.24038 3.25690 Beta virt. eigenvalues -- 3.27006 3.29086 3.30167 3.32346 3.32956 Beta virt. eigenvalues -- 3.35702 3.35932 3.37074 3.37793 3.38110 Beta virt. eigenvalues -- 3.39065 3.42389 3.42835 3.44681 3.46956 Beta virt. eigenvalues -- 3.47768 3.49174 3.50504 3.51123 3.52407 Beta virt. eigenvalues -- 3.53216 3.54665 3.55373 3.55500 3.57679 Beta virt. eigenvalues -- 3.58410 3.59611 3.59844 3.61088 3.62365 Beta virt. eigenvalues -- 3.63707 3.64748 3.65325 3.66051 3.67077 Beta virt. eigenvalues -- 3.67552 3.69563 3.70577 3.71907 3.73054 Beta virt. eigenvalues -- 3.74266 3.74715 3.75851 3.77651 3.77849 Beta virt. eigenvalues -- 3.78767 3.79299 3.80293 3.81725 3.83116 Beta virt. eigenvalues -- 3.83167 3.85595 3.86018 3.86565 3.89454 Beta virt. eigenvalues -- 3.90407 3.91074 3.91852 3.93854 3.95342 Beta virt. eigenvalues -- 3.95664 3.97516 3.98102 3.98621 3.99445 Beta virt. eigenvalues -- 4.01412 4.02789 4.04644 4.05265 4.05840 Beta virt. eigenvalues -- 4.07151 4.08510 4.09496 4.10861 4.12908 Beta virt. eigenvalues -- 4.13347 4.14530 4.14645 4.16874 4.17827 Beta virt. eigenvalues -- 4.18414 4.19595 4.21876 4.23437 4.24397 Beta virt. eigenvalues -- 4.26658 4.28043 4.28777 4.29758 4.32210 Beta virt. eigenvalues -- 4.35769 4.36488 4.36902 4.38825 4.39477 Beta virt. eigenvalues -- 4.41332 4.42280 4.43727 4.45032 4.45569 Beta virt. eigenvalues -- 4.46796 4.48430 4.50404 4.52561 4.53484 Beta virt. eigenvalues -- 4.55414 4.55603 4.56526 4.57466 4.58951 Beta virt. eigenvalues -- 4.59801 4.61628 4.62229 4.62769 4.64576 Beta virt. eigenvalues -- 4.66310 4.66463 4.67263 4.68845 4.71702 Beta virt. eigenvalues -- 4.72483 4.74022 4.75609 4.77958 4.79451 Beta virt. eigenvalues -- 4.80126 4.81436 4.84124 4.85796 4.87438 Beta virt. eigenvalues -- 4.88402 4.89341 4.90145 4.90963 4.92909 Beta virt. eigenvalues -- 4.95522 4.96276 4.97208 4.98771 5.00430 Beta virt. eigenvalues -- 5.01878 5.03013 5.05588 5.06867 5.07687 Beta virt. eigenvalues -- 5.08570 5.09493 5.10313 5.10874 5.15796 Beta virt. eigenvalues -- 5.16116 5.17087 5.18022 5.20343 5.21042 Beta virt. eigenvalues -- 5.22474 5.23208 5.25470 5.26809 5.29065 Beta virt. eigenvalues -- 5.29965 5.31467 5.34230 5.34523 5.36775 Beta virt. eigenvalues -- 5.37995 5.38782 5.40484 5.42171 5.45366 Beta virt. eigenvalues -- 5.47241 5.48732 5.50057 5.50272 5.52122 Beta virt. eigenvalues -- 5.54845 5.57753 5.59682 5.61270 5.62742 Beta virt. eigenvalues -- 5.64722 5.66847 5.67796 5.70879 5.75659 Beta virt. eigenvalues -- 5.76751 5.82329 5.85009 5.87601 5.88463 Beta virt. eigenvalues -- 5.89370 5.91985 5.93229 5.94225 5.96816 Beta virt. eigenvalues -- 5.98801 5.99667 6.01801 6.02837 6.05946 Beta virt. eigenvalues -- 6.08835 6.12823 6.14473 6.21429 6.22813 Beta virt. eigenvalues -- 6.24380 6.25870 6.33060 6.40026 6.40427 Beta virt. eigenvalues -- 6.46120 6.46428 6.49670 6.57804 6.58840 Beta virt. eigenvalues -- 6.60079 6.60689 6.62794 6.63435 6.68522 Beta virt. eigenvalues -- 6.69243 6.70888 6.72965 6.77961 6.78888 Beta virt. eigenvalues -- 6.82345 6.83076 6.89696 6.94443 6.96249 Beta virt. eigenvalues -- 7.05485 7.06154 7.18606 7.18842 7.18973 Beta virt. eigenvalues -- 7.24596 7.25902 7.28297 7.34989 7.38154 Beta virt. eigenvalues -- 7.47100 7.54792 7.67179 7.78240 7.95498 Beta virt. eigenvalues -- 7.96237 8.26923 8.32258 13.17259 14.50679 Beta virt. eigenvalues -- 16.79505 17.35260 17.78420 17.79458 18.10023 Beta virt. eigenvalues -- 18.48471 19.34951 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.358386 0.445045 0.023150 0.000200 -0.056052 -0.018907 2 C 0.445045 6.894504 0.443813 0.441326 -0.314163 -0.006134 3 H 0.023150 0.443813 0.357588 -0.001394 -0.043672 -0.018169 4 H 0.000200 0.441326 -0.001394 0.386637 0.002343 -0.003621 5 C -0.056052 -0.314163 -0.043672 0.002343 5.858546 -0.174160 6 C -0.018907 -0.006134 -0.018169 -0.003621 -0.174160 6.352184 7 H -0.006999 -0.023911 -0.023951 0.000454 0.021264 0.361677 8 H -0.024087 -0.102807 -0.001739 -0.008748 -0.123912 0.377413 9 C 0.008580 -0.017416 0.005728 0.000567 0.070874 -0.059225 10 H 0.003332 -0.000103 -0.000079 -0.000725 -0.038585 0.004563 11 H -0.000628 0.002907 0.003321 -0.000185 0.003476 -0.036733 12 C -0.000507 -0.019391 0.003056 -0.000480 -0.077381 -0.047467 13 H -0.000624 0.001522 0.000866 0.000050 -0.002736 -0.020049 14 H 0.000839 -0.002169 -0.000481 -0.000185 -0.013133 -0.006597 15 C 0.001084 -0.126960 -0.014072 -0.043513 -0.651886 -0.055716 16 H -0.003368 -0.038836 -0.003122 -0.001109 -0.068547 -0.012615 17 H 0.000290 0.013965 0.002120 -0.004066 -0.043422 -0.052788 18 H -0.000386 -0.034970 -0.005493 -0.013596 -0.085239 0.012291 19 O 0.004028 0.007331 -0.002504 -0.014971 -0.640872 0.129655 20 H 0.007435 -0.000139 -0.003612 0.010428 0.050187 -0.002320 21 O 0.000022 0.000964 -0.000100 0.000047 0.002173 -0.006356 22 O -0.000002 0.000379 0.000020 0.000018 0.001925 0.014863 7 8 9 10 11 12 1 H -0.006999 -0.024087 0.008580 0.003332 -0.000628 -0.000507 2 C -0.023911 -0.102807 -0.017416 -0.000103 0.002907 -0.019391 3 H -0.023951 -0.001739 0.005728 -0.000079 0.003321 0.003056 4 H 0.000454 -0.008748 0.000567 -0.000725 -0.000185 -0.000480 5 C 0.021264 -0.123912 0.070874 -0.038585 0.003476 -0.077381 6 C 0.361677 0.377413 -0.059225 0.004563 -0.036733 -0.047467 7 H 0.618258 -0.026722 -0.088893 0.006064 -0.076992 -0.074552 8 H -0.026722 0.548021 -0.080879 -0.019272 0.013038 -0.013089 9 C -0.088893 -0.080879 5.956176 0.375094 0.431961 -0.230380 10 H 0.006064 -0.019272 0.375094 0.643318 -0.107034 -0.117607 11 H -0.076992 0.013038 0.431961 -0.107034 0.723201 -0.064471 12 C -0.074552 -0.013089 -0.230380 -0.117607 -0.064471 6.433561 13 H -0.016130 0.007699 -0.051601 -0.101379 0.047777 0.433804 14 H -0.003252 -0.015409 0.011114 0.069869 -0.068749 0.268326 15 C 0.011563 0.050537 -0.042171 0.012655 -0.067750 -0.016621 16 H 0.000150 0.006779 0.000664 -0.000389 -0.009632 0.004526 17 H 0.000661 0.001997 -0.013421 -0.009813 -0.011398 -0.002531 18 H 0.004872 0.003368 0.005339 -0.000459 0.003532 -0.000370 19 O 0.000776 0.024301 -0.004562 -0.002339 0.017591 0.015530 20 H -0.004286 -0.001466 0.000191 0.004626 -0.001793 0.003172 21 O 0.004028 0.005167 -0.069455 -0.025073 -0.013093 0.071182 22 O 0.002655 0.001121 -0.055293 -0.000623 -0.004813 -0.092868 13 14 15 16 17 18 1 H -0.000624 0.000839 0.001084 -0.003368 0.000290 -0.000386 2 C 0.001522 -0.002169 -0.126960 -0.038836 0.013965 -0.034970 3 H 0.000866 -0.000481 -0.014072 -0.003122 0.002120 -0.005493 4 H 0.000050 -0.000185 -0.043513 -0.001109 -0.004066 -0.013596 5 C -0.002736 -0.013133 -0.651886 -0.068547 -0.043422 -0.085239 6 C -0.020049 -0.006597 -0.055716 -0.012615 -0.052788 0.012291 7 H -0.016130 -0.003252 0.011563 0.000150 0.000661 0.004872 8 H 0.007699 -0.015409 0.050537 0.006779 0.001997 0.003368 9 C -0.051601 0.011114 -0.042171 0.000664 -0.013421 0.005339 10 H -0.101379 0.069869 0.012655 -0.000389 -0.009813 -0.000459 11 H 0.047777 -0.068749 -0.067750 -0.009632 -0.011398 0.003532 12 C 0.433804 0.268326 -0.016621 0.004526 -0.002531 -0.000370 13 H 0.702790 -0.255033 -0.007369 -0.000696 -0.001142 -0.000069 14 H -0.255033 0.717113 0.010664 0.001703 0.000123 0.000028 15 C -0.007369 0.010664 6.924860 0.434578 0.397171 0.500922 16 H -0.000696 0.001703 0.434578 0.365790 0.007137 -0.000433 17 H -0.001142 0.000123 0.397171 0.007137 0.437199 -0.029089 18 H -0.000069 0.000028 0.500922 -0.000433 -0.029089 0.437833 19 O 0.001094 0.000959 0.051127 0.004008 0.045551 -0.011131 20 H 0.000094 -0.000086 -0.025861 0.000785 -0.008267 0.001529 21 O 0.003177 0.021604 0.000544 -0.000116 0.000301 0.000055 22 O 0.037410 0.029770 -0.000175 0.000007 0.000098 0.000003 19 20 21 22 1 H 0.004028 0.007435 0.000022 -0.000002 2 C 0.007331 -0.000139 0.000964 0.000379 3 H -0.002504 -0.003612 -0.000100 0.000020 4 H -0.014971 0.010428 0.000047 0.000018 5 C -0.640872 0.050187 0.002173 0.001925 6 C 0.129655 -0.002320 -0.006356 0.014863 7 H 0.000776 -0.004286 0.004028 0.002655 8 H 0.024301 -0.001466 0.005167 0.001121 9 C -0.004562 0.000191 -0.069455 -0.055293 10 H -0.002339 0.004626 -0.025073 -0.000623 11 H 0.017591 -0.001793 -0.013093 -0.004813 12 C 0.015530 0.003172 0.071182 -0.092868 13 H 0.001094 0.000094 0.003177 0.037410 14 H 0.000959 -0.000086 0.021604 0.029770 15 C 0.051127 -0.025861 0.000544 -0.000175 16 H 0.004008 0.000785 -0.000116 0.000007 17 H 0.045551 -0.008267 0.000301 0.000098 18 H -0.011131 0.001529 0.000055 0.000003 19 O 9.151655 0.105869 -0.001735 -0.000249 20 H 0.105869 0.742247 -0.000003 0.000095 21 O -0.001735 -0.000003 8.433341 -0.278168 22 O -0.000249 0.000095 -0.278168 8.737604 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000259 0.000725 0.000019 -0.000281 0.000051 -0.000142 2 C 0.000725 0.000841 0.000314 0.001910 -0.000834 -0.002624 3 H 0.000019 0.000314 -0.000134 0.000129 0.000151 -0.000200 4 H -0.000281 0.001910 0.000129 0.002763 0.000740 -0.000319 5 C 0.000051 -0.000834 0.000151 0.000740 0.016171 0.001190 6 C -0.000142 -0.002624 -0.000200 -0.000319 0.001190 0.017390 7 H -0.000459 0.001125 0.000042 0.000549 0.005358 0.006854 8 H -0.000233 -0.002117 -0.000066 -0.001391 -0.020802 -0.007265 9 C 0.000014 -0.000450 -0.000065 -0.000559 0.004220 -0.016041 10 H -0.000080 0.000995 0.000165 -0.000178 -0.004348 -0.000292 11 H 0.000111 -0.000621 -0.000213 0.000017 -0.001697 0.002122 12 C 0.000054 0.000199 -0.000052 -0.000075 0.004896 0.002556 13 H 0.000033 -0.000515 -0.000092 -0.000064 -0.000375 0.003180 14 H -0.000027 0.000358 0.000110 0.000050 0.000798 -0.006480 15 C -0.000173 0.000991 0.000095 -0.001377 -0.003356 0.000163 16 H -0.000050 0.000620 0.000026 -0.000001 0.002529 0.000144 17 H -0.000010 0.000688 0.000040 0.000457 0.004775 0.002249 18 H 0.000117 -0.002277 -0.000297 -0.002300 -0.010657 -0.001725 19 O 0.000045 0.000320 -0.000032 -0.000069 0.002394 -0.000887 20 H 0.000001 0.000422 0.000032 -0.000033 -0.001372 0.000843 21 O 0.000021 -0.000036 0.000012 -0.000005 0.000219 -0.001588 22 O -0.000004 -0.000013 -0.000003 0.000000 -0.000322 0.001017 7 8 9 10 11 12 1 H -0.000459 -0.000233 0.000014 -0.000080 0.000111 0.000054 2 C 0.001125 -0.002117 -0.000450 0.000995 -0.000621 0.000199 3 H 0.000042 -0.000066 -0.000065 0.000165 -0.000213 -0.000052 4 H 0.000549 -0.001391 -0.000559 -0.000178 0.000017 -0.000075 5 C 0.005358 -0.020802 0.004220 -0.004348 -0.001697 0.004896 6 C 0.006854 -0.007265 -0.016041 -0.000292 0.002122 0.002556 7 H 0.002088 -0.009410 -0.001150 -0.007600 0.004996 0.004135 8 H -0.009410 0.037897 0.000684 0.010614 -0.002498 -0.006990 9 C -0.001150 0.000684 0.050616 0.004242 -0.007076 -0.025293 10 H -0.007600 0.010614 0.004242 -0.008757 0.009678 -0.005886 11 H 0.004996 -0.002498 -0.007076 0.009678 -0.005258 -0.005979 12 C 0.004135 -0.006990 -0.025293 -0.005886 -0.005979 0.007227 13 H 0.003818 -0.006253 -0.019387 0.004530 -0.004968 0.011431 14 H -0.006310 0.003399 -0.004491 -0.003522 0.007909 0.007145 15 C -0.004049 0.003882 0.002951 -0.000929 0.002295 0.000237 16 H -0.000384 0.000272 -0.000372 -0.000287 0.000304 -0.000057 17 H 0.001115 -0.001399 -0.001609 -0.000791 -0.001319 -0.000747 18 H -0.000194 0.001063 0.002202 0.000863 -0.000110 0.000120 19 O 0.000366 -0.001248 0.000085 -0.001060 0.000245 0.000389 20 H -0.000312 0.001307 -0.000617 0.000303 -0.000031 -0.000163 21 O -0.000039 0.000326 0.031811 0.003443 0.000871 -0.021034 22 O -0.000106 -0.000033 -0.014790 -0.000095 0.001073 0.004769 13 14 15 16 17 18 1 H 0.000033 -0.000027 -0.000173 -0.000050 -0.000010 0.000117 2 C -0.000515 0.000358 0.000991 0.000620 0.000688 -0.002277 3 H -0.000092 0.000110 0.000095 0.000026 0.000040 -0.000297 4 H -0.000064 0.000050 -0.001377 -0.000001 0.000457 -0.002300 5 C -0.000375 0.000798 -0.003356 0.002529 0.004775 -0.010657 6 C 0.003180 -0.006480 0.000163 0.000144 0.002249 -0.001725 7 H 0.003818 -0.006310 -0.004049 -0.000384 0.001115 -0.000194 8 H -0.006253 0.003399 0.003882 0.000272 -0.001399 0.001063 9 C -0.019387 -0.004491 0.002951 -0.000372 -0.001609 0.002202 10 H 0.004530 -0.003522 -0.000929 -0.000287 -0.000791 0.000863 11 H -0.004968 0.007909 0.002295 0.000304 -0.001319 -0.000110 12 C 0.011431 0.007145 0.000237 -0.000057 -0.000747 0.000120 13 H 0.037366 -0.015393 0.000632 0.000069 -0.000162 0.000111 14 H -0.015393 0.031162 -0.000682 -0.000086 0.000202 -0.000134 15 C 0.000632 -0.000682 -0.000448 -0.002358 -0.003518 0.006607 16 H 0.000069 -0.000086 -0.002358 -0.000397 0.001002 -0.000878 17 H -0.000162 0.000202 -0.003518 0.001002 0.004563 -0.005781 18 H 0.000111 -0.000134 0.006607 -0.000878 -0.005781 0.013387 19 O 0.000160 -0.000061 -0.000711 -0.000105 0.000294 -0.000151 20 H 0.000003 0.000004 -0.000249 -0.000004 0.000029 0.000003 21 O -0.013671 -0.012297 0.000004 -0.000016 0.000063 -0.000010 22 O 0.009985 0.007866 -0.000061 -0.000001 0.000000 -0.000002 19 20 21 22 1 H 0.000045 0.000001 0.000021 -0.000004 2 C 0.000320 0.000422 -0.000036 -0.000013 3 H -0.000032 0.000032 0.000012 -0.000003 4 H -0.000069 -0.000033 -0.000005 0.000000 5 C 0.002394 -0.001372 0.000219 -0.000322 6 C -0.000887 0.000843 -0.001588 0.001017 7 H 0.000366 -0.000312 -0.000039 -0.000106 8 H -0.001248 0.001307 0.000326 -0.000033 9 C 0.000085 -0.000617 0.031811 -0.014790 10 H -0.001060 0.000303 0.003443 -0.000095 11 H 0.000245 -0.000031 0.000871 0.001073 12 C 0.000389 -0.000163 -0.021034 0.004769 13 H 0.000160 0.000003 -0.013671 0.009985 14 H -0.000061 0.000004 -0.012297 0.007866 15 C -0.000711 -0.000249 0.000004 -0.000061 16 H -0.000105 -0.000004 -0.000016 -0.000001 17 H 0.000294 0.000029 0.000063 0.000000 18 H -0.000151 0.000003 -0.000010 -0.000002 19 O 0.000072 -0.000074 -0.000063 0.000021 20 H -0.000074 -0.000055 -0.000017 0.000002 21 O -0.000063 -0.000017 0.461817 -0.165504 22 O 0.000021 0.000002 -0.165504 0.869287 Mulliken charges and spin densities: 1 2 1 H 0.259168 -0.000009 2 C -1.564761 0.000021 3 H 0.278727 -0.000020 4 H 0.250523 -0.000037 5 C 2.322970 -0.000271 6 C -0.731791 0.000146 7 H 0.313265 0.000433 8 H 0.378688 -0.000259 9 C -0.152992 0.004928 10 H 0.303959 0.001011 11 H 0.216468 -0.000148 12 C -0.475442 -0.023118 13 H 0.220543 0.010438 14 H 0.232981 0.009521 15 C -1.343610 -0.000054 16 H 0.312738 -0.000027 17 H 0.269323 0.000140 18 H 0.211466 -0.000040 19 O -0.881114 -0.000070 20 H 0.121178 0.000023 21 O -0.148508 0.284306 22 O -0.393778 0.713088 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.776343 -0.000045 5 C 2.322970 -0.000271 6 C -0.039838 0.000319 9 C 0.367435 0.005791 12 C -0.021918 -0.003159 15 C -0.550083 0.000018 19 O -0.759937 -0.000047 21 O -0.148508 0.284306 22 O -0.393778 0.713088 APT charges: 1 1 H -0.020768 2 C -0.020086 3 H -0.000341 4 H -0.011481 5 C 0.520342 6 C 0.031032 7 H -0.026818 8 H -0.042637 9 C 0.017575 10 H 0.013017 11 H -0.007619 12 C 0.452355 13 H -0.028360 14 H -0.028229 15 C -0.005961 16 H -0.000134 17 H 0.002338 18 H -0.007117 19 O -0.630932 20 H 0.236000 21 O -0.328523 22 O -0.113652 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.052676 5 C 0.520342 6 C -0.038423 9 C 0.022973 12 C 0.395766 15 C -0.010874 19 O -0.394932 21 O -0.328523 22 O -0.113652 Electronic spatial extent (au): = 1987.5712 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2245 Y= -1.9534 Z= -1.0431 Tot= 3.9117 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.3327 YY= -55.4495 ZZ= -54.6586 XY= 0.9929 XZ= 0.8491 YZ= -3.4294 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.5191 YY= 5.3641 ZZ= 6.1550 XY= 0.9929 XZ= 0.8491 YZ= -3.4294 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -60.6878 YYY= 1.4832 ZZZ= 6.2942 XYY= 4.3735 XXY= -7.0781 XXZ= -3.3709 XZZ= 9.1050 YZZ= -6.2635 YYZ= 3.9411 XYZ= 4.8273 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2329.1146 YYYY= -272.9381 ZZZZ= -189.1507 XXXY= -4.1436 XXXZ= -10.2036 YYYX= 2.2169 YYYZ= -3.2864 ZZZX= -12.4755 ZZZY= -9.1678 XXYY= -384.6880 XXZZ= -363.5855 YYZZ= -78.4429 XXYZ= -15.6733 YYXZ= -5.7046 ZZXY= 12.4415 N-N= 4.762573965461D+02 E-N=-2.032472240066D+03 KE= 4.593175316490D+02 Exact polarizability: 111.594 -0.742 82.785 0.957 -0.314 77.680 Approx polarizability: 99.637 -2.155 91.424 -0.259 0.016 89.391 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.00105 0.00038 0.00035 2 C(13) -0.00006 -0.06196 -0.02211 -0.02067 3 H(1) 0.00000 0.00261 0.00093 0.00087 4 H(1) -0.00001 -0.04377 -0.01562 -0.01460 5 C(13) -0.00013 -0.15141 -0.05403 -0.05051 6 C(13) -0.00075 -0.84198 -0.30044 -0.28085 7 H(1) 0.00011 0.47269 0.16867 0.15767 8 H(1) 0.00006 0.27853 0.09939 0.09291 9 C(13) -0.00102 -1.14684 -0.40922 -0.38254 10 H(1) -0.00008 -0.36066 -0.12869 -0.12030 11 H(1) -0.00008 -0.37599 -0.13416 -0.12542 12 C(13) -0.01084 -12.18067 -4.34637 -4.06303 13 H(1) 0.00501 22.41149 7.99698 7.47567 14 H(1) 0.00501 22.38576 7.98780 7.46709 15 C(13) 0.00000 0.00496 0.00177 0.00165 16 H(1) 0.00000 -0.00316 -0.00113 -0.00105 17 H(1) 0.00000 -0.00098 -0.00035 -0.00033 18 H(1) 0.00000 -0.01088 -0.00388 -0.00363 19 O(17) -0.00001 0.00558 0.00199 0.00186 20 H(1) 0.00000 -0.00045 -0.00016 -0.00015 21 O(17) 0.03943 -23.90313 -8.52923 -7.97322 22 O(17) 0.03938 -23.87120 -8.51784 -7.96258 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000771 -0.000335 -0.000436 2 Atom 0.000831 -0.000422 -0.000410 3 Atom 0.000746 -0.000379 -0.000368 4 Atom 0.000616 -0.000307 -0.000309 5 Atom 0.001349 -0.000680 -0.000669 6 Atom 0.002342 -0.001478 -0.000864 7 Atom 0.002322 -0.001251 -0.001072 8 Atom 0.002510 -0.000960 -0.001550 9 Atom 0.008461 -0.005082 -0.003379 10 Atom 0.007184 -0.004001 -0.003184 11 Atom 0.007001 -0.003371 -0.003631 12 Atom 0.014587 -0.002163 -0.012424 13 Atom 0.006932 0.002585 -0.009517 14 Atom 0.005948 -0.003157 -0.002791 15 Atom 0.001224 -0.000583 -0.000641 16 Atom 0.001054 -0.000576 -0.000477 17 Atom 0.001415 -0.000556 -0.000858 18 Atom 0.000763 -0.000357 -0.000406 19 Atom 0.001228 -0.000692 -0.000537 20 Atom 0.001121 -0.000630 -0.000491 21 Atom -0.807794 -0.638686 1.446480 22 Atom -1.519587 -1.158291 2.677877 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000369 -0.000007 0.000000 2 Atom 0.000156 0.000068 0.000000 3 Atom 0.000211 0.000252 0.000042 4 Atom 0.000083 0.000018 -0.000002 5 Atom 0.000207 0.000145 -0.000031 6 Atom 0.000193 0.000172 -0.000269 7 Atom 0.000846 0.001209 0.000299 8 Atom 0.001555 -0.000076 -0.000025 9 Atom 0.000683 0.000575 -0.000579 10 Atom -0.001598 -0.003355 0.000390 11 Atom -0.003554 0.002682 -0.000843 12 Atom 0.011097 0.004112 0.003615 13 Atom 0.012543 -0.003554 -0.002382 14 Atom 0.008255 0.010364 0.006854 15 Atom -0.000395 0.000227 -0.000045 16 Atom -0.000342 0.000524 -0.000098 17 Atom -0.000882 0.000146 -0.000057 18 Atom -0.000273 0.000083 -0.000019 19 Atom -0.000059 -0.000505 0.000063 20 Atom 0.000213 -0.000568 -0.000070 21 Atom 0.061760 -0.066805 -0.639599 22 Atom 0.054835 -0.141295 -1.180627 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0004 -0.239 -0.085 -0.080 -0.2859 0.9397 -0.1876 1 H(1) Bbb -0.0004 -0.233 -0.083 -0.078 -0.0499 0.1808 0.9822 Bcc 0.0009 0.471 0.168 0.157 0.9570 0.2902 -0.0048 Baa -0.0004 -0.059 -0.021 -0.020 -0.1307 0.9572 0.2581 2 C(13) Bbb -0.0004 -0.055 -0.020 -0.018 -0.0200 -0.2629 0.9646 Bcc 0.0009 0.115 0.041 0.038 0.9912 0.1210 0.0535 Baa -0.0004 -0.226 -0.081 -0.075 -0.2629 0.4219 0.8677 3 H(1) Bbb -0.0004 -0.221 -0.079 -0.074 -0.0633 0.8898 -0.4519 Bcc 0.0008 0.447 0.160 0.149 0.9628 0.1737 0.2072 Baa -0.0003 -0.169 -0.060 -0.056 -0.0885 0.8958 0.4357 4 H(1) Bbb -0.0003 -0.164 -0.059 -0.055 0.0222 -0.4355 0.8999 Bcc 0.0006 0.333 0.119 0.111 0.9958 0.0893 0.0187 Baa -0.0007 -0.099 -0.035 -0.033 -0.1202 0.7798 0.6144 5 C(13) Bbb -0.0006 -0.086 -0.031 -0.029 0.0069 -0.6182 0.7860 Bcc 0.0014 0.185 0.066 0.062 0.9927 0.0987 0.0689 Baa -0.0016 -0.214 -0.076 -0.071 -0.0612 0.9317 0.3579 6 C(13) Bbb -0.0008 -0.103 -0.037 -0.034 -0.0293 -0.3601 0.9325 Bcc 0.0024 0.317 0.113 0.106 0.9977 0.0466 0.0494 Baa -0.0015 -0.789 -0.281 -0.263 -0.1202 -0.5953 0.7944 7 H(1) Bbb -0.0014 -0.760 -0.271 -0.253 -0.3456 0.7753 0.5287 Bcc 0.0029 1.548 0.553 0.517 0.9306 0.2110 0.2990 Baa -0.0016 -0.831 -0.296 -0.277 -0.3060 0.7734 -0.5551 8 H(1) Bbb -0.0015 -0.827 -0.295 -0.276 -0.1849 0.5237 0.8316 Bcc 0.0031 1.657 0.591 0.553 0.9339 0.3572 -0.0172 Baa -0.0053 -0.712 -0.254 -0.238 -0.0598 0.9512 0.3029 9 C(13) Bbb -0.0032 -0.431 -0.154 -0.144 -0.0290 -0.3049 0.9519 Bcc 0.0085 1.143 0.408 0.381 0.9978 0.0482 0.0459 Baa -0.0043 -2.282 -0.814 -0.761 0.2713 0.7894 0.5507 10 H(1) Bbb -0.0041 -2.196 -0.784 -0.732 0.1487 -0.5996 0.7863 Bcc 0.0084 4.478 1.598 1.494 0.9510 -0.1314 -0.2800 Baa -0.0045 -2.386 -0.851 -0.796 0.2832 0.9574 0.0568 11 H(1) Bbb -0.0043 -2.278 -0.813 -0.760 -0.2286 0.0098 0.9735 Bcc 0.0087 4.664 1.664 1.556 0.9314 -0.2887 0.2216 Baa -0.0136 -1.823 -0.651 -0.608 -0.0332 -0.2721 0.9617 12 C(13) Bbb -0.0074 -0.989 -0.353 -0.330 -0.4728 0.8521 0.2247 Bcc 0.0210 2.812 1.003 0.938 0.8806 0.4472 0.1569 Baa -0.0103 -5.476 -1.954 -1.827 0.2405 -0.0551 0.9691 13 H(1) Bbb -0.0079 -4.204 -1.500 -1.402 -0.6064 0.7711 0.1943 Bcc 0.0181 9.680 3.454 3.229 0.7579 0.6344 -0.1520 Baa -0.0103 -5.480 -1.955 -1.828 -0.3039 -0.4542 0.8374 14 H(1) Bbb -0.0079 -4.217 -1.505 -1.407 -0.6067 0.7700 0.1975 Bcc 0.0182 9.697 3.460 3.234 0.7346 0.4480 0.5096 Baa -0.0007 -0.090 -0.032 -0.030 -0.2077 -0.5174 0.8302 15 C(13) Bbb -0.0007 -0.089 -0.032 -0.030 0.1084 0.8313 0.5452 Bcc 0.0013 0.179 0.064 0.060 0.9722 -0.2033 0.1166 Baa -0.0006 -0.346 -0.124 -0.116 0.3178 0.7975 -0.5128 16 H(1) Bbb -0.0006 -0.339 -0.121 -0.113 -0.1349 0.5734 0.8081 Bcc 0.0013 0.685 0.244 0.229 0.9385 -0.1876 0.2898 Baa -0.0009 -0.477 -0.170 -0.159 0.3532 0.9337 0.0583 17 H(1) Bbb -0.0009 -0.463 -0.165 -0.154 -0.0766 -0.0332 0.9965 Bcc 0.0018 0.940 0.335 0.313 0.9324 -0.3564 0.0599 Baa -0.0004 -0.224 -0.080 -0.075 0.2276 0.9728 -0.0426 18 H(1) Bbb -0.0004 -0.220 -0.078 -0.073 -0.0574 0.0571 0.9967 Bcc 0.0008 0.444 0.158 0.148 0.9721 -0.2244 0.0688 Baa -0.0007 0.053 0.019 0.018 -0.1308 0.7901 -0.5989 19 O(17) Bbb -0.0006 0.046 0.016 0.015 0.2249 0.6119 0.7582 Bcc 0.0014 -0.099 -0.035 -0.033 0.9656 -0.0355 -0.2577 Baa -0.0007 -0.358 -0.128 -0.119 0.2863 0.1238 0.9501 20 H(1) Bbb -0.0007 -0.350 -0.125 -0.117 -0.1454 0.9858 -0.0847 Bcc 0.0013 0.708 0.253 0.236 0.9471 0.1139 -0.3002 Baa -0.8564 61.966 22.111 20.670 -0.6684 0.7214 0.1810 21 O(17) Bbb -0.7734 55.961 19.968 18.666 0.7430 0.6368 0.2058 Bcc 1.6297 -117.926 -42.079 -39.336 -0.0333 -0.2721 0.9617 Baa -1.5300 110.712 39.505 36.930 0.9342 -0.3505 -0.0670 22 O(17) Bbb -1.4871 107.605 38.396 35.893 0.3553 0.8961 0.2661 Bcc 3.0171 -218.317 -77.901 -72.823 -0.0332 -0.2723 0.9616 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -9.2528 -2.0321 -0.0008 -0.0005 -0.0003 6.6482 Low frequencies --- 49.1889 68.2582 97.1746 Diagonal vibrational polarizability: 45.9949006 8.2265699 31.2725296 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 -- 49.1795 68.2499 97.1714 Red. masses -- 5.8073 2.7912 3.5454 Frc consts -- 0.0083 0.0077 0.0197 IR Inten -- 1.8846 0.7501 0.7098 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 0.03 -0.09 -0.05 0.01 -0.17 0.07 -0.04 -0.02 2 6 0.01 0.02 -0.12 -0.01 0.05 -0.10 0.07 -0.06 -0.05 3 1 0.13 0.01 -0.12 0.01 0.14 -0.11 0.17 -0.09 -0.05 4 1 -0.01 0.05 -0.24 -0.01 0.06 -0.09 0.02 -0.10 -0.14 5 6 -0.01 0.00 -0.01 0.00 -0.01 0.01 -0.02 0.00 0.02 6 6 0.01 -0.04 0.16 0.00 -0.04 0.06 0.03 0.05 0.12 7 1 0.12 -0.07 0.17 0.00 -0.13 0.08 0.09 0.06 0.12 8 1 -0.06 -0.03 0.19 0.00 0.01 0.15 0.02 0.04 0.11 9 6 0.01 -0.07 0.25 0.00 0.00 -0.03 0.02 0.04 0.18 10 1 0.02 -0.16 0.28 -0.05 0.20 -0.11 0.14 -0.18 0.27 11 1 0.00 -0.01 0.33 0.05 -0.13 -0.20 -0.09 0.18 0.37 12 6 0.01 -0.04 0.14 0.00 -0.05 0.17 0.01 0.09 -0.16 13 1 0.06 -0.08 0.09 0.05 0.20 0.47 0.13 -0.04 -0.34 14 1 -0.04 0.02 0.11 -0.06 -0.41 0.29 -0.17 0.28 -0.26 15 6 0.10 0.00 -0.07 0.09 0.03 0.07 -0.03 -0.02 -0.02 16 1 0.27 -0.02 -0.05 0.17 0.09 0.08 0.09 -0.03 -0.01 17 1 0.05 0.00 0.03 0.08 -0.01 0.17 -0.11 0.03 0.04 18 1 0.07 0.01 -0.23 0.08 0.05 0.01 -0.07 -0.08 -0.13 19 8 -0.17 0.04 -0.02 -0.06 -0.08 0.02 -0.15 0.03 0.01 20 1 -0.26 0.05 -0.01 -0.12 -0.10 -0.02 -0.14 0.04 0.03 21 8 0.01 -0.04 0.12 0.00 0.08 -0.23 0.07 0.03 -0.19 22 8 0.03 0.10 -0.39 0.00 0.01 0.04 0.01 -0.14 0.10 4 5 6 A A A Frequencies -- 104.8341 150.9215 226.7741 Red. masses -- 3.4741 2.2908 1.5506 Frc consts -- 0.0225 0.0307 0.0470 IR Inten -- 1.6927 1.1994 7.7322 Atom AN X Y Z X Y Z X Y Z 1 1 0.21 -0.10 -0.01 -0.04 0.04 0.11 0.14 -0.08 -0.16 2 6 0.10 -0.12 -0.02 -0.02 0.01 0.03 0.00 0.00 0.04 3 1 0.12 -0.12 -0.02 -0.03 -0.07 0.05 -0.21 0.19 0.01 4 1 0.05 -0.23 -0.02 -0.01 0.05 0.01 0.04 -0.09 0.30 5 6 -0.01 0.01 -0.02 0.00 0.01 -0.04 0.03 -0.02 -0.01 6 6 0.04 0.16 -0.05 -0.01 0.03 -0.12 0.01 0.00 -0.04 7 1 0.06 0.21 -0.06 0.04 0.31 -0.18 0.04 0.05 -0.05 8 1 0.10 0.13 -0.10 -0.08 -0.11 -0.36 0.03 -0.02 -0.07 9 6 0.01 0.19 -0.01 0.00 -0.10 0.19 -0.05 0.04 0.05 10 1 -0.08 0.28 -0.05 -0.08 -0.33 0.26 -0.09 -0.03 0.06 11 1 0.11 0.12 -0.10 0.07 0.06 0.40 -0.06 0.07 0.09 12 6 -0.04 0.06 0.18 0.00 -0.07 0.10 -0.05 0.05 0.03 13 1 -0.15 0.18 0.34 0.13 -0.01 0.14 -0.05 0.05 0.02 14 1 -0.05 -0.16 0.25 -0.10 -0.12 0.10 -0.08 0.05 0.03 15 6 -0.17 0.00 0.01 -0.06 0.01 -0.03 0.07 -0.02 -0.04 16 1 -0.28 0.00 0.00 -0.27 -0.03 -0.05 0.54 0.05 0.01 17 1 -0.18 0.04 -0.07 0.04 -0.01 -0.19 -0.18 0.05 0.29 18 1 -0.17 -0.07 0.12 0.00 0.06 0.15 -0.06 -0.17 -0.45 19 8 -0.02 -0.02 -0.01 0.09 0.01 -0.04 0.10 -0.01 -0.01 20 1 0.12 -0.03 -0.03 0.14 0.01 -0.04 -0.16 -0.02 -0.02 21 8 0.08 -0.04 0.03 -0.02 0.03 -0.10 -0.03 0.02 0.00 22 8 0.00 -0.17 -0.11 0.00 0.04 0.02 -0.07 -0.05 -0.02 7 8 9 A A A Frequencies -- 250.5477 270.8905 280.2169 Red. masses -- 1.6600 1.3123 2.1317 Frc consts -- 0.0614 0.0567 0.0986 IR Inten -- 0.6510 8.7780 40.0041 Atom AN X Y Z X Y Z X Y Z 1 1 0.27 -0.16 -0.38 -0.05 0.08 0.32 0.31 -0.09 -0.18 2 6 -0.01 -0.01 0.00 0.05 -0.04 0.03 0.16 -0.06 -0.07 3 1 -0.33 0.38 -0.05 0.30 -0.34 0.07 0.19 0.06 -0.09 4 1 0.03 -0.23 0.44 -0.02 0.03 -0.30 0.10 -0.25 -0.02 5 6 -0.04 0.03 0.00 -0.01 0.03 0.01 0.04 0.03 0.01 6 6 -0.02 0.02 0.00 -0.01 0.04 -0.05 0.01 0.02 0.05 7 1 -0.05 0.01 0.00 -0.05 0.11 -0.07 0.01 -0.03 0.06 8 1 -0.06 0.02 0.00 -0.02 0.00 -0.12 -0.01 0.03 0.08 9 6 0.05 -0.06 -0.02 0.02 -0.03 -0.03 0.00 -0.02 0.01 10 1 0.08 -0.05 -0.01 0.03 -0.03 -0.03 0.06 0.00 0.00 11 1 0.08 -0.05 -0.01 0.07 -0.02 -0.02 0.02 -0.03 0.00 12 6 0.06 -0.08 0.00 0.01 -0.07 -0.01 -0.06 -0.08 -0.02 13 1 0.07 -0.06 0.02 -0.01 -0.04 0.02 -0.07 -0.09 -0.03 14 1 0.08 -0.10 0.00 0.03 -0.10 0.00 -0.08 -0.07 -0.03 15 6 -0.11 0.02 0.00 -0.03 0.04 0.04 0.03 0.04 0.03 16 1 0.02 0.06 0.01 0.31 0.16 0.07 0.04 0.08 0.03 17 1 -0.24 0.09 0.10 -0.23 0.10 0.32 0.00 0.04 0.07 18 1 -0.18 -0.11 -0.11 -0.14 -0.11 -0.23 0.01 0.01 0.03 19 8 -0.06 0.04 0.00 -0.01 0.02 0.01 0.01 0.07 0.00 20 1 -0.10 0.05 0.01 -0.36 0.02 0.00 0.76 0.09 0.07 21 8 0.04 -0.03 -0.01 -0.02 -0.03 -0.01 -0.13 -0.04 -0.02 22 8 0.09 0.06 0.02 0.02 0.04 0.01 -0.09 0.04 0.01 10 11 12 A A A Frequencies -- 298.0752 355.6697 390.2466 Red. masses -- 1.2266 2.4534 2.9383 Frc consts -- 0.0642 0.1829 0.2636 IR Inten -- 60.4859 9.3718 3.9589 Atom AN X Y Z X Y Z X Y Z 1 1 -0.20 0.07 0.13 0.19 -0.06 0.12 -0.14 0.08 -0.03 2 6 -0.08 0.02 0.01 0.00 -0.09 0.12 0.00 0.11 0.00 3 1 -0.04 -0.08 0.02 -0.19 -0.12 0.13 0.05 0.16 -0.01 4 1 -0.06 0.14 -0.08 0.02 -0.18 0.32 0.02 0.21 -0.06 5 6 -0.03 -0.01 -0.01 -0.03 -0.01 0.01 0.02 0.03 0.09 6 6 -0.02 -0.01 -0.01 -0.01 0.07 -0.11 0.03 0.15 0.03 7 1 -0.02 0.01 -0.01 -0.09 0.30 -0.16 0.00 0.24 0.01 8 1 -0.01 -0.02 -0.03 0.05 -0.04 -0.33 0.10 0.10 -0.07 9 6 0.00 0.00 0.00 0.01 0.03 -0.03 0.07 0.09 0.00 10 1 -0.01 0.00 0.00 -0.01 -0.01 -0.01 0.17 0.11 0.01 11 1 -0.02 0.00 0.00 0.09 0.05 0.01 0.17 0.08 -0.01 12 6 0.03 0.02 0.01 0.00 -0.01 0.00 -0.04 -0.09 -0.03 13 1 0.03 0.02 0.02 -0.02 0.00 0.01 -0.11 -0.09 -0.01 14 1 0.03 0.01 0.02 0.00 -0.02 0.00 -0.08 -0.11 -0.03 15 6 -0.02 -0.01 0.00 0.19 0.02 0.00 -0.01 -0.10 -0.15 16 1 0.24 0.04 0.02 0.15 -0.03 0.00 0.06 -0.44 -0.12 17 1 -0.18 0.04 0.20 0.39 -0.16 -0.03 -0.06 0.06 -0.37 18 1 -0.10 -0.11 -0.24 0.29 0.28 0.03 -0.05 -0.08 -0.37 19 8 -0.04 -0.02 -0.01 -0.20 -0.02 0.00 -0.01 -0.14 0.12 20 1 0.81 -0.01 0.02 0.10 -0.01 0.01 0.04 -0.22 -0.02 21 8 0.05 0.01 0.01 0.00 -0.01 0.00 -0.07 -0.09 -0.02 22 8 0.04 -0.01 0.00 0.01 0.01 0.00 0.01 0.07 0.02 13 14 15 A A A Frequencies -- 437.2976 487.0573 501.8073 Red. masses -- 2.3014 3.1130 3.7670 Frc consts -- 0.2593 0.4351 0.5589 IR Inten -- 1.1935 6.4998 19.7174 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 0.09 0.29 0.36 0.11 0.13 -0.14 0.12 0.10 2 6 -0.03 -0.02 0.10 0.14 0.04 0.06 0.04 0.13 0.06 3 1 -0.27 -0.25 0.14 0.16 -0.07 0.08 -0.14 0.11 0.07 4 1 0.04 0.05 0.26 0.06 -0.15 0.06 0.19 0.39 0.18 5 6 0.01 0.03 -0.14 -0.01 0.15 0.02 0.16 -0.04 -0.01 6 6 0.06 0.03 0.10 -0.10 -0.05 0.00 0.18 -0.04 -0.05 7 1 0.23 -0.28 0.17 -0.16 -0.14 0.02 0.14 0.07 -0.07 8 1 -0.01 0.18 0.38 -0.25 -0.02 0.08 0.21 -0.10 -0.15 9 6 0.04 0.06 0.05 -0.04 -0.15 -0.04 0.14 -0.06 -0.03 10 1 0.11 0.08 0.05 -0.09 -0.14 -0.04 0.15 -0.07 -0.03 11 1 0.06 0.03 0.02 -0.10 -0.14 -0.03 0.15 -0.05 -0.01 12 6 -0.02 -0.04 -0.01 0.07 0.04 0.02 0.10 0.00 0.00 13 1 -0.05 -0.06 -0.04 0.17 0.06 0.02 0.16 0.02 0.03 14 1 -0.09 -0.02 -0.03 0.17 0.06 0.03 0.19 -0.01 0.02 15 6 -0.02 0.11 -0.01 -0.03 0.13 -0.13 -0.06 -0.07 0.05 16 1 -0.05 0.27 -0.03 -0.01 -0.09 -0.11 -0.14 0.04 0.03 17 1 -0.02 0.07 0.07 -0.06 0.24 -0.29 -0.24 0.09 0.06 18 1 -0.02 0.07 0.07 -0.06 0.14 -0.25 -0.14 -0.35 0.16 19 8 0.01 -0.12 -0.13 -0.03 -0.13 0.08 -0.16 0.02 -0.04 20 1 0.02 -0.19 -0.25 0.08 -0.27 -0.17 -0.04 0.05 0.02 21 8 -0.04 -0.05 -0.02 0.04 0.11 0.03 -0.09 0.09 0.02 22 8 0.00 0.04 0.01 -0.05 -0.07 -0.02 -0.19 -0.07 -0.03 16 17 18 A A A Frequencies -- 583.1858 765.7047 784.7789 Red. masses -- 3.5330 1.1189 3.8280 Frc consts -- 0.7080 0.3865 1.3890 IR Inten -- 1.4904 1.2914 2.4721 Atom AN X Y Z X Y Z X Y Z 1 1 0.12 0.15 0.10 0.01 0.00 0.01 0.15 0.15 0.08 2 6 0.16 0.14 0.06 0.00 0.00 0.00 0.13 0.12 0.04 3 1 0.07 0.10 0.07 -0.02 -0.01 0.00 0.11 0.10 0.05 4 1 0.23 0.23 0.14 0.01 0.00 0.02 0.16 0.16 0.07 5 6 0.15 0.00 -0.01 0.01 0.00 0.00 -0.03 0.01 -0.01 6 6 0.02 -0.14 -0.06 -0.01 -0.01 0.06 -0.22 0.18 0.06 7 1 -0.02 -0.07 -0.08 0.03 0.35 -0.03 -0.28 0.05 0.10 8 1 0.04 -0.15 -0.09 -0.09 -0.20 -0.27 -0.32 0.23 0.16 9 6 -0.18 0.03 0.00 0.00 -0.02 0.06 -0.04 -0.04 -0.01 10 1 -0.35 -0.01 0.00 0.03 0.50 -0.12 0.08 -0.03 0.00 11 1 -0.33 0.03 0.01 0.00 -0.35 -0.39 0.09 -0.01 0.03 12 6 -0.16 0.05 0.01 0.00 -0.01 0.03 0.01 -0.05 -0.01 13 1 -0.28 0.02 -0.01 0.17 -0.17 -0.19 0.10 -0.02 0.00 14 1 -0.28 0.02 0.00 -0.16 0.25 -0.09 0.11 -0.02 0.00 15 6 -0.01 -0.03 0.01 0.00 0.01 -0.01 0.03 -0.24 0.11 16 1 -0.13 0.01 0.00 -0.02 0.04 -0.01 0.09 -0.25 0.13 17 1 -0.16 0.15 -0.05 -0.02 0.03 0.00 0.10 -0.35 0.19 18 1 -0.08 -0.27 0.13 -0.01 -0.03 0.01 0.06 -0.16 0.10 19 8 -0.10 -0.01 -0.02 0.01 -0.01 -0.02 0.03 -0.03 -0.20 20 1 0.02 -0.01 -0.02 -0.01 -0.01 -0.03 -0.01 -0.01 -0.17 21 8 0.04 -0.11 -0.03 0.00 0.01 -0.01 0.03 0.05 0.02 22 8 0.15 0.06 0.02 0.00 0.00 0.00 0.00 -0.02 0.00 19 20 21 A A A Frequencies -- 858.8802 925.7032 949.3040 Red. masses -- 1.3389 2.1087 1.4835 Frc consts -- 0.5819 1.0647 0.7877 IR Inten -- 0.5475 8.2508 0.8502 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 -0.02 0.01 -0.22 -0.02 0.11 0.32 0.17 0.14 2 6 -0.01 -0.02 -0.01 0.00 -0.09 -0.10 -0.09 0.01 -0.07 3 1 -0.06 -0.03 -0.01 -0.47 -0.28 -0.07 -0.16 -0.33 -0.02 4 1 0.02 0.02 0.03 0.23 0.27 0.19 -0.19 -0.32 0.04 5 6 0.03 -0.01 0.01 0.13 -0.01 -0.07 0.03 0.09 0.02 6 6 -0.03 -0.01 0.12 -0.07 0.12 0.02 0.02 -0.02 -0.01 7 1 -0.08 0.41 0.02 -0.20 -0.01 0.05 0.01 -0.01 -0.01 8 1 -0.03 -0.23 -0.26 -0.10 0.16 0.11 -0.02 -0.02 -0.01 9 6 -0.01 0.00 -0.02 -0.05 -0.04 -0.02 0.01 0.00 0.00 10 1 0.33 -0.09 0.05 -0.11 -0.07 -0.02 -0.01 0.01 0.00 11 1 -0.32 0.05 0.06 0.08 -0.02 0.01 -0.02 0.00 0.00 12 6 -0.01 0.02 -0.08 -0.05 -0.05 0.01 0.01 0.02 0.01 13 1 -0.23 0.28 0.27 0.07 -0.10 -0.07 -0.01 0.01 0.00 14 1 0.21 -0.38 0.10 -0.02 0.07 -0.03 -0.01 0.01 0.00 15 6 0.02 0.03 -0.02 0.06 0.00 -0.03 0.06 -0.03 0.11 16 1 -0.06 0.10 -0.04 -0.12 0.18 -0.07 -0.04 -0.46 0.13 17 1 -0.06 0.10 -0.02 -0.12 0.17 -0.01 -0.13 0.33 -0.25 18 1 -0.01 -0.07 0.06 -0.01 -0.32 0.17 -0.07 -0.31 -0.05 19 8 0.02 -0.01 -0.04 0.00 0.02 0.12 0.00 0.01 -0.03 20 1 -0.01 -0.01 -0.04 -0.01 0.00 0.09 -0.01 0.00 -0.06 21 8 0.00 0.00 0.02 0.03 0.05 0.01 -0.01 -0.02 -0.01 22 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 978.7598 997.2191 1015.7704 Red. masses -- 2.2423 4.2674 1.3491 Frc consts -- 1.2656 2.5003 0.8202 IR Inten -- 32.6381 18.4749 2.5433 Atom AN X Y Z X Y Z X Y Z 1 1 -0.39 -0.28 -0.20 -0.19 -0.11 -0.05 -0.18 0.00 0.10 2 6 -0.02 -0.09 0.06 0.02 -0.05 0.01 0.06 -0.04 -0.06 3 1 0.14 0.26 0.00 -0.02 0.07 -0.01 -0.31 -0.12 -0.04 4 1 0.00 0.11 -0.12 0.09 0.14 0.00 0.27 0.31 0.18 5 6 0.07 -0.03 0.16 0.05 -0.03 0.04 0.00 0.00 0.00 6 6 0.01 0.04 0.02 -0.14 -0.01 0.02 0.04 0.02 -0.01 7 1 -0.23 -0.01 0.04 -0.49 -0.02 0.02 0.12 0.00 0.00 8 1 0.18 0.07 0.05 -0.11 -0.01 0.01 -0.12 0.01 0.01 9 6 -0.02 -0.02 -0.04 0.00 0.08 -0.01 -0.02 -0.04 0.01 10 1 -0.13 -0.13 -0.01 -0.28 0.01 0.00 -0.02 0.03 -0.02 11 1 0.14 0.04 0.06 -0.08 0.17 0.11 -0.16 -0.09 -0.06 12 6 -0.06 -0.05 0.03 0.32 0.19 0.10 0.02 0.05 -0.01 13 1 0.03 -0.13 -0.09 0.25 0.03 -0.06 -0.03 0.09 0.05 14 1 -0.08 0.12 -0.03 0.16 0.22 0.06 0.01 -0.04 0.02 15 6 0.02 0.12 0.03 0.05 0.03 -0.04 -0.08 0.03 0.08 16 1 -0.02 -0.22 0.05 -0.10 0.16 -0.06 0.19 -0.38 0.13 17 1 -0.08 0.38 -0.28 -0.10 0.15 -0.02 0.16 -0.10 -0.12 18 1 -0.06 0.01 -0.14 0.00 -0.19 0.12 -0.01 0.42 -0.31 19 8 0.00 -0.03 -0.16 0.00 -0.01 -0.03 0.01 0.01 -0.01 20 1 -0.01 0.08 0.02 -0.01 0.00 -0.01 -0.02 0.08 0.12 21 8 0.03 0.05 0.01 -0.14 -0.22 -0.08 -0.02 -0.03 0.00 22 8 0.01 -0.01 0.00 -0.03 0.03 0.01 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1071.2349 1090.4109 1098.5907 Red. masses -- 2.1282 1.9999 2.1117 Frc consts -- 1.4389 1.4010 1.5016 IR Inten -- 8.8873 7.5347 1.8612 Atom AN X Y Z X Y Z X Y Z 1 1 -0.14 -0.16 -0.17 -0.28 -0.21 -0.15 0.10 0.08 0.07 2 6 -0.06 -0.04 0.06 -0.01 -0.07 0.04 -0.03 0.02 -0.04 3 1 0.19 0.18 0.02 0.06 0.17 0.00 -0.10 -0.14 -0.01 4 1 -0.15 -0.09 -0.16 0.00 0.07 -0.11 -0.05 -0.09 0.04 5 6 0.03 0.07 -0.02 0.05 0.09 -0.02 -0.01 0.06 0.04 6 6 0.12 0.15 -0.01 -0.05 -0.02 -0.07 0.10 0.04 0.12 7 1 0.44 0.06 0.02 -0.02 -0.18 -0.03 -0.29 0.24 0.06 8 1 -0.02 0.21 0.11 -0.48 0.01 0.06 0.28 -0.07 -0.11 9 6 -0.15 -0.11 0.01 0.17 -0.07 0.04 0.04 -0.13 -0.13 10 1 -0.23 0.04 -0.06 0.30 0.06 0.00 -0.16 -0.37 -0.05 11 1 -0.40 -0.22 -0.14 0.14 -0.15 -0.07 0.06 0.03 0.09 12 6 0.07 0.02 -0.04 -0.10 0.13 0.00 -0.07 0.09 0.10 13 1 0.11 0.10 0.06 -0.28 0.20 0.10 -0.18 -0.09 -0.11 14 1 0.14 -0.13 0.03 -0.27 0.00 0.02 -0.16 0.32 0.01 15 6 0.03 -0.04 0.01 0.02 -0.04 0.01 -0.05 -0.05 -0.04 16 1 -0.01 0.01 0.00 0.00 -0.03 0.01 0.05 0.17 -0.04 17 1 -0.02 -0.01 0.04 -0.01 -0.01 0.02 0.07 -0.27 0.19 18 1 0.02 -0.12 0.09 0.00 -0.12 0.06 0.04 0.14 0.06 19 8 -0.01 0.01 0.01 -0.01 0.02 0.02 0.01 0.00 -0.02 20 1 0.02 -0.13 -0.23 0.01 -0.14 -0.26 0.01 -0.12 -0.24 21 8 -0.02 -0.03 0.00 -0.01 -0.02 0.00 -0.02 -0.03 -0.03 22 8 0.01 0.00 0.00 0.01 0.01 0.00 0.02 0.00 0.00 28 29 30 A A A Frequencies -- 1155.5016 1193.5050 1237.4843 Red. masses -- 1.8696 1.3557 1.7773 Frc consts -- 1.4708 1.1378 1.6036 IR Inten -- 31.3830 0.6368 31.3697 Atom AN X Y Z X Y Z X Y Z 1 1 -0.24 -0.14 -0.07 0.02 0.04 0.05 0.09 0.03 -0.03 2 6 0.01 -0.06 0.00 -0.01 0.00 -0.03 -0.07 0.02 -0.02 3 1 -0.09 0.04 -0.02 -0.10 -0.11 -0.01 -0.01 -0.15 0.00 4 1 0.06 0.10 -0.03 -0.01 -0.05 0.04 -0.18 -0.24 -0.03 5 6 0.03 0.14 -0.02 0.03 0.03 0.08 0.19 0.02 0.09 6 6 0.01 -0.10 0.02 0.02 -0.01 -0.02 0.01 0.02 -0.05 7 1 -0.12 0.05 -0.02 -0.34 -0.09 0.00 -0.19 -0.10 -0.02 8 1 0.00 -0.17 -0.11 0.21 0.05 0.05 -0.42 0.05 0.09 9 6 -0.03 0.13 0.00 0.00 0.00 0.06 0.01 0.03 0.04 10 1 -0.10 0.00 0.04 -0.28 0.14 -0.01 0.03 0.09 0.02 11 1 -0.09 0.19 0.08 0.19 -0.10 -0.07 -0.32 -0.03 -0.04 12 6 0.03 -0.11 0.01 0.01 0.01 -0.11 0.01 -0.04 0.01 13 1 0.05 -0.18 -0.08 0.38 0.29 0.19 -0.28 -0.14 -0.06 14 1 0.16 0.02 -0.03 -0.39 -0.37 -0.03 0.24 0.07 0.01 15 6 -0.03 -0.05 0.03 -0.03 -0.02 -0.03 -0.07 -0.03 -0.05 16 1 0.09 -0.11 0.06 0.04 0.13 -0.03 0.15 0.18 -0.03 17 1 0.07 -0.15 0.05 0.02 -0.11 0.09 0.08 -0.22 0.10 18 1 0.01 0.10 -0.01 0.02 0.08 0.05 0.06 0.27 0.04 19 8 0.00 0.05 0.02 0.00 0.00 -0.02 -0.01 -0.03 -0.03 20 1 0.03 -0.34 -0.67 0.00 -0.05 -0.11 -0.01 0.14 0.27 21 8 0.02 0.03 0.00 0.00 -0.01 0.04 0.02 0.01 -0.02 22 8 -0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 31 32 33 A A A Frequencies -- 1256.2605 1273.0153 1298.0622 Red. masses -- 2.2617 9.7393 1.4722 Frc consts -- 2.1030 9.2992 1.4615 IR Inten -- 37.2517 27.7406 7.6593 Atom AN X Y Z X Y Z X Y Z 1 1 -0.13 0.07 0.19 -0.01 0.00 0.02 0.05 0.00 -0.04 2 6 0.06 -0.03 -0.07 0.02 -0.01 0.01 -0.02 0.01 0.00 3 1 -0.27 -0.07 -0.05 0.02 0.07 0.00 0.03 -0.07 0.01 4 1 0.20 0.15 0.18 0.04 0.07 0.00 -0.05 -0.06 -0.01 5 6 -0.15 0.08 0.22 -0.08 0.00 -0.03 0.09 -0.03 0.00 6 6 0.02 -0.01 -0.09 0.04 0.03 0.03 -0.07 0.00 -0.03 7 1 0.23 -0.18 -0.05 0.00 0.07 0.02 0.04 -0.05 -0.01 8 1 0.18 0.09 0.08 -0.20 -0.03 -0.03 0.47 0.08 0.03 9 6 -0.02 -0.01 0.05 0.07 -0.02 -0.03 -0.10 -0.04 0.03 10 1 0.25 0.13 0.02 -0.45 -0.14 -0.03 0.54 0.12 0.03 11 1 -0.16 -0.10 -0.07 -0.26 -0.02 -0.03 0.38 -0.06 0.01 12 6 0.00 -0.01 0.01 -0.06 0.00 -0.01 -0.04 0.05 0.01 13 1 -0.24 -0.09 -0.05 0.08 0.05 0.02 0.12 0.06 0.00 14 1 0.29 0.08 0.03 -0.08 0.00 -0.01 0.36 0.09 0.06 15 6 0.06 -0.03 -0.07 0.03 0.00 0.00 -0.04 0.01 0.01 16 1 -0.15 0.23 -0.10 -0.08 -0.03 -0.01 0.09 -0.01 0.02 17 1 -0.16 0.06 0.18 -0.05 0.08 0.00 0.08 -0.06 -0.05 18 1 0.06 -0.17 0.22 0.00 -0.10 0.01 -0.02 0.10 -0.06 19 8 0.01 -0.01 -0.05 0.01 -0.01 0.00 -0.01 0.02 0.01 20 1 0.00 -0.03 -0.10 0.00 0.06 0.13 0.01 -0.11 -0.21 21 8 0.01 0.00 -0.02 0.50 -0.23 -0.04 0.03 -0.05 -0.02 22 8 -0.01 0.00 0.00 -0.46 0.23 0.05 -0.03 0.02 0.01 34 35 36 A A A Frequencies -- 1308.6963 1335.9792 1380.8831 Red. masses -- 1.2458 1.1610 1.4348 Frc consts -- 1.2571 1.2209 1.6120 IR Inten -- 11.2081 11.4401 14.7496 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 -0.01 0.01 -0.08 -0.02 0.01 0.12 0.07 0.05 2 6 0.00 -0.01 -0.01 0.00 -0.01 0.00 -0.03 0.02 -0.04 3 1 -0.05 -0.02 -0.01 -0.05 0.00 -0.01 0.17 -0.09 -0.01 4 1 -0.01 -0.03 0.01 -0.01 -0.03 0.00 0.06 0.02 0.21 5 6 0.03 0.05 0.05 0.01 0.07 0.03 0.05 -0.11 0.08 6 6 -0.02 -0.02 0.00 -0.01 -0.04 0.04 -0.08 0.02 0.01 7 1 0.38 0.06 -0.02 0.37 0.14 0.01 0.51 0.00 0.02 8 1 -0.22 -0.04 -0.01 -0.24 -0.11 -0.05 -0.12 -0.02 -0.03 9 6 -0.04 0.03 -0.09 -0.03 0.01 -0.01 0.03 -0.01 -0.03 10 1 0.41 -0.15 0.01 -0.37 -0.01 -0.03 -0.23 -0.04 -0.04 11 1 -0.10 0.18 0.11 0.65 0.05 0.05 0.03 0.04 0.04 12 6 -0.01 0.00 0.04 -0.02 0.02 -0.04 0.04 0.00 -0.01 13 1 0.59 0.03 0.00 -0.07 0.07 0.02 -0.20 -0.02 -0.01 14 1 -0.38 0.02 -0.02 0.32 -0.03 0.02 -0.21 -0.04 -0.03 15 6 -0.01 -0.02 -0.02 -0.01 -0.01 -0.02 -0.01 -0.02 0.02 16 1 0.02 0.04 -0.02 0.04 -0.01 -0.01 -0.01 0.27 -0.01 17 1 -0.01 -0.05 0.07 0.02 -0.07 0.07 -0.08 0.17 -0.19 18 1 0.03 0.02 0.07 0.00 -0.06 0.09 0.04 0.23 -0.15 19 8 0.00 -0.02 -0.01 0.00 -0.02 -0.02 0.00 0.04 0.00 20 1 -0.01 0.07 0.14 0.00 0.10 0.20 0.02 -0.20 -0.42 21 8 0.00 -0.02 0.02 0.00 -0.01 -0.01 0.01 0.01 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 37 38 39 A A A Frequencies -- 1395.6147 1416.6760 1425.1364 Red. masses -- 1.3334 1.3989 1.5133 Frc consts -- 1.5302 1.6542 1.8109 IR Inten -- 18.2485 26.3614 9.2489 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 0.05 0.07 0.42 0.13 0.25 0.06 0.02 0.00 2 6 -0.01 0.00 -0.01 -0.10 -0.11 -0.03 -0.02 0.00 -0.01 3 1 0.11 0.05 -0.01 0.40 0.38 -0.09 0.11 -0.03 -0.01 4 1 0.05 0.06 0.08 0.20 0.47 0.16 0.04 0.05 0.10 5 6 -0.04 -0.05 0.01 0.02 0.09 -0.02 0.03 -0.03 0.02 6 6 0.10 0.01 0.00 -0.02 -0.02 0.00 -0.08 0.02 0.00 7 1 -0.27 -0.01 0.00 -0.02 0.03 -0.01 0.22 -0.06 0.02 8 1 -0.43 -0.03 0.02 0.19 0.01 0.02 0.18 0.01 -0.05 9 6 0.00 0.02 0.00 0.00 0.00 0.01 0.13 0.02 0.01 10 1 0.02 -0.03 0.02 0.02 0.03 0.00 -0.32 -0.11 0.01 11 1 0.05 0.00 -0.02 -0.01 0.00 0.00 -0.37 -0.06 -0.10 12 6 -0.10 0.01 0.00 0.01 0.00 0.00 -0.10 0.00 0.00 13 1 0.44 0.09 0.03 -0.05 -0.02 -0.01 0.39 0.08 0.03 14 1 0.43 0.08 0.05 -0.03 -0.01 0.00 0.37 0.08 0.04 15 6 0.02 -0.05 0.03 -0.01 -0.04 0.01 -0.02 0.07 -0.04 16 1 -0.13 0.27 -0.02 0.07 0.08 0.01 0.11 -0.31 0.01 17 1 -0.13 0.20 -0.16 -0.03 0.02 -0.05 0.10 -0.16 0.19 18 1 0.05 0.18 -0.19 0.04 0.07 0.04 -0.04 -0.16 0.20 19 8 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 20 1 0.01 -0.06 -0.13 -0.01 0.09 0.19 0.00 -0.04 -0.08 21 8 -0.02 -0.02 -0.01 0.00 0.00 0.00 -0.02 -0.01 0.00 22 8 0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 40 41 42 A A A Frequencies -- 1436.4371 1480.1058 1491.7250 Red. masses -- 1.4307 1.0664 1.0552 Frc consts -- 1.7393 1.3765 1.3834 IR Inten -- 13.2646 0.6406 0.3899 Atom AN X Y Z X Y Z X Y Z 1 1 0.11 0.07 0.09 -0.04 0.11 0.25 -0.29 0.12 0.32 2 6 -0.04 0.00 -0.03 0.02 -0.01 0.00 0.02 0.00 -0.03 3 1 0.29 0.01 -0.03 -0.16 0.27 -0.04 0.10 0.23 -0.06 4 1 0.09 0.08 0.27 -0.07 -0.13 -0.13 -0.03 -0.30 0.22 5 6 -0.01 -0.08 0.03 -0.01 -0.02 0.00 0.00 -0.01 -0.01 6 6 0.08 0.02 0.00 0.01 0.05 0.02 0.00 -0.04 -0.02 7 1 -0.17 -0.10 0.02 0.00 -0.40 0.11 -0.03 0.34 -0.10 8 1 -0.40 -0.06 -0.05 -0.02 -0.19 -0.37 -0.01 0.17 0.32 9 6 -0.07 0.00 -0.01 0.00 -0.01 0.00 0.01 0.01 0.00 10 1 0.18 0.04 0.00 0.01 0.09 -0.04 0.01 -0.13 0.05 11 1 0.20 0.04 0.05 -0.01 0.06 0.08 -0.03 -0.07 -0.11 12 6 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.10 -0.02 0.00 0.01 0.03 0.03 0.01 -0.03 -0.03 14 1 -0.11 -0.02 -0.02 0.01 0.04 -0.01 -0.01 -0.03 0.02 15 6 -0.01 0.10 -0.05 -0.03 -0.01 0.00 -0.02 0.01 0.02 16 1 0.03 -0.40 0.00 0.44 0.09 0.04 0.18 0.17 0.02 17 1 0.13 -0.20 0.26 0.02 0.10 -0.29 0.26 -0.10 -0.27 18 1 -0.09 -0.27 0.18 0.03 -0.04 0.31 -0.11 -0.25 -0.02 19 8 0.00 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.11 -0.22 -0.01 -0.01 -0.02 0.00 -0.01 -0.02 21 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1497.8071 1503.0761 1507.0556 Red. masses -- 1.0770 1.0880 1.0894 Frc consts -- 1.4236 1.4482 1.4578 IR Inten -- 1.3096 1.9104 4.1568 Atom AN X Y Z X Y Z X Y Z 1 1 0.24 -0.07 -0.22 0.08 -0.02 -0.07 -0.28 -0.17 -0.30 2 6 0.00 0.01 0.02 0.00 0.00 0.01 -0.01 0.04 -0.01 3 1 -0.11 -0.16 0.04 -0.04 -0.05 0.01 0.43 -0.40 0.05 4 1 0.03 0.24 -0.19 0.01 0.08 -0.06 0.12 -0.04 0.48 5 6 -0.03 -0.03 0.01 -0.01 -0.01 0.01 -0.03 0.05 -0.03 6 6 0.02 -0.03 -0.02 0.00 -0.01 0.00 0.01 0.00 0.01 7 1 -0.04 0.31 -0.09 0.01 0.07 -0.02 -0.06 -0.12 0.03 8 1 -0.09 0.14 0.30 -0.02 0.03 0.07 0.08 -0.06 -0.11 9 6 0.00 0.00 0.00 -0.02 0.03 0.01 0.00 -0.01 0.00 10 1 0.01 0.00 -0.01 0.03 -0.22 0.09 0.01 0.10 -0.03 11 1 0.02 0.01 0.01 0.04 -0.13 -0.19 -0.03 0.05 0.08 12 6 -0.01 0.02 0.01 0.03 -0.07 -0.02 0.00 -0.01 0.00 13 1 0.02 -0.10 -0.13 -0.08 0.38 0.51 0.00 0.03 0.04 14 1 0.00 -0.15 0.06 -0.06 0.59 -0.24 0.01 0.04 -0.02 15 6 -0.03 0.00 -0.02 -0.01 0.00 0.00 -0.01 -0.03 0.01 16 1 0.45 -0.05 0.04 0.10 0.02 0.01 0.21 0.10 0.02 17 1 -0.10 0.16 -0.18 0.00 0.02 -0.06 0.00 0.07 -0.18 18 1 0.08 0.03 0.43 0.01 -0.02 0.08 0.03 -0.02 0.14 19 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 20 1 0.02 -0.04 -0.07 0.01 -0.01 -0.01 -0.01 0.06 0.12 21 8 0.00 0.00 0.00 0.00 -0.01 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 46 47 48 A A A Frequencies -- 1519.0388 1522.4108 3019.2126 Red. masses -- 1.0839 1.0670 1.0637 Frc consts -- 1.4736 1.4571 5.7127 IR Inten -- 13.6488 1.8237 23.4789 Atom AN X Y Z X Y Z X Y Z 1 1 -0.14 0.07 0.18 0.20 -0.05 -0.14 0.02 -0.08 0.04 2 6 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.01 0.00 3 1 0.03 0.15 -0.03 -0.10 -0.10 0.02 0.00 -0.01 -0.05 4 1 -0.04 -0.17 0.08 0.02 0.20 -0.15 -0.04 0.02 0.01 5 6 0.01 -0.02 -0.02 -0.01 0.01 0.03 0.00 0.00 0.00 6 6 0.00 -0.02 -0.01 0.01 0.00 -0.01 0.01 -0.07 0.00 7 1 -0.03 0.21 -0.06 0.03 0.01 -0.01 0.00 0.08 0.43 8 1 0.02 0.10 0.19 -0.04 0.00 0.02 -0.07 0.76 -0.45 9 6 0.02 -0.06 -0.01 0.01 -0.04 -0.01 0.00 0.01 0.00 10 1 -0.06 0.46 -0.19 -0.05 0.35 -0.15 0.00 -0.01 -0.03 11 1 -0.07 0.26 0.40 -0.09 0.22 0.32 0.00 -0.06 0.04 12 6 -0.01 -0.02 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 13 1 0.00 0.13 0.16 0.03 0.06 0.08 0.00 -0.02 0.02 14 1 0.02 0.19 -0.07 0.03 0.09 -0.03 0.00 -0.01 -0.02 15 6 0.01 -0.01 -0.02 -0.01 0.02 0.03 0.00 0.00 0.00 16 1 -0.03 -0.19 0.00 -0.02 0.24 0.00 0.00 0.00 -0.02 17 1 -0.23 0.12 0.18 0.37 -0.23 -0.22 0.01 0.01 0.01 18 1 0.11 0.22 0.12 -0.19 -0.36 -0.23 -0.03 0.01 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 -0.01 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3039.8071 3058.9032 3063.0074 Red. masses -- 1.0380 1.0365 1.0577 Frc consts -- 5.6510 5.7144 5.8468 IR Inten -- 25.5291 9.0386 3.8707 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 0.63 -0.32 -0.01 0.07 -0.03 0.00 0.00 0.00 2 6 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.06 0.49 0.00 0.01 0.04 0.00 0.00 0.01 4 1 0.41 -0.18 -0.13 0.04 -0.02 -0.01 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 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 7 1 0.00 0.01 0.04 0.00 -0.01 -0.03 0.00 -0.02 -0.07 8 1 -0.01 0.09 -0.05 -0.01 0.06 -0.03 0.00 0.03 -0.02 9 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 10 1 0.00 0.00 -0.01 0.00 0.01 0.04 0.02 -0.08 -0.26 11 1 0.00 -0.01 0.01 0.00 0.05 -0.04 0.00 -0.27 0.21 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.06 -0.02 13 1 0.00 -0.01 0.01 0.00 -0.02 0.02 -0.05 0.47 -0.41 14 1 0.00 0.00 -0.01 0.00 -0.01 -0.03 -0.08 0.19 0.61 15 6 0.00 0.00 0.00 -0.01 0.04 -0.03 0.00 0.00 0.00 16 1 0.01 -0.01 -0.07 -0.08 0.06 0.64 -0.01 0.00 0.05 17 1 0.03 0.03 0.02 -0.33 -0.33 -0.18 -0.01 -0.01 -0.01 18 1 -0.05 0.02 0.01 0.52 -0.17 -0.11 0.03 -0.01 -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 -- 3068.7368 3071.3884 3109.2849 Red. masses -- 1.0932 1.0619 1.1058 Frc consts -- 6.0657 5.9018 6.2989 IR Inten -- 18.7330 24.8295 1.0938 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.05 -0.03 0.00 -0.02 0.01 -0.02 0.14 -0.07 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 0.02 3 1 0.00 -0.01 -0.05 0.00 0.00 0.02 0.00 -0.03 -0.16 4 1 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.07 0.03 0.03 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 -0.08 0.00 -0.01 0.03 0.00 0.00 -0.01 7 1 -0.01 0.19 0.82 0.00 -0.05 -0.22 0.00 0.03 0.11 8 1 0.03 -0.32 0.17 -0.01 0.16 -0.09 0.00 -0.06 0.03 9 6 0.00 -0.02 0.01 0.00 -0.06 -0.01 0.00 0.01 -0.06 10 1 0.00 0.00 0.01 -0.05 0.18 0.56 -0.04 0.18 0.50 11 1 0.00 0.25 -0.19 0.00 0.49 -0.38 -0.01 -0.34 0.25 12 6 0.00 -0.01 -0.01 0.00 -0.02 -0.01 0.00 -0.02 0.06 13 1 -0.01 0.09 -0.08 -0.02 0.20 -0.17 -0.04 0.38 -0.31 14 1 -0.02 0.05 0.16 -0.04 0.09 0.28 0.06 -0.15 -0.42 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.01 0.00 -0.05 0.00 0.00 0.02 17 1 -0.03 -0.03 -0.02 0.01 0.01 0.00 0.02 0.02 0.01 18 1 0.03 -0.01 0.00 -0.04 0.02 0.01 0.03 -0.01 -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 -- 3112.5491 3131.5131 3132.6576 Red. masses -- 1.0995 1.1082 1.1030 Frc consts -- 6.2758 6.4030 6.3775 IR Inten -- 27.1376 32.4594 0.0619 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 -0.57 0.28 0.00 -0.03 0.02 0.00 -0.06 0.04 2 6 -0.04 0.05 -0.06 -0.01 0.00 0.00 -0.04 0.03 0.04 3 1 -0.01 0.10 0.60 0.00 0.00 -0.01 -0.01 -0.06 -0.42 4 1 0.33 -0.13 -0.12 0.06 -0.03 -0.02 0.52 -0.21 -0.16 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 0.00 0.02 0.09 0.00 0.03 0.11 0.00 0.00 -0.01 8 1 0.01 -0.05 0.03 0.00 -0.06 0.03 0.00 0.00 0.00 9 6 0.00 0.00 -0.01 0.00 0.02 -0.06 0.00 0.00 0.00 10 1 -0.01 0.03 0.08 -0.04 0.17 0.48 0.00 -0.01 -0.02 11 1 0.00 -0.07 0.05 0.00 -0.36 0.26 0.00 0.01 -0.01 12 6 0.00 -0.01 0.02 0.00 0.02 -0.07 0.00 0.00 0.00 13 1 -0.01 0.11 -0.09 0.05 -0.39 0.32 0.00 0.01 -0.01 14 1 0.02 -0.04 -0.12 -0.07 0.16 0.45 0.00 0.00 -0.01 15 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.04 -0.02 -0.05 16 1 0.00 0.00 -0.01 0.00 0.00 0.02 -0.05 0.04 0.46 17 1 -0.02 -0.02 -0.01 0.05 0.06 0.03 0.05 0.04 0.01 18 1 0.01 -0.01 0.00 0.07 -0.03 -0.02 -0.46 0.16 0.09 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 -- 3137.8792 3145.0599 3881.6438 Red. masses -- 1.1022 1.1020 1.0662 Frc consts -- 6.3943 6.4224 9.4646 IR Inten -- 43.0707 20.3033 18.8823 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.05 0.04 0.00 -0.02 0.01 0.00 0.00 0.00 2 6 -0.04 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.01 -0.06 -0.41 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.48 -0.19 -0.14 0.03 -0.01 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 10 1 0.00 -0.01 -0.04 0.01 -0.02 -0.06 0.00 0.00 0.00 11 1 0.00 0.02 -0.01 0.00 0.08 -0.06 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.02 -0.02 0.00 0.03 -0.03 0.00 0.00 0.00 14 1 0.00 -0.01 -0.02 0.01 -0.01 -0.03 0.00 0.00 0.00 15 6 -0.04 0.02 0.05 -0.07 -0.04 -0.04 0.00 0.00 0.00 16 1 0.05 -0.04 -0.51 -0.05 0.02 0.28 0.00 0.00 0.00 17 1 -0.08 -0.07 -0.03 0.55 0.57 0.29 0.00 0.00 0.00 18 1 0.46 -0.16 -0.09 0.39 -0.15 -0.09 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.03 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.87 0.50 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 -- 439.311433107.144523154.24128 X 0.99997 0.00077 0.00714 Y 0.00031 0.98885 -0.14892 Z -0.00718 0.14891 0.98882 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.19716 0.02788 0.02746 Rotational constants (GHZ): 4.10811 0.58084 0.57216 Zero-point vibrational energy 500604.8 (Joules/Mol) 119.64743 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 70.76 98.20 139.81 150.83 217.14 (Kelvin) 326.28 360.48 389.75 403.17 428.86 511.73 561.48 629.17 700.77 721.99 839.07 1101.68 1129.12 1235.74 1331.88 1365.83 1408.22 1434.77 1461.47 1541.27 1568.86 1580.63 1662.51 1717.19 1780.46 1807.48 1831.58 1867.62 1882.92 1922.17 1986.78 2007.98 2038.28 2050.45 2066.71 2129.54 2146.26 2155.01 2162.59 2168.31 2185.56 2190.41 4343.97 4373.60 4401.07 4406.98 4415.22 4419.04 4473.56 4478.26 4505.54 4507.19 4514.70 4525.03 5584.81 Zero-point correction= 0.190670 (Hartree/Particle) Thermal correction to Energy= 0.201849 Thermal correction to Enthalpy= 0.202793 Thermal correction to Gibbs Free Energy= 0.152838 Sum of electronic and zero-point Energies= -461.854765 Sum of electronic and thermal Energies= -461.843586 Sum of electronic and thermal Enthalpies= -461.842642 Sum of electronic and thermal Free Energies= -461.892597 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.662 39.697 105.140 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.844 Vibrational 124.884 33.735 33.348 Vibration 1 0.595 1.978 4.850 Vibration 2 0.598 1.969 4.203 Vibration 3 0.603 1.951 3.510 Vibration 4 0.605 1.945 3.362 Vibration 5 0.618 1.902 2.661 Vibration 6 0.650 1.800 1.904 Vibration 7 0.663 1.762 1.727 Vibration 8 0.675 1.727 1.591 Vibration 9 0.680 1.710 1.532 Vibration 10 0.691 1.677 1.428 Vibration 11 0.731 1.564 1.141 Vibration 12 0.758 1.491 0.999 Vibration 13 0.798 1.389 0.835 Vibration 14 0.843 1.279 0.691 Vibration 15 0.857 1.246 0.654 Vibration 16 0.940 1.068 0.479 Q Log10(Q) Ln(Q) Total Bot 0.500899D-70 -70.300250 -161.872307 Total V=0 0.252244D+18 17.401821 40.069174 Vib (Bot) 0.558732D-84 -84.252797 -193.999234 Vib (Bot) 1 0.420377D+01 0.623639 1.435981 Vib (Bot) 2 0.302259D+01 0.480379 1.106112 Vib (Bot) 3 0.211316D+01 0.324932 0.748183 Vib (Bot) 4 0.195577D+01 0.291318 0.670784 Vib (Bot) 5 0.134318D+01 0.128135 0.295041 Vib (Bot) 6 0.869741D+00 -0.060610 -0.139560 Vib (Bot) 7 0.778778D+00 -0.108586 -0.250029 Vib (Bot) 8 0.713106D+00 -0.146846 -0.338125 Vib (Bot) 9 0.686039D+00 -0.163651 -0.376820 Vib (Bot) 10 0.638705D+00 -0.194699 -0.448312 Vib (Bot) 11 0.516819D+00 -0.286661 -0.660062 Vib (Bot) 12 0.459964D+00 -0.337276 -0.776607 Vib (Bot) 13 0.396166D+00 -0.402123 -0.925922 Vib (Bot) 14 0.341297D+00 -0.466868 -1.075002 Vib (Bot) 15 0.326997D+00 -0.485457 -1.117805 Vib (Bot) 16 0.260458D+00 -0.584262 -1.345312 Vib (V=0) 0.281368D+04 3.449274 7.942248 Vib (V=0) 1 0.473340D+01 0.675173 1.554644 Vib (V=0) 2 0.356366D+01 0.551896 1.270788 Vib (V=0) 3 0.267150D+01 0.426756 0.982642 Vib (V=0) 4 0.251867D+01 0.401172 0.923732 Vib (V=0) 5 0.193323D+01 0.286282 0.659190 Vib (V=0) 6 0.150322D+01 0.177022 0.407609 Vib (V=0) 7 0.142547D+01 0.153958 0.354502 Vib (V=0) 8 0.137093D+01 0.137016 0.315490 Vib (V=0) 9 0.134891D+01 0.129983 0.299298 Vib (V=0) 10 0.131114D+01 0.117648 0.270895 Vib (V=0) 11 0.121910D+01 0.086039 0.198111 Vib (V=0) 12 0.117939D+01 0.071656 0.164995 Vib (V=0) 13 0.113792D+01 0.056113 0.129206 Vib (V=0) 14 0.110538D+01 0.043511 0.100188 Vib (V=0) 15 0.109743D+01 0.040378 0.092974 Vib (V=0) 16 0.106377D+01 0.026848 0.061821 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.742781D+06 5.870861 13.518157 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000013 -0.000004941 0.000000310 2 6 0.000001901 0.000004795 0.000005285 3 1 -0.000001854 -0.000002846 -0.000004622 4 1 -0.000000679 -0.000000970 0.000000948 5 6 0.000012043 -0.000015007 -0.000045410 6 6 -0.000013930 0.000012057 0.000013230 7 1 0.000000988 -0.000004247 -0.000006597 8 1 -0.000000756 -0.000004856 -0.000000027 9 6 0.000003546 -0.000002697 -0.000003343 10 1 0.000000724 0.000005051 0.000007002 11 1 -0.000001804 0.000005434 -0.000001935 12 6 -0.000042982 -0.000035775 -0.000005048 13 1 0.000005061 0.000003105 0.000002130 14 1 0.000003497 0.000007251 -0.000004308 15 6 0.000002141 -0.000005044 0.000013777 16 1 -0.000000240 -0.000000257 -0.000004203 17 1 0.000001653 0.000003550 -0.000000826 18 1 -0.000003806 0.000001126 0.000000989 19 8 -0.000004007 0.000013946 0.000026615 20 1 0.000005580 -0.000003819 0.000000483 21 8 0.000086360 -0.000005841 -0.000001582 22 8 -0.000053421 0.000029988 0.000007132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086360 RMS 0.000017012 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000061261 RMS 0.000008050 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 --- 0.00167 0.00203 0.00218 0.00265 0.00283 Eigenvalues --- 0.00359 0.00440 0.03399 0.03815 0.03849 Eigenvalues --- 0.03956 0.04323 0.04444 0.04501 0.04568 Eigenvalues --- 0.04587 0.04624 0.05892 0.06655 0.06735 Eigenvalues --- 0.07238 0.07580 0.09435 0.09938 0.12143 Eigenvalues --- 0.12158 0.12554 0.12984 0.13479 0.14246 Eigenvalues --- 0.14313 0.14977 0.16196 0.16350 0.18173 Eigenvalues --- 0.19219 0.21188 0.22917 0.27057 0.27730 Eigenvalues --- 0.28376 0.29325 0.29709 0.31568 0.32592 Eigenvalues --- 0.33473 0.33519 0.33562 0.33790 0.34084 Eigenvalues --- 0.34195 0.34251 0.34441 0.34544 0.34598 Eigenvalues --- 0.34804 0.35018 0.37192 0.53902 0.54236 Angle between quadratic step and forces= 77.90 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032258 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06504 0.00000 0.00000 0.00001 0.00001 2.06504 R2 2.06056 0.00001 0.00000 0.00002 0.00002 2.06058 R3 2.05880 0.00000 0.00000 0.00000 0.00000 2.05880 R4 2.88427 0.00000 0.00000 0.00000 0.00000 2.88427 R5 2.90506 -0.00002 0.00000 -0.00008 -0.00008 2.90498 R6 2.87573 0.00000 0.00000 -0.00003 -0.00003 2.87571 R7 2.69781 0.00003 0.00000 0.00012 0.00012 2.69793 R8 2.06620 0.00001 0.00000 0.00003 0.00003 2.06622 R9 2.07065 0.00000 0.00000 0.00002 0.00002 2.07067 R10 2.88065 0.00000 0.00000 0.00001 0.00001 2.88066 R11 2.06063 0.00001 0.00000 0.00002 0.00002 2.06065 R12 2.06109 0.00001 0.00000 0.00001 0.00001 2.06110 R13 2.85459 0.00000 0.00000 -0.00002 -0.00002 2.85457 R14 2.06090 0.00000 0.00000 -0.00001 -0.00001 2.06089 R15 2.06128 0.00000 0.00000 0.00000 0.00000 2.06129 R16 2.73289 0.00004 0.00000 0.00020 0.00020 2.73309 R17 2.06036 0.00000 0.00000 0.00002 0.00002 2.06038 R18 2.05714 0.00000 0.00000 0.00001 0.00001 2.05715 R19 2.05832 0.00000 0.00000 0.00001 0.00001 2.05833 R20 1.81117 0.00000 0.00000 0.00001 0.00001 1.81118 R21 2.45777 -0.00006 0.00000 -0.00014 -0.00014 2.45763 A1 1.88118 0.00000 0.00000 -0.00001 -0.00001 1.88117 A2 1.89284 0.00000 0.00000 -0.00002 -0.00002 1.89282 A3 1.93401 0.00000 0.00000 0.00001 0.00001 1.93403 A4 1.89526 0.00000 0.00000 0.00000 0.00000 1.89526 A5 1.93842 0.00000 0.00000 0.00002 0.00002 1.93845 A6 1.92082 0.00000 0.00000 -0.00001 -0.00001 1.92081 A7 1.91001 0.00000 0.00000 0.00003 0.00003 1.91005 A8 1.92708 0.00000 0.00000 0.00002 0.00002 1.92711 A9 1.91495 0.00000 0.00000 -0.00003 -0.00003 1.91492 A10 1.95368 0.00000 0.00000 0.00006 0.00006 1.95375 A11 1.91773 0.00000 0.00000 -0.00003 -0.00003 1.91770 A12 1.83926 0.00000 0.00000 -0.00007 -0.00007 1.83919 A13 1.89793 0.00000 0.00000 0.00001 0.00001 1.89794 A14 1.87728 0.00000 0.00000 0.00001 0.00001 1.87728 A15 2.00154 0.00000 0.00000 0.00004 0.00004 2.00158 A16 1.85409 0.00000 0.00000 -0.00006 -0.00006 1.85403 A17 1.91792 0.00000 0.00000 0.00000 0.00000 1.91792 A18 1.90903 0.00000 0.00000 0.00000 0.00000 1.90903 A19 1.91319 0.00000 0.00000 0.00002 0.00002 1.91321 A20 1.92619 0.00000 0.00000 0.00000 0.00000 1.92619 A21 1.93446 0.00000 0.00000 -0.00002 -0.00002 1.93444 A22 1.87418 0.00000 0.00000 -0.00003 -0.00003 1.87415 A23 1.91496 0.00000 0.00000 0.00000 0.00000 1.91496 A24 1.89983 0.00000 0.00000 0.00003 0.00003 1.89985 A25 1.95999 0.00000 0.00000 0.00008 0.00008 1.96007 A26 1.96222 0.00000 0.00000 0.00002 0.00002 1.96225 A27 1.88589 0.00000 0.00000 -0.00002 -0.00002 1.88587 A28 1.90395 0.00000 0.00000 0.00009 0.00009 1.90403 A29 1.87411 0.00000 0.00000 -0.00009 -0.00009 1.87403 A30 1.87350 0.00000 0.00000 -0.00010 -0.00010 1.87341 A31 1.93095 0.00000 0.00000 0.00000 0.00000 1.93095 A32 1.93394 0.00000 0.00000 0.00004 0.00004 1.93398 A33 1.91886 0.00000 0.00000 -0.00001 -0.00001 1.91885 A34 1.89854 0.00000 0.00000 -0.00001 -0.00001 1.89853 A35 1.89656 0.00000 0.00000 -0.00002 -0.00002 1.89654 A36 1.88392 0.00000 0.00000 0.00000 0.00000 1.88392 A37 1.89801 0.00000 0.00000 -0.00004 -0.00004 1.89797 A38 1.94914 0.00001 0.00000 0.00002 0.00002 1.94916 D1 0.99073 0.00000 0.00000 -0.00009 -0.00009 0.99065 D2 -3.13444 0.00000 0.00000 0.00003 0.00003 -3.13441 D3 -1.11466 0.00000 0.00000 -0.00006 -0.00006 -1.11471 D4 -1.09965 0.00000 0.00000 -0.00010 -0.00010 -1.09974 D5 1.05837 0.00000 0.00000 0.00002 0.00002 1.05839 D6 3.07815 0.00000 0.00000 -0.00007 -0.00007 3.07808 D7 3.08420 0.00000 0.00000 -0.00011 -0.00011 3.08410 D8 -1.04097 0.00000 0.00000 0.00001 0.00001 -1.04096 D9 0.97881 0.00000 0.00000 -0.00008 -0.00008 0.97874 D10 0.97380 0.00000 0.00000 0.00018 0.00018 0.97398 D11 -1.02711 0.00000 0.00000 0.00024 0.00024 -1.02687 D12 3.12850 0.00000 0.00000 0.00021 0.00021 3.12871 D13 -1.16846 0.00000 0.00000 0.00008 0.00008 -1.16837 D14 3.11381 0.00000 0.00000 0.00014 0.00014 3.11396 D15 0.98624 0.00000 0.00000 0.00012 0.00012 0.98636 D16 3.07750 0.00000 0.00000 0.00015 0.00015 3.07765 D17 1.07659 0.00000 0.00000 0.00021 0.00021 1.07680 D18 -1.05098 0.00000 0.00000 0.00018 0.00018 -1.05080 D19 -1.16255 0.00000 0.00000 0.00018 0.00018 -1.16237 D20 3.01341 0.00000 0.00000 0.00016 0.00016 3.01358 D21 0.93234 0.00000 0.00000 0.00015 0.00015 0.93249 D22 0.96999 0.00000 0.00000 0.00028 0.00028 0.97027 D23 -1.13724 0.00000 0.00000 0.00027 0.00027 -1.13697 D24 3.06487 0.00000 0.00000 0.00025 0.00025 3.06513 D25 3.05400 0.00000 0.00000 0.00024 0.00024 3.05424 D26 0.94677 0.00000 0.00000 0.00023 0.00023 0.94700 D27 -1.13430 0.00000 0.00000 0.00021 0.00021 -1.13409 D28 0.90956 0.00000 0.00000 0.00105 0.00105 0.91061 D29 -1.19116 0.00000 0.00000 0.00104 0.00104 -1.19011 D30 2.98431 0.00000 0.00000 0.00102 0.00102 2.98533 D31 0.86166 0.00000 0.00000 0.00013 0.00013 0.86179 D32 -1.19910 0.00000 0.00000 0.00015 0.00015 -1.19895 D33 2.97805 0.00000 0.00000 0.00013 0.00013 2.97818 D34 3.00563 0.00000 0.00000 0.00017 0.00017 3.00580 D35 0.94487 0.00000 0.00000 0.00019 0.00019 0.94506 D36 -1.16117 0.00000 0.00000 0.00017 0.00017 -1.16100 D37 -1.24854 0.00000 0.00000 0.00010 0.00010 -1.24844 D38 2.97389 0.00000 0.00000 0.00012 0.00012 2.97401 D39 0.86786 0.00000 0.00000 0.00010 0.00010 0.86795 D40 -1.10512 0.00000 0.00000 0.00015 0.00015 -1.10497 D41 1.05001 0.00000 0.00000 0.00034 0.00034 1.05035 D42 3.11432 0.00000 0.00000 0.00022 0.00022 3.11454 D43 1.01023 0.00000 0.00000 0.00016 0.00016 1.01039 D44 -3.11783 0.00000 0.00000 0.00035 0.00035 -3.11748 D45 -1.05352 0.00000 0.00000 0.00024 0.00024 -1.05328 D46 3.05647 0.00000 0.00000 0.00014 0.00014 3.05661 D47 -1.07159 0.00000 0.00000 0.00033 0.00033 -1.07125 D48 0.99272 0.00000 0.00000 0.00022 0.00022 0.99294 D49 -3.14063 0.00000 0.00000 -0.00062 -0.00062 -3.14125 D50 1.02467 0.00000 0.00000 -0.00065 -0.00065 1.02402 D51 -1.02044 0.00000 0.00000 -0.00066 -0.00066 -1.02110 Item Value Threshold Converged? 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Job cpu time: 6 days 16 hours 43 minutes 37.1 seconds. File lengths (MBytes): RWF= 1241 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 6 11:38:48 2018.