Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9496738/Gau-83209.inp" -scrdir="/scratch/9496738/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 83218. 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-r027-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; ---- M027 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 2.84759 1.90304 0.49588 6 2.9933 1.06737 -0.19545 1 2.9702 1.45307 -1.21976 1 3.98059 0.6365 -0.00553 6 1.90676 0.00883 0.01481 6 0.51561 0.64804 -0.22321 1 0.47611 1.01482 -1.25773 1 0.44864 1.52748 0.42951 6 -0.69171 -0.26488 0.03937 1 -0.65441 -0.65785 1.0627 1 -0.69018 -1.12268 -0.64285 6 -1.99886 0.49139 -0.13661 1 -2.10794 1.31579 0.57452 1 -2.13473 0.86965 -1.1544 6 2.15462 -1.20382 -0.89518 1 2.06885 -0.92909 -1.95229 1 1.43759 -2.01004 -0.70197 1 3.15996 -1.5996 -0.72276 8 2.03858 -0.3828 1.39658 1 1.52672 -1.18763 1.55105 8 -3.0902 -0.44989 0.12184 8 -4.2743 0.12081 -0.02826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0943 estimate D2E/DX2 ! ! R2 R(2,3) 1.0948 estimate D2E/DX2 ! ! R3 R(2,4) 1.0938 estimate D2E/DX2 ! ! R4 R(2,5) 1.5314 estimate D2E/DX2 ! ! R5 R(5,6) 1.5494 estimate D2E/DX2 ! ! R6 R(5,15) 1.5362 estimate D2E/DX2 ! ! R7 R(5,19) 1.4422 estimate D2E/DX2 ! ! R8 R(6,7) 1.0983 estimate D2E/DX2 ! ! R9 R(6,8) 1.0972 estimate D2E/DX2 ! ! R10 R(6,9) 1.5362 estimate D2E/DX2 ! ! R11 R(9,10) 1.0968 estimate D2E/DX2 ! ! R12 R(9,11) 1.096 estimate D2E/DX2 ! ! R13 R(9,12) 1.5204 estimate D2E/DX2 ! ! R14 R(12,13) 1.0942 estimate D2E/DX2 ! ! R15 R(12,14) 1.0943 estimate D2E/DX2 ! ! R16 R(12,21) 1.4642 estimate D2E/DX2 ! ! R17 R(15,16) 1.0956 estimate D2E/DX2 ! ! R18 R(15,17) 1.0961 estimate D2E/DX2 ! ! R19 R(15,18) 1.0941 estimate D2E/DX2 ! ! R20 R(19,20) 0.9662 estimate D2E/DX2 ! ! R21 R(21,22) 1.323 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.6173 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.1377 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.2811 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.68 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.9171 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.1373 estimate D2E/DX2 ! ! A7 A(2,5,6) 109.3158 estimate D2E/DX2 ! ! A8 A(2,5,15) 110.476 estimate D2E/DX2 ! ! A9 A(2,5,19) 104.7375 estimate D2E/DX2 ! ! A10 A(6,5,15) 112.3043 estimate D2E/DX2 ! ! A11 A(6,5,19) 109.9549 estimate D2E/DX2 ! ! A12 A(15,5,19) 109.781 estimate D2E/DX2 ! ! A13 A(5,6,7) 108.3466 estimate D2E/DX2 ! ! A14 A(5,6,8) 107.1026 estimate D2E/DX2 ! ! A15 A(5,6,9) 115.7352 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.8858 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.3402 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.0662 estimate D2E/DX2 ! ! A19 A(6,9,10) 110.222 estimate D2E/DX2 ! ! A20 A(6,9,11) 110.9542 estimate D2E/DX2 ! ! A21 A(6,9,12) 111.1182 estimate D2E/DX2 ! ! A22 A(10,9,11) 107.4752 estimate D2E/DX2 ! ! A23 A(10,9,12) 108.3871 estimate D2E/DX2 ! ! A24 A(11,9,12) 108.5699 estimate D2E/DX2 ! ! A25 A(9,12,13) 112.6601 estimate D2E/DX2 ! ! A26 A(9,12,14) 112.7277 estimate D2E/DX2 ! ! A27 A(9,12,21) 107.4945 estimate D2E/DX2 ! ! A28 A(13,12,14) 109.3703 estimate D2E/DX2 ! ! A29 A(13,12,21) 107.178 estimate D2E/DX2 ! ! A30 A(14,12,21) 107.0881 estimate D2E/DX2 ! ! A31 A(5,15,16) 111.1598 estimate D2E/DX2 ! ! A32 A(5,15,17) 111.7549 estimate D2E/DX2 ! ! A33 A(5,15,18) 109.9033 estimate D2E/DX2 ! ! A34 A(16,15,17) 107.6568 estimate D2E/DX2 ! ! A35 A(16,15,18) 108.3432 estimate D2E/DX2 ! ! A36 A(17,15,18) 107.8931 estimate D2E/DX2 ! ! A37 A(5,19,20) 109.3252 estimate D2E/DX2 ! ! A38 A(12,21,22) 111.701 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 59.2791 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -176.6535 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -58.5048 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -61.092 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 62.9755 estimate D2E/DX2 ! ! D6 D(3,2,5,19) -178.8758 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 178.5532 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -57.3793 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 60.7694 estimate D2E/DX2 ! ! D10 D(2,5,6,7) 60.6714 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -54.3031 estimate D2E/DX2 ! ! D12 D(2,5,6,9) -176.1548 estimate D2E/DX2 ! ! D13 D(15,5,6,7) -62.3151 estimate D2E/DX2 ! ! D14 D(15,5,6,8) -177.2896 estimate D2E/DX2 ! ! D15 D(15,5,6,9) 60.8588 estimate D2E/DX2 ! ! D16 D(19,5,6,7) 175.1306 estimate D2E/DX2 ! ! D17 D(19,5,6,8) 60.156 estimate D2E/DX2 ! ! D18 D(19,5,6,9) -61.6956 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -64.4695 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 175.2225 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 55.4671 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 57.8619 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -62.446 estimate D2E/DX2 ! ! D24 D(6,5,15,18) 177.7985 estimate D2E/DX2 ! ! D25 D(19,5,15,16) -179.4855 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 60.2066 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -59.5489 estimate D2E/DX2 ! ! D28 D(2,5,19,20) -167.0396 estimate D2E/DX2 ! ! D29 D(6,5,19,20) 75.6133 estimate D2E/DX2 ! ! D30 D(15,5,19,20) -48.4195 estimate D2E/DX2 ! ! D31 D(5,6,9,10) 56.0749 estimate D2E/DX2 ! ! D32 D(5,6,9,11) -62.8554 estimate D2E/DX2 ! ! D33 D(5,6,9,12) 176.2492 estimate D2E/DX2 ! ! D34 D(7,6,9,10) 178.7248 estimate D2E/DX2 ! ! D35 D(7,6,9,11) 59.7945 estimate D2E/DX2 ! ! D36 D(7,6,9,12) -61.1009 estimate D2E/DX2 ! ! D37 D(8,6,9,10) -64.7231 estimate D2E/DX2 ! ! D38 D(8,6,9,11) 176.3466 estimate D2E/DX2 ! ! D39 D(8,6,9,12) 55.4512 estimate D2E/DX2 ! ! D40 D(6,9,12,13) -62.5276 estimate D2E/DX2 ! ! D41 D(6,9,12,14) 61.8436 estimate D2E/DX2 ! ! D42 D(6,9,12,21) 179.6223 estimate D2E/DX2 ! ! D43 D(10,9,12,13) 58.7285 estimate D2E/DX2 ! ! D44 D(10,9,12,14) -176.9002 estimate D2E/DX2 ! ! D45 D(10,9,12,21) -59.1215 estimate D2E/DX2 ! ! D46 D(11,9,12,13) 175.1839 estimate D2E/DX2 ! ! D47 D(11,9,12,14) -60.4448 estimate D2E/DX2 ! ! D48 D(11,9,12,21) 57.3338 estimate D2E/DX2 ! ! D49 D(9,12,21,22) -179.0898 estimate D2E/DX2 ! ! D50 D(13,12,21,22) 59.5615 estimate D2E/DX2 ! ! D51 D(14,12,21,22) -57.7111 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 2.847585 1.903038 0.495884 2 6 0 2.993298 1.067374 -0.195454 3 1 0 2.970196 1.453073 -1.219756 4 1 0 3.980594 0.636501 -0.005532 5 6 0 1.906761 0.008829 0.014814 6 6 0 0.515610 0.648044 -0.223207 7 1 0 0.476108 1.014823 -1.257732 8 1 0 0.448642 1.527475 0.429507 9 6 0 -0.691707 -0.264881 0.039366 10 1 0 -0.654414 -0.657846 1.062697 11 1 0 -0.690184 -1.122683 -0.642852 12 6 0 -1.998856 0.491390 -0.136607 13 1 0 -2.107937 1.315792 0.574523 14 1 0 -2.134733 0.869646 -1.154398 15 6 0 2.154619 -1.203822 -0.895184 16 1 0 2.068846 -0.929086 -1.952293 17 1 0 1.437588 -2.010039 -0.701967 18 1 0 3.159956 -1.599596 -0.722757 19 8 0 2.038582 -0.382799 1.396578 20 1 0 1.526716 -1.187627 1.551049 21 8 0 -3.090198 -0.449894 0.121837 22 8 0 -4.274298 0.120809 -0.028257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.094310 0.000000 3 H 1.777898 1.094757 0.000000 4 H 1.771791 1.093835 1.778211 0.000000 5 C 2.169010 1.531435 2.177360 2.166834 0.000000 6 C 2.744123 2.513075 2.768786 3.471834 1.549371 7 H 3.080259 2.732662 2.532584 3.740662 2.162907 8 H 2.429070 2.660365 3.013941 3.668485 2.145779 9 C 4.175508 3.925469 4.236306 4.758666 2.612959 10 H 4.375317 4.226716 4.775287 4.929477 2.846424 11 H 4.792444 4.308660 4.512839 5.031607 2.908087 12 C 5.087316 5.025617 5.175860 5.982647 3.938228 13 H 4.990816 5.164995 5.387552 6.153707 4.259017 14 H 5.349282 5.220668 5.138576 6.226674 4.294384 15 C 3.473881 2.520186 2.798143 2.740886 1.536246 16 H 3.823733 2.815483 2.650231 3.145747 2.185284 17 H 4.328407 3.485292 3.822321 3.735783 2.193109 18 H 3.721707 2.723702 3.098678 2.487567 2.168303 19 O 2.586655 2.355642 3.329194 2.603132 1.442228 20 H 3.522822 3.207205 4.090757 3.431021 1.983925 21 O 6.397927 6.277874 6.492267 7.154899 5.019111 22 O 7.360182 7.330886 7.461722 8.271015 6.182223 6 7 8 9 10 6 C 0.000000 7 H 1.098330 0.000000 8 H 1.097233 1.763616 0.000000 9 C 1.536226 2.164231 2.159895 0.000000 10 H 2.174363 3.075759 2.528496 1.096822 0.000000 11 H 2.183006 2.511423 3.077372 1.096015 1.768121 12 C 2.520829 2.767011 2.717389 1.520379 2.136960 13 H 2.822279 3.181985 2.569423 2.188750 2.499258 14 H 2.817897 2.616915 3.100858 2.189646 3.072472 15 C 2.562677 2.805571 3.482118 3.139517 3.467283 16 H 2.808847 2.607300 3.785858 3.468217 4.071840 17 H 2.853885 3.222283 3.843469 2.851149 3.052693 18 H 3.506280 3.784762 4.296220 4.146999 4.315572 19 O 2.450670 3.382312 2.666886 3.051296 2.727518 20 H 2.745907 3.720728 3.129198 2.838670 2.297060 21 O 3.785020 4.094770 4.065469 2.407029 2.619448 22 O 4.822779 4.987708 4.949184 3.603927 3.860058 11 12 13 14 15 11 H 0.000000 12 C 2.138723 0.000000 13 H 3.072163 1.094186 0.000000 14 H 2.513519 1.094275 1.785758 0.000000 15 C 2.857124 4.549784 5.165063 4.771268 0.000000 16 H 3.060125 4.675539 5.373062 4.641352 1.095589 17 H 2.306146 4.287881 5.026065 4.610722 1.096108 18 H 3.880388 5.597244 6.158987 5.858089 1.094107 19 O 3.486096 4.406333 4.555722 5.049025 2.437153 20 H 3.119626 4.254050 4.520112 4.995801 2.525585 21 O 2.607194 1.464184 2.070606 2.069511 5.395447 22 O 3.843159 2.307966 2.546458 2.531144 6.620965 16 17 18 19 20 16 H 0.000000 17 H 1.769254 0.000000 18 H 1.775349 1.770719 0.000000 19 O 3.393270 2.722682 2.688802 0.000000 20 H 3.554455 2.400080 2.829732 0.966238 0.000000 21 O 5.580983 4.859378 6.410895 5.285248 4.889048 22 O 6.711160 6.133518 7.662262 6.491243 6.152884 21 22 21 O 0.000000 22 O 1.322998 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 -2.847585 -1.903038 0.495884 2 6 0 -2.993298 -1.067374 -0.195454 3 1 0 -2.970196 -1.453073 -1.219756 4 1 0 -3.980594 -0.636501 -0.005532 5 6 0 -1.906761 -0.008829 0.014814 6 6 0 -0.515610 -0.648044 -0.223207 7 1 0 -0.476108 -1.014823 -1.257732 8 1 0 -0.448642 -1.527475 0.429507 9 6 0 0.691707 0.264881 0.039366 10 1 0 0.654414 0.657846 1.062697 11 1 0 0.690184 1.122683 -0.642852 12 6 0 1.998856 -0.491390 -0.136607 13 1 0 2.107937 -1.315792 0.574523 14 1 0 2.134733 -0.869646 -1.154398 15 6 0 -2.154619 1.203822 -0.895184 16 1 0 -2.068846 0.929086 -1.952293 17 1 0 -1.437588 2.010039 -0.701967 18 1 0 -3.159956 1.599596 -0.722757 19 8 0 -2.038582 0.382799 1.396578 20 1 0 -1.526716 1.187627 1.551049 21 8 0 3.090198 0.449894 0.121837 22 8 0 4.274298 -0.120809 -0.028257 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0549711 0.5663286 0.5586725 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 471.8252737937 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 = 471.8110750167 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.76D-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) = -462.043626854 A.U. after 20 cycles NFock= 20 Conv=0.44D-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 -- -19.37434 -19.32569 -19.25794 -10.35978 -10.35782 Alpha occ. eigenvalues -- -10.30879 -10.30081 -10.28819 -10.28058 -1.29373 Alpha occ. eigenvalues -- -1.12919 -0.99093 -0.91430 -0.86771 -0.80105 Alpha occ. eigenvalues -- -0.78116 -0.71916 -0.67109 -0.62134 -0.61468 Alpha occ. eigenvalues -- -0.59199 -0.57465 -0.55854 -0.54386 -0.53729 Alpha occ. eigenvalues -- -0.50172 -0.49229 -0.47692 -0.47154 -0.46008 Alpha occ. eigenvalues -- -0.44684 -0.44285 -0.43498 -0.41069 -0.37533 Alpha occ. eigenvalues -- -0.37108 -0.36529 Alpha virt. eigenvalues -- 0.02628 0.03304 0.03735 0.03838 0.05099 Alpha virt. eigenvalues -- 0.05436 0.05580 0.05695 0.06248 0.07672 Alpha virt. eigenvalues -- 0.07890 0.08126 0.08743 0.09857 0.10557 Alpha virt. eigenvalues -- 0.10886 0.11275 0.11619 0.11953 0.12255 Alpha virt. eigenvalues -- 0.12828 0.13114 0.13358 0.13543 0.13931 Alpha virt. eigenvalues -- 0.14272 0.14803 0.15426 0.15908 0.16186 Alpha virt. eigenvalues -- 0.16973 0.17635 0.17977 0.18574 0.19149 Alpha virt. eigenvalues -- 0.19261 0.19966 0.20411 0.20728 0.21352 Alpha virt. eigenvalues -- 0.21899 0.22639 0.23083 0.23175 0.23432 Alpha virt. eigenvalues -- 0.23573 0.23933 0.24543 0.25377 0.25705 Alpha virt. eigenvalues -- 0.25743 0.26266 0.27762 0.28019 0.28279 Alpha virt. eigenvalues -- 0.28702 0.29104 0.29644 0.29959 0.30577 Alpha virt. eigenvalues -- 0.30891 0.31206 0.31435 0.32851 0.32934 Alpha virt. eigenvalues -- 0.33203 0.34204 0.34348 0.34532 0.35439 Alpha virt. eigenvalues -- 0.35961 0.36319 0.36430 0.36768 0.36985 Alpha virt. eigenvalues -- 0.37342 0.38054 0.38535 0.38718 0.38842 Alpha virt. eigenvalues -- 0.39483 0.40173 0.40578 0.40932 0.41149 Alpha virt. eigenvalues -- 0.41286 0.41638 0.42623 0.42752 0.43329 Alpha virt. eigenvalues -- 0.43420 0.44111 0.44529 0.44934 0.45308 Alpha virt. eigenvalues -- 0.45640 0.46341 0.47161 0.48318 0.48352 Alpha virt. eigenvalues -- 0.48681 0.49246 0.49623 0.50601 0.50984 Alpha virt. eigenvalues -- 0.51535 0.51664 0.52259 0.52777 0.53333 Alpha virt. eigenvalues -- 0.53702 0.54016 0.54901 0.55085 0.55833 Alpha virt. eigenvalues -- 0.56093 0.56321 0.57742 0.57991 0.58710 Alpha virt. eigenvalues -- 0.59286 0.59753 0.60305 0.61077 0.61179 Alpha virt. eigenvalues -- 0.61891 0.62581 0.63028 0.63754 0.64103 Alpha virt. eigenvalues -- 0.64964 0.65499 0.66343 0.67039 0.67829 Alpha virt. eigenvalues -- 0.68359 0.69346 0.69947 0.70247 0.70389 Alpha virt. eigenvalues -- 0.72630 0.72767 0.73036 0.73471 0.74190 Alpha virt. eigenvalues -- 0.74374 0.74900 0.75358 0.76590 0.76973 Alpha virt. eigenvalues -- 0.77950 0.78152 0.78489 0.78881 0.80135 Alpha virt. eigenvalues -- 0.80727 0.81431 0.81580 0.82334 0.82727 Alpha virt. eigenvalues -- 0.82952 0.83877 0.84175 0.84752 0.85280 Alpha virt. eigenvalues -- 0.85639 0.86466 0.86809 0.87030 0.88223 Alpha virt. eigenvalues -- 0.88561 0.89435 0.89875 0.90759 0.91340 Alpha virt. eigenvalues -- 0.91665 0.92473 0.92849 0.93301 0.93605 Alpha virt. eigenvalues -- 0.95186 0.95462 0.96018 0.96286 0.96637 Alpha virt. eigenvalues -- 0.97510 0.98527 0.99150 0.99664 0.99858 Alpha virt. eigenvalues -- 1.00886 1.01822 1.02150 1.02819 1.03672 Alpha virt. eigenvalues -- 1.04243 1.05260 1.05718 1.06359 1.06837 Alpha virt. eigenvalues -- 1.06986 1.07669 1.08063 1.08814 1.08977 Alpha virt. eigenvalues -- 1.09420 1.09890 1.10798 1.11232 1.11792 Alpha virt. eigenvalues -- 1.12471 1.13807 1.14423 1.14972 1.15297 Alpha virt. eigenvalues -- 1.15674 1.17109 1.17839 1.18280 1.18768 Alpha virt. eigenvalues -- 1.19532 1.20448 1.20851 1.21794 1.22801 Alpha virt. eigenvalues -- 1.23059 1.23520 1.25214 1.25691 1.26355 Alpha virt. eigenvalues -- 1.26811 1.28067 1.28348 1.29572 1.29851 Alpha virt. eigenvalues -- 1.30208 1.31369 1.32435 1.33210 1.33730 Alpha virt. eigenvalues -- 1.34394 1.35347 1.36466 1.36885 1.37273 Alpha virt. eigenvalues -- 1.39141 1.39303 1.39853 1.40945 1.41198 Alpha virt. eigenvalues -- 1.42652 1.43078 1.43525 1.43897 1.45292 Alpha virt. eigenvalues -- 1.45773 1.46134 1.46619 1.47903 1.48587 Alpha virt. eigenvalues -- 1.49115 1.50200 1.51176 1.51495 1.52055 Alpha virt. eigenvalues -- 1.52843 1.53775 1.54467 1.55241 1.55773 Alpha virt. eigenvalues -- 1.55992 1.56577 1.57502 1.58118 1.58432 Alpha virt. eigenvalues -- 1.59233 1.59931 1.60477 1.61935 1.62348 Alpha virt. eigenvalues -- 1.62687 1.63089 1.63424 1.64609 1.65157 Alpha virt. eigenvalues -- 1.65645 1.66801 1.67110 1.67707 1.68114 Alpha virt. eigenvalues -- 1.68898 1.69179 1.69490 1.70148 1.71568 Alpha virt. eigenvalues -- 1.72753 1.72821 1.73760 1.74358 1.75212 Alpha virt. eigenvalues -- 1.75766 1.76244 1.77364 1.77641 1.78720 Alpha virt. eigenvalues -- 1.79515 1.79884 1.80411 1.81854 1.83563 Alpha virt. eigenvalues -- 1.84195 1.84779 1.85444 1.85806 1.87380 Alpha virt. eigenvalues -- 1.88040 1.88261 1.88816 1.90267 1.90991 Alpha virt. eigenvalues -- 1.91884 1.93393 1.93538 1.94314 1.95820 Alpha virt. eigenvalues -- 1.97566 1.97804 1.98412 1.98996 2.00271 Alpha virt. eigenvalues -- 2.00948 2.01519 2.02521 2.03157 2.03735 Alpha virt. eigenvalues -- 2.04271 2.05702 2.06923 2.07039 2.07774 Alpha virt. eigenvalues -- 2.09163 2.10358 2.11287 2.11663 2.12702 Alpha virt. eigenvalues -- 2.13485 2.14387 2.14814 2.16109 2.16848 Alpha virt. eigenvalues -- 2.17297 2.18191 2.19603 2.19639 2.20804 Alpha virt. eigenvalues -- 2.22358 2.23495 2.24220 2.25670 2.26036 Alpha virt. eigenvalues -- 2.27797 2.28553 2.29668 2.31035 2.31798 Alpha virt. eigenvalues -- 2.32558 2.33671 2.34990 2.36383 2.37103 Alpha virt. eigenvalues -- 2.39076 2.39966 2.40653 2.41573 2.42276 Alpha virt. eigenvalues -- 2.43584 2.44713 2.47852 2.50315 2.52407 Alpha virt. eigenvalues -- 2.54140 2.54621 2.56452 2.59806 2.60948 Alpha virt. eigenvalues -- 2.61413 2.62850 2.64281 2.66174 2.69690 Alpha virt. eigenvalues -- 2.70539 2.71212 2.73079 2.73535 2.76432 Alpha virt. eigenvalues -- 2.77134 2.80272 2.81433 2.81810 2.85902 Alpha virt. eigenvalues -- 2.86503 2.88001 2.90424 2.93643 2.99565 Alpha virt. eigenvalues -- 2.99590 3.00313 3.03731 3.03899 3.04690 Alpha virt. eigenvalues -- 3.05235 3.08618 3.12647 3.17445 3.18397 Alpha virt. eigenvalues -- 3.18647 3.20063 3.23559 3.24256 3.25833 Alpha virt. eigenvalues -- 3.27129 3.29877 3.31406 3.31693 3.33654 Alpha virt. eigenvalues -- 3.34934 3.36230 3.36915 3.37706 3.38772 Alpha virt. eigenvalues -- 3.40775 3.42074 3.43947 3.44830 3.46324 Alpha virt. eigenvalues -- 3.48302 3.49144 3.49829 3.52028 3.52259 Alpha virt. eigenvalues -- 3.53402 3.53740 3.54629 3.55579 3.56761 Alpha virt. eigenvalues -- 3.57837 3.59004 3.59608 3.60688 3.61099 Alpha virt. eigenvalues -- 3.62874 3.64139 3.65530 3.66551 3.67052 Alpha virt. eigenvalues -- 3.68815 3.70124 3.71458 3.71905 3.72752 Alpha virt. eigenvalues -- 3.73462 3.74538 3.76135 3.76869 3.77254 Alpha virt. eigenvalues -- 3.77953 3.79615 3.80395 3.81529 3.82369 Alpha virt. eigenvalues -- 3.83632 3.84185 3.84987 3.85466 3.88566 Alpha virt. eigenvalues -- 3.89990 3.90359 3.92066 3.92958 3.93643 Alpha virt. eigenvalues -- 3.95685 3.96455 3.97006 3.99956 4.00183 Alpha virt. eigenvalues -- 4.01366 4.02224 4.03782 4.04959 4.05687 Alpha virt. eigenvalues -- 4.07411 4.08336 4.09418 4.10826 4.11557 Alpha virt. eigenvalues -- 4.12084 4.13130 4.14618 4.15710 4.17185 Alpha virt. eigenvalues -- 4.17757 4.19605 4.22175 4.24179 4.24720 Alpha virt. eigenvalues -- 4.26022 4.26831 4.27914 4.30553 4.31711 Alpha virt. eigenvalues -- 4.33503 4.34952 4.36809 4.38068 4.39477 Alpha virt. eigenvalues -- 4.39952 4.40831 4.42280 4.43374 4.44305 Alpha virt. eigenvalues -- 4.45694 4.47709 4.48915 4.50875 4.52143 Alpha virt. eigenvalues -- 4.52802 4.53588 4.55118 4.55995 4.56397 Alpha virt. eigenvalues -- 4.59178 4.61497 4.62026 4.62191 4.62800 Alpha virt. eigenvalues -- 4.63935 4.65623 4.68681 4.70828 4.71061 Alpha virt. eigenvalues -- 4.72176 4.72849 4.74503 4.76184 4.77605 Alpha virt. eigenvalues -- 4.78793 4.80795 4.82763 4.85560 4.85862 Alpha virt. eigenvalues -- 4.86611 4.89324 4.90658 4.90925 4.93161 Alpha virt. eigenvalues -- 4.94952 4.95257 4.96945 4.99443 5.01025 Alpha virt. eigenvalues -- 5.02771 5.03628 5.04591 5.05631 5.07107 Alpha virt. eigenvalues -- 5.07316 5.09167 5.10921 5.11781 5.14333 Alpha virt. eigenvalues -- 5.14992 5.16086 5.17403 5.17805 5.19925 Alpha virt. eigenvalues -- 5.22158 5.23186 5.24238 5.26318 5.27966 Alpha virt. eigenvalues -- 5.29056 5.31036 5.32070 5.34423 5.35999 Alpha virt. eigenvalues -- 5.38089 5.39089 5.39772 5.41402 5.42921 Alpha virt. eigenvalues -- 5.44189 5.46686 5.47678 5.49639 5.53025 Alpha virt. eigenvalues -- 5.54950 5.55622 5.56232 5.58297 5.61689 Alpha virt. eigenvalues -- 5.64158 5.64979 5.66658 5.72461 5.75110 Alpha virt. eigenvalues -- 5.77633 5.81239 5.81942 5.85314 5.86192 Alpha virt. eigenvalues -- 5.87975 5.90669 5.91768 5.93388 5.94881 Alpha virt. eigenvalues -- 5.96812 5.97917 5.98657 6.02863 6.06042 Alpha virt. eigenvalues -- 6.08200 6.13154 6.17161 6.18753 6.21089 Alpha virt. eigenvalues -- 6.22932 6.29880 6.37344 6.37562 6.43748 Alpha virt. eigenvalues -- 6.44775 6.47866 6.55157 6.56601 6.57871 Alpha virt. eigenvalues -- 6.59431 6.60100 6.62328 6.65335 6.66720 Alpha virt. eigenvalues -- 6.69253 6.70558 6.74616 6.76009 6.77108 Alpha virt. eigenvalues -- 6.80032 6.84527 6.89020 6.92137 7.03783 Alpha virt. eigenvalues -- 7.05389 7.09794 7.13260 7.14768 7.19401 Alpha virt. eigenvalues -- 7.22180 7.23735 7.29767 7.36654 7.41762 Alpha virt. eigenvalues -- 7.52647 7.64471 7.74328 7.90453 7.94124 Alpha virt. eigenvalues -- 8.23272 8.30619 12.94862 14.24919 16.45349 Alpha virt. eigenvalues -- 17.07159 17.37960 17.51591 17.90048 18.19804 Alpha virt. eigenvalues -- 19.18207 Beta occ. eigenvalues -- -19.36568 -19.30864 -19.25794 -10.35978 -10.35817 Beta occ. eigenvalues -- -10.30880 -10.30082 -10.28819 -10.28058 -1.26521 Beta occ. eigenvalues -- -1.12919 -0.96302 -0.90973 -0.86077 -0.80101 Beta occ. eigenvalues -- -0.77385 -0.71725 -0.67080 -0.60603 -0.59943 Beta occ. eigenvalues -- -0.58471 -0.56789 -0.54389 -0.53635 -0.52898 Beta occ. eigenvalues -- -0.49608 -0.47635 -0.47312 -0.46443 -0.45545 Beta occ. eigenvalues -- -0.44479 -0.43751 -0.43110 -0.41035 -0.36912 Beta occ. eigenvalues -- -0.35193 Beta virt. eigenvalues -- -0.03646 0.02634 0.03314 0.03765 0.03866 Beta virt. eigenvalues -- 0.05136 0.05432 0.05657 0.05709 0.06269 Beta virt. eigenvalues -- 0.07750 0.07911 0.08142 0.08829 0.09857 Beta virt. eigenvalues -- 0.10560 0.10941 0.11289 0.11632 0.12015 Beta virt. eigenvalues -- 0.12276 0.12879 0.13202 0.13481 0.13576 Beta virt. eigenvalues -- 0.13949 0.14369 0.14924 0.15452 0.15930 Beta virt. eigenvalues -- 0.16202 0.17047 0.17645 0.18065 0.18680 Beta virt. eigenvalues -- 0.19298 0.19689 0.20033 0.20486 0.20916 Beta virt. eigenvalues -- 0.21414 0.21922 0.22815 0.23253 0.23319 Beta virt. eigenvalues -- 0.23590 0.23667 0.24127 0.24685 0.25522 Beta virt. eigenvalues -- 0.25764 0.25862 0.26381 0.27795 0.28070 Beta virt. eigenvalues -- 0.28285 0.28756 0.29246 0.29654 0.29949 Beta virt. eigenvalues -- 0.30592 0.30970 0.31243 0.31468 0.32893 Beta virt. eigenvalues -- 0.32960 0.33247 0.34276 0.34446 0.34537 Beta virt. eigenvalues -- 0.35490 0.35985 0.36366 0.36461 0.36818 Beta virt. eigenvalues -- 0.37008 0.37356 0.38068 0.38581 0.38732 Beta virt. eigenvalues -- 0.38855 0.39487 0.40181 0.40588 0.40938 Beta virt. eigenvalues -- 0.41171 0.41298 0.41678 0.42631 0.42767 Beta virt. eigenvalues -- 0.43367 0.43445 0.44173 0.44548 0.44967 Beta virt. eigenvalues -- 0.45370 0.45664 0.46353 0.47183 0.48359 Beta virt. eigenvalues -- 0.48374 0.48687 0.49263 0.49643 0.50603 Beta virt. eigenvalues -- 0.51006 0.51554 0.51687 0.52283 0.52800 Beta virt. eigenvalues -- 0.53413 0.53714 0.54036 0.54967 0.55092 Beta virt. eigenvalues -- 0.55853 0.56109 0.56362 0.57761 0.58045 Beta virt. eigenvalues -- 0.58721 0.59309 0.59767 0.60314 0.61156 Beta virt. eigenvalues -- 0.61216 0.61905 0.62608 0.63050 0.63779 Beta virt. eigenvalues -- 0.64232 0.65135 0.65510 0.66375 0.67084 Beta virt. eigenvalues -- 0.67929 0.68465 0.69395 0.69973 0.70273 Beta virt. eigenvalues -- 0.70466 0.72717 0.72845 0.73063 0.73560 Beta virt. eigenvalues -- 0.74296 0.74410 0.74981 0.75551 0.76598 Beta virt. eigenvalues -- 0.77058 0.78144 0.78197 0.78650 0.78912 Beta virt. eigenvalues -- 0.80547 0.80789 0.81530 0.81641 0.82539 Beta virt. eigenvalues -- 0.82800 0.83039 0.83920 0.84304 0.84951 Beta virt. eigenvalues -- 0.85300 0.85703 0.86496 0.86907 0.87076 Beta virt. eigenvalues -- 0.88255 0.88658 0.89478 0.89900 0.90804 Beta virt. eigenvalues -- 0.91400 0.91767 0.92493 0.92905 0.93309 Beta virt. eigenvalues -- 0.93631 0.95200 0.95470 0.96031 0.96345 Beta virt. eigenvalues -- 0.96651 0.97516 0.98546 0.99223 0.99676 Beta virt. eigenvalues -- 0.99921 1.00966 1.01919 1.02351 1.02855 Beta virt. eigenvalues -- 1.03706 1.04401 1.05288 1.05770 1.06372 Beta virt. eigenvalues -- 1.06860 1.07033 1.07744 1.08097 1.08955 Beta virt. eigenvalues -- 1.09028 1.09460 1.09984 1.10814 1.11315 Beta virt. eigenvalues -- 1.11926 1.12512 1.13872 1.14438 1.15142 Beta virt. eigenvalues -- 1.15354 1.15755 1.17153 1.17874 1.18303 Beta virt. eigenvalues -- 1.18774 1.19540 1.20499 1.20913 1.21838 Beta virt. eigenvalues -- 1.22887 1.23101 1.23688 1.25230 1.25734 Beta virt. eigenvalues -- 1.26508 1.26895 1.28136 1.28398 1.29585 Beta virt. eigenvalues -- 1.30001 1.30315 1.31405 1.32491 1.33408 Beta virt. eigenvalues -- 1.33903 1.34421 1.35533 1.36761 1.36937 Beta virt. eigenvalues -- 1.37353 1.39165 1.39346 1.39878 1.41037 Beta virt. eigenvalues -- 1.41249 1.42670 1.43248 1.43636 1.43954 Beta virt. eigenvalues -- 1.45449 1.45809 1.46162 1.46654 1.47939 Beta virt. eigenvalues -- 1.48627 1.49205 1.50243 1.51207 1.51564 Beta virt. eigenvalues -- 1.52081 1.52870 1.53828 1.54497 1.55333 Beta virt. eigenvalues -- 1.55819 1.56027 1.56596 1.57590 1.58156 Beta virt. eigenvalues -- 1.58498 1.59305 1.60017 1.60507 1.62014 Beta virt. eigenvalues -- 1.62399 1.62719 1.63147 1.63451 1.64614 Beta virt. eigenvalues -- 1.65185 1.65696 1.66870 1.67214 1.67730 Beta virt. eigenvalues -- 1.68160 1.68923 1.69229 1.69522 1.70207 Beta virt. eigenvalues -- 1.71628 1.72777 1.72859 1.73808 1.74378 Beta virt. eigenvalues -- 1.75287 1.75842 1.76288 1.77448 1.77682 Beta virt. eigenvalues -- 1.78756 1.79542 1.79923 1.80450 1.81893 Beta virt. eigenvalues -- 1.83601 1.84259 1.84831 1.85533 1.85902 Beta virt. eigenvalues -- 1.87411 1.88067 1.88312 1.88849 1.90325 Beta virt. eigenvalues -- 1.91098 1.92026 1.93442 1.93642 1.94480 Beta virt. eigenvalues -- 1.95898 1.97676 1.97957 1.98457 1.99239 Beta virt. eigenvalues -- 2.00474 2.01031 2.01723 2.02837 2.03390 Beta virt. eigenvalues -- 2.03872 2.04660 2.06111 2.07309 2.07881 Beta virt. eigenvalues -- 2.08398 2.09564 2.10506 2.11678 2.11865 Beta virt. eigenvalues -- 2.13074 2.13876 2.14750 2.15213 2.16310 Beta virt. eigenvalues -- 2.17533 2.17631 2.18289 2.19703 2.19787 Beta virt. eigenvalues -- 2.21155 2.22730 2.23655 2.24477 2.26114 Beta virt. eigenvalues -- 2.26243 2.28059 2.28875 2.29969 2.31332 Beta virt. eigenvalues -- 2.31963 2.32791 2.33842 2.35100 2.36483 Beta virt. eigenvalues -- 2.37416 2.39321 2.40132 2.40856 2.41754 Beta virt. eigenvalues -- 2.42534 2.43674 2.44920 2.48035 2.50388 Beta virt. eigenvalues -- 2.52503 2.54450 2.54812 2.56584 2.60056 Beta virt. eigenvalues -- 2.61120 2.61672 2.62947 2.64666 2.66503 Beta virt. eigenvalues -- 2.69937 2.70724 2.71255 2.73292 2.73993 Beta virt. eigenvalues -- 2.76602 2.77333 2.80583 2.81936 2.82097 Beta virt. eigenvalues -- 2.85964 2.86624 2.88072 2.90540 2.93795 Beta virt. eigenvalues -- 2.99611 2.99895 3.00406 3.03988 3.04224 Beta virt. eigenvalues -- 3.04794 3.05432 3.08714 3.12736 3.17693 Beta virt. eigenvalues -- 3.18474 3.20167 3.20607 3.23670 3.24561 Beta virt. eigenvalues -- 3.25991 3.27216 3.29928 3.31639 3.31973 Beta virt. eigenvalues -- 3.33678 3.35054 3.36300 3.36978 3.37832 Beta virt. eigenvalues -- 3.38811 3.40914 3.42121 3.43961 3.44883 Beta virt. eigenvalues -- 3.46360 3.48398 3.49174 3.49850 3.52075 Beta virt. eigenvalues -- 3.52300 3.53443 3.53764 3.54659 3.55597 Beta virt. eigenvalues -- 3.56785 3.57843 3.59084 3.59732 3.60696 Beta virt. eigenvalues -- 3.61132 3.62898 3.64207 3.65582 3.66574 Beta virt. eigenvalues -- 3.67080 3.68832 3.70170 3.71480 3.71921 Beta virt. eigenvalues -- 3.72795 3.73494 3.74560 3.76151 3.76929 Beta virt. eigenvalues -- 3.77316 3.77985 3.79675 3.80400 3.81585 Beta virt. eigenvalues -- 3.82448 3.83674 3.84211 3.85029 3.85506 Beta virt. eigenvalues -- 3.88628 3.90019 3.90398 3.92087 3.92999 Beta virt. eigenvalues -- 3.93706 3.95889 3.96641 3.97020 3.99987 Beta virt. eigenvalues -- 4.00217 4.01469 4.02278 4.03837 4.05055 Beta virt. eigenvalues -- 4.05836 4.07469 4.08428 4.09436 4.11307 Beta virt. eigenvalues -- 4.11737 4.12119 4.13788 4.14740 4.15794 Beta virt. eigenvalues -- 4.17235 4.17959 4.20378 4.22379 4.24284 Beta virt. eigenvalues -- 4.24782 4.26099 4.26944 4.28094 4.30661 Beta virt. eigenvalues -- 4.32041 4.33602 4.35438 4.37348 4.38909 Beta virt. eigenvalues -- 4.39521 4.40235 4.41577 4.42684 4.43495 Beta virt. eigenvalues -- 4.44368 4.45888 4.48020 4.49005 4.51235 Beta virt. eigenvalues -- 4.52471 4.53171 4.53674 4.55161 4.56211 Beta virt. eigenvalues -- 4.57146 4.59480 4.61615 4.62153 4.62522 Beta virt. eigenvalues -- 4.62828 4.64110 4.65941 4.68716 4.71086 Beta virt. eigenvalues -- 4.71135 4.72219 4.72926 4.74567 4.76223 Beta virt. eigenvalues -- 4.77644 4.78832 4.80832 4.82842 4.85587 Beta virt. eigenvalues -- 4.85937 4.86671 4.89373 4.90781 4.90998 Beta virt. eigenvalues -- 4.93219 4.95132 4.95344 4.97047 4.99555 Beta virt. eigenvalues -- 5.01078 5.02809 5.03681 5.04631 5.05678 Beta virt. eigenvalues -- 5.07129 5.07347 5.09266 5.10938 5.11810 Beta virt. eigenvalues -- 5.14351 5.15094 5.16093 5.17474 5.17814 Beta virt. eigenvalues -- 5.19975 5.22191 5.23235 5.24306 5.26334 Beta virt. eigenvalues -- 5.28012 5.29077 5.31104 5.32094 5.34443 Beta virt. eigenvalues -- 5.36018 5.38101 5.39101 5.39809 5.41430 Beta virt. eigenvalues -- 5.42963 5.44226 5.46724 5.47734 5.49650 Beta virt. eigenvalues -- 5.53151 5.54961 5.55768 5.56299 5.58327 Beta virt. eigenvalues -- 5.61745 5.64628 5.64998 5.66839 5.72611 Beta virt. eigenvalues -- 5.75141 5.77904 5.81652 5.82295 5.85606 Beta virt. eigenvalues -- 5.86238 5.88169 5.90797 5.91814 5.93510 Beta virt. eigenvalues -- 5.95092 5.97971 5.98910 5.99594 6.02904 Beta virt. eigenvalues -- 6.06089 6.08313 6.13406 6.21236 6.21903 Beta virt. eigenvalues -- 6.23237 6.24620 6.30467 6.37629 6.39702 Beta virt. eigenvalues -- 6.45735 6.46372 6.47934 6.56219 6.57616 Beta virt. eigenvalues -- 6.58439 6.60159 6.60959 6.62377 6.66727 Beta virt. eigenvalues -- 6.67354 6.69471 6.74763 6.76563 6.77346 Beta virt. eigenvalues -- 6.80014 6.80745 6.86389 6.93800 6.94275 Beta virt. eigenvalues -- 7.03809 7.05425 7.13586 7.14699 7.15346 Beta virt. eigenvalues -- 7.20329 7.23640 7.25191 7.31144 7.36862 Beta virt. eigenvalues -- 7.44763 7.52666 7.64475 7.75370 7.91642 Beta virt. eigenvalues -- 7.94125 8.24257 8.30621 12.97908 14.26332 Beta virt. eigenvalues -- 16.45350 17.07151 17.37964 17.51586 17.90047 Beta virt. eigenvalues -- 18.19795 19.18205 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.385126 0.471737 0.014296 0.001916 -0.055726 -0.041376 2 C 0.471737 7.001888 0.430970 0.420452 -0.661968 0.043270 3 H 0.014296 0.430970 0.365519 -0.007699 -0.103017 0.021847 4 H 0.001916 0.420452 -0.007699 0.390633 -0.021318 -0.008395 5 C -0.055726 -0.661968 -0.103017 -0.021318 6.174595 -0.501729 6 C -0.041376 0.043270 0.021847 -0.008395 -0.501729 6.575120 7 H -0.001925 0.012024 -0.004546 0.002522 0.009907 0.275944 8 H -0.031834 -0.122143 -0.008898 -0.007209 -0.047139 0.422470 9 C 0.008483 -0.028022 0.000953 0.001377 0.028755 -0.054094 10 H 0.002978 0.011327 0.000975 -0.000750 -0.083462 0.001694 11 H 0.000115 -0.007120 0.001719 -0.001118 0.014421 -0.018466 12 C -0.001045 -0.021609 0.002114 -0.000231 -0.070757 -0.022365 13 H -0.000297 0.000303 0.000601 0.000059 -0.005712 -0.020985 14 H 0.000278 -0.002108 -0.000527 -0.000071 -0.003876 -0.007247 15 C 0.003084 -0.061477 -0.013695 -0.016977 -0.144955 -0.100542 16 H -0.001951 -0.033109 -0.001654 -0.001171 0.021011 -0.003034 17 H 0.001362 0.012834 -0.001145 0.000413 -0.046609 -0.060308 18 H -0.002774 -0.021107 -0.000334 -0.010873 -0.075470 0.018816 19 O 0.017153 0.006015 0.006512 0.003853 -0.728979 0.313470 20 H -0.006150 -0.050650 -0.002890 -0.000870 0.106646 -0.047606 21 O 0.000022 0.001201 -0.000009 0.000036 -0.001323 -0.012859 22 O 0.000018 0.000163 0.000002 0.000007 0.002358 0.013635 7 8 9 10 11 12 1 H -0.001925 -0.031834 0.008483 0.002978 0.000115 -0.001045 2 C 0.012024 -0.122143 -0.028022 0.011327 -0.007120 -0.021609 3 H -0.004546 -0.008898 0.000953 0.000975 0.001719 0.002114 4 H 0.002522 -0.007209 0.001377 -0.000750 -0.001118 -0.000231 5 C 0.009907 -0.047139 0.028755 -0.083462 0.014421 -0.070757 6 C 0.275944 0.422470 -0.054094 0.001694 -0.018466 -0.022365 7 H 0.584066 -0.040050 -0.030026 0.017816 -0.054493 -0.057718 8 H -0.040050 0.588411 -0.110323 -0.031385 0.014254 -0.016062 9 C -0.030026 -0.110323 5.929993 0.404132 0.397766 -0.222565 10 H 0.017816 -0.031385 0.404132 0.629765 -0.074220 -0.089243 11 H -0.054493 0.014254 0.397766 -0.074220 0.677154 -0.077827 12 C -0.057718 -0.016062 -0.222565 -0.089243 -0.077827 6.317962 13 H -0.022009 0.010185 -0.011157 -0.076175 0.049820 0.383824 14 H 0.014059 -0.017356 -0.029314 0.051262 -0.073141 0.315900 15 C -0.013715 0.028850 -0.019098 0.000614 -0.029413 -0.012005 16 H -0.012872 0.005870 -0.002246 -0.001011 -0.004111 0.003052 17 H 0.003945 -0.002792 0.005926 -0.005515 -0.024528 -0.000191 18 H 0.001624 0.004804 0.002509 -0.000595 0.008448 -0.000564 19 O 0.003126 -0.017788 -0.017982 0.035485 0.002183 0.015155 20 H -0.004020 0.017268 0.003777 -0.024728 -0.006693 -0.001231 21 O 0.003648 0.004150 -0.068374 -0.021729 -0.015799 0.085662 22 O 0.002230 0.001637 -0.033476 -0.001787 -0.000966 -0.114589 13 14 15 16 17 18 1 H -0.000297 0.000278 0.003084 -0.001951 0.001362 -0.002774 2 C 0.000303 -0.002108 -0.061477 -0.033109 0.012834 -0.021107 3 H 0.000601 -0.000527 -0.013695 -0.001654 -0.001145 -0.000334 4 H 0.000059 -0.000071 -0.016977 -0.001171 0.000413 -0.010873 5 C -0.005712 -0.003876 -0.144955 0.021011 -0.046609 -0.075470 6 C -0.020985 -0.007247 -0.100542 -0.003034 -0.060308 0.018816 7 H -0.022009 0.014059 -0.013715 -0.012872 0.003945 0.001624 8 H 0.010185 -0.017356 0.028850 0.005870 -0.002792 0.004804 9 C -0.011157 -0.029314 -0.019098 -0.002246 0.005926 0.002509 10 H -0.076175 0.051262 0.000614 -0.001011 -0.005515 -0.000595 11 H 0.049820 -0.073141 -0.029413 -0.004111 -0.024528 0.008448 12 C 0.383824 0.315900 -0.012005 0.003052 -0.000191 -0.000564 13 H 0.686012 -0.241615 -0.006770 -0.000269 -0.001469 -0.000174 14 H -0.241615 0.693160 0.009382 0.000702 0.001289 0.000110 15 C -0.006770 0.009382 6.404303 0.391519 0.396557 0.461470 16 H -0.000269 0.000702 0.391519 0.356560 0.003845 -0.008216 17 H -0.001469 0.001289 0.396557 0.003845 0.390532 -0.013611 18 H -0.000174 0.000110 0.461470 -0.008216 -0.013611 0.438714 19 O 0.000030 0.001280 0.049092 -0.000486 0.004177 -0.008037 20 H -0.000664 -0.000273 0.019815 -0.002177 0.020552 -0.000236 21 O 0.009111 0.015611 0.001154 -0.000119 0.000807 -0.000004 22 O 0.034126 0.031498 -0.000292 0.000010 -0.000013 0.000002 19 20 21 22 1 H 0.017153 -0.006150 0.000022 0.000018 2 C 0.006015 -0.050650 0.001201 0.000163 3 H 0.006512 -0.002890 -0.000009 0.000002 4 H 0.003853 -0.000870 0.000036 0.000007 5 C -0.728979 0.106646 -0.001323 0.002358 6 C 0.313470 -0.047606 -0.012859 0.013635 7 H 0.003126 -0.004020 0.003648 0.002230 8 H -0.017788 0.017268 0.004150 0.001637 9 C -0.017982 0.003777 -0.068374 -0.033476 10 H 0.035485 -0.024728 -0.021729 -0.001787 11 H 0.002183 -0.006693 -0.015799 -0.000966 12 C 0.015155 -0.001231 0.085662 -0.114589 13 H 0.000030 -0.000664 0.009111 0.034126 14 H 0.001280 -0.000273 0.015611 0.031498 15 C 0.049092 0.019815 0.001154 -0.000292 16 H -0.000486 -0.002177 -0.000119 0.000010 17 H 0.004177 0.020552 0.000807 -0.000013 18 H -0.008037 -0.000236 -0.000004 0.000002 19 O 9.113128 0.100646 -0.001218 -0.000288 20 H 0.100646 0.722071 0.000200 0.000151 21 O -0.001218 0.000200 8.389825 -0.227044 22 O -0.000288 0.000151 -0.227044 8.671323 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000173 0.000017 -0.000145 -0.000226 0.000491 -0.000272 2 C 0.000017 0.003049 0.000237 0.000755 -0.003545 0.000766 3 H -0.000145 0.000237 -0.000124 0.000162 0.000805 -0.000465 4 H -0.000226 0.000755 0.000162 0.000384 0.001590 -0.000774 5 C 0.000491 -0.003545 0.000805 0.001590 0.003214 -0.001940 6 C -0.000272 0.000766 -0.000465 -0.000774 -0.001940 0.011936 7 H -0.000096 -0.000182 0.000260 0.000223 0.004780 0.002197 8 H -0.000048 0.000330 -0.000205 -0.000376 -0.013567 0.002344 9 C -0.000002 -0.000300 0.000002 -0.000126 0.006415 -0.011925 10 H -0.000059 0.000161 0.000064 -0.000089 -0.002400 0.001558 11 H 0.000081 0.000072 -0.000109 0.000045 -0.004572 0.003295 12 C 0.000013 -0.000209 -0.000055 -0.000065 0.004951 -0.002110 13 H 0.000049 -0.000143 -0.000058 -0.000024 -0.000810 0.000332 14 H -0.000041 -0.000027 0.000065 0.000018 0.001001 -0.004669 15 C 0.000035 -0.000784 -0.000176 -0.000671 0.000779 -0.000342 16 H -0.000018 -0.000153 -0.000064 -0.000071 0.001939 -0.000792 17 H -0.000065 0.000437 0.000086 0.000255 0.004811 0.000805 18 H 0.000124 -0.000447 -0.000214 -0.000746 -0.006379 0.000662 19 O -0.000055 -0.000019 -0.000094 -0.000366 0.001851 -0.000329 20 H 0.000015 -0.000007 0.000005 0.000072 0.000227 -0.000428 21 O 0.000016 0.000006 0.000012 -0.000002 0.000223 -0.000786 22 O -0.000006 -0.000027 -0.000004 -0.000001 -0.000344 0.000750 7 8 9 10 11 12 1 H -0.000096 -0.000048 -0.000002 -0.000059 0.000081 0.000013 2 C -0.000182 0.000330 -0.000300 0.000161 0.000072 -0.000209 3 H 0.000260 -0.000205 0.000002 0.000064 -0.000109 -0.000055 4 H 0.000223 -0.000376 -0.000126 -0.000089 0.000045 -0.000065 5 C 0.004780 -0.013567 0.006415 -0.002400 -0.004572 0.004951 6 C 0.002197 0.002344 -0.011925 0.001558 0.003295 -0.002110 7 H 0.000176 -0.007207 0.001312 -0.005773 0.004622 0.003600 8 H -0.007207 0.019288 -0.002435 0.007155 -0.003371 -0.002337 9 C 0.001312 -0.002435 0.042884 -0.000016 -0.003504 -0.020017 10 H -0.005773 0.007155 -0.000016 -0.004682 0.007362 -0.005806 11 H 0.004622 -0.003371 -0.003504 0.007362 -0.005644 -0.003624 12 C 0.003600 -0.002337 -0.020017 -0.005806 -0.003624 0.000836 13 H 0.003298 -0.005277 -0.014930 0.004302 -0.004468 0.010112 14 H -0.005111 0.003119 -0.006876 -0.003020 0.006936 0.006306 15 C -0.002333 0.001945 0.001263 -0.000537 0.001851 -0.000020 16 H -0.000065 0.000158 0.000115 -0.000059 0.000146 -0.000113 17 H 0.001036 -0.000815 -0.001631 -0.001150 -0.000934 -0.000878 18 H 0.000118 0.000259 0.000555 0.000428 -0.000038 0.000002 19 O -0.000485 0.001021 -0.000575 -0.000120 0.000864 -0.000333 20 H 0.000020 0.000190 0.000171 0.000115 -0.000153 -0.000136 21 O -0.000090 0.000071 0.025182 0.003160 0.000605 -0.014719 22 O -0.000059 0.000015 -0.011943 0.000178 0.000914 0.002253 13 14 15 16 17 18 1 H 0.000049 -0.000041 0.000035 -0.000018 -0.000065 0.000124 2 C -0.000143 -0.000027 -0.000784 -0.000153 0.000437 -0.000447 3 H -0.000058 0.000065 -0.000176 -0.000064 0.000086 -0.000214 4 H -0.000024 0.000018 -0.000671 -0.000071 0.000255 -0.000746 5 C -0.000810 0.001001 0.000779 0.001939 0.004811 -0.006379 6 C 0.000332 -0.004669 -0.000342 -0.000792 0.000805 0.000662 7 H 0.003298 -0.005111 -0.002333 -0.000065 0.001036 0.000118 8 H -0.005277 0.003119 0.001945 0.000158 -0.000815 0.000259 9 C -0.014930 -0.006876 0.001263 0.000115 -0.001631 0.000555 10 H 0.004302 -0.003020 -0.000537 -0.000059 -0.001150 0.000428 11 H -0.004468 0.006936 0.001851 0.000146 -0.000934 -0.000038 12 C 0.010112 0.006306 -0.000020 -0.000113 -0.000878 0.000002 13 H 0.037441 -0.016794 0.000502 0.000015 -0.000064 0.000060 14 H -0.016794 0.032529 -0.000577 -0.000020 0.000123 -0.000081 15 C 0.000502 -0.000577 0.001278 -0.000904 -0.004487 0.003651 16 H 0.000015 -0.000020 -0.000904 -0.000379 0.000664 -0.000217 17 H -0.000064 0.000123 -0.004487 0.000664 0.006763 -0.004631 18 H 0.000060 -0.000081 0.003651 -0.000217 -0.004631 0.006359 19 O 0.000182 -0.000131 -0.000471 -0.000253 -0.000508 0.000804 20 H -0.000071 0.000042 0.000059 0.000049 0.000115 -0.000297 21 O -0.012564 -0.011326 -0.000052 0.000015 0.000085 -0.000012 22 O 0.008802 0.007550 -0.000042 -0.000004 -0.000009 0.000000 19 20 21 22 1 H -0.000055 0.000015 0.000016 -0.000006 2 C -0.000019 -0.000007 0.000006 -0.000027 3 H -0.000094 0.000005 0.000012 -0.000004 4 H -0.000366 0.000072 -0.000002 -0.000001 5 C 0.001851 0.000227 0.000223 -0.000344 6 C -0.000329 -0.000428 -0.000786 0.000750 7 H -0.000485 0.000020 -0.000090 -0.000059 8 H 0.001021 0.000190 0.000071 0.000015 9 C -0.000575 0.000171 0.025182 -0.011943 10 H -0.000120 0.000115 0.003160 0.000178 11 H 0.000864 -0.000153 0.000605 0.000914 12 C -0.000333 -0.000136 -0.014719 0.002253 13 H 0.000182 -0.000071 -0.012564 0.008802 14 H -0.000131 0.000042 -0.011326 0.007550 15 C -0.000471 0.000059 -0.000052 -0.000042 16 H -0.000253 0.000049 0.000015 -0.000004 17 H -0.000508 0.000115 0.000085 -0.000009 18 H 0.000804 -0.000297 -0.000012 0.000000 19 O -0.000981 -0.000039 0.000034 0.000010 20 H -0.000039 0.000101 -0.000065 0.000016 21 O 0.000034 -0.000065 0.442690 -0.155335 22 O 0.000010 0.000016 -0.155335 0.869137 Mulliken charges and spin densities: 1 2 1 H 0.236511 -0.000021 2 C -1.402870 -0.000015 3 H 0.298907 -0.000015 4 H 0.255414 -0.000035 5 C 2.194348 -0.000482 6 C -0.787262 -0.000187 7 H 0.310463 0.000238 8 H 0.355079 0.000258 9 C -0.156994 0.003617 10 H 0.254553 0.000774 11 H 0.222017 0.000378 12 C -0.415669 -0.022349 13 H 0.213226 0.009892 14 H 0.240996 0.009017 15 C -1.346900 -0.000033 16 H 0.289856 -0.000009 17 H 0.313944 0.000008 18 H 0.205497 -0.000042 19 O -0.896526 0.000007 20 H 0.157063 0.000000 21 O -0.162950 0.277148 22 O -0.378705 0.721852 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.612039 -0.000085 5 C 2.194348 -0.000482 6 C -0.121720 0.000310 9 C 0.319577 0.004768 12 C 0.038554 -0.003440 15 C -0.537603 -0.000077 19 O -0.739462 0.000007 21 O -0.162950 0.277148 22 O -0.378705 0.721852 Electronic spatial extent (au): = 2030.2284 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3948 Y= -0.1176 Z= -1.4572 Tot= 2.8057 Quadrupole moment (field-independent basis, Debye-Ang): XX= -74.7362 YY= -53.9700 ZZ= -56.5860 XY= -2.4094 XZ= 3.3725 YZ= 1.0331 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.9721 YY= 7.7940 ZZ= 5.1780 XY= -2.4094 XZ= 3.3725 YZ= 1.0331 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -54.2461 YYY= 4.8905 ZZZ= 0.5962 XYY= 2.7461 XXY= -4.3832 XXZ= -9.5307 XZZ= 15.4135 YZZ= 2.4604 YYZ= 6.2069 XYZ= -2.0626 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2388.6550 YYYY= -271.5506 ZZZZ= -209.8407 XXXY= -14.4784 XXXZ= 10.0430 YYYX= -3.7815 YYYZ= 4.3583 ZZZX= 1.9608 ZZZY= 11.8911 XXYY= -390.5796 XXZZ= -387.6294 YYZZ= -73.9043 XXYZ= -5.1037 YYXZ= -8.3177 ZZXY= -2.2725 N-N= 4.718110750167D+02 E-N=-2.023289681229D+03 KE= 4.590180054262D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.00146 0.00052 0.00049 2 C(13) -0.00005 -0.05493 -0.01960 -0.01832 3 H(1) 0.00000 0.00144 0.00051 0.00048 4 H(1) -0.00001 -0.04772 -0.01703 -0.01592 5 C(13) -0.00015 -0.16304 -0.05818 -0.05438 6 C(13) -0.00074 -0.82638 -0.29487 -0.27565 7 H(1) 0.00009 0.38018 0.13566 0.12681 8 H(1) 0.00008 0.33664 0.12012 0.11229 9 C(13) -0.00103 -1.16337 -0.41512 -0.38806 10 H(1) -0.00008 -0.33944 -0.12112 -0.11322 11 H(1) -0.00007 -0.33336 -0.11895 -0.11120 12 C(13) -0.01028 -11.55682 -4.12376 -3.85494 13 H(1) 0.00466 20.83823 7.43560 6.95089 14 H(1) 0.00452 20.18728 7.20332 6.73375 15 C(13) 0.00001 0.00786 0.00280 0.00262 16 H(1) 0.00000 -0.00177 -0.00063 -0.00059 17 H(1) 0.00000 -0.00163 -0.00058 -0.00055 18 H(1) 0.00000 -0.01085 -0.00387 -0.00362 19 O(17) 0.00000 0.00090 0.00032 0.00030 20 H(1) 0.00000 -0.00032 -0.00012 -0.00011 21 O(17) 0.03914 -23.72370 -8.46520 -7.91337 22 O(17) 0.03794 -22.99857 -8.20646 -7.67150 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000749 -0.000329 -0.000420 2 Atom 0.000802 -0.000405 -0.000396 3 Atom 0.000726 -0.000351 -0.000375 4 Atom 0.000594 -0.000297 -0.000298 5 Atom 0.001239 -0.000637 -0.000602 6 Atom 0.002212 -0.001437 -0.000775 7 Atom 0.002307 -0.001156 -0.001151 8 Atom 0.002372 -0.000921 -0.001452 9 Atom 0.008097 -0.004927 -0.003169 10 Atom 0.007068 -0.004022 -0.003045 11 Atom 0.007020 -0.003421 -0.003598 12 Atom 0.013453 -0.002017 -0.011436 13 Atom 0.006311 0.002620 -0.008932 14 Atom 0.006119 -0.002580 -0.003539 15 Atom 0.001161 -0.000571 -0.000590 16 Atom 0.000987 -0.000569 -0.000418 17 Atom 0.001344 -0.000565 -0.000778 18 Atom 0.000733 -0.000351 -0.000382 19 Atom 0.001163 -0.000651 -0.000513 20 Atom 0.001383 -0.000740 -0.000643 21 Atom -0.795677 -0.635250 1.430927 22 Atom -1.539996 -1.198466 2.738463 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000348 -0.000077 -0.000019 2 Atom 0.000163 0.000039 0.000002 3 Atom 0.000256 0.000202 0.000040 4 Atom 0.000087 0.000006 -0.000002 5 Atom 0.000238 0.000110 -0.000025 6 Atom 0.000166 0.000061 -0.000234 7 Atom 0.000982 0.001051 0.000288 8 Atom 0.001430 -0.000284 -0.000100 9 Atom 0.000879 0.000227 -0.000481 10 Atom -0.001578 -0.003528 0.000397 11 Atom -0.003272 0.002517 -0.000727 12 Atom 0.010024 0.002846 0.002639 13 Atom 0.012056 -0.004071 -0.002847 14 Atom 0.008516 0.009655 0.006591 15 Atom -0.000323 0.000279 -0.000050 16 Atom -0.000217 0.000531 -0.000066 17 Atom -0.000785 0.000307 -0.000108 18 Atom -0.000239 0.000121 -0.000024 19 Atom -0.000075 -0.000468 0.000049 20 Atom -0.000439 -0.000626 0.000110 21 Atom 0.047858 0.004789 -0.604021 22 Atom 0.014797 -0.012507 -1.155476 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0004 -0.231 -0.083 -0.077 -0.2819 0.8650 -0.4150 1 H(1) Bbb -0.0004 -0.226 -0.081 -0.075 -0.0634 0.4148 0.9077 Bcc 0.0009 0.457 0.163 0.153 0.9573 0.2822 -0.0621 Baa -0.0004 -0.057 -0.020 -0.019 -0.1339 0.9868 0.0910 2 C(13) Bbb -0.0004 -0.053 -0.019 -0.018 -0.0195 -0.0945 0.9953 Bcc 0.0008 0.111 0.039 0.037 0.9908 0.1315 0.0319 Baa -0.0004 -0.222 -0.079 -0.074 -0.2693 0.6108 0.7446 3 H(1) Bbb -0.0004 -0.216 -0.077 -0.072 -0.0572 0.7617 -0.6454 Bcc 0.0008 0.437 0.156 0.146 0.9614 0.2164 0.1702 Baa -0.0003 -0.163 -0.058 -0.054 -0.0945 0.9625 0.2544 4 H(1) Bbb -0.0003 -0.159 -0.057 -0.053 0.0186 -0.2538 0.9671 Bcc 0.0006 0.322 0.115 0.107 0.9953 0.0961 0.0061 Baa -0.0007 -0.092 -0.033 -0.031 -0.1350 0.8878 0.4400 5 C(13) Bbb -0.0006 -0.079 -0.028 -0.026 0.0039 -0.4436 0.8962 Bcc 0.0013 0.171 0.061 0.057 0.9908 0.1227 0.0564 Baa -0.0015 -0.204 -0.073 -0.068 -0.0471 0.9518 0.3031 6 C(13) Bbb -0.0007 -0.094 -0.034 -0.031 -0.0026 -0.3036 0.9528 Bcc 0.0022 0.298 0.106 0.099 0.9989 0.0441 0.0168 Baa -0.0014 -0.774 -0.276 -0.258 -0.1726 -0.3323 0.9273 7 H(1) Bbb -0.0014 -0.753 -0.269 -0.251 -0.3160 0.9103 0.2674 Bcc 0.0029 1.527 0.545 0.509 0.9329 0.2468 0.2621 Baa -0.0015 -0.786 -0.281 -0.262 0.1620 -0.2458 0.9557 8 H(1) Bbb -0.0015 -0.776 -0.277 -0.259 -0.3168 0.9042 0.2863 Bcc 0.0029 1.562 0.557 0.521 0.9346 0.3491 -0.0686 Baa -0.0051 -0.686 -0.245 -0.229 -0.0685 0.9665 0.2474 9 C(13) Bbb -0.0030 -0.409 -0.146 -0.136 -0.0001 -0.2480 0.9688 Bcc 0.0082 1.095 0.391 0.365 0.9976 0.0664 0.0171 Baa -0.0043 -2.293 -0.818 -0.765 0.2680 0.8278 0.4929 10 H(1) Bbb -0.0041 -2.184 -0.779 -0.728 0.1814 -0.5458 0.8180 Bcc 0.0084 4.476 1.597 1.493 0.9462 -0.1298 -0.2964 Baa -0.0044 -2.327 -0.830 -0.776 0.2733 0.9618 0.0143 11 H(1) Bbb -0.0042 -2.222 -0.793 -0.741 -0.2070 0.0443 0.9773 Bcc 0.0085 4.549 1.623 1.517 0.9394 -0.2701 0.2112 Baa -0.0121 -1.627 -0.581 -0.543 -0.0143 -0.2392 0.9709 12 C(13) Bbb -0.0067 -0.900 -0.321 -0.300 -0.4588 0.8643 0.2062 Bcc 0.0188 2.528 0.902 0.843 0.8884 0.4425 0.1221 Baa -0.0100 -5.313 -1.896 -1.772 0.2736 -0.0447 0.9608 13 H(1) Bbb -0.0076 -4.069 -1.452 -1.357 -0.6045 0.7690 0.2079 Bcc 0.0176 9.382 3.348 3.129 0.7482 0.6377 -0.1834 Baa -0.0101 -5.368 -1.915 -1.791 -0.2842 -0.4310 0.8564 14 H(1) Bbb -0.0077 -4.098 -1.462 -1.367 -0.6073 0.7721 0.1870 Bcc 0.0177 9.466 3.378 3.158 0.7419 0.4670 0.4812 Baa -0.0006 -0.085 -0.030 -0.028 -0.1456 0.0438 0.9884 15 C(13) Bbb -0.0006 -0.084 -0.030 -0.028 0.1803 0.9835 -0.0171 Bcc 0.0013 0.169 0.060 0.057 0.9728 -0.1757 0.1511 Baa -0.0006 -0.322 -0.115 -0.108 0.3020 0.7390 -0.6022 16 H(1) Bbb -0.0006 -0.315 -0.112 -0.105 -0.1558 0.6615 0.7336 Bcc 0.0012 0.637 0.227 0.213 0.9405 -0.1277 0.3149 Baa -0.0008 -0.452 -0.161 -0.151 0.3472 0.9335 -0.0896 17 H(1) Bbb -0.0008 -0.438 -0.156 -0.146 -0.0933 0.1294 0.9872 Bcc 0.0017 0.890 0.318 0.297 0.9332 -0.3344 0.1320 Baa -0.0004 -0.214 -0.076 -0.071 0.2199 0.9609 -0.1684 18 H(1) Bbb -0.0004 -0.211 -0.075 -0.070 -0.0653 0.1867 0.9802 Bcc 0.0008 0.425 0.152 0.142 0.9733 -0.2046 0.1038 Baa -0.0007 0.049 0.017 0.016 -0.1116 0.8147 -0.5691 19 O(17) Bbb -0.0006 0.044 0.016 0.015 0.2307 0.5783 0.7825 Bcc 0.0013 -0.093 -0.033 -0.031 0.9666 -0.0440 -0.2524 Baa -0.0008 -0.447 -0.159 -0.149 0.3121 0.7535 0.5787 20 H(1) Bbb -0.0008 -0.432 -0.154 -0.144 0.0938 -0.6306 0.7704 Bcc 0.0016 0.878 0.313 0.293 0.9454 -0.1861 -0.2675 Baa -0.8448 61.126 21.811 20.389 0.6952 -0.6944 -0.1858 21 O(17) Bbb -0.7498 54.256 19.360 18.098 0.7188 0.6704 0.1841 Bcc 1.5946 -115.382 -41.171 -38.487 -0.0033 -0.2615 0.9652 Baa -1.5439 111.716 39.863 37.264 0.9437 -0.3201 -0.0836 22 O(17) Bbb -1.5087 109.167 38.954 36.414 0.3309 0.9103 0.2486 Bcc 3.0526 -220.883 -78.817 -73.679 -0.0035 -0.2623 0.9650 --------------------------------------------------------------------------------- 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 -0.000029437 -0.002469495 -0.001870382 2 6 -0.001430759 -0.001186253 0.000062911 3 1 -0.000320251 -0.001363449 0.002725088 4 1 -0.002946071 0.000778967 -0.000609200 5 6 -0.000241092 -0.001684691 0.004357099 6 6 0.000256826 -0.001067202 0.000141279 7 1 0.000212462 -0.001219422 0.002850997 8 1 0.000144624 -0.002547894 -0.001660551 9 6 0.000554937 0.000777531 -0.000236272 10 1 0.000120349 0.001348531 -0.002852909 11 1 0.000333459 0.002715392 0.001754738 12 6 -0.004378284 -0.003750555 0.000997296 13 1 0.000829405 -0.002303138 -0.001788151 14 1 0.000923666 -0.001133296 0.002625845 15 6 -0.000401407 0.001480845 0.000667938 16 1 0.000027769 -0.000122244 0.003259028 17 1 0.001573743 0.002541277 0.000015435 18 1 -0.002797738 0.001478698 -0.000105196 19 8 -0.005171516 -0.004247489 -0.006595506 20 1 0.004243010 0.007060075 -0.002394587 21 8 -0.010966104 0.012642276 -0.003381058 22 8 0.019462408 -0.007728462 0.002036159 ------------------------------------------------------------------- Cartesian Forces: Max 0.019462408 RMS 0.004038702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020983956 RMS 0.003141653 Search for a local minimum. Step number 1 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00286 0.00287 0.00350 0.00496 Eigenvalues --- 0.00843 0.01133 0.03190 0.03724 0.04285 Eigenvalues --- 0.04707 0.04885 0.05357 0.05400 0.05427 Eigenvalues --- 0.05560 0.05561 0.05667 0.05686 0.06796 Eigenvalues --- 0.08088 0.08775 0.11330 0.12000 0.12528 Eigenvalues --- 0.13535 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16127 0.16364 Eigenvalues --- 0.21905 0.21976 0.21991 0.25000 0.27705 Eigenvalues --- 0.28854 0.28856 0.29291 0.30330 0.33867 Eigenvalues --- 0.33990 0.34036 0.34116 0.34127 0.34175 Eigenvalues --- 0.34269 0.34319 0.34323 0.34333 0.34342 Eigenvalues --- 0.34373 0.36445 0.39281 0.54153 0.61191 RFO step: Lambda=-2.70779217D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02898302 RMS(Int)= 0.00007906 Iteration 2 RMS(Cart)= 0.00012149 RMS(Int)= 0.00000764 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000764 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06795 -0.00306 0.00000 -0.00886 -0.00886 2.05909 R2 2.06879 -0.00302 0.00000 -0.00875 -0.00875 2.06004 R3 2.06705 -0.00307 0.00000 -0.00887 -0.00887 2.05818 R4 2.89399 -0.00633 0.00000 -0.02140 -0.02140 2.87259 R5 2.92789 -0.00774 0.00000 -0.02766 -0.02766 2.90023 R6 2.90308 -0.00678 0.00000 -0.02327 -0.02327 2.87981 R7 2.72542 -0.00946 0.00000 -0.02392 -0.02392 2.70149 R8 2.07554 -0.00310 0.00000 -0.00908 -0.00908 2.06646 R9 2.07347 -0.00304 0.00000 -0.00887 -0.00887 2.06460 R10 2.90305 -0.00708 0.00000 -0.02430 -0.02430 2.87875 R11 2.07269 -0.00314 0.00000 -0.00915 -0.00915 2.06354 R12 2.07117 -0.00322 0.00000 -0.00935 -0.00935 2.06181 R13 2.87310 -0.00624 0.00000 -0.02038 -0.02038 2.85272 R14 2.06771 -0.00298 0.00000 -0.00861 -0.00861 2.05910 R15 2.06788 -0.00295 0.00000 -0.00852 -0.00852 2.05936 R16 2.76691 -0.00973 0.00000 -0.02650 -0.02650 2.74041 R17 2.07036 -0.00318 0.00000 -0.00923 -0.00923 2.06114 R18 2.07134 -0.00290 0.00000 -0.00842 -0.00842 2.06292 R19 2.06756 -0.00312 0.00000 -0.00902 -0.00902 2.05854 R20 1.82593 -0.00851 0.00000 -0.01564 -0.01564 1.81029 R21 2.50010 -0.02098 0.00000 -0.03414 -0.03414 2.46596 A1 1.89573 0.00045 0.00000 0.00223 0.00223 1.89796 A2 1.88736 0.00053 0.00000 0.00436 0.00436 1.89172 A3 1.92477 -0.00040 0.00000 -0.00215 -0.00215 1.92261 A4 1.89682 0.00044 0.00000 0.00215 0.00214 1.89896 A5 1.93587 -0.00057 0.00000 -0.00405 -0.00406 1.93181 A6 1.92226 -0.00040 0.00000 -0.00221 -0.00221 1.92005 A7 1.90792 -0.00005 0.00000 -0.00106 -0.00107 1.90686 A8 1.92817 0.00018 0.00000 0.00077 0.00075 1.92892 A9 1.82801 0.00032 0.00000 0.00677 0.00677 1.83478 A10 1.96008 -0.00047 0.00000 -0.00653 -0.00654 1.95354 A11 1.91907 0.00008 0.00000 0.00043 0.00042 1.91950 A12 1.91604 0.00000 0.00000 0.00055 0.00054 1.91658 A13 1.89101 0.00077 0.00000 0.00121 0.00119 1.89219 A14 1.86929 0.00087 0.00000 0.00414 0.00415 1.87344 A15 2.01996 -0.00279 0.00000 -0.01412 -0.01413 2.00583 A16 1.86551 -0.00030 0.00000 0.00427 0.00425 1.86976 A17 1.90835 0.00079 0.00000 0.00175 0.00172 1.91007 A18 1.90356 0.00081 0.00000 0.00410 0.00411 1.90767 A19 1.92374 0.00031 0.00000 0.00008 0.00008 1.92382 A20 1.93652 0.00019 0.00000 -0.00145 -0.00145 1.93507 A21 1.93938 -0.00161 0.00000 -0.00850 -0.00851 1.93087 A22 1.87580 -0.00010 0.00000 0.00385 0.00384 1.87964 A23 1.89171 0.00059 0.00000 0.00322 0.00320 1.89491 A24 1.89490 0.00068 0.00000 0.00337 0.00335 1.89825 A25 1.96629 -0.00033 0.00000 -0.00355 -0.00355 1.96274 A26 1.96747 -0.00034 0.00000 -0.00350 -0.00350 1.96397 A27 1.87613 -0.00058 0.00000 -0.00262 -0.00262 1.87352 A28 1.90887 0.00029 0.00000 0.00251 0.00250 1.91137 A29 1.87061 0.00050 0.00000 0.00370 0.00369 1.87430 A30 1.86904 0.00053 0.00000 0.00414 0.00413 1.87317 A31 1.94011 -0.00076 0.00000 -0.00473 -0.00474 1.93536 A32 1.95049 -0.00080 0.00000 -0.00524 -0.00525 1.94524 A33 1.91818 -0.00040 0.00000 -0.00209 -0.00209 1.91608 A34 1.87897 0.00076 0.00000 0.00401 0.00399 1.88296 A35 1.89095 0.00067 0.00000 0.00469 0.00469 1.89564 A36 1.88309 0.00063 0.00000 0.00400 0.00400 1.88709 A37 1.90808 -0.00195 0.00000 -0.01197 -0.01197 1.89612 A38 1.94955 -0.00382 0.00000 -0.01511 -0.01511 1.93444 D1 1.03461 0.00018 0.00000 0.00367 0.00367 1.03829 D2 -3.08319 -0.00033 0.00000 -0.00479 -0.00479 -3.08798 D3 -1.02110 -0.00006 0.00000 0.00006 0.00007 -1.02104 D4 -1.06626 0.00025 0.00000 0.00493 0.00494 -1.06132 D5 1.09913 -0.00026 0.00000 -0.00353 -0.00353 1.09560 D6 -3.12197 0.00002 0.00000 0.00133 0.00133 -3.12064 D7 3.11634 0.00033 0.00000 0.00633 0.00633 3.12267 D8 -1.00146 -0.00017 0.00000 -0.00213 -0.00214 -1.00360 D9 1.06063 0.00010 0.00000 0.00272 0.00272 1.06335 D10 1.05892 0.00003 0.00000 -0.01332 -0.01332 1.04559 D11 -0.94777 -0.00045 0.00000 -0.02100 -0.02100 -0.96876 D12 -3.07448 -0.00031 0.00000 -0.02009 -0.02008 -3.09456 D13 -1.08760 0.00015 0.00000 -0.00908 -0.00909 -1.09669 D14 -3.09429 -0.00033 0.00000 -0.01675 -0.01676 -3.11105 D15 1.06219 -0.00018 0.00000 -0.01585 -0.01585 1.04634 D16 3.05660 0.00042 0.00000 -0.00557 -0.00557 3.05103 D17 1.04992 -0.00006 0.00000 -0.01324 -0.01325 1.03667 D18 -1.07679 0.00009 0.00000 -0.01234 -0.01233 -1.08912 D19 -1.12521 0.00018 0.00000 0.00223 0.00223 -1.12298 D20 3.05821 0.00028 0.00000 0.00395 0.00394 3.06215 D21 0.96808 0.00026 0.00000 0.00369 0.00369 0.97177 D22 1.00988 -0.00008 0.00000 -0.00317 -0.00316 1.00672 D23 -1.08989 0.00002 0.00000 -0.00144 -0.00145 -1.09134 D24 3.10317 0.00000 0.00000 -0.00170 -0.00170 3.10147 D25 -3.13261 -0.00031 0.00000 -0.00673 -0.00673 -3.13934 D26 1.05080 -0.00021 0.00000 -0.00501 -0.00501 1.04579 D27 -1.03932 -0.00022 0.00000 -0.00527 -0.00527 -1.04459 D28 -2.91539 -0.00005 0.00000 0.00104 0.00104 -2.91435 D29 1.31970 -0.00021 0.00000 -0.00162 -0.00163 1.31807 D30 -0.84508 0.00034 0.00000 0.00596 0.00596 -0.83911 D31 0.97869 0.00017 0.00000 0.00386 0.00385 0.98254 D32 -1.09703 -0.00003 0.00000 -0.00007 -0.00006 -1.09710 D33 3.07613 0.00007 0.00000 0.00241 0.00240 3.07853 D34 3.11934 -0.00020 0.00000 -0.00338 -0.00339 3.11595 D35 1.04361 -0.00040 0.00000 -0.00730 -0.00730 1.03631 D36 -1.06641 -0.00030 0.00000 -0.00483 -0.00483 -1.07124 D37 -1.12963 0.00033 0.00000 0.00504 0.00504 -1.12459 D38 3.07783 0.00014 0.00000 0.00112 0.00113 3.07896 D39 0.96781 0.00023 0.00000 0.00359 0.00359 0.97140 D40 -1.09131 0.00003 0.00000 0.00059 0.00059 -1.09072 D41 1.07938 -0.00011 0.00000 -0.00162 -0.00162 1.07776 D42 3.13500 -0.00002 0.00000 -0.00023 -0.00023 3.13477 D43 1.02501 -0.00020 0.00000 -0.00251 -0.00252 1.02249 D44 -3.08749 -0.00034 0.00000 -0.00472 -0.00473 -3.09222 D45 -1.03187 -0.00025 0.00000 -0.00333 -0.00334 -1.03520 D46 3.05754 0.00037 0.00000 0.00560 0.00561 3.06315 D47 -1.05496 0.00023 0.00000 0.00339 0.00340 -1.05156 D48 1.00066 0.00032 0.00000 0.00478 0.00479 1.00545 D49 -3.12571 -0.00001 0.00000 -0.00112 -0.00112 -3.12683 D50 1.03954 0.00042 0.00000 0.00247 0.00249 1.04203 D51 -1.00725 -0.00044 0.00000 -0.00441 -0.00442 -1.01167 Item Value Threshold Converged? Maximum Force 0.020984 0.000450 NO RMS Force 0.003142 0.000300 NO Maximum Displacement 0.125373 0.001800 NO RMS Displacement 0.028959 0.001200 NO Predicted change in Energy=-1.367513D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.836393 1.894057 0.485093 2 6 0 2.974683 1.058818 -0.200859 3 1 0 2.942577 1.436047 -1.223131 4 1 0 3.955978 0.623033 -0.018148 5 6 0 1.892405 0.014562 0.020365 6 6 0 0.516977 0.653469 -0.215020 7 1 0 0.479444 1.023601 -1.243315 8 1 0 0.444909 1.522839 0.442735 9 6 0 -0.670178 -0.267586 0.035914 10 1 0 -0.631114 -0.665519 1.052053 11 1 0 -0.657762 -1.114027 -0.652423 12 6 0 -1.969829 0.480483 -0.137816 13 1 0 -2.080147 1.294906 0.577610 14 1 0 -2.098387 0.864724 -1.149458 15 6 0 2.121581 -1.191754 -0.882214 16 1 0 2.028304 -0.914560 -1.932978 17 1 0 1.399625 -1.985069 -0.679397 18 1 0 3.120827 -1.592289 -0.715694 19 8 0 2.022800 -0.373409 1.390089 20 1 0 1.507739 -1.168284 1.533531 21 8 0 -3.046099 -0.460121 0.106886 22 8 0 -4.207954 0.114599 -0.043561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089623 0.000000 3 H 1.771744 1.090125 0.000000 4 H 1.766981 1.089143 1.771993 0.000000 5 C 2.153970 1.520111 2.160964 2.151756 0.000000 6 C 2.721931 2.490949 2.740848 3.444766 1.534734 7 H 3.049639 2.704473 2.497507 3.707800 2.147442 8 H 2.420495 2.651280 3.003496 3.653721 2.132731 9 C 4.143731 3.885926 4.188026 4.711417 2.578116 10 H 4.347008 4.188663 4.729092 4.883350 2.809811 11 H 4.748856 4.256738 4.448710 4.970541 2.868746 12 C 5.048364 4.978618 5.120814 5.928729 3.893450 13 H 4.953777 5.119869 5.337635 6.102553 4.210816 14 H 5.299372 5.164644 5.073771 6.163896 4.244724 15 C 3.450031 2.501420 2.774094 2.721227 1.523932 16 H 3.793205 2.791073 2.620140 3.121970 2.167322 17 H 4.297436 3.460499 3.792147 3.711386 2.175091 18 H 3.698297 2.704585 3.075725 2.468138 2.152388 19 O 2.573394 2.342749 3.308934 2.590985 1.429570 20 H 3.498926 3.181198 4.054688 3.407404 1.958767 21 O 6.347354 6.217048 6.420952 7.086461 4.962018 22 O 7.284832 7.246141 7.366661 8.179788 6.101514 6 7 8 9 10 6 C 0.000000 7 H 1.093525 0.000000 8 H 1.092539 1.758749 0.000000 9 C 1.523368 2.150633 2.148150 0.000000 10 H 2.159472 3.058624 2.513564 1.091977 0.000000 11 H 2.166881 2.492357 3.060771 1.091065 1.762699 12 C 2.494011 2.741540 2.693418 1.509596 2.126327 13 H 2.790118 3.152916 2.538907 2.173207 2.483558 14 H 2.785307 2.584427 3.071896 2.174170 3.056335 15 C 2.534709 2.781152 3.454814 3.080741 3.405237 16 H 2.773843 2.575087 3.753941 3.402487 4.005613 17 H 2.820744 3.196378 3.804745 2.783074 2.977085 18 H 3.474786 3.754753 4.266910 4.085520 4.249811 19 O 2.428654 3.356845 2.642533 3.016144 2.691256 20 H 2.712531 3.684105 3.092182 2.792389 2.249286 21 O 3.746894 4.056344 4.028902 2.384765 2.601477 22 O 4.758650 4.923149 4.885566 3.559247 3.821353 11 12 13 14 15 11 H 0.000000 12 C 2.128099 0.000000 13 H 3.055998 1.089628 0.000000 14 H 2.497579 1.089765 1.779931 0.000000 15 C 2.789909 4.482202 5.095987 4.701984 0.000000 16 H 2.982374 4.599328 5.297562 4.561725 1.090707 17 H 2.234342 4.210164 4.944403 4.536339 1.091652 18 H 3.809261 5.526762 6.087582 5.784916 1.089335 19 O 3.450476 4.359439 4.503063 4.996645 2.417190 20 H 3.077455 4.195868 4.455785 4.933123 2.492625 21 O 2.590038 1.450162 2.057854 2.057127 5.312110 22 O 3.805798 2.269793 2.511283 2.497192 6.517124 16 17 18 19 20 16 H 0.000000 17 H 1.764282 0.000000 18 H 1.770509 1.765822 0.000000 19 O 3.366845 2.696028 2.669392 0.000000 20 H 3.514548 2.361329 2.800151 0.957962 0.000000 21 O 5.487907 4.765309 6.323718 5.229519 4.824339 22 O 6.596967 6.021448 7.554883 6.412161 6.066478 21 22 21 O 0.000000 22 O 1.304931 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 -2.835056 -1.883795 0.490221 2 6 0 -2.969088 -1.051931 -0.200661 3 1 0 -2.935340 -1.434848 -1.220763 4 1 0 -3.949601 -0.612323 -0.022979 5 6 0 -1.884383 -0.009605 0.017758 6 6 0 -0.510188 -0.653757 -0.210424 7 1 0 -0.470976 -1.029625 -1.236573 8 1 0 -0.442401 -1.519714 0.452271 9 6 0 0.678957 0.265231 0.038662 10 1 0 0.638327 0.668837 1.052499 11 1 0 0.670836 1.107920 -0.654328 12 6 0 1.976893 -0.487525 -0.127472 13 1 0 2.082935 -1.298330 0.592694 14 1 0 2.107044 -0.877673 -1.136647 15 6 0 -2.107644 1.192403 -0.892022 16 1 0 -2.012359 0.909188 -1.940998 17 1 0 -1.383937 1.984732 -0.691606 18 1 0 -3.106166 1.596726 -0.730386 19 8 0 -2.017318 0.386241 1.384983 20 1 0 -1.500340 1.180401 1.525460 21 8 0 3.055227 0.451297 0.114975 22 8 0 4.215810 -0.127587 -0.029197 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1150228 0.5804311 0.5724437 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 476.5205045201 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 = 476.5062078719 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 Initial guess from the checkpoint file: "25-mhhp-r027-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002317 0.000476 0.000810 Ang= 0.29 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) = -462.044896827 A.U. after 15 cycles NFock= 15 Conv=0.45D-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 0.000111160 0.000110789 -0.000062472 2 6 0.000515877 0.000062803 -0.000345891 3 1 0.000160735 0.000101803 0.000058489 4 1 0.000215878 0.000254932 -0.000054537 5 6 0.000837290 0.000380097 0.002168415 6 6 -0.000051400 -0.000252419 -0.000397522 7 1 -0.000156291 0.000233052 0.000087121 8 1 -0.000109608 0.000118229 -0.000098627 9 6 0.000175407 0.001250325 -0.000421908 10 1 -0.000121841 -0.000111714 0.000024065 11 1 -0.000171314 0.000149286 0.000114754 12 6 -0.001050881 -0.003986698 0.001152621 13 1 0.000150593 0.000256025 -0.000051220 14 1 0.000196105 0.000213584 -0.000083139 15 6 0.000389844 -0.000472747 -0.000628701 16 1 -0.000000541 -0.000216339 -0.000023806 17 1 0.000410876 -0.000163851 -0.000141364 18 1 -0.000042000 -0.000161912 -0.000159563 19 8 -0.000699011 -0.000496104 -0.001219506 20 1 0.000433097 0.000101214 0.000765203 21 8 -0.003109266 0.005645570 -0.001490985 22 8 0.001915292 -0.003015925 0.000808572 ------------------------------------------------------------------- Cartesian Forces: Max 0.005645570 RMS 0.001155443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004706266 RMS 0.000768342 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=-1.37D-03 R= 9.29D-01 TightC=F SS= 1.41D+00 RLast= 1.00D-01 DXNew= 5.0454D-01 3.0087D-01 Trust test= 9.29D-01 RLast= 1.00D-01 DXMaxT set to 3.01D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00286 0.00287 0.00350 0.00496 Eigenvalues --- 0.00843 0.01133 0.03273 0.03777 0.04329 Eigenvalues --- 0.04752 0.04912 0.05382 0.05452 0.05456 Eigenvalues --- 0.05592 0.05600 0.05687 0.05732 0.06715 Eigenvalues --- 0.08008 0.08633 0.11281 0.11935 0.12429 Eigenvalues --- 0.13520 0.15985 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16089 0.16213 0.16364 Eigenvalues --- 0.21769 0.21923 0.22270 0.24741 0.28024 Eigenvalues --- 0.28853 0.29157 0.30015 0.32145 0.33891 Eigenvalues --- 0.34005 0.34055 0.34120 0.34138 0.34203 Eigenvalues --- 0.34277 0.34319 0.34329 0.34337 0.34366 Eigenvalues --- 0.35523 0.36621 0.39351 0.53508 0.57073 RFO step: Lambda=-2.32960866D-04 EMin= 2.31102291D-03 Quartic linear search produced a step of -0.06991. Iteration 1 RMS(Cart)= 0.01477625 RMS(Int)= 0.00009237 Iteration 2 RMS(Cart)= 0.00011748 RMS(Int)= 0.00000557 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000557 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05909 0.00003 0.00062 -0.00133 -0.00071 2.05838 R2 2.06004 -0.00002 0.00061 -0.00146 -0.00085 2.05919 R3 2.05818 0.00008 0.00062 -0.00119 -0.00057 2.05761 R4 2.87259 0.00114 0.00150 0.00019 0.00169 2.87428 R5 2.90023 0.00235 0.00193 0.00346 0.00540 2.90562 R6 2.87981 0.00148 0.00163 0.00105 0.00267 2.88249 R7 2.70149 -0.00035 0.00167 -0.00464 -0.00297 2.69853 R8 2.06646 0.00000 0.00063 -0.00144 -0.00081 2.06566 R9 2.06460 0.00004 0.00062 -0.00130 -0.00068 2.06392 R10 2.87875 0.00134 0.00170 0.00042 0.00212 2.88087 R11 2.06354 0.00006 0.00064 -0.00130 -0.00066 2.06288 R12 2.06181 -0.00019 0.00065 -0.00201 -0.00136 2.06046 R13 2.85272 0.00116 0.00142 0.00028 0.00171 2.85443 R14 2.05910 0.00014 0.00060 -0.00099 -0.00039 2.05871 R15 2.05936 0.00013 0.00060 -0.00101 -0.00041 2.05895 R16 2.74041 -0.00093 0.00185 -0.00660 -0.00475 2.73566 R17 2.06114 -0.00003 0.00065 -0.00156 -0.00092 2.06022 R18 2.06292 -0.00018 0.00059 -0.00183 -0.00124 2.06168 R19 2.05854 0.00000 0.00063 -0.00145 -0.00082 2.05773 R20 1.81029 -0.00020 0.00109 -0.00283 -0.00173 1.80855 R21 2.46596 -0.00313 0.00239 -0.01015 -0.00776 2.45820 A1 1.89796 -0.00019 -0.00016 -0.00108 -0.00123 1.89672 A2 1.89172 -0.00024 -0.00031 -0.00052 -0.00082 1.89090 A3 1.92261 0.00012 0.00015 0.00024 0.00039 1.92300 A4 1.89896 -0.00028 -0.00015 -0.00110 -0.00125 1.89772 A5 1.93181 0.00017 0.00028 0.00020 0.00049 1.93229 A6 1.92005 0.00041 0.00015 0.00219 0.00234 1.92239 A7 1.90686 -0.00016 0.00007 -0.00195 -0.00188 1.90498 A8 1.92892 -0.00045 -0.00005 -0.00425 -0.00430 1.92463 A9 1.83478 0.00018 -0.00047 0.00111 0.00064 1.83542 A10 1.95354 0.00051 0.00046 0.00241 0.00286 1.95641 A11 1.91950 -0.00004 -0.00003 0.00200 0.00197 1.92146 A12 1.91658 -0.00007 -0.00004 0.00058 0.00054 1.91712 A13 1.89219 -0.00047 -0.00008 0.00096 0.00087 1.89306 A14 1.87344 -0.00063 -0.00029 -0.00226 -0.00254 1.87090 A15 2.00583 0.00211 0.00099 0.00798 0.00896 2.01479 A16 1.86976 0.00020 -0.00030 -0.00308 -0.00338 1.86638 A17 1.91007 -0.00064 -0.00012 -0.00095 -0.00109 1.90897 A18 1.90767 -0.00067 -0.00029 -0.00338 -0.00366 1.90401 A19 1.92382 -0.00017 -0.00001 0.00011 0.00010 1.92392 A20 1.93507 -0.00019 0.00010 -0.00024 -0.00014 1.93492 A21 1.93087 0.00094 0.00059 0.00306 0.00366 1.93453 A22 1.87964 0.00012 -0.00027 -0.00041 -0.00068 1.87895 A23 1.89491 -0.00038 -0.00022 -0.00147 -0.00169 1.89322 A24 1.89825 -0.00036 -0.00023 -0.00119 -0.00142 1.89683 A25 1.96274 -0.00054 0.00025 -0.00353 -0.00331 1.95943 A26 1.96397 -0.00060 0.00024 -0.00406 -0.00384 1.96013 A27 1.87352 0.00225 0.00018 0.01054 0.01072 1.88424 A28 1.91137 0.00017 -0.00017 -0.00296 -0.00316 1.90821 A29 1.87430 -0.00063 -0.00026 0.00037 0.00011 1.87441 A30 1.87317 -0.00061 -0.00029 0.00036 0.00008 1.87325 A31 1.93536 0.00019 0.00033 0.00060 0.00093 1.93630 A32 1.94524 0.00043 0.00037 0.00173 0.00210 1.94734 A33 1.91608 0.00017 0.00015 0.00031 0.00046 1.91654 A34 1.88296 -0.00026 -0.00028 -0.00019 -0.00047 1.88248 A35 1.89564 -0.00021 -0.00033 -0.00061 -0.00094 1.89470 A36 1.88709 -0.00037 -0.00028 -0.00197 -0.00225 1.88484 A37 1.89612 0.00155 0.00084 0.00704 0.00788 1.90400 A38 1.93444 0.00471 0.00106 0.01507 0.01612 1.95056 D1 1.03829 -0.00012 -0.00026 -0.00158 -0.00185 1.03644 D2 -3.08798 0.00011 0.00034 -0.00271 -0.00237 -3.09035 D3 -1.02104 -0.00010 0.00000 -0.00356 -0.00356 -1.02460 D4 -1.06132 -0.00007 -0.00035 -0.00052 -0.00087 -1.06219 D5 1.09560 0.00016 0.00025 -0.00165 -0.00140 1.09420 D6 -3.12064 -0.00004 -0.00009 -0.00249 -0.00259 -3.12323 D7 3.12267 -0.00009 -0.00044 -0.00071 -0.00115 3.12152 D8 -1.00360 0.00014 0.00015 -0.00183 -0.00168 -1.00528 D9 1.06335 -0.00007 -0.00019 -0.00268 -0.00287 1.06048 D10 1.04559 -0.00033 0.00093 -0.00586 -0.00493 1.04066 D11 -0.96876 0.00000 0.00147 -0.00158 -0.00011 -0.96888 D12 -3.09456 -0.00006 0.00140 -0.00081 0.00060 -3.09396 D13 -1.09669 0.00001 0.00064 -0.00071 -0.00008 -1.09677 D14 -3.11105 0.00034 0.00117 0.00357 0.00474 -3.10631 D15 1.04634 0.00029 0.00111 0.00434 0.00545 1.05179 D16 3.05103 -0.00023 0.00039 -0.00452 -0.00414 3.04689 D17 1.03667 0.00010 0.00093 -0.00025 0.00068 1.03735 D18 -1.08912 0.00005 0.00086 0.00053 0.00139 -1.08773 D19 -1.12298 0.00001 -0.00016 -0.01648 -0.01663 -1.13961 D20 3.06215 -0.00008 -0.00028 -0.01780 -0.01808 3.04407 D21 0.97177 -0.00001 -0.00026 -0.01666 -0.01691 0.95486 D22 1.00672 -0.00016 0.00022 -0.02032 -0.02010 0.98662 D23 -1.09134 -0.00026 0.00010 -0.02165 -0.02155 -1.11288 D24 3.10147 -0.00019 0.00012 -0.02050 -0.02038 3.08108 D25 -3.13934 0.00009 0.00047 -0.01571 -0.01524 3.12860 D26 1.04579 0.00000 0.00035 -0.01704 -0.01669 1.02910 D27 -1.04459 0.00007 0.00037 -0.01589 -0.01552 -1.06011 D28 -2.91435 0.00018 -0.00007 0.00656 0.00649 -2.90786 D29 1.31807 0.00029 0.00011 0.00726 0.00737 1.32545 D30 -0.83911 -0.00028 -0.00042 0.00248 0.00206 -0.83705 D31 0.98254 -0.00017 -0.00027 -0.01500 -0.01527 0.96727 D32 -1.09710 -0.00009 0.00000 -0.01440 -0.01440 -1.11150 D33 3.07853 -0.00014 -0.00017 -0.01479 -0.01496 3.06357 D34 3.11595 0.00023 0.00024 -0.00880 -0.00857 3.10738 D35 1.03631 0.00030 0.00051 -0.00821 -0.00770 1.02862 D36 -1.07124 0.00025 0.00034 -0.00859 -0.00826 -1.07950 D37 -1.12459 -0.00029 -0.00035 -0.01500 -0.01535 -1.13994 D38 3.07896 -0.00021 -0.00008 -0.01440 -0.01448 3.06448 D39 0.97140 -0.00026 -0.00025 -0.01479 -0.01503 0.95637 D40 -1.09072 0.00034 -0.00004 0.00488 0.00483 -1.08589 D41 1.07776 -0.00034 0.00011 -0.00503 -0.00490 1.07285 D42 3.13477 -0.00001 0.00002 -0.00022 -0.00021 3.13456 D43 1.02249 0.00047 0.00018 0.00597 0.00613 1.02862 D44 -3.09222 -0.00020 0.00033 -0.00394 -0.00360 -3.09582 D45 -1.03520 0.00013 0.00023 0.00086 0.00110 -1.03411 D46 3.06315 0.00021 -0.00039 0.00401 0.00361 3.06676 D47 -1.05156 -0.00046 -0.00024 -0.00589 -0.00612 -1.05768 D48 1.00545 -0.00014 -0.00033 -0.00109 -0.00142 1.00403 D49 -3.12683 0.00001 0.00008 -0.00173 -0.00165 -3.12848 D50 1.04203 -0.00025 -0.00017 -0.00359 -0.00377 1.03826 D51 -1.01167 0.00020 0.00031 -0.00051 -0.00019 -1.01186 Item Value Threshold Converged? Maximum Force 0.004706 0.000450 NO RMS Force 0.000768 0.000300 NO Maximum Displacement 0.066902 0.001800 NO RMS Displacement 0.014742 0.001200 NO Predicted change in Energy=-1.246293D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.826774 1.897906 0.480886 2 6 0 2.972221 1.060355 -0.200154 3 1 0 2.941626 1.433426 -1.223520 4 1 0 3.956202 0.633394 -0.012908 5 6 0 1.894615 0.010188 0.022020 6 6 0 0.514937 0.644249 -0.220139 7 1 0 0.480078 1.015489 -1.247674 8 1 0 0.440084 1.514663 0.435324 9 6 0 -0.678910 -0.270805 0.027809 10 1 0 -0.639114 -0.677381 1.040116 11 1 0 -0.674672 -1.111424 -0.666598 12 6 0 -1.977265 0.483948 -0.134148 13 1 0 -2.075954 1.294987 0.586490 14 1 0 -2.102880 0.879338 -1.141621 15 6 0 2.138016 -1.195814 -0.879643 16 1 0 2.030342 -0.924959 -1.930180 17 1 0 1.435028 -2.002964 -0.668487 18 1 0 3.145574 -1.577348 -0.721629 19 8 0 2.024344 -0.374208 1.391179 20 1 0 1.520440 -1.173965 1.540861 21 8 0 -3.064422 -0.441713 0.104451 22 8 0 -4.224290 0.131156 -0.032175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089249 0.000000 3 H 1.770292 1.089676 0.000000 4 H 1.765908 1.088842 1.770593 0.000000 5 C 2.154753 1.521002 2.161760 2.154007 0.000000 6 C 2.721706 2.492346 2.741969 3.447516 1.537590 7 H 3.045253 2.703717 2.496892 3.708650 2.150271 8 H 2.417693 2.649895 3.002677 3.652483 2.133055 9 C 4.147096 3.892905 4.192673 4.722658 2.588826 10 H 4.353989 4.195204 4.732996 4.893252 2.815857 11 H 4.757406 4.270132 4.456909 4.991663 2.886770 12 C 5.045428 4.983374 5.126766 5.936587 3.903881 13 H 4.940790 5.114482 5.335860 6.097859 4.211264 14 H 5.288809 5.164860 5.075506 6.168222 4.253169 15 C 3.449135 2.499581 2.770730 2.720851 1.525347 16 H 3.796856 2.796712 2.625221 3.132624 2.168873 17 H 4.298233 3.459223 3.792977 3.706277 2.177339 18 H 3.691215 2.694339 3.059125 2.459021 2.153644 19 O 2.575855 2.342815 3.308413 2.592064 1.428000 20 H 3.502349 3.182922 4.057100 3.407885 1.961913 21 O 6.349938 6.228166 6.430572 7.103435 4.980266 22 O 7.287122 7.258195 7.380079 8.195918 6.120340 6 7 8 9 10 6 C 0.000000 7 H 1.093099 0.000000 8 H 1.092178 1.755921 0.000000 9 C 1.524491 2.150503 2.146186 0.000000 10 H 2.160273 3.058167 2.517042 1.091629 0.000000 11 H 2.167230 2.488947 3.058308 1.090348 1.761400 12 C 2.498832 2.749730 2.688913 1.510500 2.125613 13 H 2.790488 3.158414 2.530130 2.171534 2.482039 14 H 2.785204 2.588718 3.058931 2.172116 3.053844 15 C 2.540701 2.788201 3.458149 3.100674 3.415655 16 H 2.771842 2.575746 3.751837 3.406124 4.001244 17 H 2.838190 3.218454 3.818640 2.820273 2.996425 18 H 3.479545 3.755582 4.268342 4.110399 4.270544 19 O 2.431441 3.358506 2.644120 3.029365 2.703547 20 H 2.723611 3.694860 3.101307 2.818185 2.271787 21 O 3.754528 4.063885 4.027213 2.392854 2.610197 22 O 4.770625 4.938681 4.887641 3.568598 3.828450 11 12 13 14 15 11 H 0.000000 12 C 2.127314 0.000000 13 H 3.053626 1.089423 0.000000 14 H 2.495708 1.089547 1.777599 0.000000 15 C 2.822007 4.506984 5.109909 4.728645 0.000000 16 H 2.991406 4.612121 5.303155 4.578301 1.090222 17 H 2.290346 4.256054 4.977795 4.587845 1.090995 18 H 3.848947 5.553157 6.101297 5.810161 1.088903 19 O 3.473128 4.367600 4.499575 5.002042 2.417559 20 H 3.113728 4.217615 4.465489 4.953808 2.498143 21 O 2.598833 1.447649 2.055616 2.054856 5.348127 22 O 3.813959 2.276836 2.520436 2.508192 6.554234 16 17 18 19 20 16 H 0.000000 17 H 1.763055 0.000000 18 H 1.769167 1.763502 0.000000 19 O 3.366718 2.691164 2.677435 0.000000 20 H 3.517120 2.361304 2.814717 0.957045 0.000000 21 O 5.507256 4.824934 6.366798 5.249358 4.860085 22 O 6.621044 6.081714 7.596659 6.428589 6.097517 21 22 21 O 0.000000 22 O 1.300823 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 -2.821679 -1.896853 0.482264 2 6 0 -2.966430 -1.061049 -0.201066 3 1 0 -2.933807 -1.436587 -1.223466 4 1 0 -3.950997 -0.634230 -0.016591 5 6 0 -1.889850 -0.009691 0.020451 6 6 0 -0.509366 -0.643502 -0.217735 7 1 0 -0.472473 -1.017217 -1.244303 8 1 0 -0.435144 -1.512274 0.439972 9 6 0 0.683491 0.272877 0.030088 10 1 0 0.641666 0.681888 1.041332 11 1 0 0.679970 1.111803 -0.666368 12 6 0 1.982584 -0.481480 -0.127747 13 1 0 2.080491 -1.290705 0.595034 14 1 0 2.110212 -0.879241 -1.134033 15 6 0 -2.132388 1.193968 -0.884570 16 1 0 -2.022700 0.920626 -1.934254 17 1 0 -1.430260 2.002056 -0.674140 18 1 0 -3.140453 1.575274 -0.729257 19 8 0 -2.022223 0.377953 1.388440 20 1 0 -1.519066 1.178378 1.537064 21 8 0 3.068760 0.445418 0.110514 22 8 0 4.229213 -0.127078 -0.022676 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1164979 0.5768069 0.5689391 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 475.9235142493 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 = 475.9092322381 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 Initial guess from the checkpoint file: "25-mhhp-r027-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001649 -0.000272 -0.000801 Ang= -0.21 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) = -462.045003844 A.U. after 15 cycles NFock= 15 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 0.000044615 0.000306807 0.000152227 2 6 0.000024212 0.000260433 -0.000104225 3 1 0.000036256 0.000123249 -0.000255676 4 1 0.000214458 -0.000083066 0.000069061 5 6 0.000100348 -0.000203544 0.000893906 6 6 -0.000226026 0.000066359 -0.000066316 7 1 0.000031650 0.000111090 -0.000244087 8 1 0.000055354 0.000352825 0.000196420 9 6 0.000059620 -0.000134408 0.000047227 10 1 0.000106828 -0.000274785 0.000293544 11 1 0.000179659 -0.000491565 -0.000206789 12 6 -0.000855428 -0.000482036 0.000137063 13 1 0.000039941 0.000497754 0.000189712 14 1 0.000020510 0.000377020 -0.000417506 15 6 -0.000144519 -0.000008323 -0.000283999 16 1 -0.000017422 -0.000003154 -0.000284629 17 1 -0.000396824 -0.000273422 0.000051836 18 1 0.000250283 -0.000186451 0.000025697 19 8 0.000027211 0.000573090 -0.000381853 20 1 -0.000258900 -0.000552968 0.000214632 21 8 0.000209270 0.000026188 -0.000034419 22 8 0.000498905 -0.000001095 0.000008172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000893906 RMS 0.000283131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000839815 RMS 0.000237636 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= -1.07D-04 DEPred=-1.25D-04 R= 8.59D-01 TightC=F SS= 1.41D+00 RLast= 7.54D-02 DXNew= 5.0601D-01 2.2612D-01 Trust test= 8.59D-01 RLast= 7.54D-02 DXMaxT set to 3.01D-01 ITU= 1 1 0 Eigenvalues --- 0.00229 0.00286 0.00302 0.00350 0.00496 Eigenvalues --- 0.00842 0.01128 0.03245 0.03756 0.04311 Eigenvalues --- 0.04759 0.04894 0.05311 0.05315 0.05442 Eigenvalues --- 0.05585 0.05593 0.05672 0.05828 0.06766 Eigenvalues --- 0.08063 0.08738 0.11300 0.11957 0.12489 Eigenvalues --- 0.13570 0.15736 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16010 0.16028 0.16157 0.16502 Eigenvalues --- 0.21631 0.21920 0.23193 0.26339 0.28394 Eigenvalues --- 0.28946 0.29547 0.30060 0.31194 0.33890 Eigenvalues --- 0.34003 0.34050 0.34121 0.34166 0.34199 Eigenvalues --- 0.34280 0.34325 0.34329 0.34349 0.34402 Eigenvalues --- 0.35615 0.37547 0.39595 0.53830 0.55211 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.16546993D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.89078 0.10922 Iteration 1 RMS(Cart)= 0.00943043 RMS(Int)= 0.00002922 Iteration 2 RMS(Cart)= 0.00004764 RMS(Int)= 0.00000060 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05838 0.00032 0.00008 0.00069 0.00077 2.05915 R2 2.05919 0.00028 0.00009 0.00055 0.00064 2.05983 R3 2.05761 0.00024 0.00006 0.00050 0.00056 2.05817 R4 2.87428 0.00067 -0.00018 0.00241 0.00223 2.87650 R5 2.90562 -0.00007 -0.00059 0.00102 0.00043 2.90605 R6 2.88249 0.00061 -0.00029 0.00250 0.00221 2.88470 R7 2.69853 -0.00019 0.00032 -0.00104 -0.00072 2.69781 R8 2.06566 0.00027 0.00009 0.00053 0.00061 2.06627 R9 2.06392 0.00040 0.00007 0.00088 0.00096 2.06488 R10 2.88087 0.00009 -0.00023 0.00078 0.00055 2.88142 R11 2.06288 0.00038 0.00007 0.00084 0.00092 2.06380 R12 2.06046 0.00051 0.00015 0.00103 0.00118 2.06164 R13 2.85443 0.00030 -0.00019 0.00127 0.00109 2.85552 R14 2.05871 0.00049 0.00004 0.00119 0.00123 2.05994 R15 2.05895 0.00052 0.00004 0.00126 0.00130 2.06025 R16 2.73566 -0.00055 0.00052 -0.00235 -0.00184 2.73382 R17 2.06022 0.00027 0.00010 0.00052 0.00062 2.06084 R18 2.06168 0.00047 0.00014 0.00094 0.00108 2.06276 R19 2.05773 0.00030 0.00009 0.00060 0.00069 2.05842 R20 1.80855 0.00063 0.00019 0.00066 0.00085 1.80940 R21 2.45820 -0.00045 0.00085 -0.00233 -0.00148 2.45672 A1 1.89672 -0.00009 0.00013 -0.00062 -0.00049 1.89623 A2 1.89090 -0.00007 0.00009 -0.00060 -0.00051 1.89039 A3 1.92300 0.00016 -0.00004 0.00102 0.00098 1.92398 A4 1.89772 -0.00002 0.00014 -0.00050 -0.00036 1.89736 A5 1.93229 0.00005 -0.00005 0.00041 0.00036 1.93265 A6 1.92239 -0.00004 -0.00026 0.00024 -0.00002 1.92237 A7 1.90498 0.00009 0.00021 -0.00001 0.00020 1.90518 A8 1.92463 0.00023 0.00047 0.00092 0.00139 1.92602 A9 1.83542 -0.00004 -0.00007 0.00147 0.00140 1.83682 A10 1.95641 -0.00039 -0.00031 -0.00256 -0.00288 1.95353 A11 1.92146 0.00002 -0.00021 -0.00034 -0.00056 1.92090 A12 1.91712 0.00011 -0.00006 0.00078 0.00072 1.91784 A13 1.89306 0.00023 -0.00009 0.00000 -0.00009 1.89297 A14 1.87090 0.00022 0.00028 0.00057 0.00085 1.87175 A15 2.01479 -0.00084 -0.00098 -0.00161 -0.00259 2.01220 A16 1.86638 -0.00014 0.00037 -0.00041 -0.00004 1.86634 A17 1.90897 0.00023 0.00012 -0.00011 0.00001 1.90898 A18 1.90401 0.00035 0.00040 0.00163 0.00203 1.90604 A19 1.92392 0.00007 -0.00001 0.00011 0.00010 1.92402 A20 1.93492 0.00000 0.00002 -0.00065 -0.00064 1.93429 A21 1.93453 -0.00030 -0.00040 -0.00013 -0.00053 1.93400 A22 1.87895 -0.00013 0.00007 -0.00137 -0.00130 1.87766 A23 1.89322 0.00016 0.00018 0.00090 0.00109 1.89431 A24 1.89683 0.00021 0.00016 0.00115 0.00130 1.89813 A25 1.95943 0.00006 0.00036 -0.00076 -0.00039 1.95904 A26 1.96013 0.00008 0.00042 -0.00071 -0.00029 1.95984 A27 1.88424 -0.00042 -0.00117 0.00097 -0.00020 1.88404 A28 1.90821 -0.00015 0.00034 -0.00203 -0.00169 1.90653 A29 1.87441 0.00023 -0.00001 0.00143 0.00142 1.87584 A30 1.87325 0.00021 -0.00001 0.00136 0.00135 1.87460 A31 1.93630 0.00010 -0.00010 0.00072 0.00062 1.93692 A32 1.94734 -0.00013 -0.00023 -0.00044 -0.00067 1.94668 A33 1.91654 0.00012 -0.00005 0.00103 0.00098 1.91752 A34 1.88248 -0.00004 0.00005 -0.00079 -0.00074 1.88174 A35 1.89470 -0.00007 0.00010 -0.00018 -0.00008 1.89462 A36 1.88484 0.00001 0.00025 -0.00039 -0.00015 1.88469 A37 1.90400 0.00024 -0.00086 0.00309 0.00223 1.90623 A38 1.95056 -0.00055 -0.00176 0.00169 -0.00007 1.95049 D1 1.03644 0.00010 0.00020 -0.00197 -0.00177 1.03467 D2 -3.09035 -0.00016 0.00026 -0.00458 -0.00433 -3.09468 D3 -1.02460 0.00006 0.00039 -0.00236 -0.00197 -1.02657 D4 -1.06219 0.00008 0.00010 -0.00212 -0.00203 -1.06422 D5 1.09420 -0.00019 0.00015 -0.00474 -0.00458 1.08962 D6 -3.12323 0.00003 0.00028 -0.00251 -0.00223 -3.12546 D7 3.12152 0.00010 0.00013 -0.00192 -0.00180 3.11972 D8 -1.00528 -0.00017 0.00018 -0.00454 -0.00435 -1.00963 D9 1.06048 0.00005 0.00031 -0.00231 -0.00200 1.05848 D10 1.04066 0.00005 0.00054 -0.01308 -0.01254 1.02812 D11 -0.96888 0.00000 0.00001 -0.01290 -0.01289 -0.98176 D12 -3.09396 -0.00007 -0.00007 -0.01437 -0.01443 -3.10840 D13 -1.09677 -0.00005 0.00001 -0.01253 -0.01252 -1.10929 D14 -3.10631 -0.00011 -0.00052 -0.01235 -0.01286 -3.11917 D15 1.05179 -0.00017 -0.00060 -0.01382 -0.01441 1.03738 D16 3.04689 0.00007 0.00045 -0.01151 -0.01106 3.03583 D17 1.03735 0.00001 -0.00007 -0.01133 -0.01140 1.02595 D18 -1.08773 -0.00005 -0.00015 -0.01280 -0.01295 -1.10068 D19 -1.13961 0.00003 0.00182 0.00670 0.00852 -1.13109 D20 3.04407 0.00010 0.00197 0.00751 0.00949 3.05356 D21 0.95486 0.00009 0.00185 0.00761 0.00945 0.96431 D22 0.98662 0.00005 0.00220 0.00559 0.00778 0.99440 D23 -1.11288 0.00012 0.00235 0.00640 0.00875 -1.10414 D24 3.08108 0.00011 0.00223 0.00649 0.00871 3.08980 D25 3.12860 -0.00011 0.00166 0.00394 0.00560 3.13420 D26 1.02910 -0.00004 0.00182 0.00475 0.00657 1.03567 D27 -1.06011 -0.00005 0.00170 0.00484 0.00653 -1.05358 D28 -2.90786 -0.00004 -0.00071 0.00265 0.00194 -2.90592 D29 1.32545 -0.00014 -0.00081 0.00201 0.00121 1.32665 D30 -0.83705 0.00026 -0.00023 0.00495 0.00473 -0.83233 D31 0.96727 -0.00001 0.00167 0.00007 0.00174 0.96901 D32 -1.11150 0.00011 0.00157 0.00212 0.00369 -1.10781 D33 3.06357 0.00004 0.00163 0.00119 0.00283 3.06640 D34 3.10738 -0.00014 0.00094 -0.00118 -0.00024 3.10714 D35 1.02862 -0.00002 0.00084 0.00087 0.00171 1.03033 D36 -1.07950 -0.00009 0.00090 -0.00005 0.00085 -1.07865 D37 -1.13994 0.00002 0.00168 -0.00081 0.00087 -1.13907 D38 3.06448 0.00013 0.00158 0.00124 0.00282 3.06730 D39 0.95637 0.00007 0.00164 0.00031 0.00196 0.95832 D40 -1.08589 0.00002 -0.00053 0.00084 0.00031 -1.08558 D41 1.07285 -0.00007 0.00054 -0.00298 -0.00244 1.07041 D42 3.13456 -0.00002 0.00002 -0.00110 -0.00108 3.13348 D43 1.02862 0.00002 -0.00067 0.00148 0.00081 1.02943 D44 -3.09582 -0.00006 0.00039 -0.00233 -0.00194 -3.09776 D45 -1.03411 -0.00002 -0.00012 -0.00046 -0.00058 -1.03468 D46 3.06676 0.00007 -0.00039 0.00097 0.00058 3.06734 D47 -1.05768 -0.00001 0.00067 -0.00284 -0.00217 -1.05985 D48 1.00403 0.00003 0.00016 -0.00096 -0.00081 1.00322 D49 -3.12848 -0.00002 0.00018 -0.00124 -0.00106 -3.12954 D50 1.03826 0.00002 0.00041 -0.00170 -0.00129 1.03697 D51 -1.01186 -0.00003 0.00002 -0.00077 -0.00075 -1.01260 Item Value Threshold Converged? Maximum Force 0.000840 0.000450 NO RMS Force 0.000238 0.000300 YES Maximum Displacement 0.033610 0.001800 NO RMS Displacement 0.009435 0.001200 NO Predicted change in Energy=-1.433219D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.834357 1.902658 0.471727 2 6 0 2.975154 1.060884 -0.205723 3 1 0 2.942457 1.429437 -1.231019 4 1 0 3.959145 0.632713 -0.019580 5 6 0 1.895365 0.013089 0.024954 6 6 0 0.515708 0.649257 -0.213199 7 1 0 0.481677 1.028654 -1.238125 8 1 0 0.439450 1.514862 0.449278 9 6 0 -0.676081 -0.271474 0.025238 10 1 0 -0.636927 -0.686382 1.034709 11 1 0 -0.666468 -1.107703 -0.675366 12 6 0 -1.976495 0.481334 -0.134604 13 1 0 -2.078675 1.287432 0.592052 14 1 0 -2.099281 0.885921 -1.139515 15 6 0 2.128471 -1.196811 -0.876189 16 1 0 2.023201 -0.926653 -1.927487 17 1 0 1.417243 -1.997275 -0.664228 18 1 0 3.132523 -1.588348 -0.717807 19 8 0 2.028933 -0.368359 1.394171 20 1 0 1.525231 -1.167758 1.549234 21 8 0 -3.060914 -0.448792 0.092945 22 8 0 -4.221300 0.121834 -0.041207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089654 0.000000 3 H 1.770584 1.090015 0.000000 4 H 1.766151 1.089137 1.770878 0.000000 5 C 2.156799 1.522180 2.163311 2.155251 0.000000 6 C 2.723283 2.493665 2.744767 3.448916 1.537817 7 H 3.036871 2.698948 2.493214 3.705997 2.150641 8 H 2.426204 2.657991 3.015914 3.658725 2.134259 9 C 4.153237 3.893590 4.191074 4.722805 2.587144 10 H 4.366908 4.199850 4.735209 4.896470 2.814492 11 H 4.757507 4.264358 4.446366 4.985520 2.882640 12 C 5.052929 4.985956 5.128071 5.938684 3.903334 13 H 4.952864 5.121421 5.343736 6.103935 4.211715 14 H 5.288728 5.162603 5.071775 6.166271 4.251473 15 C 3.452804 2.502715 2.772301 2.726225 1.526517 16 H 3.797263 2.796603 2.623216 3.133626 2.170595 17 H 4.302102 3.462608 3.793400 3.713984 2.178333 18 H 3.700137 2.702855 3.067009 2.470615 2.155656 19 O 2.580141 2.344724 3.310320 2.593561 1.427619 20 H 3.507461 3.185749 4.060019 3.409811 1.963371 21 O 6.358223 6.229160 6.428148 7.103770 4.978218 22 O 7.294980 7.259327 7.378678 8.196411 6.117989 6 7 8 9 10 6 C 0.000000 7 H 1.093423 0.000000 8 H 1.092686 1.756562 0.000000 9 C 1.524782 2.151005 2.148305 0.000000 10 H 2.160966 3.059150 2.519284 1.092114 0.000000 11 H 2.167499 2.489771 3.060348 1.090971 1.761459 12 C 2.499090 2.749532 2.691819 1.511074 2.127275 13 H 2.790433 3.157833 2.532402 2.172264 2.484054 14 H 2.784285 2.586782 3.060227 2.172950 3.055793 15 C 2.539395 2.792064 3.458731 3.087772 3.399925 16 H 2.773953 2.583553 3.757430 3.395368 3.988561 17 H 2.832018 3.218833 3.811965 2.799242 2.970595 18 H 3.479831 3.761172 4.271374 4.097773 4.253657 19 O 2.430849 3.357772 2.639280 3.033227 2.708719 20 H 2.725224 3.699000 3.096009 2.823413 2.274068 21 O 3.753886 4.062578 4.029325 2.392373 2.611337 22 O 4.769382 4.936894 4.889141 3.567587 3.828647 11 12 13 14 15 11 H 0.000000 12 C 2.129233 0.000000 13 H 3.055707 1.090074 0.000000 14 H 2.498585 1.090236 1.777628 0.000000 15 C 2.803561 4.496317 5.101692 4.720276 0.000000 16 H 2.972358 4.603741 5.298645 4.571782 1.090548 17 H 2.265681 4.235736 4.958727 4.572161 1.091566 18 H 3.829511 5.543083 6.094458 5.802725 1.089269 19 O 3.477758 4.370650 4.500831 5.003492 2.418837 20 H 3.123459 4.221007 4.464559 4.958231 2.499483 21 O 2.599583 1.446678 2.056301 2.055518 5.331835 22 O 3.814544 2.275327 2.520016 2.508600 6.538777 16 17 18 19 20 16 H 0.000000 17 H 1.763304 0.000000 18 H 1.769678 1.764165 0.000000 19 O 3.368254 2.695280 2.677075 0.000000 20 H 3.520468 2.366257 2.810650 0.957496 0.000000 21 O 5.491696 4.798437 6.349375 5.254160 4.865225 22 O 6.606904 6.055736 7.580318 6.431641 6.100423 21 22 21 O 0.000000 22 O 1.300041 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 -2.832900 -1.898217 0.463371 2 6 0 -2.970094 -1.055814 -0.214037 3 1 0 -2.934200 -1.423750 -1.239447 4 1 0 -3.954164 -0.626412 -0.031169 5 6 0 -1.889710 -0.009652 0.021219 6 6 0 -0.510076 -0.647562 -0.212364 7 1 0 -0.472863 -1.026344 -1.237408 8 1 0 -0.437398 -1.513697 0.449821 9 6 0 0.682107 0.271377 0.030973 10 1 0 0.639875 0.685688 1.040565 11 1 0 0.676171 1.108071 -0.669118 12 6 0 1.982055 -0.483113 -0.124662 13 1 0 2.080504 -1.289819 0.601833 14 1 0 2.107915 -0.887220 -1.129387 15 6 0 -2.117901 1.201147 -0.879973 16 1 0 -2.009205 0.931524 -1.931060 17 1 0 -1.406345 2.000497 -0.664925 18 1 0 -3.121980 1.593962 -0.724962 19 8 0 -2.027698 0.371096 1.390192 20 1 0 -1.523464 1.169701 1.547592 21 8 0 3.066920 0.445376 0.107405 22 8 0 4.226999 -0.126757 -0.022927 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1125568 0.5773175 0.5693824 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 475.9443426163 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 = 475.9300523443 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.70D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r027-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001910 0.000415 0.000448 Ang= -0.23 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045015300 A.U. after 13 cycles NFock= 13 Conv=0.10D-07 -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 -0.000028472 0.000041711 0.000048897 2 6 -0.000070909 -0.000100268 0.000043433 3 1 -0.000029822 -0.000023306 -0.000040686 4 1 0.000044903 -0.000055395 0.000040093 5 6 0.000004050 -0.000164047 0.000189955 6 6 -0.000118588 0.000061859 -0.000132245 7 1 -0.000013720 0.000004344 -0.000063846 8 1 0.000056091 0.000024887 0.000031234 9 6 -0.000086447 0.000007457 0.000038597 10 1 0.000008000 -0.000083096 0.000065036 11 1 -0.000012426 -0.000008180 -0.000005023 12 6 -0.000192716 -0.000053220 0.000055915 13 1 0.000003264 0.000104883 0.000024037 14 1 0.000024216 0.000084554 -0.000077472 15 6 0.000039052 0.000040640 -0.000012699 16 1 -0.000016518 0.000034601 -0.000047275 17 1 0.000014999 -0.000013708 0.000050241 18 1 0.000087080 0.000010907 0.000006124 19 8 0.000076638 0.000261751 -0.000148118 20 1 -0.000053526 -0.000122768 -0.000071850 21 8 0.000573201 -0.000341005 0.000065065 22 8 -0.000308351 0.000287400 -0.000059415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000573201 RMS 0.000122809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000407840 RMS 0.000077170 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= -1.15D-05 DEPred=-1.43D-05 R= 7.99D-01 TightC=F SS= 1.41D+00 RLast= 4.81D-02 DXNew= 5.0601D-01 1.4418D-01 Trust test= 7.99D-01 RLast= 4.81D-02 DXMaxT set to 3.01D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00248 0.00283 0.00344 0.00356 0.00496 Eigenvalues --- 0.00840 0.01108 0.03319 0.03754 0.04314 Eigenvalues --- 0.04764 0.04862 0.05232 0.05311 0.05444 Eigenvalues --- 0.05577 0.05589 0.05667 0.06173 0.06743 Eigenvalues --- 0.08071 0.08694 0.11276 0.11943 0.12432 Eigenvalues --- 0.13571 0.15878 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16126 0.16265 0.16896 Eigenvalues --- 0.21758 0.22153 0.23328 0.26252 0.27974 Eigenvalues --- 0.28658 0.29527 0.30290 0.30390 0.33666 Eigenvalues --- 0.33932 0.34008 0.34116 0.34121 0.34211 Eigenvalues --- 0.34277 0.34319 0.34328 0.34329 0.34354 Eigenvalues --- 0.34542 0.36996 0.39640 0.53855 0.56911 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.36867711D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.80315 0.17111 0.02573 Iteration 1 RMS(Cart)= 0.00510085 RMS(Int)= 0.00000771 Iteration 2 RMS(Cart)= 0.00001930 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05915 0.00007 -0.00013 0.00041 0.00028 2.05942 R2 2.05983 0.00003 -0.00010 0.00028 0.00018 2.06001 R3 2.05817 0.00007 -0.00010 0.00034 0.00025 2.05842 R4 2.87650 -0.00017 -0.00048 0.00035 -0.00013 2.87638 R5 2.90605 0.00011 -0.00022 0.00055 0.00032 2.90638 R6 2.88470 -0.00004 -0.00050 0.00072 0.00022 2.88492 R7 2.69781 -0.00025 0.00022 -0.00082 -0.00060 2.69721 R8 2.06627 0.00006 -0.00010 0.00034 0.00024 2.06652 R9 2.06488 0.00003 -0.00017 0.00041 0.00023 2.06511 R10 2.88142 0.00001 -0.00016 0.00025 0.00008 2.88150 R11 2.06380 0.00009 -0.00016 0.00052 0.00036 2.06416 R12 2.06164 0.00001 -0.00020 0.00041 0.00021 2.06185 R13 2.85552 -0.00004 -0.00026 0.00029 0.00003 2.85555 R14 2.05994 0.00009 -0.00023 0.00064 0.00041 2.06035 R15 2.06025 0.00010 -0.00025 0.00068 0.00044 2.06069 R16 2.73382 -0.00016 0.00048 -0.00111 -0.00062 2.73320 R17 2.06084 0.00006 -0.00010 0.00033 0.00023 2.06107 R18 2.06276 0.00001 -0.00018 0.00038 0.00020 2.06296 R19 2.05842 0.00008 -0.00012 0.00041 0.00029 2.05871 R20 1.80940 0.00012 -0.00012 0.00044 0.00032 1.80972 R21 2.45672 0.00041 0.00049 -0.00015 0.00034 2.45706 A1 1.89623 0.00004 0.00013 0.00002 0.00014 1.89638 A2 1.89039 0.00003 0.00012 -0.00008 0.00004 1.89043 A3 1.92398 -0.00001 -0.00020 0.00029 0.00008 1.92406 A4 1.89736 0.00005 0.00010 0.00008 0.00018 1.89753 A5 1.93265 -0.00005 -0.00008 -0.00010 -0.00019 1.93247 A6 1.92237 -0.00004 -0.00006 -0.00019 -0.00025 1.92213 A7 1.90518 -0.00002 0.00001 -0.00018 -0.00017 1.90501 A8 1.92602 -0.00008 -0.00016 -0.00008 -0.00024 1.92577 A9 1.83682 0.00000 -0.00029 -0.00002 -0.00031 1.83651 A10 1.95353 0.00012 0.00049 -0.00001 0.00048 1.95402 A11 1.92090 -0.00003 0.00006 -0.00016 -0.00010 1.92080 A12 1.91784 0.00001 -0.00016 0.00044 0.00029 1.91812 A13 1.89297 0.00002 0.00000 0.00056 0.00056 1.89353 A14 1.87175 -0.00009 -0.00010 -0.00075 -0.00085 1.87090 A15 2.01220 0.00007 0.00028 -0.00052 -0.00024 2.01196 A16 1.86634 0.00002 0.00010 0.00000 0.00009 1.86643 A17 1.90898 -0.00001 0.00003 0.00047 0.00050 1.90948 A18 1.90604 -0.00001 -0.00031 0.00025 -0.00006 1.90598 A19 1.92402 0.00005 -0.00002 0.00029 0.00027 1.92429 A20 1.93429 0.00003 0.00013 -0.00017 -0.00004 1.93425 A21 1.93400 -0.00010 0.00001 -0.00049 -0.00048 1.93352 A22 1.87766 -0.00003 0.00027 -0.00061 -0.00034 1.87732 A23 1.89431 0.00003 -0.00017 0.00045 0.00028 1.89459 A24 1.89813 0.00004 -0.00022 0.00054 0.00032 1.89845 A25 1.95904 0.00004 0.00016 -0.00007 0.00010 1.95914 A26 1.95984 0.00002 0.00016 -0.00019 -0.00003 1.95981 A27 1.88404 -0.00019 -0.00024 -0.00051 -0.00074 1.88329 A28 1.90653 -0.00005 0.00041 -0.00092 -0.00051 1.90602 A29 1.87584 0.00008 -0.00028 0.00090 0.00062 1.87645 A30 1.87460 0.00009 -0.00027 0.00090 0.00063 1.87523 A31 1.93692 -0.00002 -0.00015 0.00017 0.00002 1.93693 A32 1.94668 -0.00002 0.00008 -0.00025 -0.00017 1.94651 A33 1.91752 -0.00003 -0.00020 0.00012 -0.00008 1.91744 A34 1.88174 0.00003 0.00016 0.00002 0.00017 1.88191 A35 1.89462 0.00002 0.00004 -0.00002 0.00002 1.89464 A36 1.88469 0.00002 0.00009 -0.00004 0.00005 1.88474 A37 1.90623 -0.00015 -0.00064 0.00017 -0.00047 1.90576 A38 1.95049 -0.00030 -0.00040 -0.00070 -0.00110 1.94938 D1 1.03467 -0.00005 0.00040 -0.00258 -0.00218 1.03249 D2 -3.09468 0.00003 0.00091 -0.00276 -0.00184 -3.09652 D3 -1.02657 0.00000 0.00048 -0.00229 -0.00181 -1.02837 D4 -1.06422 -0.00005 0.00042 -0.00271 -0.00229 -1.06651 D5 1.08962 0.00003 0.00094 -0.00290 -0.00196 1.08766 D6 -3.12546 0.00000 0.00051 -0.00243 -0.00192 -3.12738 D7 3.11972 -0.00005 0.00038 -0.00262 -0.00224 3.11749 D8 -1.00963 0.00003 0.00090 -0.00280 -0.00190 -1.01153 D9 1.05848 0.00000 0.00047 -0.00233 -0.00186 1.05662 D10 1.02812 0.00000 0.00260 0.00428 0.00688 1.03500 D11 -0.98176 0.00002 0.00254 0.00439 0.00693 -0.97483 D12 -3.10840 0.00005 0.00283 0.00498 0.00780 -3.10060 D13 -1.10929 0.00004 0.00247 0.00451 0.00698 -1.10231 D14 -3.11917 0.00006 0.00241 0.00462 0.00703 -3.11214 D15 1.03738 0.00009 0.00270 0.00520 0.00790 1.04528 D16 3.03583 -0.00003 0.00228 0.00407 0.00635 3.04219 D17 1.02595 -0.00001 0.00223 0.00418 0.00640 1.03236 D18 -1.10068 0.00002 0.00251 0.00476 0.00727 -1.09341 D19 -1.13109 -0.00002 -0.00125 -0.00262 -0.00387 -1.13496 D20 3.05356 -0.00004 -0.00140 -0.00259 -0.00399 3.04957 D21 0.96431 -0.00003 -0.00143 -0.00246 -0.00389 0.96042 D22 0.99440 -0.00002 -0.00101 -0.00291 -0.00392 0.99047 D23 -1.10414 -0.00004 -0.00117 -0.00287 -0.00404 -1.10818 D24 3.08980 -0.00004 -0.00119 -0.00275 -0.00394 3.08586 D25 3.13420 0.00002 -0.00071 -0.00281 -0.00352 3.13068 D26 1.03567 0.00000 -0.00086 -0.00277 -0.00364 1.03203 D27 -1.05358 0.00001 -0.00089 -0.00265 -0.00354 -1.05712 D28 -2.90592 0.00004 -0.00055 0.00252 0.00197 -2.90395 D29 1.32665 0.00008 -0.00043 0.00282 0.00239 1.32904 D30 -0.83233 -0.00005 -0.00098 0.00264 0.00166 -0.83067 D31 0.96901 -0.00006 0.00005 -0.00562 -0.00557 0.96344 D32 -1.10781 -0.00007 -0.00036 -0.00493 -0.00529 -1.11310 D33 3.06640 -0.00006 -0.00017 -0.00518 -0.00535 3.06105 D34 3.10714 0.00000 0.00027 -0.00488 -0.00461 3.10253 D35 1.03033 -0.00001 -0.00014 -0.00419 -0.00433 1.02600 D36 -1.07865 0.00000 0.00005 -0.00444 -0.00439 -1.08304 D37 -1.13907 0.00001 0.00022 -0.00447 -0.00425 -1.14332 D38 3.06730 0.00001 -0.00018 -0.00379 -0.00397 3.06333 D39 0.95832 0.00001 0.00000 -0.00403 -0.00403 0.95429 D40 -1.08558 0.00000 -0.00019 -0.00019 -0.00038 -1.08596 D41 1.07041 -0.00001 0.00061 -0.00161 -0.00100 1.06941 D42 3.13348 -0.00001 0.00022 -0.00094 -0.00072 3.13276 D43 1.02943 0.00001 -0.00032 0.00015 -0.00017 1.02927 D44 -3.09776 0.00000 0.00047 -0.00126 -0.00079 -3.09854 D45 -1.03468 0.00000 0.00009 -0.00059 -0.00051 -1.03519 D46 3.06734 0.00000 -0.00021 -0.00003 -0.00024 3.06710 D47 -1.05985 0.00000 0.00059 -0.00144 -0.00086 -1.06071 D48 1.00322 0.00000 0.00020 -0.00078 -0.00058 1.00264 D49 -3.12954 0.00000 0.00025 -0.00098 -0.00072 -3.13026 D50 1.03697 0.00001 0.00035 -0.00112 -0.00077 1.03620 D51 -1.01260 -0.00003 0.00015 -0.00098 -0.00083 -1.01343 Item Value Threshold Converged? Maximum Force 0.000408 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.018776 0.001800 NO RMS Displacement 0.005103 0.001200 NO Predicted change in Energy=-2.714037D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.828487 1.903384 0.474159 2 6 0 2.973853 1.061259 -0.202122 3 1 0 2.945783 1.428991 -1.227949 4 1 0 3.957482 0.634301 -0.010578 5 6 0 1.894413 0.012138 0.023661 6 6 0 0.514900 0.647359 -0.218922 7 1 0 0.481170 1.021662 -1.245868 8 1 0 0.439130 1.516370 0.439342 9 6 0 -0.677081 -0.271847 0.024671 10 1 0 -0.635518 -0.685306 1.034846 11 1 0 -0.670195 -1.109490 -0.674450 12 6 0 -1.976900 0.482486 -0.132975 13 1 0 -2.076226 1.290025 0.592801 14 1 0 -2.101446 0.886291 -1.138236 15 6 0 2.132636 -1.196779 -0.877659 16 1 0 2.027295 -0.926718 -1.929101 17 1 0 1.424020 -1.999855 -0.666280 18 1 0 3.138108 -1.584746 -0.718442 19 8 0 2.023448 -0.369742 1.392861 20 1 0 1.521372 -1.170944 1.544889 21 8 0 -3.061030 -0.446499 0.098473 22 8 0 -4.220928 0.126178 -0.032863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089799 0.000000 3 H 1.770870 1.090108 0.000000 4 H 1.766401 1.089269 1.771175 0.000000 5 C 2.156909 1.522112 2.163187 2.155113 0.000000 6 C 2.722251 2.493602 2.745592 3.448906 1.537989 7 H 3.040695 2.702673 2.498110 3.709546 2.151301 8 H 2.420747 2.653945 3.011777 3.655034 2.133858 9 C 4.150022 3.893319 4.193692 4.722449 2.587128 10 H 4.360622 4.196206 4.734576 4.891822 2.812379 11 H 4.757887 4.267826 4.452588 4.989682 2.884895 12 C 5.047703 4.984949 5.131047 5.937585 3.902925 13 H 4.944340 5.117376 5.343689 6.099153 4.209856 14 H 5.285691 5.163873 5.077114 6.168121 4.252180 15 C 3.452917 2.502545 2.771025 2.726673 1.526633 16 H 3.798295 2.798300 2.623852 3.137376 2.170804 17 H 4.302140 3.462347 3.793181 3.713105 2.178395 18 H 3.699353 2.700909 3.062547 2.469132 2.155814 19 O 2.580543 2.344143 3.309802 2.591955 1.427302 20 H 3.508063 3.185040 4.059217 3.407787 1.962900 21 O 6.352126 6.227641 6.431070 7.102079 4.977183 22 O 7.287646 7.257266 7.381551 8.194210 6.116665 6 7 8 9 10 6 C 0.000000 7 H 1.093553 0.000000 8 H 1.092809 1.756825 0.000000 9 C 1.524827 2.151507 2.148395 0.000000 10 H 2.161341 3.059803 2.521284 1.092305 0.000000 11 H 2.167597 2.488769 3.060438 1.091084 1.761485 12 C 2.498727 2.751609 2.689547 1.511092 2.127640 13 H 2.790313 3.161171 2.530178 2.172515 2.484548 14 H 2.783431 2.588400 3.056186 2.173120 3.056329 15 C 2.540050 2.790054 3.458848 3.092606 3.403228 16 H 2.773044 2.579437 3.755059 3.399961 3.991721 17 H 2.834497 3.217834 3.815265 2.806788 2.977175 18 H 3.480378 3.759103 4.271049 4.102632 4.257143 19 O 2.430650 3.358202 2.641340 3.028925 2.701454 20 H 2.725848 3.698360 3.100829 2.820042 2.268957 21 O 3.752937 4.063242 4.027427 2.391476 2.610925 22 O 4.768051 4.937915 4.885873 3.566593 3.828012 11 12 13 14 15 11 H 0.000000 12 C 2.129569 0.000000 13 H 3.056227 1.090292 0.000000 14 H 2.499344 1.090468 1.777674 0.000000 15 C 2.811543 4.501419 5.104994 4.725942 0.000000 16 H 2.980605 4.609285 5.302153 4.578097 1.090669 17 H 2.275643 4.244136 4.965916 4.580556 1.091672 18 H 3.838095 5.547930 6.096962 5.808199 1.089423 19 O 3.475157 4.365461 4.494691 4.999882 2.418920 20 H 3.119649 4.217460 4.461564 4.955420 2.498609 21 O 2.598665 1.446347 2.056627 2.055865 5.337595 22 O 3.813951 2.274344 2.519076 2.508352 6.544591 16 17 18 19 20 16 H 0.000000 17 H 1.763599 0.000000 18 H 1.769915 1.764407 0.000000 19 O 3.368333 2.693816 2.678863 0.000000 20 H 3.519121 2.363438 2.812069 0.957663 0.000000 21 O 5.498429 4.807643 6.355491 5.247213 4.859563 22 O 6.613971 6.065202 7.586349 6.424240 6.094739 21 22 21 O 0.000000 22 O 1.300220 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 -2.825541 -1.901069 0.466893 2 6 0 -2.968804 -1.057845 -0.208467 3 1 0 -2.938573 -1.424063 -1.234774 4 1 0 -3.952609 -0.630555 -0.018576 5 6 0 -1.889237 -0.009740 0.021397 6 6 0 -0.509560 -0.645466 -0.218921 7 1 0 -0.473671 -1.018257 -1.246343 8 1 0 -0.435868 -1.515505 0.438219 9 6 0 0.682425 0.272626 0.028822 10 1 0 0.638766 0.684604 1.039513 11 1 0 0.677691 1.111316 -0.669062 12 6 0 1.982135 -0.482287 -0.126923 13 1 0 2.079265 -1.290971 0.597876 14 1 0 2.108771 -0.884670 -1.132493 15 6 0 -2.124604 1.200670 -0.878669 16 1 0 -2.016982 0.932112 -1.930265 17 1 0 -1.415981 2.002984 -0.664441 18 1 0 -3.130201 1.589030 -0.721216 19 8 0 -2.021224 0.370177 1.390862 20 1 0 -1.519003 1.170836 1.545255 21 8 0 3.066303 0.445670 0.108437 22 8 0 4.226146 -0.127540 -0.021052 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1121843 0.5775144 0.5695705 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 475.9677686532 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 = 475.9534805540 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.70D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r027-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000301 -0.000306 -0.000171 Ang= -0.05 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) = -462.045017398 A.U. after 13 cycles NFock= 13 Conv=0.95D-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 -0.000001992 -0.000034323 -0.000016004 2 6 0.000000234 -0.000029046 -0.000016826 3 1 -0.000011813 -0.000009105 0.000016138 4 1 -0.000025312 -0.000007987 -0.000001617 5 6 0.000037193 -0.000036718 0.000033434 6 6 -0.000011050 0.000037376 -0.000004264 7 1 -0.000001470 -0.000026916 0.000036354 8 1 -0.000013167 -0.000032871 -0.000012924 9 6 0.000050195 0.000013560 -0.000002748 10 1 -0.000014466 0.000046127 -0.000048323 11 1 -0.000005887 0.000027225 0.000003925 12 6 0.000021474 -0.000055286 0.000011209 13 1 0.000004868 -0.000046152 -0.000027361 14 1 0.000006006 -0.000019271 0.000040533 15 6 0.000001104 0.000037735 -0.000000037 16 1 0.000002582 0.000009169 0.000041976 17 1 -0.000008295 0.000031381 0.000010926 18 1 -0.000019002 0.000011488 -0.000000408 19 8 -0.000015944 0.000003473 -0.000006277 20 1 0.000053737 0.000024794 -0.000038069 21 8 0.000295710 -0.000063586 -0.000000807 22 8 -0.000344704 0.000118935 -0.000018829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000344704 RMS 0.000063292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000362045 RMS 0.000044419 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= -2.10D-06 DEPred=-2.71D-06 R= 7.73D-01 TightC=F SS= 1.41D+00 RLast= 2.90D-02 DXNew= 5.0601D-01 8.7022D-02 Trust test= 7.73D-01 RLast= 2.90D-02 DXMaxT set to 3.01D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00246 0.00286 0.00346 0.00412 0.00494 Eigenvalues --- 0.00833 0.01043 0.03440 0.03752 0.04281 Eigenvalues --- 0.04756 0.04882 0.05215 0.05315 0.05448 Eigenvalues --- 0.05578 0.05589 0.05668 0.06232 0.06808 Eigenvalues --- 0.08074 0.08714 0.11271 0.11927 0.12410 Eigenvalues --- 0.13572 0.15857 0.15993 0.16000 0.16000 Eigenvalues --- 0.16004 0.16009 0.16150 0.16230 0.17027 Eigenvalues --- 0.21804 0.22566 0.23261 0.26688 0.28153 Eigenvalues --- 0.29110 0.29855 0.30067 0.30726 0.33897 Eigenvalues --- 0.34000 0.34079 0.34117 0.34183 0.34260 Eigenvalues --- 0.34274 0.34326 0.34329 0.34354 0.34405 Eigenvalues --- 0.34989 0.36913 0.39299 0.53101 0.59048 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.49895796D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.78580 0.18191 0.02371 0.00858 Iteration 1 RMS(Cart)= 0.00188618 RMS(Int)= 0.00000139 Iteration 2 RMS(Cart)= 0.00000184 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05942 -0.00004 -0.00008 0.00004 -0.00004 2.05938 R2 2.06001 -0.00002 -0.00005 0.00004 -0.00001 2.05999 R3 2.05842 -0.00002 -0.00007 0.00006 0.00000 2.05842 R4 2.87638 -0.00008 -0.00006 -0.00018 -0.00024 2.87614 R5 2.90638 0.00002 -0.00013 0.00026 0.00013 2.90651 R6 2.88492 -0.00011 -0.00014 -0.00010 -0.00024 2.88467 R7 2.69721 -0.00005 0.00018 -0.00035 -0.00017 2.69704 R8 2.06652 -0.00004 -0.00007 0.00001 -0.00006 2.06646 R9 2.06511 -0.00003 -0.00008 0.00004 -0.00004 2.06507 R10 2.88150 -0.00003 -0.00005 0.00000 -0.00005 2.88145 R11 2.06416 -0.00006 -0.00010 0.00002 -0.00009 2.06407 R12 2.06185 -0.00002 -0.00007 0.00005 -0.00002 2.06183 R13 2.85555 -0.00002 -0.00006 0.00003 -0.00003 2.85552 R14 2.06035 -0.00005 -0.00012 0.00007 -0.00006 2.06030 R15 2.06069 -0.00004 -0.00013 0.00010 -0.00003 2.06065 R16 2.73320 0.00000 0.00023 -0.00032 -0.00008 2.73312 R17 2.06107 -0.00004 -0.00006 0.00001 -0.00005 2.06102 R18 2.06296 -0.00002 -0.00007 0.00006 -0.00001 2.06296 R19 2.05871 -0.00002 -0.00008 0.00008 0.00000 2.05871 R20 1.80972 -0.00006 -0.00008 0.00005 -0.00003 1.80969 R21 2.45706 0.00036 0.00004 0.00050 0.00055 2.45761 A1 1.89638 0.00001 0.00000 0.00009 0.00008 1.89646 A2 1.89043 0.00001 0.00002 0.00005 0.00007 1.89050 A3 1.92406 -0.00001 -0.00005 0.00002 -0.00003 1.92403 A4 1.89753 0.00002 -0.00002 0.00012 0.00011 1.89764 A5 1.93247 -0.00001 0.00002 -0.00010 -0.00008 1.93239 A6 1.92213 -0.00002 0.00003 -0.00017 -0.00014 1.92199 A7 1.90501 0.00003 0.00005 0.00004 0.00009 1.90510 A8 1.92577 -0.00001 0.00004 -0.00028 -0.00024 1.92554 A9 1.83651 -0.00001 0.00002 -0.00007 -0.00005 1.83646 A10 1.95402 -0.00004 -0.00004 -0.00012 -0.00015 1.95386 A11 1.92080 0.00003 0.00002 0.00029 0.00031 1.92111 A12 1.91812 0.00001 -0.00009 0.00014 0.00005 1.91817 A13 1.89353 0.00000 -0.00012 0.00004 -0.00009 1.89344 A14 1.87090 0.00002 0.00018 -0.00005 0.00012 1.87102 A15 2.01196 -0.00001 0.00006 -0.00010 -0.00004 2.01192 A16 1.86643 0.00000 0.00001 0.00009 0.00010 1.86653 A17 1.90948 -0.00001 -0.00010 -0.00012 -0.00022 1.90926 A18 1.90598 0.00001 -0.00002 0.00016 0.00014 1.90612 A19 1.92429 -0.00001 -0.00006 0.00012 0.00006 1.92434 A20 1.93425 -0.00002 0.00003 -0.00010 -0.00007 1.93418 A21 1.93352 0.00006 0.00009 0.00004 0.00013 1.93365 A22 1.87732 0.00002 0.00012 -0.00005 0.00007 1.87739 A23 1.89459 -0.00003 -0.00008 -0.00001 -0.00009 1.89450 A24 1.89845 -0.00002 -0.00010 0.00000 -0.00010 1.89836 A25 1.95914 -0.00002 0.00002 -0.00010 -0.00008 1.95906 A26 1.95981 -0.00001 0.00005 -0.00008 -0.00003 1.95977 A27 1.88329 0.00007 0.00007 0.00008 0.00015 1.88344 A28 1.90602 0.00001 0.00019 -0.00026 -0.00007 1.90595 A29 1.87645 -0.00002 -0.00018 0.00021 0.00003 1.87648 A30 1.87523 -0.00002 -0.00018 0.00020 0.00002 1.87525 A31 1.93693 -0.00002 -0.00003 -0.00008 -0.00011 1.93683 A32 1.94651 -0.00004 0.00004 -0.00025 -0.00021 1.94629 A33 1.91744 0.00001 -0.00002 0.00005 0.00004 1.91748 A34 1.88191 0.00002 -0.00001 0.00011 0.00010 1.88201 A35 1.89464 0.00001 0.00001 0.00007 0.00007 1.89471 A36 1.88474 0.00002 0.00001 0.00011 0.00012 1.88487 A37 1.90576 -0.00004 -0.00004 -0.00022 -0.00026 1.90550 A38 1.94938 0.00012 0.00010 0.00014 0.00024 1.94962 D1 1.03249 0.00003 0.00054 -0.00013 0.00041 1.03291 D2 -3.09652 -0.00001 0.00056 -0.00043 0.00012 -3.09640 D3 -1.02837 -0.00001 0.00048 -0.00045 0.00003 -1.02834 D4 -1.06651 0.00003 0.00056 -0.00018 0.00038 -1.06613 D5 1.08766 -0.00001 0.00058 -0.00049 0.00009 1.08775 D6 -3.12738 -0.00001 0.00051 -0.00051 0.00000 -3.12738 D7 3.11749 0.00003 0.00055 -0.00016 0.00039 3.11788 D8 -1.01153 -0.00001 0.00056 -0.00046 0.00010 -1.01143 D9 1.05662 -0.00001 0.00049 -0.00048 0.00001 1.05663 D10 1.03500 -0.00001 -0.00103 -0.00172 -0.00275 1.03225 D11 -0.97483 -0.00002 -0.00107 -0.00182 -0.00289 -0.97772 D12 -3.10060 -0.00004 -0.00121 -0.00192 -0.00313 -3.10373 D13 -1.10231 0.00001 -0.00109 -0.00132 -0.00241 -1.10472 D14 -3.11214 -0.00001 -0.00113 -0.00141 -0.00255 -3.11469 D15 1.04528 -0.00002 -0.00127 -0.00152 -0.00279 1.04249 D16 3.04219 0.00001 -0.00097 -0.00162 -0.00258 3.03960 D17 1.03236 -0.00001 -0.00101 -0.00172 -0.00273 1.02963 D18 -1.09341 -0.00002 -0.00115 -0.00182 -0.00297 -1.09638 D19 -1.13496 -0.00001 0.00070 -0.00080 -0.00011 -1.13507 D20 3.04957 0.00000 0.00070 -0.00072 -0.00001 3.04956 D21 0.96042 0.00000 0.00067 -0.00073 -0.00006 0.96036 D22 0.99047 -0.00001 0.00076 -0.00103 -0.00027 0.99020 D23 -1.10818 0.00000 0.00077 -0.00094 -0.00017 -1.10835 D24 3.08586 0.00000 0.00074 -0.00096 -0.00022 3.08564 D25 3.13068 0.00001 0.00070 -0.00064 0.00006 3.13074 D26 1.03203 0.00002 0.00071 -0.00056 0.00015 1.03219 D27 -1.05712 0.00001 0.00068 -0.00057 0.00011 -1.05701 D28 -2.90395 0.00004 -0.00054 0.00253 0.00199 -2.90196 D29 1.32904 0.00000 -0.00061 0.00237 0.00176 1.33080 D30 -0.83067 0.00003 -0.00053 0.00223 0.00170 -0.82897 D31 0.96344 0.00002 0.00127 -0.00111 0.00015 0.96359 D32 -1.11310 0.00001 0.00114 -0.00106 0.00007 -1.11302 D33 3.06105 0.00002 0.00118 -0.00102 0.00016 3.06121 D34 3.10253 0.00000 0.00107 -0.00123 -0.00016 3.10237 D35 1.02600 -0.00001 0.00094 -0.00118 -0.00024 1.02575 D36 -1.08304 0.00000 0.00098 -0.00114 -0.00016 -1.08320 D37 -1.14332 0.00000 0.00101 -0.00110 -0.00009 -1.14340 D38 3.06333 -0.00001 0.00088 -0.00105 -0.00016 3.06317 D39 0.95429 0.00000 0.00093 -0.00101 -0.00008 0.95421 D40 -1.08596 0.00000 0.00003 -0.00058 -0.00055 -1.08651 D41 1.06941 -0.00001 0.00033 -0.00107 -0.00074 1.06868 D42 3.13276 -0.00001 0.00019 -0.00082 -0.00063 3.13213 D43 1.02927 0.00000 -0.00004 -0.00042 -0.00046 1.02881 D44 -3.09854 0.00000 0.00026 -0.00091 -0.00065 -3.09919 D45 -1.03519 0.00000 0.00012 -0.00066 -0.00054 -1.03573 D46 3.06710 0.00000 0.00000 -0.00048 -0.00048 3.06663 D47 -1.06071 -0.00001 0.00031 -0.00097 -0.00066 -1.06137 D48 1.00264 0.00000 0.00016 -0.00072 -0.00056 1.00209 D49 -3.13026 -0.00001 0.00020 -0.00088 -0.00068 -3.13094 D50 1.03620 -0.00001 0.00024 -0.00092 -0.00068 1.03552 D51 -1.01343 0.00000 0.00020 -0.00083 -0.00062 -1.01405 Item Value Threshold Converged? Maximum Force 0.000362 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.005833 0.001800 NO RMS Displacement 0.001886 0.001200 NO Predicted change in Energy=-4.546094D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.829913 1.903542 0.472517 2 6 0 2.974116 1.060936 -0.203382 3 1 0 2.944977 1.427930 -1.229437 4 1 0 3.957698 0.633510 -0.012649 5 6 0 1.894530 0.012564 0.024334 6 6 0 0.514944 0.648038 -0.217615 7 1 0 0.481501 1.023847 -1.243987 8 1 0 0.438756 1.515969 0.441989 9 6 0 -0.676918 -0.271845 0.023824 10 1 0 -0.635784 -0.687060 1.033248 11 1 0 -0.669491 -1.108191 -0.676822 12 6 0 -1.976920 0.482294 -0.133086 13 1 0 -2.077014 1.288147 0.594412 14 1 0 -2.100793 0.888401 -1.137483 15 6 0 2.131497 -1.196870 -0.876405 16 1 0 2.025072 -0.927339 -1.927846 17 1 0 1.422773 -1.999486 -0.663665 18 1 0 3.137027 -1.585021 -0.718013 19 8 0 2.025001 -0.368377 1.393564 20 1 0 1.524122 -1.170216 1.546104 21 8 0 -3.060945 -0.447482 0.095386 22 8 0 -4.221288 0.125229 -0.034728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089779 0.000000 3 H 1.770902 1.090102 0.000000 4 H 1.766427 1.089268 1.771236 0.000000 5 C 2.156759 1.521988 2.163017 2.154902 0.000000 6 C 2.722435 2.493634 2.745373 3.448880 1.538058 7 H 3.038962 2.701364 2.496440 3.708436 2.151274 8 H 2.422556 2.655487 3.013728 3.656280 2.133996 9 C 4.151084 3.893325 4.192616 4.722358 2.587128 10 H 4.363105 4.197156 4.734424 4.892635 2.812448 11 H 4.757872 4.266747 4.449907 4.988539 2.884772 12 C 5.048995 4.985231 5.130427 5.937765 3.903018 13 H 4.946868 5.118790 5.344750 6.100395 4.210138 14 H 5.285307 5.163043 5.075366 6.167295 4.252001 15 C 3.452525 2.502130 2.770552 2.726054 1.526504 16 H 3.797816 2.797803 2.623222 3.136762 2.170591 17 H 4.301695 3.461894 3.792675 3.712456 2.178128 18 H 3.698885 2.700458 3.062077 2.468384 2.155727 19 O 2.580277 2.343927 3.309563 2.591627 1.427211 20 H 3.507943 3.184528 4.058671 3.406674 1.962639 21 O 6.353877 6.227885 6.429886 7.102222 4.977291 22 O 7.289659 7.257950 7.381037 8.194794 6.117140 6 7 8 9 10 6 C 0.000000 7 H 1.093522 0.000000 8 H 1.092788 1.756851 0.000000 9 C 1.524800 2.151301 2.148457 0.000000 10 H 2.161323 3.059628 2.521420 1.092259 0.000000 11 H 2.167510 2.488382 3.060419 1.091071 1.761484 12 C 2.498801 2.751584 2.689737 1.511076 2.127527 13 H 2.790587 3.161576 2.530658 2.172421 2.484183 14 H 2.783166 2.588036 3.055794 2.173067 3.056206 15 C 2.539869 2.790911 3.458762 3.090839 3.400665 16 H 2.772578 2.580194 3.755299 3.396975 3.988228 17 H 2.834166 3.219209 3.814339 2.804655 2.973152 18 H 3.480268 3.759609 4.271114 4.101334 4.255273 19 O 2.430898 3.358177 2.640536 3.030820 2.703915 20 H 2.726754 3.699402 3.100432 2.822939 2.271928 21 O 3.753015 4.062961 4.027801 2.391559 2.611205 22 O 4.768509 4.938223 4.886453 3.567023 3.828345 11 12 13 14 15 11 H 0.000000 12 C 2.129475 0.000000 13 H 3.056075 1.090262 0.000000 14 H 2.499442 1.090449 1.777589 0.000000 15 C 2.809490 4.500135 5.103938 4.725335 0.000000 16 H 2.976312 4.606970 5.300686 4.576499 1.090642 17 H 2.274236 4.242483 4.963849 4.580383 1.091669 18 H 3.836488 5.546926 6.096210 5.807627 1.089422 19 O 3.477658 4.366884 4.495469 5.000786 2.418781 20 H 3.123650 4.219925 4.462897 4.957777 2.497632 21 O 2.598441 1.446304 2.056588 2.055831 5.335487 22 O 3.814299 2.274721 2.519148 2.508984 6.543260 16 17 18 19 20 16 H 0.000000 17 H 1.763637 0.000000 18 H 1.769940 1.764484 0.000000 19 O 3.368116 2.693582 2.678728 0.000000 20 H 3.518276 2.362422 2.810649 0.957649 0.000000 21 O 5.494661 4.805061 6.353777 5.249607 4.863103 22 O 6.611264 6.063448 7.585291 6.426491 6.098110 21 22 21 O 0.000000 22 O 1.300509 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 -2.827490 -1.900776 0.463793 2 6 0 -2.969108 -1.056861 -0.211019 3 1 0 -2.937418 -1.422074 -1.237634 4 1 0 -3.952859 -0.628947 -0.022272 5 6 0 -1.889285 -0.009797 0.021547 6 6 0 -0.509562 -0.646002 -0.217681 7 1 0 -0.473574 -1.020032 -1.244616 8 1 0 -0.435934 -1.515156 0.440602 9 6 0 0.682390 0.272454 0.028695 10 1 0 0.638791 0.685927 1.038730 11 1 0 0.677611 1.110038 -0.670495 12 6 0 1.982195 -0.482498 -0.125926 13 1 0 2.079590 -1.289713 0.600427 14 1 0 2.108525 -0.886940 -1.130688 15 6 0 -2.122735 1.201418 -0.877716 16 1 0 -2.013607 0.933648 -1.929330 17 1 0 -1.413937 2.003063 -0.661591 18 1 0 -3.128378 1.590133 -0.721439 19 8 0 -2.023251 0.368843 1.391078 20 1 0 -1.522131 1.169991 1.546423 21 8 0 3.066354 0.445965 0.107201 22 8 0 4.226577 -0.127489 -0.020693 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1128949 0.5774496 0.5695044 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 475.9629031666 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 = 475.9486132355 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.70D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r027-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000233 0.000101 0.000036 Ang= -0.03 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) = -462.045017903 A.U. after 12 cycles NFock= 12 Conv=0.60D-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 0.000004141 -0.000012960 -0.000013156 2 6 0.000015011 0.000021979 -0.000024558 3 1 0.000004566 0.000002106 0.000018130 4 1 -0.000020233 0.000007622 -0.000001280 5 6 0.000038680 0.000010872 -0.000025886 6 6 0.000003593 0.000002611 0.000007647 7 1 0.000004372 -0.000012726 0.000021446 8 1 0.000002013 -0.000020738 -0.000010213 9 6 0.000012143 -0.000000090 0.000006060 10 1 0.000002886 0.000014562 -0.000019352 11 1 -0.000004373 0.000021661 0.000009006 12 6 -0.000011540 0.000007351 0.000004951 13 1 -0.000001658 -0.000028192 -0.000014775 14 1 0.000005529 -0.000015633 0.000022212 15 6 -0.000008215 -0.000011107 0.000003430 16 1 -0.000000091 -0.000003202 0.000021921 17 1 0.000010113 0.000009156 -0.000008386 18 1 -0.000020824 0.000007997 -0.000005225 19 8 -0.000082370 -0.000032360 0.000016485 20 1 0.000040402 0.000016220 -0.000000140 21 8 0.000070283 -0.000017453 -0.000007047 22 8 -0.000064429 0.000032324 -0.000001271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082370 RMS 0.000021793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072143 RMS 0.000013207 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= -5.05D-07 DEPred=-4.55D-07 R= 1.11D+00 Trust test= 1.11D+00 RLast= 9.22D-03 DXMaxT set to 3.01D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00223 0.00288 0.00346 0.00425 0.00473 Eigenvalues --- 0.00768 0.00927 0.03466 0.03750 0.04397 Eigenvalues --- 0.04752 0.04879 0.05225 0.05315 0.05455 Eigenvalues --- 0.05580 0.05592 0.05667 0.06236 0.07130 Eigenvalues --- 0.08089 0.08723 0.11270 0.11942 0.12418 Eigenvalues --- 0.13575 0.15830 0.15968 0.16000 0.16001 Eigenvalues --- 0.16005 0.16008 0.16146 0.16727 0.17558 Eigenvalues --- 0.21756 0.22449 0.23578 0.26675 0.28171 Eigenvalues --- 0.28991 0.29786 0.30488 0.31493 0.33876 Eigenvalues --- 0.34000 0.34095 0.34118 0.34184 0.34254 Eigenvalues --- 0.34322 0.34328 0.34342 0.34354 0.34418 Eigenvalues --- 0.34852 0.36692 0.39617 0.53156 0.54668 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-4.33955804D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.18603 -0.16775 -0.01596 -0.00211 -0.00021 Iteration 1 RMS(Cart)= 0.00077984 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05938 -0.00002 0.00000 -0.00005 -0.00005 2.05934 R2 2.05999 -0.00002 0.00000 -0.00004 -0.00004 2.05995 R3 2.05842 -0.00002 0.00001 -0.00006 -0.00005 2.05837 R4 2.87614 0.00002 -0.00004 0.00008 0.00004 2.87618 R5 2.90651 -0.00003 0.00003 -0.00007 -0.00004 2.90647 R6 2.88467 -0.00001 -0.00004 -0.00002 -0.00006 2.88462 R7 2.69704 0.00002 -0.00005 -0.00001 -0.00005 2.69699 R8 2.06646 -0.00002 -0.00001 -0.00007 -0.00008 2.06638 R9 2.06507 -0.00002 0.00000 -0.00006 -0.00006 2.06501 R10 2.88145 -0.00002 -0.00001 -0.00006 -0.00007 2.88138 R11 2.06407 -0.00002 -0.00001 -0.00006 -0.00007 2.06400 R12 2.06183 -0.00002 0.00000 -0.00006 -0.00006 2.06177 R13 2.85552 -0.00001 0.00000 -0.00002 -0.00002 2.85550 R14 2.06030 -0.00003 0.00000 -0.00007 -0.00008 2.06022 R15 2.06065 -0.00003 0.00000 -0.00006 -0.00005 2.06060 R16 2.73312 -0.00002 -0.00003 -0.00012 -0.00015 2.73296 R17 2.06102 -0.00002 0.00000 -0.00006 -0.00007 2.06095 R18 2.06296 -0.00001 0.00000 -0.00003 -0.00003 2.06293 R19 2.05871 -0.00002 0.00001 -0.00006 -0.00005 2.05866 R20 1.80969 -0.00003 0.00000 -0.00006 -0.00005 1.80964 R21 2.45761 0.00007 0.00010 0.00015 0.00025 2.45786 A1 1.89646 -0.00001 0.00002 -0.00004 -0.00003 1.89643 A2 1.89050 0.00000 0.00001 -0.00003 -0.00002 1.89048 A3 1.92403 0.00000 0.00000 0.00002 0.00002 1.92405 A4 1.89764 0.00000 0.00002 0.00001 0.00004 1.89768 A5 1.93239 0.00001 -0.00002 0.00009 0.00008 1.93247 A6 1.92199 -0.00001 -0.00003 -0.00006 -0.00009 1.92190 A7 1.90510 0.00000 0.00001 0.00000 0.00001 1.90511 A8 1.92554 0.00000 -0.00005 0.00009 0.00005 1.92558 A9 1.83646 0.00002 -0.00001 0.00026 0.00025 1.83671 A10 1.95386 0.00000 -0.00003 -0.00008 -0.00011 1.95375 A11 1.92111 -0.00002 0.00006 -0.00026 -0.00020 1.92091 A12 1.91817 0.00000 0.00002 0.00000 0.00002 1.91819 A13 1.89344 0.00000 -0.00001 0.00001 0.00001 1.89344 A14 1.87102 0.00000 0.00001 -0.00007 -0.00006 1.87096 A15 2.01192 0.00000 -0.00002 -0.00005 -0.00007 2.01184 A16 1.86653 0.00000 0.00002 0.00007 0.00009 1.86662 A17 1.90926 0.00000 -0.00003 0.00004 0.00000 1.90927 A18 1.90612 0.00000 0.00003 0.00002 0.00004 1.90617 A19 1.92434 -0.00001 0.00002 -0.00002 0.00000 1.92434 A20 1.93418 -0.00001 -0.00002 -0.00006 -0.00008 1.93410 A21 1.93365 0.00002 0.00001 0.00009 0.00011 1.93376 A22 1.87739 0.00001 0.00000 0.00003 0.00003 1.87742 A23 1.89450 -0.00001 -0.00001 0.00000 0.00000 1.89450 A24 1.89836 -0.00001 -0.00001 -0.00005 -0.00006 1.89830 A25 1.95906 0.00000 -0.00002 -0.00002 -0.00003 1.95902 A26 1.95977 -0.00001 -0.00001 -0.00005 -0.00006 1.95971 A27 1.88344 0.00002 0.00002 0.00007 0.00009 1.88353 A28 1.90595 0.00001 -0.00003 0.00001 -0.00002 1.90593 A29 1.87648 -0.00001 0.00002 0.00000 0.00002 1.87650 A30 1.87525 -0.00001 0.00002 0.00000 0.00002 1.87527 A31 1.93683 -0.00001 -0.00002 -0.00005 -0.00007 1.93676 A32 1.94629 0.00001 -0.00004 0.00003 -0.00001 1.94629 A33 1.91748 0.00000 0.00001 0.00003 0.00004 1.91752 A34 1.88201 0.00000 0.00002 -0.00003 -0.00001 1.88200 A35 1.89471 0.00000 0.00001 0.00000 0.00002 1.89473 A36 1.88487 0.00000 0.00002 0.00001 0.00003 1.88490 A37 1.90550 0.00002 -0.00005 0.00016 0.00011 1.90561 A38 1.94962 0.00000 0.00003 -0.00002 0.00001 1.94963 D1 1.03291 0.00000 0.00003 -0.00015 -0.00012 1.03279 D2 -3.09640 0.00000 -0.00002 -0.00019 -0.00021 -3.09661 D3 -1.02834 0.00001 -0.00003 0.00001 -0.00003 -1.02837 D4 -1.06613 0.00000 0.00002 -0.00017 -0.00015 -1.06628 D5 1.08775 0.00000 -0.00003 -0.00021 -0.00024 1.08751 D6 -3.12738 0.00001 -0.00004 -0.00001 -0.00006 -3.12743 D7 3.11788 -0.00001 0.00003 -0.00021 -0.00018 3.11769 D8 -1.01143 0.00000 -0.00003 -0.00025 -0.00028 -1.01171 D9 1.05663 0.00000 -0.00004 -0.00005 -0.00009 1.05654 D10 1.03225 0.00000 -0.00042 -0.00014 -0.00055 1.03170 D11 -0.97772 0.00000 -0.00044 -0.00018 -0.00062 -0.97835 D12 -3.10373 0.00000 -0.00047 -0.00012 -0.00059 -3.10432 D13 -1.10472 0.00000 -0.00035 -0.00020 -0.00055 -1.10527 D14 -3.11469 -0.00001 -0.00037 -0.00025 -0.00062 -3.11531 D15 1.04249 0.00000 -0.00041 -0.00018 -0.00059 1.04190 D16 3.03960 0.00001 -0.00039 0.00004 -0.00035 3.03925 D17 1.02963 0.00001 -0.00042 -0.00001 -0.00043 1.02921 D18 -1.09638 0.00001 -0.00045 0.00006 -0.00039 -1.09677 D19 -1.13507 0.00001 -0.00007 -0.00007 -0.00014 -1.13521 D20 3.04956 0.00001 -0.00006 -0.00002 -0.00008 3.04948 D21 0.96036 0.00001 -0.00006 -0.00008 -0.00014 0.96022 D22 0.99020 0.00001 -0.00011 -0.00006 -0.00017 0.99004 D23 -1.10835 0.00001 -0.00009 -0.00001 -0.00010 -1.10845 D24 3.08564 0.00001 -0.00010 -0.00007 -0.00016 3.08548 D25 3.13074 -0.00001 -0.00004 -0.00044 -0.00049 3.13026 D26 1.03219 -0.00001 -0.00003 -0.00039 -0.00042 1.03177 D27 -1.05701 -0.00001 -0.00003 -0.00045 -0.00048 -1.05749 D28 -2.90196 0.00001 0.00041 0.00157 0.00198 -2.89999 D29 1.33080 0.00001 0.00037 0.00155 0.00192 1.33272 D30 -0.82897 0.00002 0.00036 0.00183 0.00218 -0.82678 D31 0.96359 0.00000 -0.00007 -0.00091 -0.00099 0.96261 D32 -1.11302 0.00000 -0.00008 -0.00090 -0.00098 -1.11400 D33 3.06121 0.00000 -0.00006 -0.00086 -0.00092 3.06028 D34 3.10237 0.00000 -0.00012 -0.00091 -0.00102 3.10134 D35 1.02575 0.00000 -0.00012 -0.00089 -0.00102 1.02474 D36 -1.08320 0.00000 -0.00011 -0.00085 -0.00096 -1.08416 D37 -1.14340 0.00000 -0.00009 -0.00080 -0.00089 -1.14429 D38 3.06317 0.00000 -0.00010 -0.00079 -0.00088 3.06229 D39 0.95421 0.00000 -0.00009 -0.00075 -0.00083 0.95338 D40 -1.08651 0.00000 -0.00011 -0.00057 -0.00068 -1.08719 D41 1.06868 0.00000 -0.00016 -0.00062 -0.00078 1.06790 D42 3.13213 0.00000 -0.00013 -0.00060 -0.00074 3.13139 D43 1.02881 0.00000 -0.00009 -0.00053 -0.00062 1.02819 D44 -3.09919 0.00000 -0.00014 -0.00058 -0.00072 -3.09991 D45 -1.03573 0.00000 -0.00011 -0.00057 -0.00068 -1.03641 D46 3.06663 0.00000 -0.00009 -0.00052 -0.00061 3.06602 D47 -1.06137 0.00000 -0.00014 -0.00057 -0.00071 -1.06208 D48 1.00209 0.00000 -0.00012 -0.00056 -0.00067 1.00141 D49 -3.13094 0.00000 -0.00014 -0.00072 -0.00087 -3.13181 D50 1.03552 -0.00001 -0.00015 -0.00074 -0.00088 1.03463 D51 -1.01405 0.00000 -0.00013 -0.00075 -0.00088 -1.01493 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002712 0.001800 NO RMS Displacement 0.000780 0.001200 YES Predicted change in Energy=-9.984677D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.829887 1.903947 0.471773 2 6 0 2.974150 1.060998 -0.203644 3 1 0 2.945268 1.427484 -1.229864 4 1 0 3.957619 0.633586 -0.012455 5 6 0 1.894479 0.012762 0.024449 6 6 0 0.514954 0.648170 -0.217873 7 1 0 0.481794 1.024028 -1.244193 8 1 0 0.438554 1.515976 0.441817 9 6 0 -0.676837 -0.271861 0.023122 10 1 0 -0.635411 -0.687934 1.032143 11 1 0 -0.669568 -1.107555 -0.678258 12 6 0 -1.976937 0.482290 -0.132798 13 1 0 -2.077156 1.287069 0.595810 14 1 0 -2.100712 0.889831 -1.136594 15 6 0 2.131315 -1.197024 -0.875800 16 1 0 2.024752 -0.927868 -1.927285 17 1 0 1.422570 -1.999502 -0.662680 18 1 0 3.136826 -1.585146 -0.717403 19 8 0 2.024472 -0.367724 1.393822 20 1 0 1.524950 -1.170412 1.546159 21 8 0 -3.060852 -0.447848 0.094203 22 8 0 -4.221345 0.125253 -0.034192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089754 0.000000 3 H 1.770847 1.090080 0.000000 4 H 1.766373 1.089241 1.771218 0.000000 5 C 2.156772 1.522010 2.163075 2.154838 0.000000 6 C 2.722407 2.493647 2.745520 3.448819 1.538035 7 H 3.038476 2.701102 2.496335 3.708232 2.151229 8 H 2.422786 2.655724 3.014293 3.656336 2.133908 9 C 4.151210 3.893282 4.192540 4.722211 2.587021 10 H 4.363502 4.197006 4.734229 4.892190 2.811897 11 H 4.757930 4.266681 4.449464 4.988559 2.885003 12 C 5.048977 4.985297 5.130794 5.937704 3.902953 13 H 4.947221 5.119173 5.345797 6.100453 4.210011 14 H 5.284514 5.162744 5.075400 6.167068 4.251920 15 C 3.452532 2.502165 2.770546 2.726148 1.526474 16 H 3.797750 2.797836 2.623248 3.136987 2.170489 17 H 4.301678 3.461903 3.792695 3.712467 2.178084 18 H 3.698936 2.700461 3.061904 2.468486 2.155709 19 O 2.580573 2.344149 3.309738 2.591774 1.427183 20 H 3.508397 3.184522 4.058654 3.406106 1.962665 21 O 6.354078 6.227888 6.429891 7.102099 4.977182 22 O 7.289694 7.258064 7.381449 8.194775 6.117140 6 7 8 9 10 6 C 0.000000 7 H 1.093481 0.000000 8 H 1.092755 1.756847 0.000000 9 C 1.524763 2.151242 2.148433 0.000000 10 H 2.161262 3.059520 2.521726 1.092224 0.000000 11 H 2.167399 2.487882 3.060296 1.091041 1.761453 12 C 2.498854 2.752096 2.689477 1.511064 2.127487 13 H 2.790932 3.162756 2.530792 2.172356 2.483878 14 H 2.782833 2.588228 3.054720 2.172992 3.056120 15 C 2.539732 2.791005 3.458601 3.090260 3.399146 16 H 2.772269 2.580161 3.755135 3.396029 3.986508 17 H 2.834041 3.219464 3.814024 2.804028 2.971182 18 H 3.480151 3.759587 4.270998 4.100868 4.253901 19 O 2.430688 3.357968 2.640033 3.030689 2.703391 20 H 2.727479 3.699973 3.101049 2.823986 2.272478 21 O 3.753004 4.063011 4.027814 2.391559 2.611539 22 O 4.768617 4.938767 4.886242 3.567145 3.828481 11 12 13 14 15 11 H 0.000000 12 C 2.129400 0.000000 13 H 3.055941 1.090222 0.000000 14 H 2.499559 1.090421 1.777520 0.000000 15 C 2.809266 4.499987 5.103684 4.725784 0.000000 16 H 2.975183 4.606760 5.300717 4.576972 1.090606 17 H 2.274391 4.242253 4.963207 4.581087 1.091655 18 H 3.836439 5.546767 6.095880 5.808015 1.089394 19 O 3.478321 4.366276 4.494275 5.000159 2.418748 20 H 3.125363 4.220608 4.462908 4.958548 2.496852 21 O 2.598105 1.446222 2.056503 2.055752 5.334864 22 O 3.814414 2.274768 2.518783 2.509374 6.543166 16 17 18 19 20 16 H 0.000000 17 H 1.763589 0.000000 18 H 1.769898 1.764471 0.000000 19 O 3.368013 2.693359 2.678940 0.000000 20 H 3.517590 2.361533 2.809602 0.957620 0.000000 21 O 5.493651 4.804329 6.353217 5.249376 4.864140 22 O 6.611096 6.063280 7.585178 6.425923 6.098866 21 22 21 O 0.000000 22 O 1.300644 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 -2.827635 -1.901132 0.462398 2 6 0 -2.969246 -1.056652 -0.211666 3 1 0 -2.937798 -1.421029 -1.238562 4 1 0 -3.952870 -0.628760 -0.022358 5 6 0 -1.889293 -0.009858 0.021648 6 6 0 -0.509654 -0.645992 -0.218111 7 1 0 -0.473936 -1.019744 -1.245113 8 1 0 -0.435884 -1.515235 0.439984 9 6 0 0.682268 0.272472 0.028154 10 1 0 0.638369 0.686482 1.037918 11 1 0 0.677718 1.109628 -0.671502 12 6 0 1.982133 -0.482514 -0.125674 13 1 0 2.079584 -1.288896 0.601536 14 1 0 2.108375 -0.888079 -1.129964 15 6 0 -2.122518 1.202010 -0.876744 16 1 0 -2.013230 0.934945 -1.928483 17 1 0 -1.413664 2.003409 -0.659958 18 1 0 -3.128126 1.590699 -0.720371 19 8 0 -2.022805 0.367896 1.391439 20 1 0 -1.523003 1.169820 1.546852 21 8 0 3.066229 0.446180 0.106314 22 8 0 4.226571 -0.127689 -0.020005 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1129131 0.5774846 0.5695294 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 475.9694023623 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 = 475.9551119113 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.70D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r027-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000206 -0.000004 0.000010 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) = -462.045018020 A.U. after 12 cycles NFock= 12 Conv=0.40D-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 0.000000108 -0.000000172 -0.000000543 2 6 0.000003611 -0.000006634 0.000005722 3 1 -0.000001480 -0.000000559 0.000005370 4 1 0.000000450 0.000005010 -0.000001738 5 6 -0.000005893 0.000002674 -0.000044649 6 6 0.000002843 0.000001396 0.000007716 7 1 -0.000002400 0.000003938 0.000000364 8 1 -0.000000068 -0.000000074 -0.000001744 9 6 -0.000005989 -0.000007086 0.000002356 10 1 0.000005559 0.000003257 -0.000001544 11 1 -0.000003603 0.000001378 0.000000164 12 6 0.000007326 0.000032883 -0.000002754 13 1 -0.000003765 -0.000007542 0.000000222 14 1 0.000001809 -0.000006210 0.000000556 15 6 0.000000641 -0.000004266 0.000010039 16 1 0.000001104 -0.000002491 -0.000001810 17 1 0.000004710 0.000001844 -0.000006588 18 1 -0.000002017 -0.000000811 -0.000003967 19 8 -0.000022046 -0.000002967 0.000036785 20 1 0.000022917 0.000003169 -0.000005153 21 8 -0.000054214 0.000000023 -0.000006375 22 8 0.000050396 -0.000016759 0.000007570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054214 RMS 0.000013581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052785 RMS 0.000007213 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= -1.17D-07 DEPred=-9.98D-08 R= 1.17D+00 Trust test= 1.17D+00 RLast= 5.56D-03 DXMaxT set to 3.01D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00182 0.00287 0.00347 0.00394 0.00430 Eigenvalues --- 0.00622 0.00888 0.03455 0.03755 0.04415 Eigenvalues --- 0.04777 0.04874 0.05265 0.05315 0.05452 Eigenvalues --- 0.05580 0.05591 0.05675 0.06715 0.07249 Eigenvalues --- 0.08091 0.08737 0.11271 0.11963 0.12421 Eigenvalues --- 0.13575 0.15887 0.15987 0.16000 0.16005 Eigenvalues --- 0.16007 0.16143 0.16209 0.16766 0.17456 Eigenvalues --- 0.21750 0.22602 0.23611 0.26869 0.28222 Eigenvalues --- 0.29225 0.29722 0.30473 0.31834 0.33913 Eigenvalues --- 0.34010 0.34089 0.34124 0.34215 0.34243 Eigenvalues --- 0.34317 0.34326 0.34354 0.34365 0.34500 Eigenvalues --- 0.34798 0.37083 0.40019 0.53952 0.67218 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.18024720D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.30212 -0.21876 -0.05280 -0.02795 -0.00262 Iteration 1 RMS(Cart)= 0.00062738 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05934 0.00000 -0.00001 -0.00001 -0.00001 2.05932 R2 2.05995 -0.00001 -0.00001 -0.00002 -0.00003 2.05993 R3 2.05837 0.00000 -0.00001 -0.00001 -0.00001 2.05835 R4 2.87618 0.00000 -0.00001 -0.00001 -0.00001 2.87617 R5 2.90647 0.00000 0.00001 0.00003 0.00004 2.90650 R6 2.88462 0.00001 -0.00003 0.00002 0.00000 2.88462 R7 2.69699 0.00003 -0.00005 0.00007 0.00002 2.69700 R8 2.06638 0.00000 -0.00002 0.00000 -0.00002 2.06636 R9 2.06501 0.00000 -0.00001 -0.00001 -0.00002 2.06499 R10 2.88138 0.00000 -0.00002 -0.00001 -0.00003 2.88136 R11 2.06400 0.00000 -0.00001 -0.00002 -0.00003 2.06398 R12 2.06177 0.00000 -0.00001 0.00000 -0.00001 2.06175 R13 2.85550 0.00000 -0.00001 0.00001 0.00000 2.85550 R14 2.06022 0.00000 -0.00001 -0.00002 -0.00003 2.06019 R15 2.06060 0.00000 0.00000 -0.00001 -0.00001 2.06059 R16 2.73296 0.00001 -0.00008 0.00001 -0.00007 2.73289 R17 2.06095 0.00000 -0.00002 0.00000 -0.00002 2.06093 R18 2.06293 -0.00001 0.00000 -0.00002 -0.00002 2.06291 R19 2.05866 0.00000 -0.00001 -0.00001 -0.00001 2.05864 R20 1.80964 -0.00002 -0.00001 -0.00004 -0.00005 1.80959 R21 2.45786 -0.00005 0.00013 -0.00009 0.00004 2.45790 A1 1.89643 0.00000 0.00000 -0.00002 -0.00002 1.89641 A2 1.89048 0.00000 0.00000 -0.00001 -0.00001 1.89047 A3 1.92405 0.00000 0.00001 0.00000 0.00001 1.92405 A4 1.89768 0.00000 0.00002 0.00000 0.00002 1.89770 A5 1.93247 0.00000 0.00001 -0.00003 -0.00001 1.93245 A6 1.92190 0.00001 -0.00005 0.00006 0.00001 1.92191 A7 1.90511 0.00000 0.00001 -0.00003 -0.00002 1.90509 A8 1.92558 0.00000 -0.00001 0.00001 0.00000 1.92558 A9 1.83671 0.00000 0.00007 -0.00007 0.00000 1.83671 A10 1.95375 0.00001 -0.00004 0.00007 0.00004 1.95379 A11 1.92091 0.00000 -0.00004 -0.00003 -0.00007 1.92084 A12 1.91819 0.00000 0.00002 0.00004 0.00005 1.91824 A13 1.89344 0.00000 0.00001 0.00004 0.00005 1.89350 A14 1.87096 0.00000 -0.00003 -0.00003 -0.00006 1.87091 A15 2.01184 0.00001 -0.00004 0.00003 -0.00001 2.01184 A16 1.86662 0.00000 0.00004 -0.00004 0.00000 1.86662 A17 1.90927 0.00000 0.00000 -0.00001 -0.00001 1.90926 A18 1.90617 0.00000 0.00003 -0.00001 0.00002 1.90618 A19 1.92434 0.00000 0.00001 -0.00004 -0.00003 1.92431 A20 1.93410 0.00000 -0.00003 0.00001 -0.00002 1.93408 A21 1.93376 0.00000 0.00003 0.00000 0.00003 1.93378 A22 1.87742 0.00000 0.00000 0.00002 0.00002 1.87745 A23 1.89450 0.00000 0.00000 0.00003 0.00004 1.89454 A24 1.89830 0.00000 -0.00001 -0.00002 -0.00003 1.89826 A25 1.95902 0.00000 -0.00002 0.00002 0.00000 1.95902 A26 1.95971 0.00000 -0.00002 -0.00003 -0.00005 1.95966 A27 1.88353 -0.00001 0.00002 -0.00002 -0.00001 1.88352 A28 1.90593 0.00000 -0.00003 0.00005 0.00001 1.90594 A29 1.87650 0.00000 0.00003 -0.00001 0.00002 1.87652 A30 1.87527 0.00000 0.00003 -0.00001 0.00002 1.87529 A31 1.93676 0.00000 -0.00003 0.00001 -0.00002 1.93674 A32 1.94629 0.00001 -0.00003 0.00003 0.00000 1.94629 A33 1.91752 0.00000 0.00002 0.00004 0.00006 1.91757 A34 1.88200 -0.00001 0.00001 -0.00004 -0.00003 1.88197 A35 1.89473 0.00000 0.00001 -0.00003 -0.00002 1.89471 A36 1.88490 0.00000 0.00002 -0.00001 0.00001 1.88491 A37 1.90561 0.00000 0.00000 0.00003 0.00004 1.90564 A38 1.94963 -0.00002 -0.00001 -0.00005 -0.00007 1.94956 D1 1.03279 -0.00001 -0.00007 0.00002 -0.00005 1.03274 D2 -3.09661 0.00000 -0.00012 0.00010 -0.00002 -3.09663 D3 -1.02837 0.00000 -0.00007 0.00011 0.00005 -1.02832 D4 -1.06628 0.00000 -0.00009 0.00007 -0.00002 -1.06630 D5 1.08751 0.00000 -0.00014 0.00015 0.00001 1.08752 D6 -3.12743 0.00000 -0.00008 0.00015 0.00007 -3.12736 D7 3.11769 0.00000 -0.00010 0.00005 -0.00005 3.11765 D8 -1.01171 0.00000 -0.00015 0.00013 -0.00002 -1.01172 D9 1.05654 0.00000 -0.00009 0.00014 0.00005 1.05658 D10 1.03170 0.00000 -0.00022 -0.00017 -0.00039 1.03131 D11 -0.97835 0.00000 -0.00025 -0.00013 -0.00039 -0.97873 D12 -3.10432 0.00000 -0.00024 -0.00012 -0.00036 -3.10468 D13 -1.10527 0.00000 -0.00019 -0.00021 -0.00039 -1.10566 D14 -3.11531 0.00000 -0.00022 -0.00017 -0.00039 -3.11570 D15 1.04190 0.00000 -0.00021 -0.00016 -0.00037 1.04153 D16 3.03925 0.00000 -0.00016 -0.00028 -0.00044 3.03881 D17 1.02921 0.00000 -0.00019 -0.00025 -0.00044 1.02877 D18 -1.09677 0.00000 -0.00018 -0.00024 -0.00041 -1.09718 D19 -1.13521 0.00000 -0.00015 0.00014 -0.00001 -1.13523 D20 3.04948 0.00000 -0.00012 0.00016 0.00004 3.04952 D21 0.96022 0.00000 -0.00014 0.00013 -0.00002 0.96021 D22 0.99004 0.00000 -0.00017 0.00016 -0.00001 0.99002 D23 -1.10845 0.00000 -0.00015 0.00019 0.00004 -1.10841 D24 3.08548 0.00000 -0.00017 0.00015 -0.00002 3.08546 D25 3.13026 0.00000 -0.00023 0.00019 -0.00004 3.13022 D26 1.03177 0.00000 -0.00021 0.00022 0.00001 1.03178 D27 -1.05749 0.00000 -0.00023 0.00018 -0.00005 -1.05753 D28 -2.89999 0.00001 0.00083 0.00131 0.00214 -2.89785 D29 1.33272 0.00002 0.00080 0.00139 0.00220 1.33492 D30 -0.82678 0.00001 0.00087 0.00130 0.00216 -0.82462 D31 0.96261 0.00000 -0.00045 -0.00030 -0.00075 0.96186 D32 -1.11400 0.00000 -0.00044 -0.00030 -0.00074 -1.11474 D33 3.06028 0.00000 -0.00042 -0.00028 -0.00071 3.05958 D34 3.10134 0.00000 -0.00046 -0.00022 -0.00069 3.10065 D35 1.02474 0.00000 -0.00045 -0.00023 -0.00069 1.02405 D36 -1.08416 0.00000 -0.00044 -0.00021 -0.00065 -1.08481 D37 -1.14429 0.00000 -0.00040 -0.00028 -0.00068 -1.14498 D38 3.06229 0.00000 -0.00039 -0.00028 -0.00068 3.06161 D39 0.95338 0.00000 -0.00038 -0.00026 -0.00064 0.95274 D40 -1.08719 0.00000 -0.00026 -0.00034 -0.00060 -1.08779 D41 1.06790 0.00000 -0.00033 -0.00029 -0.00062 1.06728 D42 3.13139 0.00000 -0.00030 -0.00033 -0.00063 3.13077 D43 1.02819 0.00000 -0.00023 -0.00037 -0.00060 1.02759 D44 -3.09991 0.00000 -0.00030 -0.00032 -0.00062 -3.10052 D45 -1.03641 0.00000 -0.00027 -0.00036 -0.00063 -1.03704 D46 3.06602 0.00000 -0.00023 -0.00034 -0.00057 3.06545 D47 -1.06208 0.00000 -0.00030 -0.00029 -0.00059 -1.06267 D48 1.00141 0.00000 -0.00027 -0.00033 -0.00060 1.00082 D49 -3.13181 0.00000 -0.00034 -0.00051 -0.00085 -3.13266 D50 1.03463 0.00000 -0.00035 -0.00051 -0.00086 1.03377 D51 -1.01493 -0.00001 -0.00035 -0.00056 -0.00090 -1.01584 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002484 0.001800 NO RMS Displacement 0.000627 0.001200 YES Predicted change in Energy=-4.409454D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.829716 1.904198 0.471316 2 6 0 2.974060 1.061032 -0.203802 3 1 0 2.945252 1.427190 -1.230127 4 1 0 3.957514 0.633712 -0.012374 5 6 0 1.894389 0.012855 0.024515 6 6 0 0.514871 0.648212 -0.218104 7 1 0 0.481883 1.024139 -1.244392 8 1 0 0.438326 1.515958 0.441631 9 6 0 -0.676909 -0.271888 0.022590 10 1 0 -0.635253 -0.688562 1.031336 11 1 0 -0.669829 -1.107137 -0.679310 12 6 0 -1.977020 0.482391 -0.132621 13 1 0 -2.077335 1.286353 0.596852 14 1 0 -2.100659 0.891028 -1.135983 15 6 0 2.131332 -1.197208 -0.875332 16 1 0 2.024850 -0.928368 -1.926894 17 1 0 1.422561 -1.999611 -0.662062 18 1 0 3.136822 -1.585296 -0.716771 19 8 0 2.024202 -0.367138 1.394052 20 1 0 1.526264 -1.170816 1.546199 21 8 0 -3.060893 -0.448021 0.093215 22 8 0 -4.221371 0.125497 -0.033675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089746 0.000000 3 H 1.770818 1.090066 0.000000 4 H 1.766357 1.089233 1.771215 0.000000 5 C 2.156767 1.522003 2.163050 2.154834 0.000000 6 C 2.722371 2.493639 2.745496 3.448815 1.538054 7 H 3.038170 2.700951 2.496166 3.708141 2.151277 8 H 2.422882 2.655840 3.014520 3.656386 2.133874 9 C 4.151280 3.893264 4.192400 4.722204 2.587017 10 H 4.363717 4.196878 4.733987 4.891957 2.811540 11 H 4.758034 4.266730 4.449160 4.988753 2.885301 12 C 5.048860 4.985287 5.130880 5.937681 3.902943 13 H 4.947387 5.119415 5.346408 6.100533 4.209983 14 H 5.283798 5.162425 5.075190 6.166860 4.251864 15 C 3.452523 2.502157 2.770525 2.726152 1.526473 16 H 3.797716 2.797813 2.623218 3.136984 2.170465 17 H 4.301669 3.461891 3.792658 3.712476 2.178080 18 H 3.698977 2.700496 3.061911 2.468543 2.155744 19 O 2.580554 2.344150 3.309722 2.591800 1.427192 20 H 3.508570 3.184299 4.058466 3.405355 1.962680 21 O 6.354145 6.227850 6.429730 7.102065 4.977142 22 O 7.289487 7.257989 7.381490 8.194687 6.117074 6 7 8 9 10 6 C 0.000000 7 H 1.093470 0.000000 8 H 1.092745 1.756830 0.000000 9 C 1.524748 2.151215 2.148427 0.000000 10 H 2.161214 3.059456 2.521949 1.092209 0.000000 11 H 2.167365 2.487588 3.060251 1.091033 1.761450 12 C 2.498865 2.752404 2.689224 1.511064 2.127502 13 H 2.791220 3.163626 2.530882 2.172345 2.483679 14 H 2.782527 2.588242 3.053825 2.172953 3.056106 15 C 2.539777 2.791285 3.458601 3.090097 3.398248 16 H 2.772292 2.580473 3.755222 3.395726 3.985571 17 H 2.834072 3.219790 3.813932 2.803846 2.970024 18 H 3.480209 3.759819 4.271012 4.100761 4.253065 19 O 2.430651 3.357944 2.639727 3.030839 2.703253 20 H 2.728469 3.700805 3.102004 2.825497 2.273722 21 O 3.752963 4.062968 4.027796 2.391524 2.611831 22 O 4.768568 4.939028 4.885906 3.567112 3.828470 11 12 13 14 15 11 H 0.000000 12 C 2.129370 0.000000 13 H 3.055888 1.090206 0.000000 14 H 2.499697 1.090415 1.777510 0.000000 15 C 2.809455 4.500137 5.103751 4.726353 0.000000 16 H 2.974848 4.607019 5.301151 4.577725 1.090595 17 H 2.274841 4.242381 4.963033 4.581863 1.091646 18 H 3.836747 5.546886 6.095852 5.808539 1.089387 19 O 3.479113 4.366029 4.493570 4.999854 2.418800 20 H 3.127262 4.221911 4.463728 4.959826 2.496119 21 O 2.597771 1.446184 2.056474 2.055730 5.334657 22 O 3.814405 2.274703 2.518341 2.509689 6.543300 16 17 18 19 20 16 H 0.000000 17 H 1.763552 0.000000 18 H 1.769869 1.764467 0.000000 19 O 3.368036 2.693427 2.679068 0.000000 20 H 3.517065 2.360947 2.808331 0.957596 0.000000 21 O 5.493301 4.804085 6.353042 5.249468 4.865759 22 O 6.611368 6.063408 7.585278 6.425596 6.100143 21 22 21 O 0.000000 22 O 1.300666 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 -2.827530 -1.901506 0.461146 2 6 0 -2.969206 -1.056546 -0.212291 3 1 0 -2.937799 -1.420190 -1.239433 4 1 0 -3.952822 -0.628825 -0.022605 5 6 0 -1.889263 -0.009899 0.021691 6 6 0 -0.509622 -0.645882 -0.218573 7 1 0 -0.474043 -1.019300 -1.245690 8 1 0 -0.435723 -1.515324 0.439227 9 6 0 0.682281 0.272558 0.027787 10 1 0 0.638120 0.686773 1.037439 11 1 0 0.677937 1.109545 -0.672060 12 6 0 1.982162 -0.482493 -0.125590 13 1 0 2.079688 -1.288345 0.602174 14 1 0 2.108296 -0.888757 -1.129604 15 6 0 -2.122573 1.202596 -0.875829 16 1 0 -2.013335 0.936262 -1.927746 17 1 0 -1.413703 2.003838 -0.658558 18 1 0 -3.128168 1.591186 -0.719170 19 8 0 -2.022640 0.366822 1.391789 20 1 0 -1.524427 1.169678 1.547341 21 8 0 3.066208 0.446392 0.105632 22 8 0 4.226536 -0.127844 -0.019375 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1128069 0.5774962 0.5695336 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 475.9700772329 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 = 475.9557866005 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.70D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r027-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000237 0.000000 -0.000005 Ang= -0.03 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) = -462.045018066 A.U. after 12 cycles NFock= 12 Conv=0.27D-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 -0.000001165 0.000002941 0.000003732 2 6 0.000002818 -0.000004557 0.000003229 3 1 0.000000805 0.000004147 -0.000003759 4 1 0.000004373 0.000002644 -0.000001742 5 6 -0.000007668 0.000009927 -0.000044006 6 6 0.000009570 -0.000009656 0.000009616 7 1 -0.000000168 0.000006459 -0.000006382 8 1 0.000000852 0.000005234 0.000002217 9 6 -0.000006482 -0.000005826 0.000002640 10 1 0.000006427 -0.000002343 0.000004613 11 1 -0.000000946 -0.000005013 -0.000002331 12 6 0.000031659 0.000030050 -0.000004728 13 1 -0.000005035 -0.000000631 0.000004305 14 1 -0.000002391 -0.000003029 -0.000005320 15 6 -0.000004836 0.000002527 0.000015755 16 1 0.000000265 0.000000255 -0.000007036 17 1 -0.000001841 -0.000003425 -0.000004127 18 1 0.000004755 0.000000036 -0.000000771 19 8 -0.000009712 0.000000869 0.000031020 20 1 0.000003937 -0.000009637 -0.000001046 21 8 -0.000084009 0.000010318 -0.000004629 22 8 0.000058791 -0.000031292 0.000008751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084009 RMS 0.000016540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066783 RMS 0.000008317 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= -4.58D-08 DEPred=-4.41D-08 R= 1.04D+00 Trust test= 1.04D+00 RLast= 5.05D-03 DXMaxT set to 3.01D-01 ITU= 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00168 0.00280 0.00333 0.00356 0.00439 Eigenvalues --- 0.00569 0.00881 0.03469 0.03756 0.04410 Eigenvalues --- 0.04768 0.04874 0.05243 0.05313 0.05456 Eigenvalues --- 0.05581 0.05589 0.05675 0.06685 0.07343 Eigenvalues --- 0.08106 0.08757 0.11299 0.11939 0.12432 Eigenvalues --- 0.13570 0.15921 0.15992 0.15999 0.16006 Eigenvalues --- 0.16033 0.16135 0.16171 0.16755 0.17450 Eigenvalues --- 0.21847 0.22677 0.23486 0.27117 0.28522 Eigenvalues --- 0.29531 0.29741 0.30432 0.31954 0.33914 Eigenvalues --- 0.34012 0.34111 0.34133 0.34204 0.34259 Eigenvalues --- 0.34318 0.34329 0.34353 0.34367 0.34560 Eigenvalues --- 0.35240 0.38111 0.39871 0.53817 0.69643 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.11843232D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.55478 -0.51274 -0.15975 0.10031 0.01740 Iteration 1 RMS(Cart)= 0.00032994 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05932 0.00000 -0.00001 0.00001 0.00000 2.05933 R2 2.05993 0.00000 -0.00002 0.00002 0.00001 2.05993 R3 2.05835 0.00000 -0.00001 0.00001 0.00000 2.05835 R4 2.87617 0.00001 0.00002 -0.00001 0.00001 2.87618 R5 2.90650 -0.00001 0.00000 -0.00004 -0.00004 2.90646 R6 2.88462 0.00000 0.00002 -0.00007 -0.00005 2.88457 R7 2.69700 0.00003 0.00004 0.00005 0.00009 2.69709 R8 2.06636 0.00001 -0.00001 0.00002 0.00001 2.06637 R9 2.06499 0.00001 -0.00001 0.00002 0.00000 2.06499 R10 2.88136 0.00000 -0.00001 0.00001 0.00000 2.88135 R11 2.06398 0.00001 -0.00002 0.00001 0.00000 2.06397 R12 2.06175 0.00001 -0.00001 0.00002 0.00001 2.06176 R13 2.85550 0.00000 0.00000 0.00001 0.00001 2.85551 R14 2.06019 0.00000 -0.00002 0.00001 -0.00001 2.06018 R15 2.06059 0.00000 -0.00001 0.00002 0.00000 2.06059 R16 2.73289 0.00003 -0.00003 0.00010 0.00007 2.73297 R17 2.06093 0.00001 -0.00001 0.00002 0.00001 2.06093 R18 2.06291 0.00000 -0.00001 0.00002 0.00001 2.06292 R19 2.05864 0.00000 -0.00001 0.00002 0.00001 2.05865 R20 1.80959 0.00001 -0.00003 0.00002 -0.00001 1.80958 R21 2.45790 -0.00007 -0.00004 -0.00003 -0.00006 2.45784 A1 1.89641 0.00000 -0.00002 0.00001 -0.00002 1.89640 A2 1.89047 0.00000 -0.00001 0.00001 -0.00001 1.89047 A3 1.92405 0.00000 0.00001 -0.00004 -0.00003 1.92403 A4 1.89770 0.00000 0.00000 0.00000 0.00000 1.89770 A5 1.93245 0.00000 0.00001 0.00001 0.00002 1.93247 A6 1.92191 0.00001 0.00002 0.00002 0.00004 1.92195 A7 1.90509 0.00000 -0.00002 0.00004 0.00002 1.90512 A8 1.92558 0.00000 0.00003 0.00000 0.00003 1.92562 A9 1.83671 0.00000 0.00002 0.00002 0.00004 1.83675 A10 1.95379 0.00000 0.00003 0.00000 0.00003 1.95382 A11 1.92084 -0.00001 -0.00008 -0.00004 -0.00012 1.92072 A12 1.91824 0.00000 0.00002 -0.00003 -0.00001 1.91823 A13 1.89350 0.00000 0.00003 0.00002 0.00005 1.89355 A14 1.87091 0.00000 -0.00003 -0.00001 -0.00005 1.87086 A15 2.01184 0.00000 0.00000 -0.00004 -0.00004 2.01180 A16 1.86662 0.00000 -0.00001 0.00000 -0.00001 1.86661 A17 1.90926 0.00000 0.00001 0.00003 0.00004 1.90931 A18 1.90618 0.00000 0.00000 0.00001 0.00000 1.90619 A19 1.92431 0.00000 -0.00003 -0.00004 -0.00007 1.92424 A20 1.93408 0.00000 -0.00001 0.00001 0.00001 1.93409 A21 1.93378 -0.00001 0.00001 -0.00002 0.00000 1.93378 A22 1.87745 0.00000 0.00001 0.00000 0.00001 1.87746 A23 1.89454 0.00001 0.00003 0.00004 0.00007 1.89460 A24 1.89826 0.00000 -0.00002 0.00000 -0.00002 1.89825 A25 1.95902 0.00000 0.00001 0.00003 0.00004 1.95906 A26 1.95966 0.00000 -0.00003 0.00001 -0.00002 1.95965 A27 1.88352 0.00000 0.00000 0.00000 0.00000 1.88352 A28 1.90594 0.00000 0.00002 0.00002 0.00005 1.90599 A29 1.87652 0.00000 0.00000 -0.00003 -0.00003 1.87649 A30 1.87529 0.00000 0.00000 -0.00003 -0.00003 1.87526 A31 1.93674 0.00000 0.00000 -0.00002 -0.00002 1.93672 A32 1.94629 0.00001 0.00003 0.00000 0.00003 1.94632 A33 1.91757 0.00000 0.00003 -0.00002 0.00001 1.91759 A34 1.88197 0.00000 -0.00003 0.00000 -0.00003 1.88193 A35 1.89471 0.00000 -0.00002 0.00000 -0.00002 1.89468 A36 1.88491 0.00000 -0.00001 0.00004 0.00003 1.88495 A37 1.90564 0.00000 0.00006 -0.00006 0.00000 1.90564 A38 1.94956 0.00000 -0.00004 0.00007 0.00003 1.94959 D1 1.03274 0.00000 -0.00004 0.00021 0.00017 1.03291 D2 -3.09663 0.00000 0.00000 0.00025 0.00025 -3.09639 D3 -1.02832 0.00000 0.00005 0.00022 0.00027 -1.02805 D4 -1.06630 0.00000 -0.00002 0.00022 0.00020 -1.06610 D5 1.08752 0.00000 0.00002 0.00026 0.00028 1.08779 D6 -3.12736 0.00000 0.00007 0.00023 0.00030 -3.12706 D7 3.11765 0.00000 -0.00004 0.00021 0.00017 3.11782 D8 -1.01172 0.00000 0.00000 0.00024 0.00024 -1.01148 D9 1.05658 0.00000 0.00005 0.00022 0.00027 1.05686 D10 1.03131 0.00000 -0.00003 0.00019 0.00016 1.03147 D11 -0.97873 0.00000 -0.00002 0.00020 0.00018 -0.97855 D12 -3.10468 0.00000 0.00001 0.00022 0.00023 -3.10445 D13 -1.10566 0.00000 -0.00008 0.00016 0.00008 -1.10558 D14 -3.11570 0.00000 -0.00007 0.00016 0.00010 -3.11561 D15 1.04153 0.00000 -0.00004 0.00019 0.00015 1.04169 D16 3.03881 0.00000 -0.00006 0.00022 0.00016 3.03897 D17 1.02877 0.00000 -0.00005 0.00023 0.00018 1.02894 D18 -1.09718 0.00000 -0.00002 0.00025 0.00023 -1.09695 D19 -1.13523 0.00000 0.00007 0.00005 0.00012 -1.13510 D20 3.04952 0.00000 0.00009 0.00007 0.00016 3.04968 D21 0.96021 0.00000 0.00006 0.00003 0.00009 0.96030 D22 0.99002 0.00000 0.00009 0.00011 0.00020 0.99022 D23 -1.10841 0.00000 0.00011 0.00012 0.00023 -1.10818 D24 3.08546 0.00000 0.00008 0.00009 0.00016 3.08562 D25 3.13022 0.00000 0.00001 0.00005 0.00006 3.13028 D26 1.03178 0.00000 0.00003 0.00006 0.00009 1.03187 D27 -1.05753 0.00000 0.00000 0.00002 0.00002 -1.05751 D28 -2.89785 0.00000 0.00100 0.00066 0.00166 -2.89619 D29 1.33492 0.00001 0.00105 0.00062 0.00167 1.33659 D30 -0.82462 0.00000 0.00106 0.00066 0.00172 -0.82290 D31 0.96186 0.00000 -0.00038 -0.00001 -0.00038 0.96148 D32 -1.11474 0.00000 -0.00037 0.00001 -0.00036 -1.11511 D33 3.05958 0.00000 -0.00036 0.00001 -0.00035 3.05923 D34 3.10065 0.00000 -0.00033 0.00001 -0.00031 3.10034 D35 1.02405 0.00000 -0.00032 0.00003 -0.00029 1.02376 D36 -1.08481 0.00000 -0.00031 0.00003 -0.00027 -1.08509 D37 -1.14498 0.00000 -0.00033 0.00003 -0.00030 -1.14528 D38 3.06161 0.00000 -0.00032 0.00005 -0.00028 3.06133 D39 0.95274 0.00000 -0.00031 0.00005 -0.00026 0.95248 D40 -1.08779 0.00000 -0.00029 -0.00008 -0.00037 -1.08816 D41 1.06728 0.00000 -0.00027 -0.00002 -0.00029 1.06698 D42 3.13077 0.00000 -0.00029 -0.00006 -0.00035 3.13042 D43 1.02759 0.00000 -0.00030 -0.00011 -0.00042 1.02717 D44 -3.10052 0.00000 -0.00028 -0.00005 -0.00034 -3.10086 D45 -1.03704 0.00000 -0.00030 -0.00009 -0.00039 -1.03743 D46 3.06545 0.00000 -0.00028 -0.00009 -0.00037 3.06507 D47 -1.06267 0.00000 -0.00026 -0.00003 -0.00029 -1.06296 D48 1.00082 0.00000 -0.00028 -0.00007 -0.00035 1.00047 D49 -3.13266 0.00000 -0.00042 -0.00023 -0.00065 -3.13331 D50 1.03377 0.00000 -0.00042 -0.00025 -0.00067 1.03310 D51 -1.01584 0.00000 -0.00045 -0.00024 -0.00069 -1.01653 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001360 0.001800 YES RMS Displacement 0.000330 0.001200 YES Predicted change in Energy=-2.064922D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0901 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0892 -DE/DX = 0.0 ! ! R4 R(2,5) 1.522 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5381 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5265 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4272 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0935 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0927 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5247 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0922 -DE/DX = 0.0 ! ! R12 R(9,11) 1.091 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5111 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0902 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0904 -DE/DX = 0.0 ! ! R16 R(12,21) 1.4462 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0906 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0916 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0894 -DE/DX = 0.0 ! ! R20 R(19,20) 0.9576 -DE/DX = 0.0 ! ! R21 R(21,22) 1.3007 -DE/DX = -0.0001 ! ! A1 A(1,2,3) 108.6566 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.316 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.2401 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.73 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.7213 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.1173 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.1537 -DE/DX = 0.0 ! ! A8 A(2,5,15) 110.3277 -DE/DX = 0.0 ! ! A9 A(2,5,19) 105.2357 -DE/DX = 0.0 ! ! A10 A(6,5,15) 111.9439 -DE/DX = 0.0 ! ! A11 A(6,5,19) 110.0561 -DE/DX = 0.0 ! ! A12 A(15,5,19) 109.9072 -DE/DX = 0.0 ! ! A13 A(5,6,7) 108.4894 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.1951 -DE/DX = 0.0 ! ! A15 A(5,6,9) 115.2697 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.9495 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.3926 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.2164 -DE/DX = 0.0 ! ! A19 A(6,9,10) 110.2548 -DE/DX = 0.0 ! ! A20 A(6,9,11) 110.8144 -DE/DX = 0.0 ! ! A21 A(6,9,12) 110.7977 -DE/DX = 0.0 ! ! A22 A(10,9,11) 107.5698 -DE/DX = 0.0 ! ! A23 A(10,9,12) 108.5489 -DE/DX = 0.0 ! ! A24 A(11,9,12) 108.7626 -DE/DX = 0.0 ! ! A25 A(9,12,13) 112.2438 -DE/DX = 0.0 ! ! A26 A(9,12,14) 112.2804 -DE/DX = 0.0 ! ! A27 A(9,12,21) 107.918 -DE/DX = 0.0 ! ! A28 A(13,12,14) 109.2024 -DE/DX = 0.0 ! ! A29 A(13,12,21) 107.5168 -DE/DX = 0.0 ! ! A30 A(14,12,21) 107.4463 -DE/DX = 0.0 ! ! A31 A(5,15,16) 110.9669 -DE/DX = 0.0 ! ! A32 A(5,15,17) 111.5142 -DE/DX = 0.0 ! ! A33 A(5,15,18) 109.8689 -DE/DX = 0.0 ! ! A34 A(16,15,17) 107.8288 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.5586 -DE/DX = 0.0 ! ! A36 A(17,15,18) 107.9976 -DE/DX = 0.0 ! ! A37 A(5,19,20) 109.1854 -DE/DX = 0.0 ! ! A38 A(12,21,22) 111.7017 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 59.1716 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -177.424 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -58.9187 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -61.0944 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 62.3101 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -179.1846 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 178.6281 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -57.9675 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 60.5378 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 59.0898 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -56.0772 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) -177.8851 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -63.3496 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -178.5166 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 59.6755 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 174.111 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 58.9441 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -62.8638 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -65.0437 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 174.7247 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 55.0158 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 56.7242 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -63.5074 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 176.7837 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 179.3483 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 59.1167 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -60.5923 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -166.0345 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 76.4852 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -47.2472 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 55.1105 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -63.8701 -DE/DX = 0.0 ! ! D33 D(5,6,9,12) 175.3009 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 177.6544 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 58.6738 -DE/DX = 0.0 ! ! D36 D(7,6,9,12) -62.1552 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -65.6022 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 175.4172 -DE/DX = 0.0 ! ! D39 D(8,6,9,12) 54.5881 -DE/DX = 0.0 ! ! D40 D(6,9,12,13) -62.3259 -DE/DX = 0.0 ! ! D41 D(6,9,12,14) 61.1506 -DE/DX = 0.0 ! ! D42 D(6,9,12,21) 179.3798 -DE/DX = 0.0 ! ! D43 D(10,9,12,13) 58.8766 -DE/DX = 0.0 ! ! D44 D(10,9,12,14) -177.647 -DE/DX = 0.0 ! ! D45 D(10,9,12,21) -59.4178 -DE/DX = 0.0 ! ! D46 D(11,9,12,13) 175.6371 -DE/DX = 0.0 ! ! D47 D(11,9,12,14) -60.8865 -DE/DX = 0.0 ! ! D48 D(11,9,12,21) 57.3427 -DE/DX = 0.0 ! ! D49 D(9,12,21,22) -179.4881 -DE/DX = 0.0 ! ! D50 D(13,12,21,22) 59.2304 -DE/DX = 0.0 ! ! D51 D(14,12,21,22) -58.2031 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.829716 1.904198 0.471316 2 6 0 2.974060 1.061032 -0.203802 3 1 0 2.945252 1.427190 -1.230127 4 1 0 3.957514 0.633712 -0.012374 5 6 0 1.894389 0.012855 0.024515 6 6 0 0.514871 0.648212 -0.218104 7 1 0 0.481883 1.024139 -1.244392 8 1 0 0.438326 1.515958 0.441631 9 6 0 -0.676909 -0.271888 0.022590 10 1 0 -0.635253 -0.688562 1.031336 11 1 0 -0.669829 -1.107137 -0.679310 12 6 0 -1.977020 0.482391 -0.132621 13 1 0 -2.077335 1.286353 0.596852 14 1 0 -2.100659 0.891028 -1.135983 15 6 0 2.131332 -1.197208 -0.875332 16 1 0 2.024850 -0.928368 -1.926894 17 1 0 1.422561 -1.999611 -0.662062 18 1 0 3.136822 -1.585296 -0.716771 19 8 0 2.024202 -0.367138 1.394052 20 1 0 1.526264 -1.170816 1.546199 21 8 0 -3.060893 -0.448021 0.093215 22 8 0 -4.221371 0.125497 -0.033675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089746 0.000000 3 H 1.770818 1.090066 0.000000 4 H 1.766357 1.089233 1.771215 0.000000 5 C 2.156767 1.522003 2.163050 2.154834 0.000000 6 C 2.722371 2.493639 2.745496 3.448815 1.538054 7 H 3.038170 2.700951 2.496166 3.708141 2.151277 8 H 2.422882 2.655840 3.014520 3.656386 2.133874 9 C 4.151280 3.893264 4.192400 4.722204 2.587017 10 H 4.363717 4.196878 4.733987 4.891957 2.811540 11 H 4.758034 4.266730 4.449160 4.988753 2.885301 12 C 5.048860 4.985287 5.130880 5.937681 3.902943 13 H 4.947387 5.119415 5.346408 6.100533 4.209983 14 H 5.283798 5.162425 5.075190 6.166860 4.251864 15 C 3.452523 2.502157 2.770525 2.726152 1.526473 16 H 3.797716 2.797813 2.623218 3.136984 2.170465 17 H 4.301669 3.461891 3.792658 3.712476 2.178080 18 H 3.698977 2.700496 3.061911 2.468543 2.155744 19 O 2.580554 2.344150 3.309722 2.591800 1.427192 20 H 3.508570 3.184299 4.058466 3.405355 1.962680 21 O 6.354145 6.227850 6.429730 7.102065 4.977142 22 O 7.289487 7.257989 7.381490 8.194687 6.117074 6 7 8 9 10 6 C 0.000000 7 H 1.093470 0.000000 8 H 1.092745 1.756830 0.000000 9 C 1.524748 2.151215 2.148427 0.000000 10 H 2.161214 3.059456 2.521949 1.092209 0.000000 11 H 2.167365 2.487588 3.060251 1.091033 1.761450 12 C 2.498865 2.752404 2.689224 1.511064 2.127502 13 H 2.791220 3.163626 2.530882 2.172345 2.483679 14 H 2.782527 2.588242 3.053825 2.172953 3.056106 15 C 2.539777 2.791285 3.458601 3.090097 3.398248 16 H 2.772292 2.580473 3.755222 3.395726 3.985571 17 H 2.834072 3.219790 3.813932 2.803846 2.970024 18 H 3.480209 3.759819 4.271012 4.100761 4.253065 19 O 2.430651 3.357944 2.639727 3.030839 2.703253 20 H 2.728469 3.700805 3.102004 2.825497 2.273722 21 O 3.752963 4.062968 4.027796 2.391524 2.611831 22 O 4.768568 4.939028 4.885906 3.567112 3.828470 11 12 13 14 15 11 H 0.000000 12 C 2.129370 0.000000 13 H 3.055888 1.090206 0.000000 14 H 2.499697 1.090415 1.777510 0.000000 15 C 2.809455 4.500137 5.103751 4.726353 0.000000 16 H 2.974848 4.607019 5.301151 4.577725 1.090595 17 H 2.274841 4.242381 4.963033 4.581863 1.091646 18 H 3.836747 5.546886 6.095852 5.808539 1.089387 19 O 3.479113 4.366029 4.493570 4.999854 2.418800 20 H 3.127262 4.221911 4.463728 4.959826 2.496119 21 O 2.597771 1.446184 2.056474 2.055730 5.334657 22 O 3.814405 2.274703 2.518341 2.509689 6.543300 16 17 18 19 20 16 H 0.000000 17 H 1.763552 0.000000 18 H 1.769869 1.764467 0.000000 19 O 3.368036 2.693427 2.679068 0.000000 20 H 3.517065 2.360947 2.808331 0.957596 0.000000 21 O 5.493301 4.804085 6.353042 5.249468 4.865759 22 O 6.611368 6.063408 7.585278 6.425596 6.100143 21 22 21 O 0.000000 22 O 1.300666 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 -2.827530 -1.901506 0.461146 2 6 0 -2.969206 -1.056546 -0.212291 3 1 0 -2.937799 -1.420190 -1.239433 4 1 0 -3.952822 -0.628825 -0.022605 5 6 0 -1.889263 -0.009899 0.021691 6 6 0 -0.509622 -0.645882 -0.218573 7 1 0 -0.474043 -1.019300 -1.245690 8 1 0 -0.435723 -1.515324 0.439227 9 6 0 0.682281 0.272558 0.027787 10 1 0 0.638120 0.686773 1.037439 11 1 0 0.677937 1.109545 -0.672060 12 6 0 1.982162 -0.482493 -0.125590 13 1 0 2.079688 -1.288345 0.602174 14 1 0 2.108296 -0.888757 -1.129604 15 6 0 -2.122573 1.202596 -0.875829 16 1 0 -2.013335 0.936262 -1.927746 17 1 0 -1.413703 2.003838 -0.658558 18 1 0 -3.128168 1.591186 -0.719170 19 8 0 -2.022640 0.366822 1.391789 20 1 0 -1.524427 1.169678 1.547341 21 8 0 3.066208 0.446392 0.105632 22 8 0 4.226536 -0.127844 -0.019375 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1128069 0.5774962 0.5695336 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.37568 -19.32250 -19.25736 -10.35541 -10.35437 Alpha occ. eigenvalues -- -10.30520 -10.29688 -10.28548 -10.27761 -1.30983 Alpha occ. eigenvalues -- -1.13599 -0.99372 -0.91777 -0.86953 -0.80311 Alpha occ. eigenvalues -- -0.78151 -0.72082 -0.67393 -0.62787 -0.61992 Alpha occ. eigenvalues -- -0.59538 -0.57947 -0.56271 -0.54682 -0.54001 Alpha occ. eigenvalues -- -0.50302 -0.49352 -0.47805 -0.47197 -0.46057 Alpha occ. eigenvalues -- -0.44786 -0.44341 -0.43510 -0.41042 -0.37367 Alpha occ. eigenvalues -- -0.36697 -0.36411 Alpha virt. eigenvalues -- 0.02642 0.03301 0.03739 0.03837 0.05118 Alpha virt. eigenvalues -- 0.05437 0.05594 0.05697 0.06235 0.07713 Alpha virt. eigenvalues -- 0.07917 0.08134 0.08723 0.09878 0.10622 Alpha virt. eigenvalues -- 0.10956 0.11241 0.11652 0.12004 0.12266 Alpha virt. eigenvalues -- 0.12844 0.13255 0.13494 0.13662 0.13984 Alpha virt. eigenvalues -- 0.14407 0.14933 0.15529 0.15913 0.16258 Alpha virt. eigenvalues -- 0.17049 0.17693 0.18099 0.18666 0.19316 Alpha virt. eigenvalues -- 0.19720 0.20160 0.20501 0.20983 0.21447 Alpha virt. eigenvalues -- 0.22003 0.22895 0.23238 0.23380 0.23610 Alpha virt. eigenvalues -- 0.23864 0.24127 0.24728 0.25556 0.25773 Alpha virt. eigenvalues -- 0.25989 0.26391 0.27836 0.28220 0.28368 Alpha virt. eigenvalues -- 0.28860 0.29487 0.29791 0.30091 0.30781 Alpha virt. eigenvalues -- 0.31106 0.31339 0.31537 0.32968 0.33083 Alpha virt. eigenvalues -- 0.33397 0.34436 0.34572 0.34649 0.35716 Alpha virt. eigenvalues -- 0.36108 0.36428 0.36589 0.36898 0.37246 Alpha virt. eigenvalues -- 0.37526 0.38225 0.38749 0.38942 0.39078 Alpha virt. eigenvalues -- 0.39822 0.40255 0.40727 0.41101 0.41382 Alpha virt. eigenvalues -- 0.41535 0.41980 0.42796 0.43083 0.43486 Alpha virt. eigenvalues -- 0.43637 0.44390 0.44833 0.45162 0.45462 Alpha virt. eigenvalues -- 0.45852 0.46568 0.47399 0.48443 0.48705 Alpha virt. eigenvalues -- 0.48936 0.49503 0.49970 0.50898 0.51175 Alpha virt. eigenvalues -- 0.51870 0.51936 0.52463 0.53015 0.53571 Alpha virt. eigenvalues -- 0.53926 0.54154 0.55200 0.55304 0.56032 Alpha virt. eigenvalues -- 0.56261 0.56541 0.57969 0.58235 0.58911 Alpha virt. eigenvalues -- 0.59377 0.59962 0.60518 0.61272 0.61442 Alpha virt. eigenvalues -- 0.62085 0.62829 0.63246 0.64003 0.64434 Alpha virt. eigenvalues -- 0.65025 0.65809 0.66495 0.67242 0.68018 Alpha virt. eigenvalues -- 0.68695 0.69385 0.70137 0.70376 0.70815 Alpha virt. eigenvalues -- 0.72847 0.73087 0.73232 0.73765 0.74437 Alpha virt. eigenvalues -- 0.74565 0.75081 0.75450 0.76667 0.77034 Alpha virt. eigenvalues -- 0.78055 0.78340 0.78924 0.79287 0.80482 Alpha virt. eigenvalues -- 0.81001 0.81694 0.81826 0.82687 0.82893 Alpha virt. eigenvalues -- 0.83160 0.84186 0.84498 0.84980 0.85414 Alpha virt. eigenvalues -- 0.86006 0.86797 0.87147 0.87459 0.88499 Alpha virt. eigenvalues -- 0.88759 0.89845 0.90195 0.90988 0.91710 Alpha virt. eigenvalues -- 0.92025 0.92474 0.93186 0.93508 0.93734 Alpha virt. eigenvalues -- 0.95494 0.95819 0.96276 0.96660 0.97061 Alpha virt. eigenvalues -- 0.97817 0.98962 0.99510 0.99997 1.00108 Alpha virt. eigenvalues -- 1.01100 1.02177 1.02826 1.03284 1.04149 Alpha virt. eigenvalues -- 1.04363 1.05737 1.05961 1.06736 1.07081 Alpha virt. eigenvalues -- 1.07243 1.08009 1.08290 1.08959 1.09454 Alpha virt. eigenvalues -- 1.09825 1.10225 1.11290 1.11616 1.12249 Alpha virt. eigenvalues -- 1.12660 1.14311 1.15089 1.15450 1.15776 Alpha virt. eigenvalues -- 1.16096 1.17292 1.18367 1.18777 1.19241 Alpha virt. eigenvalues -- 1.19927 1.20897 1.21279 1.22217 1.23145 Alpha virt. eigenvalues -- 1.23342 1.24048 1.25696 1.26126 1.26825 Alpha virt. eigenvalues -- 1.27802 1.28591 1.28923 1.30106 1.30359 Alpha virt. eigenvalues -- 1.30826 1.31698 1.33129 1.33801 1.34246 Alpha virt. eigenvalues -- 1.34976 1.35712 1.37139 1.37483 1.38179 Alpha virt. eigenvalues -- 1.39420 1.39762 1.40371 1.41451 1.41888 Alpha virt. eigenvalues -- 1.43093 1.43547 1.43986 1.44374 1.46077 Alpha virt. eigenvalues -- 1.46230 1.46808 1.47278 1.48672 1.48880 Alpha virt. eigenvalues -- 1.49401 1.50741 1.51847 1.52190 1.52575 Alpha virt. eigenvalues -- 1.53423 1.54102 1.54716 1.55767 1.56186 Alpha virt. eigenvalues -- 1.56757 1.57056 1.58062 1.58935 1.59015 Alpha virt. eigenvalues -- 1.59757 1.60553 1.60857 1.62423 1.62913 Alpha virt. eigenvalues -- 1.63491 1.63678 1.63847 1.65010 1.65209 Alpha virt. eigenvalues -- 1.66083 1.67047 1.67579 1.68385 1.68693 Alpha virt. eigenvalues -- 1.69376 1.69897 1.70094 1.70777 1.71969 Alpha virt. eigenvalues -- 1.72974 1.73422 1.74379 1.74639 1.75714 Alpha virt. eigenvalues -- 1.76360 1.76773 1.78036 1.78524 1.79052 Alpha virt. eigenvalues -- 1.79996 1.80681 1.81375 1.82472 1.84204 Alpha virt. eigenvalues -- 1.84748 1.85398 1.85994 1.86569 1.88422 Alpha virt. eigenvalues -- 1.88574 1.89065 1.89802 1.91062 1.92216 Alpha virt. eigenvalues -- 1.92612 1.94039 1.94291 1.95156 1.96337 Alpha virt. eigenvalues -- 1.97958 1.98798 1.99047 1.99560 2.01067 Alpha virt. eigenvalues -- 2.01835 2.02461 2.03448 2.03956 2.04714 Alpha virt. eigenvalues -- 2.04886 2.06494 2.07804 2.07929 2.08721 Alpha virt. eigenvalues -- 2.09801 2.11541 2.12345 2.12477 2.13761 Alpha virt. eigenvalues -- 2.14325 2.15154 2.15795 2.17193 2.17919 Alpha virt. eigenvalues -- 2.18242 2.19044 2.20369 2.20590 2.21902 Alpha virt. eigenvalues -- 2.23113 2.24455 2.24930 2.26855 2.27223 Alpha virt. eigenvalues -- 2.28440 2.29455 2.30992 2.31707 2.32674 Alpha virt. eigenvalues -- 2.33931 2.34707 2.36114 2.37781 2.38152 Alpha virt. eigenvalues -- 2.40370 2.40599 2.41654 2.42675 2.43383 Alpha virt. eigenvalues -- 2.44047 2.45508 2.48862 2.51511 2.53154 Alpha virt. eigenvalues -- 2.54596 2.55898 2.57590 2.60981 2.62024 Alpha virt. eigenvalues -- 2.63208 2.64273 2.65118 2.67549 2.70159 Alpha virt. eigenvalues -- 2.71629 2.72475 2.73819 2.75336 2.77705 Alpha virt. eigenvalues -- 2.78271 2.81940 2.82455 2.83459 2.86355 Alpha virt. eigenvalues -- 2.87581 2.89065 2.92202 2.95111 3.00200 Alpha virt. eigenvalues -- 3.00601 3.01223 3.03913 3.04635 3.06031 Alpha virt. eigenvalues -- 3.06992 3.09756 3.13596 3.18270 3.19218 Alpha virt. eigenvalues -- 3.19683 3.21056 3.24839 3.24935 3.26596 Alpha virt. eigenvalues -- 3.28298 3.30126 3.32307 3.33710 3.34573 Alpha virt. eigenvalues -- 3.36001 3.37095 3.37436 3.38503 3.39261 Alpha virt. eigenvalues -- 3.41626 3.43645 3.44652 3.45612 3.47095 Alpha virt. eigenvalues -- 3.49448 3.50050 3.50290 3.52838 3.53123 Alpha virt. eigenvalues -- 3.54353 3.54829 3.55664 3.56314 3.57374 Alpha virt. eigenvalues -- 3.58842 3.60198 3.60563 3.61570 3.62188 Alpha virt. eigenvalues -- 3.64151 3.64810 3.65987 3.67186 3.67747 Alpha virt. eigenvalues -- 3.69547 3.71017 3.71985 3.72776 3.73899 Alpha virt. eigenvalues -- 3.74681 3.75529 3.76873 3.77665 3.78360 Alpha virt. eigenvalues -- 3.78977 3.80623 3.81250 3.82713 3.83558 Alpha virt. eigenvalues -- 3.84816 3.85164 3.86467 3.86723 3.89450 Alpha virt. eigenvalues -- 3.91264 3.91994 3.93183 3.93859 3.95053 Alpha virt. eigenvalues -- 3.96913 3.98064 3.98290 4.01129 4.01353 Alpha virt. eigenvalues -- 4.02345 4.03529 4.05462 4.06259 4.06942 Alpha virt. eigenvalues -- 4.09217 4.09742 4.10801 4.12358 4.12916 Alpha virt. eigenvalues -- 4.13354 4.14554 4.16394 4.16825 4.18331 Alpha virt. eigenvalues -- 4.19634 4.20927 4.23640 4.25565 4.26355 Alpha virt. eigenvalues -- 4.27858 4.28671 4.29383 4.32489 4.33106 Alpha virt. eigenvalues -- 4.35135 4.36714 4.38431 4.39536 4.41375 Alpha virt. eigenvalues -- 4.41520 4.42186 4.43993 4.45129 4.46030 Alpha virt. eigenvalues -- 4.47929 4.49929 4.50456 4.53062 4.53785 Alpha virt. eigenvalues -- 4.54900 4.55578 4.56781 4.57607 4.58903 Alpha virt. eigenvalues -- 4.61031 4.62840 4.63669 4.63919 4.64295 Alpha virt. eigenvalues -- 4.65712 4.67672 4.70490 4.72531 4.73522 Alpha virt. eigenvalues -- 4.74006 4.74846 4.76674 4.78135 4.79768 Alpha virt. eigenvalues -- 4.81091 4.82350 4.84632 4.86956 4.87908 Alpha virt. eigenvalues -- 4.89173 4.90760 4.92386 4.92911 4.95192 Alpha virt. eigenvalues -- 4.96834 4.97553 4.99153 5.01563 5.02672 Alpha virt. eigenvalues -- 5.04691 5.05306 5.07172 5.07437 5.08502 Alpha virt. eigenvalues -- 5.09507 5.10915 5.12423 5.14107 5.16199 Alpha virt. eigenvalues -- 5.17349 5.18201 5.19204 5.19304 5.21983 Alpha virt. eigenvalues -- 5.24286 5.25404 5.26342 5.28363 5.30093 Alpha virt. eigenvalues -- 5.31036 5.33405 5.33825 5.36690 5.38165 Alpha virt. eigenvalues -- 5.39906 5.41484 5.42302 5.43950 5.46430 Alpha virt. eigenvalues -- 5.46759 5.49176 5.50359 5.52116 5.56001 Alpha virt. eigenvalues -- 5.57481 5.58200 5.58889 5.61392 5.64906 Alpha virt. eigenvalues -- 5.66893 5.67907 5.69861 5.74861 5.77331 Alpha virt. eigenvalues -- 5.80272 5.84104 5.84855 5.88129 5.88868 Alpha virt. eigenvalues -- 5.90421 5.93168 5.94571 5.95831 5.96284 Alpha virt. eigenvalues -- 5.97754 6.00592 6.01209 6.05962 6.08784 Alpha virt. eigenvalues -- 6.10887 6.15483 6.17385 6.19385 6.22329 Alpha virt. eigenvalues -- 6.23168 6.31563 6.38096 6.39852 6.43575 Alpha virt. eigenvalues -- 6.44466 6.49311 6.56755 6.57832 6.58702 Alpha virt. eigenvalues -- 6.60729 6.61226 6.63268 6.66953 6.67687 Alpha virt. eigenvalues -- 6.70566 6.71703 6.76203 6.77327 6.78203 Alpha virt. eigenvalues -- 6.81397 6.87440 6.91283 6.92527 7.06384 Alpha virt. eigenvalues -- 7.07985 7.14275 7.16925 7.17768 7.24378 Alpha virt. eigenvalues -- 7.24641 7.25436 7.33571 7.38818 7.44090 Alpha virt. eigenvalues -- 7.54807 7.66563 7.77002 7.94489 7.96402 Alpha virt. eigenvalues -- 8.25666 8.34215 13.15730 14.51906 16.74380 Alpha virt. eigenvalues -- 17.31770 17.65430 17.77351 18.10623 18.40871 Alpha virt. eigenvalues -- 19.36670 Beta occ. eigenvalues -- -19.36684 -19.30566 -19.25736 -10.35541 -10.35473 Beta occ. eigenvalues -- -10.30521 -10.29689 -10.28548 -10.27761 -1.28153 Beta occ. eigenvalues -- -1.13599 -0.96740 -0.91324 -0.86246 -0.80308 Beta occ. eigenvalues -- -0.77355 -0.71868 -0.67362 -0.61047 -0.60375 Beta occ. eigenvalues -- -0.58794 -0.57238 -0.54760 -0.53989 -0.53184 Beta occ. eigenvalues -- -0.49827 -0.47738 -0.47403 -0.46607 -0.45665 Beta occ. eigenvalues -- -0.44613 -0.43817 -0.43149 -0.41011 -0.36897 Beta occ. eigenvalues -- -0.34940 Beta virt. eigenvalues -- -0.03274 0.02651 0.03313 0.03773 0.03870 Beta virt. eigenvalues -- 0.05158 0.05435 0.05678 0.05720 0.06263 Beta virt. eigenvalues -- 0.07798 0.07938 0.08160 0.08823 0.09879 Beta virt. eigenvalues -- 0.10625 0.10993 0.11256 0.11667 0.12055 Beta virt. eigenvalues -- 0.12292 0.12895 0.13292 0.13508 0.13755 Beta virt. eigenvalues -- 0.14003 0.14484 0.15059 0.15574 0.15932 Beta virt. eigenvalues -- 0.16278 0.17134 0.17700 0.18183 0.18786 Beta virt. eigenvalues -- 0.19382 0.20040 0.20219 0.20605 0.21230 Beta virt. eigenvalues -- 0.21497 0.22042 0.23038 0.23396 0.23492 Beta virt. eigenvalues -- 0.23640 0.24153 0.24351 0.24890 0.25687 Beta virt. eigenvalues -- 0.25863 0.26188 0.26544 0.27877 0.28243 Beta virt. eigenvalues -- 0.28380 0.28924 0.29688 0.29817 0.30086 Beta virt. eigenvalues -- 0.30800 0.31178 0.31403 0.31581 0.33002 Beta virt. eigenvalues -- 0.33135 0.33450 0.34459 0.34638 0.34784 Beta virt. eigenvalues -- 0.35777 0.36129 0.36482 0.36635 0.36973 Beta virt. eigenvalues -- 0.37272 0.37547 0.38238 0.38790 0.38967 Beta virt. eigenvalues -- 0.39097 0.39830 0.40266 0.40738 0.41108 Beta virt. eigenvalues -- 0.41408 0.41544 0.42025 0.42808 0.43117 Beta virt. eigenvalues -- 0.43498 0.43681 0.44466 0.44853 0.45185 Beta virt. eigenvalues -- 0.45540 0.45884 0.46583 0.47420 0.48492 Beta virt. eigenvalues -- 0.48722 0.48942 0.49518 0.49992 0.50906 Beta virt. eigenvalues -- 0.51201 0.51885 0.51971 0.52486 0.53033 Beta virt. eigenvalues -- 0.53643 0.53943 0.54179 0.55239 0.55338 Beta virt. eigenvalues -- 0.56064 0.56279 0.56580 0.57993 0.58283 Beta virt. eigenvalues -- 0.58919 0.59412 0.59980 0.60527 0.61384 Beta virt. eigenvalues -- 0.61463 0.62099 0.62859 0.63270 0.64032 Beta virt. eigenvalues -- 0.64578 0.65188 0.65822 0.66536 0.67271 Beta virt. eigenvalues -- 0.68129 0.68794 0.69422 0.70172 0.70408 Beta virt. eigenvalues -- 0.70874 0.72912 0.73162 0.73269 0.73878 Beta virt. eigenvalues -- 0.74465 0.74682 0.75155 0.75665 0.76686 Beta virt. eigenvalues -- 0.77116 0.78275 0.78379 0.79035 0.79327 Beta virt. eigenvalues -- 0.80898 0.81063 0.81753 0.81885 0.82880 Beta virt. eigenvalues -- 0.82994 0.83239 0.84225 0.84615 0.85185 Beta virt. eigenvalues -- 0.85446 0.86072 0.86837 0.87237 0.87505 Beta virt. eigenvalues -- 0.88529 0.88854 0.89883 0.90236 0.91029 Beta virt. eigenvalues -- 0.91748 0.92138 0.92501 0.93228 0.93534 Beta virt. eigenvalues -- 0.93751 0.95508 0.95828 0.96286 0.96728 Beta virt. eigenvalues -- 0.97077 0.97824 0.98986 0.99579 1.00066 Beta virt. eigenvalues -- 1.00121 1.01184 1.02336 1.02956 1.03316 Beta virt. eigenvalues -- 1.04186 1.04492 1.05787 1.06020 1.06745 Beta virt. eigenvalues -- 1.07102 1.07281 1.08092 1.08325 1.09069 Beta virt. eigenvalues -- 1.09524 1.09861 1.10334 1.11298 1.11700 Beta virt. eigenvalues -- 1.12352 1.12739 1.14366 1.15096 1.15557 Beta virt. eigenvalues -- 1.15845 1.16239 1.17321 1.18395 1.18815 Beta virt. eigenvalues -- 1.19243 1.19936 1.20928 1.21342 1.22269 Beta virt. eigenvalues -- 1.23219 1.23364 1.24295 1.25727 1.26166 Beta virt. eigenvalues -- 1.26929 1.27927 1.28678 1.28962 1.30121 Beta virt. eigenvalues -- 1.30479 1.30927 1.31771 1.33197 1.34030 Beta virt. eigenvalues -- 1.34369 1.35005 1.35929 1.37264 1.37676 Beta virt. eigenvalues -- 1.38289 1.39448 1.39799 1.40397 1.41576 Beta virt. eigenvalues -- 1.41957 1.43123 1.43746 1.44038 1.44393 Beta virt. eigenvalues -- 1.46134 1.46344 1.46853 1.47305 1.48696 Beta virt. eigenvalues -- 1.48923 1.49491 1.50784 1.51894 1.52241 Beta virt. eigenvalues -- 1.52613 1.53454 1.54138 1.54759 1.55852 Beta virt. eigenvalues -- 1.56228 1.56792 1.57085 1.58148 1.58973 Beta virt. eigenvalues -- 1.59077 1.59830 1.60659 1.60881 1.62506 Beta virt. eigenvalues -- 1.62955 1.63542 1.63724 1.63883 1.65021 Beta virt. eigenvalues -- 1.65224 1.66144 1.67139 1.67656 1.68418 Beta virt. eigenvalues -- 1.68728 1.69408 1.69942 1.70130 1.70853 Beta virt. eigenvalues -- 1.72040 1.72995 1.73438 1.74410 1.74690 Beta virt. eigenvalues -- 1.75775 1.76454 1.76827 1.78106 1.78565 Beta virt. eigenvalues -- 1.79088 1.80030 1.80729 1.81408 1.82514 Beta virt. eigenvalues -- 1.84260 1.84796 1.85430 1.86078 1.86682 Beta virt. eigenvalues -- 1.88453 1.88610 1.89105 1.89848 1.91126 Beta virt. eigenvalues -- 1.92342 1.92776 1.94098 1.94363 1.95290 Beta virt. eigenvalues -- 1.96527 1.98045 1.98862 1.99174 1.99854 Beta virt. eigenvalues -- 2.01276 2.01889 2.02740 2.03715 2.04125 Beta virt. eigenvalues -- 2.04817 2.05304 2.07027 2.08114 2.08904 Beta virt. eigenvalues -- 2.08926 2.10315 2.11671 2.12545 2.12771 Beta virt. eigenvalues -- 2.14141 2.14523 2.15634 2.16093 2.17499 Beta virt. eigenvalues -- 2.18401 2.18758 2.19178 2.20478 2.20833 Beta virt. eigenvalues -- 2.22194 2.23532 2.24583 2.25253 2.27271 Beta virt. eigenvalues -- 2.27364 2.28649 2.29817 2.31236 2.32056 Beta virt. eigenvalues -- 2.32841 2.34152 2.34870 2.36203 2.37889 Beta virt. eigenvalues -- 2.38456 2.40617 2.40768 2.41865 2.42889 Beta virt. eigenvalues -- 2.43598 2.44164 2.45699 2.49061 2.51563 Beta virt. eigenvalues -- 2.53271 2.54899 2.56052 2.57749 2.61216 Beta virt. eigenvalues -- 2.62195 2.63396 2.64384 2.65516 2.67895 Beta virt. eigenvalues -- 2.70436 2.71840 2.72530 2.74107 2.75760 Beta virt. eigenvalues -- 2.77841 2.78506 2.82323 2.82931 2.83738 Beta virt. eigenvalues -- 2.86435 2.87647 2.89178 2.92342 2.95268 Beta virt. eigenvalues -- 3.00419 3.00794 3.01336 3.04386 3.04773 Beta virt. eigenvalues -- 3.06097 3.07118 3.09859 3.13660 3.18456 Beta virt. eigenvalues -- 3.19482 3.21094 3.21552 3.24916 3.25193 Beta virt. eigenvalues -- 3.26757 3.28401 3.30198 3.32366 3.33981 Beta virt. eigenvalues -- 3.34620 3.36253 3.37140 3.37524 3.38642 Beta virt. eigenvalues -- 3.39296 3.41820 3.43686 3.44680 3.45689 Beta virt. eigenvalues -- 3.47129 3.49508 3.50164 3.50312 3.52890 Beta virt. eigenvalues -- 3.53157 3.54406 3.54848 3.55700 3.56333 Beta virt. eigenvalues -- 3.57409 3.58847 3.60308 3.60660 3.61575 Beta virt. eigenvalues -- 3.62228 3.64178 3.64889 3.66023 3.67221 Beta virt. eigenvalues -- 3.67780 3.69565 3.71063 3.72008 3.72794 Beta virt. eigenvalues -- 3.73949 3.74709 3.75558 3.76890 3.77742 Beta virt. eigenvalues -- 3.78381 3.79084 3.80678 3.81257 3.82807 Beta virt. eigenvalues -- 3.83613 3.84862 3.85205 3.86526 3.86758 Beta virt. eigenvalues -- 3.89514 3.91290 3.92056 3.93216 3.93884 Beta virt. eigenvalues -- 3.95151 3.97117 3.98204 3.98475 4.01195 Beta virt. eigenvalues -- 4.01387 4.02404 4.03573 4.05497 4.06339 Beta virt. eigenvalues -- 4.07067 4.09253 4.09879 4.10817 4.12878 Beta virt. eigenvalues -- 4.13219 4.13457 4.15026 4.16487 4.16910 Beta virt. eigenvalues -- 4.18386 4.19757 4.21617 4.23869 4.25709 Beta virt. eigenvalues -- 4.26384 4.27897 4.28856 4.29463 4.32614 Beta virt. eigenvalues -- 4.33405 4.35214 4.37057 4.38832 4.40218 Beta virt. eigenvalues -- 4.41459 4.41691 4.42923 4.44579 4.45308 Beta virt. eigenvalues -- 4.46095 4.48113 4.50081 4.50685 4.53374 Beta virt. eigenvalues -- 4.54002 4.55388 4.55688 4.56804 4.57668 Beta virt. eigenvalues -- 4.59514 4.61627 4.62948 4.63770 4.64235 Beta virt. eigenvalues -- 4.64576 4.65856 4.68061 4.70556 4.72801 Beta virt. eigenvalues -- 4.73668 4.74039 4.74951 4.76764 4.78180 Beta virt. eigenvalues -- 4.79804 4.81138 4.82380 4.84714 4.86981 Beta virt. eigenvalues -- 4.87991 4.89251 4.90806 4.92445 4.93063 Beta virt. eigenvalues -- 4.95259 4.97049 4.97611 4.99294 5.01673 Beta virt. eigenvalues -- 5.02726 5.04735 5.05343 5.07211 5.07499 Beta virt. eigenvalues -- 5.08535 5.09532 5.11027 5.12442 5.14142 Beta virt. eigenvalues -- 5.16227 5.17458 5.18208 5.19236 5.19369 Beta virt. eigenvalues -- 5.22043 5.24320 5.25448 5.26408 5.28384 Beta virt. eigenvalues -- 5.30143 5.31050 5.33478 5.33853 5.36716 Beta virt. eigenvalues -- 5.38179 5.39927 5.41504 5.42344 5.43978 Beta virt. eigenvalues -- 5.46485 5.46790 5.49218 5.50415 5.52128 Beta virt. eigenvalues -- 5.56151 5.57506 5.58254 5.58949 5.61426 Beta virt. eigenvalues -- 5.64987 5.67141 5.68127 5.70103 5.75047 Beta virt. eigenvalues -- 5.77369 5.80479 5.84490 5.85143 5.88431 Beta virt. eigenvalues -- 5.88920 5.90650 5.93389 5.94675 5.95910 Beta virt. eigenvalues -- 5.97629 5.98786 6.01063 6.01706 6.05988 Beta virt. eigenvalues -- 6.08833 6.11104 6.15820 6.21361 6.22437 Beta virt. eigenvalues -- 6.23950 6.25201 6.32110 6.39893 6.40322 Beta virt. eigenvalues -- 6.45492 6.46124 6.49342 6.57062 6.58995 Beta virt. eigenvalues -- 6.59696 6.61311 6.62476 6.63303 6.67659 Beta virt. eigenvalues -- 6.69071 6.70892 6.76307 6.77528 6.78233 Beta virt. eigenvalues -- 6.81427 6.82172 6.89274 6.94759 6.96103 Beta virt. eigenvalues -- 7.06418 7.08018 7.17168 7.18608 7.18869 Beta virt. eigenvalues -- 7.24816 7.25414 7.28113 7.34832 7.39041 Beta virt. eigenvalues -- 7.47076 7.54830 7.66568 7.78018 7.95679 Beta virt. eigenvalues -- 7.96419 8.26692 8.34217 13.18719 14.53333 Beta virt. eigenvalues -- 16.74380 17.31765 17.65439 17.77344 18.10621 Beta virt. eigenvalues -- 18.40862 19.36669 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.387575 0.472483 0.015887 0.002234 -0.053263 -0.044092 2 C 0.472483 7.058367 0.433986 0.429617 -0.704893 0.033534 3 H 0.015887 0.433986 0.367307 -0.007528 -0.106769 0.022294 4 H 0.002234 0.429617 -0.007528 0.395951 -0.026543 -0.007935 5 C -0.053263 -0.704893 -0.106769 -0.026543 6.369201 -0.598146 6 C -0.044092 0.033534 0.022294 -0.007935 -0.598146 6.699008 7 H -0.002763 0.012577 -0.007288 0.003305 0.016763 0.289387 8 H -0.033833 -0.125514 -0.008488 -0.008408 -0.072889 0.427566 9 C 0.009707 -0.029047 0.001344 0.001146 0.035419 -0.096567 10 H 0.003134 0.010426 0.001158 -0.000938 -0.098467 0.003749 11 H 0.000195 -0.007151 0.001956 -0.001122 0.009411 -0.022661 12 C -0.000923 -0.022903 0.002617 -0.000374 -0.071511 -0.020637 13 H -0.000344 0.000750 0.000675 0.000093 -0.004769 -0.018488 14 H 0.000363 -0.002558 -0.000554 -0.000124 -0.004594 -0.013020 15 C 0.003204 -0.055556 -0.013522 -0.018790 -0.200174 -0.085990 16 H -0.002373 -0.036157 -0.002234 -0.001230 0.029909 -0.003403 17 H 0.001532 0.014834 -0.001430 0.000389 -0.037928 -0.072133 18 H -0.002810 -0.022011 -0.000332 -0.012381 -0.095033 0.023685 19 O 0.017504 0.008938 0.007078 0.004625 -0.815441 0.350427 20 H -0.006266 -0.054393 -0.003592 -0.001204 0.128952 -0.065664 21 O 0.000023 0.001352 -0.000021 0.000035 -0.001245 -0.011839 22 O 0.000017 0.000211 0.000001 0.000010 0.002804 0.013527 7 8 9 10 11 12 1 H -0.002763 -0.033833 0.009707 0.003134 0.000195 -0.000923 2 C 0.012577 -0.125514 -0.029047 0.010426 -0.007151 -0.022903 3 H -0.007288 -0.008488 0.001344 0.001158 0.001956 0.002617 4 H 0.003305 -0.008408 0.001146 -0.000938 -0.001122 -0.000374 5 C 0.016763 -0.072889 0.035419 -0.098467 0.009411 -0.071511 6 C 0.289387 0.427566 -0.096567 0.003749 -0.022661 -0.020637 7 H 0.604500 -0.049748 -0.040214 0.015638 -0.062006 -0.056943 8 H -0.049748 0.605975 -0.115324 -0.030611 0.015297 -0.014021 9 C -0.040214 -0.115324 6.008594 0.401709 0.408835 -0.267340 10 H 0.015638 -0.030611 0.401709 0.650624 -0.069464 -0.098949 11 H -0.062006 0.015297 0.408835 -0.069464 0.708841 -0.085394 12 C -0.056943 -0.014021 -0.267340 -0.098949 -0.085394 6.388433 13 H -0.022180 0.009389 -0.022220 -0.083371 0.049819 0.397893 14 H 0.012498 -0.018648 -0.015352 0.057237 -0.073212 0.297266 15 C -0.014039 0.030956 -0.021518 0.001611 -0.033248 -0.015619 16 H -0.014777 0.006804 -0.003667 -0.001371 -0.005877 0.003586 17 H 0.004299 -0.002774 0.007722 -0.009548 -0.028195 -0.000644 18 H 0.002174 0.005207 0.003697 0.000086 0.009783 -0.000629 19 O 0.002281 -0.015660 -0.019555 0.041672 0.002976 0.016809 20 H -0.003920 0.018511 0.005214 -0.030251 -0.007561 -0.001312 21 O 0.003967 0.005047 -0.071878 -0.023983 -0.015978 0.085495 22 O 0.002467 0.001620 -0.042627 -0.002704 -0.001149 -0.107908 13 14 15 16 17 18 1 H -0.000344 0.000363 0.003204 -0.002373 0.001532 -0.002810 2 C 0.000750 -0.002558 -0.055556 -0.036157 0.014834 -0.022011 3 H 0.000675 -0.000554 -0.013522 -0.002234 -0.001430 -0.000332 4 H 0.000093 -0.000124 -0.018790 -0.001230 0.000389 -0.012381 5 C -0.004769 -0.004594 -0.200174 0.029909 -0.037928 -0.095033 6 C -0.018488 -0.013020 -0.085990 -0.003403 -0.072133 0.023685 7 H -0.022180 0.012498 -0.014039 -0.014777 0.004299 0.002174 8 H 0.009389 -0.018648 0.030956 0.006804 -0.002774 0.005207 9 C -0.022220 -0.015352 -0.021518 -0.003667 0.007722 0.003697 10 H -0.083371 0.057237 0.001611 -0.001371 -0.009548 0.000086 11 H 0.049819 -0.073212 -0.033248 -0.005877 -0.028195 0.009783 12 C 0.397893 0.297266 -0.015619 0.003586 -0.000644 -0.000629 13 H 0.706577 -0.255879 -0.007397 -0.000394 -0.001434 -0.000187 14 H -0.255879 0.716204 0.009920 0.000979 0.001068 0.000103 15 C -0.007397 0.009920 6.453771 0.386168 0.389686 0.480304 16 H -0.000394 0.000979 0.386168 0.363478 0.004353 -0.013111 17 H -0.001434 0.001068 0.389686 0.004353 0.406663 -0.020202 18 H -0.000187 0.000103 0.480304 -0.013111 -0.020202 0.463278 19 O -0.000447 0.001691 0.051656 -0.000313 0.000239 -0.007657 20 H -0.000742 -0.000325 0.017373 -0.002517 0.025937 -0.002092 21 O 0.005298 0.017184 0.001334 -0.000102 0.000951 0.000023 22 O 0.038478 0.029874 -0.000298 0.000013 0.000006 0.000002 19 20 21 22 1 H 0.017504 -0.006266 0.000023 0.000017 2 C 0.008938 -0.054393 0.001352 0.000211 3 H 0.007078 -0.003592 -0.000021 0.000001 4 H 0.004625 -0.001204 0.000035 0.000010 5 C -0.815441 0.128952 -0.001245 0.002804 6 C 0.350427 -0.065664 -0.011839 0.013527 7 H 0.002281 -0.003920 0.003967 0.002467 8 H -0.015660 0.018511 0.005047 0.001620 9 C -0.019555 0.005214 -0.071878 -0.042627 10 H 0.041672 -0.030251 -0.023983 -0.002704 11 H 0.002976 -0.007561 -0.015978 -0.001149 12 C 0.016809 -0.001312 0.085495 -0.107908 13 H -0.000447 -0.000742 0.005298 0.038478 14 H 0.001691 -0.000325 0.017184 0.029874 15 C 0.051656 0.017373 0.001334 -0.000298 16 H -0.000313 -0.002517 -0.000102 0.000013 17 H 0.000239 0.025937 0.000951 0.000006 18 H -0.007657 -0.002092 0.000023 0.000002 19 O 9.195317 0.078850 -0.001345 -0.000347 20 H 0.078850 0.759653 0.000271 0.000178 21 O -0.001345 0.000271 8.437772 -0.277434 22 O -0.000347 0.000178 -0.277434 8.735961 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000205 -0.000049 -0.000147 -0.000332 0.000471 -0.000243 2 C -0.000049 0.003320 0.000322 0.001060 -0.003652 0.000713 3 H -0.000147 0.000322 -0.000155 0.000169 0.000905 -0.000516 4 H -0.000332 0.001060 0.000169 0.000663 0.001676 -0.000906 5 C 0.000471 -0.003652 0.000905 0.001676 0.007411 -0.003584 6 C -0.000243 0.000713 -0.000516 -0.000906 -0.003584 0.014659 7 H -0.000121 0.000339 0.000187 0.000284 0.005129 0.002727 8 H 0.000013 -0.000569 -0.000169 -0.000515 -0.015863 0.001896 9 C -0.000004 -0.000298 -0.000002 -0.000188 0.006833 -0.013897 10 H -0.000045 0.000233 0.000069 -0.000112 -0.003389 0.002240 11 H 0.000084 0.000037 -0.000127 0.000048 -0.004641 0.003236 12 C -0.000004 -0.000154 -0.000074 -0.000075 0.005922 -0.001535 13 H 0.000045 -0.000208 -0.000065 -0.000032 -0.000621 0.000780 14 H -0.000041 0.000037 0.000075 0.000026 0.000971 -0.004887 15 C 0.000083 -0.000794 -0.000186 -0.000730 -0.000045 -0.000130 16 H -0.000017 -0.000131 -0.000063 -0.000079 0.002085 -0.000861 17 H -0.000082 0.000591 0.000094 0.000326 0.005693 0.000736 18 H 0.000174 -0.000784 -0.000250 -0.000987 -0.007453 0.000743 19 O -0.000028 0.000069 -0.000117 -0.000422 0.001329 0.000011 20 H 0.000005 -0.000038 0.000018 0.000097 0.000512 -0.000685 21 O 0.000019 -0.000002 0.000014 -0.000003 0.000182 -0.001061 22 O -0.000007 -0.000031 -0.000006 -0.000001 -0.000411 0.000806 7 8 9 10 11 12 1 H -0.000121 0.000013 -0.000004 -0.000045 0.000084 -0.000004 2 C 0.000339 -0.000569 -0.000298 0.000233 0.000037 -0.000154 3 H 0.000187 -0.000169 -0.000002 0.000069 -0.000127 -0.000074 4 H 0.000284 -0.000515 -0.000188 -0.000112 0.000048 -0.000075 5 C 0.005129 -0.015863 0.006833 -0.003389 -0.004641 0.005922 6 C 0.002727 0.001896 -0.013897 0.002240 0.003236 -0.001535 7 H -0.000189 -0.007274 0.000590 -0.006449 0.005227 0.004185 8 H -0.007274 0.021501 -0.001901 0.008753 -0.003878 -0.002662 9 C 0.000590 -0.001901 0.045735 0.000269 -0.003706 -0.022258 10 H -0.006449 0.008753 0.000269 -0.006623 0.009535 -0.007374 11 H 0.005227 -0.003878 -0.003706 0.009535 -0.008085 -0.004012 12 C 0.004185 -0.002662 -0.022258 -0.007374 -0.004012 0.004218 13 H 0.003725 -0.006090 -0.016832 0.005203 -0.005244 0.011211 14 H -0.005758 0.003674 -0.005987 -0.003786 0.008250 0.006235 15 C -0.002457 0.002186 0.001539 -0.000541 0.002095 -0.000033 16 H -0.000218 0.000229 0.000142 -0.000124 0.000212 -0.000094 17 H 0.000996 -0.000958 -0.001827 -0.001399 -0.001165 -0.000921 18 H 0.000179 0.000327 0.000851 0.000599 -0.000112 0.000022 19 O -0.000638 0.001417 -0.000808 -0.000036 0.000915 -0.000477 20 H 0.000033 0.000061 0.000473 -0.000194 -0.000072 -0.000023 21 O -0.000136 0.000046 0.027792 0.003937 0.000955 -0.017645 22 O -0.000041 0.000006 -0.013304 0.000110 0.000890 0.003640 13 14 15 16 17 18 1 H 0.000045 -0.000041 0.000083 -0.000017 -0.000082 0.000174 2 C -0.000208 0.000037 -0.000794 -0.000131 0.000591 -0.000784 3 H -0.000065 0.000075 -0.000186 -0.000063 0.000094 -0.000250 4 H -0.000032 0.000026 -0.000730 -0.000079 0.000326 -0.000987 5 C -0.000621 0.000971 -0.000045 0.002085 0.005693 -0.007453 6 C 0.000780 -0.004887 -0.000130 -0.000861 0.000736 0.000743 7 H 0.003725 -0.005758 -0.002457 -0.000218 0.000996 0.000179 8 H -0.006090 0.003674 0.002186 0.000229 -0.000958 0.000327 9 C -0.016832 -0.005987 0.001539 0.000142 -0.001827 0.000851 10 H 0.005203 -0.003786 -0.000541 -0.000124 -0.001399 0.000599 11 H -0.005244 0.008250 0.002095 0.000212 -0.001165 -0.000112 12 C 0.011211 0.006235 -0.000033 -0.000094 -0.000921 0.000022 13 H 0.038034 -0.015863 0.000557 0.000027 -0.000112 0.000076 14 H -0.015863 0.031483 -0.000655 -0.000042 0.000186 -0.000104 15 C 0.000557 -0.000655 0.001532 -0.001071 -0.004860 0.004022 16 H 0.000027 -0.000042 -0.001071 -0.000367 0.000816 -0.000250 17 H -0.000112 0.000186 -0.004860 0.000816 0.007971 -0.005774 18 H 0.000076 -0.000104 0.004022 -0.000250 -0.005774 0.008100 19 O 0.000197 -0.000152 -0.000373 -0.000285 -0.000638 0.001017 20 H -0.000060 0.000035 -0.000096 0.000067 0.000270 -0.000432 21 O -0.013734 -0.012113 -0.000041 0.000015 0.000108 -0.000015 22 O 0.009624 0.007918 -0.000044 -0.000006 -0.000009 0.000000 19 20 21 22 1 H -0.000028 0.000005 0.000019 -0.000007 2 C 0.000069 -0.000038 -0.000002 -0.000031 3 H -0.000117 0.000018 0.000014 -0.000006 4 H -0.000422 0.000097 -0.000003 -0.000001 5 C 0.001329 0.000512 0.000182 -0.000411 6 C 0.000011 -0.000685 -0.001061 0.000806 7 H -0.000638 0.000033 -0.000136 -0.000041 8 H 0.001417 0.000061 0.000046 0.000006 9 C -0.000808 0.000473 0.027792 -0.013304 10 H -0.000036 -0.000194 0.003937 0.000110 11 H 0.000915 -0.000072 0.000955 0.000890 12 C -0.000477 -0.000023 -0.017645 0.003640 13 H 0.000197 -0.000060 -0.013734 0.009624 14 H -0.000152 0.000035 -0.012113 0.007918 15 C -0.000373 -0.000096 -0.000041 -0.000044 16 H -0.000285 0.000067 0.000015 -0.000006 17 H -0.000638 0.000270 0.000108 -0.000009 18 H 0.001017 -0.000432 -0.000015 0.000000 19 O -0.000969 -0.000072 0.000058 0.000010 20 H -0.000072 0.000167 -0.000083 0.000021 21 O 0.000058 -0.000083 0.459517 -0.165819 22 O 0.000010 0.000021 -0.165819 0.871789 Mulliken charges and spin densities: 1 2 1 H 0.232810 -0.000020 2 C -1.416894 0.000010 3 H 0.297453 -0.000023 4 H 0.249172 -0.000034 5 C 2.299207 -0.000540 6 C -0.802600 0.000242 7 H 0.304022 0.000320 8 H 0.369545 0.000231 9 C -0.138079 0.003212 10 H 0.262613 0.000877 11 H 0.205906 0.000442 12 C -0.426992 -0.021908 13 H 0.208881 0.010618 14 H 0.239879 0.009503 15 C -1.359833 -0.000044 16 H 0.292233 -0.000013 17 H 0.316607 0.000040 18 H 0.188103 -0.000048 19 O -0.919297 0.000008 20 H 0.144899 0.000002 21 O -0.154930 0.281991 22 O -0.392705 0.715136 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.637460 -0.000067 5 C 2.299207 -0.000540 6 C -0.129032 0.000793 9 C 0.330440 0.004530 12 C 0.021767 -0.001788 15 C -0.562890 -0.000065 19 O -0.774398 0.000010 21 O -0.154930 0.281991 22 O -0.392705 0.715136 Electronic spatial extent (au): = 1994.4725 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3789 Y= -0.0427 Z= -1.4100 Tot= 2.7657 Quadrupole moment (field-independent basis, Debye-Ang): XX= -74.5843 YY= -54.0083 ZZ= -56.4401 XY= -2.3082 XZ= 3.3245 YZ= 1.1169 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.9067 YY= 7.6693 ZZ= 5.2375 XY= -2.3082 XZ= 3.3245 YZ= 1.1169 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -53.3897 YYY= 4.7753 ZZZ= 0.6864 XYY= 2.7011 XXY= -3.3717 XXZ= -9.0624 XZZ= 15.3048 YZZ= 2.5282 YYZ= 6.1885 XYZ= -2.0971 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2343.7594 YYYY= -269.1474 ZZZZ= -206.8231 XXXY= -12.4871 XXXZ= 9.6364 YYYX= -3.3537 YYYZ= 4.3933 ZZZX= 1.7894 ZZZY= 11.7250 XXYY= -383.5130 XXZZ= -379.6374 YYZZ= -73.0834 XXYZ= -4.2401 YYXZ= -8.4908 ZZXY= -2.4490 N-N= 4.759557866005D+02 E-N=-2.031747985021D+03 KE= 4.593151862168D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.00125 0.00045 0.00042 2 C(13) -0.00005 -0.05392 -0.01924 -0.01799 3 H(1) 0.00000 0.00166 0.00059 0.00055 4 H(1) -0.00001 -0.04595 -0.01640 -0.01533 5 C(13) -0.00014 -0.16007 -0.05712 -0.05339 6 C(13) -0.00071 -0.80002 -0.28547 -0.26686 7 H(1) 0.00010 0.43272 0.15440 0.14434 8 H(1) 0.00008 0.35335 0.12608 0.11786 9 C(13) -0.00101 -1.13941 -0.40657 -0.38007 10 H(1) -0.00008 -0.36036 -0.12859 -0.12020 11 H(1) -0.00008 -0.36213 -0.12922 -0.12080 12 C(13) -0.01083 -12.17123 -4.34300 -4.05989 13 H(1) 0.00504 22.54949 8.04622 7.52170 14 H(1) 0.00496 22.15766 7.90640 7.39100 15 C(13) 0.00001 0.00716 0.00256 0.00239 16 H(1) 0.00000 -0.00215 -0.00077 -0.00072 17 H(1) 0.00000 -0.00166 -0.00059 -0.00055 18 H(1) 0.00000 -0.01119 -0.00399 -0.00373 19 O(17) 0.00000 0.00030 0.00011 0.00010 20 H(1) 0.00000 -0.00005 -0.00002 -0.00002 21 O(17) 0.03914 -23.72637 -8.46616 -7.91426 22 O(17) 0.03928 -23.81203 -8.49672 -7.94284 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000773 -0.000339 -0.000434 2 Atom 0.000834 -0.000421 -0.000412 3 Atom 0.000754 -0.000367 -0.000388 4 Atom 0.000614 -0.000306 -0.000308 5 Atom 0.001307 -0.000671 -0.000636 6 Atom 0.002330 -0.001533 -0.000797 7 Atom 0.002385 -0.001200 -0.001186 8 Atom 0.002468 -0.000954 -0.001514 9 Atom 0.008421 -0.005149 -0.003272 10 Atom 0.007224 -0.004077 -0.003147 11 Atom 0.007137 -0.003492 -0.003646 12 Atom 0.014527 -0.001739 -0.012788 13 Atom 0.006573 0.002451 -0.009024 14 Atom 0.006243 -0.002394 -0.003849 15 Atom 0.001207 -0.000591 -0.000617 16 Atom 0.001036 -0.000596 -0.000440 17 Atom 0.001394 -0.000579 -0.000815 18 Atom 0.000758 -0.000362 -0.000396 19 Atom 0.001193 -0.000668 -0.000525 20 Atom 0.001418 -0.000760 -0.000657 21 Atom -0.806536 -0.684509 1.491044 22 Atom -1.528209 -1.253246 2.781455 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000362 -0.000075 -0.000019 2 Atom 0.000172 0.000042 0.000002 3 Atom 0.000263 0.000216 0.000043 4 Atom 0.000088 0.000007 -0.000001 5 Atom 0.000231 0.000103 -0.000024 6 Atom 0.000227 0.000093 -0.000232 7 Atom 0.001021 0.001084 0.000311 8 Atom 0.001493 -0.000311 -0.000121 9 Atom 0.000789 0.000268 -0.000473 10 Atom -0.001759 -0.003574 0.000463 11 Atom -0.003349 0.002679 -0.000774 12 Atom 0.011384 0.003001 0.002813 13 Atom 0.012255 -0.004434 -0.003226 14 Atom 0.008917 0.009688 0.006718 15 Atom -0.000344 0.000287 -0.000053 16 Atom -0.000238 0.000561 -0.000073 17 Atom -0.000828 0.000304 -0.000108 18 Atom -0.000250 0.000125 -0.000025 19 Atom -0.000082 -0.000490 0.000054 20 Atom -0.000450 -0.000648 0.000115 21 Atom 0.045412 -0.012824 -0.548363 22 Atom 0.023782 -0.039136 -1.020320 -------------------------------------------------------- --------------------------------------------------------------------------------- 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 -0.2854 0.8843 -0.3695 1 H(1) Bbb -0.0004 -0.233 -0.083 -0.078 -0.0532 0.3704 0.9274 Bcc 0.0009 0.472 0.169 0.158 0.9569 0.2843 -0.0586 Baa -0.0004 -0.060 -0.021 -0.020 -0.1362 0.9835 0.1192 2 C(13) Bbb -0.0004 -0.055 -0.020 -0.019 -0.0163 -0.1225 0.9923 Bcc 0.0009 0.115 0.041 0.038 0.9906 0.1332 0.0327 Baa -0.0004 -0.230 -0.082 -0.077 -0.2710 0.6068 0.7472 3 H(1) Bbb -0.0004 -0.225 -0.080 -0.075 -0.0535 0.7656 -0.6411 Bcc 0.0009 0.455 0.162 0.152 0.9611 0.2138 0.1750 Baa -0.0003 -0.168 -0.060 -0.056 -0.0935 0.9599 0.2642 4 H(1) Bbb -0.0003 -0.164 -0.058 -0.055 0.0175 -0.2638 0.9644 Bcc 0.0006 0.332 0.118 0.111 0.9955 0.0948 0.0078 Baa -0.0007 -0.096 -0.034 -0.032 -0.1242 0.8914 0.4358 5 C(13) Bbb -0.0006 -0.084 -0.030 -0.028 0.0046 -0.4387 0.8986 Bcc 0.0013 0.180 0.064 0.060 0.9922 0.1136 0.0504 Baa -0.0016 -0.217 -0.077 -0.072 -0.0616 0.9583 0.2791 6 C(13) Bbb -0.0007 -0.098 -0.035 -0.033 -0.0084 -0.2801 0.9599 Bcc 0.0023 0.315 0.112 0.105 0.9981 0.0568 0.0253 Baa -0.0015 -0.803 -0.287 -0.268 -0.0805 -0.5651 0.8211 7 H(1) Bbb -0.0015 -0.777 -0.277 -0.259 -0.3522 0.7867 0.5069 Bcc 0.0030 1.581 0.564 0.527 0.9325 0.2484 0.2624 Baa -0.0015 -0.821 -0.293 -0.274 0.0143 0.1671 0.9858 8 H(1) Bbb -0.0015 -0.807 -0.288 -0.269 -0.3574 0.9217 -0.1510 Bcc 0.0031 1.629 0.581 0.543 0.9338 0.3502 -0.0729 Baa -0.0053 -0.713 -0.254 -0.238 -0.0603 0.9707 0.2328 9 C(13) Bbb -0.0032 -0.424 -0.151 -0.141 -0.0066 -0.2336 0.9723 Bcc 0.0085 1.137 0.406 0.379 0.9982 0.0571 0.0205 Baa -0.0044 -2.341 -0.835 -0.781 0.2716 0.8405 0.4688 10 H(1) Bbb -0.0042 -2.246 -0.801 -0.749 0.1800 -0.5229 0.8332 Bcc 0.0086 4.587 1.637 1.530 0.9454 -0.1419 -0.2933 Baa -0.0045 -2.379 -0.849 -0.794 0.2772 0.9608 0.0013 11 H(1) Bbb -0.0043 -2.280 -0.814 -0.761 -0.2115 0.0597 0.9756 Bcc 0.0087 4.659 1.663 1.554 0.9373 -0.2707 0.2197 Baa -0.0135 -1.807 -0.645 -0.603 -0.0156 -0.2189 0.9756 12 C(13) Bbb -0.0074 -0.991 -0.354 -0.331 -0.4730 0.8613 0.1856 Bcc 0.0209 2.798 0.998 0.933 0.8810 0.4585 0.1169 Baa -0.0102 -5.441 -1.941 -1.815 0.2582 -0.0038 0.9661 13 H(1) Bbb -0.0078 -4.187 -1.494 -1.397 -0.6085 0.7760 0.1657 Bcc 0.0180 9.628 3.435 3.211 0.7503 0.6307 -0.1981 Baa -0.0103 -5.473 -1.953 -1.826 -0.2798 -0.4202 0.8632 14 H(1) Bbb -0.0079 -4.206 -1.501 -1.403 -0.6098 0.7723 0.1783 Bcc 0.0181 9.680 3.454 3.229 0.7416 0.4765 0.4723 Baa -0.0007 -0.089 -0.032 -0.030 -0.1562 -0.0232 0.9875 15 C(13) Bbb -0.0007 -0.088 -0.031 -0.029 0.1739 0.9835 0.0506 Bcc 0.0013 0.176 0.063 0.059 0.9723 -0.1796 0.1496 Baa -0.0006 -0.339 -0.121 -0.113 0.3100 0.7235 -0.6168 16 H(1) Bbb -0.0006 -0.332 -0.119 -0.111 -0.1469 0.6774 0.7208 Bcc 0.0013 0.672 0.240 0.224 0.9393 -0.1328 0.3163 Baa -0.0009 -0.470 -0.168 -0.157 0.3515 0.9316 -0.0927 17 H(1) Bbb -0.0009 -0.457 -0.163 -0.152 -0.0854 0.1305 0.9878 Bcc 0.0017 0.927 0.331 0.309 0.9323 -0.3392 0.1255 Baa -0.0004 -0.222 -0.079 -0.074 0.2236 0.9568 -0.1858 18 H(1) Bbb -0.0004 -0.218 -0.078 -0.073 -0.0613 0.2040 0.9770 Bcc 0.0008 0.440 0.157 0.147 0.9727 -0.2071 0.1042 Baa -0.0007 0.050 0.018 0.017 -0.1188 0.7969 -0.5923 19 O(17) Bbb -0.0006 0.046 0.016 0.015 0.2320 0.6023 0.7638 Bcc 0.0013 -0.096 -0.034 -0.032 0.9654 -0.0467 -0.2565 Baa -0.0009 -0.458 -0.164 -0.153 0.3128 0.7578 0.5727 20 H(1) Bbb -0.0008 -0.444 -0.158 -0.148 0.0979 -0.6254 0.7741 Bcc 0.0017 0.902 0.322 0.301 0.9448 -0.1860 -0.2698 Baa -0.8522 61.668 22.005 20.570 -0.6714 0.7225 0.1654 21 O(17) Bbb -0.7694 55.675 19.866 18.571 0.7411 0.6515 0.1623 Bcc 1.6217 -117.342 -41.871 -39.141 -0.0095 -0.2315 0.9728 Baa -1.5339 110.993 39.605 37.023 0.9358 -0.3448 -0.0730 22 O(17) Bbb -1.4913 107.910 38.505 35.995 0.3524 0.9095 0.2204 Bcc 3.0252 -218.903 -78.110 -73.018 -0.0096 -0.2320 0.9727 --------------------------------------------------------------------------------- 1\1\GINC-NODE359\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\04-Apr-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\M027\\0,2\H,2.82971594 52,1.904197515,0.4713161075\C,2.9740601149,1.0610323364,-0.2038021327\ H,2.9452524648,1.4271895922,-1.2301273073\H,3.9575138775,0.6337121962, -0.0123740836\C,1.894388752,0.0128552859,0.0245149734\C,0.5148712059,0 .6482117839,-0.2181040162\H,0.4818829049,1.0241393175,-1.244391506\H,0 .4383264895,1.5159575383,0.4416307318\C,-0.676909314,-0.2718877321,0.0 225897578\H,-0.6352528227,-0.6885615038,1.0313356156\H,-0.6698285926,- 1.1071365892,-0.6793095304\C,-1.9770202559,0.4823912195,-0.1326210595\ H,-2.0773352176,1.2863525065,0.5968523053\H,-2.1006590462,0.8910275231 ,-1.1359826924\C,2.1313319407,-1.1972079053,-0.875331501\H,2.024849897 7,-0.9283675072,-1.9268944535\H,1.422560527,-1.9996111359,-0.662062252 5\H,3.1368223105,-1.585295623,-0.7167711238\O,2.0242023636,-0.36713777 08,1.3940520368\H,1.5262644375,-1.1708158629,1.5461987995\O,-3.0608927 729,-0.4480207517,0.0932150417\O,-4.2213712095,0.1254965672,-0.0336747 106\\Version=EM64L-G09RevD.01\State=2-A\HF=-462.0450181\S2=0.754538\S2 -1=0.\S2A=0.750014\RMSD=2.659e-09\RMSF=1.654e-05\Dipole=0.9374876,0.01 89912,-0.5520353\Quadrupole=-9.5786067,5.7029753,3.8756314,-1.7211135, -2.5135151,-0.8330124\PG=C01 [X(C6H13O3)]\\@ ANYONE WHO IS NOT SHOCKED BY QUANTUM THEORY HAS NOT UNDERSTOOD IT. -- NIELS BOHR(1885-1962) Job cpu time: 3 days 22 hours 47 minutes 2.9 seconds. File lengths (MBytes): RWF= 539 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Wed Apr 4 20:01:11 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-r027-avtz.chk" ---- M027 ---- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,2.8297159452,1.904197515,0.4713161075 C,0,2.9740601149,1.0610323364,-0.2038021327 H,0,2.9452524648,1.4271895922,-1.2301273073 H,0,3.9575138775,0.6337121962,-0.0123740836 C,0,1.894388752,0.0128552859,0.0245149734 C,0,0.5148712059,0.6482117839,-0.2181040162 H,0,0.4818829049,1.0241393175,-1.244391506 H,0,0.4383264895,1.5159575383,0.4416307318 C,0,-0.676909314,-0.2718877321,0.0225897578 H,0,-0.6352528227,-0.6885615038,1.0313356156 H,0,-0.6698285926,-1.1071365892,-0.6793095304 C,0,-1.9770202559,0.4823912195,-0.1326210595 H,0,-2.0773352176,1.2863525065,0.5968523053 H,0,-2.1006590462,0.8910275231,-1.1359826924 C,0,2.1313319407,-1.1972079053,-0.875331501 H,0,2.0248498977,-0.9283675072,-1.9268944535 H,0,1.422560527,-1.9996111359,-0.6620622525 H,0,3.1368223105,-1.585295623,-0.7167711238 O,0,2.0242023636,-0.3671377708,1.3940520368 H,0,1.5262644375,-1.1708158629,1.5461987995 O,0,-3.0608927729,-0.4480207517,0.0932150417 O,0,-4.2213712095,0.1254965672,-0.0336747106 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0901 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0892 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.522 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5381 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5265 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4272 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0935 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0927 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5247 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0922 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.091 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5111 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0902 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0904 calculate D2E/DX2 analytically ! ! R16 R(12,21) 1.4462 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0906 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0916 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0894 calculate D2E/DX2 analytically ! ! R20 R(19,20) 0.9576 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.3007 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.6566 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.316 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.2401 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.73 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.7213 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.1173 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.1537 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 110.3277 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 105.2357 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 111.9439 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 110.0561 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 109.9072 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 108.4894 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 107.1951 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 115.2697 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.9495 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 109.3926 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.2164 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 110.2548 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 110.8144 calculate D2E/DX2 analytically ! ! A21 A(6,9,12) 110.7977 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 107.5698 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 108.5489 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 108.7626 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 112.2438 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 112.2804 calculate D2E/DX2 analytically ! ! A27 A(9,12,21) 107.918 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 109.2024 calculate D2E/DX2 analytically ! ! A29 A(13,12,21) 107.5168 calculate D2E/DX2 analytically ! ! A30 A(14,12,21) 107.4463 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 110.9669 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 111.5142 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 109.8689 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 107.8288 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.5586 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 107.9976 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 109.1854 calculate D2E/DX2 analytically ! ! A38 A(12,21,22) 111.7017 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 59.1716 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) -177.424 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -58.9187 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -61.0944 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 62.3101 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) -179.1846 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 178.6281 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -57.9675 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 60.5378 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) 59.0898 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -56.0772 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) -177.8851 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -63.3496 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -178.5166 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 59.6755 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 174.111 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 58.9441 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -62.8638 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -65.0437 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) 174.7247 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 55.0158 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 56.7242 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -63.5074 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) 176.7837 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 179.3483 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 59.1167 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -60.5923 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) -166.0345 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) 76.4852 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -47.2472 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) 55.1105 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) -63.8701 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,12) 175.3009 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) 177.6544 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) 58.6738 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,12) -62.1552 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) -65.6022 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 175.4172 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,12) 54.5881 calculate D2E/DX2 analytically ! ! D40 D(6,9,12,13) -62.3259 calculate D2E/DX2 analytically ! ! D41 D(6,9,12,14) 61.1506 calculate D2E/DX2 analytically ! ! D42 D(6,9,12,21) 179.3798 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,13) 58.8766 calculate D2E/DX2 analytically ! ! D44 D(10,9,12,14) -177.647 calculate D2E/DX2 analytically ! ! D45 D(10,9,12,21) -59.4178 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,13) 175.6371 calculate D2E/DX2 analytically ! ! D47 D(11,9,12,14) -60.8865 calculate D2E/DX2 analytically ! ! D48 D(11,9,12,21) 57.3427 calculate D2E/DX2 analytically ! ! D49 D(9,12,21,22) -179.4881 calculate D2E/DX2 analytically ! ! D50 D(13,12,21,22) 59.2304 calculate D2E/DX2 analytically ! ! D51 D(14,12,21,22) -58.2031 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 2.829716 1.904198 0.471316 2 6 0 2.974060 1.061032 -0.203802 3 1 0 2.945252 1.427190 -1.230127 4 1 0 3.957514 0.633712 -0.012374 5 6 0 1.894389 0.012855 0.024515 6 6 0 0.514871 0.648212 -0.218104 7 1 0 0.481883 1.024139 -1.244392 8 1 0 0.438326 1.515958 0.441631 9 6 0 -0.676909 -0.271888 0.022590 10 1 0 -0.635253 -0.688562 1.031336 11 1 0 -0.669829 -1.107137 -0.679310 12 6 0 -1.977020 0.482391 -0.132621 13 1 0 -2.077335 1.286353 0.596852 14 1 0 -2.100659 0.891028 -1.135983 15 6 0 2.131332 -1.197208 -0.875332 16 1 0 2.024850 -0.928368 -1.926894 17 1 0 1.422561 -1.999611 -0.662062 18 1 0 3.136822 -1.585296 -0.716771 19 8 0 2.024202 -0.367138 1.394052 20 1 0 1.526264 -1.170816 1.546199 21 8 0 -3.060893 -0.448021 0.093215 22 8 0 -4.221371 0.125497 -0.033675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089746 0.000000 3 H 1.770818 1.090066 0.000000 4 H 1.766357 1.089233 1.771215 0.000000 5 C 2.156767 1.522003 2.163050 2.154834 0.000000 6 C 2.722371 2.493639 2.745496 3.448815 1.538054 7 H 3.038170 2.700951 2.496166 3.708141 2.151277 8 H 2.422882 2.655840 3.014520 3.656386 2.133874 9 C 4.151280 3.893264 4.192400 4.722204 2.587017 10 H 4.363717 4.196878 4.733987 4.891957 2.811540 11 H 4.758034 4.266730 4.449160 4.988753 2.885301 12 C 5.048860 4.985287 5.130880 5.937681 3.902943 13 H 4.947387 5.119415 5.346408 6.100533 4.209983 14 H 5.283798 5.162425 5.075190 6.166860 4.251864 15 C 3.452523 2.502157 2.770525 2.726152 1.526473 16 H 3.797716 2.797813 2.623218 3.136984 2.170465 17 H 4.301669 3.461891 3.792658 3.712476 2.178080 18 H 3.698977 2.700496 3.061911 2.468543 2.155744 19 O 2.580554 2.344150 3.309722 2.591800 1.427192 20 H 3.508570 3.184299 4.058466 3.405355 1.962680 21 O 6.354145 6.227850 6.429730 7.102065 4.977142 22 O 7.289487 7.257989 7.381490 8.194687 6.117074 6 7 8 9 10 6 C 0.000000 7 H 1.093470 0.000000 8 H 1.092745 1.756830 0.000000 9 C 1.524748 2.151215 2.148427 0.000000 10 H 2.161214 3.059456 2.521949 1.092209 0.000000 11 H 2.167365 2.487588 3.060251 1.091033 1.761450 12 C 2.498865 2.752404 2.689224 1.511064 2.127502 13 H 2.791220 3.163626 2.530882 2.172345 2.483679 14 H 2.782527 2.588242 3.053825 2.172953 3.056106 15 C 2.539777 2.791285 3.458601 3.090097 3.398248 16 H 2.772292 2.580473 3.755222 3.395726 3.985571 17 H 2.834072 3.219790 3.813932 2.803846 2.970024 18 H 3.480209 3.759819 4.271012 4.100761 4.253065 19 O 2.430651 3.357944 2.639727 3.030839 2.703253 20 H 2.728469 3.700805 3.102004 2.825497 2.273722 21 O 3.752963 4.062968 4.027796 2.391524 2.611831 22 O 4.768568 4.939028 4.885906 3.567112 3.828470 11 12 13 14 15 11 H 0.000000 12 C 2.129370 0.000000 13 H 3.055888 1.090206 0.000000 14 H 2.499697 1.090415 1.777510 0.000000 15 C 2.809455 4.500137 5.103751 4.726353 0.000000 16 H 2.974848 4.607019 5.301151 4.577725 1.090595 17 H 2.274841 4.242381 4.963033 4.581863 1.091646 18 H 3.836747 5.546886 6.095852 5.808539 1.089387 19 O 3.479113 4.366029 4.493570 4.999854 2.418800 20 H 3.127262 4.221911 4.463728 4.959826 2.496119 21 O 2.597771 1.446184 2.056474 2.055730 5.334657 22 O 3.814405 2.274703 2.518341 2.509689 6.543300 16 17 18 19 20 16 H 0.000000 17 H 1.763552 0.000000 18 H 1.769869 1.764467 0.000000 19 O 3.368036 2.693427 2.679068 0.000000 20 H 3.517065 2.360947 2.808331 0.957596 0.000000 21 O 5.493301 4.804085 6.353042 5.249468 4.865759 22 O 6.611368 6.063408 7.585278 6.425596 6.100143 21 22 21 O 0.000000 22 O 1.300666 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 -2.827530 -1.901506 0.461146 2 6 0 -2.969206 -1.056546 -0.212291 3 1 0 -2.937799 -1.420190 -1.239433 4 1 0 -3.952822 -0.628825 -0.022605 5 6 0 -1.889263 -0.009899 0.021691 6 6 0 -0.509622 -0.645882 -0.218573 7 1 0 -0.474043 -1.019300 -1.245690 8 1 0 -0.435723 -1.515324 0.439227 9 6 0 0.682281 0.272558 0.027787 10 1 0 0.638120 0.686773 1.037439 11 1 0 0.677937 1.109545 -0.672060 12 6 0 1.982162 -0.482493 -0.125590 13 1 0 2.079688 -1.288345 0.602174 14 1 0 2.108296 -0.888757 -1.129604 15 6 0 -2.122573 1.202596 -0.875829 16 1 0 -2.013335 0.936262 -1.927746 17 1 0 -1.413703 2.003838 -0.658558 18 1 0 -3.128168 1.591186 -0.719170 19 8 0 -2.022640 0.366822 1.391789 20 1 0 -1.524427 1.169678 1.547341 21 8 0 3.066208 0.446392 0.105632 22 8 0 4.226536 -0.127844 -0.019375 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1128069 0.5774962 0.5695336 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 475.9700772329 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 = 475.9557866005 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.70D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r027-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) = -462.045018066 A.U. after 1 cycles NFock= 1 Conv=0.63D-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 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 0.11323968D+03 **** Warning!!: The largest beta MO coefficient is 0.91244742D+02 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= 7.15D+01 1.12D+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= 7.58D+00 2.92D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 8.61D-01 1.78D-01. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 2.28D-02 1.69D-02. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 2.89D-04 1.22D-03. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 2.74D-06 1.26D-04. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 2.67D-08 1.27D-05. 34 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 2.77D-10 1.21D-06. 4 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 3.15D-12 1.10D-07. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 1.06D-13 1.38D-08. 3 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 5.51D-15 4.86D-09. 2 vectors produced by pass 11 Test12= 7.16D-14 1.45D-09 XBig12= 2.19D-15 3.89D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 508 with 69 vectors. Isotropic polarizability for W= 0.000000 90.66 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 -- -19.37568 -19.32250 -19.25736 -10.35541 -10.35437 Alpha occ. eigenvalues -- -10.30520 -10.29688 -10.28548 -10.27761 -1.30983 Alpha occ. eigenvalues -- -1.13599 -0.99372 -0.91777 -0.86953 -0.80311 Alpha occ. eigenvalues -- -0.78151 -0.72082 -0.67393 -0.62787 -0.61992 Alpha occ. eigenvalues -- -0.59538 -0.57947 -0.56271 -0.54682 -0.54001 Alpha occ. eigenvalues -- -0.50302 -0.49352 -0.47805 -0.47197 -0.46057 Alpha occ. eigenvalues -- -0.44786 -0.44341 -0.43510 -0.41042 -0.37367 Alpha occ. eigenvalues -- -0.36697 -0.36411 Alpha virt. eigenvalues -- 0.02642 0.03301 0.03739 0.03837 0.05118 Alpha virt. eigenvalues -- 0.05437 0.05594 0.05697 0.06235 0.07713 Alpha virt. eigenvalues -- 0.07917 0.08134 0.08723 0.09878 0.10622 Alpha virt. eigenvalues -- 0.10956 0.11241 0.11652 0.12004 0.12266 Alpha virt. eigenvalues -- 0.12844 0.13255 0.13494 0.13662 0.13984 Alpha virt. eigenvalues -- 0.14407 0.14933 0.15529 0.15913 0.16258 Alpha virt. eigenvalues -- 0.17049 0.17693 0.18099 0.18666 0.19316 Alpha virt. eigenvalues -- 0.19720 0.20160 0.20501 0.20983 0.21447 Alpha virt. eigenvalues -- 0.22003 0.22895 0.23238 0.23380 0.23610 Alpha virt. eigenvalues -- 0.23864 0.24127 0.24728 0.25556 0.25773 Alpha virt. eigenvalues -- 0.25989 0.26391 0.27836 0.28220 0.28368 Alpha virt. eigenvalues -- 0.28860 0.29487 0.29791 0.30091 0.30781 Alpha virt. eigenvalues -- 0.31106 0.31339 0.31537 0.32968 0.33083 Alpha virt. eigenvalues -- 0.33397 0.34436 0.34572 0.34649 0.35716 Alpha virt. eigenvalues -- 0.36108 0.36428 0.36589 0.36898 0.37246 Alpha virt. eigenvalues -- 0.37526 0.38225 0.38749 0.38942 0.39078 Alpha virt. eigenvalues -- 0.39822 0.40255 0.40727 0.41101 0.41382 Alpha virt. eigenvalues -- 0.41535 0.41980 0.42796 0.43083 0.43486 Alpha virt. eigenvalues -- 0.43637 0.44390 0.44833 0.45162 0.45462 Alpha virt. eigenvalues -- 0.45852 0.46568 0.47399 0.48443 0.48705 Alpha virt. eigenvalues -- 0.48936 0.49503 0.49970 0.50898 0.51175 Alpha virt. eigenvalues -- 0.51870 0.51936 0.52463 0.53015 0.53571 Alpha virt. eigenvalues -- 0.53926 0.54154 0.55200 0.55304 0.56032 Alpha virt. eigenvalues -- 0.56261 0.56541 0.57969 0.58235 0.58911 Alpha virt. eigenvalues -- 0.59377 0.59962 0.60518 0.61272 0.61442 Alpha virt. eigenvalues -- 0.62085 0.62829 0.63246 0.64003 0.64434 Alpha virt. eigenvalues -- 0.65025 0.65809 0.66495 0.67242 0.68018 Alpha virt. eigenvalues -- 0.68695 0.69385 0.70137 0.70376 0.70815 Alpha virt. eigenvalues -- 0.72847 0.73087 0.73232 0.73765 0.74437 Alpha virt. eigenvalues -- 0.74565 0.75081 0.75450 0.76667 0.77034 Alpha virt. eigenvalues -- 0.78055 0.78340 0.78924 0.79287 0.80482 Alpha virt. eigenvalues -- 0.81001 0.81694 0.81826 0.82687 0.82893 Alpha virt. eigenvalues -- 0.83160 0.84186 0.84498 0.84980 0.85414 Alpha virt. eigenvalues -- 0.86006 0.86797 0.87147 0.87459 0.88499 Alpha virt. eigenvalues -- 0.88759 0.89845 0.90195 0.90988 0.91710 Alpha virt. eigenvalues -- 0.92025 0.92474 0.93186 0.93508 0.93734 Alpha virt. eigenvalues -- 0.95494 0.95819 0.96276 0.96660 0.97061 Alpha virt. eigenvalues -- 0.97817 0.98962 0.99510 0.99997 1.00108 Alpha virt. eigenvalues -- 1.01100 1.02177 1.02826 1.03284 1.04149 Alpha virt. eigenvalues -- 1.04363 1.05737 1.05961 1.06736 1.07081 Alpha virt. eigenvalues -- 1.07243 1.08009 1.08290 1.08959 1.09454 Alpha virt. eigenvalues -- 1.09825 1.10225 1.11290 1.11616 1.12249 Alpha virt. eigenvalues -- 1.12660 1.14311 1.15089 1.15450 1.15776 Alpha virt. eigenvalues -- 1.16096 1.17292 1.18367 1.18777 1.19241 Alpha virt. eigenvalues -- 1.19927 1.20897 1.21279 1.22217 1.23145 Alpha virt. eigenvalues -- 1.23342 1.24048 1.25696 1.26126 1.26825 Alpha virt. eigenvalues -- 1.27802 1.28591 1.28923 1.30106 1.30359 Alpha virt. eigenvalues -- 1.30826 1.31698 1.33129 1.33801 1.34246 Alpha virt. eigenvalues -- 1.34976 1.35712 1.37139 1.37484 1.38179 Alpha virt. eigenvalues -- 1.39420 1.39762 1.40371 1.41451 1.41888 Alpha virt. eigenvalues -- 1.43093 1.43547 1.43986 1.44374 1.46077 Alpha virt. eigenvalues -- 1.46230 1.46808 1.47278 1.48672 1.48880 Alpha virt. eigenvalues -- 1.49401 1.50741 1.51847 1.52190 1.52575 Alpha virt. eigenvalues -- 1.53423 1.54102 1.54716 1.55767 1.56186 Alpha virt. eigenvalues -- 1.56757 1.57056 1.58062 1.58935 1.59015 Alpha virt. eigenvalues -- 1.59757 1.60553 1.60857 1.62423 1.62913 Alpha virt. eigenvalues -- 1.63491 1.63678 1.63847 1.65010 1.65209 Alpha virt. eigenvalues -- 1.66083 1.67047 1.67579 1.68385 1.68693 Alpha virt. eigenvalues -- 1.69376 1.69897 1.70094 1.70777 1.71969 Alpha virt. eigenvalues -- 1.72974 1.73422 1.74379 1.74639 1.75714 Alpha virt. eigenvalues -- 1.76360 1.76773 1.78036 1.78524 1.79052 Alpha virt. eigenvalues -- 1.79996 1.80681 1.81375 1.82472 1.84204 Alpha virt. eigenvalues -- 1.84748 1.85398 1.85994 1.86569 1.88422 Alpha virt. eigenvalues -- 1.88574 1.89065 1.89802 1.91062 1.92216 Alpha virt. eigenvalues -- 1.92612 1.94039 1.94291 1.95156 1.96337 Alpha virt. eigenvalues -- 1.97958 1.98798 1.99047 1.99560 2.01067 Alpha virt. eigenvalues -- 2.01835 2.02461 2.03448 2.03956 2.04714 Alpha virt. eigenvalues -- 2.04886 2.06494 2.07804 2.07929 2.08721 Alpha virt. eigenvalues -- 2.09801 2.11541 2.12345 2.12477 2.13761 Alpha virt. eigenvalues -- 2.14325 2.15154 2.15795 2.17193 2.17919 Alpha virt. eigenvalues -- 2.18242 2.19044 2.20369 2.20590 2.21902 Alpha virt. eigenvalues -- 2.23113 2.24455 2.24930 2.26855 2.27223 Alpha virt. eigenvalues -- 2.28440 2.29455 2.30992 2.31707 2.32674 Alpha virt. eigenvalues -- 2.33931 2.34707 2.36114 2.37781 2.38152 Alpha virt. eigenvalues -- 2.40370 2.40599 2.41654 2.42675 2.43383 Alpha virt. eigenvalues -- 2.44047 2.45508 2.48862 2.51511 2.53154 Alpha virt. eigenvalues -- 2.54596 2.55898 2.57590 2.60981 2.62024 Alpha virt. eigenvalues -- 2.63208 2.64273 2.65118 2.67549 2.70159 Alpha virt. eigenvalues -- 2.71629 2.72475 2.73819 2.75336 2.77705 Alpha virt. eigenvalues -- 2.78271 2.81940 2.82455 2.83459 2.86355 Alpha virt. eigenvalues -- 2.87581 2.89065 2.92202 2.95111 3.00200 Alpha virt. eigenvalues -- 3.00601 3.01223 3.03913 3.04635 3.06031 Alpha virt. eigenvalues -- 3.06992 3.09756 3.13596 3.18270 3.19218 Alpha virt. eigenvalues -- 3.19683 3.21056 3.24839 3.24935 3.26596 Alpha virt. eigenvalues -- 3.28298 3.30126 3.32307 3.33710 3.34573 Alpha virt. eigenvalues -- 3.36001 3.37095 3.37436 3.38503 3.39261 Alpha virt. eigenvalues -- 3.41626 3.43645 3.44652 3.45612 3.47095 Alpha virt. eigenvalues -- 3.49448 3.50050 3.50290 3.52838 3.53123 Alpha virt. eigenvalues -- 3.54353 3.54829 3.55664 3.56314 3.57374 Alpha virt. eigenvalues -- 3.58842 3.60198 3.60563 3.61570 3.62188 Alpha virt. eigenvalues -- 3.64151 3.64810 3.65987 3.67186 3.67747 Alpha virt. eigenvalues -- 3.69547 3.71017 3.71985 3.72776 3.73899 Alpha virt. eigenvalues -- 3.74681 3.75529 3.76873 3.77665 3.78360 Alpha virt. eigenvalues -- 3.78977 3.80623 3.81250 3.82713 3.83558 Alpha virt. eigenvalues -- 3.84816 3.85164 3.86467 3.86723 3.89450 Alpha virt. eigenvalues -- 3.91264 3.91994 3.93183 3.93859 3.95053 Alpha virt. eigenvalues -- 3.96913 3.98064 3.98290 4.01129 4.01353 Alpha virt. eigenvalues -- 4.02345 4.03529 4.05462 4.06259 4.06942 Alpha virt. eigenvalues -- 4.09217 4.09742 4.10801 4.12358 4.12916 Alpha virt. eigenvalues -- 4.13354 4.14554 4.16394 4.16825 4.18331 Alpha virt. eigenvalues -- 4.19634 4.20927 4.23640 4.25565 4.26355 Alpha virt. eigenvalues -- 4.27858 4.28671 4.29383 4.32489 4.33106 Alpha virt. eigenvalues -- 4.35135 4.36714 4.38431 4.39536 4.41375 Alpha virt. eigenvalues -- 4.41520 4.42186 4.43993 4.45129 4.46030 Alpha virt. eigenvalues -- 4.47929 4.49929 4.50456 4.53062 4.53785 Alpha virt. eigenvalues -- 4.54900 4.55578 4.56781 4.57607 4.58903 Alpha virt. eigenvalues -- 4.61031 4.62840 4.63669 4.63919 4.64295 Alpha virt. eigenvalues -- 4.65712 4.67672 4.70490 4.72531 4.73522 Alpha virt. eigenvalues -- 4.74006 4.74846 4.76674 4.78135 4.79768 Alpha virt. eigenvalues -- 4.81091 4.82350 4.84632 4.86956 4.87908 Alpha virt. eigenvalues -- 4.89173 4.90760 4.92386 4.92911 4.95192 Alpha virt. eigenvalues -- 4.96834 4.97553 4.99153 5.01563 5.02672 Alpha virt. eigenvalues -- 5.04691 5.05306 5.07172 5.07437 5.08502 Alpha virt. eigenvalues -- 5.09507 5.10915 5.12423 5.14107 5.16199 Alpha virt. eigenvalues -- 5.17349 5.18201 5.19204 5.19304 5.21983 Alpha virt. eigenvalues -- 5.24286 5.25404 5.26342 5.28363 5.30093 Alpha virt. eigenvalues -- 5.31036 5.33405 5.33825 5.36690 5.38165 Alpha virt. eigenvalues -- 5.39906 5.41484 5.42302 5.43950 5.46430 Alpha virt. eigenvalues -- 5.46759 5.49176 5.50359 5.52116 5.56001 Alpha virt. eigenvalues -- 5.57481 5.58200 5.58889 5.61392 5.64906 Alpha virt. eigenvalues -- 5.66893 5.67907 5.69861 5.74861 5.77331 Alpha virt. eigenvalues -- 5.80272 5.84104 5.84855 5.88129 5.88868 Alpha virt. eigenvalues -- 5.90421 5.93168 5.94571 5.95831 5.96284 Alpha virt. eigenvalues -- 5.97754 6.00592 6.01209 6.05962 6.08784 Alpha virt. eigenvalues -- 6.10887 6.15483 6.17385 6.19385 6.22329 Alpha virt. eigenvalues -- 6.23168 6.31563 6.38096 6.39852 6.43575 Alpha virt. eigenvalues -- 6.44466 6.49311 6.56755 6.57832 6.58702 Alpha virt. eigenvalues -- 6.60729 6.61226 6.63268 6.66953 6.67687 Alpha virt. eigenvalues -- 6.70566 6.71703 6.76203 6.77327 6.78203 Alpha virt. eigenvalues -- 6.81397 6.87440 6.91283 6.92527 7.06384 Alpha virt. eigenvalues -- 7.07985 7.14275 7.16925 7.17768 7.24378 Alpha virt. eigenvalues -- 7.24641 7.25436 7.33571 7.38818 7.44090 Alpha virt. eigenvalues -- 7.54807 7.66563 7.77002 7.94489 7.96402 Alpha virt. eigenvalues -- 8.25666 8.34215 13.15730 14.51906 16.74380 Alpha virt. eigenvalues -- 17.31770 17.65430 17.77351 18.10623 18.40871 Alpha virt. eigenvalues -- 19.36670 Beta occ. eigenvalues -- -19.36684 -19.30566 -19.25736 -10.35541 -10.35473 Beta occ. eigenvalues -- -10.30521 -10.29689 -10.28548 -10.27761 -1.28153 Beta occ. eigenvalues -- -1.13599 -0.96740 -0.91324 -0.86246 -0.80308 Beta occ. eigenvalues -- -0.77355 -0.71868 -0.67362 -0.61047 -0.60375 Beta occ. eigenvalues -- -0.58794 -0.57238 -0.54760 -0.53989 -0.53184 Beta occ. eigenvalues -- -0.49827 -0.47738 -0.47403 -0.46607 -0.45665 Beta occ. eigenvalues -- -0.44613 -0.43817 -0.43149 -0.41011 -0.36897 Beta occ. eigenvalues -- -0.34940 Beta virt. eigenvalues -- -0.03274 0.02651 0.03313 0.03773 0.03870 Beta virt. eigenvalues -- 0.05158 0.05435 0.05678 0.05720 0.06263 Beta virt. eigenvalues -- 0.07798 0.07938 0.08160 0.08823 0.09879 Beta virt. eigenvalues -- 0.10625 0.10993 0.11256 0.11667 0.12055 Beta virt. eigenvalues -- 0.12292 0.12895 0.13292 0.13508 0.13755 Beta virt. eigenvalues -- 0.14003 0.14484 0.15059 0.15574 0.15932 Beta virt. eigenvalues -- 0.16278 0.17134 0.17700 0.18183 0.18786 Beta virt. eigenvalues -- 0.19382 0.20040 0.20219 0.20605 0.21230 Beta virt. eigenvalues -- 0.21497 0.22042 0.23038 0.23396 0.23492 Beta virt. eigenvalues -- 0.23640 0.24153 0.24351 0.24890 0.25687 Beta virt. eigenvalues -- 0.25863 0.26188 0.26544 0.27877 0.28243 Beta virt. eigenvalues -- 0.28380 0.28924 0.29688 0.29817 0.30086 Beta virt. eigenvalues -- 0.30800 0.31178 0.31403 0.31581 0.33002 Beta virt. eigenvalues -- 0.33135 0.33450 0.34459 0.34638 0.34784 Beta virt. eigenvalues -- 0.35777 0.36129 0.36482 0.36635 0.36973 Beta virt. eigenvalues -- 0.37272 0.37547 0.38238 0.38790 0.38967 Beta virt. eigenvalues -- 0.39097 0.39830 0.40266 0.40738 0.41108 Beta virt. eigenvalues -- 0.41408 0.41544 0.42025 0.42808 0.43117 Beta virt. eigenvalues -- 0.43498 0.43681 0.44466 0.44853 0.45185 Beta virt. eigenvalues -- 0.45540 0.45884 0.46583 0.47420 0.48492 Beta virt. eigenvalues -- 0.48722 0.48942 0.49518 0.49992 0.50906 Beta virt. eigenvalues -- 0.51201 0.51885 0.51971 0.52486 0.53033 Beta virt. eigenvalues -- 0.53643 0.53943 0.54179 0.55239 0.55338 Beta virt. eigenvalues -- 0.56064 0.56279 0.56580 0.57993 0.58283 Beta virt. eigenvalues -- 0.58919 0.59412 0.59980 0.60527 0.61384 Beta virt. eigenvalues -- 0.61463 0.62099 0.62859 0.63270 0.64032 Beta virt. eigenvalues -- 0.64578 0.65188 0.65822 0.66536 0.67271 Beta virt. eigenvalues -- 0.68129 0.68794 0.69422 0.70172 0.70408 Beta virt. eigenvalues -- 0.70874 0.72912 0.73162 0.73269 0.73878 Beta virt. eigenvalues -- 0.74465 0.74682 0.75155 0.75665 0.76686 Beta virt. eigenvalues -- 0.77116 0.78275 0.78379 0.79035 0.79327 Beta virt. eigenvalues -- 0.80898 0.81063 0.81753 0.81885 0.82880 Beta virt. eigenvalues -- 0.82994 0.83239 0.84225 0.84615 0.85185 Beta virt. eigenvalues -- 0.85446 0.86072 0.86837 0.87237 0.87505 Beta virt. eigenvalues -- 0.88529 0.88854 0.89883 0.90236 0.91029 Beta virt. eigenvalues -- 0.91748 0.92138 0.92501 0.93228 0.93534 Beta virt. eigenvalues -- 0.93751 0.95508 0.95828 0.96286 0.96728 Beta virt. eigenvalues -- 0.97077 0.97824 0.98986 0.99579 1.00066 Beta virt. eigenvalues -- 1.00121 1.01184 1.02336 1.02956 1.03316 Beta virt. eigenvalues -- 1.04186 1.04492 1.05787 1.06020 1.06745 Beta virt. eigenvalues -- 1.07102 1.07281 1.08092 1.08325 1.09069 Beta virt. eigenvalues -- 1.09524 1.09861 1.10334 1.11298 1.11700 Beta virt. eigenvalues -- 1.12352 1.12739 1.14366 1.15096 1.15557 Beta virt. eigenvalues -- 1.15845 1.16239 1.17321 1.18395 1.18815 Beta virt. eigenvalues -- 1.19243 1.19936 1.20928 1.21342 1.22269 Beta virt. eigenvalues -- 1.23219 1.23364 1.24295 1.25727 1.26166 Beta virt. eigenvalues -- 1.26929 1.27927 1.28678 1.28962 1.30121 Beta virt. eigenvalues -- 1.30479 1.30927 1.31771 1.33197 1.34030 Beta virt. eigenvalues -- 1.34369 1.35005 1.35929 1.37264 1.37676 Beta virt. eigenvalues -- 1.38289 1.39448 1.39799 1.40397 1.41576 Beta virt. eigenvalues -- 1.41957 1.43123 1.43746 1.44038 1.44393 Beta virt. eigenvalues -- 1.46134 1.46344 1.46853 1.47305 1.48696 Beta virt. eigenvalues -- 1.48923 1.49491 1.50784 1.51894 1.52241 Beta virt. eigenvalues -- 1.52613 1.53454 1.54138 1.54759 1.55852 Beta virt. eigenvalues -- 1.56228 1.56792 1.57085 1.58148 1.58973 Beta virt. eigenvalues -- 1.59077 1.59830 1.60659 1.60881 1.62506 Beta virt. eigenvalues -- 1.62955 1.63542 1.63724 1.63883 1.65021 Beta virt. eigenvalues -- 1.65224 1.66144 1.67139 1.67656 1.68418 Beta virt. eigenvalues -- 1.68728 1.69408 1.69942 1.70130 1.70853 Beta virt. eigenvalues -- 1.72040 1.72995 1.73438 1.74410 1.74690 Beta virt. eigenvalues -- 1.75775 1.76454 1.76827 1.78106 1.78565 Beta virt. eigenvalues -- 1.79088 1.80030 1.80729 1.81408 1.82514 Beta virt. eigenvalues -- 1.84260 1.84796 1.85430 1.86078 1.86682 Beta virt. eigenvalues -- 1.88453 1.88610 1.89105 1.89848 1.91126 Beta virt. eigenvalues -- 1.92342 1.92776 1.94098 1.94363 1.95290 Beta virt. eigenvalues -- 1.96527 1.98045 1.98862 1.99174 1.99854 Beta virt. eigenvalues -- 2.01276 2.01889 2.02740 2.03715 2.04125 Beta virt. eigenvalues -- 2.04817 2.05304 2.07027 2.08114 2.08904 Beta virt. eigenvalues -- 2.08926 2.10315 2.11671 2.12545 2.12771 Beta virt. eigenvalues -- 2.14141 2.14523 2.15634 2.16093 2.17499 Beta virt. eigenvalues -- 2.18401 2.18758 2.19178 2.20478 2.20833 Beta virt. eigenvalues -- 2.22194 2.23532 2.24583 2.25253 2.27271 Beta virt. eigenvalues -- 2.27364 2.28649 2.29817 2.31236 2.32056 Beta virt. eigenvalues -- 2.32841 2.34152 2.34870 2.36203 2.37889 Beta virt. eigenvalues -- 2.38456 2.40617 2.40768 2.41865 2.42889 Beta virt. eigenvalues -- 2.43598 2.44164 2.45699 2.49061 2.51563 Beta virt. eigenvalues -- 2.53271 2.54899 2.56052 2.57749 2.61216 Beta virt. eigenvalues -- 2.62195 2.63396 2.64384 2.65516 2.67895 Beta virt. eigenvalues -- 2.70436 2.71840 2.72530 2.74107 2.75760 Beta virt. eigenvalues -- 2.77841 2.78506 2.82323 2.82931 2.83738 Beta virt. eigenvalues -- 2.86435 2.87647 2.89178 2.92342 2.95268 Beta virt. eigenvalues -- 3.00419 3.00794 3.01336 3.04386 3.04773 Beta virt. eigenvalues -- 3.06097 3.07118 3.09859 3.13660 3.18456 Beta virt. eigenvalues -- 3.19482 3.21094 3.21552 3.24916 3.25193 Beta virt. eigenvalues -- 3.26757 3.28401 3.30198 3.32366 3.33981 Beta virt. eigenvalues -- 3.34620 3.36253 3.37140 3.37524 3.38642 Beta virt. eigenvalues -- 3.39296 3.41820 3.43686 3.44680 3.45689 Beta virt. eigenvalues -- 3.47129 3.49508 3.50164 3.50312 3.52890 Beta virt. eigenvalues -- 3.53157 3.54406 3.54848 3.55700 3.56333 Beta virt. eigenvalues -- 3.57409 3.58847 3.60308 3.60660 3.61575 Beta virt. eigenvalues -- 3.62228 3.64178 3.64889 3.66023 3.67221 Beta virt. eigenvalues -- 3.67780 3.69565 3.71063 3.72008 3.72794 Beta virt. eigenvalues -- 3.73949 3.74709 3.75558 3.76890 3.77742 Beta virt. eigenvalues -- 3.78381 3.79084 3.80678 3.81257 3.82807 Beta virt. eigenvalues -- 3.83613 3.84862 3.85205 3.86526 3.86758 Beta virt. eigenvalues -- 3.89514 3.91290 3.92056 3.93216 3.93884 Beta virt. eigenvalues -- 3.95151 3.97117 3.98204 3.98475 4.01195 Beta virt. eigenvalues -- 4.01387 4.02404 4.03573 4.05497 4.06339 Beta virt. eigenvalues -- 4.07067 4.09253 4.09879 4.10817 4.12878 Beta virt. eigenvalues -- 4.13219 4.13457 4.15026 4.16487 4.16910 Beta virt. eigenvalues -- 4.18386 4.19757 4.21617 4.23869 4.25709 Beta virt. eigenvalues -- 4.26384 4.27897 4.28856 4.29463 4.32614 Beta virt. eigenvalues -- 4.33405 4.35214 4.37057 4.38832 4.40218 Beta virt. eigenvalues -- 4.41459 4.41691 4.42923 4.44579 4.45308 Beta virt. eigenvalues -- 4.46095 4.48113 4.50081 4.50685 4.53374 Beta virt. eigenvalues -- 4.54002 4.55388 4.55688 4.56804 4.57668 Beta virt. eigenvalues -- 4.59514 4.61627 4.62948 4.63770 4.64235 Beta virt. eigenvalues -- 4.64576 4.65856 4.68061 4.70556 4.72801 Beta virt. eigenvalues -- 4.73668 4.74039 4.74951 4.76764 4.78180 Beta virt. eigenvalues -- 4.79804 4.81138 4.82380 4.84714 4.86981 Beta virt. eigenvalues -- 4.87991 4.89251 4.90806 4.92445 4.93063 Beta virt. eigenvalues -- 4.95259 4.97049 4.97611 4.99294 5.01673 Beta virt. eigenvalues -- 5.02726 5.04735 5.05343 5.07211 5.07499 Beta virt. eigenvalues -- 5.08535 5.09532 5.11027 5.12442 5.14142 Beta virt. eigenvalues -- 5.16227 5.17458 5.18208 5.19236 5.19369 Beta virt. eigenvalues -- 5.22043 5.24320 5.25448 5.26408 5.28384 Beta virt. eigenvalues -- 5.30143 5.31050 5.33478 5.33853 5.36716 Beta virt. eigenvalues -- 5.38179 5.39927 5.41504 5.42344 5.43978 Beta virt. eigenvalues -- 5.46485 5.46790 5.49218 5.50415 5.52128 Beta virt. eigenvalues -- 5.56151 5.57506 5.58254 5.58949 5.61426 Beta virt. eigenvalues -- 5.64987 5.67141 5.68127 5.70103 5.75047 Beta virt. eigenvalues -- 5.77369 5.80479 5.84490 5.85143 5.88431 Beta virt. eigenvalues -- 5.88920 5.90650 5.93389 5.94675 5.95910 Beta virt. eigenvalues -- 5.97629 5.98786 6.01063 6.01706 6.05988 Beta virt. eigenvalues -- 6.08833 6.11104 6.15820 6.21361 6.22437 Beta virt. eigenvalues -- 6.23951 6.25201 6.32110 6.39893 6.40322 Beta virt. eigenvalues -- 6.45492 6.46124 6.49342 6.57062 6.58995 Beta virt. eigenvalues -- 6.59696 6.61311 6.62476 6.63303 6.67659 Beta virt. eigenvalues -- 6.69071 6.70892 6.76307 6.77528 6.78233 Beta virt. eigenvalues -- 6.81427 6.82172 6.89274 6.94759 6.96103 Beta virt. eigenvalues -- 7.06418 7.08018 7.17168 7.18608 7.18869 Beta virt. eigenvalues -- 7.24816 7.25414 7.28113 7.34832 7.39041 Beta virt. eigenvalues -- 7.47076 7.54830 7.66568 7.78018 7.95679 Beta virt. eigenvalues -- 7.96419 8.26692 8.34217 13.18719 14.53333 Beta virt. eigenvalues -- 16.74380 17.31765 17.65439 17.77344 18.10621 Beta virt. eigenvalues -- 18.40862 19.36669 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.387575 0.472483 0.015887 0.002234 -0.053263 -0.044092 2 C 0.472483 7.058366 0.433986 0.429617 -0.704892 0.033533 3 H 0.015887 0.433986 0.367307 -0.007528 -0.106769 0.022294 4 H 0.002234 0.429617 -0.007528 0.395951 -0.026543 -0.007935 5 C -0.053263 -0.704892 -0.106769 -0.026543 6.369199 -0.598145 6 C -0.044092 0.033533 0.022294 -0.007935 -0.598145 6.699008 7 H -0.002763 0.012577 -0.007288 0.003305 0.016763 0.289386 8 H -0.033833 -0.125514 -0.008488 -0.008408 -0.072888 0.427566 9 C 0.009707 -0.029046 0.001344 0.001146 0.035419 -0.096567 10 H 0.003134 0.010426 0.001158 -0.000938 -0.098467 0.003749 11 H 0.000195 -0.007151 0.001956 -0.001122 0.009411 -0.022661 12 C -0.000923 -0.022903 0.002617 -0.000374 -0.071512 -0.020636 13 H -0.000344 0.000750 0.000675 0.000093 -0.004769 -0.018488 14 H 0.000363 -0.002558 -0.000554 -0.000124 -0.004594 -0.013020 15 C 0.003204 -0.055556 -0.013522 -0.018790 -0.200173 -0.085990 16 H -0.002373 -0.036157 -0.002234 -0.001230 0.029909 -0.003403 17 H 0.001532 0.014834 -0.001430 0.000389 -0.037928 -0.072133 18 H -0.002810 -0.022010 -0.000332 -0.012381 -0.095033 0.023685 19 O 0.017504 0.008938 0.007078 0.004625 -0.815440 0.350427 20 H -0.006266 -0.054393 -0.003592 -0.001204 0.128952 -0.065664 21 O 0.000023 0.001352 -0.000021 0.000035 -0.001245 -0.011839 22 O 0.000017 0.000211 0.000001 0.000010 0.002804 0.013527 7 8 9 10 11 12 1 H -0.002763 -0.033833 0.009707 0.003134 0.000195 -0.000923 2 C 0.012577 -0.125514 -0.029046 0.010426 -0.007151 -0.022903 3 H -0.007288 -0.008488 0.001344 0.001158 0.001956 0.002617 4 H 0.003305 -0.008408 0.001146 -0.000938 -0.001122 -0.000374 5 C 0.016763 -0.072888 0.035419 -0.098467 0.009411 -0.071512 6 C 0.289386 0.427566 -0.096567 0.003749 -0.022661 -0.020636 7 H 0.604500 -0.049748 -0.040214 0.015638 -0.062006 -0.056943 8 H -0.049748 0.605975 -0.115324 -0.030611 0.015297 -0.014021 9 C -0.040214 -0.115324 6.008594 0.401709 0.408835 -0.267341 10 H 0.015638 -0.030611 0.401709 0.650624 -0.069464 -0.098949 11 H -0.062006 0.015297 0.408835 -0.069464 0.708841 -0.085394 12 C -0.056943 -0.014021 -0.267341 -0.098949 -0.085394 6.388434 13 H -0.022180 0.009389 -0.022220 -0.083371 0.049819 0.397893 14 H 0.012498 -0.018648 -0.015352 0.057237 -0.073212 0.297266 15 C -0.014039 0.030956 -0.021518 0.001611 -0.033248 -0.015618 16 H -0.014777 0.006804 -0.003667 -0.001371 -0.005877 0.003586 17 H 0.004299 -0.002774 0.007722 -0.009547 -0.028195 -0.000644 18 H 0.002174 0.005207 0.003697 0.000086 0.009783 -0.000629 19 O 0.002281 -0.015660 -0.019555 0.041672 0.002976 0.016809 20 H -0.003920 0.018511 0.005214 -0.030251 -0.007561 -0.001312 21 O 0.003967 0.005047 -0.071878 -0.023983 -0.015978 0.085495 22 O 0.002467 0.001620 -0.042627 -0.002704 -0.001149 -0.107908 13 14 15 16 17 18 1 H -0.000344 0.000363 0.003204 -0.002373 0.001532 -0.002810 2 C 0.000750 -0.002558 -0.055556 -0.036157 0.014834 -0.022010 3 H 0.000675 -0.000554 -0.013522 -0.002234 -0.001430 -0.000332 4 H 0.000093 -0.000124 -0.018790 -0.001230 0.000389 -0.012381 5 C -0.004769 -0.004594 -0.200173 0.029909 -0.037928 -0.095033 6 C -0.018488 -0.013020 -0.085990 -0.003403 -0.072133 0.023685 7 H -0.022180 0.012498 -0.014039 -0.014777 0.004299 0.002174 8 H 0.009389 -0.018648 0.030956 0.006804 -0.002774 0.005207 9 C -0.022220 -0.015352 -0.021518 -0.003667 0.007722 0.003697 10 H -0.083371 0.057237 0.001611 -0.001371 -0.009547 0.000086 11 H 0.049819 -0.073212 -0.033248 -0.005877 -0.028195 0.009783 12 C 0.397893 0.297266 -0.015618 0.003586 -0.000644 -0.000629 13 H 0.706577 -0.255879 -0.007397 -0.000394 -0.001434 -0.000187 14 H -0.255879 0.716204 0.009920 0.000979 0.001068 0.000103 15 C -0.007397 0.009920 6.453771 0.386168 0.389686 0.480304 16 H -0.000394 0.000979 0.386168 0.363478 0.004353 -0.013111 17 H -0.001434 0.001068 0.389686 0.004353 0.406663 -0.020202 18 H -0.000187 0.000103 0.480304 -0.013111 -0.020202 0.463278 19 O -0.000447 0.001691 0.051656 -0.000313 0.000239 -0.007657 20 H -0.000742 -0.000325 0.017373 -0.002517 0.025937 -0.002092 21 O 0.005298 0.017184 0.001334 -0.000102 0.000951 0.000023 22 O 0.038478 0.029874 -0.000298 0.000013 0.000006 0.000002 19 20 21 22 1 H 0.017504 -0.006266 0.000023 0.000017 2 C 0.008938 -0.054393 0.001352 0.000211 3 H 0.007078 -0.003592 -0.000021 0.000001 4 H 0.004625 -0.001204 0.000035 0.000010 5 C -0.815440 0.128952 -0.001245 0.002804 6 C 0.350427 -0.065664 -0.011839 0.013527 7 H 0.002281 -0.003920 0.003967 0.002467 8 H -0.015660 0.018511 0.005047 0.001620 9 C -0.019555 0.005214 -0.071878 -0.042627 10 H 0.041672 -0.030251 -0.023983 -0.002704 11 H 0.002976 -0.007561 -0.015978 -0.001149 12 C 0.016809 -0.001312 0.085495 -0.107908 13 H -0.000447 -0.000742 0.005298 0.038478 14 H 0.001691 -0.000325 0.017184 0.029874 15 C 0.051656 0.017373 0.001334 -0.000298 16 H -0.000313 -0.002517 -0.000102 0.000013 17 H 0.000239 0.025937 0.000951 0.000006 18 H -0.007657 -0.002092 0.000023 0.000002 19 O 9.195317 0.078850 -0.001345 -0.000347 20 H 0.078850 0.759653 0.000271 0.000178 21 O -0.001345 0.000271 8.437772 -0.277434 22 O -0.000347 0.000178 -0.277434 8.735961 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000205 -0.000049 -0.000147 -0.000332 0.000471 -0.000243 2 C -0.000049 0.003320 0.000322 0.001059 -0.003652 0.000713 3 H -0.000147 0.000322 -0.000155 0.000169 0.000905 -0.000516 4 H -0.000332 0.001059 0.000169 0.000663 0.001676 -0.000906 5 C 0.000471 -0.003652 0.000905 0.001676 0.007411 -0.003584 6 C -0.000243 0.000713 -0.000516 -0.000906 -0.003584 0.014659 7 H -0.000121 0.000339 0.000187 0.000284 0.005129 0.002727 8 H 0.000013 -0.000569 -0.000169 -0.000515 -0.015863 0.001896 9 C -0.000004 -0.000298 -0.000002 -0.000188 0.006833 -0.013897 10 H -0.000045 0.000233 0.000069 -0.000112 -0.003389 0.002240 11 H 0.000084 0.000037 -0.000127 0.000048 -0.004641 0.003236 12 C -0.000004 -0.000154 -0.000074 -0.000075 0.005922 -0.001535 13 H 0.000045 -0.000208 -0.000065 -0.000032 -0.000621 0.000780 14 H -0.000041 0.000037 0.000075 0.000026 0.000971 -0.004887 15 C 0.000083 -0.000794 -0.000186 -0.000730 -0.000045 -0.000130 16 H -0.000017 -0.000131 -0.000063 -0.000079 0.002085 -0.000861 17 H -0.000082 0.000591 0.000094 0.000326 0.005693 0.000736 18 H 0.000174 -0.000784 -0.000250 -0.000987 -0.007453 0.000743 19 O -0.000028 0.000069 -0.000117 -0.000422 0.001329 0.000011 20 H 0.000005 -0.000038 0.000018 0.000097 0.000512 -0.000685 21 O 0.000019 -0.000002 0.000014 -0.000003 0.000182 -0.001061 22 O -0.000007 -0.000031 -0.000006 -0.000001 -0.000411 0.000806 7 8 9 10 11 12 1 H -0.000121 0.000013 -0.000004 -0.000045 0.000084 -0.000004 2 C 0.000339 -0.000569 -0.000298 0.000233 0.000037 -0.000154 3 H 0.000187 -0.000169 -0.000002 0.000069 -0.000127 -0.000074 4 H 0.000284 -0.000515 -0.000188 -0.000112 0.000048 -0.000075 5 C 0.005129 -0.015863 0.006833 -0.003389 -0.004641 0.005922 6 C 0.002727 0.001896 -0.013897 0.002240 0.003236 -0.001535 7 H -0.000189 -0.007274 0.000590 -0.006449 0.005227 0.004185 8 H -0.007274 0.021501 -0.001901 0.008753 -0.003878 -0.002662 9 C 0.000590 -0.001901 0.045735 0.000269 -0.003706 -0.022258 10 H -0.006449 0.008753 0.000269 -0.006623 0.009535 -0.007374 11 H 0.005227 -0.003878 -0.003706 0.009535 -0.008085 -0.004012 12 C 0.004185 -0.002662 -0.022258 -0.007374 -0.004012 0.004218 13 H 0.003725 -0.006090 -0.016832 0.005203 -0.005244 0.011211 14 H -0.005758 0.003674 -0.005987 -0.003786 0.008250 0.006235 15 C -0.002457 0.002186 0.001539 -0.000541 0.002095 -0.000033 16 H -0.000218 0.000229 0.000142 -0.000124 0.000212 -0.000094 17 H 0.000996 -0.000958 -0.001827 -0.001399 -0.001165 -0.000921 18 H 0.000179 0.000327 0.000851 0.000599 -0.000112 0.000022 19 O -0.000638 0.001417 -0.000808 -0.000036 0.000915 -0.000477 20 H 0.000033 0.000061 0.000473 -0.000194 -0.000072 -0.000023 21 O -0.000136 0.000046 0.027792 0.003937 0.000955 -0.017645 22 O -0.000041 0.000006 -0.013304 0.000110 0.000890 0.003640 13 14 15 16 17 18 1 H 0.000045 -0.000041 0.000083 -0.000017 -0.000082 0.000174 2 C -0.000208 0.000037 -0.000794 -0.000131 0.000591 -0.000784 3 H -0.000065 0.000075 -0.000186 -0.000063 0.000094 -0.000250 4 H -0.000032 0.000026 -0.000730 -0.000079 0.000326 -0.000987 5 C -0.000621 0.000971 -0.000045 0.002085 0.005693 -0.007453 6 C 0.000780 -0.004887 -0.000130 -0.000861 0.000736 0.000743 7 H 0.003725 -0.005758 -0.002457 -0.000218 0.000996 0.000179 8 H -0.006090 0.003674 0.002186 0.000229 -0.000958 0.000327 9 C -0.016832 -0.005987 0.001539 0.000142 -0.001827 0.000851 10 H 0.005203 -0.003786 -0.000541 -0.000124 -0.001399 0.000599 11 H -0.005244 0.008250 0.002095 0.000212 -0.001165 -0.000112 12 C 0.011211 0.006235 -0.000033 -0.000094 -0.000921 0.000022 13 H 0.038034 -0.015863 0.000557 0.000027 -0.000112 0.000076 14 H -0.015863 0.031483 -0.000655 -0.000042 0.000186 -0.000104 15 C 0.000557 -0.000655 0.001532 -0.001071 -0.004860 0.004022 16 H 0.000027 -0.000042 -0.001071 -0.000367 0.000816 -0.000250 17 H -0.000112 0.000186 -0.004860 0.000816 0.007971 -0.005774 18 H 0.000076 -0.000104 0.004022 -0.000250 -0.005774 0.008100 19 O 0.000197 -0.000152 -0.000373 -0.000285 -0.000638 0.001017 20 H -0.000060 0.000035 -0.000096 0.000067 0.000270 -0.000432 21 O -0.013734 -0.012113 -0.000041 0.000015 0.000108 -0.000015 22 O 0.009624 0.007918 -0.000044 -0.000006 -0.000009 0.000000 19 20 21 22 1 H -0.000028 0.000005 0.000019 -0.000007 2 C 0.000069 -0.000038 -0.000002 -0.000031 3 H -0.000117 0.000018 0.000014 -0.000006 4 H -0.000422 0.000097 -0.000003 -0.000001 5 C 0.001329 0.000512 0.000182 -0.000411 6 C 0.000011 -0.000685 -0.001061 0.000806 7 H -0.000638 0.000033 -0.000136 -0.000041 8 H 0.001417 0.000061 0.000046 0.000006 9 C -0.000808 0.000473 0.027792 -0.013304 10 H -0.000036 -0.000194 0.003937 0.000110 11 H 0.000915 -0.000072 0.000955 0.000890 12 C -0.000477 -0.000023 -0.017645 0.003640 13 H 0.000197 -0.000060 -0.013734 0.009624 14 H -0.000152 0.000035 -0.012113 0.007918 15 C -0.000373 -0.000096 -0.000041 -0.000044 16 H -0.000285 0.000067 0.000015 -0.000006 17 H -0.000638 0.000270 0.000108 -0.000009 18 H 0.001017 -0.000432 -0.000015 0.000000 19 O -0.000969 -0.000072 0.000058 0.000010 20 H -0.000072 0.000167 -0.000083 0.000021 21 O 0.000058 -0.000083 0.459517 -0.165819 22 O 0.000010 0.000021 -0.165819 0.871789 Mulliken charges and spin densities: 1 2 1 H 0.232810 -0.000020 2 C -1.416894 0.000010 3 H 0.297453 -0.000023 4 H 0.249171 -0.000034 5 C 2.299207 -0.000540 6 C -0.802600 0.000242 7 H 0.304022 0.000320 8 H 0.369545 0.000231 9 C -0.138079 0.003212 10 H 0.262613 0.000877 11 H 0.205906 0.000442 12 C -0.426993 -0.021908 13 H 0.208881 0.010618 14 H 0.239879 0.009503 15 C -1.359833 -0.000044 16 H 0.292233 -0.000013 17 H 0.316607 0.000040 18 H 0.188103 -0.000048 19 O -0.919297 0.000008 20 H 0.144899 0.000002 21 O -0.154930 0.281991 22 O -0.392705 0.715136 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.637459 -0.000067 5 C 2.299207 -0.000540 6 C -0.129032 0.000793 9 C 0.330440 0.004530 12 C 0.021767 -0.001788 15 C -0.562890 -0.000065 19 O -0.774398 0.000010 21 O -0.154930 0.281991 22 O -0.392705 0.715136 APT charges: 1 1 H -0.003595 2 C 0.001661 3 H -0.000135 4 H -0.011921 5 C 0.520677 6 C 0.023288 7 H -0.024586 8 H -0.025019 9 C 0.020451 10 H -0.010426 11 H -0.009037 12 C 0.449534 13 H -0.023217 14 H -0.025527 15 C -0.027937 16 H -0.000253 17 H -0.015607 18 H -0.006473 19 O -0.632801 20 H 0.241955 21 O -0.331165 22 O -0.109864 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.013991 5 C 0.520677 6 C -0.026317 9 C 0.000988 12 C 0.400789 15 C -0.050271 19 O -0.390847 21 O -0.331165 22 O -0.109864 Electronic spatial extent (au): = 1994.4725 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3789 Y= -0.0427 Z= -1.4100 Tot= 2.7657 Quadrupole moment (field-independent basis, Debye-Ang): XX= -74.5843 YY= -54.0083 ZZ= -56.4401 XY= -2.3082 XZ= 3.3245 YZ= 1.1169 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.9067 YY= 7.6693 ZZ= 5.2375 XY= -2.3082 XZ= 3.3245 YZ= 1.1169 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -53.3897 YYY= 4.7753 ZZZ= 0.6864 XYY= 2.7011 XXY= -3.3717 XXZ= -9.0624 XZZ= 15.3048 YZZ= 2.5282 YYZ= 6.1885 XYZ= -2.0971 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2343.7593 YYYY= -269.1474 ZZZZ= -206.8231 XXXY= -12.4871 XXXZ= 9.6364 YYYX= -3.3537 YYYZ= 4.3933 ZZZX= 1.7894 ZZZY= 11.7250 XXYY= -383.5130 XXZZ= -379.6374 YYZZ= -73.0834 XXYZ= -4.2401 YYXZ= -8.4908 ZZXY= -2.4490 N-N= 4.759557866005D+02 E-N=-2.031747985144D+03 KE= 4.593151864001D+02 Exact polarizability: 111.856 -0.608 82.792 0.945 0.422 77.325 Approx polarizability: 100.417 -1.432 91.289 -0.362 1.518 88.775 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.00125 0.00045 0.00042 2 C(13) -0.00005 -0.05392 -0.01924 -0.01799 3 H(1) 0.00000 0.00166 0.00059 0.00055 4 H(1) -0.00001 -0.04595 -0.01640 -0.01533 5 C(13) -0.00014 -0.16007 -0.05712 -0.05339 6 C(13) -0.00071 -0.80002 -0.28547 -0.26686 7 H(1) 0.00010 0.43272 0.15440 0.14434 8 H(1) 0.00008 0.35335 0.12608 0.11786 9 C(13) -0.00101 -1.13941 -0.40657 -0.38007 10 H(1) -0.00008 -0.36036 -0.12859 -0.12020 11 H(1) -0.00008 -0.36214 -0.12922 -0.12080 12 C(13) -0.01083 -12.17124 -4.34300 -4.05989 13 H(1) 0.00504 22.54954 8.04623 7.52172 14 H(1) 0.00496 22.15763 7.90639 7.39099 15 C(13) 0.00001 0.00716 0.00255 0.00239 16 H(1) 0.00000 -0.00215 -0.00077 -0.00072 17 H(1) 0.00000 -0.00166 -0.00059 -0.00055 18 H(1) 0.00000 -0.01119 -0.00399 -0.00373 19 O(17) 0.00000 0.00030 0.00011 0.00010 20 H(1) 0.00000 -0.00005 -0.00002 -0.00002 21 O(17) 0.03914 -23.72637 -8.46616 -7.91426 22 O(17) 0.03928 -23.81203 -8.49672 -7.94284 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000773 -0.000339 -0.000434 2 Atom 0.000834 -0.000421 -0.000412 3 Atom 0.000754 -0.000367 -0.000388 4 Atom 0.000614 -0.000306 -0.000308 5 Atom 0.001307 -0.000671 -0.000636 6 Atom 0.002330 -0.001533 -0.000797 7 Atom 0.002385 -0.001200 -0.001186 8 Atom 0.002468 -0.000954 -0.001514 9 Atom 0.008421 -0.005149 -0.003272 10 Atom 0.007224 -0.004077 -0.003147 11 Atom 0.007137 -0.003492 -0.003646 12 Atom 0.014527 -0.001739 -0.012788 13 Atom 0.006573 0.002451 -0.009024 14 Atom 0.006243 -0.002394 -0.003849 15 Atom 0.001207 -0.000591 -0.000617 16 Atom 0.001036 -0.000596 -0.000440 17 Atom 0.001394 -0.000579 -0.000815 18 Atom 0.000758 -0.000362 -0.000396 19 Atom 0.001193 -0.000668 -0.000525 20 Atom 0.001418 -0.000760 -0.000657 21 Atom -0.806536 -0.684509 1.491044 22 Atom -1.528209 -1.253246 2.781455 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000362 -0.000075 -0.000019 2 Atom 0.000172 0.000042 0.000002 3 Atom 0.000263 0.000216 0.000043 4 Atom 0.000088 0.000007 -0.000001 5 Atom 0.000231 0.000103 -0.000024 6 Atom 0.000227 0.000093 -0.000232 7 Atom 0.001021 0.001084 0.000311 8 Atom 0.001493 -0.000311 -0.000121 9 Atom 0.000789 0.000268 -0.000473 10 Atom -0.001759 -0.003574 0.000463 11 Atom -0.003349 0.002679 -0.000774 12 Atom 0.011384 0.003001 0.002813 13 Atom 0.012255 -0.004434 -0.003226 14 Atom 0.008917 0.009688 0.006718 15 Atom -0.000344 0.000287 -0.000053 16 Atom -0.000238 0.000561 -0.000073 17 Atom -0.000828 0.000304 -0.000108 18 Atom -0.000250 0.000125 -0.000025 19 Atom -0.000082 -0.000490 0.000054 20 Atom -0.000450 -0.000648 0.000115 21 Atom 0.045411 -0.012823 -0.548364 22 Atom 0.023782 -0.039137 -1.020320 -------------------------------------------------------- --------------------------------------------------------------------------------- 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 -0.2854 0.8843 -0.3695 1 H(1) Bbb -0.0004 -0.233 -0.083 -0.078 -0.0532 0.3704 0.9274 Bcc 0.0009 0.472 0.169 0.158 0.9569 0.2843 -0.0586 Baa -0.0004 -0.060 -0.021 -0.020 -0.1362 0.9835 0.1192 2 C(13) Bbb -0.0004 -0.055 -0.020 -0.019 -0.0163 -0.1225 0.9923 Bcc 0.0009 0.115 0.041 0.038 0.9906 0.1332 0.0327 Baa -0.0004 -0.230 -0.082 -0.077 -0.2710 0.6068 0.7472 3 H(1) Bbb -0.0004 -0.225 -0.080 -0.075 -0.0535 0.7656 -0.6411 Bcc 0.0009 0.455 0.162 0.152 0.9611 0.2138 0.1750 Baa -0.0003 -0.168 -0.060 -0.056 -0.0935 0.9599 0.2642 4 H(1) Bbb -0.0003 -0.164 -0.058 -0.055 0.0175 -0.2638 0.9644 Bcc 0.0006 0.332 0.118 0.111 0.9955 0.0948 0.0078 Baa -0.0007 -0.096 -0.034 -0.032 -0.1242 0.8914 0.4358 5 C(13) Bbb -0.0006 -0.084 -0.030 -0.028 0.0046 -0.4387 0.8986 Bcc 0.0013 0.180 0.064 0.060 0.9922 0.1136 0.0504 Baa -0.0016 -0.217 -0.077 -0.072 -0.0616 0.9583 0.2791 6 C(13) Bbb -0.0007 -0.098 -0.035 -0.033 -0.0084 -0.2801 0.9599 Bcc 0.0023 0.315 0.112 0.105 0.9981 0.0568 0.0253 Baa -0.0015 -0.803 -0.287 -0.268 -0.0805 -0.5651 0.8211 7 H(1) Bbb -0.0015 -0.777 -0.277 -0.259 -0.3522 0.7867 0.5069 Bcc 0.0030 1.581 0.564 0.527 0.9325 0.2484 0.2624 Baa -0.0015 -0.821 -0.293 -0.274 0.0143 0.1671 0.9858 8 H(1) Bbb -0.0015 -0.807 -0.288 -0.269 -0.3574 0.9217 -0.1510 Bcc 0.0031 1.629 0.581 0.543 0.9338 0.3502 -0.0729 Baa -0.0053 -0.713 -0.254 -0.238 -0.0603 0.9707 0.2328 9 C(13) Bbb -0.0032 -0.424 -0.151 -0.141 -0.0066 -0.2336 0.9723 Bcc 0.0085 1.137 0.406 0.379 0.9982 0.0571 0.0205 Baa -0.0044 -2.341 -0.835 -0.781 0.2716 0.8405 0.4688 10 H(1) Bbb -0.0042 -2.246 -0.801 -0.749 0.1800 -0.5229 0.8332 Bcc 0.0086 4.587 1.637 1.530 0.9454 -0.1419 -0.2933 Baa -0.0045 -2.379 -0.849 -0.794 0.2772 0.9608 0.0013 11 H(1) Bbb -0.0043 -2.280 -0.814 -0.761 -0.2115 0.0597 0.9756 Bcc 0.0087 4.659 1.663 1.554 0.9373 -0.2707 0.2197 Baa -0.0135 -1.807 -0.645 -0.603 -0.0156 -0.2189 0.9756 12 C(13) Bbb -0.0074 -0.991 -0.354 -0.331 -0.4730 0.8613 0.1856 Bcc 0.0209 2.798 0.998 0.933 0.8810 0.4585 0.1169 Baa -0.0102 -5.441 -1.941 -1.815 0.2582 -0.0038 0.9661 13 H(1) Bbb -0.0078 -4.187 -1.494 -1.397 -0.6085 0.7760 0.1657 Bcc 0.0180 9.628 3.435 3.211 0.7503 0.6307 -0.1981 Baa -0.0103 -5.473 -1.953 -1.826 -0.2798 -0.4202 0.8632 14 H(1) Bbb -0.0079 -4.206 -1.501 -1.403 -0.6098 0.7723 0.1783 Bcc 0.0181 9.680 3.454 3.229 0.7416 0.4765 0.4723 Baa -0.0007 -0.089 -0.032 -0.030 -0.1562 -0.0232 0.9875 15 C(13) Bbb -0.0007 -0.088 -0.031 -0.029 0.1739 0.9835 0.0506 Bcc 0.0013 0.176 0.063 0.059 0.9723 -0.1796 0.1496 Baa -0.0006 -0.339 -0.121 -0.113 0.3100 0.7235 -0.6168 16 H(1) Bbb -0.0006 -0.332 -0.119 -0.111 -0.1469 0.6774 0.7208 Bcc 0.0013 0.672 0.240 0.224 0.9393 -0.1328 0.3163 Baa -0.0009 -0.470 -0.168 -0.157 0.3515 0.9316 -0.0927 17 H(1) Bbb -0.0009 -0.457 -0.163 -0.152 -0.0854 0.1305 0.9878 Bcc 0.0017 0.927 0.331 0.309 0.9323 -0.3392 0.1255 Baa -0.0004 -0.222 -0.079 -0.074 0.2236 0.9568 -0.1858 18 H(1) Bbb -0.0004 -0.218 -0.078 -0.073 -0.0613 0.2040 0.9770 Bcc 0.0008 0.440 0.157 0.147 0.9727 -0.2071 0.1042 Baa -0.0007 0.050 0.018 0.017 -0.1188 0.7969 -0.5923 19 O(17) Bbb -0.0006 0.046 0.016 0.015 0.2320 0.6023 0.7638 Bcc 0.0013 -0.096 -0.034 -0.032 0.9654 -0.0467 -0.2565 Baa -0.0009 -0.458 -0.164 -0.153 0.3128 0.7578 0.5727 20 H(1) Bbb -0.0008 -0.444 -0.158 -0.148 0.0979 -0.6254 0.7741 Bcc 0.0017 0.902 0.322 0.301 0.9448 -0.1860 -0.2698 Baa -0.8522 61.668 22.005 20.570 -0.6714 0.7225 0.1654 21 O(17) Bbb -0.7694 55.675 19.866 18.571 0.7411 0.6515 0.1623 Bcc 1.6217 -117.342 -41.871 -39.141 -0.0095 -0.2315 0.9728 Baa -1.5339 110.993 39.605 37.023 0.9358 -0.3448 -0.0730 22 O(17) Bbb -1.4913 107.910 38.505 35.995 0.3524 0.9095 0.2204 Bcc 3.0252 -218.903 -78.110 -73.018 -0.0096 -0.2320 0.9727 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.2298 -0.0009 -0.0006 -0.0003 5.0403 10.0824 Low frequencies --- 49.6779 63.5204 99.8409 Diagonal vibrational polarizability: 46.7953306 25.4004359 42.8285759 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 -- 49.6407 63.3597 99.8283 Red. masses -- 6.1789 2.4666 3.4252 Frc consts -- 0.0090 0.0058 0.0201 IR Inten -- 2.0810 2.9881 0.5067 Atom AN X Y Z X Y Z X Y Z 1 1 -0.09 0.04 -0.05 -0.04 -0.03 -0.18 0.01 -0.02 -0.02 2 6 0.00 0.02 -0.09 -0.01 0.03 -0.11 0.04 -0.04 -0.05 3 1 0.10 -0.02 -0.08 0.02 0.12 -0.14 0.13 -0.05 -0.04 4 1 -0.01 0.04 -0.21 -0.01 0.03 -0.10 0.01 -0.06 -0.13 5 6 0.00 0.00 -0.02 0.00 -0.01 0.02 -0.01 0.00 0.02 6 6 0.01 -0.03 0.14 0.00 -0.03 0.08 0.02 0.03 0.13 7 1 0.11 -0.02 0.14 0.00 -0.14 0.13 0.09 0.05 0.12 8 1 -0.08 -0.04 0.14 0.00 0.05 0.18 -0.01 0.01 0.11 9 6 0.01 -0.06 0.27 0.00 0.01 -0.04 0.01 0.02 0.21 10 1 0.01 -0.22 0.33 -0.04 0.23 -0.13 0.12 -0.23 0.31 11 1 0.00 0.04 0.40 0.04 -0.14 -0.22 -0.10 0.18 0.40 12 6 0.01 -0.03 0.11 0.00 -0.04 0.17 0.00 0.07 -0.16 13 1 0.05 -0.13 0.00 0.03 0.21 0.44 0.16 -0.06 -0.33 14 1 -0.03 0.11 0.05 -0.04 -0.37 0.30 -0.19 0.26 -0.26 15 6 0.11 -0.02 -0.08 0.09 0.04 0.06 0.02 -0.03 -0.03 16 1 0.22 -0.06 -0.06 0.21 0.10 0.05 0.14 -0.04 -0.01 17 1 0.09 -0.02 -0.03 0.06 0.03 0.18 -0.04 0.01 0.03 18 1 0.09 -0.01 -0.21 0.07 0.03 -0.03 -0.01 -0.07 -0.13 19 8 -0.14 0.06 -0.04 -0.09 -0.07 0.02 -0.13 0.03 0.00 20 1 -0.11 0.03 -0.01 -0.06 -0.10 0.10 -0.08 -0.02 0.05 21 8 0.01 -0.05 0.18 0.00 0.05 -0.18 0.04 0.04 -0.21 22 8 0.01 0.10 -0.42 0.00 0.01 -0.02 0.01 -0.10 0.11 4 5 6 A A A Frequencies -- 105.7482 141.2116 227.3659 Red. masses -- 4.1085 2.2959 1.0903 Frc consts -- 0.0271 0.0270 0.0332 IR Inten -- 3.2152 2.5208 9.1137 Atom AN X Y Z X Y Z X Y Z 1 1 0.24 -0.12 -0.01 -0.03 0.07 0.10 0.24 -0.21 -0.31 2 6 0.13 -0.14 -0.02 -0.01 0.00 0.02 -0.01 0.01 0.02 3 1 0.19 -0.14 -0.02 0.02 -0.09 0.06 -0.34 0.35 -0.11 4 1 0.06 -0.28 -0.04 -0.01 0.03 -0.05 0.04 -0.09 0.50 5 6 -0.02 0.01 -0.01 0.00 0.01 -0.04 0.01 -0.01 -0.01 6 6 0.05 0.17 -0.02 0.00 0.03 -0.13 0.00 0.00 -0.02 7 1 0.08 0.19 -0.02 0.04 0.28 -0.22 0.02 0.03 -0.03 8 1 0.12 0.16 -0.04 -0.06 -0.14 -0.35 0.01 -0.02 -0.04 9 6 0.02 0.22 -0.01 0.00 -0.06 0.17 -0.01 0.01 0.04 10 1 -0.04 0.30 -0.05 -0.10 -0.25 0.24 -0.02 -0.03 0.05 11 1 0.08 0.16 -0.09 0.09 0.07 0.33 -0.01 0.04 0.07 12 6 -0.03 0.10 0.12 0.00 -0.05 0.15 -0.01 0.01 0.03 13 1 -0.16 0.16 0.21 0.10 0.06 0.25 0.00 0.02 0.03 14 1 -0.05 -0.03 0.17 -0.10 -0.18 0.19 -0.03 0.00 0.03 15 6 -0.18 -0.01 0.01 -0.07 0.01 -0.02 0.00 -0.02 -0.04 16 1 -0.21 0.00 0.00 -0.30 -0.01 -0.03 0.22 0.00 -0.02 17 1 -0.23 0.05 -0.03 0.04 -0.04 -0.17 -0.14 0.06 0.10 18 1 -0.20 -0.10 0.06 -0.01 0.09 0.18 -0.07 -0.15 -0.21 19 8 -0.07 -0.02 -0.01 0.10 0.00 -0.03 0.03 0.01 -0.01 20 1 -0.17 0.04 0.00 -0.03 0.09 -0.10 0.28 -0.16 0.04 21 8 0.10 -0.05 0.05 -0.01 0.03 -0.12 0.00 0.01 0.00 22 8 0.00 -0.22 -0.10 0.00 0.02 0.01 -0.02 -0.01 0.00 7 8 9 A A A Frequencies -- 242.5710 269.2676 276.5417 Red. masses -- 3.3592 1.2595 1.2091 Frc consts -- 0.1165 0.0538 0.0545 IR Inten -- 13.3921 50.2010 46.5479 Atom AN X Y Z X Y Z X Y Z 1 1 -0.12 0.11 0.18 -0.16 0.07 0.08 -0.02 0.12 0.25 2 6 0.03 0.00 0.01 -0.06 0.03 0.01 0.05 -0.03 0.04 3 1 0.15 -0.18 0.08 -0.04 -0.03 0.03 0.22 -0.25 0.13 4 1 0.02 0.09 -0.20 -0.03 0.13 -0.07 0.00 -0.03 -0.21 5 6 0.07 -0.05 -0.01 0.00 -0.02 -0.01 0.00 0.02 0.00 6 6 0.03 -0.03 -0.02 0.01 -0.01 0.01 -0.01 0.03 -0.04 7 1 0.08 0.00 -0.03 0.04 -0.01 0.01 -0.03 0.11 -0.07 8 1 0.09 -0.03 -0.03 0.03 0.00 0.02 -0.01 -0.02 -0.11 9 6 -0.10 0.09 0.03 -0.02 0.04 0.01 0.01 -0.01 -0.01 10 1 -0.17 0.05 0.04 0.00 0.06 0.00 0.04 -0.03 0.00 11 1 -0.15 0.09 0.04 -0.04 0.03 0.00 0.05 0.00 0.01 12 6 -0.12 0.12 0.02 0.00 0.07 0.01 -0.01 -0.05 0.00 13 1 -0.14 0.10 0.00 -0.01 0.06 0.01 -0.02 -0.03 0.03 14 1 -0.15 0.13 0.01 -0.01 0.07 0.01 0.00 -0.07 0.01 15 6 0.19 -0.03 -0.01 0.03 -0.03 -0.03 0.00 0.03 0.00 16 1 0.49 0.00 0.01 -0.26 -0.13 -0.04 0.34 0.13 0.01 17 1 0.09 0.00 0.18 0.21 -0.14 -0.25 -0.21 0.14 0.26 18 1 0.13 -0.09 -0.28 0.14 0.15 0.18 -0.11 -0.15 -0.24 19 8 0.18 -0.06 0.01 -0.01 -0.04 -0.01 -0.04 0.02 -0.01 20 1 -0.22 0.21 -0.13 0.61 -0.46 0.18 0.46 -0.32 0.15 21 8 -0.09 0.05 0.01 0.03 0.03 0.01 -0.03 -0.02 -0.01 22 8 -0.17 -0.10 -0.02 -0.01 -0.04 -0.01 -0.01 0.03 0.01 10 11 12 A A A Frequencies -- 288.9490 353.1848 391.1920 Red. masses -- 2.4179 2.1917 2.8470 Frc consts -- 0.1189 0.1611 0.2567 IR Inten -- 9.5415 0.8272 1.4388 Atom AN X Y Z X Y Z X Y Z 1 1 0.37 -0.15 -0.20 0.20 -0.04 0.11 -0.15 0.05 -0.07 2 6 0.19 -0.07 -0.06 0.01 -0.06 0.13 -0.01 0.11 -0.03 3 1 0.21 0.09 -0.11 -0.17 -0.07 0.13 0.03 0.17 -0.05 4 1 0.12 -0.27 0.04 0.02 -0.13 0.33 0.01 0.19 -0.09 5 6 0.06 0.04 0.01 -0.02 -0.01 0.01 0.02 0.04 0.08 6 6 0.02 0.03 0.06 -0.01 0.05 -0.11 0.03 0.15 0.00 7 1 0.03 -0.04 0.08 -0.08 0.26 -0.19 0.00 0.25 -0.04 8 1 0.00 0.07 0.12 0.07 -0.09 -0.30 0.10 0.08 -0.10 9 6 0.00 -0.01 0.01 0.01 0.02 -0.03 0.07 0.09 0.00 10 1 0.08 0.02 0.00 -0.04 -0.02 -0.02 0.14 0.09 0.00 11 1 0.03 -0.02 -0.01 0.07 0.05 0.01 0.17 0.09 0.00 12 6 -0.08 -0.08 -0.03 0.00 0.00 0.00 -0.03 -0.09 -0.02 13 1 -0.08 -0.09 -0.03 -0.02 0.00 0.01 -0.10 -0.09 -0.01 14 1 -0.09 -0.06 -0.03 0.01 -0.02 0.00 -0.08 -0.11 -0.02 15 6 0.03 0.04 0.02 0.18 0.02 0.00 -0.01 -0.12 -0.13 16 1 -0.34 -0.02 -0.01 0.09 -0.03 0.00 0.06 -0.46 -0.04 17 1 0.24 -0.08 -0.22 0.40 -0.17 -0.04 -0.04 -0.03 -0.36 18 1 0.15 0.22 0.31 0.29 0.29 0.02 -0.04 -0.12 -0.34 19 8 0.02 0.07 0.00 -0.17 -0.01 0.00 0.01 -0.12 0.13 20 1 0.26 -0.09 0.05 -0.28 0.04 0.06 -0.17 -0.02 0.20 21 8 -0.15 -0.04 -0.01 0.00 0.00 0.00 -0.06 -0.09 -0.02 22 8 -0.11 0.04 0.01 0.01 0.01 0.00 0.01 0.07 0.02 13 14 15 A A A Frequencies -- 438.9371 486.4049 502.4881 Red. masses -- 2.5395 3.1033 3.5022 Frc consts -- 0.2883 0.4326 0.5210 IR Inten -- 3.5776 6.9998 12.6106 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 0.15 0.27 0.35 0.15 0.11 -0.17 0.13 0.07 2 6 -0.04 0.00 0.11 0.14 0.07 0.06 0.03 0.13 0.04 3 1 -0.30 -0.22 0.18 0.14 -0.01 0.08 -0.15 0.10 0.04 4 1 0.03 0.09 0.29 0.08 -0.10 0.11 0.16 0.42 0.10 5 6 0.01 0.01 -0.15 0.01 0.15 -0.01 0.16 -0.05 0.00 6 6 0.06 0.05 0.09 -0.08 -0.06 0.00 0.19 -0.04 -0.03 7 1 0.23 -0.25 0.20 -0.14 -0.16 0.04 0.15 0.06 -0.07 8 1 -0.03 0.24 0.35 -0.24 0.00 0.10 0.23 -0.11 -0.13 9 6 0.04 0.07 0.05 -0.03 -0.15 -0.03 0.14 -0.05 -0.02 10 1 0.11 0.09 0.05 -0.09 -0.14 -0.03 0.14 -0.05 -0.02 11 1 0.08 0.05 0.03 -0.09 -0.14 -0.02 0.15 -0.04 -0.02 12 6 -0.03 -0.05 -0.01 0.07 0.04 0.01 0.09 -0.01 0.00 13 1 -0.06 -0.07 -0.04 0.17 0.05 0.01 0.14 0.01 0.01 14 1 -0.10 -0.02 -0.03 0.17 0.06 0.02 0.15 -0.01 0.01 15 6 -0.02 0.11 -0.04 -0.04 0.10 -0.15 -0.06 -0.07 0.07 16 1 -0.05 0.26 -0.08 -0.04 -0.13 -0.09 -0.15 0.04 0.03 17 1 -0.01 0.08 0.05 -0.08 0.19 -0.34 -0.23 0.08 0.06 18 1 -0.02 0.09 0.05 -0.07 0.07 -0.24 -0.13 -0.33 0.25 19 8 0.02 -0.15 -0.12 -0.02 -0.14 0.08 -0.14 0.02 -0.06 20 1 -0.14 -0.07 -0.03 -0.19 -0.07 0.29 -0.18 0.03 0.04 21 8 -0.04 -0.06 -0.02 0.03 0.11 0.02 -0.09 0.07 0.02 22 8 0.01 0.05 0.01 -0.06 -0.07 -0.02 -0.18 -0.06 -0.02 16 17 18 A A A Frequencies -- 582.0386 760.5590 783.4380 Red. masses -- 3.4368 1.1361 3.6462 Frc consts -- 0.6860 0.3872 1.3186 IR Inten -- 4.4268 2.2760 1.6816 Atom AN X Y Z X Y Z X Y Z 1 1 0.10 0.15 0.06 0.00 -0.01 0.00 0.16 0.17 0.07 2 6 0.15 0.14 0.04 -0.01 -0.01 0.00 0.12 0.12 0.02 3 1 0.07 0.11 0.05 -0.02 -0.01 0.00 0.08 0.09 0.03 4 1 0.20 0.24 0.08 -0.01 -0.02 0.01 0.15 0.16 0.06 5 6 0.15 0.00 0.00 0.01 0.00 0.00 -0.03 0.02 -0.02 6 6 0.02 -0.14 -0.04 0.01 -0.03 0.06 -0.21 0.18 0.05 7 1 -0.01 -0.06 -0.07 0.07 0.35 -0.08 -0.24 0.16 0.06 8 1 0.05 -0.17 -0.08 -0.04 -0.27 -0.26 -0.35 0.17 0.05 9 6 -0.18 0.04 0.00 0.00 -0.01 0.06 -0.04 -0.04 0.02 10 1 -0.34 0.01 0.01 0.04 0.50 -0.15 0.05 0.15 -0.06 11 1 -0.34 0.02 -0.01 -0.03 -0.36 -0.36 0.11 -0.14 -0.10 12 6 -0.16 0.05 0.01 0.00 0.00 0.02 0.01 -0.05 0.01 13 1 -0.29 0.03 0.00 0.15 -0.16 -0.18 0.17 -0.11 -0.09 14 1 -0.28 0.01 0.01 -0.16 0.23 -0.09 0.03 0.09 -0.05 15 6 -0.01 -0.03 0.02 -0.01 0.04 -0.03 0.03 -0.21 0.15 16 1 -0.14 -0.01 0.00 -0.03 0.07 -0.04 0.09 -0.22 0.16 17 1 -0.16 0.12 -0.07 -0.03 0.06 -0.03 0.09 -0.28 0.21 18 1 -0.07 -0.25 0.19 -0.02 0.00 0.00 0.05 -0.15 0.12 19 8 -0.08 0.00 -0.03 0.01 -0.01 0.00 0.03 -0.06 -0.19 20 1 -0.09 -0.03 0.13 -0.01 0.01 -0.01 0.00 -0.05 -0.16 21 8 0.04 -0.11 -0.03 0.00 0.00 -0.01 0.03 0.06 0.01 22 8 0.15 0.07 0.02 0.00 0.00 0.00 0.00 -0.02 0.00 19 20 21 A A A Frequencies -- 861.3160 926.8486 948.8835 Red. masses -- 1.3572 2.1251 1.4663 Frc consts -- 0.5932 1.0756 0.7778 IR Inten -- 1.1965 7.5084 0.1308 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 -0.01 0.01 -0.25 -0.04 0.07 0.32 0.22 0.13 2 6 0.00 -0.01 0.00 0.00 -0.11 -0.07 -0.09 -0.01 -0.09 3 1 -0.04 -0.02 0.00 -0.41 -0.24 -0.03 -0.21 -0.36 0.04 4 1 0.03 0.04 0.02 0.21 0.30 0.11 -0.17 -0.29 0.12 5 6 0.02 -0.02 0.02 0.13 -0.04 -0.06 0.03 0.09 -0.03 6 6 -0.04 0.01 0.12 -0.07 0.12 0.01 0.01 -0.01 -0.01 7 1 -0.10 0.40 -0.02 -0.21 0.02 0.04 0.05 0.01 -0.01 8 1 -0.01 -0.24 -0.22 -0.08 0.17 0.07 -0.05 -0.03 -0.02 9 6 -0.01 0.00 -0.02 -0.05 -0.04 -0.02 0.01 0.00 0.01 10 1 0.32 -0.10 0.04 -0.12 -0.07 -0.02 0.03 0.03 0.00 11 1 -0.31 0.07 0.07 0.10 -0.01 0.01 -0.06 -0.02 -0.02 12 6 0.00 0.01 -0.09 -0.05 -0.06 0.02 0.01 0.02 0.00 13 1 -0.22 0.29 0.26 0.08 -0.12 -0.07 -0.02 0.04 0.02 14 1 0.24 -0.39 0.11 -0.03 0.08 -0.04 0.00 -0.02 0.01 15 6 0.02 0.03 -0.03 0.06 0.00 -0.06 0.07 -0.01 0.10 16 1 -0.06 0.10 -0.06 -0.15 0.25 -0.14 -0.05 -0.41 0.19 17 1 -0.05 0.09 -0.03 -0.13 0.16 -0.01 -0.13 0.25 -0.28 18 1 0.00 -0.06 0.07 0.00 -0.29 0.26 -0.06 -0.31 0.03 19 8 0.02 -0.02 -0.04 0.00 0.04 0.11 0.00 0.01 0.00 20 1 -0.02 0.01 -0.06 0.01 0.03 0.12 0.01 0.00 0.05 21 8 0.01 0.01 0.02 0.03 0.06 0.01 -0.01 -0.02 0.00 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 -- 979.2170 997.0889 1016.3296 Red. masses -- 2.2484 4.2463 1.3864 Frc consts -- 1.2702 2.4873 0.8437 IR Inten -- 33.4728 18.7753 1.6469 Atom AN X Y Z X Y Z X Y Z 1 1 -0.33 -0.31 -0.15 -0.12 -0.11 -0.05 -0.25 -0.02 0.08 2 6 -0.05 -0.08 0.07 0.00 -0.03 0.02 0.06 -0.07 -0.04 3 1 0.15 0.21 -0.03 0.03 0.07 -0.01 -0.33 -0.12 -0.03 4 1 -0.07 -0.02 -0.15 0.02 0.04 -0.04 0.28 0.38 0.11 5 6 0.07 0.03 0.16 0.04 -0.01 0.04 0.01 0.00 0.01 6 6 0.02 0.04 0.02 -0.14 -0.01 0.01 0.03 0.03 0.00 7 1 -0.22 -0.01 0.03 -0.46 -0.01 0.01 0.06 0.01 0.01 8 1 0.18 0.07 0.04 -0.10 -0.01 0.01 -0.11 0.02 0.01 9 6 -0.02 -0.03 -0.04 0.00 0.08 -0.01 -0.03 -0.05 0.01 10 1 -0.14 -0.13 0.00 -0.28 0.02 0.01 -0.05 0.01 -0.02 11 1 0.13 0.04 0.05 -0.07 0.17 0.09 -0.16 -0.09 -0.04 12 6 -0.06 -0.04 0.03 0.32 0.19 0.09 0.03 0.06 0.00 13 1 0.03 -0.13 -0.09 0.25 0.03 -0.07 -0.02 0.08 0.03 14 1 -0.09 0.13 -0.04 0.15 0.22 0.04 0.02 -0.02 0.02 15 6 0.04 0.11 0.03 0.06 0.01 -0.05 -0.07 0.05 0.07 16 1 -0.05 -0.27 0.11 -0.14 0.18 -0.11 0.18 -0.34 0.18 17 1 -0.12 0.35 -0.35 -0.13 0.17 -0.03 0.14 -0.08 -0.13 18 1 -0.06 -0.10 -0.09 0.00 -0.24 0.22 -0.02 0.33 -0.35 19 8 0.01 -0.04 -0.16 0.01 -0.01 -0.03 0.00 0.01 -0.01 20 1 -0.05 -0.04 0.02 -0.03 -0.01 0.05 0.05 0.00 -0.10 21 8 0.02 0.04 0.00 -0.14 -0.23 -0.06 -0.02 -0.04 -0.01 22 8 0.01 -0.01 0.00 -0.03 0.03 0.01 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 1065.2598 1084.1921 1101.7785 Red. masses -- 1.8292 1.9999 2.4097 Frc consts -- 1.2230 1.3851 1.7234 IR Inten -- 8.4045 4.8741 14.9678 Atom AN X Y Z X Y Z X Y Z 1 1 -0.14 -0.20 -0.14 -0.24 -0.19 -0.08 -0.13 -0.12 -0.06 2 6 -0.07 -0.03 0.06 0.01 -0.06 0.04 0.04 -0.01 0.05 3 1 0.17 0.17 -0.01 0.01 0.11 -0.03 0.10 0.15 -0.01 4 1 -0.15 -0.13 -0.16 0.05 0.09 -0.08 0.07 0.12 -0.06 5 6 0.04 0.08 -0.04 0.05 0.06 -0.03 -0.01 -0.07 -0.03 6 6 0.09 0.12 -0.04 -0.10 -0.08 -0.08 -0.08 -0.05 -0.10 7 1 0.40 0.01 0.02 -0.09 -0.21 -0.03 0.30 -0.20 -0.03 8 1 -0.17 0.19 0.09 -0.52 -0.03 0.03 -0.15 0.08 0.08 9 6 -0.10 -0.10 0.03 0.18 0.00 0.06 -0.09 0.16 0.11 10 1 -0.11 0.08 -0.04 0.37 0.16 0.00 0.08 0.35 0.03 11 1 -0.35 -0.23 -0.12 0.20 -0.09 -0.05 -0.11 0.03 -0.05 12 6 0.04 0.03 -0.05 -0.09 0.09 -0.03 0.09 -0.15 -0.09 13 1 0.04 0.15 0.08 -0.25 0.19 0.10 0.27 0.01 0.07 14 1 0.09 -0.16 0.04 -0.22 -0.07 0.02 0.25 -0.30 -0.01 15 6 0.01 -0.06 0.00 0.01 -0.02 0.01 0.05 0.06 0.03 16 1 0.00 0.06 -0.03 0.00 -0.03 0.02 -0.05 -0.20 0.08 17 1 0.02 -0.10 0.13 0.00 0.00 0.01 -0.08 0.25 -0.26 18 1 0.03 -0.05 0.11 0.00 -0.07 0.04 -0.04 -0.13 -0.05 19 8 0.00 0.01 -0.01 0.00 0.01 0.00 -0.02 0.01 0.03 20 1 -0.11 0.00 0.40 -0.09 0.01 0.26 0.05 0.01 -0.19 21 8 -0.02 -0.03 0.01 0.00 -0.01 0.01 0.02 0.04 0.02 22 8 0.01 0.00 0.00 0.00 0.01 0.00 -0.03 -0.01 0.00 28 29 30 A A A Frequencies -- 1150.3426 1194.3200 1253.5498 Red. masses -- 1.8893 1.3635 1.9492 Frc consts -- 1.4730 1.1459 1.8046 IR Inten -- 32.8140 3.7753 34.9148 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 -0.01 0.01 0.08 0.10 0.06 0.00 0.14 0.13 2 6 -0.02 -0.04 -0.03 -0.01 0.01 -0.04 0.02 -0.01 -0.07 3 1 -0.15 -0.11 -0.02 -0.08 -0.13 0.01 -0.19 -0.18 -0.01 4 1 -0.01 -0.02 0.02 -0.01 -0.05 0.08 0.07 0.02 0.17 5 6 0.08 0.11 0.00 0.02 0.00 0.09 -0.04 0.04 0.22 6 6 -0.01 -0.10 0.03 0.01 0.00 -0.03 0.02 0.01 -0.11 7 1 -0.17 0.06 -0.03 -0.29 -0.11 0.01 0.05 -0.23 -0.01 8 1 -0.01 -0.17 -0.07 0.23 0.08 0.06 -0.03 0.16 0.12 9 6 -0.03 0.13 -0.01 -0.01 -0.01 0.07 0.00 -0.01 0.07 10 1 -0.11 0.02 0.04 -0.23 0.15 -0.01 0.24 0.17 0.01 11 1 -0.06 0.20 0.07 0.21 -0.11 -0.07 -0.31 -0.13 -0.07 12 6 0.04 -0.11 0.01 0.00 0.02 -0.10 0.00 -0.02 0.02 13 1 0.07 -0.18 -0.06 0.41 0.32 0.17 -0.39 -0.14 -0.05 14 1 0.16 0.01 -0.03 -0.40 -0.37 0.00 0.39 0.12 0.02 15 6 -0.07 -0.04 0.00 -0.02 -0.01 -0.03 0.02 -0.03 -0.06 16 1 0.13 0.02 0.01 0.01 0.11 -0.05 -0.08 0.24 -0.13 17 1 0.13 -0.27 0.19 0.01 -0.05 0.06 -0.10 0.04 0.12 18 1 0.03 0.23 -0.06 0.01 0.07 0.01 0.06 0.02 0.14 19 8 0.03 0.02 -0.05 0.01 0.00 -0.03 0.00 -0.01 -0.05 20 1 -0.18 0.00 0.67 0.00 -0.01 0.05 0.00 -0.01 -0.07 21 8 0.02 0.03 0.00 0.00 -0.01 0.04 0.01 0.01 -0.03 22 8 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 31 32 33 A A A Frequencies -- 1263.3726 1271.9654 1292.3062 Red. masses -- 2.2481 6.9909 1.4512 Frc consts -- 2.1142 6.6640 1.4279 IR Inten -- 35.6616 17.9977 9.9225 Atom AN X Y Z X Y Z X Y Z 1 1 0.26 0.02 -0.11 0.01 -0.03 -0.04 0.07 0.04 0.01 2 6 -0.09 0.07 0.00 -0.01 0.01 0.02 -0.01 0.01 -0.01 3 1 0.20 -0.14 0.08 0.04 0.02 0.01 0.03 -0.03 0.00 4 1 -0.25 -0.32 -0.02 -0.04 -0.05 -0.04 0.01 0.01 0.04 5 6 0.24 -0.15 0.00 0.01 0.00 -0.03 0.03 -0.05 0.01 6 6 -0.03 0.06 -0.03 0.05 0.03 0.01 -0.08 0.00 -0.01 7 1 -0.33 -0.07 0.01 -0.24 0.03 0.00 0.30 -0.01 0.01 8 1 -0.25 0.11 0.07 -0.30 0.00 0.00 0.41 0.04 0.00 9 6 0.01 0.00 0.04 0.07 0.00 -0.01 -0.08 -0.05 0.01 10 1 0.07 0.10 0.00 -0.41 -0.09 0.00 0.43 0.06 -0.01 11 1 -0.14 -0.07 -0.04 -0.41 -0.04 -0.04 0.49 -0.02 0.03 12 6 0.01 0.00 0.01 -0.04 -0.02 0.00 -0.04 0.06 0.01 13 1 -0.23 -0.05 -0.02 0.01 0.00 0.01 0.13 0.08 0.00 14 1 0.17 0.05 0.01 -0.10 -0.01 -0.01 0.34 0.09 0.05 15 6 -0.09 0.03 0.01 0.00 -0.01 0.00 -0.02 0.03 0.00 16 1 0.19 0.05 0.02 0.00 0.01 0.00 0.03 -0.03 0.02 17 1 0.13 -0.11 -0.11 -0.01 0.01 -0.01 0.05 -0.03 -0.03 18 1 -0.01 0.31 -0.23 0.01 0.02 0.00 -0.03 0.01 -0.06 19 8 -0.03 0.01 0.02 -0.01 -0.01 0.02 0.01 0.02 -0.02 20 1 0.04 0.00 -0.16 0.08 -0.01 -0.26 -0.09 0.02 0.31 21 8 -0.02 0.01 -0.01 0.41 -0.17 -0.03 0.05 -0.06 -0.02 22 8 0.02 -0.01 0.00 -0.38 0.19 0.04 -0.04 0.03 0.01 34 35 36 A A A Frequencies -- 1321.6206 1349.5935 1358.6104 Red. masses -- 1.2096 1.2265 1.3943 Frc consts -- 1.2448 1.3162 1.5164 IR Inten -- 1.9725 3.5049 22.1444 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.01 0.00 -0.12 -0.05 -0.03 0.14 0.13 0.09 2 6 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.02 0.01 -0.04 3 1 -0.01 -0.07 0.01 -0.09 -0.09 0.03 0.16 -0.02 -0.01 4 1 -0.02 -0.05 0.05 -0.06 -0.13 0.01 0.07 0.10 0.18 5 6 0.04 0.00 0.06 0.05 0.07 0.06 -0.02 -0.12 0.07 6 6 -0.01 0.00 -0.02 0.02 -0.03 0.03 -0.06 0.02 0.02 7 1 0.29 0.01 -0.01 0.30 0.13 -0.01 0.52 0.06 0.03 8 1 -0.24 0.01 0.01 -0.45 -0.09 0.00 -0.26 -0.05 -0.04 9 6 -0.02 0.02 -0.08 -0.04 0.02 -0.02 0.06 0.00 -0.03 10 1 0.48 -0.14 0.01 -0.25 -0.03 -0.01 -0.43 -0.08 -0.03 11 1 -0.29 0.16 0.08 0.54 0.07 0.03 0.05 0.04 0.02 12 6 -0.01 0.00 0.06 -0.02 0.01 -0.03 0.04 -0.01 -0.02 13 1 0.52 0.00 -0.02 0.04 0.06 0.01 -0.22 -0.02 0.00 14 1 -0.40 0.04 -0.01 0.25 -0.02 0.01 -0.19 -0.06 -0.03 15 6 -0.01 -0.01 -0.01 -0.01 -0.02 -0.02 0.01 0.02 0.00 16 1 0.02 0.07 -0.03 0.07 0.07 -0.03 -0.08 0.07 -0.03 17 1 -0.03 0.01 0.01 0.01 -0.05 0.05 -0.05 0.10 -0.08 18 1 0.04 0.09 0.01 0.02 0.02 0.10 0.00 0.04 -0.11 19 8 -0.01 0.00 0.00 -0.02 -0.02 0.01 0.02 0.03 -0.03 20 1 0.00 0.01 -0.08 0.10 -0.02 -0.38 -0.09 0.00 0.40 21 8 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 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 -- 1398.6878 1418.4890 1427.6977 Red. masses -- 1.3305 1.4563 1.4302 Frc consts -- 1.5336 1.7265 1.7176 IR Inten -- 22.1845 35.0744 4.1168 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 0.10 0.11 -0.19 -0.08 -0.12 0.30 0.14 0.18 2 6 -0.02 -0.02 -0.01 0.05 0.07 0.00 -0.09 -0.09 -0.01 3 1 0.16 0.14 -0.05 -0.14 -0.21 0.09 0.32 0.26 -0.12 4 1 0.08 0.16 0.06 -0.07 -0.22 0.02 0.13 0.34 0.09 5 6 -0.05 -0.04 -0.01 -0.04 -0.08 0.02 0.06 0.06 0.01 6 6 0.09 0.00 0.00 0.01 0.02 0.00 -0.07 0.00 0.00 7 1 -0.29 0.02 -0.02 -0.01 -0.05 0.02 0.17 -0.05 0.02 8 1 -0.34 -0.01 0.03 -0.13 -0.02 -0.04 0.21 -0.01 -0.05 9 6 0.01 0.02 0.00 0.06 0.02 0.00 0.07 0.01 0.01 10 1 -0.02 -0.04 0.02 -0.16 -0.08 0.03 -0.19 -0.04 0.01 11 1 0.02 -0.02 -0.04 -0.19 -0.04 -0.06 -0.20 -0.04 -0.04 12 6 -0.10 0.01 0.00 -0.08 0.00 0.00 -0.05 0.00 0.00 13 1 0.43 0.09 0.01 0.32 0.06 0.01 0.18 0.03 0.00 14 1 0.43 0.08 0.04 0.29 0.07 0.03 0.19 0.03 0.02 15 6 0.03 -0.04 0.04 -0.01 0.10 -0.06 -0.03 0.02 -0.04 16 1 -0.17 0.22 -0.05 0.03 -0.42 0.08 0.24 -0.17 0.04 17 1 -0.13 0.16 -0.16 0.14 -0.15 0.30 0.06 -0.10 0.11 18 1 0.04 0.12 -0.24 -0.09 -0.26 0.24 0.01 -0.03 0.30 19 8 0.01 0.01 -0.01 0.01 0.01 -0.01 -0.01 -0.01 0.01 20 1 -0.03 0.00 0.16 -0.04 0.00 0.18 0.06 -0.01 -0.23 21 8 -0.02 -0.02 -0.01 -0.02 -0.01 0.00 -0.01 -0.01 0.00 22 8 0.02 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 40 41 42 A A A Frequencies -- 1432.0137 1479.1199 1489.9772 Red. masses -- 1.4329 1.0798 1.0595 Frc consts -- 1.7313 1.3919 1.3858 IR Inten -- 14.6855 0.0889 1.3099 Atom AN X Y Z X Y Z X Y Z 1 1 0.16 0.13 0.14 0.04 -0.16 -0.22 -0.14 0.23 0.33 2 6 -0.04 -0.03 -0.02 -0.03 0.01 0.00 0.03 -0.02 -0.01 3 1 0.25 0.15 -0.07 0.24 -0.27 0.10 -0.17 0.35 -0.14 4 1 0.09 0.18 0.15 0.09 0.18 0.17 -0.09 -0.24 -0.04 5 6 -0.03 -0.04 0.01 0.01 0.02 0.00 0.00 -0.02 0.01 6 6 0.10 0.00 0.00 -0.01 -0.06 -0.02 0.00 -0.04 -0.01 7 1 -0.28 -0.02 -0.01 -0.01 0.47 -0.20 0.00 0.33 -0.14 8 1 -0.38 -0.03 0.01 0.06 0.29 0.42 -0.01 0.21 0.30 9 6 -0.10 0.00 -0.01 0.01 0.01 0.00 0.01 0.01 0.00 10 1 0.28 0.06 -0.01 0.00 -0.11 0.05 0.00 -0.10 0.04 11 1 0.26 0.06 0.06 -0.01 -0.08 -0.10 -0.04 -0.07 -0.09 12 6 0.06 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 13 1 -0.18 -0.04 -0.01 -0.01 -0.03 -0.04 0.01 -0.04 -0.04 14 1 -0.21 -0.03 -0.02 -0.01 -0.04 0.02 0.00 -0.05 0.02 15 6 0.00 0.07 -0.05 0.02 0.01 0.00 -0.02 0.02 0.01 16 1 0.04 -0.30 0.06 -0.24 -0.08 -0.01 0.18 0.17 -0.01 17 1 0.12 -0.13 0.22 0.01 -0.05 0.20 0.25 -0.15 -0.26 18 1 -0.07 -0.22 0.20 -0.03 -0.03 -0.16 -0.11 -0.24 0.03 19 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.03 0.01 0.08 0.01 0.00 -0.04 -0.01 0.00 0.04 21 8 0.01 0.01 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 -- 1497.8708 1502.1049 1506.1257 Red. masses -- 1.0612 1.0906 1.0777 Frc consts -- 1.4028 1.4498 1.4404 IR Inten -- 2.9060 1.8415 3.9577 Atom AN X Y Z X Y Z X Y Z 1 1 -0.38 -0.02 0.03 0.08 0.06 0.07 -0.01 -0.14 -0.19 2 6 -0.01 0.01 -0.04 0.00 -0.01 0.01 0.00 0.02 0.00 3 1 0.40 -0.10 0.02 -0.12 0.10 -0.04 0.12 -0.23 0.09 4 1 0.04 -0.12 0.53 -0.03 -0.01 -0.14 0.06 0.11 0.10 5 6 0.00 0.04 -0.01 0.02 0.00 0.01 -0.05 -0.01 -0.01 6 6 0.00 0.02 0.01 -0.01 0.00 0.00 0.02 -0.01 0.00 7 1 -0.01 -0.19 0.07 0.04 -0.03 0.01 -0.06 0.10 -0.05 8 1 0.07 -0.11 -0.16 0.01 -0.02 -0.03 -0.02 0.06 0.09 9 6 0.00 0.00 0.00 -0.02 0.04 0.01 -0.01 0.00 0.00 10 1 0.01 0.00 0.01 0.04 -0.31 0.15 0.02 -0.03 0.01 11 1 -0.04 -0.01 -0.01 0.05 -0.21 -0.28 0.02 -0.02 -0.03 12 6 0.00 -0.01 0.00 0.03 -0.06 -0.01 0.01 -0.03 -0.01 13 1 0.00 0.06 0.08 -0.08 0.34 0.42 -0.03 0.17 0.20 14 1 0.00 0.10 -0.04 -0.07 0.49 -0.23 -0.03 0.24 -0.11 15 6 0.00 0.01 0.03 0.01 0.01 0.00 -0.03 -0.02 0.00 16 1 -0.07 0.20 -0.04 -0.19 -0.05 -0.01 0.54 0.10 0.03 17 1 0.24 -0.18 -0.13 0.00 -0.03 0.15 -0.05 0.12 -0.39 18 1 -0.13 -0.26 -0.19 -0.02 0.00 -0.14 0.08 0.07 0.41 19 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 0.01 0.00 20 1 0.02 -0.01 -0.07 0.01 0.00 -0.03 -0.02 0.00 0.10 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 -- 1514.3613 1519.4219 3039.7923 Red. masses -- 1.0957 1.0571 1.0578 Frc consts -- 1.4805 1.4379 5.7587 IR Inten -- 7.1767 8.4386 14.7871 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.03 0.04 0.37 -0.13 -0.23 0.01 -0.05 0.04 2 6 0.00 0.00 0.00 -0.02 0.00 0.03 0.00 0.00 0.00 3 1 -0.04 0.05 -0.02 -0.16 -0.18 0.07 0.00 -0.02 -0.07 4 1 -0.01 -0.01 -0.04 0.05 0.29 -0.32 -0.04 0.02 0.01 5 6 0.01 0.00 0.00 -0.02 0.02 0.04 0.00 0.00 0.00 6 6 0.00 -0.02 -0.01 0.01 0.01 0.00 0.01 -0.06 -0.02 7 1 0.01 0.15 -0.06 0.04 -0.10 0.04 -0.02 0.23 0.67 8 1 0.01 0.09 0.13 -0.06 -0.06 -0.08 -0.04 0.47 -0.38 9 6 0.02 -0.07 -0.02 0.00 0.00 0.00 0.00 0.01 0.01 10 1 -0.09 0.52 -0.25 -0.01 0.00 0.00 0.01 -0.06 -0.16 11 1 -0.10 0.35 0.46 -0.02 0.01 0.01 0.00 -0.10 0.09 12 6 -0.01 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.21 0.25 0.02 -0.02 -0.02 0.00 -0.02 0.02 14 1 0.02 0.30 -0.13 0.01 -0.02 0.01 0.00 -0.01 -0.02 15 6 0.00 0.01 0.00 -0.01 0.03 0.02 0.00 -0.01 0.01 16 1 -0.10 -0.02 0.00 -0.01 0.25 -0.05 0.01 -0.04 -0.14 17 1 0.04 -0.05 0.07 0.36 -0.25 -0.20 0.10 0.11 0.03 18 1 -0.03 -0.05 -0.08 -0.19 -0.39 -0.14 -0.12 0.04 0.02 19 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 20 1 0.00 0.00 -0.02 0.01 -0.01 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 49 50 51 A A A Frequencies -- 3046.1749 3055.4130 3055.8817 Red. masses -- 1.0376 1.0554 1.0392 Frc consts -- 5.6725 5.8051 5.7176 IR Inten -- 11.5086 9.1142 22.5079 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 -0.11 0.09 0.03 -0.16 0.13 -0.08 0.40 -0.33 2 6 0.01 0.01 0.00 0.01 0.01 0.00 -0.03 -0.03 -0.01 3 1 0.01 -0.05 -0.15 0.01 -0.07 -0.20 -0.02 0.17 0.50 4 1 -0.12 0.06 0.02 -0.17 0.08 0.03 0.45 -0.21 -0.09 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 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 7 1 -0.01 0.06 0.17 0.00 0.03 0.08 0.00 0.05 0.15 8 1 -0.01 0.11 -0.09 0.00 0.06 -0.05 -0.01 0.11 -0.09 9 6 0.00 -0.01 0.00 0.00 -0.06 -0.02 0.00 -0.02 -0.01 10 1 0.00 0.01 0.03 -0.03 0.25 0.65 -0.01 0.09 0.23 11 1 0.00 0.06 -0.05 -0.01 0.40 -0.35 0.00 0.16 -0.14 12 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 13 1 0.00 -0.01 0.01 0.01 -0.10 0.09 0.01 -0.05 0.05 14 1 0.00 0.00 -0.01 0.02 -0.06 -0.15 0.01 -0.03 -0.08 15 6 0.00 0.04 -0.03 0.00 -0.01 0.01 0.00 0.01 0.00 16 1 -0.05 0.14 0.51 0.01 -0.03 -0.12 -0.01 0.02 0.07 17 1 -0.41 -0.44 -0.13 0.07 0.07 0.02 -0.08 -0.09 -0.02 18 1 0.43 -0.15 -0.07 -0.10 0.04 0.02 0.07 -0.02 -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 -- 3069.5928 3081.4239 3103.3806 Red. masses -- 1.0563 1.1023 1.1048 Frc consts -- 5.8643 6.1667 6.2691 IR Inten -- 23.3926 5.2014 13.8293 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.01 -0.01 0.01 -0.03 0.03 0.01 -0.04 0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 3 1 0.00 0.00 0.01 0.00 0.01 0.03 0.00 0.01 0.04 4 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 -0.03 0.08 0.00 -0.01 0.04 7 1 0.00 0.02 0.07 0.02 -0.20 -0.53 0.01 -0.10 -0.28 8 1 0.00 0.04 -0.03 -0.05 0.54 -0.40 -0.02 0.26 -0.20 9 6 0.00 -0.01 -0.01 0.00 0.01 -0.04 0.00 -0.02 0.07 10 1 -0.01 0.07 0.17 -0.02 0.10 0.25 0.02 -0.19 -0.44 11 1 0.00 0.10 -0.09 0.01 -0.27 0.23 0.00 0.48 -0.40 12 6 0.01 -0.06 -0.02 0.00 0.00 0.01 0.00 0.01 -0.04 13 1 -0.06 0.49 -0.47 -0.01 0.05 -0.05 0.03 -0.22 0.19 14 1 -0.08 0.24 0.64 0.01 -0.02 -0.05 -0.03 0.11 0.27 15 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 16 1 0.00 -0.01 -0.02 -0.01 0.02 0.06 0.01 -0.02 -0.07 17 1 0.00 0.00 0.00 0.02 0.02 0.00 -0.05 -0.05 -0.01 18 1 -0.01 0.00 0.00 0.02 -0.01 0.00 -0.08 0.03 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3117.5337 3131.1723 3132.1313 Red. masses -- 1.1010 1.1094 1.1032 Frc consts -- 6.3046 6.4084 6.3767 IR Inten -- 28.2382 18.0915 4.5871 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.04 -0.03 -0.01 0.06 -0.05 0.03 -0.12 0.09 2 6 0.00 0.00 0.01 0.01 -0.01 0.00 0.02 -0.01 -0.04 3 1 0.00 -0.01 -0.04 0.00 0.00 0.00 -0.01 0.14 0.40 4 1 0.01 0.00 0.00 -0.07 0.03 0.02 -0.27 0.12 0.04 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 -0.01 0.00 0.00 0.00 7 1 0.00 0.01 0.02 0.00 0.02 0.06 0.00 -0.01 -0.01 8 1 0.00 0.01 -0.01 0.00 -0.06 0.04 0.00 0.02 -0.01 9 6 0.00 -0.01 0.01 0.00 0.01 -0.04 0.00 0.00 0.01 10 1 0.00 -0.01 -0.02 -0.02 0.10 0.23 0.00 -0.03 -0.06 11 1 0.00 0.08 -0.07 0.01 -0.23 0.19 0.00 0.07 -0.06 12 6 0.00 0.00 -0.01 0.00 0.02 -0.08 0.00 0.00 0.02 13 1 0.01 -0.06 0.05 0.06 -0.46 0.41 -0.02 0.11 -0.10 14 1 -0.01 0.03 0.08 -0.08 0.22 0.55 0.02 -0.05 -0.13 15 6 -0.06 -0.05 -0.05 -0.02 0.01 0.02 -0.06 0.02 0.04 16 1 -0.07 0.14 0.57 0.02 -0.05 -0.18 0.03 -0.11 -0.41 17 1 0.48 0.53 0.14 -0.02 -0.01 0.00 0.08 0.11 0.04 18 1 0.26 -0.11 -0.06 0.20 -0.07 -0.03 0.62 -0.23 -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 0.01 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 -- 3135.3673 3138.9016 3894.7601 Red. masses -- 1.1028 1.1025 1.0662 Frc consts -- 6.3875 6.4002 9.5291 IR Inten -- 34.6145 38.0016 17.2811 Atom AN X Y Z X Y Z X Y Z 1 1 -0.10 0.56 -0.44 0.03 -0.24 0.21 0.00 0.00 0.00 2 6 0.02 -0.04 0.08 -0.06 0.05 0.02 0.00 0.00 0.00 3 1 0.02 -0.19 -0.52 0.00 -0.12 -0.37 0.00 0.00 0.00 4 1 -0.14 0.06 0.04 0.68 -0.30 -0.13 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.02 -0.06 0.00 -0.01 -0.02 0.00 0.00 0.00 8 1 -0.01 0.06 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.02 -0.06 0.00 -0.01 -0.02 0.00 0.00 0.00 11 1 0.00 0.06 -0.05 0.00 0.01 -0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.07 -0.07 0.00 0.01 -0.01 0.00 0.00 0.00 14 1 0.01 -0.03 -0.09 0.00 -0.01 -0.02 0.00 0.00 0.00 15 6 -0.02 0.01 0.02 -0.03 0.01 0.02 0.00 0.00 0.00 16 1 0.02 -0.05 -0.21 0.02 -0.06 -0.23 0.00 0.00 0.00 17 1 0.00 0.01 0.00 0.03 0.04 0.01 0.00 0.00 0.00 18 1 0.22 -0.08 -0.03 0.31 -0.12 -0.05 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.05 0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.51 -0.84 -0.17 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 -- 438.810103125.113473168.80537 X 0.99996 -0.00149 0.00911 Y 0.00203 0.99818 -0.06035 Z -0.00900 0.06037 0.99814 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.19738 0.02772 0.02733 Rotational constants (GHZ): 4.11281 0.57750 0.56953 Zero-point vibrational energy 500557.7 (Joules/Mol) 119.63617 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 71.42 91.16 143.63 152.15 203.17 (Kelvin) 327.13 349.01 387.42 397.88 415.73 508.15 562.84 631.53 699.83 722.97 837.42 1094.27 1127.19 1239.24 1333.53 1365.23 1408.87 1434.59 1462.27 1532.67 1559.91 1585.21 1655.08 1718.36 1803.58 1817.71 1830.07 1859.34 1901.51 1941.76 1954.73 2012.40 2040.89 2054.14 2060.35 2128.12 2143.74 2155.10 2161.19 2166.98 2178.83 2186.11 4373.58 4382.76 4396.05 4396.73 4416.45 4433.48 4465.07 4485.43 4505.05 4506.43 4511.09 4516.17 5603.68 Zero-point correction= 0.190652 (Hartree/Particle) Thermal correction to Energy= 0.201881 Thermal correction to Enthalpy= 0.202826 Thermal correction to Gibbs Free Energy= 0.152708 Sum of electronic and zero-point Energies= -461.854366 Sum of electronic and thermal Energies= -461.843137 Sum of electronic and thermal Enthalpies= -461.842193 Sum of electronic and thermal Free Energies= -461.892310 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.682 39.754 105.481 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.853 Vibrational 124.905 33.793 33.680 Vibration 1 0.595 1.978 4.832 Vibration 2 0.597 1.972 4.350 Vibration 3 0.604 1.949 3.458 Vibration 4 0.605 1.945 3.346 Vibration 5 0.615 1.912 2.787 Vibration 6 0.651 1.799 1.900 Vibration 7 0.659 1.775 1.784 Vibration 8 0.674 1.730 1.601 Vibration 9 0.678 1.717 1.555 Vibration 10 0.686 1.694 1.480 Vibration 11 0.729 1.569 1.152 Vibration 12 0.759 1.489 0.996 Vibration 13 0.799 1.385 0.830 Vibration 14 0.842 1.280 0.693 Vibration 15 0.858 1.244 0.652 Vibration 16 0.939 1.070 0.482 Q Log10(Q) Ln(Q) Total Bot 0.574458D-70 -70.240742 -161.735286 Total V=0 0.283839D+18 17.453072 40.187185 Vib (Bot) 0.637832D-84 -84.195294 -193.866828 Vib (Bot) 1 0.416453D+01 0.619566 1.426604 Vib (Bot) 2 0.325790D+01 0.512938 1.181084 Vib (Bot) 3 0.205588D+01 0.312997 0.720702 Vib (Bot) 4 0.193850D+01 0.287467 0.661917 Vib (Bot) 5 0.143946D+01 0.158201 0.364271 Vib (Bot) 6 0.867255D+00 -0.061853 -0.142422 Vib (Bot) 7 0.807393D+00 -0.092915 -0.213945 Vib (Bot) 8 0.717998D+00 -0.143877 -0.331288 Vib (Bot) 9 0.696498D+00 -0.157080 -0.361690 Vib (Bot) 10 0.662202D+00 -0.179009 -0.412184 Vib (Bot) 11 0.521305D+00 -0.282908 -0.651420 Vib (Bot) 12 0.458542D+00 -0.338621 -0.779704 Vib (Bot) 13 0.394173D+00 -0.404313 -0.930964 Vib (Bot) 14 0.341948D+00 -0.466040 -1.073096 Vib (Bot) 15 0.326356D+00 -0.486309 -1.119767 Vib (Bot) 16 0.261273D+00 -0.582906 -1.342190 Vib (V=0) 0.315153D+04 3.498521 8.055642 Vib (V=0) 1 0.469444D+01 0.671584 1.546379 Vib (V=0) 2 0.379605D+01 0.579332 1.333961 Vib (V=0) 3 0.261580D+01 0.417605 0.961571 Vib (V=0) 4 0.250195D+01 0.398278 0.917070 Vib (V=0) 5 0.202383D+01 0.306174 0.704992 Vib (V=0) 6 0.150107D+01 0.176400 0.406175 Vib (V=0) 7 0.144968D+01 0.161271 0.371340 Vib (V=0) 8 0.137494D+01 0.138284 0.318411 Vib (V=0) 9 0.135739D+01 0.132703 0.305561 Vib (V=0) 10 0.132977D+01 0.123775 0.285003 Vib (V=0) 11 0.122233D+01 0.087188 0.200758 Vib (V=0) 12 0.117843D+01 0.071302 0.164179 Vib (V=0) 13 0.113669D+01 0.055642 0.128119 Vib (V=0) 14 0.110575D+01 0.043656 0.100521 Vib (V=0) 15 0.109708D+01 0.040239 0.092655 Vib (V=0) 16 0.106415D+01 0.027002 0.062175 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.746217D+06 5.872865 13.522772 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000001170 0.000002946 0.000003734 2 6 0.000002782 -0.000004585 0.000003229 3 1 0.000000805 0.000004149 -0.000003755 4 1 0.000004372 0.000002653 -0.000001743 5 6 -0.000007661 0.000009940 -0.000044009 6 6 0.000009564 -0.000009648 0.000009607 7 1 -0.000000176 0.000006455 -0.000006362 8 1 0.000000851 0.000005225 0.000002211 9 6 -0.000006453 -0.000005825 0.000002647 10 1 0.000006428 -0.000002338 0.000004601 11 1 -0.000000950 -0.000005011 -0.000002332 12 6 0.000031730 0.000030017 -0.000004714 13 1 -0.000005051 -0.000000619 0.000004317 14 1 -0.000002384 -0.000003007 -0.000005348 15 6 -0.000004826 0.000002516 0.000015757 16 1 0.000000265 0.000000252 -0.000007016 17 1 -0.000001842 -0.000003415 -0.000004129 18 1 0.000004734 0.000000045 -0.000000773 19 8 -0.000009728 0.000000874 0.000030973 20 1 0.000003934 -0.000009645 -0.000001021 21 8 -0.000084040 0.000010311 -0.000004627 22 8 0.000058815 -0.000031289 0.000008753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084040 RMS 0.000016543 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066803 RMS 0.000008319 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 --- 0.00153 0.00171 0.00198 0.00262 0.00275 Eigenvalues --- 0.00343 0.00428 0.03390 0.03822 0.03847 Eigenvalues --- 0.03952 0.04378 0.04457 0.04511 0.04572 Eigenvalues --- 0.04581 0.04640 0.05903 0.06480 0.06957 Eigenvalues --- 0.07224 0.07632 0.09452 0.09855 0.12109 Eigenvalues --- 0.12326 0.12585 0.12911 0.13861 0.14133 Eigenvalues --- 0.14501 0.15016 0.16021 0.16161 0.18245 Eigenvalues --- 0.19219 0.21413 0.23042 0.27054 0.27487 Eigenvalues --- 0.28495 0.29442 0.29640 0.31558 0.33084 Eigenvalues --- 0.33406 0.33664 0.33746 0.33785 0.34077 Eigenvalues --- 0.34183 0.34206 0.34385 0.34535 0.34726 Eigenvalues --- 0.34735 0.34805 0.37304 0.53834 0.54598 Angle between quadratic step and forces= 79.92 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00054408 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05932 0.00000 0.00000 0.00001 0.00001 2.05933 R2 2.05993 0.00000 0.00000 0.00002 0.00002 2.05995 R3 2.05835 0.00000 0.00000 0.00001 0.00001 2.05836 R4 2.87617 0.00001 0.00000 0.00002 0.00002 2.87619 R5 2.90650 -0.00001 0.00000 -0.00005 -0.00005 2.90645 R6 2.88462 0.00000 0.00000 -0.00005 -0.00005 2.88457 R7 2.69700 0.00003 0.00000 0.00015 0.00015 2.69715 R8 2.06636 0.00001 0.00000 0.00003 0.00003 2.06639 R9 2.06499 0.00001 0.00000 0.00002 0.00002 2.06501 R10 2.88136 0.00000 0.00000 0.00001 0.00001 2.88137 R11 2.06398 0.00001 0.00000 -0.00001 -0.00001 2.06397 R12 2.06175 0.00001 0.00000 0.00002 0.00002 2.06177 R13 2.85550 0.00000 0.00000 -0.00001 -0.00001 2.85549 R14 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 R15 2.06059 0.00000 0.00000 0.00001 0.00001 2.06060 R16 2.73289 0.00003 0.00000 0.00017 0.00017 2.73306 R17 2.06093 0.00001 0.00000 0.00002 0.00002 2.06094 R18 2.06291 0.00000 0.00000 0.00001 0.00001 2.06293 R19 2.05864 0.00000 0.00000 0.00002 0.00002 2.05866 R20 1.80959 0.00001 0.00000 0.00000 0.00000 1.80959 R21 2.45790 -0.00007 0.00000 -0.00015 -0.00015 2.45775 A1 1.89641 0.00000 0.00000 -0.00003 -0.00003 1.89639 A2 1.89047 0.00000 0.00000 -0.00001 -0.00001 1.89046 A3 1.92405 0.00000 0.00000 -0.00006 -0.00006 1.92399 A4 1.89770 0.00000 0.00000 -0.00001 -0.00001 1.89769 A5 1.93245 0.00000 0.00000 0.00002 0.00002 1.93247 A6 1.92191 0.00001 0.00000 0.00008 0.00008 1.92199 A7 1.90509 0.00000 0.00000 0.00002 0.00002 1.90511 A8 1.92558 0.00000 0.00000 0.00004 0.00004 1.92562 A9 1.83671 0.00000 0.00000 0.00004 0.00004 1.83675 A10 1.95379 0.00000 0.00000 0.00006 0.00006 1.95385 A11 1.92084 -0.00001 0.00000 -0.00015 -0.00015 1.92069 A12 1.91824 0.00000 0.00000 -0.00001 -0.00001 1.91823 A13 1.89350 0.00000 0.00000 0.00005 0.00005 1.89355 A14 1.87091 0.00000 0.00000 -0.00002 -0.00002 1.87089 A15 2.01184 0.00000 0.00000 -0.00004 -0.00004 2.01179 A16 1.86662 0.00000 0.00000 -0.00004 -0.00004 1.86658 A17 1.90926 0.00000 0.00000 0.00008 0.00008 1.90934 A18 1.90618 0.00000 0.00000 -0.00004 -0.00004 1.90615 A19 1.92431 0.00000 0.00000 -0.00013 -0.00013 1.92418 A20 1.93408 0.00000 0.00000 0.00003 0.00003 1.93411 A21 1.93378 -0.00001 0.00000 -0.00002 -0.00002 1.93376 A22 1.87745 0.00000 0.00000 0.00003 0.00003 1.87748 A23 1.89454 0.00001 0.00000 0.00010 0.00010 1.89464 A24 1.89826 0.00000 0.00000 -0.00001 -0.00001 1.89825 A25 1.95902 0.00000 0.00000 0.00007 0.00007 1.95910 A26 1.95966 0.00000 0.00000 0.00002 0.00002 1.95968 A27 1.88352 0.00000 0.00000 -0.00002 -0.00002 1.88350 A28 1.90594 0.00000 0.00000 0.00007 0.00007 1.90601 A29 1.87652 0.00000 0.00000 -0.00007 -0.00007 1.87645 A30 1.87529 0.00000 0.00000 -0.00008 -0.00008 1.87521 A31 1.93674 0.00000 0.00000 -0.00001 -0.00001 1.93673 A32 1.94629 0.00001 0.00000 0.00007 0.00007 1.94636 A33 1.91757 0.00000 0.00000 0.00000 0.00000 1.91758 A34 1.88197 0.00000 0.00000 -0.00005 -0.00005 1.88191 A35 1.89471 0.00000 0.00000 -0.00005 -0.00005 1.89466 A36 1.88491 0.00000 0.00000 0.00004 0.00004 1.88496 A37 1.90564 0.00000 0.00000 -0.00002 -0.00002 1.90562 A38 1.94956 0.00000 0.00000 0.00003 0.00003 1.94959 D1 1.03274 0.00000 0.00000 0.00051 0.00051 1.03325 D2 -3.09663 0.00000 0.00000 0.00062 0.00062 -3.09601 D3 -1.02832 0.00000 0.00000 0.00065 0.00065 -1.02768 D4 -1.06630 0.00000 0.00000 0.00057 0.00057 -1.06573 D5 1.08752 0.00000 0.00000 0.00068 0.00068 1.08819 D6 -3.12736 0.00000 0.00000 0.00071 0.00071 -3.12666 D7 3.11765 0.00000 0.00000 0.00051 0.00051 3.11816 D8 -1.01172 0.00000 0.00000 0.00062 0.00062 -1.01110 D9 1.05658 0.00000 0.00000 0.00065 0.00065 1.05724 D10 1.03131 0.00000 0.00000 0.00051 0.00051 1.03182 D11 -0.97873 0.00000 0.00000 0.00053 0.00053 -0.97820 D12 -3.10468 0.00000 0.00000 0.00062 0.00062 -3.10406 D13 -1.10566 0.00000 0.00000 0.00040 0.00040 -1.10526 D14 -3.11570 0.00000 0.00000 0.00043 0.00043 -3.11527 D15 1.04153 0.00000 0.00000 0.00051 0.00051 1.04205 D16 3.03881 0.00000 0.00000 0.00048 0.00048 3.03929 D17 1.02877 0.00000 0.00000 0.00051 0.00051 1.02928 D18 -1.09718 0.00000 0.00000 0.00060 0.00060 -1.09659 D19 -1.13523 0.00000 0.00000 0.00035 0.00035 -1.13488 D20 3.04952 0.00000 0.00000 0.00038 0.00038 3.04990 D21 0.96021 0.00000 0.00000 0.00028 0.00028 0.96049 D22 0.99002 0.00000 0.00000 0.00044 0.00044 0.99047 D23 -1.10841 0.00000 0.00000 0.00048 0.00048 -1.10794 D24 3.08546 0.00000 0.00000 0.00038 0.00038 3.08584 D25 3.13022 0.00000 0.00000 0.00029 0.00029 3.13050 D26 1.03178 0.00000 0.00000 0.00032 0.00032 1.03210 D27 -1.05753 0.00000 0.00000 0.00022 0.00022 -1.05731 D28 -2.89785 0.00000 0.00000 0.00242 0.00242 -2.89543 D29 1.33492 0.00001 0.00000 0.00244 0.00244 1.33736 D30 -0.82462 0.00000 0.00000 0.00248 0.00248 -0.82214 D31 0.96186 0.00000 0.00000 -0.00007 -0.00007 0.96179 D32 -1.11474 0.00000 0.00000 -0.00005 -0.00005 -1.11479 D33 3.05958 0.00000 0.00000 -0.00004 -0.00004 3.05953 D34 3.10065 0.00000 0.00000 0.00003 0.00003 3.10068 D35 1.02405 0.00000 0.00000 0.00005 0.00005 1.02410 D36 -1.08481 0.00000 0.00000 0.00006 0.00006 -1.08476 D37 -1.14498 0.00000 0.00000 0.00001 0.00001 -1.14497 D38 3.06161 0.00000 0.00000 0.00003 0.00003 3.06163 D39 0.95274 0.00000 0.00000 0.00003 0.00003 0.95278 D40 -1.08779 0.00000 0.00000 -0.00017 -0.00017 -1.08796 D41 1.06728 0.00000 0.00000 -0.00001 -0.00001 1.06727 D42 3.13077 0.00000 0.00000 -0.00011 -0.00011 3.13066 D43 1.02759 0.00000 0.00000 -0.00028 -0.00028 1.02731 D44 -3.10052 0.00000 0.00000 -0.00012 -0.00012 -3.10065 D45 -1.03704 0.00000 0.00000 -0.00022 -0.00022 -1.03726 D46 3.06545 0.00000 0.00000 -0.00019 -0.00019 3.06526 D47 -1.06267 0.00000 0.00000 -0.00003 -0.00003 -1.06270 D48 1.00082 0.00000 0.00000 -0.00013 -0.00013 1.00069 D49 -3.13266 0.00000 0.00000 -0.00061 -0.00061 -3.13327 D50 1.03377 0.00000 0.00000 -0.00064 -0.00064 1.03312 D51 -1.01584 0.00000 0.00000 -0.00064 -0.00064 -1.01648 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 1241 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 6 11:22:39 2018.