Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9496746/Gau-42678.inp" -scrdir="/scratch/9496746/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 42690. 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-r037-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; ---- M037 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 2.52723 -0.28259 2.0177 6 2.57675 0.47203 1.2222 1 2.25851 1.42734 1.65289 1 3.61879 0.56615 0.90154 6 1.68856 0.0773 0.03335 6 0.23258 -0.12719 0.51466 1 -0.1171 0.79659 0.99116 1 0.24626 -0.8927 1.30549 6 -0.75388 -0.55509 -0.57967 1 -0.33977 -1.40757 -1.13177 1 -0.90958 0.24979 -1.30569 6 -2.11578 -0.97276 -0.04483 1 -2.78889 -1.29985 -0.84154 1 -2.04399 -1.74661 0.72602 6 1.79249 1.12091 -1.08271 1 1.36746 2.07714 -0.76091 1 1.26419 0.78884 -1.98011 1 2.84152 1.27714 -1.35074 8 2.18385 -1.1472 -0.55304 1 2.31526 -1.79764 0.15047 8 -2.78904 0.12779 0.65358 8 -3.24032 1.0385 -0.1946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0976 estimate D2E/DX2 ! ! R2 R(2,3) 1.0952 estimate D2E/DX2 ! ! R3 R(2,4) 1.0943 estimate D2E/DX2 ! ! R4 R(2,5) 1.5356 estimate D2E/DX2 ! ! R5 R(5,6) 1.547 estimate D2E/DX2 ! ! R6 R(5,15) 1.5315 estimate D2E/DX2 ! ! R7 R(5,19) 1.4452 estimate D2E/DX2 ! ! R8 R(6,7) 1.0967 estimate D2E/DX2 ! ! R9 R(6,8) 1.1007 estimate D2E/DX2 ! ! R10 R(6,9) 1.5342 estimate D2E/DX2 ! ! R11 R(9,10) 1.0968 estimate D2E/DX2 ! ! R12 R(9,11) 1.0951 estimate D2E/DX2 ! ! R13 R(9,12) 1.5216 estimate D2E/DX2 ! ! R14 R(12,13) 1.0931 estimate D2E/DX2 ! ! R15 R(12,14) 1.0946 estimate D2E/DX2 ! ! R16 R(12,21) 1.4671 estimate D2E/DX2 ! ! R17 R(15,16) 1.0948 estimate D2E/DX2 ! ! R18 R(15,17) 1.093 estimate D2E/DX2 ! ! R19 R(15,18) 1.0939 estimate D2E/DX2 ! ! R20 R(19,20) 0.9671 estimate D2E/DX2 ! ! R21 R(21,22) 1.3238 estimate D2E/DX2 ! ! A1 A(1,2,3) 107.5533 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.3291 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.9948 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.4763 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.1378 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.2437 estimate D2E/DX2 ! ! A7 A(2,5,6) 109.7225 estimate D2E/DX2 ! ! A8 A(2,5,15) 110.4734 estimate D2E/DX2 ! ! A9 A(2,5,19) 109.4937 estimate D2E/DX2 ! ! A10 A(6,5,15) 112.3745 estimate D2E/DX2 ! ! A11 A(6,5,19) 109.6808 estimate D2E/DX2 ! ! A12 A(15,5,19) 104.9767 estimate D2E/DX2 ! ! A13 A(5,6,7) 108.9003 estimate D2E/DX2 ! ! A14 A(5,6,8) 107.6832 estimate D2E/DX2 ! ! A15 A(5,6,9) 114.8399 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.1179 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.867 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.056 estimate D2E/DX2 ! ! A19 A(6,9,10) 109.4541 estimate D2E/DX2 ! ! A20 A(6,9,11) 111.0588 estimate D2E/DX2 ! ! A21 A(6,9,12) 113.6617 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.9311 estimate D2E/DX2 ! ! A23 A(10,9,12) 107.5486 estimate D2E/DX2 ! ! A24 A(11,9,12) 107.911 estimate D2E/DX2 ! ! A25 A(9,12,13) 112.1549 estimate D2E/DX2 ! ! A26 A(9,12,14) 112.5127 estimate D2E/DX2 ! ! A27 A(9,12,21) 111.8495 estimate D2E/DX2 ! ! A28 A(13,12,14) 110.0058 estimate D2E/DX2 ! ! A29 A(13,12,21) 106.7896 estimate D2E/DX2 ! ! A30 A(14,12,21) 103.0139 estimate D2E/DX2 ! ! A31 A(5,15,16) 110.7709 estimate D2E/DX2 ! ! A32 A(5,15,17) 111.0073 estimate D2E/DX2 ! ! A33 A(5,15,18) 109.9342 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.6052 estimate D2E/DX2 ! ! A35 A(16,15,18) 108.6362 estimate D2E/DX2 ! ! A36 A(17,15,18) 107.8018 estimate D2E/DX2 ! ! A37 A(5,19,20) 108.74 estimate D2E/DX2 ! ! A38 A(12,21,22) 111.5623 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 56.916 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -178.6475 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -63.5102 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -62.7349 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 61.7016 estimate D2E/DX2 ! ! D6 D(3,2,5,19) 176.839 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 176.9517 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -58.6118 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 56.5256 estimate D2E/DX2 ! ! D10 D(2,5,6,7) 57.5546 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -57.0998 estimate D2E/DX2 ! ! D12 D(2,5,6,9) -178.7817 estimate D2E/DX2 ! ! D13 D(15,5,6,7) -65.7709 estimate D2E/DX2 ! ! D14 D(15,5,6,8) 179.5746 estimate D2E/DX2 ! ! D15 D(15,5,6,9) 57.8928 estimate D2E/DX2 ! ! D16 D(19,5,6,7) 177.8671 estimate D2E/DX2 ! ! D17 D(19,5,6,8) 63.2127 estimate D2E/DX2 ! ! D18 D(19,5,6,9) -58.4692 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -66.3365 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 172.9219 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 53.7367 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 56.5677 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -64.1738 estimate D2E/DX2 ! ! D24 D(6,5,15,18) 176.641 estimate D2E/DX2 ! ! D25 D(19,5,15,16) 175.7196 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 54.9781 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -64.2071 estimate D2E/DX2 ! ! D28 D(2,5,19,20) 49.8076 estimate D2E/DX2 ! ! D29 D(6,5,19,20) -70.644 estimate D2E/DX2 ! ! D30 D(15,5,19,20) 168.4138 estimate D2E/DX2 ! ! D31 D(5,6,9,10) 50.0792 estimate D2E/DX2 ! ! D32 D(5,6,9,11) -67.7581 estimate D2E/DX2 ! ! D33 D(5,6,9,12) 170.3369 estimate D2E/DX2 ! ! D34 D(7,6,9,10) 173.2272 estimate D2E/DX2 ! ! D35 D(7,6,9,11) 55.3898 estimate D2E/DX2 ! ! D36 D(7,6,9,12) -66.5151 estimate D2E/DX2 ! ! D37 D(8,6,9,10) -70.8531 estimate D2E/DX2 ! ! D38 D(8,6,9,11) 171.3096 estimate D2E/DX2 ! ! D39 D(8,6,9,12) 49.4046 estimate D2E/DX2 ! ! D40 D(6,9,12,13) -178.3503 estimate D2E/DX2 ! ! D41 D(6,9,12,14) -53.6961 estimate D2E/DX2 ! ! D42 D(6,9,12,21) 61.6967 estimate D2E/DX2 ! ! D43 D(10,9,12,13) -57.0226 estimate D2E/DX2 ! ! D44 D(10,9,12,14) 67.6316 estimate D2E/DX2 ! ! D45 D(10,9,12,21) -176.9756 estimate D2E/DX2 ! ! D46 D(11,9,12,13) 58.0142 estimate D2E/DX2 ! ! D47 D(11,9,12,14) -177.3316 estimate D2E/DX2 ! ! D48 D(11,9,12,21) -61.9388 estimate D2E/DX2 ! ! D49 D(9,12,21,22) 73.4624 estimate D2E/DX2 ! ! D50 D(13,12,21,22) -49.5875 estimate D2E/DX2 ! ! D51 D(14,12,21,22) -165.4685 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 2.527226 -0.282593 2.017703 2 6 0 2.576749 0.472030 1.222204 3 1 0 2.258513 1.427343 1.652890 4 1 0 3.618789 0.566151 0.901535 5 6 0 1.688557 0.077304 0.033349 6 6 0 0.232580 -0.127186 0.514660 7 1 0 -0.117098 0.796587 0.991156 8 1 0 0.246261 -0.892702 1.305491 9 6 0 -0.753884 -0.555085 -0.579669 10 1 0 -0.339767 -1.407570 -1.131768 11 1 0 -0.909580 0.249792 -1.305688 12 6 0 -2.115776 -0.972758 -0.044831 13 1 0 -2.788894 -1.299847 -0.841540 14 1 0 -2.043989 -1.746611 0.726020 15 6 0 1.792486 1.120908 -1.082712 16 1 0 1.367461 2.077142 -0.760911 17 1 0 1.264188 0.788837 -1.980111 18 1 0 2.841515 1.277143 -1.350736 19 8 0 2.183846 -1.147204 -0.553042 20 1 0 2.315264 -1.797643 0.150469 21 8 0 -2.789042 0.127788 0.653576 22 8 0 -3.240325 1.038503 -0.194598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.097601 0.000000 3 H 1.768948 1.095166 0.000000 4 H 1.776994 1.094319 1.776665 0.000000 5 C 2.184159 1.535601 2.184117 2.172214 0.000000 6 C 2.747488 2.520874 2.795806 3.478045 1.547044 7 H 3.034943 2.723147 2.545442 3.744060 2.166830 8 H 2.466228 2.701963 3.090704 3.696671 2.153944 9 C 4.193599 3.923624 4.241330 4.750937 2.596387 10 H 4.405041 4.192868 4.747853 4.868271 2.770640 11 H 4.810405 4.312090 4.491840 5.047578 2.927984 12 C 5.127167 5.070757 5.270403 6.012411 3.947365 13 H 6.121373 6.015705 6.255882 6.897729 4.765453 14 H 4.970694 5.149737 5.426287 6.119373 4.211693 15 C 3.481699 2.519672 2.791881 2.753248 1.531503 16 H 3.825454 2.823386 2.653799 3.180456 2.175616 17 H 4.327325 3.475342 3.820349 3.727951 2.177244 18 H 3.725310 2.708935 3.063368 2.486441 2.164398 19 O 2.733897 2.434705 3.391165 2.666541 1.445194 20 H 2.413890 2.523570 3.558233 2.801928 1.980380 21 O 5.503813 5.406806 5.307097 6.427592 4.520633 22 O 6.316978 6.013865 5.813917 6.962189 5.026902 6 7 8 9 10 6 C 0.000000 7 H 1.096668 0.000000 8 H 1.100734 1.756284 0.000000 9 C 1.534198 2.167949 2.160579 0.000000 10 H 2.162797 3.068338 2.559052 1.096830 0.000000 11 H 2.181813 2.490483 3.075633 1.095067 1.761188 12 C 2.557889 2.863314 2.721947 1.521595 2.127135 13 H 3.513363 3.859055 3.740010 2.182776 2.468615 14 H 2.801781 3.201728 2.512010 2.188362 2.543757 15 C 2.557859 2.837715 3.485534 3.089661 3.307886 16 H 2.788207 2.629349 3.787754 3.385494 3.898125 17 H 2.850824 3.276651 3.828698 2.799996 2.848958 18 H 3.501198 3.803785 4.301059 4.108345 4.168475 19 O 2.447011 3.384851 2.696878 2.996927 2.602179 20 H 2.694556 3.654199 2.536487 3.390682 2.974135 21 O 3.035541 2.774984 3.267944 2.475697 3.397606 22 O 3.731347 3.349490 4.258650 2.978287 3.908299 11 12 13 14 15 11 H 0.000000 12 C 2.130563 0.000000 13 H 2.479644 1.093078 0.000000 14 H 3.065998 1.094629 1.792129 0.000000 15 C 2.847757 4.553586 5.187221 5.119836 0.000000 16 H 2.970001 4.684827 5.355917 5.335733 1.094799 17 H 2.338949 4.274656 4.699619 4.969474 1.093021 18 H 3.889498 5.598408 6.213024 6.109350 1.093942 19 O 3.476688 4.333066 4.983440 4.457564 2.361789 20 H 4.088032 4.511396 5.223439 4.397380 3.211226 21 O 2.717716 1.467059 2.067248 2.018347 4.999138 22 O 2.699807 2.309158 2.467834 3.167904 5.111235 16 17 18 19 20 16 H 0.000000 17 H 1.776751 0.000000 18 H 1.777843 1.767064 0.000000 19 O 3.332582 2.574986 2.635584 0.000000 20 H 4.091809 3.511981 3.461916 0.967093 0.000000 21 O 4.803881 4.878726 6.086169 5.273627 5.478535 22 O 4.757223 4.851910 6.195352 5.858961 6.247189 21 22 21 O 0.000000 22 O 1.323804 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 -2.527226 0.282593 2.017703 2 6 0 -2.576749 -0.472030 1.222204 3 1 0 -2.258513 -1.427343 1.652890 4 1 0 -3.618789 -0.566151 0.901535 5 6 0 -1.688557 -0.077304 0.033349 6 6 0 -0.232580 0.127186 0.514660 7 1 0 0.117098 -0.796587 0.991156 8 1 0 -0.246261 0.892702 1.305491 9 6 0 0.753884 0.555085 -0.579669 10 1 0 0.339767 1.407570 -1.131768 11 1 0 0.909580 -0.249792 -1.305688 12 6 0 2.115776 0.972758 -0.044831 13 1 0 2.788894 1.299847 -0.841540 14 1 0 2.043989 1.746611 0.726020 15 6 0 -1.792486 -1.120908 -1.082712 16 1 0 -1.367461 -2.077142 -0.760911 17 1 0 -1.264188 -0.788837 -1.980111 18 1 0 -2.841515 -1.277143 -1.350736 19 8 0 -2.183846 1.147204 -0.553042 20 1 0 -2.315264 1.797643 0.150469 21 8 0 2.789042 -0.127788 0.653576 22 8 0 3.240325 -1.038503 -0.194598 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0752392 0.7125889 0.6933219 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 483.1350064372 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 483.1205139486 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.71D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 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) = -462.045145937 A.U. after 19 cycles NFock= 19 Conv=0.39D-08 -V/T= 2.0066 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.37164 -19.32377 -19.25562 -10.35531 -10.35476 Alpha occ. eigenvalues -- -10.29785 -10.29334 -10.28385 -10.27715 -1.29113 Alpha occ. eigenvalues -- -1.12614 -0.98533 -0.90915 -0.86362 -0.79626 Alpha occ. eigenvalues -- -0.78472 -0.70720 -0.66829 -0.61389 -0.60471 Alpha occ. eigenvalues -- -0.58839 -0.57528 -0.55314 -0.54613 -0.52182 Alpha occ. eigenvalues -- -0.50280 -0.49387 -0.47220 -0.46408 -0.45995 Alpha occ. eigenvalues -- -0.44928 -0.43110 -0.42782 -0.40601 -0.37063 Alpha occ. eigenvalues -- -0.36787 -0.36405 Alpha virt. eigenvalues -- 0.02522 0.03326 0.03689 0.04359 0.05014 Alpha virt. eigenvalues -- 0.05229 0.05622 0.06082 0.06659 0.07213 Alpha virt. eigenvalues -- 0.07745 0.08141 0.09410 0.10063 0.10640 Alpha virt. eigenvalues -- 0.10806 0.10932 0.11867 0.11942 0.12384 Alpha virt. eigenvalues -- 0.12910 0.13247 0.13500 0.14090 0.14260 Alpha virt. eigenvalues -- 0.14807 0.15067 0.15520 0.15914 0.16394 Alpha virt. eigenvalues -- 0.16727 0.17157 0.17607 0.18627 0.18768 Alpha virt. eigenvalues -- 0.19939 0.20171 0.20374 0.21218 0.21587 Alpha virt. eigenvalues -- 0.21944 0.22573 0.23210 0.23288 0.23633 Alpha virt. eigenvalues -- 0.23865 0.24375 0.25034 0.25485 0.25688 Alpha virt. eigenvalues -- 0.26477 0.26905 0.27243 0.27510 0.28542 Alpha virt. eigenvalues -- 0.28938 0.29199 0.29921 0.30166 0.30812 Alpha virt. eigenvalues -- 0.31091 0.31430 0.31823 0.32459 0.33282 Alpha virt. eigenvalues -- 0.33589 0.34292 0.34876 0.35151 0.35677 Alpha virt. eigenvalues -- 0.35954 0.36218 0.36596 0.36833 0.37607 Alpha virt. eigenvalues -- 0.37734 0.38164 0.38926 0.39102 0.39232 Alpha virt. eigenvalues -- 0.40067 0.40260 0.40442 0.41262 0.41535 Alpha virt. eigenvalues -- 0.41761 0.42119 0.42854 0.43461 0.43960 Alpha virt. eigenvalues -- 0.44291 0.45104 0.45426 0.45884 0.45971 Alpha virt. eigenvalues -- 0.46860 0.47020 0.47465 0.48225 0.48644 Alpha virt. eigenvalues -- 0.48959 0.49169 0.49793 0.50577 0.50675 Alpha virt. eigenvalues -- 0.51574 0.52181 0.52429 0.52991 0.53565 Alpha virt. eigenvalues -- 0.54130 0.54629 0.54804 0.55716 0.55830 Alpha virt. eigenvalues -- 0.56711 0.56969 0.57661 0.57803 0.58297 Alpha virt. eigenvalues -- 0.58686 0.59807 0.60206 0.60415 0.60809 Alpha virt. eigenvalues -- 0.61239 0.62013 0.62425 0.63077 0.63727 Alpha virt. eigenvalues -- 0.64066 0.64579 0.66742 0.67390 0.68119 Alpha virt. eigenvalues -- 0.68882 0.69105 0.70116 0.70898 0.71527 Alpha virt. eigenvalues -- 0.72702 0.73673 0.73827 0.74175 0.75019 Alpha virt. eigenvalues -- 0.75259 0.75590 0.76692 0.77287 0.77487 Alpha virt. eigenvalues -- 0.78254 0.79219 0.79497 0.80276 0.80538 Alpha virt. eigenvalues -- 0.81154 0.81682 0.82086 0.82931 0.83273 Alpha virt. eigenvalues -- 0.84077 0.84526 0.85035 0.85706 0.86446 Alpha virt. eigenvalues -- 0.86938 0.87442 0.87998 0.88746 0.89089 Alpha virt. eigenvalues -- 0.89659 0.90033 0.90499 0.90793 0.91670 Alpha virt. eigenvalues -- 0.92137 0.92670 0.93802 0.94398 0.94764 Alpha virt. eigenvalues -- 0.95212 0.96088 0.96441 0.97055 0.97273 Alpha virt. eigenvalues -- 0.98069 0.98317 0.98891 0.99295 0.99711 Alpha virt. eigenvalues -- 1.00575 1.01316 1.02386 1.03008 1.03589 Alpha virt. eigenvalues -- 1.03967 1.04584 1.05058 1.05139 1.05863 Alpha virt. eigenvalues -- 1.07477 1.07731 1.08333 1.09166 1.09741 Alpha virt. eigenvalues -- 1.10601 1.11026 1.11652 1.12016 1.12324 Alpha virt. eigenvalues -- 1.13051 1.14050 1.14525 1.14747 1.15933 Alpha virt. eigenvalues -- 1.17224 1.17370 1.17660 1.18312 1.18903 Alpha virt. eigenvalues -- 1.19819 1.20449 1.20966 1.21769 1.22225 Alpha virt. eigenvalues -- 1.23301 1.24088 1.25121 1.25638 1.26474 Alpha virt. eigenvalues -- 1.27293 1.27992 1.28980 1.29141 1.29946 Alpha virt. eigenvalues -- 1.31147 1.31797 1.33027 1.33165 1.34044 Alpha virt. eigenvalues -- 1.35339 1.35859 1.36482 1.37157 1.37707 Alpha virt. eigenvalues -- 1.38041 1.39794 1.40313 1.41185 1.41511 Alpha virt. eigenvalues -- 1.42343 1.43790 1.44721 1.44987 1.45044 Alpha virt. eigenvalues -- 1.45775 1.46839 1.48269 1.48822 1.49250 Alpha virt. eigenvalues -- 1.49958 1.50687 1.51557 1.52039 1.52942 Alpha virt. eigenvalues -- 1.53409 1.54140 1.54960 1.55810 1.56032 Alpha virt. eigenvalues -- 1.56732 1.57461 1.57903 1.59150 1.59404 Alpha virt. eigenvalues -- 1.59501 1.60395 1.60752 1.61492 1.62178 Alpha virt. eigenvalues -- 1.62972 1.63702 1.64122 1.64773 1.65579 Alpha virt. eigenvalues -- 1.66185 1.66628 1.67174 1.67302 1.67852 Alpha virt. eigenvalues -- 1.68761 1.69116 1.70408 1.71089 1.72030 Alpha virt. eigenvalues -- 1.73609 1.74000 1.74746 1.75366 1.75964 Alpha virt. eigenvalues -- 1.77227 1.77591 1.77779 1.78594 1.79394 Alpha virt. eigenvalues -- 1.79937 1.80220 1.81874 1.82114 1.83123 Alpha virt. eigenvalues -- 1.83439 1.85199 1.85909 1.86098 1.87152 Alpha virt. eigenvalues -- 1.87785 1.89427 1.90789 1.91187 1.91335 Alpha virt. eigenvalues -- 1.91981 1.93621 1.94238 1.95006 1.95830 Alpha virt. eigenvalues -- 1.97106 1.98119 1.99014 2.00275 2.00549 Alpha virt. eigenvalues -- 2.01179 2.01609 2.02980 2.03117 2.04162 Alpha virt. eigenvalues -- 2.05252 2.06843 2.07456 2.07810 2.08047 Alpha virt. eigenvalues -- 2.09112 2.09996 2.12444 2.12757 2.13927 Alpha virt. eigenvalues -- 2.14721 2.15161 2.16272 2.17210 2.17405 Alpha virt. eigenvalues -- 2.18838 2.19444 2.20508 2.21284 2.22493 Alpha virt. eigenvalues -- 2.23584 2.24659 2.25772 2.26442 2.27543 Alpha virt. eigenvalues -- 2.28951 2.29705 2.30651 2.31601 2.33634 Alpha virt. eigenvalues -- 2.34141 2.35598 2.37267 2.38008 2.39094 Alpha virt. eigenvalues -- 2.40391 2.41471 2.42567 2.43703 2.44566 Alpha virt. eigenvalues -- 2.46084 2.47276 2.48555 2.51024 2.51620 Alpha virt. eigenvalues -- 2.52445 2.53716 2.55715 2.57213 2.59795 Alpha virt. eigenvalues -- 2.60929 2.63078 2.64279 2.65444 2.66826 Alpha virt. eigenvalues -- 2.69265 2.70185 2.73801 2.75704 2.77355 Alpha virt. eigenvalues -- 2.78849 2.79692 2.82725 2.84997 2.87947 Alpha virt. eigenvalues -- 2.88423 2.91477 2.92289 2.93205 2.95734 Alpha virt. eigenvalues -- 2.97541 2.98306 3.01629 3.02964 3.05783 Alpha virt. eigenvalues -- 3.08164 3.08982 3.10297 3.12478 3.16334 Alpha virt. eigenvalues -- 3.18998 3.20597 3.23243 3.28011 3.28949 Alpha virt. eigenvalues -- 3.31875 3.32622 3.33129 3.34284 3.35777 Alpha virt. eigenvalues -- 3.35877 3.38760 3.39780 3.41326 3.42566 Alpha virt. eigenvalues -- 3.43416 3.43867 3.44255 3.46226 3.47450 Alpha virt. eigenvalues -- 3.48563 3.48991 3.49478 3.50915 3.51767 Alpha virt. eigenvalues -- 3.53906 3.55326 3.56261 3.57542 3.58586 Alpha virt. eigenvalues -- 3.59660 3.60173 3.60677 3.62006 3.64205 Alpha virt. eigenvalues -- 3.64659 3.65271 3.66060 3.67354 3.68593 Alpha virt. eigenvalues -- 3.69056 3.69664 3.71456 3.73065 3.73253 Alpha virt. eigenvalues -- 3.74252 3.74689 3.76662 3.77846 3.78618 Alpha virt. eigenvalues -- 3.79201 3.80185 3.80738 3.82459 3.82911 Alpha virt. eigenvalues -- 3.84983 3.85553 3.86871 3.87582 3.88659 Alpha virt. eigenvalues -- 3.91231 3.91515 3.92701 3.93520 3.95110 Alpha virt. eigenvalues -- 3.96140 3.98264 3.98556 4.00822 4.00923 Alpha virt. eigenvalues -- 4.02137 4.02906 4.04533 4.05176 4.06982 Alpha virt. eigenvalues -- 4.08038 4.08871 4.09829 4.11053 4.11916 Alpha virt. eigenvalues -- 4.13149 4.14811 4.15653 4.16972 4.18456 Alpha virt. eigenvalues -- 4.19904 4.20396 4.22692 4.23889 4.24929 Alpha virt. eigenvalues -- 4.25334 4.28635 4.29774 4.30983 4.31472 Alpha virt. eigenvalues -- 4.33184 4.35718 4.36425 4.37409 4.38615 Alpha virt. eigenvalues -- 4.39834 4.40970 4.43082 4.43871 4.45254 Alpha virt. eigenvalues -- 4.46038 4.48199 4.50030 4.51026 4.51195 Alpha virt. eigenvalues -- 4.53073 4.55646 4.56280 4.57026 4.58645 Alpha virt. eigenvalues -- 4.59882 4.61709 4.62161 4.62328 4.65105 Alpha virt. eigenvalues -- 4.65822 4.67270 4.67876 4.69670 4.70248 Alpha virt. eigenvalues -- 4.73327 4.74386 4.74943 4.77152 4.79029 Alpha virt. eigenvalues -- 4.79891 4.84022 4.84510 4.85377 4.86516 Alpha virt. eigenvalues -- 4.87574 4.89137 4.90033 4.90495 4.93454 Alpha virt. eigenvalues -- 4.95111 4.97024 4.97905 5.01616 5.02216 Alpha virt. eigenvalues -- 5.03337 5.04722 5.05292 5.07034 5.08108 Alpha virt. eigenvalues -- 5.09981 5.11464 5.12014 5.12880 5.14517 Alpha virt. eigenvalues -- 5.15709 5.16915 5.17936 5.19439 5.21364 Alpha virt. eigenvalues -- 5.21950 5.23676 5.25849 5.27080 5.28779 Alpha virt. eigenvalues -- 5.30658 5.32596 5.32737 5.34320 5.36483 Alpha virt. eigenvalues -- 5.37305 5.38897 5.39549 5.41403 5.43377 Alpha virt. eigenvalues -- 5.44617 5.47826 5.49033 5.50475 5.51418 Alpha virt. eigenvalues -- 5.54547 5.58473 5.59826 5.60785 5.63157 Alpha virt. eigenvalues -- 5.64884 5.67392 5.68595 5.69059 5.75825 Alpha virt. eigenvalues -- 5.80125 5.81334 5.84923 5.87057 5.87633 Alpha virt. eigenvalues -- 5.88497 5.89408 5.91489 5.93912 5.96893 Alpha virt. eigenvalues -- 5.98057 5.99299 6.02295 6.03895 6.06660 Alpha virt. eigenvalues -- 6.11343 6.15743 6.16365 6.20325 6.23655 Alpha virt. eigenvalues -- 6.24714 6.33658 6.37903 6.40991 6.46289 Alpha virt. eigenvalues -- 6.48043 6.52000 6.57435 6.57681 6.58856 Alpha virt. eigenvalues -- 6.62110 6.62995 6.65788 6.66239 6.67344 Alpha virt. eigenvalues -- 6.69987 6.72566 6.74767 6.76415 6.78219 Alpha virt. eigenvalues -- 6.81759 6.85763 6.90883 6.94981 7.02777 Alpha virt. eigenvalues -- 7.03730 7.08222 7.12368 7.16212 7.18141 Alpha virt. eigenvalues -- 7.20855 7.24578 7.29829 7.37354 7.40505 Alpha virt. eigenvalues -- 7.52824 7.65954 7.73585 7.86975 7.93557 Alpha virt. eigenvalues -- 8.21769 8.29137 13.03568 14.57209 16.51389 Alpha virt. eigenvalues -- 17.07740 17.47456 17.57509 17.92328 18.24620 Alpha virt. eigenvalues -- 19.18639 Beta occ. eigenvalues -- -19.36292 -19.30678 -19.25562 -10.35531 -10.35509 Beta occ. eigenvalues -- -10.29758 -10.29335 -10.28385 -10.27715 -1.26255 Beta occ. eigenvalues -- -1.12614 -0.95556 -0.90516 -0.85720 -0.79625 Beta occ. eigenvalues -- -0.77950 -0.70162 -0.66775 -0.60082 -0.59589 Beta occ. eigenvalues -- -0.57032 -0.56628 -0.55033 -0.52601 -0.51842 Beta occ. eigenvalues -- -0.50070 -0.47326 -0.47066 -0.45968 -0.45102 Beta occ. eigenvalues -- -0.44655 -0.42875 -0.42186 -0.40555 -0.36472 Beta occ. eigenvalues -- -0.35108 Beta virt. eigenvalues -- -0.03489 0.02532 0.03374 0.03710 0.04373 Beta virt. eigenvalues -- 0.05074 0.05242 0.05633 0.06142 0.06663 Beta virt. eigenvalues -- 0.07252 0.07759 0.08177 0.09449 0.10140 Beta virt. eigenvalues -- 0.10686 0.10819 0.10949 0.11922 0.12006 Beta virt. eigenvalues -- 0.12428 0.12929 0.13262 0.13520 0.14108 Beta virt. eigenvalues -- 0.14288 0.14899 0.15271 0.15705 0.15982 Beta virt. eigenvalues -- 0.16478 0.16779 0.17192 0.17764 0.18695 Beta virt. eigenvalues -- 0.18808 0.19984 0.20219 0.20426 0.21353 Beta virt. eigenvalues -- 0.21659 0.22568 0.22605 0.23271 0.23345 Beta virt. eigenvalues -- 0.23738 0.24021 0.24492 0.25196 0.25624 Beta virt. eigenvalues -- 0.25754 0.26515 0.27018 0.27351 0.27684 Beta virt. eigenvalues -- 0.28659 0.28959 0.29296 0.29957 0.30203 Beta virt. eigenvalues -- 0.30912 0.31131 0.31516 0.31917 0.32488 Beta virt. eigenvalues -- 0.33316 0.33617 0.34326 0.34928 0.35165 Beta virt. eigenvalues -- 0.35726 0.35976 0.36254 0.36637 0.36864 Beta virt. eigenvalues -- 0.37626 0.37764 0.38182 0.38950 0.39118 Beta virt. eigenvalues -- 0.39233 0.40089 0.40287 0.40478 0.41304 Beta virt. eigenvalues -- 0.41557 0.41820 0.42135 0.42879 0.43485 Beta virt. eigenvalues -- 0.44022 0.44352 0.45130 0.45449 0.45913 Beta virt. eigenvalues -- 0.45998 0.46893 0.47063 0.47485 0.48248 Beta virt. eigenvalues -- 0.48675 0.49001 0.49181 0.49816 0.50596 Beta virt. eigenvalues -- 0.50696 0.51599 0.52207 0.52462 0.53028 Beta virt. eigenvalues -- 0.53627 0.54143 0.54651 0.54848 0.55750 Beta virt. eigenvalues -- 0.55860 0.56744 0.56974 0.57681 0.57812 Beta virt. eigenvalues -- 0.58380 0.58820 0.59830 0.60238 0.60450 Beta virt. eigenvalues -- 0.60831 0.61258 0.62055 0.62504 0.63118 Beta virt. eigenvalues -- 0.63750 0.64083 0.64638 0.66799 0.67452 Beta virt. eigenvalues -- 0.68178 0.68956 0.69162 0.70155 0.70933 Beta virt. eigenvalues -- 0.71549 0.72843 0.73699 0.73934 0.74337 Beta virt. eigenvalues -- 0.75046 0.75306 0.75704 0.76749 0.77372 Beta virt. eigenvalues -- 0.77526 0.78280 0.79371 0.79618 0.80468 Beta virt. eigenvalues -- 0.80733 0.81239 0.81760 0.82231 0.82958 Beta virt. eigenvalues -- 0.83354 0.84140 0.84587 0.85103 0.85800 Beta virt. eigenvalues -- 0.86495 0.86993 0.87506 0.88063 0.88814 Beta virt. eigenvalues -- 0.89135 0.89761 0.90280 0.90550 0.90835 Beta virt. eigenvalues -- 0.91778 0.92195 0.92749 0.93927 0.94585 Beta virt. eigenvalues -- 0.94812 0.95316 0.96222 0.96544 0.97111 Beta virt. eigenvalues -- 0.97326 0.98148 0.98341 0.98969 0.99435 Beta virt. eigenvalues -- 0.99827 1.00634 1.01402 1.02459 1.03056 Beta virt. eigenvalues -- 1.03637 1.04044 1.04641 1.05152 1.05173 Beta virt. eigenvalues -- 1.05914 1.07507 1.07769 1.08391 1.09284 Beta virt. eigenvalues -- 1.09791 1.10694 1.11070 1.11689 1.12042 Beta virt. eigenvalues -- 1.12376 1.13074 1.14107 1.14577 1.14810 Beta virt. eigenvalues -- 1.16057 1.17263 1.17408 1.17667 1.18343 Beta virt. eigenvalues -- 1.18960 1.19872 1.20544 1.21009 1.21822 Beta virt. eigenvalues -- 1.22341 1.23315 1.24152 1.25204 1.25683 Beta virt. eigenvalues -- 1.26499 1.27298 1.28037 1.28995 1.29175 Beta virt. eigenvalues -- 1.30003 1.31195 1.31887 1.33104 1.33231 Beta virt. eigenvalues -- 1.34083 1.35401 1.35866 1.36526 1.37255 Beta virt. eigenvalues -- 1.37793 1.38113 1.39850 1.40331 1.41370 Beta virt. eigenvalues -- 1.41523 1.42383 1.43851 1.44729 1.45027 Beta virt. eigenvalues -- 1.45133 1.45838 1.46949 1.48341 1.48847 Beta virt. eigenvalues -- 1.49335 1.50032 1.50789 1.51646 1.52064 Beta virt. eigenvalues -- 1.53006 1.53478 1.54218 1.55047 1.55845 Beta virt. eigenvalues -- 1.56126 1.56781 1.57538 1.57947 1.59183 Beta virt. eigenvalues -- 1.59524 1.59535 1.60443 1.60854 1.61542 Beta virt. eigenvalues -- 1.62208 1.63004 1.63778 1.64152 1.64800 Beta virt. eigenvalues -- 1.65600 1.66243 1.66675 1.67264 1.67330 Beta virt. eigenvalues -- 1.67920 1.68780 1.69191 1.70461 1.71126 Beta virt. eigenvalues -- 1.72116 1.73658 1.74121 1.74828 1.75398 Beta virt. eigenvalues -- 1.76018 1.77275 1.77631 1.77809 1.78644 Beta virt. eigenvalues -- 1.79448 1.80049 1.80284 1.81988 1.82180 Beta virt. eigenvalues -- 1.83170 1.83633 1.85406 1.86016 1.86140 Beta virt. eigenvalues -- 1.87250 1.87842 1.89467 1.90853 1.91236 Beta virt. eigenvalues -- 1.91416 1.92085 1.93687 1.94298 1.95046 Beta virt. eigenvalues -- 1.96223 1.97358 1.98193 1.99176 2.00355 Beta virt. eigenvalues -- 2.00618 2.01284 2.01864 2.03189 2.03219 Beta virt. eigenvalues -- 2.04467 2.05579 2.06998 2.07677 2.08000 Beta virt. eigenvalues -- 2.08276 2.09236 2.10590 2.12605 2.13045 Beta virt. eigenvalues -- 2.14105 2.15063 2.15465 2.16701 2.17379 Beta virt. eigenvalues -- 2.17737 2.19367 2.19866 2.20639 2.21675 Beta virt. eigenvalues -- 2.22959 2.23950 2.24969 2.26131 2.26721 Beta virt. eigenvalues -- 2.27962 2.29098 2.30510 2.30917 2.31696 Beta virt. eigenvalues -- 2.33798 2.34521 2.35689 2.37522 2.38289 Beta virt. eigenvalues -- 2.39507 2.40555 2.41601 2.42878 2.43879 Beta virt. eigenvalues -- 2.45067 2.46400 2.47375 2.48702 2.51166 Beta virt. eigenvalues -- 2.51923 2.52578 2.54114 2.55943 2.57466 Beta virt. eigenvalues -- 2.60055 2.61114 2.63184 2.64428 2.65635 Beta virt. eigenvalues -- 2.67279 2.69389 2.70363 2.74108 2.75941 Beta virt. eigenvalues -- 2.77603 2.79005 2.79843 2.83002 2.85190 Beta virt. eigenvalues -- 2.88021 2.88715 2.91865 2.92641 2.93238 Beta virt. eigenvalues -- 2.96051 2.98196 2.98521 3.01847 3.03055 Beta virt. eigenvalues -- 3.05819 3.08239 3.09098 3.10462 3.12894 Beta virt. eigenvalues -- 3.16512 3.19291 3.21399 3.23545 3.28057 Beta virt. eigenvalues -- 3.29423 3.31953 3.32725 3.33242 3.34366 Beta virt. eigenvalues -- 3.35946 3.36042 3.38853 3.39904 3.41530 Beta virt. eigenvalues -- 3.42636 3.43506 3.43917 3.44551 3.46279 Beta virt. eigenvalues -- 3.47530 3.48620 3.49072 3.49525 3.50968 Beta virt. eigenvalues -- 3.51782 3.53936 3.55344 3.56362 3.57555 Beta virt. eigenvalues -- 3.58633 3.59700 3.60226 3.60710 3.62039 Beta virt. eigenvalues -- 3.64280 3.64675 3.65310 3.66126 3.67385 Beta virt. eigenvalues -- 3.68613 3.69071 3.69732 3.71467 3.73099 Beta virt. eigenvalues -- 3.73277 3.74281 3.74715 3.76727 3.77948 Beta virt. eigenvalues -- 3.78658 3.79246 3.80205 3.80826 3.82513 Beta virt. eigenvalues -- 3.82938 3.85036 3.85627 3.86890 3.87665 Beta virt. eigenvalues -- 3.88708 3.91281 3.91597 3.92725 3.93577 Beta virt. eigenvalues -- 3.95169 3.96170 3.98353 3.98587 4.00904 Beta virt. eigenvalues -- 4.01038 4.02215 4.03121 4.04566 4.05250 Beta virt. eigenvalues -- 4.07028 4.08214 4.08907 4.09909 4.11228 Beta virt. eigenvalues -- 4.12075 4.13216 4.14890 4.15753 4.17371 Beta virt. eigenvalues -- 4.18546 4.20202 4.20552 4.22769 4.23983 Beta virt. eigenvalues -- 4.24997 4.25424 4.28721 4.30000 4.31243 Beta virt. eigenvalues -- 4.31755 4.33291 4.36046 4.36757 4.37523 Beta virt. eigenvalues -- 4.38738 4.40181 4.41678 4.43144 4.44531 Beta virt. eigenvalues -- 4.45672 4.46338 4.48724 4.50106 4.51104 Beta virt. eigenvalues -- 4.51298 4.53235 4.56067 4.56306 4.57195 Beta virt. eigenvalues -- 4.58929 4.59913 4.61900 4.62310 4.62710 Beta virt. eigenvalues -- 4.65220 4.66189 4.67327 4.68035 4.69746 Beta virt. eigenvalues -- 4.70511 4.73451 4.74514 4.75045 4.77956 Beta virt. eigenvalues -- 4.79115 4.79929 4.84043 4.84598 4.85640 Beta virt. eigenvalues -- 4.86530 4.87602 4.89233 4.90229 4.90722 Beta virt. eigenvalues -- 4.93500 4.95190 4.97075 4.97959 5.01685 Beta virt. eigenvalues -- 5.02269 5.03380 5.04767 5.05345 5.07055 Beta virt. eigenvalues -- 5.08174 5.10032 5.11541 5.12049 5.12999 Beta virt. eigenvalues -- 5.14542 5.15737 5.16963 5.17977 5.19448 Beta virt. eigenvalues -- 5.21431 5.22000 5.23756 5.25867 5.27098 Beta virt. eigenvalues -- 5.28811 5.30683 5.32649 5.32784 5.34341 Beta virt. eigenvalues -- 5.36498 5.37357 5.38950 5.39578 5.41443 Beta virt. eigenvalues -- 5.43426 5.44650 5.47838 5.49077 5.50539 Beta virt. eigenvalues -- 5.51473 5.54607 5.58501 5.59995 5.60890 Beta virt. eigenvalues -- 5.63268 5.64908 5.67480 5.68834 5.69250 Beta virt. eigenvalues -- 5.75890 5.80450 5.81728 5.85004 5.87213 Beta virt. eigenvalues -- 5.88205 5.88741 5.89505 5.93255 5.93954 Beta virt. eigenvalues -- 5.97190 5.98273 5.99328 6.02926 6.04215 Beta virt. eigenvalues -- 6.06790 6.11608 6.16133 6.17379 6.23316 Beta virt. eigenvalues -- 6.25524 6.28700 6.35237 6.38037 6.42898 Beta virt. eigenvalues -- 6.47926 6.49201 6.52821 6.57592 6.59036 Beta virt. eigenvalues -- 6.59593 6.62704 6.63241 6.67019 6.67455 Beta virt. eigenvalues -- 6.67970 6.70042 6.72679 6.77747 6.80840 Beta virt. eigenvalues -- 6.81804 6.82645 6.87254 6.94606 6.97735 Beta virt. eigenvalues -- 7.02903 7.03784 7.12420 7.14226 7.16308 Beta virt. eigenvalues -- 7.19192 7.22055 7.26244 7.31336 7.37440 Beta virt. eigenvalues -- 7.43612 7.52841 7.65958 7.74615 7.88253 Beta virt. eigenvalues -- 7.93569 8.22769 8.29145 13.06529 14.58601 Beta virt. eigenvalues -- 16.51389 17.07741 17.47458 17.57511 17.92332 Beta virt. eigenvalues -- 18.24626 19.18642 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.395807 0.455669 0.024901 -0.019802 -0.069177 -0.011584 2 C 0.455669 6.867209 0.459303 0.416235 -0.279507 -0.034362 3 H 0.024901 0.459303 0.353781 -0.005051 -0.037609 -0.028076 4 H -0.019802 0.416235 -0.005051 0.398790 0.008154 0.001073 5 C -0.069177 -0.279507 -0.037609 0.008154 5.683616 -0.153150 6 C -0.011584 -0.034362 -0.028076 0.001073 -0.153150 6.150608 7 H -0.006640 -0.037194 -0.018149 0.000483 -0.007544 0.347822 8 H -0.044102 -0.122101 -0.006342 -0.001879 -0.083661 0.357085 9 C 0.006653 -0.000908 0.004917 0.000221 0.094159 -0.006728 10 H 0.004161 0.013273 0.000709 -0.000057 0.017937 -0.006998 11 H 0.000984 0.006017 0.002724 -0.000542 0.018361 -0.086104 12 C -0.000457 -0.016945 -0.000110 -0.000018 -0.102090 0.066577 13 H -0.000299 -0.000488 -0.000015 0.000000 -0.002561 0.018508 14 H -0.000047 -0.001275 -0.000348 0.000130 -0.014034 -0.001443 15 C -0.002343 -0.119190 -0.010321 -0.038632 -0.567067 -0.066641 16 H -0.006087 -0.038279 -0.004465 0.001984 -0.072245 -0.009316 17 H -0.001581 0.012016 0.001898 -0.002776 -0.049959 -0.040970 18 H 0.003185 -0.034230 -0.004353 -0.013304 -0.079471 0.016541 19 O -0.002575 -0.012082 -0.004290 -0.012569 -0.546033 0.126507 20 H 0.010687 0.007917 -0.002126 0.006324 0.020546 0.025802 21 O 0.000525 0.000330 -0.000296 -0.000024 0.009564 -0.030317 22 O 0.000122 0.001292 0.000278 0.000040 -0.007493 0.011161 7 8 9 10 11 12 1 H -0.006640 -0.044102 0.006653 0.004161 0.000984 -0.000457 2 C -0.037194 -0.122101 -0.000908 0.013273 0.006017 -0.016945 3 H -0.018149 -0.006342 0.004917 0.000709 0.002724 -0.000110 4 H 0.000483 -0.001879 0.000221 -0.000057 -0.000542 -0.000018 5 C -0.007544 -0.083661 0.094159 0.017937 0.018361 -0.102090 6 C 0.347822 0.357085 -0.006728 -0.006998 -0.086104 0.066577 7 H 0.612945 -0.051394 -0.064737 0.033950 -0.065801 -0.045242 8 H -0.051394 0.660016 -0.125476 -0.072293 0.013141 0.036313 9 C -0.064737 -0.125476 5.985018 0.456367 0.416481 -0.254374 10 H 0.033950 -0.072293 0.456367 0.635420 -0.128449 -0.179333 11 H -0.065801 0.013141 0.416481 -0.128449 0.633769 0.021506 12 C -0.045242 0.036313 -0.254374 -0.179333 0.021506 6.169654 13 H 0.001526 0.008488 -0.039741 0.001557 -0.040136 0.366009 14 H -0.011507 0.003283 -0.071193 -0.026707 0.004840 0.398328 15 C 0.007057 0.050151 -0.039033 -0.006802 -0.032307 0.003749 16 H 0.005150 0.010496 -0.002677 -0.004365 -0.005677 0.004741 17 H -0.006098 0.007912 -0.012887 -0.021079 0.004916 0.005740 18 H 0.003387 -0.000560 0.001834 0.003768 0.000751 -0.001069 19 O 0.004913 0.038967 0.001921 -0.038673 0.011859 0.014692 20 H -0.003668 -0.006370 0.002024 0.001641 0.000259 0.000807 21 O -0.026737 -0.013117 0.094961 0.002237 0.018651 -0.106406 22 O 0.009555 -0.007849 -0.021986 0.020158 -0.029998 -0.045259 13 14 15 16 17 18 1 H -0.000299 -0.000047 -0.002343 -0.006087 -0.001581 0.003185 2 C -0.000488 -0.001275 -0.119190 -0.038279 0.012016 -0.034230 3 H -0.000015 -0.000348 -0.010321 -0.004465 0.001898 -0.004353 4 H 0.000000 0.000130 -0.038632 0.001984 -0.002776 -0.013304 5 C -0.002561 -0.014034 -0.567067 -0.072245 -0.049959 -0.079471 6 C 0.018508 -0.001443 -0.066641 -0.009316 -0.040970 0.016541 7 H 0.001526 -0.011507 0.007057 0.005150 -0.006098 0.003387 8 H 0.008488 0.003283 0.050151 0.010496 0.007912 -0.000560 9 C -0.039741 -0.071193 -0.039033 -0.002677 -0.012887 0.001834 10 H 0.001557 -0.026707 -0.006802 -0.004365 -0.021079 0.003768 11 H -0.040136 0.004840 -0.032307 -0.005677 0.004916 0.000751 12 C 0.366009 0.398328 0.003749 0.004741 0.005740 -0.001069 13 H 0.459547 -0.048857 0.002331 0.000593 0.000607 -0.000100 14 H -0.048857 0.447008 0.003632 0.000370 0.001612 -0.000159 15 C 0.002331 0.003632 6.846360 0.431508 0.380290 0.508315 16 H 0.000593 0.000370 0.431508 0.368443 0.007698 -0.000149 17 H 0.000607 0.001612 0.380290 0.007698 0.431065 -0.035834 18 H -0.000100 -0.000159 0.508315 -0.000149 -0.035834 0.421499 19 O 0.002280 0.001703 0.044422 0.006723 0.047905 -0.014665 20 H 0.000078 -0.000377 -0.024916 -0.000281 -0.008114 0.003440 21 O -0.083635 0.083374 -0.002061 -0.000872 -0.001513 0.000375 22 O 0.027717 -0.001044 -0.000004 -0.000287 -0.000467 0.000032 19 20 21 22 1 H -0.002575 0.010687 0.000525 0.000122 2 C -0.012082 0.007917 0.000330 0.001292 3 H -0.004290 -0.002126 -0.000296 0.000278 4 H -0.012569 0.006324 -0.000024 0.000040 5 C -0.546033 0.020546 0.009564 -0.007493 6 C 0.126507 0.025802 -0.030317 0.011161 7 H 0.004913 -0.003668 -0.026737 0.009555 8 H 0.038967 -0.006370 -0.013117 -0.007849 9 C 0.001921 0.002024 0.094961 -0.021986 10 H -0.038673 0.001641 0.002237 0.020158 11 H 0.011859 0.000259 0.018651 -0.029998 12 C 0.014692 0.000807 -0.106406 -0.045259 13 H 0.002280 0.000078 -0.083635 0.027717 14 H 0.001703 -0.000377 0.083374 -0.001044 15 C 0.044422 -0.024916 -0.002061 -0.000004 16 H 0.006723 -0.000281 -0.000872 -0.000287 17 H 0.047905 -0.008114 -0.001513 -0.000467 18 H -0.014665 0.003440 0.000375 0.000032 19 O 9.071833 0.121528 -0.002309 -0.000580 20 H 0.121528 0.710077 0.000082 -0.000101 21 O -0.002309 0.000082 8.493729 -0.241273 22 O -0.000580 -0.000101 -0.241273 8.622907 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.001150 0.001455 0.000358 0.000140 0.002650 -0.001878 2 C 0.001455 0.003491 0.000731 -0.000169 -0.003200 0.000611 3 H 0.000358 0.000731 0.000130 -0.000143 -0.000496 -0.000166 4 H 0.000140 -0.000169 -0.000143 -0.000071 -0.001313 0.001527 5 C 0.002650 -0.003200 -0.000496 -0.001313 0.008472 -0.006141 6 C -0.001878 0.000611 -0.000166 0.001527 -0.006141 0.013411 7 H 0.000958 0.000474 0.000481 -0.000092 -0.000940 0.001826 8 H -0.001879 -0.003732 -0.000541 0.000104 0.001836 -0.005379 9 C -0.000364 -0.000478 -0.000324 0.000209 0.006725 -0.008169 10 H 0.000403 0.003656 0.000243 0.000174 -0.008765 -0.000141 11 H -0.000165 -0.001372 -0.000303 0.000045 0.004324 0.001400 12 C -0.000199 -0.000854 -0.000043 -0.000045 -0.001636 0.007620 13 H -0.000001 -0.000018 0.000038 -0.000016 -0.000480 -0.003595 14 H -0.000013 -0.000091 0.000078 -0.000041 -0.000469 -0.000939 15 C 0.000676 0.001410 0.000198 -0.000773 -0.002794 0.000571 16 H 0.000279 -0.000445 0.000139 -0.000286 -0.000036 0.000298 17 H 0.000096 -0.001234 -0.000007 -0.000246 0.001639 0.001301 18 H -0.000512 0.000366 -0.000161 0.000697 -0.000738 -0.001947 19 O -0.000506 -0.000587 -0.000031 0.000197 -0.000868 0.000257 20 H -0.000219 -0.000229 -0.000046 0.000039 0.001180 -0.000602 21 O -0.000079 -0.000815 -0.000245 0.000005 0.003463 -0.005975 22 O -0.000009 0.000772 0.000062 0.000051 -0.001621 0.011501 7 8 9 10 11 12 1 H 0.000958 -0.001879 -0.000364 0.000403 -0.000165 -0.000199 2 C 0.000474 -0.003732 -0.000478 0.003656 -0.001372 -0.000854 3 H 0.000481 -0.000541 -0.000324 0.000243 -0.000303 -0.000043 4 H -0.000092 0.000104 0.000209 0.000174 0.000045 -0.000045 5 C -0.000940 0.001836 0.006725 -0.008765 0.004324 -0.001636 6 C 0.001826 -0.005379 -0.008169 -0.000141 0.001400 0.007620 7 H -0.001642 -0.006781 0.002558 0.006361 -0.003326 0.003707 8 H -0.006781 0.019452 -0.001297 -0.016011 0.005541 0.003192 9 C 0.002558 -0.001297 0.058122 -0.027898 -0.000111 -0.019780 10 H 0.006361 -0.016011 -0.027898 0.115349 -0.039785 -0.020631 11 H -0.003326 0.005541 -0.000111 -0.039785 0.020166 0.001269 12 C 0.003707 0.003192 -0.019780 -0.020631 0.001269 -0.016437 13 H -0.000462 -0.000439 0.001487 -0.005929 0.005802 0.015605 14 H 0.002375 -0.001074 0.001616 -0.001117 -0.000674 0.009070 15 C -0.000541 0.000594 0.000490 -0.000211 0.000664 0.000416 16 H 0.000376 -0.000236 0.001181 0.000207 0.000172 0.000062 17 H -0.001235 0.000876 0.002390 -0.006571 0.004861 -0.000202 18 H 0.000213 0.000167 -0.000712 -0.000142 -0.000577 0.000263 19 O -0.000543 0.001687 0.001390 -0.002318 0.000747 0.000334 20 H -0.000072 0.000272 -0.000192 -0.000352 0.000048 0.000058 21 O -0.006169 0.005886 0.005593 -0.007155 0.007330 -0.003448 22 O 0.002001 -0.001162 -0.005392 0.004548 -0.008750 0.007862 13 14 15 16 17 18 1 H -0.000001 -0.000013 0.000676 0.000279 0.000096 -0.000512 2 C -0.000018 -0.000091 0.001410 -0.000445 -0.001234 0.000366 3 H 0.000038 0.000078 0.000198 0.000139 -0.000007 -0.000161 4 H -0.000016 -0.000041 -0.000773 -0.000286 -0.000246 0.000697 5 C -0.000480 -0.000469 -0.002794 -0.000036 0.001639 -0.000738 6 C -0.003595 -0.000939 0.000571 0.000298 0.001301 -0.001947 7 H -0.000462 0.002375 -0.000541 0.000376 -0.001235 0.000213 8 H -0.000439 -0.001074 0.000594 -0.000236 0.000876 0.000167 9 C 0.001487 0.001616 0.000490 0.001181 0.002390 -0.000712 10 H -0.005929 -0.001117 -0.000211 0.000207 -0.006571 -0.000142 11 H 0.005802 -0.000674 0.000664 0.000172 0.004861 -0.000577 12 C 0.015605 0.009070 0.000416 0.000062 -0.000202 0.000263 13 H -0.002612 -0.000371 -0.000054 -0.000064 -0.000219 0.000052 14 H -0.000371 -0.003062 -0.000272 -0.000058 -0.000234 0.000059 15 C -0.000054 -0.000272 0.000992 -0.000269 -0.004071 0.003552 16 H -0.000064 -0.000058 -0.000269 -0.001292 -0.002530 0.002461 17 H -0.000219 -0.000234 -0.004071 -0.002530 0.002983 0.002799 18 H 0.000052 0.000059 0.003552 0.002461 0.002799 -0.006177 19 O -0.000112 -0.000064 -0.000351 -0.000247 -0.000394 0.000578 20 H 0.000017 0.000078 0.000106 0.000066 0.000252 -0.000248 21 O -0.006534 -0.002487 0.000969 0.000292 0.000585 -0.000042 22 O -0.002851 0.001570 -0.000629 0.000044 -0.000234 -0.000136 19 20 21 22 1 H -0.000506 -0.000219 -0.000079 -0.000009 2 C -0.000587 -0.000229 -0.000815 0.000772 3 H -0.000031 -0.000046 -0.000245 0.000062 4 H 0.000197 0.000039 0.000005 0.000051 5 C -0.000868 0.001180 0.003463 -0.001621 6 C 0.000257 -0.000602 -0.005975 0.011501 7 H -0.000543 -0.000072 -0.006169 0.002001 8 H 0.001687 0.000272 0.005886 -0.001162 9 C 0.001390 -0.000192 0.005593 -0.005392 10 H -0.002318 -0.000352 -0.007155 0.004548 11 H 0.000747 0.000048 0.007330 -0.008750 12 C 0.000334 0.000058 -0.003448 0.007862 13 H -0.000112 0.000017 -0.006534 -0.002851 14 H -0.000064 0.000078 -0.002487 0.001570 15 C -0.000351 0.000106 0.000969 -0.000629 16 H -0.000247 0.000066 0.000292 0.000044 17 H -0.000394 0.000252 0.000585 -0.000234 18 H 0.000578 -0.000248 -0.000042 -0.000136 19 O 0.000766 -0.000062 0.000299 -0.000012 20 H -0.000062 -0.000041 0.000015 -0.000027 21 O 0.000299 0.000015 0.442971 -0.151314 22 O -0.000012 -0.000027 -0.151314 0.855069 Mulliken charges and spin densities: 1 2 1 H 0.261998 0.000042 2 C -1.542701 -0.000255 3 H 0.273038 -0.000047 4 H 0.261219 -0.000004 5 C 2.219263 0.000792 6 C -0.645996 0.005391 7 H 0.317923 -0.000470 8 H 0.349294 0.001079 9 C -0.424814 0.017044 10 H 0.293579 -0.006084 11 H 0.234755 -0.002694 12 C -0.336814 -0.013816 13 H 0.326594 -0.000756 14 H 0.232714 0.003883 15 C -1.368499 0.000673 16 H 0.306992 0.000114 17 H 0.279619 0.000606 18 H 0.220767 -0.000185 19 O -0.861480 0.000159 20 H 0.134740 0.000040 21 O -0.195268 0.283146 22 O -0.336922 0.711343 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.746447 -0.000264 5 C 2.219263 0.000792 6 C 0.021222 0.005999 9 C 0.103520 0.008266 12 C 0.222494 -0.010689 15 C -0.561122 0.001208 19 O -0.726740 0.000198 21 O -0.195268 0.283146 22 O -0.336922 0.711343 Electronic spatial extent (au): = 1732.3061 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5898 Y= 1.7860 Z= 1.0453 Tot= 2.6096 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6451 YY= -53.7108 ZZ= -56.9881 XY= 7.0437 XZ= -4.8065 YZ= 2.4390 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1971 YY= 4.7372 ZZ= 1.4599 XY= 7.0437 XZ= -4.8065 YZ= 2.4390 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.0049 YYY= 9.4311 ZZZ= -0.9159 XYY= 0.3078 XXY= 17.8186 XXZ= 4.0531 XZZ= 5.9117 YZZ= 0.5277 YYZ= 4.7288 XYZ= -6.1510 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1680.7411 YYYY= -292.1707 ZZZZ= -281.7274 XXXY= 41.2040 XXXZ= -19.4647 YYYX= -27.7599 YYYZ= 2.7197 ZZZX= 5.6862 ZZZY= 0.9262 XXYY= -314.0675 XXZZ= -322.7923 YYZZ= -96.8442 XXYZ= 13.2558 YYXZ= -6.3414 ZZXY= -2.3948 N-N= 4.831205139486D+02 E-N=-2.046227346678D+03 KE= 4.590221474267D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.00169 -0.00060 -0.00056 2 C(13) -0.00002 -0.02374 -0.00847 -0.00792 3 H(1) 0.00000 0.00565 0.00201 0.00188 4 H(1) 0.00000 0.00563 0.00201 0.00188 5 C(13) 0.00002 0.02334 0.00833 0.00778 6 C(13) -0.00022 -0.24748 -0.08831 -0.08255 7 H(1) 0.00006 0.26148 0.09330 0.08722 8 H(1) 0.00004 0.16947 0.06047 0.05653 9 C(13) 0.00531 5.96552 2.12865 1.98988 10 H(1) -0.00034 -1.53106 -0.54632 -0.51071 11 H(1) -0.00016 -0.69830 -0.24917 -0.23293 12 C(13) -0.01042 -11.71125 -4.17887 -3.90645 13 H(1) 0.00319 14.24141 5.08169 4.75042 14 H(1) 0.00016 0.73221 0.26127 0.24424 15 C(13) 0.00004 0.04718 0.01684 0.01574 16 H(1) 0.00000 0.01251 0.00446 0.00417 17 H(1) 0.00001 0.04569 0.01630 0.01524 18 H(1) 0.00000 0.00348 0.00124 0.00116 19 O(17) 0.00003 -0.01911 -0.00682 -0.00637 20 H(1) 0.00000 -0.00394 -0.00141 -0.00131 21 O(17) 0.04076 -24.70955 -8.81698 -8.24222 22 O(17) 0.03840 -23.27974 -8.30679 -7.76529 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001116 -0.000638 -0.000479 2 Atom 0.001453 -0.000773 -0.000680 3 Atom 0.001417 -0.000778 -0.000639 4 Atom 0.000942 -0.000482 -0.000460 5 Atom 0.002587 -0.001273 -0.001314 6 Atom 0.006550 -0.002957 -0.003593 7 Atom 0.008499 -0.004585 -0.003914 8 Atom 0.003427 -0.001514 -0.001913 9 Atom 0.013152 -0.008779 -0.004374 10 Atom 0.001158 0.000704 -0.001862 11 Atom 0.006338 -0.005085 -0.001253 12 Atom -0.002464 0.008097 -0.005634 13 Atom -0.009542 0.011977 -0.002435 14 Atom -0.003631 0.011940 -0.008309 15 Atom 0.002041 -0.001079 -0.000963 16 Atom 0.002293 -0.001015 -0.001279 17 Atom 0.001867 -0.001285 -0.000582 18 Atom 0.001170 -0.000626 -0.000544 19 Atom 0.001661 -0.000722 -0.000940 20 Atom 0.001051 -0.000341 -0.000710 21 Atom 1.015104 -0.197065 -0.818039 22 Atom 1.945823 -0.442375 -1.503448 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000293 -0.000614 0.000109 2 Atom -0.000080 -0.000457 0.000030 3 Atom 0.000327 -0.000666 -0.000086 4 Atom -0.000021 -0.000172 0.000008 5 Atom -0.000495 0.000024 -0.000001 6 Atom -0.002345 -0.000540 0.000248 7 Atom 0.001107 -0.003490 -0.000035 8 Atom -0.002777 -0.001998 0.000918 9 Atom 0.002727 0.018373 0.004512 10 Atom -0.003726 0.002894 -0.002246 11 Atom -0.004953 0.008256 -0.001035 12 Atom -0.011550 0.005849 -0.004362 13 Atom -0.004416 0.002086 -0.010436 14 Atom -0.008064 -0.001325 0.001700 15 Atom 0.000348 0.000722 -0.000005 16 Atom 0.001070 0.000666 0.000228 17 Atom 0.000075 0.001519 0.000070 18 Atom 0.000174 0.000440 0.000047 19 Atom -0.000778 0.000290 -0.000056 20 Atom -0.000821 -0.000011 0.000023 21 Atom 1.021173 -0.099000 -0.104634 22 Atom 1.941574 -0.175313 -0.116320 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0007 -0.371 -0.132 -0.124 0.1371 -0.6733 0.7266 1 H(1) Bbb -0.0007 -0.362 -0.129 -0.121 0.3264 0.7233 0.6086 Bcc 0.0014 0.733 0.262 0.245 0.9353 -0.1537 -0.3188 Baa -0.0008 -0.106 -0.038 -0.035 -0.1115 0.7295 -0.6749 2 C(13) Bbb -0.0008 -0.102 -0.036 -0.034 0.1714 0.6831 0.7100 Bcc 0.0016 0.208 0.074 0.069 0.9789 -0.0365 -0.2012 Baa -0.0008 -0.450 -0.160 -0.150 0.3102 -0.5172 0.7977 3 H(1) Bbb -0.0008 -0.437 -0.156 -0.146 0.0355 0.8448 0.5339 Bcc 0.0017 0.886 0.316 0.296 0.9500 0.1373 -0.2804 Baa -0.0005 -0.260 -0.093 -0.087 -0.0686 0.7468 -0.6615 4 H(1) Bbb -0.0005 -0.254 -0.091 -0.085 0.1001 0.6649 0.7402 Bcc 0.0010 0.514 0.183 0.171 0.9926 -0.0154 -0.1203 Baa -0.0013 -0.179 -0.064 -0.060 0.1251 0.9866 -0.1050 5 C(13) Bbb -0.0013 -0.176 -0.063 -0.059 0.0072 0.1049 0.9945 Bcc 0.0026 0.356 0.127 0.119 0.9921 -0.1252 0.0060 Baa -0.0037 -0.496 -0.177 -0.165 -0.0737 -0.5183 0.8520 6 C(13) Bbb -0.0034 -0.460 -0.164 -0.154 0.2218 0.8244 0.5207 Bcc 0.0071 0.957 0.341 0.319 0.9723 -0.2274 -0.0542 Baa -0.0050 -2.671 -0.953 -0.891 0.2474 -0.5860 0.7716 7 H(1) Bbb -0.0045 -2.395 -0.855 -0.799 0.0883 0.8067 0.5843 Bcc 0.0095 5.066 1.808 1.690 0.9649 0.0765 -0.2513 Baa -0.0028 -1.474 -0.526 -0.492 0.3812 0.9194 -0.0971 8 H(1) Bbb -0.0026 -1.375 -0.491 -0.459 0.3048 -0.0258 0.9521 Bcc 0.0053 2.849 1.017 0.950 0.8728 -0.3925 -0.2901 Baa -0.0167 -2.244 -0.801 -0.748 -0.4789 -0.3036 0.8237 9 C(13) Bbb -0.0087 -1.165 -0.416 -0.388 -0.2755 0.9429 0.1873 Bcc 0.0254 3.408 1.216 1.137 0.8335 0.1372 0.5352 Baa -0.0036 -1.929 -0.688 -0.644 -0.5226 -0.0075 0.8525 10 H(1) Bbb -0.0027 -1.430 -0.510 -0.477 0.5204 0.7892 0.3260 Bcc 0.0063 3.360 1.199 1.121 0.6753 -0.6140 0.4086 Baa -0.0082 -4.369 -1.559 -1.457 0.5272 0.6655 -0.5284 11 H(1) Bbb -0.0047 -2.506 -0.894 -0.836 -0.1980 0.7009 0.6852 Bcc 0.0129 6.875 2.453 2.293 0.8263 -0.2566 0.5013 Baa -0.0115 -1.540 -0.550 -0.514 0.7795 0.3432 -0.5240 12 C(13) Bbb -0.0061 -0.815 -0.291 -0.272 0.3169 0.5054 0.8025 Bcc 0.0176 2.355 0.840 0.786 -0.5402 0.7917 -0.2853 Baa -0.0104 -5.556 -1.983 -1.853 0.9818 0.1896 -0.0088 13 H(1) Bbb -0.0079 -4.212 -1.503 -1.405 -0.0789 0.4497 0.8897 Bcc 0.0183 9.769 3.486 3.258 -0.1726 0.8728 -0.4565 Baa -0.0087 -4.631 -1.652 -1.545 0.3287 0.0508 0.9431 14 H(1) Bbb -0.0069 -3.664 -1.307 -1.222 0.8596 0.3976 -0.3210 Bcc 0.0155 8.294 2.960 2.767 -0.3913 0.9162 0.0870 Baa -0.0012 -0.161 -0.058 -0.054 -0.2289 0.6719 0.7044 15 C(13) Bbb -0.0010 -0.139 -0.050 -0.046 0.0755 0.7337 -0.6753 Bcc 0.0022 0.301 0.107 0.100 0.9705 0.1014 0.2187 Baa -0.0014 -0.754 -0.269 -0.251 -0.0591 -0.3717 0.9265 16 H(1) Bbb -0.0013 -0.704 -0.251 -0.235 -0.3238 0.8851 0.3344 Bcc 0.0027 1.458 0.520 0.486 0.9443 0.2802 0.1727 Baa -0.0013 -0.710 -0.253 -0.237 -0.3374 -0.5828 0.7392 17 H(1) Bbb -0.0013 -0.675 -0.241 -0.225 -0.2702 0.8122 0.5170 Bcc 0.0026 1.385 0.494 0.462 0.9018 0.0252 0.4315 Baa -0.0007 -0.348 -0.124 -0.116 -0.1742 -0.4234 0.8890 18 H(1) Bbb -0.0006 -0.342 -0.122 -0.114 -0.1823 0.9011 0.3935 Bcc 0.0013 0.690 0.246 0.230 0.9677 0.0935 0.2341 Baa -0.0010 0.072 0.026 0.024 -0.2485 -0.5509 0.7967 19 O(17) Bbb -0.0009 0.067 0.024 0.022 0.1690 0.7853 0.5957 Bcc 0.0019 -0.139 -0.050 -0.046 0.9538 -0.2827 0.1021 Baa -0.0007 -0.391 -0.140 -0.131 0.3395 0.7454 -0.5737 20 H(1) Bbb -0.0007 -0.372 -0.133 -0.124 0.2482 0.5173 0.8190 Bcc 0.0014 0.764 0.273 0.255 0.9073 -0.4204 -0.0094 Baa -0.8503 61.527 21.954 20.523 -0.2070 0.4618 0.8625 21 O(17) Bbb -0.7541 54.563 19.469 18.200 -0.4530 0.7361 -0.5028 Bcc 1.6044 -116.090 -41.424 -38.723 0.8671 0.4948 -0.0568 Baa -1.5379 111.285 39.709 37.121 -0.3886 0.7460 0.5408 22 O(17) Bbb -1.5028 108.745 38.803 36.273 0.2981 -0.4536 0.8399 Bcc 3.0408 -220.029 -78.512 -73.394 0.8719 0.4875 -0.0461 --------------------------------------------------------------------------------- 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 -0.000297278 0.001814610 -0.002610490 2 6 -0.001141909 -0.000294905 -0.001063867 3 1 0.000468507 -0.002651065 -0.001678909 4 1 -0.003136939 -0.000361943 0.000387680 5 6 0.001253644 -0.004072826 -0.002056235 6 6 0.000242364 -0.000171483 -0.000897601 7 1 0.001097213 -0.002316179 -0.001622802 8 1 0.000190010 0.002010213 -0.002472998 9 6 0.000019214 -0.000098291 0.000930524 10 1 -0.001158131 0.002488751 0.001753191 11 1 0.000663034 -0.001909046 0.002262390 12 6 -0.001606683 0.005889066 0.002447480 13 1 0.002322278 0.000886457 0.002013500 14 1 0.000350845 0.002176333 -0.002296353 15 6 -0.000392150 -0.001057806 0.001594688 16 1 0.000944968 -0.002916536 -0.000428709 17 1 0.001140075 0.000441726 0.002683024 18 1 -0.002825341 -0.000648204 0.001120144 19 8 -0.001693129 0.001612845 0.009164098 20 1 -0.001671634 0.006507772 -0.005651412 21 8 -0.002659541 0.007554249 -0.015815892 22 8 0.007890584 -0.014883740 0.012238548 ------------------------------------------------------------------- Cartesian Forces: Max 0.015815892 RMS 0.004093643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020770505 RMS 0.003126521 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 0.00295 0.00314 0.00349 0.00480 Eigenvalues --- 0.00805 0.01094 0.03246 0.03479 0.04282 Eigenvalues --- 0.04717 0.04826 0.04906 0.05366 0.05486 Eigenvalues --- 0.05526 0.05541 0.05654 0.05933 0.06493 Eigenvalues --- 0.08516 0.08665 0.11782 0.12319 0.12453 Eigenvalues --- 0.13839 0.15931 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16646 Eigenvalues --- 0.21940 0.21944 0.22068 0.25000 0.27904 Eigenvalues --- 0.28912 0.29039 0.29285 0.30213 0.33601 Eigenvalues --- 0.33949 0.34035 0.34053 0.34222 0.34234 Eigenvalues --- 0.34264 0.34283 0.34318 0.34361 0.34459 Eigenvalues --- 0.34466 0.36095 0.38882 0.53975 0.60993 RFO step: Lambda=-2.70579995D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03132928 RMS(Int)= 0.00017233 Iteration 2 RMS(Cart)= 0.00022035 RMS(Int)= 0.00000890 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000890 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07416 -0.00313 0.00000 -0.00914 -0.00914 2.06503 R2 2.06956 -0.00311 0.00000 -0.00901 -0.00901 2.06055 R3 2.06796 -0.00313 0.00000 -0.00905 -0.00905 2.05891 R4 2.90186 -0.00660 0.00000 -0.02263 -0.02263 2.87923 R5 2.92349 -0.00759 0.00000 -0.02693 -0.02693 2.89656 R6 2.89412 -0.00655 0.00000 -0.02215 -0.02215 2.87197 R7 2.73102 -0.00946 0.00000 -0.02416 -0.02416 2.70686 R8 2.07240 -0.00301 0.00000 -0.00876 -0.00876 2.06364 R9 2.08009 -0.00317 0.00000 -0.00937 -0.00937 2.07072 R10 2.89921 -0.00685 0.00000 -0.02338 -0.02338 2.87584 R11 2.07271 -0.00325 0.00000 -0.00949 -0.00949 2.06322 R12 2.06938 -0.00300 0.00000 -0.00869 -0.00869 2.06069 R13 2.87540 -0.00658 0.00000 -0.02158 -0.02158 2.85382 R14 2.06562 -0.00316 0.00000 -0.00911 -0.00911 2.05651 R15 2.06855 -0.00313 0.00000 -0.00907 -0.00907 2.05948 R16 2.77234 -0.00960 0.00000 -0.02640 -0.02640 2.74594 R17 2.06887 -0.00304 0.00000 -0.00880 -0.00880 2.06007 R18 2.06551 -0.00289 0.00000 -0.00831 -0.00831 2.05720 R19 2.06725 -0.00308 0.00000 -0.00888 -0.00888 2.05837 R20 1.82754 -0.00871 0.00000 -0.01607 -0.01607 1.81148 R21 2.50163 -0.02077 0.00000 -0.03390 -0.03390 2.46772 A1 1.87716 0.00067 0.00000 0.00399 0.00399 1.88114 A2 1.89070 0.00064 0.00000 0.00423 0.00423 1.89493 A3 1.93722 -0.00066 0.00000 -0.00398 -0.00399 1.93323 A4 1.89327 0.00059 0.00000 0.00347 0.00346 1.89673 A5 1.93972 -0.00065 0.00000 -0.00414 -0.00415 1.93558 A6 1.92412 -0.00051 0.00000 -0.00305 -0.00305 1.92106 A7 1.91502 -0.00002 0.00000 -0.00259 -0.00260 1.91242 A8 1.92813 0.00027 0.00000 0.00085 0.00082 1.92895 A9 1.91103 -0.00008 0.00000 0.00230 0.00229 1.91332 A10 1.96131 -0.00063 0.00000 -0.00625 -0.00625 1.95506 A11 1.91429 0.00013 0.00000 0.00125 0.00127 1.91556 A12 1.83219 0.00034 0.00000 0.00495 0.00495 1.83714 A13 1.90067 0.00050 0.00000 -0.00062 -0.00065 1.90001 A14 1.87943 0.00051 0.00000 0.00232 0.00233 1.88176 A15 2.00433 -0.00202 0.00000 -0.01080 -0.01082 1.99351 A16 1.85211 -0.00011 0.00000 0.00542 0.00541 1.85752 A17 1.91754 0.00053 0.00000 0.00028 0.00024 1.91778 A18 1.90339 0.00072 0.00000 0.00472 0.00472 1.90811 A19 1.91033 0.00053 0.00000 0.00280 0.00281 1.91314 A20 1.93834 0.00016 0.00000 -0.00242 -0.00243 1.93592 A21 1.98377 -0.00179 0.00000 -0.00918 -0.00919 1.97458 A22 1.86630 -0.00015 0.00000 0.00341 0.00340 1.86970 A23 1.87708 0.00057 0.00000 0.00353 0.00354 1.88061 A24 1.88340 0.00077 0.00000 0.00276 0.00273 1.88613 A25 1.95747 -0.00019 0.00000 -0.00274 -0.00274 1.95473 A26 1.96372 -0.00008 0.00000 -0.00172 -0.00171 1.96200 A27 1.95214 -0.00136 0.00000 -0.00637 -0.00637 1.94577 A28 1.91996 0.00019 0.00000 0.00288 0.00287 1.92284 A29 1.86383 0.00084 0.00000 0.00471 0.00469 1.86852 A30 1.79793 0.00072 0.00000 0.00413 0.00412 1.80206 A31 1.93332 -0.00063 0.00000 -0.00429 -0.00430 1.92902 A32 1.93744 -0.00062 0.00000 -0.00394 -0.00395 1.93349 A33 1.91871 -0.00032 0.00000 -0.00138 -0.00139 1.91733 A34 1.89552 0.00054 0.00000 0.00227 0.00225 1.89777 A35 1.89606 0.00051 0.00000 0.00339 0.00339 1.89945 A36 1.88150 0.00058 0.00000 0.00439 0.00438 1.88588 A37 1.89787 -0.00192 0.00000 -0.01179 -0.01179 1.88608 A38 1.94713 -0.00357 0.00000 -0.01412 -0.01412 1.93301 D1 0.99337 0.00021 0.00000 0.00189 0.00189 0.99526 D2 -3.11799 -0.00041 0.00000 -0.00728 -0.00728 -3.12526 D3 -1.10846 0.00011 0.00000 0.00052 0.00052 -1.10794 D4 -1.09493 0.00023 0.00000 0.00224 0.00224 -1.09269 D5 1.07690 -0.00039 0.00000 -0.00693 -0.00693 1.06997 D6 3.08642 0.00013 0.00000 0.00087 0.00087 3.08729 D7 3.08839 0.00025 0.00000 0.00261 0.00261 3.09100 D8 -1.02297 -0.00037 0.00000 -0.00656 -0.00656 -1.02953 D9 0.98656 0.00016 0.00000 0.00124 0.00124 0.98780 D10 1.00452 0.00015 0.00000 -0.01314 -0.01314 0.99137 D11 -0.99658 -0.00025 0.00000 -0.02040 -0.02039 -1.01697 D12 -3.12033 -0.00021 0.00000 -0.02105 -0.02103 -3.14136 D13 -1.14792 0.00025 0.00000 -0.00798 -0.00799 -1.15591 D14 3.13417 -0.00015 0.00000 -0.01523 -0.01524 3.11893 D15 1.01042 -0.00011 0.00000 -0.01588 -0.01588 0.99454 D16 3.10437 0.00012 0.00000 -0.01114 -0.01115 3.09322 D17 1.10327 -0.00028 0.00000 -0.01840 -0.01840 1.08487 D18 -1.02048 -0.00024 0.00000 -0.01905 -0.01904 -1.03952 D19 -1.15779 0.00008 0.00000 -0.00035 -0.00034 -1.15813 D20 3.01806 0.00024 0.00000 0.00231 0.00231 3.02037 D21 0.93788 0.00012 0.00000 0.00024 0.00024 0.93812 D22 0.98729 -0.00019 0.00000 -0.00752 -0.00751 0.97978 D23 -1.12004 -0.00003 0.00000 -0.00486 -0.00485 -1.12490 D24 3.08297 -0.00015 0.00000 -0.00693 -0.00693 3.07604 D25 3.06689 -0.00015 0.00000 -0.00628 -0.00628 3.06061 D26 0.95955 0.00000 0.00000 -0.00362 -0.00362 0.95592 D27 -1.12062 -0.00012 0.00000 -0.00569 -0.00570 -1.12632 D28 0.86931 -0.00006 0.00000 0.00508 0.00507 0.87438 D29 -1.23297 -0.00007 0.00000 0.00605 0.00605 -1.22692 D30 2.93937 0.00041 0.00000 0.00993 0.00993 2.94931 D31 0.87405 0.00019 0.00000 0.00625 0.00624 0.88029 D32 -1.18260 -0.00005 0.00000 0.00178 0.00179 -1.18082 D33 2.97294 0.00012 0.00000 0.00666 0.00664 2.97958 D34 3.02338 -0.00021 0.00000 -0.00229 -0.00229 3.02110 D35 0.96674 -0.00045 0.00000 -0.00676 -0.00674 0.95999 D36 -1.16091 -0.00028 0.00000 -0.00188 -0.00189 -1.16279 D37 -1.23662 0.00037 0.00000 0.00707 0.00708 -1.22954 D38 2.98992 0.00013 0.00000 0.00261 0.00262 2.99254 D39 0.86227 0.00030 0.00000 0.00748 0.00748 0.86975 D40 -3.11280 -0.00017 0.00000 -0.00598 -0.00598 -3.11878 D41 -0.93717 -0.00013 0.00000 -0.00562 -0.00563 -0.94280 D42 1.07681 -0.00016 0.00000 -0.00566 -0.00566 1.07115 D43 -0.99523 -0.00023 0.00000 -0.00580 -0.00581 -1.00104 D44 1.18039 -0.00019 0.00000 -0.00545 -0.00545 1.17494 D45 -3.08881 -0.00022 0.00000 -0.00548 -0.00549 -3.09429 D46 1.01254 0.00027 0.00000 0.00132 0.00133 1.01387 D47 -3.09502 0.00031 0.00000 0.00168 0.00168 -3.09334 D48 -1.08104 0.00028 0.00000 0.00165 0.00165 -1.07938 D49 1.28216 -0.00032 0.00000 -0.02521 -0.02521 1.25695 D50 -0.86547 0.00020 0.00000 -0.02103 -0.02101 -0.88648 D51 -2.88797 -0.00068 0.00000 -0.02800 -0.02802 -2.91599 Item Value Threshold Converged? Maximum Force 0.020771 0.000450 NO RMS Force 0.003127 0.000300 NO Maximum Displacement 0.179611 0.001800 NO RMS Displacement 0.031278 0.001200 NO Predicted change in Energy=-1.369949D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.507364 -0.274144 2.006355 2 6 0 2.553820 0.474669 1.211839 3 1 0 2.226482 1.426307 1.631598 4 1 0 3.589553 0.573801 0.888571 5 6 0 1.675361 0.068813 0.034969 6 6 0 0.234923 -0.137726 0.516572 7 1 0 -0.112020 0.779983 0.996133 8 1 0 0.249086 -0.908222 1.295587 9 6 0 -0.737232 -0.548031 -0.580024 10 1 0 -0.326544 -1.392721 -1.136698 11 1 0 -0.886024 0.264119 -1.292342 12 6 0 -2.090049 -0.959911 -0.050048 13 1 0 -2.762586 -1.271069 -0.847030 14 1 0 -2.019545 -1.739704 0.708033 15 6 0 1.762012 1.102385 -1.075867 16 1 0 1.325611 2.047808 -0.753165 17 1 0 1.235111 0.759350 -1.964574 18 1 0 2.804137 1.269862 -1.344887 19 8 0 2.172324 -1.145309 -0.540124 20 1 0 2.299043 -1.779344 0.167575 21 8 0 -2.740467 0.131807 0.654627 22 8 0 -3.145279 1.047608 -0.183654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092766 0.000000 3 H 1.763767 1.090396 0.000000 4 H 1.771888 1.089528 1.771107 0.000000 5 C 2.167075 1.523625 2.166968 2.155871 0.000000 6 C 2.720671 2.497140 2.766909 3.449376 1.532795 7 H 2.998817 2.691923 2.508016 3.708871 2.150425 8 H 2.450931 2.689089 3.077828 3.677061 2.139629 9 C 4.158338 3.884290 4.192002 4.704928 2.565018 10 H 4.377332 4.159239 4.704075 4.827498 2.741625 11 H 4.763005 4.260021 4.425811 4.988294 2.891469 12 C 5.082842 5.021544 5.210989 5.957446 3.904332 13 H 6.075199 5.962443 6.189527 6.838533 4.718960 14 H 4.932182 5.106167 5.376370 6.070164 4.168462 15 C 3.456946 2.500917 2.766049 2.734652 1.519782 16 H 3.795122 2.800803 2.623914 3.161237 2.158680 17 H 4.295930 3.451034 3.789472 3.703817 2.160748 18 H 3.701737 2.689207 3.036054 2.467734 2.149571 19 O 2.712146 2.416452 3.366381 2.646705 1.432409 20 H 2.385401 2.497193 3.524887 2.778946 1.955058 21 O 5.434307 5.334559 5.225015 6.349743 4.459538 22 O 6.204478 5.895370 5.682813 6.836090 4.923860 6 7 8 9 10 6 C 0.000000 7 H 1.092033 0.000000 8 H 1.095778 1.752172 0.000000 9 C 1.521828 2.153783 2.149529 0.000000 10 H 2.150247 3.052151 2.545997 1.091811 0.000000 11 H 2.165681 2.470286 3.059450 1.090470 1.755665 12 C 2.530325 2.834488 2.699066 1.510177 2.116148 13 H 3.482663 3.824862 3.713844 2.167057 2.456218 14 H 2.772295 3.173401 2.486619 2.173362 2.527782 15 C 2.530956 2.812316 3.457641 3.035779 3.254431 16 H 2.752887 2.595035 3.754251 3.320193 3.835877 17 H 2.821561 3.252841 3.792320 2.741598 2.784879 18 H 3.470907 3.771516 4.271351 4.053523 4.115077 19 O 2.425974 3.359324 2.669249 2.970496 2.580979 20 H 2.660320 3.612463 2.496716 3.360655 2.957079 21 O 2.990762 2.728642 3.229538 2.449387 3.370468 22 O 3.649808 3.265606 4.187498 2.915795 3.848215 11 12 13 14 15 11 H 0.000000 12 C 2.119250 0.000000 13 H 2.465074 1.088259 0.000000 14 H 3.049865 1.089832 1.786043 0.000000 15 C 2.785973 4.488178 5.114454 5.055685 0.000000 16 H 2.891987 4.605158 5.266604 5.260268 1.090140 17 H 2.279553 4.204516 4.620940 4.897028 1.088622 18 H 3.825124 5.531867 6.139430 6.044823 1.089241 19 O 3.450480 4.294458 4.946043 4.413952 2.346807 20 H 4.056076 4.470231 5.187279 4.352456 3.184167 21 O 2.692053 1.453086 2.055122 2.006274 4.920259 22 O 2.635768 2.271892 2.441881 3.135520 4.988040 16 17 18 19 20 16 H 0.000000 17 H 1.770826 0.000000 18 H 1.772392 1.762520 0.000000 19 O 3.310332 2.556394 2.622952 0.000000 20 H 4.054926 3.481807 3.440977 0.958592 0.000000 21 O 4.710194 4.802004 6.002988 5.214784 5.411690 22 O 4.616666 4.737360 6.065757 5.763059 6.144564 21 22 21 O 0.000000 22 O 1.305863 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 -2.497036 0.236779 2.008115 2 6 0 -2.541632 -0.499442 1.201811 3 1 0 -2.212069 -1.456839 1.606463 4 1 0 -3.577095 -0.595896 0.876872 5 6 0 -1.664028 -0.072875 0.031648 6 6 0 -0.224133 0.129423 0.516661 7 1 0 0.124948 -0.794951 0.981647 8 1 0 -0.240206 0.887426 1.307801 9 6 0 0.747149 0.559388 -0.573156 10 1 0 0.334505 1.411824 -1.116413 11 1 0 0.897943 -0.241001 -1.298250 12 6 0 2.098930 0.966025 -0.036530 13 1 0 2.770802 1.291389 -0.828384 14 1 0 2.026496 1.733522 0.733818 15 6 0 -1.748110 -1.088895 -1.095459 16 1 0 -1.309491 -2.038278 -0.787739 17 1 0 -1.221941 -0.730549 -1.978541 18 1 0 -2.789808 -1.254561 -1.367243 19 8 0 -2.163825 1.149033 -0.524176 20 1 0 -2.292122 1.771457 0.193477 21 8 0 2.751877 -0.135187 0.650822 22 8 0 3.158950 -1.036605 -0.201830 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1137697 0.7349673 0.7144380 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 488.3422990671 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 488.3276812946 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.63D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r037-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 -0.008164 0.000284 0.000148 Ang= -0.94 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.046441732 A.U. after 16 cycles NFock= 16 Conv=0.57D-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 0.000083947 0.000056276 0.000138142 2 6 0.000576785 0.000453329 0.000287250 3 1 0.000157222 -0.000071325 0.000078485 4 1 0.000142407 0.000036342 0.000246391 5 6 0.000962974 -0.001538446 -0.001192683 6 6 -0.000396223 0.000380120 -0.000146402 7 1 -0.000060130 -0.000154774 0.000196823 8 1 -0.000124538 0.000024472 0.000108995 9 6 -0.000195724 -0.000788205 -0.000092592 10 1 0.000091998 0.000165880 -0.000062841 11 1 -0.000067578 -0.000213791 0.000082677 12 6 -0.001192790 0.001080027 0.002341518 13 1 -0.000298674 -0.000389709 0.000103471 14 1 0.000455136 -0.000679530 -0.000436503 15 6 0.000060191 0.000729973 -0.000254969 16 1 -0.000000549 0.000097638 -0.000221003 17 1 0.000294394 0.000219351 -0.000063516 18 1 -0.000049045 0.000206166 -0.000153373 19 8 -0.000144880 0.000641009 0.001587561 20 1 0.000139411 -0.000514249 -0.000627809 21 8 -0.000985540 0.001683816 -0.005562892 22 8 0.000551206 -0.001424368 0.003643270 ------------------------------------------------------------------- Cartesian Forces: Max 0.005562892 RMS 0.001035039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004469758 RMS 0.000706381 Search for a local minimum. Step number 2 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.30D-03 DEPred=-1.37D-03 R= 9.46D-01 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.0454D-01 3.3724D-01 Trust test= 9.46D-01 RLast= 1.12D-01 DXMaxT set to 3.37D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00295 0.00314 0.00349 0.00480 Eigenvalues --- 0.00803 0.01093 0.03317 0.03532 0.04326 Eigenvalues --- 0.04757 0.04851 0.04952 0.05395 0.05529 Eigenvalues --- 0.05573 0.05577 0.05677 0.05925 0.06452 Eigenvalues --- 0.08423 0.08553 0.11708 0.12255 0.12371 Eigenvalues --- 0.13805 0.15922 0.15986 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16223 0.16596 Eigenvalues --- 0.21913 0.22032 0.22221 0.24730 0.28190 Eigenvalues --- 0.28967 0.29182 0.29919 0.32092 0.33653 Eigenvalues --- 0.33969 0.34043 0.34100 0.34211 0.34228 Eigenvalues --- 0.34267 0.34305 0.34347 0.34421 0.34446 Eigenvalues --- 0.35294 0.36600 0.38705 0.53280 0.56681 RFO step: Lambda=-2.02605944D-04 EMin= 2.31031288D-03 Quartic linear search produced a step of -0.05199. Iteration 1 RMS(Cart)= 0.01246578 RMS(Int)= 0.00010362 Iteration 2 RMS(Cart)= 0.00010698 RMS(Int)= 0.00000396 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000396 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06503 0.00006 0.00048 -0.00099 -0.00052 2.06451 R2 2.06055 -0.00008 0.00047 -0.00136 -0.00089 2.05966 R3 2.05891 0.00007 0.00047 -0.00097 -0.00049 2.05841 R4 2.87923 0.00126 0.00118 0.00125 0.00243 2.88166 R5 2.89656 0.00219 0.00140 0.00400 0.00540 2.90196 R6 2.87197 0.00138 0.00115 0.00164 0.00279 2.87476 R7 2.70686 -0.00049 0.00126 -0.00426 -0.00300 2.70386 R8 2.06364 -0.00002 0.00046 -0.00118 -0.00072 2.06292 R9 2.07072 0.00006 0.00049 -0.00102 -0.00053 2.07019 R10 2.87584 0.00119 0.00122 0.00091 0.00213 2.87796 R11 2.06322 -0.00006 0.00049 -0.00137 -0.00088 2.06234 R12 2.06069 -0.00020 0.00045 -0.00166 -0.00121 2.05948 R13 2.85382 0.00127 0.00112 0.00126 0.00238 2.85620 R14 2.05651 0.00022 0.00047 -0.00055 -0.00007 2.05644 R15 2.05948 0.00021 0.00047 -0.00056 -0.00009 2.05939 R16 2.74594 -0.00054 0.00137 -0.00476 -0.00339 2.74255 R17 2.06007 0.00002 0.00046 -0.00106 -0.00060 2.05946 R18 2.05720 -0.00016 0.00043 -0.00149 -0.00106 2.05614 R19 2.05837 0.00002 0.00046 -0.00106 -0.00060 2.05777 R20 1.81148 -0.00011 0.00084 -0.00221 -0.00137 1.81010 R21 2.46772 -0.00351 0.00176 -0.00972 -0.00796 2.45977 A1 1.88114 -0.00017 -0.00021 -0.00074 -0.00095 1.88019 A2 1.89493 -0.00023 -0.00022 -0.00080 -0.00102 1.89391 A3 1.93323 0.00012 0.00021 0.00009 0.00030 1.93353 A4 1.89673 -0.00023 -0.00018 -0.00067 -0.00085 1.89588 A5 1.93558 0.00015 0.00022 0.00034 0.00055 1.93613 A6 1.92106 0.00033 0.00016 0.00169 0.00185 1.92291 A7 1.91242 0.00007 0.00013 -0.00108 -0.00094 1.91148 A8 1.92895 -0.00037 -0.00004 -0.00324 -0.00328 1.92567 A9 1.91332 -0.00006 -0.00012 -0.00112 -0.00123 1.91208 A10 1.95506 0.00021 0.00032 0.00101 0.00133 1.95639 A11 1.91556 -0.00005 -0.00007 0.00133 0.00126 1.91682 A12 1.83714 0.00021 -0.00026 0.00323 0.00296 1.84010 A13 1.90001 -0.00042 0.00003 0.00004 0.00007 1.90008 A14 1.88176 -0.00048 -0.00012 -0.00185 -0.00197 1.87979 A15 1.99351 0.00167 0.00056 0.00699 0.00755 2.00107 A16 1.85752 0.00015 -0.00028 -0.00264 -0.00292 1.85460 A17 1.91778 -0.00047 -0.00001 -0.00066 -0.00069 1.91709 A18 1.90811 -0.00055 -0.00025 -0.00256 -0.00281 1.90530 A19 1.91314 -0.00024 -0.00015 -0.00034 -0.00049 1.91266 A20 1.93592 -0.00013 0.00013 -0.00087 -0.00074 1.93518 A21 1.97458 0.00069 0.00048 0.00229 0.00276 1.97734 A22 1.86970 0.00006 -0.00018 -0.00097 -0.00115 1.86855 A23 1.88061 -0.00010 -0.00018 0.00113 0.00095 1.88156 A24 1.88613 -0.00031 -0.00014 -0.00136 -0.00150 1.88463 A25 1.95473 0.00019 0.00014 0.00025 0.00038 1.95511 A26 1.96200 -0.00075 0.00009 -0.00541 -0.00534 1.95667 A27 1.94577 0.00073 0.00033 0.00380 0.00413 1.94990 A28 1.92284 -0.00011 -0.00015 -0.00408 -0.00425 1.91859 A29 1.86852 -0.00042 -0.00024 -0.00023 -0.00048 1.86804 A30 1.80206 0.00039 -0.00021 0.00632 0.00612 1.80817 A31 1.92902 0.00023 0.00022 0.00098 0.00120 1.93022 A32 1.93349 0.00031 0.00021 0.00135 0.00156 1.93505 A33 1.91733 0.00024 0.00007 0.00103 0.00110 1.91843 A34 1.89777 -0.00024 -0.00012 -0.00075 -0.00087 1.89691 A35 1.89945 -0.00025 -0.00018 -0.00112 -0.00130 1.89815 A36 1.88588 -0.00031 -0.00023 -0.00161 -0.00184 1.88405 A37 1.88608 0.00147 0.00061 0.00716 0.00777 1.89385 A38 1.93301 0.00447 0.00073 0.01513 0.01587 1.94888 D1 0.99526 -0.00007 -0.00010 -0.00466 -0.00476 0.99050 D2 -3.12526 -0.00001 0.00038 -0.00633 -0.00595 -3.13121 D3 -1.10794 0.00000 -0.00003 -0.00493 -0.00496 -1.11290 D4 -1.09269 -0.00003 -0.00012 -0.00401 -0.00412 -1.09682 D5 1.06997 0.00002 0.00036 -0.00567 -0.00531 1.06466 D6 3.08729 0.00003 -0.00005 -0.00428 -0.00432 3.08297 D7 3.09100 -0.00006 -0.00014 -0.00450 -0.00463 3.08637 D8 -1.02953 -0.00001 0.00034 -0.00616 -0.00582 -1.03535 D9 0.98780 0.00000 -0.00006 -0.00477 -0.00483 0.98296 D10 0.99137 -0.00024 0.00068 -0.00746 -0.00678 0.98460 D11 -1.01697 0.00005 0.00106 -0.00340 -0.00234 -1.01931 D12 -3.14136 0.00000 0.00109 -0.00337 -0.00228 3.13955 D13 -1.15591 0.00004 0.00042 -0.00324 -0.00283 -1.15874 D14 3.11893 0.00033 0.00079 0.00081 0.00161 3.12054 D15 0.99454 0.00028 0.00083 0.00084 0.00167 0.99621 D16 3.09322 -0.00032 0.00058 -0.00868 -0.00810 3.08512 D17 1.08487 -0.00002 0.00096 -0.00462 -0.00367 1.08120 D18 -1.03952 -0.00007 0.00099 -0.00459 -0.00360 -1.04312 D19 -1.15813 -0.00007 0.00002 -0.01469 -0.01467 -1.17280 D20 3.02037 -0.00013 -0.00012 -0.01529 -0.01541 3.00496 D21 0.93812 -0.00008 -0.00001 -0.01480 -0.01481 0.92331 D22 0.97978 -0.00011 0.00039 -0.01769 -0.01730 0.96248 D23 -1.12490 -0.00016 0.00025 -0.01829 -0.01804 -1.14294 D24 3.07604 -0.00012 0.00036 -0.01780 -0.01744 3.05860 D25 3.06061 0.00007 0.00033 -0.01355 -0.01322 3.04738 D26 0.95592 0.00002 0.00019 -0.01415 -0.01396 0.94196 D27 -1.12632 0.00006 0.00030 -0.01367 -0.01337 -1.13969 D28 0.87438 0.00019 -0.00026 0.00731 0.00705 0.88143 D29 -1.22692 0.00018 -0.00031 0.00851 0.00819 -1.21873 D30 2.94931 -0.00016 -0.00052 0.00473 0.00421 2.95352 D31 0.88029 -0.00019 -0.00032 -0.00891 -0.00924 0.87105 D32 -1.18082 -0.00003 -0.00009 -0.00698 -0.00707 -1.18789 D33 2.97958 -0.00002 -0.00035 -0.00619 -0.00654 2.97304 D34 3.02110 0.00010 0.00012 -0.00435 -0.00423 3.01687 D35 0.95999 0.00026 0.00035 -0.00241 -0.00206 0.95793 D36 -1.16279 0.00026 0.00010 -0.00163 -0.00153 -1.16432 D37 -1.22954 -0.00031 -0.00037 -0.00939 -0.00975 -1.23929 D38 2.99254 -0.00015 -0.00014 -0.00745 -0.00759 2.98495 D39 0.86975 -0.00014 -0.00039 -0.00667 -0.00706 0.86270 D40 -3.11878 0.00021 0.00031 -0.00074 -0.00043 -3.11921 D41 -0.94280 -0.00037 0.00029 -0.01019 -0.00989 -0.95269 D42 1.07115 0.00012 0.00029 -0.00324 -0.00295 1.06820 D43 -1.00104 0.00028 0.00030 0.00108 0.00138 -0.99966 D44 1.17494 -0.00030 0.00028 -0.00837 -0.00808 1.16686 D45 -3.09429 0.00018 0.00029 -0.00142 -0.00114 -3.09543 D46 1.01387 0.00014 -0.00007 -0.00018 -0.00025 1.01362 D47 -3.09334 -0.00045 -0.00009 -0.00962 -0.00970 -3.10304 D48 -1.07938 0.00004 -0.00009 -0.00268 -0.00277 -1.08215 D49 1.25695 0.00013 0.00131 -0.01567 -0.01437 1.24258 D50 -0.88648 -0.00028 0.00109 -0.01817 -0.01708 -0.90356 D51 -2.91599 -0.00016 0.00146 -0.01638 -0.01491 -2.93090 Item Value Threshold Converged? Maximum Force 0.004470 0.000450 NO RMS Force 0.000706 0.000300 NO Maximum Displacement 0.065419 0.001800 NO RMS Displacement 0.012480 0.001200 NO Predicted change in Energy=-1.048281D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.498281 -0.265191 2.011541 2 6 0 2.552729 0.477837 1.212491 3 1 0 2.227255 1.432884 1.624661 4 1 0 3.591112 0.570887 0.896890 5 6 0 1.678958 0.067840 0.031908 6 6 0 0.233740 -0.135822 0.509501 7 1 0 -0.111810 0.781440 0.990049 8 1 0 0.245904 -0.904945 1.289509 9 6 0 -0.744339 -0.547109 -0.583014 10 1 0 -0.333772 -1.388508 -1.143830 11 1 0 -0.898115 0.265570 -1.292684 12 6 0 -2.096046 -0.962769 -0.049579 13 1 0 -2.770617 -1.273446 -0.844975 14 1 0 -2.016905 -1.750616 0.699194 15 6 0 1.773765 1.101665 -1.080046 16 1 0 1.323615 2.043558 -0.767138 17 1 0 1.265914 0.753678 -1.977191 18 1 0 2.817820 1.279593 -1.333114 19 8 0 2.178672 -1.147366 -0.534490 20 1 0 2.297935 -1.784895 0.170377 21 8 0 -2.748726 0.120428 0.662423 22 8 0 -3.150290 1.055618 -0.149036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092491 0.000000 3 H 1.762552 1.089923 0.000000 4 H 1.770806 1.089266 1.769970 0.000000 5 C 2.168213 1.524910 2.168141 2.158143 0.000000 6 C 2.720479 2.499697 2.771015 3.452746 1.535653 7 H 2.991899 2.690990 2.509649 3.710073 2.152699 8 H 2.450269 2.690624 3.082778 3.677314 2.140447 9 C 4.162425 3.891659 4.198163 4.715524 2.574619 10 H 4.386198 4.167419 4.709953 4.838231 2.748526 11 H 4.768136 4.269577 4.431869 5.004059 2.904298 12 C 5.083569 5.027850 5.218540 5.965875 3.914007 13 H 6.077627 5.969771 6.196938 6.848886 4.729343 14 H 4.931090 5.109896 5.385542 6.072752 4.172704 15 C 3.457041 2.500334 2.762390 2.737289 1.521257 16 H 3.798845 2.807336 2.628725 3.174790 2.160603 17 H 4.297302 3.450514 3.789305 3.701391 2.162743 18 H 3.697997 2.682012 3.020049 2.464378 2.151426 19 O 2.713422 2.415190 3.364815 2.645038 1.430820 20 H 2.395731 2.504173 3.531861 2.783853 1.958299 21 O 5.431382 5.341886 5.235345 6.360144 4.472662 22 O 6.190233 5.891690 5.675062 6.839256 4.932554 6 7 8 9 10 6 C 0.000000 7 H 1.091651 0.000000 8 H 1.095495 1.749723 0.000000 9 C 1.522953 2.153988 2.148248 0.000000 10 H 2.150534 3.051456 2.547744 1.091345 0.000000 11 H 2.165660 2.468860 3.057222 1.089828 1.754028 12 C 2.534623 2.839064 2.698376 1.511436 2.117605 13 H 3.486395 3.828723 3.713652 2.168407 2.457797 14 H 2.776499 3.182027 2.486753 2.170694 2.522062 15 C 2.535688 2.818374 3.460582 3.050630 3.262935 16 H 2.750879 2.596362 3.752989 3.319923 3.829870 17 H 2.835531 3.271607 3.802996 2.770721 2.800437 18 H 3.475069 3.771999 4.273770 4.072895 4.133658 19 O 2.428147 3.360182 2.668582 2.984402 2.596501 20 H 2.663710 3.614528 2.497519 3.369740 2.968189 21 O 2.997358 2.738175 3.226831 2.452404 3.372157 22 O 3.647583 3.256539 4.177003 2.923298 3.859552 11 12 13 14 15 11 H 0.000000 12 C 2.118765 0.000000 13 H 2.464807 1.088219 0.000000 14 H 3.047011 1.089783 1.783320 0.000000 15 C 2.807706 4.505462 5.133012 5.066595 0.000000 16 H 2.893704 4.609444 5.269849 5.263550 1.089820 17 H 2.321599 4.238473 4.656687 4.920511 1.088061 18 H 3.852019 5.551732 6.163353 6.056981 1.088923 19 O 3.469563 4.306092 4.960620 4.414607 2.349409 20 H 4.069360 4.475639 5.194491 4.347260 3.189129 21 O 2.695973 1.451293 2.053195 2.009408 4.944891 22 O 2.646582 2.279300 2.460289 3.143089 5.011508 16 17 18 19 20 16 H 0.000000 17 H 1.769561 0.000000 18 H 1.771050 1.760635 0.000000 19 O 3.311683 2.555089 2.633713 0.000000 20 H 4.060208 3.481590 3.452804 0.957864 0.000000 21 O 4.725043 4.846226 6.025966 5.226773 5.416748 22 O 4.623191 4.789173 6.088558 5.779234 6.152536 21 22 21 O 0.000000 22 O 1.301653 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 -2.480366 0.186977 2.023946 2 6 0 -2.536740 -0.526288 1.198347 3 1 0 -2.208138 -1.495264 1.573895 4 1 0 -3.576194 -0.609485 0.883523 5 6 0 -1.668229 -0.071676 0.030286 6 6 0 -0.221489 0.116817 0.509496 7 1 0 0.127395 -0.816879 0.954687 8 1 0 -0.231844 0.856741 1.317279 9 6 0 0.751669 0.569663 -0.570910 10 1 0 0.337577 1.430383 -1.098853 11 1 0 0.903978 -0.216126 -1.310547 12 6 0 2.104778 0.967796 -0.027747 13 1 0 2.775748 1.308657 -0.813771 14 1 0 2.027296 1.727464 0.749767 15 6 0 -1.765715 -1.064114 -1.118533 16 1 0 -1.312846 -2.016083 -0.842175 17 1 0 -1.261919 -0.682520 -2.004226 18 1 0 -2.810462 -1.234441 -1.373964 19 8 0 -2.172086 1.162648 -0.489157 20 1 0 -2.289621 1.773643 0.239111 21 8 0 2.761956 -0.139691 0.641464 22 8 0 3.161849 -1.043739 -0.205344 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1069146 0.7320701 0.7110249 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 487.8251642981 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 = 487.8105563738 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.63D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r037-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 -0.009303 -0.000981 0.000303 Ang= -1.07 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) = -462.046541706 A.U. after 14 cycles NFock= 14 Conv=0.79D-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 0.000033091 -0.000136365 0.000221205 2 6 -0.000054154 0.000214701 0.000333584 3 1 -0.000004969 0.000232502 0.000150893 4 1 0.000182575 -0.000009981 -0.000089589 5 6 0.000282764 -0.000864904 -0.000358810 6 6 -0.000113934 0.000121624 0.000054830 7 1 -0.000040584 0.000198820 0.000135638 8 1 0.000059952 -0.000189464 0.000283266 9 6 0.000310991 0.000147547 -0.000308449 10 1 0.000041708 -0.000235701 -0.000143877 11 1 0.000129196 0.000275793 -0.000318830 12 6 -0.000330387 0.000792053 0.000374651 13 1 -0.000164475 -0.000291879 -0.000376790 14 1 -0.000150277 -0.000002867 0.000214522 15 6 -0.000123801 0.000000244 0.000018823 16 1 -0.000088543 0.000163653 0.000058552 17 1 -0.000211613 -0.000135734 -0.000275177 18 1 0.000231531 0.000102931 -0.000119605 19 8 -0.000265262 0.000704490 -0.000341072 20 1 0.000018374 -0.000405259 0.000315293 21 8 -0.000098143 -0.000155217 0.000008351 22 8 0.000355959 -0.000526985 0.000162591 ------------------------------------------------------------------- Cartesian Forces: Max 0.000864904 RMS 0.000271990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000674712 RMS 0.000203528 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= -1.00D-04 DEPred=-1.05D-04 R= 9.54D-01 TightC=F SS= 1.41D+00 RLast= 6.90D-02 DXNew= 5.6717D-01 2.0711D-01 Trust test= 9.54D-01 RLast= 6.90D-02 DXMaxT set to 3.37D-01 ITU= 1 1 0 Eigenvalues --- 0.00229 0.00294 0.00315 0.00350 0.00479 Eigenvalues --- 0.00770 0.01084 0.03282 0.03525 0.04298 Eigenvalues --- 0.04758 0.04838 0.04921 0.05364 0.05526 Eigenvalues --- 0.05562 0.05565 0.05665 0.06001 0.06556 Eigenvalues --- 0.08447 0.08637 0.11736 0.12287 0.12426 Eigenvalues --- 0.14075 0.15764 0.15963 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16010 0.16198 0.16618 Eigenvalues --- 0.21929 0.21959 0.22502 0.26883 0.28622 Eigenvalues --- 0.29136 0.29271 0.30292 0.30491 0.33646 Eigenvalues --- 0.33964 0.34044 0.34091 0.34227 0.34250 Eigenvalues --- 0.34267 0.34303 0.34347 0.34430 0.34442 Eigenvalues --- 0.35415 0.37265 0.38959 0.53351 0.54684 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-8.73250989D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.95550 0.04450 Iteration 1 RMS(Cart)= 0.00529481 RMS(Int)= 0.00001921 Iteration 2 RMS(Cart)= 0.00001978 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06451 0.00025 0.00002 0.00061 0.00063 2.06514 R2 2.05966 0.00026 0.00004 0.00057 0.00061 2.06026 R3 2.05841 0.00020 0.00002 0.00045 0.00048 2.05889 R4 2.88166 0.00065 -0.00011 0.00242 0.00231 2.88398 R5 2.90196 0.00001 -0.00024 0.00076 0.00052 2.90248 R6 2.87476 0.00031 -0.00012 0.00135 0.00123 2.87599 R7 2.70386 -0.00033 0.00013 -0.00132 -0.00118 2.70267 R8 2.06292 0.00024 0.00003 0.00054 0.00057 2.06349 R9 2.07019 0.00034 0.00002 0.00084 0.00087 2.07105 R10 2.87796 0.00022 -0.00009 0.00095 0.00086 2.87882 R11 2.06234 0.00027 0.00004 0.00060 0.00064 2.06298 R12 2.05948 0.00040 0.00005 0.00089 0.00095 2.06042 R13 2.85620 0.00053 -0.00011 0.00197 0.00186 2.85806 R14 2.05644 0.00046 0.00000 0.00123 0.00124 2.05767 R15 2.05939 0.00014 0.00000 0.00034 0.00035 2.05974 R16 2.74255 -0.00054 0.00015 -0.00200 -0.00185 2.74070 R17 2.05946 0.00019 0.00003 0.00043 0.00045 2.05992 R18 2.05614 0.00037 0.00005 0.00084 0.00088 2.05702 R19 2.05777 0.00027 0.00003 0.00062 0.00065 2.05842 R20 1.81010 0.00050 0.00006 0.00064 0.00070 1.81080 R21 2.45977 -0.00059 0.00035 -0.00219 -0.00184 2.45793 A1 1.88019 -0.00008 0.00004 -0.00030 -0.00026 1.87994 A2 1.89391 -0.00002 0.00005 -0.00048 -0.00043 1.89348 A3 1.93353 0.00009 -0.00001 0.00060 0.00058 1.93411 A4 1.89588 -0.00002 0.00004 -0.00033 -0.00029 1.89559 A5 1.93613 0.00013 -0.00002 0.00096 0.00094 1.93707 A6 1.92291 -0.00010 -0.00008 -0.00050 -0.00058 1.92233 A7 1.91148 -0.00002 0.00004 -0.00004 0.00000 1.91148 A8 1.92567 0.00017 0.00015 0.00064 0.00079 1.92645 A9 1.91208 0.00009 0.00005 0.00199 0.00205 1.91413 A10 1.95639 -0.00021 -0.00006 -0.00229 -0.00235 1.95404 A11 1.91682 0.00004 -0.00006 0.00007 0.00001 1.91683 A12 1.84010 -0.00007 -0.00013 -0.00028 -0.00041 1.83969 A13 1.90008 0.00014 0.00000 -0.00006 -0.00007 1.90001 A14 1.87979 0.00014 0.00009 0.00032 0.00041 1.88020 A15 2.00107 -0.00056 -0.00034 -0.00150 -0.00184 1.99923 A16 1.85460 -0.00010 0.00013 -0.00026 -0.00013 1.85447 A17 1.91709 0.00017 0.00003 0.00035 0.00038 1.91747 A18 1.90530 0.00023 0.00012 0.00124 0.00136 1.90667 A19 1.91266 0.00008 0.00002 0.00002 0.00004 1.91270 A20 1.93518 -0.00006 0.00003 -0.00038 -0.00035 1.93482 A21 1.97734 -0.00010 -0.00012 0.00005 -0.00008 1.97727 A22 1.86855 -0.00004 0.00005 -0.00065 -0.00060 1.86794 A23 1.88156 -0.00005 -0.00004 -0.00062 -0.00067 1.88089 A24 1.88463 0.00018 0.00007 0.00156 0.00163 1.88625 A25 1.95511 -0.00020 -0.00002 -0.00071 -0.00073 1.95438 A26 1.95667 0.00017 0.00024 0.00002 0.00026 1.95693 A27 1.94990 0.00023 -0.00018 0.00172 0.00154 1.95144 A28 1.91859 -0.00002 0.00019 -0.00123 -0.00104 1.91755 A29 1.86804 0.00012 0.00002 0.00177 0.00179 1.86984 A30 1.80817 -0.00030 -0.00027 -0.00155 -0.00183 1.80635 A31 1.93022 -0.00003 -0.00005 -0.00009 -0.00014 1.93008 A32 1.93505 -0.00008 -0.00007 -0.00034 -0.00041 1.93465 A33 1.91843 0.00015 -0.00005 0.00122 0.00117 1.91959 A34 1.89691 0.00002 0.00004 -0.00038 -0.00034 1.89656 A35 1.89815 -0.00004 0.00006 -0.00026 -0.00020 1.89795 A36 1.88405 -0.00002 0.00008 -0.00017 -0.00009 1.88396 A37 1.89385 0.00013 -0.00035 0.00187 0.00153 1.89537 A38 1.94888 -0.00067 -0.00071 -0.00026 -0.00096 1.94791 D1 0.99050 0.00011 0.00021 -0.00109 -0.00087 0.98963 D2 -3.13121 -0.00006 0.00026 -0.00357 -0.00330 -3.13452 D3 -1.11290 0.00001 0.00022 -0.00238 -0.00216 -1.11506 D4 -1.09682 0.00006 0.00018 -0.00173 -0.00155 -1.09836 D5 1.06466 -0.00010 0.00024 -0.00421 -0.00398 1.06068 D6 3.08297 -0.00003 0.00019 -0.00303 -0.00283 3.08013 D7 3.08637 0.00007 0.00021 -0.00162 -0.00141 3.08495 D8 -1.03535 -0.00009 0.00026 -0.00410 -0.00384 -1.03919 D9 0.98296 -0.00002 0.00021 -0.00292 -0.00270 0.98026 D10 0.98460 -0.00001 0.00030 -0.00621 -0.00590 0.97869 D11 -1.01931 -0.00003 0.00010 -0.00604 -0.00593 -1.02525 D12 3.13955 -0.00007 0.00010 -0.00687 -0.00677 3.13278 D13 -1.15874 -0.00007 0.00013 -0.00543 -0.00531 -1.16405 D14 3.12054 -0.00009 -0.00007 -0.00526 -0.00533 3.11520 D15 0.99621 -0.00012 -0.00007 -0.00610 -0.00617 0.99004 D16 3.08512 0.00012 0.00036 -0.00374 -0.00338 3.08174 D17 1.08120 0.00010 0.00016 -0.00357 -0.00340 1.07780 D18 -1.04312 0.00006 0.00016 -0.00440 -0.00424 -1.04736 D19 -1.17280 0.00005 0.00065 0.00002 0.00067 -1.17213 D20 3.00496 0.00010 0.00069 0.00079 0.00147 3.00643 D21 0.92331 0.00007 0.00066 0.00043 0.00109 0.92440 D22 0.96248 0.00000 0.00077 -0.00117 -0.00040 0.96209 D23 -1.14294 0.00005 0.00080 -0.00040 0.00040 -1.14254 D24 3.05860 0.00003 0.00078 -0.00076 0.00002 3.05861 D25 3.04738 -0.00011 0.00059 -0.00250 -0.00191 3.04547 D26 0.94196 -0.00006 0.00062 -0.00174 -0.00112 0.94084 D27 -1.13969 -0.00008 0.00059 -0.00210 -0.00150 -1.14119 D28 0.88143 -0.00001 -0.00031 0.00444 0.00413 0.88556 D29 -1.21873 -0.00007 -0.00036 0.00321 0.00284 -1.21588 D30 2.95352 0.00020 -0.00019 0.00606 0.00587 2.95939 D31 0.87105 0.00004 0.00041 0.00240 0.00281 0.87387 D32 -1.18789 0.00008 0.00031 0.00343 0.00374 -1.18415 D33 2.97304 -0.00003 0.00029 0.00165 0.00194 2.97499 D34 3.01687 -0.00004 0.00019 0.00150 0.00169 3.01856 D35 0.95793 0.00000 0.00009 0.00252 0.00261 0.96055 D36 -1.16432 -0.00011 0.00007 0.00075 0.00081 -1.16351 D37 -1.23929 0.00007 0.00043 0.00209 0.00252 -1.23677 D38 2.98495 0.00011 0.00034 0.00311 0.00345 2.98840 D39 0.86270 0.00000 0.00031 0.00134 0.00165 0.86435 D40 -3.11921 0.00006 0.00002 0.00026 0.00027 -3.11894 D41 -0.95269 0.00001 0.00044 -0.00190 -0.00146 -0.95415 D42 1.06820 -0.00011 0.00013 -0.00273 -0.00259 1.06561 D43 -0.99966 0.00006 -0.00006 -0.00013 -0.00019 -0.99985 D44 1.16686 0.00002 0.00036 -0.00229 -0.00193 1.16493 D45 -3.09543 -0.00011 0.00005 -0.00311 -0.00306 -3.09849 D46 1.01362 0.00008 0.00001 -0.00042 -0.00041 1.01322 D47 -3.10304 0.00003 0.00043 -0.00257 -0.00214 -3.10518 D48 -1.08215 -0.00009 0.00012 -0.00340 -0.00328 -1.08543 D49 1.24258 -0.00012 0.00064 -0.00956 -0.00892 1.23366 D50 -0.90356 -0.00009 0.00076 -0.01094 -0.01018 -0.91374 D51 -2.93090 0.00002 0.00066 -0.00958 -0.00892 -2.93982 Item Value Threshold Converged? Maximum Force 0.000675 0.000450 NO RMS Force 0.000204 0.000300 YES Maximum Displacement 0.022817 0.001800 NO RMS Displacement 0.005298 0.001200 NO Predicted change in Energy=-1.042664D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.499672 -0.259088 2.015976 2 6 0 2.553212 0.481246 1.213913 3 1 0 2.227663 1.437859 1.623230 4 1 0 3.591761 0.573686 0.897812 5 6 0 1.679567 0.066114 0.033448 6 6 0 0.234402 -0.138761 0.511562 7 1 0 -0.110752 0.777484 0.995010 8 1 0 0.246587 -0.910348 1.289778 9 6 0 -0.742929 -0.545821 -0.583837 10 1 0 -0.333033 -1.387122 -1.145948 11 1 0 -0.892923 0.268960 -1.292675 12 6 0 -2.096862 -0.961237 -0.053075 13 1 0 -2.770497 -1.269120 -0.851242 14 1 0 -2.020284 -1.752347 0.692786 15 6 0 1.769293 1.098517 -1.081134 16 1 0 1.316216 2.039616 -0.769225 17 1 0 1.260364 0.746843 -1.976796 18 1 0 2.812324 1.280120 -1.337278 19 8 0 2.180092 -1.148307 -0.532334 20 1 0 2.298242 -1.787503 0.171713 21 8 0 -2.748817 0.117866 0.663799 22 8 0 -3.138216 1.061670 -0.142036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092825 0.000000 3 H 1.762915 1.090244 0.000000 4 H 1.771006 1.089518 1.770252 0.000000 5 C 2.169964 1.526134 2.170138 2.158991 0.000000 6 C 2.721982 2.500917 2.773919 3.453785 1.535926 7 H 2.988505 2.689308 2.509768 3.709391 2.153112 8 H 2.455177 2.694960 3.090296 3.680515 2.141326 9 C 4.166017 3.892469 4.198874 4.715731 2.573712 10 H 4.392544 4.170150 4.712327 4.840014 2.748351 11 H 4.768198 4.266603 4.427966 5.000349 2.901286 12 C 5.089412 5.030826 5.221799 5.968301 3.914634 13 H 6.084060 5.972481 6.199383 6.850800 4.729546 14 H 4.940714 5.116383 5.393347 6.078447 4.174976 15 C 3.459571 2.502557 2.763845 2.740997 1.521907 16 H 3.800257 2.809183 2.629960 3.179004 2.161254 17 H 4.300001 3.452915 3.791221 3.705236 2.163378 18 H 3.702867 2.685873 3.021807 2.470263 2.153100 19 O 2.717853 2.417444 3.367043 2.646392 1.430193 20 H 2.403733 2.509663 3.537632 2.788481 1.959023 21 O 5.432965 5.342863 5.237198 6.361248 4.473322 22 O 6.179579 5.879442 5.661301 6.827298 4.922698 6 7 8 9 10 6 C 0.000000 7 H 1.091952 0.000000 8 H 1.095954 1.750245 0.000000 9 C 1.523408 2.154888 2.149989 0.000000 10 H 2.151215 3.052643 2.548732 1.091682 0.000000 11 H 2.166188 2.470606 3.059136 1.090330 1.754313 12 C 2.535760 2.840118 2.701407 1.512420 2.118217 13 H 3.487745 3.830337 3.716918 2.169263 2.458049 14 H 2.778509 3.183976 2.490796 2.171890 2.522131 15 C 2.534448 2.819220 3.460548 3.043421 3.256129 16 H 2.748829 2.596486 3.753117 3.310428 3.821580 17 H 2.833517 3.273000 3.800596 2.761249 2.789808 18 H 3.475214 3.773139 4.275813 4.067131 4.128445 19 O 2.427882 3.359973 2.667425 2.984911 2.597952 20 H 2.663321 3.613894 2.495748 3.370660 2.969873 21 O 2.998105 2.739377 3.228237 2.453704 3.372860 22 O 3.639063 3.246410 4.170831 2.918324 3.856613 11 12 13 14 15 11 H 0.000000 12 C 2.121194 0.000000 13 H 2.466949 1.088874 0.000000 14 H 3.049374 1.089967 1.783354 0.000000 15 C 2.796482 4.499628 5.125256 5.063113 0.000000 16 H 2.879152 4.600771 5.258867 5.258202 1.090060 17 H 2.309337 4.229564 4.645301 4.912766 1.088529 18 H 3.841001 5.547339 6.156521 6.055668 1.089267 19 O 3.468456 4.307786 4.962321 4.416892 2.349076 20 H 4.069031 4.477744 5.196853 4.349991 3.190380 21 O 2.700919 1.450316 2.054154 2.007311 4.941638 22 O 2.644560 2.276946 2.463893 3.140922 4.996689 16 17 18 19 20 16 H 0.000000 17 H 1.769917 0.000000 18 H 1.771399 1.761235 0.000000 19 O 3.311382 2.554205 2.635320 0.000000 20 H 4.061598 3.480832 3.457115 0.958235 0.000000 21 O 4.719235 4.841682 6.023407 5.227626 5.417138 22 O 4.603445 4.776292 6.073322 5.772411 6.145836 21 22 21 O 0.000000 22 O 1.300680 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 -2.480425 0.159118 2.029208 2 6 0 -2.535755 -0.542783 1.193421 3 1 0 -2.206707 -1.516896 1.556001 4 1 0 -3.575386 -0.622462 0.877402 5 6 0 -1.667672 -0.070730 0.030372 6 6 0 -0.220995 0.114504 0.511916 7 1 0 0.127877 -0.822731 0.950367 8 1 0 -0.231546 0.848605 1.325611 9 6 0 0.751131 0.574713 -0.566949 10 1 0 0.337347 1.440648 -1.087246 11 1 0 0.899853 -0.205505 -1.313916 12 6 0 2.106380 0.967584 -0.022552 13 1 0 2.776200 1.314099 -0.807991 14 1 0 2.031267 1.722572 0.759994 15 6 0 -1.759876 -1.049754 -1.131183 16 1 0 -1.303724 -2.003516 -0.865674 17 1 0 -1.255237 -0.655260 -2.011301 18 1 0 -2.803575 -1.221327 -1.391489 19 8 0 -2.172823 1.167892 -0.475684 20 1 0 -2.289380 1.773012 0.258112 21 8 0 2.763304 -0.142655 0.640198 22 8 0 3.151289 -1.046681 -0.210668 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1024185 0.7333051 0.7120930 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 487.8958015382 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 = 487.8811853699 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.63D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r037-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.004954 0.000054 0.000055 Ang= -0.57 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) = -462.046552349 A.U. after 14 cycles NFock= 14 Conv=0.30D-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 -0.000012949 -0.000045471 -0.000002552 2 6 -0.000062293 -0.000020796 -0.000025311 3 1 -0.000032126 0.000026890 -0.000031047 4 1 0.000047952 -0.000010819 -0.000050621 5 6 0.000055466 -0.000223507 -0.000103349 6 6 -0.000106887 0.000060471 0.000085714 7 1 -0.000016308 0.000033125 0.000004795 8 1 0.000003913 -0.000024759 0.000023584 9 6 0.000020001 0.000027139 -0.000082705 10 1 -0.000031262 -0.000080686 -0.000000383 11 1 -0.000003363 -0.000001572 0.000037589 12 6 0.000080945 0.000139192 0.000115324 13 1 -0.000010919 -0.000034022 -0.000069188 14 1 0.000015881 -0.000035182 0.000022143 15 6 0.000048665 0.000014673 0.000015176 16 1 -0.000018874 0.000033234 0.000027985 17 1 0.000006152 -0.000048727 -0.000005962 18 1 0.000047214 0.000015960 -0.000002201 19 8 0.000026617 0.000303586 -0.000069286 20 1 -0.000052704 -0.000060449 0.000125551 21 8 0.000106592 -0.000459681 0.000303948 22 8 -0.000111715 0.000391402 -0.000319204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000459681 RMS 0.000115486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000515612 RMS 0.000065583 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= -1.06D-05 DEPred=-1.04D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.85D-02 DXNew= 5.6717D-01 8.5373D-02 Trust test= 1.02D+00 RLast= 2.85D-02 DXMaxT set to 3.37D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00244 0.00292 0.00318 0.00346 0.00474 Eigenvalues --- 0.00680 0.01058 0.03305 0.03513 0.04309 Eigenvalues --- 0.04760 0.04857 0.04917 0.05332 0.05517 Eigenvalues --- 0.05564 0.05567 0.05658 0.06017 0.06861 Eigenvalues --- 0.08477 0.08630 0.11748 0.12182 0.12416 Eigenvalues --- 0.13955 0.15869 0.15967 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16147 0.16450 0.16652 Eigenvalues --- 0.21607 0.21985 0.22506 0.26787 0.28567 Eigenvalues --- 0.29182 0.29612 0.30172 0.31035 0.33600 Eigenvalues --- 0.33888 0.33988 0.34047 0.34154 0.34228 Eigenvalues --- 0.34267 0.34305 0.34344 0.34380 0.34441 Eigenvalues --- 0.34786 0.37281 0.38658 0.53687 0.59959 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-8.46344608D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97519 0.02696 -0.00215 Iteration 1 RMS(Cart)= 0.00329562 RMS(Int)= 0.00000402 Iteration 2 RMS(Cart)= 0.00000758 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06514 0.00003 -0.00002 0.00018 0.00016 2.06530 R2 2.06026 0.00002 -0.00002 0.00015 0.00013 2.06039 R3 2.05889 0.00006 -0.00001 0.00023 0.00022 2.05911 R4 2.88398 -0.00013 -0.00005 -0.00007 -0.00012 2.88386 R5 2.90248 0.00009 0.00000 0.00038 0.00038 2.90286 R6 2.87599 -0.00001 -0.00002 0.00016 0.00013 2.87612 R7 2.70267 -0.00024 0.00002 -0.00083 -0.00081 2.70187 R8 2.06349 0.00003 -0.00002 0.00018 0.00017 2.06366 R9 2.07105 0.00003 -0.00002 0.00023 0.00021 2.07126 R10 2.87882 -0.00003 -0.00002 0.00002 0.00000 2.87883 R11 2.06298 0.00005 -0.00002 0.00023 0.00022 2.06320 R12 2.06042 -0.00002 -0.00003 0.00007 0.00005 2.06047 R13 2.85806 -0.00005 -0.00004 0.00013 0.00009 2.85815 R14 2.05767 0.00007 -0.00003 0.00039 0.00036 2.05803 R15 2.05974 0.00004 -0.00001 0.00016 0.00015 2.05989 R16 2.74070 -0.00005 0.00004 -0.00050 -0.00046 2.74024 R17 2.05992 0.00004 -0.00001 0.00019 0.00018 2.06009 R18 2.05702 0.00002 -0.00002 0.00018 0.00016 2.05718 R19 2.05842 0.00005 -0.00002 0.00023 0.00022 2.05863 R20 1.81080 0.00013 -0.00002 0.00032 0.00030 1.81110 R21 2.45793 0.00052 0.00003 0.00043 0.00045 2.45838 A1 1.87994 0.00005 0.00000 0.00032 0.00033 1.88026 A2 1.89348 0.00003 0.00001 0.00007 0.00007 1.89356 A3 1.93411 -0.00003 -0.00001 -0.00008 -0.00010 1.93402 A4 1.89559 0.00004 0.00001 0.00018 0.00018 1.89577 A5 1.93707 -0.00005 -0.00002 -0.00009 -0.00011 1.93695 A6 1.92233 -0.00004 0.00002 -0.00037 -0.00035 1.92199 A7 1.91148 -0.00004 0.00000 -0.00033 -0.00033 1.91115 A8 1.92645 -0.00003 -0.00003 -0.00020 -0.00023 1.92623 A9 1.91413 0.00000 -0.00005 0.00000 -0.00006 1.91407 A10 1.95404 0.00007 0.00006 0.00028 0.00034 1.95438 A11 1.91683 0.00002 0.00000 0.00036 0.00037 1.91720 A12 1.83969 -0.00002 0.00002 -0.00010 -0.00008 1.83961 A13 1.90001 0.00001 0.00000 0.00026 0.00027 1.90028 A14 1.88020 -0.00001 -0.00001 -0.00020 -0.00022 1.87998 A15 1.99923 -0.00001 0.00006 -0.00032 -0.00026 1.99897 A16 1.85447 0.00000 0.00000 0.00004 0.00003 1.85450 A17 1.91747 0.00001 -0.00001 0.00034 0.00033 1.91780 A18 1.90667 -0.00001 -0.00004 -0.00010 -0.00014 1.90653 A19 1.91270 0.00005 0.00000 0.00030 0.00030 1.91299 A20 1.93482 0.00000 0.00001 -0.00004 -0.00003 1.93479 A21 1.97727 -0.00004 0.00001 -0.00031 -0.00030 1.97697 A22 1.86794 0.00001 0.00001 0.00030 0.00031 1.86826 A23 1.88089 -0.00004 0.00002 -0.00067 -0.00065 1.88024 A24 1.88625 0.00003 -0.00004 0.00043 0.00039 1.88664 A25 1.95438 -0.00007 0.00002 -0.00065 -0.00063 1.95375 A26 1.95693 0.00000 -0.00002 0.00005 0.00003 1.95696 A27 1.95144 0.00006 -0.00003 0.00061 0.00058 1.95202 A28 1.91755 0.00002 0.00002 -0.00024 -0.00023 1.91732 A29 1.86984 0.00001 -0.00005 0.00048 0.00044 1.87027 A30 1.80635 -0.00002 0.00006 -0.00019 -0.00013 1.80622 A31 1.93008 -0.00001 0.00001 -0.00007 -0.00007 1.93001 A32 1.93465 -0.00005 0.00001 -0.00036 -0.00034 1.93430 A33 1.91959 0.00001 -0.00003 0.00021 0.00019 1.91978 A34 1.89656 0.00004 0.00001 0.00020 0.00021 1.89677 A35 1.89795 0.00000 0.00000 -0.00001 0.00000 1.89795 A36 1.88396 0.00002 0.00000 0.00002 0.00002 1.88398 A37 1.89537 -0.00011 -0.00002 -0.00036 -0.00038 1.89499 A38 1.94791 -0.00001 0.00006 -0.00015 -0.00009 1.94782 D1 0.98963 -0.00001 0.00001 -0.00058 -0.00057 0.98906 D2 -3.13452 0.00003 0.00007 -0.00059 -0.00052 -3.13504 D3 -1.11506 -0.00001 0.00004 -0.00082 -0.00078 -1.11584 D4 -1.09836 -0.00002 0.00003 -0.00087 -0.00084 -1.09920 D5 1.06068 0.00002 0.00009 -0.00088 -0.00079 1.05988 D6 3.08013 -0.00002 0.00006 -0.00111 -0.00105 3.07908 D7 3.08495 -0.00002 0.00003 -0.00079 -0.00077 3.08419 D8 -1.03919 0.00003 0.00008 -0.00080 -0.00072 -1.03991 D9 0.98026 -0.00002 0.00006 -0.00104 -0.00098 0.97929 D10 0.97869 0.00001 0.00013 0.00485 0.00498 0.98367 D11 -1.02525 0.00001 0.00014 0.00478 0.00492 -1.02033 D12 3.13278 0.00003 0.00016 0.00527 0.00543 3.13821 D13 -1.16405 0.00002 0.00013 0.00514 0.00527 -1.15877 D14 3.11520 0.00002 0.00014 0.00507 0.00521 3.12041 D15 0.99004 0.00004 0.00016 0.00557 0.00572 0.99576 D16 3.08174 -0.00001 0.00007 0.00486 0.00493 3.08667 D17 1.07780 -0.00001 0.00008 0.00479 0.00487 1.08267 D18 -1.04736 0.00001 0.00010 0.00529 0.00538 -1.04198 D19 -1.17213 -0.00001 -0.00005 -0.00216 -0.00221 -1.17434 D20 3.00643 -0.00001 -0.00007 -0.00214 -0.00221 3.00423 D21 0.92440 -0.00001 -0.00006 -0.00208 -0.00214 0.92226 D22 0.96209 -0.00003 -0.00003 -0.00253 -0.00256 0.95953 D23 -1.14254 -0.00004 -0.00005 -0.00251 -0.00255 -1.14509 D24 3.05861 -0.00003 -0.00004 -0.00245 -0.00249 3.05613 D25 3.04547 0.00002 0.00002 -0.00200 -0.00198 3.04349 D26 0.94084 0.00001 0.00000 -0.00198 -0.00198 0.93887 D27 -1.14119 0.00002 0.00001 -0.00192 -0.00191 -1.14310 D28 0.88556 0.00003 -0.00009 0.00347 0.00338 0.88894 D29 -1.21588 0.00007 -0.00005 0.00364 0.00359 -1.21229 D30 2.95939 -0.00001 -0.00014 0.00318 0.00304 2.96243 D31 0.87387 0.00001 -0.00009 -0.00096 -0.00105 0.87282 D32 -1.18415 -0.00003 -0.00011 -0.00149 -0.00160 -1.18575 D33 2.97499 -0.00003 -0.00006 -0.00181 -0.00187 2.97312 D34 3.01856 0.00003 -0.00005 -0.00058 -0.00063 3.01793 D35 0.96055 -0.00001 -0.00007 -0.00111 -0.00118 0.95936 D36 -1.16351 -0.00002 -0.00002 -0.00143 -0.00145 -1.16496 D37 -1.23677 0.00003 -0.00008 -0.00040 -0.00049 -1.23725 D38 2.98840 -0.00001 -0.00010 -0.00093 -0.00103 2.98737 D39 0.86435 -0.00001 -0.00006 -0.00125 -0.00131 0.86305 D40 -3.11894 0.00000 -0.00001 -0.00042 -0.00043 -3.11936 D41 -0.95415 -0.00003 0.00002 -0.00120 -0.00119 -0.95534 D42 1.06561 -0.00001 0.00006 -0.00101 -0.00096 1.06465 D43 -0.99985 0.00001 0.00001 -0.00071 -0.00070 -1.00055 D44 1.16493 -0.00002 0.00003 -0.00149 -0.00146 1.16348 D45 -3.09849 0.00000 0.00007 -0.00130 -0.00123 -3.09972 D46 1.01322 0.00002 0.00001 -0.00048 -0.00047 1.01274 D47 -3.10518 -0.00001 0.00003 -0.00126 -0.00123 -3.10641 D48 -1.08543 0.00000 0.00008 -0.00108 -0.00100 -1.08643 D49 1.23366 -0.00006 0.00019 -0.00607 -0.00588 1.22778 D50 -0.91374 -0.00002 0.00022 -0.00598 -0.00576 -0.91950 D51 -2.93982 -0.00003 0.00019 -0.00581 -0.00562 -2.94544 Item Value Threshold Converged? Maximum Force 0.000516 0.000450 NO RMS Force 0.000066 0.000300 YES Maximum Displacement 0.011964 0.001800 NO RMS Displacement 0.003296 0.001200 NO Predicted change in Energy=-1.515556D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.497877 -0.261691 2.015058 2 6 0 2.553205 0.479401 1.213699 3 1 0 2.229598 1.436497 1.623610 4 1 0 3.592060 0.569711 0.897584 5 6 0 1.679014 0.067203 0.032691 6 6 0 0.233430 -0.135836 0.510969 7 1 0 -0.112086 0.782084 0.991169 8 1 0 0.245409 -0.904852 1.291884 9 6 0 -0.743075 -0.547170 -0.583570 10 1 0 -0.332469 -1.390018 -1.143062 11 1 0 -0.893813 0.265457 -1.294759 12 6 0 -2.096450 -0.962996 -0.051577 13 1 0 -2.769469 -1.273523 -0.849496 14 1 0 -2.018861 -1.752827 0.695653 15 6 0 1.770779 1.101071 -1.080463 16 1 0 1.317241 2.041881 -0.768029 17 1 0 1.263195 0.750272 -1.977332 18 1 0 2.814317 1.282962 -1.334817 19 8 0 2.177685 -1.146801 -0.534542 20 1 0 2.291911 -1.787961 0.168580 21 8 0 -2.749851 0.116105 0.663485 22 8 0 -3.134565 1.061360 -0.143287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092911 0.000000 3 H 1.763249 1.090312 0.000000 4 H 1.771219 1.089635 1.770519 0.000000 5 C 2.169904 1.526072 2.170052 2.158772 0.000000 6 C 2.721367 2.500740 2.773965 3.453645 1.536128 7 H 2.991608 2.691637 2.512313 3.711409 2.153549 8 H 2.451581 2.692247 3.086902 3.678299 2.141421 9 C 4.163908 3.892234 4.200400 4.715362 2.573665 10 H 4.388359 4.168473 4.712520 4.838047 2.748082 11 H 4.768263 4.268497 4.432144 5.002199 2.901874 12 C 5.086320 5.029983 5.222883 5.967349 3.914402 13 H 6.080658 5.971631 6.200897 6.849733 4.729144 14 H 4.936115 5.114196 5.392800 6.075969 4.174483 15 C 3.459485 2.502367 2.763156 2.740817 1.521978 16 H 3.800778 2.810017 2.630365 3.180621 2.161339 17 H 4.299731 3.452561 3.790992 3.704235 2.163258 18 H 3.702397 2.684925 3.019562 2.469256 2.153383 19 O 2.717794 2.417002 3.366562 2.645346 1.429767 20 H 2.404454 2.510275 3.538096 2.789346 1.958505 21 O 5.432138 5.343887 5.240247 6.362421 4.473829 22 O 6.175218 5.876293 5.660114 6.824414 4.918319 6 7 8 9 10 6 C 0.000000 7 H 1.092040 0.000000 8 H 1.096064 1.750425 0.000000 9 C 1.523409 2.155195 2.149968 0.000000 10 H 2.151519 3.053119 2.549174 1.091797 0.000000 11 H 2.166187 2.470520 3.059113 1.090356 1.754627 12 C 2.535546 2.840832 2.700476 1.512465 2.117857 13 H 3.487491 3.830829 3.716303 2.169003 2.457380 14 H 2.778773 3.185733 2.490275 2.172015 2.521194 15 C 2.534962 2.817550 3.460998 3.046812 3.260843 16 H 2.748260 2.593229 3.751707 3.313928 3.826242 17 H 2.835004 3.271759 3.803038 2.766054 2.796962 18 H 3.475757 3.771593 4.276140 4.070478 4.133262 19 O 2.428018 3.360274 2.669844 2.982080 2.594287 20 H 2.661595 3.613998 2.495970 3.363990 2.960766 21 O 2.997783 2.740203 3.226270 2.454023 3.372796 22 O 3.633830 3.240427 4.165325 2.915552 3.854938 11 12 13 14 15 11 H 0.000000 12 C 2.121541 0.000000 13 H 2.466739 1.089062 0.000000 14 H 3.049745 1.090048 1.783432 0.000000 15 C 2.800754 4.502714 5.128926 5.065638 0.000000 16 H 2.884768 4.603898 5.263054 5.260395 1.090154 17 H 2.313793 4.234506 4.650821 4.917545 1.088612 18 H 3.845406 5.550375 6.160341 6.057923 1.089381 19 O 3.465040 4.305261 4.958788 4.414935 2.348730 20 H 4.062847 4.470654 5.188322 4.343017 3.190328 21 O 2.702204 1.450071 2.054401 2.007059 4.944452 22 O 2.642030 2.276864 2.466516 3.141379 4.994224 16 17 18 19 20 16 H 0.000000 17 H 1.770195 0.000000 18 H 1.771565 1.761409 0.000000 19 O 3.310978 2.552807 2.636188 0.000000 20 H 4.061393 3.479343 3.458855 0.958392 0.000000 21 O 4.722191 4.845681 6.026170 5.225975 5.412002 22 O 4.601120 4.775018 6.071083 5.766200 6.136981 21 22 21 O 0.000000 22 O 1.300920 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 -2.478000 0.170686 2.028719 2 6 0 -2.535810 -0.534899 1.196095 3 1 0 -2.209301 -1.508475 1.562597 4 1 0 -3.575882 -0.612823 0.880684 5 6 0 -1.667126 -0.070455 0.030515 6 6 0 -0.219782 0.113605 0.511144 7 1 0 0.128884 -0.823861 0.949481 8 1 0 -0.229398 0.847882 1.324840 9 6 0 0.751582 0.573567 -0.568514 10 1 0 0.337583 1.439391 -1.089065 11 1 0 0.900305 -0.207120 -1.315030 12 6 0 2.106685 0.967743 -0.024574 13 1 0 2.775943 1.313655 -0.811019 14 1 0 2.031291 1.724190 0.756650 15 6 0 -1.762333 -1.055017 -1.126200 16 1 0 -1.306328 -2.007896 -0.856914 17 1 0 -1.258976 -0.664797 -2.009057 18 1 0 -2.806714 -1.227130 -1.383876 19 8 0 -2.169676 1.166387 -0.481245 20 1 0 -2.281711 1.776172 0.249594 21 8 0 2.764424 -0.140540 0.640100 22 8 0 3.146878 -1.049240 -0.208656 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1012361 0.7337959 0.7124923 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 487.9356519557 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 = 487.9210338896 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.64D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r037-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001903 -0.000103 0.000295 Ang= 0.22 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.046553512 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000003125 0.000013773 -0.000031598 2 6 0.000011882 0.000000344 0.000001700 3 1 -0.000007295 -0.000018517 -0.000018288 4 1 -0.000019026 0.000002965 0.000000210 5 6 -0.000020272 0.000005967 -0.000020011 6 6 -0.000004886 -0.000017043 0.000030132 7 1 0.000020543 -0.000027761 -0.000025345 8 1 -0.000009072 0.000011771 -0.000017573 9 6 -0.000005712 0.000008457 -0.000036878 10 1 -0.000017902 0.000021970 0.000032206 11 1 0.000001041 -0.000039064 0.000037376 12 6 0.000062189 0.000017640 -0.000042756 13 1 0.000006685 0.000009541 0.000030313 14 1 0.000021763 0.000006533 -0.000016087 15 6 -0.000035393 0.000029408 -0.000001227 16 1 0.000017764 -0.000017691 -0.000006637 17 1 0.000002623 -0.000005818 0.000026986 18 1 -0.000024489 -0.000014140 0.000011196 19 8 0.000084738 -0.000006616 0.000048313 20 1 -0.000031980 0.000004278 -0.000009921 21 8 0.000029474 -0.000225821 0.000185118 22 8 -0.000085801 0.000239826 -0.000177229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239826 RMS 0.000057544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000309818 RMS 0.000035989 Search for a local minimum. Step number 5 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.16D-06 DEPred=-1.52D-06 R= 7.67D-01 TightC=F SS= 1.41D+00 RLast= 2.13D-02 DXNew= 5.6717D-01 6.4019D-02 Trust test= 7.67D-01 RLast= 2.13D-02 DXMaxT set to 3.37D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00275 0.00303 0.00320 0.00415 0.00435 Eigenvalues --- 0.00554 0.01019 0.03446 0.03520 0.04274 Eigenvalues --- 0.04758 0.04832 0.04913 0.05320 0.05517 Eigenvalues --- 0.05567 0.05570 0.05657 0.06020 0.06819 Eigenvalues --- 0.08462 0.08628 0.11744 0.12153 0.12415 Eigenvalues --- 0.14092 0.15779 0.15993 0.15996 0.16000 Eigenvalues --- 0.16000 0.16075 0.16161 0.16414 0.16938 Eigenvalues --- 0.21072 0.22051 0.22525 0.26823 0.28666 Eigenvalues --- 0.29192 0.29674 0.30614 0.31375 0.33610 Eigenvalues --- 0.33962 0.34042 0.34104 0.34180 0.34238 Eigenvalues --- 0.34270 0.34303 0.34349 0.34440 0.34534 Eigenvalues --- 0.35797 0.37664 0.38727 0.52490 0.58452 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.59880674D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92964 0.10750 -0.03698 -0.00016 Iteration 1 RMS(Cart)= 0.00258055 RMS(Int)= 0.00000388 Iteration 2 RMS(Cart)= 0.00000417 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06530 -0.00003 0.00001 -0.00001 0.00000 2.06530 R2 2.06039 -0.00002 0.00001 0.00000 0.00001 2.06040 R3 2.05911 -0.00002 0.00000 0.00005 0.00005 2.05916 R4 2.88386 -0.00004 0.00009 -0.00016 -0.00007 2.88379 R5 2.90286 -0.00002 -0.00001 0.00015 0.00015 2.90301 R6 2.87612 -0.00003 0.00004 -0.00001 0.00003 2.87615 R7 2.70187 0.00001 0.00001 -0.00031 -0.00029 2.70157 R8 2.06366 -0.00004 0.00001 -0.00004 -0.00003 2.06363 R9 2.07126 -0.00002 0.00002 0.00003 0.00005 2.07131 R10 2.87883 -0.00003 0.00003 -0.00005 -0.00002 2.87880 R11 2.06320 -0.00004 0.00001 -0.00002 -0.00001 2.06319 R12 2.06047 -0.00005 0.00003 -0.00012 -0.00009 2.06038 R13 2.85815 -0.00005 0.00006 -0.00009 -0.00003 2.85812 R14 2.05803 -0.00003 0.00002 0.00007 0.00009 2.05812 R15 2.05989 -0.00001 0.00000 0.00003 0.00003 2.05993 R16 2.74024 0.00004 -0.00004 -0.00007 -0.00011 2.74013 R17 2.06009 -0.00002 0.00000 0.00001 0.00002 2.06011 R18 2.05718 -0.00002 0.00002 0.00001 0.00003 2.05721 R19 2.05863 -0.00003 0.00001 0.00002 0.00003 2.05866 R20 1.81110 -0.00001 0.00000 0.00010 0.00011 1.81121 R21 2.45838 0.00031 -0.00010 0.00064 0.00053 2.45892 A1 1.88026 0.00001 -0.00003 0.00021 0.00018 1.88044 A2 1.89356 0.00001 -0.00002 0.00006 0.00003 1.89359 A3 1.93402 -0.00001 0.00003 -0.00008 -0.00005 1.93397 A4 1.89577 0.00001 -0.00002 0.00012 0.00009 1.89587 A5 1.93695 -0.00002 0.00004 -0.00016 -0.00012 1.93684 A6 1.92199 0.00000 0.00000 -0.00013 -0.00013 1.92185 A7 1.91115 0.00002 0.00002 -0.00011 -0.00009 1.91106 A8 1.92623 0.00001 0.00004 -0.00016 -0.00012 1.92611 A9 1.91407 -0.00003 0.00008 -0.00022 -0.00014 1.91393 A10 1.95438 -0.00004 -0.00011 -0.00009 -0.00020 1.95418 A11 1.91720 0.00003 -0.00003 0.00043 0.00041 1.91760 A12 1.83961 0.00002 -0.00001 0.00017 0.00016 1.83977 A13 1.90028 -0.00001 -0.00002 -0.00015 -0.00018 1.90010 A14 1.87998 0.00001 0.00003 0.00018 0.00021 1.88020 A15 1.99897 -0.00001 -0.00005 -0.00011 -0.00016 1.99881 A16 1.85450 0.00000 -0.00001 0.00006 0.00005 1.85455 A17 1.91780 -0.00001 -0.00001 -0.00014 -0.00015 1.91765 A18 1.90653 0.00001 0.00006 0.00018 0.00024 1.90677 A19 1.91299 0.00000 -0.00002 0.00012 0.00011 1.91310 A20 1.93479 0.00000 -0.00001 -0.00003 -0.00004 1.93475 A21 1.97697 0.00002 0.00002 -0.00005 -0.00003 1.97694 A22 1.86826 0.00001 -0.00004 0.00020 0.00015 1.86841 A23 1.88024 -0.00001 0.00002 -0.00031 -0.00029 1.87995 A24 1.88664 -0.00001 0.00003 0.00007 0.00011 1.88675 A25 1.95375 0.00000 0.00002 -0.00023 -0.00021 1.95354 A26 1.95696 -0.00004 0.00001 -0.00023 -0.00023 1.95673 A27 1.95202 0.00007 0.00002 0.00059 0.00060 1.95262 A28 1.91732 0.00001 -0.00002 -0.00015 -0.00017 1.91715 A29 1.87027 -0.00003 0.00004 0.00005 0.00009 1.87036 A30 1.80622 -0.00001 -0.00006 0.00000 -0.00006 1.80616 A31 1.93001 0.00001 0.00000 0.00006 0.00006 1.93007 A32 1.93430 -0.00002 0.00001 -0.00026 -0.00025 1.93406 A33 1.91978 -0.00001 0.00003 0.00000 0.00003 1.91981 A34 1.89677 0.00001 -0.00003 0.00015 0.00012 1.89689 A35 1.89795 0.00000 -0.00001 0.00001 0.00000 1.89795 A36 1.88398 0.00001 -0.00001 0.00005 0.00004 1.88402 A37 1.89499 -0.00001 0.00008 -0.00017 -0.00009 1.89491 A38 1.94782 0.00004 -0.00003 0.00023 0.00020 1.94803 D1 0.98906 0.00002 0.00001 0.00097 0.00097 0.99003 D2 -3.13504 -0.00001 -0.00009 0.00067 0.00058 -3.13446 D3 -1.11584 0.00000 -0.00003 0.00065 0.00062 -1.11522 D4 -1.09920 0.00002 0.00000 0.00085 0.00086 -1.09835 D5 1.05988 -0.00001 -0.00009 0.00056 0.00046 1.06035 D6 3.07908 0.00000 -0.00003 0.00053 0.00050 3.07958 D7 3.08419 0.00002 0.00000 0.00090 0.00090 3.08509 D8 -1.03991 -0.00001 -0.00009 0.00060 0.00051 -1.03940 D9 0.97929 0.00000 -0.00003 0.00058 0.00055 0.97983 D10 0.98367 0.00000 -0.00057 -0.00269 -0.00326 0.98041 D11 -1.02033 0.00000 -0.00057 -0.00278 -0.00334 -1.02367 D12 3.13821 -0.00002 -0.00063 -0.00307 -0.00371 3.13450 D13 -1.15877 0.00000 -0.00057 -0.00234 -0.00291 -1.16168 D14 3.12041 0.00000 -0.00056 -0.00243 -0.00299 3.11742 D15 0.99576 -0.00002 -0.00063 -0.00272 -0.00336 0.99241 D16 3.08667 -0.00001 -0.00047 -0.00277 -0.00324 3.08343 D17 1.08267 -0.00002 -0.00047 -0.00286 -0.00333 1.07935 D18 -1.04198 -0.00004 -0.00054 -0.00315 -0.00369 -1.04567 D19 -1.17434 0.00000 0.00018 -0.00008 0.00009 -1.17425 D20 3.00423 -0.00001 0.00021 -0.00014 0.00007 3.00429 D21 0.92226 0.00000 0.00019 -0.00003 0.00015 0.92242 D22 0.95953 0.00000 0.00016 -0.00041 -0.00024 0.95928 D23 -1.14509 -0.00001 0.00019 -0.00046 -0.00027 -1.14536 D24 3.05613 0.00000 0.00017 -0.00036 -0.00018 3.05594 D25 3.04349 0.00002 0.00007 0.00017 0.00024 3.04372 D26 0.93887 0.00002 0.00010 0.00012 0.00021 0.93908 D27 -1.14310 0.00002 0.00008 0.00022 0.00030 -1.14280 D28 0.88894 0.00002 -0.00008 0.00289 0.00280 0.89174 D29 -1.21229 0.00000 -0.00015 0.00290 0.00275 -1.20954 D30 2.96243 0.00003 0.00000 0.00267 0.00268 2.96510 D31 0.87282 0.00002 0.00018 0.00026 0.00043 0.87325 D32 -1.18575 0.00001 0.00025 -0.00005 0.00020 -1.18554 D33 2.97312 0.00002 0.00020 -0.00009 0.00011 2.97323 D34 3.01793 -0.00001 0.00011 -0.00014 -0.00003 3.01790 D35 0.95936 -0.00001 0.00018 -0.00044 -0.00026 0.95910 D36 -1.16496 -0.00001 0.00013 -0.00048 -0.00035 -1.16531 D37 -1.23725 0.00000 0.00013 -0.00004 0.00008 -1.23717 D38 2.98737 -0.00001 0.00020 -0.00035 -0.00015 2.98722 D39 0.86305 0.00000 0.00015 -0.00039 -0.00023 0.86281 D40 -3.11936 0.00000 0.00004 -0.00056 -0.00052 -3.11989 D41 -0.95534 -0.00001 0.00003 -0.00111 -0.00109 -0.95642 D42 1.06465 0.00000 -0.00003 -0.00088 -0.00091 1.06374 D43 -1.00055 0.00000 0.00004 -0.00066 -0.00061 -1.00116 D44 1.16348 -0.00001 0.00003 -0.00120 -0.00118 1.16230 D45 -3.09972 0.00000 -0.00003 -0.00098 -0.00100 -3.10072 D46 1.01274 0.00000 0.00002 -0.00055 -0.00053 1.01222 D47 -3.10641 -0.00001 0.00001 -0.00110 -0.00109 -3.10750 D48 -1.08643 0.00000 -0.00005 -0.00087 -0.00092 -1.08734 D49 1.22778 0.00000 0.00008 -0.00358 -0.00350 1.22428 D50 -0.91950 -0.00002 0.00002 -0.00370 -0.00367 -0.92317 D51 -2.94544 -0.00001 0.00006 -0.00355 -0.00349 -2.94893 Item Value Threshold Converged? Maximum Force 0.000310 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.010268 0.001800 NO RMS Displacement 0.002581 0.001200 NO Predicted change in Energy=-5.369310D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.498340 -0.259384 2.015704 2 6 0 2.552552 0.481129 1.213736 3 1 0 2.227263 1.438103 1.622611 4 1 0 3.591292 0.572807 0.897544 5 6 0 1.679223 0.066439 0.033010 6 6 0 0.233609 -0.137239 0.511175 7 1 0 -0.111575 0.780007 0.992866 8 1 0 0.245369 -0.907580 1.290822 9 6 0 -0.743021 -0.546095 -0.584165 10 1 0 -0.332909 -1.388149 -1.145203 11 1 0 -0.893424 0.267956 -1.293723 12 6 0 -2.096486 -0.962572 -0.052956 13 1 0 -2.769663 -1.270786 -0.851706 14 1 0 -2.018934 -1.754676 0.691893 15 6 0 1.770141 1.099185 -1.081274 16 1 0 1.315477 2.039865 -0.770058 17 1 0 1.263149 0.746584 -1.977789 18 1 0 2.813548 1.281937 -1.335608 19 8 0 2.179617 -1.147530 -0.532385 20 1 0 2.292006 -1.788419 0.171358 21 8 0 -2.749674 0.114357 0.665448 22 8 0 -3.130819 1.064390 -0.137854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092910 0.000000 3 H 1.763369 1.090317 0.000000 4 H 1.771262 1.089662 1.770604 0.000000 5 C 2.169836 1.526036 2.169940 2.158665 0.000000 6 C 2.721679 2.500694 2.773382 3.453619 1.536205 7 H 2.989681 2.689923 2.509947 3.709885 2.153477 8 H 2.453873 2.693985 3.088725 3.679867 2.141668 9 C 4.165087 3.892100 4.198749 4.715260 2.573591 10 H 4.391061 4.169494 4.712003 4.839165 2.748215 11 H 4.768067 4.267030 4.428649 5.000727 2.901610 12 C 5.087854 5.030143 5.221645 5.967551 3.914363 13 H 6.082502 5.971703 6.199161 6.849851 4.729004 14 H 4.939043 5.115627 5.393540 6.077344 4.174560 15 C 3.459373 2.502245 2.763118 2.740326 1.521992 16 H 3.800814 2.809885 2.630273 3.180015 2.161398 17 H 4.299495 3.452370 3.790856 3.703780 2.163106 18 H 3.702205 2.684877 3.019797 2.468748 2.153426 19 O 2.717195 2.416723 3.366271 2.645200 1.429611 20 H 2.404607 2.511032 3.538470 2.791214 1.958351 21 O 5.431807 5.343103 5.238165 6.361753 4.474081 22 O 6.170708 5.870920 5.652251 6.819127 4.915446 6 7 8 9 10 6 C 0.000000 7 H 1.092025 0.000000 8 H 1.096091 1.750468 0.000000 9 C 1.523397 2.155063 2.150155 0.000000 10 H 2.151582 3.053069 2.549425 1.091793 0.000000 11 H 2.166112 2.470217 3.059185 1.090308 1.754685 12 C 2.535500 2.840809 2.700564 1.512450 2.117623 13 H 3.487408 3.830617 3.716552 2.168878 2.457170 14 H 2.778977 3.186412 2.490654 2.171854 2.520307 15 C 2.534871 2.818650 3.461052 3.044675 3.257873 16 H 2.748050 2.594538 3.752306 3.310463 3.822198 17 H 2.834790 3.273495 3.802098 2.763679 2.792433 18 H 3.475738 3.772277 4.276408 4.068851 4.131078 19 O 2.428303 3.360261 2.668891 2.984329 2.597350 20 H 2.660615 3.612325 2.493552 3.365349 2.963735 21 O 2.997845 2.740412 3.225791 2.454462 3.372942 22 O 3.631050 3.236547 4.162743 2.914521 3.854608 11 12 13 14 15 11 H 0.000000 12 C 2.121571 0.000000 13 H 2.466451 1.089112 0.000000 14 H 3.049670 1.090066 1.783380 0.000000 15 C 2.798331 4.501010 5.126333 5.064163 0.000000 16 H 2.879780 4.601126 5.258845 5.258722 1.090162 17 H 2.312539 4.232416 4.647732 4.914832 1.088626 18 H 3.843378 5.549005 6.158149 6.056787 1.089395 19 O 3.467970 4.306869 4.961101 4.415350 2.348761 20 H 4.064739 4.471152 5.189903 4.342384 3.190562 21 O 2.703259 1.450012 2.054453 2.006979 4.944660 22 O 2.641265 2.277198 2.468414 3.141959 4.991059 16 17 18 19 20 16 H 0.000000 17 H 1.770290 0.000000 18 H 1.771586 1.761459 0.000000 19 O 3.310999 2.552797 2.636161 0.000000 20 H 4.061482 3.479025 3.459774 0.958449 0.000000 21 O 4.721623 4.846562 6.026352 5.227339 5.411397 22 O 4.595736 4.774234 6.067738 5.766193 6.135240 21 22 21 O 0.000000 22 O 1.301203 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 -2.477127 0.158163 2.030341 2 6 0 -2.534015 -0.542868 1.193817 3 1 0 -2.205440 -1.517919 1.554520 4 1 0 -3.574087 -0.620907 0.878344 5 6 0 -1.666807 -0.070217 0.030487 6 6 0 -0.219271 0.112552 0.511280 7 1 0 0.129481 -0.826298 0.946540 8 1 0 -0.228502 0.844344 1.327251 9 6 0 0.751643 0.575426 -0.567521 10 1 0 0.337701 1.442894 -1.085366 11 1 0 0.899905 -0.203177 -1.316233 12 6 0 2.106971 0.968033 -0.023050 13 1 0 2.775966 1.315561 -0.809075 14 1 0 2.031756 1.723132 0.759517 15 6 0 -1.761438 -1.048128 -1.131923 16 1 0 -1.303970 -2.001974 -0.868572 17 1 0 -1.259146 -0.651822 -2.012691 18 1 0 -2.805756 -1.220128 -1.389986 19 8 0 -2.171586 1.168791 -0.473342 20 1 0 -2.281612 1.774777 0.261028 21 8 0 2.765059 -0.141226 0.639521 22 8 0 3.143819 -1.050744 -0.210449 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0999322 0.7341306 0.7127271 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 487.9531001234 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 = 487.9384783961 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.63D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r037-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002257 -0.000086 -0.000034 Ang= -0.26 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.046554218 A.U. after 13 cycles NFock= 13 Conv=0.53D-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 0.000002647 0.000024747 -0.000021477 2 6 0.000032182 0.000010421 0.000005591 3 1 0.000011321 -0.000023949 -0.000004101 4 1 -0.000032405 -0.000003795 0.000022104 5 6 -0.000038270 0.000107540 0.000061862 6 6 0.000035152 -0.000011280 -0.000025900 7 1 0.000012188 -0.000026494 -0.000022392 8 1 0.000001034 0.000027738 -0.000029661 9 6 -0.000030203 -0.000007082 0.000023889 10 1 -0.000004630 0.000018343 0.000018301 11 1 0.000002284 -0.000029894 0.000031205 12 6 0.000027115 -0.000045803 -0.000096402 13 1 0.000009169 0.000020101 0.000047611 14 1 -0.000000482 0.000025356 -0.000012743 15 6 -0.000019532 -0.000007071 -0.000023679 16 1 0.000014579 -0.000027850 -0.000009974 17 1 0.000017303 0.000020733 0.000023892 18 1 -0.000033442 -0.000016081 0.000015715 19 8 0.000034742 -0.000098191 0.000026704 20 1 -0.000026951 0.000040140 -0.000055075 21 8 -0.000008661 -0.000012172 0.000060401 22 8 -0.000005140 0.000014542 -0.000035872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107540 RMS 0.000033380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070768 RMS 0.000019173 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= -7.06D-07 DEPred=-5.37D-07 R= 1.31D+00 Trust test= 1.31D+00 RLast= 1.32D-02 DXMaxT set to 3.37D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00284 0.00307 0.00339 0.00372 0.00444 Eigenvalues --- 0.00534 0.00982 0.03485 0.03517 0.04473 Eigenvalues --- 0.04771 0.04824 0.04907 0.05365 0.05521 Eigenvalues --- 0.05571 0.05577 0.05662 0.06019 0.06961 Eigenvalues --- 0.08473 0.08625 0.11832 0.12147 0.12413 Eigenvalues --- 0.14141 0.15939 0.15991 0.15999 0.16000 Eigenvalues --- 0.16009 0.16066 0.16406 0.16475 0.16985 Eigenvalues --- 0.21196 0.22037 0.23199 0.26845 0.28635 Eigenvalues --- 0.29207 0.29754 0.30685 0.30953 0.33657 Eigenvalues --- 0.33965 0.34036 0.34118 0.34200 0.34244 Eigenvalues --- 0.34274 0.34306 0.34351 0.34444 0.34548 Eigenvalues --- 0.36378 0.37627 0.39800 0.54034 0.55216 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-7.53800253D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.92241 0.09727 -0.04415 0.01957 0.00489 Iteration 1 RMS(Cart)= 0.00057598 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06530 -0.00003 -0.00001 -0.00007 -0.00008 2.06522 R2 2.06040 -0.00003 -0.00001 -0.00005 -0.00006 2.06034 R3 2.05916 -0.00004 -0.00001 -0.00008 -0.00009 2.05908 R4 2.88379 0.00001 -0.00007 0.00010 0.00003 2.88382 R5 2.90301 -0.00004 -0.00004 -0.00008 -0.00013 2.90288 R6 2.87615 -0.00003 -0.00004 -0.00003 -0.00008 2.87607 R7 2.70157 0.00006 0.00005 0.00007 0.00012 2.70170 R8 2.06363 -0.00004 0.00000 -0.00009 -0.00009 2.06353 R9 2.07131 -0.00004 -0.00002 -0.00008 -0.00009 2.07122 R10 2.87880 -0.00002 -0.00003 -0.00001 -0.00004 2.87876 R11 2.06319 -0.00003 -0.00001 -0.00006 -0.00006 2.06313 R12 2.06038 -0.00004 -0.00001 -0.00011 -0.00012 2.06027 R13 2.85812 -0.00003 -0.00005 -0.00004 -0.00010 2.85802 R14 2.05812 -0.00005 -0.00003 -0.00007 -0.00010 2.05802 R15 2.05993 -0.00003 -0.00001 -0.00006 -0.00007 2.05986 R16 2.74013 0.00002 0.00006 -0.00001 0.00005 2.74018 R17 2.06011 -0.00003 -0.00001 -0.00007 -0.00008 2.06003 R18 2.05721 -0.00004 -0.00002 -0.00006 -0.00008 2.05713 R19 2.05866 -0.00004 -0.00001 -0.00008 -0.00009 2.05857 R20 1.81121 -0.00007 -0.00001 -0.00008 -0.00009 1.81111 R21 2.45892 0.00003 0.00005 0.00010 0.00015 2.45907 A1 1.88044 -0.00001 0.00000 -0.00003 -0.00003 1.88041 A2 1.89359 -0.00001 0.00001 -0.00007 -0.00006 1.89354 A3 1.93397 0.00000 -0.00001 -0.00002 -0.00003 1.93393 A4 1.89587 -0.00001 0.00001 0.00000 0.00000 1.89587 A5 1.93684 0.00001 -0.00002 0.00006 0.00004 1.93688 A6 1.92185 0.00001 0.00001 0.00006 0.00007 1.92192 A7 1.91106 0.00001 0.00001 0.00008 0.00008 1.91114 A8 1.92611 0.00000 0.00000 0.00008 0.00009 1.92619 A9 1.91393 0.00001 -0.00003 0.00005 0.00002 1.91395 A10 1.95418 0.00000 0.00007 -0.00008 -0.00001 1.95417 A11 1.91760 -0.00002 -0.00003 -0.00012 -0.00015 1.91745 A12 1.83977 0.00000 -0.00002 -0.00001 -0.00003 1.83974 A13 1.90010 -0.00001 0.00002 -0.00007 -0.00005 1.90006 A14 1.88020 -0.00001 -0.00002 -0.00002 -0.00004 1.88015 A15 1.99881 0.00004 0.00002 0.00011 0.00013 1.99894 A16 1.85455 0.00001 0.00001 0.00001 0.00002 1.85457 A17 1.91765 -0.00001 0.00001 -0.00003 -0.00002 1.91763 A18 1.90677 -0.00001 -0.00004 -0.00001 -0.00005 1.90672 A19 1.91310 -0.00001 0.00000 -0.00004 -0.00004 1.91306 A20 1.93475 -0.00001 0.00001 -0.00006 -0.00004 1.93471 A21 1.97694 0.00003 -0.00002 0.00012 0.00011 1.97704 A22 1.86841 0.00001 0.00001 0.00003 0.00004 1.86845 A23 1.87995 -0.00001 0.00002 -0.00007 -0.00005 1.87990 A24 1.88675 -0.00001 -0.00003 0.00001 -0.00002 1.88673 A25 1.95354 0.00002 0.00002 0.00015 0.00017 1.95371 A26 1.95673 -0.00001 0.00004 -0.00010 -0.00006 1.95667 A27 1.95262 0.00000 -0.00009 0.00018 0.00008 1.95271 A28 1.91715 0.00000 0.00006 -0.00004 0.00001 1.91716 A29 1.87036 -0.00002 -0.00004 -0.00007 -0.00011 1.87025 A30 1.80616 0.00000 0.00002 -0.00014 -0.00012 1.80604 A31 1.93007 0.00000 -0.00001 0.00002 0.00001 1.93008 A32 1.93406 0.00002 0.00001 0.00007 0.00009 1.93415 A33 1.91981 -0.00002 -0.00003 -0.00010 -0.00014 1.91967 A34 1.89689 -0.00001 0.00001 0.00001 0.00002 1.89691 A35 1.89795 0.00001 0.00001 0.00000 0.00001 1.89796 A36 1.88402 0.00000 0.00001 0.00000 0.00001 1.88403 A37 1.89491 0.00000 -0.00008 0.00008 0.00000 1.89491 A38 1.94803 -0.00004 -0.00007 -0.00009 -0.00016 1.94787 D1 0.99003 -0.00001 -0.00004 -0.00011 -0.00015 0.98988 D2 -3.13446 0.00000 0.00005 -0.00011 -0.00006 -3.13451 D3 -1.11522 0.00000 0.00001 -0.00005 -0.00003 -1.11526 D4 -1.09835 -0.00001 -0.00002 -0.00010 -0.00012 -1.09847 D5 1.06035 0.00000 0.00007 -0.00010 -0.00002 1.06033 D6 3.07958 0.00001 0.00003 -0.00003 0.00000 3.07958 D7 3.08509 -0.00001 -0.00003 -0.00017 -0.00020 3.08489 D8 -1.03940 0.00000 0.00007 -0.00017 -0.00010 -1.03950 D9 0.97983 0.00000 0.00003 -0.00011 -0.00008 0.97975 D10 0.98041 0.00000 0.00053 0.00026 0.00079 0.98120 D11 -1.02367 0.00001 0.00051 0.00030 0.00081 -1.02286 D12 3.13450 0.00001 0.00057 0.00025 0.00082 3.13532 D13 -1.16168 0.00000 0.00047 0.00016 0.00063 -1.16105 D14 3.11742 0.00000 0.00046 0.00019 0.00065 3.11807 D15 0.99241 0.00000 0.00052 0.00014 0.00066 0.99307 D16 3.08343 0.00000 0.00047 0.00030 0.00077 3.08420 D17 1.07935 0.00001 0.00046 0.00034 0.00079 1.08014 D18 -1.04567 0.00001 0.00051 0.00029 0.00080 -1.04487 D19 -1.17425 0.00000 0.00000 0.00039 0.00039 -1.17386 D20 3.00429 0.00000 -0.00001 0.00031 0.00030 3.00460 D21 0.92242 0.00000 -0.00001 0.00033 0.00032 0.92274 D22 0.95928 0.00001 0.00006 0.00049 0.00055 0.95983 D23 -1.14536 0.00001 0.00005 0.00041 0.00046 -1.14490 D24 3.05594 0.00001 0.00005 0.00043 0.00048 3.05642 D25 3.04372 0.00000 0.00005 0.00029 0.00034 3.04407 D26 0.93908 -0.00001 0.00004 0.00022 0.00026 0.93933 D27 -1.14280 -0.00001 0.00004 0.00023 0.00028 -1.14253 D28 0.89174 0.00001 -0.00029 0.00162 0.00133 0.89307 D29 -1.20954 0.00001 -0.00025 0.00156 0.00131 -1.20823 D30 2.96510 0.00001 -0.00031 0.00173 0.00142 2.96653 D31 0.87325 0.00000 -0.00008 -0.00021 -0.00029 0.87296 D32 -1.18554 0.00000 -0.00010 -0.00019 -0.00029 -1.18584 D33 2.97323 0.00000 -0.00006 -0.00025 -0.00031 2.97292 D34 3.01790 0.00000 -0.00003 -0.00024 -0.00028 3.01762 D35 0.95910 0.00000 -0.00006 -0.00022 -0.00028 0.95883 D36 -1.16531 0.00000 -0.00001 -0.00028 -0.00029 -1.16560 D37 -1.23717 0.00000 -0.00003 -0.00026 -0.00029 -1.23746 D38 2.98722 0.00000 -0.00006 -0.00023 -0.00029 2.98693 D39 0.86281 0.00000 -0.00001 -0.00029 -0.00030 0.86251 D40 -3.11989 -0.00001 0.00003 -0.00033 -0.00031 -3.12019 D41 -0.95642 0.00001 0.00015 -0.00035 -0.00021 -0.95663 D42 1.06374 0.00000 0.00013 -0.00047 -0.00034 1.06340 D43 -1.00116 -0.00001 0.00003 -0.00035 -0.00032 -1.00148 D44 1.16230 0.00000 0.00015 -0.00037 -0.00022 1.16208 D45 -3.10072 0.00000 0.00013 -0.00049 -0.00035 -3.10108 D46 1.01222 -0.00001 0.00004 -0.00035 -0.00030 1.01191 D47 -3.10750 0.00000 0.00016 -0.00037 -0.00021 -3.10771 D48 -1.08734 0.00000 0.00015 -0.00049 -0.00034 -1.08768 D49 1.22428 0.00001 0.00044 -0.00069 -0.00025 1.22403 D50 -0.92317 -0.00001 0.00050 -0.00094 -0.00044 -0.92361 D51 -2.94893 0.00000 0.00045 -0.00080 -0.00035 -2.94928 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.003266 0.001800 NO RMS Displacement 0.000576 0.001200 YES Predicted change in Energy=-9.896565D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.498140 -0.259561 2.015633 2 6 0 2.552642 0.481015 1.213799 3 1 0 2.227681 1.438005 1.622809 4 1 0 3.591404 0.572352 0.897740 5 6 0 1.679197 0.066741 0.032989 6 6 0 0.233575 -0.136746 0.510994 7 1 0 -0.111672 0.780717 0.992112 8 1 0 0.245289 -0.906629 1.291024 9 6 0 -0.742970 -0.546265 -0.584141 10 1 0 -0.332648 -1.388414 -1.144817 11 1 0 -0.893553 0.267453 -1.293949 12 6 0 -2.096316 -0.962900 -0.052897 13 1 0 -2.769556 -1.271298 -0.851449 14 1 0 -2.018559 -1.754842 0.692053 15 6 0 1.770345 1.099523 -1.081190 16 1 0 1.316302 2.040387 -0.769771 17 1 0 1.263016 0.747345 -1.977629 18 1 0 2.813774 1.281681 -1.335651 19 8 0 2.179235 -1.147361 -0.532600 20 1 0 2.290278 -1.788738 0.170846 21 8 0 -2.749746 0.113916 0.665512 22 8 0 -3.130777 1.063951 -0.137969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092868 0.000000 3 H 1.763289 1.090283 0.000000 4 H 1.771155 1.089616 1.770542 0.000000 5 C 2.169797 1.526054 2.169960 2.158697 0.000000 6 C 2.721632 2.500726 2.773523 3.453608 1.536138 7 H 2.990133 2.690267 2.510454 3.710134 2.153345 8 H 2.453384 2.693584 3.088247 3.679476 2.141540 9 C 4.164832 3.892165 4.199134 4.715303 2.573620 10 H 4.390458 4.169260 4.712079 4.838887 2.748131 11 H 4.768088 4.267396 4.429422 5.001130 2.901740 12 C 5.087487 5.030130 5.222000 5.967484 3.914337 13 H 6.082138 5.971737 6.199569 6.849856 4.729057 14 H 4.938452 5.115384 5.393620 6.076992 4.174438 15 C 3.459351 2.502301 2.763211 2.740498 1.521952 16 H 3.800655 2.809756 2.630193 3.179907 2.161341 17 H 4.299481 3.452431 3.790877 3.704020 2.163102 18 H 3.702182 2.684949 3.020005 2.468985 2.153257 19 O 2.717237 2.416806 3.366341 2.645280 1.429676 20 H 2.405167 2.511646 3.538924 2.792141 1.958373 21 O 5.431631 5.343285 5.238741 6.361940 4.474131 22 O 6.170446 5.870975 5.652728 6.819244 4.915232 6 7 8 9 10 6 C 0.000000 7 H 1.091975 0.000000 8 H 1.096041 1.750402 0.000000 9 C 1.523374 2.154993 2.150061 0.000000 10 H 2.151509 3.052938 2.549402 1.091759 0.000000 11 H 2.166013 2.469991 3.059006 1.090247 1.754637 12 C 2.535526 2.840959 2.700445 1.512398 2.117517 13 H 3.487443 3.830643 3.716513 2.168911 2.457296 14 H 2.779051 3.186740 2.490631 2.171740 2.520051 15 C 2.534772 2.818192 3.460901 3.045066 3.258290 16 H 2.748193 2.594247 3.752180 3.311470 3.823137 17 H 2.834538 3.272651 3.802038 2.763913 2.793060 18 H 3.475551 3.771960 4.276124 4.068978 4.131077 19 O 2.428173 3.360132 2.669026 2.983832 2.596627 20 H 2.659850 3.611916 2.492968 3.363679 2.961582 21 O 2.997818 2.740570 3.225370 2.454510 3.372929 22 O 3.630660 3.236093 4.162095 2.914359 3.854526 11 12 13 14 15 11 H 0.000000 12 C 2.121465 0.000000 13 H 2.466363 1.089058 0.000000 14 H 3.049511 1.090031 1.783314 0.000000 15 C 2.798921 4.501337 5.126819 5.064344 0.000000 16 H 2.881236 4.602130 5.260054 5.259467 1.090120 17 H 2.312683 4.232569 4.648100 4.914964 1.088584 18 H 3.843784 5.549106 6.158387 6.056690 1.089347 19 O 3.467474 4.306329 4.960601 4.414780 2.348751 20 H 4.063290 4.469258 5.187943 4.340378 3.190607 21 O 2.703426 1.450039 2.054356 2.006886 4.945059 22 O 2.641188 2.277163 2.468384 3.141904 4.991185 16 17 18 19 20 16 H 0.000000 17 H 1.770231 0.000000 18 H 1.771518 1.761392 0.000000 19 O 3.310989 2.552936 2.635864 0.000000 20 H 4.061476 3.478926 3.459921 0.958399 0.000000 21 O 4.722720 4.846616 6.026697 5.226963 5.409863 22 O 4.596642 4.773888 6.067911 5.765576 6.133599 21 22 21 O 0.000000 22 O 1.301282 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 -2.476876 0.158905 2.030325 2 6 0 -2.534175 -0.542275 1.194009 3 1 0 -2.206073 -1.517361 1.554945 4 1 0 -3.574287 -0.619854 0.878711 5 6 0 -1.666800 -0.070292 0.030509 6 6 0 -0.219220 0.112122 0.511089 7 1 0 0.129456 -0.826925 0.945859 8 1 0 -0.228275 0.843526 1.327344 9 6 0 0.751662 0.575386 -0.567540 10 1 0 0.337637 1.442940 -1.085102 11 1 0 0.899970 -0.202973 -1.316407 12 6 0 2.106941 0.967996 -0.023091 13 1 0 2.776040 1.315513 -0.808957 14 1 0 2.031652 1.723022 0.759492 15 6 0 -1.761830 -1.048350 -1.131691 16 1 0 -1.305124 -2.002434 -0.868052 17 1 0 -1.259155 -0.652640 -2.012456 18 1 0 -2.806203 -1.219618 -1.389817 19 8 0 -2.171041 1.168885 -0.473629 20 1 0 -2.279617 1.775469 0.260399 21 8 0 2.765112 -0.141181 0.639594 22 8 0 3.143602 -1.050840 -0.210464 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0998658 0.7341628 0.7127557 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 487.9584577892 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 = 487.9438360726 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.63D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r037-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000072 -0.000005 0.000044 Ang= 0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.046554325 A.U. after 12 cycles NFock= 12 Conv=0.48D-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 0.000001070 0.000006039 -0.000004431 2 6 0.000005380 -0.000001765 -0.000010555 3 1 0.000000311 -0.000002193 -0.000000059 4 1 -0.000008741 0.000000435 0.000004182 5 6 -0.000035833 0.000051393 0.000028288 6 6 0.000018458 -0.000008784 -0.000007160 7 1 -0.000000808 -0.000003400 0.000000413 8 1 -0.000003138 0.000005725 -0.000000509 9 6 -0.000020042 -0.000000138 0.000012597 10 1 0.000001568 0.000005125 0.000001410 11 1 0.000002355 -0.000003221 -0.000001078 12 6 0.000018083 -0.000029232 -0.000024755 13 1 0.000003912 0.000006632 0.000013225 14 1 -0.000000160 -0.000001102 -0.000001072 15 6 -0.000001641 -0.000013207 -0.000007549 16 1 0.000003795 -0.000006059 -0.000000906 17 1 0.000002944 0.000007150 0.000005153 18 1 -0.000004205 -0.000002233 0.000000207 19 8 0.000038058 -0.000036941 0.000000603 20 1 -0.000013664 0.000008460 -0.000013320 21 8 -0.000013695 0.000041563 -0.000012136 22 8 0.000005994 -0.000024247 0.000017453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051393 RMS 0.000014987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038896 RMS 0.000006730 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= -1.07D-07 DEPred=-9.90D-08 R= 1.08D+00 Trust test= 1.08D+00 RLast= 3.78D-03 DXMaxT set to 3.37D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00284 0.00289 0.00325 0.00373 0.00459 Eigenvalues --- 0.00531 0.00837 0.03492 0.03518 0.04376 Eigenvalues --- 0.04761 0.04863 0.04921 0.05340 0.05520 Eigenvalues --- 0.05564 0.05573 0.05660 0.06028 0.07208 Eigenvalues --- 0.08475 0.08640 0.11794 0.12158 0.12417 Eigenvalues --- 0.14026 0.15866 0.15991 0.15999 0.16000 Eigenvalues --- 0.16041 0.16079 0.16435 0.16480 0.17004 Eigenvalues --- 0.21476 0.22143 0.23216 0.26831 0.28489 Eigenvalues --- 0.29187 0.29798 0.30111 0.31647 0.33661 Eigenvalues --- 0.33942 0.34052 0.34131 0.34203 0.34247 Eigenvalues --- 0.34259 0.34299 0.34340 0.34448 0.34590 Eigenvalues --- 0.35856 0.37683 0.39058 0.53586 0.60324 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.16265402D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.29716 -0.25597 -0.07135 0.02064 0.00952 Iteration 1 RMS(Cart)= 0.00034336 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06522 -0.00001 -0.00003 0.00000 -0.00003 2.06519 R2 2.06034 0.00000 -0.00003 0.00001 -0.00002 2.06032 R3 2.05908 -0.00001 -0.00003 -0.00001 -0.00004 2.05903 R4 2.88382 -0.00001 -0.00001 -0.00003 -0.00004 2.88379 R5 2.90288 -0.00001 -0.00005 -0.00001 -0.00006 2.90282 R6 2.87607 -0.00001 -0.00004 -0.00001 -0.00005 2.87603 R7 2.70170 0.00004 0.00006 0.00007 0.00013 2.70182 R8 2.06353 0.00000 -0.00004 0.00002 -0.00002 2.06351 R9 2.07122 0.00000 -0.00004 0.00001 -0.00003 2.07119 R10 2.87876 0.00000 -0.00002 0.00001 -0.00002 2.87874 R11 2.06313 0.00000 -0.00003 0.00001 -0.00002 2.06310 R12 2.06027 0.00000 -0.00005 0.00002 -0.00003 2.06024 R13 2.85802 -0.00001 -0.00005 -0.00003 -0.00008 2.85794 R14 2.05802 -0.00001 -0.00005 -0.00001 -0.00006 2.05796 R15 2.05986 0.00000 -0.00003 0.00002 -0.00001 2.05985 R16 2.74018 0.00002 0.00004 0.00003 0.00007 2.74025 R17 2.06003 -0.00001 -0.00003 0.00000 -0.00004 2.05999 R18 2.05713 -0.00001 -0.00004 0.00000 -0.00004 2.05709 R19 2.05857 0.00000 -0.00004 0.00001 -0.00003 2.05854 R20 1.81111 -0.00002 -0.00004 -0.00001 -0.00005 1.81107 R21 2.45907 -0.00003 0.00007 -0.00007 0.00000 2.45907 A1 1.88041 0.00000 -0.00001 0.00000 -0.00001 1.88041 A2 1.89354 0.00000 -0.00001 -0.00001 -0.00002 1.89351 A3 1.93393 0.00000 -0.00001 0.00000 -0.00002 1.93392 A4 1.89587 0.00000 0.00000 0.00001 0.00001 1.89588 A5 1.93688 0.00000 0.00000 0.00001 0.00002 1.93689 A6 1.92192 0.00000 0.00003 -0.00001 0.00002 1.92194 A7 1.91114 0.00000 0.00003 -0.00001 0.00002 1.91117 A8 1.92619 0.00000 0.00002 0.00000 0.00002 1.92621 A9 1.91395 0.00000 -0.00002 -0.00005 -0.00007 1.91388 A10 1.95417 0.00000 0.00000 0.00008 0.00008 1.95425 A11 1.91745 0.00000 -0.00004 0.00005 0.00001 1.91746 A12 1.83974 0.00000 0.00000 -0.00007 -0.00007 1.83967 A13 1.90006 0.00000 -0.00003 0.00002 -0.00001 1.90005 A14 1.88015 0.00000 0.00000 0.00002 0.00002 1.88017 A15 1.99894 0.00001 0.00006 0.00002 0.00008 1.99901 A16 1.85457 0.00000 0.00001 -0.00006 -0.00005 1.85453 A17 1.91763 0.00000 -0.00002 -0.00001 -0.00003 1.91760 A18 1.90672 0.00000 -0.00001 0.00001 -0.00001 1.90671 A19 1.91306 0.00000 -0.00002 0.00000 -0.00002 1.91305 A20 1.93471 0.00000 -0.00001 0.00000 -0.00001 1.93470 A21 1.97704 0.00000 0.00004 -0.00004 0.00001 1.97705 A22 1.86845 0.00000 0.00002 -0.00003 -0.00001 1.86844 A23 1.87990 0.00000 0.00000 -0.00001 -0.00001 1.87989 A24 1.88673 0.00000 -0.00003 0.00007 0.00004 1.88677 A25 1.95371 0.00001 0.00007 0.00001 0.00007 1.95378 A26 1.95667 0.00000 -0.00003 0.00004 0.00001 1.95668 A27 1.95271 -0.00001 0.00002 -0.00004 -0.00002 1.95269 A28 1.91716 0.00000 0.00001 0.00000 0.00001 1.91717 A29 1.87025 0.00000 -0.00006 -0.00002 -0.00008 1.87018 A30 1.80604 0.00000 -0.00002 0.00001 0.00000 1.80604 A31 1.93008 0.00000 0.00001 -0.00004 -0.00003 1.93005 A32 1.93415 0.00001 0.00003 0.00004 0.00008 1.93422 A33 1.91967 0.00000 -0.00006 0.00001 -0.00004 1.91963 A34 1.89691 0.00000 0.00001 0.00000 0.00000 1.89691 A35 1.89796 0.00000 0.00000 -0.00001 -0.00001 1.89795 A36 1.88403 0.00000 0.00000 0.00000 0.00000 1.88404 A37 1.89491 0.00000 -0.00001 -0.00002 -0.00002 1.89488 A38 1.94787 0.00000 -0.00003 -0.00002 -0.00004 1.94783 D1 0.98988 0.00000 0.00002 0.00005 0.00007 0.98995 D2 -3.13451 0.00000 0.00005 0.00015 0.00020 -3.13431 D3 -1.11526 0.00000 0.00006 0.00003 0.00009 -1.11516 D4 -1.09847 0.00000 0.00004 0.00004 0.00008 -1.09839 D5 1.06033 0.00000 0.00007 0.00014 0.00021 1.06053 D6 3.07958 0.00000 0.00008 0.00002 0.00010 3.07968 D7 3.08489 0.00000 0.00001 0.00003 0.00004 3.08493 D8 -1.03950 0.00000 0.00005 0.00012 0.00017 -1.03933 D9 0.97975 0.00000 0.00005 0.00001 0.00006 0.97981 D10 0.98120 0.00000 0.00001 -0.00006 -0.00006 0.98114 D11 -1.02286 0.00000 0.00001 -0.00002 0.00000 -1.02287 D12 3.13532 0.00000 -0.00001 -0.00005 -0.00006 3.13526 D13 -1.16105 0.00000 -0.00004 -0.00011 -0.00015 -1.16120 D14 3.11807 0.00000 -0.00004 -0.00006 -0.00010 3.11797 D15 0.99307 0.00000 -0.00006 -0.00009 -0.00015 0.99292 D16 3.08420 0.00000 -0.00002 -0.00010 -0.00012 3.08408 D17 1.08014 0.00000 -0.00002 -0.00005 -0.00007 1.08007 D18 -1.04487 0.00000 -0.00004 -0.00009 -0.00012 -1.04499 D19 -1.17386 0.00000 0.00018 0.00028 0.00046 -1.17340 D20 3.00460 0.00000 0.00015 0.00028 0.00043 3.00503 D21 0.92274 0.00000 0.00016 0.00025 0.00040 0.92314 D22 0.95983 0.00000 0.00023 0.00032 0.00056 0.96039 D23 -1.14490 0.00000 0.00020 0.00033 0.00053 -1.14438 D24 3.05642 0.00000 0.00021 0.00029 0.00050 3.05692 D25 3.04407 0.00000 0.00019 0.00038 0.00057 3.04464 D26 0.93933 0.00000 0.00016 0.00038 0.00054 0.93987 D27 -1.14253 0.00000 0.00017 0.00035 0.00051 -1.14201 D28 0.89307 0.00001 0.00037 0.00094 0.00131 0.89438 D29 -1.20823 0.00001 0.00037 0.00095 0.00132 -1.20691 D30 2.96653 0.00000 0.00039 0.00087 0.00126 2.96778 D31 0.87296 0.00000 -0.00006 -0.00018 -0.00025 0.87271 D32 -1.18584 0.00000 -0.00007 -0.00015 -0.00021 -1.18605 D33 2.97292 0.00000 -0.00005 -0.00022 -0.00027 2.97266 D34 3.01762 0.00000 -0.00008 -0.00015 -0.00023 3.01739 D35 0.95883 0.00000 -0.00008 -0.00012 -0.00020 0.95863 D36 -1.16560 0.00000 -0.00007 -0.00019 -0.00025 -1.16585 D37 -1.23746 0.00000 -0.00009 -0.00022 -0.00031 -1.23777 D38 2.98693 0.00000 -0.00009 -0.00019 -0.00028 2.98665 D39 0.86251 0.00000 -0.00008 -0.00026 -0.00033 0.86217 D40 -3.12019 0.00000 -0.00010 -0.00007 -0.00017 -3.12037 D41 -0.95663 0.00000 -0.00006 -0.00004 -0.00010 -0.95673 D42 1.06340 0.00000 -0.00009 -0.00003 -0.00011 1.06328 D43 -1.00148 0.00000 -0.00010 -0.00010 -0.00020 -1.00168 D44 1.16208 0.00000 -0.00005 -0.00007 -0.00013 1.16196 D45 -3.10108 0.00000 -0.00008 -0.00006 -0.00014 -3.10122 D46 1.01191 0.00000 -0.00009 -0.00010 -0.00020 1.01171 D47 -3.10771 0.00000 -0.00005 -0.00007 -0.00012 -3.10783 D48 -1.08768 0.00000 -0.00008 -0.00006 -0.00014 -1.08782 D49 1.22403 0.00000 0.00004 -0.00001 0.00004 1.22407 D50 -0.92361 0.00000 -0.00001 0.00002 0.00001 -0.92360 D51 -2.94928 0.00000 0.00001 0.00003 0.00003 -2.94925 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002001 0.001800 NO RMS Displacement 0.000343 0.001200 YES Predicted change in Energy=-2.820255D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.498068 -0.259393 2.015656 2 6 0 2.552570 0.481173 1.213837 3 1 0 2.227553 1.438137 1.622837 4 1 0 3.591328 0.572537 0.897848 5 6 0 1.679205 0.066842 0.033015 6 6 0 0.233576 -0.136622 0.510904 7 1 0 -0.111679 0.780839 0.991993 8 1 0 0.245212 -0.906458 1.290962 9 6 0 -0.742975 -0.546124 -0.584221 10 1 0 -0.332553 -1.388121 -1.145030 11 1 0 -0.893693 0.267659 -1.293903 12 6 0 -2.096180 -0.963056 -0.052967 13 1 0 -2.769519 -1.271278 -0.851463 14 1 0 -2.018259 -1.755171 0.691774 15 6 0 1.770543 1.099441 -1.081283 16 1 0 1.316978 2.040507 -0.769843 17 1 0 1.262916 0.747443 -1.977599 18 1 0 2.813996 1.281130 -1.335927 19 8 0 2.179355 -1.147365 -0.532423 20 1 0 2.289219 -1.789013 0.170927 21 8 0 -2.749670 0.113536 0.665802 22 8 0 -3.130909 1.063687 -0.137449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092850 0.000000 3 H 1.763263 1.090273 0.000000 4 H 1.771106 1.089593 1.770523 0.000000 5 C 2.169754 1.526034 2.169947 2.158675 0.000000 6 C 2.721631 2.500704 2.773482 3.453567 1.536105 7 H 2.990109 2.690212 2.510381 3.710056 2.153299 8 H 2.453413 2.693580 3.088194 3.679464 2.141513 9 C 4.164845 3.892168 4.199099 4.715306 2.573648 10 H 4.390487 4.169226 4.712002 4.838839 2.748067 11 H 4.768124 4.267445 4.429398 5.001213 2.901869 12 C 5.087382 5.030057 5.221945 5.967398 3.914283 13 H 6.082085 5.971699 6.199501 6.849826 4.729060 14 H 4.938343 5.115298 5.393609 6.076854 4.174319 15 C 3.459300 2.502279 2.763302 2.740410 1.521928 16 H 3.800463 2.809483 2.630002 3.179433 2.161283 17 H 4.299465 3.452444 3.790873 3.704091 2.163118 18 H 3.702179 2.685065 3.020406 2.469028 2.153195 19 O 2.717127 2.416786 3.366347 2.645262 1.429744 20 H 2.405489 2.512123 3.539257 2.792995 1.958401 21 O 5.431385 5.343150 5.238629 6.361822 4.474096 22 O 6.170234 5.870880 5.652604 6.819203 4.915278 6 7 8 9 10 6 C 0.000000 7 H 1.091963 0.000000 8 H 1.096026 1.750350 0.000000 9 C 1.523365 2.154951 2.150038 0.000000 10 H 2.151480 3.052874 2.549483 1.091747 0.000000 11 H 2.165989 2.469863 3.058951 1.090233 1.754608 12 C 2.535490 2.841013 2.700271 1.512358 2.117466 13 H 3.487415 3.830617 3.716407 2.168904 2.457364 14 H 2.779061 3.186931 2.490511 2.171706 2.519956 15 C 2.534794 2.818287 3.460898 3.045116 3.258073 16 H 2.748447 2.594588 3.752359 3.311876 3.823245 17 H 2.834388 3.272477 3.801920 2.763769 2.792727 18 H 3.475539 3.772145 4.276065 4.068902 4.130630 19 O 2.428207 3.360157 2.669021 2.983988 2.596715 20 H 2.659257 3.611454 2.492257 3.362919 2.960767 21 O 2.997721 2.740564 3.224986 2.454493 3.372913 22 O 3.630546 3.235953 4.161733 2.914331 3.854527 11 12 13 14 15 11 H 0.000000 12 C 2.121452 0.000000 13 H 2.466334 1.089028 0.000000 14 H 3.049493 1.090026 1.783290 0.000000 15 C 2.799147 4.501431 5.126918 5.064343 0.000000 16 H 2.881787 4.602711 5.260612 5.259972 1.090102 17 H 2.312703 4.232439 4.648005 4.914747 1.088563 18 H 3.843936 5.549070 6.158338 6.056516 1.089333 19 O 3.467819 4.306280 4.960695 4.414527 2.348726 20 H 4.062826 4.468116 5.186922 4.338986 3.190646 21 O 2.703488 1.450079 2.054311 2.006914 4.945366 22 O 2.641247 2.277167 2.468294 3.141904 4.991627 16 17 18 19 20 16 H 0.000000 17 H 1.770201 0.000000 18 H 1.771488 1.761366 0.000000 19 O 3.310980 2.553173 2.635522 0.000000 20 H 4.061468 3.478947 3.460026 0.958375 0.000000 21 O 4.723549 4.846675 6.026987 5.226940 5.408789 22 O 4.597586 4.774082 6.068404 5.765731 6.132763 21 22 21 O 0.000000 22 O 1.301284 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 -2.476637 0.157947 2.030493 2 6 0 -2.534038 -0.542843 1.193881 3 1 0 -2.205921 -1.518087 1.554345 4 1 0 -3.574170 -0.620240 0.878684 5 6 0 -1.666786 -0.070334 0.030528 6 6 0 -0.219156 0.111747 0.510980 7 1 0 0.129492 -0.827516 0.945274 8 1 0 -0.228032 0.842735 1.327591 9 6 0 0.751693 0.575416 -0.567494 10 1 0 0.337592 1.443086 -1.084776 11 1 0 0.900035 -0.202686 -1.316600 12 6 0 2.106893 0.967985 -0.022930 13 1 0 2.776063 1.315634 -0.808636 14 1 0 2.031539 1.722846 0.759798 15 6 0 -1.762149 -1.047673 -1.132217 16 1 0 -1.305966 -2.002110 -0.869024 17 1 0 -1.259205 -0.651785 -2.012723 18 1 0 -2.806575 -1.218277 -1.390512 19 8 0 -2.171088 1.169201 -0.472861 20 1 0 -2.278398 1.775738 0.261360 21 8 0 2.765093 -0.141330 0.639581 22 8 0 3.143676 -1.050755 -0.210690 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0999043 0.7341530 0.7127523 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 487.9594195061 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 = 487.9447976840 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.63D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r037-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000212 -0.000016 0.000011 Ang= -0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.046554378 A.U. after 7 cycles NFock= 7 Conv=0.73D-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 0.000000477 -0.000001001 0.000003278 2 6 -0.000001499 0.000000977 -0.000003624 3 1 -0.000001797 0.000005677 0.000001941 4 1 0.000003271 0.000001506 -0.000001644 5 6 -0.000011253 0.000006551 0.000004399 6 6 0.000008714 -0.000000562 -0.000004619 7 1 -0.000001994 0.000004031 0.000004466 8 1 -0.000000176 -0.000002089 0.000006973 9 6 -0.000002756 -0.000001584 0.000004306 10 1 0.000004160 -0.000002536 -0.000004864 11 1 -0.000000399 0.000003472 -0.000006318 12 6 0.000000879 -0.000011558 0.000004693 13 1 -0.000001725 -0.000002318 -0.000004281 14 1 -0.000000048 -0.000003479 0.000001765 15 6 -0.000000212 -0.000008580 0.000001061 16 1 -0.000002431 0.000005427 0.000000882 17 1 -0.000003149 -0.000000669 -0.000004368 18 1 0.000003813 0.000000814 -0.000001650 19 8 0.000012339 0.000003526 -0.000009751 20 1 -0.000005053 -0.000007645 0.000007787 21 8 -0.000006857 0.000034925 -0.000022558 22 8 0.000005697 -0.000024885 0.000022124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034925 RMS 0.000008042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033146 RMS 0.000004325 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= -5.34D-08 DEPred=-2.82D-08 R= 1.89D+00 Trust test= 1.89D+00 RLast= 2.91D-03 DXMaxT set to 3.37D-01 ITU= 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00249 0.00286 0.00317 0.00366 0.00447 Eigenvalues --- 0.00523 0.00678 0.03491 0.03525 0.04376 Eigenvalues --- 0.04741 0.04836 0.04922 0.05344 0.05521 Eigenvalues --- 0.05563 0.05575 0.05655 0.06024 0.07254 Eigenvalues --- 0.08463 0.08659 0.11849 0.12167 0.12417 Eigenvalues --- 0.14064 0.15821 0.15993 0.15999 0.16012 Eigenvalues --- 0.16030 0.16077 0.16398 0.16437 0.17099 Eigenvalues --- 0.21237 0.22148 0.23810 0.26918 0.28375 Eigenvalues --- 0.29158 0.29901 0.30367 0.31798 0.33664 Eigenvalues --- 0.33948 0.34061 0.34123 0.34191 0.34237 Eigenvalues --- 0.34293 0.34325 0.34374 0.34448 0.34637 Eigenvalues --- 0.37379 0.38429 0.39905 0.53062 0.63520 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-3.75729513D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.59627 -0.71937 0.10171 0.02204 -0.00065 Iteration 1 RMS(Cart)= 0.00020448 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06519 0.00000 -0.00001 0.00001 0.00000 2.06519 R2 2.06032 0.00001 0.00000 0.00001 0.00001 2.06033 R3 2.05903 0.00000 -0.00002 0.00001 0.00000 2.05903 R4 2.88379 0.00000 -0.00003 0.00003 0.00000 2.88379 R5 2.90282 0.00000 -0.00002 -0.00002 -0.00005 2.90277 R6 2.87603 0.00000 -0.00002 0.00000 -0.00002 2.87600 R7 2.70182 0.00001 0.00007 -0.00001 0.00006 2.70188 R8 2.06351 0.00001 0.00000 0.00001 0.00001 2.06352 R9 2.07119 0.00001 -0.00001 0.00002 0.00001 2.07120 R10 2.87874 0.00001 0.00000 0.00002 0.00002 2.87876 R11 2.06310 0.00001 -0.00001 0.00002 0.00001 2.06311 R12 2.06024 0.00001 0.00000 0.00001 0.00001 2.06025 R13 2.85794 0.00000 -0.00003 0.00002 -0.00001 2.85793 R14 2.05796 0.00001 -0.00002 0.00002 0.00000 2.05796 R15 2.05985 0.00000 0.00000 0.00000 0.00000 2.05985 R16 2.74025 0.00001 0.00004 0.00001 0.00005 2.74030 R17 2.05999 0.00001 -0.00001 0.00002 0.00001 2.06000 R18 2.05709 0.00000 -0.00001 0.00002 0.00000 2.05709 R19 2.05854 0.00000 0.00000 0.00001 0.00000 2.05854 R20 1.81107 0.00001 -0.00002 0.00003 0.00001 1.81108 R21 2.45907 -0.00003 -0.00003 -0.00003 -0.00005 2.45902 A1 1.88041 0.00000 0.00000 0.00000 0.00000 1.88041 A2 1.89351 0.00000 -0.00001 -0.00001 -0.00002 1.89349 A3 1.93392 0.00000 -0.00001 0.00000 0.00000 1.93391 A4 1.89588 0.00000 0.00001 0.00000 0.00001 1.89589 A5 1.93689 0.00000 0.00001 0.00001 0.00002 1.93691 A6 1.92194 0.00000 0.00000 -0.00001 0.00000 1.92194 A7 1.91117 0.00000 0.00001 0.00001 0.00002 1.91119 A8 1.92621 0.00000 0.00000 0.00001 0.00001 1.92622 A9 1.91388 0.00000 -0.00004 0.00001 -0.00003 1.91385 A10 1.95425 0.00000 0.00005 -0.00003 0.00002 1.95428 A11 1.91746 0.00000 0.00001 -0.00001 0.00000 1.91746 A12 1.83967 0.00000 -0.00004 0.00001 -0.00003 1.83964 A13 1.90005 0.00000 0.00000 -0.00001 -0.00001 1.90004 A14 1.88017 0.00000 0.00001 0.00000 0.00001 1.88018 A15 1.99901 0.00000 0.00003 -0.00001 0.00002 1.99903 A16 1.85453 0.00000 -0.00003 -0.00001 -0.00004 1.85448 A17 1.91760 0.00000 -0.00001 0.00001 0.00000 1.91760 A18 1.90671 0.00000 0.00000 0.00002 0.00002 1.90673 A19 1.91305 0.00000 -0.00001 0.00001 0.00000 1.91305 A20 1.93470 0.00000 0.00000 -0.00001 -0.00001 1.93469 A21 1.97705 0.00000 -0.00001 0.00001 0.00000 1.97704 A22 1.86844 0.00000 -0.00002 -0.00001 -0.00003 1.86841 A23 1.87989 0.00000 0.00001 0.00003 0.00003 1.87992 A24 1.88677 0.00000 0.00003 -0.00002 0.00000 1.88678 A25 1.95378 0.00000 0.00003 0.00000 0.00003 1.95381 A26 1.95668 0.00000 0.00002 -0.00001 0.00000 1.95668 A27 1.95269 -0.00001 -0.00003 -0.00001 -0.00004 1.95264 A28 1.91717 0.00000 0.00001 0.00000 0.00001 1.91717 A29 1.87018 0.00000 -0.00003 0.00002 -0.00002 1.87016 A30 1.80604 0.00000 0.00001 0.00000 0.00002 1.80605 A31 1.93005 0.00000 -0.00002 0.00001 -0.00001 1.93004 A32 1.93422 0.00000 0.00004 0.00000 0.00004 1.93426 A33 1.91963 0.00000 -0.00001 -0.00002 -0.00003 1.91960 A34 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A35 1.89795 0.00000 -0.00001 0.00000 -0.00001 1.89794 A36 1.88404 0.00000 0.00000 0.00001 0.00001 1.88404 A37 1.89488 0.00000 -0.00001 -0.00001 -0.00003 1.89486 A38 1.94783 0.00001 -0.00001 0.00004 0.00003 1.94786 D1 0.98995 0.00000 0.00004 0.00003 0.00007 0.99002 D2 -3.13431 0.00000 0.00011 0.00001 0.00012 -3.13419 D3 -1.11516 0.00000 0.00005 0.00003 0.00007 -1.11509 D4 -1.09839 0.00000 0.00004 0.00002 0.00006 -1.09833 D5 1.06053 0.00000 0.00012 -0.00001 0.00011 1.06065 D6 3.07968 0.00000 0.00005 0.00001 0.00006 3.07974 D7 3.08493 0.00000 0.00003 0.00001 0.00004 3.08497 D8 -1.03933 0.00000 0.00010 -0.00001 0.00009 -1.03924 D9 0.97981 0.00000 0.00003 0.00001 0.00004 0.97986 D10 0.98114 0.00000 -0.00006 0.00002 -0.00004 0.98110 D11 -1.02287 0.00000 -0.00003 0.00004 0.00001 -1.02285 D12 3.13526 0.00000 -0.00005 0.00002 -0.00003 3.13523 D13 -1.16120 0.00000 -0.00010 0.00002 -0.00008 -1.16128 D14 3.11797 0.00000 -0.00007 0.00004 -0.00003 3.11795 D15 0.99292 0.00000 -0.00009 0.00002 -0.00007 0.99285 D16 3.08408 0.00000 -0.00009 0.00004 -0.00006 3.08402 D17 1.08007 0.00000 -0.00006 0.00006 -0.00001 1.08006 D18 -1.04499 0.00000 -0.00009 0.00004 -0.00005 -1.04504 D19 -1.17340 0.00000 0.00022 0.00007 0.00030 -1.17310 D20 3.00503 0.00000 0.00021 0.00006 0.00028 3.00530 D21 0.92314 0.00000 0.00020 0.00007 0.00026 0.92340 D22 0.96039 0.00000 0.00027 0.00008 0.00034 0.96073 D23 -1.14438 0.00000 0.00026 0.00007 0.00033 -1.14405 D24 3.05692 0.00000 0.00024 0.00007 0.00031 3.05724 D25 3.04464 0.00000 0.00029 0.00005 0.00034 3.04498 D26 0.93987 0.00000 0.00028 0.00004 0.00032 0.94019 D27 -1.14201 0.00000 0.00026 0.00004 0.00031 -1.14171 D28 0.89438 0.00000 0.00056 0.00049 0.00105 0.89543 D29 -1.20691 0.00000 0.00057 0.00047 0.00104 -1.20587 D30 2.96778 0.00000 0.00052 0.00051 0.00103 2.96881 D31 0.87271 0.00000 -0.00012 0.00001 -0.00011 0.87261 D32 -1.18605 0.00000 -0.00010 0.00003 -0.00007 -1.18612 D33 2.97266 0.00000 -0.00013 0.00006 -0.00007 2.97259 D34 3.01739 0.00000 -0.00010 0.00000 -0.00010 3.01729 D35 0.95863 0.00000 -0.00008 0.00001 -0.00007 0.95856 D36 -1.16585 0.00000 -0.00011 0.00005 -0.00006 -1.16591 D37 -1.23777 0.00000 -0.00015 0.00001 -0.00014 -1.23791 D38 2.98665 0.00000 -0.00013 0.00002 -0.00011 2.98654 D39 0.86217 0.00000 -0.00016 0.00005 -0.00010 0.86207 D40 -3.12037 0.00000 -0.00005 -0.00002 -0.00007 -3.12044 D41 -0.95673 0.00000 -0.00001 -0.00003 -0.00004 -0.95677 D42 1.06328 0.00000 -0.00001 -0.00004 -0.00004 1.06324 D43 -1.00168 0.00000 -0.00007 0.00002 -0.00005 -1.00173 D44 1.16196 0.00000 -0.00002 0.00001 -0.00001 1.16194 D45 -3.10122 0.00000 -0.00002 0.00000 -0.00002 -3.10123 D46 1.01171 0.00000 -0.00007 0.00001 -0.00006 1.01165 D47 -3.10783 0.00000 -0.00003 0.00000 -0.00003 -3.10786 D48 -1.08782 0.00000 -0.00002 -0.00001 -0.00003 -1.08785 D49 1.22407 0.00000 0.00012 0.00012 0.00024 1.22432 D50 -0.92360 0.00000 0.00013 0.00011 0.00025 -0.92335 D51 -2.94925 0.00000 0.00013 0.00010 0.00024 -2.94901 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001528 0.001800 YES RMS Displacement 0.000204 0.001200 YES Predicted change in Energy=-9.193849D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0929 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0903 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0896 -DE/DX = 0.0 ! ! R4 R(2,5) 1.526 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5361 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5219 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4297 -DE/DX = 0.0 ! ! R8 R(6,7) 1.092 -DE/DX = 0.0 ! ! R9 R(6,8) 1.096 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5234 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0917 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0902 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5124 -DE/DX = 0.0 ! ! R14 R(12,13) 1.089 -DE/DX = 0.0 ! ! R15 R(12,14) 1.09 -DE/DX = 0.0 ! ! R16 R(12,21) 1.4501 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0901 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0886 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0893 -DE/DX = 0.0 ! ! R20 R(19,20) 0.9584 -DE/DX = 0.0 ! ! R21 R(21,22) 1.3013 -DE/DX = 0.0 ! ! A1 A(1,2,3) 107.7394 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.4902 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.8053 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.6261 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.9759 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.1191 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.5018 -DE/DX = 0.0 ! ! A8 A(2,5,15) 110.3635 -DE/DX = 0.0 ! ! A9 A(2,5,19) 109.6572 -DE/DX = 0.0 ! ! A10 A(6,5,15) 111.9703 -DE/DX = 0.0 ! ! A11 A(6,5,19) 109.8624 -DE/DX = 0.0 ! ! A12 A(15,5,19) 105.4055 -DE/DX = 0.0 ! ! A13 A(5,6,7) 108.8646 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.7257 -DE/DX = 0.0 ! ! A15 A(5,6,9) 114.535 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.2565 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.8703 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.2466 -DE/DX = 0.0 ! ! A19 A(6,9,10) 109.6094 -DE/DX = 0.0 ! ! A20 A(6,9,11) 110.8501 -DE/DX = 0.0 ! ! A21 A(6,9,12) 113.2765 -DE/DX = 0.0 ! ! A22 A(10,9,11) 107.0537 -DE/DX = 0.0 ! ! A23 A(10,9,12) 107.7098 -DE/DX = 0.0 ! ! A24 A(11,9,12) 108.1041 -DE/DX = 0.0 ! ! A25 A(9,12,13) 111.9435 -DE/DX = 0.0 ! ! A26 A(9,12,14) 112.1095 -DE/DX = 0.0 ! ! A27 A(9,12,21) 111.8807 -DE/DX = 0.0 ! ! A28 A(13,12,14) 109.8455 -DE/DX = 0.0 ! ! A29 A(13,12,21) 107.1532 -DE/DX = 0.0 ! ! A30 A(14,12,21) 103.4784 -DE/DX = 0.0 ! ! A31 A(5,15,16) 110.5835 -DE/DX = 0.0 ! ! A32 A(5,15,17) 110.8227 -DE/DX = 0.0 ! ! A33 A(5,15,18) 109.9867 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.685 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.7447 -DE/DX = 0.0 ! ! A36 A(17,15,18) 107.9473 -DE/DX = 0.0 ! ! A37 A(5,19,20) 108.5688 -DE/DX = 0.0 ! ! A38 A(12,21,22) 111.6023 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 56.72 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -179.5827 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -63.8942 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -62.9332 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 60.7642 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 176.4527 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 176.7534 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -59.5493 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 56.1392 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 56.2153 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -58.6059 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 179.6374 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -66.5321 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 178.6468 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 56.8901 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 176.7045 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 61.8834 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -59.8734 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -67.2306 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 172.1753 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 52.8921 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 55.0262 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -65.5679 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 175.1489 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 174.4448 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 53.8507 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -65.4325 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) 51.2443 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -69.1508 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 170.0414 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 50.0027 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -67.9557 -DE/DX = 0.0 ! ! D33 D(5,6,9,12) 170.3207 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 172.8836 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 54.9252 -DE/DX = 0.0 ! ! D36 D(7,6,9,12) -66.7984 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -70.919 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 171.1226 -DE/DX = 0.0 ! ! D39 D(8,6,9,12) 49.399 -DE/DX = 0.0 ! ! D40 D(6,9,12,13) -178.7839 -DE/DX = 0.0 ! ! D41 D(6,9,12,14) -54.8166 -DE/DX = 0.0 ! ! D42 D(6,9,12,21) 60.9217 -DE/DX = 0.0 ! ! D43 D(10,9,12,13) -57.3921 -DE/DX = 0.0 ! ! D44 D(10,9,12,14) 66.5752 -DE/DX = 0.0 ! ! D45 D(10,9,12,21) -177.6865 -DE/DX = 0.0 ! ! D46 D(11,9,12,13) 57.967 -DE/DX = 0.0 ! ! D47 D(11,9,12,14) -178.0657 -DE/DX = 0.0 ! ! D48 D(11,9,12,21) -62.3275 -DE/DX = 0.0 ! ! D49 D(9,12,21,22) 70.1341 -DE/DX = 0.0 ! ! D50 D(13,12,21,22) -52.9183 -DE/DX = 0.0 ! ! D51 D(14,12,21,22) -168.9794 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.498068 -0.259393 2.015656 2 6 0 2.552570 0.481173 1.213837 3 1 0 2.227553 1.438137 1.622837 4 1 0 3.591328 0.572537 0.897848 5 6 0 1.679205 0.066842 0.033015 6 6 0 0.233576 -0.136622 0.510904 7 1 0 -0.111679 0.780839 0.991993 8 1 0 0.245212 -0.906458 1.290962 9 6 0 -0.742975 -0.546124 -0.584221 10 1 0 -0.332553 -1.388121 -1.145030 11 1 0 -0.893693 0.267659 -1.293903 12 6 0 -2.096180 -0.963056 -0.052967 13 1 0 -2.769519 -1.271278 -0.851463 14 1 0 -2.018259 -1.755171 0.691774 15 6 0 1.770543 1.099441 -1.081283 16 1 0 1.316978 2.040507 -0.769843 17 1 0 1.262916 0.747443 -1.977599 18 1 0 2.813996 1.281130 -1.335927 19 8 0 2.179355 -1.147365 -0.532423 20 1 0 2.289219 -1.789013 0.170927 21 8 0 -2.749670 0.113536 0.665802 22 8 0 -3.130909 1.063687 -0.137449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092850 0.000000 3 H 1.763263 1.090273 0.000000 4 H 1.771106 1.089593 1.770523 0.000000 5 C 2.169754 1.526034 2.169947 2.158675 0.000000 6 C 2.721631 2.500704 2.773482 3.453567 1.536105 7 H 2.990109 2.690212 2.510381 3.710056 2.153299 8 H 2.453413 2.693580 3.088194 3.679464 2.141513 9 C 4.164845 3.892168 4.199099 4.715306 2.573648 10 H 4.390487 4.169226 4.712002 4.838839 2.748067 11 H 4.768124 4.267445 4.429398 5.001213 2.901869 12 C 5.087382 5.030057 5.221945 5.967398 3.914283 13 H 6.082085 5.971699 6.199501 6.849826 4.729060 14 H 4.938343 5.115298 5.393609 6.076854 4.174319 15 C 3.459300 2.502279 2.763302 2.740410 1.521928 16 H 3.800463 2.809483 2.630002 3.179433 2.161283 17 H 4.299465 3.452444 3.790873 3.704091 2.163118 18 H 3.702179 2.685065 3.020406 2.469028 2.153195 19 O 2.717127 2.416786 3.366347 2.645262 1.429744 20 H 2.405489 2.512123 3.539257 2.792995 1.958401 21 O 5.431385 5.343150 5.238629 6.361822 4.474096 22 O 6.170234 5.870880 5.652604 6.819203 4.915278 6 7 8 9 10 6 C 0.000000 7 H 1.091963 0.000000 8 H 1.096026 1.750350 0.000000 9 C 1.523365 2.154951 2.150038 0.000000 10 H 2.151480 3.052874 2.549483 1.091747 0.000000 11 H 2.165989 2.469863 3.058951 1.090233 1.754608 12 C 2.535490 2.841013 2.700271 1.512358 2.117466 13 H 3.487415 3.830617 3.716407 2.168904 2.457364 14 H 2.779061 3.186931 2.490511 2.171706 2.519956 15 C 2.534794 2.818287 3.460898 3.045116 3.258073 16 H 2.748447 2.594588 3.752359 3.311876 3.823245 17 H 2.834388 3.272477 3.801920 2.763769 2.792727 18 H 3.475539 3.772145 4.276065 4.068902 4.130630 19 O 2.428207 3.360157 2.669021 2.983988 2.596715 20 H 2.659257 3.611454 2.492257 3.362919 2.960767 21 O 2.997721 2.740564 3.224986 2.454493 3.372913 22 O 3.630546 3.235953 4.161733 2.914331 3.854527 11 12 13 14 15 11 H 0.000000 12 C 2.121452 0.000000 13 H 2.466334 1.089028 0.000000 14 H 3.049493 1.090026 1.783290 0.000000 15 C 2.799147 4.501431 5.126918 5.064343 0.000000 16 H 2.881787 4.602711 5.260612 5.259972 1.090102 17 H 2.312703 4.232439 4.648005 4.914747 1.088563 18 H 3.843936 5.549070 6.158338 6.056516 1.089333 19 O 3.467819 4.306280 4.960695 4.414527 2.348726 20 H 4.062826 4.468116 5.186922 4.338986 3.190646 21 O 2.703488 1.450079 2.054311 2.006914 4.945366 22 O 2.641247 2.277167 2.468294 3.141904 4.991627 16 17 18 19 20 16 H 0.000000 17 H 1.770201 0.000000 18 H 1.771488 1.761366 0.000000 19 O 3.310980 2.553173 2.635522 0.000000 20 H 4.061468 3.478947 3.460026 0.958375 0.000000 21 O 4.723549 4.846675 6.026987 5.226940 5.408789 22 O 4.597586 4.774082 6.068404 5.765731 6.132763 21 22 21 O 0.000000 22 O 1.301284 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 -2.476637 0.157947 2.030493 2 6 0 -2.534038 -0.542843 1.193881 3 1 0 -2.205921 -1.518087 1.554345 4 1 0 -3.574170 -0.620240 0.878684 5 6 0 -1.666786 -0.070334 0.030528 6 6 0 -0.219156 0.111747 0.510980 7 1 0 0.129492 -0.827516 0.945274 8 1 0 -0.228032 0.842735 1.327591 9 6 0 0.751693 0.575416 -0.567494 10 1 0 0.337592 1.443086 -1.084776 11 1 0 0.900035 -0.202686 -1.316600 12 6 0 2.106893 0.967985 -0.022930 13 1 0 2.776063 1.315634 -0.808636 14 1 0 2.031539 1.722846 0.759798 15 6 0 -1.762149 -1.047673 -1.132217 16 1 0 -1.305966 -2.002110 -0.869024 17 1 0 -1.259205 -0.651785 -2.012723 18 1 0 -2.806575 -1.218277 -1.390512 19 8 0 -2.171088 1.169201 -0.472861 20 1 0 -2.278398 1.775738 0.261360 21 8 0 2.765093 -0.141330 0.639581 22 8 0 3.143676 -1.050755 -0.210690 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0999043 0.7341530 0.7127523 ********************************************************************** 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 -- -19.37324 -19.32092 -19.25490 -10.35140 -10.35071 Alpha occ. eigenvalues -- -10.29414 -10.28962 -10.28032 -10.27405 -1.30755 Alpha occ. eigenvalues -- -1.13285 -0.98782 -0.91257 -0.86550 -0.79786 Alpha occ. eigenvalues -- -0.78562 -0.70787 -0.67103 -0.62088 -0.61047 Alpha occ. eigenvalues -- -0.59383 -0.57857 -0.55588 -0.54867 -0.52490 Alpha occ. eigenvalues -- -0.50376 -0.49482 -0.47308 -0.46410 -0.46106 Alpha occ. eigenvalues -- -0.45004 -0.43124 -0.42783 -0.40567 -0.36804 Alpha occ. eigenvalues -- -0.36577 -0.36209 Alpha virt. eigenvalues -- 0.02543 0.03321 0.03692 0.04378 0.05022 Alpha virt. eigenvalues -- 0.05248 0.05633 0.06085 0.06677 0.07240 Alpha virt. eigenvalues -- 0.07752 0.08157 0.09436 0.10140 0.10637 Alpha virt. eigenvalues -- 0.10801 0.10983 0.11929 0.11951 0.12394 Alpha virt. eigenvalues -- 0.12967 0.13285 0.13571 0.14105 0.14354 Alpha virt. eigenvalues -- 0.14924 0.15290 0.15639 0.15923 0.16456 Alpha virt. eigenvalues -- 0.16857 0.17232 0.17801 0.18766 0.18834 Alpha virt. eigenvalues -- 0.20010 0.20336 0.20495 0.21401 0.21780 Alpha virt. eigenvalues -- 0.22586 0.22750 0.23416 0.23520 0.23744 Alpha virt. eigenvalues -- 0.24098 0.24714 0.25191 0.25682 0.25864 Alpha virt. eigenvalues -- 0.26615 0.27147 0.27426 0.27759 0.28721 Alpha virt. eigenvalues -- 0.29098 0.29354 0.30026 0.30192 0.30988 Alpha virt. eigenvalues -- 0.31245 0.31655 0.31964 0.32581 0.33410 Alpha virt. eigenvalues -- 0.33670 0.34366 0.35021 0.35279 0.35847 Alpha virt. eigenvalues -- 0.36159 0.36498 0.36787 0.36990 0.37882 Alpha virt. eigenvalues -- 0.38011 0.38416 0.39221 0.39267 0.39448 Alpha virt. eigenvalues -- 0.40262 0.40441 0.40816 0.41494 0.41783 Alpha virt. eigenvalues -- 0.41959 0.42392 0.43051 0.43632 0.44096 Alpha virt. eigenvalues -- 0.44661 0.45404 0.45741 0.46115 0.46259 Alpha virt. eigenvalues -- 0.46968 0.47234 0.47752 0.48536 0.48827 Alpha virt. eigenvalues -- 0.49239 0.49352 0.50171 0.50756 0.50998 Alpha virt. eigenvalues -- 0.51778 0.52402 0.52565 0.53136 0.53777 Alpha virt. eigenvalues -- 0.54380 0.54834 0.55015 0.55883 0.56137 Alpha virt. eigenvalues -- 0.56887 0.57219 0.57771 0.57965 0.58718 Alpha virt. eigenvalues -- 0.58740 0.59955 0.60349 0.60760 0.60965 Alpha virt. eigenvalues -- 0.61560 0.62111 0.62593 0.63226 0.63765 Alpha virt. eigenvalues -- 0.64349 0.64935 0.66859 0.67715 0.68487 Alpha virt. eigenvalues -- 0.69114 0.69342 0.70405 0.71180 0.71796 Alpha virt. eigenvalues -- 0.73167 0.73800 0.73953 0.74252 0.75239 Alpha virt. eigenvalues -- 0.75461 0.75669 0.77169 0.77741 0.77996 Alpha virt. eigenvalues -- 0.78505 0.79247 0.79889 0.80426 0.80665 Alpha virt. eigenvalues -- 0.81580 0.81712 0.82459 0.83222 0.83534 Alpha virt. eigenvalues -- 0.84563 0.84704 0.85279 0.86087 0.86833 Alpha virt. eigenvalues -- 0.87119 0.87740 0.88604 0.88944 0.89405 Alpha virt. eigenvalues -- 0.89783 0.90375 0.90686 0.91074 0.91976 Alpha virt. eigenvalues -- 0.92369 0.92968 0.94218 0.94741 0.95100 Alpha virt. eigenvalues -- 0.95577 0.96470 0.96760 0.97188 0.97271 Alpha virt. eigenvalues -- 0.98647 0.98669 0.99349 0.99881 1.00506 Alpha virt. eigenvalues -- 1.00929 1.01712 1.02519 1.03209 1.03859 Alpha virt. eigenvalues -- 1.03998 1.04770 1.05422 1.05655 1.06391 Alpha virt. eigenvalues -- 1.07736 1.08397 1.08775 1.09740 1.10151 Alpha virt. eigenvalues -- 1.10851 1.11470 1.11976 1.12313 1.12621 Alpha virt. eigenvalues -- 1.13254 1.14355 1.14773 1.15214 1.16460 Alpha virt. eigenvalues -- 1.17497 1.17755 1.18072 1.18763 1.19433 Alpha virt. eigenvalues -- 1.20033 1.21113 1.21756 1.22383 1.23105 Alpha virt. eigenvalues -- 1.23766 1.24802 1.25678 1.26251 1.26828 Alpha virt. eigenvalues -- 1.27983 1.28490 1.29461 1.29767 1.30824 Alpha virt. eigenvalues -- 1.31387 1.32596 1.33414 1.34024 1.35025 Alpha virt. eigenvalues -- 1.36120 1.36599 1.37175 1.37727 1.38551 Alpha virt. eigenvalues -- 1.38815 1.40072 1.40996 1.41768 1.42150 Alpha virt. eigenvalues -- 1.42955 1.44665 1.45170 1.45498 1.45839 Alpha virt. eigenvalues -- 1.46387 1.47125 1.48602 1.49289 1.49776 Alpha virt. eigenvalues -- 1.50472 1.51617 1.51959 1.52572 1.53848 Alpha virt. eigenvalues -- 1.53927 1.54629 1.55781 1.56275 1.56794 Alpha virt. eigenvalues -- 1.57347 1.58142 1.58626 1.59648 1.60000 Alpha virt. eigenvalues -- 1.60134 1.61170 1.61244 1.61767 1.62621 Alpha virt. eigenvalues -- 1.63365 1.64179 1.64669 1.65289 1.66117 Alpha virt. eigenvalues -- 1.66589 1.67086 1.67612 1.67805 1.68435 Alpha virt. eigenvalues -- 1.69589 1.69744 1.71030 1.71721 1.72493 Alpha virt. eigenvalues -- 1.74426 1.74704 1.75120 1.75727 1.76629 Alpha virt. eigenvalues -- 1.77906 1.78052 1.78404 1.78948 1.80083 Alpha virt. eigenvalues -- 1.80877 1.81017 1.82851 1.83235 1.83646 Alpha virt. eigenvalues -- 1.84549 1.85514 1.86995 1.87209 1.87940 Alpha virt. eigenvalues -- 1.88487 1.90144 1.91321 1.91908 1.92326 Alpha virt. eigenvalues -- 1.93333 1.94248 1.94902 1.95759 1.96186 Alpha virt. eigenvalues -- 1.97973 1.99089 1.99915 2.00567 2.01158 Alpha virt. eigenvalues -- 2.01919 2.02903 2.03680 2.04459 2.05087 Alpha virt. eigenvalues -- 2.06589 2.07589 2.08395 2.08673 2.09132 Alpha virt. eigenvalues -- 2.10047 2.11127 2.13334 2.13848 2.14465 Alpha virt. eigenvalues -- 2.15608 2.16099 2.17122 2.18096 2.18691 Alpha virt. eigenvalues -- 2.19800 2.20658 2.21219 2.22239 2.23679 Alpha virt. eigenvalues -- 2.24551 2.26073 2.27064 2.27331 2.28918 Alpha virt. eigenvalues -- 2.30378 2.30927 2.31310 2.32460 2.34405 Alpha virt. eigenvalues -- 2.35573 2.36542 2.37854 2.39123 2.40301 Alpha virt. eigenvalues -- 2.41119 2.42250 2.43417 2.44775 2.46077 Alpha virt. eigenvalues -- 2.47209 2.47974 2.49613 2.52267 2.53094 Alpha virt. eigenvalues -- 2.53951 2.55426 2.56851 2.58673 2.61370 Alpha virt. eigenvalues -- 2.62192 2.63659 2.65833 2.66857 2.67585 Alpha virt. eigenvalues -- 2.70482 2.71218 2.74800 2.76538 2.79046 Alpha virt. eigenvalues -- 2.80380 2.80789 2.84017 2.85803 2.89106 Alpha virt. eigenvalues -- 2.89671 2.90830 2.93143 2.94240 2.96609 Alpha virt. eigenvalues -- 2.98168 2.99651 3.03071 3.03826 3.06894 Alpha virt. eigenvalues -- 3.09294 3.10174 3.12284 3.13273 3.17297 Alpha virt. eigenvalues -- 3.19955 3.21372 3.24770 3.28360 3.30714 Alpha virt. eigenvalues -- 3.31940 3.32963 3.34691 3.35221 3.36582 Alpha virt. eigenvalues -- 3.37182 3.39305 3.40537 3.42539 3.43035 Alpha virt. eigenvalues -- 3.44427 3.45175 3.46228 3.47434 3.48568 Alpha virt. eigenvalues -- 3.49784 3.50269 3.50533 3.52056 3.52497 Alpha virt. eigenvalues -- 3.55229 3.56050 3.57860 3.58214 3.60091 Alpha virt. eigenvalues -- 3.60598 3.61118 3.61716 3.62863 3.64777 Alpha virt. eigenvalues -- 3.65825 3.66564 3.66957 3.68381 3.69628 Alpha virt. eigenvalues -- 3.69984 3.70962 3.72387 3.73855 3.74128 Alpha virt. eigenvalues -- 3.75121 3.76324 3.77520 3.79113 3.79952 Alpha virt. eigenvalues -- 3.80097 3.80790 3.81689 3.83541 3.84156 Alpha virt. eigenvalues -- 3.86196 3.86745 3.88223 3.88879 3.89662 Alpha virt. eigenvalues -- 3.92340 3.93029 3.93971 3.95106 3.96372 Alpha virt. eigenvalues -- 3.97385 3.98739 3.99551 4.01836 4.02919 Alpha virt. eigenvalues -- 4.03911 4.04594 4.05493 4.07056 4.08777 Alpha virt. eigenvalues -- 4.09676 4.10185 4.11321 4.12456 4.13394 Alpha virt. eigenvalues -- 4.14539 4.16198 4.17205 4.19142 4.20430 Alpha virt. eigenvalues -- 4.21583 4.22423 4.23854 4.26190 4.26412 Alpha virt. eigenvalues -- 4.27292 4.30142 4.32005 4.32393 4.33255 Alpha virt. eigenvalues -- 4.34943 4.37406 4.37692 4.39601 4.40139 Alpha virt. eigenvalues -- 4.42049 4.43204 4.44773 4.45380 4.46887 Alpha virt. eigenvalues -- 4.48064 4.49527 4.51952 4.52593 4.53098 Alpha virt. eigenvalues -- 4.54374 4.56956 4.58186 4.58661 4.61272 Alpha virt. eigenvalues -- 4.61738 4.63234 4.63827 4.64214 4.66853 Alpha virt. eigenvalues -- 4.67695 4.69301 4.70037 4.71438 4.72373 Alpha virt. eigenvalues -- 4.75537 4.76158 4.77283 4.80093 4.81174 Alpha virt. eigenvalues -- 4.81879 4.85588 4.86287 4.87225 4.88971 Alpha virt. eigenvalues -- 4.89776 4.91472 4.92081 4.92632 4.95371 Alpha virt. eigenvalues -- 4.97802 4.98990 4.99902 5.03234 5.04208 Alpha virt. eigenvalues -- 5.05291 5.06545 5.07698 5.09045 5.10761 Alpha virt. eigenvalues -- 5.11893 5.13136 5.13423 5.14841 5.16717 Alpha virt. eigenvalues -- 5.17758 5.19268 5.20276 5.21915 5.23367 Alpha virt. eigenvalues -- 5.24101 5.25329 5.27725 5.29281 5.31142 Alpha virt. eigenvalues -- 5.33054 5.33938 5.35181 5.37069 5.38668 Alpha virt. eigenvalues -- 5.39499 5.41057 5.42303 5.43866 5.46131 Alpha virt. eigenvalues -- 5.47753 5.50369 5.51639 5.52845 5.53914 Alpha virt. eigenvalues -- 5.56734 5.61181 5.62619 5.64071 5.65661 Alpha virt. eigenvalues -- 5.68568 5.70656 5.71390 5.72088 5.78180 Alpha virt. eigenvalues -- 5.82548 5.83557 5.87502 5.89402 5.89878 Alpha virt. eigenvalues -- 5.91138 5.92403 5.93486 5.95911 5.99982 Alpha virt. eigenvalues -- 6.00464 6.02378 6.05087 6.06849 6.09175 Alpha virt. eigenvalues -- 6.13318 6.17717 6.18499 6.20984 6.23994 Alpha virt. eigenvalues -- 6.25185 6.35910 6.39815 6.41713 6.47574 Alpha virt. eigenvalues -- 6.49662 6.53383 6.58190 6.59602 6.59875 Alpha virt. eigenvalues -- 6.63248 6.63895 6.66670 6.68384 6.68798 Alpha virt. eigenvalues -- 6.70884 6.73334 6.76214 6.77783 6.80031 Alpha virt. eigenvalues -- 6.83179 6.87843 6.92772 6.96582 7.05521 Alpha virt. eigenvalues -- 7.06419 7.12234 7.16395 7.19108 7.23175 Alpha virt. eigenvalues -- 7.24241 7.27072 7.33197 7.38991 7.42968 Alpha virt. eigenvalues -- 7.55128 7.67599 7.75939 7.92285 7.95829 Alpha virt. eigenvalues -- 8.23861 8.32657 13.23868 14.83885 16.79990 Alpha virt. eigenvalues -- 17.31971 17.74991 17.80580 18.13046 18.46554 Alpha virt. eigenvalues -- 19.38913 Beta occ. eigenvalues -- -19.36434 -19.30415 -19.25490 -10.35175 -10.35071 Beta occ. eigenvalues -- -10.29386 -10.28963 -10.28032 -10.27405 -1.27919 Beta occ. eigenvalues -- -1.13285 -0.95963 -0.90854 -0.85895 -0.79785 Beta occ. eigenvalues -- -0.78001 -0.70160 -0.67038 -0.60652 -0.60064 Beta occ. eigenvalues -- -0.57401 -0.56974 -0.55303 -0.52947 -0.52187 Beta occ. eigenvalues -- -0.50183 -0.47407 -0.47191 -0.46070 -0.45213 Beta occ. eigenvalues -- -0.44840 -0.42880 -0.42244 -0.40523 -0.36425 Beta occ. eigenvalues -- -0.34872 Beta virt. eigenvalues -- -0.03155 0.02553 0.03377 0.03714 0.04397 Beta virt. eigenvalues -- 0.05088 0.05263 0.05650 0.06147 0.06686 Beta virt. eigenvalues -- 0.07275 0.07773 0.08202 0.09463 0.10203 Beta virt. eigenvalues -- 0.10692 0.10815 0.10999 0.11940 0.12043 Beta virt. eigenvalues -- 0.12441 0.12989 0.13299 0.13588 0.14125 Beta virt. eigenvalues -- 0.14372 0.14947 0.15455 0.15833 0.16011 Beta virt. eigenvalues -- 0.16541 0.16911 0.17261 0.17986 0.18817 Beta virt. eigenvalues -- 0.18884 0.20060 0.20383 0.20531 0.21519 Beta virt. eigenvalues -- 0.21840 0.22763 0.22972 0.23483 0.23606 Beta virt. eigenvalues -- 0.23804 0.24388 0.24864 0.25406 0.25804 Beta virt. eigenvalues -- 0.25944 0.26708 0.27283 0.27520 0.27975 Beta virt. eigenvalues -- 0.28841 0.29119 0.29505 0.30085 0.30240 Beta virt. eigenvalues -- 0.31077 0.31310 0.31723 0.32132 0.32612 Beta virt. eigenvalues -- 0.33457 0.33703 0.34414 0.35070 0.35305 Beta virt. eigenvalues -- 0.35906 0.36169 0.36530 0.36840 0.37022 Beta virt. eigenvalues -- 0.37893 0.38059 0.38438 0.39236 0.39288 Beta virt. eigenvalues -- 0.39458 0.40286 0.40473 0.40847 0.41533 Beta virt. eigenvalues -- 0.41805 0.42046 0.42413 0.43079 0.43663 Beta virt. eigenvalues -- 0.44157 0.44720 0.45436 0.45763 0.46148 Beta virt. eigenvalues -- 0.46288 0.47018 0.47277 0.47772 0.48569 Beta virt. eigenvalues -- 0.48857 0.49277 0.49367 0.50194 0.50779 Beta virt. eigenvalues -- 0.51020 0.51803 0.52434 0.52598 0.53162 Beta virt. eigenvalues -- 0.53848 0.54409 0.54854 0.55055 0.55918 Beta virt. eigenvalues -- 0.56164 0.56919 0.57222 0.57789 0.57973 Beta virt. eigenvalues -- 0.58740 0.58919 0.60003 0.60389 0.60790 Beta virt. eigenvalues -- 0.61000 0.61586 0.62167 0.62662 0.63261 Beta virt. eigenvalues -- 0.63783 0.64365 0.65008 0.66921 0.67780 Beta virt. eigenvalues -- 0.68541 0.69148 0.69451 0.70434 0.71207 Beta virt. eigenvalues -- 0.71831 0.73315 0.73822 0.74053 0.74446 Beta virt. eigenvalues -- 0.75269 0.75523 0.75709 0.77232 0.77796 Beta virt. eigenvalues -- 0.78032 0.78536 0.79346 0.79988 0.80667 Beta virt. eigenvalues -- 0.80848 0.81646 0.81805 0.82598 0.83225 Beta virt. eigenvalues -- 0.83654 0.84614 0.84770 0.85339 0.86187 Beta virt. eigenvalues -- 0.86888 0.87166 0.87785 0.88655 0.89084 Beta virt. eigenvalues -- 0.89469 0.89888 0.90613 0.90739 0.91099 Beta virt. eigenvalues -- 0.92116 0.92420 0.93037 0.94329 0.94895 Beta virt. eigenvalues -- 0.95162 0.95665 0.96577 0.96849 0.97252 Beta virt. eigenvalues -- 0.97337 0.98701 0.98780 0.99403 1.00029 Beta virt. eigenvalues -- 1.00578 1.00992 1.01798 1.02583 1.03243 Beta virt. eigenvalues -- 1.03908 1.04048 1.04809 1.05464 1.05767 Beta virt. eigenvalues -- 1.06465 1.07782 1.08432 1.08818 1.09823 Beta virt. eigenvalues -- 1.10196 1.10981 1.11496 1.12006 1.12370 Beta virt. eigenvalues -- 1.12655 1.13276 1.14402 1.14823 1.15277 Beta virt. eigenvalues -- 1.16583 1.17519 1.17768 1.18083 1.18809 Beta virt. eigenvalues -- 1.19488 1.20048 1.21235 1.21778 1.22418 Beta virt. eigenvalues -- 1.23243 1.23780 1.24880 1.25747 1.26284 Beta virt. eigenvalues -- 1.26870 1.27982 1.28535 1.29486 1.29803 Beta virt. eigenvalues -- 1.30849 1.31441 1.32647 1.33471 1.34111 Beta virt. eigenvalues -- 1.35074 1.36169 1.36616 1.37210 1.37827 Beta virt. eigenvalues -- 1.38600 1.38912 1.40126 1.41021 1.41959 Beta virt. eigenvalues -- 1.42173 1.42991 1.44704 1.45186 1.45611 Beta virt. eigenvalues -- 1.45917 1.46436 1.47210 1.48654 1.49305 Beta virt. eigenvalues -- 1.49873 1.50572 1.51693 1.52093 1.52597 Beta virt. eigenvalues -- 1.53898 1.54008 1.54698 1.55852 1.56307 Beta virt. eigenvalues -- 1.56923 1.57401 1.58181 1.58670 1.59673 Beta virt. eigenvalues -- 1.60117 1.60193 1.61220 1.61335 1.61830 Beta virt. eigenvalues -- 1.62668 1.63396 1.64228 1.64708 1.65313 Beta virt. eigenvalues -- 1.66147 1.66659 1.67172 1.67660 1.67839 Beta virt. eigenvalues -- 1.68522 1.69608 1.69817 1.71084 1.71768 Beta virt. eigenvalues -- 1.72567 1.74489 1.74770 1.75235 1.75757 Beta virt. eigenvalues -- 1.76716 1.77946 1.78086 1.78459 1.79022 Beta virt. eigenvalues -- 1.80137 1.81012 1.81072 1.82929 1.83316 Beta virt. eigenvalues -- 1.83841 1.84626 1.85757 1.87080 1.87278 Beta virt. eigenvalues -- 1.88024 1.88525 1.90191 1.91434 1.91968 Beta virt. eigenvalues -- 1.92374 1.93431 1.94294 1.95001 1.95795 Beta virt. eigenvalues -- 1.96550 1.98169 1.99213 2.00105 2.00641 Beta virt. eigenvalues -- 2.01238 2.01971 2.03185 2.03864 2.04523 Beta virt. eigenvalues -- 2.05426 2.06890 2.07927 2.08530 2.08926 Beta virt. eigenvalues -- 2.09245 2.10226 2.11622 2.13429 2.14004 Beta virt. eigenvalues -- 2.14606 2.15974 2.16331 2.17554 2.18243 Beta virt. eigenvalues -- 2.18977 2.20447 2.20959 2.21362 2.22724 Beta virt. eigenvalues -- 2.24014 2.24936 2.26318 2.27381 2.27737 Beta virt. eigenvalues -- 2.29321 2.30572 2.31404 2.31949 2.32601 Beta virt. eigenvalues -- 2.34564 2.35964 2.36624 2.38116 2.39385 Beta virt. eigenvalues -- 2.40668 2.41304 2.42389 2.43704 2.45060 Beta virt. eigenvalues -- 2.46401 2.47458 2.48130 2.49759 2.52355 Beta virt. eigenvalues -- 2.53360 2.54121 2.55856 2.57095 2.58906 Beta virt. eigenvalues -- 2.61568 2.62502 2.63770 2.65901 2.67143 Beta virt. eigenvalues -- 2.68020 2.70609 2.71409 2.75141 2.76791 Beta virt. eigenvalues -- 2.79296 2.80560 2.80913 2.84334 2.85979 Beta virt. eigenvalues -- 2.89204 2.90047 2.91524 2.93283 2.94280 Beta virt. eigenvalues -- 2.97143 2.98602 2.99711 3.03276 3.03940 Beta virt. eigenvalues -- 3.06928 3.09330 3.10448 3.12441 3.13639 Beta virt. eigenvalues -- 3.17490 3.20384 3.22005 3.25028 3.28383 Beta virt. eigenvalues -- 3.31081 3.31996 3.33007 3.34864 3.35326 Beta virt. eigenvalues -- 3.36772 3.37299 3.39368 3.40714 3.42689 Beta virt. eigenvalues -- 3.43096 3.44469 3.45348 3.46512 3.47495 Beta virt. eigenvalues -- 3.48754 3.49851 3.50365 3.50636 3.52101 Beta virt. eigenvalues -- 3.52526 3.55255 3.56071 3.57922 3.58294 Beta virt. eigenvalues -- 3.60130 3.60660 3.61144 3.61776 3.62897 Beta virt. eigenvalues -- 3.64850 3.65859 3.66606 3.67010 3.68414 Beta virt. eigenvalues -- 3.69657 3.70002 3.71047 3.72393 3.73877 Beta virt. eigenvalues -- 3.74168 3.75146 3.76356 3.77598 3.79128 Beta virt. eigenvalues -- 3.80027 3.80179 3.80818 3.81815 3.83588 Beta virt. eigenvalues -- 3.84194 3.86217 3.86824 3.88264 3.88965 Beta virt. eigenvalues -- 3.89714 3.92419 3.93066 3.93981 3.95189 Beta virt. eigenvalues -- 3.96406 3.97426 3.98844 3.99576 4.01924 Beta virt. eigenvalues -- 4.02997 4.03992 4.04748 4.05526 4.07136 Beta virt. eigenvalues -- 4.08816 4.09829 4.10221 4.11381 4.12657 Beta virt. eigenvalues -- 4.13522 4.14590 4.16292 4.17349 4.19516 Beta virt. eigenvalues -- 4.20514 4.21828 4.22571 4.23969 4.26273 Beta virt. eigenvalues -- 4.26475 4.27352 4.30191 4.32196 4.32639 Beta virt. eigenvalues -- 4.33647 4.35046 4.37521 4.38182 4.39676 Beta virt. eigenvalues -- 4.40237 4.42372 4.43469 4.44842 4.46194 Beta virt. eigenvalues -- 4.47396 4.48426 4.50152 4.51992 4.52737 Beta virt. eigenvalues -- 4.53178 4.54531 4.57311 4.58209 4.58794 Beta virt. eigenvalues -- 4.61463 4.61792 4.63281 4.63909 4.64871 Beta virt. eigenvalues -- 4.66901 4.67984 4.69360 4.70371 4.71496 Beta virt. eigenvalues -- 4.72609 4.75659 4.76308 4.77511 4.80925 Beta virt. eigenvalues -- 4.81258 4.81918 4.85619 4.86350 4.87574 Beta virt. eigenvalues -- 4.89004 4.89817 4.91659 4.92140 4.92992 Beta virt. eigenvalues -- 4.95443 4.97887 4.99073 4.99946 5.03304 Beta virt. eigenvalues -- 5.04292 5.05340 5.06580 5.07768 5.09072 Beta virt. eigenvalues -- 5.10835 5.11935 5.13206 5.13504 5.14988 Beta virt. eigenvalues -- 5.16743 5.17773 5.19320 5.20324 5.21924 Beta virt. eigenvalues -- 5.23400 5.24190 5.25415 5.27746 5.29301 Beta virt. eigenvalues -- 5.31182 5.33083 5.33982 5.35246 5.37093 Beta virt. eigenvalues -- 5.38688 5.39552 5.41104 5.42338 5.43916 Beta virt. eigenvalues -- 5.46179 5.47787 5.50387 5.51688 5.52901 Beta virt. eigenvalues -- 5.53974 5.56814 5.61228 5.62752 5.64176 Beta virt. eigenvalues -- 5.65781 5.68600 5.70704 5.71800 5.72165 Beta virt. eigenvalues -- 5.78273 5.82801 5.84326 5.87556 5.89796 Beta virt. eigenvalues -- 5.90247 5.91485 5.92470 5.94947 5.95943 Beta virt. eigenvalues -- 6.00209 6.00629 6.02499 6.05755 6.07252 Beta virt. eigenvalues -- 6.09262 6.13876 6.18349 6.18907 6.23413 Beta virt. eigenvalues -- 6.26206 6.28948 6.37594 6.40063 6.43444 Beta virt. eigenvalues -- 6.49620 6.49989 6.54548 6.58246 6.60163 Beta virt. eigenvalues -- 6.61249 6.63602 6.64606 6.67958 6.68905 Beta virt. eigenvalues -- 6.70272 6.70961 6.73487 6.79096 6.82257 Beta virt. eigenvalues -- 6.83080 6.84383 6.89292 6.96167 6.99744 Beta virt. eigenvalues -- 7.05570 7.06538 7.16472 7.18203 7.19201 Beta virt. eigenvalues -- 7.24061 7.25096 7.29168 7.34588 7.39132 Beta virt. eigenvalues -- 7.46084 7.55146 7.67602 7.76950 7.93542 Beta virt. eigenvalues -- 7.95870 8.24905 8.32664 13.26766 14.85293 Beta virt. eigenvalues -- 16.79990 17.31974 17.74995 17.80581 18.13050 Beta virt. eigenvalues -- 18.46561 19.38916 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.406589 0.456992 0.025665 -0.020934 -0.067573 -0.011869 2 C 0.456992 6.934339 0.463748 0.424901 -0.331182 -0.027345 3 H 0.025665 0.463748 0.356804 -0.004255 -0.040017 -0.028073 4 H -0.020934 0.424901 -0.004255 0.401927 0.003437 0.000328 5 C -0.067573 -0.331182 -0.040017 0.003437 5.821569 -0.194398 6 C -0.011869 -0.027345 -0.028073 0.000328 -0.194398 6.258795 7 H -0.007040 -0.042034 -0.021420 0.000974 0.013845 0.339154 8 H -0.053091 -0.127220 -0.006439 -0.002299 -0.113499 0.343902 9 C 0.008311 -0.002967 0.005379 -0.000338 0.105242 -0.051509 10 H 0.005169 0.012158 0.000534 -0.000065 0.033295 -0.030573 11 H 0.001063 0.008398 0.003303 -0.000687 0.015792 -0.091846 12 C -0.000673 -0.017422 -0.000022 -0.000075 -0.117952 0.083015 13 H -0.000328 -0.000518 -0.000011 -0.000011 -0.003858 0.021449 14 H -0.000085 -0.001240 -0.000348 0.000121 -0.016500 0.000671 15 C -0.004459 -0.127091 -0.011560 -0.039609 -0.621061 -0.061131 16 H -0.007379 -0.042323 -0.005689 0.002260 -0.076987 -0.012779 17 H -0.001994 0.015899 0.002426 -0.003338 -0.059732 -0.039522 18 H 0.002946 -0.039156 -0.005442 -0.013569 -0.075466 0.016100 19 O -0.002188 0.006727 -0.003563 -0.012773 -0.613120 0.126023 20 H 0.011744 0.003640 -0.002596 0.007607 0.030363 0.022544 21 O 0.000542 0.000128 -0.000422 0.000026 0.011941 -0.028403 22 O 0.000197 0.001340 0.000305 0.000042 -0.007610 0.009425 7 8 9 10 11 12 1 H -0.007040 -0.053091 0.008311 0.005169 0.001063 -0.000673 2 C -0.042034 -0.127220 -0.002967 0.012158 0.008398 -0.017422 3 H -0.021420 -0.006439 0.005379 0.000534 0.003303 -0.000022 4 H 0.000974 -0.002299 -0.000338 -0.000065 -0.000687 -0.000075 5 C 0.013845 -0.113499 0.105242 0.033295 0.015792 -0.117952 6 C 0.339154 0.343902 -0.051509 -0.030573 -0.091846 0.083015 7 H 0.638226 -0.067418 -0.062686 0.040432 -0.072807 -0.055196 8 H -0.067418 0.733791 -0.154592 -0.099387 0.017692 0.056794 9 C -0.062686 -0.154592 6.089494 0.465387 0.425400 -0.306326 10 H 0.040432 -0.099387 0.465387 0.731257 -0.151435 -0.222131 11 H -0.072807 0.017692 0.425400 -0.151435 0.666930 0.028062 12 C -0.055196 0.056794 -0.306326 -0.222131 0.028062 6.246565 13 H 0.000637 0.010096 -0.046241 -0.008820 -0.039303 0.382805 14 H -0.011607 0.008649 -0.078159 -0.029606 0.002062 0.403201 15 C 0.005438 0.057764 -0.039005 -0.005794 -0.037391 0.005830 16 H 0.006565 0.012893 -0.004400 -0.005664 -0.008146 0.005994 17 H -0.005905 0.010592 -0.019229 -0.029547 0.006675 0.007037 18 H 0.002892 -0.000185 0.003536 0.003685 0.001258 -0.000884 19 O 0.003067 0.045088 -0.002258 -0.046574 0.014240 0.015687 20 H -0.004196 -0.009853 0.004135 0.002942 0.000089 0.000957 21 O -0.028241 -0.016201 0.096285 0.005043 0.018285 -0.115303 22 O 0.011910 -0.011454 -0.025503 0.025955 -0.038680 -0.043062 13 14 15 16 17 18 1 H -0.000328 -0.000085 -0.004459 -0.007379 -0.001994 0.002946 2 C -0.000518 -0.001240 -0.127091 -0.042323 0.015899 -0.039156 3 H -0.000011 -0.000348 -0.011560 -0.005689 0.002426 -0.005442 4 H -0.000011 0.000121 -0.039609 0.002260 -0.003338 -0.013569 5 C -0.003858 -0.016500 -0.621061 -0.076987 -0.059732 -0.075466 6 C 0.021449 0.000671 -0.061131 -0.012779 -0.039522 0.016100 7 H 0.000637 -0.011607 0.005438 0.006565 -0.005905 0.002892 8 H 0.010096 0.008649 0.057764 0.012893 0.010592 -0.000185 9 C -0.046241 -0.078159 -0.039005 -0.004400 -0.019229 0.003536 10 H -0.008820 -0.029606 -0.005794 -0.005664 -0.029547 0.003685 11 H -0.039303 0.002062 -0.037391 -0.008146 0.006675 0.001258 12 C 0.382805 0.403201 0.005830 0.005994 0.007037 -0.000884 13 H 0.457851 -0.043004 0.002675 0.000709 0.000817 -0.000083 14 H -0.043004 0.442997 0.003959 0.000503 0.001695 -0.000143 15 C 0.002675 0.003959 6.903863 0.435024 0.370263 0.522528 16 H 0.000709 0.000503 0.435024 0.374599 0.008436 -0.000006 17 H 0.000817 0.001695 0.370263 0.008436 0.447957 -0.036651 18 H -0.000083 -0.000143 0.522528 -0.000006 -0.036651 0.425173 19 O 0.002432 0.001523 0.050223 0.007299 0.055155 -0.018298 20 H 0.000061 -0.000435 -0.029796 -0.000480 -0.009892 0.003685 21 O -0.090483 0.085138 -0.002302 -0.001049 -0.001602 0.000349 22 O 0.030466 0.000184 0.000178 -0.000312 -0.000741 0.000000 19 20 21 22 1 H -0.002188 0.011744 0.000542 0.000197 2 C 0.006727 0.003640 0.000128 0.001340 3 H -0.003563 -0.002596 -0.000422 0.000305 4 H -0.012773 0.007607 0.000026 0.000042 5 C -0.613120 0.030363 0.011941 -0.007610 6 C 0.126023 0.022544 -0.028403 0.009425 7 H 0.003067 -0.004196 -0.028241 0.011910 8 H 0.045088 -0.009853 -0.016201 -0.011454 9 C -0.002258 0.004135 0.096285 -0.025503 10 H -0.046574 0.002942 0.005043 0.025955 11 H 0.014240 0.000089 0.018285 -0.038680 12 C 0.015687 0.000957 -0.115303 -0.043062 13 H 0.002432 0.000061 -0.090483 0.030466 14 H 0.001523 -0.000435 0.085138 0.000184 15 C 0.050223 -0.029796 -0.002302 0.000178 16 H 0.007299 -0.000480 -0.001049 -0.000312 17 H 0.055155 -0.009892 -0.001602 -0.000741 18 H -0.018298 0.003685 0.000349 0.000000 19 O 9.145440 0.110311 -0.002519 -0.000703 20 H 0.110311 0.735797 0.000091 -0.000079 21 O -0.002519 0.000091 8.550674 -0.296362 22 O -0.000703 -0.000079 -0.296362 8.699301 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.001931 0.001602 0.000418 0.000069 0.002656 -0.002103 2 C 0.001602 0.003220 0.000866 -0.000522 -0.002809 0.000274 3 H 0.000418 0.000866 0.000168 -0.000286 -0.000560 -0.000265 4 H 0.000069 -0.000522 -0.000286 0.000299 -0.001083 0.001598 5 C 0.002656 -0.002809 -0.000560 -0.001083 0.006525 -0.006261 6 C -0.002103 0.000274 -0.000265 0.001598 -0.006261 0.014051 7 H 0.001314 0.000415 0.000588 -0.000317 0.001624 -0.002405 8 H -0.001585 -0.003517 -0.000539 0.000279 -0.000089 0.000074 9 C -0.000516 -0.000101 -0.000369 0.000315 0.004022 -0.004751 10 H 0.000576 0.003803 0.000290 0.000093 -0.003423 -0.014657 11 H -0.000281 -0.001199 -0.000347 0.000134 0.001328 0.008420 12 C -0.000207 -0.001177 -0.000047 -0.000073 -0.002217 0.009889 13 H 0.000016 -0.000009 0.000048 -0.000024 -0.000365 -0.004065 14 H -0.000009 -0.000241 0.000071 -0.000051 -0.000201 -0.000982 15 C 0.000988 0.001446 0.000245 -0.001026 -0.002490 0.000145 16 H 0.000413 -0.000598 0.000166 -0.000339 0.000769 0.000078 17 H 0.000066 -0.001293 -0.000057 -0.000072 0.002154 0.002498 18 H -0.000569 0.000204 -0.000207 0.000611 -0.001253 -0.001325 19 O -0.000325 -0.000231 0.000008 0.000219 -0.000836 0.000523 20 H -0.000404 -0.000266 -0.000064 0.000105 0.000894 -0.000370 21 O -0.000168 -0.000785 -0.000279 0.000034 0.002119 -0.002150 22 O 0.000009 0.000889 0.000082 0.000046 -0.001235 0.010628 7 8 9 10 11 12 1 H 0.001314 -0.001585 -0.000516 0.000576 -0.000281 -0.000207 2 C 0.000415 -0.003517 -0.000101 0.003803 -0.001199 -0.001177 3 H 0.000588 -0.000539 -0.000369 0.000290 -0.000347 -0.000047 4 H -0.000317 0.000279 0.000315 0.000093 0.000134 -0.000073 5 C 0.001624 -0.000089 0.004022 -0.003423 0.001328 -0.002217 6 C -0.002405 0.000074 -0.004751 -0.014657 0.008420 0.009889 7 H 0.000918 -0.009060 0.003039 0.009154 -0.005152 0.003686 8 H -0.009060 0.019021 -0.000865 -0.021646 0.007620 0.004669 9 C 0.003039 -0.000865 0.071493 -0.031540 -0.002521 -0.026650 10 H 0.009154 -0.021646 -0.031540 0.159884 -0.051238 -0.033436 11 H -0.005152 0.007620 -0.002521 -0.051238 0.025201 0.004062 12 C 0.003686 0.004669 -0.026650 -0.033436 0.004062 -0.005761 13 H -0.000252 -0.000911 0.001699 -0.005688 0.005712 0.016608 14 H 0.002235 -0.000984 -0.001363 -0.006251 0.000970 0.013309 15 C -0.000551 0.000084 0.000692 0.000689 0.000504 0.000495 16 H 0.000587 -0.000631 0.001601 0.000568 0.000095 0.000052 17 H -0.001686 0.001165 0.002458 -0.010011 0.006263 0.000046 18 H 0.000067 0.000437 -0.000679 -0.000426 -0.000451 0.000284 19 O -0.000577 0.000970 0.001351 -0.001663 0.000727 0.000211 20 H -0.000019 0.000575 -0.000457 -0.000248 -0.000084 0.000126 21 O -0.009501 0.008724 0.007127 -0.008307 0.007369 -0.005475 22 O 0.003373 -0.001745 -0.007620 0.005808 -0.009301 0.009818 13 14 15 16 17 18 1 H 0.000016 -0.000009 0.000988 0.000413 0.000066 -0.000569 2 C -0.000009 -0.000241 0.001446 -0.000598 -0.001293 0.000204 3 H 0.000048 0.000071 0.000245 0.000166 -0.000057 -0.000207 4 H -0.000024 -0.000051 -0.001026 -0.000339 -0.000072 0.000611 5 C -0.000365 -0.000201 -0.002490 0.000769 0.002154 -0.001253 6 C -0.004065 -0.000982 0.000145 0.000078 0.002498 -0.001325 7 H -0.000252 0.002235 -0.000551 0.000587 -0.001686 0.000067 8 H -0.000911 -0.000984 0.000084 -0.000631 0.001165 0.000437 9 C 0.001699 -0.001363 0.000692 0.001601 0.002458 -0.000679 10 H -0.005688 -0.006251 0.000689 0.000568 -0.010011 -0.000426 11 H 0.005712 0.000970 0.000504 0.000095 0.006263 -0.000451 12 C 0.016608 0.013309 0.000495 0.000052 0.000046 0.000284 13 H -0.002814 0.000138 -0.000053 -0.000092 -0.000272 0.000058 14 H 0.000138 -0.000810 -0.000186 -0.000054 -0.000230 0.000060 15 C -0.000053 -0.000186 0.003452 -0.000392 -0.006186 0.002881 16 H -0.000092 -0.000054 -0.000392 -0.001879 -0.002847 0.002354 17 H -0.000272 -0.000230 -0.006186 -0.002847 0.006365 0.002481 18 H 0.000058 0.000060 0.002881 0.002354 0.002481 -0.004958 19 O -0.000164 -0.000024 -0.000447 -0.000395 -0.000611 0.000721 20 H 0.000032 0.000104 0.000224 0.000118 0.000270 -0.000274 21 O -0.006764 -0.003535 0.000996 0.000303 0.000702 -0.000019 22 O -0.003233 0.001939 -0.000754 0.000139 -0.000457 -0.000162 19 20 21 22 1 H -0.000325 -0.000404 -0.000168 0.000009 2 C -0.000231 -0.000266 -0.000785 0.000889 3 H 0.000008 -0.000064 -0.000279 0.000082 4 H 0.000219 0.000105 0.000034 0.000046 5 C -0.000836 0.000894 0.002119 -0.001235 6 C 0.000523 -0.000370 -0.002150 0.010628 7 H -0.000577 -0.000019 -0.009501 0.003373 8 H 0.000970 0.000575 0.008724 -0.001745 9 C 0.001351 -0.000457 0.007127 -0.007620 10 H -0.001663 -0.000248 -0.008307 0.005808 11 H 0.000727 -0.000084 0.007369 -0.009301 12 C 0.000211 0.000126 -0.005475 0.009818 13 H -0.000164 0.000032 -0.006764 -0.003233 14 H -0.000024 0.000104 -0.003535 0.001939 15 C -0.000447 0.000224 0.000996 -0.000754 16 H -0.000395 0.000118 0.000303 0.000139 17 H -0.000611 0.000270 0.000702 -0.000457 18 H 0.000721 -0.000274 -0.000019 -0.000162 19 O 0.000239 0.000113 0.000315 0.000005 20 H 0.000113 -0.000273 -0.000017 -0.000024 21 O 0.000315 -0.000017 0.460670 -0.162325 22 O 0.000005 -0.000024 -0.162325 0.857701 Mulliken charges and spin densities: 1 2 1 H 0.258394 0.000030 2 C -1.569776 -0.000029 3 H 0.271693 -0.000068 4 H 0.256331 0.000008 5 C 2.303469 -0.000729 6 C -0.643958 0.008846 7 H 0.315411 -0.002522 8 H 0.364376 0.002049 9 C -0.409957 0.016365 10 H 0.303738 -0.007669 11 H 0.231045 -0.002169 12 C -0.356900 -0.011788 13 H 0.322662 -0.000396 14 H 0.230421 0.003906 15 C -1.378549 0.000756 16 H 0.310932 0.000015 17 H 0.281201 0.000747 18 H 0.207733 -0.000163 19 O -0.881217 0.000130 20 H 0.123361 0.000064 21 O -0.185614 0.289035 22 O -0.354797 0.703581 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.783358 -0.000059 5 C 2.303469 -0.000729 6 C 0.035829 0.008373 9 C 0.124826 0.006527 12 C 0.196183 -0.008278 15 C -0.578683 0.001355 19 O -0.757856 0.000194 21 O -0.185614 0.289035 22 O -0.354797 0.703581 Electronic spatial extent (au): = 1691.0527 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4457 Y= 1.7564 Z= 1.0763 Tot= 2.5166 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.2618 YY= -54.0399 ZZ= -56.6473 XY= 7.1959 XZ= -4.4489 YZ= 2.4939 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9454 YY= 4.2764 ZZ= 1.6690 XY= 7.1959 XZ= -4.4489 YZ= 2.4939 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.7227 YYY= 8.7573 ZZZ= -0.7941 XYY= 0.7468 XXY= 16.8704 XXZ= 4.2998 XZZ= 5.2080 YZZ= 1.2141 YYZ= 5.1566 XYZ= -6.4622 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1623.1034 YYYY= -291.4985 ZZZZ= -278.7928 XXXY= 40.6487 XXXZ= -17.6105 YYYX= -25.7099 YYYZ= 4.0797 ZZZX= 5.4846 ZZZY= 1.2634 XXYY= -308.5503 XXZZ= -312.4679 YYZZ= -95.9258 XXYZ= 13.4700 YYXZ= -7.1420 ZZXY= -3.8306 N-N= 4.879447976840D+02 E-N=-2.056050701727D+03 KE= 4.593193826936D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.00282 -0.00100 -0.00094 2 C(13) -0.00002 -0.01892 -0.00675 -0.00631 3 H(1) 0.00000 0.00551 0.00197 0.00184 4 H(1) 0.00000 0.01123 0.00401 0.00375 5 C(13) 0.00003 0.02871 0.01025 0.00958 6 C(13) -0.00032 -0.35472 -0.12657 -0.11832 7 H(1) 0.00006 0.27868 0.09944 0.09296 8 H(1) 0.00003 0.11418 0.04074 0.03809 9 C(13) 0.00544 6.11223 2.18099 2.03882 10 H(1) -0.00039 -1.74896 -0.62407 -0.58339 11 H(1) -0.00015 -0.67536 -0.24099 -0.22528 12 C(13) -0.01091 -12.26446 -4.37627 -4.09098 13 H(1) 0.00390 17.44321 6.22417 5.81843 14 H(1) 0.00002 0.07124 0.02542 0.02376 15 C(13) 0.00006 0.06223 0.02221 0.02076 16 H(1) 0.00000 0.01626 0.00580 0.00542 17 H(1) 0.00001 0.05739 0.02048 0.01914 18 H(1) 0.00000 0.00972 0.00347 0.00324 19 O(17) 0.00001 -0.00775 -0.00277 -0.00259 20 H(1) 0.00000 -0.00281 -0.00100 -0.00094 21 O(17) 0.04076 -24.70613 -8.81576 -8.24108 22 O(17) 0.03986 -24.16258 -8.62181 -8.05977 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001181 -0.000688 -0.000493 2 Atom 0.001546 -0.000827 -0.000719 3 Atom 0.001517 -0.000820 -0.000697 4 Atom 0.000993 -0.000509 -0.000484 5 Atom 0.002725 -0.001336 -0.001389 6 Atom 0.006903 -0.003232 -0.003671 7 Atom 0.009130 -0.004919 -0.004211 8 Atom 0.003600 -0.001632 -0.001968 9 Atom 0.013737 -0.009066 -0.004671 10 Atom 0.001123 0.000928 -0.002050 11 Atom 0.006175 -0.005026 -0.001149 12 Atom -0.003293 0.009726 -0.006433 13 Atom -0.009886 0.012732 -0.002846 14 Atom -0.003963 0.012417 -0.008454 15 Atom 0.002140 -0.001117 -0.001023 16 Atom 0.002490 -0.001134 -0.001355 17 Atom 0.001907 -0.001341 -0.000565 18 Atom 0.001229 -0.000662 -0.000567 19 Atom 0.001620 -0.000684 -0.000936 20 Atom 0.001099 -0.000353 -0.000746 21 Atom 1.086743 -0.268156 -0.818587 22 Atom 2.029307 -0.563418 -1.465889 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000277 -0.000674 0.000108 2 Atom -0.000058 -0.000497 0.000025 3 Atom 0.000393 -0.000693 -0.000101 4 Atom -0.000013 -0.000183 0.000007 5 Atom -0.000549 0.000007 0.000002 6 Atom -0.002436 -0.000671 0.000305 7 Atom 0.001274 -0.003737 0.000030 8 Atom -0.002913 -0.002230 0.001007 9 Atom 0.002464 0.019404 0.004571 10 Atom -0.003971 0.002945 -0.002304 11 Atom -0.005568 0.008572 -0.001409 12 Atom -0.012604 0.005929 -0.004995 13 Atom -0.003907 0.001770 -0.010326 14 Atom -0.008024 -0.001461 0.002240 15 Atom 0.000325 0.000812 -0.000030 16 Atom 0.001111 0.000834 0.000269 17 Atom -0.000027 0.001610 0.000016 18 Atom 0.000164 0.000481 0.000045 19 Atom -0.000832 0.000238 -0.000050 20 Atom -0.000869 -0.000056 0.000042 21 Atom 0.992544 -0.189209 -0.139311 22 Atom 1.833496 -0.329207 -0.193112 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0007 -0.395 -0.141 -0.132 0.1524 -0.6823 0.7150 1 H(1) Bbb -0.0007 -0.384 -0.137 -0.128 0.3233 0.7181 0.6163 Bcc 0.0015 0.779 0.278 0.260 0.9339 -0.1373 -0.3300 Baa -0.0008 -0.113 -0.040 -0.038 -0.1086 0.7826 -0.6130 2 C(13) Bbb -0.0008 -0.109 -0.039 -0.036 0.1761 0.6220 0.7630 Bcc 0.0017 0.222 0.079 0.074 0.9784 -0.0250 -0.2054 Baa -0.0009 -0.482 -0.172 -0.161 0.3124 -0.5073 0.8031 3 H(1) Bbb -0.0009 -0.468 -0.167 -0.156 0.0141 0.8478 0.5300 Bcc 0.0018 0.950 0.339 0.317 0.9498 0.1543 -0.2720 Baa -0.0005 -0.274 -0.098 -0.091 -0.0688 0.7789 -0.6233 4 H(1) Bbb -0.0005 -0.268 -0.096 -0.089 0.1000 0.6270 0.7725 Bcc 0.0010 0.542 0.193 0.181 0.9926 -0.0092 -0.1211 Baa -0.0014 -0.189 -0.067 -0.063 0.1302 0.9793 -0.1550 5 C(13) Bbb -0.0014 -0.186 -0.066 -0.062 0.0187 0.1539 0.9879 Bcc 0.0028 0.375 0.134 0.125 0.9913 -0.1316 0.0017 Baa -0.0039 -0.524 -0.187 -0.175 0.1359 0.7736 -0.6190 6 C(13) Bbb -0.0036 -0.483 -0.172 -0.161 0.1876 0.5934 0.7828 Bcc 0.0075 1.007 0.359 0.336 0.9728 -0.2225 -0.0644 Baa -0.0055 -2.914 -1.040 -0.972 0.2453 -0.6173 0.7475 7 H(1) Bbb -0.0047 -2.530 -0.903 -0.844 0.0939 0.7826 0.6154 Bcc 0.0102 5.445 1.943 1.816 0.9649 0.0808 -0.2500 Baa -0.0029 -1.564 -0.558 -0.522 0.3906 0.9189 -0.0561 8 H(1) Bbb -0.0028 -1.467 -0.524 -0.489 0.3017 -0.0702 0.9508 Bcc 0.0057 3.031 1.082 1.011 0.8697 -0.3883 -0.3046 Baa -0.0177 -2.380 -0.849 -0.794 -0.4843 -0.2964 0.8231 9 C(13) Bbb -0.0089 -1.188 -0.424 -0.396 -0.2631 0.9466 0.1861 Bcc 0.0266 3.568 1.273 1.190 0.8344 0.1265 0.5365 Baa -0.0038 -2.033 -0.726 -0.678 -0.5334 -0.0360 0.8451 10 H(1) Bbb -0.0028 -1.487 -0.531 -0.496 0.5176 0.7764 0.3597 Bcc 0.0066 3.520 1.256 1.174 0.6690 -0.6293 0.3955 Baa -0.0085 -4.556 -1.626 -1.520 0.5478 0.6641 -0.5088 11 H(1) Bbb -0.0049 -2.616 -0.934 -0.873 -0.1914 0.6915 0.6965 Bcc 0.0134 7.172 2.559 2.392 0.8144 -0.2841 0.5059 Baa -0.0124 -1.667 -0.595 -0.556 0.7946 0.3385 -0.5041 12 C(13) Bbb -0.0071 -0.950 -0.339 -0.317 0.3151 0.4798 0.8188 Bcc 0.0195 2.617 0.934 0.873 -0.5190 0.8095 -0.2746 Baa -0.0105 -5.625 -2.007 -1.876 0.9870 0.1605 -0.0117 13 H(1) Bbb -0.0080 -4.259 -1.520 -1.421 -0.0603 0.4362 0.8978 Bcc 0.0185 9.884 3.527 3.297 -0.1492 0.8854 -0.4402 Baa -0.0089 -4.743 -1.693 -1.582 0.3084 0.0162 0.9511 14 H(1) Bbb -0.0071 -3.780 -1.349 -1.261 0.8729 0.3925 -0.2897 Bcc 0.0160 8.524 3.041 2.843 -0.3780 0.9196 0.1069 Baa -0.0013 -0.174 -0.062 -0.058 -0.2395 0.5736 0.7833 15 C(13) Bbb -0.0011 -0.144 -0.051 -0.048 0.0635 0.8143 -0.5769 Bcc 0.0024 0.317 0.113 0.106 0.9688 0.0884 0.2314 Baa -0.0015 -0.823 -0.294 -0.275 -0.0933 -0.3585 0.9288 16 H(1) Bbb -0.0014 -0.767 -0.274 -0.256 -0.3195 0.8943 0.3131 Bcc 0.0030 1.590 0.567 0.530 0.9430 0.2676 0.1980 Baa -0.0014 -0.735 -0.262 -0.245 -0.3608 -0.5848 0.7265 17 H(1) Bbb -0.0013 -0.705 -0.252 -0.235 -0.2555 0.8112 0.5261 Bcc 0.0027 1.441 0.514 0.481 0.8970 -0.0042 0.4421 Baa -0.0007 -0.367 -0.131 -0.123 -0.2064 -0.3087 0.9285 18 H(1) Bbb -0.0007 -0.360 -0.129 -0.120 -0.1525 0.9475 0.2811 Bcc 0.0014 0.728 0.260 0.243 0.9665 0.0836 0.2426 Baa -0.0010 0.071 0.025 0.024 -0.2693 -0.6342 0.7248 19 O(17) Bbb -0.0009 0.067 0.024 0.022 0.1681 0.7101 0.6838 Bcc 0.0019 -0.138 -0.049 -0.046 0.9483 -0.3060 0.0846 Baa -0.0008 -0.410 -0.146 -0.137 0.3333 0.7530 -0.5674 20 H(1) Bbb -0.0007 -0.394 -0.141 -0.131 0.2632 0.5036 0.8229 Bcc 0.0015 0.804 0.287 0.268 0.9054 -0.4236 -0.0303 Baa -0.8587 62.137 22.172 20.727 -0.1429 0.4483 0.8824 21 O(17) Bbb -0.7743 56.028 19.992 18.689 -0.4536 0.7627 -0.4610 Bcc 1.6330 -118.164 -42.164 -39.415 0.8797 0.4662 -0.0944 Baa -1.5267 110.474 39.420 36.850 -0.3322 0.7476 0.5751 22 O(17) Bbb -1.4841 107.392 38.320 35.822 0.3271 -0.4806 0.8137 Bcc 3.0109 -217.866 -77.740 -72.672 0.8847 0.4584 -0.0848 --------------------------------------------------------------------------------- 1\1\GINC-NODE130\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\04-Apr-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\M037\\0,2\H,2.49806816 92,-0.2593932726,2.0156556773\C,2.5525702059,0.4811734674,1.2138374401 \H,2.2275528332,1.4381371586,1.6228368186\H,3.5913275225,0.5725373223, 0.8978483418\C,1.6792049786,0.0668417595,0.0330146132\C,0.2335760597,- 0.1366217119,0.5109037591\H,-0.1116792493,0.7808388997,0.9919930478\H, 0.2452122348,-0.90645828,1.2909616485\C,-0.7429750761,-0.5461243448,-0 .5842205799\H,-0.3325526943,-1.388120977,-1.1450295582\H,-0.8936929923 ,0.2676588863,-1.2939033872\C,-2.0961800405,-0.9630561292,-0.052967027 5\H,-2.7695190087,-1.271277693,-0.8514626368\H,-2.0182593915,-1.755171 4302,0.6917736601\C,1.7705431216,1.0994411793,-1.0812832163\H,1.316977 6146,2.0405068859,-0.7698426191\H,1.2629160195,0.7474431591,-1.9775988 389\H,2.8139956157,1.2811296728,-1.3359272352\O,2.1793546834,-1.147365 3618,-0.5324229602\H,2.2892189318,-1.7890130358,0.1709272132\O,-2.7496 704245,0.1135362026,0.6658015844\O,-3.1309091133,1.0636866427,-0.13744 87448\\Version=EM64L-G09RevD.01\State=2-A\HF=-462.0465544\S2=0.754601\ S2-1=0.\S2A=0.750014\RMSD=7.325e-09\RMSF=8.042e-06\Dipole=0.5697378,-0 .7114654,0.3866728\Quadrupole=-4.373746,3.3422721,1.0314738,5.1838766, 3.5874934,-1.7801984\PG=C01 [X(C6H13O3)]\\@ Sacred cows make the best hamburger. -- Mark Twain Job cpu time: 4 days 16 hours 19 minutes 9.8 seconds. File lengths (MBytes): RWF= 539 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Wed Apr 4 20:00:45 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-r037-avtz.chk" ---- M037 ---- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,2.4980681692,-0.2593932726,2.0156556773 C,0,2.5525702059,0.4811734674,1.2138374401 H,0,2.2275528332,1.4381371586,1.6228368186 H,0,3.5913275225,0.5725373223,0.8978483418 C,0,1.6792049786,0.0668417595,0.0330146132 C,0,0.2335760597,-0.1366217119,0.5109037591 H,0,-0.1116792493,0.7808388997,0.9919930478 H,0,0.2452122348,-0.90645828,1.2909616485 C,0,-0.7429750761,-0.5461243448,-0.5842205799 H,0,-0.3325526943,-1.388120977,-1.1450295582 H,0,-0.8936929923,0.2676588863,-1.2939033872 C,0,-2.0961800405,-0.9630561292,-0.0529670275 H,0,-2.7695190087,-1.271277693,-0.8514626368 H,0,-2.0182593915,-1.7551714302,0.6917736601 C,0,1.7705431216,1.0994411793,-1.0812832163 H,0,1.3169776146,2.0405068859,-0.7698426191 H,0,1.2629160195,0.7474431591,-1.9775988389 H,0,2.8139956157,1.2811296728,-1.3359272352 O,0,2.1793546834,-1.1473653618,-0.5324229602 H,0,2.2892189318,-1.7890130358,0.1709272132 O,0,-2.7496704245,0.1135362026,0.6658015844 O,0,-3.1309091133,1.0636866427,-0.1374487448 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0929 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0903 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0896 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.526 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5361 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5219 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4297 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.092 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.096 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5234 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0917 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0902 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5124 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.089 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.09 calculate D2E/DX2 analytically ! ! R16 R(12,21) 1.4501 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0901 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0886 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0893 calculate D2E/DX2 analytically ! ! R20 R(19,20) 0.9584 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.3013 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 107.7394 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.4902 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.8053 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.6261 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.9759 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.1191 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.5018 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 110.3635 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 109.6572 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 111.9703 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 109.8624 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 105.4055 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 108.8646 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 107.7257 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 114.535 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.2565 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 109.8703 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.2466 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 109.6094 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 110.8501 calculate D2E/DX2 analytically ! ! A21 A(6,9,12) 113.2765 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 107.0537 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 107.7098 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 108.1041 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 111.9435 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 112.1095 calculate D2E/DX2 analytically ! ! A27 A(9,12,21) 111.8807 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 109.8455 calculate D2E/DX2 analytically ! ! A29 A(13,12,21) 107.1532 calculate D2E/DX2 analytically ! ! A30 A(14,12,21) 103.4784 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 110.5835 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 110.8227 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 109.9867 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.685 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.7447 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 107.9473 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 108.5688 calculate D2E/DX2 analytically ! ! A38 A(12,21,22) 111.6023 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 56.72 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) -179.5827 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -63.8942 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -62.9332 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 60.7642 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) 176.4527 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 176.7534 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -59.5493 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 56.1392 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) 56.2153 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -58.6059 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) 179.6374 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -66.5321 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 178.6468 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 56.8901 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 176.7045 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 61.8834 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -59.8734 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -67.2306 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) 172.1753 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 52.8921 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 55.0262 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -65.5679 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) 175.1489 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 174.4448 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 53.8507 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -65.4325 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) 51.2443 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) -69.1508 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) 170.0414 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) 50.0027 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) -67.9557 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,12) 170.3207 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) 172.8836 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) 54.9252 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,12) -66.7984 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) -70.919 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 171.1226 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,12) 49.399 calculate D2E/DX2 analytically ! ! D40 D(6,9,12,13) -178.7839 calculate D2E/DX2 analytically ! ! D41 D(6,9,12,14) -54.8166 calculate D2E/DX2 analytically ! ! D42 D(6,9,12,21) 60.9217 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,13) -57.3921 calculate D2E/DX2 analytically ! ! D44 D(10,9,12,14) 66.5752 calculate D2E/DX2 analytically ! ! D45 D(10,9,12,21) -177.6865 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,13) 57.967 calculate D2E/DX2 analytically ! ! D47 D(11,9,12,14) -178.0657 calculate D2E/DX2 analytically ! ! D48 D(11,9,12,21) -62.3275 calculate D2E/DX2 analytically ! ! D49 D(9,12,21,22) 70.1341 calculate D2E/DX2 analytically ! ! D50 D(13,12,21,22) -52.9183 calculate D2E/DX2 analytically ! ! D51 D(14,12,21,22) -168.9794 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 2.498068 -0.259393 2.015656 2 6 0 2.552570 0.481173 1.213837 3 1 0 2.227553 1.438137 1.622837 4 1 0 3.591328 0.572537 0.897848 5 6 0 1.679205 0.066842 0.033015 6 6 0 0.233576 -0.136622 0.510904 7 1 0 -0.111679 0.780839 0.991993 8 1 0 0.245212 -0.906458 1.290962 9 6 0 -0.742975 -0.546124 -0.584221 10 1 0 -0.332553 -1.388121 -1.145030 11 1 0 -0.893693 0.267659 -1.293903 12 6 0 -2.096180 -0.963056 -0.052967 13 1 0 -2.769519 -1.271278 -0.851463 14 1 0 -2.018259 -1.755171 0.691774 15 6 0 1.770543 1.099441 -1.081283 16 1 0 1.316978 2.040507 -0.769843 17 1 0 1.262916 0.747443 -1.977599 18 1 0 2.813996 1.281130 -1.335927 19 8 0 2.179355 -1.147365 -0.532423 20 1 0 2.289219 -1.789013 0.170927 21 8 0 -2.749670 0.113536 0.665802 22 8 0 -3.130909 1.063687 -0.137449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092850 0.000000 3 H 1.763263 1.090273 0.000000 4 H 1.771106 1.089593 1.770523 0.000000 5 C 2.169754 1.526034 2.169947 2.158675 0.000000 6 C 2.721631 2.500704 2.773482 3.453567 1.536105 7 H 2.990109 2.690212 2.510381 3.710056 2.153299 8 H 2.453413 2.693580 3.088194 3.679464 2.141513 9 C 4.164845 3.892168 4.199099 4.715306 2.573648 10 H 4.390487 4.169226 4.712002 4.838839 2.748067 11 H 4.768124 4.267445 4.429398 5.001213 2.901869 12 C 5.087382 5.030057 5.221945 5.967398 3.914283 13 H 6.082085 5.971699 6.199501 6.849826 4.729060 14 H 4.938343 5.115298 5.393609 6.076854 4.174319 15 C 3.459300 2.502279 2.763302 2.740410 1.521928 16 H 3.800463 2.809483 2.630002 3.179433 2.161283 17 H 4.299465 3.452444 3.790873 3.704091 2.163118 18 H 3.702179 2.685065 3.020406 2.469028 2.153195 19 O 2.717127 2.416786 3.366347 2.645262 1.429744 20 H 2.405489 2.512123 3.539257 2.792995 1.958401 21 O 5.431385 5.343150 5.238629 6.361822 4.474096 22 O 6.170234 5.870880 5.652604 6.819203 4.915278 6 7 8 9 10 6 C 0.000000 7 H 1.091963 0.000000 8 H 1.096026 1.750350 0.000000 9 C 1.523365 2.154951 2.150038 0.000000 10 H 2.151480 3.052874 2.549483 1.091747 0.000000 11 H 2.165989 2.469863 3.058951 1.090233 1.754608 12 C 2.535490 2.841013 2.700271 1.512358 2.117466 13 H 3.487415 3.830617 3.716407 2.168904 2.457364 14 H 2.779061 3.186931 2.490511 2.171706 2.519956 15 C 2.534794 2.818287 3.460898 3.045116 3.258073 16 H 2.748447 2.594588 3.752359 3.311876 3.823245 17 H 2.834388 3.272477 3.801920 2.763769 2.792727 18 H 3.475539 3.772145 4.276065 4.068902 4.130630 19 O 2.428207 3.360157 2.669021 2.983988 2.596715 20 H 2.659257 3.611454 2.492257 3.362919 2.960767 21 O 2.997721 2.740564 3.224986 2.454493 3.372913 22 O 3.630546 3.235953 4.161733 2.914331 3.854527 11 12 13 14 15 11 H 0.000000 12 C 2.121452 0.000000 13 H 2.466334 1.089028 0.000000 14 H 3.049493 1.090026 1.783290 0.000000 15 C 2.799147 4.501431 5.126918 5.064343 0.000000 16 H 2.881787 4.602711 5.260612 5.259972 1.090102 17 H 2.312703 4.232439 4.648005 4.914747 1.088563 18 H 3.843936 5.549070 6.158338 6.056516 1.089333 19 O 3.467819 4.306280 4.960695 4.414527 2.348726 20 H 4.062826 4.468116 5.186922 4.338986 3.190646 21 O 2.703488 1.450079 2.054311 2.006914 4.945366 22 O 2.641247 2.277167 2.468294 3.141904 4.991627 16 17 18 19 20 16 H 0.000000 17 H 1.770201 0.000000 18 H 1.771488 1.761366 0.000000 19 O 3.310980 2.553173 2.635522 0.000000 20 H 4.061468 3.478947 3.460026 0.958375 0.000000 21 O 4.723549 4.846675 6.026987 5.226940 5.408789 22 O 4.597586 4.774082 6.068404 5.765731 6.132763 21 22 21 O 0.000000 22 O 1.301284 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 -2.476637 0.157947 2.030493 2 6 0 -2.534038 -0.542843 1.193881 3 1 0 -2.205921 -1.518087 1.554345 4 1 0 -3.574170 -0.620240 0.878684 5 6 0 -1.666786 -0.070334 0.030528 6 6 0 -0.219156 0.111747 0.510980 7 1 0 0.129492 -0.827516 0.945274 8 1 0 -0.228032 0.842735 1.327591 9 6 0 0.751693 0.575416 -0.567494 10 1 0 0.337592 1.443086 -1.084776 11 1 0 0.900035 -0.202686 -1.316600 12 6 0 2.106893 0.967985 -0.022930 13 1 0 2.776063 1.315634 -0.808636 14 1 0 2.031539 1.722846 0.759798 15 6 0 -1.762149 -1.047673 -1.132217 16 1 0 -1.305966 -2.002110 -0.869024 17 1 0 -1.259205 -0.651785 -2.012723 18 1 0 -2.806575 -1.218277 -1.390512 19 8 0 -2.171088 1.169201 -0.472861 20 1 0 -2.278398 1.775738 0.261360 21 8 0 2.765093 -0.141330 0.639581 22 8 0 3.143676 -1.050755 -0.210690 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0999043 0.7341530 0.7127523 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 487.9594195061 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 = 487.9447976840 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.63D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r037-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.046554378 A.U. after 1 cycles NFock= 1 Conv=0.49D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 713 NBasis= 713 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 713 NOA= 37 NOB= 36 NVA= 676 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.10843502D+03 **** Warning!!: The largest beta MO coefficient is 0.10558034D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.16D-14 1.45D-09 XBig12= 6.75D+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= 8.64D+00 3.66D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 3.05D-01 8.30D-02. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 4.46D-03 8.01D-03. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 7.04D-05 1.08D-03. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 7.89D-07 9.09D-05. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 8.79D-09 6.31D-06. 38 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 8.49D-11 7.42D-07. 3 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 8.31D-13 5.12D-08. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 1.15D-14 5.42D-09. 3 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 1.91D-15 3.08D-09. 3 vectors produced by pass 11 Test12= 7.16D-14 1.45D-09 XBig12= 3.14D-15 4.60D-09. 2 vectors produced by pass 12 Test12= 7.16D-14 1.45D-09 XBig12= 2.24D-15 2.52D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 514 with 69 vectors. Isotropic polarizability for W= 0.000000 88.90 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 -- -19.37324 -19.32092 -19.25490 -10.35140 -10.35071 Alpha occ. eigenvalues -- -10.29414 -10.28962 -10.28031 -10.27405 -1.30755 Alpha occ. eigenvalues -- -1.13285 -0.98782 -0.91257 -0.86550 -0.79786 Alpha occ. eigenvalues -- -0.78562 -0.70787 -0.67103 -0.62088 -0.61047 Alpha occ. eigenvalues -- -0.59382 -0.57857 -0.55588 -0.54867 -0.52490 Alpha occ. eigenvalues -- -0.50376 -0.49482 -0.47308 -0.46410 -0.46106 Alpha occ. eigenvalues -- -0.45004 -0.43124 -0.42783 -0.40567 -0.36804 Alpha occ. eigenvalues -- -0.36577 -0.36209 Alpha virt. eigenvalues -- 0.02543 0.03321 0.03692 0.04378 0.05022 Alpha virt. eigenvalues -- 0.05248 0.05633 0.06085 0.06677 0.07240 Alpha virt. eigenvalues -- 0.07752 0.08157 0.09436 0.10140 0.10637 Alpha virt. eigenvalues -- 0.10801 0.10983 0.11929 0.11951 0.12394 Alpha virt. eigenvalues -- 0.12967 0.13285 0.13571 0.14105 0.14354 Alpha virt. eigenvalues -- 0.14924 0.15290 0.15639 0.15923 0.16456 Alpha virt. eigenvalues -- 0.16857 0.17232 0.17801 0.18766 0.18834 Alpha virt. eigenvalues -- 0.20010 0.20336 0.20495 0.21401 0.21780 Alpha virt. eigenvalues -- 0.22586 0.22750 0.23416 0.23520 0.23744 Alpha virt. eigenvalues -- 0.24098 0.24714 0.25191 0.25682 0.25864 Alpha virt. eigenvalues -- 0.26615 0.27147 0.27426 0.27759 0.28721 Alpha virt. eigenvalues -- 0.29098 0.29354 0.30026 0.30192 0.30988 Alpha virt. eigenvalues -- 0.31245 0.31655 0.31964 0.32581 0.33410 Alpha virt. eigenvalues -- 0.33670 0.34366 0.35021 0.35279 0.35847 Alpha virt. eigenvalues -- 0.36159 0.36498 0.36787 0.36990 0.37882 Alpha virt. eigenvalues -- 0.38011 0.38416 0.39221 0.39267 0.39448 Alpha virt. eigenvalues -- 0.40262 0.40441 0.40816 0.41494 0.41783 Alpha virt. eigenvalues -- 0.41959 0.42392 0.43051 0.43632 0.44096 Alpha virt. eigenvalues -- 0.44661 0.45404 0.45741 0.46115 0.46259 Alpha virt. eigenvalues -- 0.46968 0.47234 0.47752 0.48536 0.48827 Alpha virt. eigenvalues -- 0.49239 0.49352 0.50171 0.50756 0.50998 Alpha virt. eigenvalues -- 0.51778 0.52402 0.52565 0.53136 0.53777 Alpha virt. eigenvalues -- 0.54380 0.54834 0.55015 0.55883 0.56137 Alpha virt. eigenvalues -- 0.56887 0.57219 0.57771 0.57965 0.58718 Alpha virt. eigenvalues -- 0.58740 0.59955 0.60349 0.60760 0.60965 Alpha virt. eigenvalues -- 0.61560 0.62111 0.62593 0.63226 0.63765 Alpha virt. eigenvalues -- 0.64349 0.64935 0.66859 0.67715 0.68487 Alpha virt. eigenvalues -- 0.69114 0.69342 0.70405 0.71180 0.71796 Alpha virt. eigenvalues -- 0.73167 0.73800 0.73953 0.74252 0.75239 Alpha virt. eigenvalues -- 0.75461 0.75669 0.77169 0.77741 0.77996 Alpha virt. eigenvalues -- 0.78505 0.79247 0.79889 0.80426 0.80665 Alpha virt. eigenvalues -- 0.81580 0.81712 0.82459 0.83222 0.83534 Alpha virt. eigenvalues -- 0.84563 0.84704 0.85279 0.86087 0.86833 Alpha virt. eigenvalues -- 0.87119 0.87740 0.88604 0.88944 0.89405 Alpha virt. eigenvalues -- 0.89784 0.90375 0.90686 0.91074 0.91976 Alpha virt. eigenvalues -- 0.92369 0.92968 0.94218 0.94741 0.95100 Alpha virt. eigenvalues -- 0.95577 0.96470 0.96760 0.97188 0.97271 Alpha virt. eigenvalues -- 0.98647 0.98669 0.99349 0.99881 1.00506 Alpha virt. eigenvalues -- 1.00929 1.01712 1.02519 1.03209 1.03859 Alpha virt. eigenvalues -- 1.03998 1.04770 1.05422 1.05655 1.06391 Alpha virt. eigenvalues -- 1.07736 1.08397 1.08775 1.09740 1.10151 Alpha virt. eigenvalues -- 1.10851 1.11470 1.11976 1.12313 1.12621 Alpha virt. eigenvalues -- 1.13254 1.14355 1.14773 1.15214 1.16460 Alpha virt. eigenvalues -- 1.17497 1.17755 1.18072 1.18763 1.19433 Alpha virt. eigenvalues -- 1.20033 1.21113 1.21756 1.22383 1.23105 Alpha virt. eigenvalues -- 1.23766 1.24802 1.25678 1.26251 1.26828 Alpha virt. eigenvalues -- 1.27983 1.28490 1.29461 1.29767 1.30824 Alpha virt. eigenvalues -- 1.31387 1.32596 1.33414 1.34024 1.35025 Alpha virt. eigenvalues -- 1.36120 1.36599 1.37175 1.37727 1.38551 Alpha virt. eigenvalues -- 1.38815 1.40072 1.40996 1.41768 1.42150 Alpha virt. eigenvalues -- 1.42955 1.44665 1.45170 1.45498 1.45839 Alpha virt. eigenvalues -- 1.46387 1.47125 1.48602 1.49289 1.49776 Alpha virt. eigenvalues -- 1.50472 1.51617 1.51959 1.52572 1.53848 Alpha virt. eigenvalues -- 1.53927 1.54629 1.55781 1.56275 1.56794 Alpha virt. eigenvalues -- 1.57347 1.58142 1.58626 1.59648 1.60000 Alpha virt. eigenvalues -- 1.60134 1.61170 1.61244 1.61767 1.62621 Alpha virt. eigenvalues -- 1.63365 1.64179 1.64669 1.65289 1.66117 Alpha virt. eigenvalues -- 1.66589 1.67086 1.67612 1.67805 1.68435 Alpha virt. eigenvalues -- 1.69589 1.69744 1.71030 1.71721 1.72493 Alpha virt. eigenvalues -- 1.74426 1.74704 1.75120 1.75727 1.76629 Alpha virt. eigenvalues -- 1.77906 1.78052 1.78404 1.78948 1.80083 Alpha virt. eigenvalues -- 1.80877 1.81017 1.82851 1.83235 1.83646 Alpha virt. eigenvalues -- 1.84549 1.85514 1.86995 1.87209 1.87940 Alpha virt. eigenvalues -- 1.88487 1.90144 1.91321 1.91908 1.92326 Alpha virt. eigenvalues -- 1.93333 1.94248 1.94902 1.95759 1.96186 Alpha virt. eigenvalues -- 1.97973 1.99089 1.99915 2.00567 2.01158 Alpha virt. eigenvalues -- 2.01919 2.02903 2.03680 2.04459 2.05087 Alpha virt. eigenvalues -- 2.06589 2.07589 2.08395 2.08673 2.09132 Alpha virt. eigenvalues -- 2.10047 2.11127 2.13334 2.13848 2.14465 Alpha virt. eigenvalues -- 2.15608 2.16099 2.17122 2.18096 2.18691 Alpha virt. eigenvalues -- 2.19800 2.20658 2.21219 2.22239 2.23679 Alpha virt. eigenvalues -- 2.24551 2.26073 2.27064 2.27331 2.28918 Alpha virt. eigenvalues -- 2.30378 2.30927 2.31310 2.32460 2.34405 Alpha virt. eigenvalues -- 2.35573 2.36542 2.37854 2.39123 2.40301 Alpha virt. eigenvalues -- 2.41119 2.42250 2.43417 2.44775 2.46077 Alpha virt. eigenvalues -- 2.47209 2.47974 2.49613 2.52267 2.53094 Alpha virt. eigenvalues -- 2.53951 2.55426 2.56851 2.58673 2.61370 Alpha virt. eigenvalues -- 2.62192 2.63659 2.65833 2.66857 2.67585 Alpha virt. eigenvalues -- 2.70482 2.71218 2.74800 2.76538 2.79046 Alpha virt. eigenvalues -- 2.80380 2.80789 2.84017 2.85803 2.89106 Alpha virt. eigenvalues -- 2.89671 2.90830 2.93143 2.94240 2.96609 Alpha virt. eigenvalues -- 2.98168 2.99651 3.03071 3.03826 3.06894 Alpha virt. eigenvalues -- 3.09294 3.10174 3.12284 3.13273 3.17297 Alpha virt. eigenvalues -- 3.19955 3.21372 3.24770 3.28360 3.30714 Alpha virt. eigenvalues -- 3.31940 3.32963 3.34691 3.35221 3.36582 Alpha virt. eigenvalues -- 3.37182 3.39305 3.40537 3.42539 3.43035 Alpha virt. eigenvalues -- 3.44427 3.45175 3.46228 3.47434 3.48568 Alpha virt. eigenvalues -- 3.49784 3.50269 3.50533 3.52056 3.52497 Alpha virt. eigenvalues -- 3.55229 3.56050 3.57860 3.58214 3.60091 Alpha virt. eigenvalues -- 3.60598 3.61118 3.61716 3.62863 3.64777 Alpha virt. eigenvalues -- 3.65825 3.66564 3.66957 3.68381 3.69628 Alpha virt. eigenvalues -- 3.69984 3.70962 3.72387 3.73855 3.74128 Alpha virt. eigenvalues -- 3.75121 3.76324 3.77520 3.79113 3.79952 Alpha virt. eigenvalues -- 3.80097 3.80790 3.81689 3.83541 3.84156 Alpha virt. eigenvalues -- 3.86196 3.86745 3.88223 3.88879 3.89662 Alpha virt. eigenvalues -- 3.92340 3.93029 3.93971 3.95106 3.96372 Alpha virt. eigenvalues -- 3.97385 3.98739 3.99551 4.01836 4.02919 Alpha virt. eigenvalues -- 4.03911 4.04594 4.05493 4.07056 4.08777 Alpha virt. eigenvalues -- 4.09676 4.10185 4.11321 4.12456 4.13394 Alpha virt. eigenvalues -- 4.14539 4.16198 4.17205 4.19142 4.20430 Alpha virt. eigenvalues -- 4.21583 4.22424 4.23854 4.26190 4.26412 Alpha virt. eigenvalues -- 4.27292 4.30142 4.32005 4.32393 4.33255 Alpha virt. eigenvalues -- 4.34943 4.37406 4.37692 4.39601 4.40139 Alpha virt. eigenvalues -- 4.42049 4.43204 4.44773 4.45380 4.46887 Alpha virt. eigenvalues -- 4.48064 4.49527 4.51952 4.52593 4.53098 Alpha virt. eigenvalues -- 4.54374 4.56956 4.58186 4.58661 4.61272 Alpha virt. eigenvalues -- 4.61738 4.63234 4.63827 4.64214 4.66853 Alpha virt. eigenvalues -- 4.67695 4.69301 4.70037 4.71438 4.72373 Alpha virt. eigenvalues -- 4.75537 4.76158 4.77283 4.80093 4.81174 Alpha virt. eigenvalues -- 4.81879 4.85588 4.86287 4.87225 4.88971 Alpha virt. eigenvalues -- 4.89776 4.91472 4.92081 4.92632 4.95371 Alpha virt. eigenvalues -- 4.97802 4.98990 4.99902 5.03234 5.04208 Alpha virt. eigenvalues -- 5.05292 5.06545 5.07698 5.09045 5.10761 Alpha virt. eigenvalues -- 5.11893 5.13136 5.13423 5.14841 5.16717 Alpha virt. eigenvalues -- 5.17758 5.19268 5.20276 5.21915 5.23367 Alpha virt. eigenvalues -- 5.24101 5.25329 5.27725 5.29281 5.31142 Alpha virt. eigenvalues -- 5.33054 5.33938 5.35181 5.37069 5.38668 Alpha virt. eigenvalues -- 5.39499 5.41057 5.42303 5.43866 5.46131 Alpha virt. eigenvalues -- 5.47753 5.50369 5.51639 5.52845 5.53914 Alpha virt. eigenvalues -- 5.56734 5.61182 5.62619 5.64071 5.65661 Alpha virt. eigenvalues -- 5.68568 5.70656 5.71390 5.72088 5.78180 Alpha virt. eigenvalues -- 5.82548 5.83557 5.87502 5.89402 5.89878 Alpha virt. eigenvalues -- 5.91138 5.92403 5.93486 5.95911 5.99982 Alpha virt. eigenvalues -- 6.00464 6.02378 6.05087 6.06849 6.09175 Alpha virt. eigenvalues -- 6.13318 6.17717 6.18499 6.20984 6.23994 Alpha virt. eigenvalues -- 6.25185 6.35910 6.39815 6.41713 6.47574 Alpha virt. eigenvalues -- 6.49662 6.53383 6.58190 6.59602 6.59875 Alpha virt. eigenvalues -- 6.63248 6.63895 6.66670 6.68384 6.68798 Alpha virt. eigenvalues -- 6.70884 6.73334 6.76214 6.77783 6.80031 Alpha virt. eigenvalues -- 6.83179 6.87843 6.92772 6.96582 7.05521 Alpha virt. eigenvalues -- 7.06418 7.12234 7.16395 7.19108 7.23175 Alpha virt. eigenvalues -- 7.24241 7.27072 7.33197 7.38991 7.42968 Alpha virt. eigenvalues -- 7.55128 7.67599 7.75939 7.92285 7.95829 Alpha virt. eigenvalues -- 8.23861 8.32657 13.23868 14.83885 16.79990 Alpha virt. eigenvalues -- 17.31971 17.74991 17.80580 18.13046 18.46554 Alpha virt. eigenvalues -- 19.38913 Beta occ. eigenvalues -- -19.36434 -19.30415 -19.25490 -10.35175 -10.35070 Beta occ. eigenvalues -- -10.29386 -10.28963 -10.28031 -10.27405 -1.27919 Beta occ. eigenvalues -- -1.13285 -0.95963 -0.90854 -0.85895 -0.79785 Beta occ. eigenvalues -- -0.78001 -0.70160 -0.67038 -0.60652 -0.60064 Beta occ. eigenvalues -- -0.57401 -0.56974 -0.55303 -0.52947 -0.52187 Beta occ. eigenvalues -- -0.50183 -0.47407 -0.47191 -0.46070 -0.45213 Beta occ. eigenvalues -- -0.44840 -0.42880 -0.42244 -0.40523 -0.36425 Beta occ. eigenvalues -- -0.34872 Beta virt. eigenvalues -- -0.03155 0.02553 0.03377 0.03714 0.04397 Beta virt. eigenvalues -- 0.05088 0.05263 0.05650 0.06147 0.06686 Beta virt. eigenvalues -- 0.07275 0.07773 0.08202 0.09463 0.10203 Beta virt. eigenvalues -- 0.10692 0.10815 0.10999 0.11940 0.12043 Beta virt. eigenvalues -- 0.12441 0.12989 0.13299 0.13588 0.14125 Beta virt. eigenvalues -- 0.14372 0.14947 0.15455 0.15833 0.16011 Beta virt. eigenvalues -- 0.16541 0.16911 0.17261 0.17986 0.18817 Beta virt. eigenvalues -- 0.18884 0.20060 0.20383 0.20531 0.21519 Beta virt. eigenvalues -- 0.21840 0.22763 0.22972 0.23483 0.23606 Beta virt. eigenvalues -- 0.23804 0.24388 0.24864 0.25406 0.25804 Beta virt. eigenvalues -- 0.25944 0.26708 0.27283 0.27520 0.27975 Beta virt. eigenvalues -- 0.28841 0.29119 0.29505 0.30085 0.30240 Beta virt. eigenvalues -- 0.31077 0.31310 0.31723 0.32132 0.32612 Beta virt. eigenvalues -- 0.33457 0.33703 0.34414 0.35070 0.35305 Beta virt. eigenvalues -- 0.35906 0.36169 0.36530 0.36840 0.37022 Beta virt. eigenvalues -- 0.37893 0.38059 0.38438 0.39236 0.39288 Beta virt. eigenvalues -- 0.39458 0.40286 0.40473 0.40847 0.41533 Beta virt. eigenvalues -- 0.41805 0.42046 0.42413 0.43079 0.43663 Beta virt. eigenvalues -- 0.44157 0.44720 0.45436 0.45763 0.46148 Beta virt. eigenvalues -- 0.46288 0.47018 0.47277 0.47772 0.48569 Beta virt. eigenvalues -- 0.48857 0.49277 0.49367 0.50194 0.50779 Beta virt. eigenvalues -- 0.51020 0.51803 0.52434 0.52598 0.53162 Beta virt. eigenvalues -- 0.53848 0.54409 0.54854 0.55055 0.55918 Beta virt. eigenvalues -- 0.56164 0.56919 0.57222 0.57789 0.57973 Beta virt. eigenvalues -- 0.58740 0.58919 0.60003 0.60389 0.60790 Beta virt. eigenvalues -- 0.61000 0.61586 0.62167 0.62662 0.63261 Beta virt. eigenvalues -- 0.63783 0.64365 0.65008 0.66921 0.67780 Beta virt. eigenvalues -- 0.68541 0.69148 0.69451 0.70434 0.71207 Beta virt. eigenvalues -- 0.71831 0.73315 0.73822 0.74053 0.74446 Beta virt. eigenvalues -- 0.75269 0.75523 0.75709 0.77232 0.77796 Beta virt. eigenvalues -- 0.78032 0.78536 0.79346 0.79988 0.80667 Beta virt. eigenvalues -- 0.80848 0.81646 0.81805 0.82598 0.83225 Beta virt. eigenvalues -- 0.83654 0.84614 0.84770 0.85339 0.86187 Beta virt. eigenvalues -- 0.86888 0.87166 0.87785 0.88655 0.89084 Beta virt. eigenvalues -- 0.89469 0.89888 0.90613 0.90739 0.91099 Beta virt. eigenvalues -- 0.92116 0.92420 0.93037 0.94329 0.94895 Beta virt. eigenvalues -- 0.95162 0.95665 0.96577 0.96849 0.97252 Beta virt. eigenvalues -- 0.97337 0.98701 0.98780 0.99403 1.00029 Beta virt. eigenvalues -- 1.00578 1.00992 1.01798 1.02583 1.03243 Beta virt. eigenvalues -- 1.03908 1.04048 1.04809 1.05464 1.05767 Beta virt. eigenvalues -- 1.06465 1.07782 1.08432 1.08818 1.09823 Beta virt. eigenvalues -- 1.10196 1.10981 1.11496 1.12006 1.12370 Beta virt. eigenvalues -- 1.12655 1.13276 1.14402 1.14823 1.15277 Beta virt. eigenvalues -- 1.16583 1.17519 1.17768 1.18083 1.18809 Beta virt. eigenvalues -- 1.19488 1.20048 1.21235 1.21778 1.22418 Beta virt. eigenvalues -- 1.23243 1.23780 1.24880 1.25747 1.26284 Beta virt. eigenvalues -- 1.26870 1.27982 1.28535 1.29486 1.29803 Beta virt. eigenvalues -- 1.30849 1.31441 1.32647 1.33471 1.34111 Beta virt. eigenvalues -- 1.35074 1.36169 1.36616 1.37210 1.37827 Beta virt. eigenvalues -- 1.38600 1.38912 1.40127 1.41021 1.41959 Beta virt. eigenvalues -- 1.42173 1.42991 1.44704 1.45186 1.45611 Beta virt. eigenvalues -- 1.45917 1.46436 1.47210 1.48654 1.49305 Beta virt. eigenvalues -- 1.49873 1.50572 1.51693 1.52093 1.52597 Beta virt. eigenvalues -- 1.53898 1.54008 1.54698 1.55852 1.56307 Beta virt. eigenvalues -- 1.56923 1.57401 1.58181 1.58670 1.59673 Beta virt. eigenvalues -- 1.60117 1.60193 1.61220 1.61335 1.61830 Beta virt. eigenvalues -- 1.62668 1.63396 1.64228 1.64708 1.65313 Beta virt. eigenvalues -- 1.66147 1.66659 1.67172 1.67660 1.67839 Beta virt. eigenvalues -- 1.68522 1.69608 1.69817 1.71084 1.71768 Beta virt. eigenvalues -- 1.72567 1.74489 1.74770 1.75235 1.75757 Beta virt. eigenvalues -- 1.76716 1.77946 1.78086 1.78459 1.79022 Beta virt. eigenvalues -- 1.80137 1.81012 1.81072 1.82929 1.83316 Beta virt. eigenvalues -- 1.83841 1.84626 1.85757 1.87080 1.87278 Beta virt. eigenvalues -- 1.88024 1.88525 1.90191 1.91434 1.91968 Beta virt. eigenvalues -- 1.92374 1.93431 1.94294 1.95001 1.95795 Beta virt. eigenvalues -- 1.96550 1.98169 1.99213 2.00105 2.00641 Beta virt. eigenvalues -- 2.01238 2.01971 2.03185 2.03864 2.04523 Beta virt. eigenvalues -- 2.05426 2.06890 2.07927 2.08530 2.08926 Beta virt. eigenvalues -- 2.09245 2.10226 2.11622 2.13429 2.14004 Beta virt. eigenvalues -- 2.14606 2.15974 2.16331 2.17554 2.18243 Beta virt. eigenvalues -- 2.18977 2.20447 2.20959 2.21362 2.22724 Beta virt. eigenvalues -- 2.24014 2.24936 2.26318 2.27381 2.27737 Beta virt. eigenvalues -- 2.29321 2.30572 2.31404 2.31949 2.32601 Beta virt. eigenvalues -- 2.34564 2.35964 2.36624 2.38116 2.39385 Beta virt. eigenvalues -- 2.40668 2.41304 2.42389 2.43704 2.45060 Beta virt. eigenvalues -- 2.46401 2.47458 2.48130 2.49759 2.52355 Beta virt. eigenvalues -- 2.53360 2.54121 2.55856 2.57095 2.58906 Beta virt. eigenvalues -- 2.61568 2.62502 2.63770 2.65901 2.67143 Beta virt. eigenvalues -- 2.68020 2.70609 2.71409 2.75141 2.76791 Beta virt. eigenvalues -- 2.79296 2.80560 2.80913 2.84334 2.85979 Beta virt. eigenvalues -- 2.89204 2.90047 2.91524 2.93283 2.94280 Beta virt. eigenvalues -- 2.97143 2.98602 2.99711 3.03276 3.03940 Beta virt. eigenvalues -- 3.06928 3.09330 3.10448 3.12441 3.13639 Beta virt. eigenvalues -- 3.17490 3.20384 3.22005 3.25028 3.28383 Beta virt. eigenvalues -- 3.31081 3.31996 3.33007 3.34864 3.35326 Beta virt. eigenvalues -- 3.36772 3.37299 3.39368 3.40714 3.42689 Beta virt. eigenvalues -- 3.43096 3.44469 3.45348 3.46512 3.47495 Beta virt. eigenvalues -- 3.48754 3.49851 3.50365 3.50636 3.52101 Beta virt. eigenvalues -- 3.52526 3.55255 3.56071 3.57922 3.58294 Beta virt. eigenvalues -- 3.60130 3.60660 3.61144 3.61776 3.62897 Beta virt. eigenvalues -- 3.64850 3.65859 3.66606 3.67010 3.68414 Beta virt. eigenvalues -- 3.69657 3.70002 3.71047 3.72393 3.73877 Beta virt. eigenvalues -- 3.74168 3.75146 3.76356 3.77598 3.79128 Beta virt. eigenvalues -- 3.80027 3.80179 3.80818 3.81815 3.83588 Beta virt. eigenvalues -- 3.84194 3.86217 3.86824 3.88264 3.88965 Beta virt. eigenvalues -- 3.89714 3.92419 3.93066 3.93981 3.95189 Beta virt. eigenvalues -- 3.96406 3.97426 3.98844 3.99576 4.01924 Beta virt. eigenvalues -- 4.02997 4.03992 4.04748 4.05526 4.07136 Beta virt. eigenvalues -- 4.08816 4.09829 4.10221 4.11381 4.12657 Beta virt. eigenvalues -- 4.13522 4.14590 4.16292 4.17349 4.19516 Beta virt. eigenvalues -- 4.20514 4.21828 4.22571 4.23969 4.26273 Beta virt. eigenvalues -- 4.26475 4.27352 4.30191 4.32196 4.32639 Beta virt. eigenvalues -- 4.33647 4.35046 4.37521 4.38182 4.39676 Beta virt. eigenvalues -- 4.40237 4.42372 4.43469 4.44842 4.46194 Beta virt. eigenvalues -- 4.47396 4.48426 4.50152 4.51992 4.52737 Beta virt. eigenvalues -- 4.53178 4.54531 4.57311 4.58209 4.58794 Beta virt. eigenvalues -- 4.61463 4.61792 4.63281 4.63909 4.64871 Beta virt. eigenvalues -- 4.66901 4.67984 4.69360 4.70371 4.71496 Beta virt. eigenvalues -- 4.72609 4.75659 4.76308 4.77511 4.80925 Beta virt. eigenvalues -- 4.81258 4.81918 4.85619 4.86350 4.87574 Beta virt. eigenvalues -- 4.89004 4.89817 4.91659 4.92140 4.92992 Beta virt. eigenvalues -- 4.95443 4.97887 4.99073 4.99946 5.03304 Beta virt. eigenvalues -- 5.04292 5.05340 5.06580 5.07768 5.09072 Beta virt. eigenvalues -- 5.10835 5.11935 5.13206 5.13504 5.14988 Beta virt. eigenvalues -- 5.16743 5.17773 5.19320 5.20324 5.21924 Beta virt. eigenvalues -- 5.23400 5.24190 5.25415 5.27746 5.29301 Beta virt. eigenvalues -- 5.31182 5.33083 5.33982 5.35246 5.37093 Beta virt. eigenvalues -- 5.38688 5.39552 5.41104 5.42338 5.43916 Beta virt. eigenvalues -- 5.46179 5.47787 5.50387 5.51688 5.52901 Beta virt. eigenvalues -- 5.53974 5.56814 5.61228 5.62752 5.64176 Beta virt. eigenvalues -- 5.65782 5.68600 5.70705 5.71800 5.72165 Beta virt. eigenvalues -- 5.78273 5.82801 5.84326 5.87556 5.89796 Beta virt. eigenvalues -- 5.90247 5.91485 5.92470 5.94947 5.95943 Beta virt. eigenvalues -- 6.00209 6.00629 6.02499 6.05755 6.07252 Beta virt. eigenvalues -- 6.09262 6.13876 6.18349 6.18907 6.23413 Beta virt. eigenvalues -- 6.26206 6.28948 6.37594 6.40063 6.43444 Beta virt. eigenvalues -- 6.49620 6.49989 6.54548 6.58246 6.60163 Beta virt. eigenvalues -- 6.61249 6.63602 6.64606 6.67958 6.68905 Beta virt. eigenvalues -- 6.70272 6.70961 6.73487 6.79096 6.82257 Beta virt. eigenvalues -- 6.83080 6.84383 6.89292 6.96167 6.99744 Beta virt. eigenvalues -- 7.05570 7.06538 7.16472 7.18203 7.19201 Beta virt. eigenvalues -- 7.24061 7.25096 7.29168 7.34588 7.39132 Beta virt. eigenvalues -- 7.46084 7.55146 7.67602 7.76950 7.93542 Beta virt. eigenvalues -- 7.95870 8.24905 8.32664 13.26766 14.85293 Beta virt. eigenvalues -- 16.79990 17.31974 17.74995 17.80581 18.13050 Beta virt. eigenvalues -- 18.46561 19.38916 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.406589 0.456993 0.025665 -0.020934 -0.067573 -0.011869 2 C 0.456993 6.934339 0.463748 0.424901 -0.331182 -0.027345 3 H 0.025665 0.463748 0.356804 -0.004255 -0.040017 -0.028073 4 H -0.020934 0.424901 -0.004255 0.401927 0.003437 0.000328 5 C -0.067573 -0.331182 -0.040017 0.003437 5.821569 -0.194398 6 C -0.011869 -0.027345 -0.028073 0.000328 -0.194398 6.258795 7 H -0.007040 -0.042034 -0.021420 0.000974 0.013845 0.339154 8 H -0.053091 -0.127220 -0.006439 -0.002299 -0.113498 0.343902 9 C 0.008311 -0.002967 0.005379 -0.000338 0.105242 -0.051508 10 H 0.005169 0.012158 0.000534 -0.000065 0.033295 -0.030573 11 H 0.001063 0.008398 0.003303 -0.000687 0.015792 -0.091847 12 C -0.000673 -0.017422 -0.000022 -0.000075 -0.117952 0.083015 13 H -0.000328 -0.000518 -0.000011 -0.000011 -0.003858 0.021449 14 H -0.000085 -0.001240 -0.000348 0.000121 -0.016500 0.000671 15 C -0.004459 -0.127091 -0.011560 -0.039609 -0.621060 -0.061131 16 H -0.007379 -0.042323 -0.005689 0.002260 -0.076987 -0.012779 17 H -0.001994 0.015899 0.002426 -0.003338 -0.059732 -0.039522 18 H 0.002946 -0.039156 -0.005442 -0.013569 -0.075466 0.016100 19 O -0.002188 0.006727 -0.003563 -0.012773 -0.613120 0.126023 20 H 0.011744 0.003640 -0.002596 0.007607 0.030363 0.022544 21 O 0.000542 0.000128 -0.000422 0.000026 0.011941 -0.028403 22 O 0.000197 0.001340 0.000305 0.000042 -0.007610 0.009425 7 8 9 10 11 12 1 H -0.007040 -0.053091 0.008311 0.005169 0.001063 -0.000673 2 C -0.042034 -0.127220 -0.002967 0.012158 0.008398 -0.017422 3 H -0.021420 -0.006439 0.005379 0.000534 0.003303 -0.000022 4 H 0.000974 -0.002299 -0.000338 -0.000065 -0.000687 -0.000075 5 C 0.013845 -0.113498 0.105242 0.033295 0.015792 -0.117952 6 C 0.339154 0.343902 -0.051508 -0.030573 -0.091847 0.083015 7 H 0.638226 -0.067417 -0.062686 0.040431 -0.072807 -0.055196 8 H -0.067417 0.733790 -0.154592 -0.099387 0.017692 0.056794 9 C -0.062686 -0.154592 6.089493 0.465387 0.425400 -0.306326 10 H 0.040431 -0.099387 0.465387 0.731257 -0.151435 -0.222131 11 H -0.072807 0.017692 0.425400 -0.151435 0.666930 0.028062 12 C -0.055196 0.056794 -0.306326 -0.222131 0.028062 6.246565 13 H 0.000637 0.010096 -0.046241 -0.008820 -0.039303 0.382805 14 H -0.011607 0.008649 -0.078159 -0.029606 0.002062 0.403202 15 C 0.005438 0.057764 -0.039005 -0.005794 -0.037391 0.005830 16 H 0.006565 0.012893 -0.004400 -0.005664 -0.008146 0.005994 17 H -0.005905 0.010592 -0.019229 -0.029547 0.006675 0.007037 18 H 0.002892 -0.000185 0.003536 0.003685 0.001258 -0.000884 19 O 0.003067 0.045088 -0.002258 -0.046574 0.014240 0.015687 20 H -0.004196 -0.009853 0.004135 0.002942 0.000089 0.000957 21 O -0.028241 -0.016201 0.096285 0.005043 0.018285 -0.115303 22 O 0.011910 -0.011454 -0.025503 0.025955 -0.038680 -0.043062 13 14 15 16 17 18 1 H -0.000328 -0.000085 -0.004459 -0.007379 -0.001994 0.002946 2 C -0.000518 -0.001240 -0.127091 -0.042323 0.015899 -0.039156 3 H -0.000011 -0.000348 -0.011560 -0.005689 0.002426 -0.005442 4 H -0.000011 0.000121 -0.039609 0.002260 -0.003338 -0.013569 5 C -0.003858 -0.016500 -0.621060 -0.076987 -0.059732 -0.075466 6 C 0.021449 0.000671 -0.061131 -0.012779 -0.039522 0.016100 7 H 0.000637 -0.011607 0.005438 0.006565 -0.005905 0.002892 8 H 0.010096 0.008649 0.057764 0.012893 0.010592 -0.000185 9 C -0.046241 -0.078159 -0.039005 -0.004400 -0.019229 0.003536 10 H -0.008820 -0.029606 -0.005794 -0.005664 -0.029547 0.003685 11 H -0.039303 0.002062 -0.037391 -0.008146 0.006675 0.001258 12 C 0.382805 0.403202 0.005830 0.005994 0.007037 -0.000884 13 H 0.457851 -0.043004 0.002675 0.000709 0.000817 -0.000083 14 H -0.043004 0.442997 0.003959 0.000503 0.001695 -0.000143 15 C 0.002675 0.003959 6.903862 0.435024 0.370263 0.522529 16 H 0.000709 0.000503 0.435024 0.374599 0.008436 -0.000006 17 H 0.000817 0.001695 0.370263 0.008436 0.447957 -0.036651 18 H -0.000083 -0.000143 0.522529 -0.000006 -0.036651 0.425173 19 O 0.002432 0.001523 0.050223 0.007299 0.055155 -0.018298 20 H 0.000061 -0.000435 -0.029796 -0.000480 -0.009892 0.003685 21 O -0.090483 0.085138 -0.002302 -0.001049 -0.001602 0.000349 22 O 0.030466 0.000184 0.000178 -0.000312 -0.000741 0.000000 19 20 21 22 1 H -0.002188 0.011744 0.000542 0.000197 2 C 0.006727 0.003640 0.000128 0.001340 3 H -0.003563 -0.002596 -0.000422 0.000305 4 H -0.012773 0.007607 0.000026 0.000042 5 C -0.613120 0.030363 0.011941 -0.007610 6 C 0.126023 0.022544 -0.028403 0.009425 7 H 0.003067 -0.004196 -0.028241 0.011910 8 H 0.045088 -0.009853 -0.016201 -0.011454 9 C -0.002258 0.004135 0.096285 -0.025503 10 H -0.046574 0.002942 0.005043 0.025955 11 H 0.014240 0.000089 0.018285 -0.038680 12 C 0.015687 0.000957 -0.115303 -0.043062 13 H 0.002432 0.000061 -0.090483 0.030466 14 H 0.001523 -0.000435 0.085138 0.000184 15 C 0.050223 -0.029796 -0.002302 0.000178 16 H 0.007299 -0.000480 -0.001049 -0.000312 17 H 0.055155 -0.009892 -0.001602 -0.000741 18 H -0.018298 0.003685 0.000349 0.000000 19 O 9.145440 0.110311 -0.002519 -0.000703 20 H 0.110311 0.735796 0.000091 -0.000079 21 O -0.002519 0.000091 8.550675 -0.296362 22 O -0.000703 -0.000079 -0.296362 8.699301 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.001931 0.001602 0.000418 0.000069 0.002656 -0.002103 2 C 0.001602 0.003220 0.000866 -0.000522 -0.002809 0.000274 3 H 0.000418 0.000866 0.000168 -0.000286 -0.000560 -0.000265 4 H 0.000069 -0.000522 -0.000286 0.000299 -0.001083 0.001598 5 C 0.002656 -0.002809 -0.000560 -0.001083 0.006525 -0.006261 6 C -0.002103 0.000274 -0.000265 0.001598 -0.006261 0.014051 7 H 0.001314 0.000415 0.000588 -0.000317 0.001624 -0.002405 8 H -0.001585 -0.003517 -0.000539 0.000279 -0.000089 0.000074 9 C -0.000516 -0.000101 -0.000369 0.000315 0.004022 -0.004751 10 H 0.000576 0.003803 0.000290 0.000093 -0.003423 -0.014657 11 H -0.000281 -0.001199 -0.000347 0.000134 0.001328 0.008420 12 C -0.000207 -0.001177 -0.000047 -0.000073 -0.002217 0.009889 13 H 0.000016 -0.000009 0.000048 -0.000024 -0.000365 -0.004065 14 H -0.000009 -0.000241 0.000071 -0.000051 -0.000201 -0.000982 15 C 0.000988 0.001446 0.000245 -0.001026 -0.002490 0.000145 16 H 0.000413 -0.000598 0.000166 -0.000339 0.000769 0.000078 17 H 0.000066 -0.001293 -0.000057 -0.000072 0.002154 0.002498 18 H -0.000569 0.000204 -0.000207 0.000611 -0.001253 -0.001325 19 O -0.000325 -0.000231 0.000008 0.000219 -0.000836 0.000523 20 H -0.000404 -0.000266 -0.000064 0.000105 0.000894 -0.000370 21 O -0.000168 -0.000785 -0.000279 0.000034 0.002119 -0.002150 22 O 0.000009 0.000889 0.000082 0.000046 -0.001235 0.010628 7 8 9 10 11 12 1 H 0.001314 -0.001585 -0.000516 0.000576 -0.000281 -0.000207 2 C 0.000415 -0.003517 -0.000101 0.003803 -0.001199 -0.001177 3 H 0.000588 -0.000539 -0.000369 0.000290 -0.000347 -0.000047 4 H -0.000317 0.000279 0.000315 0.000093 0.000134 -0.000073 5 C 0.001624 -0.000089 0.004022 -0.003423 0.001328 -0.002217 6 C -0.002405 0.000074 -0.004751 -0.014657 0.008420 0.009889 7 H 0.000918 -0.009060 0.003039 0.009154 -0.005152 0.003686 8 H -0.009060 0.019021 -0.000865 -0.021646 0.007620 0.004669 9 C 0.003039 -0.000865 0.071493 -0.031540 -0.002521 -0.026650 10 H 0.009154 -0.021646 -0.031540 0.159884 -0.051238 -0.033436 11 H -0.005152 0.007620 -0.002521 -0.051238 0.025201 0.004062 12 C 0.003686 0.004669 -0.026650 -0.033436 0.004062 -0.005761 13 H -0.000252 -0.000911 0.001699 -0.005688 0.005712 0.016608 14 H 0.002235 -0.000984 -0.001363 -0.006252 0.000970 0.013309 15 C -0.000551 0.000084 0.000692 0.000689 0.000504 0.000495 16 H 0.000586 -0.000631 0.001601 0.000568 0.000095 0.000052 17 H -0.001686 0.001165 0.002458 -0.010011 0.006263 0.000046 18 H 0.000067 0.000437 -0.000679 -0.000426 -0.000451 0.000284 19 O -0.000577 0.000970 0.001351 -0.001663 0.000727 0.000211 20 H -0.000019 0.000575 -0.000457 -0.000248 -0.000084 0.000126 21 O -0.009501 0.008724 0.007127 -0.008307 0.007369 -0.005475 22 O 0.003373 -0.001745 -0.007620 0.005808 -0.009301 0.009818 13 14 15 16 17 18 1 H 0.000016 -0.000009 0.000988 0.000413 0.000066 -0.000569 2 C -0.000009 -0.000241 0.001446 -0.000598 -0.001293 0.000204 3 H 0.000048 0.000071 0.000245 0.000166 -0.000057 -0.000207 4 H -0.000024 -0.000051 -0.001026 -0.000339 -0.000072 0.000611 5 C -0.000365 -0.000201 -0.002490 0.000769 0.002154 -0.001253 6 C -0.004065 -0.000982 0.000145 0.000078 0.002498 -0.001325 7 H -0.000252 0.002235 -0.000551 0.000586 -0.001686 0.000067 8 H -0.000911 -0.000984 0.000084 -0.000631 0.001165 0.000437 9 C 0.001699 -0.001363 0.000692 0.001601 0.002458 -0.000679 10 H -0.005688 -0.006252 0.000689 0.000568 -0.010011 -0.000426 11 H 0.005712 0.000970 0.000504 0.000095 0.006263 -0.000451 12 C 0.016608 0.013309 0.000495 0.000052 0.000046 0.000284 13 H -0.002815 0.000138 -0.000053 -0.000092 -0.000272 0.000058 14 H 0.000138 -0.000810 -0.000186 -0.000054 -0.000230 0.000060 15 C -0.000053 -0.000186 0.003452 -0.000392 -0.006186 0.002881 16 H -0.000092 -0.000054 -0.000392 -0.001879 -0.002847 0.002354 17 H -0.000272 -0.000230 -0.006186 -0.002847 0.006365 0.002481 18 H 0.000058 0.000060 0.002881 0.002354 0.002481 -0.004958 19 O -0.000164 -0.000024 -0.000447 -0.000395 -0.000611 0.000721 20 H 0.000032 0.000104 0.000224 0.000118 0.000270 -0.000274 21 O -0.006764 -0.003535 0.000996 0.000303 0.000702 -0.000019 22 O -0.003233 0.001939 -0.000754 0.000139 -0.000457 -0.000162 19 20 21 22 1 H -0.000325 -0.000404 -0.000168 0.000009 2 C -0.000231 -0.000266 -0.000785 0.000889 3 H 0.000008 -0.000064 -0.000279 0.000082 4 H 0.000219 0.000105 0.000034 0.000046 5 C -0.000836 0.000894 0.002119 -0.001235 6 C 0.000523 -0.000370 -0.002150 0.010628 7 H -0.000577 -0.000019 -0.009501 0.003373 8 H 0.000970 0.000575 0.008724 -0.001745 9 C 0.001351 -0.000457 0.007127 -0.007620 10 H -0.001663 -0.000248 -0.008307 0.005808 11 H 0.000727 -0.000084 0.007369 -0.009301 12 C 0.000211 0.000126 -0.005475 0.009818 13 H -0.000164 0.000032 -0.006764 -0.003233 14 H -0.000024 0.000104 -0.003535 0.001939 15 C -0.000447 0.000224 0.000996 -0.000754 16 H -0.000395 0.000118 0.000303 0.000139 17 H -0.000611 0.000270 0.000702 -0.000457 18 H 0.000721 -0.000274 -0.000019 -0.000162 19 O 0.000239 0.000113 0.000315 0.000005 20 H 0.000113 -0.000273 -0.000017 -0.000024 21 O 0.000315 -0.000017 0.460670 -0.162325 22 O 0.000005 -0.000024 -0.162325 0.857701 Mulliken charges and spin densities: 1 2 1 H 0.258394 0.000030 2 C -1.569776 -0.000029 3 H 0.271693 -0.000068 4 H 0.256331 0.000008 5 C 2.303469 -0.000729 6 C -0.643958 0.008846 7 H 0.315411 -0.002522 8 H 0.364376 0.002049 9 C -0.409956 0.016365 10 H 0.303738 -0.007669 11 H 0.231045 -0.002169 12 C -0.356900 -0.011788 13 H 0.322662 -0.000396 14 H 0.230421 0.003906 15 C -1.378548 0.000756 16 H 0.310931 0.000015 17 H 0.281201 0.000747 18 H 0.207733 -0.000163 19 O -0.881218 0.000130 20 H 0.123361 0.000064 21 O -0.185614 0.289035 22 O -0.354796 0.703581 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.783358 -0.000059 5 C 2.303469 -0.000729 6 C 0.035829 0.008373 9 C 0.124827 0.006527 12 C 0.196183 -0.008278 15 C -0.578683 0.001355 19 O -0.757856 0.000194 21 O -0.185614 0.289035 22 O -0.354796 0.703581 APT charges: 1 1 H -0.021793 2 C -0.017739 3 H 0.001312 4 H -0.012410 5 C 0.516342 6 C 0.014762 7 H -0.010556 8 H -0.045568 9 C 0.009665 10 H 0.015059 11 H 0.000590 12 C 0.402908 13 H -0.027598 14 H -0.011689 15 C -0.005666 16 H 0.002644 17 H 0.000594 18 H -0.007835 19 O -0.631287 20 H 0.233745 21 O -0.299949 22 O -0.105531 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.050629 5 C 0.516342 6 C -0.041362 9 C 0.025314 12 C 0.363620 15 C -0.010263 19 O -0.397542 21 O -0.299949 22 O -0.105531 Electronic spatial extent (au): = 1691.0528 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4457 Y= 1.7563 Z= 1.0763 Tot= 2.5166 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.2618 YY= -54.0399 ZZ= -56.6473 XY= 7.1959 XZ= -4.4489 YZ= 2.4939 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9454 YY= 4.2764 ZZ= 1.6690 XY= 7.1959 XZ= -4.4489 YZ= 2.4939 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.7228 YYY= 8.7573 ZZZ= -0.7941 XYY= 0.7468 XXY= 16.8704 XXZ= 4.2998 XZZ= 5.2080 YZZ= 1.2141 YYZ= 5.1566 XYZ= -6.4622 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1623.1037 YYYY= -291.4986 ZZZZ= -278.7929 XXXY= 40.6487 XXXZ= -17.6106 YYYX= -25.7099 YYYZ= 4.0797 ZZZX= 5.4846 ZZZY= 1.2634 XXYY= -308.5503 XXZZ= -312.4679 YYZZ= -95.9258 XXYZ= 13.4700 YYXZ= -7.1420 ZZXY= -3.8306 N-N= 4.879447976840D+02 E-N=-2.056050700181D+03 KE= 4.593193834530D+02 Exact polarizability: 97.528 -1.343 86.688 -2.788 2.684 82.494 Approx polarizability: 90.465 -4.287 97.419 -1.441 4.173 92.639 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.00282 -0.00100 -0.00094 2 C(13) -0.00002 -0.01892 -0.00675 -0.00631 3 H(1) 0.00000 0.00551 0.00197 0.00184 4 H(1) 0.00000 0.01123 0.00401 0.00375 5 C(13) 0.00003 0.02871 0.01025 0.00958 6 C(13) -0.00032 -0.35472 -0.12657 -0.11832 7 H(1) 0.00006 0.27869 0.09944 0.09296 8 H(1) 0.00003 0.11417 0.04074 0.03808 9 C(13) 0.00544 6.11222 2.18099 2.03882 10 H(1) -0.00039 -1.74896 -0.62407 -0.58339 11 H(1) -0.00015 -0.67535 -0.24098 -0.22527 12 C(13) -0.01091 -12.26444 -4.37626 -4.09098 13 H(1) 0.00390 17.44317 6.22415 5.81841 14 H(1) 0.00002 0.07127 0.02543 0.02377 15 C(13) 0.00006 0.06223 0.02221 0.02076 16 H(1) 0.00000 0.01625 0.00580 0.00542 17 H(1) 0.00001 0.05739 0.02048 0.01914 18 H(1) 0.00000 0.00972 0.00347 0.00324 19 O(17) 0.00001 -0.00775 -0.00277 -0.00259 20 H(1) 0.00000 -0.00281 -0.00100 -0.00094 21 O(17) 0.04076 -24.70611 -8.81575 -8.24107 22 O(17) 0.03986 -24.16259 -8.62181 -8.05977 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001181 -0.000688 -0.000493 2 Atom 0.001546 -0.000827 -0.000719 3 Atom 0.001517 -0.000820 -0.000697 4 Atom 0.000993 -0.000509 -0.000484 5 Atom 0.002725 -0.001336 -0.001389 6 Atom 0.006903 -0.003232 -0.003671 7 Atom 0.009130 -0.004919 -0.004211 8 Atom 0.003600 -0.001632 -0.001968 9 Atom 0.013737 -0.009066 -0.004671 10 Atom 0.001123 0.000928 -0.002050 11 Atom 0.006175 -0.005026 -0.001149 12 Atom -0.003293 0.009726 -0.006433 13 Atom -0.009886 0.012732 -0.002846 14 Atom -0.003963 0.012417 -0.008454 15 Atom 0.002140 -0.001117 -0.001023 16 Atom 0.002490 -0.001134 -0.001355 17 Atom 0.001907 -0.001341 -0.000565 18 Atom 0.001229 -0.000662 -0.000567 19 Atom 0.001620 -0.000684 -0.000936 20 Atom 0.001099 -0.000353 -0.000746 21 Atom 1.086741 -0.268154 -0.818587 22 Atom 2.029299 -0.563412 -1.465888 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000277 -0.000674 0.000108 2 Atom -0.000058 -0.000497 0.000025 3 Atom 0.000393 -0.000693 -0.000101 4 Atom -0.000013 -0.000183 0.000007 5 Atom -0.000549 0.000007 0.000002 6 Atom -0.002436 -0.000671 0.000305 7 Atom 0.001274 -0.003737 0.000030 8 Atom -0.002913 -0.002230 0.001007 9 Atom 0.002464 0.019404 0.004571 10 Atom -0.003971 0.002945 -0.002304 11 Atom -0.005568 0.008572 -0.001409 12 Atom -0.012604 0.005929 -0.004995 13 Atom -0.003907 0.001770 -0.010326 14 Atom -0.008024 -0.001461 0.002240 15 Atom 0.000325 0.000812 -0.000030 16 Atom 0.001111 0.000834 0.000269 17 Atom -0.000027 0.001610 0.000016 18 Atom 0.000164 0.000481 0.000045 19 Atom -0.000832 0.000238 -0.000050 20 Atom -0.000869 -0.000056 0.000042 21 Atom 0.992545 -0.189211 -0.139312 22 Atom 1.833500 -0.329213 -0.193116 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0007 -0.395 -0.141 -0.132 0.1524 -0.6823 0.7150 1 H(1) Bbb -0.0007 -0.384 -0.137 -0.128 0.3233 0.7181 0.6163 Bcc 0.0015 0.779 0.278 0.260 0.9339 -0.1373 -0.3300 Baa -0.0008 -0.113 -0.040 -0.038 -0.1086 0.7826 -0.6130 2 C(13) Bbb -0.0008 -0.109 -0.039 -0.036 0.1761 0.6220 0.7630 Bcc 0.0017 0.222 0.079 0.074 0.9784 -0.0250 -0.2054 Baa -0.0009 -0.482 -0.172 -0.161 0.3124 -0.5073 0.8031 3 H(1) Bbb -0.0009 -0.468 -0.167 -0.156 0.0141 0.8478 0.5301 Bcc 0.0018 0.950 0.339 0.317 0.9498 0.1543 -0.2720 Baa -0.0005 -0.274 -0.098 -0.091 -0.0688 0.7789 -0.6233 4 H(1) Bbb -0.0005 -0.268 -0.096 -0.089 0.1000 0.6270 0.7725 Bcc 0.0010 0.542 0.193 0.181 0.9926 -0.0092 -0.1211 Baa -0.0014 -0.189 -0.067 -0.063 0.1302 0.9793 -0.1550 5 C(13) Bbb -0.0014 -0.186 -0.066 -0.062 0.0187 0.1539 0.9879 Bcc 0.0028 0.375 0.134 0.125 0.9913 -0.1316 0.0017 Baa -0.0039 -0.524 -0.187 -0.175 0.1359 0.7736 -0.6190 6 C(13) Bbb -0.0036 -0.483 -0.172 -0.161 0.1876 0.5934 0.7828 Bcc 0.0075 1.007 0.359 0.336 0.9728 -0.2225 -0.0644 Baa -0.0055 -2.914 -1.040 -0.972 0.2453 -0.6173 0.7475 7 H(1) Bbb -0.0047 -2.530 -0.903 -0.844 0.0939 0.7826 0.6154 Bcc 0.0102 5.445 1.943 1.816 0.9649 0.0808 -0.2500 Baa -0.0029 -1.564 -0.558 -0.522 0.3906 0.9189 -0.0561 8 H(1) Bbb -0.0028 -1.467 -0.524 -0.489 0.3017 -0.0702 0.9508 Bcc 0.0057 3.031 1.082 1.011 0.8697 -0.3883 -0.3046 Baa -0.0177 -2.380 -0.849 -0.794 -0.4843 -0.2964 0.8231 9 C(13) Bbb -0.0089 -1.188 -0.424 -0.396 -0.2631 0.9466 0.1861 Bcc 0.0266 3.568 1.273 1.190 0.8344 0.1265 0.5365 Baa -0.0038 -2.033 -0.726 -0.678 -0.5334 -0.0360 0.8451 10 H(1) Bbb -0.0028 -1.487 -0.531 -0.496 0.5176 0.7764 0.3597 Bcc 0.0066 3.520 1.256 1.174 0.6690 -0.6293 0.3955 Baa -0.0085 -4.556 -1.626 -1.520 0.5478 0.6641 -0.5088 11 H(1) Bbb -0.0049 -2.616 -0.934 -0.873 -0.1914 0.6915 0.6965 Bcc 0.0134 7.172 2.559 2.392 0.8144 -0.2841 0.5059 Baa -0.0124 -1.667 -0.595 -0.556 0.7946 0.3385 -0.5041 12 C(13) Bbb -0.0071 -0.950 -0.339 -0.317 0.3151 0.4798 0.8188 Bcc 0.0195 2.617 0.934 0.873 -0.5190 0.8095 -0.2746 Baa -0.0105 -5.625 -2.007 -1.876 0.9870 0.1605 -0.0117 13 H(1) Bbb -0.0080 -4.259 -1.520 -1.421 -0.0603 0.4362 0.8978 Bcc 0.0185 9.884 3.527 3.297 -0.1492 0.8854 -0.4402 Baa -0.0089 -4.743 -1.693 -1.582 0.3084 0.0162 0.9511 14 H(1) Bbb -0.0071 -3.780 -1.349 -1.261 0.8729 0.3925 -0.2898 Bcc 0.0160 8.524 3.041 2.843 -0.3780 0.9196 0.1069 Baa -0.0013 -0.174 -0.062 -0.058 -0.2395 0.5736 0.7833 15 C(13) Bbb -0.0011 -0.144 -0.051 -0.048 0.0635 0.8143 -0.5769 Bcc 0.0024 0.317 0.113 0.106 0.9688 0.0884 0.2314 Baa -0.0015 -0.823 -0.294 -0.275 -0.0933 -0.3585 0.9288 16 H(1) Bbb -0.0014 -0.767 -0.274 -0.256 -0.3195 0.8943 0.3131 Bcc 0.0030 1.590 0.567 0.530 0.9430 0.2676 0.1980 Baa -0.0014 -0.735 -0.262 -0.245 -0.3608 -0.5848 0.7265 17 H(1) Bbb -0.0013 -0.705 -0.252 -0.235 -0.2555 0.8112 0.5261 Bcc 0.0027 1.441 0.514 0.481 0.8970 -0.0042 0.4421 Baa -0.0007 -0.367 -0.131 -0.123 -0.2064 -0.3087 0.9285 18 H(1) Bbb -0.0007 -0.360 -0.129 -0.120 -0.1525 0.9475 0.2811 Bcc 0.0014 0.728 0.260 0.243 0.9665 0.0836 0.2426 Baa -0.0010 0.071 0.025 0.024 -0.2693 -0.6342 0.7248 19 O(17) Bbb -0.0009 0.067 0.024 0.022 0.1681 0.7101 0.6838 Bcc 0.0019 -0.138 -0.049 -0.046 0.9483 -0.3060 0.0846 Baa -0.0008 -0.410 -0.146 -0.137 0.3333 0.7530 -0.5674 20 H(1) Bbb -0.0007 -0.394 -0.141 -0.131 0.2632 0.5036 0.8229 Bcc 0.0015 0.804 0.287 0.268 0.9054 -0.4236 -0.0303 Baa -0.8587 62.137 22.172 20.727 -0.1429 0.4483 0.8824 21 O(17) Bbb -0.7743 56.028 19.992 18.689 -0.4536 0.7627 -0.4610 Bcc 1.6330 -118.164 -42.164 -39.415 0.8797 0.4662 -0.0944 Baa -1.5267 110.474 39.420 36.850 -0.3322 0.7476 0.5751 22 O(17) Bbb -1.4841 107.392 38.320 35.822 0.3271 -0.4806 0.8137 Bcc 3.0109 -217.866 -77.740 -72.672 0.8847 0.4584 -0.0848 --------------------------------------------------------------------------------- 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 --- -6.1493 -0.0011 -0.0006 0.0003 0.9805 10.2577 Low frequencies --- 40.4902 55.7902 107.2210 Diagonal vibrational polarizability: 65.8293238 23.0267451 47.6760920 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 -- 40.4741 55.7809 107.2125 Red. masses -- 4.0772 6.2411 3.5385 Frc consts -- 0.0039 0.0114 0.0240 IR Inten -- 3.2821 3.4168 0.1714 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 0.17 -0.07 0.12 -0.16 0.03 -0.02 0.13 -0.05 2 6 -0.05 0.08 0.00 0.16 -0.13 0.00 -0.05 0.08 -0.01 3 1 -0.01 0.14 0.12 0.26 -0.12 -0.05 -0.13 0.08 0.06 4 1 -0.02 -0.02 -0.07 0.16 -0.22 0.03 -0.04 0.14 -0.04 5 6 0.01 0.00 0.01 0.08 -0.01 0.00 0.03 -0.05 -0.01 6 6 -0.03 0.12 0.08 0.07 0.12 -0.03 0.05 -0.21 0.00 7 1 0.00 0.15 0.13 0.15 0.15 -0.02 0.03 -0.31 -0.20 8 1 -0.12 0.15 0.06 0.03 0.13 -0.04 0.10 -0.37 0.14 9 6 0.00 0.15 0.13 0.03 0.16 -0.04 0.00 -0.01 0.05 10 1 0.06 0.21 0.19 0.04 0.21 0.02 -0.09 0.01 0.15 11 1 -0.04 0.20 0.06 -0.03 0.20 -0.09 0.07 0.09 -0.04 12 6 0.03 0.00 0.16 0.07 0.07 -0.07 -0.04 0.09 0.07 13 1 0.02 0.11 0.21 0.10 -0.03 -0.09 -0.08 0.23 0.09 14 1 0.08 -0.13 0.30 0.14 0.13 -0.11 -0.10 0.02 0.13 15 6 0.13 -0.12 0.10 0.16 0.01 -0.03 -0.08 -0.07 0.01 16 1 0.17 -0.07 0.23 0.31 0.07 -0.08 -0.32 -0.16 0.09 17 1 0.16 -0.18 0.09 0.06 0.11 -0.04 0.09 -0.21 0.05 18 1 0.16 -0.21 0.06 0.17 -0.12 0.02 -0.09 0.16 -0.07 19 8 -0.02 -0.07 -0.15 -0.05 -0.05 0.04 0.19 0.00 -0.03 20 1 -0.11 -0.01 -0.22 -0.10 -0.08 0.06 0.26 0.03 -0.05 21 8 -0.01 -0.14 -0.05 -0.04 0.06 0.01 0.10 0.12 -0.02 22 8 -0.04 0.01 -0.22 -0.43 -0.20 0.11 -0.20 0.02 -0.05 4 5 6 A A A Frequencies -- 136.9239 205.2499 228.1831 Red. masses -- 3.2730 3.7557 1.1615 Frc consts -- 0.0362 0.0932 0.0356 IR Inten -- 1.5584 2.8624 3.1048 Atom AN X Y Z X Y Z X Y Z 1 1 0.21 0.10 0.02 -0.14 -0.04 -0.02 0.28 -0.10 0.12 2 6 0.15 0.04 0.08 -0.10 0.01 -0.06 0.03 0.04 0.02 3 1 0.22 0.08 0.13 -0.24 -0.04 -0.07 -0.16 -0.09 -0.16 4 1 0.12 -0.02 0.19 -0.07 0.11 -0.19 -0.02 0.32 0.11 5 6 0.03 -0.02 -0.03 0.06 -0.02 0.06 0.01 0.00 -0.01 6 6 0.06 -0.05 -0.15 0.04 -0.06 0.11 0.01 -0.02 -0.02 7 1 0.12 -0.12 -0.33 0.09 -0.10 -0.01 -0.01 -0.02 0.00 8 1 0.11 -0.20 -0.02 0.07 -0.13 0.17 0.02 0.00 -0.04 9 6 0.01 0.16 -0.09 -0.12 0.06 0.02 0.01 -0.04 -0.02 10 1 0.03 0.28 0.10 -0.22 0.09 0.16 0.01 -0.07 -0.06 11 1 0.00 0.32 -0.26 -0.24 0.12 -0.07 0.06 -0.06 0.01 12 6 0.00 0.01 0.05 -0.05 -0.01 -0.16 -0.03 0.00 0.05 13 1 0.14 -0.01 0.15 -0.05 -0.24 -0.26 -0.01 0.08 0.10 14 1 -0.02 -0.03 0.09 0.10 0.12 -0.27 -0.11 -0.04 0.08 15 6 -0.12 -0.05 0.01 0.17 -0.01 0.04 0.00 -0.01 0.00 16 1 -0.23 -0.10 0.05 0.31 0.05 0.02 0.41 0.14 -0.16 17 1 -0.08 -0.16 -0.02 0.10 0.08 0.04 -0.38 0.20 -0.12 18 1 -0.14 0.07 0.04 0.20 -0.16 0.04 -0.01 -0.38 0.28 19 8 0.01 -0.02 -0.02 0.20 0.03 0.04 0.03 0.01 -0.02 20 1 0.13 0.01 -0.03 0.03 -0.03 0.07 -0.13 -0.05 0.00 21 8 -0.21 -0.10 0.07 -0.22 -0.03 -0.04 -0.01 0.00 0.02 22 8 0.06 0.04 0.03 0.04 0.03 0.02 -0.03 0.03 -0.02 7 8 9 A A A Frequencies -- 248.5743 267.6991 292.7903 Red. masses -- 2.1696 1.0775 1.0429 Frc consts -- 0.0790 0.0455 0.0527 IR Inten -- 6.2814 8.8192 89.4543 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.04 0.02 -0.33 0.31 -0.19 -0.09 0.03 -0.03 2 6 -0.07 0.01 -0.02 0.01 0.03 0.01 -0.01 -0.02 0.00 3 1 -0.17 -0.04 -0.07 0.31 0.26 0.36 0.05 0.02 0.05 4 1 -0.08 0.14 -0.02 0.07 -0.43 -0.07 0.01 -0.10 -0.03 5 6 -0.04 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 6 6 -0.01 -0.04 0.00 0.00 -0.05 -0.01 -0.01 0.00 0.01 7 1 0.00 -0.12 -0.17 -0.01 -0.08 -0.07 -0.01 0.01 0.01 8 1 -0.02 -0.18 0.13 0.04 -0.09 0.03 -0.02 -0.01 0.02 9 6 -0.03 0.16 0.06 0.00 -0.02 0.00 -0.01 0.02 0.02 10 1 0.00 0.32 0.32 -0.02 -0.02 0.01 0.00 0.03 0.02 11 1 -0.18 0.33 -0.15 0.00 -0.01 -0.01 -0.04 0.02 0.00 12 6 0.09 -0.01 -0.05 -0.02 -0.01 0.01 0.00 0.00 0.00 13 1 0.02 -0.10 -0.15 -0.02 0.02 0.02 -0.01 -0.01 -0.02 14 1 0.24 0.05 -0.09 -0.04 -0.02 0.02 0.03 0.01 -0.01 15 6 -0.08 -0.03 0.00 0.01 0.02 -0.02 -0.01 0.01 -0.01 16 1 0.10 0.03 -0.08 0.22 0.09 -0.13 0.16 0.07 -0.09 17 1 -0.29 0.05 -0.08 -0.17 0.16 -0.06 -0.18 0.11 -0.06 18 1 -0.10 -0.19 0.17 0.01 -0.16 0.09 -0.02 -0.15 0.12 19 8 -0.04 -0.02 -0.02 0.01 0.01 0.01 -0.02 -0.02 -0.01 20 1 -0.30 -0.10 0.01 -0.25 -0.08 0.05 0.86 0.30 -0.14 21 8 0.13 0.03 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 22 8 0.07 -0.08 0.07 0.00 0.00 0.00 0.01 0.00 0.00 10 11 12 A A A Frequencies -- 352.1118 358.2045 409.9918 Red. masses -- 2.5088 2.4894 2.6538 Frc consts -- 0.1833 0.1882 0.2628 IR Inten -- 9.8837 1.8907 5.4372 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 0.16 -0.01 0.40 0.08 0.09 -0.13 0.19 -0.09 2 6 -0.07 0.12 0.03 0.13 0.06 0.12 -0.10 0.07 0.01 3 1 -0.26 0.08 0.09 0.14 0.05 0.08 -0.32 0.07 0.20 4 1 -0.08 0.31 0.02 0.05 0.13 0.37 -0.07 0.21 -0.14 5 6 -0.03 0.01 0.02 0.00 -0.02 -0.01 0.05 -0.10 0.04 6 6 0.02 -0.10 -0.09 -0.04 -0.05 0.10 0.08 0.02 0.04 7 1 -0.03 -0.22 -0.30 -0.08 -0.08 0.05 0.13 0.09 0.16 8 1 0.19 -0.26 0.05 -0.07 -0.10 0.13 -0.01 0.10 -0.03 9 6 0.02 -0.01 -0.07 -0.09 -0.02 0.12 0.12 -0.01 0.02 10 1 0.02 0.03 -0.01 -0.13 -0.01 0.17 0.09 -0.09 -0.09 11 1 0.07 0.06 -0.13 -0.15 0.01 0.08 0.18 -0.09 0.12 12 6 -0.01 0.00 0.01 -0.05 -0.03 -0.03 0.15 0.04 -0.03 13 1 0.02 0.08 0.07 -0.12 -0.09 -0.12 0.19 -0.17 -0.10 14 1 -0.08 -0.05 0.05 0.05 0.03 -0.07 0.24 0.17 -0.15 15 6 0.19 0.02 0.00 0.05 0.11 -0.12 -0.07 0.04 -0.08 16 1 0.20 0.05 0.10 -0.05 0.03 -0.27 -0.10 -0.04 -0.34 17 1 0.38 0.05 0.12 0.15 0.26 0.00 -0.15 0.22 -0.05 18 1 0.26 -0.05 -0.25 0.06 0.26 -0.26 -0.11 0.18 -0.01 19 8 -0.18 -0.03 0.08 -0.02 -0.07 -0.12 -0.04 -0.15 0.04 20 1 0.15 0.05 0.06 -0.04 0.02 -0.20 -0.02 -0.12 0.02 21 8 0.02 0.00 0.00 0.00 0.01 -0.02 -0.07 -0.02 0.04 22 8 0.01 -0.02 0.01 0.01 -0.01 0.01 -0.05 0.07 -0.05 13 14 15 A A A Frequencies -- 440.9550 475.2147 543.2232 Red. masses -- 2.3751 2.6075 3.2763 Frc consts -- 0.2721 0.3469 0.5696 IR Inten -- 4.1197 10.5404 3.6570 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.19 0.07 -0.27 -0.23 0.19 -0.02 -0.09 0.18 2 6 0.04 -0.05 -0.04 -0.10 -0.09 0.06 -0.11 -0.07 0.17 3 1 0.17 -0.07 -0.21 -0.08 -0.14 -0.07 0.01 -0.06 0.12 4 1 0.04 -0.15 -0.02 -0.04 -0.13 -0.10 -0.15 -0.15 0.33 5 6 -0.02 0.11 -0.01 0.01 0.03 0.15 -0.15 -0.04 0.03 6 6 0.03 -0.10 0.04 0.08 0.00 -0.01 -0.10 0.02 -0.12 7 1 -0.15 -0.28 -0.21 0.10 -0.05 -0.13 -0.04 0.08 -0.04 8 1 0.17 -0.31 0.22 0.25 -0.05 0.04 -0.11 0.09 -0.18 9 6 0.07 -0.07 0.08 0.01 0.02 -0.11 0.01 0.02 -0.08 10 1 0.03 -0.12 0.03 0.00 0.02 -0.08 0.18 0.16 0.03 11 1 0.10 -0.10 0.12 0.04 0.03 -0.12 -0.06 0.11 -0.19 12 6 0.11 0.00 -0.04 -0.04 0.02 0.02 0.08 -0.11 -0.01 13 1 0.10 -0.26 -0.17 0.02 0.22 0.16 0.11 -0.36 -0.09 14 1 0.24 0.18 -0.20 -0.19 -0.12 0.14 0.14 0.10 -0.21 15 6 -0.01 0.02 0.09 -0.01 0.16 0.10 0.04 0.00 -0.03 16 1 0.03 0.07 0.22 -0.04 0.10 -0.09 0.13 0.04 -0.02 17 1 -0.03 -0.09 0.03 -0.03 0.33 0.16 0.20 0.14 0.13 18 1 0.00 -0.06 0.14 -0.02 0.27 0.09 0.13 -0.12 -0.29 19 8 -0.10 0.06 -0.09 0.02 -0.08 -0.14 0.13 0.05 -0.03 20 1 -0.09 0.14 -0.15 -0.15 0.10 -0.32 -0.01 0.01 -0.02 21 8 -0.05 -0.01 0.05 0.01 0.00 -0.03 0.07 0.00 0.13 22 8 -0.05 0.09 -0.05 0.02 -0.04 0.02 -0.06 0.11 -0.06 16 17 18 A A A Frequencies -- 575.5055 757.8174 795.5081 Red. masses -- 2.9887 1.7024 2.3509 Frc consts -- 0.5832 0.5760 0.8766 IR Inten -- 0.7869 1.4447 3.5477 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 -0.05 0.11 -0.02 -0.03 0.06 0.09 0.05 -0.12 2 6 -0.06 -0.04 0.11 -0.04 -0.02 0.04 0.06 0.03 -0.10 3 1 0.04 -0.02 0.07 0.01 -0.01 0.02 0.09 0.04 -0.10 4 1 -0.11 -0.11 0.28 -0.06 -0.06 0.11 0.06 0.02 -0.09 5 6 -0.12 -0.02 -0.02 -0.02 0.01 -0.01 -0.05 -0.02 -0.02 6 6 -0.07 -0.03 -0.02 0.10 -0.06 0.08 -0.12 -0.10 -0.11 7 1 -0.08 -0.05 -0.05 0.03 0.08 0.44 -0.21 0.07 0.32 8 1 -0.13 -0.09 0.04 0.06 0.25 -0.20 -0.29 0.21 -0.37 9 6 0.10 0.04 0.06 0.08 -0.07 -0.01 0.05 -0.05 0.04 10 1 -0.02 -0.23 -0.29 -0.05 0.16 0.47 0.00 0.09 0.30 11 1 0.41 -0.16 0.31 -0.12 0.24 -0.36 0.11 0.21 -0.21 12 6 0.09 0.21 0.00 0.04 -0.02 -0.02 0.05 0.02 0.01 13 1 0.06 0.28 0.01 0.08 0.21 0.11 -0.03 0.02 -0.06 14 1 0.19 0.07 0.15 -0.20 -0.13 0.07 0.11 0.03 0.01 15 6 0.00 -0.04 -0.05 -0.01 -0.04 -0.06 -0.01 0.12 0.15 16 1 0.10 0.02 0.01 0.01 -0.02 -0.01 0.08 0.18 0.20 17 1 0.10 0.02 0.03 0.02 -0.08 -0.06 0.08 0.21 0.24 18 1 0.06 -0.19 -0.20 0.01 -0.09 -0.09 0.04 0.05 0.04 19 8 0.05 0.06 -0.02 -0.05 0.08 -0.03 0.04 -0.10 0.03 20 1 -0.01 0.01 0.01 -0.01 0.08 -0.02 0.03 -0.09 0.02 21 8 -0.10 -0.01 -0.13 -0.05 0.03 -0.04 -0.04 0.02 -0.04 22 8 0.06 -0.11 0.05 -0.01 0.01 0.02 0.00 -0.01 0.01 19 20 21 A A A Frequencies -- 868.5870 900.1434 944.8444 Red. masses -- 2.9661 2.0097 1.5835 Frc consts -- 1.3185 0.9594 0.8329 IR Inten -- 4.5020 2.6435 0.3862 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 0.00 -0.03 0.22 0.02 -0.08 0.09 0.17 -0.18 2 6 0.01 0.01 -0.03 0.00 0.04 -0.09 -0.02 -0.10 0.05 3 1 0.07 0.02 -0.05 0.27 0.10 -0.19 -0.29 -0.05 0.42 4 1 -0.01 -0.03 0.04 -0.09 -0.09 0.24 -0.05 0.14 0.07 5 6 -0.02 -0.03 0.01 -0.10 0.02 -0.01 0.08 -0.01 -0.06 6 6 0.07 -0.11 0.04 -0.04 0.02 0.15 -0.09 -0.01 0.00 7 1 0.19 0.10 0.38 -0.03 -0.07 -0.05 -0.23 -0.06 -0.01 8 1 -0.02 0.22 -0.26 0.00 -0.12 0.27 -0.12 -0.04 0.03 9 6 -0.11 0.02 -0.08 -0.02 0.01 -0.11 -0.01 -0.02 -0.03 10 1 -0.53 -0.15 -0.05 -0.05 -0.01 -0.12 -0.09 -0.01 0.05 11 1 0.13 0.06 -0.08 -0.26 -0.10 -0.04 -0.12 0.01 -0.07 12 6 -0.05 0.23 -0.03 0.12 0.01 -0.07 0.05 0.05 -0.04 13 1 0.06 -0.11 -0.07 0.38 0.31 0.28 0.15 0.14 0.09 14 1 0.12 0.34 -0.13 -0.27 -0.19 0.09 -0.10 -0.02 0.02 15 6 -0.01 0.01 0.02 -0.03 0.02 0.01 0.07 0.08 0.00 16 1 0.04 0.04 0.04 0.03 0.07 0.09 -0.11 0.04 0.20 17 1 0.04 0.04 0.06 0.04 0.03 0.05 -0.14 -0.28 -0.27 18 1 0.02 -0.05 -0.06 0.01 -0.08 -0.09 -0.05 0.17 0.41 19 8 -0.04 0.05 -0.02 0.04 -0.08 0.03 0.00 0.02 -0.02 20 1 0.00 0.06 -0.03 0.03 -0.07 0.02 -0.01 -0.02 0.01 21 8 0.10 -0.14 0.15 0.01 -0.01 0.03 0.01 -0.02 0.03 22 8 0.02 -0.04 -0.05 -0.01 0.02 0.00 0.00 0.00 -0.01 22 23 24 A A A Frequencies -- 953.6932 970.1357 1016.7839 Red. masses -- 1.7674 2.3237 1.3453 Frc consts -- 0.9471 1.2886 0.8195 IR Inten -- 5.5949 50.0874 1.3089 Atom AN X Y Z X Y Z X Y Z 1 1 0.24 0.08 -0.13 -0.31 -0.24 0.35 0.24 -0.01 -0.05 2 6 -0.09 -0.03 -0.02 -0.02 0.07 0.08 -0.08 0.02 -0.05 3 1 0.09 0.06 0.09 0.11 -0.02 -0.28 0.25 0.10 -0.12 4 1 -0.21 -0.07 0.39 0.05 -0.12 -0.13 -0.19 -0.15 0.38 5 6 -0.05 0.04 -0.08 0.02 0.17 0.00 -0.01 -0.02 0.00 6 6 0.13 0.01 0.00 -0.05 0.05 -0.04 -0.02 0.03 0.00 7 1 0.26 0.06 0.00 -0.38 -0.08 -0.05 -0.08 -0.02 -0.06 8 1 0.14 0.05 -0.03 0.16 0.03 -0.01 0.14 0.00 0.03 9 6 0.02 0.02 0.03 0.03 -0.07 0.02 0.05 -0.02 0.00 10 1 0.07 0.01 -0.03 -0.03 0.05 0.25 0.13 0.07 0.09 11 1 0.11 0.00 0.08 -0.02 0.12 -0.18 0.09 0.09 -0.11 12 6 -0.08 -0.03 0.03 -0.03 0.10 -0.03 -0.05 0.03 0.00 13 1 -0.18 -0.16 -0.11 -0.04 0.04 -0.06 -0.10 -0.05 -0.08 14 1 0.06 0.05 -0.04 -0.08 0.14 -0.08 -0.02 0.11 -0.07 15 6 -0.02 0.11 -0.02 0.02 -0.02 -0.11 0.08 -0.05 0.05 16 1 0.04 0.27 0.47 -0.05 -0.01 0.06 -0.14 -0.25 -0.34 17 1 0.03 -0.28 -0.16 -0.05 -0.28 -0.27 -0.17 0.13 -0.02 18 1 0.00 -0.19 0.07 -0.01 -0.06 0.03 -0.04 0.37 0.28 19 8 0.02 -0.08 0.02 0.05 -0.14 0.06 -0.01 0.02 0.00 20 1 0.01 -0.06 0.00 -0.01 -0.02 -0.05 0.07 -0.11 0.12 21 8 0.00 0.01 -0.01 0.01 -0.04 0.04 0.00 -0.01 0.01 22 8 0.00 -0.01 0.00 0.01 -0.02 -0.02 0.01 -0.01 -0.01 25 26 27 A A A Frequencies -- 1028.5057 1087.5768 1101.6845 Red. masses -- 1.9745 1.7476 2.1598 Frc consts -- 1.2306 1.2179 1.5444 IR Inten -- 6.1878 14.6571 0.2991 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 0.14 -0.19 0.19 0.21 -0.29 -0.12 -0.08 0.13 2 6 0.05 -0.06 -0.02 0.05 -0.06 -0.07 0.02 0.04 0.02 3 1 -0.19 -0.04 0.22 -0.10 0.00 0.21 0.03 -0.01 -0.12 4 1 0.06 0.15 -0.11 0.02 0.17 -0.02 0.07 -0.03 -0.10 5 6 -0.04 -0.04 -0.01 -0.05 0.04 0.12 0.02 -0.02 0.02 6 6 0.01 0.09 0.01 -0.05 0.03 0.08 -0.09 -0.12 0.13 7 1 -0.06 -0.03 -0.19 -0.23 -0.07 0.01 0.02 -0.01 0.28 8 1 0.03 -0.12 0.20 0.35 0.04 0.07 -0.43 -0.07 0.09 9 6 0.13 -0.04 0.07 0.00 -0.03 -0.10 0.14 0.12 -0.09 10 1 0.30 0.14 0.21 0.02 0.05 0.03 0.42 0.13 -0.29 11 1 -0.10 0.06 -0.07 0.22 0.14 -0.24 0.36 0.09 -0.02 12 6 -0.11 0.08 -0.11 -0.01 0.01 0.10 -0.11 -0.05 -0.04 13 1 -0.10 0.14 -0.07 -0.06 -0.23 -0.06 -0.06 -0.12 -0.02 14 1 -0.42 0.11 -0.17 0.28 0.16 -0.01 -0.16 0.02 -0.12 15 6 -0.07 0.00 0.04 -0.02 -0.03 -0.05 0.02 0.03 -0.03 16 1 0.11 0.08 0.03 -0.01 -0.03 -0.02 -0.03 0.03 0.10 17 1 0.12 0.19 0.23 0.01 -0.06 -0.05 -0.02 -0.15 -0.13 18 1 0.03 -0.15 -0.26 0.00 -0.10 -0.08 -0.02 -0.01 0.13 19 8 0.01 0.02 -0.01 0.02 -0.01 0.02 -0.02 0.01 0.00 20 1 0.00 -0.01 0.01 -0.14 0.30 -0.26 -0.04 0.07 -0.05 21 8 0.01 -0.06 0.06 -0.01 0.02 -0.04 0.01 0.00 0.01 22 8 0.01 -0.02 -0.02 0.01 -0.01 0.00 0.00 0.00 -0.01 28 29 30 A A A Frequencies -- 1156.3250 1191.4194 1228.1813 Red. masses -- 1.6628 1.8659 2.1786 Frc consts -- 1.3099 1.5605 1.9362 IR Inten -- 25.1683 15.0070 12.2706 Atom AN X Y Z X Y Z X Y Z 1 1 0.16 0.07 -0.13 0.04 0.08 -0.10 -0.06 -0.02 0.05 2 6 -0.01 0.00 -0.05 -0.01 -0.06 0.00 0.04 0.04 0.00 3 1 0.11 0.05 -0.04 -0.10 -0.02 0.18 0.03 -0.01 -0.13 4 1 -0.04 0.01 0.07 -0.04 0.06 0.09 0.09 -0.01 -0.17 5 6 -0.02 0.00 0.14 0.00 0.13 -0.05 -0.07 -0.12 0.05 6 6 -0.01 -0.04 -0.10 0.03 -0.03 -0.01 -0.03 0.04 0.02 7 1 0.26 0.10 -0.01 -0.43 -0.10 0.19 0.15 0.04 -0.11 8 1 -0.13 0.04 -0.17 0.13 0.10 -0.11 0.31 0.01 0.05 9 6 0.00 0.02 0.10 0.03 0.11 0.03 -0.01 -0.04 0.00 10 1 0.12 0.00 -0.03 -0.34 -0.15 -0.11 0.08 0.02 0.04 11 1 -0.09 -0.06 0.16 0.37 0.08 0.12 0.20 0.13 -0.14 12 6 0.02 0.00 -0.08 -0.05 -0.07 -0.10 -0.01 0.03 -0.07 13 1 -0.03 0.22 -0.02 -0.01 0.10 0.01 -0.25 0.21 -0.20 14 1 -0.17 -0.14 0.03 0.05 -0.35 0.16 0.35 -0.31 0.29 15 6 0.04 -0.02 -0.05 -0.01 -0.06 0.03 0.02 0.05 -0.03 16 1 -0.08 -0.07 -0.02 0.04 -0.09 -0.21 -0.08 0.06 0.18 17 1 -0.06 -0.14 -0.16 -0.01 0.16 0.12 -0.01 -0.14 -0.13 18 1 -0.01 0.02 0.12 0.00 0.07 -0.11 -0.02 -0.04 0.17 19 8 0.01 0.00 0.04 0.02 -0.03 0.02 0.00 0.03 -0.03 20 1 -0.24 0.52 -0.43 0.00 0.00 -0.01 0.09 -0.19 0.17 21 8 0.00 -0.02 0.03 0.04 -0.05 0.00 0.05 -0.12 -0.05 22 8 -0.01 0.01 0.00 -0.03 0.07 0.04 -0.05 0.12 0.10 31 32 33 A A A Frequencies -- 1251.8713 1269.8980 1290.6814 Red. masses -- 2.3383 1.9242 1.6421 Frc consts -- 2.1591 1.8283 1.6118 IR Inten -- 15.9732 44.8313 29.9738 Atom AN X Y Z X Y Z X Y Z 1 1 0.18 -0.11 0.06 -0.10 0.05 -0.03 -0.05 0.02 0.00 2 6 -0.10 0.01 -0.03 0.02 -0.04 0.02 0.02 0.01 0.01 3 1 0.18 0.10 0.00 -0.14 -0.05 0.13 -0.02 -0.02 -0.06 4 1 -0.18 -0.17 0.32 0.00 0.10 0.01 0.04 0.01 -0.06 5 6 0.27 -0.03 0.03 -0.04 0.15 -0.11 -0.08 -0.03 -0.01 6 6 -0.03 0.03 -0.01 0.02 -0.07 0.04 0.04 0.04 -0.02 7 1 -0.19 -0.05 -0.07 0.36 0.07 0.05 0.02 0.01 -0.07 8 1 -0.40 -0.13 0.12 -0.22 0.00 -0.03 -0.32 -0.12 0.12 9 6 0.01 -0.04 -0.04 -0.05 -0.05 -0.04 0.08 0.00 0.00 10 1 0.00 0.02 0.06 0.55 0.19 -0.13 -0.41 -0.13 0.19 11 1 -0.09 0.01 -0.12 -0.36 -0.10 -0.04 -0.13 -0.05 0.01 12 6 -0.01 0.03 0.01 0.01 0.07 0.04 -0.07 0.01 0.04 13 1 -0.09 -0.02 -0.08 -0.13 0.02 -0.11 0.42 -0.45 0.25 14 1 0.18 -0.04 0.09 0.16 0.06 0.06 -0.14 0.15 -0.11 15 6 -0.10 0.00 0.00 0.02 -0.05 0.04 0.04 0.00 0.01 16 1 0.19 0.14 0.04 0.01 -0.10 -0.17 -0.07 -0.04 0.01 17 1 0.20 0.01 0.17 -0.10 0.14 0.05 -0.07 0.01 -0.05 18 1 0.02 -0.20 -0.26 0.01 0.16 -0.08 0.00 0.07 0.09 19 8 -0.02 0.01 0.01 0.01 -0.03 0.02 0.01 0.00 0.02 20 1 -0.09 0.20 -0.15 -0.04 0.07 -0.07 -0.06 0.15 -0.12 21 8 0.02 -0.06 -0.05 0.02 -0.07 -0.05 0.04 -0.05 -0.11 22 8 -0.02 0.06 0.06 -0.02 0.05 0.05 -0.02 0.06 0.07 34 35 36 A A A Frequencies -- 1327.6368 1353.8304 1382.3022 Red. masses -- 1.3576 1.3073 1.3796 Frc consts -- 1.4098 1.4117 1.5531 IR Inten -- 15.5373 4.0471 11.6033 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 0.00 -0.03 -0.02 -0.02 0.02 0.11 0.09 -0.11 2 6 -0.01 -0.01 -0.02 -0.01 -0.01 0.01 -0.02 -0.05 0.00 3 1 0.06 0.03 0.03 -0.01 0.01 0.05 0.19 0.06 0.05 4 1 -0.01 0.00 0.00 -0.02 0.01 0.04 0.00 0.22 -0.09 5 6 0.04 0.00 0.07 0.05 0.04 -0.04 0.01 0.11 0.10 6 6 -0.03 -0.06 -0.03 -0.09 0.00 0.02 -0.04 -0.01 -0.02 7 1 -0.22 -0.04 0.16 0.51 0.13 -0.19 0.33 0.12 -0.04 8 1 0.43 0.16 -0.21 0.16 0.03 0.00 -0.26 -0.09 0.07 9 6 -0.03 0.04 0.04 -0.06 -0.05 0.05 0.05 -0.01 -0.01 10 1 0.33 0.10 -0.15 0.06 0.02 0.08 -0.22 -0.09 0.08 11 1 -0.20 -0.11 0.18 0.52 0.21 -0.11 -0.01 0.02 -0.05 12 6 -0.01 0.02 0.01 -0.01 0.00 -0.05 0.00 -0.01 0.00 13 1 0.30 -0.18 0.19 0.41 -0.14 0.25 -0.06 0.00 -0.04 14 1 -0.26 0.18 -0.16 -0.08 -0.04 -0.01 0.00 -0.02 0.01 15 6 -0.02 0.01 -0.02 -0.02 -0.02 0.00 0.00 0.03 0.03 16 1 0.01 0.02 -0.01 0.09 0.04 0.01 -0.07 -0.10 -0.30 17 1 0.06 -0.08 -0.02 0.06 0.06 0.08 -0.06 -0.29 -0.16 18 1 0.01 -0.11 -0.05 -0.03 0.06 0.01 0.09 -0.22 -0.23 19 8 -0.01 0.01 -0.03 0.00 -0.01 0.01 -0.01 -0.01 -0.05 20 1 0.10 -0.22 0.18 -0.01 0.04 -0.03 0.16 -0.36 0.28 21 8 0.02 -0.04 -0.06 0.00 0.01 -0.01 0.00 0.00 0.00 22 8 -0.01 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1399.1155 1416.1097 1418.9518 Red. masses -- 1.3431 1.4180 1.4875 Frc consts -- 1.5490 1.6754 1.7646 IR Inten -- 6.4467 22.4561 6.2040 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 0.04 -0.03 -0.29 -0.31 0.21 0.14 0.11 -0.08 2 6 -0.01 0.00 0.01 0.08 0.03 -0.11 -0.04 -0.02 0.05 3 1 0.05 0.00 -0.05 -0.35 0.06 0.39 0.19 0.00 -0.11 4 1 0.01 0.00 -0.07 -0.10 -0.09 0.47 0.04 0.09 -0.21 5 6 -0.01 -0.02 0.01 -0.01 0.04 0.08 0.04 0.02 -0.03 6 6 0.03 0.00 -0.01 -0.03 -0.01 -0.02 -0.11 -0.04 0.01 7 1 -0.14 -0.05 0.02 0.13 0.06 0.02 0.29 0.11 0.01 8 1 -0.07 0.00 -0.02 -0.03 -0.04 0.01 0.36 0.05 -0.05 9 6 0.01 -0.03 0.01 0.05 0.00 0.00 0.12 0.04 -0.01 10 1 0.24 0.07 -0.02 -0.09 -0.04 0.03 -0.26 -0.13 0.01 11 1 -0.20 -0.04 -0.01 -0.17 -0.05 0.01 -0.45 -0.12 0.04 12 6 -0.11 0.04 -0.07 -0.03 0.00 -0.01 -0.04 -0.01 0.01 13 1 0.39 -0.13 0.29 0.03 -0.03 0.03 -0.08 0.02 -0.02 14 1 0.61 -0.26 0.30 0.13 -0.06 0.07 0.18 -0.02 0.04 15 6 0.01 0.02 0.02 0.00 -0.03 -0.05 -0.02 -0.05 -0.04 16 1 -0.05 -0.04 -0.08 0.00 0.04 0.18 0.16 0.12 0.25 17 1 -0.04 -0.08 -0.06 0.04 0.14 0.05 0.04 0.21 0.12 18 1 0.04 -0.08 -0.07 -0.05 0.05 0.11 -0.09 0.24 0.09 19 8 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 20 1 0.00 0.00 0.00 0.07 -0.15 0.12 -0.02 0.02 -0.02 21 8 -0.01 0.05 0.04 0.00 0.01 0.01 0.00 0.01 0.01 22 8 0.01 -0.03 -0.03 0.00 -0.01 -0.01 0.00 0.00 -0.01 40 41 42 A A A Frequencies -- 1435.2294 1479.0109 1488.4366 Red. masses -- 1.4132 1.0744 1.0604 Frc consts -- 1.7151 1.3847 1.3841 IR Inten -- 12.4396 0.3138 4.0568 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 -0.10 0.10 -0.10 0.17 -0.12 -0.29 0.20 -0.15 2 6 0.03 0.04 -0.01 0.02 0.01 0.01 0.03 -0.02 0.01 3 1 -0.29 -0.06 0.04 -0.14 -0.12 -0.20 0.00 -0.10 -0.24 4 1 0.00 -0.26 0.15 -0.02 -0.10 0.13 -0.06 0.13 0.22 5 6 0.02 -0.05 -0.08 -0.01 -0.01 0.02 -0.01 0.00 0.01 6 6 -0.07 -0.01 0.03 0.01 0.01 -0.05 0.00 -0.01 0.01 7 1 0.15 0.01 -0.10 -0.01 0.19 0.38 0.00 -0.07 -0.13 8 1 0.34 0.13 -0.10 0.09 -0.31 0.26 -0.05 0.10 -0.09 9 6 0.06 0.02 0.00 -0.01 -0.01 0.03 0.00 0.00 -0.04 10 1 -0.14 -0.08 -0.02 0.03 -0.14 -0.23 -0.01 0.19 0.30 11 1 -0.18 -0.03 0.01 -0.07 0.19 -0.19 0.09 -0.25 0.25 12 6 -0.01 -0.01 0.01 0.01 0.01 0.00 -0.02 -0.02 0.00 13 1 -0.05 0.04 -0.01 0.01 -0.10 -0.04 0.01 0.20 0.11 14 1 0.02 0.04 -0.03 -0.07 -0.06 0.06 0.16 0.12 -0.12 15 6 0.00 0.07 0.10 -0.02 -0.01 0.01 -0.03 0.00 -0.01 16 1 -0.05 -0.10 -0.41 0.36 0.14 -0.12 0.24 0.07 -0.21 17 1 -0.07 -0.34 -0.14 0.07 -0.25 -0.05 0.29 -0.22 0.08 18 1 0.13 -0.21 -0.26 -0.05 0.28 -0.04 -0.09 0.10 0.21 19 8 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.08 0.19 -0.15 0.00 -0.02 0.01 0.01 -0.02 0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1491.9536 1495.8298 1498.9822 Red. masses -- 1.0978 1.0652 1.0905 Frc consts -- 1.4397 1.4043 1.4436 IR Inten -- 4.3072 2.9066 3.1590 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 -0.05 0.04 0.38 -0.08 0.06 -0.09 0.10 -0.07 2 6 -0.01 0.00 0.00 -0.01 0.03 0.00 0.00 0.00 0.01 3 1 0.00 0.03 0.06 -0.21 0.00 0.13 -0.03 -0.06 -0.12 4 1 0.01 -0.03 -0.05 0.09 -0.37 -0.21 -0.03 0.00 0.10 5 6 0.00 0.00 0.00 -0.01 0.02 0.02 0.03 0.00 -0.02 6 6 0.01 0.01 -0.02 0.00 0.00 -0.01 -0.03 0.00 -0.05 7 1 0.00 0.06 0.12 0.02 0.03 0.05 0.05 0.24 0.41 8 1 -0.01 -0.11 0.09 -0.03 -0.05 0.04 0.21 -0.33 0.27 9 6 -0.01 -0.01 0.02 -0.01 0.00 -0.04 -0.01 0.00 -0.04 10 1 0.00 -0.09 -0.12 0.00 0.21 0.32 0.00 0.18 0.26 11 1 0.02 0.13 -0.12 0.16 -0.24 0.25 0.11 -0.21 0.21 12 6 -0.03 -0.07 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 13 1 0.05 0.55 0.33 0.00 0.01 -0.01 0.00 0.00 -0.01 14 1 0.33 0.40 -0.40 0.01 -0.02 0.01 0.01 -0.02 0.02 15 6 0.01 0.00 0.00 0.00 -0.03 0.01 0.02 0.02 0.00 16 1 -0.03 0.00 0.07 0.25 0.12 0.07 -0.35 -0.14 0.06 17 1 -0.11 0.04 -0.04 -0.18 -0.10 -0.14 -0.06 0.21 0.05 18 1 0.02 0.02 -0.09 0.00 0.30 -0.22 0.06 -0.31 0.01 19 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 20 1 0.00 0.00 0.00 0.03 -0.04 0.04 -0.03 0.04 -0.03 21 8 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1507.5218 1519.0812 3020.2806 Red. masses -- 1.0884 1.0555 1.0670 Frc consts -- 1.4573 1.4350 5.7348 IR Inten -- 5.4535 8.0188 25.5410 Atom AN X Y Z X Y Z X Y Z 1 1 -0.13 -0.33 0.26 0.33 -0.13 0.09 -0.01 -0.07 -0.08 2 6 -0.01 -0.02 -0.03 -0.02 0.02 0.00 0.00 0.00 0.01 3 1 0.40 0.26 0.34 -0.10 0.05 0.18 -0.02 0.05 -0.02 4 1 -0.02 0.46 -0.08 0.08 -0.22 -0.24 0.05 0.00 0.02 5 6 -0.02 -0.04 -0.04 -0.03 0.03 -0.02 0.00 0.00 0.00 6 6 0.00 0.01 -0.02 0.01 0.00 -0.01 -0.01 -0.03 -0.07 7 1 -0.04 0.07 0.18 0.04 0.06 0.10 0.10 -0.29 0.11 8 1 0.14 -0.13 0.11 -0.02 -0.09 0.08 -0.01 0.63 0.68 9 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.02 0.07 0.08 0.00 -0.02 -0.03 0.00 0.01 -0.01 11 1 0.03 -0.08 0.08 -0.04 0.02 -0.03 0.01 -0.05 -0.05 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.01 14 1 -0.01 -0.02 0.02 0.03 0.01 0.00 0.00 -0.01 -0.01 15 6 -0.01 0.01 0.03 -0.02 0.02 -0.03 0.00 0.00 0.00 16 1 0.18 0.06 -0.12 -0.02 -0.07 -0.29 -0.01 0.02 0.00 17 1 0.02 -0.18 -0.05 0.50 -0.08 0.23 -0.01 -0.01 0.01 18 1 -0.01 0.14 -0.03 -0.10 -0.20 0.47 0.03 0.00 0.01 19 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.05 0.10 -0.08 0.00 0.01 -0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3039.0473 3059.0597 3068.8576 Red. masses -- 1.0382 1.0361 1.0611 Frc consts -- 5.6492 5.7127 5.8881 IR Inten -- 27.3497 9.1869 9.1649 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 0.47 0.55 0.00 -0.05 -0.06 0.00 0.01 0.01 2 6 0.02 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.15 -0.44 0.15 -0.01 0.03 -0.01 0.00 0.01 0.00 4 1 -0.44 -0.03 -0.15 0.04 0.00 0.01 0.01 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 0.01 0.00 7 1 0.01 -0.03 0.01 0.00 -0.01 0.01 0.03 -0.07 0.03 8 1 0.00 0.08 0.08 0.00 -0.04 -0.05 0.00 -0.06 -0.06 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 0.06 10 1 0.00 0.00 0.00 -0.02 0.04 -0.02 -0.30 0.62 -0.36 11 1 0.00 -0.01 -0.01 0.01 -0.04 -0.04 0.08 -0.40 -0.37 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 -0.07 0.16 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.09 -0.10 15 6 0.00 0.00 0.00 0.00 -0.04 -0.03 0.00 0.00 0.00 16 1 -0.03 0.05 -0.02 -0.26 0.54 -0.16 0.03 -0.05 0.01 17 1 -0.02 -0.02 0.04 -0.24 -0.20 0.41 0.01 0.01 -0.01 18 1 0.05 0.01 0.01 0.55 0.08 0.13 -0.05 -0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3078.1649 3085.4883 3111.7321 Red. masses -- 1.0590 1.0930 1.0990 Frc consts -- 5.9119 6.1306 6.2695 IR Inten -- 24.2278 5.9747 21.0950 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 -0.01 -0.05 -0.06 0.04 0.41 0.50 2 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 -0.08 -0.03 3 1 0.00 -0.01 0.00 0.03 -0.07 0.03 -0.19 0.52 -0.20 4 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.41 0.01 0.12 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.02 -0.08 0.01 0.00 0.00 0.00 7 1 -0.02 0.07 -0.03 -0.29 0.78 -0.36 -0.02 0.04 -0.02 8 1 0.00 0.01 0.01 0.00 0.18 0.21 0.00 0.02 0.02 9 6 0.00 0.01 0.02 0.00 0.02 0.01 -0.01 0.02 0.00 10 1 -0.05 0.09 -0.05 0.03 -0.06 0.04 0.05 -0.10 0.06 11 1 0.04 -0.20 -0.19 0.03 -0.17 -0.17 0.02 -0.10 -0.10 12 6 -0.03 -0.06 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 13 1 0.37 0.18 -0.44 -0.07 -0.04 0.09 -0.03 -0.01 0.03 14 1 -0.06 0.50 0.53 0.01 -0.06 -0.06 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 -0.02 0.00 0.01 -0.02 0.01 0.01 -0.01 0.00 17 1 0.00 0.00 0.00 -0.02 -0.01 0.03 -0.02 -0.02 0.04 18 1 -0.01 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3118.9724 3132.2706 3137.8411 Red. masses -- 1.1022 1.1032 1.1024 Frc consts -- 6.3172 6.3773 6.3953 IR Inten -- 27.0222 1.1052 41.0652 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.08 0.09 -0.01 0.04 0.04 -0.01 0.03 0.03 2 6 -0.01 -0.01 -0.01 -0.06 0.03 -0.03 -0.04 0.02 -0.02 3 1 -0.03 0.07 -0.03 0.15 -0.46 0.16 0.11 -0.33 0.12 4 1 0.10 0.01 0.03 0.60 0.05 0.19 0.42 0.04 0.13 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.07 0.21 -0.10 0.01 -0.02 0.01 0.02 -0.04 0.02 8 1 0.00 0.08 0.10 0.00 0.00 0.00 0.00 -0.01 -0.02 9 6 0.03 -0.08 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.22 0.46 -0.28 0.00 -0.01 0.00 0.01 -0.02 0.01 11 1 -0.09 0.49 0.47 0.00 0.00 0.00 0.00 -0.01 -0.01 12 6 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.16 0.08 -0.19 0.00 0.00 0.00 -0.02 -0.01 0.02 14 1 0.01 -0.05 -0.05 0.00 0.00 0.00 0.00 0.01 0.01 15 6 -0.01 0.00 0.00 0.05 -0.02 0.02 -0.07 0.03 -0.02 16 1 -0.01 0.03 -0.01 -0.16 0.34 -0.10 0.22 -0.48 0.13 17 1 0.03 0.02 -0.05 0.01 0.00 0.00 -0.01 0.01 -0.01 18 1 0.07 0.01 0.02 -0.41 -0.07 -0.09 0.57 0.10 0.14 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3140.3501 3144.2777 3881.8307 Red. masses -- 1.1091 1.1021 1.0661 Frc consts -- 6.4443 6.4199 9.4652 IR Inten -- 10.5314 24.4287 18.3697 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.01 0.02 -0.01 0.01 -0.02 0.01 0.00 0.00 0.00 4 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.02 0.02 0.00 0.01 0.01 0.00 0.00 0.00 9 6 0.00 -0.02 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 10 1 -0.03 0.06 -0.04 -0.02 0.05 -0.03 0.00 0.00 0.00 11 1 -0.02 0.15 0.14 -0.02 0.11 0.11 0.00 0.00 0.00 12 6 0.04 -0.02 -0.08 0.01 -0.01 -0.02 0.00 0.00 0.00 13 1 -0.43 -0.22 0.49 -0.10 -0.05 0.11 0.00 0.00 0.00 14 1 -0.04 0.44 0.46 -0.01 0.11 0.11 0.00 0.00 0.00 15 6 -0.01 -0.02 0.01 0.04 0.05 -0.05 0.00 0.00 0.00 16 1 -0.05 0.10 -0.03 0.16 -0.31 0.08 0.00 0.00 0.00 17 1 0.10 0.08 -0.17 -0.38 -0.30 0.66 0.00 0.00 0.00 18 1 0.07 0.01 0.02 -0.31 -0.04 -0.09 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.04 0.05 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.12 -0.64 -0.76 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 -- 582.192562458.263002532.07360 X 0.99951 0.02952 -0.01054 Y -0.02855 0.99619 0.08246 Z 0.01293 -0.08212 0.99654 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.14877 0.03523 0.03421 Rotational constants (GHZ): 3.09990 0.73415 0.71275 Zero-point vibrational energy 501139.1 (Joules/Mol) 119.77512 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 58.23 80.26 154.25 197.00 295.31 (Kelvin) 328.30 357.64 385.16 421.26 506.61 515.38 589.89 634.44 683.73 781.58 828.02 1090.33 1144.56 1249.70 1295.10 1359.42 1372.15 1395.81 1462.92 1479.79 1564.78 1585.08 1663.69 1714.18 1767.08 1801.16 1827.10 1857.00 1910.17 1947.86 1988.82 2013.01 2037.46 2041.55 2064.97 2127.96 2141.53 2146.59 2152.16 2156.70 2168.98 2185.62 4345.50 4372.51 4401.30 4415.40 4428.79 4439.32 4477.08 4487.50 4506.63 4514.65 4518.26 4523.91 5585.08 Zero-point correction= 0.190874 (Hartree/Particle) Thermal correction to Energy= 0.201830 Thermal correction to Enthalpy= 0.202775 Thermal correction to Gibbs Free Energy= 0.153338 Sum of electronic and zero-point Energies= -461.855681 Sum of electronic and thermal Energies= -461.844724 Sum of electronic and thermal Enthalpies= -461.843780 Sum of electronic and thermal Free Energies= -461.893216 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.650 39.504 104.047 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.673 Vibrational 124.873 33.542 32.427 Vibration 1 0.594 1.981 5.236 Vibration 2 0.596 1.975 4.601 Vibration 3 0.606 1.943 3.319 Vibration 4 0.614 1.916 2.846 Vibration 5 0.640 1.832 2.086 Vibration 6 0.651 1.798 1.893 Vibration 7 0.662 1.765 1.741 Vibration 8 0.673 1.732 1.611 Vibration 9 0.688 1.687 1.458 Vibration 10 0.729 1.571 1.157 Vibration 11 0.733 1.558 1.130 Vibration 12 0.774 1.449 0.927 Vibration 13 0.801 1.381 0.824 Vibration 14 0.832 1.305 0.723 Vibration 15 0.898 1.155 0.558 Vibration 16 0.932 1.084 0.494 Q Log10(Q) Ln(Q) Total Bot 0.294678D-70 -70.530653 -162.402829 Total V=0 0.184084D+18 17.265016 39.754168 Vib (Bot) 0.358285D-84 -84.445771 -194.443573 Vib (Bot) 1 0.511181D+01 0.708575 1.631554 Vib (Bot) 2 0.370379D+01 0.568646 1.309356 Vib (Bot) 3 0.191145D+01 0.281363 0.647863 Vib (Bot) 4 0.148625D+01 0.172091 0.396253 Vib (Bot) 5 0.969504D+00 -0.013450 -0.030971 Vib (Bot) 6 0.863843D+00 -0.063565 -0.146364 Vib (Bot) 7 0.785694D+00 -0.104747 -0.241188 Vib (Bot) 8 0.722779D+00 -0.140994 -0.324651 Vib (Bot) 9 0.652144D+00 -0.185657 -0.427490 Vib (Bot) 10 0.523261D+00 -0.281282 -0.647676 Vib (Bot) 11 0.512303D+00 -0.290473 -0.668838 Vib (Bot) 12 0.431529D+00 -0.364990 -0.840421 Vib (Bot) 13 0.391740D+00 -0.407002 -0.937157 Vib (Bot) 14 0.353380D+00 -0.451758 -1.040211 Vib (Bot) 15 0.290767D+00 -0.536454 -1.235232 Vib (Bot) 16 0.265971D+00 -0.575166 -1.324370 Vib (V=0) 0.223819D+04 3.349897 7.713424 Vib (V=0) 1 0.563620D+01 0.750987 1.729211 Vib (V=0) 2 0.423738D+01 0.627098 1.443946 Vib (V=0) 3 0.247577D+01 0.393709 0.906550 Vib (V=0) 4 0.206810D+01 0.315571 0.726629 Vib (V=0) 5 0.159084D+01 0.201627 0.464264 Vib (V=0) 6 0.149811D+01 0.175544 0.404205 Vib (V=0) 7 0.143130D+01 0.155730 0.358581 Vib (V=0) 8 0.137887D+01 0.139523 0.321263 Vib (V=0) 9 0.132176D+01 0.121153 0.278965 Vib (V=0) 10 0.122374D+01 0.087690 0.201913 Vib (V=0) 11 0.121586D+01 0.084883 0.195451 Vib (V=0) 12 0.116047D+01 0.064633 0.148823 Vib (V=0) 13 0.113519D+01 0.055067 0.126796 Vib (V=0) 14 0.111227D+01 0.046211 0.106405 Vib (V=0) 15 0.107840D+01 0.032780 0.075478 Vib (V=0) 16 0.106634D+01 0.027895 0.064232 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.681447D+06 5.833432 13.431974 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000472 -0.000000985 0.000003250 2 6 -0.000001484 0.000001011 -0.000003591 3 1 -0.000001768 0.000005594 0.000001907 4 1 0.000003206 0.000001492 -0.000001620 5 6 -0.000011185 0.000006594 0.000004378 6 6 0.000008683 -0.000000562 -0.000004649 7 1 -0.000001989 0.000003981 0.000004445 8 1 -0.000000182 -0.000002095 0.000006992 9 6 -0.000002768 -0.000001554 0.000004215 10 1 0.000004159 -0.000002497 -0.000004840 11 1 -0.000000390 0.000003397 -0.000006231 12 6 0.000001026 -0.000011522 0.000004682 13 1 -0.000001709 -0.000002298 -0.000004241 14 1 -0.000000047 -0.000003477 0.000001755 15 6 -0.000000250 -0.000008465 0.000001015 16 1 -0.000002382 0.000005325 0.000000849 17 1 -0.000003123 -0.000000655 -0.000004303 18 1 0.000003728 0.000000798 -0.000001635 19 8 0.000012253 0.000003638 -0.000009699 20 1 -0.000005006 -0.000007742 0.000007785 21 8 -0.000006892 0.000034855 -0.000022589 22 8 0.000005646 -0.000024835 0.000022124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034855 RMS 0.000008023 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000033089 RMS 0.000004311 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 --- 0.00179 0.00220 0.00279 0.00320 0.00354 Eigenvalues --- 0.00419 0.00463 0.03335 0.03728 0.03820 Eigenvalues --- 0.03916 0.04307 0.04439 0.04501 0.04557 Eigenvalues --- 0.04572 0.04619 0.05764 0.06701 0.06852 Eigenvalues --- 0.07301 0.07602 0.09337 0.10200 0.12120 Eigenvalues --- 0.12154 0.12542 0.12827 0.12956 0.13694 Eigenvalues --- 0.14275 0.14994 0.16253 0.18164 0.19013 Eigenvalues --- 0.19406 0.22126 0.22867 0.26038 0.27722 Eigenvalues --- 0.28389 0.29453 0.30846 0.32154 0.32688 Eigenvalues --- 0.33167 0.33500 0.33770 0.33840 0.34109 Eigenvalues --- 0.34227 0.34291 0.34456 0.34558 0.34798 Eigenvalues --- 0.34963 0.35210 0.36949 0.53664 0.54244 Angle between quadratic step and forces= 76.98 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00025149 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06519 0.00000 0.00000 0.00001 0.00001 2.06520 R2 2.06032 0.00001 0.00000 0.00002 0.00002 2.06034 R3 2.05903 0.00000 0.00000 0.00001 0.00001 2.05904 R4 2.88379 0.00000 0.00000 0.00001 0.00001 2.88380 R5 2.90282 0.00000 0.00000 -0.00003 -0.00003 2.90279 R6 2.87603 0.00000 0.00000 -0.00001 -0.00001 2.87602 R7 2.70182 0.00001 0.00000 0.00002 0.00002 2.70185 R8 2.06351 0.00001 0.00000 0.00002 0.00002 2.06353 R9 2.07119 0.00001 0.00000 0.00003 0.00003 2.07122 R10 2.87874 0.00001 0.00000 0.00002 0.00002 2.87877 R11 2.06310 0.00001 0.00000 0.00002 0.00002 2.06312 R12 2.06024 0.00001 0.00000 0.00002 0.00002 2.06027 R13 2.85794 0.00000 0.00000 0.00001 0.00001 2.85796 R14 2.05796 0.00000 0.00000 0.00001 0.00001 2.05797 R15 2.05985 0.00000 0.00000 0.00001 0.00001 2.05986 R16 2.74025 0.00001 0.00000 0.00004 0.00004 2.74029 R17 2.05999 0.00001 0.00000 0.00002 0.00002 2.06001 R18 2.05709 0.00000 0.00000 0.00001 0.00001 2.05710 R19 2.05854 0.00000 0.00000 0.00001 0.00001 2.05855 R20 1.81107 0.00001 0.00000 0.00002 0.00002 1.81109 R21 2.45907 -0.00003 0.00000 -0.00007 -0.00007 2.45900 A1 1.88041 0.00000 0.00000 0.00001 0.00001 1.88042 A2 1.89351 0.00000 0.00000 -0.00002 -0.00002 1.89349 A3 1.93392 0.00000 0.00000 0.00000 0.00000 1.93391 A4 1.89588 0.00000 0.00000 0.00001 0.00001 1.89590 A5 1.93689 0.00000 0.00000 0.00002 0.00002 1.93692 A6 1.92194 0.00000 0.00000 -0.00002 -0.00002 1.92192 A7 1.91117 0.00000 0.00000 0.00001 0.00001 1.91118 A8 1.92621 0.00000 0.00000 -0.00001 -0.00001 1.92620 A9 1.91388 0.00000 0.00000 -0.00003 -0.00003 1.91385 A10 1.95425 0.00000 0.00000 0.00003 0.00003 1.95428 A11 1.91746 0.00000 0.00000 0.00003 0.00003 1.91749 A12 1.83967 0.00000 0.00000 -0.00004 -0.00004 1.83964 A13 1.90005 0.00000 0.00000 0.00000 0.00000 1.90004 A14 1.88017 0.00000 0.00000 0.00001 0.00001 1.88018 A15 1.99901 0.00000 0.00000 0.00002 0.00002 1.99904 A16 1.85453 0.00000 0.00000 -0.00006 -0.00006 1.85447 A17 1.91760 0.00000 0.00000 0.00000 0.00000 1.91760 A18 1.90671 0.00000 0.00000 0.00001 0.00001 1.90673 A19 1.91305 0.00000 0.00000 0.00002 0.00002 1.91306 A20 1.93470 0.00000 0.00000 0.00000 0.00000 1.93470 A21 1.97705 0.00000 0.00000 -0.00001 -0.00001 1.97704 A22 1.86844 0.00000 0.00000 -0.00004 -0.00004 1.86840 A23 1.87989 0.00000 0.00000 0.00006 0.00006 1.87995 A24 1.88677 0.00000 0.00000 -0.00002 -0.00002 1.88675 A25 1.95378 0.00000 0.00000 0.00001 0.00001 1.95379 A26 1.95668 0.00000 0.00000 0.00003 0.00003 1.95671 A27 1.95269 -0.00001 0.00000 -0.00009 -0.00009 1.95260 A28 1.91717 0.00000 0.00000 0.00002 0.00002 1.91719 A29 1.87018 0.00000 0.00000 0.00000 0.00000 1.87017 A30 1.80604 0.00000 0.00000 0.00003 0.00003 1.80607 A31 1.93005 0.00000 0.00000 -0.00001 -0.00001 1.93004 A32 1.93422 0.00000 0.00000 0.00004 0.00004 1.93426 A33 1.91963 0.00000 0.00000 -0.00002 -0.00002 1.91961 A34 1.89691 0.00000 0.00000 0.00000 0.00000 1.89691 A35 1.89795 0.00000 0.00000 -0.00002 -0.00002 1.89794 A36 1.88404 0.00000 0.00000 0.00000 0.00000 1.88404 A37 1.89488 0.00000 0.00000 -0.00002 -0.00002 1.89486 A38 1.94783 0.00001 0.00000 0.00002 0.00002 1.94785 D1 0.98995 0.00000 0.00000 0.00008 0.00008 0.99003 D2 -3.13431 0.00000 0.00000 0.00012 0.00012 -3.13419 D3 -1.11516 0.00000 0.00000 0.00005 0.00005 -1.11511 D4 -1.09839 0.00000 0.00000 0.00006 0.00006 -1.09833 D5 1.06053 0.00000 0.00000 0.00009 0.00009 1.06063 D6 3.07968 0.00000 0.00000 0.00003 0.00003 3.07971 D7 3.08493 0.00000 0.00000 0.00004 0.00004 3.08497 D8 -1.03933 0.00000 0.00000 0.00007 0.00007 -1.03926 D9 0.97981 0.00000 0.00000 0.00001 0.00001 0.97983 D10 0.98114 0.00000 0.00000 -0.00008 -0.00008 0.98106 D11 -1.02287 0.00000 0.00000 -0.00002 -0.00002 -1.02288 D12 3.13526 0.00000 0.00000 -0.00006 -0.00006 3.13520 D13 -1.16120 0.00000 0.00000 -0.00010 -0.00010 -1.16130 D14 3.11797 0.00000 0.00000 -0.00003 -0.00003 3.11794 D15 0.99292 0.00000 0.00000 -0.00008 -0.00008 0.99284 D16 3.08408 0.00000 0.00000 -0.00009 -0.00009 3.08399 D17 1.08007 0.00000 0.00000 -0.00003 -0.00003 1.08004 D18 -1.04499 0.00000 0.00000 -0.00007 -0.00007 -1.04506 D19 -1.17340 0.00000 0.00000 0.00030 0.00030 -1.17310 D20 3.00503 0.00000 0.00000 0.00028 0.00028 3.00530 D21 0.92314 0.00000 0.00000 0.00026 0.00026 0.92340 D22 0.96039 0.00000 0.00000 0.00032 0.00032 0.96071 D23 -1.14438 0.00000 0.00000 0.00030 0.00030 -1.14407 D24 3.05692 0.00000 0.00000 0.00028 0.00028 3.05721 D25 3.04464 0.00000 0.00000 0.00035 0.00035 3.04499 D26 0.93987 0.00000 0.00000 0.00033 0.00033 0.94021 D27 -1.14201 0.00000 0.00000 0.00032 0.00032 -1.14170 D28 0.89438 0.00000 0.00000 0.00148 0.00148 0.89587 D29 -1.20691 0.00000 0.00000 0.00147 0.00147 -1.20544 D30 2.96778 0.00000 0.00000 0.00144 0.00144 2.96922 D31 0.87271 0.00000 0.00000 -0.00006 -0.00006 0.87265 D32 -1.18605 0.00000 0.00000 -0.00002 -0.00002 -1.18607 D33 2.97266 0.00000 0.00000 0.00002 0.00002 2.97268 D34 3.01739 0.00000 0.00000 -0.00005 -0.00005 3.01734 D35 0.95863 0.00000 0.00000 0.00000 0.00000 0.95862 D36 -1.16585 0.00000 0.00000 0.00003 0.00003 -1.16582 D37 -1.23777 0.00000 0.00000 -0.00011 -0.00011 -1.23788 D38 2.98665 0.00000 0.00000 -0.00006 -0.00006 2.98659 D39 0.86217 0.00000 0.00000 -0.00003 -0.00003 0.86215 D40 -3.12037 0.00000 0.00000 0.00003 0.00003 -3.12033 D41 -0.95673 0.00000 0.00000 0.00009 0.00009 -0.95664 D42 1.06328 0.00000 0.00000 0.00010 0.00010 1.06338 D43 -1.00168 0.00000 0.00000 0.00009 0.00009 -1.00159 D44 1.16196 0.00000 0.00000 0.00015 0.00015 1.16211 D45 -3.10122 0.00000 0.00000 0.00015 0.00015 -3.10106 D46 1.01171 0.00000 0.00000 0.00006 0.00006 1.01178 D47 -3.10783 0.00000 0.00000 0.00012 0.00012 -3.10771 D48 -1.08782 0.00000 0.00000 0.00012 0.00012 -1.08770 D49 1.22407 0.00000 0.00000 0.00052 0.00052 1.22459 D50 -0.92360 0.00000 0.00000 0.00057 0.00057 -0.92303 D51 -2.94925 0.00000 0.00000 0.00053 0.00053 -2.94872 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 14:45:17 2018.