Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9496754/Gau-106834.inp" -scrdir="/scratch/9496754/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 106839. 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-r046-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; ---- M046 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 2.84317 -1.14444 -1.53187 6 2.99867 -0.79242 -0.50411 1 3.13458 -1.67409 0.13156 1 3.91962 -0.20215 -0.47909 6 1.81197 0.05921 -0.02838 6 0.50495 -0.76495 -0.13566 1 0.61691 -1.67634 0.46758 1 0.40841 -1.1005 -1.17931 6 -0.77273 -0.01868 0.27341 1 -0.83748 0.93133 -0.26608 1 -0.75932 0.21094 1.34457 6 -2.01468 -0.84656 -0.03011 1 -2.12627 -1.05819 -1.09739 1 -2.04134 -1.781 0.53953 6 2.05834 0.57585 1.39192 1 2.0838 -0.25186 2.10838 1 1.27672 1.27755 1.69368 1 3.01565 1.10325 1.43529 8 1.7115 1.24506 -0.84247 1 1.69054 0.98688 -1.77435 8 -3.22889 -0.15379 0.39871 8 -3.57562 0.79672 -0.45561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0974 estimate D2E/DX2 ! ! R2 R(2,3) 1.0954 estimate D2E/DX2 ! ! R3 R(2,4) 1.0942 estimate D2E/DX2 ! ! R4 R(2,5) 1.5362 estimate D2E/DX2 ! ! R5 R(5,6) 1.5489 estimate D2E/DX2 ! ! R6 R(5,15) 1.5313 estimate D2E/DX2 ! ! R7 R(5,19) 1.4419 estimate D2E/DX2 ! ! R8 R(6,7) 1.0987 estimate D2E/DX2 ! ! R9 R(6,8) 1.1005 estimate D2E/DX2 ! ! R10 R(6,9) 1.5352 estimate D2E/DX2 ! ! R11 R(9,10) 1.0944 estimate D2E/DX2 ! ! R12 R(9,11) 1.0956 estimate D2E/DX2 ! ! R13 R(9,12) 1.5231 estimate D2E/DX2 ! ! R14 R(12,13) 1.0938 estimate D2E/DX2 ! ! R15 R(12,14) 1.0947 estimate D2E/DX2 ! ! R16 R(12,21) 1.4622 estimate D2E/DX2 ! ! R17 R(15,16) 1.095 estimate D2E/DX2 ! ! R18 R(15,17) 1.0929 estimate D2E/DX2 ! ! R19 R(15,18) 1.0938 estimate D2E/DX2 ! ! R20 R(19,20) 0.9672 estimate D2E/DX2 ! ! R21 R(21,22) 1.3242 estimate D2E/DX2 ! ! A1 A(1,2,3) 107.6292 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.2833 estimate D2E/DX2 ! ! A3 A(1,2,5) 111.001 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.4525 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.245 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.124 estimate D2E/DX2 ! ! A7 A(2,5,6) 109.5993 estimate D2E/DX2 ! ! A8 A(2,5,15) 110.4866 estimate D2E/DX2 ! ! A9 A(2,5,19) 109.5678 estimate D2E/DX2 ! ! A10 A(6,5,15) 112.3042 estimate D2E/DX2 ! ! A11 A(6,5,19) 109.8587 estimate D2E/DX2 ! ! A12 A(15,5,19) 104.9164 estimate D2E/DX2 ! ! A13 A(5,6,7) 108.5041 estimate D2E/DX2 ! ! A14 A(5,6,8) 107.574 estimate D2E/DX2 ! ! A15 A(5,6,9) 115.1632 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.0639 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.9845 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.1422 estimate D2E/DX2 ! ! A19 A(6,9,10) 109.8684 estimate D2E/DX2 ! ! A20 A(6,9,11) 110.6229 estimate D2E/DX2 ! ! A21 A(6,9,12) 111.1804 estimate D2E/DX2 ! ! A22 A(10,9,11) 107.5032 estimate D2E/DX2 ! ! A23 A(10,9,12) 108.9865 estimate D2E/DX2 ! ! A24 A(11,9,12) 108.5863 estimate D2E/DX2 ! ! A25 A(9,12,13) 112.5071 estimate D2E/DX2 ! ! A26 A(9,12,14) 112.3417 estimate D2E/DX2 ! ! A27 A(9,12,21) 111.1695 estimate D2E/DX2 ! ! A28 A(13,12,14) 109.8838 estimate D2E/DX2 ! ! A29 A(13,12,21) 107.0445 estimate D2E/DX2 ! ! A30 A(14,12,21) 103.3909 estimate D2E/DX2 ! ! A31 A(5,15,16) 110.8289 estimate D2E/DX2 ! ! A32 A(5,15,17) 110.9564 estimate D2E/DX2 ! ! A33 A(5,15,18) 109.8923 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.7416 estimate D2E/DX2 ! ! A35 A(16,15,18) 108.5518 estimate D2E/DX2 ! ! A36 A(17,15,18) 107.783 estimate D2E/DX2 ! ! A37 A(5,19,20) 109.0235 estimate D2E/DX2 ! ! A38 A(12,21,22) 111.6113 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 57.2855 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -178.4441 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -63.3292 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -62.5364 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 61.7341 estimate D2E/DX2 ! ! D6 D(3,2,5,19) 176.849 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 177.1896 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -58.5399 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 56.575 estimate D2E/DX2 ! ! D10 D(2,5,6,7) 57.877 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -56.4584 estimate D2E/DX2 ! ! D12 D(2,5,6,9) -178.3842 estimate D2E/DX2 ! ! D13 D(15,5,6,7) -65.3271 estimate D2E/DX2 ! ! D14 D(15,5,6,8) -179.6626 estimate D2E/DX2 ! ! D15 D(15,5,6,9) 58.4117 estimate D2E/DX2 ! ! D16 D(19,5,6,7) 178.3149 estimate D2E/DX2 ! ! D17 D(19,5,6,8) 63.9794 estimate D2E/DX2 ! ! D18 D(19,5,6,9) -57.9463 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -65.8043 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 173.2768 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 54.1738 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 56.9005 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -64.0184 estimate D2E/DX2 ! ! D24 D(6,5,15,18) 176.8786 estimate D2E/DX2 ! ! D25 D(19,5,15,16) 176.1919 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 55.273 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -63.83 estimate D2E/DX2 ! ! D28 D(2,5,19,20) 52.7829 estimate D2E/DX2 ! ! D29 D(6,5,19,20) -67.674 estimate D2E/DX2 ! ! D30 D(15,5,19,20) 171.4084 estimate D2E/DX2 ! ! D31 D(5,6,9,10) 52.1485 estimate D2E/DX2 ! ! D32 D(5,6,9,11) -66.3858 estimate D2E/DX2 ! ! D33 D(5,6,9,12) 172.8805 estimate D2E/DX2 ! ! D34 D(7,6,9,10) 175.1019 estimate D2E/DX2 ! ! D35 D(7,6,9,11) 56.5676 estimate D2E/DX2 ! ! D36 D(7,6,9,12) -64.1661 estimate D2E/DX2 ! ! D37 D(8,6,9,10) -68.928 estimate D2E/DX2 ! ! D38 D(8,6,9,11) 172.5377 estimate D2E/DX2 ! ! D39 D(8,6,9,12) 51.804 estimate D2E/DX2 ! ! D40 D(6,9,12,13) -61.7697 estimate D2E/DX2 ! ! D41 D(6,9,12,14) 62.864 estimate D2E/DX2 ! ! D42 D(6,9,12,21) 178.1836 estimate D2E/DX2 ! ! D43 D(10,9,12,13) 59.4801 estimate D2E/DX2 ! ! D44 D(10,9,12,14) -175.8862 estimate D2E/DX2 ! ! D45 D(10,9,12,21) -60.5666 estimate D2E/DX2 ! ! D46 D(11,9,12,13) 176.3049 estimate D2E/DX2 ! ! D47 D(11,9,12,14) -59.0614 estimate D2E/DX2 ! ! D48 D(11,9,12,21) 56.2582 estimate D2E/DX2 ! ! D49 D(9,12,21,22) 77.9435 estimate D2E/DX2 ! ! D50 D(13,12,21,22) -45.2922 estimate D2E/DX2 ! ! D51 D(14,12,21,22) -161.3111 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 2.843171 -1.144441 -1.531866 2 6 0 2.998671 -0.792420 -0.504106 3 1 0 3.134580 -1.674093 0.131555 4 1 0 3.919616 -0.202152 -0.479090 5 6 0 1.811974 0.059210 -0.028383 6 6 0 0.504945 -0.764948 -0.135657 7 1 0 0.616908 -1.676337 0.467584 8 1 0 0.408412 -1.100496 -1.179309 9 6 0 -0.772733 -0.018676 0.273410 10 1 0 -0.837481 0.931331 -0.266080 11 1 0 -0.759315 0.210935 1.344566 12 6 0 -2.014682 -0.846559 -0.030108 13 1 0 -2.126267 -1.058187 -1.097392 14 1 0 -2.041343 -1.781000 0.539531 15 6 0 2.058340 0.575849 1.391923 16 1 0 2.083801 -0.251864 2.108384 17 1 0 1.276717 1.277546 1.693680 18 1 0 3.015652 1.103245 1.435293 19 8 0 1.711499 1.245057 -0.842473 20 1 0 1.690541 0.986884 -1.774347 21 8 0 -3.228886 -0.153788 0.398705 22 8 0 -3.575623 0.796718 -0.455605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.097447 0.000000 3 H 1.769864 1.095392 0.000000 4 H 1.776226 1.094158 1.776451 0.000000 5 C 2.184629 1.536176 2.186140 2.171083 0.000000 6 C 2.749675 2.520948 2.795161 3.477738 1.548893 7 H 3.039237 2.719979 2.539999 3.738622 2.164784 8 H 2.460544 2.694485 3.078859 3.691325 2.153958 9 C 4.195370 3.927684 4.245895 4.755845 2.603431 10 H 4.411150 4.212367 4.766929 4.894908 2.799412 11 H 4.805082 4.306596 4.493011 5.038726 2.918825 12 C 5.093402 5.036002 5.217839 5.986045 3.932393 13 H 4.989140 5.166005 5.437478 6.137409 4.230969 14 H 5.343629 5.241012 5.193077 6.250071 4.307778 15 C 3.481939 2.520180 2.794469 2.751422 1.531300 16 H 3.824233 2.820335 2.652306 3.172965 2.176334 17 H 4.327118 3.475651 3.821526 3.727647 2.176314 18 H 3.726376 2.712029 3.070421 2.487182 2.163607 19 O 2.732333 2.433643 3.390476 2.665003 1.441898 20 H 2.435138 2.547673 3.577500 2.839062 1.980837 21 O 6.448129 6.324981 6.548007 7.202357 5.063402 22 O 6.791712 6.763805 7.174712 7.561541 5.454598 6 7 8 9 10 6 C 0.000000 7 H 1.098665 0.000000 8 H 1.100509 1.757077 0.000000 9 C 1.535161 2.171784 2.162367 0.000000 10 H 2.167136 3.074645 2.552363 1.094420 0.000000 11 H 2.177559 2.494971 3.074635 1.095571 1.766143 12 C 2.523157 2.803836 2.693795 1.523138 2.145315 13 H 2.816771 3.218116 2.536355 2.189003 2.512017 14 H 2.823442 2.661283 3.069006 2.187688 3.074904 15 C 2.558178 2.829217 3.484771 3.101533 3.355759 16 H 2.791373 2.621664 3.786295 3.403130 3.946127 17 H 2.848489 3.265591 3.829243 2.810268 2.903508 18 H 3.501668 3.796908 4.300037 4.118318 4.215550 19 O 2.448567 3.383626 2.704277 3.002270 2.632100 20 H 2.675791 3.643033 2.520928 3.357407 2.944291 21 O 3.821067 4.136790 4.076312 2.463055 2.708919 22 O 4.380891 4.954351 4.471656 3.008741 2.747992 11 12 13 14 15 11 H 0.000000 12 C 2.141020 0.000000 13 H 3.072847 1.093770 0.000000 14 H 2.501896 1.094705 1.791421 0.000000 15 C 2.841581 4.542568 5.135922 4.805071 0.000000 16 H 2.980085 4.660941 5.352740 4.670800 1.095022 17 H 2.324858 4.279787 4.982573 4.657927 1.092873 18 H 3.880055 5.590474 6.125815 5.890200 1.093834 19 O 3.457957 4.349623 4.483120 5.015055 2.358106 20 H 4.041226 4.486932 4.382762 5.190585 3.213953 21 O 2.669542 1.462226 2.066885 2.019383 5.428960 22 O 3.393427 2.306067 2.439917 3.160529 5.933269 16 17 18 19 20 16 H 0.000000 17 H 1.778330 0.000000 18 H 1.776997 1.766646 0.000000 19 O 3.329705 2.573356 2.628525 0.000000 20 H 4.094478 3.504703 3.474370 0.967203 0.000000 21 O 5.581869 4.901646 6.453596 5.282489 5.497640 22 O 6.301003 5.328773 6.863990 5.320182 5.432102 21 22 21 O 0.000000 22 O 1.324211 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 -2.843171 1.144441 -1.531866 2 6 0 -2.998671 0.792420 -0.504106 3 1 0 -3.134580 1.674093 0.131555 4 1 0 -3.919616 0.202152 -0.479090 5 6 0 -1.811974 -0.059210 -0.028383 6 6 0 -0.504945 0.764948 -0.135657 7 1 0 -0.616908 1.676337 0.467584 8 1 0 -0.408412 1.100496 -1.179309 9 6 0 0.772733 0.018676 0.273410 10 1 0 0.837481 -0.931331 -0.266080 11 1 0 0.759315 -0.210935 1.344566 12 6 0 2.014682 0.846559 -0.030108 13 1 0 2.126267 1.058187 -1.097392 14 1 0 2.041343 1.781000 0.539531 15 6 0 -2.058340 -0.575849 1.391923 16 1 0 -2.083801 0.251864 2.108384 17 1 0 -1.276717 -1.277546 1.693680 18 1 0 -3.015652 -1.103245 1.435293 19 8 0 -1.711499 -1.245057 -0.842473 20 1 0 -1.690541 -0.986884 -1.774347 21 8 0 3.228886 0.153788 0.398705 22 8 0 3.575623 -0.796718 -0.455605 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4937361 0.6316554 0.6187597 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 476.6369607044 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 476.6226712146 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.70D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 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) = -462.044206514 A.U. after 19 cycles NFock= 19 Conv=0.35D-08 -V/T= 2.0066 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.37080 -19.32243 -19.25659 -10.35847 -10.35457 Alpha occ. eigenvalues -- -10.30032 -10.29789 -10.28626 -10.27995 -1.29009 Alpha occ. eigenvalues -- -1.12804 -0.98510 -0.91323 -0.86587 -0.79895 Alpha occ. eigenvalues -- -0.78020 -0.71258 -0.67162 -0.61324 -0.60305 Alpha occ. eigenvalues -- -0.58867 -0.57754 -0.55844 -0.54643 -0.53079 Alpha occ. eigenvalues -- -0.50156 -0.48488 -0.47654 -0.46727 -0.45653 Alpha occ. eigenvalues -- -0.45422 -0.43918 -0.42724 -0.40809 -0.37380 Alpha occ. eigenvalues -- -0.36850 -0.36009 Alpha virt. eigenvalues -- 0.02398 0.03390 0.03517 0.04105 0.05210 Alpha virt. eigenvalues -- 0.05279 0.05604 0.05855 0.06214 0.07429 Alpha virt. eigenvalues -- 0.07879 0.08435 0.08681 0.10023 0.10632 Alpha virt. eigenvalues -- 0.10905 0.11225 0.11772 0.12000 0.12095 Alpha virt. eigenvalues -- 0.12575 0.13148 0.13681 0.13835 0.14142 Alpha virt. eigenvalues -- 0.14586 0.14814 0.15618 0.15751 0.16287 Alpha virt. eigenvalues -- 0.16676 0.17325 0.18194 0.18287 0.19035 Alpha virt. eigenvalues -- 0.19862 0.20287 0.20586 0.21088 0.21251 Alpha virt. eigenvalues -- 0.22003 0.22332 0.22811 0.23219 0.23421 Alpha virt. eigenvalues -- 0.24110 0.24803 0.24849 0.25543 0.25810 Alpha virt. eigenvalues -- 0.25973 0.26507 0.27411 0.27651 0.28544 Alpha virt. eigenvalues -- 0.28719 0.29092 0.29852 0.30491 0.30612 Alpha virt. eigenvalues -- 0.30872 0.31512 0.31956 0.32050 0.33343 Alpha virt. eigenvalues -- 0.33882 0.34240 0.34345 0.34569 0.35258 Alpha virt. eigenvalues -- 0.36009 0.36318 0.36600 0.36623 0.36894 Alpha virt. eigenvalues -- 0.37594 0.37908 0.37952 0.38408 0.39022 Alpha virt. eigenvalues -- 0.39148 0.40340 0.40902 0.41043 0.41538 Alpha virt. eigenvalues -- 0.42047 0.42213 0.42548 0.42739 0.43941 Alpha virt. eigenvalues -- 0.44154 0.44495 0.44662 0.45429 0.45639 Alpha virt. eigenvalues -- 0.46031 0.46693 0.46906 0.47708 0.48305 Alpha virt. eigenvalues -- 0.48947 0.49392 0.49745 0.50539 0.51257 Alpha virt. eigenvalues -- 0.51609 0.51968 0.52088 0.52743 0.53102 Alpha virt. eigenvalues -- 0.53526 0.54158 0.54954 0.55301 0.56134 Alpha virt. eigenvalues -- 0.56275 0.56672 0.56934 0.58643 0.58970 Alpha virt. eigenvalues -- 0.59331 0.59686 0.60170 0.60832 0.61085 Alpha virt. eigenvalues -- 0.61475 0.62091 0.62703 0.62904 0.63903 Alpha virt. eigenvalues -- 0.64344 0.65562 0.66155 0.67650 0.68155 Alpha virt. eigenvalues -- 0.68894 0.69160 0.69723 0.69989 0.71470 Alpha virt. eigenvalues -- 0.71975 0.72687 0.73698 0.74170 0.75023 Alpha virt. eigenvalues -- 0.75166 0.75625 0.76215 0.76615 0.77559 Alpha virt. eigenvalues -- 0.77635 0.77932 0.79293 0.79703 0.80279 Alpha virt. eigenvalues -- 0.80946 0.81319 0.81722 0.82876 0.83017 Alpha virt. eigenvalues -- 0.83490 0.83676 0.84630 0.84994 0.85712 Alpha virt. eigenvalues -- 0.86335 0.86800 0.87632 0.88063 0.88984 Alpha virt. eigenvalues -- 0.89256 0.90178 0.90382 0.90571 0.91475 Alpha virt. eigenvalues -- 0.91736 0.92102 0.93299 0.93987 0.94471 Alpha virt. eigenvalues -- 0.94907 0.95573 0.95774 0.96254 0.97750 Alpha virt. eigenvalues -- 0.97948 0.98688 0.98941 0.99557 1.00039 Alpha virt. eigenvalues -- 1.00280 1.00817 1.01251 1.02286 1.03732 Alpha virt. eigenvalues -- 1.04524 1.04687 1.05388 1.05949 1.06155 Alpha virt. eigenvalues -- 1.06819 1.07521 1.08392 1.08509 1.08898 Alpha virt. eigenvalues -- 1.09314 1.10407 1.10984 1.11957 1.12482 Alpha virt. eigenvalues -- 1.13102 1.13747 1.14276 1.15222 1.15681 Alpha virt. eigenvalues -- 1.16335 1.16832 1.18283 1.18925 1.19027 Alpha virt. eigenvalues -- 1.19396 1.20068 1.21076 1.21530 1.21988 Alpha virt. eigenvalues -- 1.22810 1.23005 1.23560 1.24358 1.25588 Alpha virt. eigenvalues -- 1.26954 1.27810 1.28612 1.29606 1.30048 Alpha virt. eigenvalues -- 1.30871 1.31530 1.32870 1.33042 1.34004 Alpha virt. eigenvalues -- 1.34584 1.35984 1.36578 1.37019 1.38104 Alpha virt. eigenvalues -- 1.39305 1.39551 1.40473 1.40900 1.41231 Alpha virt. eigenvalues -- 1.42430 1.42873 1.43655 1.44384 1.44626 Alpha virt. eigenvalues -- 1.45859 1.46500 1.47856 1.48630 1.49196 Alpha virt. eigenvalues -- 1.49466 1.50510 1.50757 1.51936 1.52918 Alpha virt. eigenvalues -- 1.53722 1.53993 1.54578 1.55033 1.55554 Alpha virt. eigenvalues -- 1.56814 1.57657 1.58105 1.58675 1.58958 Alpha virt. eigenvalues -- 1.59771 1.60349 1.60934 1.61717 1.62031 Alpha virt. eigenvalues -- 1.62890 1.63555 1.64428 1.64886 1.65064 Alpha virt. eigenvalues -- 1.65548 1.66016 1.66665 1.67173 1.67623 Alpha virt. eigenvalues -- 1.68073 1.69004 1.69694 1.70227 1.71272 Alpha virt. eigenvalues -- 1.72514 1.73395 1.74110 1.75105 1.75605 Alpha virt. eigenvalues -- 1.76064 1.76722 1.77688 1.78032 1.78350 Alpha virt. eigenvalues -- 1.79771 1.80120 1.81035 1.82255 1.83352 Alpha virt. eigenvalues -- 1.84031 1.84678 1.85999 1.86915 1.87325 Alpha virt. eigenvalues -- 1.88209 1.88947 1.89415 1.89975 1.91448 Alpha virt. eigenvalues -- 1.91820 1.93027 1.93583 1.94296 1.95145 Alpha virt. eigenvalues -- 1.95326 1.97438 1.99339 1.99826 2.00056 Alpha virt. eigenvalues -- 2.00255 2.01371 2.02619 2.03210 2.04130 Alpha virt. eigenvalues -- 2.04770 2.05628 2.06489 2.07337 2.07578 Alpha virt. eigenvalues -- 2.09121 2.09836 2.10288 2.11470 2.12932 Alpha virt. eigenvalues -- 2.14125 2.14471 2.16322 2.16521 2.17179 Alpha virt. eigenvalues -- 2.17930 2.19192 2.19665 2.20332 2.21267 Alpha virt. eigenvalues -- 2.22592 2.23543 2.24295 2.24844 2.26084 Alpha virt. eigenvalues -- 2.26422 2.29233 2.29767 2.30885 2.31747 Alpha virt. eigenvalues -- 2.33303 2.34569 2.36011 2.37331 2.38285 Alpha virt. eigenvalues -- 2.39765 2.40153 2.42125 2.42450 2.42968 Alpha virt. eigenvalues -- 2.46006 2.46977 2.48178 2.49813 2.50738 Alpha virt. eigenvalues -- 2.52281 2.54320 2.56178 2.58321 2.60082 Alpha virt. eigenvalues -- 2.61944 2.63487 2.64759 2.65457 2.68518 Alpha virt. eigenvalues -- 2.71061 2.72214 2.73149 2.76465 2.77839 Alpha virt. eigenvalues -- 2.78037 2.80131 2.82513 2.85526 2.86798 Alpha virt. eigenvalues -- 2.88580 2.92522 2.93364 2.94305 2.96765 Alpha virt. eigenvalues -- 2.97440 2.99032 3.00580 3.03090 3.06104 Alpha virt. eigenvalues -- 3.07308 3.09269 3.09799 3.13682 3.15117 Alpha virt. eigenvalues -- 3.18729 3.22124 3.23645 3.26104 3.27387 Alpha virt. eigenvalues -- 3.28355 3.29404 3.32030 3.32375 3.33915 Alpha virt. eigenvalues -- 3.34652 3.35832 3.36708 3.38269 3.40006 Alpha virt. eigenvalues -- 3.41630 3.42391 3.44742 3.45922 3.47513 Alpha virt. eigenvalues -- 3.49269 3.49668 3.50353 3.51459 3.51954 Alpha virt. eigenvalues -- 3.52375 3.55058 3.55913 3.56655 3.57375 Alpha virt. eigenvalues -- 3.57667 3.59172 3.60330 3.61612 3.62851 Alpha virt. eigenvalues -- 3.63858 3.64732 3.65743 3.66458 3.67959 Alpha virt. eigenvalues -- 3.68079 3.69556 3.71038 3.72449 3.73108 Alpha virt. eigenvalues -- 3.73921 3.74559 3.75458 3.75998 3.77887 Alpha virt. eigenvalues -- 3.78649 3.79258 3.80795 3.82208 3.82937 Alpha virt. eigenvalues -- 3.84162 3.85396 3.87107 3.87731 3.88801 Alpha virt. eigenvalues -- 3.90281 3.91093 3.92845 3.93960 3.94855 Alpha virt. eigenvalues -- 3.95686 3.96939 3.97806 3.98600 4.00164 Alpha virt. eigenvalues -- 4.01431 4.03343 4.04537 4.05124 4.06446 Alpha virt. eigenvalues -- 4.07762 4.09219 4.09995 4.11460 4.12225 Alpha virt. eigenvalues -- 4.13494 4.14073 4.15029 4.17136 4.17390 Alpha virt. eigenvalues -- 4.19278 4.20958 4.21440 4.24332 4.25073 Alpha virt. eigenvalues -- 4.26402 4.28313 4.29385 4.31318 4.32994 Alpha virt. eigenvalues -- 4.33712 4.35089 4.35960 4.36730 4.37409 Alpha virt. eigenvalues -- 4.40032 4.41330 4.41966 4.44234 4.45285 Alpha virt. eigenvalues -- 4.47786 4.48484 4.49548 4.49769 4.51983 Alpha virt. eigenvalues -- 4.52882 4.54345 4.55776 4.56078 4.57419 Alpha virt. eigenvalues -- 4.59401 4.60052 4.60949 4.62989 4.63833 Alpha virt. eigenvalues -- 4.65477 4.66363 4.67803 4.68149 4.70825 Alpha virt. eigenvalues -- 4.71334 4.74709 4.75025 4.75732 4.77831 Alpha virt. eigenvalues -- 4.80193 4.82375 4.84291 4.85866 4.86547 Alpha virt. eigenvalues -- 4.87209 4.88073 4.91264 4.91821 4.93179 Alpha virt. eigenvalues -- 4.93948 4.95061 4.97239 5.00743 5.01860 Alpha virt. eigenvalues -- 5.02777 5.03600 5.05453 5.06132 5.07674 Alpha virt. eigenvalues -- 5.08915 5.09036 5.10319 5.13194 5.14424 Alpha virt. eigenvalues -- 5.15145 5.15967 5.17392 5.18091 5.20316 Alpha virt. eigenvalues -- 5.23329 5.23417 5.24630 5.26731 5.27785 Alpha virt. eigenvalues -- 5.28973 5.30972 5.32996 5.34132 5.36019 Alpha virt. eigenvalues -- 5.36719 5.38787 5.40817 5.43076 5.45379 Alpha virt. eigenvalues -- 5.46348 5.47011 5.47997 5.49416 5.52981 Alpha virt. eigenvalues -- 5.54570 5.56354 5.58421 5.59112 5.61066 Alpha virt. eigenvalues -- 5.62766 5.65055 5.69335 5.72816 5.73993 Alpha virt. eigenvalues -- 5.79415 5.82706 5.85000 5.86239 5.87203 Alpha virt. eigenvalues -- 5.87742 5.89730 5.91911 5.92131 5.96245 Alpha virt. eigenvalues -- 5.97044 5.98957 6.02927 6.04119 6.06183 Alpha virt. eigenvalues -- 6.09389 6.12012 6.16286 6.19314 6.20109 Alpha virt. eigenvalues -- 6.24817 6.31931 6.37396 6.42649 6.44621 Alpha virt. eigenvalues -- 6.47218 6.47885 6.55611 6.57634 6.58709 Alpha virt. eigenvalues -- 6.59396 6.62405 6.63200 6.66319 6.67722 Alpha virt. eigenvalues -- 6.69896 6.72098 6.73876 6.75703 6.77733 Alpha virt. eigenvalues -- 6.81680 6.86236 6.89985 6.93781 7.03088 Alpha virt. eigenvalues -- 7.04087 7.06430 7.12709 7.16015 7.18200 Alpha virt. eigenvalues -- 7.20524 7.23430 7.30100 7.36432 7.41398 Alpha virt. eigenvalues -- 7.52788 7.65418 7.73939 7.86653 7.93908 Alpha virt. eigenvalues -- 8.21814 8.28510 13.03420 14.48104 16.51438 Alpha virt. eigenvalues -- 17.09950 17.44958 17.53113 17.88797 18.25879 Alpha virt. eigenvalues -- 19.15021 Beta occ. eigenvalues -- -19.36212 -19.30538 -19.25660 -10.35846 -10.35490 Beta occ. eigenvalues -- -10.30033 -10.29762 -10.28626 -10.27995 -1.26159 Beta occ. eigenvalues -- -1.12803 -0.95537 -0.90920 -0.86002 -0.79894 Beta occ. eigenvalues -- -0.77354 -0.70777 -0.67135 -0.60056 -0.59853 Beta occ. eigenvalues -- -0.57409 -0.55870 -0.55559 -0.53281 -0.52198 Beta occ. eigenvalues -- -0.48962 -0.48149 -0.47415 -0.45617 -0.45402 Beta occ. eigenvalues -- -0.44936 -0.42834 -0.42603 -0.40778 -0.36756 Beta occ. eigenvalues -- -0.34916 Beta virt. eigenvalues -- -0.03278 0.02414 0.03389 0.03544 0.04120 Beta virt. eigenvalues -- 0.05245 0.05296 0.05603 0.05890 0.06265 Beta virt. eigenvalues -- 0.07442 0.07935 0.08547 0.08714 0.10046 Beta virt. eigenvalues -- 0.10640 0.10925 0.11244 0.11781 0.12059 Beta virt. eigenvalues -- 0.12116 0.12628 0.13274 0.13762 0.13903 Beta virt. eigenvalues -- 0.14180 0.14626 0.14894 0.15693 0.15788 Beta virt. eigenvalues -- 0.16296 0.16756 0.17475 0.18210 0.18364 Beta virt. eigenvalues -- 0.19130 0.19990 0.20348 0.20593 0.21206 Beta virt. eigenvalues -- 0.21405 0.22107 0.22419 0.22983 0.23245 Beta virt. eigenvalues -- 0.23519 0.24383 0.24843 0.24883 0.25666 Beta virt. eigenvalues -- 0.25926 0.26294 0.26701 0.27668 0.27754 Beta virt. eigenvalues -- 0.28553 0.28735 0.29126 0.29915 0.30497 Beta virt. eigenvalues -- 0.30644 0.30881 0.31659 0.31974 0.32137 Beta virt. eigenvalues -- 0.33381 0.33904 0.34266 0.34381 0.34593 Beta virt. eigenvalues -- 0.35299 0.36034 0.36326 0.36632 0.36652 Beta virt. eigenvalues -- 0.36908 0.37634 0.37948 0.37968 0.38420 Beta virt. eigenvalues -- 0.39037 0.39172 0.40365 0.40940 0.41054 Beta virt. eigenvalues -- 0.41568 0.42066 0.42238 0.42543 0.42770 Beta virt. eigenvalues -- 0.43986 0.44188 0.44546 0.44708 0.45469 Beta virt. eigenvalues -- 0.45678 0.46066 0.46712 0.46925 0.47719 Beta virt. eigenvalues -- 0.48316 0.48967 0.49405 0.49776 0.50569 Beta virt. eigenvalues -- 0.51252 0.51632 0.51988 0.52108 0.52770 Beta virt. eigenvalues -- 0.53141 0.53557 0.54175 0.54969 0.55307 Beta virt. eigenvalues -- 0.56155 0.56333 0.56687 0.56958 0.58714 Beta virt. eigenvalues -- 0.59014 0.59375 0.59696 0.60203 0.60845 Beta virt. eigenvalues -- 0.61102 0.61555 0.62129 0.62709 0.62957 Beta virt. eigenvalues -- 0.63949 0.64366 0.65606 0.66192 0.67714 Beta virt. eigenvalues -- 0.68199 0.68952 0.69297 0.69757 0.70023 Beta virt. eigenvalues -- 0.71509 0.72028 0.72745 0.73728 0.74183 Beta virt. eigenvalues -- 0.75190 0.75283 0.75663 0.76287 0.76733 Beta virt. eigenvalues -- 0.77703 0.77840 0.77966 0.79365 0.79762 Beta virt. eigenvalues -- 0.80361 0.81039 0.81528 0.81804 0.82898 Beta virt. eigenvalues -- 0.83065 0.83612 0.83805 0.84739 0.85239 Beta virt. eigenvalues -- 0.85749 0.86539 0.86836 0.87694 0.88201 Beta virt. eigenvalues -- 0.89035 0.89306 0.90295 0.90422 0.90635 Beta virt. eigenvalues -- 0.91563 0.91812 0.92330 0.93408 0.94109 Beta virt. eigenvalues -- 0.94538 0.94929 0.95619 0.95839 0.96292 Beta virt. eigenvalues -- 0.97789 0.97992 0.98774 0.99098 0.99615 Beta virt. eigenvalues -- 1.00113 1.00411 1.00856 1.01262 1.02347 Beta virt. eigenvalues -- 1.03783 1.04641 1.04768 1.05443 1.06008 Beta virt. eigenvalues -- 1.06253 1.06885 1.07573 1.08410 1.08576 Beta virt. eigenvalues -- 1.08989 1.09554 1.10430 1.11057 1.12016 Beta virt. eigenvalues -- 1.12538 1.13141 1.13762 1.14321 1.15248 Beta virt. eigenvalues -- 1.15737 1.16424 1.16864 1.18331 1.18988 Beta virt. eigenvalues -- 1.19108 1.19404 1.20092 1.21153 1.21583 Beta virt. eigenvalues -- 1.21999 1.22853 1.23099 1.23657 1.24462 Beta virt. eigenvalues -- 1.25595 1.26978 1.27866 1.28630 1.29638 Beta virt. eigenvalues -- 1.30059 1.31099 1.31565 1.32981 1.33115 Beta virt. eigenvalues -- 1.34051 1.34608 1.36064 1.36628 1.37057 Beta virt. eigenvalues -- 1.38138 1.39420 1.39646 1.40591 1.40971 Beta virt. eigenvalues -- 1.41238 1.42477 1.42931 1.43710 1.44458 Beta virt. eigenvalues -- 1.44677 1.45913 1.46534 1.47968 1.48690 Beta virt. eigenvalues -- 1.49226 1.49688 1.50546 1.50789 1.52010 Beta virt. eigenvalues -- 1.53065 1.53766 1.54015 1.54630 1.55061 Beta virt. eigenvalues -- 1.55614 1.56859 1.57693 1.58227 1.58708 Beta virt. eigenvalues -- 1.59006 1.59837 1.60405 1.60991 1.61744 Beta virt. eigenvalues -- 1.62078 1.62915 1.63621 1.64450 1.64903 Beta virt. eigenvalues -- 1.65111 1.65592 1.66051 1.66690 1.67208 Beta virt. eigenvalues -- 1.67686 1.68175 1.69055 1.69715 1.70327 Beta virt. eigenvalues -- 1.71362 1.72549 1.73440 1.74152 1.75129 Beta virt. eigenvalues -- 1.75638 1.76135 1.76789 1.77727 1.78085 Beta virt. eigenvalues -- 1.78439 1.79823 1.80171 1.81076 1.82450 Beta virt. eigenvalues -- 1.83410 1.84069 1.84815 1.86054 1.86957 Beta virt. eigenvalues -- 1.87442 1.88269 1.89096 1.89451 1.90070 Beta virt. eigenvalues -- 1.91586 1.92097 1.93065 1.93668 1.94408 Beta virt. eigenvalues -- 1.95209 1.95440 1.97637 1.99394 1.99945 Beta virt. eigenvalues -- 2.00235 2.00558 2.01490 2.02707 2.03380 Beta virt. eigenvalues -- 2.04290 2.05200 2.05778 2.06966 2.07554 Beta virt. eigenvalues -- 2.08012 2.09405 2.10036 2.11089 2.11911 Beta virt. eigenvalues -- 2.13078 2.14284 2.15185 2.16550 2.16828 Beta virt. eigenvalues -- 2.17375 2.18568 2.19362 2.19723 2.20553 Beta virt. eigenvalues -- 2.21525 2.23047 2.23818 2.24695 2.25172 Beta virt. eigenvalues -- 2.26245 2.26769 2.29777 2.29922 2.31043 Beta virt. eigenvalues -- 2.32158 2.33587 2.34937 2.36357 2.37665 Beta virt. eigenvalues -- 2.38511 2.39987 2.40321 2.42382 2.42595 Beta virt. eigenvalues -- 2.43062 2.46132 2.47091 2.48303 2.50126 Beta virt. eigenvalues -- 2.51309 2.52375 2.54566 2.56382 2.58453 Beta virt. eigenvalues -- 2.60367 2.62056 2.63722 2.64886 2.65607 Beta virt. eigenvalues -- 2.68616 2.71261 2.72568 2.73471 2.76656 Beta virt. eigenvalues -- 2.77965 2.78376 2.80344 2.82756 2.85746 Beta virt. eigenvalues -- 2.86876 2.88787 2.92886 2.94031 2.94546 Beta virt. eigenvalues -- 2.96855 2.97747 2.99541 3.00773 3.03164 Beta virt. eigenvalues -- 3.06269 3.07419 3.09316 3.09951 3.13861 Beta virt. eigenvalues -- 3.15642 3.18988 3.22690 3.23681 3.26546 Beta virt. eigenvalues -- 3.27746 3.28447 3.29844 3.32210 3.32437 Beta virt. eigenvalues -- 3.34265 3.34748 3.35879 3.36815 3.38305 Beta virt. eigenvalues -- 3.40048 3.41820 3.42405 3.44841 3.46071 Beta virt. eigenvalues -- 3.47554 3.49294 3.49724 3.50469 3.51510 Beta virt. eigenvalues -- 3.52028 3.52397 3.55091 3.55949 3.56677 Beta virt. eigenvalues -- 3.57455 3.57700 3.59192 3.60363 3.61631 Beta virt. eigenvalues -- 3.62876 3.63929 3.64757 3.65752 3.66500 Beta virt. eigenvalues -- 3.67985 3.68105 3.69581 3.71069 3.72470 Beta virt. eigenvalues -- 3.73205 3.73959 3.74581 3.75495 3.76059 Beta virt. eigenvalues -- 3.77923 3.78689 3.79272 3.80840 3.82224 Beta virt. eigenvalues -- 3.83049 3.84191 3.85459 3.87150 3.87764 Beta virt. eigenvalues -- 3.88825 3.90352 3.91131 3.92889 3.94005 Beta virt. eigenvalues -- 3.94914 3.95738 3.96995 3.97846 3.98635 Beta virt. eigenvalues -- 4.00282 4.01523 4.03396 4.04637 4.05276 Beta virt. eigenvalues -- 4.06479 4.07802 4.09359 4.10021 4.11512 Beta virt. eigenvalues -- 4.12330 4.13663 4.14158 4.15058 4.17222 Beta virt. eigenvalues -- 4.17471 4.19361 4.21181 4.21572 4.24431 Beta virt. eigenvalues -- 4.25822 4.26593 4.28666 4.29454 4.31477 Beta virt. eigenvalues -- 4.33391 4.35108 4.35800 4.36133 4.37186 Beta virt. eigenvalues -- 4.38016 4.40143 4.41544 4.42086 4.44319 Beta virt. eigenvalues -- 4.45360 4.47969 4.48793 4.49688 4.50190 Beta virt. eigenvalues -- 4.52107 4.52946 4.54481 4.56042 4.56134 Beta virt. eigenvalues -- 4.57569 4.59601 4.60136 4.61158 4.63106 Beta virt. eigenvalues -- 4.63949 4.65672 4.66518 4.67898 4.68949 Beta virt. eigenvalues -- 4.70867 4.71761 4.74744 4.75128 4.75856 Beta virt. eigenvalues -- 4.78070 4.80259 4.82412 4.84434 4.85891 Beta virt. eigenvalues -- 4.86626 4.87297 4.88094 4.91319 4.91902 Beta virt. eigenvalues -- 4.93212 4.94024 4.95095 4.97329 5.00765 Beta virt. eigenvalues -- 5.01954 5.02842 5.03659 5.05504 5.06181 Beta virt. eigenvalues -- 5.07795 5.08943 5.09077 5.10384 5.13221 Beta virt. eigenvalues -- 5.14461 5.15229 5.16005 5.17426 5.18102 Beta virt. eigenvalues -- 5.20351 5.23370 5.23527 5.24652 5.26747 Beta virt. eigenvalues -- 5.27801 5.28998 5.31017 5.33020 5.34163 Beta virt. eigenvalues -- 5.36047 5.36735 5.38812 5.40848 5.43147 Beta virt. eigenvalues -- 5.45409 5.46400 5.47122 5.48047 5.49440 Beta virt. eigenvalues -- 5.53062 5.54729 5.56431 5.58467 5.59149 Beta virt. eigenvalues -- 5.61106 5.63040 5.65119 5.69572 5.72988 Beta virt. eigenvalues -- 5.74037 5.79464 5.82954 5.85433 5.86480 Beta virt. eigenvalues -- 5.87685 5.88707 5.90552 5.92252 5.92283 Beta virt. eigenvalues -- 5.96577 5.97172 5.98971 6.02950 6.04925 Beta virt. eigenvalues -- 6.06282 6.09750 6.12234 6.17866 6.22070 Beta virt. eigenvalues -- 6.23185 6.28139 6.32400 6.37719 6.44826 Beta virt. eigenvalues -- 6.46445 6.47797 6.48957 6.56946 6.58345 Beta virt. eigenvalues -- 6.58808 6.60460 6.62537 6.64185 6.67141 Beta virt. eigenvalues -- 6.68726 6.70006 6.72312 6.77749 6.80077 Beta virt. eigenvalues -- 6.80908 6.82076 6.87753 6.93768 6.96633 Beta virt. eigenvalues -- 7.03104 7.04105 7.10674 7.14589 7.16038 Beta virt. eigenvalues -- 7.19320 7.23427 7.23460 7.31531 7.36488 Beta virt. eigenvalues -- 7.44470 7.52797 7.65433 7.74936 7.87925 Beta virt. eigenvalues -- 7.93914 8.22804 8.28526 13.06414 14.49511 Beta virt. eigenvalues -- 16.51439 17.09949 17.44962 17.53118 17.88808 Beta virt. eigenvalues -- 18.25884 19.15024 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.353200 0.444015 0.021647 -0.000659 -0.052249 -0.014059 2 C 0.444015 6.818786 0.444187 0.428532 -0.274974 0.009229 3 H 0.021647 0.444187 0.356226 -0.005651 -0.037233 -0.021726 4 H -0.000659 0.428532 -0.005651 0.385662 0.003268 -0.004899 5 C -0.052249 -0.274974 -0.037233 0.003268 5.775685 -0.166272 6 C -0.014059 0.009229 -0.021726 -0.004899 -0.166272 6.194482 7 H -0.004263 -0.019712 -0.017702 0.000505 -0.027205 0.361249 8 H -0.023327 -0.109633 -0.003698 -0.006874 -0.107567 0.429303 9 C 0.004321 -0.002951 0.004197 0.001539 0.088040 0.003877 10 H 0.001555 0.004917 0.000648 -0.000187 -0.023652 0.032807 11 H 0.000226 0.000128 0.001731 -0.000591 0.015555 -0.046610 12 C -0.000513 -0.016745 -0.000275 0.000256 -0.061763 -0.022073 13 H 0.000095 0.000926 0.000088 0.000113 0.002829 -0.002174 14 H -0.000158 -0.001156 0.000221 -0.000144 -0.004970 -0.007796 15 C -0.001165 -0.126198 -0.007531 -0.035579 -0.613053 -0.085441 16 H -0.003105 -0.034926 -0.002588 -0.000059 -0.065027 -0.014465 17 H 0.000700 0.008409 0.002046 -0.002418 -0.076781 -0.058173 18 H -0.000677 -0.026668 -0.004794 -0.013084 -0.079761 0.019135 19 O 0.003773 -0.003604 -0.004655 -0.014621 -0.576667 0.138332 20 H 0.006246 0.007771 -0.002825 0.009975 0.030945 0.004017 21 O 0.000041 0.000568 -0.000021 0.000046 -0.005066 0.000443 22 O -0.000068 0.000496 0.000053 0.000043 0.003695 -0.016235 7 8 9 10 11 12 1 H -0.004263 -0.023327 0.004321 0.001555 0.000226 -0.000513 2 C -0.019712 -0.109633 -0.002951 0.004917 0.000128 -0.016745 3 H -0.017702 -0.003698 0.004197 0.000648 0.001731 -0.000275 4 H 0.000505 -0.006874 0.001539 -0.000187 -0.000591 0.000256 5 C -0.027205 -0.107567 0.088040 -0.023652 0.015555 -0.061763 6 C 0.361249 0.429303 0.003877 0.032807 -0.046610 -0.022073 7 H 0.665688 -0.096831 -0.054863 -0.004764 -0.087865 -0.029285 8 H -0.096831 0.664017 -0.162810 -0.004690 0.052262 -0.026951 9 C -0.054863 -0.162810 5.930713 0.359574 0.267962 -0.156535 10 H -0.004764 -0.004690 0.359574 0.488197 -0.015949 -0.056170 11 H -0.087865 0.052262 0.267962 -0.015949 0.791646 -0.066818 12 C -0.029285 -0.026951 -0.156535 -0.056170 -0.066818 6.117770 13 H -0.002339 -0.006660 -0.004385 -0.034503 0.006063 0.378818 14 H -0.023181 0.007028 0.002812 0.018960 -0.003833 0.327412 15 C 0.018631 0.027095 -0.031005 -0.013746 -0.051470 0.007555 16 H -0.003030 0.007246 0.002570 -0.001552 -0.001504 0.004895 17 H 0.000569 -0.005291 0.004698 -0.008248 -0.028563 0.003505 18 H 0.007098 0.002461 -0.000307 -0.000387 0.001132 -0.002614 19 O -0.001944 0.033939 -0.019920 -0.006698 0.022970 0.009882 20 H -0.000077 -0.009778 0.011566 0.000940 -0.002308 0.004242 21 O 0.004584 -0.001014 0.066361 -0.001869 -0.033758 -0.064664 22 O -0.001308 -0.000182 0.020299 -0.013851 -0.027315 -0.045345 13 14 15 16 17 18 1 H 0.000095 -0.000158 -0.001165 -0.003105 0.000700 -0.000677 2 C 0.000926 -0.001156 -0.126198 -0.034926 0.008409 -0.026668 3 H 0.000088 0.000221 -0.007531 -0.002588 0.002046 -0.004794 4 H 0.000113 -0.000144 -0.035579 -0.000059 -0.002418 -0.013084 5 C 0.002829 -0.004970 -0.613053 -0.065027 -0.076781 -0.079761 6 C -0.002174 -0.007796 -0.085441 -0.014465 -0.058173 0.019135 7 H -0.002339 -0.023181 0.018631 -0.003030 0.000569 0.007098 8 H -0.006660 0.007028 0.027095 0.007246 -0.005291 0.002461 9 C -0.004385 0.002812 -0.031005 0.002570 0.004698 -0.000307 10 H -0.034503 0.018960 -0.013746 -0.001552 -0.008248 -0.000387 11 H 0.006063 -0.003833 -0.051470 -0.001504 -0.028563 0.001132 12 C 0.378818 0.327412 0.007555 0.004895 0.003505 -0.002614 13 H 0.445153 -0.051639 0.000162 -0.000043 -0.000450 0.000053 14 H -0.051639 0.438662 0.002349 0.000726 -0.000738 -0.000130 15 C 0.000162 0.002349 6.876584 0.434213 0.423481 0.487612 16 H -0.000043 0.000726 0.434213 0.365164 0.004872 0.000796 17 H -0.000450 -0.000738 0.423481 0.004872 0.454043 -0.034417 18 H 0.000053 -0.000130 0.487612 0.000796 -0.034417 0.425042 19 O 0.000572 0.001130 0.046620 0.003845 0.036204 -0.005058 20 H 0.000167 0.000099 -0.021664 0.000501 -0.005989 0.001615 21 O -0.073761 0.061439 0.000901 -0.000019 0.001316 -0.000079 22 O 0.025091 -0.001665 0.000842 0.000111 0.000605 0.000041 19 20 21 22 1 H 0.003773 0.006246 0.000041 -0.000068 2 C -0.003604 0.007771 0.000568 0.000496 3 H -0.004655 -0.002825 -0.000021 0.000053 4 H -0.014621 0.009975 0.000046 0.000043 5 C -0.576667 0.030945 -0.005066 0.003695 6 C 0.138332 0.004017 0.000443 -0.016235 7 H -0.001944 -0.000077 0.004584 -0.001308 8 H 0.033939 -0.009778 -0.001014 -0.000182 9 C -0.019920 0.011566 0.066361 0.020299 10 H -0.006698 0.000940 -0.001869 -0.013851 11 H 0.022970 -0.002308 -0.033758 -0.027315 12 C 0.009882 0.004242 -0.064664 -0.045345 13 H 0.000572 0.000167 -0.073761 0.025091 14 H 0.001130 0.000099 0.061439 -0.001665 15 C 0.046620 -0.021664 0.000901 0.000842 16 H 0.003845 0.000501 -0.000019 0.000111 17 H 0.036204 -0.005989 0.001316 0.000605 18 H -0.005058 0.001615 -0.000079 0.000041 19 O 9.092185 0.114925 -0.001153 -0.001058 20 H 0.114925 0.712896 0.000007 0.000306 21 O -0.001153 0.000007 8.495629 -0.227993 22 O -0.001058 0.000306 -0.227993 8.613152 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000139 -0.000141 0.000033 0.000257 -0.000015 -0.000116 2 C -0.000141 0.001524 0.000583 -0.000689 -0.000864 -0.006586 3 H 0.000033 0.000583 0.000127 0.000045 -0.001014 0.000438 4 H 0.000257 -0.000689 0.000045 0.000666 0.000541 0.000004 5 C -0.000015 -0.000864 -0.001014 0.000541 0.003656 -0.004785 6 C -0.000116 -0.006586 0.000438 0.000004 -0.004785 0.018545 7 H -0.000101 0.008275 0.000876 -0.000892 -0.005202 0.013941 8 H -0.000182 -0.008923 -0.000854 0.000740 0.009901 -0.021708 9 C 0.000157 0.004622 -0.000308 0.000038 0.006376 0.012192 10 H -0.000067 -0.001131 -0.000028 0.000042 -0.000277 -0.000867 11 H -0.000247 -0.003593 -0.000270 0.000005 -0.003518 -0.025229 12 C 0.000123 -0.000279 0.000048 -0.000040 0.002197 0.004119 13 H 0.000055 0.000461 0.000010 0.000004 0.000231 -0.000370 14 H -0.000054 -0.000324 -0.000032 -0.000003 -0.000631 -0.002842 15 C 0.000022 0.005033 0.000360 -0.000522 -0.006661 0.009198 16 H 0.000023 -0.000318 -0.000070 0.000170 0.002492 0.000269 17 H 0.000121 0.002630 0.000095 -0.000020 0.000366 0.004720 18 H -0.000105 0.000054 0.000023 -0.000628 -0.004253 -0.001424 19 O 0.000106 -0.001852 -0.000163 0.000383 0.002447 -0.000688 20 H -0.000053 0.001527 0.000078 -0.000192 -0.001337 0.002016 21 O 0.000000 -0.000123 0.000009 -0.000014 -0.000311 -0.000833 22 O 0.000028 0.000205 0.000002 0.000006 0.000580 0.000393 7 8 9 10 11 12 1 H -0.000101 -0.000182 0.000157 -0.000067 -0.000247 0.000123 2 C 0.008275 -0.008923 0.004622 -0.001131 -0.003593 -0.000279 3 H 0.000876 -0.000854 -0.000308 -0.000028 -0.000270 0.000048 4 H -0.000892 0.000740 0.000038 0.000042 0.000005 -0.000040 5 C -0.005202 0.009901 0.006376 -0.000277 -0.003518 0.002197 6 C 0.013941 -0.021708 0.012192 -0.000867 -0.025229 0.004119 7 H 0.059824 -0.035935 -0.008691 -0.002558 -0.021865 -0.010457 8 H -0.035935 0.046598 -0.014645 0.004751 0.014276 0.013417 9 C -0.008691 -0.014645 0.097957 -0.007718 -0.072460 0.014112 10 H -0.002558 0.004751 -0.007718 0.005926 0.001990 0.001050 11 H -0.021865 0.014276 -0.072460 0.001990 0.097109 0.017851 12 C -0.010457 0.013417 0.014112 0.001050 0.017851 -0.078230 13 H 0.003811 -0.004936 0.003271 0.000053 -0.008938 0.009160 14 H -0.002766 0.001492 -0.007358 0.000127 0.002432 0.017780 15 C 0.004689 -0.003839 -0.005926 -0.002149 -0.005854 -0.001104 16 H -0.002933 0.000981 0.001544 0.000241 0.001576 0.000094 17 H -0.000542 -0.000471 -0.002459 -0.000490 -0.002300 -0.001369 18 H 0.001934 -0.000891 -0.000517 -0.000323 -0.000689 -0.000024 19 O -0.003492 0.004215 -0.002378 0.000837 0.002782 0.000563 20 H 0.000968 -0.002187 0.000445 -0.000377 -0.000515 -0.000460 21 O -0.000750 0.000038 -0.016201 -0.003469 0.032008 -0.018252 22 O 0.000377 -0.000126 0.005999 0.006557 -0.015547 0.015279 13 14 15 16 17 18 1 H 0.000055 -0.000054 0.000022 0.000023 0.000121 -0.000105 2 C 0.000461 -0.000324 0.005033 -0.000318 0.002630 0.000054 3 H 0.000010 -0.000032 0.000360 -0.000070 0.000095 0.000023 4 H 0.000004 -0.000003 -0.000522 0.000170 -0.000020 -0.000628 5 C 0.000231 -0.000631 -0.006661 0.002492 0.000366 -0.004253 6 C -0.000370 -0.002842 0.009198 0.000269 0.004720 -0.001424 7 H 0.003811 -0.002766 0.004689 -0.002933 -0.000542 0.001934 8 H -0.004936 0.001492 -0.003839 0.000981 -0.000471 -0.000891 9 C 0.003271 -0.007358 -0.005926 0.001544 -0.002459 -0.000517 10 H 0.000053 0.000127 -0.002149 0.000241 -0.000490 -0.000323 11 H -0.008938 0.002432 -0.005854 0.001576 -0.002300 -0.000689 12 C 0.009160 0.017780 -0.001104 0.000094 -0.001369 -0.000024 13 H -0.001667 -0.000019 0.000187 -0.000033 0.000107 0.000019 14 H -0.000019 -0.001087 -0.000129 0.000041 0.000085 -0.000009 15 C 0.000187 -0.000129 0.008023 -0.003786 0.000518 0.003940 16 H -0.000033 0.000041 -0.003786 0.002264 -0.000709 -0.002206 17 H 0.000107 0.000085 0.000518 -0.000709 0.000826 0.000048 18 H 0.000019 -0.000009 0.003940 -0.002206 0.000048 0.005782 19 O -0.000312 0.000073 -0.002493 0.000538 -0.000751 -0.001002 20 H 0.000130 0.000000 0.000348 -0.000094 -0.000045 0.000238 21 O 0.003855 -0.004660 -0.000008 0.000006 -0.000454 0.000027 22 O -0.009280 0.002259 0.000093 -0.000005 0.000157 -0.000002 19 20 21 22 1 H 0.000106 -0.000053 0.000000 0.000028 2 C -0.001852 0.001527 -0.000123 0.000205 3 H -0.000163 0.000078 0.000009 0.000002 4 H 0.000383 -0.000192 -0.000014 0.000006 5 C 0.002447 -0.001337 -0.000311 0.000580 6 C -0.000688 0.002016 -0.000833 0.000393 7 H -0.003492 0.000968 -0.000750 0.000377 8 H 0.004215 -0.002187 0.000038 -0.000126 9 C -0.002378 0.000445 -0.016201 0.005999 10 H 0.000837 -0.000377 -0.003469 0.006557 11 H 0.002782 -0.000515 0.032008 -0.015547 12 C 0.000563 -0.000460 -0.018252 0.015279 13 H -0.000312 0.000130 0.003855 -0.009280 14 H 0.000073 0.000000 -0.004660 0.002259 15 C -0.002493 0.000348 -0.000008 0.000093 16 H 0.000538 -0.000094 0.000006 -0.000005 17 H -0.000751 -0.000045 -0.000454 0.000157 18 H -0.001002 0.000238 0.000027 -0.000002 19 O 0.002089 -0.000979 0.000221 -0.000151 20 H -0.000979 0.000452 -0.000060 -0.000014 21 O 0.000221 -0.000060 0.438067 -0.146430 22 O -0.000151 -0.000014 -0.146430 0.851558 Mulliken charges and spin densities: 1 2 1 H 0.264427 -0.000016 2 C -1.551395 0.000094 3 H 0.277655 -0.000012 4 H 0.254829 -0.000100 5 C 2.252223 -0.000079 6 C -0.732952 0.000386 7 H 0.316047 -0.001491 8 H 0.341956 0.001714 9 C -0.335754 0.008053 10 H 0.278669 0.002120 11 H 0.206909 0.009004 12 C -0.304583 -0.014422 13 H 0.315825 -0.004202 14 H 0.234572 0.004375 15 C -1.339192 -0.000059 16 H 0.301380 0.000087 17 H 0.280623 0.000066 18 H 0.222992 -0.000008 19 O -0.869001 -0.000005 20 H 0.136422 -0.000108 21 O -0.221938 0.282665 22 O -0.329714 0.711937 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.754484 -0.000033 5 C 2.252223 -0.000079 6 C -0.074950 0.000609 9 C 0.149825 0.019177 12 C 0.245814 -0.014249 15 C -0.534197 0.000086 19 O -0.732579 -0.000113 21 O -0.221938 0.282665 22 O -0.329714 0.711937 Electronic spatial extent (au): = 1883.5746 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.7803 Y= 3.0374 Z= -0.2805 Tot= 4.1273 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.7885 YY= -58.1645 ZZ= -52.4054 XY= 2.1740 XZ= 0.5873 YZ= -0.6280 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.3357 YY= 1.2883 ZZ= 7.0474 XY= 2.1740 XZ= 0.5873 YZ= -0.6280 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -36.8410 YYY= 0.8137 ZZZ= -12.7039 XYY= 11.8838 XXY= 16.1614 XXZ= -1.6186 XZZ= 0.4206 YZZ= -3.3435 YYZ= 2.2559 XYZ= -1.2330 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2028.8668 YYYY= -283.8770 ZZZZ= -232.8376 XXXY= 49.8878 XXXZ= -0.9758 YYYX= -3.7144 YYYZ= 7.7448 ZZZX= 20.3884 ZZZY= 13.4250 XXYY= -364.3580 XXZZ= -344.3378 YYZZ= -83.1030 XXYZ= -5.0006 YYXZ= -1.8153 ZZXY= 5.3802 N-N= 4.766226712146D+02 E-N=-2.033126108307D+03 KE= 4.590214069329D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.00005 0.00002 0.00002 2 C(13) 0.00006 0.06392 0.02281 0.02132 3 H(1) 0.00000 -0.01041 -0.00371 -0.00347 4 H(1) 0.00002 0.10758 0.03839 0.03589 5 C(13) 0.00045 0.50056 0.17861 0.16697 6 C(13) -0.00071 -0.80233 -0.28629 -0.26763 7 H(1) 0.00007 0.32840 0.11718 0.10954 8 H(1) 0.00000 -0.01952 -0.00697 -0.00651 9 C(13) 0.00628 7.05589 2.51772 2.35359 10 H(1) -0.00010 -0.46022 -0.16422 -0.15351 11 H(1) -0.00016 -0.71068 -0.25359 -0.23706 12 C(13) -0.01060 -11.91238 -4.25063 -3.97354 13 H(1) 0.00252 11.27718 4.02398 3.76166 14 H(1) 0.00050 2.21833 0.79156 0.73996 15 C(13) 0.00000 0.00531 0.00189 0.00177 16 H(1) 0.00000 0.00608 0.00217 0.00203 17 H(1) 0.00000 -0.00656 -0.00234 -0.00219 18 H(1) 0.00000 -0.01474 -0.00526 -0.00492 19 O(17) 0.00005 -0.03114 -0.01111 -0.01039 20 H(1) 0.00000 0.00357 0.00127 0.00119 21 O(17) 0.04064 -24.63286 -8.78962 -8.21664 22 O(17) 0.03810 -23.09779 -8.24187 -7.70459 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000833 -0.000417 -0.000415 2 Atom 0.001131 -0.000519 -0.000612 3 Atom 0.000766 -0.000306 -0.000459 4 Atom 0.000729 -0.000348 -0.000381 5 Atom 0.002643 -0.001216 -0.001427 6 Atom 0.003707 -0.001746 -0.001962 7 Atom 0.001957 -0.000414 -0.001543 8 Atom 0.002434 -0.001088 -0.001346 9 Atom 0.018878 -0.002780 -0.016099 10 Atom 0.012308 -0.005395 -0.006913 11 Atom 0.005958 -0.005079 -0.000879 12 Atom 0.009871 0.000396 -0.010266 13 Atom 0.001282 0.002547 -0.003828 14 Atom 0.000003 0.007144 -0.007147 15 Atom 0.001443 -0.000798 -0.000645 16 Atom 0.001061 -0.000674 -0.000387 17 Atom 0.001643 -0.000980 -0.000662 18 Atom 0.000897 -0.000481 -0.000416 19 Atom 0.001847 -0.000951 -0.000895 20 Atom 0.001526 -0.000889 -0.000637 21 Atom -0.009534 0.246450 -0.236916 22 Atom -0.024247 0.461655 -0.437409 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000356 0.000320 -0.000097 2 Atom -0.000428 0.000158 -0.000043 3 Atom -0.000409 -0.000040 0.000027 4 Atom -0.000090 0.000058 -0.000006 5 Atom 0.000268 0.000020 0.000029 6 Atom -0.002113 0.000850 -0.000244 7 Atom -0.001896 -0.000423 0.000226 8 Atom -0.001701 0.001218 -0.000586 9 Atom 0.014258 0.001154 0.002484 10 Atom 0.001722 0.000394 0.001744 11 Atom 0.000035 -0.006053 -0.000629 12 Atom -0.011355 0.003593 0.000592 13 Atom -0.011616 0.008108 -0.006807 14 Atom -0.010938 -0.002463 0.001990 15 Atom 0.000066 -0.000652 -0.000009 16 Atom -0.000210 -0.000724 0.000095 17 Atom 0.000526 -0.001104 -0.000217 18 Atom 0.000150 -0.000350 -0.000039 19 Atom 0.000346 0.000469 0.000039 20 Atom 0.000225 0.000797 0.000115 21 Atom 0.873861 -0.655545 -0.816997 22 Atom 1.730935 -1.261982 -1.481404 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0005 -0.276 -0.098 -0.092 0.1337 0.8933 0.4292 1 H(1) Bbb -0.0005 -0.260 -0.093 -0.087 -0.3121 -0.3730 0.8737 Bcc 0.0010 0.536 0.191 0.179 0.9406 -0.2508 0.2289 Baa -0.0006 -0.084 -0.030 -0.028 0.0727 0.5934 0.8016 2 C(13) Bbb -0.0006 -0.083 -0.030 -0.028 0.2414 0.7694 -0.5914 Bcc 0.0012 0.168 0.060 0.056 0.9677 -0.2365 0.0873 Baa -0.0005 -0.250 -0.089 -0.083 -0.1283 -0.4714 0.8725 3 H(1) Bbb -0.0004 -0.233 -0.083 -0.078 0.2956 0.8216 0.4874 Bcc 0.0009 0.483 0.172 0.161 0.9467 -0.3204 -0.0339 Baa -0.0004 -0.205 -0.073 -0.068 -0.0463 0.0646 0.9968 4 H(1) Bbb -0.0004 -0.190 -0.068 -0.063 0.0854 0.9945 -0.0604 Bcc 0.0007 0.395 0.141 0.132 0.9953 -0.0823 0.0516 Baa -0.0014 -0.192 -0.068 -0.064 0.0041 -0.1378 0.9905 5 C(13) Bbb -0.0012 -0.165 -0.059 -0.055 -0.0690 0.9881 0.1378 Bcc 0.0027 0.357 0.127 0.119 0.9976 0.0689 0.0055 Baa -0.0025 -0.332 -0.118 -0.111 0.3349 0.9359 -0.1095 6 C(13) Bbb -0.0021 -0.279 -0.099 -0.093 -0.0908 0.1477 0.9849 Bcc 0.0045 0.611 0.218 0.204 0.9379 -0.3199 0.1344 Baa -0.0016 -0.850 -0.303 -0.284 0.1176 -0.0014 0.9931 7 H(1) Bbb -0.0015 -0.781 -0.279 -0.261 0.4788 0.8762 -0.0554 Bcc 0.0031 1.632 0.582 0.544 0.8700 -0.4820 -0.1038 Baa -0.0018 -0.980 -0.350 -0.327 0.1599 0.8079 0.5673 8 H(1) Bbb -0.0017 -0.886 -0.316 -0.296 -0.4239 -0.4628 0.7786 Bcc 0.0035 1.866 0.666 0.622 0.8915 -0.3650 0.2684 Baa -0.0166 -2.233 -0.797 -0.745 0.0651 -0.2406 0.9684 9 C(13) Bbb -0.0094 -1.265 -0.451 -0.422 -0.4442 0.8620 0.2440 Bcc 0.0261 3.497 1.248 1.167 0.8935 0.4461 0.0507 Baa -0.0081 -4.309 -1.537 -1.437 0.0312 -0.5591 0.8285 10 H(1) Bbb -0.0044 -2.356 -0.841 -0.786 -0.0980 0.8232 0.5592 Bcc 0.0125 6.664 2.378 2.223 0.9947 0.0986 0.0291 Baa -0.0054 -2.867 -1.023 -0.956 0.2240 0.8773 0.4244 11 H(1) Bbb -0.0041 -2.201 -0.785 -0.734 0.4530 -0.4793 0.7517 Bcc 0.0095 5.068 1.809 1.691 0.8629 0.0239 -0.5048 Baa -0.0118 -1.588 -0.567 -0.530 -0.3266 -0.3458 0.8796 12 C(13) Bbb -0.0059 -0.786 -0.281 -0.262 0.4454 0.7645 0.4659 Bcc 0.0177 2.374 0.847 0.792 0.8336 -0.5440 0.0956 Baa -0.0104 -5.573 -1.989 -1.859 0.7584 0.4147 -0.5027 13 H(1) Bbb -0.0081 -4.303 -1.536 -1.435 0.1468 0.6429 0.7518 Bcc 0.0185 9.876 3.524 3.294 -0.6350 0.6440 -0.4267 Baa -0.0086 -4.580 -1.634 -1.528 0.6797 0.3944 0.6184 14 H(1) Bbb -0.0069 -3.686 -1.315 -1.229 -0.4415 -0.4533 0.7744 Bcc 0.0155 8.266 2.950 2.757 -0.5857 0.7994 0.1340 Baa -0.0008 -0.112 -0.040 -0.037 0.2727 -0.2583 0.9268 15 C(13) Bbb -0.0008 -0.107 -0.038 -0.036 0.0461 0.9657 0.2555 Bcc 0.0016 0.219 0.078 0.073 0.9610 0.0270 -0.2753 Baa -0.0007 -0.375 -0.134 -0.125 -0.0627 0.9073 -0.4157 16 H(1) Bbb -0.0007 -0.365 -0.130 -0.122 0.3917 0.4055 0.8259 Bcc 0.0014 0.740 0.264 0.247 0.9180 -0.1111 -0.3808 Baa -0.0011 -0.591 -0.211 -0.197 0.3344 0.1903 0.9230 17 H(1) Bbb -0.0011 -0.577 -0.206 -0.192 -0.2329 0.9657 -0.1147 Bcc 0.0022 1.168 0.417 0.389 0.9132 0.1766 -0.3672 Baa -0.0005 -0.269 -0.096 -0.090 0.2067 0.2681 0.9409 18 H(1) Bbb -0.0005 -0.265 -0.095 -0.088 -0.1625 0.9578 -0.2372 Bcc 0.0010 0.534 0.191 0.178 0.9648 0.1038 -0.2415 Baa -0.0010 0.073 0.026 0.024 -0.1841 0.8508 0.4921 19 O(17) Bbb -0.0010 0.070 0.025 0.023 -0.0798 -0.5120 0.8553 Bcc 0.0020 -0.142 -0.051 -0.047 0.9797 0.1182 0.1622 Baa -0.0009 -0.504 -0.180 -0.168 0.1361 0.7597 -0.6359 20 H(1) Bbb -0.0009 -0.462 -0.165 -0.154 -0.2956 0.6438 0.7058 Bcc 0.0018 0.966 0.345 0.322 0.9456 0.0919 0.3122 Baa -0.8473 61.307 21.876 20.450 0.0161 0.5901 0.8072 21 O(17) Bbb -0.7515 54.378 19.404 18.139 0.8271 -0.4615 0.3209 Bcc 1.5988 -115.686 -41.280 -38.589 0.5619 0.6624 -0.4955 Baa -1.5434 111.679 39.850 37.252 -0.3787 0.7388 0.5574 22 O(17) Bbb -1.5085 109.153 38.949 36.410 0.7280 -0.1341 0.6723 Bcc 3.0519 -220.832 -78.798 -73.662 0.5715 0.6604 -0.4871 --------------------------------------------------------------------------------- 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 -0.000146531 0.001294663 0.002921333 2 6 -0.001342919 0.000668458 0.000587798 3 1 -0.000842910 0.002692032 -0.001430185 4 1 -0.002883742 -0.001292187 0.000118996 5 6 -0.000873369 0.003814497 -0.002658210 6 6 0.000209409 0.000981436 0.000277265 7 1 -0.000240804 0.002810346 -0.001421336 8 1 0.000332646 0.001297009 0.002854402 9 6 0.000596577 -0.001124177 -0.000452065 10 1 0.000274507 -0.002737567 0.001278645 11 1 0.000195092 -0.000894731 -0.003043652 12 6 -0.003958225 0.004209551 0.001700976 13 1 0.000854765 0.000636310 0.002769926 14 1 0.000679145 0.002677954 -0.001667213 15 6 -0.000379038 -0.001003700 -0.001604935 16 1 -0.000278507 0.001957753 -0.002392085 17 1 0.001656523 -0.001992972 -0.001222720 18 1 -0.002566039 -0.001641656 -0.000516595 19 8 0.000426365 -0.008815618 -0.003077161 20 1 0.000087029 0.001247439 0.008713003 21 8 0.001490660 0.010291407 -0.014429198 22 8 0.006709365 -0.015076248 0.012693009 ------------------------------------------------------------------- Cartesian Forces: Max 0.015076248 RMS 0.004079817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020766284 RMS 0.003121102 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 0.00287 0.00301 0.00352 0.00460 Eigenvalues --- 0.00869 0.01138 0.03213 0.03711 0.04302 Eigenvalues --- 0.04702 0.04888 0.04953 0.05372 0.05468 Eigenvalues --- 0.05522 0.05550 0.05666 0.05918 0.06491 Eigenvalues --- 0.08082 0.08718 0.11732 0.12005 0.12489 Eigenvalues --- 0.13802 0.15911 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16650 Eigenvalues --- 0.21908 0.21945 0.22054 0.25000 0.27745 Eigenvalues --- 0.28860 0.28952 0.29304 0.30066 0.33626 Eigenvalues --- 0.33830 0.33966 0.34177 0.34197 0.34239 Eigenvalues --- 0.34275 0.34307 0.34337 0.34373 0.34381 Eigenvalues --- 0.34483 0.36687 0.39326 0.53953 0.60894 RFO step: Lambda=-2.67956463D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02952094 RMS(Int)= 0.00011713 Iteration 2 RMS(Cart)= 0.00016452 RMS(Int)= 0.00000727 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000727 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07387 -0.00313 0.00000 -0.00914 -0.00914 2.06473 R2 2.06999 -0.00310 0.00000 -0.00900 -0.00900 2.06099 R3 2.06766 -0.00312 0.00000 -0.00902 -0.00902 2.05864 R4 2.90295 -0.00657 0.00000 -0.02257 -0.02257 2.88039 R5 2.92698 -0.00770 0.00000 -0.02750 -0.02750 2.89948 R6 2.89374 -0.00648 0.00000 -0.02191 -0.02191 2.87183 R7 2.72479 -0.00944 0.00000 -0.02385 -0.02385 2.70094 R8 2.07618 -0.00314 0.00000 -0.00920 -0.00920 2.06698 R9 2.07966 -0.00313 0.00000 -0.00924 -0.00924 2.07042 R10 2.90103 -0.00698 0.00000 -0.02388 -0.02388 2.87715 R11 2.06815 -0.00302 0.00000 -0.00874 -0.00874 2.05941 R12 2.07033 -0.00316 0.00000 -0.00918 -0.00918 2.06115 R13 2.87831 -0.00641 0.00000 -0.02114 -0.02114 2.85717 R14 2.06693 -0.00291 0.00000 -0.00841 -0.00841 2.05852 R15 2.06869 -0.00317 0.00000 -0.00918 -0.00918 2.05951 R16 2.76321 -0.00958 0.00000 -0.02594 -0.02594 2.73727 R17 2.06929 -0.00305 0.00000 -0.00884 -0.00884 2.06045 R18 2.06523 -0.00280 0.00000 -0.00806 -0.00806 2.05717 R19 2.06705 -0.00306 0.00000 -0.00883 -0.00883 2.05822 R20 1.82775 -0.00873 0.00000 -0.01610 -0.01610 1.81165 R21 2.50240 -0.02077 0.00000 -0.03395 -0.03395 2.46844 A1 1.87848 0.00067 0.00000 0.00390 0.00389 1.88237 A2 1.88990 0.00061 0.00000 0.00396 0.00395 1.89385 A3 1.93733 -0.00069 0.00000 -0.00428 -0.00428 1.93305 A4 1.89285 0.00056 0.00000 0.00346 0.00346 1.89631 A5 1.94159 -0.00064 0.00000 -0.00403 -0.00404 1.93755 A6 1.92203 -0.00043 0.00000 -0.00250 -0.00251 1.91952 A7 1.91287 0.00000 0.00000 -0.00234 -0.00234 1.91053 A8 1.92836 0.00028 0.00000 0.00120 0.00118 1.92954 A9 1.91232 -0.00007 0.00000 0.00231 0.00230 1.91462 A10 1.96008 -0.00062 0.00000 -0.00616 -0.00616 1.95391 A11 1.91740 0.00008 0.00000 0.00060 0.00061 1.91801 A12 1.83114 0.00035 0.00000 0.00486 0.00486 1.83599 A13 1.89375 0.00066 0.00000 0.00078 0.00076 1.89451 A14 1.87752 0.00057 0.00000 0.00210 0.00211 1.87963 A15 2.00998 -0.00225 0.00000 -0.01192 -0.01193 1.99804 A16 1.85116 -0.00014 0.00000 0.00560 0.00559 1.85676 A17 1.91959 0.00056 0.00000 0.00061 0.00057 1.92017 A18 1.90489 0.00076 0.00000 0.00425 0.00424 1.90913 A19 1.91756 0.00031 0.00000 0.00016 0.00015 1.91772 A20 1.93073 0.00022 0.00000 -0.00021 -0.00021 1.93052 A21 1.94046 -0.00136 0.00000 -0.00726 -0.00726 1.93320 A22 1.87628 -0.00008 0.00000 0.00348 0.00347 1.87975 A23 1.90217 0.00041 0.00000 0.00137 0.00136 1.90353 A24 1.89519 0.00055 0.00000 0.00288 0.00287 1.89806 A25 1.96362 -0.00038 0.00000 -0.00471 -0.00472 1.95890 A26 1.96073 -0.00014 0.00000 -0.00153 -0.00153 1.95920 A27 1.94027 -0.00089 0.00000 -0.00374 -0.00374 1.93654 A28 1.91783 0.00016 0.00000 0.00118 0.00116 1.91899 A29 1.86828 0.00066 0.00000 0.00365 0.00363 1.87191 A30 1.80451 0.00072 0.00000 0.00630 0.00629 1.81081 A31 1.93433 -0.00061 0.00000 -0.00422 -0.00423 1.93010 A32 1.93655 -0.00062 0.00000 -0.00392 -0.00393 1.93263 A33 1.91798 -0.00033 0.00000 -0.00140 -0.00140 1.91658 A34 1.89790 0.00052 0.00000 0.00208 0.00206 1.89996 A35 1.89459 0.00051 0.00000 0.00336 0.00336 1.89795 A36 1.88117 0.00059 0.00000 0.00453 0.00453 1.88570 A37 1.90282 -0.00204 0.00000 -0.01254 -0.01254 1.89028 A38 1.94798 -0.00362 0.00000 -0.01431 -0.01431 1.93368 D1 0.99982 0.00019 0.00000 0.00104 0.00104 1.00086 D2 -3.11444 -0.00041 0.00000 -0.00758 -0.00758 -3.12201 D3 -1.10530 0.00013 0.00000 0.00032 0.00032 -1.10498 D4 -1.09147 0.00022 0.00000 0.00166 0.00166 -1.08981 D5 1.07746 -0.00038 0.00000 -0.00696 -0.00696 1.07050 D6 3.08660 0.00016 0.00000 0.00094 0.00094 3.08753 D7 3.09254 0.00022 0.00000 0.00160 0.00160 3.09414 D8 -1.02171 -0.00038 0.00000 -0.00702 -0.00702 -1.02874 D9 0.98742 0.00016 0.00000 0.00088 0.00088 0.98830 D10 1.01014 0.00018 0.00000 -0.01367 -0.01367 0.99647 D11 -0.98539 -0.00028 0.00000 -0.02168 -0.02167 -1.00705 D12 -3.11339 -0.00018 0.00000 -0.02080 -0.02079 -3.13418 D13 -1.14017 0.00025 0.00000 -0.00925 -0.00926 -1.14943 D14 -3.13570 -0.00021 0.00000 -0.01725 -0.01726 3.13022 D15 1.01948 -0.00011 0.00000 -0.01638 -0.01638 1.00310 D16 3.11218 0.00014 0.00000 -0.01192 -0.01193 3.10026 D17 1.11665 -0.00032 0.00000 -0.01992 -0.01992 1.09673 D18 -1.01135 -0.00022 0.00000 -0.01904 -0.01904 -1.03040 D19 -1.14850 0.00009 0.00000 0.00113 0.00113 -1.14737 D20 3.02425 0.00025 0.00000 0.00398 0.00398 3.02823 D21 0.94551 0.00012 0.00000 0.00172 0.00172 0.94723 D22 0.99310 -0.00015 0.00000 -0.00538 -0.00537 0.98773 D23 -1.11733 0.00001 0.00000 -0.00252 -0.00252 -1.11985 D24 3.08711 -0.00012 0.00000 -0.00478 -0.00478 3.08233 D25 3.07513 -0.00017 0.00000 -0.00494 -0.00495 3.07018 D26 0.96470 0.00000 0.00000 -0.00209 -0.00209 0.96260 D27 -1.11404 -0.00013 0.00000 -0.00435 -0.00436 -1.11840 D28 0.92124 -0.00006 0.00000 0.00512 0.00512 0.92635 D29 -1.18113 -0.00007 0.00000 0.00618 0.00618 -1.17496 D30 2.99164 0.00043 0.00000 0.01035 0.01035 3.00199 D31 0.91016 0.00016 0.00000 0.00194 0.00193 0.91209 D32 -1.15865 -0.00008 0.00000 -0.00231 -0.00232 -1.16097 D33 3.01733 -0.00001 0.00000 -0.00096 -0.00097 3.01637 D34 3.05611 -0.00019 0.00000 -0.00533 -0.00533 3.05077 D35 0.98729 -0.00042 0.00000 -0.00959 -0.00958 0.97771 D36 -1.11991 -0.00035 0.00000 -0.00823 -0.00823 -1.12814 D37 -1.20302 0.00040 0.00000 0.00419 0.00419 -1.19883 D38 3.01135 0.00016 0.00000 -0.00006 -0.00005 3.01130 D39 0.90415 0.00023 0.00000 0.00129 0.00130 0.90545 D40 -1.07809 0.00005 0.00000 0.00208 0.00208 -1.07600 D41 1.09718 -0.00014 0.00000 -0.00125 -0.00125 1.09593 D42 3.10989 0.00009 0.00000 0.00327 0.00326 3.11315 D43 1.03812 -0.00016 0.00000 -0.00144 -0.00144 1.03668 D44 -3.06979 -0.00035 0.00000 -0.00477 -0.00478 -3.07457 D45 -1.05709 -0.00012 0.00000 -0.00026 -0.00026 -1.05735 D46 3.07710 0.00028 0.00000 0.00506 0.00506 3.08216 D47 -1.03082 0.00009 0.00000 0.00173 0.00173 -1.02909 D48 0.98189 0.00032 0.00000 0.00624 0.00624 0.98813 D49 1.36037 -0.00031 0.00000 -0.01810 -0.01810 1.34227 D50 -0.79050 0.00027 0.00000 -0.01237 -0.01235 -0.80285 D51 -2.81541 -0.00051 0.00000 -0.01808 -0.01810 -2.83351 Item Value Threshold Converged? Maximum Force 0.020766 0.000450 NO RMS Force 0.003121 0.000300 NO Maximum Displacement 0.140844 0.001800 NO RMS Displacement 0.029475 0.001200 NO Predicted change in Energy=-1.355256D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.827288 -1.142573 -1.516636 2 6 0 2.978950 -0.787394 -0.494560 3 1 0 3.107700 -1.659942 0.146970 4 1 0 3.893414 -0.196041 -0.466046 5 6 0 1.797043 0.058715 -0.035773 6 6 0 0.506419 -0.763817 -0.145015 7 1 0 0.622095 -1.673520 0.451185 8 1 0 0.405181 -1.087813 -1.186725 9 6 0 -0.753204 -0.020334 0.277668 10 1 0 -0.817836 0.929987 -0.251825 11 1 0 -0.730770 0.196341 1.346410 12 6 0 -1.986851 -0.839920 -0.026288 13 1 0 -2.097347 -1.039021 -1.091542 14 1 0 -2.008045 -1.776173 0.531162 15 6 0 2.025133 0.573035 1.375951 16 1 0 2.042349 -0.253401 2.086974 17 1 0 1.239213 1.268944 1.664224 18 1 0 2.977342 1.099236 1.427789 19 8 0 1.697953 1.229503 -0.849573 20 1 0 1.679023 0.956781 -1.768452 21 8 0 -3.185461 -0.152843 0.408932 22 8 0 -3.501091 0.802064 -0.424617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092608 0.000000 3 H 1.764620 1.090631 0.000000 4 H 1.770957 1.089383 1.770916 0.000000 5 C 2.167361 1.524234 2.169101 2.155182 0.000000 6 C 2.722357 2.497228 2.766759 3.449227 1.534341 7 H 3.002849 2.689688 2.504189 3.704833 2.149016 8 H 2.445085 2.682095 3.067520 3.671839 2.139275 9 C 4.159191 3.887634 4.196663 4.709039 2.570653 10 H 4.379747 4.174195 4.719809 4.848681 2.764667 11 H 4.759148 4.256633 4.429254 4.982172 2.884303 12 C 5.048630 4.988108 5.163032 5.931736 3.889150 13 H 4.944032 5.117470 5.386276 6.082029 4.181620 14 H 5.289175 5.186513 5.131468 6.190191 4.262268 15 C 3.457430 2.501868 2.769212 2.734027 1.519708 16 H 3.793779 2.797622 2.622393 3.153989 2.159547 17 H 4.295960 3.451893 3.791000 3.705269 2.160051 18 H 3.703764 2.693474 3.044759 2.470535 2.148908 19 O 2.710556 2.415546 3.365914 2.645622 1.429278 20 H 2.406078 2.520864 3.543613 2.815810 1.955154 21 O 6.390659 6.262501 6.476406 7.132876 5.006781 22 O 6.709881 6.672496 7.075613 7.461678 5.364140 6 7 8 9 10 6 C 0.000000 7 H 1.093798 0.000000 8 H 1.095620 1.752956 0.000000 9 C 1.522524 2.157447 2.150771 0.000000 10 H 2.152680 3.057102 2.537977 1.089794 0.000000 11 H 2.162611 2.475489 3.058792 1.090715 1.760730 12 C 2.497256 2.780192 2.670184 1.511950 2.133081 13 H 2.784107 3.190291 2.504813 2.172367 2.493846 14 H 2.793674 2.633357 3.041158 2.172983 3.058263 15 C 2.531205 2.805480 3.456872 3.045894 3.295381 16 H 2.757059 2.590302 3.754153 3.338117 3.879567 17 H 2.818235 3.241974 3.791810 2.748546 2.831534 18 H 3.471331 3.766845 4.270232 4.061182 4.153688 19 O 2.426825 3.358122 2.674862 2.973372 2.603115 20 H 2.640266 3.600329 2.478193 3.325220 2.921503 21 O 3.782873 4.100210 4.038935 2.439397 2.686032 22 O 4.311647 4.888375 4.405838 2.953037 2.691855 11 12 13 14 15 11 H 0.000000 12 C 2.129760 0.000000 13 H 3.055694 1.089320 0.000000 14 H 2.487343 1.089848 1.784527 0.000000 15 C 2.781684 4.478697 5.067749 4.743308 0.000000 16 H 2.905321 4.587410 5.277996 4.598378 1.090342 17 H 2.265461 4.208637 4.904445 4.593610 1.088605 18 H 3.817320 5.524299 6.055712 5.824604 1.089164 19 O 3.433433 4.305589 4.428211 4.967388 2.343278 20 H 4.010951 4.438682 4.324627 5.133394 3.186584 21 O 2.650717 1.448501 2.054441 2.009091 5.349047 22 O 3.343369 2.268854 2.409332 3.128898 5.816670 16 17 18 19 20 16 H 0.000000 17 H 1.772365 0.000000 18 H 1.771542 1.762327 0.000000 19 O 3.307706 2.555616 2.615375 0.000000 20 H 4.057198 3.474787 3.452808 0.958684 0.000000 21 O 5.491441 4.814039 6.370707 5.229001 5.443846 22 O 6.176716 5.201127 6.744614 5.233867 5.353822 21 22 21 O 0.000000 22 O 1.306244 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 -2.827629 1.146629 -1.498594 2 6 0 -2.973684 0.785894 -0.477648 3 1 0 -3.100267 1.654896 0.169105 4 1 0 -3.887262 0.193246 -0.447629 5 6 0 -1.788429 -0.061122 -0.029291 6 6 0 -0.499391 0.763600 -0.140719 7 1 0 -0.613174 1.670011 0.460834 8 1 0 -0.403820 1.093191 -1.181209 9 6 0 0.763271 0.019496 0.271682 10 1 0 0.826398 -0.927948 -0.263122 11 1 0 0.746507 -0.202819 1.339368 12 6 0 1.994352 0.842223 -0.034183 13 1 0 2.099215 1.047058 -1.098920 14 1 0 2.017208 1.775560 0.528070 15 6 0 -2.008744 -0.583140 1.380841 16 1 0 -2.023386 0.239527 2.096279 17 1 0 -1.220518 -1.279562 1.661478 18 1 0 -2.960028 -1.110806 1.434718 19 8 0 -1.692009 -1.227493 -0.849728 20 1 0 -1.678061 -0.949923 -1.767244 21 8 0 3.195994 0.154381 0.391359 22 8 0 3.508586 -0.795734 -0.448784 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5441351 0.6487055 0.6351653 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 481.4815342561 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 = 481.4671341354 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.62D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r046-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002670 -0.001307 -0.000100 Ang= -0.34 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) = -462.045490888 A.U. after 16 cycles NFock= 16 Conv=0.41D-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 0.000122216 -0.000102927 -0.000046461 2 6 0.000746237 -0.000177498 0.000133181 3 1 0.000134407 0.000019053 -0.000131529 4 1 0.000197191 -0.000178623 -0.000136830 5 6 0.000078356 0.001878833 -0.000800456 6 6 -0.000225724 -0.000065463 0.000567086 7 1 -0.000116519 -0.000145335 -0.000219884 8 1 -0.000140489 -0.000157575 -0.000001489 9 6 -0.000055146 -0.000882690 -0.000382589 10 1 -0.000039922 0.000055824 0.000092867 11 1 -0.000090135 -0.000072920 -0.000078052 12 6 -0.002572887 0.000759001 0.002339325 13 1 0.000114839 -0.000322840 -0.000121376 14 1 0.000717173 -0.000440631 -0.000187939 15 6 0.000262891 -0.000062870 0.000707474 16 1 0.000009450 0.000135693 0.000191367 17 1 0.000389148 0.000079285 0.000165923 18 1 -0.000011487 0.000025922 0.000257321 19 8 0.000365890 -0.001584509 -0.000345622 20 1 -0.000160823 0.000805685 -0.000137469 21 8 0.000726786 0.002510860 -0.005116019 22 8 -0.000451455 -0.002076274 0.003251171 ------------------------------------------------------------------- Cartesian Forces: Max 0.005116019 RMS 0.001047190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004229198 RMS 0.000695696 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= -1.28D-03 DEPred=-1.36D-03 R= 9.48D-01 TightC=F SS= 1.41D+00 RLast= 1.08D-01 DXNew= 5.0454D-01 3.2257D-01 Trust test= 9.48D-01 RLast= 1.08D-01 DXMaxT set to 3.23D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00287 0.00301 0.00352 0.00460 Eigenvalues --- 0.00867 0.01137 0.03288 0.03757 0.04343 Eigenvalues --- 0.04748 0.04911 0.04987 0.05381 0.05510 Eigenvalues --- 0.05570 0.05584 0.05688 0.05914 0.06455 Eigenvalues --- 0.08010 0.08595 0.11652 0.11949 0.12400 Eigenvalues --- 0.13785 0.15906 0.15987 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16235 0.16601 Eigenvalues --- 0.21910 0.22027 0.22181 0.24777 0.28062 Eigenvalues --- 0.28900 0.29161 0.29829 0.32056 0.33669 Eigenvalues --- 0.33862 0.34007 0.34177 0.34197 0.34242 Eigenvalues --- 0.34289 0.34322 0.34357 0.34373 0.34457 Eigenvalues --- 0.35478 0.36748 0.39205 0.53253 0.56596 RFO step: Lambda=-2.06620008D-04 EMin= 2.31116276D-03 Quartic linear search produced a step of -0.05120. Iteration 1 RMS(Cart)= 0.01389662 RMS(Int)= 0.00012499 Iteration 2 RMS(Cart)= 0.00013605 RMS(Int)= 0.00000628 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000628 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06473 0.00006 0.00047 -0.00101 -0.00054 2.06419 R2 2.06099 -0.00008 0.00046 -0.00137 -0.00091 2.06009 R3 2.05864 0.00006 0.00046 -0.00098 -0.00052 2.05812 R4 2.88039 0.00123 0.00116 0.00113 0.00229 2.88267 R5 2.89948 0.00223 0.00141 0.00408 0.00549 2.90498 R6 2.87183 0.00139 0.00112 0.00166 0.00278 2.87462 R7 2.70094 -0.00038 0.00122 -0.00397 -0.00275 2.69820 R8 2.06698 -0.00001 0.00047 -0.00121 -0.00074 2.06624 R9 2.07042 0.00006 0.00047 -0.00102 -0.00054 2.06988 R10 2.87715 0.00108 0.00122 0.00046 0.00169 2.87884 R11 2.05941 0.00001 0.00045 -0.00111 -0.00066 2.05875 R12 2.06115 -0.00009 0.00047 -0.00144 -0.00097 2.06019 R13 2.85717 0.00093 0.00108 0.00021 0.00129 2.85846 R14 2.05852 0.00017 0.00043 -0.00062 -0.00019 2.05832 R15 2.05951 0.00027 0.00047 -0.00044 0.00003 2.05955 R16 2.73727 -0.00058 0.00133 -0.00483 -0.00351 2.73377 R17 2.06045 0.00002 0.00045 -0.00108 -0.00062 2.05983 R18 2.05717 -0.00019 0.00041 -0.00155 -0.00114 2.05603 R19 2.05822 0.00001 0.00045 -0.00109 -0.00064 2.05758 R20 1.81165 -0.00009 0.00082 -0.00222 -0.00140 1.81025 R21 2.46844 -0.00348 0.00174 -0.00976 -0.00802 2.46042 A1 1.88237 -0.00017 -0.00020 -0.00074 -0.00094 1.88144 A2 1.89385 -0.00024 -0.00020 -0.00088 -0.00108 1.89277 A3 1.93305 0.00011 0.00022 -0.00003 0.00019 1.93323 A4 1.89631 -0.00023 -0.00018 -0.00066 -0.00084 1.89547 A5 1.93755 0.00015 0.00021 0.00034 0.00055 1.93810 A6 1.91952 0.00035 0.00013 0.00188 0.00201 1.92153 A7 1.91053 0.00006 0.00012 -0.00104 -0.00091 1.90961 A8 1.92954 -0.00043 -0.00006 -0.00353 -0.00359 1.92595 A9 1.91462 -0.00006 -0.00012 -0.00139 -0.00151 1.91311 A10 1.95391 0.00029 0.00032 0.00175 0.00206 1.95597 A11 1.91801 -0.00008 -0.00003 0.00110 0.00107 1.91907 A12 1.83599 0.00021 -0.00025 0.00322 0.00296 1.83896 A13 1.89451 -0.00039 -0.00004 0.00115 0.00109 1.89560 A14 1.87963 -0.00050 -0.00011 -0.00220 -0.00230 1.87734 A15 1.99804 0.00176 0.00061 0.00728 0.00788 2.00593 A16 1.85676 0.00015 -0.00029 -0.00284 -0.00313 1.85363 A17 1.92017 -0.00052 -0.00003 -0.00062 -0.00068 1.91949 A18 1.90913 -0.00060 -0.00022 -0.00349 -0.00371 1.90543 A19 1.91772 -0.00017 -0.00001 -0.00018 -0.00019 1.91753 A20 1.93052 -0.00019 0.00001 -0.00049 -0.00048 1.93004 A21 1.93320 0.00078 0.00037 0.00282 0.00319 1.93639 A22 1.87975 0.00011 -0.00018 -0.00043 -0.00061 1.87915 A23 1.90353 -0.00028 -0.00007 -0.00104 -0.00111 1.90242 A24 1.89806 -0.00026 -0.00015 -0.00079 -0.00094 1.89712 A25 1.95890 -0.00023 0.00024 -0.00305 -0.00282 1.95608 A26 1.95920 -0.00069 0.00008 -0.00471 -0.00466 1.95454 A27 1.93654 0.00111 0.00019 0.00585 0.00605 1.94258 A28 1.91899 0.00002 -0.00006 -0.00386 -0.00394 1.91505 A29 1.87191 -0.00037 -0.00019 0.00025 0.00007 1.87199 A30 1.81081 0.00021 -0.00032 0.00645 0.00614 1.81694 A31 1.93010 0.00022 0.00022 0.00097 0.00119 1.93129 A32 1.93263 0.00037 0.00020 0.00177 0.00197 1.93460 A33 1.91658 0.00022 0.00007 0.00082 0.00089 1.91747 A34 1.89996 -0.00024 -0.00011 -0.00060 -0.00070 1.89926 A35 1.89795 -0.00025 -0.00017 -0.00124 -0.00141 1.89654 A36 1.88570 -0.00035 -0.00023 -0.00186 -0.00209 1.88361 A37 1.89028 0.00149 0.00064 0.00716 0.00780 1.89808 A38 1.93368 0.00423 0.00073 0.01419 0.01492 1.94860 D1 1.00086 -0.00010 -0.00005 -0.00540 -0.00545 0.99541 D2 -3.12201 0.00002 0.00039 -0.00629 -0.00590 -3.12792 D3 -1.10498 0.00000 -0.00002 -0.00524 -0.00525 -1.11023 D4 -1.08981 -0.00006 -0.00008 -0.00467 -0.00476 -1.09457 D5 1.07050 0.00005 0.00036 -0.00556 -0.00521 1.06529 D6 3.08753 0.00003 -0.00005 -0.00451 -0.00456 3.08297 D7 3.09414 -0.00010 -0.00008 -0.00530 -0.00538 3.08876 D8 -1.02874 0.00002 0.00036 -0.00619 -0.00583 -1.03457 D9 0.98830 0.00000 -0.00004 -0.00514 -0.00519 0.98311 D10 0.99647 -0.00025 0.00070 -0.00841 -0.00771 0.98876 D11 -1.00705 0.00003 0.00111 -0.00453 -0.00342 -1.01048 D12 -3.13418 0.00001 0.00106 -0.00324 -0.00217 -3.13635 D13 -1.14943 0.00006 0.00047 -0.00436 -0.00389 -1.15332 D14 3.13022 0.00033 0.00088 -0.00048 0.00040 3.13063 D15 1.00310 0.00032 0.00084 0.00081 0.00166 1.00475 D16 3.10026 -0.00033 0.00061 -0.01009 -0.00948 3.09077 D17 1.09673 -0.00005 0.00102 -0.00621 -0.00519 1.09154 D18 -1.03040 -0.00007 0.00097 -0.00492 -0.00394 -1.03434 D19 -1.14737 -0.00007 -0.00006 -0.01449 -0.01455 -1.16192 D20 3.02823 -0.00015 -0.00020 -0.01556 -0.01577 3.01247 D21 0.94723 -0.00009 -0.00009 -0.01489 -0.01498 0.93225 D22 0.98773 -0.00009 0.00027 -0.01713 -0.01686 0.97087 D23 -1.11985 -0.00018 0.00013 -0.01820 -0.01807 -1.13792 D24 3.08233 -0.00012 0.00024 -0.01753 -0.01728 3.06505 D25 3.07018 0.00010 0.00025 -0.01288 -0.01263 3.05756 D26 0.96260 0.00001 0.00011 -0.01395 -0.01384 0.94876 D27 -1.11840 0.00007 0.00022 -0.01328 -0.01305 -1.13145 D28 0.92635 0.00020 -0.00026 0.00691 0.00665 0.93300 D29 -1.17496 0.00020 -0.00032 0.00838 0.00806 -1.16690 D30 3.00199 -0.00022 -0.00053 0.00384 0.00331 3.00530 D31 0.91209 -0.00018 -0.00010 -0.01846 -0.01857 0.89353 D32 -1.16097 -0.00009 0.00012 -0.01752 -0.01740 -1.17837 D33 3.01637 -0.00014 0.00005 -0.01806 -0.01802 2.99835 D34 3.05077 0.00018 0.00027 -0.01218 -0.01191 3.03886 D35 0.97771 0.00027 0.00049 -0.01123 -0.01074 0.96697 D36 -1.12814 0.00022 0.00042 -0.01178 -0.01136 -1.13950 D37 -1.19883 -0.00029 -0.00021 -0.01801 -0.01822 -1.21704 D38 3.01130 -0.00019 0.00000 -0.01706 -0.01705 2.99424 D39 0.90545 -0.00024 -0.00007 -0.01761 -0.01767 0.88778 D40 -1.07600 0.00027 -0.00011 0.00552 0.00540 -1.07060 D41 1.09593 -0.00041 0.00006 -0.00564 -0.00556 1.09037 D42 3.11315 0.00013 -0.00017 0.00321 0.00304 3.11619 D43 1.03668 0.00037 0.00007 0.00640 0.00646 1.04314 D44 -3.07457 -0.00031 0.00024 -0.00476 -0.00450 -3.07907 D45 -1.05735 0.00023 0.00001 0.00409 0.00410 -1.05325 D46 3.08216 0.00019 -0.00026 0.00486 0.00459 3.08675 D47 -1.02909 -0.00049 -0.00009 -0.00630 -0.00638 -1.03546 D48 0.98813 0.00005 -0.00032 0.00255 0.00223 0.99036 D49 1.34227 0.00000 0.00093 -0.01334 -0.01242 1.32985 D50 -0.80285 -0.00016 0.00063 -0.01335 -0.01273 -0.81557 D51 -2.83351 -0.00012 0.00093 -0.01212 -0.01117 -2.84468 Item Value Threshold Converged? Maximum Force 0.004229 0.000450 NO RMS Force 0.000696 0.000300 NO Maximum Displacement 0.047291 0.001800 NO RMS Displacement 0.013877 0.001200 NO Predicted change in Energy=-1.069100D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.822269 -1.153391 -1.510635 2 6 0 2.979501 -0.788631 -0.493090 3 1 0 3.112200 -1.655280 0.154785 4 1 0 3.894846 -0.198706 -0.476039 5 6 0 1.799065 0.062106 -0.035050 6 6 0 0.505325 -0.761865 -0.137209 7 1 0 0.623794 -1.672462 0.456352 8 1 0 0.401715 -1.086786 -1.178096 9 6 0 -0.759794 -0.025929 0.285484 10 1 0 -0.821889 0.930841 -0.231843 11 1 0 -0.745245 0.177354 1.356468 12 6 0 -1.992706 -0.840914 -0.036674 13 1 0 -2.091145 -1.029493 -1.104917 14 1 0 -2.010980 -1.785431 0.506795 15 6 0 2.036491 0.580770 1.375130 16 1 0 2.040793 -0.240887 2.091363 17 1 0 1.264238 1.291758 1.661269 18 1 0 2.996942 1.091272 1.424729 19 8 0 1.700981 1.226876 -0.855031 20 1 0 1.673007 0.955562 -1.773324 21 8 0 -3.197055 -0.163984 0.392390 22 8 0 -3.513856 0.809033 -0.412642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092323 0.000000 3 H 1.763399 1.090152 0.000000 4 H 1.769812 1.089109 1.769769 0.000000 5 C 2.168347 1.525445 2.170201 2.157496 0.000000 6 C 2.721731 2.499783 2.771145 3.452651 1.537247 7 H 2.995290 2.689229 2.506672 3.706897 2.152083 8 H 2.444197 2.683861 3.073514 3.671993 2.139881 9 C 4.162738 3.894897 4.202880 4.719686 2.580359 10 H 4.388532 4.180359 4.723828 4.856242 2.768181 11 H 4.766374 4.269394 4.436493 5.002994 2.902261 12 C 5.045214 4.993385 5.172999 5.938749 3.897817 13 H 4.931693 5.113101 5.390108 6.076000 4.179706 14 H 5.275395 5.186355 5.136908 6.193741 4.268891 15 C 3.457224 2.500955 2.765196 2.736401 1.521181 16 H 3.797072 2.803675 2.626548 3.167151 2.161451 17 H 4.297346 3.451291 3.790711 3.702656 2.162309 18 H 3.699376 2.685586 3.028133 2.466413 2.150593 19 O 2.711600 2.414102 3.364237 2.643665 1.427823 20 H 2.416090 2.527476 3.550405 2.819902 1.958507 21 O 6.390046 6.270894 6.487459 7.144958 5.019466 22 O 6.723330 6.687502 7.092209 7.477192 5.378438 6 7 8 9 10 6 C 0.000000 7 H 1.093405 0.000000 8 H 1.095332 1.750358 0.000000 9 C 1.523416 2.157447 2.148624 0.000000 10 H 2.153069 3.056271 2.542325 1.089446 0.000000 11 H 2.162668 2.471092 3.055746 1.090203 1.759644 12 C 2.501303 2.789376 2.663935 1.512632 2.132608 13 H 2.783836 3.197165 2.494592 2.170910 2.493227 14 H 2.791813 2.637677 3.024576 2.170321 3.055758 15 C 2.536594 2.813702 3.460087 3.061801 3.297764 16 H 2.756015 2.594332 3.753863 3.339266 3.868485 17 H 2.833344 3.263218 3.803079 2.779530 2.840080 18 H 3.475906 3.769325 4.272451 4.081554 4.165746 19 O 2.428982 3.359496 2.673106 2.987592 2.615506 20 H 2.643843 3.602611 2.478238 3.334747 2.932794 21 O 3.787553 4.108343 4.033502 2.443508 2.688815 22 O 4.324049 4.902357 4.417210 2.961317 2.700780 11 12 13 14 15 11 H 0.000000 12 C 2.129289 0.000000 13 H 3.053907 1.089218 0.000000 14 H 2.485267 1.089865 1.781989 0.000000 15 C 2.810898 4.499867 5.077496 4.768117 0.000000 16 H 2.911530 4.599749 5.283088 4.616637 1.090013 17 H 2.317935 4.247232 4.929360 4.639930 1.088005 18 H 3.852775 5.546677 6.065096 5.847846 1.088824 19 O 3.460671 4.311471 4.419713 4.970635 2.345984 20 H 4.031023 4.436297 4.307673 5.126767 3.191450 21 O 2.656564 1.446646 2.052820 2.012201 5.376843 22 O 3.345740 2.275428 2.425598 3.136119 5.835630 16 17 18 19 20 16 H 0.000000 17 H 1.771163 0.000000 18 H 1.770104 1.760230 0.000000 19 O 3.309235 2.554744 2.625873 0.000000 20 H 4.062334 3.475132 3.463923 0.957944 0.000000 21 O 5.507039 4.861314 6.403671 5.242262 5.446210 22 O 6.182758 5.231090 6.770973 5.250221 5.364370 21 22 21 O 0.000000 22 O 1.301999 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 -2.822152 1.188701 -1.471733 2 6 0 -2.975096 0.798657 -0.462951 3 1 0 -3.105471 1.648851 0.206828 4 1 0 -3.890145 0.208059 -0.456862 5 6 0 -1.792486 -0.062659 -0.031034 6 6 0 -0.499479 0.764208 -0.117919 7 1 0 -0.615861 1.659694 0.498599 8 1 0 -0.400237 1.114981 -1.150809 9 6 0 0.767626 0.018577 0.281175 10 1 0 0.827963 -0.924993 -0.260052 11 1 0 0.757523 -0.211304 1.346819 12 6 0 1.998912 0.841907 -0.025614 13 1 0 2.092922 1.057059 -1.089225 14 1 0 2.019054 1.772615 0.541115 15 6 0 -2.023965 -0.616370 1.366755 16 1 0 -2.025648 0.187205 2.103228 17 1 0 -1.250288 -1.333895 1.631964 18 1 0 -2.984017 -1.128401 1.407541 19 8 0 -1.697318 -1.206616 -0.880143 20 1 0 -1.673192 -0.912519 -1.791505 21 8 0 3.205252 0.155076 0.381564 22 8 0 3.519125 -0.797455 -0.448719 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5417881 0.6455089 0.6318662 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 480.9602432288 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 = 480.9458534938 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.61D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r046-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 -0.009633 0.000404 0.000272 Ang= -1.11 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) = -462.045587324 A.U. after 14 cycles NFock= 14 Conv=0.80D-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 0.000028789 -0.000122954 -0.000246515 2 6 0.000098104 -0.000399942 0.000003443 3 1 0.000112886 -0.000230111 0.000123085 4 1 0.000144866 0.000149408 0.000004035 5 6 -0.000125718 0.000712053 -0.000545033 6 6 -0.000067591 -0.000066925 0.000098653 7 1 0.000071625 -0.000201027 0.000111362 8 1 0.000066716 -0.000147932 -0.000335243 9 6 0.000440210 0.000179716 -0.000029885 10 1 0.000031923 0.000357548 -0.000101402 11 1 0.000092280 0.000176145 0.000406002 12 6 -0.000822361 0.000588135 0.000161157 13 1 0.000089567 -0.000211296 -0.000492620 14 1 -0.000244327 -0.000100591 0.000119646 15 6 -0.000130377 -0.000053900 0.000002735 16 1 -0.000002904 -0.000155652 0.000128912 17 1 -0.000376693 0.000184681 0.000076127 18 1 0.000237925 0.000144345 0.000091344 19 8 -0.000035770 -0.000075563 0.000783672 20 1 -0.000092520 -0.000079666 -0.000517117 21 8 0.000144274 -0.000278945 -0.000028512 22 8 0.000339096 -0.000367530 0.000186155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000822361 RMS 0.000275788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000690438 RMS 0.000215189 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= -9.64D-05 DEPred=-1.07D-04 R= 9.02D-01 TightC=F SS= 1.41D+00 RLast= 7.98D-02 DXNew= 5.4250D-01 2.3929D-01 Trust test= 9.02D-01 RLast= 7.98D-02 DXMaxT set to 3.23D-01 ITU= 1 1 0 Eigenvalues --- 0.00227 0.00286 0.00304 0.00360 0.00460 Eigenvalues --- 0.00848 0.01128 0.03267 0.03739 0.04315 Eigenvalues --- 0.04752 0.04896 0.04964 0.05347 0.05508 Eigenvalues --- 0.05564 0.05571 0.05677 0.06010 0.06618 Eigenvalues --- 0.08048 0.08695 0.11700 0.11971 0.12455 Eigenvalues --- 0.13931 0.15724 0.15966 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16010 0.16259 0.16604 Eigenvalues --- 0.21705 0.21929 0.22698 0.26361 0.28503 Eigenvalues --- 0.29077 0.29213 0.30308 0.30651 0.33667 Eigenvalues --- 0.33855 0.33994 0.34193 0.34210 0.34242 Eigenvalues --- 0.34294 0.34323 0.34361 0.34409 0.34459 Eigenvalues --- 0.35534 0.37639 0.39267 0.53446 0.54680 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-9.84576030D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92123 0.07877 Iteration 1 RMS(Cart)= 0.00878346 RMS(Int)= 0.00002301 Iteration 2 RMS(Cart)= 0.00003652 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06419 0.00027 0.00004 0.00061 0.00065 2.06484 R2 2.06009 0.00027 0.00007 0.00054 0.00061 2.06070 R3 2.05812 0.00020 0.00004 0.00043 0.00047 2.05859 R4 2.88267 0.00067 -0.00018 0.00254 0.00236 2.88504 R5 2.90498 -0.00009 -0.00043 0.00074 0.00030 2.90528 R6 2.87462 0.00027 -0.00022 0.00137 0.00115 2.87577 R7 2.69820 -0.00027 0.00022 -0.00118 -0.00097 2.69723 R8 2.06624 0.00024 0.00006 0.00048 0.00054 2.06678 R9 2.06988 0.00036 0.00004 0.00085 0.00090 2.07078 R10 2.87884 0.00017 -0.00013 0.00085 0.00072 2.87956 R11 2.05875 0.00036 0.00005 0.00083 0.00088 2.05963 R12 2.06019 0.00043 0.00008 0.00096 0.00104 2.06123 R13 2.85846 0.00061 -0.00010 0.00208 0.00198 2.86044 R14 2.05832 0.00051 0.00002 0.00131 0.00133 2.05965 R15 2.05955 0.00015 0.00000 0.00040 0.00040 2.05994 R16 2.73377 -0.00066 0.00028 -0.00234 -0.00206 2.73170 R17 2.05983 0.00020 0.00005 0.00041 0.00046 2.06029 R18 2.05603 0.00041 0.00009 0.00085 0.00094 2.05697 R19 2.05758 0.00028 0.00005 0.00062 0.00067 2.05825 R20 1.81025 0.00052 0.00011 0.00060 0.00071 1.81096 R21 2.46042 -0.00047 0.00063 -0.00229 -0.00166 2.45876 A1 1.88144 -0.00008 0.00007 -0.00034 -0.00027 1.88116 A2 1.89277 -0.00002 0.00009 -0.00050 -0.00041 1.89236 A3 1.93323 0.00010 -0.00001 0.00068 0.00067 1.93390 A4 1.89547 -0.00002 0.00007 -0.00040 -0.00033 1.89514 A5 1.93810 0.00013 -0.00004 0.00092 0.00088 1.93898 A6 1.92153 -0.00011 -0.00016 -0.00041 -0.00057 1.92096 A7 1.90961 0.00003 0.00007 0.00022 0.00029 1.90990 A8 1.92595 0.00021 0.00028 0.00073 0.00101 1.92696 A9 1.91311 0.00007 0.00012 0.00191 0.00203 1.91514 A10 1.95597 -0.00030 -0.00016 -0.00270 -0.00286 1.95311 A11 1.91907 0.00005 -0.00008 0.00001 -0.00008 1.91899 A12 1.83896 -0.00005 -0.00023 -0.00009 -0.00032 1.83864 A13 1.89560 0.00018 -0.00009 -0.00006 -0.00015 1.89546 A14 1.87734 0.00017 0.00018 0.00042 0.00060 1.87794 A15 2.00593 -0.00069 -0.00062 -0.00161 -0.00223 2.00370 A16 1.85363 -0.00012 0.00025 -0.00031 -0.00007 1.85356 A17 1.91949 0.00020 0.00005 0.00008 0.00013 1.91962 A18 1.90543 0.00031 0.00029 0.00157 0.00186 1.90729 A19 1.91753 0.00001 0.00001 -0.00002 -0.00001 1.91752 A20 1.93004 -0.00003 0.00004 -0.00063 -0.00059 1.92945 A21 1.93639 -0.00006 -0.00025 0.00054 0.00029 1.93669 A22 1.87915 -0.00006 0.00005 -0.00091 -0.00086 1.87829 A23 1.90242 0.00006 0.00009 0.00056 0.00065 1.90307 A24 1.89712 0.00008 0.00007 0.00044 0.00051 1.89763 A25 1.95608 -0.00014 0.00022 -0.00075 -0.00053 1.95555 A26 1.95454 0.00018 0.00037 -0.00014 0.00023 1.95477 A27 1.94258 0.00015 -0.00048 0.00187 0.00139 1.94398 A28 1.91505 -0.00004 0.00031 -0.00127 -0.00096 1.91409 A29 1.87199 0.00012 -0.00001 0.00177 0.00177 1.87375 A30 1.81694 -0.00029 -0.00048 -0.00146 -0.00194 1.81500 A31 1.93129 -0.00002 -0.00009 -0.00007 -0.00017 1.93112 A32 1.93460 -0.00013 -0.00016 -0.00050 -0.00065 1.93395 A33 1.91747 0.00015 -0.00007 0.00133 0.00126 1.91873 A34 1.89926 0.00002 0.00006 -0.00055 -0.00049 1.89877 A35 1.89654 -0.00004 0.00011 -0.00028 -0.00017 1.89637 A36 1.88361 0.00002 0.00016 0.00006 0.00022 1.88383 A37 1.89808 0.00013 -0.00061 0.00226 0.00165 1.89973 A38 1.94860 -0.00059 -0.00118 0.00069 -0.00049 1.94811 D1 0.99541 0.00013 0.00043 -0.00146 -0.00103 0.99439 D2 -3.12792 -0.00009 0.00046 -0.00422 -0.00375 -3.13167 D3 -1.11023 0.00001 0.00041 -0.00279 -0.00237 -1.11261 D4 -1.09457 0.00009 0.00037 -0.00208 -0.00170 -1.09627 D5 1.06529 -0.00014 0.00041 -0.00484 -0.00443 1.06086 D6 3.08297 -0.00003 0.00036 -0.00341 -0.00305 3.07992 D7 3.08876 0.00010 0.00042 -0.00191 -0.00148 3.08728 D8 -1.03457 -0.00012 0.00046 -0.00467 -0.00421 -1.03878 D9 0.98311 -0.00001 0.00041 -0.00324 -0.00283 0.98028 D10 0.98876 0.00000 0.00061 -0.01133 -0.01072 0.97804 D11 -1.01048 -0.00003 0.00027 -0.01115 -0.01088 -1.02136 D12 -3.13635 -0.00009 0.00017 -0.01242 -0.01225 3.13459 D13 -1.15332 -0.00008 0.00031 -0.01058 -0.01027 -1.16359 D14 3.13063 -0.00011 -0.00003 -0.01040 -0.01043 3.12019 D15 1.00475 -0.00018 -0.00013 -0.01167 -0.01180 0.99295 D16 3.09077 0.00013 0.00075 -0.00883 -0.00808 3.08269 D17 1.09154 0.00010 0.00041 -0.00865 -0.00824 1.08329 D18 -1.03434 0.00004 0.00031 -0.00992 -0.00961 -1.04395 D19 -1.16192 0.00004 0.00115 0.00273 0.00387 -1.15805 D20 3.01247 0.00012 0.00124 0.00379 0.00504 3.01750 D21 0.93225 0.00008 0.00118 0.00319 0.00437 0.93662 D22 0.97087 0.00002 0.00133 0.00166 0.00298 0.97386 D23 -1.13792 0.00010 0.00142 0.00272 0.00415 -1.13378 D24 3.06505 0.00005 0.00136 0.00212 0.00348 3.06853 D25 3.05756 -0.00012 0.00099 0.00014 0.00114 3.05869 D26 0.94876 -0.00004 0.00109 0.00121 0.00230 0.95106 D27 -1.13145 -0.00009 0.00103 0.00060 0.00163 -1.12982 D28 0.93300 -0.00001 -0.00052 0.00438 0.00386 0.93686 D29 -1.16690 -0.00012 -0.00063 0.00291 0.00227 -1.16462 D30 3.00530 0.00025 -0.00026 0.00617 0.00591 3.01121 D31 0.89353 0.00000 0.00146 0.00004 0.00150 0.89503 D32 -1.17837 0.00008 0.00137 0.00157 0.00294 -1.17543 D33 2.99835 0.00004 0.00142 0.00108 0.00250 3.00085 D34 3.03886 -0.00012 0.00094 -0.00116 -0.00022 3.03864 D35 0.96697 -0.00003 0.00085 0.00036 0.00121 0.96818 D36 -1.13950 -0.00007 0.00089 -0.00012 0.00077 -1.13873 D37 -1.21704 0.00002 0.00143 -0.00059 0.00085 -1.21620 D38 2.99424 0.00011 0.00134 0.00094 0.00228 2.99652 D39 0.88778 0.00007 0.00139 0.00045 0.00184 0.88962 D40 -1.07060 0.00004 -0.00043 0.00068 0.00025 -1.07035 D41 1.09037 0.00003 0.00044 -0.00167 -0.00123 1.08914 D42 3.11619 -0.00013 -0.00024 -0.00238 -0.00262 3.11357 D43 1.04314 0.00006 -0.00051 0.00136 0.00085 1.04400 D44 -3.07907 0.00004 0.00035 -0.00099 -0.00063 -3.07970 D45 -1.05325 -0.00011 -0.00032 -0.00170 -0.00202 -1.05527 D46 3.08675 0.00007 -0.00036 0.00083 0.00047 3.08722 D47 -1.03546 0.00006 0.00050 -0.00152 -0.00102 -1.03648 D48 0.99036 -0.00010 -0.00018 -0.00223 -0.00240 0.98796 D49 1.32985 -0.00008 0.00098 -0.00644 -0.00546 1.32438 D50 -0.81557 -0.00009 0.00100 -0.00786 -0.00686 -0.82243 D51 -2.84468 0.00004 0.00088 -0.00650 -0.00562 -2.85031 Item Value Threshold Converged? Maximum Force 0.000690 0.000450 NO RMS Force 0.000215 0.000300 YES Maximum Displacement 0.040941 0.001800 NO RMS Displacement 0.008788 0.001200 NO Predicted change in Energy=-1.209225D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.831488 -1.161466 -1.505597 2 6 0 2.983517 -0.791600 -0.488736 3 1 0 3.114698 -1.655439 0.163727 4 1 0 3.898479 -0.200658 -0.470522 5 6 0 1.799918 0.061659 -0.039465 6 6 0 0.506244 -0.762302 -0.144910 7 1 0 0.625686 -1.676146 0.443977 8 1 0 0.401213 -1.082116 -1.187734 9 6 0 -0.756985 -0.026769 0.285434 10 1 0 -0.819508 0.933052 -0.227146 11 1 0 -0.737659 0.172242 1.357705 12 6 0 -1.992915 -0.839496 -0.035790 13 1 0 -2.094950 -1.023563 -1.105200 14 1 0 -2.009959 -1.787025 0.502874 15 6 0 2.027304 0.583350 1.371910 16 1 0 2.029745 -0.237527 2.089417 17 1 0 1.249853 1.291750 1.652228 18 1 0 2.985742 1.097728 1.427778 19 8 0 1.704894 1.224715 -0.861347 20 1 0 1.677922 0.953240 -1.780013 21 8 0 -3.194826 -0.166552 0.402601 22 8 0 -3.511403 0.814738 -0.390978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092666 0.000000 3 H 1.763763 1.090475 0.000000 4 H 1.770028 1.089357 1.770020 0.000000 5 C 2.170187 1.526696 2.172179 2.158374 0.000000 6 C 2.723520 2.501191 2.774343 3.453799 1.537408 7 H 2.988527 2.685469 2.504825 3.704666 2.152326 8 H 2.452258 2.690965 3.085150 3.677259 2.140822 9 C 4.168029 3.895594 4.202059 4.719645 2.578978 10 H 4.399001 4.183999 4.725573 4.858387 2.766937 11 H 4.766139 4.264444 4.427940 4.997524 2.898898 12 C 5.053598 4.997231 5.176222 5.941854 3.898419 13 H 4.944605 5.121001 5.399062 6.082859 4.181326 14 H 5.278721 5.187385 5.137553 6.194651 4.269301 15 C 3.459933 2.503364 2.766642 2.740533 1.521791 16 H 3.797443 2.804202 2.626000 3.169671 2.162053 17 H 4.300197 3.453934 3.791992 3.707907 2.162757 18 H 3.705730 2.691206 3.032224 2.474357 2.152306 19 O 2.716272 2.416452 3.366543 2.645043 1.427311 20 H 2.424459 2.533069 3.556355 2.824380 1.959414 21 O 6.399026 6.273522 6.487213 7.146921 5.019459 22 O 6.736470 6.691328 7.093285 7.479553 5.375948 6 7 8 9 10 6 C 0.000000 7 H 1.093693 0.000000 8 H 1.095807 1.750925 0.000000 9 C 1.523795 2.158091 2.150674 0.000000 10 H 2.153742 3.057270 2.544364 1.089910 0.000000 11 H 2.162988 2.471871 3.057728 1.090754 1.759910 12 C 2.502731 2.790561 2.667899 1.513682 2.134344 13 H 2.785072 3.198073 2.498213 2.172007 2.495210 14 H 2.793020 2.638634 3.028003 2.171572 3.057601 15 C 2.534787 2.816188 3.459729 3.050400 3.283841 16 H 2.754752 2.597784 3.755684 3.326354 3.854213 17 H 2.828743 3.264638 3.797474 2.762972 2.818326 18 H 3.475769 3.772546 4.274624 4.071541 4.152808 19 O 2.428638 3.359101 2.669753 2.990346 2.619137 20 H 2.643762 3.600972 2.474561 3.339949 2.940911 21 O 3.788483 4.108150 4.037191 2.444655 2.692183 22 O 4.323089 4.900730 4.420570 2.958461 2.699471 11 12 13 14 15 11 H 0.000000 12 C 2.130988 0.000000 13 H 3.055829 1.089922 0.000000 14 H 2.487611 1.090074 1.782134 0.000000 15 C 2.795395 4.490910 5.070623 4.761659 0.000000 16 H 2.891684 4.589190 5.276034 4.608392 1.090256 17 H 2.300053 4.231684 4.914447 4.628849 1.088503 18 H 3.837336 5.539123 6.060468 5.842454 1.089178 19 O 3.463807 4.314661 4.421881 4.973109 2.345791 20 H 4.036119 4.441987 4.312502 5.130408 3.192727 21 O 2.657945 1.445556 2.053695 2.009949 5.364005 22 O 3.341310 2.273424 2.428128 3.134083 5.817095 16 17 18 19 20 16 H 0.000000 17 H 1.771455 0.000000 18 H 1.770480 1.761060 0.000000 19 O 3.309182 2.555311 2.626174 0.000000 20 H 4.063765 3.475357 3.467159 0.958318 0.000000 21 O 5.490585 4.841836 6.391307 5.247899 5.455402 22 O 6.161489 5.203056 6.752840 5.253483 5.373797 21 22 21 O 0.000000 22 O 1.301122 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 -2.836241 1.214788 -1.442256 2 6 0 -2.980403 0.805603 -0.439408 3 1 0 -3.107657 1.643342 0.246986 4 1 0 -3.894605 0.213209 -0.437415 5 6 0 -1.792661 -0.062881 -0.032214 6 6 0 -0.500638 0.766232 -0.115110 7 1 0 -0.616671 1.656416 0.509608 8 1 0 -0.403612 1.126347 -1.145497 9 6 0 0.766472 0.016223 0.277151 10 1 0 0.826197 -0.922935 -0.272685 11 1 0 0.755244 -0.224210 1.341017 12 6 0 1.999176 0.842393 -0.021370 13 1 0 2.093148 1.067890 -1.083561 14 1 0 2.019222 1.768362 0.553472 15 6 0 -2.009120 -0.639160 1.359510 16 1 0 -2.007114 0.153296 2.108288 17 1 0 -1.228906 -1.356876 1.606467 18 1 0 -2.966596 -1.156564 1.402412 19 8 0 -1.702507 -1.193094 -0.899225 20 1 0 -1.682575 -0.886193 -1.806852 21 8 0 3.204967 0.154535 0.381807 22 8 0 3.516692 -0.794857 -0.451500 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5413534 0.6459164 0.6321202 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 480.9788439800 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 = 480.9644475485 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.61D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r046-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.006704 -0.000734 -0.000186 Ang= -0.77 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) = -462.045597716 A.U. after 14 cycles NFock= 14 Conv=0.45D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000034339 0.000013790 -0.000042320 2 6 -0.000077485 -0.000003773 0.000007665 3 1 -0.000024233 0.000006913 0.000049945 4 1 0.000029027 0.000076213 0.000007362 5 6 -0.000044089 0.000182102 -0.000139014 6 6 -0.000089500 -0.000135545 0.000044517 7 1 -0.000002906 -0.000030406 0.000032453 8 1 0.000021738 -0.000013253 -0.000039109 9 6 0.000035081 0.000038707 -0.000083248 10 1 -0.000015417 0.000052586 -0.000033892 11 1 -0.000025263 -0.000028918 0.000024423 12 6 -0.000092745 0.000128901 0.000035747 13 1 0.000028425 -0.000021654 -0.000074671 14 1 -0.000001143 -0.000032118 0.000031597 15 6 0.000059623 0.000029990 -0.000028464 16 1 -0.000000845 -0.000056573 0.000019247 17 1 0.000013499 0.000030892 -0.000027192 18 1 0.000053973 0.000007844 -0.000004372 19 8 0.000108336 -0.000030892 0.000298225 20 1 -0.000054025 -0.000111971 -0.000093794 21 8 0.000175906 -0.000516724 0.000347340 22 8 -0.000063618 0.000413889 -0.000332445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000516724 RMS 0.000123174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000530591 RMS 0.000073109 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= -1.04D-05 DEPred=-1.21D-05 R= 8.59D-01 TightC=F SS= 1.41D+00 RLast= 3.78D-02 DXNew= 5.4250D-01 1.1350D-01 Trust test= 8.59D-01 RLast= 3.78D-02 DXMaxT set to 3.23D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00262 0.00282 0.00308 0.00371 0.00459 Eigenvalues --- 0.00787 0.01097 0.03313 0.03733 0.04340 Eigenvalues --- 0.04754 0.04910 0.04920 0.05353 0.05500 Eigenvalues --- 0.05569 0.05571 0.05670 0.06020 0.06930 Eigenvalues --- 0.08081 0.08664 0.11708 0.11972 0.12430 Eigenvalues --- 0.13780 0.15865 0.15985 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16256 0.16461 0.16827 Eigenvalues --- 0.21682 0.22065 0.22863 0.26376 0.28164 Eigenvalues --- 0.29162 0.29485 0.29714 0.30579 0.33603 Eigenvalues --- 0.33781 0.33915 0.34079 0.34193 0.34241 Eigenvalues --- 0.34250 0.34308 0.34325 0.34370 0.34412 Eigenvalues --- 0.34767 0.37142 0.39173 0.53720 0.58130 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.12203652D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.85228 0.13881 0.00891 Iteration 1 RMS(Cart)= 0.00497692 RMS(Int)= 0.00000726 Iteration 2 RMS(Cart)= 0.00001462 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06484 0.00004 -0.00009 0.00029 0.00020 2.06503 R2 2.06070 0.00002 -0.00008 0.00023 0.00014 2.06084 R3 2.05859 0.00007 -0.00006 0.00029 0.00023 2.05881 R4 2.88504 -0.00014 -0.00037 0.00031 -0.00006 2.88498 R5 2.90528 0.00010 -0.00009 0.00041 0.00032 2.90560 R6 2.87577 -0.00002 -0.00020 0.00030 0.00011 2.87588 R7 2.69723 -0.00024 0.00017 -0.00085 -0.00069 2.69654 R8 2.06678 0.00004 -0.00007 0.00026 0.00018 2.06696 R9 2.07078 0.00004 -0.00013 0.00036 0.00023 2.07101 R10 2.87956 -0.00004 -0.00012 0.00009 -0.00003 2.87952 R11 2.05963 0.00006 -0.00012 0.00041 0.00029 2.05992 R12 2.06123 0.00002 -0.00014 0.00035 0.00021 2.06143 R13 2.86044 -0.00003 -0.00030 0.00052 0.00022 2.86066 R14 2.05965 0.00007 -0.00019 0.00058 0.00039 2.06004 R15 2.05994 0.00004 -0.00006 0.00022 0.00016 2.06010 R16 2.73170 -0.00014 0.00034 -0.00100 -0.00067 2.73104 R17 2.06029 0.00006 -0.00006 0.00027 0.00020 2.06049 R18 2.05697 0.00000 -0.00013 0.00028 0.00015 2.05713 R19 2.05825 0.00005 -0.00009 0.00032 0.00022 2.05847 R20 1.81096 0.00012 -0.00009 0.00038 0.00029 1.81125 R21 2.45876 0.00053 0.00032 0.00013 0.00045 2.45921 A1 1.88116 0.00005 0.00005 0.00027 0.00032 1.88149 A2 1.89236 0.00004 0.00007 0.00002 0.00010 1.89245 A3 1.93390 -0.00003 -0.00010 0.00005 -0.00005 1.93385 A4 1.89514 0.00005 0.00006 0.00011 0.00016 1.89530 A5 1.93898 -0.00005 -0.00013 0.00005 -0.00009 1.93890 A6 1.92096 -0.00005 0.00007 -0.00049 -0.00042 1.92054 A7 1.90990 -0.00007 -0.00003 -0.00034 -0.00038 1.90953 A8 1.92696 -0.00005 -0.00012 -0.00011 -0.00023 1.92673 A9 1.91514 0.00003 -0.00029 0.00035 0.00006 1.91521 A10 1.95311 0.00014 0.00040 0.00016 0.00056 1.95367 A11 1.91899 0.00000 0.00000 0.00016 0.00016 1.91916 A12 1.83864 -0.00004 0.00002 -0.00019 -0.00017 1.83847 A13 1.89546 0.00000 0.00001 0.00037 0.00038 1.89584 A14 1.87794 -0.00004 -0.00007 -0.00044 -0.00051 1.87743 A15 2.00370 0.00005 0.00026 -0.00046 -0.00020 2.00350 A16 1.85356 0.00001 0.00004 -0.00005 -0.00001 1.85355 A17 1.91962 0.00000 -0.00001 0.00047 0.00046 1.92008 A18 1.90729 -0.00002 -0.00024 0.00012 -0.00013 1.90716 A19 1.91752 0.00004 0.00000 0.00022 0.00022 1.91775 A20 1.92945 0.00003 0.00009 -0.00007 0.00002 1.92947 A21 1.93669 -0.00009 -0.00007 -0.00032 -0.00039 1.93630 A22 1.87829 0.00000 0.00013 -0.00004 0.00010 1.87838 A23 1.90307 0.00001 -0.00009 0.00015 0.00006 1.90313 A24 1.89763 0.00001 -0.00007 0.00007 0.00000 1.89763 A25 1.95555 -0.00004 0.00010 -0.00043 -0.00032 1.95523 A26 1.95477 0.00002 0.00001 0.00012 0.00012 1.95489 A27 1.94398 -0.00002 -0.00026 0.00040 0.00014 1.94412 A28 1.91409 0.00001 0.00018 -0.00029 -0.00012 1.91398 A29 1.87375 0.00004 -0.00026 0.00085 0.00059 1.87434 A30 1.81500 -0.00001 0.00023 -0.00062 -0.00039 1.81461 A31 1.93112 -0.00002 0.00001 -0.00016 -0.00014 1.93098 A32 1.93395 -0.00001 0.00008 -0.00022 -0.00014 1.93381 A33 1.91873 -0.00001 -0.00019 0.00027 0.00007 1.91880 A34 1.89877 0.00003 0.00008 0.00011 0.00019 1.89896 A35 1.89637 0.00001 0.00004 -0.00005 -0.00001 1.89635 A36 1.88383 0.00001 -0.00001 0.00005 0.00004 1.88387 A37 1.89973 -0.00014 -0.00031 -0.00019 -0.00051 1.89923 A38 1.94811 -0.00013 -0.00006 -0.00052 -0.00059 1.94753 D1 0.99439 -0.00004 0.00020 -0.00157 -0.00137 0.99302 D2 -3.13167 0.00005 0.00061 -0.00168 -0.00107 -3.13274 D3 -1.11261 -0.00001 0.00040 -0.00177 -0.00138 -1.11398 D4 -1.09627 -0.00005 0.00029 -0.00198 -0.00169 -1.09796 D5 1.06086 0.00004 0.00070 -0.00209 -0.00139 1.05947 D6 3.07992 -0.00002 0.00049 -0.00218 -0.00169 3.07823 D7 3.08728 -0.00004 0.00027 -0.00182 -0.00156 3.08572 D8 -1.03878 0.00005 0.00067 -0.00193 -0.00126 -1.04004 D9 0.98028 -0.00002 0.00046 -0.00203 -0.00156 0.97872 D10 0.97804 0.00000 0.00165 0.00565 0.00730 0.98534 D11 -1.02136 0.00001 0.00164 0.00574 0.00738 -1.01397 D12 3.13459 0.00004 0.00183 0.00623 0.00806 -3.14054 D13 -1.16359 0.00003 0.00155 0.00593 0.00748 -1.15611 D14 3.12019 0.00004 0.00154 0.00602 0.00756 3.12775 D15 0.99295 0.00007 0.00173 0.00651 0.00824 1.00119 D16 3.08269 -0.00001 0.00128 0.00597 0.00724 3.08994 D17 1.08329 0.00000 0.00126 0.00606 0.00733 1.09062 D18 -1.04395 0.00003 0.00146 0.00655 0.00800 -1.03595 D19 -1.15805 0.00000 -0.00044 -0.00171 -0.00216 -1.16020 D20 3.01750 -0.00001 -0.00060 -0.00160 -0.00221 3.01530 D21 0.93662 -0.00001 -0.00051 -0.00171 -0.00222 0.93440 D22 0.97386 -0.00003 -0.00029 -0.00212 -0.00241 0.97145 D23 -1.13378 -0.00005 -0.00045 -0.00201 -0.00246 -1.13624 D24 3.06853 -0.00004 -0.00036 -0.00211 -0.00247 3.06605 D25 3.05869 0.00002 -0.00006 -0.00196 -0.00201 3.05668 D26 0.95106 0.00000 -0.00022 -0.00185 -0.00207 0.94899 D27 -1.12982 0.00001 -0.00012 -0.00195 -0.00208 -1.13190 D28 0.93686 0.00003 -0.00063 0.00362 0.00299 0.93986 D29 -1.16462 0.00010 -0.00041 0.00372 0.00331 -1.16131 D30 3.01121 -0.00004 -0.00090 0.00356 0.00266 3.01387 D31 0.89503 -0.00002 -0.00006 -0.00298 -0.00304 0.89199 D32 -1.17543 -0.00006 -0.00028 -0.00303 -0.00331 -1.17875 D33 3.00085 -0.00004 -0.00021 -0.00286 -0.00307 2.99778 D34 3.03864 0.00002 0.00014 -0.00246 -0.00232 3.03632 D35 0.96818 -0.00002 -0.00008 -0.00251 -0.00259 0.96558 D36 -1.13873 0.00001 -0.00001 -0.00234 -0.00235 -1.14108 D37 -1.21620 0.00002 0.00004 -0.00218 -0.00214 -1.21834 D38 2.99652 -0.00002 -0.00018 -0.00223 -0.00242 2.99411 D39 0.88962 0.00000 -0.00011 -0.00206 -0.00217 0.88745 D40 -1.07035 0.00000 -0.00009 -0.00040 -0.00048 -1.07083 D41 1.08914 -0.00001 0.00023 -0.00102 -0.00079 1.08835 D42 3.11357 -0.00001 0.00036 -0.00147 -0.00111 3.11246 D43 1.04400 0.00000 -0.00018 -0.00023 -0.00041 1.04359 D44 -3.07970 -0.00001 0.00013 -0.00085 -0.00072 -3.08042 D45 -1.05527 -0.00001 0.00026 -0.00130 -0.00104 -1.05631 D46 3.08722 0.00001 -0.00011 -0.00015 -0.00026 3.08696 D47 -1.03648 0.00000 0.00021 -0.00077 -0.00057 -1.03704 D48 0.98796 0.00000 0.00033 -0.00122 -0.00089 0.98707 D49 1.32438 -0.00004 0.00092 -0.00487 -0.00395 1.32043 D50 -0.82243 -0.00001 0.00113 -0.00516 -0.00403 -0.82646 D51 -2.85031 -0.00003 0.00093 -0.00490 -0.00397 -2.85427 Item Value Threshold Converged? Maximum Force 0.000531 0.000450 NO RMS Force 0.000073 0.000300 YES Maximum Displacement 0.017732 0.001800 NO RMS Displacement 0.004978 0.001200 NO Predicted change in Energy=-2.181698D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.826513 -1.159882 -1.507955 2 6 0 2.982144 -0.790092 -0.491501 3 1 0 3.116972 -1.653807 0.160510 4 1 0 3.896335 -0.197639 -0.476728 5 6 0 1.799365 0.061698 -0.037416 6 6 0 0.506126 -0.763605 -0.140107 7 1 0 0.625186 -1.674757 0.453193 8 1 0 0.402740 -1.088301 -1.181716 9 6 0 -0.757877 -0.026190 0.284648 10 1 0 -0.818732 0.932345 -0.230856 11 1 0 -0.741511 0.175727 1.356536 12 6 0 -1.993100 -0.839702 -0.037851 13 1 0 -2.092039 -1.026271 -1.107328 14 1 0 -2.011598 -1.786131 0.502867 15 6 0 2.031297 0.581895 1.373834 16 1 0 2.034636 -0.239789 2.090576 17 1 0 1.255427 1.291114 1.656765 18 1 0 2.990659 1.095022 1.427615 19 8 0 1.700887 1.225500 -0.857201 20 1 0 1.668538 0.954607 -1.776026 21 8 0 -3.195884 -0.166304 0.396265 22 8 0 -3.507589 0.816377 -0.397909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092769 0.000000 3 H 1.764116 1.090551 0.000000 4 H 1.770270 1.089478 1.770284 0.000000 5 C 2.170201 1.526664 2.172146 2.158132 0.000000 6 C 2.722542 2.500968 2.774769 3.453570 1.537575 7 H 2.992831 2.688927 2.509003 3.707701 2.152828 8 H 2.446677 2.686755 3.080328 3.673620 2.140673 9 C 4.164917 3.895345 4.204640 4.719192 2.578941 10 H 4.392744 4.181074 4.725581 4.854809 2.765841 11 H 4.766545 4.267746 4.434587 5.000988 2.900372 12 C 5.048999 4.996130 5.178315 5.940564 3.898117 13 H 4.936650 5.116870 5.397686 6.078232 4.179883 14 H 5.276639 5.188288 5.141688 6.195691 4.269640 15 C 3.459893 2.503184 2.765720 2.740551 1.521849 16 H 3.797771 2.804946 2.626034 3.171553 2.162081 17 H 4.300133 3.453696 3.791661 3.707098 2.162772 18 H 3.705280 2.690117 3.029450 2.473407 2.152499 19 O 2.716719 2.416188 3.366221 2.643875 1.426948 20 H 2.425661 2.533681 3.556959 2.824699 1.958870 21 O 6.393943 6.272581 6.490023 7.145815 5.019221 22 O 6.727455 6.686265 7.092140 7.473455 5.372454 6 7 8 9 10 6 C 0.000000 7 H 1.093791 0.000000 8 H 1.095931 1.751097 0.000000 9 C 1.523779 2.158482 2.150659 0.000000 10 H 2.154003 3.057745 2.545415 1.090063 0.000000 11 H 2.163073 2.471474 3.057745 1.090863 1.760183 12 C 2.502475 2.791749 2.666511 1.513798 2.134606 13 H 2.784775 3.199855 2.496659 2.172038 2.495134 14 H 2.792474 2.639603 3.025528 2.171826 3.058004 15 C 2.535455 2.813753 3.460143 3.055419 3.289454 16 H 2.754391 2.593590 3.753792 3.332436 3.860654 17 H 2.830561 3.262236 3.800746 2.769727 2.827360 18 H 3.476370 3.770496 4.274673 4.076151 4.157937 19 O 2.428624 3.359428 2.672858 2.985979 2.612801 20 H 2.641910 3.601605 2.475666 3.331041 2.928235 21 O 3.788053 4.108436 4.036112 2.444579 2.692798 22 O 4.321194 4.899995 4.419596 2.955795 2.696537 11 12 13 14 15 11 H 0.000000 12 C 2.131170 0.000000 13 H 3.056035 1.090127 0.000000 14 H 2.488123 1.090159 1.782298 0.000000 15 C 2.802452 4.495505 5.073881 4.765620 0.000000 16 H 2.901459 4.594862 5.279639 4.613459 1.090364 17 H 2.306944 4.238518 4.920977 4.634045 1.088585 18 H 3.844379 5.543338 6.062973 5.846262 1.089297 19 O 3.459475 4.310677 4.418068 4.970136 2.345403 20 H 4.028392 4.432651 4.302671 5.123320 3.192512 21 O 2.657640 1.445203 2.053973 2.009411 5.370183 22 O 3.337618 2.272865 2.429487 3.134076 5.820079 16 17 18 19 20 16 H 0.000000 17 H 1.771728 0.000000 18 H 1.770654 1.761247 0.000000 19 O 3.308753 2.553971 2.626960 0.000000 20 H 4.063400 3.473897 3.468578 0.958472 0.000000 21 O 5.498584 4.850474 6.397495 5.242773 5.444070 22 O 6.166385 5.208972 6.755547 5.244669 5.358228 21 22 21 O 0.000000 22 O 1.301359 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 -2.829116 1.210119 -1.451197 2 6 0 -2.978414 0.803389 -0.447989 3 1 0 -3.110339 1.642635 0.235797 4 1 0 -3.891877 0.209634 -0.449486 5 6 0 -1.792104 -0.062861 -0.032077 6 6 0 -0.500358 0.767269 -0.112165 7 1 0 -0.616909 1.656077 0.514585 8 1 0 -0.403404 1.129784 -1.141849 9 6 0 0.766883 0.016488 0.278129 10 1 0 0.825735 -0.922576 -0.272265 11 1 0 0.756995 -0.224322 1.342034 12 6 0 1.999342 0.842760 -0.021710 13 1 0 2.091832 1.068248 -1.084244 14 1 0 2.020002 1.768908 0.552980 15 6 0 -2.015235 -0.634361 1.360626 16 1 0 -2.015251 0.160691 2.106806 17 1 0 -1.236977 -1.352423 1.613051 18 1 0 -2.973724 -1.150320 1.401261 19 8 0 -1.697191 -1.195936 -0.894235 20 1 0 -1.670499 -0.891746 -1.802764 21 8 0 3.205352 0.155535 0.380623 22 8 0 3.513446 -0.797200 -0.450586 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5401868 0.6463051 0.6324462 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 481.0159766100 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 = 481.0015800849 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.62D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r046-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001358 0.000348 0.000039 Ang= 0.16 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) = -462.045599459 A.U. after 13 cycles NFock= 13 Conv=0.75D-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 -0.000000377 0.000029391 0.000030195 2 6 -0.000000920 0.000013367 -0.000006908 3 1 -0.000023528 0.000026709 -0.000002893 4 1 -0.000013712 -0.000000897 0.000010776 5 6 -0.000024761 0.000026008 0.000011005 6 6 -0.000026978 -0.000050052 -0.000028870 7 1 0.000004982 0.000040494 -0.000020167 8 1 -0.000008876 0.000004165 0.000018719 9 6 0.000013724 0.000019567 0.000000680 10 1 -0.000001844 -0.000070687 0.000030221 11 1 -0.000010508 -0.000009193 -0.000027814 12 6 0.000035884 -0.000006958 0.000041108 13 1 0.000001749 0.000010866 0.000047541 14 1 0.000041354 -0.000001803 -0.000009835 15 6 -0.000009671 -0.000025454 0.000031006 16 1 0.000009499 0.000016635 -0.000013381 17 1 0.000005843 -0.000020769 -0.000023585 18 1 -0.000024231 -0.000012108 -0.000012480 19 8 0.000105229 -0.000019596 -0.000039136 20 1 -0.000033840 -0.000006226 0.000010673 21 8 0.000067619 -0.000267906 0.000157066 22 8 -0.000106636 0.000304448 -0.000203922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000304448 RMS 0.000066441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000380389 RMS 0.000043086 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= -1.74D-06 DEPred=-2.18D-06 R= 7.99D-01 TightC=F SS= 1.41D+00 RLast= 2.71D-02 DXNew= 5.4250D-01 8.1337D-02 Trust test= 7.99D-01 RLast= 2.71D-02 DXMaxT set to 3.23D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00270 0.00295 0.00329 0.00435 0.00457 Eigenvalues --- 0.00651 0.01054 0.03457 0.03734 0.04331 Eigenvalues --- 0.04758 0.04916 0.04959 0.05340 0.05499 Eigenvalues --- 0.05571 0.05576 0.05672 0.06024 0.06862 Eigenvalues --- 0.08071 0.08664 0.11691 0.11975 0.12436 Eigenvalues --- 0.13905 0.15845 0.15991 0.15996 0.16000 Eigenvalues --- 0.16000 0.16072 0.16217 0.16466 0.17184 Eigenvalues --- 0.21522 0.22064 0.22893 0.26404 0.28439 Eigenvalues --- 0.29165 0.29434 0.30468 0.30906 0.33596 Eigenvalues --- 0.33868 0.34011 0.34077 0.34199 0.34242 Eigenvalues --- 0.34251 0.34313 0.34366 0.34397 0.34576 Eigenvalues --- 0.35426 0.37347 0.39100 0.52546 0.58074 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.41000833D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.84530 0.14184 0.00860 0.00426 Iteration 1 RMS(Cart)= 0.00197412 RMS(Int)= 0.00000197 Iteration 2 RMS(Cart)= 0.00000216 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06503 -0.00004 -0.00004 0.00001 -0.00003 2.06501 R2 2.06084 -0.00003 -0.00003 0.00001 -0.00001 2.06083 R3 2.05881 -0.00001 -0.00004 0.00008 0.00004 2.05886 R4 2.88498 -0.00008 -0.00003 -0.00014 -0.00017 2.88480 R5 2.90560 0.00000 -0.00008 0.00022 0.00014 2.90574 R6 2.87588 -0.00004 -0.00004 0.00002 -0.00002 2.87585 R7 2.69654 -0.00001 0.00013 -0.00032 -0.00019 2.69635 R8 2.06696 -0.00004 -0.00003 -0.00002 -0.00005 2.06692 R9 2.07101 -0.00002 -0.00005 0.00008 0.00003 2.07104 R10 2.87952 -0.00003 -0.00001 -0.00005 -0.00006 2.87947 R11 2.05992 -0.00008 -0.00005 -0.00004 -0.00009 2.05983 R12 2.06143 -0.00003 -0.00004 0.00004 0.00000 2.06143 R13 2.86066 -0.00006 -0.00006 0.00000 -0.00007 2.86060 R14 2.06004 -0.00005 -0.00008 0.00008 0.00000 2.06005 R15 2.06010 0.00000 -0.00003 0.00007 0.00004 2.06014 R16 2.73104 0.00004 0.00014 -0.00024 -0.00010 2.73094 R17 2.06049 -0.00002 -0.00003 0.00005 0.00001 2.06050 R18 2.05713 -0.00002 -0.00003 0.00003 0.00000 2.05712 R19 2.05847 -0.00003 -0.00004 0.00005 0.00001 2.05848 R20 1.81125 -0.00001 -0.00005 0.00013 0.00008 1.81133 R21 2.45921 0.00038 -0.00001 0.00063 0.00061 2.45983 A1 1.88149 0.00002 -0.00004 0.00024 0.00019 1.88168 A2 1.89245 0.00001 0.00000 0.00008 0.00008 1.89253 A3 1.93385 -0.00001 0.00000 -0.00004 -0.00004 1.93381 A4 1.89530 0.00002 -0.00002 0.00011 0.00009 1.89539 A5 1.93890 -0.00003 0.00000 -0.00017 -0.00017 1.93873 A6 1.92054 -0.00001 0.00006 -0.00020 -0.00013 1.92041 A7 1.90953 0.00002 0.00006 -0.00013 -0.00007 1.90945 A8 1.92673 0.00000 0.00004 -0.00023 -0.00019 1.92654 A9 1.91521 -0.00004 -0.00003 -0.00019 -0.00022 1.91499 A10 1.95367 -0.00004 -0.00006 -0.00001 -0.00007 1.95360 A11 1.91916 0.00003 -0.00003 0.00042 0.00040 1.91955 A12 1.83847 0.00002 0.00002 0.00014 0.00016 1.83863 A13 1.89584 -0.00001 -0.00006 -0.00008 -0.00014 1.89570 A14 1.87743 0.00002 0.00008 0.00007 0.00015 1.87758 A15 2.00350 -0.00002 0.00003 -0.00015 -0.00012 2.00338 A16 1.85355 0.00000 0.00002 0.00001 0.00002 1.85357 A17 1.92008 0.00000 -0.00007 -0.00004 -0.00010 1.91997 A18 1.90716 0.00001 0.00001 0.00020 0.00021 1.90737 A19 1.91775 0.00000 -0.00003 0.00012 0.00008 1.91783 A20 1.92947 0.00001 0.00001 0.00006 0.00006 1.92953 A21 1.93630 -0.00001 0.00004 -0.00017 -0.00013 1.93617 A22 1.87838 0.00000 0.00000 0.00006 0.00006 1.87844 A23 1.90313 0.00000 -0.00001 0.00001 0.00000 1.90313 A24 1.89763 -0.00001 0.00000 -0.00007 -0.00007 1.89756 A25 1.95523 -0.00001 0.00007 -0.00031 -0.00024 1.95499 A26 1.95489 -0.00003 0.00000 -0.00010 -0.00010 1.95480 A27 1.94412 0.00003 -0.00007 0.00028 0.00022 1.94433 A28 1.91398 0.00001 0.00005 -0.00014 -0.00009 1.91389 A29 1.87434 -0.00002 -0.00011 0.00014 0.00003 1.87437 A30 1.81461 0.00002 0.00006 0.00017 0.00023 1.81484 A31 1.93098 0.00001 0.00002 0.00002 0.00004 1.93102 A32 1.93381 -0.00003 0.00002 -0.00020 -0.00018 1.93363 A33 1.91880 -0.00001 -0.00003 0.00000 -0.00004 1.91877 A34 1.89896 0.00001 -0.00002 0.00013 0.00011 1.89907 A35 1.89635 0.00000 0.00001 0.00000 0.00001 1.89636 A36 1.88387 0.00002 0.00000 0.00006 0.00006 1.88393 A37 1.89923 -0.00001 0.00002 -0.00015 -0.00013 1.89910 A38 1.94753 0.00008 0.00003 0.00015 0.00018 1.94770 D1 0.99302 0.00002 0.00025 0.00100 0.00125 0.99426 D2 -3.13274 -0.00001 0.00024 0.00074 0.00098 -3.13176 D3 -1.11398 0.00000 0.00027 0.00067 0.00094 -1.11304 D4 -1.09796 0.00002 0.00030 0.00084 0.00114 -1.09681 D5 1.05947 -0.00001 0.00029 0.00058 0.00087 1.06035 D6 3.07823 0.00000 0.00032 0.00051 0.00083 3.07906 D7 3.08572 0.00003 0.00028 0.00094 0.00122 3.08694 D8 -1.04004 -0.00001 0.00027 0.00068 0.00096 -1.03908 D9 0.97872 0.00000 0.00030 0.00062 0.00092 0.97964 D10 0.98534 0.00000 -0.00096 -0.00166 -0.00262 0.98273 D11 -1.01397 -0.00001 -0.00099 -0.00166 -0.00265 -1.01662 D12 -3.14054 -0.00002 -0.00108 -0.00187 -0.00295 3.13969 D13 -1.15611 0.00001 -0.00101 -0.00127 -0.00227 -1.15839 D14 3.12775 0.00000 -0.00104 -0.00127 -0.00231 3.12545 D15 1.00119 -0.00001 -0.00113 -0.00148 -0.00261 0.99858 D16 3.08994 -0.00002 -0.00098 -0.00171 -0.00268 3.08725 D17 1.09062 -0.00002 -0.00101 -0.00171 -0.00271 1.08791 D18 -1.03595 -0.00004 -0.00110 -0.00192 -0.00301 -1.03896 D19 -1.16020 -0.00001 0.00035 -0.00011 0.00024 -1.15997 D20 3.01530 -0.00001 0.00034 -0.00015 0.00019 3.01548 D21 0.93440 -0.00001 0.00035 -0.00010 0.00025 0.93466 D22 0.97145 -0.00001 0.00041 -0.00045 -0.00004 0.97141 D23 -1.13624 -0.00001 0.00040 -0.00049 -0.00009 -1.13633 D24 3.06605 -0.00001 0.00041 -0.00044 -0.00003 3.06603 D25 3.05668 0.00003 0.00035 0.00015 0.00050 3.05718 D26 0.94899 0.00002 0.00035 0.00010 0.00045 0.94944 D27 -1.13190 0.00003 0.00036 0.00016 0.00051 -1.13138 D28 0.93986 0.00003 -0.00054 0.00289 0.00235 0.94221 D29 -1.16131 0.00001 -0.00058 0.00291 0.00233 -1.15898 D30 3.01387 0.00002 -0.00050 0.00261 0.00211 3.01598 D31 0.89199 0.00002 0.00053 -0.00052 0.00001 0.89200 D32 -1.17875 0.00001 0.00055 -0.00070 -0.00015 -1.17890 D33 2.99778 0.00002 0.00052 -0.00054 -0.00002 2.99776 D34 3.03632 0.00000 0.00041 -0.00076 -0.00034 3.03598 D35 0.96558 -0.00001 0.00043 -0.00094 -0.00050 0.96508 D36 -1.14108 -0.00001 0.00040 -0.00077 -0.00037 -1.14145 D37 -1.21834 0.00000 0.00040 -0.00065 -0.00025 -1.21859 D38 2.99411 -0.00001 0.00042 -0.00083 -0.00042 2.99369 D39 0.88745 0.00000 0.00039 -0.00067 -0.00028 0.88716 D40 -1.07083 0.00000 0.00005 -0.00009 -0.00004 -1.07087 D41 1.08835 -0.00002 0.00016 -0.00058 -0.00042 1.08793 D42 3.11246 0.00002 0.00019 -0.00025 -0.00006 3.11241 D43 1.04359 0.00000 0.00003 -0.00004 -0.00002 1.04357 D44 -3.08042 -0.00002 0.00014 -0.00054 -0.00040 -3.08082 D45 -1.05631 0.00001 0.00017 -0.00020 -0.00003 -1.05634 D46 3.08696 0.00000 0.00001 -0.00001 0.00001 3.08697 D47 -1.03704 -0.00002 0.00013 -0.00050 -0.00037 -1.03741 D48 0.98707 0.00001 0.00016 -0.00017 -0.00001 0.98706 D49 1.32043 -0.00002 0.00073 -0.00334 -0.00260 1.31783 D50 -0.82646 -0.00001 0.00077 -0.00322 -0.00245 -0.82892 D51 -2.85427 -0.00002 0.00073 -0.00320 -0.00247 -2.85674 Item Value Threshold Converged? Maximum Force 0.000380 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.009158 0.001800 NO RMS Displacement 0.001974 0.001200 NO Predicted change in Energy=-5.165112D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.828290 -1.160211 -1.506957 2 6 0 2.982409 -0.790528 -0.490248 3 1 0 3.115586 -1.654197 0.162153 4 1 0 3.896820 -0.198418 -0.473880 5 6 0 1.799368 0.061827 -0.038220 6 6 0 0.506105 -0.763506 -0.141477 7 1 0 0.625601 -1.675320 0.450669 8 1 0 0.402218 -1.086968 -1.183439 9 6 0 -0.757626 -0.026749 0.285111 10 1 0 -0.818863 0.932532 -0.228854 11 1 0 -0.740771 0.173449 1.357314 12 6 0 -1.992899 -0.839883 -0.037989 13 1 0 -2.092166 -1.024656 -1.107749 14 1 0 -2.010715 -1.787321 0.501027 15 6 0 2.030023 0.582901 1.372901 16 1 0 2.032635 -0.238300 2.090208 17 1 0 1.253891 1.292376 1.654459 18 1 0 2.989379 1.095991 1.427208 19 8 0 1.702404 1.224880 -0.859070 20 1 0 1.669022 0.952977 -1.777606 21 8 0 -3.195656 -0.167580 0.397718 22 8 0 -3.506556 0.818517 -0.393063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092755 0.000000 3 H 1.764224 1.090545 0.000000 4 H 1.770324 1.089499 1.770354 0.000000 5 C 2.170079 1.526573 2.171939 2.157969 0.000000 6 C 2.722949 2.500890 2.773971 3.453514 1.537649 7 H 2.991567 2.687513 2.506734 3.706333 2.152771 8 H 2.448643 2.688081 3.081353 3.674947 2.140861 9 C 4.165938 3.895177 4.203033 4.719047 2.578878 10 H 4.394865 4.181737 4.724822 4.855589 2.765791 11 H 4.766643 4.266709 4.431726 4.999881 2.900393 12 C 5.050182 4.996064 5.176851 5.940561 3.897996 13 H 4.938484 5.117366 5.397190 6.078849 4.179518 14 H 5.276480 5.187245 5.139215 6.194678 4.269294 15 C 3.459660 2.502932 2.765676 2.739706 1.521835 16 H 3.797707 2.804600 2.625823 3.170383 2.162105 17 H 4.299821 3.453409 3.791462 3.706396 2.162628 18 H 3.704824 2.689915 3.029823 2.472465 2.152464 19 O 2.715886 2.415846 3.365868 2.643787 1.426846 20 H 2.425431 2.534183 3.557044 2.826392 1.958724 21 O 6.395391 6.272562 6.488243 7.145897 5.019257 22 O 6.729517 6.686190 7.090512 7.473330 5.371343 6 7 8 9 10 6 C 0.000000 7 H 1.093765 0.000000 8 H 1.095949 1.751104 0.000000 9 C 1.523747 2.158359 2.150800 0.000000 10 H 2.154000 3.057632 2.545712 1.090013 0.000000 11 H 2.163090 2.471219 3.057859 1.090863 1.760180 12 C 2.502312 2.791645 2.666400 1.513763 2.134536 13 H 2.784402 3.199732 2.496309 2.171836 2.494863 14 H 2.792024 2.639175 3.024924 2.171743 3.057914 15 C 2.535445 2.814689 3.460215 3.053842 3.286946 16 H 2.754370 2.594775 3.754365 3.329968 3.857452 17 H 2.830410 3.263599 3.800038 2.767925 2.823591 18 H 3.476370 3.771105 4.274832 4.074921 4.155955 19 O 2.428939 3.359476 2.672142 2.987888 2.615229 20 H 2.641136 3.600261 2.473702 3.332159 2.930634 21 O 3.787994 4.108295 4.036091 2.444689 2.692951 22 O 4.320595 4.899574 4.419738 2.954828 2.695118 11 12 13 14 15 11 H 0.000000 12 C 2.131088 0.000000 13 H 3.055857 1.090129 0.000000 14 H 2.488093 1.090182 1.782261 0.000000 15 C 2.800928 4.494311 5.072505 4.765048 0.000000 16 H 2.898008 4.593043 5.278188 4.612336 1.090371 17 H 2.306289 4.237045 4.918793 4.633853 1.088583 18 H 3.843174 5.542337 6.061786 5.845703 1.089299 19 O 3.462220 4.311923 4.418259 4.970963 2.345457 20 H 4.030197 4.432863 4.301891 5.122682 3.192643 21 O 2.657741 1.445150 2.053948 2.009557 5.368606 22 O 3.336091 2.273220 2.430754 3.134857 5.816172 16 17 18 19 20 16 H 0.000000 17 H 1.771804 0.000000 18 H 1.770667 1.761286 0.000000 19 O 3.308805 2.554124 2.626783 0.000000 20 H 4.063415 3.473700 3.469096 0.958516 0.000000 21 O 5.495866 4.848643 6.396180 5.244945 5.445436 22 O 6.161667 5.203724 6.751855 5.245528 5.359258 21 22 21 O 0.000000 22 O 1.301684 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 -2.831669 1.213245 -1.446190 2 6 0 -2.978785 0.804539 -0.443479 3 1 0 -3.108674 1.642307 0.242496 4 1 0 -3.892420 0.211009 -0.444004 5 6 0 -1.791903 -0.062973 -0.032189 6 6 0 -0.500243 0.767459 -0.111958 7 1 0 -0.616894 1.655671 0.515572 8 1 0 -0.403470 1.130882 -1.141357 9 6 0 0.767036 0.016546 0.277837 10 1 0 0.825989 -0.922182 -0.273021 11 1 0 0.757355 -0.224749 1.341634 12 6 0 1.999295 0.843162 -0.021703 13 1 0 2.091418 1.069060 -1.084184 14 1 0 2.019569 1.769199 0.553222 15 6 0 -2.012829 -0.638224 1.359306 16 1 0 -2.011688 0.154788 2.107664 17 1 0 -1.234109 -1.356955 1.608370 18 1 0 -2.971249 -1.154312 1.400019 19 8 0 -1.698990 -1.193475 -0.897765 20 1 0 -1.671865 -0.886413 -1.805360 21 8 0 3.205589 0.156222 0.380074 22 8 0 3.512435 -0.798323 -0.450027 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5396494 0.6464260 0.6324962 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 481.0218112949 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 = 481.0074126790 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.61D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r046-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000993 -0.000142 0.000014 Ang= -0.11 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) = -462.045600084 A.U. after 13 cycles NFock= 13 Conv=0.37D-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 0.000005905 0.000011931 0.000026712 2 6 0.000033385 -0.000001787 -0.000002718 3 1 -0.000000915 0.000016034 -0.000015475 4 1 -0.000020063 -0.000021612 -0.000007214 5 6 0.000004169 -0.000056643 0.000037205 6 6 0.000011441 0.000014575 -0.000002998 7 1 0.000002816 0.000029406 -0.000014027 8 1 -0.000001097 0.000012026 0.000029045 9 6 -0.000010449 -0.000005308 0.000001819 10 1 -0.000002201 -0.000037013 0.000013556 11 1 0.000001312 -0.000010513 -0.000033149 12 6 0.000041813 0.000020575 -0.000037136 13 1 -0.000006675 0.000001156 0.000038413 14 1 0.000004357 0.000025041 -0.000006667 15 6 -0.000024141 0.000004574 0.000017332 16 1 0.000002573 0.000022103 -0.000017436 17 1 0.000020293 -0.000016958 -0.000001378 18 1 -0.000027530 -0.000012947 -0.000010190 19 8 0.000019847 0.000004197 -0.000074057 20 1 -0.000024192 0.000017661 0.000049891 21 8 -0.000030315 -0.000059296 0.000049770 22 8 -0.000000333 0.000042799 -0.000041297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074057 RMS 0.000025315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057967 RMS 0.000015904 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= -6.25D-07 DEPred=-5.17D-07 R= 1.21D+00 Trust test= 1.21D+00 RLast= 1.05D-02 DXMaxT set to 3.23D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00270 0.00293 0.00336 0.00435 0.00448 Eigenvalues --- 0.00522 0.01008 0.03454 0.03736 0.04424 Eigenvalues --- 0.04769 0.04912 0.04977 0.05366 0.05506 Eigenvalues --- 0.05574 0.05586 0.05674 0.06026 0.07070 Eigenvalues --- 0.08074 0.08662 0.11757 0.11989 0.12443 Eigenvalues --- 0.13920 0.15925 0.15991 0.15993 0.16000 Eigenvalues --- 0.16003 0.16050 0.16437 0.16508 0.17144 Eigenvalues --- 0.21412 0.22146 0.23799 0.26360 0.28461 Eigenvalues --- 0.29183 0.29776 0.30541 0.30944 0.33671 Eigenvalues --- 0.33851 0.33997 0.34197 0.34231 0.34248 Eigenvalues --- 0.34299 0.34319 0.34365 0.34486 0.34580 Eigenvalues --- 0.35796 0.37429 0.39318 0.54289 0.54573 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-5.60705549D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.14719 -0.12654 -0.02662 0.00410 0.00187 Iteration 1 RMS(Cart)= 0.00043695 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06501 -0.00003 0.00000 -0.00008 -0.00008 2.06493 R2 2.06083 -0.00002 0.00000 -0.00006 -0.00006 2.06077 R3 2.05886 -0.00003 0.00001 -0.00008 -0.00007 2.05879 R4 2.88480 0.00001 -0.00005 0.00010 0.00005 2.88485 R5 2.90574 -0.00003 0.00002 -0.00007 -0.00005 2.90568 R6 2.87585 -0.00002 -0.00001 -0.00003 -0.00004 2.87581 R7 2.69635 0.00003 -0.00003 0.00003 0.00000 2.69635 R8 2.06692 -0.00003 -0.00001 -0.00009 -0.00010 2.06682 R9 2.07104 -0.00003 0.00001 -0.00008 -0.00007 2.07097 R10 2.87947 -0.00001 -0.00002 -0.00002 -0.00004 2.87943 R11 2.05983 -0.00004 -0.00001 -0.00010 -0.00011 2.05971 R12 2.06143 -0.00003 0.00000 -0.00009 -0.00009 2.06135 R13 2.86060 -0.00003 -0.00002 -0.00005 -0.00007 2.86053 R14 2.06005 -0.00004 0.00000 -0.00008 -0.00008 2.05997 R15 2.06014 -0.00003 0.00001 -0.00007 -0.00006 2.06009 R16 2.73094 0.00002 -0.00001 -0.00001 -0.00002 2.73091 R17 2.06050 -0.00003 0.00000 -0.00007 -0.00007 2.06043 R18 2.05712 -0.00003 0.00000 -0.00006 -0.00007 2.05706 R19 2.05848 -0.00003 0.00000 -0.00008 -0.00008 2.05840 R20 1.81133 -0.00005 0.00002 -0.00008 -0.00006 1.81127 R21 2.45983 0.00006 0.00012 0.00010 0.00023 2.46005 A1 1.88168 0.00000 0.00004 -0.00002 0.00002 1.88170 A2 1.89253 -0.00001 0.00002 -0.00007 -0.00006 1.89247 A3 1.93381 0.00000 -0.00001 -0.00004 -0.00005 1.93376 A4 1.89539 -0.00001 0.00002 0.00000 0.00002 1.89541 A5 1.93873 0.00000 -0.00003 0.00004 0.00001 1.93874 A6 1.92041 0.00001 -0.00003 0.00008 0.00005 1.92046 A7 1.90945 0.00001 -0.00002 0.00007 0.00005 1.90951 A8 1.92654 0.00000 -0.00003 0.00007 0.00004 1.92658 A9 1.91499 0.00000 -0.00004 0.00003 -0.00001 1.91498 A10 1.95360 -0.00001 0.00001 -0.00009 -0.00007 1.95353 A11 1.91955 -0.00001 0.00006 -0.00009 -0.00003 1.91952 A12 1.83863 0.00000 0.00002 0.00000 0.00002 1.83865 A13 1.89570 -0.00001 -0.00001 -0.00009 -0.00010 1.89560 A14 1.87758 0.00000 0.00001 -0.00001 0.00000 1.87757 A15 2.00338 0.00003 -0.00002 0.00012 0.00010 2.00347 A16 1.85357 0.00001 0.00001 0.00001 0.00002 1.85359 A17 1.91997 0.00000 -0.00001 0.00001 0.00001 1.91998 A18 1.90737 -0.00001 0.00002 -0.00005 -0.00002 1.90735 A19 1.91783 0.00000 0.00002 0.00002 0.00004 1.91787 A20 1.92953 -0.00001 0.00001 -0.00005 -0.00004 1.92950 A21 1.93617 0.00001 -0.00003 0.00005 0.00002 1.93619 A22 1.87844 0.00000 0.00002 0.00003 0.00005 1.87848 A23 1.90313 -0.00001 0.00000 -0.00005 -0.00005 1.90308 A24 1.89756 0.00000 -0.00001 -0.00001 -0.00002 1.89754 A25 1.95499 0.00000 -0.00003 0.00005 0.00002 1.95500 A26 1.95480 -0.00002 0.00000 -0.00013 -0.00014 1.95466 A27 1.94433 0.00004 0.00002 0.00025 0.00027 1.94460 A28 1.91389 0.00000 0.00000 -0.00006 -0.00006 1.91382 A29 1.87437 -0.00002 0.00001 -0.00001 0.00000 1.87436 A30 1.81484 -0.00001 0.00003 -0.00011 -0.00008 1.81476 A31 1.93102 0.00000 0.00000 0.00002 0.00002 1.93105 A32 1.93363 0.00001 -0.00003 0.00007 0.00004 1.93367 A33 1.91877 -0.00001 -0.00001 -0.00009 -0.00011 1.91866 A34 1.89907 0.00000 0.00002 0.00001 0.00004 1.89910 A35 1.89636 0.00000 0.00000 0.00000 0.00000 1.89636 A36 1.88393 0.00000 0.00001 -0.00001 0.00001 1.88394 A37 1.89910 0.00001 -0.00005 0.00009 0.00003 1.89913 A38 1.94770 -0.00003 -0.00001 -0.00014 -0.00015 1.94756 D1 0.99426 0.00000 0.00017 -0.00010 0.00007 0.99434 D2 -3.13176 0.00000 0.00016 -0.00011 0.00005 -3.13171 D3 -1.11304 0.00000 0.00013 -0.00004 0.00009 -1.11295 D4 -1.09681 0.00000 0.00015 -0.00008 0.00007 -1.09674 D5 1.06035 0.00000 0.00014 -0.00009 0.00005 1.06039 D6 3.07906 0.00001 0.00011 -0.00003 0.00009 3.07915 D7 3.08694 0.00000 0.00017 -0.00016 0.00001 3.08695 D8 -1.03908 0.00000 0.00015 -0.00017 -0.00002 -1.03910 D9 0.97964 0.00000 0.00013 -0.00011 0.00002 0.97966 D10 0.98273 0.00000 -0.00016 0.00013 -0.00003 0.98270 D11 -1.01662 0.00000 -0.00017 0.00017 0.00001 -1.01661 D12 3.13969 0.00000 -0.00019 0.00016 -0.00003 3.13967 D13 -1.15839 0.00000 -0.00011 0.00004 -0.00007 -1.15846 D14 3.12545 0.00000 -0.00012 0.00008 -0.00004 3.12541 D15 0.99858 0.00000 -0.00015 0.00008 -0.00007 0.99851 D16 3.08725 0.00000 -0.00018 0.00015 -0.00003 3.08722 D17 1.08791 0.00000 -0.00019 0.00019 0.00000 1.08791 D18 -1.03896 0.00000 -0.00021 0.00018 -0.00003 -1.03899 D19 -1.15997 0.00000 -0.00001 0.00041 0.00040 -1.15956 D20 3.01548 0.00000 -0.00002 0.00033 0.00032 3.01580 D21 0.93466 0.00000 -0.00001 0.00036 0.00035 0.93501 D22 0.97141 0.00001 -0.00004 0.00049 0.00045 0.97186 D23 -1.13633 0.00001 -0.00005 0.00042 0.00037 -1.13596 D24 3.06603 0.00001 -0.00004 0.00044 0.00040 3.06643 D25 3.05718 0.00000 0.00005 0.00034 0.00039 3.05757 D26 0.94944 0.00000 0.00004 0.00026 0.00030 0.94974 D27 -1.13138 0.00000 0.00005 0.00029 0.00033 -1.13105 D28 0.94221 0.00001 0.00037 0.00177 0.00214 0.94435 D29 -1.15898 0.00001 0.00038 0.00172 0.00211 -1.15687 D30 3.01598 0.00002 0.00032 0.00187 0.00220 3.01818 D31 0.89200 0.00000 -0.00004 -0.00009 -0.00013 0.89187 D32 -1.17890 0.00000 -0.00008 -0.00011 -0.00019 -1.17908 D33 2.99776 0.00000 -0.00005 -0.00011 -0.00015 2.99761 D34 3.03598 0.00000 -0.00007 -0.00011 -0.00018 3.03579 D35 0.96508 0.00000 -0.00011 -0.00013 -0.00024 0.96484 D36 -1.14145 0.00000 -0.00009 -0.00012 -0.00021 -1.14166 D37 -1.21859 0.00000 -0.00005 -0.00012 -0.00017 -1.21877 D38 2.99369 0.00000 -0.00009 -0.00014 -0.00023 2.99346 D39 0.88716 0.00000 -0.00006 -0.00013 -0.00020 0.88696 D40 -1.07087 0.00000 -0.00003 -0.00002 -0.00004 -1.07091 D41 1.08793 0.00000 -0.00006 -0.00016 -0.00022 1.08771 D42 3.11241 0.00000 -0.00002 -0.00022 -0.00024 3.11217 D43 1.04357 0.00000 -0.00003 0.00001 -0.00001 1.04355 D44 -3.08082 0.00000 -0.00006 -0.00013 -0.00019 -3.08101 D45 -1.05634 0.00000 -0.00002 -0.00019 -0.00021 -1.05655 D46 3.08697 0.00000 -0.00002 0.00002 0.00000 3.08697 D47 -1.03741 0.00000 -0.00005 -0.00012 -0.00017 -1.03759 D48 0.98706 0.00000 -0.00001 -0.00018 -0.00019 0.98687 D49 1.31783 0.00000 -0.00041 -0.00077 -0.00118 1.31665 D50 -0.82892 -0.00001 -0.00038 -0.00099 -0.00137 -0.83028 D51 -2.85674 0.00000 -0.00039 -0.00086 -0.00126 -2.85800 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.003309 0.001800 NO RMS Displacement 0.000437 0.001200 YES Predicted change in Energy=-9.873278D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.828465 -1.160301 -1.506781 2 6 0 2.982538 -0.790639 -0.490104 3 1 0 3.115633 -1.654274 0.162307 4 1 0 3.896952 -0.198598 -0.473748 5 6 0 1.799459 0.061776 -0.038200 6 6 0 0.506176 -0.763475 -0.141430 7 1 0 0.625703 -1.675183 0.450779 8 1 0 0.402317 -1.087016 -1.183331 9 6 0 -0.757587 -0.026746 0.285046 10 1 0 -0.818795 0.932517 -0.228827 11 1 0 -0.740846 0.173316 1.357230 12 6 0 -1.992816 -0.839803 -0.038252 13 1 0 -2.091995 -1.024461 -1.107997 14 1 0 -2.010483 -1.787315 0.500578 15 6 0 2.029967 0.582956 1.372882 16 1 0 2.032917 -0.238186 2.090201 17 1 0 1.253672 1.292195 1.654453 18 1 0 2.989139 1.096318 1.427043 19 8 0 1.702549 1.224747 -0.859173 20 1 0 1.667271 0.952699 -1.777559 21 8 0 -3.195789 -0.167945 0.397507 22 8 0 -3.505950 0.819235 -0.392410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092713 0.000000 3 H 1.764180 1.090514 0.000000 4 H 1.770225 1.089464 1.770316 0.000000 5 C 2.170036 1.526599 2.171946 2.158002 0.000000 6 C 2.722991 2.500936 2.773995 3.453531 1.537620 7 H 2.991539 2.687444 2.506673 3.706227 2.152634 8 H 2.448711 2.688111 3.081332 3.674951 2.140807 9 C 4.165977 3.895244 4.203064 4.719114 2.578916 10 H 4.394947 4.181825 4.724849 4.855684 2.765823 11 H 4.766663 4.266783 4.431744 4.999997 2.900485 12 C 5.050153 4.996072 5.176856 5.940552 3.897973 13 H 4.938462 5.117358 5.397196 6.078799 4.179449 14 H 5.276178 5.187010 5.138988 6.194442 4.269084 15 C 3.459625 2.502973 2.765748 2.739799 1.521814 16 H 3.797561 2.804453 2.625710 3.170177 2.162076 17 H 4.299780 3.453447 3.791448 3.706566 2.162611 18 H 3.704790 2.690000 3.030068 2.472638 2.152337 19 O 2.715794 2.415856 3.365857 2.643836 1.426845 20 H 2.426203 2.535092 3.557688 2.827876 1.958720 21 O 6.395523 6.272744 6.488339 7.146117 5.019473 22 O 6.729428 6.685934 7.090227 7.472988 5.370900 6 7 8 9 10 6 C 0.000000 7 H 1.093714 0.000000 8 H 1.095912 1.751044 0.000000 9 C 1.523729 2.158310 2.150740 0.000000 10 H 2.153967 3.057537 2.545723 1.089953 0.000000 11 H 2.163013 2.471044 3.057729 1.090818 1.760124 12 C 2.502286 2.791711 2.666267 1.513728 2.134423 13 H 2.784396 3.199860 2.496233 2.171785 2.494743 14 H 2.791773 2.639039 3.024495 2.171590 3.057718 15 C 2.535342 2.814503 3.460098 3.053782 3.286809 16 H 2.754459 2.594786 3.754381 3.330196 3.857550 17 H 2.830146 3.263205 3.799798 2.767679 2.823337 18 H 3.476211 3.770960 4.274652 4.074726 4.155610 19 O 2.428886 3.359340 2.672064 2.987933 2.615322 20 H 2.640134 3.599461 2.472580 3.330704 2.929078 21 O 3.788094 4.108333 4.036100 2.444874 2.693216 22 O 4.320314 4.899351 4.419717 2.954341 2.694512 11 12 13 14 15 11 H 0.000000 12 C 2.131011 0.000000 13 H 3.055752 1.090087 0.000000 14 H 2.487952 1.090150 1.782163 0.000000 15 C 2.800974 4.494255 5.072389 4.764907 0.000000 16 H 2.898334 4.593341 5.278408 4.612568 1.090334 17 H 2.306151 4.236785 4.918487 4.633521 1.088548 18 H 3.843123 5.542160 6.061523 5.845503 1.089259 19 O 3.462387 4.311844 4.418078 4.970719 2.345457 20 H 4.029065 4.431082 4.299948 5.120884 3.192732 21 O 2.657870 1.445138 2.053905 2.009460 5.368774 22 O 3.335304 2.273194 2.431162 3.134956 5.815365 16 17 18 19 20 16 H 0.000000 17 H 1.771769 0.000000 18 H 1.770604 1.761229 0.000000 19 O 3.308794 2.554282 2.626517 0.000000 20 H 4.063430 3.473475 3.469501 0.958482 0.000000 21 O 5.496318 4.848672 6.396221 5.245240 5.443905 22 O 6.161213 5.202629 6.750805 5.245071 5.357114 21 22 21 O 0.000000 22 O 1.301804 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 -2.831844 1.213755 -1.445528 2 6 0 -2.978876 0.804692 -0.442996 3 1 0 -3.108709 1.642166 0.243300 4 1 0 -3.892487 0.211189 -0.443732 5 6 0 -1.791908 -0.062972 -0.032178 6 6 0 -0.500268 0.767466 -0.111641 7 1 0 -0.616979 1.655332 0.516279 8 1 0 -0.403561 1.131351 -1.140843 9 6 0 0.767085 0.016501 0.277740 10 1 0 0.826043 -0.922006 -0.273373 11 1 0 0.757550 -0.225052 1.341434 12 6 0 1.999254 0.843216 -0.021719 13 1 0 2.091258 1.069397 -1.084106 14 1 0 2.019345 1.769122 0.553366 15 6 0 -2.012633 -0.638853 1.359066 16 1 0 -2.011852 0.153822 2.107728 17 1 0 -1.233712 -1.357404 1.607868 18 1 0 -2.970845 -1.155267 1.399448 19 8 0 -1.699014 -1.193062 -0.898292 20 1 0 -1.670024 -0.885522 -1.805632 21 8 0 3.205804 0.156627 0.379849 22 8 0 3.511945 -0.798714 -0.449787 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5395865 0.6464696 0.6325204 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 481.0271717105 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 = 481.0127725866 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.61D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r046-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000157 -0.000006 -0.000004 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) = -462.045600215 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000001723 0.000001813 0.000003835 2 6 0.000003175 0.000008936 0.000003889 3 1 0.000001900 -0.000000263 -0.000002043 4 1 -0.000006171 -0.000004947 -0.000001677 5 6 -0.000009573 -0.000046879 0.000027544 6 6 0.000015377 0.000014548 -0.000006823 7 1 -0.000001534 -0.000001175 -0.000001210 8 1 -0.000001927 -0.000001269 0.000003778 9 6 -0.000017834 -0.000003942 0.000005013 10 1 0.000002828 0.000000913 0.000001621 11 1 0.000000474 0.000000202 -0.000005204 12 6 0.000035553 -0.000015483 -0.000014595 13 1 -0.000007632 0.000000237 0.000008133 14 1 -0.000002384 0.000001048 -0.000000159 15 6 -0.000009030 0.000008411 -0.000005789 16 1 0.000001447 0.000003925 -0.000004656 17 1 0.000005063 -0.000003356 0.000003072 18 1 -0.000003050 0.000001493 -0.000000104 19 8 0.000019574 0.000023382 -0.000031717 20 1 -0.000014187 0.000004670 0.000014859 21 8 -0.000023618 0.000041682 -0.000022224 22 8 0.000009826 -0.000033949 0.000024457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046879 RMS 0.000014202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042554 RMS 0.000006570 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= -1.31D-07 DEPred=-9.87D-08 R= 1.33D+00 Trust test= 1.33D+00 RLast= 4.57D-03 DXMaxT set to 3.23D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00270 0.00285 0.00326 0.00386 0.00447 Eigenvalues --- 0.00465 0.00933 0.03449 0.03735 0.04418 Eigenvalues --- 0.04778 0.04921 0.05006 0.05383 0.05506 Eigenvalues --- 0.05572 0.05580 0.05677 0.06031 0.07132 Eigenvalues --- 0.08089 0.08680 0.11758 0.12007 0.12442 Eigenvalues --- 0.13850 0.15900 0.15981 0.16000 0.16000 Eigenvalues --- 0.16013 0.16084 0.16486 0.16537 0.17286 Eigenvalues --- 0.21630 0.22456 0.23620 0.26551 0.28336 Eigenvalues --- 0.29175 0.29776 0.30134 0.31414 0.33669 Eigenvalues --- 0.33884 0.33992 0.34198 0.34230 0.34246 Eigenvalues --- 0.34295 0.34317 0.34359 0.34477 0.34644 Eigenvalues --- 0.35374 0.37475 0.39485 0.53877 0.62512 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.01858166D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.31011 -0.30556 -0.01067 0.00388 0.00224 Iteration 1 RMS(Cart)= 0.00026459 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06493 0.00000 -0.00003 0.00000 -0.00003 2.06490 R2 2.06077 0.00000 -0.00002 0.00001 -0.00001 2.06076 R3 2.05879 -0.00001 -0.00002 -0.00001 -0.00003 2.05875 R4 2.88485 0.00000 0.00001 -0.00002 -0.00001 2.88484 R5 2.90568 -0.00001 -0.00002 -0.00002 -0.00004 2.90564 R6 2.87581 0.00000 -0.00002 -0.00001 -0.00003 2.87579 R7 2.69635 0.00003 0.00001 0.00006 0.00007 2.69641 R8 2.06682 0.00000 -0.00003 0.00002 -0.00002 2.06680 R9 2.07097 0.00000 -0.00003 0.00001 -0.00001 2.07096 R10 2.87943 0.00000 -0.00001 0.00000 -0.00001 2.87942 R11 2.05971 0.00000 -0.00004 0.00002 -0.00002 2.05969 R12 2.06135 0.00000 -0.00003 0.00000 -0.00003 2.06132 R13 2.86053 -0.00001 -0.00003 -0.00001 -0.00004 2.86049 R14 2.05997 -0.00001 -0.00003 0.00000 -0.00003 2.05994 R15 2.06009 0.00000 -0.00002 0.00001 -0.00001 2.06008 R16 2.73091 0.00002 0.00000 0.00002 0.00002 2.73094 R17 2.06043 -0.00001 -0.00002 0.00000 -0.00003 2.06041 R18 2.05706 -0.00001 -0.00002 0.00000 -0.00003 2.05703 R19 2.05840 0.00000 -0.00003 0.00001 -0.00001 2.05839 R20 1.81127 -0.00002 -0.00002 -0.00001 -0.00003 1.81123 R21 2.46005 -0.00004 0.00007 -0.00007 0.00000 2.46006 A1 1.88170 0.00000 0.00001 0.00000 0.00001 1.88171 A2 1.89247 0.00000 -0.00002 -0.00001 -0.00003 1.89244 A3 1.93376 0.00000 -0.00002 -0.00001 -0.00003 1.93373 A4 1.89541 0.00000 0.00001 0.00001 0.00001 1.89543 A5 1.93874 0.00000 0.00000 0.00003 0.00003 1.93876 A6 1.92046 0.00000 0.00002 -0.00001 0.00001 1.92046 A7 1.90951 0.00000 0.00002 -0.00002 0.00000 1.90950 A8 1.92658 0.00000 0.00001 0.00000 0.00001 1.92659 A9 1.91498 0.00000 -0.00001 -0.00004 -0.00005 1.91493 A10 1.95353 0.00000 -0.00002 0.00007 0.00005 1.95358 A11 1.91952 0.00000 -0.00001 0.00005 0.00004 1.91956 A12 1.83865 0.00000 0.00001 -0.00006 -0.00005 1.83860 A13 1.89560 0.00000 -0.00003 0.00001 -0.00002 1.89558 A14 1.87757 0.00000 0.00000 0.00002 0.00002 1.87759 A15 2.00347 0.00001 0.00004 0.00004 0.00007 2.00355 A16 1.85359 0.00000 0.00001 -0.00004 -0.00004 1.85356 A17 1.91998 0.00000 0.00000 -0.00002 -0.00002 1.91996 A18 1.90735 0.00000 -0.00001 -0.00001 -0.00002 1.90733 A19 1.91787 0.00000 0.00001 -0.00001 0.00001 1.91788 A20 1.92950 0.00000 -0.00001 0.00001 0.00000 1.92949 A21 1.93619 -0.00001 0.00001 -0.00005 -0.00004 1.93615 A22 1.87848 0.00000 0.00002 -0.00002 -0.00001 1.87848 A23 1.90308 0.00000 -0.00002 0.00006 0.00005 1.90312 A24 1.89754 0.00000 -0.00001 0.00001 0.00000 1.89754 A25 1.95500 0.00001 0.00001 0.00006 0.00006 1.95507 A26 1.95466 0.00000 -0.00004 0.00004 -0.00001 1.95465 A27 1.94460 -0.00001 0.00008 -0.00005 0.00003 1.94463 A28 1.91382 0.00000 -0.00002 0.00000 -0.00002 1.91381 A29 1.87436 0.00000 -0.00001 -0.00005 -0.00006 1.87431 A30 1.81476 0.00000 -0.00002 -0.00001 -0.00002 1.81473 A31 1.93105 0.00000 0.00001 -0.00003 -0.00002 1.93102 A32 1.93367 0.00001 0.00001 0.00004 0.00006 1.93373 A33 1.91866 0.00000 -0.00004 0.00001 -0.00003 1.91863 A34 1.89910 0.00000 0.00001 0.00000 0.00001 1.89912 A35 1.89636 0.00000 0.00000 -0.00001 -0.00001 1.89635 A36 1.88394 0.00000 0.00000 -0.00001 -0.00001 1.88393 A37 1.89913 0.00000 0.00001 0.00000 0.00001 1.89914 A38 1.94756 0.00000 -0.00004 0.00001 -0.00003 1.94753 D1 0.99434 0.00000 0.00004 0.00004 0.00008 0.99441 D2 -3.13171 0.00000 0.00003 0.00011 0.00014 -3.13157 D3 -1.11295 0.00000 0.00005 0.00001 0.00006 -1.11289 D4 -1.09674 0.00000 0.00004 0.00003 0.00007 -1.09667 D5 1.06039 0.00000 0.00004 0.00009 0.00013 1.06053 D6 3.07915 0.00000 0.00005 0.00000 0.00005 3.07920 D7 3.08695 0.00000 0.00002 0.00001 0.00003 3.08698 D8 -1.03910 0.00000 0.00002 0.00008 0.00009 -1.03901 D9 0.97966 0.00000 0.00003 -0.00002 0.00001 0.97967 D10 0.98270 0.00000 -0.00004 0.00000 -0.00004 0.98266 D11 -1.01661 0.00000 -0.00003 0.00004 0.00000 -1.01661 D12 3.13967 0.00000 -0.00004 0.00001 -0.00003 3.13963 D13 -1.15846 0.00000 -0.00005 -0.00002 -0.00008 -1.15854 D14 3.12541 0.00000 -0.00004 0.00001 -0.00004 3.12538 D15 0.99851 0.00000 -0.00006 -0.00002 -0.00007 0.99844 D16 3.08722 0.00000 -0.00005 -0.00002 -0.00007 3.08715 D17 1.08791 0.00000 -0.00004 0.00001 -0.00003 1.08788 D18 -1.03899 0.00000 -0.00005 -0.00002 -0.00007 -1.03906 D19 -1.15956 0.00000 0.00013 0.00026 0.00039 -1.15917 D20 3.01580 0.00000 0.00010 0.00026 0.00036 3.01616 D21 0.93501 0.00000 0.00011 0.00024 0.00035 0.93535 D22 0.97186 0.00000 0.00015 0.00028 0.00043 0.97229 D23 -1.13596 0.00000 0.00012 0.00027 0.00039 -1.13557 D24 3.06643 0.00000 0.00013 0.00025 0.00038 3.06681 D25 3.05757 0.00000 0.00013 0.00034 0.00047 3.05804 D26 0.94974 0.00000 0.00010 0.00033 0.00043 0.95018 D27 -1.13105 0.00000 0.00011 0.00031 0.00043 -1.13063 D28 0.94435 0.00001 0.00065 0.00095 0.00160 0.94595 D29 -1.15687 0.00001 0.00064 0.00097 0.00161 -1.15526 D30 3.01818 0.00001 0.00066 0.00090 0.00156 3.01973 D31 0.89187 0.00000 -0.00002 0.00003 0.00000 0.89188 D32 -1.17908 0.00000 -0.00004 0.00005 0.00001 -1.17907 D33 2.99761 0.00000 -0.00003 0.00007 0.00004 2.99764 D34 3.03579 0.00000 -0.00004 0.00005 0.00001 3.03580 D35 0.96484 0.00000 -0.00006 0.00008 0.00001 0.96485 D36 -1.14166 0.00000 -0.00005 0.00010 0.00004 -1.14162 D37 -1.21877 0.00000 -0.00004 -0.00002 -0.00006 -1.21883 D38 2.99346 0.00000 -0.00006 0.00001 -0.00005 2.99341 D39 0.88696 0.00000 -0.00005 0.00003 -0.00003 0.88694 D40 -1.07091 0.00000 -0.00001 0.00003 0.00001 -1.07090 D41 1.08771 0.00000 -0.00006 0.00010 0.00004 1.08775 D42 3.11217 0.00000 -0.00006 0.00008 0.00002 3.11219 D43 1.04355 0.00000 0.00000 0.00003 0.00003 1.04358 D44 -3.08101 0.00000 -0.00005 0.00010 0.00005 -3.08096 D45 -1.05655 0.00000 -0.00005 0.00009 0.00003 -1.05652 D46 3.08697 0.00000 0.00000 0.00004 0.00004 3.08702 D47 -1.03759 0.00000 -0.00005 0.00012 0.00007 -1.03752 D48 0.98687 0.00000 -0.00005 0.00010 0.00005 0.98692 D49 1.31665 0.00000 -0.00034 -0.00009 -0.00043 1.31622 D50 -0.83028 0.00000 -0.00039 -0.00010 -0.00049 -0.83077 D51 -2.85800 0.00000 -0.00036 -0.00007 -0.00044 -2.85843 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002220 0.001800 NO RMS Displacement 0.000265 0.001200 YES Predicted change in Energy=-2.686809D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.828504 -1.160308 -1.506710 2 6 0 2.982549 -0.790739 -0.490009 3 1 0 3.115539 -1.654425 0.162348 4 1 0 3.896996 -0.198784 -0.473591 5 6 0 1.799516 0.061754 -0.038154 6 6 0 0.506202 -0.763402 -0.141437 7 1 0 0.625681 -1.675122 0.450747 8 1 0 0.402348 -1.086949 -1.183328 9 6 0 -0.757582 -0.026702 0.285008 10 1 0 -0.818780 0.932570 -0.228825 11 1 0 -0.740887 0.173323 1.357185 12 6 0 -1.992734 -0.839814 -0.038352 13 1 0 -2.091902 -1.024512 -1.108075 14 1 0 -2.010387 -1.787310 0.500497 15 6 0 2.030031 0.582993 1.372891 16 1 0 2.033327 -0.238159 2.090174 17 1 0 1.253603 1.292009 1.654599 18 1 0 2.989064 1.096611 1.426920 19 8 0 1.702782 1.224753 -0.859170 20 1 0 1.666096 0.952642 -1.777464 21 8 0 -3.195801 -0.168041 0.397319 22 8 0 -3.505669 0.819426 -0.392357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092699 0.000000 3 H 1.764170 1.090509 0.000000 4 H 1.770179 1.089446 1.770306 0.000000 5 C 2.170002 1.526593 2.171955 2.157987 0.000000 6 C 2.722975 2.500909 2.773959 3.453491 1.537599 7 H 2.991505 2.687375 2.506591 3.706140 2.152592 8 H 2.448712 2.688097 3.081279 3.674932 2.140798 9 C 4.165973 3.895252 4.203046 4.719129 2.578955 10 H 4.394975 4.181879 4.724873 4.855761 2.765890 11 H 4.766656 4.266792 4.431739 5.000016 2.900528 12 C 5.050062 4.995983 5.176710 5.940477 3.897946 13 H 4.938395 5.117295 5.397056 6.078758 4.179454 14 H 5.276066 5.186874 5.138786 6.194306 4.269021 15 C 3.459589 2.502963 2.765824 2.739750 1.521800 16 H 3.797399 2.804231 2.625549 3.169811 2.162036 17 H 4.299773 3.453468 3.791450 3.706641 2.162629 18 H 3.704814 2.690121 3.030402 2.472718 2.152301 19 O 2.715708 2.415841 3.365865 2.643805 1.426881 20 H 2.426738 2.535737 3.558167 2.828919 1.958744 21 O 6.395480 6.272728 6.488264 7.146131 5.019525 22 O 6.729255 6.685741 7.089995 7.472803 5.370708 6 7 8 9 10 6 C 0.000000 7 H 1.093705 0.000000 8 H 1.095904 1.751008 0.000000 9 C 1.523723 2.158281 2.150714 0.000000 10 H 2.153959 3.057507 2.545719 1.089942 0.000000 11 H 2.162995 2.471009 3.057691 1.090803 1.760100 12 C 2.502228 2.791604 2.666170 1.513708 2.134431 13 H 2.784370 3.199762 2.496167 2.171800 2.494813 14 H 2.791717 2.638923 3.024411 2.171565 3.057709 15 C 2.535354 2.814540 3.460103 3.053851 3.286856 16 H 2.754647 2.595005 3.754511 3.330543 3.857834 17 H 2.830030 3.263038 3.799725 2.767607 2.823341 18 H 3.476204 3.771074 4.274626 4.074697 4.155488 19 O 2.428931 3.359361 2.672110 2.988089 2.615527 20 H 2.639460 3.598963 2.471839 3.329733 2.928018 21 O 3.788079 4.108269 4.036027 2.444893 2.693257 22 O 4.320117 4.899147 4.419559 2.954105 2.694238 11 12 13 14 15 11 H 0.000000 12 C 2.130984 0.000000 13 H 3.055742 1.090071 0.000000 14 H 2.487895 1.090146 1.782136 0.000000 15 C 2.801082 4.494288 5.072435 4.764912 0.000000 16 H 2.898767 4.593668 5.278699 4.612870 1.090319 17 H 2.306058 4.236680 4.918439 4.633334 1.088533 18 H 3.843157 5.542119 6.061484 5.845492 1.089251 19 O 3.462550 4.311962 4.418232 4.970799 2.345430 20 H 4.028266 4.429949 4.298811 5.119860 3.192777 21 O 2.657908 1.445150 2.053861 2.009449 5.368902 22 O 3.335021 2.273185 2.431275 3.134984 5.815150 16 17 18 19 20 16 H 0.000000 17 H 1.771753 0.000000 18 H 1.770579 1.761205 0.000000 19 O 3.308777 2.554471 2.626243 0.000000 20 H 4.063433 3.473381 3.469733 0.958464 0.000000 21 O 5.496768 4.848680 6.396248 5.245451 5.442761 22 O 6.161324 5.202310 6.750419 5.245013 5.355690 21 22 21 O 0.000000 22 O 1.301805 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 -2.831790 1.213913 -1.445378 2 6 0 -2.978815 0.804830 -0.442868 3 1 0 -3.108566 1.642279 0.243466 4 1 0 -3.892455 0.211404 -0.443628 5 6 0 -1.791898 -0.062949 -0.032170 6 6 0 -0.500231 0.767414 -0.111563 7 1 0 -0.616916 1.655222 0.516427 8 1 0 -0.403506 1.131420 -1.140713 9 6 0 0.767138 0.016443 0.277733 10 1 0 0.826105 -0.922013 -0.273444 11 1 0 0.757624 -0.225191 1.341394 12 6 0 1.999232 0.843257 -0.021661 13 1 0 2.091250 1.069596 -1.083997 14 1 0 2.019288 1.769081 0.553547 15 6 0 -2.012661 -0.639045 1.358964 16 1 0 -2.012251 0.153556 2.107683 17 1 0 -1.233608 -1.357402 1.607851 18 1 0 -2.970733 -1.155720 1.399123 19 8 0 -1.699153 -1.192968 -0.898452 20 1 0 -1.668734 -0.885265 -1.805671 21 8 0 3.205869 0.156719 0.379773 22 8 0 3.511746 -0.798824 -0.449729 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5395191 0.6464867 0.6325289 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 481.0293850122 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 = 481.0149857109 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.61D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r046-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000050 0.000003 0.000004 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) = -462.045600253 A.U. after 12 cycles NFock= 12 Conv=0.27D-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 0.000000834 -0.000001325 -0.000002791 2 6 -0.000000726 0.000004174 0.000002245 3 1 0.000002046 -0.000003253 0.000001842 4 1 0.000001955 0.000001649 -0.000000082 5 6 -0.000006516 -0.000020611 0.000011466 6 6 0.000012510 0.000012468 -0.000001532 7 1 0.000000199 -0.000005757 0.000001861 8 1 0.000000178 -0.000002910 -0.000003473 9 6 -0.000008777 -0.000004565 0.000001707 10 1 -0.000000719 0.000006391 -0.000002007 11 1 0.000000428 0.000002281 0.000003399 12 6 0.000016713 -0.000014714 -0.000004975 13 1 -0.000001316 -0.000000718 -0.000004015 14 1 -0.000001866 -0.000001855 0.000000675 15 6 -0.000004082 0.000003711 -0.000007844 16 1 0.000000406 -0.000002496 0.000002981 17 1 -0.000002299 0.000002224 0.000002987 18 1 0.000002199 0.000002748 0.000000100 19 8 0.000007591 0.000014915 -0.000001258 20 1 -0.000007426 -0.000002345 -0.000004997 21 8 -0.000018283 0.000045862 -0.000021575 22 8 0.000006952 -0.000035875 0.000025286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045862 RMS 0.000010388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043832 RMS 0.000005195 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= -3.75D-08 DEPred=-2.69D-08 R= 1.40D+00 Trust test= 1.40D+00 RLast= 3.14D-03 DXMaxT set to 3.23D-01 ITU= 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00251 0.00280 0.00301 0.00367 0.00444 Eigenvalues --- 0.00459 0.00828 0.03452 0.03738 0.04360 Eigenvalues --- 0.04752 0.04921 0.05004 0.05352 0.05508 Eigenvalues --- 0.05571 0.05581 0.05673 0.06030 0.07187 Eigenvalues --- 0.08082 0.08682 0.11730 0.12015 0.12448 Eigenvalues --- 0.13842 0.15862 0.15989 0.16000 0.16013 Eigenvalues --- 0.16017 0.16082 0.16398 0.16524 0.17341 Eigenvalues --- 0.21591 0.22310 0.23947 0.26580 0.28101 Eigenvalues --- 0.29164 0.29821 0.30137 0.31466 0.33672 Eigenvalues --- 0.33870 0.34005 0.34197 0.34226 0.34263 Eigenvalues --- 0.34289 0.34335 0.34373 0.34470 0.34683 Eigenvalues --- 0.36806 0.38576 0.39119 0.53254 0.62604 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.80121 -0.93189 0.07366 0.04826 0.00876 Iteration 1 RMS(Cart)= 0.00027610 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06490 0.00000 -0.00001 0.00001 0.00000 2.06490 R2 2.06076 0.00000 0.00000 0.00001 0.00001 2.06077 R3 2.05875 0.00000 -0.00002 0.00002 0.00000 2.05875 R4 2.88484 0.00000 -0.00001 0.00001 0.00000 2.88485 R5 2.90564 -0.00001 -0.00004 -0.00002 -0.00006 2.90558 R6 2.87579 0.00000 -0.00001 -0.00001 -0.00002 2.87576 R7 2.69641 0.00001 0.00007 -0.00001 0.00007 2.69648 R8 2.06680 0.00001 0.00000 0.00001 0.00001 2.06681 R9 2.07096 0.00000 -0.00001 0.00002 0.00001 2.07097 R10 2.87942 0.00001 0.00000 0.00003 0.00003 2.87945 R11 2.05969 0.00001 0.00000 0.00001 0.00001 2.05970 R12 2.06132 0.00000 -0.00001 0.00001 0.00000 2.06132 R13 2.86049 0.00000 -0.00002 0.00000 -0.00002 2.86047 R14 2.05994 0.00000 -0.00002 0.00002 0.00000 2.05994 R15 2.06008 0.00000 0.00000 0.00000 0.00000 2.06008 R16 2.73094 0.00002 0.00003 0.00005 0.00008 2.73102 R17 2.06041 0.00000 -0.00002 0.00002 0.00001 2.06041 R18 2.05703 0.00000 -0.00001 0.00002 0.00000 2.05703 R19 2.05839 0.00000 0.00000 0.00001 0.00000 2.05839 R20 1.81123 0.00001 -0.00003 0.00003 0.00001 1.81124 R21 2.46006 -0.00004 -0.00007 -0.00001 -0.00007 2.45998 A1 1.88171 0.00000 -0.00001 0.00001 0.00000 1.88171 A2 1.89244 0.00000 -0.00002 0.00000 -0.00002 1.89242 A3 1.93373 0.00000 -0.00001 0.00000 -0.00001 1.93373 A4 1.89543 0.00000 0.00000 0.00000 0.00000 1.89543 A5 1.93876 0.00000 0.00003 -0.00001 0.00002 1.93879 A6 1.92046 0.00000 0.00001 -0.00001 0.00000 1.92046 A7 1.90950 0.00000 0.00000 0.00002 0.00002 1.90952 A8 1.92659 0.00000 0.00001 0.00000 0.00001 1.92660 A9 1.91493 0.00000 -0.00002 -0.00001 -0.00003 1.91490 A10 1.95358 0.00000 0.00005 -0.00001 0.00004 1.95362 A11 1.91956 0.00000 0.00001 -0.00002 0.00000 1.91955 A12 1.83860 0.00000 -0.00005 0.00001 -0.00004 1.83856 A13 1.89558 0.00000 0.00000 -0.00001 -0.00001 1.89556 A14 1.87759 0.00000 0.00001 0.00000 0.00001 1.87760 A15 2.00355 0.00000 0.00006 -0.00001 0.00005 2.00360 A16 1.85356 0.00000 -0.00003 -0.00001 -0.00004 1.85352 A17 1.91996 0.00000 -0.00002 0.00001 -0.00001 1.91995 A18 1.90733 0.00000 -0.00002 0.00001 -0.00001 1.90732 A19 1.91788 0.00000 -0.00001 0.00001 0.00001 1.91788 A20 1.92949 0.00000 0.00000 0.00000 0.00000 1.92950 A21 1.93615 0.00000 -0.00003 0.00002 0.00000 1.93615 A22 1.87848 0.00000 -0.00001 -0.00001 -0.00002 1.87846 A23 1.90312 0.00000 0.00004 -0.00003 0.00001 1.90313 A24 1.89754 0.00000 0.00001 0.00000 0.00000 1.89755 A25 1.95507 0.00000 0.00007 -0.00002 0.00005 1.95511 A26 1.95465 0.00000 0.00002 -0.00001 0.00001 1.95466 A27 1.94463 -0.00001 -0.00002 -0.00001 -0.00003 1.94460 A28 1.91381 0.00000 0.00000 0.00001 0.00001 1.91382 A29 1.87431 0.00000 -0.00005 0.00002 -0.00003 1.87428 A30 1.81473 0.00000 -0.00002 0.00001 0.00000 1.81473 A31 1.93102 0.00000 -0.00002 0.00002 -0.00001 1.93102 A32 1.93373 0.00000 0.00005 0.00000 0.00005 1.93377 A33 1.91863 0.00000 0.00000 -0.00003 -0.00003 1.91860 A34 1.89912 0.00000 0.00000 0.00000 0.00000 1.89912 A35 1.89635 0.00000 -0.00001 0.00000 -0.00001 1.89634 A36 1.88393 0.00000 -0.00001 0.00001 0.00000 1.88392 A37 1.89914 0.00000 0.00001 -0.00003 -0.00002 1.89912 A38 1.94753 0.00000 -0.00001 0.00003 0.00002 1.94755 D1 0.99441 0.00000 -0.00001 0.00006 0.00006 0.99447 D2 -3.13157 0.00000 0.00006 0.00007 0.00013 -3.13144 D3 -1.11289 0.00000 0.00000 0.00007 0.00007 -1.11283 D4 -1.09667 0.00000 -0.00001 0.00005 0.00005 -1.09663 D5 1.06053 0.00000 0.00006 0.00006 0.00012 1.06064 D6 3.07920 0.00000 0.00000 0.00006 0.00006 3.07926 D7 3.08698 0.00000 -0.00003 0.00006 0.00003 3.08701 D8 -1.03901 0.00000 0.00003 0.00006 0.00010 -1.03891 D9 0.97967 0.00000 -0.00003 0.00007 0.00004 0.97971 D10 0.98266 0.00000 0.00006 0.00007 0.00013 0.98279 D11 -1.01661 0.00000 0.00009 0.00009 0.00017 -1.01644 D12 3.13963 0.00000 0.00007 0.00007 0.00015 3.13978 D13 -1.15854 0.00000 0.00001 0.00006 0.00007 -1.15846 D14 3.12538 0.00000 0.00004 0.00008 0.00012 3.12549 D15 0.99844 0.00000 0.00003 0.00006 0.00009 0.99853 D16 3.08715 0.00000 0.00004 0.00007 0.00010 3.08725 D17 1.08788 0.00000 0.00007 0.00008 0.00015 1.08803 D18 -1.03906 0.00000 0.00005 0.00007 0.00012 -1.03894 D19 -1.15917 0.00000 0.00027 0.00004 0.00031 -1.15886 D20 3.01616 0.00000 0.00025 0.00002 0.00028 3.01643 D21 0.93535 0.00000 0.00024 0.00003 0.00027 0.93562 D22 0.97229 0.00000 0.00031 0.00006 0.00037 0.97265 D23 -1.13557 0.00000 0.00029 0.00005 0.00034 -1.13524 D24 3.06681 0.00000 0.00028 0.00005 0.00033 3.06714 D25 3.05804 0.00000 0.00032 0.00004 0.00036 3.05840 D26 0.95018 0.00000 0.00030 0.00003 0.00033 0.95051 D27 -1.13063 0.00000 0.00029 0.00004 0.00032 -1.13030 D28 0.94595 0.00000 0.00084 0.00038 0.00122 0.94717 D29 -1.15526 0.00000 0.00085 0.00036 0.00122 -1.15405 D30 3.01973 0.00000 0.00082 0.00038 0.00120 3.02093 D31 0.89188 0.00000 0.00005 0.00010 0.00014 0.89202 D32 -1.17907 0.00000 0.00007 0.00009 0.00016 -1.17891 D33 2.99764 0.00000 0.00008 0.00008 0.00016 2.99780 D34 3.03580 0.00000 0.00007 0.00008 0.00016 3.03596 D35 0.96485 0.00000 0.00009 0.00008 0.00018 0.96503 D36 -1.14162 0.00000 0.00010 0.00007 0.00017 -1.14144 D37 -1.21883 0.00000 0.00001 0.00009 0.00010 -1.21873 D38 2.99341 0.00000 0.00003 0.00009 0.00012 2.99353 D39 0.88694 0.00000 0.00004 0.00008 0.00012 0.88706 D40 -1.07090 0.00000 0.00002 0.00007 0.00009 -1.07081 D41 1.08775 0.00000 0.00009 0.00005 0.00014 1.08789 D42 3.11219 0.00000 0.00006 0.00006 0.00012 3.11231 D43 1.04358 0.00000 0.00003 0.00008 0.00011 1.04368 D44 -3.08096 0.00000 0.00009 0.00006 0.00016 -3.08080 D45 -1.05652 0.00000 0.00007 0.00007 0.00013 -1.05638 D46 3.08702 0.00000 0.00004 0.00005 0.00009 3.08710 D47 -1.03752 0.00000 0.00010 0.00003 0.00014 -1.03738 D48 0.98692 0.00000 0.00008 0.00004 0.00011 0.98704 D49 1.31622 0.00000 -0.00001 0.00020 0.00019 1.31641 D50 -0.83077 0.00000 -0.00004 0.00021 0.00018 -0.83060 D51 -2.85843 0.00000 -0.00001 0.00019 0.00018 -2.85825 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001884 0.001800 NO RMS Displacement 0.000276 0.001200 YES Predicted change in Energy=-1.126193D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.828527 -1.160183 -1.506786 2 6 0 2.982577 -0.790774 -0.490028 3 1 0 3.115534 -1.654569 0.162200 4 1 0 3.897049 -0.198864 -0.473535 5 6 0 1.799578 0.061718 -0.038073 6 6 0 0.506244 -0.763341 -0.141412 7 1 0 0.625648 -1.675063 0.450795 8 1 0 0.402437 -1.086937 -1.183298 9 6 0 -0.757571 -0.026601 0.284926 10 1 0 -0.818791 0.932607 -0.229036 11 1 0 -0.740881 0.173591 1.357074 12 6 0 -1.992692 -0.839788 -0.038311 13 1 0 -2.091848 -1.024752 -1.107989 14 1 0 -2.010395 -1.787143 0.500784 15 6 0 2.030153 0.582892 1.372974 16 1 0 2.033775 -0.238330 2.090181 17 1 0 1.253611 1.291700 1.654892 18 1 0 2.989076 1.096729 1.426888 19 8 0 1.702903 1.224811 -0.859022 20 1 0 1.665099 0.952707 -1.777275 21 8 0 -3.195797 -0.167854 0.397146 22 8 0 -3.505740 0.819257 -0.392880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092699 0.000000 3 H 1.764173 1.090514 0.000000 4 H 1.770164 1.089444 1.770311 0.000000 5 C 2.169999 1.526595 2.171978 2.157988 0.000000 6 C 2.723000 2.500902 2.773961 3.453476 1.537567 7 H 2.991639 2.687421 2.506640 3.706159 2.152560 8 H 2.448657 2.688021 3.081146 3.674880 2.140783 9 C 4.165974 3.895282 4.203128 4.719154 2.578980 10 H 4.394922 4.181932 4.724982 4.855836 2.766003 11 H 4.766688 4.266840 4.431910 5.000024 2.900497 12 C 5.050072 4.995973 5.176683 5.940475 3.897952 13 H 4.938367 5.117266 5.396932 6.078775 4.179514 14 H 5.276228 5.186928 5.138810 6.194337 4.269022 15 C 3.459585 2.502967 2.765909 2.739715 1.521788 16 H 3.797317 2.804086 2.625461 3.169540 2.162023 17 H 4.299803 3.453506 3.791489 3.706716 2.162653 18 H 3.704844 2.690219 3.030688 2.472768 2.152269 19 O 2.715663 2.415844 3.365895 2.643809 1.426916 20 H 2.427144 2.536232 3.558540 2.829744 1.958767 21 O 6.395479 6.272752 6.488330 7.146154 5.019552 22 O 6.729183 6.685798 7.090078 7.472908 5.370862 6 7 8 9 10 6 C 0.000000 7 H 1.093711 0.000000 8 H 1.095909 1.750992 0.000000 9 C 1.523738 2.158294 2.150724 0.000000 10 H 2.153981 3.057535 2.545697 1.089947 0.000000 11 H 2.163012 2.471086 3.057711 1.090805 1.760091 12 C 2.502230 2.791525 2.666218 1.513698 2.134434 13 H 2.784365 3.199608 2.496196 2.171823 2.494892 14 H 2.791784 2.638898 3.024595 2.171560 3.057711 15 C 2.535350 2.814500 3.460102 3.053969 3.287129 16 H 2.754813 2.595113 3.754605 3.330974 3.858367 17 H 2.829922 3.262802 3.799702 2.767594 2.823647 18 H 3.476187 3.771126 4.274596 4.074716 4.155583 19 O 2.428931 3.359371 2.672180 2.988073 2.615570 20 H 2.638903 3.598601 2.471289 3.328820 2.926970 21 O 3.788108 4.108284 4.036064 2.444892 2.693192 22 O 4.320170 4.899162 4.419524 2.954206 2.694326 11 12 13 14 15 11 H 0.000000 12 C 2.130978 0.000000 13 H 3.055761 1.090071 0.000000 14 H 2.487845 1.090145 1.782141 0.000000 15 C 2.801143 4.494332 5.072532 4.764851 0.000000 16 H 2.899283 4.593982 5.278969 4.613059 1.090323 17 H 2.305832 4.236586 4.918491 4.633030 1.088534 18 H 3.843129 5.542105 6.061524 5.845434 1.089253 19 O 3.462401 4.312025 4.418445 4.970867 2.345412 20 H 4.027394 4.429048 4.298015 5.119139 3.192819 21 O 2.657943 1.445193 2.053877 2.009481 5.369023 22 O 3.335217 2.273206 2.431222 3.134966 5.815515 16 17 18 19 20 16 H 0.000000 17 H 1.771758 0.000000 18 H 1.770577 1.761205 0.000000 19 O 3.308785 2.554624 2.626029 0.000000 20 H 4.063460 3.473328 3.469916 0.958467 0.000000 21 O 5.497251 4.848655 6.396265 5.245450 5.441698 22 O 6.162006 5.202691 6.750644 5.245162 5.354618 21 22 21 O 0.000000 22 O 1.301766 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 -2.831690 1.213415 -1.445926 2 6 0 -2.978790 0.804741 -0.443260 3 1 0 -3.108564 1.642475 0.242729 4 1 0 -3.892451 0.211350 -0.443860 5 6 0 -1.791931 -0.062929 -0.032157 6 6 0 -0.500243 0.767327 -0.111726 7 1 0 -0.616904 1.655294 0.516055 8 1 0 -0.403493 1.131125 -1.140953 9 6 0 0.767132 0.016427 0.277743 10 1 0 0.826168 -0.922098 -0.273321 11 1 0 0.757548 -0.225106 1.341428 12 6 0 1.999212 0.843244 -0.021644 13 1 0 2.091294 1.069581 -1.083976 14 1 0 2.019273 1.769063 0.553572 15 6 0 -2.012850 -0.638612 1.359110 16 1 0 -2.012826 0.154250 2.107558 17 1 0 -1.233695 -1.356701 1.608451 18 1 0 -2.970812 -1.155498 1.399204 19 8 0 -1.699173 -1.193263 -0.898085 20 1 0 -1.667572 -0.885794 -1.805345 21 8 0 3.205863 0.156663 0.379830 22 8 0 3.511878 -0.798717 -0.449747 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5395787 0.6464669 0.6325152 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 481.0276961608 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 = 481.0132968926 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.62D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r046-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000117 0.000014 -0.000002 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) = -462.045600263 A.U. after 12 cycles NFock= 12 Conv=0.42D-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 0.000000347 -0.000000249 -0.000001391 2 6 -0.000000302 -0.000000407 0.000001033 3 1 0.000000873 -0.000000948 0.000001871 4 1 0.000001455 0.000002433 0.000000584 5 6 -0.000003613 0.000005724 -0.000003734 6 6 0.000000016 0.000000392 0.000001512 7 1 -0.000000613 -0.000002486 0.000000924 8 1 -0.000000431 -0.000001803 -0.000002346 9 6 0.000000524 -0.000001026 -0.000000066 10 1 -0.000000645 0.000003079 -0.000001326 11 1 0.000000627 0.000001008 0.000001998 12 6 -0.000001678 -0.000007840 -0.000000061 13 1 0.000000590 0.000000549 -0.000003261 14 1 -0.000001891 -0.000001564 0.000000174 15 6 0.000001033 0.000000574 -0.000000641 16 1 -0.000000178 -0.000000615 0.000001571 17 1 -0.000001865 0.000001767 0.000000396 18 1 0.000001559 0.000001921 0.000001264 19 8 0.000003215 0.000000966 0.000006594 20 1 -0.000001650 -0.000001549 -0.000005015 21 8 0.000000578 0.000011534 -0.000005154 22 8 0.000002049 -0.000011459 0.000005074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011534 RMS 0.000003067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011870 RMS 0.000001854 Search for a local minimum. Step number 9 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 9 DE= -1.08D-08 DEPred=-1.13D-08 R= 9.62D-01 Trust test= 9.62D-01 RLast= 2.45D-03 DXMaxT set to 3.23D-01 ITU= 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00242 0.00278 0.00296 0.00359 0.00445 Eigenvalues --- 0.00455 0.00694 0.03453 0.03737 0.04383 Eigenvalues --- 0.04739 0.04911 0.05021 0.05340 0.05508 Eigenvalues --- 0.05574 0.05585 0.05672 0.06028 0.07230 Eigenvalues --- 0.08092 0.08690 0.11801 0.12026 0.12452 Eigenvalues --- 0.13947 0.15907 0.15990 0.16001 0.16013 Eigenvalues --- 0.16027 0.16060 0.16494 0.16555 0.17329 Eigenvalues --- 0.21264 0.22381 0.24223 0.26548 0.28591 Eigenvalues --- 0.29251 0.29938 0.30467 0.31584 0.33679 Eigenvalues --- 0.33860 0.34002 0.34195 0.34213 0.34259 Eigenvalues --- 0.34297 0.34350 0.34401 0.34469 0.34699 Eigenvalues --- 0.36904 0.37850 0.40044 0.52157 0.55880 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-7.54484272D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.19968 -0.13976 -0.14772 0.08457 0.00323 Iteration 1 RMS(Cart)= 0.00009337 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06490 0.00000 0.00001 0.00000 0.00000 2.06491 R2 2.06077 0.00000 0.00001 0.00000 0.00001 2.06078 R3 2.05875 0.00000 0.00000 0.00000 0.00000 2.05876 R4 2.88485 0.00000 0.00000 0.00001 0.00001 2.88485 R5 2.90558 0.00000 -0.00001 0.00002 0.00001 2.90559 R6 2.87576 0.00000 0.00000 0.00001 0.00001 2.87577 R7 2.69648 0.00000 0.00002 -0.00001 0.00001 2.69649 R8 2.06681 0.00000 0.00001 0.00000 0.00001 2.06682 R9 2.07097 0.00000 0.00001 0.00000 0.00001 2.07098 R10 2.87945 0.00000 0.00001 -0.00001 0.00000 2.87945 R11 2.05970 0.00000 0.00001 0.00000 0.00001 2.05971 R12 2.06132 0.00000 0.00001 0.00000 0.00001 2.06133 R13 2.86047 0.00000 0.00000 0.00001 0.00001 2.86048 R14 2.05994 0.00000 0.00001 0.00000 0.00001 2.05994 R15 2.06008 0.00000 0.00000 0.00000 0.00000 2.06008 R16 2.73102 0.00000 0.00002 -0.00001 0.00001 2.73103 R17 2.06041 0.00000 0.00001 0.00000 0.00001 2.06042 R18 2.05703 0.00000 0.00000 0.00000 0.00000 2.05703 R19 2.05839 0.00000 0.00001 0.00000 0.00001 2.05839 R20 1.81124 0.00001 0.00000 0.00001 0.00001 1.81125 R21 2.45998 -0.00001 -0.00004 0.00001 -0.00003 2.45995 A1 1.88171 0.00000 0.00000 0.00000 0.00000 1.88171 A2 1.89242 0.00000 0.00000 0.00000 0.00000 1.89241 A3 1.93373 0.00000 0.00000 0.00000 0.00000 1.93373 A4 1.89543 0.00000 0.00000 0.00000 0.00000 1.89543 A5 1.93879 0.00000 0.00001 0.00000 0.00001 1.93879 A6 1.92046 0.00000 0.00000 0.00000 -0.00001 1.92046 A7 1.90952 0.00000 0.00000 0.00000 0.00000 1.90952 A8 1.92660 0.00000 0.00000 -0.00001 -0.00001 1.92659 A9 1.91490 0.00000 -0.00001 0.00000 -0.00001 1.91489 A10 1.95362 0.00000 0.00002 -0.00001 0.00001 1.95363 A11 1.91955 0.00000 0.00000 0.00001 0.00002 1.91957 A12 1.83856 0.00000 -0.00001 0.00001 -0.00001 1.83855 A13 1.89556 0.00000 0.00001 0.00000 0.00001 1.89557 A14 1.87760 0.00000 0.00000 0.00001 0.00001 1.87762 A15 2.00360 0.00000 0.00001 0.00000 0.00001 2.00360 A16 1.85352 0.00000 -0.00001 0.00000 -0.00001 1.85350 A17 1.91995 0.00000 0.00000 0.00000 -0.00001 1.91994 A18 1.90732 0.00000 0.00000 -0.00001 -0.00001 1.90731 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.92950 0.00000 0.00000 -0.00001 0.00000 1.92949 A21 1.93615 0.00000 0.00000 0.00001 0.00001 1.93615 A22 1.87846 0.00000 -0.00001 0.00000 -0.00001 1.87845 A23 1.90313 0.00000 0.00001 -0.00001 0.00000 1.90313 A24 1.89755 0.00000 0.00000 0.00001 0.00001 1.89756 A25 1.95511 0.00000 0.00001 -0.00001 0.00000 1.95511 A26 1.95466 0.00000 0.00001 0.00002 0.00003 1.95469 A27 1.94460 -0.00001 -0.00003 -0.00001 -0.00004 1.94456 A28 1.91382 0.00000 0.00001 0.00001 0.00002 1.91384 A29 1.87428 0.00000 -0.00001 0.00000 -0.00001 1.87427 A30 1.81473 0.00000 0.00000 0.00000 0.00000 1.81473 A31 1.93102 0.00000 -0.00001 0.00001 0.00000 1.93102 A32 1.93377 0.00000 0.00001 0.00000 0.00001 1.93378 A33 1.91860 0.00000 0.00000 0.00000 0.00000 1.91861 A34 1.89912 0.00000 0.00000 0.00000 0.00000 1.89912 A35 1.89634 0.00000 0.00000 0.00000 -0.00001 1.89633 A36 1.88392 0.00000 0.00000 0.00000 0.00000 1.88392 A37 1.89912 0.00000 0.00000 0.00000 0.00000 1.89912 A38 1.94755 0.00000 0.00002 -0.00002 0.00000 1.94755 D1 0.99447 0.00000 0.00001 0.00001 0.00001 0.99448 D2 -3.13144 0.00000 0.00003 -0.00001 0.00002 -3.13143 D3 -1.11283 0.00000 0.00001 -0.00001 0.00000 -1.11283 D4 -1.09663 0.00000 0.00000 0.00000 0.00000 -1.09662 D5 1.06064 0.00000 0.00002 -0.00001 0.00001 1.06065 D6 3.07926 0.00000 0.00000 -0.00001 -0.00001 3.07925 D7 3.08701 0.00000 0.00000 0.00000 0.00000 3.08701 D8 -1.03891 0.00000 0.00002 -0.00001 0.00001 -1.03890 D9 0.97971 0.00000 0.00000 -0.00001 -0.00001 0.97970 D10 0.98279 0.00000 0.00003 -0.00001 0.00002 0.98282 D11 -1.01644 0.00000 0.00004 -0.00001 0.00003 -1.01641 D12 3.13978 0.00000 0.00004 -0.00001 0.00003 3.13981 D13 -1.15846 0.00000 0.00002 0.00001 0.00003 -1.15843 D14 3.12549 0.00000 0.00003 0.00001 0.00004 3.12553 D15 0.99853 0.00000 0.00003 0.00001 0.00003 0.99856 D16 3.08725 0.00000 0.00003 0.00000 0.00002 3.08728 D17 1.08803 0.00000 0.00004 -0.00001 0.00003 1.08806 D18 -1.03894 0.00000 0.00003 -0.00001 0.00003 -1.03892 D19 -1.15886 0.00000 0.00005 -0.00002 0.00003 -1.15884 D20 3.01643 0.00000 0.00005 -0.00002 0.00002 3.01646 D21 0.93562 0.00000 0.00004 -0.00002 0.00002 0.93564 D22 0.97265 0.00000 0.00006 -0.00004 0.00002 0.97268 D23 -1.13524 0.00000 0.00006 -0.00004 0.00002 -1.13522 D24 3.06714 0.00000 0.00005 -0.00004 0.00002 3.06716 D25 3.05840 0.00000 0.00006 -0.00002 0.00004 3.05844 D26 0.95051 0.00000 0.00006 -0.00002 0.00004 0.95055 D27 -1.13030 0.00000 0.00006 -0.00002 0.00004 -1.13026 D28 0.94717 0.00000 0.00014 0.00010 0.00025 0.94741 D29 -1.15405 0.00000 0.00015 0.00010 0.00024 -1.15380 D30 3.02093 0.00000 0.00013 0.00009 0.00023 3.02116 D31 0.89202 0.00000 0.00004 0.00001 0.00005 0.89207 D32 -1.17891 0.00000 0.00005 0.00002 0.00007 -1.17884 D33 2.99780 0.00000 0.00005 0.00001 0.00005 2.99786 D34 3.03596 0.00000 0.00005 0.00002 0.00006 3.03602 D35 0.96503 0.00000 0.00006 0.00002 0.00008 0.96511 D36 -1.14144 0.00000 0.00006 0.00001 0.00007 -1.14138 D37 -1.21873 0.00000 0.00003 0.00001 0.00004 -1.21869 D38 2.99353 0.00000 0.00004 0.00001 0.00006 2.99359 D39 0.88706 0.00000 0.00004 0.00000 0.00004 0.88710 D40 -1.07081 0.00000 0.00002 0.00002 0.00005 -1.07076 D41 1.08789 0.00000 0.00005 0.00005 0.00010 1.08799 D42 3.11231 0.00000 0.00005 0.00004 0.00009 3.11240 D43 1.04368 0.00000 0.00002 0.00003 0.00005 1.04373 D44 -3.08080 0.00000 0.00005 0.00005 0.00010 -3.08070 D45 -1.05638 0.00000 0.00005 0.00005 0.00009 -1.05629 D46 3.08710 0.00000 0.00002 0.00002 0.00004 3.08714 D47 -1.03738 0.00000 0.00005 0.00004 0.00009 -1.03730 D48 0.98704 0.00000 0.00004 0.00004 0.00008 0.98712 D49 1.31641 0.00000 0.00012 0.00011 0.00023 1.31664 D50 -0.83060 0.00000 0.00013 0.00013 0.00026 -0.83034 D51 -2.85825 0.00000 0.00013 0.00012 0.00024 -2.85801 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000564 0.001800 YES RMS Displacement 0.000093 0.001200 YES Predicted change in Energy=-1.511326D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0927 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0905 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0894 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5266 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5376 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5218 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4269 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0937 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0959 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5237 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0899 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0908 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5137 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0901 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0901 -DE/DX = 0.0 ! ! R16 R(12,21) 1.4452 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0903 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0885 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0893 -DE/DX = 0.0 ! ! R20 R(19,20) 0.9585 -DE/DX = 0.0 ! ! R21 R(21,22) 1.3018 -DE/DX = 0.0 ! ! A1 A(1,2,3) 107.8141 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.4275 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.7945 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.6002 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.0843 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.0344 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.4075 -DE/DX = 0.0 ! ! A8 A(2,5,15) 110.3861 -DE/DX = 0.0 ! ! A9 A(2,5,19) 109.7156 -DE/DX = 0.0 ! ! A10 A(6,5,15) 111.934 -DE/DX = 0.0 ! ! A11 A(6,5,19) 109.9824 -DE/DX = 0.0 ! ! A12 A(15,5,19) 105.3417 -DE/DX = 0.0 ! ! A13 A(5,6,7) 108.6079 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.5788 -DE/DX = 0.0 ! ! A15 A(5,6,9) 114.7976 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.1988 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.0051 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.2815 -DE/DX = 0.0 ! ! A19 A(6,9,10) 109.8866 -DE/DX = 0.0 ! ! A20 A(6,9,11) 110.552 -DE/DX = 0.0 ! ! A21 A(6,9,12) 110.933 -DE/DX = 0.0 ! ! A22 A(10,9,11) 107.6276 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.0416 -DE/DX = 0.0 ! ! A24 A(11,9,12) 108.7215 -DE/DX = 0.0 ! ! A25 A(9,12,13) 112.0196 -DE/DX = 0.0 ! ! A26 A(9,12,14) 111.9936 -DE/DX = 0.0 ! ! A27 A(9,12,21) 111.4174 -DE/DX = 0.0 ! ! A28 A(13,12,14) 109.6536 -DE/DX = 0.0 ! ! A29 A(13,12,21) 107.3882 -DE/DX = 0.0 ! ! A30 A(14,12,21) 103.9763 -DE/DX = 0.0 ! ! A31 A(5,15,16) 110.6391 -DE/DX = 0.0 ! ! A32 A(5,15,17) 110.7971 -DE/DX = 0.0 ! ! A33 A(5,15,18) 109.9279 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.8115 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.6522 -DE/DX = 0.0 ! ! A36 A(17,15,18) 107.9408 -DE/DX = 0.0 ! ! A37 A(5,19,20) 108.8116 -DE/DX = 0.0 ! ! A38 A(12,21,22) 111.5866 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 56.979 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -179.4185 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -63.7602 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -62.8321 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 60.7704 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 176.4287 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 176.8724 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -59.5252 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 56.1331 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 56.3098 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -58.2375 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 179.8962 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -66.375 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 179.0777 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 57.2114 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 176.8866 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 62.3393 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -59.527 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -66.3979 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 172.8289 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 53.6073 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 55.729 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -65.0443 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 175.7342 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 175.2333 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 54.46 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -64.7615 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) 54.2687 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -66.1221 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 173.0865 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 51.1089 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -67.5466 -DE/DX = 0.0 ! ! D33 D(5,6,9,12) 171.7614 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 173.9476 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 55.2921 -DE/DX = 0.0 ! ! D36 D(7,6,9,12) -65.3999 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -69.8278 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 171.5166 -DE/DX = 0.0 ! ! D39 D(8,6,9,12) 50.8246 -DE/DX = 0.0 ! ! D40 D(6,9,12,13) -61.3528 -DE/DX = 0.0 ! ! D41 D(6,9,12,14) 62.3316 -DE/DX = 0.0 ! ! D42 D(6,9,12,21) 178.3222 -DE/DX = 0.0 ! ! D43 D(10,9,12,13) 59.7986 -DE/DX = 0.0 ! ! D44 D(10,9,12,14) -176.517 -DE/DX = 0.0 ! ! D45 D(10,9,12,21) -60.5263 -DE/DX = 0.0 ! ! D46 D(11,9,12,13) 176.8779 -DE/DX = 0.0 ! ! D47 D(11,9,12,14) -59.4377 -DE/DX = 0.0 ! ! D48 D(11,9,12,21) 56.553 -DE/DX = 0.0 ! ! D49 D(9,12,21,22) 75.425 -DE/DX = 0.0 ! ! D50 D(13,12,21,22) -47.5897 -DE/DX = 0.0 ! ! D51 D(14,12,21,22) -163.7658 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.828527 -1.160183 -1.506786 2 6 0 2.982577 -0.790774 -0.490028 3 1 0 3.115534 -1.654569 0.162200 4 1 0 3.897049 -0.198864 -0.473535 5 6 0 1.799578 0.061718 -0.038073 6 6 0 0.506244 -0.763341 -0.141412 7 1 0 0.625648 -1.675063 0.450795 8 1 0 0.402437 -1.086937 -1.183298 9 6 0 -0.757571 -0.026601 0.284926 10 1 0 -0.818791 0.932607 -0.229036 11 1 0 -0.740881 0.173591 1.357074 12 6 0 -1.992692 -0.839788 -0.038311 13 1 0 -2.091848 -1.024752 -1.107989 14 1 0 -2.010395 -1.787143 0.500784 15 6 0 2.030153 0.582892 1.372974 16 1 0 2.033775 -0.238330 2.090181 17 1 0 1.253611 1.291700 1.654892 18 1 0 2.989076 1.096729 1.426888 19 8 0 1.702903 1.224811 -0.859022 20 1 0 1.665099 0.952707 -1.777275 21 8 0 -3.195797 -0.167854 0.397146 22 8 0 -3.505740 0.819257 -0.392880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092699 0.000000 3 H 1.764173 1.090514 0.000000 4 H 1.770164 1.089444 1.770311 0.000000 5 C 2.169999 1.526595 2.171978 2.157988 0.000000 6 C 2.723000 2.500902 2.773961 3.453476 1.537567 7 H 2.991639 2.687421 2.506640 3.706159 2.152560 8 H 2.448657 2.688021 3.081146 3.674880 2.140783 9 C 4.165974 3.895282 4.203128 4.719154 2.578980 10 H 4.394922 4.181932 4.724982 4.855836 2.766003 11 H 4.766688 4.266840 4.431910 5.000024 2.900497 12 C 5.050072 4.995973 5.176683 5.940475 3.897952 13 H 4.938367 5.117266 5.396932 6.078775 4.179514 14 H 5.276228 5.186928 5.138810 6.194337 4.269022 15 C 3.459585 2.502967 2.765909 2.739715 1.521788 16 H 3.797317 2.804086 2.625461 3.169540 2.162023 17 H 4.299803 3.453506 3.791489 3.706716 2.162653 18 H 3.704844 2.690219 3.030688 2.472768 2.152269 19 O 2.715663 2.415844 3.365895 2.643809 1.426916 20 H 2.427144 2.536232 3.558540 2.829744 1.958767 21 O 6.395479 6.272752 6.488330 7.146154 5.019552 22 O 6.729183 6.685798 7.090078 7.472908 5.370862 6 7 8 9 10 6 C 0.000000 7 H 1.093711 0.000000 8 H 1.095909 1.750992 0.000000 9 C 1.523738 2.158294 2.150724 0.000000 10 H 2.153981 3.057535 2.545697 1.089947 0.000000 11 H 2.163012 2.471086 3.057711 1.090805 1.760091 12 C 2.502230 2.791525 2.666218 1.513698 2.134434 13 H 2.784365 3.199608 2.496196 2.171823 2.494892 14 H 2.791784 2.638898 3.024595 2.171560 3.057711 15 C 2.535350 2.814500 3.460102 3.053969 3.287129 16 H 2.754813 2.595113 3.754605 3.330974 3.858367 17 H 2.829922 3.262802 3.799702 2.767594 2.823647 18 H 3.476187 3.771126 4.274596 4.074716 4.155583 19 O 2.428931 3.359371 2.672180 2.988073 2.615570 20 H 2.638903 3.598601 2.471289 3.328820 2.926970 21 O 3.788108 4.108284 4.036064 2.444892 2.693192 22 O 4.320170 4.899162 4.419524 2.954206 2.694326 11 12 13 14 15 11 H 0.000000 12 C 2.130978 0.000000 13 H 3.055761 1.090071 0.000000 14 H 2.487845 1.090145 1.782141 0.000000 15 C 2.801143 4.494332 5.072532 4.764851 0.000000 16 H 2.899283 4.593982 5.278969 4.613059 1.090323 17 H 2.305832 4.236586 4.918491 4.633030 1.088534 18 H 3.843129 5.542105 6.061524 5.845434 1.089253 19 O 3.462401 4.312025 4.418445 4.970867 2.345412 20 H 4.027394 4.429048 4.298015 5.119139 3.192819 21 O 2.657943 1.445193 2.053877 2.009481 5.369023 22 O 3.335217 2.273206 2.431222 3.134966 5.815515 16 17 18 19 20 16 H 0.000000 17 H 1.771758 0.000000 18 H 1.770577 1.761205 0.000000 19 O 3.308785 2.554624 2.626029 0.000000 20 H 4.063460 3.473328 3.469916 0.958467 0.000000 21 O 5.497251 4.848655 6.396265 5.245450 5.441698 22 O 6.162006 5.202691 6.750644 5.245162 5.354618 21 22 21 O 0.000000 22 O 1.301766 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 -2.831690 1.213415 -1.445926 2 6 0 -2.978790 0.804741 -0.443260 3 1 0 -3.108564 1.642475 0.242729 4 1 0 -3.892451 0.211350 -0.443860 5 6 0 -1.791931 -0.062929 -0.032157 6 6 0 -0.500243 0.767327 -0.111726 7 1 0 -0.616904 1.655294 0.516055 8 1 0 -0.403493 1.131125 -1.140953 9 6 0 0.767132 0.016427 0.277743 10 1 0 0.826168 -0.922098 -0.273321 11 1 0 0.757548 -0.225106 1.341428 12 6 0 1.999212 0.843244 -0.021644 13 1 0 2.091294 1.069581 -1.083976 14 1 0 2.019273 1.769063 0.553572 15 6 0 -2.012850 -0.638612 1.359110 16 1 0 -2.012826 0.154250 2.107558 17 1 0 -1.233695 -1.356701 1.608451 18 1 0 -2.970812 -1.155498 1.399204 19 8 0 -1.699173 -1.193263 -0.898085 20 1 0 -1.667572 -0.885794 -1.805345 21 8 0 3.205863 0.156663 0.379830 22 8 0 3.511878 -0.798717 -0.449747 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5395787 0.6464669 0.6325152 ********************************************************************** 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 -- -19.37217 -19.31939 -19.25593 -10.35401 -10.35128 Alpha occ. eigenvalues -- -10.29678 -10.29438 -10.28288 -10.27701 -1.30626 Alpha occ. eigenvalues -- -1.13478 -0.98740 -0.91691 -0.86807 -0.80069 Alpha occ. eigenvalues -- -0.78088 -0.71372 -0.67449 -0.61875 -0.60878 Alpha occ. eigenvalues -- -0.59519 -0.58020 -0.56203 -0.54876 -0.53383 Alpha occ. eigenvalues -- -0.50284 -0.48615 -0.47744 -0.46767 -0.45730 Alpha occ. eigenvalues -- -0.45515 -0.43944 -0.42726 -0.40788 -0.37240 Alpha occ. eigenvalues -- -0.36556 -0.35766 Alpha virt. eigenvalues -- 0.02413 0.03398 0.03516 0.04112 0.05216 Alpha virt. eigenvalues -- 0.05299 0.05621 0.05853 0.06212 0.07461 Alpha virt. eigenvalues -- 0.07889 0.08488 0.08674 0.10047 0.10640 Alpha virt. eigenvalues -- 0.10902 0.11236 0.11773 0.12041 0.12148 Alpha virt. eigenvalues -- 0.12621 0.13321 0.13754 0.13991 0.14254 Alpha virt. eigenvalues -- 0.14632 0.14918 0.15696 0.15766 0.16330 Alpha virt. eigenvalues -- 0.16822 0.17503 0.18228 0.18326 0.19210 Alpha virt. eigenvalues -- 0.20079 0.20480 0.20646 0.21316 0.21510 Alpha virt. eigenvalues -- 0.22230 0.22561 0.23151 0.23293 0.23685 Alpha virt. eigenvalues -- 0.24502 0.24886 0.25025 0.25674 0.25952 Alpha virt. eigenvalues -- 0.26128 0.26664 0.27678 0.27946 0.28654 Alpha virt. eigenvalues -- 0.28857 0.29223 0.30002 0.30553 0.30642 Alpha virt. eigenvalues -- 0.31003 0.31807 0.32089 0.32190 0.33364 Alpha virt. eigenvalues -- 0.34064 0.34427 0.34626 0.34805 0.35424 Alpha virt. eigenvalues -- 0.36168 0.36410 0.36712 0.36909 0.37144 Alpha virt. eigenvalues -- 0.37819 0.38052 0.38174 0.38575 0.39288 Alpha virt. eigenvalues -- 0.39424 0.40595 0.41046 0.41287 0.41735 Alpha virt. eigenvalues -- 0.42287 0.42496 0.42713 0.43070 0.44130 Alpha virt. eigenvalues -- 0.44487 0.44766 0.44842 0.45705 0.45971 Alpha virt. eigenvalues -- 0.46387 0.46934 0.47263 0.48014 0.48423 Alpha virt. eigenvalues -- 0.49086 0.49765 0.49899 0.50710 0.51395 Alpha virt. eigenvalues -- 0.51845 0.52195 0.52300 0.53032 0.53140 Alpha virt. eigenvalues -- 0.53858 0.54321 0.55273 0.55457 0.56129 Alpha virt. eigenvalues -- 0.56564 0.56881 0.57096 0.58782 0.59122 Alpha virt. eigenvalues -- 0.59577 0.59891 0.60396 0.61163 0.61192 Alpha virt. eigenvalues -- 0.61649 0.62454 0.62841 0.63062 0.63925 Alpha virt. eigenvalues -- 0.64640 0.65903 0.66372 0.68036 0.68466 Alpha virt. eigenvalues -- 0.69246 0.69438 0.70130 0.70203 0.71853 Alpha virt. eigenvalues -- 0.72210 0.72988 0.73826 0.74305 0.75110 Alpha virt. eigenvalues -- 0.75359 0.75856 0.76418 0.76681 0.77737 Alpha virt. eigenvalues -- 0.77886 0.78312 0.79548 0.79815 0.80302 Alpha virt. eigenvalues -- 0.81010 0.81705 0.82289 0.83163 0.83241 Alpha virt. eigenvalues -- 0.83758 0.83970 0.84838 0.85186 0.85801 Alpha virt. eigenvalues -- 0.86646 0.86990 0.87913 0.88306 0.89206 Alpha virt. eigenvalues -- 0.89495 0.90509 0.90730 0.90985 0.91742 Alpha virt. eigenvalues -- 0.92157 0.92562 0.93681 0.94280 0.94725 Alpha virt. eigenvalues -- 0.95379 0.95813 0.95998 0.96693 0.98034 Alpha virt. eigenvalues -- 0.98533 0.99007 0.99320 0.99972 1.00213 Alpha virt. eigenvalues -- 1.00717 1.01295 1.01789 1.02508 1.04037 Alpha virt. eigenvalues -- 1.04723 1.05270 1.05721 1.06350 1.06496 Alpha virt. eigenvalues -- 1.07252 1.07811 1.08661 1.09122 1.09479 Alpha virt. eigenvalues -- 1.09812 1.10842 1.11315 1.12176 1.12876 Alpha virt. eigenvalues -- 1.13277 1.14216 1.14661 1.15668 1.16065 Alpha virt. eigenvalues -- 1.16758 1.17302 1.18867 1.18985 1.19556 Alpha virt. eigenvalues -- 1.19932 1.20503 1.21265 1.22162 1.22479 Alpha virt. eigenvalues -- 1.23094 1.23467 1.24068 1.25008 1.26345 Alpha virt. eigenvalues -- 1.27411 1.28312 1.29155 1.30043 1.30607 Alpha virt. eigenvalues -- 1.31699 1.32274 1.33379 1.33800 1.34452 Alpha virt. eigenvalues -- 1.35515 1.36410 1.37188 1.37241 1.38603 Alpha virt. eigenvalues -- 1.39849 1.40328 1.41150 1.41441 1.42073 Alpha virt. eigenvalues -- 1.42830 1.43512 1.44265 1.44975 1.45230 Alpha virt. eigenvalues -- 1.46140 1.47028 1.48129 1.49564 1.49788 Alpha virt. eigenvalues -- 1.50213 1.51170 1.51724 1.52804 1.53410 Alpha virt. eigenvalues -- 1.54237 1.54537 1.54971 1.55476 1.56580 Alpha virt. eigenvalues -- 1.57235 1.57905 1.58491 1.59234 1.59506 Alpha virt. eigenvalues -- 1.60381 1.60723 1.61383 1.62018 1.62467 Alpha virt. eigenvalues -- 1.63293 1.64051 1.64664 1.65249 1.65750 Alpha virt. eigenvalues -- 1.65973 1.66626 1.67386 1.67437 1.68091 Alpha virt. eigenvalues -- 1.68391 1.69929 1.70400 1.70981 1.72170 Alpha virt. eigenvalues -- 1.73130 1.73942 1.74429 1.75592 1.76149 Alpha virt. eigenvalues -- 1.76650 1.77395 1.78201 1.78550 1.78833 Alpha virt. eigenvalues -- 1.80464 1.81180 1.81659 1.83129 1.84067 Alpha virt. eigenvalues -- 1.84716 1.85414 1.87340 1.87513 1.87910 Alpha virt. eigenvalues -- 1.89336 1.89590 1.90161 1.90924 1.92327 Alpha virt. eigenvalues -- 1.92449 1.93862 1.94008 1.94938 1.95609 Alpha virt. eigenvalues -- 1.96079 1.97824 1.99934 2.00447 2.01045 Alpha virt. eigenvalues -- 2.01517 2.02148 2.03584 2.04224 2.04859 Alpha virt. eigenvalues -- 2.05378 2.06494 2.07494 2.08081 2.08613 Alpha virt. eigenvalues -- 2.10118 2.10950 2.11105 2.12601 2.13605 Alpha virt. eigenvalues -- 2.15120 2.15884 2.16978 2.17667 2.17961 Alpha virt. eigenvalues -- 2.18939 2.19872 2.20220 2.21235 2.22011 Alpha virt. eigenvalues -- 2.23193 2.24431 2.25012 2.25806 2.26864 Alpha virt. eigenvalues -- 2.27995 2.30075 2.30757 2.31501 2.32839 Alpha virt. eigenvalues -- 2.34766 2.35564 2.36888 2.38443 2.39152 Alpha virt. eigenvalues -- 2.40817 2.41190 2.43068 2.43600 2.44159 Alpha virt. eigenvalues -- 2.46921 2.47835 2.49949 2.50874 2.52196 Alpha virt. eigenvalues -- 2.53082 2.55677 2.57589 2.59698 2.60637 Alpha virt. eigenvalues -- 2.62768 2.63982 2.66214 2.66833 2.69835 Alpha virt. eigenvalues -- 2.72799 2.73450 2.74021 2.77911 2.79253 Alpha virt. eigenvalues -- 2.79380 2.81947 2.83429 2.86404 2.88333 Alpha virt. eigenvalues -- 2.89725 2.91529 2.94147 2.95352 2.97817 Alpha virt. eigenvalues -- 2.98966 3.00070 3.02238 3.03902 3.07268 Alpha virt. eigenvalues -- 3.08955 3.10015 3.11835 3.14675 3.16677 Alpha virt. eigenvalues -- 3.20107 3.22810 3.24758 3.26862 3.28144 Alpha virt. eigenvalues -- 3.29124 3.31409 3.32695 3.32856 3.35082 Alpha virt. eigenvalues -- 3.35448 3.36496 3.38262 3.39179 3.40775 Alpha virt. eigenvalues -- 3.42347 3.43272 3.45632 3.46920 3.48605 Alpha virt. eigenvalues -- 3.49797 3.50203 3.51448 3.52187 3.52727 Alpha virt. eigenvalues -- 3.53085 3.56089 3.56653 3.57563 3.58402 Alpha virt. eigenvalues -- 3.58765 3.60600 3.61128 3.62896 3.63888 Alpha virt. eigenvalues -- 3.64355 3.66183 3.66704 3.67699 3.68650 Alpha virt. eigenvalues -- 3.69150 3.70367 3.71608 3.73564 3.74066 Alpha virt. eigenvalues -- 3.74922 3.75230 3.76364 3.76770 3.78779 Alpha virt. eigenvalues -- 3.79192 3.79801 3.82102 3.82756 3.83796 Alpha virt. eigenvalues -- 3.85664 3.86524 3.88817 3.89003 3.89980 Alpha virt. eigenvalues -- 3.91533 3.92536 3.94206 3.94691 3.96112 Alpha virt. eigenvalues -- 3.97092 3.97955 3.99007 4.00312 4.02083 Alpha virt. eigenvalues -- 4.03159 4.04426 4.05638 4.06725 4.07520 Alpha virt. eigenvalues -- 4.09332 4.10688 4.11427 4.12931 4.13794 Alpha virt. eigenvalues -- 4.15056 4.15614 4.16844 4.18492 4.19063 Alpha virt. eigenvalues -- 4.20727 4.22653 4.23254 4.25623 4.27107 Alpha virt. eigenvalues -- 4.27307 4.29754 4.30799 4.33217 4.35235 Alpha virt. eigenvalues -- 4.35765 4.36454 4.37924 4.38680 4.39448 Alpha virt. eigenvalues -- 4.41099 4.43068 4.44064 4.45726 4.46965 Alpha virt. eigenvalues -- 4.49502 4.50764 4.51352 4.51927 4.53732 Alpha virt. eigenvalues -- 4.54427 4.55962 4.57312 4.58230 4.59107 Alpha virt. eigenvalues -- 4.60616 4.61692 4.62568 4.64744 4.65561 Alpha virt. eigenvalues -- 4.67273 4.68481 4.69605 4.70578 4.72344 Alpha virt. eigenvalues -- 4.73778 4.76681 4.77737 4.78544 4.79935 Alpha virt. eigenvalues -- 4.82023 4.83988 4.85952 4.87881 4.88242 Alpha virt. eigenvalues -- 4.89592 4.90389 4.93095 4.94190 4.95224 Alpha virt. eigenvalues -- 4.96436 4.97115 4.99373 5.02229 5.03727 Alpha virt. eigenvalues -- 5.05016 5.05609 5.07203 5.08226 5.09471 Alpha virt. eigenvalues -- 5.10476 5.11172 5.11896 5.15535 5.16324 Alpha virt. eigenvalues -- 5.16823 5.18233 5.19931 5.20566 5.22136 Alpha virt. eigenvalues -- 5.24864 5.25328 5.26534 5.29457 5.29880 Alpha virt. eigenvalues -- 5.31593 5.33596 5.34930 5.36803 5.37666 Alpha virt. eigenvalues -- 5.38787 5.41213 5.42989 5.46089 5.48215 Alpha virt. eigenvalues -- 5.49466 5.49733 5.50556 5.52171 5.55203 Alpha virt. eigenvalues -- 5.56802 5.59258 5.61276 5.61981 5.64629 Alpha virt. eigenvalues -- 5.66125 5.67638 5.72094 5.75791 5.76665 Alpha virt. eigenvalues -- 5.82256 5.84948 5.86652 5.88706 5.89410 Alpha virt. eigenvalues -- 5.90413 5.92316 5.94066 5.94803 5.98952 Alpha virt. eigenvalues -- 5.99393 6.01874 6.05836 6.06446 6.09000 Alpha virt. eigenvalues -- 6.12282 6.14882 6.17421 6.19850 6.20416 Alpha virt. eigenvalues -- 6.25443 6.33628 6.39542 6.43312 6.44628 Alpha virt. eigenvalues -- 6.47691 6.49587 6.57157 6.58392 6.59508 Alpha virt. eigenvalues -- 6.60852 6.63297 6.64457 6.67923 6.69233 Alpha virt. eigenvalues -- 6.71097 6.73055 6.74996 6.76893 6.79331 Alpha virt. eigenvalues -- 6.83074 6.88097 6.91796 6.95184 7.06043 Alpha virt. eigenvalues -- 7.06486 7.10150 7.17313 7.19005 7.23447 Alpha virt. eigenvalues -- 7.24310 7.25263 7.33434 7.37889 7.43846 Alpha virt. eigenvalues -- 7.55098 7.67213 7.76175 7.91724 7.96170 Alpha virt. eigenvalues -- 8.24464 8.32022 13.24102 14.74737 16.80238 Alpha virt. eigenvalues -- 17.34028 17.73378 17.77357 18.09915 18.47199 Alpha virt. eigenvalues -- 19.36023 Beta occ. eigenvalues -- -19.36331 -19.30254 -19.25593 -10.35399 -10.35162 Beta occ. eigenvalues -- -10.29679 -10.29408 -10.28288 -10.27701 -1.27797 Beta occ. eigenvalues -- -1.13478 -0.95931 -0.91277 -0.86211 -0.80068 Beta occ. eigenvalues -- -0.77380 -0.70824 -0.67419 -0.60519 -0.60344 Beta occ. eigenvalues -- -0.57687 -0.56291 -0.55910 -0.53616 -0.52507 Beta occ. eigenvalues -- -0.49218 -0.48236 -0.47535 -0.45700 -0.45490 Beta occ. eigenvalues -- -0.45022 -0.43024 -0.42598 -0.40751 -0.36727 Beta occ. eigenvalues -- -0.34671 Beta virt. eigenvalues -- -0.02917 0.02434 0.03399 0.03546 0.04133 Beta virt. eigenvalues -- 0.05253 0.05320 0.05623 0.05893 0.06272 Beta virt. eigenvalues -- 0.07478 0.07951 0.08595 0.08707 0.10073 Beta virt. eigenvalues -- 0.10649 0.10928 0.11254 0.11783 0.12053 Beta virt. eigenvalues -- 0.12196 0.12662 0.13395 0.13821 0.14057 Beta virt. eigenvalues -- 0.14290 0.14673 0.14999 0.15765 0.15819 Beta virt. eigenvalues -- 0.16341 0.16884 0.17651 0.18261 0.18398 Beta virt. eigenvalues -- 0.19293 0.20191 0.20533 0.20657 0.21401 Beta virt. eigenvalues -- 0.21669 0.22268 0.22605 0.23247 0.23357 Beta virt. eigenvalues -- 0.23778 0.24812 0.24933 0.25068 0.25804 Beta virt. eigenvalues -- 0.26194 0.26404 0.26894 0.27896 0.28202 Beta virt. eigenvalues -- 0.28669 0.28896 0.29277 0.30063 0.30553 Beta virt. eigenvalues -- 0.30696 0.31025 0.31919 0.32111 0.32368 Beta virt. eigenvalues -- 0.33421 0.34091 0.34456 0.34660 0.34846 Beta virt. eigenvalues -- 0.35468 0.36201 0.36420 0.36734 0.36939 Beta virt. eigenvalues -- 0.37180 0.37864 0.38080 0.38210 0.38589 Beta virt. eigenvalues -- 0.39310 0.39448 0.40623 0.41089 0.41299 Beta virt. eigenvalues -- 0.41759 0.42303 0.42544 0.42714 0.43104 Beta virt. eigenvalues -- 0.44153 0.44540 0.44813 0.44914 0.45745 Beta virt. eigenvalues -- 0.46018 0.46427 0.46954 0.47285 0.48026 Beta virt. eigenvalues -- 0.48434 0.49114 0.49779 0.49942 0.50735 Beta virt. eigenvalues -- 0.51395 0.51869 0.52215 0.52322 0.53064 Beta virt. eigenvalues -- 0.53178 0.53895 0.54332 0.55287 0.55469 Beta virt. eigenvalues -- 0.56144 0.56628 0.56904 0.57123 0.58850 Beta virt. eigenvalues -- 0.59171 0.59615 0.59908 0.60424 0.61181 Beta virt. eigenvalues -- 0.61210 0.61729 0.62484 0.62850 0.63129 Beta virt. eigenvalues -- 0.63963 0.64672 0.65946 0.66417 0.68089 Beta virt. eigenvalues -- 0.68520 0.69280 0.69618 0.70171 0.70234 Beta virt. eigenvalues -- 0.71910 0.72262 0.73056 0.73848 0.74352 Beta virt. eigenvalues -- 0.75320 0.75440 0.75869 0.76522 0.76794 Beta virt. eigenvalues -- 0.77909 0.77983 0.78385 0.79628 0.79868 Beta virt. eigenvalues -- 0.80398 0.81082 0.81868 0.82420 0.83213 Beta virt. eigenvalues -- 0.83282 0.83907 0.84041 0.84936 0.85389 Beta virt. eigenvalues -- 0.85834 0.86867 0.87018 0.87969 0.88454 Beta virt. eigenvalues -- 0.89258 0.89527 0.90582 0.90813 0.91069 Beta virt. eigenvalues -- 0.91832 0.92231 0.92783 0.93781 0.94385 Beta virt. eigenvalues -- 0.94775 0.95426 0.95873 0.96059 0.96732 Beta virt. eigenvalues -- 0.98113 0.98557 0.99201 0.99339 1.00049 Beta virt. eigenvalues -- 1.00282 1.00841 1.01347 1.01794 1.02595 Beta virt. eigenvalues -- 1.04096 1.04883 1.05284 1.05788 1.06433 Beta virt. eigenvalues -- 1.06540 1.07332 1.07867 1.08712 1.09222 Beta virt. eigenvalues -- 1.09540 1.10007 1.10863 1.11383 1.12235 Beta virt. eigenvalues -- 1.12948 1.13306 1.14231 1.14699 1.15690 Beta virt. eigenvalues -- 1.16112 1.16784 1.17407 1.18906 1.19025 Beta virt. eigenvalues -- 1.19633 1.19997 1.20532 1.21323 1.22210 Beta virt. eigenvalues -- 1.22488 1.23170 1.23506 1.24157 1.25160 Beta virt. eigenvalues -- 1.26350 1.27430 1.28357 1.29175 1.30059 Beta virt. eigenvalues -- 1.30614 1.31884 1.32333 1.33474 1.33873 Beta virt. eigenvalues -- 1.34546 1.35543 1.36468 1.37229 1.37287 Beta virt. eigenvalues -- 1.38650 1.39955 1.40361 1.41272 1.41593 Beta virt. eigenvalues -- 1.42085 1.42912 1.43567 1.44336 1.45063 Beta virt. eigenvalues -- 1.45266 1.46200 1.47071 1.48269 1.49622 Beta virt. eigenvalues -- 1.49867 1.50355 1.51215 1.51748 1.52882 Beta virt. eigenvalues -- 1.53535 1.54284 1.54557 1.55019 1.55524 Beta virt. eigenvalues -- 1.56631 1.57288 1.57999 1.58558 1.59297 Beta virt. eigenvalues -- 1.59544 1.60445 1.60772 1.61437 1.62058 Beta virt. eigenvalues -- 1.62507 1.63324 1.64120 1.64686 1.65277 Beta virt. eigenvalues -- 1.65785 1.66010 1.66672 1.67417 1.67467 Beta virt. eigenvalues -- 1.68174 1.68460 1.69992 1.70420 1.71075 Beta virt. eigenvalues -- 1.72264 1.73171 1.73965 1.74489 1.75623 Beta virt. eigenvalues -- 1.76178 1.76697 1.77474 1.78226 1.78589 Beta virt. eigenvalues -- 1.78964 1.80526 1.81236 1.81696 1.83375 Beta virt. eigenvalues -- 1.84143 1.84767 1.85537 1.87380 1.87619 Beta virt. eigenvalues -- 1.87978 1.89450 1.89710 1.90191 1.90992 Beta virt. eigenvalues -- 1.92490 1.92666 1.93924 1.94096 1.95051 Beta virt. eigenvalues -- 1.95723 1.96142 1.98031 2.00000 2.00621 Beta virt. eigenvalues -- 2.01217 2.01697 2.02314 2.03831 2.04388 Beta virt. eigenvalues -- 2.05144 2.05674 2.06573 2.08014 2.08229 Beta virt. eigenvalues -- 2.09018 2.10360 2.11110 2.11820 2.12956 Beta virt. eigenvalues -- 2.13762 2.15284 2.16326 2.17235 2.17854 Beta virt. eigenvalues -- 2.18328 2.19588 2.20028 2.20470 2.21502 Beta virt. eigenvalues -- 2.22295 2.23700 2.24620 2.25463 2.26070 Beta virt. eigenvalues -- 2.27016 2.28285 2.30599 2.30989 2.31669 Beta virt. eigenvalues -- 2.33256 2.35008 2.36000 2.37179 2.38717 Beta virt. eigenvalues -- 2.39381 2.41007 2.41386 2.43191 2.43850 Beta virt. eigenvalues -- 2.44229 2.47057 2.47920 2.50056 2.51157 Beta virt. eigenvalues -- 2.52850 2.53176 2.55931 2.57791 2.59876 Beta virt. eigenvalues -- 2.60869 2.62871 2.64230 2.66393 2.66994 Beta virt. eigenvalues -- 2.69942 2.72925 2.73938 2.74279 2.78164 Beta virt. eigenvalues -- 2.79374 2.79679 2.82166 2.83681 2.86703 Beta virt. eigenvalues -- 2.88458 2.89992 2.92300 2.94225 2.95683 Beta virt. eigenvalues -- 2.97905 2.99316 3.00540 3.02444 3.03977 Beta virt. eigenvalues -- 3.07448 3.09064 3.10054 3.11971 3.14862 Beta virt. eigenvalues -- 3.17143 3.20371 3.23390 3.24853 3.27227 Beta virt. eigenvalues -- 3.28404 3.29164 3.31698 3.32764 3.32921 Beta virt. eigenvalues -- 3.35291 3.35801 3.36618 3.38515 3.39236 Beta virt. eigenvalues -- 3.40809 3.42530 3.43282 3.45782 3.47112 Beta virt. eigenvalues -- 3.48667 3.49825 3.50331 3.51531 3.52248 Beta virt. eigenvalues -- 3.52749 3.53167 3.56111 3.56715 3.57584 Beta virt. eigenvalues -- 3.58455 3.58825 3.60620 3.61160 3.62920 Beta virt. eigenvalues -- 3.63912 3.64425 3.66216 3.66724 3.67750 Beta virt. eigenvalues -- 3.68678 3.69177 3.70392 3.71638 3.73601 Beta virt. eigenvalues -- 3.74123 3.74994 3.75265 3.76375 3.76864 Beta virt. eigenvalues -- 3.78817 3.79225 3.79822 3.82157 3.82774 Beta virt. eigenvalues -- 3.83921 3.85691 3.86598 3.88864 3.89038 Beta virt. eigenvalues -- 3.90009 3.91596 3.92590 3.94230 3.94786 Beta virt. eigenvalues -- 3.96169 3.97108 3.98033 3.99050 4.00335 Beta virt. eigenvalues -- 4.02164 4.03242 4.04496 4.05747 4.06907 Beta virt. eigenvalues -- 4.07542 4.09371 4.10773 4.11452 4.13004 Beta virt. eigenvalues -- 4.13880 4.15208 4.15729 4.16881 4.18600 Beta virt. eigenvalues -- 4.19168 4.20802 4.22809 4.23400 4.25679 Beta virt. eigenvalues -- 4.27292 4.28079 4.29982 4.30865 4.33351 Beta virt. eigenvalues -- 4.35448 4.36508 4.37827 4.38636 4.38902 Beta virt. eigenvalues -- 4.39869 4.41184 4.43245 4.44149 4.45832 Beta virt. eigenvalues -- 4.47043 4.49591 4.51079 4.51709 4.52133 Beta virt. eigenvalues -- 4.53816 4.54556 4.56059 4.57416 4.58518 Beta virt. eigenvalues -- 4.59270 4.60752 4.61797 4.62668 4.64911 Beta virt. eigenvalues -- 4.65694 4.67424 4.68598 4.69803 4.71216 Beta virt. eigenvalues -- 4.72371 4.74561 4.76730 4.77956 4.78621 Beta virt. eigenvalues -- 4.80156 4.82088 4.84063 4.86118 4.87927 Beta virt. eigenvalues -- 4.88311 4.89722 4.90405 4.93162 4.94297 Beta virt. eigenvalues -- 4.95300 4.96490 4.97143 4.99471 5.02248 Beta virt. eigenvalues -- 5.03840 5.05053 5.05689 5.07249 5.08284 Beta virt. eigenvalues -- 5.09588 5.10510 5.11218 5.11985 5.15586 Beta virt. eigenvalues -- 5.16352 5.16901 5.18285 5.19955 5.20594 Beta virt. eigenvalues -- 5.22172 5.24903 5.25411 5.26579 5.29492 Beta virt. eigenvalues -- 5.29894 5.31621 5.33639 5.34948 5.36847 Beta virt. eigenvalues -- 5.37692 5.38814 5.41236 5.43033 5.46143 Beta virt. eigenvalues -- 5.48242 5.49530 5.49844 5.50618 5.52206 Beta virt. eigenvalues -- 5.55231 5.57035 5.59310 5.61319 5.62019 Beta virt. eigenvalues -- 5.64669 5.66437 5.67675 5.72335 5.75985 Beta virt. eigenvalues -- 5.76709 5.82307 5.85352 5.87854 5.89136 Beta virt. eigenvalues -- 5.89916 5.90842 5.92566 5.94222 5.95081 Beta virt. eigenvalues -- 5.99337 5.99520 6.01915 6.05883 6.07363 Beta virt. eigenvalues -- 6.09056 6.12801 6.15108 6.18952 6.21716 Beta virt. eigenvalues -- 6.23841 6.28837 6.34100 6.39824 6.45376 Beta virt. eigenvalues -- 6.46113 6.49098 6.50180 6.57854 6.59586 Beta virt. eigenvalues -- 6.59724 6.61782 6.63398 6.65619 6.68560 Beta virt. eigenvalues -- 6.70336 6.71391 6.73237 6.78928 6.81397 Beta virt. eigenvalues -- 6.82232 6.83487 6.89581 6.95248 6.98476 Beta virt. eigenvalues -- 7.06077 7.06492 7.14267 7.18944 7.19345 Beta virt. eigenvalues -- 7.24895 7.25310 7.26813 7.34745 7.37954 Beta virt. eigenvalues -- 7.46917 7.55108 7.67230 7.77149 7.92988 Beta virt. eigenvalues -- 7.96193 8.25499 8.32032 13.27049 14.76155 Beta virt. eigenvalues -- 16.80238 17.34030 17.73380 17.77362 18.09928 Beta virt. eigenvalues -- 18.47205 19.36027 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.354994 0.447031 0.021996 0.000788 -0.052888 -0.014345 2 C 0.447031 6.883123 0.449728 0.438330 -0.328118 0.017652 3 H 0.021996 0.449728 0.359543 -0.004699 -0.041720 -0.018716 4 H 0.000788 0.438330 -0.004699 0.388893 -0.000957 -0.007263 5 C -0.052888 -0.328118 -0.041720 -0.000957 5.908238 -0.237709 6 C -0.014345 0.017652 -0.018716 -0.007263 -0.237709 6.326293 7 H -0.005689 -0.023448 -0.022386 0.001334 0.000004 0.349002 8 H -0.025138 -0.112564 -0.002380 -0.008366 -0.136802 0.436016 9 C 0.005043 -0.006196 0.003894 0.002137 0.110130 -0.036365 10 H 0.001584 0.005001 0.000792 -0.000242 -0.029606 0.039504 11 H 0.000157 -0.000194 0.001925 -0.000665 0.002934 -0.061998 12 C -0.000415 -0.017328 -0.000067 0.000166 -0.057333 -0.029699 13 H 0.000081 0.001040 0.000065 0.000134 0.003472 -0.001486 14 H -0.000175 -0.001102 0.000342 -0.000171 -0.006022 -0.011446 15 C -0.002314 -0.134658 -0.009791 -0.037647 -0.657270 -0.085275 16 H -0.003560 -0.037350 -0.003517 -0.000193 -0.063636 -0.018180 17 H 0.000838 0.010924 0.002194 -0.002765 -0.078738 -0.065755 18 H -0.000738 -0.029140 -0.005534 -0.014653 -0.081898 0.023699 19 O 0.004995 0.011246 -0.004048 -0.015086 -0.645317 0.144545 20 H 0.005436 0.004101 -0.003461 0.011886 0.044902 -0.003828 21 O 0.000043 0.000527 -0.000048 0.000057 -0.004500 0.001428 22 O -0.000080 0.000605 0.000067 0.000055 0.004869 -0.018757 7 8 9 10 11 12 1 H -0.005689 -0.025138 0.005043 0.001584 0.000157 -0.000415 2 C -0.023448 -0.112564 -0.006196 0.005001 -0.000194 -0.017328 3 H -0.022386 -0.002380 0.003894 0.000792 0.001925 -0.000067 4 H 0.001334 -0.008366 0.002137 -0.000242 -0.000665 0.000166 5 C 0.000004 -0.136802 0.110130 -0.029606 0.002934 -0.057333 6 C 0.349002 0.436016 -0.036365 0.039504 -0.061998 -0.029699 7 H 0.746337 -0.140944 -0.062281 -0.010698 -0.113465 -0.031719 8 H -0.140944 0.718632 -0.180718 0.000997 0.067485 -0.026956 9 C -0.062281 -0.180718 6.034823 0.344749 0.248285 -0.190248 10 H -0.010698 0.000997 0.344749 0.496577 -0.008431 -0.058229 11 H -0.113465 0.067485 0.248285 -0.008431 0.882532 -0.075026 12 C -0.031719 -0.026956 -0.190248 -0.058229 -0.075026 6.178231 13 H 0.000189 -0.008853 -0.005176 -0.035359 0.000883 0.384314 14 H -0.031288 0.009398 0.004326 0.020372 0.002973 0.325570 15 C 0.024063 0.027709 -0.029790 -0.018013 -0.058416 0.004945 16 H -0.003172 0.008085 0.001704 -0.002198 -0.001568 0.005483 17 H 0.005151 -0.007215 0.006144 -0.010907 -0.035147 0.003013 18 H 0.006246 0.003263 -0.000820 -0.000144 0.002035 -0.003106 19 O -0.005797 0.041727 -0.027285 -0.004690 0.027617 0.008823 20 H 0.000738 -0.014855 0.015666 -0.000515 -0.003273 0.004967 21 O 0.005924 -0.001577 0.072955 -0.001160 -0.037625 -0.076090 22 O -0.000937 -0.001042 0.017953 -0.016148 -0.036839 -0.035449 13 14 15 16 17 18 1 H 0.000081 -0.000175 -0.002314 -0.003560 0.000838 -0.000738 2 C 0.001040 -0.001102 -0.134658 -0.037350 0.010924 -0.029140 3 H 0.000065 0.000342 -0.009791 -0.003517 0.002194 -0.005534 4 H 0.000134 -0.000171 -0.037647 -0.000193 -0.002765 -0.014653 5 C 0.003472 -0.006022 -0.657270 -0.063636 -0.078738 -0.081898 6 C -0.001486 -0.011446 -0.085275 -0.018180 -0.065755 0.023699 7 H 0.000189 -0.031288 0.024063 -0.003172 0.005151 0.006246 8 H -0.008853 0.009398 0.027709 0.008085 -0.007215 0.003263 9 C -0.005176 0.004326 -0.029790 0.001704 0.006144 -0.000820 10 H -0.035359 0.020372 -0.018013 -0.002198 -0.010907 -0.000144 11 H 0.000883 0.002973 -0.058416 -0.001568 -0.035147 0.002035 12 C 0.384314 0.325570 0.004945 0.005483 0.003013 -0.003106 13 H 0.437756 -0.048757 0.000700 -0.000017 -0.000504 0.000064 14 H -0.048757 0.445141 0.001817 0.000718 -0.000817 -0.000159 15 C 0.000700 0.001817 6.946329 0.434538 0.421478 0.496977 16 H -0.000017 0.000718 0.434538 0.368384 0.005729 -0.001193 17 H -0.000504 -0.000817 0.421478 0.005729 0.479980 -0.045651 18 H 0.000064 -0.000159 0.496977 -0.001193 -0.045651 0.444609 19 O 0.000355 0.001103 0.049994 0.003942 0.037730 -0.007054 20 H 0.000278 0.000098 -0.024954 0.000561 -0.006463 0.001350 21 O -0.070815 0.057776 0.000816 -0.000056 0.001491 -0.000114 22 O 0.026999 -0.000875 0.000954 0.000096 0.000891 0.000040 19 20 21 22 1 H 0.004995 0.005436 0.000043 -0.000080 2 C 0.011246 0.004101 0.000527 0.000605 3 H -0.004048 -0.003461 -0.000048 0.000067 4 H -0.015086 0.011886 0.000057 0.000055 5 C -0.645317 0.044902 -0.004500 0.004869 6 C 0.144545 -0.003828 0.001428 -0.018757 7 H -0.005797 0.000738 0.005924 -0.000937 8 H 0.041727 -0.014855 -0.001577 -0.001042 9 C -0.027285 0.015666 0.072955 0.017953 10 H -0.004690 -0.000515 -0.001160 -0.016148 11 H 0.027617 -0.003273 -0.037625 -0.036839 12 C 0.008823 0.004967 -0.076090 -0.035449 13 H 0.000355 0.000278 -0.070815 0.026999 14 H 0.001103 0.000098 0.057776 -0.000875 15 C 0.049994 -0.024954 0.000816 0.000954 16 H 0.003942 0.000561 -0.000056 0.000096 17 H 0.037730 -0.006463 0.001491 0.000891 18 H -0.007054 0.001350 -0.000114 0.000040 19 O 9.166995 0.102056 -0.001246 -0.001471 20 H 0.102056 0.741145 0.000021 0.000408 21 O -0.001246 0.000021 8.547814 -0.279807 22 O -0.001471 0.000408 -0.279807 8.681889 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000192 -0.000180 0.000021 0.000300 0.000039 -0.000088 2 C -0.000180 0.002610 0.000317 -0.000688 0.000783 -0.007647 3 H 0.000021 0.000317 0.000147 0.000053 -0.000568 -0.000048 4 H 0.000300 -0.000688 0.000053 0.000784 0.000225 0.000175 5 C 0.000039 0.000783 -0.000568 0.000225 0.000378 -0.001636 6 C -0.000088 -0.007647 -0.000048 0.000175 -0.001636 0.023639 7 H -0.000159 0.010690 0.001254 -0.001117 -0.004863 0.019104 8 H -0.000149 -0.011106 -0.001069 0.000920 0.009513 -0.027452 9 C 0.000149 0.004855 -0.000149 -0.000049 0.007265 0.015903 10 H -0.000086 -0.001528 -0.000055 0.000061 -0.001355 -0.000885 11 H -0.000293 -0.004347 -0.000350 0.000018 -0.006683 -0.033767 12 C 0.000102 -0.000470 0.000038 -0.000037 0.001031 0.003460 13 H 0.000070 0.000558 0.000022 0.000003 0.000691 -0.000027 14 H -0.000074 -0.000484 -0.000054 -0.000006 -0.000903 -0.004389 15 C 0.000014 0.004983 0.000412 -0.000411 -0.004863 0.010275 16 H 0.000031 -0.000446 -0.000076 0.000207 0.002299 0.000093 17 H 0.000134 0.003127 0.000161 -0.000064 0.000724 0.005848 18 H -0.000137 -0.000342 -0.000012 -0.000651 -0.003376 -0.002114 19 O 0.000130 -0.002561 -0.000193 0.000422 0.002191 -0.001548 20 H -0.000070 0.001812 0.000103 -0.000242 -0.001453 0.002446 21 O 0.000004 -0.000109 0.000011 -0.000015 -0.000652 -0.001148 22 O 0.000029 0.000237 0.000004 0.000006 0.000672 0.000546 7 8 9 10 11 12 1 H -0.000159 -0.000149 0.000149 -0.000086 -0.000293 0.000102 2 C 0.010690 -0.011106 0.004855 -0.001528 -0.004347 -0.000470 3 H 0.001254 -0.001069 -0.000149 -0.000055 -0.000350 0.000038 4 H -0.001117 0.000920 -0.000049 0.000061 0.000018 -0.000037 5 C -0.004863 0.009513 0.007265 -0.001355 -0.006683 0.001031 6 C 0.019104 -0.027452 0.015903 -0.000885 -0.033767 0.003460 7 H 0.087037 -0.051764 -0.011761 -0.004520 -0.031303 -0.014512 8 H -0.051764 0.063740 -0.018036 0.007001 0.018959 0.017413 9 C -0.011761 -0.018036 0.117637 -0.010117 -0.086360 0.016207 10 H -0.004520 0.007001 -0.010117 0.007871 0.003428 0.001975 11 H -0.031303 0.018959 -0.086360 0.003428 0.121701 0.020776 12 C -0.014512 0.017413 0.016207 0.001975 0.020776 -0.082859 13 H 0.005321 -0.006498 0.004857 -0.000410 -0.011587 0.008545 14 H -0.005472 0.003246 -0.011638 0.000185 0.006736 0.021259 15 C 0.005563 -0.004130 -0.006653 -0.002654 -0.006466 -0.001231 16 H -0.004359 0.001468 0.002243 0.000421 0.002463 0.000244 17 H -0.000212 -0.000711 -0.003405 -0.000617 -0.002686 -0.001586 18 H 0.002348 -0.001052 -0.000199 -0.000427 -0.000827 -0.000009 19 O -0.004307 0.005067 -0.002111 0.001245 0.003185 0.000847 20 H 0.001405 -0.002930 0.000643 -0.000579 -0.000690 -0.000591 21 O -0.000740 -0.000215 -0.018448 -0.002710 0.036426 -0.022549 22 O 0.000485 -0.000148 0.006159 0.007197 -0.019170 0.019182 13 14 15 16 17 18 1 H 0.000070 -0.000074 0.000014 0.000031 0.000134 -0.000137 2 C 0.000558 -0.000484 0.004983 -0.000446 0.003127 -0.000342 3 H 0.000022 -0.000054 0.000412 -0.000076 0.000161 -0.000012 4 H 0.000003 -0.000006 -0.000411 0.000207 -0.000064 -0.000651 5 C 0.000691 -0.000903 -0.004863 0.002299 0.000724 -0.003376 6 C -0.000027 -0.004389 0.010275 0.000093 0.005848 -0.002114 7 H 0.005321 -0.005472 0.005563 -0.004359 -0.000212 0.002348 8 H -0.006498 0.003246 -0.004130 0.001468 -0.000711 -0.001052 9 C 0.004857 -0.011638 -0.006653 0.002243 -0.003405 -0.000199 10 H -0.000410 0.000185 -0.002654 0.000421 -0.000617 -0.000427 11 H -0.011587 0.006736 -0.006466 0.002463 -0.002686 -0.000827 12 C 0.008545 0.021259 -0.001231 0.000244 -0.001586 -0.000009 13 H 0.000955 -0.002620 0.000187 -0.000053 0.000146 0.000021 14 H -0.002620 0.001962 -0.000173 0.000058 0.000054 -0.000010 15 C 0.000187 -0.000173 0.007083 -0.004462 0.000555 0.003823 16 H -0.000053 0.000058 -0.004462 0.003025 -0.001223 -0.002393 17 H 0.000146 0.000054 0.000555 -0.001223 0.000301 0.000697 18 H 0.000021 -0.000010 0.003823 -0.002393 0.000697 0.005382 19 O -0.000378 0.000136 -0.002302 0.000729 -0.000820 -0.001072 20 H 0.000171 -0.000024 0.000322 -0.000138 -0.000048 0.000290 21 O 0.006222 -0.005907 0.000059 0.000023 -0.000529 0.000036 22 O -0.010861 0.002758 0.000101 -0.000012 0.000184 -0.000001 19 20 21 22 1 H 0.000130 -0.000070 0.000004 0.000029 2 C -0.002561 0.001812 -0.000109 0.000237 3 H -0.000193 0.000103 0.000011 0.000004 4 H 0.000422 -0.000242 -0.000015 0.000006 5 C 0.002191 -0.001453 -0.000652 0.000672 6 C -0.001548 0.002446 -0.001148 0.000546 7 H -0.004307 0.001405 -0.000740 0.000485 8 H 0.005067 -0.002930 -0.000215 -0.000148 9 C -0.002111 0.000643 -0.018448 0.006159 10 H 0.001245 -0.000579 -0.002710 0.007197 11 H 0.003185 -0.000690 0.036426 -0.019170 12 C 0.000847 -0.000591 -0.022549 0.019182 13 H -0.000378 0.000171 0.006222 -0.010861 14 H 0.000136 -0.000024 -0.005907 0.002758 15 C -0.002302 0.000322 0.000059 0.000101 16 H 0.000729 -0.000138 0.000023 -0.000012 17 H -0.000820 -0.000048 -0.000529 0.000184 18 H -0.001072 0.000290 0.000036 -0.000001 19 O 0.002193 -0.000936 0.000229 -0.000133 20 H -0.000936 0.000441 -0.000059 -0.000017 21 O 0.000229 -0.000059 0.455029 -0.156621 22 O -0.000133 -0.000017 -0.156621 0.853915 Mulliken charges and spin densities: 1 2 1 H 0.262358 -0.000021 2 C -1.579210 0.000063 3 H 0.275820 -0.000032 4 H 0.248929 -0.000106 5 C 2.347965 -0.000540 6 C -0.727316 0.000743 7 H 0.312836 -0.001883 8 H 0.354097 0.002069 9 C -0.328932 0.006991 10 H 0.286764 0.003441 11 H 0.195821 0.009164 12 C -0.313846 -0.012764 13 H 0.314638 -0.004663 14 H 0.231177 0.004641 15 C -1.352192 0.000032 16 H 0.305401 0.000139 17 H 0.278400 0.000029 18 H 0.211922 -0.000023 19 O -0.889134 0.000014 20 H 0.123733 -0.000145 21 O -0.215813 0.288338 22 O -0.343419 0.704513 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.792104 -0.000097 5 C 2.347965 -0.000540 6 C -0.060382 0.000930 9 C 0.153654 0.019596 12 C 0.231969 -0.012786 15 C -0.556469 0.000177 19 O -0.765401 -0.000131 21 O -0.215813 0.288338 22 O -0.343419 0.704513 Electronic spatial extent (au): = 1846.0151 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6786 Y= 3.0431 Z= -0.1655 Tot= 4.0574 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.5080 YY= -58.1339 ZZ= -52.4133 XY= 2.2089 XZ= 0.5557 YZ= -0.9454 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.1563 YY= 1.2178 ZZ= 6.9385 XY= 2.2089 XZ= 0.5557 YZ= -0.9454 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.0610 YYY= 0.4943 ZZZ= -13.0471 XYY= 11.5273 XXY= 15.9163 XXZ= -0.9858 XZZ= 0.7151 YZZ= -2.4284 YYZ= 2.6310 XYZ= -0.8513 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1976.5152 YYYY= -283.0611 ZZZZ= -226.6293 XXXY= 49.5145 XXXZ= -0.1038 YYYX= -2.8049 YYYZ= 6.6733 ZZZX= 20.7338 ZZZY= 12.8653 XXYY= -357.5981 XXZZ= -336.6252 YYZZ= -83.2500 XXYZ= -6.1233 YYXZ= -2.2594 ZZXY= 3.7476 N-N= 4.810132968926D+02 E-N=-2.042078142712D+03 KE= 4.593180517472D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.00053 0.00019 0.00018 2 C(13) 0.00005 0.06124 0.02185 0.02043 3 H(1) 0.00000 -0.01164 -0.00415 -0.00388 4 H(1) 0.00002 0.11060 0.03947 0.03689 5 C(13) 0.00050 0.56078 0.20010 0.18706 6 C(13) -0.00081 -0.90806 -0.32402 -0.30290 7 H(1) 0.00009 0.40813 0.14563 0.13614 8 H(1) 0.00000 -0.02223 -0.00793 -0.00742 9 C(13) 0.00654 7.35390 2.62405 2.45300 10 H(1) -0.00010 -0.42911 -0.15312 -0.14313 11 H(1) -0.00019 -0.85644 -0.30560 -0.28568 12 C(13) -0.01110 -12.47531 -4.45150 -4.16132 13 H(1) 0.00305 13.61595 4.85851 4.54179 14 H(1) 0.00039 1.74242 0.62174 0.58121 15 C(13) 0.00002 0.02015 0.00719 0.00672 16 H(1) 0.00000 0.00472 0.00168 0.00157 17 H(1) 0.00000 -0.00537 -0.00192 -0.00179 18 H(1) 0.00000 -0.01718 -0.00613 -0.00573 19 O(17) 0.00005 -0.03056 -0.01091 -0.01019 20 H(1) 0.00000 0.00376 0.00134 0.00125 21 O(17) 0.04062 -24.62103 -8.78540 -8.21269 22 O(17) 0.03953 -23.96400 -8.55095 -7.99353 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000857 -0.000419 -0.000438 2 Atom 0.001176 -0.000532 -0.000644 3 Atom 0.000796 -0.000321 -0.000474 4 Atom 0.000756 -0.000359 -0.000396 5 Atom 0.002784 -0.001278 -0.001505 6 Atom 0.003785 -0.001808 -0.001977 7 Atom 0.002021 -0.000430 -0.001590 8 Atom 0.002522 -0.001091 -0.001431 9 Atom 0.019765 -0.002579 -0.017185 10 Atom 0.012836 -0.005620 -0.007215 11 Atom 0.006055 -0.005249 -0.000805 12 Atom 0.010873 0.000377 -0.011250 13 Atom 0.001232 0.002771 -0.004002 14 Atom -0.000048 0.007347 -0.007298 15 Atom 0.001530 -0.000845 -0.000686 16 Atom 0.001123 -0.000726 -0.000397 17 Atom 0.001743 -0.001012 -0.000731 18 Atom 0.000936 -0.000498 -0.000438 19 Atom 0.001889 -0.000966 -0.000923 20 Atom 0.001574 -0.000934 -0.000641 21 Atom -0.039202 0.200129 -0.160928 22 Atom -0.065632 0.356473 -0.290841 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000384 0.000314 -0.000102 2 Atom -0.000458 0.000138 -0.000038 3 Atom -0.000422 -0.000064 0.000037 4 Atom -0.000094 0.000055 -0.000005 5 Atom 0.000304 0.000046 0.000033 6 Atom -0.002142 0.000846 -0.000235 7 Atom -0.001961 -0.000499 0.000262 8 Atom -0.001797 0.001230 -0.000615 9 Atom 0.015440 0.001189 0.002691 10 Atom 0.001697 0.000418 0.001865 11 Atom 0.000126 -0.006316 -0.000710 12 Atom -0.012786 0.003849 0.000551 13 Atom -0.011849 0.008160 -0.006896 14 Atom -0.011159 -0.002641 0.002243 15 Atom 0.000099 -0.000695 -0.000019 16 Atom -0.000191 -0.000789 0.000089 17 Atom 0.000621 -0.001145 -0.000254 18 Atom 0.000173 -0.000364 -0.000045 19 Atom 0.000327 0.000519 0.000041 20 Atom 0.000190 0.000855 0.000106 21 Atom 0.852776 -0.702033 -0.855177 22 Atom 1.646300 -1.309271 -1.525117 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0005 -0.285 -0.102 -0.095 0.1213 0.8533 0.5071 1 H(1) Bbb -0.0005 -0.269 -0.096 -0.090 -0.3195 -0.4502 0.8338 Bcc 0.0010 0.554 0.198 0.185 0.9398 -0.2632 0.2180 Baa -0.0007 -0.088 -0.031 -0.029 0.0234 0.3726 0.9277 2 C(13) Bbb -0.0006 -0.087 -0.031 -0.029 0.2530 0.8955 -0.3661 Bcc 0.0013 0.175 0.062 0.058 0.9672 -0.2433 0.0733 Baa -0.0005 -0.260 -0.093 -0.087 -0.1250 -0.5101 0.8510 3 H(1) Bbb -0.0005 -0.242 -0.086 -0.081 0.2968 0.7992 0.5226 Bcc 0.0009 0.502 0.179 0.167 0.9467 -0.3179 -0.0515 Baa -0.0004 -0.213 -0.076 -0.071 -0.0465 0.0168 0.9988 4 H(1) Bbb -0.0004 -0.196 -0.070 -0.065 0.0841 0.9964 -0.0128 Bcc 0.0008 0.409 0.146 0.136 0.9954 -0.0834 0.0478 Baa -0.0015 -0.203 -0.072 -0.068 -0.0007 -0.1412 0.9900 5 C(13) Bbb -0.0013 -0.174 -0.062 -0.058 -0.0753 0.9872 0.1407 Bcc 0.0028 0.377 0.134 0.126 0.9972 0.0744 0.0113 Baa -0.0025 -0.341 -0.122 -0.114 0.3318 0.9371 -0.1080 6 C(13) Bbb -0.0021 -0.280 -0.100 -0.093 -0.0890 0.1450 0.9854 Bcc 0.0046 0.621 0.222 0.207 0.9391 -0.3174 0.1315 Baa -0.0017 -0.885 -0.316 -0.295 0.1465 0.0232 0.9889 7 H(1) Bbb -0.0015 -0.809 -0.289 -0.270 0.4731 0.8763 -0.0906 Bcc 0.0032 1.694 0.604 0.565 0.8687 -0.4812 -0.1174 Baa -0.0019 -1.021 -0.364 -0.341 0.1363 0.7662 0.6280 8 H(1) Bbb -0.0017 -0.918 -0.328 -0.306 -0.4343 -0.5235 0.7330 Bcc 0.0036 1.940 0.692 0.647 0.8904 -0.3726 0.2614 Baa -0.0178 -2.385 -0.851 -0.795 0.0685 -0.2411 0.9681 9 C(13) Bbb -0.0100 -1.341 -0.479 -0.447 -0.4541 0.8565 0.2454 Bcc 0.0278 3.726 1.330 1.243 0.8883 0.4565 0.0508 Baa -0.0085 -4.515 -1.611 -1.506 0.0284 -0.5602 0.8279 10 H(1) Bbb -0.0045 -2.425 -0.865 -0.809 -0.0939 0.8230 0.5602 Bcc 0.0130 6.940 2.476 2.315 0.9952 0.0936 0.0292 Baa -0.0056 -2.968 -1.059 -0.990 0.2219 0.8773 0.4257 11 H(1) Bbb -0.0043 -2.276 -0.812 -0.759 0.4625 -0.4790 0.7461 Bcc 0.0098 5.243 1.871 1.749 0.8584 0.0313 -0.5120 Baa -0.0129 -1.736 -0.619 -0.579 -0.3319 -0.3550 0.8740 12 C(13) Bbb -0.0068 -0.910 -0.325 -0.304 0.4450 0.7580 0.4769 Bcc 0.0197 2.646 0.944 0.883 0.8317 -0.5472 0.0936 Baa -0.0106 -5.671 -2.024 -1.892 0.7581 0.4089 -0.5080 13 H(1) Bbb -0.0082 -4.371 -1.560 -1.458 0.1569 0.6417 0.7507 Bcc 0.0188 10.042 3.583 3.350 -0.6330 0.6488 -0.4224 Baa -0.0088 -4.686 -1.672 -1.563 0.6771 0.3809 0.6296 14 H(1) Bbb -0.0071 -3.794 -1.354 -1.266 -0.4485 -0.4646 0.7635 Bcc 0.0159 8.480 3.026 2.829 -0.5834 0.7994 0.1438 Baa -0.0009 -0.119 -0.043 -0.040 0.2773 -0.2349 0.9316 15 C(13) Bbb -0.0008 -0.114 -0.041 -0.038 0.0286 0.9712 0.2364 Bcc 0.0017 0.233 0.083 0.078 0.9604 0.0389 -0.2761 Baa -0.0007 -0.400 -0.143 -0.133 -0.0755 0.9133 -0.4003 16 H(1) Bbb -0.0007 -0.389 -0.139 -0.130 0.3942 0.3961 0.8293 Bcc 0.0015 0.789 0.281 0.263 0.9159 -0.0952 -0.3899 Baa -0.0012 -0.631 -0.225 -0.210 0.3073 0.2474 0.9189 17 H(1) Bbb -0.0011 -0.610 -0.218 -0.204 -0.2696 0.9487 -0.1652 Bcc 0.0023 1.241 0.443 0.414 0.9126 0.1970 -0.3582 Baa -0.0005 -0.282 -0.101 -0.094 0.2068 0.2428 0.9478 18 H(1) Bbb -0.0005 -0.277 -0.099 -0.092 -0.1671 0.9632 -0.2103 Bcc 0.0010 0.559 0.199 0.186 0.9640 0.1149 -0.2398 Baa -0.0010 0.074 0.027 0.025 -0.2054 0.5636 0.8001 19 O(17) Bbb -0.0010 0.072 0.026 0.024 0.0105 0.8188 -0.5740 Bcc 0.0020 -0.146 -0.052 -0.049 0.9786 0.1095 0.1741 Baa -0.0010 -0.524 -0.187 -0.175 0.1458 0.7794 -0.6093 20 H(1) Bbb -0.0009 -0.481 -0.172 -0.160 -0.2981 0.6219 0.7242 Bcc 0.0019 1.004 0.358 0.335 0.9433 0.0760 0.3230 Baa -0.8550 61.866 22.075 20.636 0.0687 0.5941 0.8015 21 O(17) Bbb -0.7712 55.805 19.912 18.614 0.8305 -0.4792 0.2839 Bcc 1.6262 -117.671 -41.988 -39.251 0.5527 0.6461 -0.5263 Baa -1.5332 110.938 39.585 37.005 -0.3338 0.7508 0.5699 22 O(17) Bbb -1.4908 107.870 38.491 35.981 0.7562 -0.1477 0.6374 Bcc 3.0239 -218.808 -78.076 -72.986 0.5628 0.6438 -0.5185 --------------------------------------------------------------------------------- 1\1\GINC-NODE362\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\05-Apr-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\M046\\0,2\H,2.82852683 72,-1.1601827649,-1.5067864583\C,2.9825768641,-0.7907736162,-0.4900282 396\H,3.1155341534,-1.6545687844,0.1622000292\H,3.8970485715,-0.198863 6213,-0.4735347277\C,1.7995783222,0.0617177681,-0.0380728224\C,0.50624 41475,-0.7633406382,-0.1414116981\H,0.6256475807,-1.6750633567,0.45079 47899\H,0.4024373267,-1.0869373998,-1.1832975613\C,-0.7575707042,-0.02 66006767,0.2849263324\H,-0.8187905891,0.9326072875,-0.2290363701\H,-0. 7408806147,0.1735910811,1.3570737035\C,-1.9926918967,-0.839788352,-0.0 383111078\H,-2.0918476958,-1.0247518857,-1.1079893931\H,-2.0103948741, -1.7871425866,0.5007840389\C,2.0301525742,0.58289152,1.3729738352\H,2. 0337751767,-0.2383302955,2.0901812677\H,1.2536106161,1.2917002437,1.65 48922268\H,2.9890764704,1.0967293349,1.4268876074\O,1.7029032064,1.224 8112594,-0.8590217751\H,1.6650990966,0.9527066607,-1.777274677\O,-3.19 57974023,-0.1678542368,0.3971461999\O,-3.505740167,0.8192570593,-0.392 8802004\\Version=EM64L-G09RevD.01\State=2-A\HF=-462.0456003\S2=0.75459 \S2-1=0.\S2A=0.750014\RMSD=4.153e-09\RMSF=3.067e-06\Dipole=1.0517132,- 1.1950655,-0.1181088\Quadrupole=-6.0641404,0.8535853,5.2105551,1.66842 93,-0.2764199,0.5260681\PG=C01 [X(C6H13O3)]\\@ IF THERE IS ONE WAY BETTER THAN ANOTHER IT IS THE WAY OF NATURE. -- ARISTOTLE Job cpu time: 5 days 6 hours 8 minutes 10.7 seconds. File lengths (MBytes): RWF= 539 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 5 00:10:59 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-r046-avtz.chk" ---- M046 ---- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,2.8285268372,-1.1601827649,-1.5067864583 C,0,2.9825768641,-0.7907736162,-0.4900282396 H,0,3.1155341534,-1.6545687844,0.1622000292 H,0,3.8970485715,-0.1988636213,-0.4735347277 C,0,1.7995783222,0.0617177681,-0.0380728224 C,0,0.5062441475,-0.7633406382,-0.1414116981 H,0,0.6256475807,-1.6750633567,0.4507947899 H,0,0.4024373267,-1.0869373998,-1.1832975613 C,0,-0.7575707042,-0.0266006767,0.2849263324 H,0,-0.8187905891,0.9326072875,-0.2290363701 H,0,-0.7408806147,0.1735910811,1.3570737035 C,0,-1.9926918967,-0.839788352,-0.0383111078 H,0,-2.0918476958,-1.0247518857,-1.1079893931 H,0,-2.0103948741,-1.7871425866,0.5007840389 C,0,2.0301525742,0.58289152,1.3729738352 H,0,2.0337751767,-0.2383302955,2.0901812677 H,0,1.2536106161,1.2917002437,1.6548922268 H,0,2.9890764704,1.0967293349,1.4268876074 O,0,1.7029032064,1.2248112594,-0.8590217751 H,0,1.6650990966,0.9527066607,-1.777274677 O,0,-3.1957974023,-0.1678542368,0.3971461999 O,0,-3.505740167,0.8192570593,-0.3928802004 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0927 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0905 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0894 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5266 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5376 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5218 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4269 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0937 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0959 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5237 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0899 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0908 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5137 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0901 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0901 calculate D2E/DX2 analytically ! ! R16 R(12,21) 1.4452 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0903 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0885 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0893 calculate D2E/DX2 analytically ! ! R20 R(19,20) 0.9585 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.3018 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 107.8141 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.4275 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.7945 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.6002 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 111.0843 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.0344 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.4075 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 110.3861 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 109.7156 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 111.934 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 109.9824 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 105.3417 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 108.6079 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 107.5788 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 114.7976 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.1988 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 110.0051 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.2815 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 109.8866 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 110.552 calculate D2E/DX2 analytically ! ! A21 A(6,9,12) 110.933 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 107.6276 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.0416 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 108.7215 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 112.0196 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 111.9936 calculate D2E/DX2 analytically ! ! A27 A(9,12,21) 111.4174 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 109.6536 calculate D2E/DX2 analytically ! ! A29 A(13,12,21) 107.3882 calculate D2E/DX2 analytically ! ! A30 A(14,12,21) 103.9763 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 110.6391 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 110.7971 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 109.9279 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.8115 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.6522 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 107.9408 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 108.8116 calculate D2E/DX2 analytically ! ! A38 A(12,21,22) 111.5866 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 56.979 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) -179.4185 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -63.7602 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -62.8321 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 60.7704 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) 176.4287 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 176.8724 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -59.5252 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 56.1331 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) 56.3098 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -58.2375 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) 179.8962 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -66.375 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 179.0777 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 57.2114 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 176.8866 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 62.3393 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -59.527 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -66.3979 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) 172.8289 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 53.6073 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 55.729 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -65.0443 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) 175.7342 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 175.2333 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 54.46 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -64.7615 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) 54.2687 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) -66.1221 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) 173.0865 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) 51.1089 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) -67.5466 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,12) 171.7614 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) 173.9476 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) 55.2921 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,12) -65.3999 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) -69.8278 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 171.5166 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,12) 50.8246 calculate D2E/DX2 analytically ! ! D40 D(6,9,12,13) -61.3528 calculate D2E/DX2 analytically ! ! D41 D(6,9,12,14) 62.3316 calculate D2E/DX2 analytically ! ! D42 D(6,9,12,21) 178.3222 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,13) 59.7986 calculate D2E/DX2 analytically ! ! D44 D(10,9,12,14) -176.517 calculate D2E/DX2 analytically ! ! D45 D(10,9,12,21) -60.5263 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,13) 176.8779 calculate D2E/DX2 analytically ! ! D47 D(11,9,12,14) -59.4377 calculate D2E/DX2 analytically ! ! D48 D(11,9,12,21) 56.553 calculate D2E/DX2 analytically ! ! D49 D(9,12,21,22) 75.425 calculate D2E/DX2 analytically ! ! D50 D(13,12,21,22) -47.5897 calculate D2E/DX2 analytically ! ! D51 D(14,12,21,22) -163.7658 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 2.828527 -1.160183 -1.506786 2 6 0 2.982577 -0.790774 -0.490028 3 1 0 3.115534 -1.654569 0.162200 4 1 0 3.897049 -0.198864 -0.473535 5 6 0 1.799578 0.061718 -0.038073 6 6 0 0.506244 -0.763341 -0.141412 7 1 0 0.625648 -1.675063 0.450795 8 1 0 0.402437 -1.086937 -1.183298 9 6 0 -0.757571 -0.026601 0.284926 10 1 0 -0.818791 0.932607 -0.229036 11 1 0 -0.740881 0.173591 1.357074 12 6 0 -1.992692 -0.839788 -0.038311 13 1 0 -2.091848 -1.024752 -1.107989 14 1 0 -2.010395 -1.787143 0.500784 15 6 0 2.030153 0.582892 1.372974 16 1 0 2.033775 -0.238330 2.090181 17 1 0 1.253611 1.291700 1.654892 18 1 0 2.989076 1.096729 1.426888 19 8 0 1.702903 1.224811 -0.859022 20 1 0 1.665099 0.952707 -1.777275 21 8 0 -3.195797 -0.167854 0.397146 22 8 0 -3.505740 0.819257 -0.392880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092699 0.000000 3 H 1.764173 1.090514 0.000000 4 H 1.770164 1.089444 1.770311 0.000000 5 C 2.169999 1.526595 2.171978 2.157988 0.000000 6 C 2.723000 2.500902 2.773961 3.453476 1.537567 7 H 2.991639 2.687421 2.506640 3.706159 2.152560 8 H 2.448657 2.688021 3.081146 3.674880 2.140783 9 C 4.165974 3.895282 4.203128 4.719154 2.578980 10 H 4.394922 4.181932 4.724982 4.855836 2.766003 11 H 4.766688 4.266840 4.431910 5.000024 2.900497 12 C 5.050072 4.995973 5.176683 5.940475 3.897952 13 H 4.938367 5.117266 5.396932 6.078775 4.179514 14 H 5.276228 5.186928 5.138810 6.194337 4.269022 15 C 3.459585 2.502967 2.765909 2.739715 1.521788 16 H 3.797317 2.804086 2.625461 3.169540 2.162023 17 H 4.299803 3.453506 3.791489 3.706716 2.162653 18 H 3.704844 2.690219 3.030688 2.472768 2.152269 19 O 2.715663 2.415844 3.365895 2.643809 1.426916 20 H 2.427144 2.536232 3.558540 2.829744 1.958767 21 O 6.395479 6.272752 6.488330 7.146154 5.019552 22 O 6.729183 6.685798 7.090078 7.472908 5.370862 6 7 8 9 10 6 C 0.000000 7 H 1.093711 0.000000 8 H 1.095909 1.750992 0.000000 9 C 1.523738 2.158294 2.150724 0.000000 10 H 2.153981 3.057535 2.545697 1.089947 0.000000 11 H 2.163012 2.471086 3.057711 1.090805 1.760091 12 C 2.502230 2.791525 2.666218 1.513698 2.134434 13 H 2.784365 3.199608 2.496196 2.171823 2.494892 14 H 2.791784 2.638898 3.024595 2.171560 3.057711 15 C 2.535350 2.814500 3.460102 3.053969 3.287129 16 H 2.754813 2.595113 3.754605 3.330974 3.858367 17 H 2.829922 3.262802 3.799702 2.767594 2.823647 18 H 3.476187 3.771126 4.274596 4.074716 4.155583 19 O 2.428931 3.359371 2.672180 2.988073 2.615570 20 H 2.638903 3.598601 2.471289 3.328820 2.926970 21 O 3.788108 4.108284 4.036064 2.444892 2.693192 22 O 4.320170 4.899162 4.419524 2.954206 2.694326 11 12 13 14 15 11 H 0.000000 12 C 2.130978 0.000000 13 H 3.055761 1.090071 0.000000 14 H 2.487845 1.090145 1.782141 0.000000 15 C 2.801143 4.494332 5.072532 4.764851 0.000000 16 H 2.899283 4.593982 5.278969 4.613059 1.090323 17 H 2.305832 4.236586 4.918491 4.633030 1.088534 18 H 3.843129 5.542105 6.061524 5.845434 1.089253 19 O 3.462401 4.312025 4.418445 4.970867 2.345412 20 H 4.027394 4.429048 4.298015 5.119139 3.192819 21 O 2.657943 1.445193 2.053877 2.009481 5.369023 22 O 3.335217 2.273206 2.431222 3.134966 5.815515 16 17 18 19 20 16 H 0.000000 17 H 1.771758 0.000000 18 H 1.770577 1.761205 0.000000 19 O 3.308785 2.554624 2.626029 0.000000 20 H 4.063460 3.473328 3.469916 0.958467 0.000000 21 O 5.497251 4.848655 6.396265 5.245450 5.441698 22 O 6.162006 5.202691 6.750644 5.245162 5.354618 21 22 21 O 0.000000 22 O 1.301766 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 -2.831690 1.213415 -1.445926 2 6 0 -2.978790 0.804741 -0.443260 3 1 0 -3.108564 1.642475 0.242729 4 1 0 -3.892451 0.211350 -0.443860 5 6 0 -1.791931 -0.062929 -0.032157 6 6 0 -0.500243 0.767327 -0.111726 7 1 0 -0.616904 1.655294 0.516055 8 1 0 -0.403493 1.131125 -1.140953 9 6 0 0.767132 0.016427 0.277743 10 1 0 0.826168 -0.922098 -0.273321 11 1 0 0.757548 -0.225106 1.341428 12 6 0 1.999212 0.843244 -0.021644 13 1 0 2.091294 1.069581 -1.083976 14 1 0 2.019273 1.769063 0.553572 15 6 0 -2.012850 -0.638612 1.359110 16 1 0 -2.012826 0.154250 2.107558 17 1 0 -1.233695 -1.356701 1.608451 18 1 0 -2.970812 -1.155498 1.399204 19 8 0 -1.699173 -1.193263 -0.898085 20 1 0 -1.667572 -0.885794 -1.805345 21 8 0 3.205863 0.156663 0.379830 22 8 0 3.511878 -0.798717 -0.449747 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5395787 0.6464669 0.6325152 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 481.0276961608 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 = 481.0132968926 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.62D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r046-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) = -462.045600263 A.U. after 1 cycles NFock= 1 Conv=0.54D-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 0.15746859D+03 **** Warning!!: The largest beta MO coefficient is 0.16004414D+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= 6.56D+01 1.30D+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 2.64D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 5.00D-01 6.83D-02. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 7.07D-03 6.76D-03. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 8.80D-05 8.06D-04. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 1.05D-06 6.75D-05. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 1.05D-08 8.13D-06. 38 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 9.39D-11 6.51D-07. 3 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 8.49D-13 5.91D-08. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 1.04D-14 7.51D-09. 3 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 1.21D-15 2.81D-09. 3 vectors produced by pass 11 Test12= 7.16D-14 1.45D-09 XBig12= 1.87D-15 4.06D-09. 3 vectors produced by pass 12 Test12= 7.16D-14 1.45D-09 XBig12= 2.00D-15 6.57D-09. 3 vectors produced by pass 13 Test12= 7.16D-14 1.45D-09 XBig12= 4.26D-15 7.58D-09. 3 vectors produced by pass 14 Test12= 7.16D-14 1.45D-09 XBig12= 9.64D-15 1.52D-08. 3 vectors produced by pass 15 Test12= 7.16D-14 1.45D-09 XBig12= 2.37D-15 3.26D-09. 3 vectors produced by pass 16 Test12= 7.16D-14 1.45D-09 XBig12= 4.54D-15 5.48D-09. 3 vectors produced by pass 17 Test12= 7.16D-14 1.45D-09 XBig12= 3.56D-15 3.78D-09. 3 vectors produced by pass 18 Test12= 7.16D-14 1.45D-09 XBig12= 1.41D-15 2.55D-09. 3 vectors produced by pass 19 Test12= 7.16D-14 1.45D-09 XBig12= 4.73D-15 4.68D-09. 3 vectors produced by pass 20 Test12= 7.16D-14 1.45D-09 XBig12= 1.46D-14 8.23D-09. 3 vectors produced by pass 21 Test12= 7.16D-14 1.45D-09 XBig12= 1.79D-15 3.02D-09. 3 vectors produced by pass 22 Test12= 7.16D-14 1.45D-09 XBig12= 3.03D-15 3.39D-09. 3 vectors produced by pass 23 Test12= 7.16D-14 1.45D-09 XBig12= 3.13D-15 3.84D-09. 3 vectors produced by pass 24 Test12= 7.16D-14 1.45D-09 XBig12= 3.77D-15 4.47D-09. 3 vectors produced by pass 25 Test12= 7.16D-14 1.45D-09 XBig12= 3.18D-15 3.78D-09. 3 vectors produced by pass 26 Test12= 7.16D-14 1.45D-09 XBig12= 2.33D-15 2.91D-09. 3 vectors produced by pass 27 Test12= 7.16D-14 1.45D-09 XBig12= 3.24D-15 3.75D-09. 3 vectors produced by pass 28 Test12= 7.16D-14 1.45D-09 XBig12= 5.97D-15 5.35D-09. 2 vectors produced by pass 29 Test12= 7.16D-14 1.45D-09 XBig12= 1.27D-15 2.19D-09. InvSVY: IOpt=1 It= 1 EMax= 3.73D-14 Solved reduced A of dimension 565 with 69 vectors. Isotropic polarizability for W= 0.000000 89.73 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 -- -19.37217 -19.31939 -19.25593 -10.35401 -10.35128 Alpha occ. eigenvalues -- -10.29678 -10.29438 -10.28288 -10.27701 -1.30626 Alpha occ. eigenvalues -- -1.13478 -0.98740 -0.91691 -0.86807 -0.80069 Alpha occ. eigenvalues -- -0.78088 -0.71372 -0.67449 -0.61875 -0.60878 Alpha occ. eigenvalues -- -0.59519 -0.58020 -0.56203 -0.54876 -0.53383 Alpha occ. eigenvalues -- -0.50284 -0.48615 -0.47744 -0.46767 -0.45730 Alpha occ. eigenvalues -- -0.45515 -0.43944 -0.42726 -0.40788 -0.37240 Alpha occ. eigenvalues -- -0.36556 -0.35766 Alpha virt. eigenvalues -- 0.02413 0.03398 0.03516 0.04112 0.05216 Alpha virt. eigenvalues -- 0.05299 0.05621 0.05853 0.06212 0.07461 Alpha virt. eigenvalues -- 0.07889 0.08488 0.08674 0.10047 0.10640 Alpha virt. eigenvalues -- 0.10902 0.11236 0.11773 0.12041 0.12148 Alpha virt. eigenvalues -- 0.12621 0.13321 0.13754 0.13991 0.14254 Alpha virt. eigenvalues -- 0.14632 0.14918 0.15696 0.15766 0.16330 Alpha virt. eigenvalues -- 0.16822 0.17503 0.18228 0.18326 0.19210 Alpha virt. eigenvalues -- 0.20079 0.20480 0.20646 0.21316 0.21510 Alpha virt. eigenvalues -- 0.22230 0.22561 0.23151 0.23293 0.23685 Alpha virt. eigenvalues -- 0.24502 0.24886 0.25025 0.25674 0.25952 Alpha virt. eigenvalues -- 0.26128 0.26664 0.27678 0.27946 0.28654 Alpha virt. eigenvalues -- 0.28857 0.29223 0.30002 0.30553 0.30642 Alpha virt. eigenvalues -- 0.31003 0.31807 0.32089 0.32190 0.33364 Alpha virt. eigenvalues -- 0.34064 0.34427 0.34626 0.34805 0.35424 Alpha virt. eigenvalues -- 0.36168 0.36410 0.36712 0.36909 0.37144 Alpha virt. eigenvalues -- 0.37819 0.38052 0.38174 0.38575 0.39288 Alpha virt. eigenvalues -- 0.39424 0.40595 0.41046 0.41287 0.41735 Alpha virt. eigenvalues -- 0.42287 0.42496 0.42713 0.43070 0.44130 Alpha virt. eigenvalues -- 0.44487 0.44766 0.44842 0.45705 0.45971 Alpha virt. eigenvalues -- 0.46387 0.46934 0.47263 0.48014 0.48423 Alpha virt. eigenvalues -- 0.49086 0.49765 0.49899 0.50710 0.51395 Alpha virt. eigenvalues -- 0.51845 0.52195 0.52300 0.53032 0.53140 Alpha virt. eigenvalues -- 0.53858 0.54321 0.55273 0.55457 0.56129 Alpha virt. eigenvalues -- 0.56564 0.56881 0.57096 0.58782 0.59122 Alpha virt. eigenvalues -- 0.59577 0.59891 0.60396 0.61163 0.61192 Alpha virt. eigenvalues -- 0.61649 0.62454 0.62841 0.63062 0.63925 Alpha virt. eigenvalues -- 0.64640 0.65903 0.66372 0.68036 0.68466 Alpha virt. eigenvalues -- 0.69246 0.69438 0.70130 0.70203 0.71853 Alpha virt. eigenvalues -- 0.72210 0.72988 0.73826 0.74305 0.75110 Alpha virt. eigenvalues -- 0.75359 0.75856 0.76418 0.76681 0.77737 Alpha virt. eigenvalues -- 0.77886 0.78312 0.79548 0.79815 0.80302 Alpha virt. eigenvalues -- 0.81010 0.81705 0.82289 0.83163 0.83241 Alpha virt. eigenvalues -- 0.83758 0.83970 0.84838 0.85186 0.85801 Alpha virt. eigenvalues -- 0.86646 0.86990 0.87913 0.88306 0.89206 Alpha virt. eigenvalues -- 0.89495 0.90509 0.90730 0.90985 0.91742 Alpha virt. eigenvalues -- 0.92157 0.92562 0.93681 0.94280 0.94725 Alpha virt. eigenvalues -- 0.95379 0.95813 0.95998 0.96693 0.98034 Alpha virt. eigenvalues -- 0.98533 0.99007 0.99320 0.99972 1.00213 Alpha virt. eigenvalues -- 1.00717 1.01295 1.01789 1.02508 1.04037 Alpha virt. eigenvalues -- 1.04723 1.05270 1.05721 1.06350 1.06496 Alpha virt. eigenvalues -- 1.07252 1.07811 1.08661 1.09122 1.09479 Alpha virt. eigenvalues -- 1.09812 1.10842 1.11315 1.12176 1.12876 Alpha virt. eigenvalues -- 1.13277 1.14216 1.14661 1.15668 1.16065 Alpha virt. eigenvalues -- 1.16758 1.17302 1.18867 1.18985 1.19556 Alpha virt. eigenvalues -- 1.19932 1.20503 1.21265 1.22162 1.22479 Alpha virt. eigenvalues -- 1.23094 1.23467 1.24068 1.25008 1.26345 Alpha virt. eigenvalues -- 1.27411 1.28312 1.29155 1.30043 1.30607 Alpha virt. eigenvalues -- 1.31699 1.32274 1.33379 1.33800 1.34452 Alpha virt. eigenvalues -- 1.35515 1.36410 1.37188 1.37241 1.38603 Alpha virt. eigenvalues -- 1.39849 1.40328 1.41150 1.41441 1.42073 Alpha virt. eigenvalues -- 1.42830 1.43512 1.44265 1.44975 1.45230 Alpha virt. eigenvalues -- 1.46140 1.47028 1.48129 1.49564 1.49788 Alpha virt. eigenvalues -- 1.50213 1.51170 1.51724 1.52804 1.53410 Alpha virt. eigenvalues -- 1.54237 1.54537 1.54971 1.55476 1.56580 Alpha virt. eigenvalues -- 1.57235 1.57905 1.58491 1.59234 1.59506 Alpha virt. eigenvalues -- 1.60381 1.60723 1.61383 1.62018 1.62467 Alpha virt. eigenvalues -- 1.63293 1.64051 1.64664 1.65249 1.65750 Alpha virt. eigenvalues -- 1.65973 1.66626 1.67386 1.67437 1.68091 Alpha virt. eigenvalues -- 1.68391 1.69929 1.70400 1.70981 1.72170 Alpha virt. eigenvalues -- 1.73130 1.73942 1.74429 1.75592 1.76149 Alpha virt. eigenvalues -- 1.76650 1.77395 1.78201 1.78550 1.78833 Alpha virt. eigenvalues -- 1.80464 1.81180 1.81659 1.83129 1.84067 Alpha virt. eigenvalues -- 1.84716 1.85414 1.87340 1.87513 1.87910 Alpha virt. eigenvalues -- 1.89336 1.89590 1.90161 1.90924 1.92327 Alpha virt. eigenvalues -- 1.92449 1.93862 1.94008 1.94938 1.95609 Alpha virt. eigenvalues -- 1.96079 1.97824 1.99934 2.00447 2.01045 Alpha virt. eigenvalues -- 2.01517 2.02148 2.03584 2.04224 2.04859 Alpha virt. eigenvalues -- 2.05378 2.06494 2.07494 2.08081 2.08613 Alpha virt. eigenvalues -- 2.10118 2.10950 2.11105 2.12601 2.13605 Alpha virt. eigenvalues -- 2.15120 2.15884 2.16978 2.17667 2.17961 Alpha virt. eigenvalues -- 2.18939 2.19872 2.20220 2.21235 2.22011 Alpha virt. eigenvalues -- 2.23193 2.24431 2.25012 2.25806 2.26864 Alpha virt. eigenvalues -- 2.27995 2.30075 2.30757 2.31501 2.32839 Alpha virt. eigenvalues -- 2.34766 2.35564 2.36888 2.38443 2.39152 Alpha virt. eigenvalues -- 2.40817 2.41190 2.43068 2.43600 2.44159 Alpha virt. eigenvalues -- 2.46921 2.47835 2.49949 2.50874 2.52196 Alpha virt. eigenvalues -- 2.53082 2.55677 2.57589 2.59698 2.60637 Alpha virt. eigenvalues -- 2.62768 2.63982 2.66214 2.66833 2.69835 Alpha virt. eigenvalues -- 2.72799 2.73450 2.74021 2.77911 2.79253 Alpha virt. eigenvalues -- 2.79380 2.81947 2.83429 2.86404 2.88333 Alpha virt. eigenvalues -- 2.89725 2.91529 2.94147 2.95352 2.97817 Alpha virt. eigenvalues -- 2.98966 3.00070 3.02238 3.03902 3.07268 Alpha virt. eigenvalues -- 3.08955 3.10015 3.11835 3.14675 3.16677 Alpha virt. eigenvalues -- 3.20107 3.22810 3.24758 3.26862 3.28144 Alpha virt. eigenvalues -- 3.29124 3.31409 3.32695 3.32856 3.35082 Alpha virt. eigenvalues -- 3.35448 3.36496 3.38262 3.39179 3.40775 Alpha virt. eigenvalues -- 3.42347 3.43272 3.45632 3.46920 3.48605 Alpha virt. eigenvalues -- 3.49797 3.50203 3.51448 3.52187 3.52727 Alpha virt. eigenvalues -- 3.53085 3.56089 3.56653 3.57563 3.58402 Alpha virt. eigenvalues -- 3.58765 3.60600 3.61128 3.62896 3.63888 Alpha virt. eigenvalues -- 3.64355 3.66183 3.66704 3.67699 3.68650 Alpha virt. eigenvalues -- 3.69150 3.70367 3.71608 3.73564 3.74066 Alpha virt. eigenvalues -- 3.74922 3.75230 3.76364 3.76770 3.78779 Alpha virt. eigenvalues -- 3.79192 3.79801 3.82102 3.82756 3.83796 Alpha virt. eigenvalues -- 3.85664 3.86524 3.88817 3.89003 3.89980 Alpha virt. eigenvalues -- 3.91533 3.92536 3.94206 3.94691 3.96112 Alpha virt. eigenvalues -- 3.97092 3.97955 3.99007 4.00312 4.02083 Alpha virt. eigenvalues -- 4.03159 4.04426 4.05638 4.06725 4.07520 Alpha virt. eigenvalues -- 4.09332 4.10688 4.11427 4.12931 4.13794 Alpha virt. eigenvalues -- 4.15056 4.15614 4.16844 4.18492 4.19063 Alpha virt. eigenvalues -- 4.20727 4.22653 4.23254 4.25623 4.27107 Alpha virt. eigenvalues -- 4.27307 4.29754 4.30799 4.33217 4.35235 Alpha virt. eigenvalues -- 4.35765 4.36454 4.37924 4.38680 4.39448 Alpha virt. eigenvalues -- 4.41099 4.43068 4.44064 4.45726 4.46965 Alpha virt. eigenvalues -- 4.49502 4.50764 4.51352 4.51927 4.53732 Alpha virt. eigenvalues -- 4.54427 4.55962 4.57312 4.58230 4.59107 Alpha virt. eigenvalues -- 4.60616 4.61692 4.62568 4.64744 4.65561 Alpha virt. eigenvalues -- 4.67273 4.68481 4.69605 4.70578 4.72344 Alpha virt. eigenvalues -- 4.73778 4.76681 4.77737 4.78544 4.79935 Alpha virt. eigenvalues -- 4.82023 4.83988 4.85952 4.87881 4.88242 Alpha virt. eigenvalues -- 4.89592 4.90389 4.93095 4.94190 4.95224 Alpha virt. eigenvalues -- 4.96436 4.97115 4.99373 5.02229 5.03727 Alpha virt. eigenvalues -- 5.05016 5.05609 5.07203 5.08226 5.09471 Alpha virt. eigenvalues -- 5.10476 5.11172 5.11896 5.15535 5.16324 Alpha virt. eigenvalues -- 5.16823 5.18233 5.19931 5.20566 5.22136 Alpha virt. eigenvalues -- 5.24864 5.25328 5.26534 5.29457 5.29880 Alpha virt. eigenvalues -- 5.31593 5.33596 5.34930 5.36803 5.37666 Alpha virt. eigenvalues -- 5.38787 5.41213 5.42989 5.46089 5.48215 Alpha virt. eigenvalues -- 5.49466 5.49733 5.50556 5.52171 5.55203 Alpha virt. eigenvalues -- 5.56802 5.59258 5.61276 5.61981 5.64629 Alpha virt. eigenvalues -- 5.66125 5.67638 5.72094 5.75791 5.76665 Alpha virt. eigenvalues -- 5.82256 5.84948 5.86652 5.88706 5.89410 Alpha virt. eigenvalues -- 5.90413 5.92316 5.94066 5.94803 5.98952 Alpha virt. eigenvalues -- 5.99393 6.01874 6.05836 6.06446 6.09000 Alpha virt. eigenvalues -- 6.12282 6.14882 6.17421 6.19850 6.20416 Alpha virt. eigenvalues -- 6.25443 6.33628 6.39542 6.43312 6.44628 Alpha virt. eigenvalues -- 6.47691 6.49587 6.57157 6.58392 6.59508 Alpha virt. eigenvalues -- 6.60852 6.63297 6.64457 6.67923 6.69233 Alpha virt. eigenvalues -- 6.71097 6.73055 6.74996 6.76893 6.79331 Alpha virt. eigenvalues -- 6.83074 6.88097 6.91796 6.95184 7.06043 Alpha virt. eigenvalues -- 7.06486 7.10150 7.17313 7.19005 7.23447 Alpha virt. eigenvalues -- 7.24310 7.25263 7.33434 7.37889 7.43846 Alpha virt. eigenvalues -- 7.55098 7.67213 7.76175 7.91724 7.96170 Alpha virt. eigenvalues -- 8.24464 8.32022 13.24102 14.74737 16.80238 Alpha virt. eigenvalues -- 17.34028 17.73378 17.77357 18.09915 18.47199 Alpha virt. eigenvalues -- 19.36023 Beta occ. eigenvalues -- -19.36331 -19.30254 -19.25593 -10.35399 -10.35162 Beta occ. eigenvalues -- -10.29679 -10.29408 -10.28288 -10.27701 -1.27797 Beta occ. eigenvalues -- -1.13478 -0.95931 -0.91277 -0.86211 -0.80068 Beta occ. eigenvalues -- -0.77380 -0.70824 -0.67419 -0.60519 -0.60344 Beta occ. eigenvalues -- -0.57687 -0.56291 -0.55910 -0.53616 -0.52507 Beta occ. eigenvalues -- -0.49218 -0.48236 -0.47535 -0.45700 -0.45490 Beta occ. eigenvalues -- -0.45022 -0.43024 -0.42598 -0.40751 -0.36727 Beta occ. eigenvalues -- -0.34671 Beta virt. eigenvalues -- -0.02917 0.02434 0.03399 0.03546 0.04133 Beta virt. eigenvalues -- 0.05253 0.05320 0.05623 0.05893 0.06272 Beta virt. eigenvalues -- 0.07478 0.07951 0.08595 0.08707 0.10073 Beta virt. eigenvalues -- 0.10649 0.10928 0.11254 0.11783 0.12053 Beta virt. eigenvalues -- 0.12196 0.12662 0.13395 0.13821 0.14057 Beta virt. eigenvalues -- 0.14290 0.14673 0.14999 0.15765 0.15819 Beta virt. eigenvalues -- 0.16341 0.16884 0.17651 0.18261 0.18398 Beta virt. eigenvalues -- 0.19293 0.20191 0.20533 0.20657 0.21401 Beta virt. eigenvalues -- 0.21669 0.22268 0.22605 0.23247 0.23357 Beta virt. eigenvalues -- 0.23778 0.24812 0.24933 0.25068 0.25804 Beta virt. eigenvalues -- 0.26194 0.26404 0.26894 0.27896 0.28202 Beta virt. eigenvalues -- 0.28669 0.28896 0.29277 0.30063 0.30553 Beta virt. eigenvalues -- 0.30696 0.31025 0.31919 0.32111 0.32368 Beta virt. eigenvalues -- 0.33421 0.34091 0.34456 0.34660 0.34846 Beta virt. eigenvalues -- 0.35468 0.36201 0.36420 0.36734 0.36939 Beta virt. eigenvalues -- 0.37180 0.37864 0.38080 0.38210 0.38589 Beta virt. eigenvalues -- 0.39310 0.39448 0.40623 0.41089 0.41299 Beta virt. eigenvalues -- 0.41759 0.42303 0.42544 0.42714 0.43104 Beta virt. eigenvalues -- 0.44153 0.44540 0.44813 0.44914 0.45745 Beta virt. eigenvalues -- 0.46018 0.46427 0.46954 0.47285 0.48026 Beta virt. eigenvalues -- 0.48434 0.49114 0.49779 0.49942 0.50735 Beta virt. eigenvalues -- 0.51395 0.51869 0.52215 0.52322 0.53064 Beta virt. eigenvalues -- 0.53178 0.53895 0.54332 0.55287 0.55469 Beta virt. eigenvalues -- 0.56144 0.56628 0.56904 0.57123 0.58850 Beta virt. eigenvalues -- 0.59171 0.59615 0.59908 0.60424 0.61181 Beta virt. eigenvalues -- 0.61210 0.61729 0.62484 0.62850 0.63129 Beta virt. eigenvalues -- 0.63963 0.64672 0.65946 0.66417 0.68089 Beta virt. eigenvalues -- 0.68520 0.69280 0.69618 0.70171 0.70234 Beta virt. eigenvalues -- 0.71910 0.72262 0.73056 0.73848 0.74352 Beta virt. eigenvalues -- 0.75320 0.75440 0.75869 0.76522 0.76794 Beta virt. eigenvalues -- 0.77909 0.77983 0.78385 0.79628 0.79868 Beta virt. eigenvalues -- 0.80398 0.81082 0.81868 0.82420 0.83213 Beta virt. eigenvalues -- 0.83282 0.83907 0.84041 0.84936 0.85389 Beta virt. eigenvalues -- 0.85834 0.86867 0.87018 0.87969 0.88454 Beta virt. eigenvalues -- 0.89258 0.89527 0.90582 0.90813 0.91069 Beta virt. eigenvalues -- 0.91832 0.92231 0.92783 0.93781 0.94385 Beta virt. eigenvalues -- 0.94775 0.95426 0.95873 0.96059 0.96732 Beta virt. eigenvalues -- 0.98113 0.98557 0.99201 0.99339 1.00049 Beta virt. eigenvalues -- 1.00282 1.00841 1.01347 1.01794 1.02595 Beta virt. eigenvalues -- 1.04096 1.04883 1.05284 1.05788 1.06433 Beta virt. eigenvalues -- 1.06540 1.07332 1.07867 1.08712 1.09222 Beta virt. eigenvalues -- 1.09540 1.10007 1.10863 1.11383 1.12235 Beta virt. eigenvalues -- 1.12948 1.13306 1.14231 1.14699 1.15690 Beta virt. eigenvalues -- 1.16112 1.16784 1.17407 1.18906 1.19025 Beta virt. eigenvalues -- 1.19633 1.19997 1.20532 1.21323 1.22210 Beta virt. eigenvalues -- 1.22488 1.23170 1.23506 1.24157 1.25160 Beta virt. eigenvalues -- 1.26350 1.27430 1.28357 1.29175 1.30059 Beta virt. eigenvalues -- 1.30614 1.31884 1.32333 1.33474 1.33873 Beta virt. eigenvalues -- 1.34546 1.35543 1.36468 1.37229 1.37287 Beta virt. eigenvalues -- 1.38650 1.39955 1.40361 1.41272 1.41593 Beta virt. eigenvalues -- 1.42085 1.42912 1.43567 1.44336 1.45063 Beta virt. eigenvalues -- 1.45266 1.46200 1.47071 1.48269 1.49622 Beta virt. eigenvalues -- 1.49867 1.50355 1.51215 1.51748 1.52882 Beta virt. eigenvalues -- 1.53535 1.54284 1.54558 1.55019 1.55524 Beta virt. eigenvalues -- 1.56631 1.57288 1.57999 1.58558 1.59297 Beta virt. eigenvalues -- 1.59544 1.60445 1.60772 1.61437 1.62058 Beta virt. eigenvalues -- 1.62507 1.63324 1.64120 1.64686 1.65277 Beta virt. eigenvalues -- 1.65785 1.66010 1.66672 1.67417 1.67467 Beta virt. eigenvalues -- 1.68174 1.68460 1.69992 1.70420 1.71075 Beta virt. eigenvalues -- 1.72264 1.73171 1.73965 1.74489 1.75623 Beta virt. eigenvalues -- 1.76178 1.76697 1.77474 1.78226 1.78589 Beta virt. eigenvalues -- 1.78964 1.80526 1.81236 1.81696 1.83375 Beta virt. eigenvalues -- 1.84143 1.84767 1.85537 1.87380 1.87619 Beta virt. eigenvalues -- 1.87978 1.89450 1.89710 1.90191 1.90992 Beta virt. eigenvalues -- 1.92490 1.92666 1.93924 1.94096 1.95051 Beta virt. eigenvalues -- 1.95723 1.96142 1.98031 2.00000 2.00621 Beta virt. eigenvalues -- 2.01217 2.01697 2.02314 2.03831 2.04388 Beta virt. eigenvalues -- 2.05144 2.05674 2.06573 2.08014 2.08229 Beta virt. eigenvalues -- 2.09018 2.10360 2.11110 2.11820 2.12956 Beta virt. eigenvalues -- 2.13762 2.15284 2.16326 2.17235 2.17854 Beta virt. eigenvalues -- 2.18328 2.19588 2.20028 2.20470 2.21502 Beta virt. eigenvalues -- 2.22295 2.23700 2.24620 2.25463 2.26070 Beta virt. eigenvalues -- 2.27016 2.28285 2.30599 2.30989 2.31669 Beta virt. eigenvalues -- 2.33256 2.35008 2.36000 2.37179 2.38717 Beta virt. eigenvalues -- 2.39381 2.41007 2.41386 2.43191 2.43850 Beta virt. eigenvalues -- 2.44229 2.47057 2.47920 2.50056 2.51157 Beta virt. eigenvalues -- 2.52850 2.53176 2.55931 2.57791 2.59876 Beta virt. eigenvalues -- 2.60869 2.62871 2.64230 2.66393 2.66994 Beta virt. eigenvalues -- 2.69942 2.72925 2.73938 2.74279 2.78164 Beta virt. eigenvalues -- 2.79374 2.79679 2.82166 2.83681 2.86703 Beta virt. eigenvalues -- 2.88458 2.89992 2.92300 2.94225 2.95683 Beta virt. eigenvalues -- 2.97905 2.99316 3.00540 3.02444 3.03977 Beta virt. eigenvalues -- 3.07448 3.09064 3.10054 3.11971 3.14862 Beta virt. eigenvalues -- 3.17143 3.20371 3.23390 3.24853 3.27227 Beta virt. eigenvalues -- 3.28404 3.29164 3.31698 3.32764 3.32921 Beta virt. eigenvalues -- 3.35291 3.35801 3.36618 3.38515 3.39236 Beta virt. eigenvalues -- 3.40809 3.42530 3.43282 3.45782 3.47112 Beta virt. eigenvalues -- 3.48667 3.49825 3.50331 3.51531 3.52248 Beta virt. eigenvalues -- 3.52749 3.53167 3.56111 3.56715 3.57584 Beta virt. eigenvalues -- 3.58455 3.58825 3.60620 3.61160 3.62920 Beta virt. eigenvalues -- 3.63912 3.64425 3.66216 3.66724 3.67750 Beta virt. eigenvalues -- 3.68678 3.69177 3.70392 3.71638 3.73601 Beta virt. eigenvalues -- 3.74123 3.74994 3.75265 3.76375 3.76864 Beta virt. eigenvalues -- 3.78817 3.79225 3.79822 3.82157 3.82774 Beta virt. eigenvalues -- 3.83921 3.85691 3.86598 3.88864 3.89038 Beta virt. eigenvalues -- 3.90009 3.91596 3.92590 3.94230 3.94786 Beta virt. eigenvalues -- 3.96169 3.97108 3.98033 3.99050 4.00335 Beta virt. eigenvalues -- 4.02164 4.03242 4.04496 4.05747 4.06907 Beta virt. eigenvalues -- 4.07542 4.09371 4.10773 4.11452 4.13004 Beta virt. eigenvalues -- 4.13880 4.15208 4.15729 4.16881 4.18600 Beta virt. eigenvalues -- 4.19168 4.20802 4.22809 4.23400 4.25679 Beta virt. eigenvalues -- 4.27292 4.28079 4.29982 4.30865 4.33351 Beta virt. eigenvalues -- 4.35448 4.36508 4.37827 4.38636 4.38902 Beta virt. eigenvalues -- 4.39869 4.41184 4.43245 4.44149 4.45832 Beta virt. eigenvalues -- 4.47043 4.49591 4.51079 4.51709 4.52133 Beta virt. eigenvalues -- 4.53816 4.54556 4.56059 4.57416 4.58518 Beta virt. eigenvalues -- 4.59270 4.60752 4.61797 4.62668 4.64911 Beta virt. eigenvalues -- 4.65694 4.67424 4.68598 4.69803 4.71216 Beta virt. eigenvalues -- 4.72371 4.74561 4.76730 4.77956 4.78621 Beta virt. eigenvalues -- 4.80156 4.82088 4.84063 4.86118 4.87927 Beta virt. eigenvalues -- 4.88311 4.89722 4.90405 4.93162 4.94297 Beta virt. eigenvalues -- 4.95300 4.96490 4.97143 4.99471 5.02248 Beta virt. eigenvalues -- 5.03840 5.05053 5.05689 5.07249 5.08284 Beta virt. eigenvalues -- 5.09588 5.10510 5.11218 5.11985 5.15586 Beta virt. eigenvalues -- 5.16352 5.16901 5.18285 5.19955 5.20594 Beta virt. eigenvalues -- 5.22172 5.24903 5.25411 5.26579 5.29492 Beta virt. eigenvalues -- 5.29894 5.31621 5.33639 5.34948 5.36847 Beta virt. eigenvalues -- 5.37692 5.38814 5.41236 5.43033 5.46143 Beta virt. eigenvalues -- 5.48242 5.49530 5.49844 5.50618 5.52206 Beta virt. eigenvalues -- 5.55231 5.57035 5.59310 5.61319 5.62019 Beta virt. eigenvalues -- 5.64669 5.66437 5.67675 5.72335 5.75985 Beta virt. eigenvalues -- 5.76709 5.82307 5.85352 5.87854 5.89136 Beta virt. eigenvalues -- 5.89916 5.90842 5.92566 5.94222 5.95081 Beta virt. eigenvalues -- 5.99337 5.99520 6.01915 6.05883 6.07363 Beta virt. eigenvalues -- 6.09056 6.12801 6.15108 6.18952 6.21716 Beta virt. eigenvalues -- 6.23841 6.28837 6.34100 6.39824 6.45376 Beta virt. eigenvalues -- 6.46113 6.49098 6.50180 6.57854 6.59586 Beta virt. eigenvalues -- 6.59724 6.61782 6.63398 6.65619 6.68560 Beta virt. eigenvalues -- 6.70336 6.71391 6.73237 6.78928 6.81397 Beta virt. eigenvalues -- 6.82232 6.83487 6.89581 6.95248 6.98476 Beta virt. eigenvalues -- 7.06077 7.06492 7.14267 7.18944 7.19345 Beta virt. eigenvalues -- 7.24895 7.25310 7.26813 7.34745 7.37954 Beta virt. eigenvalues -- 7.46917 7.55108 7.67230 7.77149 7.92988 Beta virt. eigenvalues -- 7.96193 8.25499 8.32032 13.27049 14.76155 Beta virt. eigenvalues -- 16.80238 17.34030 17.73380 17.77362 18.09928 Beta virt. eigenvalues -- 18.47205 19.36027 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.354994 0.447031 0.021996 0.000788 -0.052888 -0.014345 2 C 0.447031 6.883123 0.449728 0.438330 -0.328117 0.017652 3 H 0.021996 0.449728 0.359543 -0.004699 -0.041720 -0.018716 4 H 0.000788 0.438330 -0.004699 0.388893 -0.000957 -0.007263 5 C -0.052888 -0.328117 -0.041720 -0.000957 5.908237 -0.237709 6 C -0.014345 0.017652 -0.018716 -0.007263 -0.237709 6.326293 7 H -0.005689 -0.023448 -0.022386 0.001334 0.000005 0.349002 8 H -0.025138 -0.112564 -0.002380 -0.008366 -0.136802 0.436016 9 C 0.005043 -0.006195 0.003894 0.002137 0.110130 -0.036365 10 H 0.001584 0.005001 0.000792 -0.000242 -0.029606 0.039504 11 H 0.000157 -0.000194 0.001925 -0.000665 0.002934 -0.061998 12 C -0.000415 -0.017328 -0.000067 0.000166 -0.057333 -0.029699 13 H 0.000081 0.001040 0.000065 0.000134 0.003472 -0.001486 14 H -0.000175 -0.001102 0.000342 -0.000171 -0.006022 -0.011446 15 C -0.002314 -0.134658 -0.009791 -0.037647 -0.657270 -0.085275 16 H -0.003560 -0.037350 -0.003517 -0.000193 -0.063636 -0.018180 17 H 0.000838 0.010923 0.002194 -0.002765 -0.078738 -0.065755 18 H -0.000738 -0.029140 -0.005534 -0.014653 -0.081898 0.023699 19 O 0.004995 0.011246 -0.004048 -0.015086 -0.645316 0.144545 20 H 0.005436 0.004101 -0.003461 0.011886 0.044902 -0.003828 21 O 0.000043 0.000527 -0.000048 0.000057 -0.004500 0.001428 22 O -0.000080 0.000605 0.000067 0.000055 0.004869 -0.018757 7 8 9 10 11 12 1 H -0.005689 -0.025138 0.005043 0.001584 0.000157 -0.000415 2 C -0.023448 -0.112564 -0.006195 0.005001 -0.000194 -0.017328 3 H -0.022386 -0.002380 0.003894 0.000792 0.001925 -0.000067 4 H 0.001334 -0.008366 0.002137 -0.000242 -0.000665 0.000166 5 C 0.000005 -0.136802 0.110130 -0.029606 0.002934 -0.057333 6 C 0.349002 0.436016 -0.036365 0.039504 -0.061998 -0.029699 7 H 0.746337 -0.140944 -0.062281 -0.010698 -0.113465 -0.031719 8 H -0.140944 0.718632 -0.180718 0.000997 0.067485 -0.026956 9 C -0.062281 -0.180718 6.034823 0.344749 0.248285 -0.190248 10 H -0.010698 0.000997 0.344749 0.496577 -0.008431 -0.058229 11 H -0.113465 0.067485 0.248285 -0.008431 0.882532 -0.075026 12 C -0.031719 -0.026956 -0.190248 -0.058229 -0.075026 6.178231 13 H 0.000189 -0.008853 -0.005176 -0.035359 0.000883 0.384314 14 H -0.031288 0.009398 0.004326 0.020372 0.002973 0.325570 15 C 0.024063 0.027709 -0.029790 -0.018013 -0.058416 0.004945 16 H -0.003172 0.008085 0.001704 -0.002198 -0.001568 0.005483 17 H 0.005151 -0.007215 0.006144 -0.010907 -0.035147 0.003013 18 H 0.006246 0.003263 -0.000820 -0.000144 0.002035 -0.003106 19 O -0.005797 0.041727 -0.027285 -0.004690 0.027617 0.008823 20 H 0.000738 -0.014855 0.015666 -0.000515 -0.003273 0.004967 21 O 0.005924 -0.001577 0.072955 -0.001160 -0.037625 -0.076090 22 O -0.000937 -0.001042 0.017953 -0.016148 -0.036839 -0.035449 13 14 15 16 17 18 1 H 0.000081 -0.000175 -0.002314 -0.003560 0.000838 -0.000738 2 C 0.001040 -0.001102 -0.134658 -0.037350 0.010923 -0.029140 3 H 0.000065 0.000342 -0.009791 -0.003517 0.002194 -0.005534 4 H 0.000134 -0.000171 -0.037647 -0.000193 -0.002765 -0.014653 5 C 0.003472 -0.006022 -0.657270 -0.063636 -0.078738 -0.081898 6 C -0.001486 -0.011446 -0.085275 -0.018180 -0.065755 0.023699 7 H 0.000189 -0.031288 0.024063 -0.003172 0.005151 0.006246 8 H -0.008853 0.009398 0.027709 0.008085 -0.007215 0.003263 9 C -0.005176 0.004326 -0.029790 0.001704 0.006144 -0.000820 10 H -0.035359 0.020372 -0.018013 -0.002198 -0.010907 -0.000144 11 H 0.000883 0.002973 -0.058416 -0.001568 -0.035147 0.002035 12 C 0.384314 0.325570 0.004945 0.005483 0.003013 -0.003106 13 H 0.437756 -0.048757 0.000700 -0.000017 -0.000504 0.000064 14 H -0.048757 0.445141 0.001817 0.000718 -0.000817 -0.000159 15 C 0.000700 0.001817 6.946329 0.434538 0.421478 0.496976 16 H -0.000017 0.000718 0.434538 0.368384 0.005729 -0.001193 17 H -0.000504 -0.000817 0.421478 0.005729 0.479980 -0.045651 18 H 0.000064 -0.000159 0.496976 -0.001193 -0.045651 0.444609 19 O 0.000355 0.001103 0.049994 0.003942 0.037730 -0.007054 20 H 0.000278 0.000098 -0.024954 0.000561 -0.006463 0.001350 21 O -0.070815 0.057776 0.000816 -0.000056 0.001491 -0.000114 22 O 0.026999 -0.000875 0.000954 0.000096 0.000891 0.000040 19 20 21 22 1 H 0.004995 0.005436 0.000043 -0.000080 2 C 0.011246 0.004101 0.000527 0.000605 3 H -0.004048 -0.003461 -0.000048 0.000067 4 H -0.015086 0.011886 0.000057 0.000055 5 C -0.645316 0.044902 -0.004500 0.004869 6 C 0.144545 -0.003828 0.001428 -0.018757 7 H -0.005797 0.000738 0.005924 -0.000937 8 H 0.041727 -0.014855 -0.001577 -0.001042 9 C -0.027285 0.015666 0.072955 0.017953 10 H -0.004690 -0.000515 -0.001160 -0.016148 11 H 0.027617 -0.003273 -0.037625 -0.036839 12 C 0.008823 0.004967 -0.076090 -0.035449 13 H 0.000355 0.000278 -0.070815 0.026999 14 H 0.001103 0.000098 0.057776 -0.000875 15 C 0.049994 -0.024954 0.000816 0.000954 16 H 0.003942 0.000561 -0.000056 0.000096 17 H 0.037730 -0.006463 0.001491 0.000891 18 H -0.007054 0.001350 -0.000114 0.000040 19 O 9.166994 0.102056 -0.001246 -0.001471 20 H 0.102056 0.741145 0.000021 0.000408 21 O -0.001246 0.000021 8.547814 -0.279807 22 O -0.001471 0.000408 -0.279807 8.681889 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000192 -0.000180 0.000021 0.000300 0.000039 -0.000088 2 C -0.000180 0.002610 0.000317 -0.000688 0.000783 -0.007647 3 H 0.000021 0.000317 0.000147 0.000053 -0.000568 -0.000048 4 H 0.000300 -0.000688 0.000053 0.000784 0.000225 0.000175 5 C 0.000039 0.000783 -0.000568 0.000225 0.000378 -0.001636 6 C -0.000088 -0.007647 -0.000048 0.000175 -0.001636 0.023639 7 H -0.000159 0.010690 0.001254 -0.001117 -0.004863 0.019104 8 H -0.000149 -0.011106 -0.001069 0.000920 0.009513 -0.027452 9 C 0.000149 0.004855 -0.000149 -0.000049 0.007265 0.015903 10 H -0.000086 -0.001528 -0.000055 0.000061 -0.001355 -0.000885 11 H -0.000293 -0.004347 -0.000350 0.000018 -0.006683 -0.033767 12 C 0.000102 -0.000470 0.000038 -0.000037 0.001031 0.003460 13 H 0.000070 0.000558 0.000022 0.000003 0.000691 -0.000027 14 H -0.000074 -0.000484 -0.000054 -0.000006 -0.000903 -0.004389 15 C 0.000014 0.004983 0.000412 -0.000411 -0.004863 0.010275 16 H 0.000031 -0.000446 -0.000076 0.000207 0.002299 0.000093 17 H 0.000134 0.003127 0.000161 -0.000064 0.000724 0.005848 18 H -0.000137 -0.000342 -0.000012 -0.000651 -0.003376 -0.002114 19 O 0.000130 -0.002561 -0.000193 0.000422 0.002191 -0.001548 20 H -0.000070 0.001812 0.000103 -0.000242 -0.001453 0.002446 21 O 0.000004 -0.000109 0.000011 -0.000015 -0.000652 -0.001148 22 O 0.000029 0.000237 0.000004 0.000006 0.000672 0.000546 7 8 9 10 11 12 1 H -0.000159 -0.000149 0.000149 -0.000086 -0.000293 0.000102 2 C 0.010690 -0.011106 0.004855 -0.001528 -0.004347 -0.000470 3 H 0.001254 -0.001069 -0.000149 -0.000055 -0.000350 0.000038 4 H -0.001117 0.000920 -0.000049 0.000061 0.000018 -0.000037 5 C -0.004863 0.009513 0.007265 -0.001355 -0.006683 0.001031 6 C 0.019104 -0.027452 0.015903 -0.000885 -0.033767 0.003460 7 H 0.087037 -0.051764 -0.011761 -0.004520 -0.031303 -0.014512 8 H -0.051764 0.063740 -0.018036 0.007001 0.018959 0.017413 9 C -0.011761 -0.018036 0.117637 -0.010117 -0.086360 0.016207 10 H -0.004520 0.007001 -0.010117 0.007871 0.003428 0.001975 11 H -0.031303 0.018959 -0.086360 0.003428 0.121701 0.020776 12 C -0.014512 0.017413 0.016207 0.001975 0.020776 -0.082859 13 H 0.005321 -0.006498 0.004857 -0.000410 -0.011587 0.008545 14 H -0.005472 0.003246 -0.011638 0.000185 0.006736 0.021259 15 C 0.005563 -0.004130 -0.006653 -0.002654 -0.006466 -0.001231 16 H -0.004359 0.001468 0.002243 0.000421 0.002463 0.000244 17 H -0.000212 -0.000711 -0.003405 -0.000617 -0.002686 -0.001586 18 H 0.002348 -0.001052 -0.000199 -0.000427 -0.000827 -0.000009 19 O -0.004307 0.005067 -0.002111 0.001245 0.003185 0.000847 20 H 0.001405 -0.002930 0.000643 -0.000579 -0.000690 -0.000591 21 O -0.000740 -0.000215 -0.018448 -0.002710 0.036426 -0.022549 22 O 0.000485 -0.000148 0.006159 0.007197 -0.019170 0.019182 13 14 15 16 17 18 1 H 0.000070 -0.000074 0.000014 0.000031 0.000134 -0.000137 2 C 0.000558 -0.000484 0.004983 -0.000446 0.003127 -0.000342 3 H 0.000022 -0.000054 0.000412 -0.000076 0.000161 -0.000012 4 H 0.000003 -0.000006 -0.000411 0.000207 -0.000064 -0.000651 5 C 0.000691 -0.000903 -0.004863 0.002299 0.000724 -0.003376 6 C -0.000027 -0.004389 0.010275 0.000093 0.005848 -0.002114 7 H 0.005321 -0.005472 0.005563 -0.004359 -0.000212 0.002348 8 H -0.006498 0.003246 -0.004130 0.001468 -0.000711 -0.001052 9 C 0.004857 -0.011638 -0.006653 0.002243 -0.003405 -0.000199 10 H -0.000410 0.000185 -0.002654 0.000421 -0.000617 -0.000427 11 H -0.011587 0.006736 -0.006466 0.002463 -0.002686 -0.000827 12 C 0.008545 0.021259 -0.001231 0.000244 -0.001586 -0.000009 13 H 0.000955 -0.002620 0.000187 -0.000053 0.000146 0.000021 14 H -0.002620 0.001962 -0.000173 0.000058 0.000054 -0.000010 15 C 0.000187 -0.000173 0.007083 -0.004462 0.000555 0.003823 16 H -0.000053 0.000058 -0.004462 0.003025 -0.001223 -0.002393 17 H 0.000146 0.000054 0.000555 -0.001223 0.000301 0.000697 18 H 0.000021 -0.000010 0.003823 -0.002393 0.000697 0.005382 19 O -0.000378 0.000136 -0.002302 0.000729 -0.000820 -0.001072 20 H 0.000171 -0.000024 0.000322 -0.000138 -0.000048 0.000290 21 O 0.006222 -0.005907 0.000059 0.000023 -0.000529 0.000036 22 O -0.010861 0.002758 0.000101 -0.000012 0.000184 -0.000001 19 20 21 22 1 H 0.000130 -0.000070 0.000004 0.000029 2 C -0.002561 0.001812 -0.000109 0.000237 3 H -0.000193 0.000103 0.000011 0.000004 4 H 0.000422 -0.000242 -0.000015 0.000006 5 C 0.002191 -0.001453 -0.000652 0.000672 6 C -0.001548 0.002446 -0.001148 0.000546 7 H -0.004307 0.001405 -0.000740 0.000485 8 H 0.005067 -0.002930 -0.000215 -0.000148 9 C -0.002111 0.000643 -0.018448 0.006159 10 H 0.001245 -0.000579 -0.002710 0.007197 11 H 0.003185 -0.000690 0.036426 -0.019170 12 C 0.000847 -0.000591 -0.022549 0.019182 13 H -0.000378 0.000171 0.006222 -0.010861 14 H 0.000136 -0.000024 -0.005907 0.002758 15 C -0.002302 0.000322 0.000059 0.000101 16 H 0.000729 -0.000138 0.000023 -0.000012 17 H -0.000820 -0.000048 -0.000529 0.000184 18 H -0.001072 0.000290 0.000036 -0.000001 19 O 0.002193 -0.000936 0.000229 -0.000133 20 H -0.000936 0.000441 -0.000059 -0.000017 21 O 0.000229 -0.000059 0.455029 -0.156621 22 O -0.000133 -0.000017 -0.156621 0.853915 Mulliken charges and spin densities: 1 2 1 H 0.262358 -0.000021 2 C -1.579210 0.000063 3 H 0.275820 -0.000032 4 H 0.248929 -0.000106 5 C 2.347966 -0.000540 6 C -0.727316 0.000744 7 H 0.312836 -0.001883 8 H 0.354097 0.002069 9 C -0.328931 0.006991 10 H 0.286764 0.003441 11 H 0.195821 0.009164 12 C -0.313846 -0.012764 13 H 0.314638 -0.004663 14 H 0.231177 0.004641 15 C -1.352192 0.000032 16 H 0.305401 0.000139 17 H 0.278400 0.000029 18 H 0.211922 -0.000023 19 O -0.889134 0.000014 20 H 0.123733 -0.000145 21 O -0.215813 0.288338 22 O -0.343419 0.704513 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.792104 -0.000097 5 C 2.347966 -0.000540 6 C -0.060383 0.000930 9 C 0.153654 0.019596 12 C 0.231969 -0.012786 15 C -0.556469 0.000177 19 O -0.765401 -0.000131 21 O -0.215813 0.288338 22 O -0.343419 0.704513 APT charges: 1 1 H -0.021170 2 C -0.017868 3 H -0.001653 4 H -0.011829 5 C 0.512593 6 C 0.037438 7 H -0.027922 8 H -0.043196 9 C 0.000914 10 H 0.018854 11 H -0.010652 12 C 0.421603 13 H -0.020559 14 H -0.015876 15 C -0.005266 16 H -0.000808 17 H 0.001658 18 H -0.006750 19 O -0.624604 20 H 0.234788 21 O -0.313184 22 O -0.106511 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.052520 5 C 0.512593 6 C -0.033681 9 C 0.009115 12 C 0.385168 15 C -0.011166 19 O -0.389816 21 O -0.313184 22 O -0.106511 Electronic spatial extent (au): = 1846.0151 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6786 Y= 3.0431 Z= -0.1655 Tot= 4.0574 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.5080 YY= -58.1339 ZZ= -52.4133 XY= 2.2089 XZ= 0.5557 YZ= -0.9454 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.1563 YY= 1.2178 ZZ= 6.9385 XY= 2.2089 XZ= 0.5557 YZ= -0.9454 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.0610 YYY= 0.4943 ZZZ= -13.0471 XYY= 11.5273 XXY= 15.9163 XXZ= -0.9858 XZZ= 0.7151 YZZ= -2.4284 YYZ= 2.6310 XYZ= -0.8513 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1976.5152 YYYY= -283.0611 ZZZZ= -226.6293 XXXY= 49.5145 XXXZ= -0.1038 YYYX= -2.8049 YYYZ= 6.6733 ZZZX= 20.7338 ZZZY= 12.8653 XXYY= -357.5981 XXZZ= -336.6252 YYZZ= -83.2500 XXYZ= -6.1233 YYXZ= -2.2594 ZZXY= 3.7476 N-N= 4.810132968926D+02 E-N=-2.042078143477D+03 KE= 4.593180521549D+02 Exact polarizability: 102.638 -4.667 84.375 -1.850 1.024 82.173 Approx polarizability: 92.144 -3.994 95.325 -1.651 4.370 93.577 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.00053 0.00019 0.00018 2 C(13) 0.00005 0.06124 0.02185 0.02043 3 H(1) 0.00000 -0.01164 -0.00415 -0.00388 4 H(1) 0.00002 0.11060 0.03947 0.03689 5 C(13) 0.00050 0.56078 0.20010 0.18706 6 C(13) -0.00081 -0.90805 -0.32402 -0.30289 7 H(1) 0.00009 0.40813 0.14563 0.13614 8 H(1) 0.00000 -0.02223 -0.00793 -0.00742 9 C(13) 0.00654 7.35389 2.62405 2.45300 10 H(1) -0.00010 -0.42910 -0.15312 -0.14313 11 H(1) -0.00019 -0.85643 -0.30560 -0.28568 12 C(13) -0.01110 -12.47531 -4.45150 -4.16132 13 H(1) 0.00305 13.61596 4.85851 4.54180 14 H(1) 0.00039 1.74241 0.62173 0.58120 15 C(13) 0.00002 0.02015 0.00719 0.00672 16 H(1) 0.00000 0.00472 0.00168 0.00157 17 H(1) 0.00000 -0.00537 -0.00192 -0.00179 18 H(1) 0.00000 -0.01718 -0.00613 -0.00573 19 O(17) 0.00005 -0.03056 -0.01091 -0.01019 20 H(1) 0.00000 0.00376 0.00134 0.00125 21 O(17) 0.04062 -24.62103 -8.78540 -8.21269 22 O(17) 0.03953 -23.96399 -8.55095 -7.99353 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000857 -0.000419 -0.000438 2 Atom 0.001176 -0.000532 -0.000644 3 Atom 0.000796 -0.000321 -0.000474 4 Atom 0.000756 -0.000359 -0.000396 5 Atom 0.002784 -0.001278 -0.001505 6 Atom 0.003785 -0.001808 -0.001977 7 Atom 0.002021 -0.000430 -0.001590 8 Atom 0.002522 -0.001091 -0.001431 9 Atom 0.019765 -0.002579 -0.017185 10 Atom 0.012836 -0.005620 -0.007215 11 Atom 0.006055 -0.005249 -0.000805 12 Atom 0.010873 0.000377 -0.011250 13 Atom 0.001232 0.002771 -0.004002 14 Atom -0.000048 0.007347 -0.007298 15 Atom 0.001530 -0.000845 -0.000686 16 Atom 0.001123 -0.000726 -0.000397 17 Atom 0.001743 -0.001012 -0.000731 18 Atom 0.000936 -0.000498 -0.000438 19 Atom 0.001889 -0.000966 -0.000923 20 Atom 0.001574 -0.000934 -0.000641 21 Atom -0.039202 0.200129 -0.160927 22 Atom -0.065632 0.356473 -0.290841 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000384 0.000314 -0.000102 2 Atom -0.000458 0.000138 -0.000038 3 Atom -0.000422 -0.000064 0.000037 4 Atom -0.000094 0.000055 -0.000005 5 Atom 0.000304 0.000046 0.000033 6 Atom -0.002142 0.000846 -0.000235 7 Atom -0.001961 -0.000499 0.000262 8 Atom -0.001797 0.001230 -0.000615 9 Atom 0.015440 0.001189 0.002691 10 Atom 0.001697 0.000418 0.001865 11 Atom 0.000126 -0.006316 -0.000710 12 Atom -0.012786 0.003849 0.000551 13 Atom -0.011849 0.008160 -0.006896 14 Atom -0.011159 -0.002641 0.002243 15 Atom 0.000099 -0.000695 -0.000019 16 Atom -0.000191 -0.000789 0.000089 17 Atom 0.000621 -0.001145 -0.000254 18 Atom 0.000173 -0.000364 -0.000045 19 Atom 0.000327 0.000519 0.000041 20 Atom 0.000190 0.000855 0.000106 21 Atom 0.852776 -0.702033 -0.855178 22 Atom 1.646301 -1.309271 -1.525117 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0005 -0.285 -0.102 -0.095 0.1213 0.8533 0.5071 1 H(1) Bbb -0.0005 -0.269 -0.096 -0.090 -0.3195 -0.4502 0.8338 Bcc 0.0010 0.554 0.198 0.185 0.9398 -0.2632 0.2180 Baa -0.0007 -0.088 -0.031 -0.029 0.0234 0.3726 0.9277 2 C(13) Bbb -0.0006 -0.087 -0.031 -0.029 0.2530 0.8955 -0.3661 Bcc 0.0013 0.175 0.062 0.058 0.9672 -0.2433 0.0733 Baa -0.0005 -0.260 -0.093 -0.087 -0.1250 -0.5101 0.8510 3 H(1) Bbb -0.0005 -0.242 -0.086 -0.081 0.2968 0.7992 0.5226 Bcc 0.0009 0.502 0.179 0.167 0.9467 -0.3179 -0.0515 Baa -0.0004 -0.213 -0.076 -0.071 -0.0465 0.0168 0.9988 4 H(1) Bbb -0.0004 -0.196 -0.070 -0.065 0.0841 0.9964 -0.0128 Bcc 0.0008 0.409 0.146 0.136 0.9954 -0.0834 0.0478 Baa -0.0015 -0.203 -0.072 -0.068 -0.0007 -0.1412 0.9900 5 C(13) Bbb -0.0013 -0.174 -0.062 -0.058 -0.0753 0.9872 0.1407 Bcc 0.0028 0.377 0.134 0.126 0.9972 0.0744 0.0113 Baa -0.0025 -0.341 -0.122 -0.114 0.3318 0.9371 -0.1080 6 C(13) Bbb -0.0021 -0.280 -0.100 -0.093 -0.0890 0.1450 0.9854 Bcc 0.0046 0.621 0.222 0.207 0.9391 -0.3174 0.1315 Baa -0.0017 -0.885 -0.316 -0.295 0.1465 0.0232 0.9889 7 H(1) Bbb -0.0015 -0.809 -0.289 -0.270 0.4731 0.8763 -0.0906 Bcc 0.0032 1.694 0.604 0.565 0.8687 -0.4812 -0.1174 Baa -0.0019 -1.021 -0.364 -0.341 0.1363 0.7662 0.6280 8 H(1) Bbb -0.0017 -0.918 -0.328 -0.306 -0.4343 -0.5235 0.7330 Bcc 0.0036 1.940 0.692 0.647 0.8904 -0.3726 0.2614 Baa -0.0178 -2.385 -0.851 -0.795 0.0685 -0.2411 0.9681 9 C(13) Bbb -0.0100 -1.341 -0.479 -0.447 -0.4541 0.8565 0.2454 Bcc 0.0278 3.726 1.330 1.243 0.8883 0.4565 0.0508 Baa -0.0085 -4.515 -1.611 -1.506 0.0284 -0.5602 0.8279 10 H(1) Bbb -0.0045 -2.425 -0.865 -0.809 -0.0939 0.8230 0.5602 Bcc 0.0130 6.940 2.476 2.315 0.9952 0.0936 0.0292 Baa -0.0056 -2.968 -1.059 -0.990 0.2219 0.8773 0.4257 11 H(1) Bbb -0.0043 -2.276 -0.812 -0.759 0.4625 -0.4790 0.7461 Bcc 0.0098 5.243 1.871 1.749 0.8584 0.0313 -0.5120 Baa -0.0129 -1.736 -0.619 -0.579 -0.3319 -0.3550 0.8740 12 C(13) Bbb -0.0068 -0.910 -0.325 -0.304 0.4450 0.7580 0.4769 Bcc 0.0197 2.646 0.944 0.883 0.8317 -0.5472 0.0936 Baa -0.0106 -5.671 -2.024 -1.892 0.7581 0.4089 -0.5080 13 H(1) Bbb -0.0082 -4.371 -1.560 -1.458 0.1569 0.6417 0.7507 Bcc 0.0188 10.042 3.583 3.350 -0.6330 0.6488 -0.4224 Baa -0.0088 -4.686 -1.672 -1.563 0.6771 0.3809 0.6296 14 H(1) Bbb -0.0071 -3.794 -1.354 -1.266 -0.4485 -0.4646 0.7635 Bcc 0.0159 8.480 3.026 2.829 -0.5834 0.7994 0.1438 Baa -0.0009 -0.119 -0.043 -0.040 0.2773 -0.2349 0.9316 15 C(13) Bbb -0.0008 -0.114 -0.041 -0.038 0.0286 0.9712 0.2364 Bcc 0.0017 0.233 0.083 0.078 0.9604 0.0389 -0.2761 Baa -0.0007 -0.400 -0.143 -0.133 -0.0755 0.9133 -0.4003 16 H(1) Bbb -0.0007 -0.389 -0.139 -0.130 0.3942 0.3961 0.8293 Bcc 0.0015 0.789 0.281 0.263 0.9159 -0.0952 -0.3899 Baa -0.0012 -0.631 -0.225 -0.210 0.3073 0.2474 0.9189 17 H(1) Bbb -0.0011 -0.610 -0.218 -0.204 -0.2696 0.9487 -0.1652 Bcc 0.0023 1.241 0.443 0.414 0.9126 0.1970 -0.3582 Baa -0.0005 -0.282 -0.101 -0.094 0.2068 0.2428 0.9478 18 H(1) Bbb -0.0005 -0.277 -0.099 -0.092 -0.1671 0.9632 -0.2103 Bcc 0.0010 0.559 0.199 0.186 0.9640 0.1149 -0.2398 Baa -0.0010 0.074 0.027 0.025 -0.2054 0.5636 0.8001 19 O(17) Bbb -0.0010 0.072 0.026 0.024 0.0105 0.8188 -0.5740 Bcc 0.0020 -0.146 -0.052 -0.049 0.9786 0.1095 0.1741 Baa -0.0010 -0.524 -0.187 -0.175 0.1458 0.7794 -0.6093 20 H(1) Bbb -0.0009 -0.481 -0.172 -0.160 -0.2981 0.6219 0.7242 Bcc 0.0019 1.004 0.358 0.335 0.9433 0.0760 0.3230 Baa -0.8550 61.866 22.075 20.636 0.0687 0.5941 0.8015 21 O(17) Bbb -0.7712 55.805 19.912 18.614 0.8305 -0.4792 0.2839 Bcc 1.6262 -117.671 -41.988 -39.251 0.5527 0.6461 -0.5263 Baa -1.5332 110.938 39.585 37.005 -0.3338 0.7508 0.5699 22 O(17) Bbb -1.4908 107.870 38.491 35.981 0.7562 -0.1477 0.6374 Bcc 3.0239 -218.808 -78.076 -72.986 0.5628 0.6438 -0.5185 --------------------------------------------------------------------------------- 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 --- -12.0688 -4.6909 -0.0012 -0.0001 0.0010 3.6988 Low frequencies --- 40.8657 59.7582 105.2998 Diagonal vibrational polarizability: 49.1735593 8.8301158 23.2777718 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 -- 40.7256 59.7323 105.2822 Red. masses -- 4.0000 4.8516 3.0353 Frc consts -- 0.0039 0.0102 0.0198 IR Inten -- 1.0870 0.8729 1.0156 Atom AN X Y Z X Y Z X Y Z 1 1 0.10 -0.12 -0.19 0.08 -0.09 -0.09 -0.10 -0.05 0.03 2 6 0.04 -0.01 -0.15 0.01 -0.10 -0.11 -0.01 -0.05 0.05 3 1 0.03 0.07 -0.25 -0.12 -0.11 -0.12 0.01 -0.04 0.05 4 1 0.02 0.02 -0.13 0.06 -0.17 -0.20 0.00 -0.07 0.12 5 6 -0.01 0.00 0.00 0.04 0.00 0.01 0.04 -0.01 -0.02 6 6 0.02 -0.03 0.02 -0.01 0.10 0.15 0.02 0.01 -0.13 7 1 0.03 -0.03 0.03 -0.11 0.07 0.17 0.03 0.03 -0.16 8 1 0.04 -0.02 0.02 0.04 0.15 0.17 -0.03 -0.03 -0.15 9 6 0.00 -0.06 0.01 0.00 0.14 0.19 0.02 0.03 -0.15 10 1 0.05 0.01 -0.11 -0.04 0.08 0.30 0.13 0.13 -0.31 11 1 -0.07 -0.21 -0.02 0.04 0.27 0.22 -0.07 -0.17 -0.19 12 6 0.00 0.00 0.21 0.01 0.06 0.02 0.03 0.12 0.15 13 1 0.00 0.26 0.26 -0.12 0.03 0.00 0.10 0.41 0.21 14 1 0.01 -0.14 0.43 0.15 0.08 -0.01 0.01 -0.04 0.40 15 6 -0.11 0.13 0.04 -0.05 -0.04 -0.02 0.16 0.02 0.01 16 1 -0.16 0.20 -0.03 -0.23 -0.04 -0.02 0.29 0.04 0.00 17 1 -0.14 0.15 0.16 0.01 0.06 0.06 0.14 -0.02 -0.07 18 1 -0.12 0.14 0.02 0.01 -0.16 -0.14 0.13 0.09 0.13 19 8 0.02 -0.08 0.11 0.23 0.02 0.00 -0.01 -0.03 0.00 20 1 0.10 -0.16 0.08 0.31 0.03 0.01 -0.10 -0.06 -0.01 21 8 0.00 -0.11 0.03 0.02 -0.01 -0.13 0.00 -0.01 0.04 22 8 0.03 0.15 -0.26 -0.26 -0.15 -0.07 -0.21 -0.07 0.03 4 5 6 A A A Frequencies -- 134.2788 148.8946 231.3602 Red. masses -- 2.9192 2.8703 1.1254 Frc consts -- 0.0310 0.0375 0.0355 IR Inten -- 0.7793 1.7031 8.5140 Atom AN X Y Z X Y Z X Y Z 1 1 -0.14 0.01 0.06 0.14 0.15 0.04 0.16 0.24 0.09 2 6 -0.08 -0.07 0.04 0.08 0.09 0.00 0.00 -0.02 -0.03 3 1 -0.14 -0.12 0.09 0.15 0.06 0.06 -0.22 -0.19 0.14 4 1 -0.02 -0.15 0.03 0.03 0.17 -0.05 0.07 -0.11 -0.35 5 6 0.00 0.01 -0.03 0.00 -0.04 -0.03 0.00 0.01 0.01 6 6 -0.03 0.06 -0.12 0.06 -0.13 -0.07 0.00 0.01 0.03 7 1 -0.09 0.18 -0.30 0.01 0.02 -0.29 0.01 -0.02 0.08 8 1 0.03 -0.14 -0.19 0.16 -0.36 -0.14 0.00 0.05 0.05 9 6 -0.06 0.14 0.13 0.03 -0.02 0.21 -0.02 -0.03 -0.01 10 1 -0.07 0.00 0.36 0.13 -0.13 0.40 -0.04 -0.01 -0.06 11 1 -0.14 0.40 0.19 -0.04 0.22 0.26 0.00 -0.08 -0.02 12 6 0.02 -0.03 0.01 -0.02 0.02 0.08 -0.03 -0.02 -0.01 13 1 0.05 -0.18 -0.01 -0.16 0.02 0.07 -0.04 -0.02 -0.01 14 1 0.13 0.04 -0.10 0.00 0.03 0.07 -0.05 -0.02 -0.01 15 6 0.14 0.01 -0.01 0.00 -0.03 -0.03 0.01 0.02 0.02 16 1 0.29 0.00 0.00 0.20 -0.05 -0.01 0.46 -0.02 0.06 17 1 0.12 -0.04 -0.12 -0.11 -0.17 -0.11 -0.22 -0.29 -0.18 18 1 0.11 0.08 0.11 -0.09 0.14 0.03 -0.19 0.39 0.18 19 8 0.02 0.01 -0.03 -0.14 -0.05 -0.04 0.05 0.01 0.01 20 1 -0.11 0.01 -0.04 -0.12 -0.05 -0.04 -0.18 -0.01 0.00 21 8 -0.08 -0.16 0.10 0.08 0.11 -0.07 -0.01 0.02 -0.01 22 8 0.07 0.04 -0.09 -0.08 0.01 -0.03 0.00 0.00 0.01 7 8 9 A A A Frequencies -- 263.0279 280.9557 297.6505 Red. masses -- 1.2688 1.9695 2.4267 Frc consts -- 0.0517 0.0916 0.1267 IR Inten -- 4.3209 31.3568 19.5837 Atom AN X Y Z X Y Z X Y Z 1 1 0.12 0.39 0.22 0.20 0.24 0.11 0.14 0.00 -0.02 2 6 -0.04 -0.01 0.03 0.10 0.07 0.03 0.08 0.06 -0.01 3 1 -0.35 -0.30 0.33 0.06 -0.04 0.17 0.18 0.11 -0.05 4 1 0.06 -0.17 -0.40 0.08 0.10 -0.16 0.00 0.19 0.00 5 6 -0.02 0.00 0.00 0.05 0.00 0.00 -0.01 -0.05 0.03 6 6 0.00 -0.01 -0.04 0.03 -0.04 -0.03 -0.03 0.02 0.01 7 1 -0.01 0.03 -0.10 0.06 -0.01 -0.08 -0.10 0.00 0.02 8 1 -0.02 -0.07 -0.07 0.03 -0.08 -0.05 -0.12 0.05 0.01 9 6 0.03 0.03 -0.02 -0.03 -0.07 -0.02 0.05 0.16 -0.06 10 1 0.06 0.03 -0.01 -0.03 -0.08 0.01 0.09 0.15 -0.05 11 1 0.01 0.03 -0.02 -0.03 -0.03 -0.01 0.10 0.15 -0.06 12 6 0.05 0.03 0.01 -0.10 -0.03 -0.05 0.10 0.11 -0.07 13 1 0.07 0.07 0.02 -0.07 -0.11 -0.06 0.20 0.04 -0.07 14 1 0.08 0.00 0.05 -0.16 0.01 -0.11 0.17 0.13 -0.10 15 6 -0.06 0.01 0.00 0.07 0.01 0.01 -0.10 -0.12 -0.01 16 1 -0.30 0.05 -0.04 -0.04 0.03 -0.01 0.17 -0.23 0.10 17 1 0.03 0.16 0.14 0.13 0.09 0.05 -0.28 -0.38 -0.17 18 1 0.02 -0.15 -0.11 0.12 -0.09 -0.01 -0.24 0.14 -0.02 19 8 -0.04 -0.01 0.01 0.05 -0.01 0.02 -0.07 -0.08 0.07 20 1 0.16 -0.01 0.02 0.77 0.01 0.05 0.38 -0.11 0.07 21 8 0.05 -0.01 -0.01 -0.13 0.00 0.04 -0.04 -0.07 0.06 22 8 0.03 -0.02 0.00 -0.07 0.06 -0.01 -0.01 0.00 -0.01 10 11 12 A A A Frequencies -- 300.1516 355.5145 397.9377 Red. masses -- 1.3350 2.4804 2.7777 Frc consts -- 0.0709 0.1847 0.2592 IR Inten -- 53.5453 11.2470 8.1410 Atom AN X Y Z X Y Z X Y Z 1 1 -0.22 -0.15 -0.05 -0.22 0.01 0.12 0.13 0.06 -0.06 2 6 -0.09 -0.04 0.01 -0.01 0.01 0.15 0.00 0.09 -0.07 3 1 -0.07 0.02 -0.06 0.17 0.01 0.19 -0.04 0.12 -0.11 4 1 -0.06 -0.09 0.16 -0.05 0.06 0.36 -0.04 0.14 -0.16 5 6 -0.03 0.02 -0.01 0.03 0.00 0.01 -0.04 0.08 0.04 6 6 -0.01 0.00 -0.01 0.02 -0.02 -0.12 -0.05 0.09 -0.09 7 1 0.00 0.01 -0.01 0.10 0.12 -0.32 0.01 0.19 -0.21 8 1 0.01 0.01 0.00 0.00 -0.26 -0.21 -0.07 -0.08 -0.15 9 6 -0.01 -0.02 0.01 -0.01 -0.02 -0.03 -0.12 0.00 -0.02 10 1 -0.01 -0.02 0.01 0.02 -0.03 0.01 -0.18 0.01 -0.04 11 1 -0.04 -0.03 0.01 -0.09 0.03 -0.02 -0.23 -0.02 -0.03 12 6 0.01 -0.02 0.04 -0.01 -0.01 0.00 -0.06 -0.05 0.07 13 1 -0.03 0.04 0.05 -0.01 0.01 0.01 -0.12 0.12 0.10 14 1 0.01 -0.05 0.08 -0.03 -0.02 0.02 -0.04 -0.13 0.20 15 6 0.00 0.03 0.00 -0.19 0.00 -0.02 0.06 -0.15 -0.04 16 1 0.21 0.02 0.00 -0.15 -0.01 0.00 -0.02 -0.36 0.19 17 1 -0.10 -0.11 -0.09 -0.37 -0.15 0.08 0.15 -0.14 -0.28 18 1 -0.09 0.20 0.10 -0.30 0.20 -0.17 0.13 -0.30 -0.17 19 8 -0.03 0.03 -0.02 0.20 0.02 0.01 0.05 0.00 0.16 20 1 0.84 0.08 0.03 -0.13 0.01 0.00 -0.02 -0.14 0.11 21 8 0.07 0.02 -0.04 0.00 0.01 -0.01 0.06 0.03 -0.08 22 8 0.04 -0.03 0.01 0.00 0.00 0.00 0.08 -0.05 0.02 13 14 15 A A A Frequencies -- 434.1850 474.7903 548.9979 Red. masses -- 2.3938 2.7338 3.2575 Frc consts -- 0.2659 0.3631 0.5785 IR Inten -- 3.3771 9.9418 2.3613 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 0.27 0.15 0.36 -0.11 -0.03 0.07 -0.22 0.03 2 6 0.03 0.07 0.09 0.11 -0.02 -0.03 0.18 -0.16 0.06 3 1 0.30 -0.04 0.28 0.14 0.06 -0.12 0.02 -0.15 0.02 4 1 -0.08 0.25 0.14 0.02 0.13 -0.17 0.32 -0.37 0.11 5 6 -0.01 -0.08 -0.12 -0.03 -0.11 0.10 0.20 0.03 0.01 6 6 -0.09 0.06 0.04 -0.11 -0.04 -0.03 0.09 0.15 -0.03 7 1 -0.25 -0.12 0.26 -0.12 0.06 -0.19 0.03 0.09 0.04 8 1 -0.05 0.32 0.14 -0.21 -0.22 -0.11 0.10 0.21 0.00 9 6 -0.08 0.06 0.02 -0.07 0.07 -0.03 -0.06 0.04 0.00 10 1 -0.13 0.07 -0.01 -0.04 0.07 -0.03 -0.16 0.05 -0.03 11 1 -0.10 0.01 0.01 -0.09 0.05 -0.03 -0.16 0.01 -0.01 12 6 -0.04 0.00 0.04 -0.04 0.05 0.03 -0.09 -0.02 0.03 13 1 -0.08 0.09 0.06 -0.06 0.22 0.06 -0.17 0.10 0.05 14 1 0.03 -0.05 0.12 0.04 -0.05 0.18 -0.06 -0.08 0.12 15 6 0.03 0.08 -0.07 -0.01 -0.01 0.19 -0.04 0.01 -0.05 16 1 0.05 0.21 -0.20 0.01 0.14 0.04 -0.17 -0.03 0.00 17 1 0.04 0.13 0.04 0.00 0.05 0.32 -0.23 -0.13 0.13 18 1 0.03 0.09 0.06 -0.02 0.01 0.33 -0.13 0.16 -0.37 19 8 0.04 -0.16 -0.03 0.03 0.07 -0.14 -0.16 0.01 0.01 20 1 0.02 -0.27 -0.07 0.05 0.35 -0.05 0.01 0.00 0.01 21 8 0.02 0.00 -0.05 -0.01 -0.02 -0.06 -0.07 0.01 -0.06 22 8 0.07 -0.04 0.02 0.09 -0.06 0.02 0.05 -0.02 0.02 16 17 18 A A A Frequencies -- 576.9133 765.3749 784.2862 Red. masses -- 3.5534 1.1303 3.9472 Frc consts -- 0.6968 0.3901 1.4305 IR Inten -- 2.4444 1.6943 2.1594 Atom AN X Y Z X Y Z X Y Z 1 1 -0.17 0.04 -0.02 0.00 0.01 -0.01 -0.18 0.15 -0.05 2 6 -0.08 0.03 -0.01 -0.01 0.01 -0.01 -0.15 0.10 -0.06 3 1 -0.12 0.02 0.00 -0.03 0.01 -0.01 -0.12 0.10 -0.04 4 1 -0.03 -0.05 0.05 0.00 0.00 -0.02 -0.18 0.15 -0.06 5 6 -0.01 0.05 -0.02 0.01 0.00 0.00 0.03 0.00 -0.02 6 6 0.07 -0.13 0.06 0.01 -0.01 -0.06 0.21 0.20 -0.04 7 1 0.12 -0.08 0.00 0.07 -0.23 0.26 0.25 0.22 -0.04 8 1 0.15 -0.17 0.05 -0.11 0.34 0.06 0.34 0.18 -0.03 9 6 0.11 -0.01 0.05 0.01 -0.03 -0.06 0.06 0.00 0.03 10 1 0.32 0.01 0.05 0.03 -0.30 0.42 -0.06 0.07 -0.10 11 1 0.29 0.01 0.06 -0.07 0.52 0.07 -0.01 -0.12 0.00 12 6 -0.09 0.19 -0.02 0.01 -0.02 -0.02 -0.01 -0.05 0.02 13 1 -0.21 0.55 0.04 0.12 0.25 0.05 -0.12 -0.03 0.01 14 1 0.05 -0.02 0.32 -0.13 -0.16 0.21 0.00 -0.05 0.02 15 6 0.01 0.02 -0.06 0.00 -0.01 0.03 -0.03 -0.10 0.23 16 1 0.04 -0.02 -0.01 -0.02 -0.03 0.06 -0.08 -0.09 0.23 17 1 0.05 0.03 -0.16 -0.03 -0.03 0.04 -0.09 -0.13 0.35 18 1 0.04 -0.02 -0.05 -0.02 0.00 -0.01 -0.06 -0.06 0.20 19 8 0.03 0.02 0.04 0.01 0.01 0.00 0.00 -0.16 -0.13 20 1 -0.03 -0.05 0.02 -0.02 0.02 0.01 0.03 -0.13 -0.13 21 8 -0.22 -0.06 -0.11 0.00 0.00 0.01 -0.07 0.02 -0.04 22 8 0.14 -0.09 0.05 -0.01 0.01 0.00 0.01 0.01 0.01 19 20 21 A A A Frequencies -- 859.1628 927.8278 946.7497 Red. masses -- 1.4331 2.1373 1.7014 Frc consts -- 0.6233 1.0841 0.8985 IR Inten -- 1.8431 9.7077 3.6788 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 -0.01 0.03 -0.18 -0.09 -0.10 -0.29 0.18 -0.01 2 6 0.01 -0.03 0.01 -0.01 0.13 0.02 0.09 -0.05 -0.05 3 1 0.09 -0.03 0.03 -0.48 0.20 -0.16 0.24 -0.25 0.23 4 1 -0.03 0.05 0.00 0.26 -0.29 0.05 0.15 -0.14 0.23 5 6 -0.04 -0.01 0.02 0.12 0.08 0.06 -0.05 0.08 -0.05 6 6 0.01 0.07 0.10 -0.06 -0.08 0.07 0.00 0.01 0.01 7 1 0.05 0.32 -0.25 -0.17 0.01 -0.08 0.08 0.04 -0.02 8 1 0.04 -0.34 -0.05 -0.08 -0.23 0.02 0.05 -0.02 0.00 9 6 0.01 -0.01 -0.02 -0.07 0.01 -0.02 -0.02 -0.02 0.00 10 1 -0.35 -0.09 0.08 -0.20 -0.01 0.01 -0.01 -0.04 0.03 11 1 0.30 0.12 0.02 0.09 0.05 -0.01 0.04 0.04 0.01 12 6 0.06 -0.07 -0.07 -0.04 0.04 -0.05 -0.07 0.07 -0.03 13 1 0.20 0.37 0.04 0.10 0.14 -0.01 0.00 0.03 -0.03 14 1 -0.13 -0.28 0.29 -0.13 -0.02 0.05 -0.13 0.08 -0.03 15 6 -0.02 0.01 -0.05 0.06 0.03 0.02 -0.08 0.04 0.09 16 1 0.07 0.07 -0.11 -0.11 -0.10 0.16 0.06 -0.23 0.38 17 1 0.06 0.08 -0.10 -0.11 -0.12 0.10 0.14 0.10 -0.40 18 1 0.01 -0.02 0.10 0.00 0.11 -0.33 0.09 -0.26 0.21 19 8 -0.01 -0.03 -0.01 0.01 -0.10 -0.08 0.00 -0.02 -0.03 20 1 0.01 -0.02 -0.01 0.00 -0.07 -0.07 0.02 -0.05 -0.04 21 8 -0.02 0.02 0.00 0.07 -0.02 0.04 0.06 -0.03 0.04 22 8 -0.02 0.03 0.01 0.00 -0.01 -0.01 0.01 -0.02 -0.02 22 23 24 A A A Frequencies -- 959.3693 981.5658 1013.5661 Red. masses -- 2.8343 2.0868 1.3696 Frc consts -- 1.5370 1.1846 0.8290 IR Inten -- 14.7281 31.7733 1.9520 Atom AN X Y Z X Y Z X Y Z 1 1 -0.32 0.10 -0.06 0.44 -0.28 0.07 -0.15 -0.09 -0.07 2 6 0.06 0.04 -0.04 0.01 -0.03 0.11 0.05 0.07 0.02 3 1 -0.06 -0.09 0.09 -0.12 0.17 -0.17 -0.31 0.08 -0.06 4 1 0.24 -0.24 0.19 -0.02 0.03 -0.17 0.28 -0.30 0.08 5 6 0.02 0.05 -0.03 -0.09 0.07 0.13 -0.01 -0.01 0.01 6 6 -0.08 -0.09 -0.02 0.00 0.04 -0.02 0.06 -0.01 0.02 7 1 -0.29 -0.15 0.03 0.26 0.02 0.06 0.16 0.01 0.01 8 1 -0.11 0.01 0.01 -0.16 0.09 -0.01 -0.12 -0.03 0.00 9 6 0.01 0.05 0.02 0.03 -0.02 -0.01 -0.01 0.05 -0.05 10 1 -0.01 0.10 -0.08 0.21 -0.04 0.05 0.04 0.02 0.02 11 1 -0.07 -0.13 -0.02 -0.13 0.05 0.00 -0.14 0.12 -0.03 12 6 0.22 -0.17 0.06 0.02 0.00 0.05 -0.03 -0.02 0.04 13 1 0.07 -0.04 0.06 -0.07 -0.14 0.01 -0.06 -0.11 0.02 14 1 0.40 -0.19 0.10 0.10 0.07 -0.08 -0.01 0.03 -0.04 15 6 -0.02 0.04 0.07 -0.03 0.10 -0.06 -0.07 -0.07 -0.05 16 1 -0.02 -0.19 0.30 0.03 -0.13 0.18 0.19 0.21 -0.34 17 1 0.04 0.00 -0.20 0.10 0.11 -0.46 0.15 0.19 -0.01 18 1 0.06 -0.12 -0.02 0.07 -0.09 -0.10 -0.02 -0.12 0.52 19 8 0.01 0.00 -0.01 0.02 -0.12 -0.09 0.01 0.00 0.01 20 1 0.00 0.00 -0.01 0.01 0.09 -0.03 -0.01 -0.12 -0.03 21 8 -0.14 0.07 -0.10 -0.03 0.01 -0.02 0.00 0.00 -0.01 22 8 -0.02 0.05 0.05 0.01 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1068.7641 1070.7921 1101.1981 Red. masses -- 2.5104 2.4372 1.7202 Frc consts -- 1.6895 1.6464 1.2290 IR Inten -- 6.4072 3.8480 8.2826 Atom AN X Y Z X Y Z X Y Z 1 1 -0.21 0.26 0.00 -0.04 -0.02 -0.02 0.26 -0.20 0.03 2 6 -0.07 -0.02 -0.09 0.02 0.02 0.01 -0.02 -0.01 0.08 3 1 0.21 -0.14 0.13 -0.08 0.03 -0.02 -0.12 0.15 -0.14 4 1 -0.20 0.19 0.06 0.08 -0.07 0.02 -0.03 0.02 -0.14 5 6 0.05 -0.07 0.09 0.01 -0.02 0.00 -0.02 -0.03 -0.05 6 6 0.12 -0.09 0.10 -0.11 0.08 -0.05 0.10 -0.09 -0.06 7 1 0.26 -0.01 0.01 -0.42 0.06 -0.09 -0.25 -0.25 0.10 8 1 -0.13 -0.21 0.03 -0.24 0.10 -0.06 0.46 0.15 0.06 9 6 -0.01 0.18 -0.12 0.25 0.05 0.01 -0.04 0.12 0.03 10 1 0.00 0.12 -0.01 0.33 0.08 -0.04 -0.29 0.22 -0.17 11 1 -0.14 0.29 -0.09 0.50 0.01 0.00 0.13 -0.10 -0.02 12 6 -0.09 -0.10 0.07 -0.15 -0.13 0.03 -0.04 -0.05 -0.05 13 1 -0.08 -0.19 0.05 -0.22 -0.10 0.04 0.03 0.15 0.00 14 1 -0.09 -0.04 -0.03 -0.35 -0.16 0.08 -0.10 -0.16 0.12 15 6 0.02 0.07 -0.04 -0.01 0.01 0.01 -0.05 0.03 0.02 16 1 -0.02 -0.07 0.10 0.00 -0.03 0.05 0.04 -0.09 0.15 17 1 -0.01 -0.02 -0.16 0.00 0.00 -0.05 0.06 0.06 -0.22 18 1 0.04 0.02 -0.23 0.00 0.00 -0.03 0.04 -0.12 0.09 19 8 -0.01 -0.02 0.00 0.00 0.01 0.00 0.02 0.03 0.01 20 1 -0.02 0.39 0.14 -0.01 0.02 0.01 0.01 -0.01 0.00 21 8 0.01 0.01 -0.01 0.02 -0.01 0.02 0.03 0.00 0.02 22 8 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 28 29 30 A A A Frequencies -- 1149.5290 1208.0444 1233.9584 Red. masses -- 1.6876 2.0371 2.0089 Frc consts -- 1.3139 1.7516 1.8022 IR Inten -- 32.1387 12.1668 15.7226 Atom AN X Y Z X Y Z X Y Z 1 1 0.25 -0.11 0.05 -0.05 0.07 0.00 0.08 0.01 0.04 2 6 0.00 -0.05 0.04 0.02 -0.02 -0.03 -0.07 -0.01 0.02 3 1 0.11 0.02 -0.02 0.10 -0.09 0.08 -0.02 0.11 -0.11 4 1 -0.05 0.04 -0.08 0.04 -0.04 0.09 -0.19 0.18 -0.15 5 6 -0.04 0.11 -0.10 -0.07 0.08 0.06 0.19 -0.06 -0.04 6 6 -0.02 -0.05 0.08 -0.01 -0.03 -0.04 0.01 0.02 0.05 7 1 0.21 0.06 -0.04 0.38 -0.06 0.10 -0.20 0.06 -0.06 8 1 0.02 -0.19 0.03 -0.12 0.10 0.00 -0.40 -0.15 -0.05 9 6 0.00 0.07 -0.07 -0.01 0.05 0.07 0.02 -0.05 -0.01 10 1 0.16 0.01 0.05 0.26 0.18 -0.12 0.03 -0.08 0.04 11 1 0.06 0.18 -0.04 -0.06 -0.16 0.01 -0.31 0.02 0.00 12 6 -0.03 -0.05 0.05 -0.05 -0.06 -0.12 -0.01 0.02 -0.04 13 1 0.02 -0.14 0.04 -0.31 0.27 -0.08 -0.27 0.05 -0.06 14 1 0.00 0.01 -0.03 0.41 -0.29 0.22 0.25 -0.05 0.05 15 6 0.03 -0.02 0.06 0.04 -0.04 -0.02 -0.08 0.04 0.01 16 1 -0.09 -0.03 0.07 -0.05 0.09 -0.15 0.15 -0.10 0.16 17 1 -0.08 -0.09 0.19 -0.03 -0.03 0.16 0.08 0.11 -0.23 18 1 -0.03 0.08 -0.06 -0.05 0.12 -0.02 0.08 -0.22 0.14 19 8 0.00 0.04 -0.02 0.00 -0.03 -0.02 -0.02 0.05 0.00 20 1 0.05 -0.72 -0.27 0.00 -0.01 -0.01 0.02 -0.30 -0.11 21 8 0.00 0.01 -0.01 0.08 -0.08 -0.01 0.04 -0.07 -0.03 22 8 0.00 0.00 0.00 -0.05 0.10 0.07 -0.03 0.07 0.06 31 32 33 A A A Frequencies -- 1250.5077 1271.5063 1292.8265 Red. masses -- 2.5363 1.9952 1.5465 Frc consts -- 2.3368 1.9005 1.5229 IR Inten -- 12.6792 47.9502 12.5541 Atom AN X Y Z X Y Z X Y Z 1 1 -0.09 -0.18 -0.08 0.08 0.10 0.06 0.00 0.02 0.01 2 6 0.05 0.07 0.04 -0.03 -0.04 -0.01 -0.02 0.00 0.01 3 1 -0.26 0.05 -0.02 0.13 -0.01 -0.01 -0.03 0.06 -0.06 4 1 0.22 -0.21 -0.01 -0.11 0.10 0.01 -0.05 0.05 -0.06 5 6 -0.13 -0.18 -0.11 0.08 0.13 0.05 0.10 -0.03 -0.02 6 6 0.00 0.07 0.05 -0.03 -0.03 -0.03 -0.07 0.03 0.01 7 1 0.10 0.18 -0.08 -0.26 -0.07 -0.01 0.25 0.07 0.01 8 1 0.41 -0.09 0.03 0.33 0.05 0.03 0.23 -0.03 0.02 9 6 -0.02 -0.04 -0.08 -0.03 -0.02 -0.05 -0.12 0.01 0.01 10 1 0.18 -0.13 0.11 -0.12 -0.09 0.06 0.75 0.05 0.02 11 1 0.08 0.20 -0.02 0.52 0.15 -0.01 0.24 -0.05 0.01 12 6 -0.04 0.02 0.03 -0.05 0.02 0.09 -0.02 -0.05 -0.03 13 1 0.02 -0.14 0.00 0.33 -0.27 0.06 0.29 0.10 0.03 14 1 0.31 0.04 -0.02 0.17 0.12 -0.08 0.16 -0.10 0.05 15 6 0.05 0.06 0.03 -0.04 -0.05 -0.02 -0.04 0.00 0.00 16 1 -0.14 -0.10 0.18 0.11 0.06 -0.13 0.10 -0.02 0.03 17 1 -0.12 -0.16 -0.06 0.10 0.13 0.07 0.05 0.07 -0.07 18 1 0.05 0.01 -0.25 -0.06 0.02 0.18 0.02 -0.09 0.07 19 8 0.01 0.02 0.03 0.00 -0.04 -0.01 -0.01 0.00 0.01 20 1 -0.02 0.21 0.10 -0.01 0.18 0.06 -0.01 0.09 0.04 21 8 0.03 -0.09 -0.08 0.02 -0.08 -0.10 -0.01 0.06 0.04 22 8 -0.03 0.09 0.08 -0.02 0.08 0.07 0.01 -0.04 -0.04 34 35 36 A A A Frequencies -- 1325.3976 1336.5688 1381.1970 Red. masses -- 1.3159 1.1637 1.4558 Frc consts -- 1.3619 1.2248 1.6363 IR Inten -- 9.5201 9.4512 10.5089 Atom AN X Y Z X Y Z X Y Z 1 1 -0.09 0.00 -0.03 -0.04 0.00 -0.01 -0.14 0.08 -0.02 2 6 0.00 0.02 -0.01 0.00 0.01 0.00 0.04 -0.01 -0.04 3 1 -0.06 -0.01 0.02 -0.03 0.01 0.00 -0.17 -0.10 0.05 4 1 0.00 0.01 -0.01 0.00 0.01 -0.02 -0.08 0.16 0.14 5 6 0.01 -0.08 0.03 0.02 -0.04 0.01 -0.05 -0.04 0.14 6 6 0.01 0.00 -0.05 -0.01 0.00 -0.04 0.08 0.03 -0.01 7 1 0.41 -0.06 0.11 0.25 -0.04 0.06 -0.51 -0.05 -0.01 8 1 -0.39 0.07 -0.06 -0.11 0.06 -0.03 0.12 -0.02 -0.01 9 6 -0.02 0.02 0.08 -0.03 -0.01 -0.02 -0.03 -0.03 -0.02 10 1 -0.15 0.10 -0.08 -0.35 -0.07 0.03 0.21 -0.03 0.01 11 1 0.25 -0.16 0.05 0.57 0.07 0.00 -0.02 0.06 0.00 12 6 -0.02 0.01 0.02 0.00 0.01 0.03 -0.03 0.00 -0.01 13 1 0.55 -0.08 0.06 -0.45 -0.01 -0.01 0.11 0.02 0.01 14 1 -0.24 0.04 -0.01 0.47 0.04 -0.04 0.23 -0.02 0.01 15 6 0.00 0.03 0.01 -0.01 0.01 0.01 0.01 0.00 0.03 16 1 0.01 0.01 0.02 0.03 0.01 0.00 0.00 0.20 -0.20 17 1 -0.01 -0.02 -0.11 0.02 0.02 -0.06 0.09 0.00 -0.26 18 1 0.03 -0.03 -0.11 0.00 0.00 -0.07 -0.04 0.07 -0.27 19 8 0.00 0.03 -0.01 0.00 0.01 0.00 0.00 0.04 -0.03 20 1 0.02 -0.28 -0.11 0.01 -0.09 -0.03 0.03 -0.43 -0.17 21 8 0.00 -0.03 -0.06 0.00 0.04 0.05 0.00 0.02 0.01 22 8 0.00 0.02 0.03 0.01 -0.03 -0.03 0.00 -0.01 -0.01 37 38 39 A A A Frequencies -- 1394.1642 1415.8692 1418.9976 Red. masses -- 1.3530 1.3939 1.5189 Frc consts -- 1.5494 1.6463 1.8019 IR Inten -- 9.7697 25.9300 3.2213 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 -0.07 -0.01 0.45 -0.22 -0.08 0.06 0.00 0.00 2 6 -0.01 0.01 0.01 -0.11 0.09 -0.06 -0.02 0.01 0.00 3 1 0.09 -0.01 0.04 0.41 -0.18 0.35 0.07 0.01 0.01 4 1 0.05 -0.08 -0.02 0.24 -0.43 0.20 0.04 -0.07 0.00 5 6 -0.04 0.02 -0.04 0.02 -0.05 0.08 0.03 0.00 -0.01 6 6 0.10 0.01 0.01 -0.01 0.01 -0.01 -0.10 -0.02 0.00 7 1 -0.27 -0.02 -0.02 -0.05 -0.02 0.03 0.25 0.05 -0.02 8 1 -0.43 -0.04 -0.05 0.16 0.00 0.00 0.29 0.04 0.06 9 6 0.00 -0.03 0.01 -0.01 0.00 -0.01 0.14 0.00 0.01 10 1 -0.02 0.00 -0.03 0.05 -0.02 0.02 -0.35 0.00 -0.05 11 1 0.03 0.02 0.02 0.02 0.00 0.00 -0.42 0.02 0.00 12 6 -0.10 -0.01 -0.01 0.01 0.00 0.00 -0.10 -0.01 -0.01 13 1 0.41 0.02 0.05 -0.06 0.00 -0.01 0.37 0.04 0.04 14 1 0.52 -0.03 0.01 -0.05 0.01 -0.01 0.43 -0.02 0.00 15 6 0.02 0.02 -0.05 -0.01 0.03 -0.04 -0.02 -0.02 0.05 16 1 -0.12 -0.18 0.17 0.06 -0.07 0.07 0.10 0.19 -0.17 17 1 -0.13 -0.06 0.23 -0.04 0.01 0.06 0.08 0.01 -0.20 18 1 0.03 0.00 0.25 0.04 -0.06 0.04 -0.01 -0.04 -0.21 19 8 0.00 -0.01 0.01 0.00 0.02 -0.01 0.00 0.00 0.00 20 1 -0.01 0.13 0.05 0.01 -0.19 -0.08 0.00 0.01 0.00 21 8 -0.01 0.04 0.02 0.00 0.00 0.00 -0.01 0.03 0.02 22 8 0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 -0.02 -0.02 40 41 42 A A A Frequencies -- 1435.0718 1479.3334 1489.1989 Red. masses -- 1.3974 1.0660 1.0945 Frc consts -- 1.6956 1.3745 1.4301 IR Inten -- 12.8289 0.6080 2.2208 Atom AN X Y Z X Y Z X Y Z 1 1 0.13 -0.10 -0.01 -0.01 -0.26 -0.12 -0.04 -0.07 -0.03 2 6 -0.05 0.02 0.02 0.02 0.02 -0.01 0.00 0.00 0.00 3 1 0.29 0.05 0.03 -0.15 -0.19 0.21 0.01 -0.03 0.04 4 1 0.13 -0.24 -0.14 -0.09 0.17 0.00 -0.01 0.02 -0.05 5 6 -0.01 0.04 -0.09 -0.01 0.01 -0.01 -0.01 0.01 -0.01 6 6 0.06 -0.01 0.02 0.01 -0.05 0.02 0.01 0.01 0.00 7 1 -0.12 0.05 -0.10 -0.01 0.22 -0.34 -0.03 -0.06 0.10 8 1 -0.37 0.05 -0.01 -0.07 0.37 0.14 -0.02 -0.11 -0.05 9 6 -0.05 -0.01 0.01 -0.01 0.01 0.00 0.01 0.02 -0.01 10 1 0.11 0.01 0.00 0.01 -0.05 0.09 0.01 -0.07 0.13 11 1 0.13 -0.01 0.01 0.01 -0.09 -0.02 0.00 -0.14 -0.04 12 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 -0.07 0.03 13 1 -0.02 -0.02 -0.01 0.02 -0.06 -0.01 0.01 0.63 0.17 14 1 -0.06 -0.01 0.02 0.01 -0.03 0.06 0.00 0.33 -0.59 15 6 -0.01 -0.05 0.12 -0.03 0.00 0.00 -0.01 0.00 0.00 16 1 0.02 0.33 -0.30 0.46 -0.05 0.05 0.13 -0.01 0.01 17 1 0.16 -0.01 -0.36 0.00 0.13 0.29 0.03 0.06 0.07 18 1 -0.08 0.06 -0.36 0.06 -0.17 -0.26 0.00 -0.01 -0.09 19 8 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.02 0.24 0.09 -0.01 0.02 0.01 0.00 0.02 0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 43 44 45 A A A Frequencies -- 1491.7369 1497.8614 1506.7668 Red. masses -- 1.0565 1.0712 1.0908 Frc consts -- 1.3851 1.4159 1.4591 IR Inten -- 0.3709 1.2522 3.8456 Atom AN X Y Z X Y Z X Y Z 1 1 0.25 0.31 0.16 0.22 0.26 0.14 -0.32 0.28 0.09 2 6 -0.01 -0.02 -0.02 0.00 -0.02 -0.01 -0.01 -0.02 0.03 3 1 -0.11 0.11 -0.19 -0.11 0.10 -0.17 0.41 0.30 -0.29 4 1 0.02 -0.06 0.36 0.03 -0.06 0.31 0.16 -0.28 -0.38 5 6 0.00 -0.01 0.00 -0.03 0.01 -0.03 -0.03 -0.02 0.05 6 6 0.01 -0.04 0.01 0.01 0.04 -0.01 0.01 -0.01 0.00 7 1 0.01 0.19 -0.30 -0.02 -0.18 0.27 -0.06 0.06 -0.10 8 1 -0.04 0.33 0.12 -0.04 -0.31 -0.13 0.07 0.12 0.05 9 6 -0.01 0.02 -0.01 0.00 -0.01 0.01 0.00 0.01 -0.01 10 1 0.00 -0.09 0.16 0.01 0.04 -0.07 0.01 -0.08 0.13 11 1 0.05 -0.17 -0.05 0.02 0.07 0.02 -0.01 -0.13 -0.04 12 6 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 13 1 0.00 0.11 0.03 -0.01 -0.07 -0.02 0.01 -0.03 -0.01 14 1 0.01 0.06 -0.11 -0.01 -0.04 0.07 0.01 -0.02 0.03 15 6 0.02 0.03 0.00 -0.03 0.01 0.01 -0.01 0.01 -0.02 16 1 -0.17 0.12 -0.11 0.45 0.05 -0.04 0.20 -0.07 0.06 17 1 -0.22 -0.28 -0.13 -0.11 -0.01 0.24 -0.01 0.07 0.18 18 1 0.13 -0.19 0.15 0.13 -0.30 -0.29 0.03 -0.06 -0.11 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 20 1 0.00 -0.01 0.00 0.01 0.07 0.03 0.01 -0.13 -0.05 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 46 47 48 A A A Frequencies -- 1515.9740 1521.3457 3018.5393 Red. masses -- 1.0956 1.0558 1.0630 Frc consts -- 1.4835 1.4397 5.7063 IR Inten -- 8.4841 6.1235 24.3885 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.11 0.05 0.22 0.21 0.11 0.02 0.03 -0.08 2 6 0.00 -0.01 0.00 -0.01 -0.01 -0.02 0.00 0.00 0.00 3 1 0.03 0.07 -0.08 -0.11 0.07 -0.13 -0.01 0.04 0.04 4 1 0.03 -0.06 0.02 0.03 -0.06 0.30 -0.04 -0.03 0.00 5 6 0.00 -0.01 0.01 -0.01 -0.04 -0.02 0.00 0.00 0.00 6 6 0.00 -0.03 0.01 0.01 0.00 0.01 0.00 0.05 -0.05 7 1 0.02 0.12 -0.18 0.03 0.05 -0.06 0.05 -0.36 -0.28 8 1 -0.01 0.21 0.08 -0.06 0.06 0.02 -0.08 -0.28 0.83 9 6 -0.01 -0.07 0.03 0.00 0.01 0.00 0.00 0.00 0.00 10 1 0.03 0.30 -0.56 -0.01 -0.06 0.11 0.00 0.02 0.02 11 1 0.00 0.59 0.17 -0.03 -0.13 -0.03 0.00 0.01 -0.07 12 6 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 0.17 0.04 0.03 -0.01 0.00 0.00 0.00 -0.02 14 1 -0.04 0.09 -0.16 0.01 -0.01 0.01 0.00 0.01 0.01 15 6 0.00 0.00 -0.01 -0.01 -0.04 0.00 0.00 0.00 0.00 16 1 0.05 -0.05 0.05 0.00 -0.22 0.20 0.00 0.02 0.02 17 1 0.03 0.06 0.05 0.39 0.42 0.04 0.01 -0.01 0.00 18 1 -0.02 0.03 -0.03 -0.27 0.46 -0.10 -0.02 -0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 1 0.01 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 -0.01 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 -- 3039.6247 3059.1161 3065.3782 Red. masses -- 1.0378 1.0367 1.0896 Frc consts -- 5.6495 5.7159 6.0325 IR Inten -- 25.9683 8.5606 10.2407 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 -0.26 0.66 0.01 0.03 -0.07 0.01 0.02 -0.05 2 6 -0.03 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 3 1 0.05 -0.38 -0.32 0.00 0.03 0.03 0.00 -0.04 -0.03 4 1 0.38 0.26 -0.01 -0.04 -0.02 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 0.01 -0.01 0.00 0.00 0.01 0.01 -0.04 -0.06 7 1 0.00 -0.03 -0.02 0.00 -0.03 -0.02 -0.08 0.63 0.45 8 1 -0.01 -0.03 0.09 0.01 0.03 -0.08 -0.03 -0.13 0.33 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 10 1 0.00 0.01 0.00 0.00 0.03 0.02 -0.01 0.11 0.07 11 1 0.00 0.00 -0.02 0.00 0.01 -0.06 0.01 0.09 -0.42 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 13 1 0.00 0.00 -0.01 0.00 0.00 0.02 -0.02 -0.03 0.16 14 1 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.10 -0.07 15 6 0.00 0.00 0.00 0.01 0.01 -0.05 0.00 0.00 0.00 16 1 0.00 0.05 0.05 0.00 0.47 0.43 0.00 -0.01 0.00 17 1 0.04 -0.03 0.01 0.36 -0.33 0.10 0.03 -0.03 0.01 18 1 -0.05 -0.03 0.00 -0.49 -0.26 0.01 -0.02 -0.01 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 52 53 54 A A A Frequencies -- 3068.6483 3075.4597 3111.9438 Red. masses -- 1.0663 1.0583 1.0993 Frc consts -- 5.9161 5.8978 6.2723 IR Inten -- 15.0533 32.9851 27.8734 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.01 -0.03 0.00 0.00 -0.01 -0.09 -0.25 0.60 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.08 3 1 0.00 -0.02 -0.02 0.00 -0.01 -0.01 -0.07 0.49 0.39 4 1 0.00 0.00 0.00 0.01 0.01 0.00 -0.30 -0.21 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.02 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 -0.04 0.30 0.22 -0.01 0.05 0.04 0.00 0.04 0.02 8 1 -0.02 -0.08 0.20 -0.01 -0.03 0.10 -0.01 -0.01 0.03 9 6 0.00 0.04 -0.02 0.00 0.03 -0.02 0.00 0.01 0.01 10 1 0.02 -0.39 -0.24 0.02 -0.31 -0.19 0.01 -0.09 -0.06 11 1 -0.01 -0.10 0.48 -0.01 -0.10 0.48 0.00 0.01 -0.06 12 6 0.00 -0.03 0.02 0.01 0.05 -0.02 0.00 0.00 0.00 13 1 0.04 0.08 -0.43 -0.05 -0.10 0.55 0.00 -0.01 0.04 14 1 0.00 0.32 0.21 -0.01 -0.46 -0.30 0.00 0.03 0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.05 0.04 0.00 0.03 0.03 0.00 -0.01 -0.01 17 1 0.03 -0.02 0.01 0.00 0.00 0.00 0.03 -0.03 0.01 18 1 -0.06 -0.03 0.00 -0.03 -0.02 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 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 -- 3118.0796 3132.4590 3137.6984 Red. masses -- 1.1043 1.1030 1.1023 Frc consts -- 6.3259 6.3766 6.3942 IR Inten -- 3.4229 0.2865 37.7170 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.03 0.08 0.00 0.02 -0.08 0.00 0.02 -0.06 2 6 0.01 0.00 -0.01 -0.04 -0.06 -0.02 -0.03 -0.05 -0.01 3 1 -0.01 0.05 0.04 -0.06 0.33 0.28 -0.05 0.29 0.24 4 1 -0.05 -0.03 0.00 0.52 0.34 -0.01 0.43 0.28 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 0.10 0.07 0.00 0.00 0.00 0.00 0.02 0.01 8 1 -0.01 -0.03 0.07 0.00 0.00 -0.01 0.00 0.00 0.01 9 6 0.00 -0.04 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.04 0.56 0.33 0.00 0.00 0.00 0.00 -0.03 -0.02 11 1 0.00 -0.10 0.42 0.00 0.00 0.00 0.00 0.01 -0.04 12 6 0.00 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.01 13 1 0.03 0.08 -0.39 0.00 0.00 0.00 0.01 0.02 -0.07 14 1 0.00 -0.35 -0.22 0.00 0.00 0.00 0.00 -0.07 -0.04 15 6 0.01 0.00 0.00 0.03 0.05 0.02 -0.04 -0.05 -0.03 16 1 0.00 0.01 0.01 0.01 -0.32 -0.30 -0.01 0.38 0.36 17 1 -0.02 0.02 -0.01 0.04 -0.02 0.01 -0.05 0.03 -0.02 18 1 -0.04 -0.02 0.00 -0.42 -0.22 0.02 0.48 0.25 -0.02 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 -- 3140.2589 3145.6198 3881.4190 Red. masses -- 1.1086 1.1023 1.0661 Frc consts -- 6.4413 6.4265 9.4634 IR Inten -- 27.5395 19.2058 18.4585 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.01 0.05 0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.04 0.02 0.00 0.03 0.02 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.07 0.05 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.00 -0.02 0.05 0.00 -0.01 0.02 0.00 0.00 0.00 9 6 0.00 -0.02 -0.05 0.00 -0.01 -0.02 0.00 0.00 0.00 10 1 -0.02 0.37 0.22 -0.01 0.11 0.06 0.00 0.00 0.00 11 1 -0.01 -0.08 0.32 0.00 -0.03 0.14 0.00 0.00 0.00 12 6 0.00 -0.03 -0.07 0.00 -0.01 -0.01 0.00 0.00 0.00 13 1 -0.05 -0.11 0.51 -0.01 -0.02 0.11 0.00 0.00 0.00 14 1 0.02 0.49 0.31 0.00 0.10 0.06 0.00 0.00 0.00 15 6 0.02 -0.02 0.00 -0.08 0.05 0.00 0.00 0.00 0.00 16 1 0.00 0.11 0.10 -0.01 -0.21 -0.20 0.00 0.00 0.00 17 1 -0.16 0.14 -0.05 0.60 -0.54 0.19 0.00 0.00 0.00 18 1 -0.04 -0.03 0.00 0.34 0.20 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.06 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.31 -0.95 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 -- 509.874592791.699272853.27741 X 0.99999 -0.00113 -0.00388 Y 0.00020 0.97256 -0.23265 Z 0.00404 0.23264 0.97255 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.16987 0.03103 0.03036 Rotational constants (GHZ): 3.53958 0.64647 0.63252 Zero-point vibrational energy 500871.4 (Joules/Mol) 119.71113 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 58.59 85.94 151.48 193.20 214.23 (Kelvin) 332.88 378.44 404.23 428.25 431.85 511.51 572.54 624.69 683.12 789.88 830.05 1101.20 1128.41 1236.14 1334.94 1362.16 1380.32 1412.25 1458.29 1537.71 1540.63 1584.38 1653.91 1738.10 1775.39 1799.20 1829.41 1860.09 1906.95 1923.02 1987.23 2005.89 2037.12 2041.62 2064.75 2128.43 2142.62 2146.27 2155.09 2167.90 2181.15 2188.87 4343.00 4373.34 4401.38 4410.39 4415.09 4424.89 4477.39 4486.22 4506.90 4514.44 4518.13 4525.84 5584.49 Zero-point correction= 0.190772 (Hartree/Particle) Thermal correction to Energy= 0.201841 Thermal correction to Enthalpy= 0.202785 Thermal correction to Gibbs Free Energy= 0.153014 Sum of electronic and zero-point Energies= -461.854828 Sum of electronic and thermal Energies= -461.843759 Sum of electronic and thermal Enthalpies= -461.842815 Sum of electronic and thermal Free Energies= -461.892586 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.657 39.584 104.752 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.786 Vibrational 124.880 33.623 33.018 Vibration 1 0.594 1.981 5.223 Vibration 2 0.597 1.974 4.466 Vibration 3 0.605 1.945 3.354 Vibration 4 0.613 1.919 2.884 Vibration 5 0.618 1.904 2.686 Vibration 6 0.653 1.793 1.868 Vibration 7 0.670 1.741 1.642 Vibration 8 0.681 1.709 1.528 Vibration 9 0.691 1.678 1.430 Vibration 10 0.693 1.673 1.416 Vibration 11 0.731 1.564 1.142 Vibration 12 0.764 1.475 0.970 Vibration 13 0.795 1.396 0.845 Vibration 14 0.832 1.306 0.724 Vibration 15 0.904 1.142 0.546 Vibration 16 0.933 1.081 0.491 Q Log10(Q) Ln(Q) Total Bot 0.415362D-70 -70.381573 -162.059560 Total V=0 0.232912D+18 17.367191 39.989436 Vib (Bot) 0.477042D-84 -84.321443 -194.157298 Vib (Bot) 1 0.508014D+01 0.705876 1.625339 Vib (Bot) 2 0.345725D+01 0.538731 1.240473 Vib (Bot) 3 0.194727D+01 0.289426 0.666428 Vib (Bot) 4 0.151657D+01 0.180863 0.416452 Vib (Bot) 5 0.136226D+01 0.134261 0.309147 Vib (Bot) 6 0.850799D+00 -0.070173 -0.161580 Vib (Bot) 7 0.737341D+00 -0.132332 -0.304705 Vib (Bot) 8 0.683968D+00 -0.164964 -0.379844 Vib (Bot) 9 0.639769D+00 -0.193977 -0.446648 Vib (Bot) 10 0.633548D+00 -0.198220 -0.456419 Vib (Bot) 11 0.517098D+00 -0.286427 -0.659523 Vib (Bot) 12 0.448575D+00 -0.348165 -0.801679 Vib (Bot) 13 0.399987D+00 -0.397954 -0.916323 Vib (Bot) 14 0.353824D+00 -0.451213 -1.038956 Vib (Bot) 15 0.286128D+00 -0.543440 -1.251317 Vib (Bot) 16 0.264950D+00 -0.576837 -1.328216 Vib (V=0) 0.267498D+04 3.427321 7.891698 Vib (V=0) 1 0.560469D+01 0.748551 1.723604 Vib (V=0) 2 0.399322D+01 0.601323 1.384597 Vib (V=0) 3 0.251044D+01 0.399749 0.920457 Vib (V=0) 4 0.209687D+01 0.321571 0.740445 Vib (V=0) 5 0.195112D+01 0.290285 0.668405 Vib (V=0) 6 0.148684D+01 0.172265 0.396655 Vib (V=0) 7 0.139088D+01 0.143290 0.329938 Vib (V=0) 8 0.134724D+01 0.129444 0.298057 Vib (V=0) 9 0.131198D+01 0.117926 0.271534 Vib (V=0) 10 0.130708D+01 0.116303 0.267798 Vib (V=0) 11 0.121930D+01 0.086110 0.198276 Vib (V=0) 12 0.117173D+01 0.068827 0.158480 Vib (V=0) 13 0.114030D+01 0.057021 0.131295 Vib (V=0) 14 0.111253D+01 0.046311 0.106635 Vib (V=0) 15 0.107608D+01 0.031845 0.073325 Vib (V=0) 16 0.106586D+01 0.027700 0.063783 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.721414D+06 5.858184 13.488968 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000342 -0.000000246 -0.000001386 2 6 -0.000000331 -0.000000416 0.000001025 3 1 0.000000876 -0.000000950 0.000001871 4 1 0.000001463 0.000002434 0.000000584 5 6 -0.000003626 0.000005724 -0.000003727 6 6 0.000000009 0.000000395 0.000001508 7 1 -0.000000610 -0.000002493 0.000000928 8 1 -0.000000431 -0.000001804 -0.000002346 9 6 0.000000520 -0.000001016 -0.000000064 10 1 -0.000000644 0.000003073 -0.000001322 11 1 0.000000626 0.000001009 0.000001998 12 6 -0.000001652 -0.000007842 -0.000000083 13 1 0.000000594 0.000000553 -0.000003249 14 1 -0.000001888 -0.000001557 0.000000172 15 6 0.000001016 0.000000579 -0.000000643 16 1 -0.000000179 -0.000000620 0.000001573 17 1 -0.000001867 0.000001769 0.000000397 18 1 0.000001563 0.000001927 0.000001265 19 8 0.000003211 0.000000966 0.000006588 20 1 -0.000001651 -0.000001549 -0.000005012 21 8 0.000000593 0.000011528 -0.000005154 22 8 0.000002065 -0.000011462 0.000005078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011528 RMS 0.000003067 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011878 RMS 0.000001854 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 --- 0.00143 0.00200 0.00267 0.00292 0.00357 Eigenvalues --- 0.00414 0.00429 0.03356 0.03795 0.03849 Eigenvalues --- 0.03948 0.04319 0.04443 0.04492 0.04552 Eigenvalues --- 0.04584 0.04622 0.05730 0.06591 0.06718 Eigenvalues --- 0.07179 0.07572 0.09594 0.09858 0.12126 Eigenvalues --- 0.12151 0.12550 0.12956 0.13451 0.14109 Eigenvalues --- 0.14281 0.14968 0.16231 0.16562 0.18127 Eigenvalues --- 0.19187 0.21333 0.23125 0.26468 0.27597 Eigenvalues --- 0.28325 0.29378 0.30312 0.32200 0.32558 Eigenvalues --- 0.32953 0.33446 0.33526 0.33785 0.34091 Eigenvalues --- 0.34198 0.34346 0.34448 0.34582 0.34687 Eigenvalues --- 0.34994 0.35076 0.37214 0.53791 0.54232 Angle between quadratic step and forces= 76.22 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013639 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06490 0.00000 0.00000 0.00000 0.00000 2.06491 R2 2.06077 0.00000 0.00000 0.00001 0.00001 2.06078 R3 2.05875 0.00000 0.00000 0.00001 0.00001 2.05876 R4 2.88485 0.00000 0.00000 0.00001 0.00001 2.88486 R5 2.90558 0.00000 0.00000 0.00001 0.00001 2.90559 R6 2.87576 0.00000 0.00000 0.00001 0.00001 2.87577 R7 2.69648 0.00000 0.00000 -0.00001 -0.00001 2.69647 R8 2.06681 0.00000 0.00000 0.00001 0.00001 2.06682 R9 2.07097 0.00000 0.00000 0.00001 0.00001 2.07098 R10 2.87945 0.00000 0.00000 0.00000 0.00000 2.87944 R11 2.05970 0.00000 0.00000 0.00001 0.00001 2.05972 R12 2.06132 0.00000 0.00000 0.00001 0.00001 2.06133 R13 2.86047 0.00000 0.00000 0.00001 0.00001 2.86049 R14 2.05994 0.00000 0.00000 0.00000 0.00000 2.05994 R15 2.06008 0.00000 0.00000 0.00000 0.00000 2.06008 R16 2.73102 0.00000 0.00000 0.00000 0.00000 2.73102 R17 2.06041 0.00000 0.00000 0.00001 0.00001 2.06042 R18 2.05703 0.00000 0.00000 0.00001 0.00001 2.05704 R19 2.05839 0.00000 0.00000 0.00001 0.00001 2.05840 R20 1.81124 0.00001 0.00000 0.00001 0.00001 1.81125 R21 2.45998 -0.00001 0.00000 -0.00003 -0.00003 2.45996 A1 1.88171 0.00000 0.00000 0.00001 0.00001 1.88172 A2 1.89242 0.00000 0.00000 0.00000 0.00000 1.89241 A3 1.93373 0.00000 0.00000 0.00000 0.00000 1.93373 A4 1.89543 0.00000 0.00000 0.00000 0.00000 1.89543 A5 1.93879 0.00000 0.00000 0.00000 0.00000 1.93879 A6 1.92046 0.00000 0.00000 -0.00001 -0.00001 1.92045 A7 1.90952 0.00000 0.00000 -0.00001 -0.00001 1.90951 A8 1.92660 0.00000 0.00000 -0.00001 -0.00001 1.92659 A9 1.91490 0.00000 0.00000 0.00000 0.00000 1.91490 A10 1.95362 0.00000 0.00000 0.00000 0.00000 1.95362 A11 1.91955 0.00000 0.00000 0.00002 0.00002 1.91958 A12 1.83856 0.00000 0.00000 0.00000 0.00000 1.83856 A13 1.89556 0.00000 0.00000 0.00001 0.00001 1.89557 A14 1.87760 0.00000 0.00000 0.00001 0.00001 1.87761 A15 2.00360 0.00000 0.00000 0.00000 0.00000 2.00360 A16 1.85352 0.00000 0.00000 -0.00001 -0.00001 1.85351 A17 1.91995 0.00000 0.00000 0.00000 0.00000 1.91995 A18 1.90732 0.00000 0.00000 0.00000 0.00000 1.90732 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91789 A20 1.92950 0.00000 0.00000 0.00000 0.00000 1.92950 A21 1.93615 0.00000 0.00000 0.00002 0.00002 1.93616 A22 1.87846 0.00000 0.00000 -0.00001 -0.00001 1.87844 A23 1.90313 0.00000 0.00000 -0.00002 -0.00002 1.90312 A24 1.89755 0.00000 0.00000 0.00001 0.00001 1.89756 A25 1.95511 0.00000 0.00000 -0.00001 -0.00001 1.95511 A26 1.95466 0.00000 0.00000 0.00003 0.00003 1.95469 A27 1.94460 -0.00001 0.00000 -0.00006 -0.00006 1.94454 A28 1.91382 0.00000 0.00000 0.00002 0.00002 1.91384 A29 1.87428 0.00000 0.00000 -0.00001 -0.00001 1.87427 A30 1.81473 0.00000 0.00000 0.00002 0.00002 1.81475 A31 1.93102 0.00000 0.00000 0.00000 0.00000 1.93102 A32 1.93377 0.00000 0.00000 0.00000 0.00000 1.93378 A33 1.91860 0.00000 0.00000 0.00001 0.00001 1.91861 A34 1.89912 0.00000 0.00000 0.00000 0.00000 1.89912 A35 1.89634 0.00000 0.00000 -0.00001 -0.00001 1.89633 A36 1.88392 0.00000 0.00000 0.00000 0.00000 1.88392 A37 1.89912 0.00000 0.00000 0.00000 0.00000 1.89912 A38 1.94755 0.00000 0.00000 0.00000 0.00000 1.94755 D1 0.99447 0.00000 0.00000 0.00001 0.00001 0.99448 D2 -3.13144 0.00000 0.00000 0.00000 0.00000 -3.13144 D3 -1.11283 0.00000 0.00000 -0.00001 -0.00001 -1.11284 D4 -1.09663 0.00000 0.00000 0.00000 0.00000 -1.09663 D5 1.06064 0.00000 0.00000 -0.00001 -0.00001 1.06063 D6 3.07926 0.00000 0.00000 -0.00002 -0.00002 3.07924 D7 3.08701 0.00000 0.00000 0.00000 0.00000 3.08700 D8 -1.03891 0.00000 0.00000 -0.00001 -0.00001 -1.03892 D9 0.97971 0.00000 0.00000 -0.00002 -0.00002 0.97969 D10 0.98279 0.00000 0.00000 0.00003 0.00003 0.98282 D11 -1.01644 0.00000 0.00000 0.00003 0.00003 -1.01640 D12 3.13978 0.00000 0.00000 0.00003 0.00003 3.13981 D13 -1.15846 0.00000 0.00000 0.00005 0.00005 -1.15841 D14 3.12549 0.00000 0.00000 0.00005 0.00005 3.12555 D15 0.99853 0.00000 0.00000 0.00005 0.00005 0.99858 D16 3.08725 0.00000 0.00000 0.00004 0.00004 3.08729 D17 1.08803 0.00000 0.00000 0.00004 0.00004 1.08807 D18 -1.03894 0.00000 0.00000 0.00004 0.00004 -1.03890 D19 -1.15886 0.00000 0.00000 0.00000 0.00000 -1.15886 D20 3.01643 0.00000 0.00000 0.00000 0.00000 3.01643 D21 0.93562 0.00000 0.00000 0.00000 0.00000 0.93562 D22 0.97265 0.00000 0.00000 -0.00002 -0.00002 0.97264 D23 -1.13524 0.00000 0.00000 -0.00002 -0.00002 -1.13525 D24 3.06714 0.00000 0.00000 -0.00002 -0.00002 3.06712 D25 3.05840 0.00000 0.00000 0.00001 0.00001 3.05841 D26 0.95051 0.00000 0.00000 0.00001 0.00001 0.95052 D27 -1.13030 0.00000 0.00000 0.00001 0.00001 -1.13030 D28 0.94717 0.00000 0.00000 0.00029 0.00029 0.94746 D29 -1.15405 0.00000 0.00000 0.00029 0.00029 -1.15376 D30 3.02093 0.00000 0.00000 0.00028 0.00028 3.02121 D31 0.89202 0.00000 0.00000 0.00009 0.00009 0.89211 D32 -1.17891 0.00000 0.00000 0.00011 0.00011 -1.17880 D33 2.99780 0.00000 0.00000 0.00008 0.00008 2.99788 D34 3.03596 0.00000 0.00000 0.00010 0.00010 3.03605 D35 0.96503 0.00000 0.00000 0.00011 0.00011 0.96514 D36 -1.14144 0.00000 0.00000 0.00009 0.00009 -1.14136 D37 -1.21873 0.00000 0.00000 0.00008 0.00008 -1.21865 D38 2.99353 0.00000 0.00000 0.00010 0.00010 2.99363 D39 0.88706 0.00000 0.00000 0.00007 0.00007 0.88713 D40 -1.07081 0.00000 0.00000 0.00008 0.00008 -1.07073 D41 1.08789 0.00000 0.00000 0.00013 0.00013 1.08803 D42 3.11231 0.00000 0.00000 0.00014 0.00014 3.11245 D43 1.04368 0.00000 0.00000 0.00009 0.00009 1.04377 D44 -3.08080 0.00000 0.00000 0.00014 0.00014 -3.08066 D45 -1.05638 0.00000 0.00000 0.00014 0.00014 -1.05624 D46 3.08710 0.00000 0.00000 0.00007 0.00007 3.08717 D47 -1.03738 0.00000 0.00000 0.00012 0.00012 -1.03727 D48 0.98704 0.00000 0.00000 0.00012 0.00012 0.98715 D49 1.31641 0.00000 0.00000 0.00038 0.00038 1.31679 D50 -0.83060 0.00000 0.00000 0.00043 0.00043 -0.83017 D51 -2.85825 0.00000 0.00000 0.00040 0.00040 -2.85786 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000846 0.001800 YES RMS Displacement 0.000136 0.001200 YES Predicted change in Energy=-2.266160D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0927 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0905 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0894 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5266 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5376 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5218 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4269 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0937 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0959 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5237 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0899 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0908 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5137 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0901 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0901 -DE/DX = 0.0 ! ! R16 R(12,21) 1.4452 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0903 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0885 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0893 -DE/DX = 0.0 ! ! R20 R(19,20) 0.9585 -DE/DX = 0.0 ! ! R21 R(21,22) 1.3018 -DE/DX = 0.0 ! ! A1 A(1,2,3) 107.8141 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.4275 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.7945 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.6002 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.0843 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.0344 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.4075 -DE/DX = 0.0 ! ! A8 A(2,5,15) 110.3861 -DE/DX = 0.0 ! ! A9 A(2,5,19) 109.7156 -DE/DX = 0.0 ! ! A10 A(6,5,15) 111.934 -DE/DX = 0.0 ! ! A11 A(6,5,19) 109.9824 -DE/DX = 0.0 ! ! A12 A(15,5,19) 105.3417 -DE/DX = 0.0 ! ! A13 A(5,6,7) 108.6079 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.5788 -DE/DX = 0.0 ! ! A15 A(5,6,9) 114.7976 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.1988 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.0051 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.2815 -DE/DX = 0.0 ! ! A19 A(6,9,10) 109.8866 -DE/DX = 0.0 ! ! A20 A(6,9,11) 110.552 -DE/DX = 0.0 ! ! A21 A(6,9,12) 110.933 -DE/DX = 0.0 ! ! A22 A(10,9,11) 107.6276 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.0416 -DE/DX = 0.0 ! ! A24 A(11,9,12) 108.7215 -DE/DX = 0.0 ! ! A25 A(9,12,13) 112.0196 -DE/DX = 0.0 ! ! A26 A(9,12,14) 111.9936 -DE/DX = 0.0 ! ! A27 A(9,12,21) 111.4174 -DE/DX = 0.0 ! ! A28 A(13,12,14) 109.6536 -DE/DX = 0.0 ! ! A29 A(13,12,21) 107.3882 -DE/DX = 0.0 ! ! A30 A(14,12,21) 103.9763 -DE/DX = 0.0 ! ! A31 A(5,15,16) 110.6391 -DE/DX = 0.0 ! ! A32 A(5,15,17) 110.7971 -DE/DX = 0.0 ! ! A33 A(5,15,18) 109.9279 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.8115 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.6522 -DE/DX = 0.0 ! ! A36 A(17,15,18) 107.9408 -DE/DX = 0.0 ! ! A37 A(5,19,20) 108.8116 -DE/DX = 0.0 ! ! A38 A(12,21,22) 111.5866 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 56.979 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -179.4185 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -63.7602 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -62.8321 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 60.7704 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 176.4287 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 176.8724 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -59.5252 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 56.1331 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 56.3098 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -58.2375 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 179.8962 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -66.375 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 179.0777 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 57.2114 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 176.8866 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 62.3393 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -59.527 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -66.3979 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 172.8289 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 53.6073 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 55.729 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -65.0443 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 175.7342 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 175.2333 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 54.46 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -64.7615 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) 54.2687 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -66.1221 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 173.0865 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 51.1089 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -67.5466 -DE/DX = 0.0 ! ! D33 D(5,6,9,12) 171.7614 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 173.9476 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 55.2921 -DE/DX = 0.0 ! ! D36 D(7,6,9,12) -65.3999 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -69.8278 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 171.5166 -DE/DX = 0.0 ! ! D39 D(8,6,9,12) 50.8246 -DE/DX = 0.0 ! ! D40 D(6,9,12,13) -61.3528 -DE/DX = 0.0 ! ! D41 D(6,9,12,14) 62.3316 -DE/DX = 0.0 ! ! D42 D(6,9,12,21) 178.3222 -DE/DX = 0.0 ! ! D43 D(10,9,12,13) 59.7986 -DE/DX = 0.0 ! ! D44 D(10,9,12,14) -176.517 -DE/DX = 0.0 ! ! D45 D(10,9,12,21) -60.5263 -DE/DX = 0.0 ! ! D46 D(11,9,12,13) 176.8779 -DE/DX = 0.0 ! ! D47 D(11,9,12,14) -59.4377 -DE/DX = 0.0 ! ! D48 D(11,9,12,21) 56.553 -DE/DX = 0.0 ! ! D49 D(9,12,21,22) 75.425 -DE/DX = 0.0 ! ! D50 D(13,12,21,22) -47.5897 -DE/DX = 0.0 ! ! D51 D(14,12,21,22) -163.7658 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-NODE362\Freq\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\06-Apr-2018\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Freq\\M046\\0,2\H,2.8285268372,-1.1601827649,-1.5067864583\C,2.982576 8641,-0.7907736162,-0.4900282396\H,3.1155341534,-1.6545687844,0.162200 0292\H,3.8970485715,-0.1988636213,-0.4735347277\C,1.7995783222,0.06171 77681,-0.0380728224\C,0.5062441475,-0.7633406382,-0.1414116981\H,0.625 6475807,-1.6750633567,0.4507947899\H,0.4024373267,-1.0869373998,-1.183 2975613\C,-0.7575707042,-0.0266006767,0.2849263324\H,-0.8187905891,0.9 326072875,-0.2290363701\H,-0.7408806147,0.1735910811,1.3570737035\C,-1 .9926918967,-0.839788352,-0.0383111078\H,-2.0918476958,-1.0247518857,- 1.1079893931\H,-2.0103948741,-1.7871425866,0.5007840389\C,2.0301525742 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THE MAN WHO HAS NO TINCTURE OF PHILOSOPHY GOES THROUGH LIFE IMPRISONED IN THE PREJUDICES DERIVED FROM COMMON SENSE, FROM THE HABITUAL BELIEFS OF HIS AGE OR HIS NATION, AND FROM CONVICTIONS WHICH HAVE GROWN UP IN HIS MIND WITHOUT THE CO-OPERATION OR CONSENT OF HIS DELIBERATE REASON. TO SUCH A MAN THE WORLD TENDS TO BE DEFINITE, FINITE, OBVIOUS; COMMON OBJECTS ROUSE NO QUESTIONS, AND UNFAMILIAR POSSIBILITIES ARE CONTEMPTUOUSLY REJECTED. -- BERTRAND RUSSELL Job cpu time: 7 days 16 hours 48 minutes 6.3 seconds. File lengths (MBytes): RWF= 1241 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 6 22:22:49 2018.