Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9104464/Gau-47468.inp" -scrdir="/scratch/9104464/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 47473. 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 8-Mar-2018 ****************************************** %mem=48gb %nprocshared=16 Will use up to 16 processors via shared memory. %chk=c5t-oh-avtz-r06.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; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 -1.86628 2.20801 -0.51888 6 -0.95165 1.66323 -0.77791 1 -0.94699 1.48731 -1.8591 1 -0.08202 2.27488 -0.52758 6 -0.87873 0.34241 -0.01796 6 0.33372 -0.52902 -0.39731 1 0.08067 -1.56379 -0.13949 1 0.47522 -0.48518 -1.48506 6 1.66257 -0.20292 0.28842 1 1.537 -0.29614 1.37826 6 2.76808 -1.16071 -0.16164 1 2.51673 -2.19711 0.09325 1 3.71824 -0.92 0.33339 1 2.91972 -1.0936 -1.24518 6 -1.06788 0.52213 1.48617 1 -2.03051 1.00312 1.6898 1 -0.27549 1.16349 1.88483 1 -1.04423 -0.43973 2.00708 8 -2.09649 -0.38273 -0.54387 8 -2.29118 -1.56486 0.00719 8 2.0032 1.15919 -0.02323 1 2.8771 1.35526 0.34935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0956 estimate D2E/DX2 ! ! R2 R(2,3) 1.0954 estimate D2E/DX2 ! ! R3 R(2,4) 1.0923 estimate D2E/DX2 ! ! R4 R(2,5) 1.5256 estimate D2E/DX2 ! ! R5 R(5,6) 1.5406 estimate D2E/DX2 ! ! R6 R(5,15) 1.5266 estimate D2E/DX2 ! ! R7 R(5,19) 1.5117 estimate D2E/DX2 ! ! R8 R(6,7) 1.096 estimate D2E/DX2 ! ! R9 R(6,8) 1.0978 estimate D2E/DX2 ! ! R10 R(6,9) 1.5305 estimate D2E/DX2 ! ! R11 R(9,10) 1.101 estimate D2E/DX2 ! ! R12 R(9,11) 1.5304 estimate D2E/DX2 ! ! R13 R(9,21) 1.4382 estimate D2E/DX2 ! ! R14 R(11,12) 1.0965 estimate D2E/DX2 ! ! R15 R(11,13) 1.0981 estimate D2E/DX2 ! ! R16 R(11,14) 1.0962 estimate D2E/DX2 ! ! R17 R(15,16) 1.0952 estimate D2E/DX2 ! ! R18 R(15,17) 1.0946 estimate D2E/DX2 ! ! R19 R(15,18) 1.0941 estimate D2E/DX2 ! ! R20 R(19,20) 1.3187 estimate D2E/DX2 ! ! R21 R(21,22) 0.97 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.4664 estimate D2E/DX2 ! ! A2 A(1,2,4) 109.3909 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.6479 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.225 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.6355 estimate D2E/DX2 ! ! A6 A(4,2,5) 109.4272 estimate D2E/DX2 ! ! A7 A(2,5,6) 113.8717 estimate D2E/DX2 ! ! A8 A(2,5,15) 112.5167 estimate D2E/DX2 ! ! A9 A(2,5,19) 101.7413 estimate D2E/DX2 ! ! A10 A(6,5,15) 113.9994 estimate D2E/DX2 ! ! A11 A(6,5,19) 106.0807 estimate D2E/DX2 ! ! A12 A(15,5,19) 107.423 estimate D2E/DX2 ! ! A13 A(5,6,7) 107.1219 estimate D2E/DX2 ! ! A14 A(5,6,8) 108.8346 estimate D2E/DX2 ! ! A15 A(5,6,9) 116.903 estimate D2E/DX2 ! ! A16 A(7,6,8) 107.4902 estimate D2E/DX2 ! ! A17 A(7,6,9) 107.2313 estimate D2E/DX2 ! ! A18 A(8,6,9) 108.8769 estimate D2E/DX2 ! ! A19 A(6,9,10) 109.0531 estimate D2E/DX2 ! ! A20 A(6,9,11) 111.2286 estimate D2E/DX2 ! ! A21 A(6,9,21) 108.0796 estimate D2E/DX2 ! ! A22 A(10,9,11) 108.6927 estimate D2E/DX2 ! ! A23 A(10,9,21) 108.7658 estimate D2E/DX2 ! ! A24 A(11,9,21) 110.972 estimate D2E/DX2 ! ! A25 A(9,11,12) 110.9525 estimate D2E/DX2 ! ! A26 A(9,11,13) 110.8113 estimate D2E/DX2 ! ! A27 A(9,11,14) 110.629 estimate D2E/DX2 ! ! A28 A(12,11,13) 107.5028 estimate D2E/DX2 ! ! A29 A(12,11,14) 108.6249 estimate D2E/DX2 ! ! A30 A(13,11,14) 108.2103 estimate D2E/DX2 ! ! A31 A(5,15,16) 110.1087 estimate D2E/DX2 ! ! A32 A(5,15,17) 109.7629 estimate D2E/DX2 ! ! A33 A(5,15,18) 111.2792 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.1341 estimate D2E/DX2 ! ! A35 A(16,15,18) 108.4561 estimate D2E/DX2 ! ! A36 A(17,15,18) 109.0295 estimate D2E/DX2 ! ! A37 A(5,19,20) 113.7999 estimate D2E/DX2 ! ! A38 A(9,21,22) 108.7583 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 176.1335 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -52.1888 estimate D2E/DX2 ! ! D3 D(1,2,5,19) 62.4705 estimate D2E/DX2 ! ! D4 D(3,2,5,6) 55.8948 estimate D2E/DX2 ! ! D5 D(3,2,5,15) -172.4275 estimate D2E/DX2 ! ! D6 D(3,2,5,19) -57.7682 estimate D2E/DX2 ! ! D7 D(4,2,5,6) -63.2608 estimate D2E/DX2 ! ! D8 D(4,2,5,15) 68.4169 estimate D2E/DX2 ! ! D9 D(4,2,5,19) -176.9238 estimate D2E/DX2 ! ! D10 D(2,5,6,7) -156.9908 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -41.0558 estimate D2E/DX2 ! ! D12 D(2,5,6,9) 82.7513 estimate D2E/DX2 ! ! D13 D(15,5,6,7) 72.0565 estimate D2E/DX2 ! ! D14 D(15,5,6,8) -172.0085 estimate D2E/DX2 ! ! D15 D(15,5,6,9) -48.2014 estimate D2E/DX2 ! ! D16 D(19,5,6,7) -45.9419 estimate D2E/DX2 ! ! D17 D(19,5,6,8) 69.9931 estimate D2E/DX2 ! ! D18 D(19,5,6,9) -166.1998 estimate D2E/DX2 ! ! D19 D(2,5,15,16) 57.8749 estimate D2E/DX2 ! ! D20 D(2,5,15,17) -61.0547 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 178.1654 estimate D2E/DX2 ! ! D22 D(6,5,15,16) -170.5111 estimate D2E/DX2 ! ! D23 D(6,5,15,17) 70.5594 estimate D2E/DX2 ! ! D24 D(6,5,15,18) -50.2206 estimate D2E/DX2 ! ! D25 D(19,5,15,16) -53.2852 estimate D2E/DX2 ! ! D26 D(19,5,15,17) -172.2147 estimate D2E/DX2 ! ! D27 D(19,5,15,18) 67.0054 estimate D2E/DX2 ! ! D28 D(2,5,19,20) -177.6999 estimate D2E/DX2 ! ! D29 D(6,5,19,20) 62.954 estimate D2E/DX2 ! ! D30 D(15,5,19,20) -59.3295 estimate D2E/DX2 ! ! D31 D(5,6,9,10) 59.0652 estimate D2E/DX2 ! ! D32 D(5,6,9,11) 178.9269 estimate D2E/DX2 ! ! D33 D(5,6,9,21) -59.019 estimate D2E/DX2 ! ! D34 D(7,6,9,10) -61.1346 estimate D2E/DX2 ! ! D35 D(7,6,9,11) 58.7271 estimate D2E/DX2 ! ! D36 D(7,6,9,21) -179.2188 estimate D2E/DX2 ! ! D37 D(8,6,9,10) -177.1492 estimate D2E/DX2 ! ! D38 D(8,6,9,11) -57.2875 estimate D2E/DX2 ! ! D39 D(8,6,9,21) 64.7666 estimate D2E/DX2 ! ! D40 D(6,9,11,12) -60.7195 estimate D2E/DX2 ! ! D41 D(6,9,11,13) 179.9356 estimate D2E/DX2 ! ! D42 D(6,9,11,14) 59.9151 estimate D2E/DX2 ! ! D43 D(10,9,11,12) 59.3558 estimate D2E/DX2 ! ! D44 D(10,9,11,13) -59.9891 estimate D2E/DX2 ! ! D45 D(10,9,11,14) 179.9905 estimate D2E/DX2 ! ! D46 D(21,9,11,12) 178.9197 estimate D2E/DX2 ! ! D47 D(21,9,11,13) 59.5748 estimate D2E/DX2 ! ! D48 D(21,9,11,14) -60.4456 estimate D2E/DX2 ! ! D49 D(6,9,21,22) -175.6714 estimate D2E/DX2 ! ! D50 D(10,9,21,22) 66.0607 estimate D2E/DX2 ! ! D51 D(11,9,21,22) -53.4596 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 -1.866284 2.208006 -0.518879 2 6 0 -0.951653 1.663225 -0.777907 3 1 0 -0.946994 1.487307 -1.859099 4 1 0 -0.082023 2.274883 -0.527580 5 6 0 -0.878731 0.342406 -0.017964 6 6 0 0.333724 -0.529015 -0.397310 7 1 0 0.080667 -1.563791 -0.139486 8 1 0 0.475216 -0.485179 -1.485057 9 6 0 1.662568 -0.202918 0.288422 10 1 0 1.537004 -0.296144 1.378259 11 6 0 2.768084 -1.160710 -0.161641 12 1 0 2.516729 -2.197106 0.093254 13 1 0 3.718239 -0.920001 0.333393 14 1 0 2.919723 -1.093601 -1.245183 15 6 0 -1.067884 0.522134 1.486170 16 1 0 -2.030508 1.003118 1.689796 17 1 0 -0.275487 1.163493 1.884827 18 1 0 -1.044226 -0.439734 2.007077 19 8 0 -2.096495 -0.382727 -0.543867 20 8 0 -2.291178 -1.564864 0.007189 21 8 0 2.003198 1.159185 -0.023232 22 1 0 2.877095 1.355263 0.349351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095642 0.000000 3 H 1.777833 1.095420 0.000000 4 H 1.785535 1.092266 1.772398 0.000000 5 C 2.169479 1.525580 2.169156 2.151492 0.000000 6 C 3.513701 2.569623 2.800468 2.837545 1.540560 7 H 4.261574 3.447738 3.649980 3.861671 2.137475 8 H 3.697211 2.674258 2.460343 2.974091 2.161118 9 C 4.349378 3.384331 3.778693 3.138304 2.617146 10 H 4.631659 3.831657 4.453249 3.586593 2.862335 11 C 5.740491 4.710715 4.867768 4.478875 3.947057 12 H 6.244239 5.262200 5.420697 5.209379 4.241537 13 H 6.457375 5.451232 5.689161 5.038904 4.780090 14 H 5.859521 4.775562 4.689294 4.568601 4.242221 15 C 2.738581 2.538039 3.483819 2.845916 1.526598 16 H 2.521303 2.772946 3.742071 3.214146 2.163232 17 H 3.065851 2.792326 3.817428 2.663142 2.158402 18 H 3.750568 3.491009 4.320909 3.836596 2.177136 19 O 2.601061 2.356132 2.558948 3.334854 1.511734 20 O 3.832992 3.582075 3.821729 4.462062 2.373461 21 O 4.039627 3.091073 3.490230 2.418118 2.995442 22 H 4.897003 4.003107 4.417957 3.220417 3.907305 6 7 8 9 10 6 C 0.000000 7 H 1.096026 0.000000 8 H 1.097786 1.769077 0.000000 9 C 1.530488 2.130139 2.152836 0.000000 10 H 2.157489 2.455890 3.059691 1.101000 0.000000 11 C 2.526002 2.717568 2.732218 1.530388 2.152748 12 H 2.790823 2.527776 3.096697 2.178180 2.494946 13 H 3.484500 3.724246 3.743398 2.177617 2.497745 14 H 2.779395 3.082837 2.530480 2.173867 3.070879 15 C 2.572337 2.883229 3.496288 3.068496 2.732520 16 H 3.506143 3.793726 4.309684 4.130034 3.809499 17 H 2.905834 3.415079 3.825937 2.858609 2.381654 18 H 2.772687 2.671446 3.808644 3.215057 2.660597 19 O 2.439025 2.509675 2.740444 3.854295 4.111494 20 O 2.850739 2.376376 3.323470 4.191193 4.259632 21 O 2.403559 3.335302 2.678730 1.438222 2.073523 22 H 3.252190 4.071836 3.538545 1.976541 2.362550 11 12 13 14 15 11 C 0.000000 12 H 1.096480 0.000000 13 H 1.098087 1.769828 0.000000 14 H 1.096158 1.780882 1.777545 0.000000 15 C 4.501322 4.709982 5.129875 5.096263 0.000000 16 H 5.580005 5.785131 6.211788 6.124959 1.095196 17 H 4.342036 4.722270 4.764215 5.010070 1.094606 18 H 4.444868 4.408115 5.070794 5.168910 1.094118 19 O 4.941203 4.997973 5.905030 5.114648 2.449054 20 O 5.078186 4.850063 6.052714 5.379964 2.835382 21 O 2.446655 3.397348 2.718743 2.721806 3.480758 22 H 2.569653 3.579773 2.425820 2.922549 4.189191 16 17 18 19 20 16 H 0.000000 17 H 1.773092 0.000000 18 H 1.776300 1.782201 0.000000 19 O 2.629481 3.406673 2.760043 0.000000 20 O 3.081176 3.877172 2.611582 1.318716 0.000000 21 O 4.385157 2.972055 3.995684 4.410900 5.085571 22 H 5.099546 3.511871 4.620263 5.343692 5.946029 21 22 21 O 0.000000 22 H 0.970031 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 -1.866284 2.208006 -0.518879 2 6 0 -0.951653 1.663225 -0.777907 3 1 0 -0.946994 1.487307 -1.859099 4 1 0 -0.082023 2.274883 -0.527580 5 6 0 -0.878731 0.342406 -0.017964 6 6 0 0.333724 -0.529015 -0.397310 7 1 0 0.080667 -1.563791 -0.139486 8 1 0 0.475216 -0.485179 -1.485057 9 6 0 1.662568 -0.202918 0.288422 10 1 0 1.537004 -0.296144 1.378259 11 6 0 2.768084 -1.160710 -0.161641 12 1 0 2.516729 -2.197106 0.093254 13 1 0 3.718239 -0.920001 0.333393 14 1 0 2.919723 -1.093601 -1.245183 15 6 0 -1.067884 0.522134 1.486170 16 1 0 -2.030508 1.003118 1.689796 17 1 0 -0.275487 1.163493 1.884827 18 1 0 -1.044226 -0.439734 2.007077 19 8 0 -2.096495 -0.382727 -0.543867 20 8 0 -2.291178 -1.564864 0.007189 21 8 0 2.003198 1.159185 -0.023232 22 1 0 2.877095 1.355263 0.349351 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4229658 1.0292037 0.8785317 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 502.1207841043 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 = 502.1059071422 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.77D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.049607532 A.U. after 19 cycles NFock= 19 Conv=0.73D-08 -V/T= 2.0066 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, 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 -- -19.35958 -19.31513 -19.26497 -10.36359 -10.35419 Alpha occ. eigenvalues -- -10.29397 -10.28956 -10.28467 -10.27871 -1.28089 Alpha occ. eigenvalues -- -1.13294 -0.98300 -0.89634 -0.85800 -0.79900 Alpha occ. eigenvalues -- -0.79497 -0.71223 -0.65541 -0.61705 -0.59942 Alpha occ. eigenvalues -- -0.58560 -0.56762 -0.54375 -0.53628 -0.51010 Alpha occ. eigenvalues -- -0.50786 -0.48286 -0.48012 -0.46881 -0.45960 Alpha occ. eigenvalues -- -0.45579 -0.43088 -0.43079 -0.41720 -0.37364 Alpha occ. eigenvalues -- -0.35856 -0.35633 Alpha virt. eigenvalues -- 0.02437 0.03516 0.03796 0.04107 0.05150 Alpha virt. eigenvalues -- 0.05282 0.05719 0.06110 0.06555 0.07454 Alpha virt. eigenvalues -- 0.07972 0.08001 0.09345 0.10185 0.10249 Alpha virt. eigenvalues -- 0.11026 0.11203 0.11922 0.12169 0.12787 Alpha virt. eigenvalues -- 0.13169 0.13479 0.13840 0.14266 0.14357 Alpha virt. eigenvalues -- 0.14919 0.15097 0.15495 0.16014 0.16653 Alpha virt. eigenvalues -- 0.17081 0.17794 0.18057 0.18270 0.19019 Alpha virt. eigenvalues -- 0.19440 0.20052 0.20724 0.21329 0.21778 Alpha virt. eigenvalues -- 0.22323 0.22483 0.23059 0.23559 0.23689 Alpha virt. eigenvalues -- 0.24244 0.24633 0.25674 0.25988 0.26386 Alpha virt. eigenvalues -- 0.27157 0.27403 0.27940 0.28318 0.28871 Alpha virt. eigenvalues -- 0.29218 0.29522 0.29822 0.30341 0.30603 Alpha virt. eigenvalues -- 0.31218 0.32320 0.33001 0.33179 0.33645 Alpha virt. eigenvalues -- 0.34384 0.34597 0.35016 0.35406 0.35787 Alpha virt. eigenvalues -- 0.35929 0.36498 0.36813 0.37137 0.37565 Alpha virt. eigenvalues -- 0.37864 0.38349 0.38826 0.39807 0.40180 Alpha virt. eigenvalues -- 0.40563 0.40911 0.41258 0.41297 0.41528 Alpha virt. eigenvalues -- 0.42362 0.42727 0.43516 0.43606 0.43847 Alpha virt. eigenvalues -- 0.44759 0.44912 0.45230 0.45742 0.46435 Alpha virt. eigenvalues -- 0.46839 0.47804 0.47970 0.48002 0.48656 Alpha virt. eigenvalues -- 0.49323 0.49984 0.50160 0.50702 0.51043 Alpha virt. eigenvalues -- 0.51606 0.51810 0.52352 0.53244 0.53628 Alpha virt. eigenvalues -- 0.53790 0.54399 0.55263 0.55570 0.55765 Alpha virt. eigenvalues -- 0.56445 0.57477 0.57975 0.58312 0.58607 Alpha virt. eigenvalues -- 0.59612 0.60271 0.60916 0.61206 0.61646 Alpha virt. eigenvalues -- 0.62193 0.63044 0.63788 0.64235 0.64693 Alpha virt. eigenvalues -- 0.64806 0.66415 0.66837 0.67371 0.68192 Alpha virt. eigenvalues -- 0.68912 0.69975 0.70280 0.70806 0.71864 Alpha virt. eigenvalues -- 0.72353 0.72907 0.73397 0.73889 0.74487 Alpha virt. eigenvalues -- 0.75152 0.75314 0.76260 0.77015 0.77776 Alpha virt. eigenvalues -- 0.78557 0.78875 0.79137 0.80171 0.80877 Alpha virt. eigenvalues -- 0.81328 0.81984 0.82529 0.83221 0.83664 Alpha virt. eigenvalues -- 0.84646 0.85087 0.86125 0.86339 0.86856 Alpha virt. eigenvalues -- 0.86934 0.87971 0.89001 0.89163 0.89855 Alpha virt. eigenvalues -- 0.90245 0.90891 0.91512 0.91817 0.92055 Alpha virt. eigenvalues -- 0.92754 0.93280 0.94032 0.94309 0.95043 Alpha virt. eigenvalues -- 0.95553 0.95977 0.96327 0.96461 0.97881 Alpha virt. eigenvalues -- 0.98425 0.98501 0.99782 1.00184 1.01466 Alpha virt. eigenvalues -- 1.01794 1.02307 1.02783 1.02863 1.04565 Alpha virt. eigenvalues -- 1.05181 1.05359 1.06485 1.06911 1.07304 Alpha virt. eigenvalues -- 1.08417 1.08677 1.09081 1.09798 1.10374 Alpha virt. eigenvalues -- 1.10630 1.11136 1.12401 1.12861 1.13361 Alpha virt. eigenvalues -- 1.13886 1.14670 1.15783 1.15990 1.16486 Alpha virt. eigenvalues -- 1.16792 1.18162 1.19043 1.19141 1.19390 Alpha virt. eigenvalues -- 1.20368 1.21395 1.22441 1.22903 1.23483 Alpha virt. eigenvalues -- 1.24174 1.24451 1.25403 1.26163 1.27342 Alpha virt. eigenvalues -- 1.28120 1.28231 1.30668 1.30986 1.31672 Alpha virt. eigenvalues -- 1.32608 1.33192 1.33853 1.34303 1.35322 Alpha virt. eigenvalues -- 1.35912 1.36508 1.37615 1.38112 1.38461 Alpha virt. eigenvalues -- 1.39227 1.40415 1.40937 1.41168 1.42712 Alpha virt. eigenvalues -- 1.43008 1.43596 1.44022 1.44693 1.45494 Alpha virt. eigenvalues -- 1.47211 1.47521 1.48055 1.49823 1.50095 Alpha virt. eigenvalues -- 1.51039 1.51504 1.51988 1.52061 1.52938 Alpha virt. eigenvalues -- 1.53429 1.53926 1.54728 1.55782 1.56761 Alpha virt. eigenvalues -- 1.57335 1.57482 1.59046 1.59677 1.60152 Alpha virt. eigenvalues -- 1.60878 1.61559 1.62087 1.62491 1.63539 Alpha virt. eigenvalues -- 1.63805 1.64244 1.64615 1.65493 1.65825 Alpha virt. eigenvalues -- 1.67094 1.67425 1.67698 1.68544 1.69263 Alpha virt. eigenvalues -- 1.69992 1.70869 1.71371 1.72646 1.73496 Alpha virt. eigenvalues -- 1.73878 1.74590 1.75536 1.76324 1.77398 Alpha virt. eigenvalues -- 1.77546 1.77998 1.78332 1.79545 1.80407 Alpha virt. eigenvalues -- 1.80944 1.81673 1.82923 1.83652 1.83989 Alpha virt. eigenvalues -- 1.85188 1.85307 1.86033 1.87409 1.87982 Alpha virt. eigenvalues -- 1.88639 1.90392 1.91028 1.91662 1.92752 Alpha virt. eigenvalues -- 1.94433 1.94718 1.95395 1.96640 1.97191 Alpha virt. eigenvalues -- 1.98622 1.99980 2.00341 2.00842 2.01706 Alpha virt. eigenvalues -- 2.02699 2.03184 2.04031 2.05063 2.05867 Alpha virt. eigenvalues -- 2.07213 2.07507 2.08451 2.09755 2.10618 Alpha virt. eigenvalues -- 2.10998 2.11988 2.12561 2.13758 2.14381 Alpha virt. eigenvalues -- 2.15294 2.16559 2.17407 2.18571 2.19877 Alpha virt. eigenvalues -- 2.20638 2.21248 2.21950 2.22699 2.23331 Alpha virt. eigenvalues -- 2.24992 2.26147 2.27055 2.28779 2.29108 Alpha virt. eigenvalues -- 2.30307 2.31562 2.32642 2.33954 2.34652 Alpha virt. eigenvalues -- 2.35912 2.36366 2.37182 2.37743 2.38554 Alpha virt. eigenvalues -- 2.41393 2.41767 2.44038 2.44975 2.46632 Alpha virt. eigenvalues -- 2.48496 2.50225 2.53815 2.55549 2.56284 Alpha virt. eigenvalues -- 2.57421 2.58096 2.58497 2.60164 2.60714 Alpha virt. eigenvalues -- 2.63558 2.64817 2.66068 2.67835 2.69017 Alpha virt. eigenvalues -- 2.71615 2.74885 2.76156 2.77794 2.80225 Alpha virt. eigenvalues -- 2.81117 2.83626 2.85853 2.87818 2.89680 Alpha virt. eigenvalues -- 2.91096 2.94688 2.95395 2.95725 2.95919 Alpha virt. eigenvalues -- 2.99788 3.02181 3.05277 3.06035 3.09260 Alpha virt. eigenvalues -- 3.12330 3.14979 3.15568 3.15930 3.19932 Alpha virt. eigenvalues -- 3.23425 3.25683 3.27072 3.27830 3.29313 Alpha virt. eigenvalues -- 3.29408 3.31030 3.33528 3.34098 3.35222 Alpha virt. eigenvalues -- 3.37540 3.39865 3.41288 3.42638 3.43662 Alpha virt. eigenvalues -- 3.45798 3.46302 3.46789 3.47613 3.48238 Alpha virt. eigenvalues -- 3.49350 3.50272 3.51578 3.52067 3.54573 Alpha virt. eigenvalues -- 3.54782 3.56080 3.57112 3.58362 3.59167 Alpha virt. eigenvalues -- 3.60464 3.61326 3.61590 3.62907 3.63414 Alpha virt. eigenvalues -- 3.64348 3.66168 3.66882 3.68324 3.68655 Alpha virt. eigenvalues -- 3.69279 3.71413 3.72165 3.72467 3.73846 Alpha virt. eigenvalues -- 3.75371 3.76246 3.77829 3.78864 3.79044 Alpha virt. eigenvalues -- 3.79691 3.81747 3.82750 3.83304 3.85191 Alpha virt. eigenvalues -- 3.87288 3.87546 3.88994 3.89728 3.90469 Alpha virt. eigenvalues -- 3.91879 3.92613 3.93441 3.94980 3.97044 Alpha virt. eigenvalues -- 3.97837 3.99029 4.00637 4.01467 4.03415 Alpha virt. eigenvalues -- 4.03442 4.04864 4.05738 4.06007 4.07219 Alpha virt. eigenvalues -- 4.08027 4.08702 4.09847 4.11554 4.12173 Alpha virt. eigenvalues -- 4.13163 4.14182 4.16134 4.16862 4.18808 Alpha virt. eigenvalues -- 4.21173 4.21668 4.22899 4.23532 4.25326 Alpha virt. eigenvalues -- 4.26703 4.27991 4.30273 4.30710 4.31162 Alpha virt. eigenvalues -- 4.34187 4.35852 4.37056 4.39233 4.41622 Alpha virt. eigenvalues -- 4.44290 4.45277 4.46776 4.47648 4.48526 Alpha virt. eigenvalues -- 4.49097 4.49467 4.51078 4.52417 4.53534 Alpha virt. eigenvalues -- 4.55128 4.56637 4.57293 4.58863 4.59650 Alpha virt. eigenvalues -- 4.60425 4.62044 4.62220 4.63331 4.66083 Alpha virt. eigenvalues -- 4.66760 4.67260 4.69340 4.70436 4.72207 Alpha virt. eigenvalues -- 4.72765 4.74888 4.75881 4.78332 4.79706 Alpha virt. eigenvalues -- 4.81406 4.82884 4.83310 4.84657 4.87431 Alpha virt. eigenvalues -- 4.88239 4.89780 4.91062 4.92771 4.92992 Alpha virt. eigenvalues -- 4.94577 4.95854 4.98396 5.00382 5.01265 Alpha virt. eigenvalues -- 5.02324 5.03681 5.05614 5.06825 5.08779 Alpha virt. eigenvalues -- 5.09789 5.11416 5.12080 5.13353 5.14325 Alpha virt. eigenvalues -- 5.15762 5.17857 5.19465 5.20295 5.22065 Alpha virt. eigenvalues -- 5.22308 5.24516 5.24895 5.26078 5.27844 Alpha virt. eigenvalues -- 5.29100 5.30641 5.32551 5.34062 5.34678 Alpha virt. eigenvalues -- 5.36849 5.38347 5.40764 5.43132 5.44745 Alpha virt. eigenvalues -- 5.46720 5.47495 5.49698 5.51840 5.52880 Alpha virt. eigenvalues -- 5.54097 5.56872 5.57847 5.59070 5.61704 Alpha virt. eigenvalues -- 5.64106 5.66808 5.70121 5.77318 5.78455 Alpha virt. eigenvalues -- 5.82933 5.83026 5.85915 5.87098 5.89370 Alpha virt. eigenvalues -- 5.91364 5.92532 5.93119 5.94580 5.97244 Alpha virt. eigenvalues -- 5.99571 6.00795 6.03562 6.04919 6.07850 Alpha virt. eigenvalues -- 6.10311 6.11701 6.25682 6.28184 6.31668 Alpha virt. eigenvalues -- 6.35406 6.38699 6.42584 6.45951 6.51887 Alpha virt. eigenvalues -- 6.54020 6.57228 6.57966 6.59845 6.63342 Alpha virt. eigenvalues -- 6.64075 6.66079 6.66547 6.67089 6.68517 Alpha virt. eigenvalues -- 6.72836 6.73579 6.75555 6.78916 6.81797 Alpha virt. eigenvalues -- 6.85328 6.90624 6.96984 6.98908 7.04463 Alpha virt. eigenvalues -- 7.05115 7.15450 7.16381 7.18544 7.20452 Alpha virt. eigenvalues -- 7.23434 7.33362 7.34338 7.39774 7.45454 Alpha virt. eigenvalues -- 7.48728 7.63982 7.81800 7.90184 7.97782 Alpha virt. eigenvalues -- 8.25444 8.37643 13.52204 15.41851 15.94891 Alpha virt. eigenvalues -- 17.33216 17.47754 17.81818 17.93998 18.47980 Alpha virt. eigenvalues -- 19.64849 Beta occ. eigenvalues -- -19.35056 -19.29832 -19.26497 -10.36393 -10.35420 Beta occ. eigenvalues -- -10.29379 -10.28955 -10.28450 -10.27871 -1.25174 Beta occ. eigenvalues -- -1.13292 -0.96123 -0.88701 -0.84592 -0.79810 Beta occ. eigenvalues -- -0.79390 -0.71010 -0.64848 -0.61689 -0.59068 Beta occ. eigenvalues -- -0.56132 -0.55872 -0.54078 -0.50967 -0.50506 Beta occ. eigenvalues -- -0.49874 -0.47883 -0.47361 -0.46456 -0.45883 Beta occ. eigenvalues -- -0.45198 -0.42965 -0.42133 -0.41052 -0.37303 Beta occ. eigenvalues -- -0.33887 Beta virt. eigenvalues -- -0.02572 0.02441 0.03527 0.03793 0.04126 Beta virt. eigenvalues -- 0.05157 0.05294 0.05730 0.06149 0.06599 Beta virt. eigenvalues -- 0.07465 0.07987 0.08028 0.09388 0.10212 Beta virt. eigenvalues -- 0.10258 0.11038 0.11218 0.11941 0.12209 Beta virt. eigenvalues -- 0.12914 0.13255 0.13527 0.13839 0.14286 Beta virt. eigenvalues -- 0.14412 0.15059 0.15103 0.15507 0.16045 Beta virt. eigenvalues -- 0.16853 0.17110 0.17830 0.18138 0.18296 Beta virt. eigenvalues -- 0.19085 0.19446 0.20085 0.20839 0.21470 Beta virt. eigenvalues -- 0.21829 0.22503 0.22885 0.23174 0.23664 Beta virt. eigenvalues -- 0.23789 0.24439 0.24675 0.25705 0.26159 Beta virt. eigenvalues -- 0.26578 0.27177 0.27508 0.27994 0.28489 Beta virt. eigenvalues -- 0.28987 0.29299 0.29683 0.29880 0.30393 Beta virt. eigenvalues -- 0.30731 0.31395 0.32332 0.32999 0.33204 Beta virt. eigenvalues -- 0.33653 0.34418 0.34648 0.35047 0.35428 Beta virt. eigenvalues -- 0.35783 0.35947 0.36505 0.36834 0.37175 Beta virt. eigenvalues -- 0.37571 0.37910 0.38374 0.38849 0.39828 Beta virt. eigenvalues -- 0.40179 0.40600 0.40918 0.41291 0.41337 Beta virt. eigenvalues -- 0.41555 0.42366 0.42761 0.43532 0.43641 Beta virt. eigenvalues -- 0.43878 0.44784 0.44926 0.45293 0.45759 Beta virt. eigenvalues -- 0.46465 0.46860 0.47823 0.47976 0.48048 Beta virt. eigenvalues -- 0.48671 0.49352 0.49991 0.50160 0.50718 Beta virt. eigenvalues -- 0.51104 0.51616 0.51820 0.52378 0.53286 Beta virt. eigenvalues -- 0.53630 0.53801 0.54409 0.55307 0.55601 Beta virt. eigenvalues -- 0.55809 0.56456 0.57495 0.57983 0.58324 Beta virt. eigenvalues -- 0.58628 0.59648 0.60376 0.60953 0.61212 Beta virt. eigenvalues -- 0.61700 0.62221 0.63053 0.63791 0.64296 Beta virt. eigenvalues -- 0.64761 0.64882 0.66474 0.66907 0.67410 Beta virt. eigenvalues -- 0.68296 0.68967 0.69998 0.70304 0.70868 Beta virt. eigenvalues -- 0.71979 0.72392 0.73059 0.73446 0.73950 Beta virt. eigenvalues -- 0.74525 0.75185 0.75369 0.76283 0.77069 Beta virt. eigenvalues -- 0.78093 0.78593 0.78989 0.79170 0.80210 Beta virt. eigenvalues -- 0.81049 0.81359 0.82066 0.82605 0.83297 Beta virt. eigenvalues -- 0.83698 0.84733 0.85121 0.86134 0.86516 Beta virt. eigenvalues -- 0.86983 0.86997 0.87992 0.89023 0.89195 Beta virt. eigenvalues -- 0.89952 0.90310 0.90914 0.91561 0.91862 Beta virt. eigenvalues -- 0.92065 0.92922 0.93327 0.94191 0.94382 Beta virt. eigenvalues -- 0.95136 0.95623 0.96087 0.96434 0.96588 Beta virt. eigenvalues -- 0.97913 0.98465 0.98535 0.99882 1.00267 Beta virt. eigenvalues -- 1.01545 1.01822 1.02404 1.02887 1.02987 Beta virt. eigenvalues -- 1.04744 1.05261 1.05372 1.06574 1.06969 Beta virt. eigenvalues -- 1.07326 1.08449 1.08749 1.09108 1.09870 Beta virt. eigenvalues -- 1.10401 1.10712 1.11269 1.12438 1.12934 Beta virt. eigenvalues -- 1.13404 1.13916 1.14737 1.15810 1.16010 Beta virt. eigenvalues -- 1.16540 1.16823 1.18171 1.19046 1.19165 Beta virt. eigenvalues -- 1.19447 1.20378 1.21424 1.22457 1.22923 Beta virt. eigenvalues -- 1.23587 1.24218 1.24480 1.25458 1.26217 Beta virt. eigenvalues -- 1.27390 1.28156 1.28330 1.30699 1.31081 Beta virt. eigenvalues -- 1.31694 1.32655 1.33217 1.33875 1.34414 Beta virt. eigenvalues -- 1.35374 1.35985 1.36536 1.37645 1.38194 Beta virt. eigenvalues -- 1.38537 1.39265 1.40479 1.40967 1.41194 Beta virt. eigenvalues -- 1.42924 1.43072 1.43809 1.44150 1.44748 Beta virt. eigenvalues -- 1.45576 1.47378 1.47554 1.48323 1.50066 Beta virt. eigenvalues -- 1.50247 1.51072 1.51572 1.52014 1.52131 Beta virt. eigenvalues -- 1.53021 1.53463 1.53977 1.54774 1.55816 Beta virt. eigenvalues -- 1.56784 1.57357 1.57522 1.59095 1.59722 Beta virt. eigenvalues -- 1.60264 1.60911 1.61603 1.62188 1.62524 Beta virt. eigenvalues -- 1.63574 1.63896 1.64311 1.64677 1.65567 Beta virt. eigenvalues -- 1.65894 1.67109 1.67466 1.67766 1.68574 Beta virt. eigenvalues -- 1.69351 1.70074 1.70897 1.71449 1.72677 Beta virt. eigenvalues -- 1.73528 1.74000 1.74767 1.75626 1.76393 Beta virt. eigenvalues -- 1.77488 1.77605 1.78050 1.78445 1.79622 Beta virt. eigenvalues -- 1.80458 1.81050 1.81735 1.82969 1.83746 Beta virt. eigenvalues -- 1.84036 1.85223 1.85358 1.86085 1.87486 Beta virt. eigenvalues -- 1.88024 1.88733 1.90601 1.91155 1.91704 Beta virt. eigenvalues -- 1.92860 1.94487 1.94872 1.95509 1.96758 Beta virt. eigenvalues -- 1.97368 1.98684 2.00052 2.00457 2.01013 Beta virt. eigenvalues -- 2.01894 2.02881 2.03281 2.04348 2.05383 Beta virt. eigenvalues -- 2.05934 2.07308 2.07661 2.08575 2.09954 Beta virt. eigenvalues -- 2.10841 2.11227 2.12117 2.12925 2.13859 Beta virt. eigenvalues -- 2.14516 2.15450 2.17245 2.17507 2.19025 Beta virt. eigenvalues -- 2.20409 2.20872 2.21779 2.22187 2.22948 Beta virt. eigenvalues -- 2.23798 2.25301 2.26564 2.27179 2.29209 Beta virt. eigenvalues -- 2.29559 2.30732 2.31876 2.32946 2.34386 Beta virt. eigenvalues -- 2.34969 2.36023 2.36731 2.37383 2.38049 Beta virt. eigenvalues -- 2.38840 2.41583 2.41997 2.44173 2.45119 Beta virt. eigenvalues -- 2.46773 2.48688 2.50582 2.53911 2.55697 Beta virt. eigenvalues -- 2.56549 2.57687 2.58369 2.58796 2.60341 Beta virt. eigenvalues -- 2.60958 2.64177 2.65056 2.66458 2.68165 Beta virt. eigenvalues -- 2.69386 2.71953 2.74988 2.76388 2.77986 Beta virt. eigenvalues -- 2.80497 2.81253 2.83763 2.86129 2.88040 Beta virt. eigenvalues -- 2.89871 2.91471 2.94802 2.95593 2.95940 Beta virt. eigenvalues -- 2.96181 2.99896 3.02325 3.05430 3.06371 Beta virt. eigenvalues -- 3.09527 3.12390 3.15244 3.15908 3.16268 Beta virt. eigenvalues -- 3.19975 3.23979 3.25740 3.27300 3.28081 Beta virt. eigenvalues -- 3.29367 3.29679 3.32024 3.33732 3.34164 Beta virt. eigenvalues -- 3.35312 3.37643 3.39942 3.41498 3.42908 Beta virt. eigenvalues -- 3.43722 3.45820 3.46357 3.46832 3.47808 Beta virt. eigenvalues -- 3.48378 3.49398 3.50305 3.51707 3.52279 Beta virt. eigenvalues -- 3.54604 3.54829 3.56154 3.57155 3.58440 Beta virt. eigenvalues -- 3.59221 3.60524 3.61357 3.61628 3.63000 Beta virt. eigenvalues -- 3.63527 3.64382 3.66230 3.66984 3.68357 Beta virt. eigenvalues -- 3.68685 3.69303 3.71472 3.72204 3.72516 Beta virt. eigenvalues -- 3.73877 3.75405 3.76359 3.77880 3.78906 Beta virt. eigenvalues -- 3.79082 3.79741 3.81784 3.82788 3.83333 Beta virt. eigenvalues -- 3.85256 3.87346 3.87595 3.89042 3.89765 Beta virt. eigenvalues -- 3.90506 3.91907 3.92662 3.93477 3.95025 Beta virt. eigenvalues -- 3.97104 3.97883 3.99076 4.00720 4.01572 Beta virt. eigenvalues -- 4.03473 4.03512 4.04890 4.05784 4.06082 Beta virt. eigenvalues -- 4.07264 4.08112 4.08789 4.09913 4.11723 Beta virt. eigenvalues -- 4.12241 4.13220 4.14258 4.16262 4.16887 Beta virt. eigenvalues -- 4.18870 4.21201 4.21727 4.22993 4.23605 Beta virt. eigenvalues -- 4.25412 4.26751 4.28161 4.30403 4.30784 Beta virt. eigenvalues -- 4.31193 4.34306 4.36061 4.37135 4.39268 Beta virt. eigenvalues -- 4.41658 4.44411 4.45544 4.46890 4.48065 Beta virt. eigenvalues -- 4.48635 4.49267 4.49577 4.51150 4.52514 Beta virt. eigenvalues -- 4.54270 4.55205 4.56687 4.57385 4.59438 Beta virt. eigenvalues -- 4.60043 4.60616 4.62156 4.63015 4.63494 Beta virt. eigenvalues -- 4.66261 4.66856 4.67488 4.69868 4.71052 Beta virt. eigenvalues -- 4.72496 4.72805 4.75373 4.76058 4.78508 Beta virt. eigenvalues -- 4.79921 4.81669 4.82971 4.83598 4.84896 Beta virt. eigenvalues -- 4.87472 4.88443 4.89978 4.91289 4.92851 Beta virt. eigenvalues -- 4.93068 4.94702 4.96129 4.98515 5.00584 Beta virt. eigenvalues -- 5.01345 5.02356 5.03716 5.05775 5.06962 Beta virt. eigenvalues -- 5.08816 5.10081 5.11463 5.12093 5.13365 Beta virt. eigenvalues -- 5.14494 5.15817 5.17927 5.19497 5.20331 Beta virt. eigenvalues -- 5.22117 5.22367 5.24555 5.24926 5.26115 Beta virt. eigenvalues -- 5.27949 5.29204 5.30703 5.32620 5.34082 Beta virt. eigenvalues -- 5.34702 5.36877 5.38384 5.40780 5.43153 Beta virt. eigenvalues -- 5.44771 5.46780 5.47511 5.49772 5.51920 Beta virt. eigenvalues -- 5.52942 5.54226 5.56930 5.57873 5.59168 Beta virt. eigenvalues -- 5.61785 5.64183 5.66842 5.70232 5.77917 Beta virt. eigenvalues -- 5.78671 5.83051 5.83330 5.86051 5.87204 Beta virt. eigenvalues -- 5.89561 5.91551 5.92589 5.93234 5.94705 Beta virt. eigenvalues -- 5.97650 5.99655 6.01206 6.03615 6.06816 Beta virt. eigenvalues -- 6.08445 6.11154 6.12225 6.26807 6.31815 Beta virt. eigenvalues -- 6.34277 6.37190 6.40401 6.42728 6.46123 Beta virt. eigenvalues -- 6.52274 6.55640 6.57762 6.58595 6.61593 Beta virt. eigenvalues -- 6.63588 6.64979 6.67077 6.67439 6.68134 Beta virt. eigenvalues -- 6.69714 6.73590 6.75064 6.75816 6.78969 Beta virt. eigenvalues -- 6.87189 6.90106 6.92296 6.97483 7.02904 Beta virt. eigenvalues -- 7.04506 7.07354 7.15645 7.19945 7.20280 Beta virt. eigenvalues -- 7.20845 7.24531 7.34147 7.36500 7.41359 Beta virt. eigenvalues -- 7.45460 7.51843 7.64062 7.82943 7.90211 Beta virt. eigenvalues -- 7.99002 8.25449 8.38641 13.55038 15.43245 Beta virt. eigenvalues -- 15.94892 17.33225 17.47756 17.81824 17.94005 Beta virt. eigenvalues -- 18.48005 19.64874 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.407350 0.465107 0.022024 -0.019042 -0.055047 -0.017867 2 C 0.465107 6.829129 0.504065 0.314409 -0.535069 -0.152602 3 H 0.022024 0.504065 0.414871 -0.028851 -0.057660 -0.087166 4 H -0.019042 0.314409 -0.028851 0.380483 -0.092501 0.032906 5 C -0.055047 -0.535069 -0.057660 -0.092501 7.533401 -0.822967 6 C -0.017867 -0.152602 -0.087166 0.032906 -0.822967 6.937380 7 H -0.002764 0.000335 -0.005347 0.006211 -0.214323 0.542708 8 H -0.008895 -0.094343 -0.036388 0.015359 -0.155566 0.384917 9 C -0.001028 -0.016321 0.007914 -0.013294 0.109584 -0.250302 10 H -0.002233 -0.010445 0.000193 0.002218 0.053853 -0.126178 11 C 0.001566 -0.000787 0.000722 -0.002799 0.044734 0.032360 12 H 0.000174 0.000475 0.000334 -0.000296 0.011205 -0.020345 13 H 0.000044 0.000200 0.000000 -0.000234 -0.001431 -0.000530 14 H 0.000131 0.000012 0.000347 -0.000714 0.005915 -0.007646 15 C -0.026670 -0.003173 0.010230 0.005793 -0.630007 -0.039496 16 H -0.025411 -0.024739 -0.006237 0.008231 -0.206029 0.038246 17 H -0.001159 -0.027628 -0.002333 0.001868 0.045520 0.004464 18 H 0.004524 0.025701 0.003729 -0.003303 -0.022738 -0.067520 19 O 0.030890 0.022973 0.022779 0.001207 -0.532343 0.171732 20 O -0.004455 0.001028 -0.005644 0.000679 -0.147589 0.076818 21 O -0.002703 -0.010084 -0.006930 0.012345 -0.078728 0.041546 22 H 0.000104 0.002482 0.001006 -0.004875 0.010603 -0.022520 7 8 9 10 11 12 1 H -0.002764 -0.008895 -0.001028 -0.002233 0.001566 0.000174 2 C 0.000335 -0.094343 -0.016321 -0.010445 -0.000787 0.000475 3 H -0.005347 -0.036388 0.007914 0.000193 0.000722 0.000334 4 H 0.006211 0.015359 -0.013294 0.002218 -0.002799 -0.000296 5 C -0.214323 -0.155566 0.109584 0.053853 0.044734 0.011205 6 C 0.542708 0.384917 -0.250302 -0.126178 0.032360 -0.020345 7 H 0.512712 0.026824 -0.076706 -0.022605 -0.001758 -0.010906 8 H 0.026824 0.581064 0.021855 0.026569 -0.045454 -0.014477 9 C -0.076706 0.021855 5.473690 0.537757 -0.317004 -0.002324 10 H -0.022605 0.026569 0.537757 0.531280 -0.102942 -0.008575 11 C -0.001758 -0.045454 -0.317004 -0.102942 6.309298 0.424033 12 H -0.010906 -0.014477 -0.002324 -0.008575 0.424033 0.339116 13 H 0.000561 -0.003517 -0.031775 -0.010045 0.424122 0.009350 14 H -0.004645 -0.017115 -0.041259 -0.007734 0.412690 0.010653 15 C -0.057795 -0.001771 0.012864 -0.008904 -0.004918 0.003455 16 H 0.002959 0.004890 -0.000513 0.009645 -0.002200 -0.000363 17 H 0.005156 0.006409 -0.018570 -0.014252 -0.001015 0.000006 18 H -0.027451 -0.006816 0.013317 0.001086 0.004728 0.001121 19 O 0.037432 0.028865 0.003155 0.002523 -0.008705 -0.000639 20 O -0.025286 -0.011847 -0.019884 -0.007174 0.004252 0.000285 21 O 0.012947 -0.014282 -0.073845 -0.046902 0.038333 0.001270 22 H -0.002044 -0.002652 0.031747 0.011739 0.000228 -0.000475 13 14 15 16 17 18 1 H 0.000044 0.000131 -0.026670 -0.025411 -0.001159 0.004524 2 C 0.000200 0.000012 -0.003173 -0.024739 -0.027628 0.025701 3 H 0.000000 0.000347 0.010230 -0.006237 -0.002333 0.003729 4 H -0.000234 -0.000714 0.005793 0.008231 0.001868 -0.003303 5 C -0.001431 0.005915 -0.630007 -0.206029 0.045520 -0.022738 6 C -0.000530 -0.007646 -0.039496 0.038246 0.004464 -0.067520 7 H 0.000561 -0.004645 -0.057795 0.002959 0.005156 -0.027451 8 H -0.003517 -0.017115 -0.001771 0.004890 0.006409 -0.006816 9 C -0.031775 -0.041259 0.012864 -0.000513 -0.018570 0.013317 10 H -0.010045 -0.007734 -0.008904 0.009645 -0.014252 0.001086 11 C 0.424122 0.412690 -0.004918 -0.002200 -0.001015 0.004728 12 H 0.009350 0.010653 0.003455 -0.000363 0.000006 0.001121 13 H 0.350349 -0.009978 0.000951 0.000016 -0.000341 0.000160 14 H -0.009978 0.382710 -0.000172 -0.000182 -0.000470 0.000599 15 C 0.000951 -0.000172 6.672978 0.551072 0.302471 0.388639 16 H 0.000016 -0.000182 0.551072 0.557380 -0.042682 -0.032306 17 H -0.000341 -0.000470 0.302471 -0.042682 0.407668 -0.012305 18 H 0.000160 0.000599 0.388639 -0.032306 -0.012305 0.383130 19 O -0.000375 -0.001238 0.069420 0.002796 -0.002828 0.003650 20 O 0.000437 0.000561 0.042516 0.002891 -0.001599 0.014133 21 O -0.000680 0.013834 0.015910 0.001485 0.018485 -0.002764 22 H 0.000484 0.004537 -0.003184 0.000557 -0.002746 -0.000454 19 20 21 22 1 H 0.030890 -0.004455 -0.002703 0.000104 2 C 0.022973 0.001028 -0.010084 0.002482 3 H 0.022779 -0.005644 -0.006930 0.001006 4 H 0.001207 0.000679 0.012345 -0.004875 5 C -0.532343 -0.147589 -0.078728 0.010603 6 C 0.171732 0.076818 0.041546 -0.022520 7 H 0.037432 -0.025286 0.012947 -0.002044 8 H 0.028865 -0.011847 -0.014282 -0.002652 9 C 0.003155 -0.019884 -0.073845 0.031747 10 H 0.002523 -0.007174 -0.046902 0.011739 11 C -0.008705 0.004252 0.038333 0.000228 12 H -0.000639 0.000285 0.001270 -0.000475 13 H -0.000375 0.000437 -0.000680 0.000484 14 H -0.001238 0.000561 0.013834 0.004537 15 C 0.069420 0.042516 0.015910 -0.003184 16 H 0.002796 0.002891 0.001485 0.000557 17 H -0.002828 -0.001599 0.018485 -0.002746 18 H 0.003650 0.014133 -0.002764 -0.000454 19 O 8.713161 -0.248588 0.006792 -0.000188 20 O -0.248588 8.737050 0.000186 0.000250 21 O 0.006792 0.000186 8.436782 0.199325 22 H -0.000188 0.000250 0.199325 0.717041 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.002787 0.003252 -0.004673 0.002010 -0.005842 0.004171 2 C 0.003252 0.009654 -0.000814 -0.002355 0.002370 -0.000635 3 H -0.004673 -0.000814 0.000041 0.004091 -0.002175 -0.000969 4 H 0.002010 -0.002355 0.004091 -0.004586 0.003721 -0.006408 5 C -0.005842 0.002370 -0.002175 0.003721 -0.092713 0.046219 6 C 0.004171 -0.000635 -0.000969 -0.006408 0.046219 0.040165 7 H -0.000397 -0.001704 0.001413 -0.000347 0.007443 -0.051533 8 H -0.000825 -0.001589 0.002098 0.000372 -0.006471 -0.034632 9 C -0.001733 -0.001504 0.000590 0.001897 -0.008975 -0.009384 10 H -0.000141 -0.000349 0.000014 -0.000014 -0.000179 0.009583 11 C 0.000252 0.000758 -0.000345 -0.000240 -0.000991 0.012871 12 H 0.000034 0.000302 -0.000035 0.000008 -0.000318 0.000865 13 H 0.000014 -0.000025 -0.000006 -0.000034 -0.000277 0.002075 14 H -0.000020 -0.000208 -0.000033 -0.000010 0.000682 0.001171 15 C 0.000275 -0.004790 -0.001078 0.001424 0.022167 0.023807 16 H 0.002081 0.001073 -0.000358 -0.000426 -0.003737 0.006734 17 H -0.002014 -0.001515 0.000942 -0.000427 0.002798 -0.018444 18 H 0.000526 0.001255 -0.000288 0.000224 -0.001619 0.009459 19 O 0.001484 0.006430 0.000730 0.000925 -0.003369 -0.033387 20 O -0.000318 -0.000095 -0.000019 -0.000021 0.036812 0.009639 21 O -0.000058 -0.000563 0.000150 -0.000123 0.001193 -0.003962 22 H -0.000008 -0.000077 -0.000070 0.000029 0.000103 0.000425 7 8 9 10 11 12 1 H -0.000397 -0.000825 -0.001733 -0.000141 0.000252 0.000034 2 C -0.001704 -0.001589 -0.001504 -0.000349 0.000758 0.000302 3 H 0.001413 0.002098 0.000590 0.000014 -0.000345 -0.000035 4 H -0.000347 0.000372 0.001897 -0.000014 -0.000240 0.000008 5 C 0.007443 -0.006471 -0.008975 -0.000179 -0.000991 -0.000318 6 C -0.051533 -0.034632 -0.009384 0.009583 0.012871 0.000865 7 H 0.013321 0.012903 0.021000 -0.000317 -0.006011 0.000175 8 H 0.012903 0.020333 0.012246 0.000350 -0.005289 0.000013 9 C 0.021000 0.012246 0.002926 -0.004286 -0.006460 -0.000605 10 H -0.000317 0.000350 -0.004286 -0.002557 0.000008 -0.000287 11 C -0.006011 -0.005289 -0.006460 0.000008 0.004373 -0.000295 12 H 0.000175 0.000013 -0.000605 -0.000287 -0.000295 0.000471 13 H -0.000509 -0.000268 -0.002186 0.000010 0.000549 -0.000626 14 H -0.002129 -0.002292 -0.001663 0.000506 0.001468 -0.000019 15 C 0.005635 0.000390 -0.010239 -0.002904 0.000361 0.000236 16 H -0.001332 -0.000383 -0.002925 -0.000400 0.000369 0.000067 17 H 0.002886 0.000747 0.009330 0.000376 -0.000964 -0.000180 18 H -0.002394 -0.000815 -0.004640 -0.000589 0.000680 0.000241 19 O 0.008712 0.014056 0.006409 -0.000180 -0.001937 -0.000122 20 O -0.016360 -0.008451 -0.003361 0.000714 0.001790 0.000110 21 O 0.001268 0.001033 0.002327 -0.000490 -0.000729 0.000005 22 H -0.000457 -0.000471 -0.001090 0.001047 0.000223 -0.000050 13 14 15 16 17 18 1 H 0.000014 -0.000020 0.000275 0.002081 -0.002014 0.000526 2 C -0.000025 -0.000208 -0.004790 0.001073 -0.001515 0.001255 3 H -0.000006 -0.000033 -0.001078 -0.000358 0.000942 -0.000288 4 H -0.000034 -0.000010 0.001424 -0.000426 -0.000427 0.000224 5 C -0.000277 0.000682 0.022167 -0.003737 0.002798 -0.001619 6 C 0.002075 0.001171 0.023807 0.006734 -0.018444 0.009459 7 H -0.000509 -0.002129 0.005635 -0.001332 0.002886 -0.002394 8 H -0.000268 -0.002292 0.000390 -0.000383 0.000747 -0.000815 9 C -0.002186 -0.001663 -0.010239 -0.002925 0.009330 -0.004640 10 H 0.000010 0.000506 -0.002904 -0.000400 0.000376 -0.000589 11 C 0.000549 0.001468 0.000361 0.000369 -0.000964 0.000680 12 H -0.000626 -0.000019 0.000236 0.000067 -0.000180 0.000241 13 H 0.000856 0.000444 -0.000053 0.000036 -0.000094 0.000069 14 H 0.000444 0.002225 -0.000180 -0.000004 0.000010 0.000033 15 C -0.000053 -0.000180 -0.015216 -0.003486 0.005329 -0.003728 16 H 0.000036 -0.000004 -0.003486 0.005841 -0.007502 0.002929 17 H -0.000094 0.000010 0.005329 -0.007502 0.011296 -0.004093 18 H 0.000069 0.000033 -0.003728 0.002929 -0.004093 0.003969 19 O -0.000108 -0.000201 -0.010155 0.004497 -0.003092 0.004188 20 O 0.000088 0.000181 -0.007823 -0.006421 0.004091 -0.007980 21 O -0.000083 -0.000395 -0.000083 -0.000269 0.000753 -0.000337 22 H 0.000310 0.000258 0.000226 0.000067 -0.000350 0.000116 19 20 21 22 1 H 0.001484 -0.000318 -0.000058 -0.000008 2 C 0.006430 -0.000095 -0.000563 -0.000077 3 H 0.000730 -0.000019 0.000150 -0.000070 4 H 0.000925 -0.000021 -0.000123 0.000029 5 C -0.003369 0.036812 0.001193 0.000103 6 C -0.033387 0.009639 -0.003962 0.000425 7 H 0.008712 -0.016360 0.001268 -0.000457 8 H 0.014056 -0.008451 0.001033 -0.000471 9 C 0.006409 -0.003361 0.002327 -0.001090 10 H -0.000180 0.000714 -0.000490 0.001047 11 C -0.001937 0.001790 -0.000729 0.000223 12 H -0.000122 0.000110 0.000005 -0.000050 13 H -0.000108 0.000088 -0.000083 0.000310 14 H -0.000201 0.000181 -0.000395 0.000258 15 C -0.010155 -0.007823 -0.000083 0.000226 16 H 0.004497 -0.006421 -0.000269 0.000067 17 H -0.003092 0.004091 0.000753 -0.000350 18 H 0.004188 -0.007980 -0.000337 0.000116 19 O 0.467579 -0.166554 0.000296 -0.000061 20 O -0.166554 0.868669 -0.000140 -0.000020 21 O 0.000296 -0.000140 0.000796 -0.000562 22 H -0.000061 -0.000020 -0.000562 0.000395 Mulliken charges and spin densities: 1 2 1 H 0.235361 0.000855 2 C -1.290726 0.008871 3 H 0.248341 -0.000795 4 H 0.384200 -0.000288 5 C 1.737182 -0.003158 6 C -0.647940 0.007829 7 H 0.303786 -0.008735 8 H 0.316369 0.003055 9 C 0.650940 -0.002327 10 H 0.191125 -0.000084 11 C -1.209485 0.000441 12 H 0.256923 -0.000011 13 H 0.272234 0.000183 14 H 0.259165 -0.000175 15 C -1.300208 0.000115 16 H 0.160495 -0.003547 17 H 0.335882 -0.000117 18 H 0.331138 -0.002796 19 O -0.322471 0.296141 20 O -0.409020 0.704532 21 O -0.562323 0.000027 22 H 0.059034 -0.000016 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.422825 0.008643 5 C 1.737182 -0.003158 6 C -0.027786 0.002149 9 C 0.842065 -0.002411 11 C -0.421163 0.000438 15 C -0.472692 -0.006344 19 O -0.322471 0.296141 20 O -0.409020 0.704532 21 O -0.503289 0.000012 Electronic spatial extent (au): = 1435.1840 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.3765 Y= 1.0244 Z= 1.2171 Tot= 3.7325 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.4859 YY= -57.9650 ZZ= -55.0934 XY= -4.9971 XZ= 0.8040 YZ= 0.8314 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0288 YY= -1.4502 ZZ= 1.4214 XY= -4.9971 XZ= 0.8040 YZ= 0.8314 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 33.2491 YYY= 0.2630 ZZZ= -2.8808 XYY= 4.3587 XXY= 16.8165 XXZ= 11.0183 XZZ= -1.8087 YZZ= -0.6396 YYZ= 1.2199 XYZ= 3.5250 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1081.7578 YYYY= -452.5244 ZZZZ= -249.5449 XXXY= 26.1587 XXXZ= 14.8127 YYYX= 17.1995 YYYZ= 0.7991 ZZZX= 3.8137 ZZZY= 0.5347 XXYY= -264.9056 XXZZ= -228.9331 YYZZ= -118.7865 XXYZ= 8.9134 YYXZ= 5.4220 ZZXY= 7.9018 N-N= 5.021059071422D+02 E-N=-2.084298919959D+03 KE= 4.590012165928D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00008 -0.36087 -0.12877 -0.12037 2 C(13) -0.00090 -1.01078 -0.36067 -0.33716 3 H(1) -0.00011 -0.48764 -0.17400 -0.16266 4 H(1) -0.00052 -2.32463 -0.82948 -0.77541 5 C(13) -0.00886 -9.95481 -3.55212 -3.32057 6 C(13) 0.00189 2.12677 0.75888 0.70941 7 H(1) -0.00040 -1.77107 -0.63196 -0.59076 8 H(1) -0.00018 -0.80553 -0.28743 -0.26870 9 C(13) -0.00094 -1.05575 -0.37672 -0.35216 10 H(1) 0.00001 0.03333 0.01189 0.01112 11 C(13) 0.00054 0.60597 0.21623 0.20213 12 H(1) 0.00001 0.02706 0.00966 0.00903 13 H(1) 0.00009 0.40750 0.14541 0.13593 14 H(1) -0.00001 -0.04041 -0.01442 -0.01348 15 C(13) 0.00244 2.74807 0.98058 0.91666 16 H(1) -0.00025 -1.12710 -0.40218 -0.37596 17 H(1) -0.00044 -1.97155 -0.70350 -0.65764 18 H(1) -0.00008 -0.37753 -0.13471 -0.12593 19 O(17) 0.03988 -24.17688 -8.62691 -8.06454 20 O(17) 0.03886 -23.55490 -8.40497 -7.85707 21 O(17) 0.00009 -0.05631 -0.02009 -0.01878 22 H(1) -0.00002 -0.07570 -0.02701 -0.02525 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.004249 0.008543 -0.004294 2 Atom -0.001737 0.005624 -0.003887 3 Atom -0.002342 0.003806 -0.001463 4 Atom -0.000274 0.002562 -0.002288 5 Atom 0.004127 0.001181 -0.005309 6 Atom 0.011181 0.003513 -0.014694 7 Atom 0.018181 -0.007805 -0.010376 8 Atom 0.006361 -0.004461 -0.001900 9 Atom 0.004105 -0.001757 -0.002348 10 Atom 0.002650 -0.001674 -0.000976 11 Atom 0.002816 -0.001329 -0.001486 12 Atom 0.002273 -0.000970 -0.001303 13 Atom 0.001361 -0.000696 -0.000665 14 Atom 0.001899 -0.001038 -0.000861 15 Atom -0.009335 -0.006338 0.015672 16 Atom -0.005420 0.002670 0.002750 17 Atom -0.000227 0.000196 0.000031 18 Atom -0.002581 -0.003631 0.006212 19 Atom -0.045222 -0.404378 0.449600 20 Atom -0.138241 -0.703985 0.842226 21 Atom 0.001566 0.000021 -0.001586 22 Atom 0.001103 -0.000331 -0.000772 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001606 -0.000179 -0.000915 2 Atom 0.005747 -0.001623 -0.001308 3 Atom 0.004223 -0.002738 -0.005035 4 Atom 0.003200 -0.000376 -0.000258 5 Atom 0.008409 0.002625 0.002506 6 Atom -0.008922 -0.000447 0.000304 7 Atom -0.001491 0.000819 -0.001127 8 Atom 0.001793 -0.005291 -0.000712 9 Atom 0.001599 0.000575 0.000162 10 Atom 0.001017 0.001989 0.000467 11 Atom -0.000383 -0.000136 0.000054 12 Atom -0.000772 0.000245 -0.000086 13 Atom 0.000097 0.000231 0.000030 14 Atom 0.000001 -0.000620 -0.000003 15 Atom 0.005416 0.006552 0.004215 16 Atom 0.000787 0.000685 0.008199 17 Atom 0.003426 0.002868 0.002835 18 Atom 0.003611 0.008514 0.004827 19 Atom -0.550757 -0.955796 0.786960 20 Atom -1.050772 -1.766240 1.389692 21 Atom 0.001755 0.000216 0.000050 22 Atom 0.000926 0.000241 0.000115 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0045 -2.391 -0.853 -0.798 0.8806 -0.0757 0.4678 1 H(1) Bbb -0.0043 -2.308 -0.823 -0.770 -0.4577 0.1197 0.8810 Bcc 0.0088 4.699 1.677 1.567 0.1227 0.9899 -0.0708 Baa -0.0054 -0.723 -0.258 -0.241 0.7717 -0.3387 0.5383 2 C(13) Bbb -0.0037 -0.492 -0.175 -0.164 -0.4148 0.3735 0.8297 Bcc 0.0091 1.215 0.434 0.405 0.4821 0.8636 -0.1478 Baa -0.0047 -2.497 -0.891 -0.833 0.6998 0.0733 0.7106 3 H(1) Bbb -0.0044 -2.343 -0.836 -0.782 -0.5895 0.6210 0.5165 Bcc 0.0091 4.840 1.727 1.615 0.4034 0.7804 -0.4778 Baa -0.0025 -1.339 -0.478 -0.447 0.6496 -0.3762 0.6607 4 H(1) Bbb -0.0022 -1.152 -0.411 -0.384 -0.5294 0.3998 0.7482 Bcc 0.0047 2.492 0.889 0.831 0.5457 0.8358 -0.0605 Baa -0.0062 -0.835 -0.298 -0.278 0.2280 -0.5346 0.8138 5 C(13) Bbb -0.0057 -0.769 -0.274 -0.257 0.6237 -0.5616 -0.5437 Bcc 0.0120 1.604 0.572 0.535 0.7477 0.6315 0.2054 Baa -0.0147 -1.973 -0.704 -0.658 0.0139 -0.0099 0.9999 6 C(13) Bbb -0.0024 -0.317 -0.113 -0.106 0.5501 0.8351 0.0007 Bcc 0.0171 2.290 0.817 0.764 0.8350 -0.5500 -0.0170 Baa -0.0108 -5.764 -2.057 -1.923 -0.0086 0.3482 0.9374 7 H(1) Bbb -0.0075 -3.997 -1.426 -1.333 0.0654 0.9356 -0.3469 Bcc 0.0183 9.760 3.483 3.256 0.9978 -0.0583 0.0308 Baa -0.0048 -2.560 -0.913 -0.854 -0.2963 0.8999 -0.3200 8 H(1) Bbb -0.0044 -2.356 -0.841 -0.786 0.3450 0.4132 0.8427 Bcc 0.0092 4.916 1.754 1.640 0.8906 0.1393 -0.4329 Baa -0.0024 -0.322 -0.115 -0.107 -0.0673 -0.0836 0.9942 9 C(13) Bbb -0.0022 -0.290 -0.104 -0.097 -0.2521 0.9656 0.0641 Bcc 0.0046 0.613 0.219 0.204 0.9654 0.2463 0.0861 Baa -0.0019 -1.019 -0.363 -0.340 -0.0670 0.9421 -0.3284 10 H(1) Bbb -0.0018 -0.987 -0.352 -0.329 -0.4395 0.2677 0.8574 Bcc 0.0038 2.006 0.716 0.669 0.8957 0.2018 0.3962 Baa -0.0015 -0.202 -0.072 -0.067 0.0047 -0.2859 0.9583 11 C(13) Bbb -0.0014 -0.181 -0.065 -0.061 0.0969 0.9539 0.2841 Bcc 0.0029 0.383 0.137 0.128 0.9953 -0.0915 -0.0322 Baa -0.0013 -0.707 -0.252 -0.236 -0.0300 0.1723 0.9846 12 H(1) Bbb -0.0011 -0.608 -0.217 -0.203 0.2287 0.9601 -0.1610 Bcc 0.0025 1.315 0.469 0.439 0.9730 -0.2204 0.0682 Baa -0.0007 -0.382 -0.136 -0.127 0.0319 0.7870 -0.6161 13 H(1) Bbb -0.0007 -0.361 -0.129 -0.120 -0.1175 0.6151 0.7797 Bcc 0.0014 0.742 0.265 0.248 0.9926 0.0475 0.1121 Baa -0.0010 -0.554 -0.198 -0.185 0.0120 0.9982 0.0579 14 H(1) Bbb -0.0010 -0.530 -0.189 -0.177 0.2091 -0.0591 0.9761 Bcc 0.0020 1.084 0.387 0.362 0.9778 0.0004 -0.2095 Baa -0.0137 -1.844 -0.658 -0.615 0.8305 -0.5468 -0.1066 15 C(13) Bbb -0.0047 -0.636 -0.227 -0.212 0.4907 0.8087 -0.3245 Bcc 0.0185 2.480 0.885 0.827 0.2636 0.2171 0.9399 Baa -0.0056 -2.968 -1.059 -0.990 0.6978 -0.5379 0.4730 16 H(1) Bbb -0.0054 -2.888 -1.031 -0.963 0.7135 0.4635 -0.5254 Bcc 0.0110 5.856 2.090 1.953 0.0634 0.7042 0.7072 Baa -0.0035 -1.850 -0.660 -0.617 0.7719 -0.6227 -0.1282 17 H(1) Bbb -0.0026 -1.402 -0.500 -0.468 -0.2677 -0.5012 0.8229 Bcc 0.0061 3.252 1.161 1.085 0.5767 0.6008 0.5536 Baa -0.0079 -4.217 -1.505 -1.407 0.8660 -0.2312 -0.4433 18 H(1) Bbb -0.0056 -2.987 -1.066 -0.996 0.0386 0.9149 -0.4018 Bcc 0.0135 7.204 2.570 2.403 0.4985 0.3308 0.8013 Baa -0.8743 63.266 22.575 21.103 -0.1026 0.8208 -0.5619 19 O(17) Bbb -0.7656 55.400 19.768 18.479 0.8304 0.3817 0.4059 Bcc 1.6400 -118.666 -42.343 -39.583 -0.5477 0.4250 0.7207 Baa -1.5231 110.208 39.325 36.761 0.1782 0.9007 -0.3961 20 O(17) Bbb -1.4806 107.136 38.229 35.737 0.8177 0.0884 0.5689 Bcc 3.0037 -217.344 -77.554 -72.498 -0.5474 0.4253 0.7208 Baa -0.0016 0.116 0.042 0.039 -0.1250 0.1045 0.9866 21 O(17) Bbb -0.0011 0.080 0.029 0.027 -0.5326 0.8319 -0.1556 Bcc 0.0027 -0.197 -0.070 -0.066 0.8371 0.5450 0.0484 Baa -0.0008 -0.428 -0.153 -0.143 -0.1678 0.0895 0.9818 22 H(1) Bbb -0.0008 -0.419 -0.149 -0.140 -0.4193 0.8948 -0.1532 Bcc 0.0016 0.847 0.302 0.283 0.8922 0.4373 0.1126 --------------------------------------------------------------------------------- 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 0.003167748 -0.002336905 -0.000405242 2 6 0.000198167 -0.000931570 0.000460731 3 1 0.000178273 -0.000040004 0.003918454 4 1 -0.002743177 -0.002329120 -0.000353804 5 6 -0.004212177 -0.003457922 -0.001365154 6 6 0.000184794 0.000626975 0.000666542 7 1 0.000663113 0.003327835 -0.000494507 8 1 -0.000446378 0.000200767 0.003476165 9 6 0.000801323 0.004611529 -0.001604507 10 1 0.000008044 0.000068580 -0.003414336 11 6 -0.000542821 0.000238300 0.000331078 12 1 0.000315714 0.004033224 -0.000855980 13 1 -0.003853638 -0.000376988 -0.001605998 14 1 -0.001089800 0.000142140 0.003711504 15 6 0.000343013 0.000035123 -0.001134824 16 1 0.003306919 -0.001580220 -0.001365431 17 1 -0.002070810 -0.002052368 -0.001916227 18 1 0.000296331 0.002852738 -0.002335286 19 8 0.003608977 -0.013719639 0.010825139 20 8 0.004448269 0.019484828 -0.008026865 21 8 0.008668633 -0.005442841 0.005979780 22 1 -0.011230518 -0.003354464 -0.004491232 ------------------------------------------------------------------- Cartesian Forces: Max 0.019484828 RMS 0.004456802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021479278 RMS 0.003392346 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 0.00230 0.00363 0.00364 0.00414 Eigenvalues --- 0.00428 0.01186 0.03135 0.03460 0.04429 Eigenvalues --- 0.04743 0.04860 0.05541 0.05577 0.05577 Eigenvalues --- 0.05639 0.05757 0.05768 0.06273 0.07171 Eigenvalues --- 0.07173 0.08957 0.12659 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16478 0.16530 Eigenvalues --- 0.16991 0.19804 0.22044 0.25000 0.28469 Eigenvalues --- 0.29378 0.29388 0.29740 0.29835 0.31177 Eigenvalues --- 0.33572 0.33895 0.33928 0.34074 0.34111 Eigenvalues --- 0.34125 0.34169 0.34194 0.34219 0.34286 Eigenvalues --- 0.34341 0.34552 0.39830 0.53371 0.62252 RFO step: Lambda=-3.16994881D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03115388 RMS(Int)= 0.00014328 Iteration 2 RMS(Cart)= 0.00020762 RMS(Int)= 0.00001096 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07046 -0.00390 0.00000 -0.01131 -0.01131 2.05915 R2 2.07004 -0.00386 0.00000 -0.01119 -0.01119 2.05885 R3 2.06408 -0.00357 0.00000 -0.01023 -0.01023 2.05385 R4 2.88293 -0.00672 0.00000 -0.02229 -0.02229 2.86064 R5 2.91124 -0.00785 0.00000 -0.02728 -0.02728 2.88396 R6 2.88485 -0.00697 0.00000 -0.02319 -0.02319 2.86166 R7 2.85676 -0.01023 0.00000 -0.03248 -0.03248 2.82428 R8 2.07119 -0.00341 0.00000 -0.00990 -0.00990 2.06128 R9 2.07452 -0.00349 0.00000 -0.01020 -0.01020 2.06431 R10 2.89220 -0.00691 0.00000 -0.02327 -0.02327 2.86894 R11 2.08059 -0.00339 0.00000 -0.00999 -0.00999 2.07060 R12 2.89201 -0.00672 0.00000 -0.02264 -0.02264 2.86938 R13 2.71785 -0.00926 0.00000 -0.02307 -0.02307 2.69477 R14 2.07205 -0.00408 0.00000 -0.01187 -0.01187 2.06018 R15 2.07508 -0.00414 0.00000 -0.01211 -0.01211 2.06297 R16 2.07144 -0.00381 0.00000 -0.01107 -0.01107 2.06037 R17 2.06962 -0.00385 0.00000 -0.01116 -0.01116 2.05846 R18 2.06851 -0.00340 0.00000 -0.00982 -0.00982 2.05868 R19 2.06758 -0.00361 0.00000 -0.01043 -0.01043 2.05716 R20 2.49201 -0.02148 0.00000 -0.03433 -0.03433 2.45768 R21 1.83309 -0.01252 0.00000 -0.02332 -0.02332 1.80977 A1 1.89310 0.00078 0.00000 0.00548 0.00547 1.89857 A2 1.90923 0.00052 0.00000 0.00240 0.00239 1.91162 A3 1.93117 -0.00065 0.00000 -0.00400 -0.00400 1.92717 A4 1.88888 0.00063 0.00000 0.00394 0.00393 1.89281 A5 1.93095 -0.00068 0.00000 -0.00376 -0.00376 1.92719 A6 1.90987 -0.00055 0.00000 -0.00375 -0.00376 1.90610 A7 1.98744 0.00027 0.00000 -0.00090 -0.00095 1.98649 A8 1.96379 0.00010 0.00000 -0.00175 -0.00179 1.96199 A9 1.77572 0.00004 0.00000 0.00534 0.00534 1.78106 A10 1.98966 -0.00079 0.00000 -0.00831 -0.00832 1.98134 A11 1.85146 0.00016 0.00000 0.00334 0.00335 1.85481 A12 1.87488 0.00036 0.00000 0.00496 0.00497 1.87986 A13 1.86963 0.00068 0.00000 0.00032 0.00028 1.86991 A14 1.89952 0.00081 0.00000 0.00366 0.00367 1.90319 A15 2.04034 -0.00282 0.00000 -0.01436 -0.01438 2.02597 A16 1.87606 -0.00022 0.00000 0.00548 0.00546 1.88152 A17 1.87154 0.00070 0.00000 0.00084 0.00080 1.87234 A18 1.90026 0.00099 0.00000 0.00539 0.00540 1.90566 A19 1.90334 -0.00004 0.00000 -0.00166 -0.00166 1.90167 A20 1.94131 -0.00085 0.00000 -0.00576 -0.00576 1.93554 A21 1.88635 0.00045 0.00000 0.00139 0.00138 1.88773 A22 1.89705 0.00040 0.00000 0.00267 0.00266 1.89970 A23 1.89832 0.00001 0.00000 0.00395 0.00394 1.90227 A24 1.93683 0.00003 0.00000 -0.00042 -0.00043 1.93640 A25 1.93649 -0.00061 0.00000 -0.00378 -0.00379 1.93270 A26 1.93402 -0.00060 0.00000 -0.00319 -0.00320 1.93082 A27 1.93084 -0.00071 0.00000 -0.00476 -0.00477 1.92607 A28 1.87628 0.00072 0.00000 0.00525 0.00525 1.88152 A29 1.89586 0.00059 0.00000 0.00272 0.00271 1.89857 A30 1.88863 0.00069 0.00000 0.00434 0.00434 1.89296 A31 1.92176 -0.00055 0.00000 -0.00260 -0.00261 1.91915 A32 1.91572 -0.00086 0.00000 -0.00593 -0.00594 1.90978 A33 1.94219 -0.00075 0.00000 -0.00474 -0.00475 1.93743 A34 1.88730 0.00074 0.00000 0.00476 0.00475 1.89205 A35 1.89292 0.00083 0.00000 0.00629 0.00628 1.89920 A36 1.90292 0.00068 0.00000 0.00268 0.00266 1.90558 A37 1.98618 -0.00400 0.00000 -0.01581 -0.01581 1.97038 A38 1.89819 -0.00162 0.00000 -0.00995 -0.00995 1.88824 D1 3.07411 0.00041 0.00000 0.00356 0.00357 3.07768 D2 -0.91087 -0.00038 0.00000 -0.01100 -0.01101 -0.92188 D3 1.09032 0.00009 0.00000 -0.00303 -0.00304 1.08728 D4 0.97555 0.00031 0.00000 0.00178 0.00179 0.97734 D5 -3.00943 -0.00049 0.00000 -0.01279 -0.01279 -3.02222 D6 -1.00825 -0.00002 0.00000 -0.00482 -0.00482 -1.01306 D7 -1.10411 0.00029 0.00000 0.00159 0.00160 -1.10251 D8 1.19410 -0.00050 0.00000 -0.01298 -0.01298 1.18112 D9 -3.08790 -0.00003 0.00000 -0.00500 -0.00500 -3.09291 D10 -2.74001 -0.00041 0.00000 0.00706 0.00707 -2.73294 D11 -0.71656 0.00010 0.00000 0.01551 0.01552 -0.70104 D12 1.44428 0.00000 0.00000 0.01509 0.01509 1.45937 D13 1.25762 -0.00005 0.00000 0.01858 0.01857 1.27620 D14 -3.00212 0.00046 0.00000 0.02703 0.02703 -2.97509 D15 -0.84127 0.00036 0.00000 0.02661 0.02659 -0.81468 D16 -0.80184 -0.00015 0.00000 0.01496 0.01497 -0.78687 D17 1.22161 0.00037 0.00000 0.02341 0.02342 1.24503 D18 -2.90073 0.00026 0.00000 0.02299 0.02298 -2.87775 D19 1.01011 0.00014 0.00000 0.00592 0.00591 1.01602 D20 -1.06560 0.00010 0.00000 0.00532 0.00531 -1.06029 D21 3.10957 0.00032 0.00000 0.00899 0.00897 3.11855 D22 -2.97598 -0.00013 0.00000 -0.00497 -0.00496 -2.98094 D23 1.23149 -0.00016 0.00000 -0.00557 -0.00555 1.22594 D24 -0.87651 0.00006 0.00000 -0.00190 -0.00189 -0.87840 D25 -0.93000 -0.00015 0.00000 -0.00239 -0.00239 -0.93239 D26 -3.00571 -0.00019 0.00000 -0.00299 -0.00298 -3.00870 D27 1.16946 0.00003 0.00000 0.00069 0.00068 1.17014 D28 -3.10145 0.00008 0.00000 0.00823 0.00823 -3.09322 D29 1.09875 -0.00030 0.00000 0.00551 0.00551 1.10427 D30 -1.03549 0.00035 0.00000 0.01078 0.01079 -1.02471 D31 1.03088 0.00001 0.00000 -0.00185 -0.00184 1.02904 D32 3.12286 -0.00004 0.00000 -0.00319 -0.00318 3.11968 D33 -1.03008 -0.00023 0.00000 -0.00642 -0.00641 -1.03649 D34 -1.06700 0.00044 0.00000 0.00648 0.00648 -1.06052 D35 1.02498 0.00039 0.00000 0.00513 0.00514 1.03012 D36 -3.12796 0.00020 0.00000 0.00191 0.00191 -3.12605 D37 -3.09184 -0.00018 0.00000 -0.00316 -0.00317 -3.09501 D38 -0.99986 -0.00024 0.00000 -0.00451 -0.00452 -1.00437 D39 1.13039 -0.00043 0.00000 -0.00774 -0.00775 1.12264 D40 -1.05976 0.00019 0.00000 0.00160 0.00160 -1.05815 D41 3.14047 0.00007 0.00000 -0.00043 -0.00042 3.14005 D42 1.04572 0.00006 0.00000 -0.00066 -0.00065 1.04506 D43 1.03595 -0.00012 0.00000 -0.00229 -0.00229 1.03366 D44 -1.04701 -0.00024 0.00000 -0.00432 -0.00432 -1.05132 D45 3.14143 -0.00025 0.00000 -0.00455 -0.00455 3.13688 D46 3.12274 0.00017 0.00000 0.00400 0.00400 3.12674 D47 1.03978 0.00005 0.00000 0.00197 0.00197 1.04175 D48 -1.05497 0.00004 0.00000 0.00174 0.00174 -1.05323 D49 -3.06604 0.00032 0.00000 0.00251 0.00252 -3.06352 D50 1.15298 0.00010 0.00000 0.00154 0.00153 1.15451 D51 -0.93305 -0.00042 0.00000 -0.00399 -0.00399 -0.93704 Item Value Threshold Converged? Maximum Force 0.021479 0.000450 NO RMS Force 0.003392 0.000300 NO Maximum Displacement 0.089575 0.001800 NO RMS Displacement 0.031121 0.001200 NO Predicted change in Energy=-1.606349D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.852017 2.188220 -0.511747 2 6 0 -0.944346 1.647851 -0.779106 3 1 0 -0.945802 1.469941 -1.853979 4 1 0 -0.075546 2.252174 -0.531663 5 6 0 -0.869512 0.336374 -0.026792 6 6 0 0.330054 -0.526013 -0.409397 7 1 0 0.077021 -1.557360 -0.160182 8 1 0 0.478796 -0.470423 -1.490183 9 6 0 1.636806 -0.200386 0.291477 10 1 0 1.495966 -0.303791 1.373169 11 6 0 2.739461 -1.145347 -0.152107 12 1 0 2.484014 -2.177213 0.089827 13 1 0 3.677169 -0.906356 0.353214 14 1 0 2.897079 -1.065775 -1.228017 15 6 0 -1.031054 0.518086 1.467887 16 1 0 -1.984454 0.998983 1.683102 17 1 0 -0.231624 1.155584 1.843808 18 1 0 -0.996825 -0.440081 1.983444 19 8 0 -2.079392 -0.381842 -0.530799 20 8 0 -2.253189 -1.539517 0.035781 21 8 0 1.975061 1.152785 -0.005209 22 1 0 2.833117 1.337335 0.378004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089655 0.000000 3 H 1.771649 1.089499 0.000000 4 H 1.777733 1.086852 1.765716 0.000000 5 C 2.151704 1.513785 2.151606 2.134377 0.000000 6 C 3.484103 2.546854 2.774610 2.810300 1.526125 7 H 4.227784 3.420473 3.616582 3.830643 2.121308 8 H 3.668570 2.649159 2.434510 2.939147 2.147177 9 C 4.303776 3.350294 3.750045 3.102379 2.582835 10 H 4.579522 3.794247 4.418466 3.554011 2.822267 11 C 5.685392 4.665353 4.828796 4.428485 3.903318 12 H 6.182238 5.209588 5.370638 5.153355 4.192596 13 H 6.395034 5.400418 5.647154 4.984194 4.728752 14 H 5.801331 4.724598 4.646442 4.508902 4.194779 15 C 2.717035 2.516519 3.456602 2.813940 1.514325 16 H 2.499837 2.750513 3.716388 3.181132 2.146132 17 H 3.039844 2.762241 3.779220 2.621018 2.139427 18 H 3.723613 3.463220 4.286794 3.797730 2.158735 19 O 2.580171 2.338726 2.542623 3.309598 1.494546 20 O 3.789030 3.540681 3.786462 4.409199 2.331833 21 O 3.996903 3.060546 3.471308 2.385540 2.959491 22 H 4.844187 3.962897 4.390850 3.181941 3.856844 6 7 8 9 10 6 C 0.000000 7 H 1.090784 0.000000 8 H 1.092388 1.764018 0.000000 9 C 1.518176 2.116200 2.142013 0.000000 10 H 2.141559 2.436392 3.043219 1.095712 0.000000 11 C 2.501003 2.694143 2.712301 1.518410 2.140318 12 H 2.759570 2.498067 3.070906 2.160155 2.476472 13 H 3.453899 3.694380 3.717222 2.159928 2.482144 14 H 2.747926 3.055267 2.504250 2.155470 3.051214 15 C 2.543021 2.861104 3.465108 3.002935 2.659001 16 H 3.472912 3.765935 4.277440 4.060619 3.729157 17 H 2.867086 3.386931 3.776783 2.781980 2.309944 18 H 2.737459 2.645107 3.774183 3.139461 2.570023 19 O 2.416806 2.483811 2.733603 3.810405 4.051466 20 O 2.810430 2.338504 3.306852 4.121979 4.167948 21 O 2.384907 3.312319 2.660594 1.426012 2.061812 22 H 3.218291 4.032985 3.507270 1.950188 2.339150 11 12 13 14 15 11 C 0.000000 12 H 1.090198 0.000000 13 H 1.091679 1.762972 0.000000 14 H 1.090302 1.772746 1.770381 0.000000 15 C 4.428112 4.638900 5.043699 5.020632 0.000000 16 H 5.502865 5.709112 6.119877 6.047083 1.089289 17 H 4.255033 4.643132 4.663917 4.915214 1.089408 18 H 4.360942 4.326622 4.972050 5.086007 1.088601 19 O 4.893638 4.942996 5.847614 5.071404 2.429738 20 O 5.011709 4.780238 5.972504 5.324178 2.788955 21 O 2.426375 3.370007 2.695496 2.695809 3.407285 22 H 2.540374 3.543581 2.397329 2.891079 4.097663 16 17 18 19 20 16 H 0.000000 17 H 1.767135 0.000000 18 H 1.771023 1.775155 0.000000 19 O 2.610948 3.378858 2.738021 0.000000 20 O 3.038070 3.823513 2.565268 1.300550 0.000000 21 O 4.307182 2.878946 3.914597 4.366911 5.012810 22 H 5.002675 3.402095 4.517201 5.283393 5.853538 21 22 21 O 0.000000 22 H 0.957691 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 -1.856775 2.189543 -0.493765 2 6 0 -0.949493 1.651789 -0.767640 3 1 0 -0.953588 1.482274 -1.843862 4 1 0 -0.080395 2.254652 -0.517695 5 6 0 -0.872032 0.334522 -0.025781 6 6 0 0.327025 -0.524176 -0.418154 7 1 0 0.075188 -1.557580 -0.176356 8 1 0 0.472986 -0.460066 -1.498847 9 6 0 1.635379 -0.203293 0.281920 10 1 0 1.497349 -0.315218 1.363125 11 6 0 2.737416 -1.144141 -0.171829 12 1 0 2.483147 -2.178008 0.062689 13 1 0 3.676277 -0.908574 0.332959 14 1 0 2.892252 -1.056085 -1.247482 15 6 0 -1.029869 0.504469 1.470677 16 1 0 -1.982979 0.983135 1.692061 17 1 0 -0.229831 1.139464 1.849532 18 1 0 -0.993807 -0.457673 1.978648 19 8 0 -2.082800 -0.380420 -0.532305 20 8 0 -2.254525 -1.542580 0.025659 21 8 0 1.972143 1.152342 -0.005051 22 1 0 2.831071 1.334379 0.377410 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4726722 1.0555967 0.9011085 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 507.5097934977 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 = 507.4947973145 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.66D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r06.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002658 -0.001808 -0.000538 Ang= -0.37 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 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) = -462.051115591 A.U. after 16 cycles NFock= 16 Conv=0.43D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 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 0.000003575 0.000141567 -0.000103850 2 6 0.000669214 0.001027794 -0.000112993 3 1 -0.000006140 0.000170327 -0.000060345 4 1 -0.000335476 0.000228634 -0.000196044 5 6 -0.003567518 -0.001000454 -0.002222305 6 6 0.000239379 -0.000624259 0.000260670 7 1 0.000054040 0.000046657 -0.000207338 8 1 0.000330922 -0.000111617 0.000003808 9 6 0.000257417 0.001827372 -0.001645043 10 1 0.000019725 -0.000405134 0.000031044 11 6 0.000694889 -0.000514604 0.000424686 12 1 0.000157412 0.000021470 -0.000060383 13 1 0.000206242 -0.000214315 -0.000134642 14 1 0.000019102 -0.000013236 0.000000922 15 6 -0.000018611 0.000570393 0.001188352 16 1 0.000036173 0.000006089 0.000225136 17 1 -0.000426701 0.000054891 0.000065774 18 1 -0.000029289 0.000213818 0.000204286 19 8 0.001875352 -0.003834611 0.004116630 20 8 -0.001130432 0.003061888 -0.002677709 21 8 0.001166051 -0.001429882 0.001301133 22 1 -0.000215325 0.000777214 -0.000401789 ------------------------------------------------------------------- Cartesian Forces: Max 0.004116630 RMS 0.001164139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004810867 RMS 0.000810962 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= -1.51D-03 DEPred=-1.61D-03 R= 9.39D-01 TightC=F SS= 1.41D+00 RLast= 1.17D-01 DXNew= 5.0454D-01 3.4953D-01 Trust test= 9.39D-01 RLast= 1.17D-01 DXMaxT set to 3.50D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00363 0.00364 0.00414 Eigenvalues --- 0.00427 0.01186 0.03213 0.03510 0.04469 Eigenvalues --- 0.04794 0.04887 0.05586 0.05612 0.05625 Eigenvalues --- 0.05678 0.05804 0.05809 0.06270 0.07090 Eigenvalues --- 0.07128 0.08812 0.12561 0.15950 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16202 0.16413 0.16437 Eigenvalues --- 0.17003 0.19786 0.22234 0.24756 0.28634 Eigenvalues --- 0.29366 0.29570 0.29790 0.30236 0.32767 Eigenvalues --- 0.33622 0.33911 0.33970 0.34087 0.34118 Eigenvalues --- 0.34144 0.34182 0.34210 0.34262 0.34327 Eigenvalues --- 0.34526 0.36612 0.39636 0.52618 0.58186 RFO step: Lambda=-2.66021934D-04 EMin= 2.29983233D-03 Quartic linear search produced a step of -0.05806. Iteration 1 RMS(Cart)= 0.01998967 RMS(Int)= 0.00014384 Iteration 2 RMS(Cart)= 0.00019307 RMS(Int)= 0.00000504 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000504 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05915 0.00004 0.00066 -0.00147 -0.00081 2.05834 R2 2.05885 0.00003 0.00065 -0.00148 -0.00083 2.05803 R3 2.05385 -0.00018 0.00059 -0.00193 -0.00134 2.05251 R4 2.86064 0.00158 0.00129 0.00186 0.00315 2.86379 R5 2.88396 0.00277 0.00158 0.00534 0.00692 2.89088 R6 2.86166 0.00181 0.00135 0.00247 0.00382 2.86548 R7 2.82428 -0.00072 0.00189 -0.00671 -0.00482 2.81946 R8 2.06128 -0.00010 0.00058 -0.00167 -0.00110 2.06019 R9 2.06431 0.00004 0.00059 -0.00133 -0.00073 2.06358 R10 2.86894 0.00177 0.00135 0.00241 0.00376 2.87270 R11 2.07060 0.00007 0.00058 -0.00121 -0.00063 2.06997 R12 2.86938 0.00116 0.00131 0.00056 0.00187 2.87125 R13 2.69477 -0.00058 0.00134 -0.00459 -0.00325 2.69152 R14 2.06018 -0.00007 0.00069 -0.00185 -0.00116 2.05901 R15 2.06297 0.00007 0.00070 -0.00150 -0.00080 2.06217 R16 2.06037 0.00000 0.00064 -0.00154 -0.00090 2.05947 R17 2.05846 0.00002 0.00065 -0.00152 -0.00087 2.05759 R18 2.05868 -0.00026 0.00057 -0.00208 -0.00151 2.05717 R19 2.05716 -0.00009 0.00061 -0.00171 -0.00110 2.05605 R20 2.45768 -0.00374 0.00199 -0.01042 -0.00843 2.44926 R21 1.80977 -0.00020 0.00135 -0.00360 -0.00224 1.80753 A1 1.89857 -0.00018 -0.00032 -0.00071 -0.00103 1.89754 A2 1.91162 -0.00032 -0.00014 -0.00164 -0.00178 1.90985 A3 1.92717 0.00010 0.00023 -0.00028 -0.00004 1.92712 A4 1.89281 -0.00027 -0.00023 -0.00046 -0.00069 1.89212 A5 1.92719 0.00015 0.00022 0.00036 0.00057 1.92777 A6 1.90610 0.00051 0.00022 0.00269 0.00291 1.90901 A7 1.98649 -0.00032 0.00005 -0.00297 -0.00291 1.98359 A8 1.96199 -0.00051 0.00010 -0.00507 -0.00497 1.95703 A9 1.78106 0.00026 -0.00031 0.00157 0.00127 1.78233 A10 1.98134 0.00072 0.00048 0.00304 0.00351 1.98485 A11 1.85481 -0.00001 -0.00019 0.00313 0.00293 1.85774 A12 1.87986 -0.00016 -0.00029 0.00100 0.00070 1.88055 A13 1.86991 -0.00064 -0.00002 -0.00120 -0.00122 1.86869 A14 1.90319 -0.00055 -0.00021 -0.00060 -0.00080 1.90239 A15 2.02597 0.00245 0.00083 0.00962 0.01045 2.03641 A16 1.88152 0.00029 -0.00032 -0.00229 -0.00262 1.87890 A17 1.87234 -0.00065 -0.00005 -0.00189 -0.00195 1.87039 A18 1.90566 -0.00099 -0.00031 -0.00434 -0.00466 1.90100 A19 1.90167 -0.00031 0.00010 -0.00396 -0.00387 1.89780 A20 1.93554 0.00011 0.00033 0.00091 0.00123 1.93677 A21 1.88773 0.00072 -0.00008 0.00742 0.00733 1.89506 A22 1.89970 -0.00012 -0.00015 -0.00463 -0.00479 1.89491 A23 1.90227 -0.00001 -0.00023 0.00022 -0.00001 1.90226 A24 1.93640 -0.00040 0.00002 0.00001 0.00002 1.93641 A25 1.93270 0.00015 0.00022 0.00032 0.00054 1.93324 A26 1.93082 0.00044 0.00019 0.00232 0.00251 1.93333 A27 1.92607 -0.00009 0.00028 -0.00142 -0.00115 1.92492 A28 1.88152 -0.00025 -0.00030 -0.00029 -0.00060 1.88093 A29 1.89857 -0.00008 -0.00016 -0.00050 -0.00065 1.89792 A30 1.89296 -0.00018 -0.00025 -0.00046 -0.00071 1.89225 A31 1.91915 0.00018 0.00015 0.00030 0.00045 1.91960 A32 1.90978 0.00020 0.00035 0.00025 0.00060 1.91038 A33 1.93743 0.00035 0.00028 0.00183 0.00211 1.93954 A34 1.89205 -0.00030 -0.00028 -0.00202 -0.00230 1.88975 A35 1.89920 -0.00026 -0.00036 -0.00052 -0.00089 1.89831 A36 1.90558 -0.00018 -0.00015 0.00007 -0.00009 1.90549 A37 1.97038 0.00481 0.00092 0.01588 0.01680 1.98717 A38 1.88824 0.00159 0.00058 0.00790 0.00848 1.89671 D1 3.07768 -0.00013 -0.00021 -0.00508 -0.00530 3.07238 D2 -0.92188 0.00012 0.00064 -0.00825 -0.00760 -0.92948 D3 1.08728 -0.00013 0.00018 -0.00839 -0.00822 1.07906 D4 0.97734 -0.00006 -0.00010 -0.00425 -0.00436 0.97298 D5 -3.02222 0.00019 0.00074 -0.00742 -0.00667 -3.02889 D6 -1.01306 -0.00007 0.00028 -0.00756 -0.00728 -1.02034 D7 -1.10251 -0.00014 -0.00009 -0.00557 -0.00567 -1.10818 D8 1.18112 0.00011 0.00075 -0.00873 -0.00797 1.17315 D9 -3.09291 -0.00015 0.00029 -0.00888 -0.00859 -3.10150 D10 -2.73294 0.00005 -0.00041 0.02159 0.02118 -2.71176 D11 -0.70104 -0.00024 -0.00090 0.01794 0.01703 -0.68400 D12 1.45937 -0.00020 -0.00088 0.01879 0.01791 1.47728 D13 1.27620 0.00041 -0.00108 0.02885 0.02778 1.30397 D14 -2.97509 0.00012 -0.00157 0.02520 0.02363 -2.95146 D15 -0.81468 0.00016 -0.00154 0.02605 0.02451 -0.79017 D16 -0.78687 0.00020 -0.00087 0.02387 0.02300 -0.76387 D17 1.24503 -0.00009 -0.00136 0.02022 0.01885 1.26388 D18 -2.87775 -0.00005 -0.00133 0.02107 0.01973 -2.85802 D19 1.01602 0.00009 -0.00034 0.01394 0.01360 1.02961 D20 -1.06029 0.00023 -0.00031 0.01608 0.01578 -1.04452 D21 3.11855 0.00010 -0.00052 0.01466 0.01415 3.13269 D22 -2.98094 -0.00018 0.00029 0.00776 0.00804 -2.97289 D23 1.22594 -0.00005 0.00032 0.00990 0.01022 1.23616 D24 -0.87840 -0.00017 0.00011 0.00849 0.00859 -0.86981 D25 -0.93239 0.00012 0.00014 0.01406 0.01420 -0.91819 D26 -3.00870 0.00026 0.00017 0.01621 0.01638 -2.99232 D27 1.17014 0.00014 -0.00004 0.01479 0.01475 1.18489 D28 -3.09322 0.00012 -0.00048 0.01530 0.01483 -3.07839 D29 1.10427 0.00036 -0.00032 0.01662 0.01630 1.12056 D30 -1.02471 -0.00040 -0.00063 0.01074 0.01012 -1.01459 D31 1.02904 0.00019 0.00011 0.00908 0.00918 1.03823 D32 3.11968 -0.00009 0.00018 0.00139 0.00158 3.12126 D33 -1.03649 -0.00004 0.00037 0.00682 0.00720 -1.02928 D34 -1.06052 -0.00007 -0.00038 0.00589 0.00551 -1.05501 D35 1.03012 -0.00035 -0.00030 -0.00180 -0.00209 1.02802 D36 -3.12605 -0.00030 -0.00011 0.00363 0.00353 -3.12252 D37 -3.09501 0.00046 0.00018 0.01188 0.01206 -3.08296 D38 -1.00437 0.00019 0.00026 0.00420 0.00445 -0.99992 D39 1.12264 0.00024 0.00045 0.00963 0.01008 1.13272 D40 -1.05815 0.00040 -0.00009 0.00514 0.00505 -1.05310 D41 3.14005 0.00034 0.00002 0.00379 0.00382 -3.13932 D42 1.04506 0.00034 0.00004 0.00379 0.00383 1.04889 D43 1.03366 0.00002 0.00013 -0.00214 -0.00200 1.03166 D44 -1.05132 -0.00004 0.00025 -0.00348 -0.00324 -1.05456 D45 3.13688 -0.00004 0.00026 -0.00349 -0.00322 3.13365 D46 3.12674 -0.00032 -0.00023 -0.00482 -0.00504 3.12169 D47 1.04175 -0.00038 -0.00011 -0.00616 -0.00628 1.03547 D48 -1.05323 -0.00038 -0.00010 -0.00617 -0.00626 -1.05950 D49 -3.06352 -0.00010 -0.00015 -0.00151 -0.00165 -3.06518 D50 1.15451 -0.00014 -0.00009 -0.00110 -0.00119 1.15332 D51 -0.93704 0.00026 0.00023 0.00448 0.00471 -0.93232 Item Value Threshold Converged? Maximum Force 0.004811 0.000450 NO RMS Force 0.000811 0.000300 NO Maximum Displacement 0.071417 0.001800 NO RMS Displacement 0.020003 0.001200 NO Predicted change in Energy=-1.375171D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.870960 2.177072 -0.526170 2 6 0 -0.958058 1.643654 -0.787873 3 1 0 -0.955725 1.460588 -1.861434 4 1 0 -0.097245 2.259063 -0.542963 5 6 0 -0.873664 0.335527 -0.027425 6 6 0 0.334850 -0.520423 -0.410952 7 1 0 0.081737 -1.554642 -0.176709 8 1 0 0.489784 -0.453621 -1.489839 9 6 0 1.644234 -0.207984 0.295306 10 1 0 1.501134 -0.334510 1.373901 11 6 0 2.746020 -1.149772 -0.160411 12 1 0 2.486622 -2.184306 0.062397 13 1 0 3.683721 -0.924180 0.350139 14 1 0 2.906390 -1.052381 -1.233962 15 6 0 -1.031724 0.532750 1.467709 16 1 0 -1.992164 0.998725 1.682121 17 1 0 -0.244365 1.190366 1.831954 18 1 0 -0.977511 -0.416628 1.996409 19 8 0 -2.079631 -0.391671 -0.520246 20 8 0 -2.271179 -1.538123 0.053171 21 8 0 1.990906 1.147681 0.029612 22 1 0 2.847612 1.326045 0.415796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089226 0.000000 3 H 1.770293 1.089060 0.000000 4 H 1.775688 1.086144 1.764346 0.000000 5 C 2.152820 1.515454 2.153157 2.137428 0.000000 6 C 3.486453 2.548904 2.773785 2.815968 1.529787 7 H 4.226208 3.418156 3.606415 3.835430 2.123161 8 H 3.663648 2.643400 2.427297 2.932547 2.149511 9 C 4.326651 3.372501 3.767684 3.133970 2.596029 10 H 4.614036 3.825444 4.441387 3.599417 2.837662 11 C 5.702471 4.681573 4.838427 4.455408 3.914832 12 H 6.193266 5.219392 5.369928 5.175554 4.201088 13 H 6.421851 5.425399 5.665918 5.022587 4.743329 14 H 5.809769 4.733028 4.650232 4.523822 4.203668 15 C 2.717290 2.515390 3.456856 2.810020 1.516347 16 H 2.505941 2.754302 3.720794 3.182792 2.147888 17 H 3.029876 2.752875 3.770964 2.608446 2.141041 18 H 3.726786 3.463722 4.290381 3.792440 2.161580 19 O 2.577211 2.339251 2.548100 3.310100 1.491994 20 O 3.781333 3.543352 3.793204 4.415879 2.338827 21 O 4.035164 3.100106 3.515195 2.433801 2.978020 22 H 4.886356 4.004101 4.435003 3.234490 3.876269 6 7 8 9 10 6 C 0.000000 7 H 1.090204 0.000000 8 H 1.092000 1.761550 0.000000 9 C 1.520166 2.116054 2.140055 0.000000 10 H 2.140206 2.430597 3.039411 1.095379 0.000000 11 C 2.504514 2.694919 2.709724 1.519399 2.137407 12 H 2.760921 2.497423 3.064648 2.160951 2.472443 13 H 3.457921 3.694502 3.715936 2.162279 2.481832 14 H 2.751934 3.057567 2.502792 2.155158 3.048120 15 C 2.550700 2.881165 3.469151 3.013962 2.678863 16 H 3.479046 3.778359 4.281437 4.074653 3.751752 17 H 2.879742 3.417036 3.778356 2.807753 2.362588 18 H 2.743803 2.671989 3.782625 3.132225 2.556939 19 O 2.420380 2.478312 2.746970 3.816548 4.051288 20 O 2.835933 2.364177 3.343643 4.142266 4.174130 21 O 2.391483 3.315123 2.669507 1.424290 2.060068 22 H 3.225977 4.037262 3.515396 1.953428 2.342736 11 12 13 14 15 11 C 0.000000 12 H 1.089583 0.000000 13 H 1.091254 1.761748 0.000000 14 H 1.089824 1.771442 1.769196 0.000000 15 C 4.444435 4.662194 5.060339 5.031939 0.000000 16 H 5.519180 5.728413 6.139007 6.058581 1.088830 17 H 4.288142 4.688073 4.700738 4.935282 1.088607 18 H 4.365095 4.343421 4.969396 5.091578 1.088017 19 O 4.898072 4.940008 5.852979 5.079994 2.429944 20 O 5.036737 4.801490 5.993827 5.357227 2.797442 21 O 2.425819 3.368820 2.694619 2.697222 3.403315 22 H 2.544013 3.546514 2.401437 2.895179 4.096961 16 17 18 19 20 16 H 0.000000 17 H 1.764647 0.000000 18 H 1.769610 1.773972 0.000000 19 O 2.606006 3.376964 2.747516 0.000000 20 O 3.027693 3.836234 2.589885 1.296090 0.000000 21 O 4.314837 2.871705 3.889325 4.386481 5.037804 22 H 5.013397 3.403562 4.490748 5.301363 5.876817 21 22 21 O 0.000000 22 H 0.956503 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 -1.879596 2.172879 -0.526754 2 6 0 -0.966338 1.641780 -0.791909 3 1 0 -0.967021 1.459799 -1.865657 4 1 0 -0.106133 2.258878 -0.549123 5 6 0 -0.876577 0.333082 -0.033060 6 6 0 0.332627 -0.519760 -0.421308 7 1 0 0.082587 -1.554781 -0.187306 8 1 0 0.483965 -0.451524 -1.500615 9 6 0 1.643554 -0.205086 0.281086 10 1 0 1.504182 -0.333018 1.360003 11 6 0 2.745992 -1.143933 -0.179098 12 1 0 2.489632 -2.179272 0.043489 13 1 0 3.684810 -0.916746 0.328686 14 1 0 2.902715 -1.045101 -1.253056 15 6 0 -1.030305 0.528445 1.462771 16 1 0 -1.991101 0.992041 1.680717 17 1 0 -0.243267 1.187464 1.825167 18 1 0 -0.972272 -0.421340 1.990333 19 8 0 -2.082474 -0.396331 -0.522767 20 8 0 -2.269614 -1.543788 0.050097 21 8 0 1.986328 1.151623 0.015661 22 1 0 2.843860 1.331525 0.399290 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4699672 1.0468728 0.8950530 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 506.6486708010 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 = 506.6336855747 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.67D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r06.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003813 -0.000373 -0.000448 Ang= 0.44 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.051214617 A.U. after 15 cycles NFock= 15 Conv=0.70D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 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 -0.000218143 0.000256035 0.000056893 2 6 0.000209742 -0.000158155 -0.000196150 3 1 -0.000057486 0.000041833 -0.000360633 4 1 0.000457118 0.000218590 0.000187698 5 6 -0.001186203 -0.000667346 -0.000235079 6 6 0.000133500 0.000168037 -0.000066459 7 1 0.000034987 -0.000420986 0.000154112 8 1 -0.000053833 -0.000040089 -0.000396430 9 6 0.000219226 0.001003733 0.000260885 10 1 -0.000225747 -0.000088097 0.000554593 11 6 -0.000080780 -0.000298979 -0.000149424 12 1 -0.000009389 -0.000350130 0.000033519 13 1 0.000204560 0.000096367 0.000136666 14 1 0.000148547 -0.000028057 -0.000396765 15 6 0.000294710 -0.000051237 0.000265547 16 1 -0.000344242 0.000050933 0.000027600 17 1 0.000359735 0.000074686 0.000056026 18 1 -0.000085302 -0.000216221 0.000299303 19 8 0.000346167 0.000418543 0.000009106 20 8 0.000580702 0.000240945 -0.000030861 21 8 -0.001422515 -0.000468873 -0.000513426 22 1 0.000694647 0.000218467 0.000303280 ------------------------------------------------------------------- Cartesian Forces: Max 0.001422515 RMS 0.000376168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001253038 RMS 0.000317991 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= -9.90D-05 DEPred=-1.38D-04 R= 7.20D-01 TightC=F SS= 1.41D+00 RLast= 9.17D-02 DXNew= 5.8784D-01 2.7514D-01 Trust test= 7.20D-01 RLast= 9.17D-02 DXMaxT set to 3.50D-01 ITU= 1 1 0 Eigenvalues --- 0.00227 0.00270 0.00360 0.00364 0.00421 Eigenvalues --- 0.00435 0.01186 0.03147 0.03364 0.04505 Eigenvalues --- 0.04794 0.04912 0.05584 0.05604 0.05606 Eigenvalues --- 0.05678 0.05785 0.05802 0.06264 0.07110 Eigenvalues --- 0.07269 0.08900 0.12641 0.15566 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16036 0.16076 0.16402 0.16758 Eigenvalues --- 0.17115 0.19868 0.22774 0.25526 0.28068 Eigenvalues --- 0.29275 0.29503 0.29798 0.30056 0.33592 Eigenvalues --- 0.33890 0.33956 0.34081 0.34115 0.34138 Eigenvalues --- 0.34181 0.34209 0.34253 0.34324 0.34467 Eigenvalues --- 0.35532 0.37004 0.40034 0.53036 0.55710 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.27489257D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.78294 0.21706 Iteration 1 RMS(Cart)= 0.02265133 RMS(Int)= 0.00030770 Iteration 2 RMS(Cart)= 0.00033086 RMS(Int)= 0.00000185 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000185 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05834 0.00032 0.00018 0.00015 0.00032 2.05866 R2 2.05803 0.00035 0.00018 0.00020 0.00038 2.05840 R3 2.05251 0.00053 0.00029 0.00036 0.00065 2.05317 R4 2.86379 0.00045 -0.00068 0.00232 0.00164 2.86543 R5 2.89088 -0.00014 -0.00150 0.00253 0.00103 2.89191 R6 2.86548 0.00060 -0.00083 0.00302 0.00219 2.86767 R7 2.81946 -0.00106 0.00105 -0.00548 -0.00443 2.81503 R8 2.06019 0.00042 0.00024 0.00026 0.00050 2.06069 R9 2.06358 0.00038 0.00016 0.00034 0.00050 2.06408 R10 2.87270 -0.00029 -0.00082 0.00070 -0.00011 2.87259 R11 2.06997 0.00059 0.00014 0.00087 0.00101 2.07097 R12 2.87125 0.00066 -0.00041 0.00228 0.00187 2.87312 R13 2.69152 -0.00038 0.00071 -0.00268 -0.00197 2.68954 R14 2.05901 0.00034 0.00025 0.00002 0.00027 2.05928 R15 2.06217 0.00026 0.00017 0.00000 0.00018 2.06235 R16 2.05947 0.00041 0.00020 0.00031 0.00050 2.05997 R17 2.05759 0.00033 0.00019 0.00014 0.00033 2.05792 R18 2.05717 0.00032 0.00033 -0.00017 0.00016 2.05733 R19 2.05605 0.00033 0.00024 0.00003 0.00027 2.05633 R20 2.44926 -0.00031 0.00183 -0.00503 -0.00320 2.44605 R21 1.80753 0.00079 0.00049 -0.00034 0.00015 1.80768 A1 1.89754 -0.00011 0.00022 -0.00058 -0.00035 1.89719 A2 1.90985 0.00000 0.00039 -0.00117 -0.00078 1.90906 A3 1.92712 0.00014 0.00001 0.00064 0.00065 1.92777 A4 1.89212 0.00002 0.00015 -0.00023 -0.00008 1.89204 A5 1.92777 0.00017 -0.00012 0.00121 0.00108 1.92885 A6 1.90901 -0.00022 -0.00063 0.00008 -0.00055 1.90846 A7 1.98359 -0.00021 0.00063 -0.00363 -0.00300 1.98058 A8 1.95703 0.00017 0.00108 -0.00193 -0.00086 1.95617 A9 1.78233 0.00015 -0.00027 0.00312 0.00285 1.78518 A10 1.98485 -0.00013 -0.00076 -0.00030 -0.00106 1.98378 A11 1.85774 -0.00003 -0.00064 0.00139 0.00076 1.85850 A12 1.88055 0.00009 -0.00015 0.00239 0.00224 1.88279 A13 1.86869 0.00047 0.00026 0.00202 0.00229 1.87098 A14 1.90239 0.00031 0.00017 -0.00046 -0.00029 1.90210 A15 2.03641 -0.00125 -0.00227 0.00009 -0.00218 2.03424 A16 1.87890 -0.00019 0.00057 -0.00048 0.00009 1.87900 A17 1.87039 0.00033 0.00042 0.00077 0.00120 1.87158 A18 1.90100 0.00039 0.00101 -0.00189 -0.00088 1.90012 A19 1.89780 0.00010 0.00084 -0.00186 -0.00102 1.89678 A20 1.93677 0.00008 -0.00027 0.00019 -0.00007 1.93670 A21 1.89506 -0.00073 -0.00159 -0.00093 -0.00252 1.89254 A22 1.89491 -0.00006 0.00104 -0.00063 0.00040 1.89532 A23 1.90226 0.00010 0.00000 0.00123 0.00123 1.90349 A24 1.93641 0.00051 0.00000 0.00196 0.00196 1.93837 A25 1.93324 0.00011 -0.00012 0.00083 0.00071 1.93394 A26 1.93333 -0.00012 -0.00054 0.00045 -0.00010 1.93323 A27 1.92492 0.00015 0.00025 0.00016 0.00041 1.92533 A28 1.88093 -0.00001 0.00013 -0.00039 -0.00026 1.88067 A29 1.89792 -0.00010 0.00014 -0.00050 -0.00036 1.89756 A30 1.89225 -0.00004 0.00015 -0.00060 -0.00045 1.89181 A31 1.91960 -0.00008 -0.00010 -0.00021 -0.00030 1.91930 A32 1.91038 -0.00014 -0.00013 -0.00036 -0.00049 1.90989 A33 1.93954 0.00025 -0.00046 0.00204 0.00159 1.94113 A34 1.88975 0.00014 0.00050 -0.00011 0.00039 1.89014 A35 1.89831 -0.00011 0.00019 -0.00107 -0.00087 1.89744 A36 1.90549 -0.00006 0.00002 -0.00035 -0.00033 1.90516 A37 1.98717 -0.00120 -0.00365 0.00421 0.00056 1.98773 A38 1.89671 0.00013 -0.00184 0.00457 0.00273 1.89945 D1 3.07238 0.00013 0.00115 0.00376 0.00491 3.07729 D2 -0.92948 -0.00009 0.00165 -0.00177 -0.00012 -0.92960 D3 1.07906 0.00016 0.00178 0.00189 0.00368 1.08274 D4 0.97298 0.00006 0.00095 0.00328 0.00422 0.97720 D5 -3.02889 -0.00016 0.00145 -0.00225 -0.00081 -3.02969 D6 -1.02034 0.00010 0.00158 0.00141 0.00299 -1.01735 D7 -1.10818 0.00007 0.00123 0.00277 0.00400 -1.10418 D8 1.17315 -0.00015 0.00173 -0.00276 -0.00103 1.17211 D9 -3.10150 0.00011 0.00186 0.00090 0.00277 -3.09873 D10 -2.71176 -0.00022 -0.00460 -0.02641 -0.03101 -2.74276 D11 -0.68400 -0.00003 -0.00370 -0.02613 -0.02982 -0.71383 D12 1.47728 -0.00019 -0.00389 -0.02899 -0.03288 1.44441 D13 1.30397 -0.00014 -0.00603 -0.01994 -0.02598 1.27800 D14 -2.95146 0.00004 -0.00513 -0.01966 -0.02479 -2.97625 D15 -0.79017 -0.00012 -0.00532 -0.02253 -0.02785 -0.81802 D16 -0.76387 -0.00016 -0.00499 -0.02364 -0.02863 -0.79250 D17 1.26388 0.00003 -0.00409 -0.02335 -0.02744 1.23643 D18 -2.85802 -0.00013 -0.00428 -0.02622 -0.03050 -2.88852 D19 1.02961 0.00019 -0.00295 0.00445 0.00149 1.03111 D20 -1.04452 0.00014 -0.00342 0.00493 0.00151 -1.04301 D21 3.13269 0.00015 -0.00307 0.00430 0.00123 3.13392 D22 -2.97289 -0.00008 -0.00175 -0.00279 -0.00453 -2.97743 D23 1.23616 -0.00012 -0.00222 -0.00230 -0.00452 1.23164 D24 -0.86981 -0.00011 -0.00186 -0.00293 -0.00480 -0.87461 D25 -0.91819 -0.00013 -0.00308 0.00035 -0.00273 -0.92092 D26 -2.99232 -0.00017 -0.00356 0.00084 -0.00272 -2.99504 D27 1.18489 -0.00016 -0.00320 0.00021 -0.00299 1.18190 D28 -3.07839 -0.00034 -0.00322 -0.05297 -0.05619 -3.13458 D29 1.12056 -0.00016 -0.00354 -0.05091 -0.05445 1.06612 D30 -1.01459 -0.00004 -0.00220 -0.05266 -0.05485 -1.06945 D31 1.03823 0.00001 -0.00199 0.00951 0.00751 1.04574 D32 3.12126 0.00005 -0.00034 0.00767 0.00732 3.12858 D33 -1.02928 0.00025 -0.00156 0.00961 0.00805 -1.02124 D34 -1.05501 -0.00004 -0.00120 0.00625 0.00506 -1.04995 D35 1.02802 0.00000 0.00045 0.00442 0.00487 1.03289 D36 -3.12252 0.00020 -0.00077 0.00636 0.00559 -3.11693 D37 -3.08296 -0.00019 -0.00262 0.00738 0.00476 -3.07819 D38 -0.99992 -0.00015 -0.00097 0.00554 0.00457 -0.99535 D39 1.13272 0.00005 -0.00219 0.00748 0.00530 1.13802 D40 -1.05310 -0.00024 -0.00110 0.00068 -0.00042 -1.05352 D41 -3.13932 -0.00022 -0.00083 0.00033 -0.00049 -3.13982 D42 1.04889 -0.00019 -0.00083 0.00070 -0.00013 1.04876 D43 1.03166 -0.00011 0.00043 -0.00190 -0.00146 1.03020 D44 -1.05456 -0.00009 0.00070 -0.00224 -0.00154 -1.05610 D45 3.13365 -0.00006 0.00070 -0.00188 -0.00118 3.13248 D46 3.12169 0.00029 0.00109 0.00040 0.00150 3.12319 D47 1.03547 0.00031 0.00136 0.00006 0.00142 1.03689 D48 -1.05950 0.00033 0.00136 0.00042 0.00178 -1.05772 D49 -3.06518 -0.00007 0.00036 -0.00113 -0.00077 -3.06595 D50 1.15332 0.00017 0.00026 0.00094 0.00120 1.15452 D51 -0.93232 -0.00013 -0.00102 -0.00026 -0.00128 -0.93360 Item Value Threshold Converged? Maximum Force 0.001253 0.000450 NO RMS Force 0.000318 0.000300 NO Maximum Displacement 0.109337 0.001800 NO RMS Displacement 0.022706 0.001200 NO Predicted change in Energy=-4.431019D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.847613 2.190725 -0.519252 2 6 0 -0.940098 1.645944 -0.776965 3 1 0 -0.932726 1.468203 -1.851600 4 1 0 -0.072967 2.249344 -0.523091 5 6 0 -0.877375 0.333138 -0.020771 6 6 0 0.327893 -0.530978 -0.398333 7 1 0 0.078325 -1.561464 -0.143509 8 1 0 0.474482 -0.483259 -1.479665 9 6 0 1.642275 -0.202275 0.290927 10 1 0 1.508858 -0.314528 1.372880 11 6 0 2.744937 -1.145957 -0.162051 12 1 0 2.493452 -2.178720 0.078067 13 1 0 3.686475 -0.908282 0.336000 14 1 0 2.894951 -1.063592 -1.238623 15 6 0 -1.042359 0.528028 1.475099 16 1 0 -1.998838 1.004591 1.684777 17 1 0 -0.249403 1.175503 1.845569 18 1 0 -1.002865 -0.422763 2.002860 19 8 0 -2.083780 -0.380801 -0.524689 20 8 0 -2.254027 -1.553862 -0.004688 21 8 0 1.976127 1.150682 0.001654 22 1 0 2.835059 1.343551 0.375935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089397 0.000000 3 H 1.770370 1.089260 0.000000 4 H 1.775618 1.086489 1.764739 0.000000 5 C 2.154176 1.516319 2.154848 2.138046 0.000000 6 C 3.486419 2.547578 2.774503 2.811839 1.530333 7 H 4.234306 3.424313 3.621972 3.832653 2.125546 8 H 3.669429 2.651100 2.434496 2.946498 2.149975 9 C 4.308383 3.350367 3.743200 3.100824 2.594698 10 H 4.595907 3.802982 4.420038 3.559538 2.838282 11 C 5.687931 4.663937 4.818050 4.427075 3.915204 12 H 6.188190 5.210413 5.363055 5.153217 4.204959 13 H 6.400112 5.400735 5.636514 4.984179 4.743115 14 H 5.796550 4.718296 4.629993 4.505115 4.202911 15 C 2.718534 2.516343 3.458738 2.809877 1.517507 16 H 2.507494 2.755438 3.722566 3.183249 2.148819 17 H 3.029411 2.752464 3.771162 2.606687 2.141764 18 H 3.728937 3.465677 4.293895 3.792794 2.163843 19 O 2.582354 2.340801 2.550379 3.310745 1.489649 20 O 3.801563 3.544232 3.780185 4.414764 2.335851 21 O 3.996751 3.058742 3.463639 2.383527 2.968393 22 H 4.842157 3.958842 4.378773 3.175740 3.867877 6 7 8 9 10 6 C 0.000000 7 H 1.090468 0.000000 8 H 1.092265 1.762038 0.000000 9 C 1.520107 2.117090 2.139553 0.000000 10 H 2.139796 2.429138 3.038983 1.095912 0.000000 11 C 2.505221 2.698853 2.707442 1.520390 2.138966 12 H 2.762546 2.502586 3.062247 2.162440 2.474102 13 H 3.458566 3.698016 3.714052 2.163153 2.483884 14 H 2.753099 3.062765 2.500711 2.156522 3.049967 15 C 2.551241 2.870854 3.471907 3.023718 2.688691 16 H 3.480085 3.773841 4.283071 4.081305 3.760490 17 H 2.877576 3.399239 3.785853 2.809561 2.352681 18 H 2.747427 2.659420 3.783410 3.158496 2.591784 19 O 2.419645 2.492782 2.732614 3.818453 4.063522 20 O 2.804917 2.336492 3.281236 4.134652 4.194395 21 O 2.388440 3.313376 2.668147 1.423245 2.060447 22 H 3.224784 4.038380 3.514656 1.954364 2.345620 11 12 13 14 15 11 C 0.000000 12 H 1.089725 0.000000 13 H 1.091347 1.761773 0.000000 14 H 1.090090 1.771548 1.769201 0.000000 15 C 4.452650 4.666920 5.071726 5.039836 0.000000 16 H 5.526213 5.735474 6.148257 6.064060 1.089004 17 H 4.287865 4.679543 4.702350 4.940926 1.088693 18 H 4.388151 4.360326 5.000406 5.109877 1.088161 19 O 4.902395 4.954481 5.857889 5.075792 2.430983 20 O 5.018046 4.789139 5.985182 5.317418 2.827043 21 O 2.427430 3.370219 2.697482 2.699173 3.416138 22 H 2.548568 3.551311 2.407749 2.899090 4.111887 16 17 18 19 20 16 H 0.000000 17 H 1.765103 0.000000 18 H 1.769316 1.773950 0.000000 19 O 2.609266 3.377151 2.749299 0.000000 20 O 3.076539 3.858938 2.622030 1.294395 0.000000 21 O 4.319097 2.890263 3.918539 4.370963 5.020837 22 H 5.019415 3.420814 4.527296 5.289564 5.868447 21 22 21 O 0.000000 22 H 0.956582 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 -1.851323 2.184598 -0.539187 2 6 0 -0.944649 1.637106 -0.794103 3 1 0 -0.941136 1.447410 -1.866712 4 1 0 -0.076712 2.243414 -0.550106 5 6 0 -0.878956 0.332810 -0.023570 6 6 0 0.325091 -0.535291 -0.395850 7 1 0 0.076631 -1.562910 -0.128666 8 1 0 0.467756 -0.499596 -1.478170 9 6 0 1.641902 -0.198752 0.284941 10 1 0 1.512423 -0.298968 1.368554 11 6 0 2.743084 -1.147268 -0.161491 12 1 0 2.492654 -2.177327 0.091020 13 1 0 3.686377 -0.903932 0.330469 14 1 0 2.889185 -1.076875 -1.239451 15 6 0 -1.038558 0.544322 1.470624 16 1 0 -1.994356 1.023059 1.678446 17 1 0 -0.244381 1.195991 1.830988 18 1 0 -0.996984 -0.400527 2.008793 19 8 0 -2.087050 -0.386862 -0.515135 20 8 0 -2.255204 -1.554083 0.018509 21 8 0 1.974463 1.150946 -0.020586 22 1 0 2.834710 1.348089 0.348411 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4624929 1.0521364 0.8973756 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 506.9457432384 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 = 506.9307553588 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.69D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r06.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003787 0.000800 0.000420 Ang= 0.45 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.051202003 A.U. after 15 cycles NFock= 15 Conv=0.62D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 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 -0.000314893 0.000090094 0.000020747 2 6 -0.000218232 0.000081200 0.000046282 3 1 -0.000004490 -0.000057016 -0.000161528 4 1 -0.000043658 -0.000064515 0.000040376 5 6 0.000540502 -0.000372417 -0.000637921 6 6 0.000219589 0.000132935 0.000054613 7 1 -0.000064847 -0.000064049 -0.000013781 8 1 -0.000202250 0.000062763 -0.000278972 9 6 -0.000107800 0.000229613 0.000344077 10 1 0.000006552 -0.000011412 0.000333324 11 6 -0.000162352 0.000048282 -0.000064922 12 1 -0.000093011 -0.000200494 0.000049349 13 1 0.000157435 0.000106936 0.000130971 14 1 0.000046768 0.000006596 -0.000229531 15 6 -0.000100186 -0.000213587 -0.000286176 16 1 -0.000218651 0.000112356 0.000016114 17 1 0.000214158 0.000073965 0.000130732 18 1 0.000026358 -0.000412377 0.000106336 19 8 0.000250500 0.001629702 -0.000790542 20 8 -0.000236437 -0.001135655 0.001206702 21 8 -0.000373147 -0.000040213 -0.000326248 22 1 0.000678092 -0.000002707 0.000309998 ------------------------------------------------------------------- Cartesian Forces: Max 0.001629702 RMS 0.000371784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001543614 RMS 0.000266427 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= 1.26D-05 DEPred=-4.43D-05 R=-2.85D-01 Trust test=-2.85D-01 RLast= 1.31D-01 DXMaxT set to 1.75D-01 ITU= -1 1 1 0 Eigenvalues --- 0.00232 0.00355 0.00364 0.00420 0.00427 Eigenvalues --- 0.00664 0.01187 0.03179 0.03365 0.04468 Eigenvalues --- 0.04777 0.04915 0.05579 0.05597 0.05601 Eigenvalues --- 0.05672 0.05779 0.05809 0.06291 0.07101 Eigenvalues --- 0.07697 0.08945 0.12626 0.14547 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16009 0.16018 0.16082 0.16378 0.17091 Eigenvalues --- 0.17491 0.20028 0.21177 0.23485 0.27704 Eigenvalues --- 0.29245 0.29488 0.29813 0.30056 0.33561 Eigenvalues --- 0.33895 0.33956 0.34083 0.34121 0.34148 Eigenvalues --- 0.34185 0.34210 0.34254 0.34326 0.34626 Eigenvalues --- 0.34889 0.37390 0.40312 0.53782 0.55128 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.90619509D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.40139 0.51309 0.08552 Iteration 1 RMS(Cart)= 0.01197266 RMS(Int)= 0.00023064 Iteration 2 RMS(Cart)= 0.00022436 RMS(Int)= 0.00000117 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05866 0.00031 -0.00012 0.00068 0.00056 2.05922 R2 2.05840 0.00017 -0.00016 0.00058 0.00042 2.05883 R3 2.05317 -0.00006 -0.00028 0.00055 0.00027 2.05344 R4 2.86543 0.00010 -0.00125 0.00173 0.00049 2.86591 R5 2.89191 -0.00014 -0.00121 0.00108 -0.00013 2.89178 R6 2.86767 -0.00008 -0.00164 0.00200 0.00036 2.86804 R7 2.81503 -0.00039 0.00306 -0.00379 -0.00072 2.81431 R8 2.06069 0.00007 -0.00021 0.00056 0.00035 2.06104 R9 2.06408 0.00025 -0.00024 0.00076 0.00052 2.06460 R10 2.87259 0.00041 -0.00025 0.00071 0.00046 2.87304 R11 2.07097 0.00033 -0.00055 0.00125 0.00070 2.07168 R12 2.87312 0.00002 -0.00128 0.00182 0.00054 2.87366 R13 2.68954 0.00003 0.00146 -0.00140 0.00006 2.68961 R14 2.05928 0.00022 -0.00006 0.00055 0.00049 2.05977 R15 2.06235 0.00022 -0.00004 0.00048 0.00044 2.06279 R16 2.05997 0.00023 -0.00022 0.00075 0.00052 2.06049 R17 2.05792 0.00024 -0.00012 0.00062 0.00049 2.05841 R18 2.05733 0.00024 0.00003 0.00045 0.00049 2.05782 R19 2.05633 0.00041 -0.00007 0.00073 0.00066 2.05699 R20 2.44605 0.00154 0.00264 -0.00154 0.00110 2.44715 R21 1.80768 0.00073 0.00010 0.00080 0.00090 1.80858 A1 1.89719 0.00000 0.00030 -0.00044 -0.00014 1.89704 A2 1.90906 0.00006 0.00062 -0.00049 0.00013 1.90919 A3 1.92777 -0.00003 -0.00038 0.00049 0.00011 1.92788 A4 1.89204 0.00005 0.00011 0.00003 0.00013 1.89217 A5 1.92885 -0.00003 -0.00070 0.00083 0.00014 1.92899 A6 1.90846 -0.00006 0.00008 -0.00043 -0.00035 1.90811 A7 1.98058 0.00027 0.00205 -0.00103 0.00102 1.98160 A8 1.95617 0.00028 0.00094 -0.00010 0.00084 1.95701 A9 1.78518 -0.00021 -0.00181 0.00180 -0.00002 1.78516 A10 1.98378 -0.00042 0.00034 -0.00148 -0.00113 1.98265 A11 1.85850 0.00037 -0.00071 0.00147 0.00076 1.85926 A12 1.88279 -0.00030 -0.00140 -0.00013 -0.00153 1.88126 A13 1.87098 -0.00011 -0.00127 0.00078 -0.00048 1.87050 A14 1.90210 -0.00020 0.00024 -0.00015 0.00009 1.90220 A15 2.03424 0.00020 0.00041 -0.00102 -0.00061 2.03362 A16 1.87900 0.00002 0.00017 -0.00018 -0.00001 1.87898 A17 1.87158 -0.00017 -0.00055 -0.00008 -0.00063 1.87095 A18 1.90012 0.00024 0.00093 0.00070 0.00162 1.90174 A19 1.89678 0.00003 0.00094 -0.00071 0.00023 1.89701 A20 1.93670 -0.00036 -0.00006 -0.00066 -0.00072 1.93597 A21 1.89254 0.00048 0.00088 -0.00081 0.00007 1.89261 A22 1.89532 0.00012 0.00017 0.00001 0.00018 1.89550 A23 1.90349 -0.00007 -0.00073 0.00108 0.00035 1.90384 A24 1.93837 -0.00020 -0.00117 0.00110 -0.00008 1.93830 A25 1.93394 -0.00004 -0.00047 0.00053 0.00006 1.93400 A26 1.93323 -0.00010 -0.00016 -0.00023 -0.00039 1.93285 A27 1.92533 0.00005 -0.00014 0.00048 0.00034 1.92567 A28 1.88067 0.00007 0.00020 -0.00016 0.00005 1.88072 A29 1.89756 0.00000 0.00027 -0.00029 -0.00002 1.89754 A30 1.89181 0.00003 0.00033 -0.00037 -0.00004 1.89177 A31 1.91930 -0.00001 0.00014 -0.00020 -0.00005 1.91924 A32 1.90989 0.00009 0.00024 -0.00009 0.00015 1.91004 A33 1.94113 -0.00018 -0.00113 0.00091 -0.00023 1.94091 A34 1.89014 0.00002 -0.00003 0.00043 0.00039 1.89053 A35 1.89744 0.00008 0.00060 -0.00070 -0.00010 1.89734 A36 1.90516 0.00001 0.00021 -0.00036 -0.00015 1.90501 A37 1.98773 -0.00079 -0.00177 -0.00016 -0.00193 1.98580 A38 1.89945 -0.00027 -0.00236 0.00189 -0.00047 1.89897 D1 3.07729 0.00013 -0.00249 0.00183 -0.00065 3.07664 D2 -0.92960 0.00004 0.00072 -0.00128 -0.00056 -0.93016 D3 1.08274 -0.00030 -0.00150 -0.00049 -0.00199 1.08075 D4 0.97720 0.00016 -0.00216 0.00152 -0.00063 0.97657 D5 -3.02969 0.00007 0.00105 -0.00159 -0.00054 -3.03023 D6 -1.01735 -0.00027 -0.00117 -0.00079 -0.00196 -1.01931 D7 -1.10418 0.00015 -0.00191 0.00125 -0.00066 -1.10484 D8 1.17211 0.00006 0.00130 -0.00186 -0.00057 1.17155 D9 -3.09873 -0.00028 -0.00092 -0.00107 -0.00199 -3.10072 D10 -2.74276 0.00015 0.01675 -0.00818 0.00856 -2.73420 D11 -0.71383 0.00002 0.01640 -0.00805 0.00834 -0.70549 D12 1.44441 0.00033 0.01815 -0.00801 0.01014 1.45455 D13 1.27800 -0.00012 0.01317 -0.00571 0.00746 1.28546 D14 -2.97625 -0.00025 0.01282 -0.00558 0.00724 -2.96902 D15 -0.81802 0.00006 0.01457 -0.00553 0.00904 -0.80898 D16 -0.79250 0.00025 0.01517 -0.00568 0.00950 -0.78301 D17 1.23643 0.00011 0.01482 -0.00554 0.00927 1.24571 D18 -2.88852 0.00042 0.01657 -0.00550 0.01108 -2.87744 D19 1.03111 -0.00017 -0.00206 -0.00123 -0.00328 1.02782 D20 -1.04301 -0.00023 -0.00225 -0.00157 -0.00383 -1.04684 D21 3.13392 -0.00020 -0.00195 -0.00165 -0.00359 3.13033 D22 -2.97743 0.00010 0.00203 -0.00411 -0.00209 -2.97951 D23 1.23164 0.00003 0.00183 -0.00446 -0.00263 1.22901 D24 -0.87461 0.00007 0.00214 -0.00453 -0.00239 -0.87701 D25 -0.92092 0.00011 0.00042 -0.00325 -0.00283 -0.92374 D26 -2.99504 0.00004 0.00023 -0.00360 -0.00337 -2.99840 D27 1.18190 0.00008 0.00053 -0.00367 -0.00314 1.17876 D28 -3.13458 0.00050 0.03237 0.01846 0.05083 -3.08375 D29 1.06612 0.00014 0.03120 0.01817 0.04937 1.11549 D30 -1.06945 0.00060 0.03197 0.01916 0.05113 -1.01832 D31 1.04574 -0.00004 -0.00528 0.00090 -0.00439 1.04135 D32 3.12858 -0.00009 -0.00452 0.00006 -0.00446 3.12412 D33 -1.02124 -0.00024 -0.00543 0.00046 -0.00497 -1.02620 D34 -1.04995 0.00011 -0.00350 0.00061 -0.00289 -1.05284 D35 1.03289 0.00005 -0.00274 -0.00023 -0.00296 1.02993 D36 -3.11693 -0.00010 -0.00365 0.00018 -0.00347 -3.12040 D37 -3.07819 0.00005 -0.00388 0.00051 -0.00337 -3.08156 D38 -0.99535 -0.00001 -0.00312 -0.00033 -0.00345 -0.99879 D39 1.13802 -0.00016 -0.00403 0.00008 -0.00395 1.13406 D40 -1.05352 0.00011 -0.00018 0.00031 0.00012 -1.05340 D41 -3.13982 0.00012 -0.00003 0.00031 0.00028 -3.13954 D42 1.04876 0.00012 -0.00025 0.00060 0.00036 1.04911 D43 1.03020 0.00000 0.00105 -0.00096 0.00008 1.03028 D44 -1.05610 0.00001 0.00120 -0.00096 0.00024 -1.05586 D45 3.13248 0.00001 0.00098 -0.00067 0.00031 3.13279 D46 3.12319 -0.00013 -0.00046 0.00104 0.00058 3.12377 D47 1.03689 -0.00012 -0.00031 0.00105 0.00073 1.03763 D48 -1.05772 -0.00012 -0.00053 0.00134 0.00081 -1.05691 D49 -3.06595 0.00019 0.00060 0.00031 0.00091 -3.06503 D50 1.15452 -0.00008 -0.00062 0.00102 0.00040 1.15492 D51 -0.93360 -0.00006 0.00036 -0.00036 0.00001 -0.93360 Item Value Threshold Converged? Maximum Force 0.001544 0.000450 NO RMS Force 0.000266 0.000300 YES Maximum Displacement 0.081428 0.001800 NO RMS Displacement 0.011955 0.001200 NO Predicted change in Energy=-4.300092D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.855099 2.186175 -0.522270 2 6 0 -0.945376 1.645341 -0.781760 3 1 0 -0.938960 1.468393 -1.856759 4 1 0 -0.080282 2.252226 -0.528629 5 6 0 -0.875624 0.332145 -0.026344 6 6 0 0.331848 -0.527859 -0.405978 7 1 0 0.082273 -1.560381 -0.158709 8 1 0 0.481717 -0.472856 -1.486792 9 6 0 1.642962 -0.202855 0.291742 10 1 0 1.503883 -0.319420 1.372903 11 6 0 2.746855 -1.146205 -0.159880 12 1 0 2.492842 -2.179922 0.074573 13 1 0 3.686179 -0.911637 0.344299 14 1 0 2.902803 -1.059481 -1.235547 15 6 0 -1.038203 0.524246 1.470344 16 1 0 -1.995024 0.999604 1.682533 17 1 0 -0.244793 1.171543 1.840910 18 1 0 -0.997110 -0.427891 1.996274 19 8 0 -2.080927 -0.385475 -0.526527 20 8 0 -2.276575 -1.534189 0.038402 21 8 0 1.979760 1.150831 0.009212 22 1 0 2.837636 1.340897 0.388536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089694 0.000000 3 H 1.770701 1.089483 0.000000 4 H 1.776057 1.086633 1.765121 0.000000 5 C 2.154701 1.516576 2.155340 2.138122 0.000000 6 C 3.487440 2.548590 2.775742 2.813141 1.530267 7 H 4.233469 3.423581 3.619360 3.833958 2.125263 8 H 3.668986 2.649608 2.433854 2.942786 2.150188 9 C 4.313526 3.356744 3.751726 3.109663 2.594355 10 H 4.599179 3.808114 4.426565 3.569141 2.836280 11 C 5.693335 4.670336 4.827086 4.435991 3.914806 12 H 6.190606 5.214143 5.368195 5.160305 4.203240 13 H 6.407273 5.409016 5.648107 4.995825 4.742828 14 H 5.803505 4.725512 4.640603 4.512863 4.204201 15 C 2.720264 2.517428 3.459896 2.810590 1.517699 16 H 2.507725 2.755264 3.723121 3.181908 2.149144 17 H 3.034333 2.755667 3.773956 2.609531 2.142236 18 H 3.729953 3.466763 4.294781 3.794567 2.164117 19 O 2.581549 2.340691 2.551555 3.310596 1.489267 20 O 3.785908 3.543186 3.794252 4.413860 2.334536 21 O 4.007562 3.070277 3.478739 2.397106 2.970645 22 H 4.854464 3.971581 4.395484 3.191544 3.870143 6 7 8 9 10 6 C 0.000000 7 H 1.090656 0.000000 8 H 1.092541 1.762405 0.000000 9 C 1.520349 2.116962 2.141161 0.000000 10 H 2.140451 2.430390 3.040760 1.096285 0.000000 11 C 2.505031 2.696580 2.710156 1.520675 2.139621 12 H 2.762270 2.499819 3.065381 2.162926 2.474907 13 H 3.458575 3.696218 3.716719 2.163301 2.484183 14 H 2.753292 3.060371 2.503779 2.157224 3.051013 15 C 2.550401 2.873142 3.471170 3.017685 2.680199 16 H 3.479849 3.776090 4.283341 4.076169 3.752072 17 H 2.875584 3.401302 3.782257 2.802234 2.345180 18 H 2.747169 2.662997 3.784271 3.150564 2.579792 19 O 2.419977 2.489001 2.738045 3.817101 4.057470 20 O 2.830908 2.367214 3.325782 4.147216 4.189083 21 O 2.388723 3.313506 2.668055 1.423279 2.061007 22 H 3.225287 4.038430 3.515239 1.954427 2.346173 11 12 13 14 15 11 C 0.000000 12 H 1.089982 0.000000 13 H 1.091581 1.762201 0.000000 14 H 1.090366 1.771967 1.769590 0.000000 15 C 4.446875 4.661435 5.064536 5.036026 0.000000 16 H 5.521269 5.730258 6.141644 6.061661 1.089265 17 H 4.280780 4.674068 4.693829 4.934513 1.088950 18 H 4.379755 4.352277 4.989613 5.104204 1.088511 19 O 4.901084 4.949821 5.856168 5.078834 2.429477 20 O 5.042291 4.813068 6.002964 5.354834 2.796636 21 O 2.427633 3.370673 2.697763 2.699428 3.411102 22 H 2.548466 3.551566 2.407466 2.898915 4.106014 16 17 18 19 20 16 H 0.000000 17 H 1.765773 0.000000 18 H 1.769748 1.774348 0.000000 19 O 2.608786 3.376455 2.746085 0.000000 20 O 3.033569 3.833817 2.587313 1.294977 0.000000 21 O 4.315297 2.881699 3.911846 4.374521 5.032551 22 H 5.014530 3.411663 4.518707 5.292444 5.877403 21 22 21 O 0.000000 22 H 0.957059 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 -1.857401 2.185154 -0.520493 2 6 0 -0.947854 1.645264 -0.782556 3 1 0 -0.943140 1.470433 -1.857910 4 1 0 -0.082629 2.252062 -0.529667 5 6 0 -0.876228 0.330620 -0.029840 6 6 0 0.331018 -0.528062 -0.413166 7 1 0 0.082342 -1.561186 -0.167514 8 1 0 0.479067 -0.470863 -1.494117 9 6 0 1.643135 -0.203806 0.283015 10 1 0 1.505906 -0.322562 1.364174 11 6 0 2.746723 -1.145741 -0.172292 12 1 0 2.493588 -2.180037 0.060550 13 1 0 3.686772 -0.911718 0.330789 14 1 0 2.900844 -1.056830 -1.248042 15 6 0 -1.036413 0.519701 1.467491 16 1 0 -1.993106 0.994186 1.682202 17 1 0 -0.242696 1.166647 1.838012 18 1 0 -0.993997 -0.433448 1.991480 19 8 0 -2.082020 -0.386589 -0.529431 20 8 0 -2.276187 -1.536504 0.033562 21 8 0 1.978824 1.150593 0.002588 22 1 0 2.837238 1.340321 0.380862 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4738594 1.0478942 0.8960984 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 506.8384518527 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 = 506.8234623378 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.68D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r06.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.004791 0.000097 0.000527 Ang= -0.55 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.051239009 A.U. after 14 cycles NFock= 14 Conv=0.97D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 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 -0.000087041 -0.000026754 0.000016505 2 6 -0.000056598 -0.000001077 0.000067302 3 1 -0.000006990 -0.000044770 -0.000047922 4 1 -0.000000270 -0.000057699 -0.000016963 5 6 -0.000229096 0.000030016 0.000139721 6 6 -0.000128197 -0.000054526 -0.000084119 7 1 -0.000033033 -0.000101369 0.000025407 8 1 -0.000063736 -0.000000448 -0.000045119 9 6 0.000061668 0.000037735 0.000181718 10 1 0.000035261 -0.000013349 0.000019088 11 6 -0.000074432 0.000049221 -0.000033345 12 1 -0.000044514 -0.000038725 0.000027662 13 1 0.000045844 0.000047865 0.000048768 14 1 -0.000001523 0.000013994 -0.000045135 15 6 0.000192971 0.000058273 0.000000759 16 1 -0.000059289 0.000026714 -0.000011884 17 1 0.000030838 0.000055631 0.000021992 18 1 0.000013268 -0.000029591 -0.000050714 19 8 0.000243791 0.001142624 -0.000670427 20 8 0.000088570 -0.001000604 0.000472619 21 8 -0.000148525 -0.000032977 -0.000135360 22 1 0.000221032 -0.000060185 0.000119448 ------------------------------------------------------------------- Cartesian Forces: Max 0.001142624 RMS 0.000227384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001079078 RMS 0.000144987 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= -3.70D-05 DEPred=-4.30D-05 R= 8.61D-01 TightC=F SS= 1.41D+00 RLast= 9.29D-02 DXNew= 2.9392D-01 2.7861D-01 Trust test= 8.61D-01 RLast= 9.29D-02 DXMaxT set to 2.79D-01 ITU= 1 -1 1 1 0 Eigenvalues --- 0.00299 0.00364 0.00369 0.00420 0.00436 Eigenvalues --- 0.00842 0.01186 0.03136 0.03644 0.04458 Eigenvalues --- 0.04754 0.04915 0.05579 0.05594 0.05602 Eigenvalues --- 0.05679 0.05788 0.05807 0.06173 0.07284 Eigenvalues --- 0.08040 0.08927 0.12470 0.15344 0.15992 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16014 0.16119 0.16898 0.17464 Eigenvalues --- 0.17917 0.19563 0.21727 0.24293 0.26810 Eigenvalues --- 0.28920 0.29510 0.29826 0.30576 0.33612 Eigenvalues --- 0.33769 0.33928 0.34013 0.34086 0.34129 Eigenvalues --- 0.34160 0.34190 0.34212 0.34268 0.34431 Eigenvalues --- 0.34767 0.36971 0.39831 0.52873 0.60032 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-4.38942862D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.54791 0.15658 0.21688 0.07863 Iteration 1 RMS(Cart)= 0.00787976 RMS(Int)= 0.00003026 Iteration 2 RMS(Cart)= 0.00003594 RMS(Int)= 0.00000060 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05922 0.00006 -0.00029 0.00068 0.00040 2.05962 R2 2.05883 0.00005 -0.00024 0.00057 0.00033 2.05916 R3 2.05344 -0.00004 -0.00021 0.00035 0.00014 2.05358 R4 2.86591 -0.00011 -0.00095 0.00119 0.00024 2.86615 R5 2.89178 -0.00003 -0.00079 0.00093 0.00014 2.89192 R6 2.86804 -0.00004 -0.00111 0.00150 0.00039 2.86842 R7 2.81431 -0.00027 0.00202 -0.00314 -0.00112 2.81319 R8 2.06104 0.00011 -0.00022 0.00062 0.00040 2.06144 R9 2.06460 0.00004 -0.00033 0.00068 0.00035 2.06496 R10 2.87304 0.00016 -0.00047 0.00108 0.00061 2.87365 R11 2.07168 0.00002 -0.00057 0.00100 0.00044 2.07212 R12 2.87366 -0.00010 -0.00094 0.00125 0.00031 2.87396 R13 2.68961 -0.00007 0.00081 -0.00101 -0.00020 2.68941 R14 2.05977 0.00005 -0.00021 0.00055 0.00035 2.06012 R15 2.06279 0.00007 -0.00019 0.00054 0.00035 2.06314 R16 2.06049 0.00005 -0.00031 0.00068 0.00037 2.06086 R17 2.05841 0.00006 -0.00025 0.00062 0.00037 2.05878 R18 2.05782 0.00006 -0.00015 0.00049 0.00034 2.05816 R19 2.05699 0.00000 -0.00029 0.00062 0.00033 2.05731 R20 2.44715 0.00108 0.00111 0.00008 0.00120 2.44835 R21 1.80858 0.00023 -0.00028 0.00097 0.00070 1.80928 A1 1.89704 0.00003 0.00025 -0.00035 -0.00010 1.89694 A2 1.90919 0.00006 0.00031 -0.00001 0.00030 1.90949 A3 1.92788 -0.00006 -0.00024 0.00015 -0.00008 1.92780 A4 1.89217 0.00003 0.00002 0.00008 0.00010 1.89227 A5 1.92899 -0.00004 -0.00043 0.00039 -0.00003 1.92895 A6 1.90811 -0.00002 0.00009 -0.00026 -0.00017 1.90794 A7 1.98160 0.00027 0.00065 0.00043 0.00109 1.98269 A8 1.95701 -0.00010 0.00026 0.00013 0.00040 1.95741 A9 1.78516 -0.00007 -0.00093 0.00080 -0.00013 1.78503 A10 1.98265 -0.00011 0.00055 -0.00131 -0.00076 1.98189 A11 1.85926 -0.00023 -0.00080 -0.00034 -0.00114 1.85812 A12 1.88126 0.00024 -0.00002 0.00051 0.00048 1.88174 A13 1.87050 -0.00007 -0.00036 -0.00031 -0.00067 1.86983 A14 1.90220 -0.00009 0.00011 0.00001 0.00011 1.90231 A15 2.03362 0.00019 0.00010 0.00014 0.00024 2.03386 A16 1.87898 0.00002 0.00018 -0.00039 -0.00020 1.87878 A17 1.87095 -0.00010 0.00009 -0.00098 -0.00090 1.87005 A18 1.90174 0.00004 -0.00011 0.00143 0.00132 1.90306 A19 1.89701 0.00002 0.00050 -0.00033 0.00017 1.89718 A20 1.93597 -0.00011 0.00025 -0.00088 -0.00063 1.93534 A21 1.89261 0.00017 0.00014 0.00036 0.00050 1.89311 A22 1.89550 0.00003 0.00018 -0.00033 -0.00015 1.89535 A23 1.90384 -0.00001 -0.00052 0.00089 0.00037 1.90421 A24 1.93830 -0.00009 -0.00055 0.00031 -0.00024 1.93806 A25 1.93400 -0.00004 -0.00028 0.00023 -0.00005 1.93396 A26 1.93285 -0.00004 0.00001 -0.00031 -0.00030 1.93255 A27 1.92567 0.00000 -0.00018 0.00038 0.00019 1.92586 A28 1.88072 0.00004 0.00010 -0.00001 0.00010 1.88081 A29 1.89754 0.00003 0.00017 -0.00012 0.00005 1.89759 A30 1.89177 0.00002 0.00021 -0.00019 0.00001 1.89178 A31 1.91924 -0.00002 0.00008 -0.00021 -0.00013 1.91911 A32 1.91004 0.00003 0.00003 0.00015 0.00017 1.91022 A33 1.94091 -0.00008 -0.00053 0.00031 -0.00022 1.94069 A34 1.89053 0.00000 -0.00011 0.00030 0.00019 1.89072 A35 1.89734 0.00005 0.00037 -0.00041 -0.00004 1.89730 A36 1.90501 0.00003 0.00017 -0.00013 0.00004 1.90505 A37 1.98580 -0.00049 -0.00061 -0.00104 -0.00165 1.98415 A38 1.89897 -0.00020 -0.00126 0.00071 -0.00055 1.89843 D1 3.07664 -0.00008 -0.00074 0.00006 -0.00068 3.07595 D2 -0.93016 -0.00009 0.00089 -0.00129 -0.00040 -0.93056 D3 1.08075 0.00011 0.00046 -0.00020 0.00026 1.08101 D4 0.97657 -0.00005 -0.00062 0.00014 -0.00048 0.97609 D5 -3.03023 -0.00006 0.00101 -0.00120 -0.00020 -3.03043 D6 -1.01931 0.00014 0.00058 -0.00011 0.00046 -1.01885 D7 -1.10484 -0.00005 -0.00044 -0.00003 -0.00047 -1.10530 D8 1.17155 -0.00006 0.00119 -0.00137 -0.00019 1.17136 D9 -3.10072 0.00014 0.00076 -0.00028 0.00047 -3.10025 D10 -2.73420 0.00006 0.00363 0.00650 0.01013 -2.72407 D11 -0.70549 0.00001 0.00370 0.00589 0.00959 -0.69590 D12 1.45455 0.00012 0.00372 0.00791 0.01163 1.46618 D13 1.28546 0.00006 0.00212 0.00713 0.00925 1.29470 D14 -2.96902 0.00001 0.00220 0.00651 0.00871 -2.96031 D15 -0.80898 0.00012 0.00222 0.00854 0.01075 -0.79823 D16 -0.78301 -0.00002 0.00236 0.00748 0.00984 -0.77317 D17 1.24571 -0.00008 0.00244 0.00686 0.00930 1.25500 D18 -2.87744 0.00004 0.00245 0.00889 0.01134 -2.86610 D19 1.02782 -0.00005 -0.00003 -0.00054 -0.00057 1.02725 D20 -1.04684 -0.00006 0.00004 -0.00087 -0.00083 -1.04766 D21 3.13033 -0.00006 0.00015 -0.00100 -0.00085 3.12948 D22 -2.97951 0.00014 0.00165 -0.00099 0.00066 -2.97885 D23 1.22901 0.00013 0.00172 -0.00132 0.00040 1.22941 D24 -0.87701 0.00012 0.00182 -0.00145 0.00038 -0.87663 D25 -0.92374 -0.00005 0.00097 -0.00185 -0.00089 -0.92463 D26 -2.99840 -0.00006 0.00104 -0.00218 -0.00114 -2.99955 D27 1.17876 -0.00006 0.00114 -0.00231 -0.00117 1.17760 D28 -3.08375 -0.00004 -0.00754 -0.00628 -0.01382 -3.09757 D29 1.11549 -0.00022 -0.00751 -0.00700 -0.01451 1.10098 D30 -1.01832 -0.00009 -0.00770 -0.00553 -0.01323 -1.03155 D31 1.04135 -0.00001 -0.00096 -0.00268 -0.00364 1.03771 D32 3.12412 -0.00003 -0.00027 -0.00383 -0.00410 3.12003 D33 -1.02620 -0.00010 -0.00070 -0.00376 -0.00446 -1.03067 D34 -1.05284 0.00004 -0.00062 -0.00163 -0.00225 -1.05510 D35 1.02993 0.00001 0.00006 -0.00278 -0.00271 1.02722 D36 -3.12040 -0.00005 -0.00036 -0.00272 -0.00308 -3.12348 D37 -3.08156 0.00004 -0.00083 -0.00138 -0.00221 -3.08378 D38 -0.99879 0.00002 -0.00014 -0.00253 -0.00267 -1.00146 D39 1.13406 -0.00005 -0.00057 -0.00247 -0.00304 1.13103 D40 -1.05340 0.00003 -0.00033 0.00039 0.00006 -1.05334 D41 -3.13954 0.00004 -0.00028 0.00045 0.00017 -3.13937 D42 1.04911 0.00004 -0.00042 0.00064 0.00022 1.04933 D43 1.03028 0.00000 0.00055 -0.00076 -0.00021 1.03007 D44 -1.05586 0.00001 0.00060 -0.00070 -0.00010 -1.05596 D45 3.13279 0.00001 0.00046 -0.00051 -0.00005 3.13274 D46 3.12377 -0.00005 -0.00031 0.00032 0.00001 3.12378 D47 1.03763 -0.00004 -0.00026 0.00038 0.00012 1.03775 D48 -1.05691 -0.00005 -0.00040 0.00057 0.00017 -1.05673 D49 -3.06503 0.00007 -0.00006 0.00100 0.00095 -3.06409 D50 1.15492 -0.00004 -0.00044 0.00069 0.00025 1.15517 D51 -0.93360 -0.00001 0.00000 0.00034 0.00034 -0.93326 Item Value Threshold Converged? Maximum Force 0.001079 0.000450 NO RMS Force 0.000145 0.000300 YES Maximum Displacement 0.033403 0.001800 NO RMS Displacement 0.007879 0.001200 NO Predicted change in Energy=-7.379976D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.864020 2.184417 -0.522812 2 6 0 -0.953226 1.646218 -0.784899 3 1 0 -0.950556 1.467152 -1.859740 4 1 0 -0.089049 2.256412 -0.536315 5 6 0 -0.875966 0.334616 -0.027191 6 6 0 0.332079 -0.523539 -0.409467 7 1 0 0.081223 -1.557341 -0.167975 8 1 0 0.483589 -0.463167 -1.489954 9 6 0 1.642018 -0.204087 0.293703 10 1 0 1.499380 -0.324145 1.374253 11 6 0 2.744435 -1.149412 -0.157939 12 1 0 2.486477 -2.183281 0.072353 13 1 0 3.682992 -0.919221 0.350077 14 1 0 2.904068 -1.059568 -1.233007 15 6 0 -1.032830 0.528514 1.470083 16 1 0 -1.990266 1.001634 1.685475 17 1 0 -0.239453 1.178428 1.836648 18 1 0 -0.987151 -0.423017 1.997089 19 8 0 -2.080046 -0.387860 -0.521527 20 8 0 -2.258899 -1.543615 0.036012 21 8 0 1.984054 1.149294 0.016584 22 1 0 2.841930 1.334798 0.399082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089905 0.000000 3 H 1.770949 1.089658 0.000000 4 H 1.776482 1.086708 1.765384 0.000000 5 C 2.154914 1.516703 2.155560 2.138165 0.000000 6 C 3.488369 2.549667 2.776922 2.814528 1.530339 7 H 4.232095 3.422494 3.615825 3.835281 2.124978 8 H 3.668287 2.647838 2.433032 2.938274 2.150471 9 C 4.320179 3.364862 3.761888 3.120830 2.594883 10 H 4.604801 3.815696 4.435047 3.582269 2.835538 11 C 5.699596 4.677747 4.836889 4.446508 3.914938 12 H 6.193370 5.218381 5.373253 5.168626 4.201873 13 H 6.415906 5.418871 5.661081 5.009854 4.743262 14 H 5.810548 4.732947 4.651369 4.521046 4.205520 15 C 2.721126 2.518043 3.460568 2.811048 1.517904 16 H 2.508276 2.755664 3.723741 3.182051 2.149372 17 H 3.036163 2.756956 3.775224 2.610676 2.142677 18 H 3.730619 3.467325 4.295254 3.795269 2.164273 19 O 2.581333 2.340206 2.551006 3.310056 1.488674 20 O 3.790308 3.543121 3.790824 4.413164 2.333291 21 O 4.021205 3.084950 3.497651 2.414366 2.974110 22 H 4.870083 3.987732 4.416192 3.211694 3.873607 6 7 8 9 10 6 C 0.000000 7 H 1.090868 0.000000 8 H 1.092727 1.762596 0.000000 9 C 1.520670 2.116725 2.142548 0.000000 10 H 2.141029 2.431133 3.042177 1.096516 0.000000 11 C 2.504884 2.694291 2.712309 1.520836 2.139822 12 H 2.761942 2.496960 3.067761 2.163173 2.475014 13 H 3.458625 3.694362 3.718854 2.163370 2.484193 14 H 2.753302 3.057862 2.506079 2.157652 3.051524 15 C 2.550000 2.876654 3.470559 3.012538 2.673630 16 H 3.479687 3.778187 4.283568 4.072380 3.745955 17 H 2.875478 3.406725 3.779406 2.798564 2.344158 18 H 2.746267 2.667511 3.784727 3.140380 2.565255 19 O 2.418536 2.482694 2.741487 3.814726 4.050967 20 O 2.819960 2.349036 3.319214 4.132541 4.171649 21 O 2.389332 3.313714 2.668535 1.423173 2.061358 22 H 3.225914 4.038258 3.516093 1.954241 2.346378 11 12 13 14 15 11 C 0.000000 12 H 1.090166 0.000000 13 H 1.091768 1.762562 0.000000 14 H 1.090562 1.772308 1.769908 0.000000 15 C 4.442254 4.657575 5.058589 5.032679 0.000000 16 H 5.517478 5.726000 6.136679 6.059752 1.089459 17 H 4.277944 4.673813 4.689947 4.930835 1.089130 18 H 4.369957 4.343873 4.976857 5.097087 1.088684 19 O 4.897732 4.942607 5.852747 5.079251 2.429591 20 O 5.022585 4.788433 5.982856 5.338627 2.802413 21 O 2.427486 3.370697 2.697474 2.699440 3.405821 22 H 2.547759 3.551053 2.406323 2.898373 4.100110 16 17 18 19 20 16 H 0.000000 17 H 1.766198 0.000000 18 H 1.770021 1.774661 0.000000 19 O 2.609523 3.376690 2.745739 0.000000 20 O 3.044861 3.837964 2.592085 1.295610 0.000000 21 O 4.313029 2.873581 3.901618 4.378278 5.025413 22 H 5.011579 3.403818 4.506152 5.295369 5.868180 21 22 21 O 0.000000 22 H 0.957429 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 -1.872394 2.180370 -0.522196 2 6 0 -0.961425 1.644063 -0.787531 3 1 0 -0.962086 1.465242 -1.862416 4 1 0 -0.097629 2.255941 -0.541776 5 6 0 -0.878926 0.332451 -0.030393 6 6 0 0.329524 -0.523186 -0.417011 7 1 0 0.081578 -1.557544 -0.174896 8 1 0 0.477201 -0.462269 -1.497998 9 6 0 1.641224 -0.201254 0.281730 10 1 0 1.502538 -0.321840 1.362736 11 6 0 2.743983 -1.144259 -0.173910 12 1 0 2.488898 -2.178696 0.057029 13 1 0 3.683814 -0.912293 0.330933 14 1 0 2.899742 -1.053855 -1.249499 15 6 0 -1.031037 0.525700 1.467455 16 1 0 -1.988678 0.996845 1.686241 17 1 0 -0.237716 1.177128 1.831443 18 1 0 -0.981635 -0.425854 1.994083 19 8 0 -2.083241 -0.392337 -0.520758 20 8 0 -2.257852 -1.548572 0.037127 21 8 0 1.979583 1.152873 0.003749 22 1 0 2.838393 1.340018 0.383342 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4657190 1.0504799 0.8970311 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 506.8506126355 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 = 506.8356252973 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.68D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r06.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000812 -0.000789 -0.001200 Ang= 0.19 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.051241991 A.U. after 14 cycles NFock= 14 Conv=0.36D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 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 0.000073288 -0.000043783 0.000002852 2 6 0.000046684 -0.000093193 0.000090732 3 1 0.000001659 -0.000038277 0.000076467 4 1 0.000016074 0.000003820 0.000015006 5 6 0.000027825 -0.000096210 0.000054528 6 6 0.000186952 -0.000003022 0.000011230 7 1 -0.000003727 0.000118840 -0.000001483 8 1 0.000052435 0.000025154 0.000105354 9 6 0.000010270 -0.000164317 -0.000064640 10 1 0.000039295 0.000007390 -0.000160458 11 6 -0.000005221 0.000025018 -0.000007613 12 1 0.000000704 0.000077248 0.000003536 13 1 -0.000032893 0.000000660 -0.000018401 14 1 -0.000030977 0.000010408 0.000084974 15 6 -0.000038132 0.000132945 -0.000007855 16 1 0.000043480 -0.000017900 -0.000018808 17 1 -0.000069297 -0.000025627 -0.000034688 18 1 0.000000833 0.000043463 -0.000103390 19 8 -0.000004410 0.000473321 -0.000217936 20 8 -0.000202427 -0.000485064 0.000218509 21 8 0.000017521 0.000118755 0.000013045 22 1 -0.000129934 -0.000069630 -0.000040961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000485064 RMS 0.000114183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000553591 RMS 0.000094811 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= -2.98D-06 DEPred=-7.38D-06 R= 4.04D-01 Trust test= 4.04D-01 RLast= 4.02D-02 DXMaxT set to 2.79D-01 ITU= 0 1 -1 1 1 0 Eigenvalues --- 0.00328 0.00364 0.00419 0.00425 0.00468 Eigenvalues --- 0.00849 0.01185 0.03166 0.03742 0.04566 Eigenvalues --- 0.04819 0.04908 0.05577 0.05591 0.05603 Eigenvalues --- 0.05682 0.05790 0.05799 0.06676 0.07308 Eigenvalues --- 0.08136 0.08919 0.12682 0.15824 0.15952 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16004 0.16085 0.16232 0.17024 0.17556 Eigenvalues --- 0.18310 0.20234 0.22112 0.25292 0.27187 Eigenvalues --- 0.29454 0.29601 0.30550 0.30720 0.33514 Eigenvalues --- 0.33805 0.33965 0.34080 0.34128 0.34132 Eigenvalues --- 0.34186 0.34196 0.34255 0.34366 0.34830 Eigenvalues --- 0.34924 0.36626 0.39643 0.51432 0.59389 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.85940116D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.51458 0.32041 0.05665 0.06167 0.04670 Iteration 1 RMS(Cart)= 0.00352959 RMS(Int)= 0.00000436 Iteration 2 RMS(Cart)= 0.00000635 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05962 -0.00008 -0.00028 0.00013 -0.00015 2.05947 R2 2.05916 -0.00007 -0.00023 0.00010 -0.00013 2.05903 R3 2.05358 0.00002 -0.00012 0.00009 -0.00003 2.05355 R4 2.86615 -0.00025 -0.00052 -0.00010 -0.00062 2.86553 R5 2.89192 0.00002 -0.00048 0.00039 -0.00009 2.89184 R6 2.86842 -0.00014 -0.00066 0.00021 -0.00045 2.86797 R7 2.81319 0.00017 0.00137 -0.00072 0.00064 2.81383 R8 2.06144 -0.00011 -0.00026 0.00008 -0.00018 2.06127 R9 2.06496 -0.00010 -0.00028 0.00009 -0.00019 2.06476 R10 2.87365 -0.00020 -0.00053 0.00019 -0.00034 2.87331 R11 2.07212 -0.00016 -0.00041 0.00005 -0.00035 2.07176 R12 2.87396 -0.00014 -0.00053 0.00008 -0.00044 2.87352 R13 2.68941 0.00002 0.00045 -0.00025 0.00020 2.68961 R14 2.06012 -0.00007 -0.00022 0.00010 -0.00013 2.05999 R15 2.06314 -0.00004 -0.00023 0.00016 -0.00006 2.06308 R16 2.06086 -0.00009 -0.00028 0.00010 -0.00017 2.06069 R17 2.05878 -0.00005 -0.00025 0.00015 -0.00010 2.05868 R18 2.05816 -0.00008 -0.00019 0.00007 -0.00012 2.05804 R19 2.05731 -0.00009 -0.00025 0.00007 -0.00018 2.05713 R20 2.44835 0.00055 -0.00002 0.00090 0.00088 2.44923 R21 1.80928 -0.00015 -0.00040 0.00027 -0.00013 1.80914 A1 1.89694 0.00004 0.00016 0.00001 0.00017 1.89711 A2 1.90949 0.00001 0.00000 0.00014 0.00014 1.90964 A3 1.92780 -0.00001 -0.00005 -0.00006 -0.00011 1.92769 A4 1.89227 0.00003 -0.00003 0.00013 0.00011 1.89238 A5 1.92895 -0.00006 -0.00015 -0.00018 -0.00033 1.92862 A6 1.90794 -0.00001 0.00007 -0.00005 0.00002 1.90795 A7 1.98269 -0.00019 -0.00024 -0.00029 -0.00053 1.98217 A8 1.95741 -0.00003 -0.00001 -0.00046 -0.00047 1.95694 A9 1.78503 0.00003 -0.00030 -0.00002 -0.00033 1.78470 A10 1.98189 0.00015 0.00051 0.00008 0.00058 1.98248 A11 1.85812 0.00012 0.00021 0.00035 0.00056 1.85868 A12 1.88174 -0.00008 -0.00026 0.00045 0.00019 1.88193 A13 1.86983 0.00001 0.00021 -0.00003 0.00018 1.87001 A14 1.90231 0.00005 0.00000 -0.00022 -0.00022 1.90208 A15 2.03386 -0.00008 -0.00027 0.00023 -0.00004 2.03382 A16 1.87878 0.00001 0.00021 0.00002 0.00023 1.87902 A17 1.87005 0.00009 0.00050 0.00005 0.00055 1.87061 A18 1.90306 -0.00007 -0.00060 -0.00005 -0.00064 1.90242 A19 1.89718 0.00001 0.00017 0.00006 0.00023 1.89741 A20 1.93534 0.00009 0.00038 -0.00015 0.00023 1.93557 A21 1.89311 -0.00012 -0.00032 0.00012 -0.00020 1.89290 A22 1.89535 -0.00004 0.00022 -0.00023 0.00000 1.89534 A23 1.90421 0.00002 -0.00037 0.00021 -0.00016 1.90405 A24 1.93806 0.00004 -0.00009 -0.00001 -0.00010 1.93796 A25 1.93396 -0.00003 -0.00009 -0.00008 -0.00017 1.93378 A26 1.93255 0.00000 0.00010 -0.00010 0.00000 1.93255 A27 1.92586 -0.00003 -0.00014 0.00000 -0.00014 1.92572 A28 1.88081 0.00001 0.00000 0.00009 0.00009 1.88090 A29 1.89759 0.00003 0.00005 0.00008 0.00013 1.89772 A30 1.89178 0.00001 0.00008 0.00002 0.00010 1.89188 A31 1.91911 0.00000 0.00009 -0.00008 0.00001 1.91911 A32 1.91022 0.00001 -0.00008 0.00019 0.00011 1.91032 A33 1.94069 -0.00010 -0.00013 -0.00036 -0.00049 1.94020 A34 1.89072 0.00000 -0.00009 0.00007 -0.00002 1.89070 A35 1.89730 0.00004 0.00017 0.00001 0.00018 1.89748 A36 1.90505 0.00005 0.00005 0.00018 0.00022 1.90527 A37 1.98415 0.00028 0.00027 0.00005 0.00032 1.98447 A38 1.89843 -0.00008 -0.00035 -0.00027 -0.00062 1.89781 D1 3.07595 0.00002 0.00015 0.00027 0.00042 3.07638 D2 -0.93056 0.00004 0.00066 -0.00031 0.00035 -0.93022 D3 1.08101 -0.00005 0.00019 0.00000 0.00018 1.08119 D4 0.97609 0.00002 0.00008 0.00041 0.00049 0.97658 D5 -3.03043 0.00004 0.00058 -0.00017 0.00041 -3.03002 D6 -1.01885 -0.00005 0.00012 0.00013 0.00025 -1.01860 D7 -1.10530 0.00002 0.00017 0.00038 0.00055 -1.10476 D8 1.17136 0.00004 0.00067 -0.00020 0.00047 1.17183 D9 -3.10025 -0.00005 0.00020 0.00011 0.00031 -3.09994 D10 -2.72407 -0.00005 -0.00396 -0.00053 -0.00449 -2.72856 D11 -0.69590 -0.00001 -0.00359 -0.00064 -0.00423 -0.70013 D12 1.46618 -0.00012 -0.00460 -0.00072 -0.00531 1.46087 D13 1.29470 0.00002 -0.00420 0.00033 -0.00387 1.29083 D14 -2.96031 0.00006 -0.00384 0.00022 -0.00362 -2.96393 D15 -0.79823 -0.00005 -0.00484 0.00014 -0.00470 -0.80293 D16 -0.77317 -0.00004 -0.00431 -0.00050 -0.00481 -0.77798 D17 1.25500 0.00000 -0.00395 -0.00060 -0.00455 1.25045 D18 -2.86610 -0.00012 -0.00495 -0.00069 -0.00563 -2.87173 D19 1.02725 0.00005 0.00002 0.00090 0.00092 1.02817 D20 -1.04766 0.00004 0.00013 0.00074 0.00087 -1.04679 D21 3.12948 0.00004 0.00021 0.00063 0.00084 3.13032 D22 -2.97885 -0.00010 0.00014 0.00013 0.00027 -2.97858 D23 1.22941 -0.00011 0.00025 -0.00003 0.00023 1.22964 D24 -0.87663 -0.00011 0.00033 -0.00014 0.00019 -0.87644 D25 -0.92463 0.00008 0.00053 0.00091 0.00144 -0.92319 D26 -2.99955 0.00007 0.00064 0.00075 0.00139 -2.99816 D27 1.17760 0.00007 0.00072 0.00064 0.00136 1.17895 D28 -3.09757 0.00001 0.00372 0.00030 0.00401 -3.09356 D29 1.10098 0.00016 0.00403 0.00049 0.00452 1.10550 D30 -1.03155 -0.00004 0.00346 -0.00005 0.00341 -1.02814 D31 1.03771 0.00003 0.00125 0.00112 0.00237 1.04008 D32 3.12003 0.00004 0.00186 0.00079 0.00265 3.12268 D33 -1.03067 0.00007 0.00178 0.00076 0.00254 -1.02813 D34 -1.05510 -0.00001 0.00077 0.00098 0.00174 -1.05335 D35 1.02722 0.00001 0.00138 0.00065 0.00203 1.02924 D36 -3.12348 0.00004 0.00130 0.00062 0.00192 -3.12156 D37 -3.08378 -0.00003 0.00055 0.00095 0.00150 -3.08227 D38 -1.00146 -0.00001 0.00116 0.00062 0.00178 -0.99968 D39 1.13103 0.00002 0.00108 0.00059 0.00167 1.13270 D40 -1.05334 -0.00004 -0.00024 -0.00041 -0.00065 -1.05399 D41 -3.13937 -0.00004 -0.00025 -0.00040 -0.00065 -3.14002 D42 1.04933 -0.00004 -0.00033 -0.00036 -0.00069 1.04865 D43 1.03007 0.00001 0.00034 -0.00056 -0.00023 1.02985 D44 -1.05596 0.00000 0.00033 -0.00055 -0.00023 -1.05619 D45 3.13274 0.00000 0.00025 -0.00051 -0.00026 3.13248 D46 3.12378 0.00003 -0.00003 -0.00045 -0.00048 3.12330 D47 1.03775 0.00003 -0.00004 -0.00044 -0.00048 1.03727 D48 -1.05673 0.00002 -0.00012 -0.00040 -0.00052 -1.05725 D49 -3.06409 -0.00004 -0.00045 0.00042 -0.00003 -3.06412 D50 1.15517 0.00001 -0.00026 0.00016 -0.00010 1.15507 D51 -0.93326 0.00002 -0.00025 0.00031 0.00006 -0.93320 Item Value Threshold Converged? Maximum Force 0.000554 0.000450 NO RMS Force 0.000095 0.000300 YES Maximum Displacement 0.013118 0.001800 NO RMS Displacement 0.003530 0.001200 NO Predicted change in Energy=-2.474696D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.859679 2.185079 -0.522297 2 6 0 -0.949449 1.645554 -0.783278 3 1 0 -0.945341 1.466881 -1.858111 4 1 0 -0.084553 2.253980 -0.532930 5 6 0 -0.875829 0.333577 -0.026517 6 6 0 0.331837 -0.525627 -0.407447 7 1 0 0.081262 -1.558759 -0.163232 8 1 0 0.482544 -0.467666 -1.488076 9 6 0 1.642375 -0.203767 0.293115 10 1 0 1.501925 -0.322653 1.373891 11 6 0 2.745375 -1.147688 -0.159247 12 1 0 2.489517 -2.181547 0.073107 13 1 0 3.684496 -0.915144 0.346578 14 1 0 2.902600 -1.059059 -1.234677 15 6 0 -1.035386 0.527338 1.470248 16 1 0 -1.992826 1.001126 1.683877 17 1 0 -0.242284 1.176512 1.838524 18 1 0 -0.991452 -0.424484 1.996680 19 8 0 -2.080609 -0.386291 -0.523971 20 8 0 -2.265841 -1.540596 0.035562 21 8 0 1.981941 1.149910 0.013867 22 1 0 2.840159 1.336553 0.394866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089824 0.000000 3 H 1.770938 1.089590 0.000000 4 H 1.776494 1.086693 1.765385 0.000000 5 C 2.154488 1.516374 2.154982 2.137878 0.000000 6 C 3.487673 2.548916 2.775914 2.813422 1.530294 7 H 4.232316 3.422637 3.616769 3.834208 2.125006 8 H 3.668214 2.648215 2.432746 2.939603 2.150192 9 C 4.316927 3.360976 3.757008 3.115310 2.594659 10 H 4.602676 3.812670 4.431408 3.576580 2.836458 11 C 5.696109 4.673686 4.831510 4.440662 3.914701 12 H 6.191723 5.215993 5.370184 5.164012 4.202538 13 H 6.411256 5.413612 5.654209 5.002261 4.742897 14 H 5.806137 4.728317 4.644964 4.515724 4.204238 15 C 2.719890 2.517176 3.459599 2.810356 1.517665 16 H 2.507324 2.755136 3.722879 3.182041 2.149127 17 H 3.034246 2.755709 3.774084 2.609524 2.142498 18 H 3.729461 3.466264 4.294042 3.794149 2.163642 19 O 2.580844 2.339905 2.550100 3.309887 1.489015 20 O 3.789041 3.543295 3.791389 4.413616 2.334204 21 O 4.014609 3.078010 3.489089 2.405900 2.972353 22 H 4.863092 3.980532 4.407141 3.202565 3.871963 6 7 8 9 10 6 C 0.000000 7 H 1.090775 0.000000 8 H 1.092626 1.762589 0.000000 9 C 1.520490 2.116915 2.141844 0.000000 10 H 2.140904 2.430841 3.041550 1.096329 0.000000 11 C 2.504741 2.695643 2.710834 1.520601 2.139477 12 H 2.761989 2.498682 3.066369 2.162792 2.474442 13 H 3.458410 3.695597 3.717350 2.163140 2.483955 14 H 2.752759 3.059026 2.504123 2.157277 3.051035 15 C 2.550250 2.875232 3.470710 3.015055 2.677632 16 H 3.479752 3.777124 4.283234 4.074392 3.749902 17 H 2.875984 3.404911 3.780869 2.800964 2.346411 18 H 2.746116 2.665055 3.783920 3.144502 2.571996 19 O 2.419274 2.485659 2.739685 3.815960 4.054686 20 O 2.823889 2.355577 3.320583 4.138550 4.179780 21 O 2.389095 3.313733 2.668441 1.423280 2.061195 22 H 3.225384 4.038046 3.515541 1.953874 2.345704 11 12 13 14 15 11 C 0.000000 12 H 1.090099 0.000000 13 H 1.091734 1.762537 0.000000 14 H 1.090470 1.772263 1.769870 0.000000 15 C 4.444673 4.659935 5.061686 5.033986 0.000000 16 H 5.519516 5.728472 6.139417 6.060324 1.089406 17 H 4.280082 4.675040 4.692604 4.932813 1.089066 18 H 4.374348 4.347936 4.982777 5.099804 1.088588 19 O 4.899272 4.946261 5.854398 5.078395 2.429840 20 O 5.030369 4.798505 5.991196 5.343984 2.801552 21 O 2.427294 3.370423 2.697006 2.699263 3.407771 22 H 2.547053 3.550141 2.405280 2.897976 4.102575 16 17 18 19 20 16 H 0.000000 17 H 1.766090 0.000000 18 H 1.770017 1.774670 0.000000 19 O 2.609066 3.376859 2.746162 0.000000 20 O 3.041682 3.837725 2.591478 1.296074 0.000000 21 O 4.313912 2.877023 3.905295 4.376470 5.028214 22 H 5.013163 3.407524 4.510909 5.293998 5.871824 21 22 21 O 0.000000 22 H 0.957358 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 -1.865392 2.182010 -0.522845 2 6 0 -0.955197 1.643684 -0.786413 3 1 0 -0.953857 1.465106 -1.861268 4 1 0 -0.090393 2.253209 -0.538427 5 6 0 -0.877769 0.331741 -0.029973 6 6 0 0.329940 -0.525868 -0.414346 7 1 0 0.081385 -1.559343 -0.169522 8 1 0 0.477556 -0.467623 -1.495387 9 6 0 1.642011 -0.202371 0.282584 10 1 0 1.504731 -0.321528 1.363738 11 6 0 2.744964 -1.144826 -0.172936 12 1 0 2.491093 -2.179035 0.060042 13 1 0 3.685191 -0.911109 0.330287 14 1 0 2.899073 -1.055905 -1.248793 15 6 0 -1.033398 0.525172 1.467248 16 1 0 -1.990851 0.997704 1.683589 17 1 0 -0.240112 1.175341 1.833366 18 1 0 -0.986764 -0.426636 1.993473 19 8 0 -2.083000 -0.389644 -0.524125 20 8 0 -2.265176 -1.544233 0.035823 21 8 0 1.979044 1.151768 0.002506 22 1 0 2.838081 1.339489 0.381125 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4690002 1.0495210 0.8966955 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 506.8468387143 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 = 506.8318496944 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.68D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r06.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000013 0.000334 0.000523 Ang= 0.07 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 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) = -462.051244560 A.U. after 13 cycles NFock= 13 Conv=0.63D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 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 0.000022722 -0.000015847 -0.000007813 2 6 0.000015800 0.000037501 -0.000013522 3 1 -0.000002959 0.000004980 0.000016352 4 1 -0.000007084 -0.000004588 -0.000011001 5 6 -0.000113566 -0.000066643 -0.000009532 6 6 0.000011224 -0.000026145 0.000003912 7 1 0.000004270 0.000022874 -0.000002490 8 1 0.000004430 0.000000781 0.000027717 9 6 -0.000016533 -0.000010808 -0.000025153 10 1 -0.000002862 0.000005211 -0.000028402 11 6 0.000008670 -0.000012037 -0.000004907 12 1 0.000006432 0.000025371 -0.000000497 13 1 -0.000014742 -0.000005099 -0.000008701 14 1 -0.000004918 0.000000914 0.000029021 15 6 0.000007355 0.000006010 0.000025895 16 1 0.000021255 -0.000012717 -0.000007902 17 1 -0.000022573 -0.000014890 -0.000021058 18 1 -0.000001512 0.000018972 -0.000008433 19 8 0.000100439 0.000136378 -0.000007741 20 8 -0.000017895 -0.000098884 0.000042038 21 8 0.000056663 0.000015685 0.000041108 22 1 -0.000054616 -0.000007020 -0.000028894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136378 RMS 0.000034685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108090 RMS 0.000018324 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= -2.57D-06 DEPred=-2.47D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.72D-02 DXNew= 4.6856D-01 5.1643D-02 Trust test= 1.04D+00 RLast= 1.72D-02 DXMaxT set to 2.79D-01 ITU= 1 0 1 -1 1 1 0 Eigenvalues --- 0.00328 0.00364 0.00420 0.00421 0.00461 Eigenvalues --- 0.00872 0.01184 0.03134 0.03603 0.04582 Eigenvalues --- 0.04800 0.04925 0.05579 0.05593 0.05604 Eigenvalues --- 0.05683 0.05790 0.05807 0.06696 0.07308 Eigenvalues --- 0.08223 0.08929 0.12675 0.15819 0.15990 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16009 0.16085 0.16507 0.17003 0.17517 Eigenvalues --- 0.18245 0.20273 0.22013 0.25171 0.27307 Eigenvalues --- 0.29435 0.29588 0.30566 0.31290 0.33560 Eigenvalues --- 0.33835 0.33956 0.34081 0.34127 0.34151 Eigenvalues --- 0.34182 0.34218 0.34268 0.34340 0.34645 Eigenvalues --- 0.34955 0.36215 0.39610 0.52107 0.55066 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-6.61963943D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06008 -0.05182 -0.00661 0.00617 -0.00782 Iteration 1 RMS(Cart)= 0.00029393 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05947 -0.00003 0.00000 -0.00007 -0.00007 2.05940 R2 2.05903 -0.00002 0.00000 -0.00004 -0.00004 2.05898 R3 2.05355 -0.00001 0.00001 -0.00004 -0.00003 2.05352 R4 2.86553 0.00003 -0.00002 0.00013 0.00011 2.86564 R5 2.89184 -0.00001 0.00000 0.00000 0.00001 2.89184 R6 2.86797 -0.00001 -0.00001 0.00000 -0.00001 2.86796 R7 2.81383 -0.00010 -0.00001 -0.00046 -0.00046 2.81337 R8 2.06127 -0.00002 0.00000 -0.00006 -0.00006 2.06120 R9 2.06476 -0.00003 0.00000 -0.00006 -0.00007 2.06470 R10 2.87331 -0.00003 -0.00002 -0.00006 -0.00007 2.87324 R11 2.07176 -0.00003 -0.00001 -0.00006 -0.00007 2.07169 R12 2.87352 -0.00001 -0.00001 -0.00002 -0.00003 2.87349 R13 2.68961 0.00001 0.00000 -0.00003 -0.00003 2.68958 R14 2.05999 -0.00003 0.00000 -0.00007 -0.00007 2.05992 R15 2.06308 -0.00002 0.00000 -0.00004 -0.00004 2.06304 R16 2.06069 -0.00003 0.00000 -0.00007 -0.00007 2.06062 R17 2.05868 -0.00003 0.00000 -0.00007 -0.00006 2.05861 R18 2.05804 -0.00003 0.00000 -0.00009 -0.00009 2.05795 R19 2.05713 -0.00002 0.00000 -0.00004 -0.00005 2.05709 R20 2.44923 0.00011 0.00004 0.00018 0.00022 2.44944 R21 1.80914 -0.00006 0.00000 -0.00010 -0.00010 1.80905 A1 1.89711 0.00000 0.00001 -0.00005 -0.00004 1.89707 A2 1.90964 0.00000 0.00001 0.00002 0.00003 1.90966 A3 1.92769 0.00000 0.00000 -0.00003 -0.00003 1.92766 A4 1.89238 -0.00001 0.00001 -0.00003 -0.00002 1.89235 A5 1.92862 0.00000 -0.00001 0.00002 0.00001 1.92863 A6 1.90795 0.00001 -0.00001 0.00006 0.00006 1.90801 A7 1.98217 -0.00002 -0.00004 -0.00011 -0.00015 1.98201 A8 1.95694 0.00000 -0.00003 0.00000 -0.00003 1.95691 A9 1.78470 0.00001 0.00000 0.00015 0.00015 1.78485 A10 1.98248 0.00000 0.00002 -0.00010 -0.00008 1.98239 A11 1.85868 0.00000 0.00003 0.00004 0.00007 1.85875 A12 1.88193 0.00000 0.00003 0.00006 0.00009 1.88203 A13 1.87001 0.00000 0.00002 0.00002 0.00004 1.87005 A14 1.90208 0.00001 -0.00001 0.00000 -0.00001 1.90207 A15 2.03382 -0.00002 -0.00002 -0.00004 -0.00006 2.03376 A16 1.87902 0.00000 0.00001 0.00003 0.00004 1.87906 A17 1.87061 0.00001 0.00003 0.00002 0.00006 1.87067 A18 1.90242 0.00000 -0.00003 -0.00003 -0.00006 1.90235 A19 1.89741 -0.00001 0.00001 -0.00012 -0.00012 1.89729 A20 1.93557 0.00001 0.00001 0.00002 0.00003 1.93560 A21 1.89290 0.00000 -0.00003 0.00015 0.00012 1.89303 A22 1.89534 0.00000 0.00000 -0.00004 -0.00004 1.89530 A23 1.90405 0.00000 0.00000 -0.00006 -0.00005 1.90400 A24 1.93796 0.00000 0.00001 0.00005 0.00005 1.93802 A25 1.93378 0.00000 -0.00001 -0.00001 -0.00002 1.93377 A26 1.93255 0.00000 0.00000 0.00002 0.00001 1.93256 A27 1.92572 0.00000 0.00000 -0.00002 -0.00002 1.92570 A28 1.88090 0.00000 0.00000 -0.00001 -0.00001 1.88090 A29 1.89772 0.00000 0.00001 0.00003 0.00004 1.89776 A30 1.89188 0.00000 0.00000 0.00000 0.00000 1.89188 A31 1.91911 0.00000 0.00000 -0.00002 -0.00003 1.91909 A32 1.91032 -0.00001 0.00000 -0.00009 -0.00009 1.91024 A33 1.94020 0.00001 -0.00002 0.00005 0.00003 1.94023 A34 1.89070 0.00001 0.00000 0.00002 0.00003 1.89072 A35 1.89748 0.00000 0.00000 0.00000 0.00001 1.89749 A36 1.90527 0.00001 0.00001 0.00004 0.00005 1.90532 A37 1.98447 0.00001 0.00001 0.00003 0.00003 1.98451 A38 1.89781 0.00001 -0.00002 0.00008 0.00006 1.89787 D1 3.07638 0.00000 0.00006 0.00039 0.00045 3.07682 D2 -0.93022 0.00000 0.00002 0.00015 0.00016 -0.93006 D3 1.08119 0.00000 0.00004 0.00030 0.00034 1.08154 D4 0.97658 0.00000 0.00006 0.00045 0.00051 0.97709 D5 -3.03002 0.00000 0.00002 0.00021 0.00023 -3.02979 D6 -1.01860 0.00000 0.00004 0.00037 0.00041 -1.01819 D7 -1.10476 0.00000 0.00006 0.00044 0.00050 -1.10426 D8 1.17183 0.00000 0.00002 0.00020 0.00022 1.17205 D9 -3.09994 0.00000 0.00004 0.00035 0.00040 -3.09954 D10 -2.72856 -0.00001 -0.00041 0.00001 -0.00040 -2.72896 D11 -0.70013 0.00000 -0.00039 0.00006 -0.00033 -0.70047 D12 1.46087 -0.00001 -0.00046 -0.00001 -0.00047 1.46040 D13 1.29083 0.00000 -0.00035 0.00021 -0.00014 1.29069 D14 -2.96393 0.00001 -0.00033 0.00026 -0.00007 -2.96400 D15 -0.80293 0.00000 -0.00040 0.00019 -0.00021 -0.80314 D16 -0.77798 0.00000 -0.00042 0.00016 -0.00025 -0.77824 D17 1.25045 0.00000 -0.00040 0.00021 -0.00019 1.25026 D18 -2.87173 -0.00001 -0.00047 0.00014 -0.00032 -2.87206 D19 1.02817 0.00001 0.00006 0.00039 0.00045 1.02862 D20 -1.04679 0.00001 0.00005 0.00043 0.00049 -1.04630 D21 3.13032 0.00001 0.00005 0.00041 0.00046 3.13077 D22 -2.97858 -0.00001 -0.00002 0.00015 0.00013 -2.97845 D23 1.22964 0.00000 -0.00002 0.00019 0.00017 1.22981 D24 -0.87644 -0.00001 -0.00003 0.00017 0.00014 -0.87630 D25 -0.92319 0.00000 0.00005 0.00018 0.00023 -0.92296 D26 -2.99816 0.00000 0.00005 0.00022 0.00027 -2.99789 D27 1.17895 0.00000 0.00004 0.00020 0.00024 1.17919 D28 -3.09356 -0.00001 -0.00023 0.00011 -0.00012 -3.09368 D29 1.10550 0.00000 -0.00019 0.00015 -0.00005 1.10546 D30 -1.02814 0.00000 -0.00025 0.00021 -0.00004 -1.02818 D31 1.04008 0.00000 0.00016 0.00019 0.00035 1.04043 D32 3.12268 0.00000 0.00018 0.00007 0.00025 3.12292 D33 -1.02813 0.00001 0.00017 0.00024 0.00041 -1.02772 D34 -1.05335 0.00000 0.00012 0.00017 0.00029 -1.05306 D35 1.02924 0.00000 0.00013 0.00005 0.00019 1.02943 D36 -3.12156 0.00001 0.00013 0.00022 0.00035 -3.12121 D37 -3.08227 0.00000 0.00010 0.00014 0.00024 -3.08203 D38 -0.99968 0.00000 0.00012 0.00002 0.00014 -0.99954 D39 1.13270 0.00000 0.00011 0.00019 0.00030 1.13300 D40 -1.05399 0.00000 -0.00004 0.00006 0.00002 -1.05397 D41 -3.14002 0.00000 -0.00004 0.00007 0.00003 -3.14000 D42 1.04865 0.00000 -0.00004 0.00007 0.00003 1.04868 D43 1.02985 0.00000 -0.00003 -0.00011 -0.00013 1.02971 D44 -1.05619 0.00000 -0.00003 -0.00010 -0.00013 -1.05631 D45 3.13248 0.00000 -0.00002 -0.00009 -0.00012 3.13236 D46 3.12330 0.00000 -0.00002 -0.00018 -0.00019 3.12311 D47 1.03727 0.00000 -0.00002 -0.00017 -0.00018 1.03708 D48 -1.05725 0.00000 -0.00001 -0.00016 -0.00017 -1.05743 D49 -3.06412 0.00000 0.00000 0.00009 0.00009 -3.06403 D50 1.15507 0.00000 0.00001 0.00018 0.00019 1.15526 D51 -0.93320 0.00000 0.00000 0.00024 0.00024 -0.93296 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001261 0.001800 YES RMS Displacement 0.000294 0.001200 YES Predicted change in Energy=-7.401349D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0898 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0896 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0867 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5164 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5303 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5177 -DE/DX = 0.0 ! ! R7 R(5,19) 1.489 -DE/DX = -0.0001 ! ! R8 R(6,7) 1.0908 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0926 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5205 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0963 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5206 -DE/DX = 0.0 ! ! R13 R(9,21) 1.4233 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0901 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0917 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0905 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0894 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0891 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0886 -DE/DX = 0.0 ! ! R20 R(19,20) 1.2961 -DE/DX = 0.0001 ! ! R21 R(21,22) 0.9574 -DE/DX = -0.0001 ! ! A1 A(1,2,3) 108.6966 -DE/DX = 0.0 ! ! A2 A(1,2,4) 109.4142 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.4485 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.4252 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.502 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.3178 -DE/DX = 0.0 ! ! A7 A(2,5,6) 113.5699 -DE/DX = 0.0 ! ! A8 A(2,5,15) 112.1246 -DE/DX = 0.0 ! ! A9 A(2,5,19) 102.2558 -DE/DX = 0.0 ! ! A10 A(6,5,15) 113.5875 -DE/DX = 0.0 ! ! A11 A(6,5,19) 106.4947 -DE/DX = 0.0 ! ! A12 A(15,5,19) 107.8268 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.1437 -DE/DX = 0.0 ! ! A14 A(5,6,8) 108.9814 -DE/DX = 0.0 ! ! A15 A(5,6,9) 116.5295 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.6597 -DE/DX = 0.0 ! ! A17 A(7,6,9) 107.1779 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.0004 -DE/DX = 0.0 ! ! A19 A(6,9,10) 108.7135 -DE/DX = 0.0 ! ! A20 A(6,9,11) 110.9001 -DE/DX = 0.0 ! ! A21 A(6,9,21) 108.4554 -DE/DX = 0.0 ! ! A22 A(10,9,11) 108.5953 -DE/DX = 0.0 ! ! A23 A(10,9,21) 109.094 -DE/DX = 0.0 ! ! A24 A(11,9,21) 111.0371 -DE/DX = 0.0 ! ! A25 A(9,11,12) 110.7976 -DE/DX = 0.0 ! ! A26 A(9,11,13) 110.7269 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.3356 -DE/DX = 0.0 ! ! A28 A(12,11,13) 107.7677 -DE/DX = 0.0 ! ! A29 A(12,11,14) 108.7315 -DE/DX = 0.0 ! ! A30 A(13,11,14) 108.3967 -DE/DX = 0.0 ! ! A31 A(5,15,16) 109.9572 -DE/DX = 0.0 ! ! A32 A(5,15,17) 109.4535 -DE/DX = 0.0 ! ! A33 A(5,15,18) 111.1652 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.329 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.7176 -DE/DX = 0.0 ! ! A36 A(17,15,18) 109.164 -DE/DX = 0.0 ! ! A37 A(5,19,20) 113.7019 -DE/DX = 0.0 ! ! A38 A(9,21,22) 108.7363 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 176.2634 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -53.2976 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) 61.9479 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 55.9539 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) -173.6072 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -58.3617 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) -63.2978 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) 67.1411 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) -177.6134 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -156.3351 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -40.1146 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 83.7016 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 73.9589 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -169.8205 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) -46.0043 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -44.575 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 71.6455 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -164.5383 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) 58.9099 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) -59.9767 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 179.3539 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) -170.6602 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 70.4532 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -50.2162 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -52.8951 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) -171.7816 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) 67.5489 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -177.2477 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 63.3407 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -58.9079 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 59.5923 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) 178.9162 -DE/DX = 0.0 ! ! D33 D(5,6,9,21) -58.9074 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) -60.3527 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 58.9713 -DE/DX = 0.0 ! ! D36 D(7,6,9,21) -178.8523 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -176.6013 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) -57.2774 -DE/DX = 0.0 ! ! D39 D(8,6,9,21) 64.899 -DE/DX = 0.0 ! ! D40 D(6,9,11,12) -60.389 -DE/DX = 0.0 ! ! D41 D(6,9,11,13) -179.91 -DE/DX = 0.0 ! ! D42 D(6,9,11,14) 60.083 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) 59.0059 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) -60.515 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) 179.4779 -DE/DX = 0.0 ! ! D46 D(21,9,11,12) 178.9519 -DE/DX = 0.0 ! ! D47 D(21,9,11,13) 59.4309 -DE/DX = 0.0 ! ! D48 D(21,9,11,14) -60.5762 -DE/DX = 0.0 ! ! D49 D(6,9,21,22) -175.5611 -DE/DX = 0.0 ! ! D50 D(10,9,21,22) 66.1804 -DE/DX = 0.0 ! ! D51 D(11,9,21,22) -53.4682 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.859679 2.185079 -0.522297 2 6 0 -0.949449 1.645554 -0.783278 3 1 0 -0.945341 1.466881 -1.858111 4 1 0 -0.084553 2.253980 -0.532930 5 6 0 -0.875829 0.333577 -0.026517 6 6 0 0.331837 -0.525627 -0.407447 7 1 0 0.081262 -1.558759 -0.163232 8 1 0 0.482544 -0.467666 -1.488076 9 6 0 1.642375 -0.203767 0.293115 10 1 0 1.501925 -0.322653 1.373891 11 6 0 2.745375 -1.147688 -0.159247 12 1 0 2.489517 -2.181547 0.073107 13 1 0 3.684496 -0.915144 0.346578 14 1 0 2.902600 -1.059059 -1.234677 15 6 0 -1.035386 0.527338 1.470248 16 1 0 -1.992826 1.001126 1.683877 17 1 0 -0.242284 1.176512 1.838524 18 1 0 -0.991452 -0.424484 1.996680 19 8 0 -2.080609 -0.386291 -0.523971 20 8 0 -2.265841 -1.540596 0.035562 21 8 0 1.981941 1.149910 0.013867 22 1 0 2.840159 1.336553 0.394866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089824 0.000000 3 H 1.770938 1.089590 0.000000 4 H 1.776494 1.086693 1.765385 0.000000 5 C 2.154488 1.516374 2.154982 2.137878 0.000000 6 C 3.487673 2.548916 2.775914 2.813422 1.530294 7 H 4.232316 3.422637 3.616769 3.834208 2.125006 8 H 3.668214 2.648215 2.432746 2.939603 2.150192 9 C 4.316927 3.360976 3.757008 3.115310 2.594659 10 H 4.602676 3.812670 4.431408 3.576580 2.836458 11 C 5.696109 4.673686 4.831510 4.440662 3.914701 12 H 6.191723 5.215993 5.370184 5.164012 4.202538 13 H 6.411256 5.413612 5.654209 5.002261 4.742897 14 H 5.806137 4.728317 4.644964 4.515724 4.204238 15 C 2.719890 2.517176 3.459599 2.810356 1.517665 16 H 2.507324 2.755136 3.722879 3.182041 2.149127 17 H 3.034246 2.755709 3.774084 2.609524 2.142498 18 H 3.729461 3.466264 4.294042 3.794149 2.163642 19 O 2.580844 2.339905 2.550100 3.309887 1.489015 20 O 3.789041 3.543295 3.791389 4.413616 2.334204 21 O 4.014609 3.078010 3.489089 2.405900 2.972353 22 H 4.863092 3.980532 4.407141 3.202565 3.871963 6 7 8 9 10 6 C 0.000000 7 H 1.090775 0.000000 8 H 1.092626 1.762589 0.000000 9 C 1.520490 2.116915 2.141844 0.000000 10 H 2.140904 2.430841 3.041550 1.096329 0.000000 11 C 2.504741 2.695643 2.710834 1.520601 2.139477 12 H 2.761989 2.498682 3.066369 2.162792 2.474442 13 H 3.458410 3.695597 3.717350 2.163140 2.483955 14 H 2.752759 3.059026 2.504123 2.157277 3.051035 15 C 2.550250 2.875232 3.470710 3.015055 2.677632 16 H 3.479752 3.777124 4.283234 4.074392 3.749902 17 H 2.875984 3.404911 3.780869 2.800964 2.346411 18 H 2.746116 2.665055 3.783920 3.144502 2.571996 19 O 2.419274 2.485659 2.739685 3.815960 4.054686 20 O 2.823889 2.355577 3.320583 4.138550 4.179780 21 O 2.389095 3.313733 2.668441 1.423280 2.061195 22 H 3.225384 4.038046 3.515541 1.953874 2.345704 11 12 13 14 15 11 C 0.000000 12 H 1.090099 0.000000 13 H 1.091734 1.762537 0.000000 14 H 1.090470 1.772263 1.769870 0.000000 15 C 4.444673 4.659935 5.061686 5.033986 0.000000 16 H 5.519516 5.728472 6.139417 6.060324 1.089406 17 H 4.280082 4.675040 4.692604 4.932813 1.089066 18 H 4.374348 4.347936 4.982777 5.099804 1.088588 19 O 4.899272 4.946261 5.854398 5.078395 2.429840 20 O 5.030369 4.798505 5.991196 5.343984 2.801552 21 O 2.427294 3.370423 2.697006 2.699263 3.407771 22 H 2.547053 3.550141 2.405280 2.897976 4.102575 16 17 18 19 20 16 H 0.000000 17 H 1.766090 0.000000 18 H 1.770017 1.774670 0.000000 19 O 2.609066 3.376859 2.746162 0.000000 20 O 3.041682 3.837725 2.591478 1.296074 0.000000 21 O 4.313912 2.877023 3.905295 4.376470 5.028214 22 H 5.013163 3.407524 4.510909 5.293998 5.871824 21 22 21 O 0.000000 22 H 0.957358 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 -1.865392 2.182010 -0.522845 2 6 0 -0.955197 1.643684 -0.786413 3 1 0 -0.953857 1.465106 -1.861268 4 1 0 -0.090393 2.253209 -0.538427 5 6 0 -0.877769 0.331741 -0.029973 6 6 0 0.329940 -0.525868 -0.414346 7 1 0 0.081385 -1.559343 -0.169522 8 1 0 0.477556 -0.467623 -1.495387 9 6 0 1.642011 -0.202371 0.282584 10 1 0 1.504731 -0.321528 1.363738 11 6 0 2.744964 -1.144826 -0.172936 12 1 0 2.491093 -2.179035 0.060042 13 1 0 3.685191 -0.911109 0.330287 14 1 0 2.899073 -1.055905 -1.248793 15 6 0 -1.033398 0.525172 1.467248 16 1 0 -1.990851 0.997704 1.683589 17 1 0 -0.240112 1.175341 1.833366 18 1 0 -0.986764 -0.426636 1.993473 19 8 0 -2.083000 -0.389644 -0.524125 20 8 0 -2.265176 -1.544233 0.035823 21 8 0 1.979044 1.151768 0.002506 22 1 0 2.838081 1.339489 0.381125 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4690002 1.0495210 0.8966955 ********************************************************************** 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 -- -19.36127 -19.31248 -19.26418 -10.35851 -10.35024 Alpha occ. eigenvalues -- -10.28997 -10.28596 -10.28100 -10.27522 -1.29812 Alpha occ. eigenvalues -- -1.14037 -0.98741 -0.89887 -0.85931 -0.80072 Alpha occ. eigenvalues -- -0.79660 -0.71501 -0.65861 -0.62160 -0.60427 Alpha occ. eigenvalues -- -0.59211 -0.57336 -0.54682 -0.53977 -0.51185 Alpha occ. eigenvalues -- -0.50966 -0.48464 -0.48148 -0.46865 -0.46112 Alpha occ. eigenvalues -- -0.45640 -0.43119 -0.43076 -0.41646 -0.37361 Alpha occ. eigenvalues -- -0.35591 -0.35300 Alpha virt. eigenvalues -- 0.02456 0.03529 0.03793 0.04124 0.05156 Alpha virt. eigenvalues -- 0.05295 0.05717 0.06151 0.06517 0.07470 Alpha virt. eigenvalues -- 0.07987 0.08023 0.09351 0.10185 0.10288 Alpha virt. eigenvalues -- 0.11032 0.11269 0.11969 0.12195 0.12895 Alpha virt. eigenvalues -- 0.13239 0.13483 0.13864 0.14338 0.14446 Alpha virt. eigenvalues -- 0.15082 0.15131 0.15523 0.16132 0.16889 Alpha virt. eigenvalues -- 0.17181 0.17873 0.18264 0.18378 0.19188 Alpha virt. eigenvalues -- 0.19538 0.20198 0.20922 0.21670 0.21933 Alpha virt. eigenvalues -- 0.22602 0.22948 0.23373 0.23726 0.23905 Alpha virt. eigenvalues -- 0.24496 0.24902 0.25811 0.26026 0.26765 Alpha virt. eigenvalues -- 0.27110 0.27577 0.28140 0.28573 0.28972 Alpha virt. eigenvalues -- 0.29313 0.29725 0.30045 0.30558 0.30717 Alpha virt. eigenvalues -- 0.31458 0.32392 0.33147 0.33494 0.33826 Alpha virt. eigenvalues -- 0.34519 0.34770 0.35200 0.35703 0.35795 Alpha virt. eigenvalues -- 0.36118 0.36666 0.37096 0.37417 0.37816 Alpha virt. eigenvalues -- 0.38115 0.38640 0.39080 0.40039 0.40336 Alpha virt. eigenvalues -- 0.40772 0.41136 0.41403 0.41733 0.41867 Alpha virt. eigenvalues -- 0.42614 0.42963 0.43689 0.43995 0.44094 Alpha virt. eigenvalues -- 0.44877 0.45091 0.45420 0.46073 0.46726 Alpha virt. eigenvalues -- 0.46994 0.48033 0.48163 0.48311 0.48990 Alpha virt. eigenvalues -- 0.49541 0.50197 0.50308 0.51040 0.51285 Alpha virt. eigenvalues -- 0.51814 0.52090 0.52605 0.53559 0.53825 Alpha virt. eigenvalues -- 0.54088 0.54705 0.55517 0.55743 0.56048 Alpha virt. eigenvalues -- 0.56771 0.57584 0.58257 0.58568 0.58920 Alpha virt. eigenvalues -- 0.59791 0.60642 0.61154 0.61470 0.61887 Alpha virt. eigenvalues -- 0.62403 0.63163 0.63981 0.64528 0.65008 Alpha virt. eigenvalues -- 0.65111 0.66791 0.67236 0.67651 0.68545 Alpha virt. eigenvalues -- 0.68948 0.69956 0.70483 0.71101 0.72107 Alpha virt. eigenvalues -- 0.72661 0.73009 0.73800 0.74089 0.74807 Alpha virt. eigenvalues -- 0.75450 0.75515 0.76576 0.77151 0.77993 Alpha virt. eigenvalues -- 0.78559 0.79134 0.79328 0.80552 0.81202 Alpha virt. eigenvalues -- 0.81557 0.82206 0.82826 0.83411 0.83839 Alpha virt. eigenvalues -- 0.85182 0.85392 0.86437 0.86591 0.87233 Alpha virt. eigenvalues -- 0.87255 0.88214 0.89190 0.89496 0.90145 Alpha virt. eigenvalues -- 0.90559 0.91215 0.91617 0.91946 0.92271 Alpha virt. eigenvalues -- 0.92906 0.93712 0.94280 0.94613 0.95327 Alpha virt. eigenvalues -- 0.96024 0.96502 0.96624 0.96867 0.98225 Alpha virt. eigenvalues -- 0.98695 0.98861 1.00404 1.00668 1.01925 Alpha virt. eigenvalues -- 1.02259 1.02572 1.03286 1.03444 1.04726 Alpha virt. eigenvalues -- 1.05686 1.05711 1.06920 1.07249 1.07797 Alpha virt. eigenvalues -- 1.08955 1.09406 1.09471 1.10210 1.10888 Alpha virt. eigenvalues -- 1.11223 1.11545 1.13125 1.13539 1.13637 Alpha virt. eigenvalues -- 1.14459 1.15417 1.16139 1.16362 1.16945 Alpha virt. eigenvalues -- 1.17380 1.18578 1.19526 1.19720 1.19843 Alpha virt. eigenvalues -- 1.20889 1.21886 1.22820 1.23418 1.23955 Alpha virt. eigenvalues -- 1.24816 1.25354 1.26050 1.26723 1.27791 Alpha virt. eigenvalues -- 1.28827 1.28911 1.31154 1.31620 1.31937 Alpha virt. eigenvalues -- 1.33380 1.33846 1.34387 1.34969 1.35753 Alpha virt. eigenvalues -- 1.36155 1.37404 1.38153 1.38782 1.39457 Alpha virt. eigenvalues -- 1.40068 1.41239 1.41886 1.42034 1.42818 Alpha virt. eigenvalues -- 1.43423 1.44108 1.44811 1.45278 1.46063 Alpha virt. eigenvalues -- 1.47544 1.48300 1.48862 1.50373 1.50812 Alpha virt. eigenvalues -- 1.51544 1.52114 1.52458 1.52655 1.53511 Alpha virt. eigenvalues -- 1.54404 1.54672 1.55318 1.56208 1.57229 Alpha virt. eigenvalues -- 1.57853 1.58062 1.59550 1.60563 1.60848 Alpha virt. eigenvalues -- 1.61516 1.62108 1.62459 1.63236 1.63923 Alpha virt. eigenvalues -- 1.64268 1.64939 1.65309 1.65992 1.66355 Alpha virt. eigenvalues -- 1.67673 1.68068 1.68669 1.69301 1.69913 Alpha virt. eigenvalues -- 1.70695 1.71464 1.72096 1.73159 1.74308 Alpha virt. eigenvalues -- 1.74663 1.75396 1.76348 1.76742 1.77967 Alpha virt. eigenvalues -- 1.78248 1.78656 1.79152 1.80067 1.80951 Alpha virt. eigenvalues -- 1.81587 1.82605 1.83850 1.84350 1.84807 Alpha virt. eigenvalues -- 1.85680 1.86331 1.87238 1.88668 1.89106 Alpha virt. eigenvalues -- 1.89558 1.90948 1.91885 1.92631 1.93404 Alpha virt. eigenvalues -- 1.95291 1.95807 1.96702 1.97391 1.97695 Alpha virt. eigenvalues -- 1.99937 2.00865 2.01168 2.01975 2.02498 Alpha virt. eigenvalues -- 2.03720 2.04130 2.04758 2.05725 2.07213 Alpha virt. eigenvalues -- 2.08058 2.08318 2.09176 2.10770 2.11185 Alpha virt. eigenvalues -- 2.11731 2.12508 2.13705 2.14551 2.15305 Alpha virt. eigenvalues -- 2.16034 2.17673 2.18270 2.19594 2.21031 Alpha virt. eigenvalues -- 2.22046 2.22477 2.22784 2.23378 2.24055 Alpha virt. eigenvalues -- 2.26266 2.27106 2.28084 2.29887 2.30247 Alpha virt. eigenvalues -- 2.31704 2.32573 2.34051 2.35376 2.35819 Alpha virt. eigenvalues -- 2.36663 2.37486 2.38372 2.39145 2.39354 Alpha virt. eigenvalues -- 2.42017 2.42636 2.44782 2.45968 2.47807 Alpha virt. eigenvalues -- 2.48972 2.51424 2.54951 2.56870 2.57437 Alpha virt. eigenvalues -- 2.58660 2.59649 2.59934 2.61151 2.62110 Alpha virt. eigenvalues -- 2.65413 2.65997 2.67104 2.69514 2.70382 Alpha virt. eigenvalues -- 2.73171 2.76382 2.77049 2.79315 2.81128 Alpha virt. eigenvalues -- 2.82948 2.84788 2.87559 2.88837 2.90870 Alpha virt. eigenvalues -- 2.93421 2.95943 2.96846 2.97190 2.97967 Alpha virt. eigenvalues -- 3.01238 3.03648 3.06861 3.07434 3.09950 Alpha virt. eigenvalues -- 3.14377 3.15323 3.17108 3.17549 3.20324 Alpha virt. eigenvalues -- 3.24247 3.26741 3.28017 3.28811 3.30137 Alpha virt. eigenvalues -- 3.30537 3.31749 3.34525 3.34728 3.35966 Alpha virt. eigenvalues -- 3.38553 3.40834 3.41930 3.43413 3.44259 Alpha virt. eigenvalues -- 3.46351 3.47359 3.47857 3.48566 3.49726 Alpha virt. eigenvalues -- 3.50474 3.51561 3.52208 3.53534 3.55194 Alpha virt. eigenvalues -- 3.55916 3.57245 3.58422 3.59451 3.59848 Alpha virt. eigenvalues -- 3.61479 3.62455 3.62983 3.64025 3.64650 Alpha virt. eigenvalues -- 3.65544 3.67594 3.67786 3.69262 3.69659 Alpha virt. eigenvalues -- 3.70422 3.72149 3.73357 3.73796 3.75409 Alpha virt. eigenvalues -- 3.76425 3.77775 3.79189 3.79398 3.79945 Alpha virt. eigenvalues -- 3.80806 3.82695 3.83414 3.84898 3.86939 Alpha virt. eigenvalues -- 3.88321 3.88873 3.90419 3.90826 3.92176 Alpha virt. eigenvalues -- 3.92863 3.94049 3.95471 3.96752 3.98816 Alpha virt. eigenvalues -- 3.99434 4.00862 4.02102 4.02627 4.04253 Alpha virt. eigenvalues -- 4.05043 4.06390 4.07261 4.07747 4.08568 Alpha virt. eigenvalues -- 4.09399 4.10664 4.11286 4.12832 4.13868 Alpha virt. eigenvalues -- 4.15274 4.15533 4.17611 4.18704 4.20851 Alpha virt. eigenvalues -- 4.22451 4.23296 4.24889 4.25512 4.26797 Alpha virt. eigenvalues -- 4.28584 4.30430 4.31993 4.32583 4.32968 Alpha virt. eigenvalues -- 4.36323 4.37256 4.38456 4.41000 4.43494 Alpha virt. eigenvalues -- 4.46089 4.46777 4.47910 4.49166 4.50206 Alpha virt. eigenvalues -- 4.50639 4.51336 4.53589 4.54501 4.55309 Alpha virt. eigenvalues -- 4.56808 4.58592 4.58875 4.61115 4.61605 Alpha virt. eigenvalues -- 4.62093 4.63795 4.64319 4.65177 4.68325 Alpha virt. eigenvalues -- 4.68568 4.69786 4.71400 4.72361 4.75008 Alpha virt. eigenvalues -- 4.75205 4.77189 4.78638 4.80362 4.81564 Alpha virt. eigenvalues -- 4.84237 4.84632 4.85810 4.86960 4.89172 Alpha virt. eigenvalues -- 4.90333 4.91548 4.93409 4.94896 4.95095 Alpha virt. eigenvalues -- 4.96866 4.98401 5.00962 5.02490 5.03529 Alpha virt. eigenvalues -- 5.04397 5.05936 5.08108 5.09393 5.11084 Alpha virt. eigenvalues -- 5.12028 5.13746 5.15062 5.15781 5.16932 Alpha virt. eigenvalues -- 5.17843 5.19871 5.21406 5.22735 5.23986 Alpha virt. eigenvalues -- 5.24314 5.26747 5.27284 5.28945 5.30242 Alpha virt. eigenvalues -- 5.30795 5.33425 5.35100 5.36824 5.37624 Alpha virt. eigenvalues -- 5.39758 5.42031 5.43401 5.46247 5.47050 Alpha virt. eigenvalues -- 5.49509 5.50221 5.52759 5.55015 5.55820 Alpha virt. eigenvalues -- 5.57007 5.60022 5.60801 5.62111 5.64531 Alpha virt. eigenvalues -- 5.67416 5.70298 5.73411 5.80851 5.82077 Alpha virt. eigenvalues -- 5.85567 5.87023 5.89012 5.89483 5.93373 Alpha virt. eigenvalues -- 5.93619 5.95747 5.95834 5.97319 6.00721 Alpha virt. eigenvalues -- 6.02815 6.03736 6.05043 6.07185 6.11275 Alpha virt. eigenvalues -- 6.13362 6.14457 6.26446 6.28949 6.32614 Alpha virt. eigenvalues -- 6.36585 6.40739 6.43945 6.47292 6.52660 Alpha virt. eigenvalues -- 6.55341 6.58107 6.58364 6.61253 6.64537 Alpha virt. eigenvalues -- 6.65352 6.67168 6.67382 6.68395 6.69615 Alpha virt. eigenvalues -- 6.74295 6.75616 6.76558 6.80690 6.83213 Alpha virt. eigenvalues -- 6.87107 6.93927 6.99659 7.01511 7.06889 Alpha virt. eigenvalues -- 7.07879 7.18649 7.21562 7.21720 7.22533 Alpha virt. eigenvalues -- 7.28494 7.35996 7.36949 7.43127 7.47455 Alpha virt. eigenvalues -- 7.51524 7.65939 7.84988 7.93162 8.02913 Alpha virt. eigenvalues -- 8.30635 8.41588 13.76074 15.79889 16.26739 Alpha virt. eigenvalues -- 17.55937 17.76518 18.09600 18.18434 18.76188 Alpha virt. eigenvalues -- 19.84565 Beta occ. eigenvalues -- -19.35210 -19.29587 -19.26418 -10.35885 -10.35025 Beta occ. eigenvalues -- -10.28977 -10.28595 -10.28082 -10.27522 -1.26930 Beta occ. eigenvalues -- -1.14036 -0.96683 -0.89007 -0.84671 -0.79971 Beta occ. eigenvalues -- -0.79539 -0.71254 -0.65065 -0.62142 -0.59488 Beta occ. eigenvalues -- -0.56568 -0.56364 -0.54409 -0.51140 -0.50725 Beta occ. eigenvalues -- -0.50323 -0.48025 -0.47592 -0.46558 -0.46017 Beta occ. eigenvalues -- -0.45321 -0.42992 -0.42102 -0.41054 -0.37300 Beta occ. eigenvalues -- -0.33690 Beta virt. eigenvalues -- -0.02225 0.02461 0.03541 0.03790 0.04148 Beta virt. eigenvalues -- 0.05164 0.05310 0.05733 0.06194 0.06563 Beta virt. eigenvalues -- 0.07483 0.07989 0.08072 0.09400 0.10199 Beta virt. eigenvalues -- 0.10311 0.11046 0.11283 0.11984 0.12237 Beta virt. eigenvalues -- 0.12972 0.13325 0.13523 0.13860 0.14363 Beta virt. eigenvalues -- 0.14484 0.15114 0.15226 0.15534 0.16160 Beta virt. eigenvalues -- 0.17014 0.17252 0.17926 0.18291 0.18451 Beta virt. eigenvalues -- 0.19247 0.19552 0.20237 0.20986 0.21810 Beta virt. eigenvalues -- 0.22037 0.22642 0.23148 0.23507 0.23831 Beta virt. eigenvalues -- 0.24142 0.24755 0.24954 0.25853 0.26200 Beta virt. eigenvalues -- 0.26974 0.27135 0.27674 0.28195 0.28723 Beta virt. eigenvalues -- 0.29138 0.29420 0.29892 0.30082 0.30655 Beta virt. eigenvalues -- 0.30823 0.31748 0.32437 0.33144 0.33519 Beta virt. eigenvalues -- 0.33859 0.34574 0.34836 0.35231 0.35722 Beta virt. eigenvalues -- 0.35795 0.36136 0.36682 0.37111 0.37472 Beta virt. eigenvalues -- 0.37826 0.38164 0.38671 0.39111 0.40065 Beta virt. eigenvalues -- 0.40339 0.40809 0.41140 0.41431 0.41758 Beta virt. eigenvalues -- 0.41926 0.42622 0.42994 0.43707 0.44033 Beta virt. eigenvalues -- 0.44130 0.44893 0.45107 0.45504 0.46105 Beta virt. eigenvalues -- 0.46751 0.47014 0.48041 0.48175 0.48380 Beta virt. eigenvalues -- 0.49005 0.49573 0.50202 0.50310 0.51062 Beta virt. eigenvalues -- 0.51352 0.51825 0.52100 0.52635 0.53591 Beta virt. eigenvalues -- 0.53828 0.54110 0.54716 0.55556 0.55773 Beta virt. eigenvalues -- 0.56095 0.56793 0.57601 0.58264 0.58595 Beta virt. eigenvalues -- 0.58935 0.59828 0.60752 0.61188 0.61471 Beta virt. eigenvalues -- 0.61943 0.62436 0.63172 0.63988 0.64620 Beta virt. eigenvalues -- 0.65098 0.65148 0.66849 0.67301 0.67691 Beta virt. eigenvalues -- 0.68660 0.69013 0.69970 0.70513 0.71156 Beta virt. eigenvalues -- 0.72245 0.72722 0.73130 0.73846 0.74155 Beta virt. eigenvalues -- 0.74844 0.75479 0.75601 0.76588 0.77238 Beta virt. eigenvalues -- 0.78231 0.78614 0.79218 0.79375 0.80586 Beta virt. eigenvalues -- 0.81349 0.81596 0.82287 0.82888 0.83471 Beta virt. eigenvalues -- 0.83885 0.85268 0.85427 0.86507 0.86724 Beta virt. eigenvalues -- 0.87308 0.87326 0.88239 0.89205 0.89537 Beta virt. eigenvalues -- 0.90232 0.90627 0.91237 0.91683 0.91988 Beta virt. eigenvalues -- 0.92275 0.93070 0.93760 0.94365 0.94762 Beta virt. eigenvalues -- 0.95408 0.96111 0.96622 0.96714 0.96987 Beta virt. eigenvalues -- 0.98261 0.98751 0.98879 1.00466 1.00784 Beta virt. eigenvalues -- 1.01985 1.02308 1.02672 1.03479 1.03523 Beta virt. eigenvalues -- 1.04896 1.05719 1.05754 1.06999 1.07337 Beta virt. eigenvalues -- 1.07825 1.08986 1.09430 1.09548 1.10291 Beta virt. eigenvalues -- 1.10935 1.11300 1.11643 1.13183 1.13570 Beta virt. eigenvalues -- 1.13682 1.14489 1.15479 1.16153 1.16405 Beta virt. eigenvalues -- 1.17013 1.17396 1.18584 1.19563 1.19723 Beta virt. eigenvalues -- 1.19885 1.20895 1.21910 1.22828 1.23441 Beta virt. eigenvalues -- 1.24062 1.24858 1.25381 1.26103 1.26801 Beta virt. eigenvalues -- 1.27841 1.28902 1.28973 1.31203 1.31677 Beta virt. eigenvalues -- 1.31972 1.33429 1.33872 1.34398 1.35111 Beta virt. eigenvalues -- 1.35817 1.36221 1.37434 1.38186 1.38869 Beta virt. eigenvalues -- 1.39533 1.40099 1.41292 1.41918 1.42087 Beta virt. eigenvalues -- 1.43101 1.43526 1.44287 1.44924 1.45315 Beta virt. eigenvalues -- 1.46139 1.47686 1.48334 1.49235 1.50557 Beta virt. eigenvalues -- 1.50868 1.51593 1.52164 1.52531 1.52703 Beta virt. eigenvalues -- 1.53582 1.54442 1.54713 1.55359 1.56244 Beta virt. eigenvalues -- 1.57260 1.57926 1.58084 1.59606 1.60643 Beta virt. eigenvalues -- 1.60930 1.61546 1.62147 1.62540 1.63292 Beta virt. eigenvalues -- 1.63952 1.64354 1.64985 1.65381 1.66042 Beta virt. eigenvalues -- 1.66447 1.67700 1.68120 1.68713 1.69324 Beta virt. eigenvalues -- 1.70039 1.70781 1.71493 1.72159 1.73208 Beta virt. eigenvalues -- 1.74334 1.74880 1.75505 1.76425 1.76838 Beta virt. eigenvalues -- 1.78042 1.78311 1.78728 1.79245 1.80116 Beta virt. eigenvalues -- 1.81024 1.81663 1.82648 1.83903 1.84463 Beta virt. eigenvalues -- 1.84870 1.85703 1.86380 1.87296 1.88759 Beta virt. eigenvalues -- 1.89151 1.89654 1.91156 1.92011 1.92686 Beta virt. eigenvalues -- 1.93516 1.95386 1.95907 1.96793 1.97486 Beta virt. eigenvalues -- 1.97901 2.00020 2.00964 2.01262 2.02141 Beta virt. eigenvalues -- 2.02726 2.03932 2.04266 2.05024 2.05987 Beta virt. eigenvalues -- 2.07309 2.08153 2.08477 2.09257 2.10954 Beta virt. eigenvalues -- 2.11516 2.11913 2.12642 2.14032 2.14646 Beta virt. eigenvalues -- 2.15454 2.16236 2.18065 2.18481 2.20086 Beta virt. eigenvalues -- 2.21571 2.22189 2.22905 2.23000 2.23644 Beta virt. eigenvalues -- 2.24584 2.26554 2.27540 2.28202 2.30324 Beta virt. eigenvalues -- 2.30667 2.32267 2.32847 2.34466 2.35692 Beta virt. eigenvalues -- 2.36124 2.36817 2.37698 2.38740 2.39316 Beta virt. eigenvalues -- 2.39707 2.42207 2.42832 2.44900 2.46094 Beta virt. eigenvalues -- 2.47966 2.49179 2.51762 2.55074 2.56985 Beta virt. eigenvalues -- 2.57722 2.59015 2.59894 2.60253 2.61351 Beta virt. eigenvalues -- 2.62358 2.65779 2.66403 2.67469 2.69828 Beta virt. eigenvalues -- 2.70725 2.73521 2.76470 2.77302 2.79494 Beta virt. eigenvalues -- 2.81429 2.83046 2.84967 2.87789 2.89083 Beta virt. eigenvalues -- 2.91060 2.93818 2.96054 2.97103 2.97445 Beta virt. eigenvalues -- 2.98185 3.01327 3.03813 3.07099 3.07723 Beta virt. eigenvalues -- 3.10273 3.14484 3.15749 3.17342 3.17697 Beta virt. eigenvalues -- 3.20372 3.24758 3.26801 3.28288 3.28953 Beta virt. eigenvalues -- 3.30208 3.30774 3.32699 3.34701 3.34928 Beta virt. eigenvalues -- 3.36042 3.38677 3.40914 3.42064 3.43725 Beta virt. eigenvalues -- 3.44313 3.46371 3.47443 3.47914 3.48598 Beta virt. eigenvalues -- 3.49941 3.50524 3.51614 3.52376 3.53768 Beta virt. eigenvalues -- 3.55225 3.55982 3.57359 3.58460 3.59501 Beta virt. eigenvalues -- 3.59938 3.61529 3.62490 3.63020 3.64148 Beta virt. eigenvalues -- 3.64795 3.65578 3.67615 3.67967 3.69296 Beta virt. eigenvalues -- 3.69715 3.70440 3.72217 3.73432 3.73819 Beta virt. eigenvalues -- 3.75446 3.76452 3.77889 3.79268 3.79451 Beta virt. eigenvalues -- 3.79970 3.80868 3.82729 3.83449 3.84928 Beta virt. eigenvalues -- 3.87020 3.88391 3.88924 3.90458 3.90871 Beta virt. eigenvalues -- 3.92213 3.92896 3.94112 3.95510 3.96821 Beta virt. eigenvalues -- 3.98886 3.99475 4.00900 4.02223 4.02707 Beta virt. eigenvalues -- 4.04319 4.05121 4.06412 4.07309 4.07825 Beta virt. eigenvalues -- 4.08616 4.09494 4.10747 4.11363 4.13021 Beta virt. eigenvalues -- 4.13895 4.15334 4.15616 4.17739 4.18734 Beta virt. eigenvalues -- 4.20930 4.22481 4.23376 4.24941 4.25568 Beta virt. eigenvalues -- 4.26896 4.28674 4.30620 4.32078 4.32661 Beta virt. eigenvalues -- 4.33022 4.36419 4.37525 4.38505 4.41041 Beta virt. eigenvalues -- 4.43548 4.46390 4.47060 4.48002 4.49426 Beta virt. eigenvalues -- 4.50242 4.50866 4.51412 4.53651 4.54546 Beta virt. eigenvalues -- 4.55910 4.56852 4.58732 4.58929 4.61521 Beta virt. eigenvalues -- 4.62041 4.62280 4.63940 4.64942 4.65364 Beta virt. eigenvalues -- 4.68444 4.68673 4.70001 4.71739 4.73167 Beta virt. eigenvalues -- 4.75133 4.75461 4.77861 4.78752 4.80601 Beta virt. eigenvalues -- 4.81806 4.84523 4.84738 4.86041 4.87279 Beta virt. eigenvalues -- 4.89222 4.90508 4.91749 4.93662 4.94950 Beta virt. eigenvalues -- 4.95247 4.96994 4.98667 5.01087 5.02674 Beta virt. eigenvalues -- 5.03647 5.04435 5.06000 5.08234 5.09566 Beta virt. eigenvalues -- 5.11219 5.12211 5.13787 5.15073 5.15797 Beta virt. eigenvalues -- 5.17118 5.17930 5.19932 5.21444 5.22771 Beta virt. eigenvalues -- 5.24073 5.24351 5.26786 5.27348 5.28979 Beta virt. eigenvalues -- 5.30329 5.30941 5.33479 5.35177 5.36846 Beta virt. eigenvalues -- 5.37653 5.39787 5.42073 5.43418 5.46269 Beta virt. eigenvalues -- 5.47080 5.49570 5.50238 5.52826 5.55123 Beta virt. eigenvalues -- 5.55870 5.57140 5.60084 5.60854 5.62194 Beta virt. eigenvalues -- 5.64610 5.67486 5.70329 5.73531 5.81208 Beta virt. eigenvalues -- 5.82566 5.85642 5.87275 5.89165 5.89616 Beta virt. eigenvalues -- 5.93494 5.93889 5.95844 5.95986 5.97453 Beta virt. eigenvalues -- 6.01226 6.02905 6.04619 6.06680 6.07256 Beta virt. eigenvalues -- 6.11414 6.14266 6.15146 6.27548 6.32526 Beta virt. eigenvalues -- 6.35260 6.38240 6.42159 6.44134 6.47488 Beta virt. eigenvalues -- 6.53069 6.56831 6.58739 6.59093 6.62667 Beta virt. eigenvalues -- 6.64708 6.66189 6.68017 6.68357 6.69695 Beta virt. eigenvalues -- 6.70849 6.74944 6.76828 6.77294 6.80751 Beta virt. eigenvalues -- 6.88541 6.91946 6.95447 7.00308 7.05308 Beta virt. eigenvalues -- 7.07856 7.09324 7.18849 7.21946 7.23588 Beta virt. eigenvalues -- 7.25843 7.29670 7.36223 7.39625 7.44605 Beta virt. eigenvalues -- 7.47460 7.54617 7.66018 7.86088 7.93200 Beta virt. eigenvalues -- 8.04163 8.30640 8.42608 13.78862 15.81288 Beta virt. eigenvalues -- 16.26740 17.55943 17.76519 18.09603 18.18443 Beta virt. eigenvalues -- 18.76214 19.84596 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.413545 0.465192 0.025039 -0.022505 -0.043421 -0.024364 2 C 0.465192 6.842829 0.502326 0.316260 -0.541528 -0.137304 3 H 0.025039 0.502326 0.421736 -0.031313 -0.051661 -0.086683 4 H -0.022505 0.316260 -0.031313 0.389682 -0.104965 0.036276 5 C -0.043421 -0.541528 -0.051661 -0.104965 7.648300 -0.932861 6 C -0.024364 -0.137304 -0.086683 0.036276 -0.932861 7.095756 7 H -0.003447 0.003840 -0.005962 0.007528 -0.262280 0.576570 8 H -0.009637 -0.097965 -0.040477 0.016747 -0.162716 0.364069 9 C -0.001607 -0.022834 0.008026 -0.014359 0.141312 -0.314806 10 H -0.002385 -0.011831 0.000098 0.002424 0.057310 -0.127043 11 C 0.001433 -0.001064 0.000581 -0.002527 0.046977 0.036024 12 H 0.000168 0.000160 0.000349 -0.000289 0.012325 -0.020758 13 H 0.000033 0.000172 -0.000006 -0.000227 -0.000001 -0.002839 14 H 0.000120 -0.000055 0.000402 -0.000868 0.007681 -0.008972 15 C -0.027557 -0.007179 0.010132 0.006713 -0.640371 -0.017747 16 H -0.030200 -0.023165 -0.007095 0.010132 -0.228769 0.046672 17 H -0.000054 -0.029351 -0.002704 0.001109 0.056555 -0.000726 18 H 0.005527 0.026077 0.004239 -0.004364 -0.010214 -0.077019 19 O 0.032653 0.013159 0.022520 0.000998 -0.553658 0.181059 20 O -0.005068 0.001340 -0.006024 0.000711 -0.147594 0.084532 21 O -0.002902 -0.011456 -0.007675 0.012942 -0.076880 0.046955 22 H 0.000102 0.002160 0.001142 -0.005469 0.011122 -0.023421 7 8 9 10 11 12 1 H -0.003447 -0.009637 -0.001607 -0.002385 0.001433 0.000168 2 C 0.003840 -0.097965 -0.022834 -0.011831 -0.001064 0.000160 3 H -0.005962 -0.040477 0.008026 0.000098 0.000581 0.000349 4 H 0.007528 0.016747 -0.014359 0.002424 -0.002527 -0.000289 5 C -0.262280 -0.162716 0.141312 0.057310 0.046977 0.012325 6 C 0.576570 0.364069 -0.314806 -0.127043 0.036024 -0.020758 7 H 0.546888 0.024302 -0.095582 -0.027351 0.003364 -0.011803 8 H 0.024302 0.603102 0.023870 0.031576 -0.046247 -0.016173 9 C -0.095582 0.023870 5.542990 0.545452 -0.390475 -0.001491 10 H -0.027351 0.031576 0.545452 0.555294 -0.113158 -0.009638 11 C 0.003364 -0.046247 -0.390475 -0.113158 6.394117 0.427404 12 H -0.011803 -0.016173 -0.001491 -0.009638 0.427404 0.340865 13 H 0.000622 -0.004097 -0.033836 -0.010263 0.432886 0.010491 14 H -0.005370 -0.018707 -0.039635 -0.007806 0.410479 0.011316 15 C -0.061766 -0.002237 0.002546 -0.010113 -0.006413 0.003836 16 H 0.004572 0.005369 -0.000770 0.011731 -0.002166 -0.000361 17 H 0.005032 0.007383 -0.018973 -0.018044 -0.000534 -0.000058 18 H -0.033474 -0.007492 0.015783 -0.000244 0.005040 0.001299 19 O 0.049510 0.032583 0.001389 0.003218 -0.009695 -0.000796 20 O -0.029737 -0.014034 -0.021751 -0.009020 0.004599 0.000316 21 O 0.016004 -0.016720 -0.090489 -0.050440 0.037833 0.001457 22 H -0.002505 -0.002355 0.027555 0.017563 -0.003971 -0.000794 13 14 15 16 17 18 1 H 0.000033 0.000120 -0.027557 -0.030200 -0.000054 0.005527 2 C 0.000172 -0.000055 -0.007179 -0.023165 -0.029351 0.026077 3 H -0.000006 0.000402 0.010132 -0.007095 -0.002704 0.004239 4 H -0.000227 -0.000868 0.006713 0.010132 0.001109 -0.004364 5 C -0.000001 0.007681 -0.640371 -0.228769 0.056555 -0.010214 6 C -0.002839 -0.008972 -0.017747 0.046672 -0.000726 -0.077019 7 H 0.000622 -0.005370 -0.061766 0.004572 0.005032 -0.033474 8 H -0.004097 -0.018707 -0.002237 0.005369 0.007383 -0.007492 9 C -0.033836 -0.039635 0.002546 -0.000770 -0.018973 0.015783 10 H -0.010263 -0.007806 -0.010113 0.011731 -0.018044 -0.000244 11 C 0.432886 0.410479 -0.006413 -0.002166 -0.000534 0.005040 12 H 0.010491 0.011316 0.003836 -0.000361 -0.000058 0.001299 13 H 0.349061 -0.009564 0.000917 0.000036 -0.000388 0.000165 14 H -0.009564 0.383824 -0.000304 -0.000213 -0.000481 0.000700 15 C 0.000917 -0.000304 6.694960 0.557622 0.294557 0.385943 16 H 0.000036 -0.000213 0.557622 0.592590 -0.054610 -0.045712 17 H -0.000388 -0.000481 0.294557 -0.054610 0.426356 -0.007229 18 H 0.000165 0.000700 0.385943 -0.045712 -0.007229 0.400495 19 O -0.000443 -0.001469 0.066263 0.001739 -0.003490 0.002322 20 O 0.000453 0.000637 0.037205 0.001627 -0.001162 0.017912 21 O -0.001653 0.013485 0.015312 0.001545 0.018538 -0.003139 22 H -0.000034 0.005288 -0.003399 0.000738 -0.003732 -0.000614 19 20 21 22 1 H 0.032653 -0.005068 -0.002902 0.000102 2 C 0.013159 0.001340 -0.011456 0.002160 3 H 0.022520 -0.006024 -0.007675 0.001142 4 H 0.000998 0.000711 0.012942 -0.005469 5 C -0.553658 -0.147594 -0.076880 0.011122 6 C 0.181059 0.084532 0.046955 -0.023421 7 H 0.049510 -0.029737 0.016004 -0.002505 8 H 0.032583 -0.014034 -0.016720 -0.002355 9 C 0.001389 -0.021751 -0.090489 0.027555 10 H 0.003218 -0.009020 -0.050440 0.017563 11 C -0.009695 0.004599 0.037833 -0.003971 12 H -0.000796 0.000316 0.001457 -0.000794 13 H -0.000443 0.000453 -0.001653 -0.000034 14 H -0.001469 0.000637 0.013485 0.005288 15 C 0.066263 0.037205 0.015312 -0.003399 16 H 0.001739 0.001627 0.001545 0.000738 17 H -0.003490 -0.001162 0.018538 -0.003732 18 H 0.002322 0.017912 -0.003139 -0.000614 19 O 8.779300 -0.304866 0.007208 -0.000256 20 O -0.304866 8.814261 0.000077 0.000299 21 O 0.007208 0.000077 8.456683 0.181905 22 H -0.000256 0.000299 0.181905 0.768772 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.003646 0.004310 -0.005292 0.002208 -0.007732 0.004242 2 C 0.004310 0.011427 -0.001098 -0.002921 0.000497 -0.000074 3 H -0.005292 -0.001098 -0.000012 0.004430 -0.002579 -0.000114 4 H 0.002208 -0.002921 0.004430 -0.004843 0.004551 -0.006970 5 C -0.007732 0.000497 -0.002579 0.004551 -0.088093 0.050516 6 C 0.004242 -0.000074 -0.000114 -0.006970 0.050516 0.034145 7 H -0.000524 -0.002269 0.001520 -0.000385 0.009266 -0.052373 8 H -0.001006 -0.001956 0.002162 0.000448 -0.007796 -0.035889 9 C -0.001811 -0.001288 0.000499 0.002027 -0.009631 -0.008716 10 H -0.000140 -0.000376 0.000001 -0.000063 -0.000107 0.011101 11 C 0.000329 0.000851 -0.000351 -0.000331 -0.001039 0.013141 12 H 0.000045 0.000322 -0.000036 -0.000005 -0.000426 0.001139 13 H 0.000021 0.000002 -0.000010 -0.000037 -0.000348 0.002041 14 H -0.000024 -0.000212 -0.000030 -0.000016 0.000735 0.001184 15 C 0.000618 -0.004685 -0.001261 0.001646 0.018298 0.026341 16 H 0.002487 0.001174 -0.000319 -0.000545 -0.003512 0.006825 17 H -0.002519 -0.001863 0.001058 -0.000520 0.004496 -0.019036 18 H 0.000585 0.001480 -0.000336 0.000318 -0.003632 0.009811 19 O 0.001926 0.006904 0.000762 0.000844 -0.009248 -0.033059 20 O -0.000397 -0.000030 -0.000017 -0.000009 0.040756 0.009185 21 O -0.000077 -0.000618 0.000155 -0.000114 0.001194 -0.004020 22 H -0.000001 -0.000057 -0.000078 0.000024 0.000087 0.000471 7 8 9 10 11 12 1 H -0.000524 -0.001006 -0.001811 -0.000140 0.000329 0.000045 2 C -0.002269 -0.001956 -0.001288 -0.000376 0.000851 0.000322 3 H 0.001520 0.002162 0.000499 0.000001 -0.000351 -0.000036 4 H -0.000385 0.000448 0.002027 -0.000063 -0.000331 -0.000005 5 C 0.009266 -0.007796 -0.009631 -0.000107 -0.001039 -0.000426 6 C -0.052373 -0.035889 -0.008716 0.011101 0.013141 0.001139 7 H 0.012546 0.014189 0.021101 -0.000974 -0.006096 -0.000075 8 H 0.014189 0.022708 0.012837 -0.000087 -0.005913 -0.000166 9 C 0.021101 0.012837 0.002094 -0.005064 -0.006068 -0.000884 10 H -0.000974 -0.000087 -0.005064 -0.002111 -0.000033 -0.000325 11 C -0.006096 -0.005913 -0.006068 -0.000033 0.004234 -0.000077 12 H -0.000075 -0.000166 -0.000884 -0.000325 -0.000077 0.000410 13 H -0.000328 -0.000158 -0.001873 0.000028 0.000654 -0.000481 14 H -0.002310 -0.002575 -0.001360 0.000722 0.001342 0.000154 15 C 0.005560 -0.000003 -0.010984 -0.002839 0.000589 0.000320 16 H -0.001390 -0.000397 -0.002857 -0.000436 0.000399 0.000084 17 H 0.003084 0.000843 0.009768 -0.000194 -0.001084 -0.000223 18 H -0.002382 -0.000913 -0.004705 -0.000269 0.000725 0.000288 19 O 0.009204 0.015263 0.006615 -0.000334 -0.002135 -0.000185 20 O -0.017788 -0.008953 -0.003272 0.000943 0.001994 0.000172 21 O 0.001498 0.001282 0.002388 -0.000891 -0.000782 -0.000035 22 H -0.000514 -0.000519 -0.001221 0.001389 0.000216 -0.000031 13 14 15 16 17 18 1 H 0.000021 -0.000024 0.000618 0.002487 -0.002519 0.000585 2 C 0.000002 -0.000212 -0.004685 0.001174 -0.001863 0.001480 3 H -0.000010 -0.000030 -0.001261 -0.000319 0.001058 -0.000336 4 H -0.000037 -0.000016 0.001646 -0.000545 -0.000520 0.000318 5 C -0.000348 0.000735 0.018298 -0.003512 0.004496 -0.003632 6 C 0.002041 0.001184 0.026341 0.006825 -0.019036 0.009811 7 H -0.000328 -0.002310 0.005560 -0.001390 0.003084 -0.002382 8 H -0.000158 -0.002575 -0.000003 -0.000397 0.000843 -0.000913 9 C -0.001873 -0.001360 -0.010984 -0.002857 0.009768 -0.004705 10 H 0.000028 0.000722 -0.002839 -0.000436 -0.000194 -0.000269 11 C 0.000654 0.001342 0.000589 0.000399 -0.001084 0.000725 12 H -0.000481 0.000154 0.000320 0.000084 -0.000223 0.000288 13 H 0.000522 0.000104 -0.000057 0.000034 -0.000087 0.000061 14 H 0.000104 0.002480 -0.000215 -0.000009 0.000018 0.000042 15 C -0.000057 -0.000215 -0.012820 -0.003542 0.004152 -0.002457 16 H 0.000034 -0.000009 -0.003542 0.004337 -0.007258 0.003249 17 H -0.000087 0.000018 0.004152 -0.007258 0.012519 -0.004693 18 H 0.000061 0.000042 -0.002457 0.003249 -0.004693 0.004444 19 O -0.000100 -0.000215 -0.008612 0.004307 -0.003525 0.004725 20 O 0.000086 0.000195 -0.008850 -0.006771 0.004545 -0.008557 21 O -0.000044 -0.000509 -0.000263 -0.000314 0.000973 -0.000422 22 H 0.000220 0.000284 0.000253 0.000085 -0.000440 0.000140 19 20 21 22 1 H 0.001926 -0.000397 -0.000077 -0.000001 2 C 0.006904 -0.000030 -0.000618 -0.000057 3 H 0.000762 -0.000017 0.000155 -0.000078 4 H 0.000844 -0.000009 -0.000114 0.000024 5 C -0.009248 0.040756 0.001194 0.000087 6 C -0.033059 0.009185 -0.004020 0.000471 7 H 0.009204 -0.017788 0.001498 -0.000514 8 H 0.015263 -0.008953 0.001282 -0.000519 9 C 0.006615 -0.003272 0.002388 -0.001221 10 H -0.000334 0.000943 -0.000891 0.001389 11 C -0.002135 0.001994 -0.000782 0.000216 12 H -0.000185 0.000172 -0.000035 -0.000031 13 H -0.000100 0.000086 -0.000044 0.000220 14 H -0.000215 0.000195 -0.000509 0.000284 15 C -0.008612 -0.008850 -0.000263 0.000253 16 H 0.004307 -0.006771 -0.000314 0.000085 17 H -0.003525 0.004545 0.000973 -0.000440 18 H 0.004725 -0.008557 -0.000422 0.000140 19 O 0.483856 -0.176906 0.000322 -0.000067 20 O -0.176906 0.871746 -0.000130 -0.000022 21 O 0.000322 -0.000130 0.001068 -0.000687 22 H -0.000067 -0.000022 -0.000687 0.000454 Mulliken charges and spin densities: 1 2 1 H 0.229336 0.000895 2 C -1.289782 0.009520 3 H 0.243010 -0.000947 4 H 0.385365 -0.000264 5 C 1.775340 -0.003747 6 C -0.693369 0.009891 7 H 0.301045 -0.009442 8 H 0.329855 0.003401 9 C 0.737686 -0.002404 10 H 0.172668 -0.000059 11 C -1.224488 0.000569 12 H 0.252179 -0.000013 13 H 0.268516 0.000250 14 H 0.259513 -0.000216 15 C -1.298919 0.001190 16 H 0.158688 -0.004370 17 H 0.332005 0.000015 18 H 0.323999 -0.002498 19 O -0.319250 0.300345 20 O -0.424713 0.697921 21 O -0.548588 -0.000024 22 H 0.029906 -0.000013 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.432071 0.009205 5 C 1.775340 -0.003747 6 C -0.062469 0.003850 9 C 0.910354 -0.002463 11 C -0.444281 0.000590 15 C -0.484228 -0.005663 19 O -0.319250 0.300345 20 O -0.424713 0.697921 21 O -0.518682 -0.000037 Electronic spatial extent (au): = 1409.5017 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.3274 Y= 1.0229 Z= 1.1293 Tot= 3.6596 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.4113 YY= -57.9994 ZZ= -55.0245 XY= -4.8678 XZ= 0.9943 YZ= 0.9192 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0671 YY= -1.5210 ZZ= 1.4539 XY= -4.8678 XZ= 0.9943 YZ= 0.9192 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 31.6661 YYY= 0.1957 ZZZ= -2.7527 XYY= 4.3346 XXY= 16.6457 XXZ= 10.7233 XZZ= -1.6444 YZZ= -0.6473 YYZ= 1.2638 XYZ= 3.2601 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1061.2910 YYYY= -444.3127 ZZZZ= -247.0775 XXXY= 25.6810 XXXZ= 16.1514 YYYX= 16.8240 YYYZ= 1.3835 ZZZX= 3.9236 ZZZY= 0.3532 XXYY= -260.5249 XXZZ= -223.9701 YYZZ= -116.9500 XXYZ= 9.4227 YYXZ= 5.7049 ZZXY= 8.1915 N-N= 5.068318496944D+02 E-N=-2.093937583560D+03 KE= 4.593269993495D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00009 -0.39354 -0.14043 -0.13127 2 C(13) -0.00088 -0.99098 -0.35361 -0.33056 3 H(1) -0.00011 -0.49799 -0.17769 -0.16611 4 H(1) -0.00050 -2.21668 -0.79096 -0.73940 5 C(13) -0.00936 -10.52401 -3.75523 -3.51043 6 C(13) 0.00229 2.56978 0.91696 0.85719 7 H(1) -0.00044 -1.96466 -0.70104 -0.65534 8 H(1) -0.00019 -0.86768 -0.30961 -0.28943 9 C(13) -0.00089 -0.99565 -0.35527 -0.33211 10 H(1) 0.00001 0.02753 0.00982 0.00918 11 C(13) 0.00062 0.69206 0.24694 0.23085 12 H(1) 0.00001 0.03557 0.01269 0.01187 13 H(1) 0.00010 0.46754 0.16683 0.15595 14 H(1) -0.00001 -0.04244 -0.01514 -0.01415 15 C(13) 0.00282 3.17562 1.13314 1.05927 16 H(1) -0.00026 -1.18440 -0.42262 -0.39507 17 H(1) -0.00045 -2.00456 -0.71528 -0.66865 18 H(1) -0.00008 -0.37317 -0.13316 -0.12448 19 O(17) 0.03994 -24.21382 -8.64009 -8.07686 20 O(17) 0.04006 -24.28477 -8.66541 -8.10053 21 O(17) 0.00011 -0.06678 -0.02383 -0.02228 22 H(1) -0.00002 -0.07991 -0.02851 -0.02665 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.004412 0.008857 -0.004445 2 Atom -0.001890 0.005843 -0.003953 3 Atom -0.002474 0.003795 -0.001320 4 Atom -0.000306 0.002669 -0.002363 5 Atom 0.005233 0.001208 -0.006441 6 Atom 0.011737 0.003951 -0.015688 7 Atom 0.018636 -0.007874 -0.010762 8 Atom 0.006187 -0.004542 -0.001645 9 Atom 0.004448 -0.001928 -0.002521 10 Atom 0.002809 -0.001798 -0.001010 11 Atom 0.002955 -0.001388 -0.001567 12 Atom 0.002341 -0.000982 -0.001359 13 Atom 0.001410 -0.000723 -0.000687 14 Atom 0.001941 -0.001071 -0.000869 15 Atom -0.009866 -0.007018 0.016884 16 Atom -0.005540 0.002762 0.002778 17 Atom -0.000150 0.000231 -0.000080 18 Atom -0.002341 -0.003639 0.005980 19 Atom -0.075366 -0.384487 0.459853 20 Atom -0.178501 -0.664907 0.843409 21 Atom 0.001615 0.000048 -0.001662 22 Atom 0.001149 -0.000345 -0.000804 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001573 -0.000185 -0.001089 2 Atom 0.005941 -0.001805 -0.001599 3 Atom 0.004229 -0.002812 -0.005260 4 Atom 0.003305 -0.000426 -0.000335 5 Atom 0.010024 0.003229 0.002814 6 Atom -0.010338 -0.001051 0.000616 7 Atom -0.001665 0.000145 -0.001160 8 Atom 0.001760 -0.005504 -0.000730 9 Atom 0.001687 0.000655 0.000182 10 Atom 0.001025 0.002096 0.000472 11 Atom -0.000442 -0.000182 0.000064 12 Atom -0.000818 0.000213 -0.000080 13 Atom 0.000094 0.000236 0.000034 14 Atom 0.000006 -0.000663 -0.000003 15 Atom 0.005703 0.007162 0.004572 16 Atom 0.000870 0.000779 0.008475 17 Atom 0.003656 0.002941 0.002882 18 Atom 0.003747 0.008814 0.004786 19 Atom -0.562999 -0.959929 0.812116 20 Atom -1.047500 -1.723907 1.411896 21 Atom 0.001821 0.000236 0.000093 22 Atom 0.000965 0.000259 0.000125 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0046 -2.470 -0.882 -0.824 0.8557 -0.0583 0.5141 1 H(1) Bbb -0.0045 -2.401 -0.857 -0.801 -0.5043 0.1290 0.8539 Bcc 0.0091 4.872 1.738 1.625 0.1161 0.9899 -0.0810 Baa -0.0056 -0.755 -0.269 -0.252 0.7823 -0.3317 0.5273 2 C(13) Bbb -0.0038 -0.513 -0.183 -0.171 -0.3991 0.3831 0.8330 Bcc 0.0094 1.268 0.452 0.423 0.4783 0.8621 -0.1673 Baa -0.0048 -2.546 -0.908 -0.849 0.7152 0.0737 0.6950 3 H(1) Bbb -0.0045 -2.405 -0.858 -0.802 -0.5755 0.6263 0.5258 Bcc 0.0093 4.951 1.767 1.651 0.3966 0.7761 -0.4903 Baa -0.0026 -1.386 -0.495 -0.462 0.6539 -0.3684 0.6608 4 H(1) Bbb -0.0022 -1.198 -0.427 -0.400 -0.5268 0.4053 0.7472 Bcc 0.0048 2.584 0.922 0.862 0.5431 0.8367 -0.0710 Baa -0.0074 -0.989 -0.353 -0.330 0.0623 -0.3761 0.9245 5 C(13) Bbb -0.0070 -0.934 -0.333 -0.311 -0.6506 0.6871 0.3233 Bcc 0.0143 1.923 0.686 0.641 0.7569 0.6216 0.2019 Baa -0.0157 -2.111 -0.753 -0.704 0.0330 -0.0139 0.9994 6 C(13) Bbb -0.0032 -0.430 -0.153 -0.143 0.5687 0.8225 -0.0073 Bcc 0.0189 2.541 0.907 0.847 0.8219 -0.5686 -0.0351 Baa -0.0112 -5.963 -2.128 -1.989 0.0143 0.3377 0.9411 7 H(1) Bbb -0.0076 -4.037 -1.440 -1.346 0.0616 0.9392 -0.3379 Bcc 0.0187 10.000 3.568 3.335 0.9980 -0.0628 0.0074 Baa -0.0049 -2.596 -0.926 -0.866 -0.2851 0.9168 -0.2795 8 H(1) Bbb -0.0044 -2.358 -0.842 -0.787 0.3771 0.3754 0.8467 Bcc 0.0093 4.955 1.768 1.653 0.8812 0.1360 -0.4527 Baa -0.0026 -0.347 -0.124 -0.116 -0.0688 -0.0985 0.9928 9 C(13) Bbb -0.0023 -0.315 -0.112 -0.105 -0.2474 0.9657 0.0787 Bcc 0.0049 0.661 0.236 0.221 0.9665 0.2402 0.0908 Baa -0.0020 -1.079 -0.385 -0.360 -0.0958 0.9634 -0.2505 10 H(1) Bbb -0.0019 -1.031 -0.368 -0.344 -0.4307 0.1868 0.8830 Bcc 0.0040 2.111 0.753 0.704 0.8974 0.1925 0.3970 Baa -0.0016 -0.213 -0.076 -0.071 0.0111 -0.2819 0.9594 11 C(13) Bbb -0.0014 -0.190 -0.068 -0.064 0.1081 0.9541 0.2791 Bcc 0.0030 0.404 0.144 0.135 0.9941 -0.1007 -0.0410 Baa -0.0014 -0.734 -0.262 -0.245 -0.0227 0.1542 0.9878 12 H(1) Bbb -0.0012 -0.623 -0.222 -0.208 0.2329 0.9617 -0.1448 Bcc 0.0025 1.358 0.484 0.453 0.9722 -0.2268 0.0577 Baa -0.0007 -0.397 -0.142 -0.132 0.0307 0.7996 -0.5998 13 H(1) Bbb -0.0007 -0.371 -0.132 -0.124 -0.1155 0.5989 0.7925 Bcc 0.0014 0.769 0.274 0.256 0.9928 0.0450 0.1107 Baa -0.0011 -0.572 -0.204 -0.191 0.0053 0.9995 0.0327 14 H(1) Bbb -0.0010 -0.543 -0.194 -0.181 0.2186 -0.0330 0.9753 Bcc 0.0021 1.115 0.398 0.372 0.9758 0.0020 -0.2186 Baa -0.0146 -1.963 -0.700 -0.655 0.8254 -0.5543 -0.1072 15 C(13) Bbb -0.0053 -0.717 -0.256 -0.239 0.4976 0.8039 -0.3257 Bcc 0.0200 2.679 0.956 0.894 0.2667 0.2155 0.9394 Baa -0.0057 -3.063 -1.093 -1.022 -0.4768 0.6446 -0.5977 16 H(1) Bbb -0.0056 -2.980 -1.063 -0.994 0.8763 0.2952 -0.3807 Bcc 0.0113 6.043 2.156 2.016 0.0690 0.7053 0.7056 Baa -0.0036 -1.942 -0.693 -0.648 0.7642 -0.6341 -0.1181 17 H(1) Bbb -0.0027 -1.441 -0.514 -0.481 -0.2708 -0.4816 0.8335 Bcc 0.0063 3.383 1.207 1.128 0.5854 0.6050 0.5397 Baa -0.0081 -4.305 -1.536 -1.436 0.8578 -0.2282 -0.4604 18 H(1) Bbb -0.0056 -2.994 -1.068 -0.999 0.0289 0.9160 -0.4002 Bcc 0.0137 7.299 2.605 2.435 0.5131 0.3300 0.7924 Baa -0.8798 63.665 22.717 21.236 -0.1302 0.8038 -0.5805 19 O(17) Bbb -0.7848 56.785 20.262 18.941 0.8323 0.4068 0.3765 Bcc 1.6646 -120.450 -42.980 -40.178 -0.5388 0.4342 0.7220 Baa -1.5136 109.525 39.081 36.534 0.1792 0.8962 -0.4058 20 O(17) Bbb -1.4651 106.014 37.828 35.362 0.8234 0.0890 0.5604 Bcc 2.9787 -215.539 -76.910 -71.896 -0.5384 0.4346 0.7220 Baa -0.0017 0.122 0.043 0.041 -0.0996 0.0516 0.9937 21 O(17) Bbb -0.0011 0.083 0.030 0.028 -0.5421 0.8346 -0.0977 Bcc 0.0028 -0.205 -0.073 -0.068 0.8344 0.5485 0.0552 Baa -0.0008 -0.447 -0.159 -0.149 -0.1348 0.0116 0.9908 22 H(1) Bbb -0.0008 -0.436 -0.156 -0.146 -0.4320 0.8992 -0.0693 Bcc 0.0017 0.883 0.315 0.295 0.8918 0.4373 0.1162 --------------------------------------------------------------------------------- 1\1\GINC-NODE144\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\08-Mar-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,-1.859678 8951,2.185079087,-0.5222965492\C,-0.9494489973,1.6455538455,-0.7832780 854\H,-0.9453405164,1.4668808589,-1.8581106352\H,-0.0845531103,2.25398 04732,-0.5329301876\C,-0.8758294838,0.3335768159,-0.0265165433\C,0.331 8372766,-0.5256272122,-0.4074471059\H,0.0812624958,-1.5587586174,-0.16 32322488\H,0.4825439534,-0.4676664967,-1.4880762791\C,1.642374988,-0.2 037667194,0.2931154584\H,1.5019248394,-0.3226533129,1.3738912447\C,2.7 453751459,-1.147687821,-0.1592470725\H,2.489517167,-2.1815467143,0.073 1069515\H,3.6844959357,-0.9151437398,0.3465783026\H,2.902600483,-1.059 0590735,-1.2346772409\C,-1.0353855638,0.5273377015,1.470248244\H,-1.99 28262551,1.0011263357,1.6838766299\H,-0.2422840811,1.1765122319,1.8385 244118\H,-0.9914516508,-0.4244837704,1.9966800217\O,-2.0806088201,-0.3 862911539,-0.5239712014\O,-2.2658405791,-1.5405959588,0.0355622707\O,1 .9819405705,1.1499104089,0.0138667501\H,2.8401590976,1.3365528316,0.39 4865864\\Version=EM64L-G09RevD.01\State=2-A\HF=-462.0512446\S2=0.75466 9\S2-1=0.\S2A=0.750014\RMSD=6.321e-09\RMSF=3.469e-05\Dipole=1.3083593, 0.4007879,0.4479266\Quadrupole=0.0364023,-1.121329,1.0849267,-3.622417 1,0.7374941,0.6725026\PG=C01 [X(C6H13O3)]\\@ A HARD FALL SHOULD MEAN A HIGH BOUNCE IF ONE IS MADE OF THE RIGHT MATERIAL. -- THE CHEMIST ANALYST, MARCH 1950 Job cpu time: 5 days 3 hours 42 minutes 52.6 seconds. File lengths (MBytes): RWF= 539 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 8 20:38:09 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: "c5t-oh-avtz-r06.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-1.8596788951,2.185079087,-0.5222965492 C,0,-0.9494489973,1.6455538455,-0.7832780854 H,0,-0.9453405164,1.4668808589,-1.8581106352 H,0,-0.0845531103,2.2539804732,-0.5329301876 C,0,-0.8758294838,0.3335768159,-0.0265165433 C,0,0.3318372766,-0.5256272122,-0.4074471059 H,0,0.0812624958,-1.5587586174,-0.1632322488 H,0,0.4825439534,-0.4676664967,-1.4880762791 C,0,1.642374988,-0.2037667194,0.2931154584 H,0,1.5019248394,-0.3226533129,1.3738912447 C,0,2.7453751459,-1.147687821,-0.1592470725 H,0,2.489517167,-2.1815467143,0.0731069515 H,0,3.6844959357,-0.9151437398,0.3465783026 H,0,2.902600483,-1.0590590735,-1.2346772409 C,0,-1.0353855638,0.5273377015,1.470248244 H,0,-1.9928262551,1.0011263357,1.6838766299 H,0,-0.2422840811,1.1765122319,1.8385244118 H,0,-0.9914516508,-0.4244837704,1.9966800217 O,0,-2.0806088201,-0.3862911539,-0.5239712014 O,0,-2.2658405791,-1.5405959588,0.0355622707 O,0,1.9819405705,1.1499104089,0.0138667501 H,0,2.8401590976,1.3365528316,0.394865864 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0898 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0896 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0867 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5164 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5303 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5177 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.489 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0908 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0926 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5205 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0963 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.5206 calculate D2E/DX2 analytically ! ! R13 R(9,21) 1.4233 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0901 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0917 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0905 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0894 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0891 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0886 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.2961 calculate D2E/DX2 analytically ! ! R21 R(21,22) 0.9574 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.6966 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 109.4142 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.4485 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.4252 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.502 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 109.3178 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 113.5699 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 112.1246 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 102.2558 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 113.5875 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 106.4947 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 107.8268 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.1437 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 108.9814 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 116.5295 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 107.6597 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 107.1779 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.0004 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 108.7135 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 110.9001 calculate D2E/DX2 analytically ! ! A21 A(6,9,21) 108.4554 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 108.5953 calculate D2E/DX2 analytically ! ! A23 A(10,9,21) 109.094 calculate D2E/DX2 analytically ! ! A24 A(11,9,21) 111.0371 calculate D2E/DX2 analytically ! ! A25 A(9,11,12) 110.7976 calculate D2E/DX2 analytically ! ! A26 A(9,11,13) 110.7269 calculate D2E/DX2 analytically ! ! A27 A(9,11,14) 110.3356 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 107.7677 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 108.7315 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 108.3967 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 109.9572 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 109.4535 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 111.1652 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.329 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.7176 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 109.164 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 113.7019 calculate D2E/DX2 analytically ! ! A38 A(9,21,22) 108.7363 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 176.2634 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) -53.2976 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) 61.9479 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) 55.9539 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) -173.6072 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) -58.3617 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) -63.2978 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) 67.1411 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) -177.6134 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) -156.3351 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -40.1146 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) 83.7016 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 73.9589 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -169.8205 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) -46.0043 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) -44.575 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 71.6455 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -164.5383 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) 58.9099 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) -59.9767 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 179.3539 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) -170.6602 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) 70.4532 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -50.2162 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) -52.8951 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) -171.7816 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) 67.5489 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) -177.2477 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) 63.3407 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -58.9079 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) 59.5923 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) 178.9162 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,21) -58.9074 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) -60.3527 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) 58.9713 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,21) -178.8523 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) -176.6013 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) -57.2774 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,21) 64.899 calculate D2E/DX2 analytically ! ! D40 D(6,9,11,12) -60.389 calculate D2E/DX2 analytically ! ! D41 D(6,9,11,13) -179.91 calculate D2E/DX2 analytically ! ! D42 D(6,9,11,14) 60.083 calculate D2E/DX2 analytically ! ! D43 D(10,9,11,12) 59.0059 calculate D2E/DX2 analytically ! ! D44 D(10,9,11,13) -60.515 calculate D2E/DX2 analytically ! ! D45 D(10,9,11,14) 179.4779 calculate D2E/DX2 analytically ! ! D46 D(21,9,11,12) 178.9519 calculate D2E/DX2 analytically ! ! D47 D(21,9,11,13) 59.4309 calculate D2E/DX2 analytically ! ! D48 D(21,9,11,14) -60.5762 calculate D2E/DX2 analytically ! ! D49 D(6,9,21,22) -175.5611 calculate D2E/DX2 analytically ! ! D50 D(10,9,21,22) 66.1804 calculate D2E/DX2 analytically ! ! D51 D(11,9,21,22) -53.4682 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 -1.859679 2.185079 -0.522297 2 6 0 -0.949449 1.645554 -0.783278 3 1 0 -0.945341 1.466881 -1.858111 4 1 0 -0.084553 2.253980 -0.532930 5 6 0 -0.875829 0.333577 -0.026517 6 6 0 0.331837 -0.525627 -0.407447 7 1 0 0.081262 -1.558759 -0.163232 8 1 0 0.482544 -0.467666 -1.488076 9 6 0 1.642375 -0.203767 0.293115 10 1 0 1.501925 -0.322653 1.373891 11 6 0 2.745375 -1.147688 -0.159247 12 1 0 2.489517 -2.181547 0.073107 13 1 0 3.684496 -0.915144 0.346578 14 1 0 2.902600 -1.059059 -1.234677 15 6 0 -1.035386 0.527338 1.470248 16 1 0 -1.992826 1.001126 1.683877 17 1 0 -0.242284 1.176512 1.838524 18 1 0 -0.991452 -0.424484 1.996680 19 8 0 -2.080609 -0.386291 -0.523971 20 8 0 -2.265841 -1.540596 0.035562 21 8 0 1.981941 1.149910 0.013867 22 1 0 2.840159 1.336553 0.394866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089824 0.000000 3 H 1.770938 1.089590 0.000000 4 H 1.776494 1.086693 1.765385 0.000000 5 C 2.154488 1.516374 2.154982 2.137878 0.000000 6 C 3.487673 2.548916 2.775914 2.813422 1.530294 7 H 4.232316 3.422637 3.616769 3.834208 2.125006 8 H 3.668214 2.648215 2.432746 2.939603 2.150192 9 C 4.316927 3.360976 3.757008 3.115310 2.594659 10 H 4.602676 3.812670 4.431408 3.576580 2.836458 11 C 5.696109 4.673686 4.831510 4.440662 3.914701 12 H 6.191723 5.215993 5.370184 5.164012 4.202538 13 H 6.411256 5.413612 5.654209 5.002261 4.742897 14 H 5.806137 4.728317 4.644964 4.515724 4.204238 15 C 2.719890 2.517176 3.459599 2.810356 1.517665 16 H 2.507324 2.755136 3.722879 3.182041 2.149127 17 H 3.034246 2.755709 3.774084 2.609524 2.142498 18 H 3.729461 3.466264 4.294042 3.794149 2.163642 19 O 2.580844 2.339905 2.550100 3.309887 1.489015 20 O 3.789041 3.543295 3.791389 4.413616 2.334204 21 O 4.014609 3.078010 3.489089 2.405900 2.972353 22 H 4.863092 3.980532 4.407141 3.202565 3.871963 6 7 8 9 10 6 C 0.000000 7 H 1.090775 0.000000 8 H 1.092626 1.762589 0.000000 9 C 1.520490 2.116915 2.141844 0.000000 10 H 2.140904 2.430841 3.041550 1.096329 0.000000 11 C 2.504741 2.695643 2.710834 1.520601 2.139477 12 H 2.761989 2.498682 3.066369 2.162792 2.474442 13 H 3.458410 3.695597 3.717350 2.163140 2.483955 14 H 2.752759 3.059026 2.504123 2.157277 3.051035 15 C 2.550250 2.875232 3.470710 3.015055 2.677632 16 H 3.479752 3.777124 4.283234 4.074392 3.749902 17 H 2.875984 3.404911 3.780869 2.800964 2.346411 18 H 2.746116 2.665055 3.783920 3.144502 2.571996 19 O 2.419274 2.485659 2.739685 3.815960 4.054686 20 O 2.823889 2.355577 3.320583 4.138550 4.179780 21 O 2.389095 3.313733 2.668441 1.423280 2.061195 22 H 3.225384 4.038046 3.515541 1.953874 2.345704 11 12 13 14 15 11 C 0.000000 12 H 1.090099 0.000000 13 H 1.091734 1.762537 0.000000 14 H 1.090470 1.772263 1.769870 0.000000 15 C 4.444673 4.659935 5.061686 5.033986 0.000000 16 H 5.519516 5.728472 6.139417 6.060324 1.089406 17 H 4.280082 4.675040 4.692604 4.932813 1.089066 18 H 4.374348 4.347936 4.982777 5.099804 1.088588 19 O 4.899272 4.946261 5.854398 5.078395 2.429840 20 O 5.030369 4.798505 5.991196 5.343984 2.801552 21 O 2.427294 3.370423 2.697006 2.699263 3.407771 22 H 2.547053 3.550141 2.405280 2.897976 4.102575 16 17 18 19 20 16 H 0.000000 17 H 1.766090 0.000000 18 H 1.770017 1.774670 0.000000 19 O 2.609066 3.376859 2.746162 0.000000 20 O 3.041682 3.837725 2.591478 1.296074 0.000000 21 O 4.313912 2.877023 3.905295 4.376470 5.028214 22 H 5.013163 3.407524 4.510909 5.293998 5.871824 21 22 21 O 0.000000 22 H 0.957358 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 -1.865392 2.182010 -0.522845 2 6 0 -0.955197 1.643684 -0.786413 3 1 0 -0.953857 1.465106 -1.861268 4 1 0 -0.090393 2.253209 -0.538427 5 6 0 -0.877769 0.331741 -0.029973 6 6 0 0.329940 -0.525868 -0.414346 7 1 0 0.081385 -1.559343 -0.169522 8 1 0 0.477556 -0.467623 -1.495387 9 6 0 1.642011 -0.202371 0.282584 10 1 0 1.504731 -0.321528 1.363738 11 6 0 2.744964 -1.144826 -0.172936 12 1 0 2.491093 -2.179035 0.060042 13 1 0 3.685191 -0.911109 0.330287 14 1 0 2.899073 -1.055905 -1.248793 15 6 0 -1.033398 0.525172 1.467248 16 1 0 -1.990851 0.997704 1.683589 17 1 0 -0.240112 1.175341 1.833366 18 1 0 -0.986764 -0.426636 1.993473 19 8 0 -2.083000 -0.389644 -0.524125 20 8 0 -2.265176 -1.544233 0.035823 21 8 0 1.979044 1.151768 0.002506 22 1 0 2.838081 1.339489 0.381125 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4690002 1.0495210 0.8966955 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 506.8468387143 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 = 506.8318496944 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.68D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r06.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 = 0.7547 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) = -462.051244560 A.U. after 1 cycles NFock= 1 Conv=0.78D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 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 0.13783801D+03 **** Warning!!: The largest beta MO coefficient is 0.13846004D+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= 6.88D+01 1.40D+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= 1.01D+01 3.69D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 6.12D-01 1.03D-01. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 9.63D-03 9.13D-03. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 1.10D-04 8.74D-04. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 1.12D-06 1.15D-04. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 1.18D-08 1.17D-05. 39 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 1.16D-10 5.94D-07. 3 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 1.11D-12 5.34D-08. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 1.25D-14 6.48D-09. 1 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 1.27D-15 2.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 508 with 69 vectors. Isotropic polarizability for W= 0.000000 88.68 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 -- -19.36127 -19.31248 -19.26418 -10.35851 -10.35024 Alpha occ. eigenvalues -- -10.28998 -10.28596 -10.28100 -10.27522 -1.29812 Alpha occ. eigenvalues -- -1.14037 -0.98741 -0.89887 -0.85931 -0.80072 Alpha occ. eigenvalues -- -0.79660 -0.71501 -0.65861 -0.62160 -0.60427 Alpha occ. eigenvalues -- -0.59211 -0.57336 -0.54682 -0.53977 -0.51185 Alpha occ. eigenvalues -- -0.50966 -0.48464 -0.48148 -0.46865 -0.46112 Alpha occ. eigenvalues -- -0.45640 -0.43119 -0.43076 -0.41646 -0.37361 Alpha occ. eigenvalues -- -0.35591 -0.35300 Alpha virt. eigenvalues -- 0.02456 0.03529 0.03793 0.04124 0.05156 Alpha virt. eigenvalues -- 0.05295 0.05717 0.06151 0.06517 0.07470 Alpha virt. eigenvalues -- 0.07987 0.08023 0.09351 0.10185 0.10288 Alpha virt. eigenvalues -- 0.11032 0.11269 0.11969 0.12195 0.12895 Alpha virt. eigenvalues -- 0.13239 0.13483 0.13864 0.14338 0.14446 Alpha virt. eigenvalues -- 0.15082 0.15131 0.15523 0.16132 0.16889 Alpha virt. eigenvalues -- 0.17181 0.17873 0.18264 0.18378 0.19188 Alpha virt. eigenvalues -- 0.19538 0.20198 0.20922 0.21670 0.21933 Alpha virt. eigenvalues -- 0.22602 0.22948 0.23373 0.23726 0.23905 Alpha virt. eigenvalues -- 0.24496 0.24902 0.25811 0.26026 0.26765 Alpha virt. eigenvalues -- 0.27110 0.27577 0.28140 0.28573 0.28972 Alpha virt. eigenvalues -- 0.29313 0.29725 0.30045 0.30558 0.30717 Alpha virt. eigenvalues -- 0.31458 0.32392 0.33147 0.33494 0.33826 Alpha virt. eigenvalues -- 0.34519 0.34770 0.35200 0.35703 0.35795 Alpha virt. eigenvalues -- 0.36118 0.36666 0.37096 0.37417 0.37816 Alpha virt. eigenvalues -- 0.38115 0.38640 0.39080 0.40039 0.40336 Alpha virt. eigenvalues -- 0.40772 0.41136 0.41403 0.41733 0.41867 Alpha virt. eigenvalues -- 0.42614 0.42963 0.43689 0.43995 0.44094 Alpha virt. eigenvalues -- 0.44877 0.45091 0.45420 0.46073 0.46726 Alpha virt. eigenvalues -- 0.46994 0.48033 0.48163 0.48311 0.48990 Alpha virt. eigenvalues -- 0.49541 0.50197 0.50308 0.51040 0.51285 Alpha virt. eigenvalues -- 0.51814 0.52090 0.52605 0.53559 0.53825 Alpha virt. eigenvalues -- 0.54088 0.54705 0.55517 0.55743 0.56048 Alpha virt. eigenvalues -- 0.56771 0.57584 0.58257 0.58568 0.58920 Alpha virt. eigenvalues -- 0.59791 0.60642 0.61154 0.61470 0.61887 Alpha virt. eigenvalues -- 0.62403 0.63163 0.63981 0.64528 0.65008 Alpha virt. eigenvalues -- 0.65111 0.66791 0.67236 0.67651 0.68545 Alpha virt. eigenvalues -- 0.68948 0.69956 0.70483 0.71101 0.72107 Alpha virt. eigenvalues -- 0.72661 0.73009 0.73800 0.74089 0.74807 Alpha virt. eigenvalues -- 0.75450 0.75515 0.76576 0.77151 0.77993 Alpha virt. eigenvalues -- 0.78559 0.79134 0.79328 0.80552 0.81202 Alpha virt. eigenvalues -- 0.81557 0.82206 0.82826 0.83411 0.83839 Alpha virt. eigenvalues -- 0.85182 0.85392 0.86437 0.86591 0.87233 Alpha virt. eigenvalues -- 0.87255 0.88214 0.89190 0.89496 0.90145 Alpha virt. eigenvalues -- 0.90559 0.91215 0.91617 0.91946 0.92271 Alpha virt. eigenvalues -- 0.92906 0.93712 0.94280 0.94613 0.95327 Alpha virt. eigenvalues -- 0.96024 0.96502 0.96624 0.96867 0.98225 Alpha virt. eigenvalues -- 0.98695 0.98861 1.00404 1.00668 1.01925 Alpha virt. eigenvalues -- 1.02259 1.02572 1.03286 1.03444 1.04726 Alpha virt. eigenvalues -- 1.05686 1.05711 1.06920 1.07249 1.07797 Alpha virt. eigenvalues -- 1.08955 1.09406 1.09471 1.10210 1.10888 Alpha virt. eigenvalues -- 1.11223 1.11545 1.13125 1.13539 1.13637 Alpha virt. eigenvalues -- 1.14459 1.15417 1.16139 1.16362 1.16945 Alpha virt. eigenvalues -- 1.17380 1.18578 1.19526 1.19720 1.19843 Alpha virt. eigenvalues -- 1.20889 1.21886 1.22820 1.23418 1.23955 Alpha virt. eigenvalues -- 1.24816 1.25354 1.26050 1.26723 1.27791 Alpha virt. eigenvalues -- 1.28827 1.28911 1.31154 1.31620 1.31937 Alpha virt. eigenvalues -- 1.33380 1.33846 1.34387 1.34969 1.35753 Alpha virt. eigenvalues -- 1.36155 1.37404 1.38153 1.38782 1.39457 Alpha virt. eigenvalues -- 1.40068 1.41239 1.41886 1.42034 1.42818 Alpha virt. eigenvalues -- 1.43423 1.44108 1.44811 1.45278 1.46063 Alpha virt. eigenvalues -- 1.47544 1.48300 1.48862 1.50373 1.50812 Alpha virt. eigenvalues -- 1.51544 1.52114 1.52458 1.52655 1.53511 Alpha virt. eigenvalues -- 1.54404 1.54672 1.55318 1.56208 1.57229 Alpha virt. eigenvalues -- 1.57853 1.58062 1.59550 1.60563 1.60848 Alpha virt. eigenvalues -- 1.61516 1.62108 1.62459 1.63236 1.63923 Alpha virt. eigenvalues -- 1.64268 1.64939 1.65309 1.65992 1.66355 Alpha virt. eigenvalues -- 1.67673 1.68068 1.68669 1.69301 1.69913 Alpha virt. eigenvalues -- 1.70695 1.71464 1.72096 1.73159 1.74308 Alpha virt. eigenvalues -- 1.74663 1.75396 1.76348 1.76742 1.77967 Alpha virt. eigenvalues -- 1.78248 1.78656 1.79152 1.80067 1.80951 Alpha virt. eigenvalues -- 1.81587 1.82605 1.83850 1.84350 1.84807 Alpha virt. eigenvalues -- 1.85680 1.86331 1.87238 1.88668 1.89106 Alpha virt. eigenvalues -- 1.89558 1.90948 1.91885 1.92631 1.93404 Alpha virt. eigenvalues -- 1.95291 1.95807 1.96702 1.97391 1.97695 Alpha virt. eigenvalues -- 1.99937 2.00865 2.01168 2.01975 2.02498 Alpha virt. eigenvalues -- 2.03720 2.04130 2.04758 2.05725 2.07213 Alpha virt. eigenvalues -- 2.08058 2.08318 2.09176 2.10770 2.11185 Alpha virt. eigenvalues -- 2.11731 2.12508 2.13705 2.14551 2.15305 Alpha virt. eigenvalues -- 2.16034 2.17673 2.18270 2.19594 2.21031 Alpha virt. eigenvalues -- 2.22046 2.22477 2.22784 2.23378 2.24055 Alpha virt. eigenvalues -- 2.26266 2.27106 2.28084 2.29887 2.30247 Alpha virt. eigenvalues -- 2.31704 2.32573 2.34051 2.35376 2.35819 Alpha virt. eigenvalues -- 2.36663 2.37486 2.38372 2.39145 2.39354 Alpha virt. eigenvalues -- 2.42017 2.42636 2.44782 2.45968 2.47807 Alpha virt. eigenvalues -- 2.48972 2.51424 2.54951 2.56870 2.57437 Alpha virt. eigenvalues -- 2.58660 2.59649 2.59934 2.61151 2.62110 Alpha virt. eigenvalues -- 2.65413 2.65997 2.67104 2.69514 2.70382 Alpha virt. eigenvalues -- 2.73171 2.76382 2.77049 2.79315 2.81128 Alpha virt. eigenvalues -- 2.82948 2.84788 2.87559 2.88837 2.90870 Alpha virt. eigenvalues -- 2.93421 2.95943 2.96846 2.97190 2.97967 Alpha virt. eigenvalues -- 3.01238 3.03648 3.06861 3.07434 3.09950 Alpha virt. eigenvalues -- 3.14377 3.15323 3.17108 3.17549 3.20324 Alpha virt. eigenvalues -- 3.24247 3.26741 3.28017 3.28811 3.30137 Alpha virt. eigenvalues -- 3.30537 3.31749 3.34525 3.34728 3.35966 Alpha virt. eigenvalues -- 3.38553 3.40834 3.41930 3.43413 3.44259 Alpha virt. eigenvalues -- 3.46351 3.47359 3.47857 3.48566 3.49726 Alpha virt. eigenvalues -- 3.50474 3.51561 3.52208 3.53534 3.55194 Alpha virt. eigenvalues -- 3.55916 3.57245 3.58422 3.59451 3.59848 Alpha virt. eigenvalues -- 3.61479 3.62455 3.62983 3.64025 3.64650 Alpha virt. eigenvalues -- 3.65544 3.67594 3.67786 3.69262 3.69659 Alpha virt. eigenvalues -- 3.70422 3.72149 3.73357 3.73795 3.75409 Alpha virt. eigenvalues -- 3.76425 3.77775 3.79189 3.79398 3.79945 Alpha virt. eigenvalues -- 3.80806 3.82695 3.83414 3.84898 3.86939 Alpha virt. eigenvalues -- 3.88321 3.88873 3.90419 3.90826 3.92176 Alpha virt. eigenvalues -- 3.92863 3.94049 3.95471 3.96752 3.98816 Alpha virt. eigenvalues -- 3.99434 4.00862 4.02102 4.02627 4.04253 Alpha virt. eigenvalues -- 4.05043 4.06390 4.07261 4.07747 4.08568 Alpha virt. eigenvalues -- 4.09399 4.10664 4.11286 4.12832 4.13868 Alpha virt. eigenvalues -- 4.15274 4.15533 4.17611 4.18704 4.20851 Alpha virt. eigenvalues -- 4.22451 4.23296 4.24889 4.25512 4.26797 Alpha virt. eigenvalues -- 4.28584 4.30430 4.31993 4.32583 4.32968 Alpha virt. eigenvalues -- 4.36323 4.37256 4.38456 4.41000 4.43494 Alpha virt. eigenvalues -- 4.46089 4.46777 4.47910 4.49166 4.50206 Alpha virt. eigenvalues -- 4.50639 4.51336 4.53589 4.54501 4.55309 Alpha virt. eigenvalues -- 4.56808 4.58592 4.58875 4.61115 4.61605 Alpha virt. eigenvalues -- 4.62093 4.63795 4.64319 4.65177 4.68325 Alpha virt. eigenvalues -- 4.68568 4.69786 4.71400 4.72361 4.75008 Alpha virt. eigenvalues -- 4.75205 4.77189 4.78638 4.80362 4.81564 Alpha virt. eigenvalues -- 4.84237 4.84632 4.85810 4.86960 4.89172 Alpha virt. eigenvalues -- 4.90333 4.91548 4.93409 4.94896 4.95095 Alpha virt. eigenvalues -- 4.96866 4.98401 5.00962 5.02490 5.03529 Alpha virt. eigenvalues -- 5.04397 5.05936 5.08108 5.09393 5.11084 Alpha virt. eigenvalues -- 5.12028 5.13746 5.15062 5.15781 5.16932 Alpha virt. eigenvalues -- 5.17843 5.19871 5.21406 5.22735 5.23986 Alpha virt. eigenvalues -- 5.24314 5.26747 5.27284 5.28945 5.30242 Alpha virt. eigenvalues -- 5.30795 5.33425 5.35100 5.36824 5.37624 Alpha virt. eigenvalues -- 5.39758 5.42031 5.43401 5.46247 5.47050 Alpha virt. eigenvalues -- 5.49509 5.50221 5.52759 5.55015 5.55820 Alpha virt. eigenvalues -- 5.57007 5.60022 5.60801 5.62111 5.64531 Alpha virt. eigenvalues -- 5.67416 5.70298 5.73411 5.80851 5.82077 Alpha virt. eigenvalues -- 5.85567 5.87023 5.89012 5.89483 5.93373 Alpha virt. eigenvalues -- 5.93619 5.95747 5.95834 5.97319 6.00721 Alpha virt. eigenvalues -- 6.02815 6.03736 6.05043 6.07185 6.11275 Alpha virt. eigenvalues -- 6.13362 6.14457 6.26446 6.28949 6.32614 Alpha virt. eigenvalues -- 6.36585 6.40739 6.43945 6.47292 6.52660 Alpha virt. eigenvalues -- 6.55341 6.58107 6.58364 6.61253 6.64537 Alpha virt. eigenvalues -- 6.65352 6.67168 6.67382 6.68395 6.69615 Alpha virt. eigenvalues -- 6.74295 6.75616 6.76558 6.80690 6.83213 Alpha virt. eigenvalues -- 6.87107 6.93927 6.99659 7.01511 7.06889 Alpha virt. eigenvalues -- 7.07879 7.18649 7.21562 7.21720 7.22533 Alpha virt. eigenvalues -- 7.28494 7.35996 7.36949 7.43127 7.47455 Alpha virt. eigenvalues -- 7.51524 7.65939 7.84988 7.93162 8.02913 Alpha virt. eigenvalues -- 8.30635 8.41588 13.76074 15.79888 16.26739 Alpha virt. eigenvalues -- 17.55937 17.76518 18.09600 18.18434 18.76188 Alpha virt. eigenvalues -- 19.84565 Beta occ. eigenvalues -- -19.35210 -19.29587 -19.26418 -10.35885 -10.35025 Beta occ. eigenvalues -- -10.28977 -10.28595 -10.28082 -10.27522 -1.26930 Beta occ. eigenvalues -- -1.14036 -0.96683 -0.89007 -0.84671 -0.79971 Beta occ. eigenvalues -- -0.79539 -0.71254 -0.65065 -0.62142 -0.59488 Beta occ. eigenvalues -- -0.56568 -0.56364 -0.54409 -0.51140 -0.50725 Beta occ. eigenvalues -- -0.50323 -0.48025 -0.47592 -0.46558 -0.46017 Beta occ. eigenvalues -- -0.45321 -0.42992 -0.42102 -0.41054 -0.37300 Beta occ. eigenvalues -- -0.33690 Beta virt. eigenvalues -- -0.02225 0.02461 0.03541 0.03790 0.04148 Beta virt. eigenvalues -- 0.05164 0.05310 0.05733 0.06194 0.06563 Beta virt. eigenvalues -- 0.07483 0.07989 0.08072 0.09400 0.10199 Beta virt. eigenvalues -- 0.10311 0.11046 0.11283 0.11984 0.12237 Beta virt. eigenvalues -- 0.12972 0.13325 0.13523 0.13860 0.14363 Beta virt. eigenvalues -- 0.14484 0.15114 0.15226 0.15534 0.16160 Beta virt. eigenvalues -- 0.17014 0.17252 0.17926 0.18291 0.18451 Beta virt. eigenvalues -- 0.19247 0.19552 0.20237 0.20986 0.21810 Beta virt. eigenvalues -- 0.22037 0.22642 0.23148 0.23507 0.23831 Beta virt. eigenvalues -- 0.24142 0.24755 0.24954 0.25853 0.26200 Beta virt. eigenvalues -- 0.26974 0.27135 0.27674 0.28195 0.28723 Beta virt. eigenvalues -- 0.29138 0.29420 0.29892 0.30082 0.30655 Beta virt. eigenvalues -- 0.30823 0.31748 0.32437 0.33144 0.33519 Beta virt. eigenvalues -- 0.33859 0.34574 0.34836 0.35231 0.35722 Beta virt. eigenvalues -- 0.35795 0.36136 0.36682 0.37111 0.37472 Beta virt. eigenvalues -- 0.37826 0.38164 0.38671 0.39111 0.40065 Beta virt. eigenvalues -- 0.40339 0.40809 0.41140 0.41431 0.41758 Beta virt. eigenvalues -- 0.41926 0.42622 0.42994 0.43707 0.44033 Beta virt. eigenvalues -- 0.44130 0.44893 0.45107 0.45504 0.46105 Beta virt. eigenvalues -- 0.46751 0.47014 0.48041 0.48175 0.48380 Beta virt. eigenvalues -- 0.49005 0.49573 0.50202 0.50310 0.51062 Beta virt. eigenvalues -- 0.51352 0.51825 0.52100 0.52635 0.53591 Beta virt. eigenvalues -- 0.53828 0.54110 0.54716 0.55556 0.55773 Beta virt. eigenvalues -- 0.56095 0.56793 0.57601 0.58264 0.58595 Beta virt. eigenvalues -- 0.58935 0.59828 0.60752 0.61188 0.61471 Beta virt. eigenvalues -- 0.61943 0.62436 0.63172 0.63988 0.64620 Beta virt. eigenvalues -- 0.65098 0.65148 0.66849 0.67301 0.67691 Beta virt. eigenvalues -- 0.68660 0.69013 0.69970 0.70513 0.71156 Beta virt. eigenvalues -- 0.72245 0.72722 0.73130 0.73846 0.74155 Beta virt. eigenvalues -- 0.74844 0.75479 0.75601 0.76588 0.77238 Beta virt. eigenvalues -- 0.78231 0.78614 0.79218 0.79375 0.80586 Beta virt. eigenvalues -- 0.81349 0.81596 0.82287 0.82888 0.83471 Beta virt. eigenvalues -- 0.83885 0.85268 0.85427 0.86507 0.86724 Beta virt. eigenvalues -- 0.87308 0.87326 0.88239 0.89205 0.89537 Beta virt. eigenvalues -- 0.90232 0.90627 0.91237 0.91683 0.91988 Beta virt. eigenvalues -- 0.92275 0.93070 0.93760 0.94365 0.94762 Beta virt. eigenvalues -- 0.95408 0.96111 0.96622 0.96714 0.96987 Beta virt. eigenvalues -- 0.98261 0.98751 0.98879 1.00466 1.00784 Beta virt. eigenvalues -- 1.01985 1.02308 1.02672 1.03479 1.03523 Beta virt. eigenvalues -- 1.04896 1.05719 1.05754 1.06999 1.07337 Beta virt. eigenvalues -- 1.07825 1.08986 1.09430 1.09548 1.10291 Beta virt. eigenvalues -- 1.10935 1.11300 1.11643 1.13183 1.13570 Beta virt. eigenvalues -- 1.13682 1.14489 1.15479 1.16153 1.16405 Beta virt. eigenvalues -- 1.17013 1.17396 1.18584 1.19563 1.19723 Beta virt. eigenvalues -- 1.19885 1.20895 1.21910 1.22828 1.23441 Beta virt. eigenvalues -- 1.24062 1.24858 1.25381 1.26103 1.26801 Beta virt. eigenvalues -- 1.27841 1.28902 1.28973 1.31203 1.31677 Beta virt. eigenvalues -- 1.31972 1.33429 1.33872 1.34398 1.35111 Beta virt. eigenvalues -- 1.35817 1.36221 1.37434 1.38186 1.38869 Beta virt. eigenvalues -- 1.39533 1.40099 1.41292 1.41918 1.42087 Beta virt. eigenvalues -- 1.43101 1.43526 1.44287 1.44924 1.45315 Beta virt. eigenvalues -- 1.46139 1.47686 1.48334 1.49235 1.50557 Beta virt. eigenvalues -- 1.50868 1.51593 1.52164 1.52531 1.52703 Beta virt. eigenvalues -- 1.53582 1.54442 1.54713 1.55359 1.56244 Beta virt. eigenvalues -- 1.57260 1.57926 1.58084 1.59606 1.60643 Beta virt. eigenvalues -- 1.60930 1.61546 1.62147 1.62540 1.63292 Beta virt. eigenvalues -- 1.63952 1.64354 1.64985 1.65381 1.66042 Beta virt. eigenvalues -- 1.66447 1.67700 1.68120 1.68713 1.69324 Beta virt. eigenvalues -- 1.70039 1.70781 1.71493 1.72159 1.73208 Beta virt. eigenvalues -- 1.74334 1.74880 1.75505 1.76425 1.76838 Beta virt. eigenvalues -- 1.78042 1.78311 1.78728 1.79245 1.80116 Beta virt. eigenvalues -- 1.81024 1.81663 1.82648 1.83903 1.84463 Beta virt. eigenvalues -- 1.84870 1.85703 1.86380 1.87296 1.88759 Beta virt. eigenvalues -- 1.89151 1.89654 1.91156 1.92011 1.92686 Beta virt. eigenvalues -- 1.93516 1.95386 1.95907 1.96793 1.97486 Beta virt. eigenvalues -- 1.97901 2.00020 2.00964 2.01262 2.02141 Beta virt. eigenvalues -- 2.02726 2.03932 2.04266 2.05024 2.05987 Beta virt. eigenvalues -- 2.07309 2.08153 2.08477 2.09257 2.10954 Beta virt. eigenvalues -- 2.11516 2.11913 2.12642 2.14032 2.14646 Beta virt. eigenvalues -- 2.15454 2.16236 2.18065 2.18481 2.20086 Beta virt. eigenvalues -- 2.21571 2.22189 2.22905 2.23000 2.23644 Beta virt. eigenvalues -- 2.24584 2.26554 2.27540 2.28202 2.30324 Beta virt. eigenvalues -- 2.30667 2.32267 2.32847 2.34466 2.35692 Beta virt. eigenvalues -- 2.36124 2.36817 2.37698 2.38740 2.39316 Beta virt. eigenvalues -- 2.39707 2.42207 2.42832 2.44900 2.46094 Beta virt. eigenvalues -- 2.47966 2.49179 2.51762 2.55074 2.56985 Beta virt. eigenvalues -- 2.57722 2.59015 2.59894 2.60253 2.61351 Beta virt. eigenvalues -- 2.62358 2.65779 2.66403 2.67469 2.69828 Beta virt. eigenvalues -- 2.70725 2.73521 2.76470 2.77302 2.79494 Beta virt. eigenvalues -- 2.81429 2.83046 2.84967 2.87789 2.89083 Beta virt. eigenvalues -- 2.91060 2.93818 2.96054 2.97103 2.97445 Beta virt. eigenvalues -- 2.98185 3.01327 3.03813 3.07099 3.07723 Beta virt. eigenvalues -- 3.10273 3.14484 3.15749 3.17342 3.17697 Beta virt. eigenvalues -- 3.20372 3.24758 3.26801 3.28288 3.28953 Beta virt. eigenvalues -- 3.30208 3.30774 3.32699 3.34701 3.34928 Beta virt. eigenvalues -- 3.36042 3.38677 3.40914 3.42064 3.43725 Beta virt. eigenvalues -- 3.44313 3.46371 3.47443 3.47914 3.48598 Beta virt. eigenvalues -- 3.49941 3.50524 3.51614 3.52376 3.53768 Beta virt. eigenvalues -- 3.55225 3.55982 3.57359 3.58460 3.59501 Beta virt. eigenvalues -- 3.59938 3.61529 3.62490 3.63020 3.64148 Beta virt. eigenvalues -- 3.64795 3.65578 3.67615 3.67967 3.69296 Beta virt. eigenvalues -- 3.69715 3.70440 3.72217 3.73432 3.73819 Beta virt. eigenvalues -- 3.75446 3.76452 3.77889 3.79268 3.79451 Beta virt. eigenvalues -- 3.79970 3.80868 3.82729 3.83449 3.84928 Beta virt. eigenvalues -- 3.87020 3.88391 3.88924 3.90458 3.90871 Beta virt. eigenvalues -- 3.92213 3.92896 3.94112 3.95510 3.96821 Beta virt. eigenvalues -- 3.98886 3.99475 4.00900 4.02223 4.02707 Beta virt. eigenvalues -- 4.04319 4.05121 4.06412 4.07309 4.07825 Beta virt. eigenvalues -- 4.08616 4.09494 4.10747 4.11363 4.13021 Beta virt. eigenvalues -- 4.13895 4.15334 4.15616 4.17739 4.18734 Beta virt. eigenvalues -- 4.20930 4.22481 4.23376 4.24941 4.25568 Beta virt. eigenvalues -- 4.26896 4.28674 4.30620 4.32078 4.32661 Beta virt. eigenvalues -- 4.33022 4.36419 4.37525 4.38505 4.41041 Beta virt. eigenvalues -- 4.43548 4.46390 4.47060 4.48002 4.49426 Beta virt. eigenvalues -- 4.50242 4.50866 4.51412 4.53651 4.54546 Beta virt. eigenvalues -- 4.55910 4.56852 4.58732 4.58929 4.61521 Beta virt. eigenvalues -- 4.62041 4.62280 4.63940 4.64942 4.65364 Beta virt. eigenvalues -- 4.68444 4.68673 4.70001 4.71739 4.73167 Beta virt. eigenvalues -- 4.75133 4.75461 4.77861 4.78752 4.80601 Beta virt. eigenvalues -- 4.81806 4.84523 4.84738 4.86041 4.87279 Beta virt. eigenvalues -- 4.89222 4.90508 4.91749 4.93662 4.94950 Beta virt. eigenvalues -- 4.95247 4.96994 4.98667 5.01087 5.02674 Beta virt. eigenvalues -- 5.03647 5.04435 5.06000 5.08234 5.09566 Beta virt. eigenvalues -- 5.11219 5.12211 5.13787 5.15073 5.15797 Beta virt. eigenvalues -- 5.17118 5.17930 5.19932 5.21444 5.22771 Beta virt. eigenvalues -- 5.24073 5.24351 5.26786 5.27348 5.28979 Beta virt. eigenvalues -- 5.30329 5.30941 5.33479 5.35177 5.36846 Beta virt. eigenvalues -- 5.37653 5.39787 5.42073 5.43418 5.46269 Beta virt. eigenvalues -- 5.47080 5.49570 5.50238 5.52826 5.55123 Beta virt. eigenvalues -- 5.55870 5.57140 5.60084 5.60854 5.62194 Beta virt. eigenvalues -- 5.64610 5.67486 5.70329 5.73531 5.81208 Beta virt. eigenvalues -- 5.82566 5.85642 5.87275 5.89165 5.89616 Beta virt. eigenvalues -- 5.93494 5.93889 5.95844 5.95986 5.97453 Beta virt. eigenvalues -- 6.01226 6.02905 6.04619 6.06680 6.07256 Beta virt. eigenvalues -- 6.11414 6.14266 6.15146 6.27548 6.32526 Beta virt. eigenvalues -- 6.35260 6.38240 6.42159 6.44134 6.47488 Beta virt. eigenvalues -- 6.53069 6.56831 6.58739 6.59093 6.62667 Beta virt. eigenvalues -- 6.64708 6.66189 6.68017 6.68357 6.69695 Beta virt. eigenvalues -- 6.70849 6.74944 6.76828 6.77294 6.80751 Beta virt. eigenvalues -- 6.88541 6.91946 6.95447 7.00308 7.05308 Beta virt. eigenvalues -- 7.07856 7.09324 7.18849 7.21946 7.23588 Beta virt. eigenvalues -- 7.25843 7.29670 7.36223 7.39625 7.44605 Beta virt. eigenvalues -- 7.47460 7.54617 7.66018 7.86088 7.93200 Beta virt. eigenvalues -- 8.04163 8.30640 8.42608 13.78862 15.81288 Beta virt. eigenvalues -- 16.26740 17.55943 17.76519 18.09603 18.18443 Beta virt. eigenvalues -- 18.76214 19.84596 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.413544 0.465192 0.025039 -0.022505 -0.043421 -0.024364 2 C 0.465192 6.842829 0.502326 0.316260 -0.541528 -0.137304 3 H 0.025039 0.502326 0.421736 -0.031313 -0.051661 -0.086683 4 H -0.022505 0.316260 -0.031313 0.389682 -0.104965 0.036276 5 C -0.043421 -0.541528 -0.051661 -0.104965 7.648301 -0.932862 6 C -0.024364 -0.137304 -0.086683 0.036276 -0.932862 7.095755 7 H -0.003447 0.003840 -0.005962 0.007528 -0.262280 0.576570 8 H -0.009637 -0.097965 -0.040477 0.016747 -0.162717 0.364069 9 C -0.001607 -0.022834 0.008026 -0.014359 0.141313 -0.314806 10 H -0.002385 -0.011831 0.000098 0.002424 0.057310 -0.127043 11 C 0.001433 -0.001064 0.000581 -0.002527 0.046976 0.036024 12 H 0.000168 0.000160 0.000349 -0.000289 0.012325 -0.020758 13 H 0.000033 0.000172 -0.000006 -0.000227 -0.000001 -0.002839 14 H 0.000120 -0.000055 0.000402 -0.000868 0.007681 -0.008972 15 C -0.027557 -0.007179 0.010132 0.006713 -0.640370 -0.017747 16 H -0.030200 -0.023165 -0.007095 0.010132 -0.228769 0.046672 17 H -0.000054 -0.029351 -0.002704 0.001109 0.056555 -0.000725 18 H 0.005527 0.026077 0.004239 -0.004364 -0.010214 -0.077019 19 O 0.032653 0.013160 0.022520 0.000998 -0.553658 0.181059 20 O -0.005068 0.001340 -0.006024 0.000711 -0.147594 0.084532 21 O -0.002902 -0.011456 -0.007675 0.012942 -0.076881 0.046955 22 H 0.000102 0.002160 0.001142 -0.005469 0.011122 -0.023421 7 8 9 10 11 12 1 H -0.003447 -0.009637 -0.001607 -0.002385 0.001433 0.000168 2 C 0.003840 -0.097965 -0.022834 -0.011831 -0.001064 0.000160 3 H -0.005962 -0.040477 0.008026 0.000098 0.000581 0.000349 4 H 0.007528 0.016747 -0.014359 0.002424 -0.002527 -0.000289 5 C -0.262280 -0.162717 0.141313 0.057310 0.046976 0.012325 6 C 0.576570 0.364069 -0.314806 -0.127043 0.036024 -0.020758 7 H 0.546888 0.024302 -0.095582 -0.027351 0.003364 -0.011803 8 H 0.024302 0.603103 0.023870 0.031576 -0.046247 -0.016173 9 C -0.095582 0.023870 5.542990 0.545452 -0.390475 -0.001491 10 H -0.027351 0.031576 0.545452 0.555293 -0.113157 -0.009638 11 C 0.003364 -0.046247 -0.390475 -0.113157 6.394116 0.427404 12 H -0.011803 -0.016173 -0.001491 -0.009638 0.427404 0.340865 13 H 0.000622 -0.004097 -0.033836 -0.010263 0.432886 0.010491 14 H -0.005370 -0.018707 -0.039635 -0.007806 0.410479 0.011316 15 C -0.061767 -0.002236 0.002545 -0.010113 -0.006413 0.003836 16 H 0.004572 0.005369 -0.000770 0.011731 -0.002166 -0.000361 17 H 0.005032 0.007383 -0.018973 -0.018044 -0.000534 -0.000058 18 H -0.033474 -0.007492 0.015783 -0.000244 0.005040 0.001299 19 O 0.049510 0.032583 0.001389 0.003218 -0.009695 -0.000796 20 O -0.029737 -0.014034 -0.021751 -0.009020 0.004599 0.000316 21 O 0.016004 -0.016720 -0.090489 -0.050440 0.037833 0.001457 22 H -0.002505 -0.002355 0.027555 0.017563 -0.003971 -0.000794 13 14 15 16 17 18 1 H 0.000033 0.000120 -0.027557 -0.030200 -0.000054 0.005527 2 C 0.000172 -0.000055 -0.007179 -0.023165 -0.029351 0.026077 3 H -0.000006 0.000402 0.010132 -0.007095 -0.002704 0.004239 4 H -0.000227 -0.000868 0.006713 0.010132 0.001109 -0.004364 5 C -0.000001 0.007681 -0.640370 -0.228769 0.056555 -0.010214 6 C -0.002839 -0.008972 -0.017747 0.046672 -0.000725 -0.077019 7 H 0.000622 -0.005370 -0.061767 0.004572 0.005032 -0.033474 8 H -0.004097 -0.018707 -0.002236 0.005369 0.007383 -0.007492 9 C -0.033836 -0.039635 0.002545 -0.000770 -0.018973 0.015783 10 H -0.010263 -0.007806 -0.010113 0.011731 -0.018044 -0.000244 11 C 0.432886 0.410479 -0.006413 -0.002166 -0.000534 0.005040 12 H 0.010491 0.011316 0.003836 -0.000361 -0.000058 0.001299 13 H 0.349061 -0.009564 0.000917 0.000036 -0.000388 0.000165 14 H -0.009564 0.383824 -0.000304 -0.000213 -0.000481 0.000700 15 C 0.000917 -0.000304 6.694960 0.557621 0.294557 0.385943 16 H 0.000036 -0.000213 0.557621 0.592590 -0.054610 -0.045712 17 H -0.000388 -0.000481 0.294557 -0.054610 0.426356 -0.007229 18 H 0.000165 0.000700 0.385943 -0.045712 -0.007229 0.400495 19 O -0.000443 -0.001469 0.066263 0.001739 -0.003490 0.002322 20 O 0.000453 0.000637 0.037205 0.001627 -0.001162 0.017912 21 O -0.001653 0.013485 0.015312 0.001545 0.018538 -0.003139 22 H -0.000034 0.005288 -0.003399 0.000738 -0.003732 -0.000614 19 20 21 22 1 H 0.032653 -0.005068 -0.002902 0.000102 2 C 0.013160 0.001340 -0.011456 0.002160 3 H 0.022520 -0.006024 -0.007675 0.001142 4 H 0.000998 0.000711 0.012942 -0.005469 5 C -0.553658 -0.147594 -0.076881 0.011122 6 C 0.181059 0.084532 0.046955 -0.023421 7 H 0.049510 -0.029737 0.016004 -0.002505 8 H 0.032583 -0.014034 -0.016720 -0.002355 9 C 0.001389 -0.021751 -0.090489 0.027555 10 H 0.003218 -0.009020 -0.050440 0.017563 11 C -0.009695 0.004599 0.037833 -0.003971 12 H -0.000796 0.000316 0.001457 -0.000794 13 H -0.000443 0.000453 -0.001653 -0.000034 14 H -0.001469 0.000637 0.013485 0.005288 15 C 0.066263 0.037205 0.015312 -0.003399 16 H 0.001739 0.001627 0.001545 0.000738 17 H -0.003490 -0.001162 0.018538 -0.003732 18 H 0.002322 0.017912 -0.003139 -0.000614 19 O 8.779300 -0.304866 0.007208 -0.000256 20 O -0.304866 8.814261 0.000077 0.000299 21 O 0.007208 0.000077 8.456683 0.181905 22 H -0.000256 0.000299 0.181905 0.768772 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.003646 0.004310 -0.005292 0.002208 -0.007732 0.004242 2 C 0.004310 0.011427 -0.001098 -0.002921 0.000497 -0.000074 3 H -0.005292 -0.001098 -0.000012 0.004430 -0.002579 -0.000114 4 H 0.002208 -0.002921 0.004430 -0.004843 0.004551 -0.006970 5 C -0.007732 0.000497 -0.002579 0.004551 -0.088093 0.050516 6 C 0.004242 -0.000074 -0.000114 -0.006970 0.050516 0.034145 7 H -0.000524 -0.002269 0.001520 -0.000385 0.009265 -0.052373 8 H -0.001006 -0.001956 0.002162 0.000448 -0.007796 -0.035889 9 C -0.001811 -0.001288 0.000499 0.002027 -0.009631 -0.008716 10 H -0.000140 -0.000376 0.000001 -0.000063 -0.000107 0.011101 11 C 0.000329 0.000851 -0.000351 -0.000331 -0.001039 0.013141 12 H 0.000045 0.000322 -0.000036 -0.000005 -0.000426 0.001139 13 H 0.000021 0.000002 -0.000010 -0.000037 -0.000348 0.002041 14 H -0.000024 -0.000212 -0.000030 -0.000016 0.000735 0.001185 15 C 0.000618 -0.004685 -0.001261 0.001646 0.018298 0.026341 16 H 0.002487 0.001174 -0.000319 -0.000545 -0.003512 0.006825 17 H -0.002519 -0.001863 0.001058 -0.000520 0.004496 -0.019036 18 H 0.000585 0.001480 -0.000336 0.000318 -0.003632 0.009811 19 O 0.001926 0.006904 0.000762 0.000844 -0.009248 -0.033059 20 O -0.000397 -0.000030 -0.000017 -0.000009 0.040756 0.009185 21 O -0.000077 -0.000618 0.000155 -0.000114 0.001194 -0.004020 22 H -0.000001 -0.000057 -0.000078 0.000024 0.000087 0.000471 7 8 9 10 11 12 1 H -0.000524 -0.001006 -0.001811 -0.000140 0.000329 0.000045 2 C -0.002269 -0.001956 -0.001288 -0.000376 0.000851 0.000322 3 H 0.001520 0.002162 0.000499 0.000001 -0.000351 -0.000036 4 H -0.000385 0.000448 0.002027 -0.000063 -0.000331 -0.000005 5 C 0.009265 -0.007796 -0.009631 -0.000107 -0.001039 -0.000426 6 C -0.052373 -0.035889 -0.008716 0.011101 0.013141 0.001139 7 H 0.012546 0.014189 0.021101 -0.000974 -0.006096 -0.000075 8 H 0.014189 0.022708 0.012837 -0.000087 -0.005913 -0.000166 9 C 0.021101 0.012837 0.002094 -0.005064 -0.006068 -0.000884 10 H -0.000974 -0.000087 -0.005064 -0.002111 -0.000033 -0.000325 11 C -0.006096 -0.005913 -0.006068 -0.000033 0.004234 -0.000077 12 H -0.000075 -0.000166 -0.000884 -0.000325 -0.000077 0.000410 13 H -0.000328 -0.000158 -0.001873 0.000028 0.000654 -0.000481 14 H -0.002310 -0.002575 -0.001360 0.000722 0.001342 0.000154 15 C 0.005560 -0.000003 -0.010984 -0.002839 0.000589 0.000320 16 H -0.001390 -0.000397 -0.002857 -0.000436 0.000399 0.000084 17 H 0.003084 0.000843 0.009768 -0.000194 -0.001084 -0.000223 18 H -0.002382 -0.000913 -0.004705 -0.000269 0.000725 0.000288 19 O 0.009204 0.015263 0.006615 -0.000334 -0.002135 -0.000185 20 O -0.017788 -0.008953 -0.003272 0.000943 0.001994 0.000172 21 O 0.001498 0.001282 0.002388 -0.000891 -0.000782 -0.000035 22 H -0.000514 -0.000519 -0.001221 0.001389 0.000216 -0.000031 13 14 15 16 17 18 1 H 0.000021 -0.000024 0.000618 0.002487 -0.002519 0.000585 2 C 0.000002 -0.000212 -0.004685 0.001174 -0.001863 0.001480 3 H -0.000010 -0.000030 -0.001261 -0.000319 0.001058 -0.000336 4 H -0.000037 -0.000016 0.001646 -0.000545 -0.000520 0.000318 5 C -0.000348 0.000735 0.018298 -0.003512 0.004496 -0.003632 6 C 0.002041 0.001185 0.026341 0.006825 -0.019036 0.009811 7 H -0.000328 -0.002310 0.005560 -0.001390 0.003084 -0.002382 8 H -0.000158 -0.002575 -0.000003 -0.000397 0.000843 -0.000913 9 C -0.001873 -0.001360 -0.010984 -0.002857 0.009768 -0.004705 10 H 0.000028 0.000722 -0.002839 -0.000436 -0.000194 -0.000269 11 C 0.000654 0.001342 0.000589 0.000399 -0.001084 0.000725 12 H -0.000481 0.000154 0.000320 0.000084 -0.000223 0.000288 13 H 0.000521 0.000104 -0.000057 0.000034 -0.000087 0.000061 14 H 0.000104 0.002480 -0.000215 -0.000009 0.000018 0.000042 15 C -0.000057 -0.000215 -0.012820 -0.003542 0.004152 -0.002457 16 H 0.000034 -0.000009 -0.003542 0.004337 -0.007258 0.003249 17 H -0.000087 0.000018 0.004152 -0.007258 0.012519 -0.004693 18 H 0.000061 0.000042 -0.002457 0.003249 -0.004693 0.004444 19 O -0.000100 -0.000215 -0.008612 0.004308 -0.003525 0.004725 20 O 0.000086 0.000195 -0.008850 -0.006771 0.004545 -0.008557 21 O -0.000044 -0.000509 -0.000263 -0.000314 0.000973 -0.000422 22 H 0.000220 0.000284 0.000253 0.000085 -0.000440 0.000140 19 20 21 22 1 H 0.001926 -0.000397 -0.000077 -0.000001 2 C 0.006904 -0.000030 -0.000618 -0.000057 3 H 0.000762 -0.000017 0.000155 -0.000078 4 H 0.000844 -0.000009 -0.000114 0.000024 5 C -0.009248 0.040756 0.001194 0.000087 6 C -0.033059 0.009185 -0.004020 0.000471 7 H 0.009204 -0.017788 0.001498 -0.000514 8 H 0.015263 -0.008953 0.001282 -0.000519 9 C 0.006615 -0.003272 0.002388 -0.001221 10 H -0.000334 0.000943 -0.000891 0.001389 11 C -0.002135 0.001994 -0.000782 0.000216 12 H -0.000185 0.000172 -0.000035 -0.000031 13 H -0.000100 0.000086 -0.000044 0.000220 14 H -0.000215 0.000195 -0.000509 0.000284 15 C -0.008612 -0.008850 -0.000263 0.000253 16 H 0.004308 -0.006771 -0.000314 0.000085 17 H -0.003525 0.004545 0.000973 -0.000440 18 H 0.004725 -0.008557 -0.000422 0.000140 19 O 0.483856 -0.176906 0.000322 -0.000067 20 O -0.176906 0.871746 -0.000130 -0.000022 21 O 0.000322 -0.000130 0.001068 -0.000687 22 H -0.000067 -0.000022 -0.000687 0.000454 Mulliken charges and spin densities: 1 2 1 H 0.229336 0.000895 2 C -1.289782 0.009520 3 H 0.243010 -0.000947 4 H 0.385365 -0.000264 5 C 1.775339 -0.003747 6 C -0.693368 0.009891 7 H 0.301045 -0.009442 8 H 0.329855 0.003401 9 C 0.737685 -0.002404 10 H 0.172668 -0.000059 11 C -1.224488 0.000569 12 H 0.252179 -0.000013 13 H 0.268516 0.000250 14 H 0.259512 -0.000216 15 C -1.298919 0.001190 16 H 0.158688 -0.004370 17 H 0.332005 0.000015 18 H 0.323999 -0.002498 19 O -0.319250 0.300345 20 O -0.424713 0.697920 21 O -0.548588 -0.000024 22 H 0.029906 -0.000013 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.432071 0.009205 5 C 1.775339 -0.003747 6 C -0.062468 0.003850 9 C 0.910354 -0.002463 11 C -0.444281 0.000590 15 C -0.484227 -0.005663 19 O -0.319250 0.300345 20 O -0.424713 0.697920 21 O -0.518682 -0.000037 APT charges: 1 1 H -0.003978 2 C -0.026179 3 H 0.001631 4 H 0.048900 5 C 0.457819 6 C -0.033436 7 H 0.020452 8 H -0.015890 9 C 0.505298 10 H -0.069881 11 C 0.000694 12 H 0.003341 13 H -0.028989 14 H -0.003357 15 C -0.045276 16 H 0.001172 17 H 0.024018 18 H 0.012299 19 O -0.315908 20 O -0.152006 21 O -0.618839 22 H 0.238115 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.020374 5 C 0.457819 6 C -0.028874 9 C 0.435417 11 C -0.028311 15 C -0.007787 19 O -0.315908 20 O -0.152006 21 O -0.380724 Electronic spatial extent (au): = 1409.5017 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.3274 Y= 1.0229 Z= 1.1293 Tot= 3.6596 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.4113 YY= -57.9994 ZZ= -55.0245 XY= -4.8678 XZ= 0.9943 YZ= 0.9192 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0671 YY= -1.5210 ZZ= 1.4539 XY= -4.8678 XZ= 0.9943 YZ= 0.9192 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 31.6661 YYY= 0.1957 ZZZ= -2.7527 XYY= 4.3346 XXY= 16.6457 XXZ= 10.7234 XZZ= -1.6444 YZZ= -0.6473 YYZ= 1.2638 XYZ= 3.2601 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1061.2910 YYYY= -444.3126 ZZZZ= -247.0775 XXXY= 25.6810 XXXZ= 16.1514 YYYX= 16.8240 YYYZ= 1.3835 ZZZX= 3.9236 ZZZY= 0.3532 XXYY= -260.5249 XXZZ= -223.9701 YYZZ= -116.9500 XXYZ= 9.4227 YYXZ= 5.7049 ZZXY= 8.1915 N-N= 5.068318496944D+02 E-N=-2.093937586776D+03 KE= 4.593270000639D+02 Exact polarizability: 95.997 0.968 90.165 -0.799 -1.522 79.880 Approx polarizability: 92.849 4.095 98.705 0.382 -3.371 89.645 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00009 -0.39355 -0.14043 -0.13127 2 C(13) -0.00088 -0.99097 -0.35360 -0.33055 3 H(1) -0.00011 -0.49799 -0.17770 -0.16611 4 H(1) -0.00050 -2.21668 -0.79097 -0.73941 5 C(13) -0.00936 -10.52405 -3.75524 -3.51044 6 C(13) 0.00229 2.56974 0.91695 0.85717 7 H(1) -0.00044 -1.96461 -0.70102 -0.65532 8 H(1) -0.00019 -0.86767 -0.30961 -0.28942 9 C(13) -0.00089 -0.99564 -0.35527 -0.33211 10 H(1) 0.00001 0.02753 0.00982 0.00918 11 C(13) 0.00062 0.69205 0.24694 0.23084 12 H(1) 0.00001 0.03557 0.01269 0.01187 13 H(1) 0.00010 0.46754 0.16683 0.15595 14 H(1) -0.00001 -0.04243 -0.01514 -0.01415 15 C(13) 0.00282 3.17566 1.13315 1.05929 16 H(1) -0.00026 -1.18442 -0.42263 -0.39508 17 H(1) -0.00045 -2.00459 -0.71529 -0.66866 18 H(1) -0.00008 -0.37320 -0.13317 -0.12448 19 O(17) 0.03994 -24.21387 -8.64011 -8.07688 20 O(17) 0.04006 -24.28477 -8.66541 -8.10053 21 O(17) 0.00011 -0.06678 -0.02383 -0.02228 22 H(1) -0.00002 -0.07991 -0.02851 -0.02665 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.004412 0.008857 -0.004445 2 Atom -0.001890 0.005843 -0.003953 3 Atom -0.002474 0.003795 -0.001320 4 Atom -0.000306 0.002669 -0.002363 5 Atom 0.005233 0.001208 -0.006441 6 Atom 0.011737 0.003951 -0.015688 7 Atom 0.018636 -0.007874 -0.010762 8 Atom 0.006187 -0.004542 -0.001645 9 Atom 0.004448 -0.001928 -0.002521 10 Atom 0.002809 -0.001798 -0.001010 11 Atom 0.002955 -0.001388 -0.001567 12 Atom 0.002341 -0.000982 -0.001359 13 Atom 0.001410 -0.000723 -0.000687 14 Atom 0.001941 -0.001071 -0.000869 15 Atom -0.009866 -0.007018 0.016884 16 Atom -0.005540 0.002762 0.002778 17 Atom -0.000150 0.000231 -0.000080 18 Atom -0.002341 -0.003639 0.005980 19 Atom -0.075367 -0.384487 0.459854 20 Atom -0.178501 -0.664907 0.843408 21 Atom 0.001615 0.000048 -0.001662 22 Atom 0.001149 -0.000345 -0.000804 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001573 -0.000185 -0.001089 2 Atom 0.005941 -0.001805 -0.001599 3 Atom 0.004229 -0.002812 -0.005260 4 Atom 0.003305 -0.000426 -0.000335 5 Atom 0.010024 0.003229 0.002814 6 Atom -0.010338 -0.001051 0.000616 7 Atom -0.001665 0.000145 -0.001160 8 Atom 0.001760 -0.005504 -0.000730 9 Atom 0.001687 0.000655 0.000182 10 Atom 0.001025 0.002096 0.000472 11 Atom -0.000442 -0.000182 0.000064 12 Atom -0.000818 0.000213 -0.000080 13 Atom 0.000094 0.000236 0.000034 14 Atom 0.000006 -0.000663 -0.000003 15 Atom 0.005703 0.007162 0.004572 16 Atom 0.000870 0.000779 0.008475 17 Atom 0.003656 0.002941 0.002882 18 Atom 0.003747 0.008814 0.004786 19 Atom -0.562999 -0.959929 0.812116 20 Atom -1.047500 -1.723907 1.411896 21 Atom 0.001821 0.000236 0.000093 22 Atom 0.000965 0.000259 0.000125 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0046 -2.470 -0.882 -0.824 0.8557 -0.0583 0.5142 1 H(1) Bbb -0.0045 -2.401 -0.857 -0.801 -0.5043 0.1290 0.8539 Bcc 0.0091 4.872 1.738 1.625 0.1161 0.9899 -0.0810 Baa -0.0056 -0.755 -0.269 -0.252 0.7823 -0.3317 0.5273 2 C(13) Bbb -0.0038 -0.513 -0.183 -0.171 -0.3991 0.3831 0.8330 Bcc 0.0094 1.268 0.452 0.423 0.4783 0.8621 -0.1673 Baa -0.0048 -2.546 -0.908 -0.849 0.7152 0.0737 0.6950 3 H(1) Bbb -0.0045 -2.405 -0.858 -0.802 -0.5755 0.6263 0.5259 Bcc 0.0093 4.951 1.767 1.651 0.3966 0.7761 -0.4903 Baa -0.0026 -1.386 -0.495 -0.462 0.6539 -0.3684 0.6608 4 H(1) Bbb -0.0022 -1.198 -0.427 -0.400 -0.5268 0.4053 0.7472 Bcc 0.0048 2.584 0.922 0.862 0.5431 0.8367 -0.0710 Baa -0.0074 -0.989 -0.353 -0.330 0.0622 -0.3761 0.9245 5 C(13) Bbb -0.0070 -0.934 -0.333 -0.311 -0.6506 0.6871 0.3233 Bcc 0.0143 1.923 0.686 0.641 0.7569 0.6216 0.2019 Baa -0.0157 -2.111 -0.753 -0.704 0.0330 -0.0139 0.9994 6 C(13) Bbb -0.0032 -0.430 -0.153 -0.143 0.5687 0.8225 -0.0073 Bcc 0.0189 2.541 0.907 0.847 0.8219 -0.5686 -0.0351 Baa -0.0112 -5.963 -2.128 -1.989 0.0143 0.3377 0.9411 7 H(1) Bbb -0.0076 -4.037 -1.440 -1.346 0.0616 0.9392 -0.3379 Bcc 0.0187 10.000 3.568 3.335 0.9980 -0.0628 0.0074 Baa -0.0049 -2.596 -0.926 -0.866 -0.2851 0.9168 -0.2795 8 H(1) Bbb -0.0044 -2.358 -0.842 -0.787 0.3771 0.3754 0.8467 Bcc 0.0093 4.955 1.768 1.653 0.8812 0.1360 -0.4527 Baa -0.0026 -0.347 -0.124 -0.116 -0.0688 -0.0985 0.9928 9 C(13) Bbb -0.0023 -0.315 -0.112 -0.105 -0.2474 0.9657 0.0787 Bcc 0.0049 0.661 0.236 0.221 0.9665 0.2402 0.0908 Baa -0.0020 -1.079 -0.385 -0.360 -0.0958 0.9634 -0.2505 10 H(1) Bbb -0.0019 -1.031 -0.368 -0.344 -0.4307 0.1868 0.8830 Bcc 0.0040 2.111 0.753 0.704 0.8974 0.1925 0.3970 Baa -0.0016 -0.213 -0.076 -0.071 0.0111 -0.2819 0.9594 11 C(13) Bbb -0.0014 -0.190 -0.068 -0.064 0.1081 0.9541 0.2791 Bcc 0.0030 0.404 0.144 0.135 0.9941 -0.1007 -0.0410 Baa -0.0014 -0.734 -0.262 -0.245 -0.0227 0.1542 0.9878 12 H(1) Bbb -0.0012 -0.623 -0.222 -0.208 0.2329 0.9617 -0.1448 Bcc 0.0025 1.358 0.484 0.453 0.9722 -0.2268 0.0577 Baa -0.0007 -0.397 -0.142 -0.132 0.0307 0.7996 -0.5998 13 H(1) Bbb -0.0007 -0.371 -0.132 -0.124 -0.1155 0.5989 0.7925 Bcc 0.0014 0.769 0.274 0.256 0.9928 0.0450 0.1107 Baa -0.0011 -0.572 -0.204 -0.191 0.0053 0.9995 0.0327 14 H(1) Bbb -0.0010 -0.543 -0.194 -0.181 0.2186 -0.0330 0.9753 Bcc 0.0021 1.115 0.398 0.372 0.9758 0.0020 -0.2186 Baa -0.0146 -1.963 -0.700 -0.655 0.8254 -0.5543 -0.1072 15 C(13) Bbb -0.0053 -0.717 -0.256 -0.239 0.4976 0.8039 -0.3257 Bcc 0.0200 2.679 0.956 0.894 0.2667 0.2155 0.9394 Baa -0.0057 -3.063 -1.093 -1.022 -0.4767 0.6446 -0.5977 16 H(1) Bbb -0.0056 -2.980 -1.063 -0.994 0.8763 0.2951 -0.3807 Bcc 0.0113 6.043 2.156 2.016 0.0690 0.7053 0.7056 Baa -0.0036 -1.942 -0.693 -0.648 0.7642 -0.6341 -0.1181 17 H(1) Bbb -0.0027 -1.441 -0.514 -0.481 -0.2708 -0.4816 0.8335 Bcc 0.0063 3.383 1.207 1.128 0.5854 0.6050 0.5397 Baa -0.0081 -4.305 -1.536 -1.436 0.8578 -0.2282 -0.4605 18 H(1) Bbb -0.0056 -2.994 -1.068 -0.999 0.0289 0.9160 -0.4002 Bcc 0.0137 7.299 2.605 2.435 0.5131 0.3300 0.7924 Baa -0.8798 63.665 22.717 21.236 -0.1302 0.8038 -0.5805 19 O(17) Bbb -0.7848 56.785 20.262 18.941 0.8323 0.4068 0.3765 Bcc 1.6646 -120.450 -42.980 -40.178 -0.5388 0.4342 0.7220 Baa -1.5136 109.525 39.081 36.534 0.1792 0.8962 -0.4058 20 O(17) Bbb -1.4651 106.014 37.828 35.362 0.8234 0.0890 0.5604 Bcc 2.9787 -215.539 -76.910 -71.896 -0.5384 0.4346 0.7220 Baa -0.0017 0.122 0.043 0.041 -0.0996 0.0516 0.9937 21 O(17) Bbb -0.0011 0.083 0.030 0.028 -0.5421 0.8346 -0.0977 Bcc 0.0028 -0.205 -0.073 -0.068 0.8344 0.5485 0.0552 Baa -0.0008 -0.447 -0.159 -0.149 -0.1348 0.0116 0.9908 22 H(1) Bbb -0.0008 -0.436 -0.156 -0.146 -0.4320 0.8992 -0.0693 Bcc 0.0017 0.883 0.315 0.295 0.8918 0.4373 0.1162 --------------------------------------------------------------------------------- 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 --- -11.4291 -5.3157 0.0011 0.0012 0.0013 2.8744 Low frequencies --- 54.8674 107.2496 134.0347 Diagonal vibrational polarizability: 22.0122022 11.6236025 39.5548581 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 -- 54.8364 107.2484 134.0327 Red. masses -- 3.6939 4.3236 3.5565 Frc consts -- 0.0065 0.0293 0.0376 IR Inten -- 1.9032 4.0570 0.1663 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 0.00 0.12 0.14 -0.06 -0.09 0.05 -0.03 -0.22 2 6 0.01 0.04 0.15 0.17 -0.07 0.02 0.10 -0.04 -0.04 3 1 0.09 0.12 0.14 0.29 -0.06 0.02 0.28 -0.11 -0.02 4 1 -0.03 0.05 0.24 0.15 -0.09 0.12 0.05 0.00 0.06 5 6 -0.01 -0.01 0.06 0.04 -0.08 0.02 0.00 0.02 0.07 6 6 0.00 0.01 0.07 0.02 -0.14 0.12 -0.06 -0.09 0.17 7 1 0.03 0.02 0.15 0.05 -0.10 0.30 -0.08 -0.04 0.35 8 1 -0.05 -0.06 0.06 -0.03 -0.31 0.10 -0.12 -0.27 0.15 9 6 0.02 0.09 -0.01 0.06 0.01 0.00 0.00 -0.02 0.03 10 1 0.04 0.31 0.01 0.16 -0.01 0.02 0.13 -0.03 0.05 11 6 -0.03 -0.05 0.16 0.13 0.14 -0.10 -0.02 0.02 -0.12 12 1 -0.05 0.01 0.41 0.26 0.10 -0.13 0.04 0.01 -0.13 13 1 0.00 0.03 0.07 0.13 0.22 -0.16 0.03 0.04 -0.23 14 1 -0.07 -0.31 0.13 0.04 0.21 -0.11 -0.16 0.06 -0.14 15 6 -0.08 -0.10 0.07 -0.07 -0.09 0.01 -0.05 0.15 0.05 16 1 -0.10 -0.15 0.06 -0.05 -0.04 -0.05 0.03 0.35 -0.03 17 1 -0.12 -0.10 0.15 -0.06 -0.13 0.07 0.05 0.01 0.07 18 1 -0.07 -0.13 0.02 -0.15 -0.09 0.01 -0.26 0.16 0.10 19 8 0.02 0.02 -0.04 0.05 0.00 -0.11 -0.05 0.07 0.10 20 8 -0.01 -0.01 -0.12 -0.26 0.14 0.08 0.14 -0.10 -0.20 21 8 0.08 0.02 -0.30 -0.10 0.04 -0.02 -0.08 -0.01 -0.01 22 1 0.10 0.06 -0.36 -0.06 0.10 -0.14 -0.01 0.00 -0.16 4 5 6 A A A Frequencies -- 178.1166 216.7602 246.6416 Red. masses -- 3.3733 1.1233 1.0692 Frc consts -- 0.0631 0.0311 0.0383 IR Inten -- 1.6931 0.2546 1.7805 Atom AN X Y Z X Y Z X Y Z 1 1 0.20 0.11 0.18 -0.31 -0.28 -0.34 0.00 0.00 -0.01 2 6 0.07 -0.02 0.00 -0.03 0.02 0.01 0.01 0.01 0.00 3 1 -0.17 -0.03 0.00 0.49 0.10 0.00 0.02 0.02 0.00 4 1 0.21 -0.15 -0.18 -0.33 0.27 0.43 0.00 0.02 0.02 5 6 0.04 -0.04 -0.02 0.01 0.00 -0.02 0.01 0.00 -0.01 6 6 -0.02 -0.09 -0.10 0.00 -0.01 -0.03 0.00 0.00 -0.01 7 1 -0.03 -0.09 -0.12 -0.02 -0.01 -0.04 0.00 0.00 -0.05 8 1 0.00 -0.05 -0.09 0.01 0.00 -0.03 0.02 0.04 -0.01 9 6 -0.07 -0.02 -0.02 -0.01 -0.02 -0.01 -0.01 -0.01 0.01 10 1 -0.15 0.01 -0.03 -0.03 -0.03 -0.02 0.00 -0.03 0.00 11 6 0.08 0.07 0.16 0.02 0.00 0.03 -0.02 -0.02 -0.02 12 1 0.16 0.06 0.19 0.02 -0.01 0.00 0.21 0.04 0.49 13 1 -0.02 0.21 0.27 -0.01 0.00 0.08 0.12 0.32 -0.43 14 1 0.21 0.02 0.17 0.07 0.01 0.04 -0.39 -0.43 -0.10 15 6 0.21 -0.05 0.00 0.04 0.00 -0.01 0.01 0.00 -0.01 16 1 0.23 -0.06 0.12 0.11 0.12 0.00 0.01 -0.02 0.00 17 1 0.24 -0.03 -0.08 0.13 -0.11 0.00 0.01 0.01 -0.01 18 1 0.28 -0.05 -0.01 -0.08 -0.02 -0.04 0.03 -0.01 -0.01 19 8 -0.09 0.11 0.11 0.00 0.01 0.01 0.02 0.00 -0.01 20 8 -0.03 0.00 -0.10 0.01 0.01 0.02 0.02 0.01 0.01 21 8 -0.17 0.00 -0.05 -0.04 -0.01 -0.01 -0.03 0.00 0.03 22 1 -0.23 0.10 0.03 -0.05 0.01 0.01 -0.10 0.06 0.16 7 8 9 A A A Frequencies -- 258.2531 276.0726 294.3042 Red. masses -- 4.0349 1.1504 1.1235 Frc consts -- 0.1586 0.0517 0.0573 IR Inten -- 0.9557 0.4532 98.3057 Atom AN X Y Z X Y Z X Y Z 1 1 0.22 0.19 0.12 -0.12 -0.11 -0.08 0.00 -0.02 -0.04 2 6 0.16 0.10 0.08 -0.04 -0.01 0.00 0.01 -0.01 0.00 3 1 0.17 0.22 0.06 0.07 -0.01 0.00 0.05 -0.03 0.00 4 1 0.23 -0.04 0.16 -0.13 0.08 0.07 0.00 -0.01 0.02 5 6 0.02 0.03 -0.03 0.01 0.00 0.01 0.00 0.00 0.02 6 6 -0.05 -0.04 -0.02 0.00 -0.02 0.04 0.00 0.00 0.01 7 1 -0.12 -0.02 0.00 -0.01 0.00 0.09 0.02 0.00 0.01 8 1 -0.05 -0.06 -0.03 0.00 -0.07 0.04 -0.02 -0.01 0.01 9 6 -0.10 -0.04 -0.02 0.01 -0.01 0.02 0.02 0.00 -0.02 10 1 -0.12 -0.02 -0.02 0.03 0.00 0.03 0.02 0.03 -0.01 11 6 -0.09 -0.02 0.00 -0.01 -0.01 -0.02 0.01 -0.02 -0.01 12 1 -0.18 -0.04 -0.17 -0.02 -0.01 -0.04 -0.03 -0.02 -0.09 13 1 -0.13 -0.14 0.13 0.01 -0.03 -0.03 0.00 -0.06 0.03 14 1 0.03 0.11 0.02 -0.03 0.02 -0.02 0.06 0.05 0.00 15 6 -0.08 -0.02 -0.03 0.05 0.03 0.01 -0.02 0.01 0.01 16 1 -0.23 -0.28 -0.09 -0.16 -0.44 0.07 -0.06 -0.05 -0.01 17 1 -0.28 0.20 0.01 -0.23 0.46 -0.14 -0.07 0.08 0.01 18 1 0.14 0.01 -0.01 0.59 0.11 0.11 0.03 0.03 0.04 19 8 0.12 -0.04 -0.08 0.01 0.01 -0.01 -0.01 0.01 0.02 20 8 0.23 0.04 0.14 -0.03 0.01 -0.04 -0.02 -0.01 -0.01 21 8 -0.21 -0.03 -0.06 -0.01 0.00 0.01 0.04 -0.01 -0.06 22 1 -0.25 0.08 -0.01 0.05 -0.03 -0.10 -0.42 0.29 0.83 10 11 12 A A A Frequencies -- 309.7530 321.5329 363.4807 Red. masses -- 2.8357 2.4347 2.6757 Frc consts -- 0.1603 0.1483 0.2083 IR Inten -- 1.8064 2.8342 2.0631 Atom AN X Y Z X Y Z X Y Z 1 1 0.16 0.01 -0.36 0.05 0.05 -0.05 0.15 0.07 0.20 2 6 0.20 -0.07 -0.08 0.06 0.02 0.02 0.10 0.01 0.16 3 1 0.50 -0.13 -0.07 0.18 0.07 0.01 0.18 0.23 0.12 4 1 0.17 -0.12 0.12 0.06 -0.03 0.15 0.15 -0.14 0.35 5 6 -0.02 -0.04 -0.02 -0.04 -0.01 -0.01 -0.02 -0.07 0.00 6 6 -0.01 0.05 -0.04 -0.01 0.00 -0.09 0.00 0.01 -0.07 7 1 0.10 0.02 -0.06 0.00 -0.03 -0.22 0.08 -0.03 -0.16 8 1 0.01 0.07 -0.04 -0.02 0.14 -0.09 -0.01 0.12 -0.06 9 6 -0.04 0.12 0.00 0.02 -0.06 -0.06 -0.03 0.03 -0.03 10 1 -0.07 0.12 -0.01 -0.05 -0.09 -0.06 -0.07 0.02 -0.04 11 6 -0.16 0.01 -0.01 0.16 0.05 0.02 -0.04 0.01 0.01 12 1 -0.30 0.05 0.00 0.38 0.02 0.11 -0.07 0.02 0.03 13 1 -0.11 -0.13 -0.05 0.10 0.29 0.02 -0.04 0.00 0.02 14 1 -0.19 -0.03 -0.02 0.18 0.00 0.01 -0.02 -0.02 0.01 15 6 0.02 -0.13 -0.01 -0.18 0.03 -0.02 0.06 0.19 -0.02 16 1 -0.04 -0.27 0.06 -0.32 -0.20 -0.17 0.11 0.34 -0.09 17 1 -0.05 -0.07 0.03 -0.38 0.24 0.04 0.12 0.25 -0.26 18 1 0.14 -0.17 -0.09 -0.02 0.07 0.04 0.03 0.34 0.25 19 8 -0.09 0.01 0.08 -0.11 0.04 0.10 0.00 -0.13 -0.05 20 8 -0.01 -0.03 0.03 0.02 -0.02 0.03 -0.11 -0.11 -0.02 21 8 0.08 0.11 0.04 0.07 -0.07 0.00 0.02 0.03 0.01 22 1 0.12 -0.02 0.01 0.14 -0.17 -0.11 0.04 -0.03 -0.01 13 14 15 A A A Frequencies -- 412.5278 458.7433 491.0098 Red. masses -- 2.3227 2.7435 2.5172 Frc consts -- 0.2329 0.3402 0.3576 IR Inten -- 3.1967 10.1967 10.7532 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.12 -0.17 0.04 0.08 -0.26 0.04 0.08 0.04 2 6 0.02 -0.11 -0.04 0.03 -0.03 -0.06 0.02 0.07 -0.01 3 1 0.04 -0.32 0.00 0.15 -0.22 -0.03 0.03 0.17 -0.03 4 1 -0.02 -0.02 -0.15 0.05 -0.05 -0.08 0.04 0.01 0.05 5 6 0.06 -0.01 0.12 -0.08 0.04 0.08 0.01 0.02 -0.06 6 6 0.07 0.09 -0.08 -0.11 0.07 0.00 0.10 0.08 0.06 7 1 0.10 -0.01 -0.47 -0.13 0.04 -0.14 0.03 0.01 -0.29 8 1 0.11 0.50 -0.06 -0.11 0.22 0.01 0.42 0.38 0.12 9 6 0.02 -0.02 -0.02 -0.13 -0.04 0.03 0.04 -0.03 0.23 10 1 0.00 -0.03 -0.02 -0.16 -0.01 0.03 0.13 0.07 0.25 11 6 0.00 -0.06 0.00 -0.03 0.15 0.01 -0.02 0.03 -0.02 12 1 -0.11 -0.04 0.00 0.29 0.05 -0.06 0.06 -0.03 -0.21 13 1 0.00 -0.15 0.03 -0.08 0.40 0.00 0.08 -0.03 -0.19 14 1 0.03 -0.10 0.00 -0.07 0.31 0.02 -0.27 0.29 -0.04 15 6 -0.07 0.04 0.12 0.06 0.00 0.13 0.02 -0.02 -0.09 16 1 -0.11 0.02 -0.03 0.11 0.02 0.31 0.02 -0.04 -0.05 17 1 -0.13 0.08 0.19 0.14 -0.05 0.03 0.02 -0.04 -0.06 18 1 -0.12 0.07 0.17 0.12 -0.03 0.08 0.03 -0.05 -0.14 19 8 0.11 0.02 0.03 0.06 -0.05 -0.09 -0.07 -0.02 0.04 20 8 -0.05 0.02 -0.04 0.01 0.00 0.00 -0.04 -0.05 0.01 21 8 -0.12 0.02 -0.02 0.09 -0.13 -0.06 -0.05 -0.09 -0.09 22 1 -0.06 0.09 -0.18 0.04 -0.22 0.11 -0.09 0.13 -0.11 16 17 18 A A A Frequencies -- 511.5240 585.0708 767.6479 Red. masses -- 3.1301 3.5787 3.8797 Frc consts -- 0.4826 0.7218 1.3470 IR Inten -- 8.3288 1.6400 1.1870 Atom AN X Y Z X Y Z X Y Z 1 1 0.12 0.34 -0.27 -0.03 0.02 0.03 0.06 0.03 0.02 2 6 0.05 0.15 -0.10 0.01 0.15 -0.07 -0.02 -0.12 0.07 3 1 0.19 0.06 -0.08 -0.08 0.15 -0.07 0.10 -0.08 0.06 4 1 0.14 0.02 -0.05 -0.05 0.28 -0.14 0.09 -0.33 0.21 5 6 -0.08 0.15 0.03 0.22 0.11 0.00 -0.10 -0.02 -0.01 6 6 -0.05 0.12 0.06 0.01 -0.02 -0.05 -0.11 0.20 0.12 7 1 -0.14 0.15 0.11 -0.11 0.07 0.24 -0.13 0.21 0.13 8 1 -0.12 0.04 0.05 -0.09 -0.30 -0.07 -0.19 0.16 0.11 9 6 0.09 -0.03 -0.06 -0.08 0.00 -0.05 -0.02 -0.01 -0.04 10 1 0.18 -0.09 -0.06 -0.19 -0.01 -0.06 0.11 -0.07 -0.03 11 6 0.14 -0.12 0.00 -0.08 0.07 0.01 0.03 -0.03 -0.02 12 1 0.04 -0.07 0.09 0.00 0.05 0.02 0.12 -0.03 0.06 13 1 0.08 -0.14 0.11 -0.10 0.15 0.01 -0.09 0.12 0.14 14 1 0.29 -0.27 0.01 -0.08 0.08 0.01 0.22 -0.10 0.00 15 6 0.03 -0.02 0.07 -0.01 0.00 -0.02 0.00 -0.04 -0.26 16 1 0.05 -0.10 0.34 -0.14 -0.15 -0.27 0.03 -0.04 -0.13 17 1 0.08 -0.07 0.05 -0.19 -0.01 0.38 0.08 -0.07 -0.37 18 1 0.17 -0.12 -0.12 -0.15 -0.11 -0.19 0.08 -0.07 -0.33 19 8 -0.06 -0.11 -0.04 0.15 -0.07 0.15 0.20 0.05 0.14 20 8 -0.06 -0.10 0.01 -0.15 -0.12 -0.03 -0.04 0.01 -0.03 21 8 -0.08 0.03 0.02 0.02 -0.04 0.01 -0.02 -0.03 0.00 22 1 -0.06 0.14 -0.07 0.02 -0.15 0.06 -0.02 -0.02 0.00 19 20 21 A A A Frequencies -- 815.2608 881.9011 904.7165 Red. masses -- 3.5734 2.6225 1.5381 Frc consts -- 1.3993 1.2017 0.7417 IR Inten -- 10.2646 10.2651 1.5317 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 -0.39 0.15 0.04 0.14 -0.04 -0.05 -0.12 0.05 2 6 0.07 -0.14 0.12 -0.03 0.02 -0.03 0.04 0.06 -0.03 3 1 -0.09 -0.37 0.16 0.05 0.12 -0.05 -0.10 0.04 -0.02 4 1 -0.07 0.16 -0.14 0.04 -0.12 0.07 -0.08 0.26 -0.13 5 6 0.22 0.11 0.06 -0.05 -0.05 -0.03 0.03 -0.02 0.04 6 6 -0.01 0.18 0.06 0.18 0.07 0.02 -0.05 -0.10 0.12 7 1 -0.11 0.24 0.24 0.35 0.09 0.26 0.01 -0.23 -0.41 8 1 -0.10 0.00 0.04 0.14 -0.19 0.00 0.07 0.45 0.16 9 6 -0.01 0.00 -0.05 0.08 0.05 -0.10 0.00 -0.02 -0.05 10 1 0.02 -0.08 -0.05 0.13 -0.19 -0.11 0.29 -0.06 -0.01 11 6 -0.03 0.02 -0.01 -0.10 0.13 -0.02 -0.04 0.05 -0.04 12 1 0.01 0.03 0.08 -0.35 0.26 0.27 -0.13 0.12 0.18 13 1 -0.12 0.12 0.12 -0.21 0.07 0.22 -0.19 0.09 0.22 14 1 0.13 -0.06 0.01 0.17 -0.20 0.00 0.25 -0.19 -0.01 15 6 0.06 0.02 -0.08 -0.03 -0.01 0.05 -0.01 -0.01 -0.05 16 1 -0.03 -0.06 -0.31 0.01 0.05 0.14 0.01 0.00 0.00 17 1 -0.08 0.04 0.18 0.03 0.00 -0.09 0.03 -0.01 -0.12 18 1 -0.05 -0.03 -0.15 0.03 0.04 0.14 0.05 0.00 -0.03 19 8 -0.20 -0.05 -0.11 -0.01 0.02 0.01 -0.01 0.00 0.00 20 8 0.03 0.00 0.02 0.00 0.01 0.00 0.00 -0.01 0.00 21 8 -0.03 -0.06 0.00 -0.05 -0.19 0.02 0.02 0.03 0.00 22 1 -0.03 -0.03 0.00 -0.07 -0.05 0.00 0.02 -0.10 0.07 22 23 24 A A A Frequencies -- 955.7188 966.6432 1016.0520 Red. masses -- 1.3906 1.7278 1.8679 Frc consts -- 0.7484 0.9512 1.1362 IR Inten -- 1.6640 6.8176 3.4973 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 -0.12 0.28 -0.01 0.07 -0.10 -0.01 0.17 -0.21 2 6 -0.02 -0.10 -0.04 -0.01 -0.02 0.06 -0.03 0.00 0.09 3 1 0.00 0.37 -0.11 0.05 -0.23 0.09 0.08 -0.39 0.15 4 1 0.00 -0.26 0.31 0.03 -0.05 -0.03 0.06 -0.05 -0.10 5 6 0.00 0.04 -0.07 -0.02 0.08 0.05 -0.03 0.09 0.06 6 6 -0.01 -0.02 0.02 -0.06 -0.08 -0.06 0.14 -0.08 -0.02 7 1 -0.05 -0.04 -0.09 -0.21 -0.06 -0.14 0.19 -0.09 0.00 8 1 0.08 0.07 0.03 -0.18 0.02 -0.07 0.19 -0.10 -0.01 9 6 0.00 -0.01 0.00 0.10 0.02 0.01 -0.01 -0.06 -0.03 10 1 0.09 -0.02 0.01 0.03 -0.02 0.01 -0.04 -0.03 -0.04 11 6 -0.01 0.01 -0.01 0.04 0.12 0.04 -0.08 -0.03 0.01 12 1 -0.02 0.02 0.05 -0.51 0.26 0.09 0.23 -0.12 -0.05 13 1 -0.06 0.03 0.06 0.27 -0.39 -0.15 -0.18 0.25 0.07 14 1 0.07 -0.05 -0.01 -0.24 -0.07 -0.01 0.01 0.13 0.03 15 6 0.01 0.11 0.05 -0.01 0.04 -0.06 -0.06 0.07 -0.07 16 1 -0.08 -0.17 0.23 -0.02 -0.05 0.08 -0.01 -0.04 0.36 17 1 -0.03 -0.08 0.46 0.02 -0.05 0.01 0.10 -0.12 -0.09 18 1 0.01 -0.16 -0.41 0.06 -0.08 -0.27 0.16 -0.11 -0.40 19 8 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 21 8 0.01 0.01 0.00 0.00 -0.06 0.01 0.01 0.06 0.00 22 1 0.01 -0.01 0.01 -0.01 0.04 -0.01 0.02 0.01 0.00 25 26 27 A A A Frequencies -- 1027.1043 1072.5724 1108.3147 Red. masses -- 1.3243 1.8338 1.7360 Frc consts -- 0.8231 1.2430 1.2564 IR Inten -- 2.4825 2.4351 8.7535 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 -0.39 0.25 0.02 0.20 -0.13 -0.05 -0.10 -0.03 2 6 0.10 -0.01 -0.03 -0.04 0.03 0.01 0.03 -0.01 0.05 3 1 -0.20 0.14 -0.05 0.07 -0.07 0.03 -0.03 -0.21 0.08 4 1 -0.12 0.32 -0.08 0.04 -0.06 -0.01 0.00 0.09 -0.10 5 6 0.00 -0.01 0.00 -0.03 -0.02 0.04 -0.01 0.03 -0.08 6 6 0.01 0.03 0.01 0.04 -0.03 0.08 0.01 0.00 -0.05 7 1 0.20 0.00 0.05 0.41 -0.14 -0.05 -0.22 0.09 0.07 8 1 -0.17 0.04 -0.02 0.04 0.18 0.09 0.45 -0.20 0.00 9 6 -0.02 0.05 -0.03 -0.12 0.14 -0.05 -0.12 0.04 0.11 10 1 -0.19 0.07 -0.05 -0.25 0.23 -0.05 0.04 0.00 0.13 11 6 0.03 -0.02 0.03 0.09 -0.04 -0.01 0.07 0.01 -0.11 12 1 0.02 -0.04 -0.10 0.02 -0.04 -0.08 -0.13 0.12 0.18 13 1 0.13 -0.09 -0.13 0.19 -0.19 -0.13 0.00 -0.17 0.12 14 1 -0.13 0.08 0.01 0.01 -0.07 -0.03 0.34 -0.38 -0.10 15 6 -0.09 0.02 -0.01 0.07 0.03 -0.03 -0.04 0.00 0.03 16 1 0.04 0.05 0.46 -0.04 -0.11 -0.21 0.02 0.06 0.19 17 1 0.14 -0.12 -0.25 -0.07 0.03 0.27 0.04 -0.02 -0.08 18 1 0.19 -0.04 -0.14 -0.09 -0.06 -0.18 0.05 0.02 0.05 19 8 0.01 0.00 0.01 -0.01 0.00 -0.02 0.02 0.00 0.02 20 8 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 21 8 -0.02 -0.04 0.01 -0.03 -0.05 0.01 0.00 0.02 -0.03 22 1 -0.01 -0.07 0.01 0.00 -0.45 0.14 0.01 -0.28 0.11 28 29 30 A A A Frequencies -- 1130.2777 1182.8853 1206.3860 Red. masses -- 1.8804 2.5449 1.6976 Frc consts -- 1.4154 2.0980 1.4556 IR Inten -- 21.6693 97.7923 2.7015 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 0.15 0.07 0.10 0.24 0.03 0.05 0.09 0.03 2 6 -0.06 -0.04 -0.04 -0.08 -0.03 -0.03 -0.02 0.01 -0.05 3 1 0.13 0.20 -0.08 0.19 0.16 -0.06 0.02 0.19 -0.08 4 1 0.05 -0.28 0.20 0.05 -0.29 0.18 -0.02 -0.02 0.07 5 6 0.10 0.06 0.02 0.17 0.08 0.06 0.02 -0.04 0.13 6 6 0.08 0.02 0.08 -0.05 -0.08 -0.05 0.03 0.02 -0.02 7 1 -0.25 0.07 -0.01 -0.10 -0.07 -0.09 0.38 -0.04 0.12 8 1 0.12 0.09 0.09 -0.15 0.08 -0.06 -0.37 -0.01 -0.07 9 6 -0.06 -0.11 -0.08 0.02 0.20 0.05 -0.07 -0.07 0.12 10 1 -0.16 -0.03 -0.09 0.09 0.30 0.08 -0.39 -0.36 0.05 11 6 0.04 0.04 0.05 -0.02 -0.06 -0.06 0.03 0.03 -0.07 12 1 -0.19 0.07 -0.05 0.24 -0.11 0.01 -0.11 0.10 0.14 13 1 0.17 -0.18 -0.11 -0.12 0.15 0.06 -0.04 -0.12 0.12 14 1 -0.22 0.02 0.01 0.26 -0.03 -0.01 0.15 -0.24 -0.07 15 6 -0.06 -0.06 0.00 -0.08 -0.04 -0.01 0.00 0.01 -0.04 16 1 0.06 0.14 0.09 0.07 0.16 0.19 -0.01 -0.04 -0.02 17 1 0.06 -0.01 -0.32 0.09 -0.05 -0.33 0.03 -0.03 -0.04 18 1 0.10 0.07 0.21 0.18 0.05 0.11 0.02 -0.04 -0.13 19 8 -0.03 -0.02 0.01 -0.02 -0.05 0.02 -0.02 -0.02 -0.01 20 8 0.00 0.02 -0.01 0.01 0.04 -0.02 0.01 0.03 -0.01 21 8 0.00 0.07 -0.03 -0.01 -0.09 0.04 0.03 0.03 -0.03 22 1 0.03 -0.44 0.16 -0.02 0.18 -0.07 0.01 0.30 -0.11 31 32 33 A A A Frequencies -- 1277.1708 1282.2738 1293.7864 Red. masses -- 3.6704 2.9558 1.7832 Frc consts -- 3.5275 2.8635 1.7587 IR Inten -- 7.1232 5.7449 59.0256 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 -0.24 0.36 -0.05 0.09 -0.12 0.04 0.17 -0.09 2 6 0.04 -0.09 -0.08 -0.06 0.01 0.04 -0.03 0.02 -0.01 3 1 -0.14 0.22 -0.11 0.14 -0.18 0.07 0.06 0.10 -0.03 4 1 -0.13 0.00 0.31 0.12 -0.19 -0.06 -0.01 0.02 -0.06 5 6 -0.15 0.24 0.18 0.11 -0.03 -0.14 0.06 -0.14 0.06 6 6 0.06 -0.07 -0.06 -0.01 -0.01 0.10 0.01 0.05 -0.06 7 1 0.09 -0.05 0.00 -0.08 -0.03 -0.08 -0.11 0.10 0.05 8 1 0.16 -0.12 -0.05 -0.15 0.23 0.09 -0.39 -0.07 -0.12 9 6 0.01 0.02 0.02 -0.03 0.01 -0.03 0.03 -0.01 0.06 10 1 0.06 0.10 0.04 -0.51 -0.12 -0.10 0.46 0.09 0.13 11 6 -0.02 -0.01 -0.02 0.02 0.00 -0.01 -0.02 -0.01 0.00 12 1 0.05 -0.01 0.02 -0.04 0.02 -0.01 0.05 -0.01 0.05 13 1 -0.04 0.02 0.02 0.01 -0.02 0.00 -0.04 0.02 0.03 14 1 0.07 -0.01 0.00 0.01 -0.07 -0.02 0.01 0.05 0.01 15 6 0.05 -0.09 -0.03 -0.03 0.01 0.03 -0.02 0.05 -0.01 16 1 0.05 0.10 -0.41 0.02 0.03 0.20 -0.05 -0.07 0.08 17 1 -0.10 0.19 -0.22 0.02 -0.05 0.04 0.09 -0.11 0.02 18 1 -0.12 0.00 0.12 0.07 0.04 0.09 0.07 -0.04 -0.17 19 8 0.03 0.16 -0.09 0.02 0.20 -0.09 0.00 0.09 -0.05 20 8 -0.03 -0.16 0.08 -0.03 -0.18 0.09 0.00 -0.07 0.04 21 8 -0.01 0.00 0.00 0.03 -0.02 0.02 -0.04 0.03 -0.02 22 1 0.00 -0.10 0.03 0.00 0.48 -0.17 0.01 -0.57 0.20 34 35 36 A A A Frequencies -- 1344.3134 1355.1859 1396.2587 Red. masses -- 1.3171 1.5145 1.2559 Frc consts -- 1.4024 1.6388 1.4426 IR Inten -- 8.0097 4.7159 9.2618 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 -0.04 0.04 0.08 0.15 -0.01 -0.05 -0.07 0.04 2 6 -0.02 0.00 0.01 -0.01 0.00 -0.02 -0.01 0.02 -0.01 3 1 0.08 -0.13 0.03 0.03 0.16 -0.05 0.02 -0.06 0.00 4 1 0.07 -0.14 0.04 -0.07 0.10 -0.03 0.06 -0.09 0.03 5 6 0.05 0.06 -0.06 0.04 -0.09 0.12 0.02 -0.01 0.01 6 6 -0.11 0.02 -0.02 -0.07 0.02 -0.02 -0.05 0.03 -0.01 7 1 0.73 -0.16 0.05 -0.12 0.07 0.10 0.27 -0.04 0.00 8 1 0.05 -0.05 0.00 0.70 -0.13 0.08 0.10 -0.11 0.00 9 6 -0.04 -0.02 0.00 -0.06 0.02 -0.06 0.01 -0.11 -0.01 10 1 0.46 -0.29 0.04 0.16 -0.09 -0.05 -0.08 0.85 0.06 11 6 0.01 0.01 0.04 0.02 0.01 0.04 0.03 0.01 -0.05 12 1 0.02 -0.02 -0.07 -0.04 -0.02 -0.14 -0.17 0.10 0.12 13 1 0.08 -0.09 -0.06 0.10 -0.02 -0.11 -0.11 0.05 0.18 14 1 -0.09 0.01 0.03 -0.04 -0.04 0.02 -0.11 0.01 -0.06 15 6 -0.02 -0.02 0.02 -0.02 0.04 0.00 -0.01 0.00 0.00 16 1 0.02 0.07 0.01 -0.09 -0.08 -0.10 0.01 0.03 0.01 17 1 0.00 0.00 -0.04 0.15 -0.10 -0.13 0.00 0.01 -0.03 18 1 0.06 0.02 0.07 0.08 -0.08 -0.22 0.01 -0.03 -0.06 19 8 0.01 0.01 0.00 -0.01 0.02 -0.02 0.00 0.00 0.00 20 8 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 21 8 0.00 0.01 -0.01 0.02 -0.02 0.02 0.00 -0.01 0.03 22 1 0.00 -0.06 0.02 -0.01 0.33 -0.11 0.00 0.08 -0.03 37 38 39 A A A Frequencies -- 1409.9313 1419.3291 1425.6226 Red. masses -- 1.3697 1.2735 1.2687 Frc consts -- 1.6042 1.5115 1.5192 IR Inten -- 20.8258 18.3383 10.5770 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 0.16 -0.15 -0.03 -0.04 -0.01 -0.22 -0.39 0.19 2 6 0.00 -0.06 0.05 0.00 0.01 0.00 0.00 0.12 -0.06 3 1 0.04 0.22 0.00 0.00 0.00 0.00 -0.06 -0.41 0.04 4 1 -0.08 0.16 -0.22 0.03 -0.03 -0.01 0.24 -0.38 0.31 5 6 0.00 0.03 -0.07 0.00 0.00 -0.01 0.01 -0.03 0.02 6 6 0.00 0.00 0.02 0.01 0.01 0.00 0.02 0.00 0.00 7 1 0.08 -0.04 -0.06 0.01 0.00 -0.01 -0.14 0.02 -0.05 8 1 -0.12 0.01 0.00 -0.07 0.00 -0.01 -0.04 -0.03 -0.01 9 6 0.02 0.00 0.01 0.02 -0.04 -0.01 0.00 0.03 0.00 10 1 -0.09 -0.01 0.00 -0.03 0.25 0.01 -0.02 -0.13 -0.01 11 6 0.01 -0.01 -0.01 -0.10 0.10 0.04 0.00 -0.01 0.00 12 1 -0.04 0.02 0.07 0.47 -0.12 -0.29 -0.02 0.00 0.02 13 1 -0.04 0.04 0.05 0.17 -0.40 -0.21 0.00 0.04 -0.02 14 1 -0.04 0.07 -0.01 0.34 -0.47 0.04 0.01 0.06 0.01 15 6 0.00 0.01 0.14 0.00 0.00 0.02 0.00 0.02 0.06 16 1 -0.12 0.02 -0.42 -0.01 0.00 -0.05 -0.11 -0.07 -0.23 17 1 0.17 0.14 -0.50 0.02 0.04 -0.08 0.15 0.00 -0.25 18 1 -0.03 -0.28 -0.39 -0.02 -0.05 -0.07 -0.02 -0.13 -0.22 19 8 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 22 1 0.00 -0.05 0.01 0.00 0.03 0.00 0.00 -0.03 0.01 40 41 42 A A A Frequencies -- 1442.7477 1480.2344 1491.3409 Red. masses -- 1.5599 1.0930 1.0556 Frc consts -- 1.9131 1.4110 1.3832 IR Inten -- 19.8483 1.1205 2.2211 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 0.06 0.09 -0.11 -0.08 -0.23 -0.27 -0.28 -0.31 2 6 -0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.01 0.04 3 1 0.07 -0.05 0.00 -0.19 0.10 -0.01 -0.06 0.36 -0.04 4 1 -0.04 0.03 0.02 0.09 -0.11 0.03 0.28 -0.26 -0.26 5 6 0.02 -0.02 0.02 0.00 0.00 0.00 0.00 -0.01 0.04 6 6 -0.12 0.02 0.00 -0.02 -0.05 -0.05 0.00 0.01 0.00 7 1 0.16 -0.05 0.00 0.03 0.11 0.65 -0.02 -0.01 -0.11 8 1 0.39 -0.09 0.06 0.12 0.62 0.02 0.05 -0.14 0.00 9 6 0.16 0.01 0.02 0.02 -0.01 0.00 -0.01 0.00 0.00 10 1 -0.59 -0.17 -0.08 -0.03 0.02 0.00 0.01 -0.04 0.00 11 6 -0.06 -0.01 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 12 1 0.14 0.02 0.27 0.02 -0.01 -0.02 -0.07 0.02 0.08 13 1 0.01 -0.08 -0.09 -0.04 0.01 0.07 0.07 0.04 -0.16 14 1 0.23 0.23 0.04 -0.06 -0.03 -0.01 0.16 0.12 0.04 15 6 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 -0.03 -0.01 16 1 0.00 -0.02 0.05 -0.02 -0.03 -0.01 0.18 0.31 0.06 17 1 0.02 -0.03 0.01 0.02 0.00 -0.03 -0.24 0.21 0.09 18 1 0.01 0.02 0.01 -0.03 -0.01 0.00 0.10 -0.09 -0.15 19 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.03 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.35 0.11 0.00 -0.06 0.03 0.00 0.00 -0.01 43 44 45 A A A Frequencies -- 1491.6898 1501.1903 1504.7091 Red. masses -- 1.0494 1.0526 1.0939 Frc consts -- 1.3757 1.3977 1.4593 IR Inten -- 0.4743 5.5379 1.1540 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.11 -0.30 0.07 0.10 0.00 -0.01 -0.01 -0.02 2 6 0.04 -0.01 0.00 0.01 0.00 -0.01 0.00 -0.01 0.01 3 1 -0.45 -0.03 0.01 -0.09 -0.10 0.01 0.01 0.03 0.00 4 1 -0.08 0.01 0.32 -0.09 0.06 0.14 0.01 0.00 -0.03 5 6 0.00 0.01 -0.01 0.01 0.00 -0.01 -0.01 0.02 -0.01 6 6 0.00 0.01 0.01 -0.01 0.00 0.00 0.03 -0.01 0.00 7 1 0.01 -0.02 -0.09 0.06 -0.01 0.04 0.02 0.01 0.06 8 1 -0.02 -0.08 0.00 -0.03 0.03 0.00 -0.09 0.08 -0.01 9 6 0.00 0.00 0.00 0.02 -0.02 0.03 -0.06 -0.03 -0.01 10 1 -0.02 0.01 0.00 -0.09 0.05 0.02 0.14 0.13 0.03 11 6 0.00 0.00 -0.01 0.00 -0.02 0.04 -0.03 -0.02 0.00 12 1 0.07 0.00 0.08 -0.44 0.01 -0.37 -0.09 0.09 0.37 13 1 0.00 -0.10 0.04 0.06 0.52 -0.35 0.21 -0.09 -0.40 14 1 -0.02 0.04 -0.01 0.33 -0.20 0.05 0.44 0.39 0.10 15 6 -0.04 0.00 0.01 0.00 0.00 0.01 0.00 0.02 0.00 16 1 0.00 0.19 -0.31 0.03 0.08 -0.02 -0.14 -0.26 -0.04 17 1 0.11 -0.28 0.21 -0.03 0.03 0.01 0.19 -0.18 -0.05 18 1 0.52 0.05 0.04 0.06 -0.03 -0.04 -0.08 0.09 0.15 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 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 0.01 -0.01 0.01 0.00 0.01 22 1 0.00 0.01 0.00 0.01 -0.07 0.02 0.00 0.12 -0.04 46 47 48 A A A Frequencies -- 1508.5477 1519.7111 3010.8440 Red. masses -- 1.0660 1.0619 1.0832 Frc consts -- 1.4293 1.4449 5.7852 IR Inten -- 12.1947 8.1768 28.9402 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 0.22 0.05 0.06 -0.05 0.40 0.00 0.00 0.00 2 6 0.01 0.00 -0.03 -0.03 0.01 -0.01 0.00 0.00 0.00 3 1 -0.16 -0.25 0.02 0.45 -0.10 0.01 0.00 0.00 0.00 4 1 -0.18 0.14 0.31 0.00 0.08 -0.25 0.00 0.00 0.00 5 6 0.02 -0.04 -0.01 -0.04 -0.01 -0.01 0.00 0.00 0.00 6 6 0.01 0.00 0.00 0.02 -0.02 -0.01 0.00 0.00 0.01 7 1 -0.03 0.03 0.09 -0.05 0.05 0.19 0.00 0.01 0.00 8 1 -0.01 0.09 0.00 -0.02 0.19 0.00 0.02 0.01 -0.12 9 6 -0.03 -0.01 -0.01 -0.01 -0.01 0.00 0.01 0.01 -0.08 10 1 0.11 0.01 0.00 0.02 0.02 0.01 -0.12 -0.09 0.97 11 6 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 12 1 0.06 0.03 0.22 0.00 0.01 0.06 0.02 0.04 -0.01 13 1 0.07 -0.16 -0.07 0.02 -0.02 -0.04 -0.06 -0.02 -0.03 14 1 0.07 0.20 0.02 0.05 0.05 0.01 0.01 0.01 -0.05 15 6 0.01 -0.03 0.01 -0.03 -0.01 0.01 0.00 0.00 0.00 16 1 0.20 0.29 0.18 0.09 0.33 -0.26 0.01 0.00 0.00 17 1 -0.31 0.40 -0.04 -0.05 -0.09 0.21 -0.03 -0.02 -0.01 18 1 -0.12 -0.17 -0.25 0.45 -0.04 -0.09 0.00 0.02 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.08 -0.02 0.00 0.02 0.00 0.00 0.01 0.00 49 50 51 A A A Frequencies -- 3043.1133 3055.6880 3060.6409 Red. masses -- 1.0362 1.0606 1.0359 Frc consts -- 5.6537 5.8346 5.7175 IR Inten -- 18.0944 22.0841 18.2632 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 -0.08 0.05 0.03 0.41 -0.24 -0.13 2 6 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.03 -0.02 3 1 0.00 0.00 0.00 0.00 -0.02 -0.11 0.00 0.08 0.44 4 1 0.00 0.00 0.00 0.05 0.04 0.02 -0.25 -0.17 -0.07 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 -0.04 -0.06 0.00 0.00 0.00 7 1 0.01 0.06 -0.01 0.12 0.51 -0.13 0.01 0.04 -0.01 8 1 -0.01 0.00 0.06 -0.11 -0.06 0.80 -0.01 0.00 0.04 9 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 10 1 -0.01 0.00 0.05 -0.01 -0.01 0.09 0.00 0.00 0.03 11 6 -0.04 0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 12 1 -0.13 -0.47 0.11 0.01 0.03 -0.01 0.00 0.01 0.00 13 1 0.56 0.15 0.31 -0.07 -0.02 -0.04 -0.01 0.00 -0.01 14 1 0.07 0.05 -0.55 -0.01 0.00 0.03 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.03 16 1 0.00 0.00 0.00 -0.05 0.02 0.01 -0.37 0.18 0.08 17 1 0.00 0.00 0.00 0.03 0.02 0.01 0.28 0.22 0.12 18 1 0.00 0.00 0.00 0.00 -0.04 0.02 0.02 -0.33 0.17 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 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 1 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 -- 3063.7075 3112.5582 3115.8124 Red. masses -- 1.0370 1.1018 1.1013 Frc consts -- 5.7349 6.2893 6.2993 IR Inten -- 8.4067 7.8865 25.2711 Atom AN X Y Z X Y Z X Y Z 1 1 0.36 -0.21 -0.11 -0.03 0.02 0.01 0.00 0.00 0.00 2 6 -0.01 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.07 0.40 0.00 0.01 0.03 0.00 0.00 0.00 4 1 -0.22 -0.15 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 -0.01 -0.02 -0.07 0.06 0.00 -0.01 0.00 7 1 0.02 0.09 -0.02 0.18 0.77 -0.18 0.02 0.09 -0.02 8 1 -0.02 -0.01 0.13 0.07 0.02 -0.52 0.01 0.00 -0.03 9 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 10 1 0.00 0.00 -0.01 0.01 0.01 -0.06 -0.01 0.00 0.06 11 6 0.00 0.00 0.00 0.01 0.01 -0.01 -0.05 -0.04 -0.06 12 1 0.00 0.01 0.00 -0.04 -0.16 0.04 0.09 0.41 -0.11 13 1 -0.01 0.00 0.00 -0.06 -0.01 -0.04 0.63 0.16 0.34 14 1 0.00 0.00 0.01 -0.01 -0.01 0.08 -0.08 -0.05 0.49 15 6 -0.01 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.39 -0.19 -0.08 0.02 -0.01 0.00 -0.01 0.00 0.00 17 1 -0.30 -0.24 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 0.36 -0.19 0.00 -0.02 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 55 56 57 A A A Frequencies -- 3132.6048 3135.2859 3141.5062 Red. masses -- 1.1026 1.1031 1.1024 Frc consts -- 6.3752 6.3887 6.4104 IR Inten -- 20.2006 20.5993 20.7608 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 0.05 0.02 -0.56 0.32 0.15 0.10 -0.06 -0.03 2 6 0.01 0.00 -0.01 0.05 -0.03 -0.07 0.00 0.01 0.02 3 1 0.00 0.02 0.10 0.01 0.12 0.69 0.00 -0.03 -0.15 4 1 0.00 0.00 0.00 -0.01 -0.02 -0.02 -0.04 -0.03 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 0.03 0.13 -0.03 -0.01 -0.05 0.01 0.00 -0.01 0.00 8 1 0.01 0.00 -0.09 -0.01 0.00 0.06 0.00 0.00 0.01 9 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.01 -0.08 0.00 0.00 0.02 0.00 0.00 0.02 11 6 -0.02 -0.06 0.06 0.00 0.01 -0.01 0.00 0.00 0.00 12 1 0.17 0.68 -0.15 -0.02 -0.09 0.02 0.00 -0.01 0.00 13 1 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 14 1 0.09 0.05 -0.64 -0.01 -0.01 0.09 0.00 0.00 0.02 15 6 0.00 0.00 0.00 -0.02 0.01 0.00 -0.09 0.02 -0.01 16 1 0.04 -0.02 -0.01 0.13 -0.06 -0.03 0.65 -0.33 -0.15 17 1 0.02 0.01 0.01 0.07 0.06 0.04 0.42 0.36 0.19 18 1 0.00 -0.02 0.01 0.00 -0.06 0.03 -0.01 -0.21 0.12 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 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 1 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 -- 3149.1017 3168.7008 3899.7186 Red. masses -- 1.1031 1.1005 1.0664 Frc consts -- 6.4455 6.5102 9.5550 IR Inten -- 8.9793 2.4392 28.8261 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 0.02 0.01 0.24 -0.15 -0.08 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.08 -0.03 -0.03 0.00 0.00 0.00 3 1 0.00 0.00 0.00 -0.01 0.05 0.28 0.00 0.00 0.00 4 1 -0.03 -0.02 -0.01 0.72 0.51 0.21 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.02 -0.09 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 16 1 -0.17 0.07 0.04 0.03 -0.02 -0.01 0.00 0.00 0.00 17 1 0.43 0.33 0.20 0.04 0.04 0.02 0.00 0.00 0.00 18 1 -0.04 0.69 -0.38 0.00 0.01 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 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 0.06 0.01 0.02 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.89 -0.21 -0.39 ------------------- - 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 133.08647 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 730.960341719.585612012.65774 X 0.99828 -0.05823 -0.00746 Y 0.05823 0.99830 -0.00023 Z 0.00746 -0.00021 0.99997 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11849 0.05037 0.04303 Rotational constants (GHZ): 2.46900 1.04952 0.89670 Zero-point vibrational energy 499373.4 (Joules/Mol) 119.35311 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 78.90 154.31 192.84 256.27 311.87 (Kelvin) 354.86 371.57 397.21 423.44 445.66 462.61 522.97 593.53 660.03 706.45 735.97 841.79 1104.47 1172.98 1268.86 1301.68 1375.06 1390.78 1461.87 1477.77 1543.19 1594.62 1626.22 1701.91 1735.72 1837.56 1844.90 1861.47 1934.16 1949.81 2008.90 2028.57 2042.10 2051.15 2075.79 2129.72 2145.70 2146.21 2159.88 2164.94 2170.46 2186.52 4331.93 4378.36 4396.45 4403.57 4407.99 4478.27 4482.95 4507.11 4510.97 4519.92 4530.85 4559.05 5610.82 Zero-point correction= 0.190201 (Hartree/Particle) Thermal correction to Energy= 0.201202 Thermal correction to Enthalpy= 0.202146 Thermal correction to Gibbs Free Energy= 0.153779 Sum of electronic and zero-point Energies= -461.861043 Sum of electronic and thermal Energies= -461.850043 Sum of electronic and thermal Enthalpies= -461.849099 Sum of electronic and thermal Free Energies= -461.897465 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.256 40.476 101.796 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.316 Vibrational 124.478 34.514 30.532 Vibration 1 0.596 1.976 4.635 Vibration 2 0.606 1.943 3.318 Vibration 3 0.613 1.919 2.887 Vibration 4 0.629 1.869 2.348 Vibration 5 0.646 1.816 1.986 Vibration 6 0.661 1.768 1.754 Vibration 7 0.667 1.749 1.674 Vibration 8 0.678 1.718 1.558 Vibration 9 0.689 1.684 1.449 Vibration 10 0.699 1.655 1.364 Vibration 11 0.707 1.632 1.302 Vibration 12 0.737 1.547 1.107 Vibration 13 0.776 1.443 0.918 Vibration 14 0.817 1.342 0.770 Vibration 15 0.847 1.270 0.681 Vibration 16 0.867 1.224 0.630 Vibration 17 0.942 1.064 0.476 Q Log10(Q) Ln(Q) Total Bot 0.184739D-70 -70.733441 -162.869768 Total V=0 0.566096D+17 16.752890 38.574955 Vib (Bot) 0.268833D-84 -84.570518 -194.730813 Vib (Bot) 1 0.376796D+01 0.576106 1.326534 Vib (Bot) 2 0.191080D+01 0.281215 0.647521 Vib (Bot) 3 0.151945D+01 0.181687 0.418350 Vib (Bot) 4 0.112837D+01 0.052450 0.120770 Vib (Bot) 5 0.913778D+00 -0.039159 -0.090168 Vib (Bot) 6 0.792569D+00 -0.100963 -0.232476 Vib (Bot) 7 0.752743D+00 -0.123353 -0.284032 Vib (Bot) 8 0.697852D+00 -0.156236 -0.359748 Vib (Bot) 9 0.648247D+00 -0.188259 -0.433483 Vib (Bot) 10 0.610551D+00 -0.214278 -0.493393 Vib (Bot) 11 0.584108D+00 -0.233507 -0.537669 Vib (Bot) 12 0.503093D+00 -0.298352 -0.686981 Vib (Bot) 13 0.428061D+00 -0.368494 -0.848490 Vib (Bot) 14 0.371155D+00 -0.430445 -0.991136 Vib (Bot) 15 0.337386D+00 -0.471873 -1.086528 Vib (Bot) 16 0.318000D+00 -0.497573 -1.145703 Vib (Bot) 17 0.259127D+00 -0.586487 -1.350437 Vib (V=0) 0.823785D+03 2.915814 6.713909 Vib (V=0) 1 0.430099D+01 0.633568 1.458845 Vib (V=0) 2 0.247513D+01 0.393598 0.906294 Vib (V=0) 3 0.209960D+01 0.322137 0.741749 Vib (V=0) 4 0.173418D+01 0.239095 0.550537 Vib (V=0) 5 0.154163D+01 0.187980 0.432839 Vib (V=0) 6 0.143711D+01 0.157489 0.362631 Vib (V=0) 7 0.140367D+01 0.147265 0.339091 Vib (V=0) 8 0.135849D+01 0.133055 0.306371 Vib (V=0) 9 0.131867D+01 0.120137 0.276626 Vib (V=0) 10 0.128916D+01 0.110307 0.253990 Vib (V=0) 11 0.126888D+01 0.103422 0.238138 Vib (V=0) 12 0.120930D+01 0.082533 0.190039 Vib (V=0) 13 0.115821D+01 0.063786 0.146873 Vib (V=0) 14 0.112270D+01 0.050264 0.115737 Vib (V=0) 15 0.110318D+01 0.042647 0.098199 Vib (V=0) 16 0.109256D+01 0.038444 0.088521 Vib (V=0) 17 0.106316D+01 0.026598 0.061244 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.569364D+06 5.755390 13.252276 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000022692 -0.000015820 -0.000007804 2 6 0.000015813 0.000037431 -0.000013492 3 1 -0.000002954 0.000004981 0.000016308 4 1 -0.000007050 -0.000004562 -0.000010994 5 6 -0.000113570 -0.000066613 -0.000009524 6 6 0.000011170 -0.000026129 0.000003961 7 1 0.000004282 0.000022881 -0.000002489 8 1 0.000004439 0.000000788 0.000027660 9 6 -0.000016533 -0.000010841 -0.000025183 10 1 -0.000002862 0.000005216 -0.000028360 11 6 0.000008697 -0.000012110 -0.000004905 12 1 0.000006434 0.000025395 -0.000000501 13 1 -0.000014754 -0.000005092 -0.000008699 14 1 -0.000004921 0.000000917 0.000029016 15 6 0.000007337 0.000005946 0.000025850 16 1 0.000021229 -0.000012702 -0.000007901 17 1 -0.000022546 -0.000014862 -0.000021044 18 1 -0.000001512 0.000018975 -0.000008432 19 8 0.000100482 0.000136396 -0.000007716 20 8 -0.000017932 -0.000098917 0.000042034 21 8 0.000056646 0.000015723 0.000041110 22 1 -0.000054588 -0.000007000 -0.000028896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136396 RMS 0.000034684 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000108124 RMS 0.000018322 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 --- 0.00202 0.00246 0.00286 0.00302 0.00410 Eigenvalues --- 0.00426 0.00835 0.03352 0.03810 0.04025 Eigenvalues --- 0.04268 0.04397 0.04475 0.04501 0.04524 Eigenvalues --- 0.04609 0.04686 0.05743 0.06782 0.07085 Eigenvalues --- 0.07137 0.07656 0.11060 0.12296 0.12369 Eigenvalues --- 0.12666 0.13422 0.13466 0.13699 0.14396 Eigenvalues --- 0.14716 0.15050 0.15913 0.18234 0.18627 Eigenvalues --- 0.19376 0.20540 0.21108 0.23548 0.27868 Eigenvalues --- 0.29376 0.29673 0.31306 0.31669 0.33461 Eigenvalues --- 0.33616 0.33908 0.34127 0.34145 0.34294 Eigenvalues --- 0.34379 0.34446 0.34529 0.34917 0.34999 Eigenvalues --- 0.36071 0.36691 0.37544 0.53507 0.54733 Angle between quadratic step and forces= 73.48 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00039228 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05947 -0.00003 0.00000 -0.00008 -0.00008 2.05939 R2 2.05903 -0.00002 0.00000 -0.00005 -0.00005 2.05898 R3 2.05355 -0.00001 0.00000 -0.00005 -0.00005 2.05350 R4 2.86553 0.00003 0.00000 0.00016 0.00016 2.86569 R5 2.89184 -0.00001 0.00000 0.00008 0.00008 2.89192 R6 2.86797 -0.00001 0.00000 0.00002 0.00002 2.86799 R7 2.81383 -0.00010 0.00000 -0.00070 -0.00070 2.81313 R8 2.06127 -0.00002 0.00000 -0.00007 -0.00007 2.06119 R9 2.06476 -0.00003 0.00000 -0.00007 -0.00007 2.06469 R10 2.87331 -0.00003 0.00000 -0.00009 -0.00009 2.87322 R11 2.07176 -0.00003 0.00000 -0.00008 -0.00008 2.07168 R12 2.87352 -0.00001 0.00000 -0.00004 -0.00004 2.87348 R13 2.68961 0.00001 0.00000 0.00001 0.00001 2.68962 R14 2.05999 -0.00003 0.00000 -0.00008 -0.00008 2.05991 R15 2.06308 -0.00002 0.00000 -0.00005 -0.00005 2.06303 R16 2.06069 -0.00003 0.00000 -0.00008 -0.00008 2.06061 R17 2.05868 -0.00003 0.00000 -0.00007 -0.00007 2.05861 R18 2.05804 -0.00003 0.00000 -0.00010 -0.00010 2.05794 R19 2.05713 -0.00002 0.00000 -0.00006 -0.00006 2.05707 R20 2.44923 0.00011 0.00000 0.00027 0.00027 2.44950 R21 1.80914 -0.00006 0.00000 -0.00012 -0.00012 1.80903 A1 1.89711 0.00000 0.00000 -0.00005 -0.00005 1.89707 A2 1.90964 0.00000 0.00000 0.00006 0.00006 1.90970 A3 1.92769 0.00000 0.00000 0.00000 0.00000 1.92769 A4 1.89238 -0.00001 0.00000 0.00000 0.00000 1.89238 A5 1.92862 0.00000 0.00000 -0.00005 -0.00005 1.92857 A6 1.90795 0.00001 0.00000 0.00003 0.00003 1.90799 A7 1.98217 -0.00002 0.00000 -0.00025 -0.00025 1.98192 A8 1.95694 0.00000 0.00000 -0.00008 -0.00008 1.95686 A9 1.78470 0.00001 0.00000 0.00015 0.00015 1.78485 A10 1.98248 0.00000 0.00000 -0.00009 -0.00009 1.98239 A11 1.85868 0.00000 0.00000 0.00012 0.00012 1.85881 A12 1.88193 0.00000 0.00000 0.00021 0.00021 1.88214 A13 1.87001 0.00000 0.00000 0.00003 0.00003 1.87004 A14 1.90208 0.00001 0.00000 -0.00001 -0.00001 1.90207 A15 2.03382 -0.00002 0.00000 -0.00002 -0.00002 2.03380 A16 1.87902 0.00000 0.00000 0.00004 0.00004 1.87905 A17 1.87061 0.00001 0.00000 0.00001 0.00001 1.87062 A18 1.90242 0.00000 0.00000 -0.00004 -0.00004 1.90238 A19 1.89741 -0.00001 0.00000 -0.00010 -0.00010 1.89731 A20 1.93557 0.00001 0.00000 0.00004 0.00004 1.93562 A21 1.89290 0.00000 0.00000 0.00013 0.00013 1.89303 A22 1.89534 0.00000 0.00000 -0.00001 -0.00001 1.89533 A23 1.90405 0.00000 0.00000 -0.00008 -0.00008 1.90397 A24 1.93796 0.00000 0.00000 0.00001 0.00001 1.93798 A25 1.93378 0.00000 0.00000 -0.00002 -0.00002 1.93376 A26 1.93255 0.00000 0.00000 0.00002 0.00002 1.93257 A27 1.92572 0.00000 0.00000 -0.00001 -0.00001 1.92571 A28 1.88090 0.00000 0.00000 -0.00002 -0.00002 1.88088 A29 1.89772 0.00000 0.00000 0.00003 0.00003 1.89775 A30 1.89188 0.00000 0.00000 0.00000 0.00000 1.89188 A31 1.91911 0.00000 0.00000 -0.00004 -0.00004 1.91907 A32 1.91032 -0.00001 0.00000 -0.00012 -0.00012 1.91021 A33 1.94020 0.00001 0.00000 0.00007 0.00007 1.94027 A34 1.89070 0.00001 0.00000 0.00003 0.00003 1.89073 A35 1.89748 0.00000 0.00000 -0.00001 -0.00001 1.89748 A36 1.90527 0.00001 0.00000 0.00006 0.00006 1.90533 A37 1.98447 0.00001 0.00000 0.00002 0.00002 1.98449 A38 1.89781 0.00001 0.00000 0.00004 0.00004 1.89785 D1 3.07638 0.00000 0.00000 0.00095 0.00095 3.07733 D2 -0.93022 0.00000 0.00000 0.00053 0.00053 -0.92969 D3 1.08119 0.00000 0.00000 0.00082 0.00082 1.08202 D4 0.97658 0.00000 0.00000 0.00104 0.00104 0.97762 D5 -3.03002 0.00000 0.00000 0.00062 0.00062 -3.02940 D6 -1.01860 0.00000 0.00000 0.00091 0.00091 -1.01769 D7 -1.10476 0.00000 0.00000 0.00105 0.00105 -1.10371 D8 1.17183 0.00000 0.00000 0.00063 0.00063 1.17246 D9 -3.09994 0.00000 0.00000 0.00092 0.00092 -3.09902 D10 -2.72856 -0.00001 0.00000 -0.00040 -0.00040 -2.72896 D11 -0.70013 0.00000 0.00000 -0.00035 -0.00035 -0.70048 D12 1.46087 -0.00001 0.00000 -0.00042 -0.00042 1.46044 D13 1.29083 0.00000 0.00000 0.00003 0.00003 1.29085 D14 -2.96393 0.00001 0.00000 0.00008 0.00008 -2.96385 D15 -0.80293 0.00000 0.00000 0.00000 0.00000 -0.80293 D16 -0.77798 0.00000 0.00000 -0.00027 -0.00027 -0.77825 D17 1.25045 0.00000 0.00000 -0.00022 -0.00022 1.25023 D18 -2.87173 -0.00001 0.00000 -0.00029 -0.00029 -2.87202 D19 1.02817 0.00001 0.00000 0.00079 0.00079 1.02896 D20 -1.04679 0.00001 0.00000 0.00085 0.00085 -1.04594 D21 3.13032 0.00001 0.00000 0.00080 0.00080 3.13111 D22 -2.97858 -0.00001 0.00000 0.00028 0.00028 -2.97830 D23 1.22964 0.00000 0.00000 0.00034 0.00034 1.22998 D24 -0.87644 -0.00001 0.00000 0.00029 0.00029 -0.87614 D25 -0.92319 0.00000 0.00000 0.00052 0.00052 -0.92267 D26 -2.99816 0.00000 0.00000 0.00058 0.00058 -2.99757 D27 1.17895 0.00000 0.00000 0.00054 0.00054 1.17949 D28 -3.09356 -0.00001 0.00000 -0.00007 -0.00007 -3.09362 D29 1.10550 0.00000 0.00000 0.00009 0.00009 1.10560 D30 -1.02814 0.00000 0.00000 0.00001 0.00001 -1.02813 D31 1.04008 0.00000 0.00000 0.00023 0.00023 1.04031 D32 3.12268 0.00000 0.00000 0.00018 0.00018 3.12285 D33 -1.02813 0.00001 0.00000 0.00031 0.00031 -1.02782 D34 -1.05335 0.00000 0.00000 0.00019 0.00019 -1.05316 D35 1.02924 0.00000 0.00000 0.00014 0.00014 1.02938 D36 -3.12156 0.00001 0.00000 0.00027 0.00027 -3.12129 D37 -3.08227 0.00000 0.00000 0.00016 0.00016 -3.08211 D38 -0.99968 0.00000 0.00000 0.00011 0.00011 -0.99957 D39 1.13270 0.00000 0.00000 0.00024 0.00024 1.13294 D40 -1.05399 0.00000 0.00000 0.00004 0.00004 -1.05395 D41 -3.14002 0.00000 0.00000 0.00007 0.00007 -3.13996 D42 1.04865 0.00000 0.00000 0.00005 0.00005 1.04870 D43 1.02985 0.00000 0.00000 -0.00006 -0.00006 1.02978 D44 -1.05619 0.00000 0.00000 -0.00004 -0.00004 -1.05622 D45 3.13248 0.00000 0.00000 -0.00005 -0.00005 3.13243 D46 3.12330 0.00000 0.00000 -0.00016 -0.00016 3.12314 D47 1.03727 0.00000 0.00000 -0.00014 -0.00014 1.03713 D48 -1.05725 0.00000 0.00000 -0.00015 -0.00015 -1.05740 D49 -3.06412 0.00000 0.00000 0.00054 0.00054 -3.06358 D50 1.15507 0.00000 0.00000 0.00063 0.00063 1.15570 D51 -0.93320 0.00000 0.00000 0.00069 0.00069 -0.93251 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001698 0.001800 YES RMS Displacement 0.000392 0.001200 YES Predicted change in Energy=-9.814091D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0898 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0896 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0867 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5164 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5303 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5177 -DE/DX = 0.0 ! ! R7 R(5,19) 1.489 -DE/DX = -0.0001 ! ! R8 R(6,7) 1.0908 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0926 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5205 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0963 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5206 -DE/DX = 0.0 ! ! R13 R(9,21) 1.4233 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0901 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0917 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0905 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0894 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0891 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0886 -DE/DX = 0.0 ! ! R20 R(19,20) 1.2961 -DE/DX = 0.0001 ! ! R21 R(21,22) 0.9574 -DE/DX = -0.0001 ! ! A1 A(1,2,3) 108.6966 -DE/DX = 0.0 ! ! A2 A(1,2,4) 109.4142 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.4485 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.4252 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.502 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.3178 -DE/DX = 0.0 ! ! A7 A(2,5,6) 113.5699 -DE/DX = 0.0 ! ! A8 A(2,5,15) 112.1246 -DE/DX = 0.0 ! ! A9 A(2,5,19) 102.2558 -DE/DX = 0.0 ! ! A10 A(6,5,15) 113.5875 -DE/DX = 0.0 ! ! A11 A(6,5,19) 106.4947 -DE/DX = 0.0 ! ! A12 A(15,5,19) 107.8268 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.1437 -DE/DX = 0.0 ! ! A14 A(5,6,8) 108.9814 -DE/DX = 0.0 ! ! A15 A(5,6,9) 116.5295 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.6597 -DE/DX = 0.0 ! ! A17 A(7,6,9) 107.1779 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.0004 -DE/DX = 0.0 ! ! A19 A(6,9,10) 108.7135 -DE/DX = 0.0 ! ! A20 A(6,9,11) 110.9001 -DE/DX = 0.0 ! ! A21 A(6,9,21) 108.4554 -DE/DX = 0.0 ! ! A22 A(10,9,11) 108.5953 -DE/DX = 0.0 ! ! A23 A(10,9,21) 109.094 -DE/DX = 0.0 ! ! A24 A(11,9,21) 111.0371 -DE/DX = 0.0 ! ! A25 A(9,11,12) 110.7976 -DE/DX = 0.0 ! ! A26 A(9,11,13) 110.7269 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.3356 -DE/DX = 0.0 ! ! A28 A(12,11,13) 107.7677 -DE/DX = 0.0 ! ! A29 A(12,11,14) 108.7315 -DE/DX = 0.0 ! ! A30 A(13,11,14) 108.3967 -DE/DX = 0.0 ! ! A31 A(5,15,16) 109.9572 -DE/DX = 0.0 ! ! A32 A(5,15,17) 109.4535 -DE/DX = 0.0 ! ! A33 A(5,15,18) 111.1652 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.329 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.7176 -DE/DX = 0.0 ! ! A36 A(17,15,18) 109.164 -DE/DX = 0.0 ! ! A37 A(5,19,20) 113.7019 -DE/DX = 0.0 ! ! A38 A(9,21,22) 108.7363 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 176.2634 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -53.2976 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) 61.9479 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 55.9539 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) -173.6072 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -58.3617 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) -63.2978 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) 67.1411 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) -177.6134 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -156.3351 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -40.1146 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 83.7016 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 73.9589 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -169.8205 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) -46.0043 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -44.575 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 71.6455 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -164.5383 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) 58.9099 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) -59.9767 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 179.3539 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) -170.6602 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 70.4532 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -50.2162 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -52.8951 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) -171.7816 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) 67.5489 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -177.2477 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 63.3407 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -58.9079 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 59.5923 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) 178.9162 -DE/DX = 0.0 ! ! D33 D(5,6,9,21) -58.9074 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) -60.3527 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 58.9713 -DE/DX = 0.0 ! ! D36 D(7,6,9,21) -178.8523 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -176.6013 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) -57.2774 -DE/DX = 0.0 ! ! D39 D(8,6,9,21) 64.899 -DE/DX = 0.0 ! ! D40 D(6,9,11,12) -60.389 -DE/DX = 0.0 ! ! D41 D(6,9,11,13) -179.91 -DE/DX = 0.0 ! ! D42 D(6,9,11,14) 60.083 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) 59.0059 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) -60.515 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) 179.4779 -DE/DX = 0.0 ! ! D46 D(21,9,11,12) 178.9519 -DE/DX = 0.0 ! ! D47 D(21,9,11,13) 59.4309 -DE/DX = 0.0 ! ! D48 D(21,9,11,14) -60.5762 -DE/DX = 0.0 ! ! D49 D(6,9,21,22) -175.5611 -DE/DX = 0.0 ! ! D50 D(10,9,21,22) 66.1804 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 1241 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 9 09:24:49 2018.