Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8242808/Gau-47758.inp" -scrdir="/scratch/8242808/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 47770. 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 29-Nov-2017 ****************************************** %mem=36gb %nprocshared=12 Will use up to 12 processors via shared memory. %chk=23-mhp-avtz-16ooh-p04.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 -1.13296 0.06705 1.97729 6 -1.14496 -0.8926 1.45817 1 -0.43903 -1.56596 1.95516 1 -2.14606 -1.32941 1.53559 6 -0.75162 -0.73274 -0.00509 6 0.60399 -0.00054 -0.218 1 0.69343 0.25738 -1.27993 6 1.82858 -0.82293 0.22162 1 1.76302 -1.82711 -0.21166 1 1.80225 -0.94406 1.31215 6 3.15203 -0.1705 -0.19578 1 3.24386 0.8355 0.22362 1 3.22715 -0.09106 -1.28748 1 4.00085 -0.76833 0.15562 6 -0.82669 -2.04621 -0.78643 1 -0.21274 -2.8147 -0.30924 1 -0.48658 -1.91935 -1.82037 1 -1.8609 -2.40456 -0.80768 8 -1.81835 0.07043 -0.71145 8 -2.24586 1.13372 -0.06224 8 0.68009 1.21944 0.53455 8 0.26692 2.33904 -0.28978 1 -0.68262 2.39663 -0.05873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0911 estimate D2E/DX2 ! ! R2 R(2,3) 1.0949 estimate D2E/DX2 ! ! R3 R(2,4) 1.095 estimate D2E/DX2 ! ! R4 R(2,5) 1.5236 estimate D2E/DX2 ! ! R5 R(5,6) 1.5554 estimate D2E/DX2 ! ! R6 R(5,15) 1.5301 estimate D2E/DX2 ! ! R7 R(5,19) 1.5106 estimate D2E/DX2 ! ! R8 R(6,7) 1.0965 estimate D2E/DX2 ! ! R9 R(6,8) 1.5392 estimate D2E/DX2 ! ! R10 R(6,21) 1.4354 estimate D2E/DX2 ! ! R11 R(8,9) 1.0956 estimate D2E/DX2 ! ! R12 R(8,10) 1.0976 estimate D2E/DX2 ! ! R13 R(8,11) 1.5334 estimate D2E/DX2 ! ! R14 R(11,12) 1.0938 estimate D2E/DX2 ! ! R15 R(11,13) 1.0972 estimate D2E/DX2 ! ! R16 R(11,14) 1.0961 estimate D2E/DX2 ! ! R17 R(15,16) 1.0933 estimate D2E/DX2 ! ! R18 R(15,17) 1.0958 estimate D2E/DX2 ! ! R19 R(15,18) 1.0948 estimate D2E/DX2 ! ! R20 R(19,20) 1.3171 estimate D2E/DX2 ! ! R21 R(21,22) 1.4504 estimate D2E/DX2 ! ! R22 R(22,23) 0.9789 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.5329 estimate D2E/DX2 ! ! A2 A(1,2,4) 109.1032 estimate D2E/DX2 ! ! A3 A(1,2,5) 111.2107 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.1825 estimate D2E/DX2 ! ! A5 A(3,2,5) 109.5127 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.2298 estimate D2E/DX2 ! ! A7 A(2,5,6) 113.9457 estimate D2E/DX2 ! ! A8 A(2,5,15) 112.8099 estimate D2E/DX2 ! ! A9 A(2,5,19) 108.8177 estimate D2E/DX2 ! ! A10 A(6,5,15) 112.1453 estimate D2E/DX2 ! ! A11 A(6,5,19) 107.5274 estimate D2E/DX2 ! ! A12 A(15,5,19) 100.5438 estimate D2E/DX2 ! ! A13 A(5,6,7) 108.325 estimate D2E/DX2 ! ! A14 A(5,6,8) 113.7531 estimate D2E/DX2 ! ! A15 A(5,6,21) 111.9956 estimate D2E/DX2 ! ! A16 A(7,6,8) 109.7189 estimate D2E/DX2 ! ! A17 A(7,6,21) 107.6688 estimate D2E/DX2 ! ! A18 A(8,6,21) 105.1996 estimate D2E/DX2 ! ! A19 A(6,8,9) 109.2166 estimate D2E/DX2 ! ! A20 A(6,8,10) 108.8844 estimate D2E/DX2 ! ! A21 A(6,8,11) 112.4314 estimate D2E/DX2 ! ! A22 A(9,8,10) 106.8781 estimate D2E/DX2 ! ! A23 A(9,8,11) 109.5094 estimate D2E/DX2 ! ! A24 A(10,8,11) 109.7625 estimate D2E/DX2 ! ! A25 A(8,11,12) 111.0642 estimate D2E/DX2 ! ! A26 A(8,11,13) 111.1463 estimate D2E/DX2 ! ! A27 A(8,11,14) 110.4292 estimate D2E/DX2 ! ! A28 A(12,11,13) 108.0102 estimate D2E/DX2 ! ! A29 A(12,11,14) 108.2819 estimate D2E/DX2 ! ! A30 A(13,11,14) 107.7863 estimate D2E/DX2 ! ! A31 A(5,15,16) 110.6693 estimate D2E/DX2 ! ! A32 A(5,15,17) 111.5437 estimate D2E/DX2 ! ! A33 A(5,15,18) 109.7091 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.5974 estimate D2E/DX2 ! ! A35 A(16,15,18) 107.9925 estimate D2E/DX2 ! ! A36 A(17,15,18) 108.2269 estimate D2E/DX2 ! ! A37 A(5,19,20) 115.3372 estimate D2E/DX2 ! ! A38 A(6,21,22) 110.0586 estimate D2E/DX2 ! ! A39 A(21,22,23) 100.8116 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 53.622 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -177.016 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -66.3427 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -66.3282 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 63.0338 estimate D2E/DX2 ! ! D6 D(3,2,5,19) 173.7071 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 174.7632 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -55.8748 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 54.7984 estimate D2E/DX2 ! ! D10 D(2,5,6,7) -167.8894 estimate D2E/DX2 ! ! D11 D(2,5,6,8) 69.8292 estimate D2E/DX2 ! ! D12 D(2,5,6,21) -49.2946 estimate D2E/DX2 ! ! D13 D(15,5,6,7) 62.4154 estimate D2E/DX2 ! ! D14 D(15,5,6,8) -59.8661 estimate D2E/DX2 ! ! D15 D(15,5,6,21) -178.9898 estimate D2E/DX2 ! ! D16 D(19,5,6,7) -47.2006 estimate D2E/DX2 ! ! D17 D(19,5,6,8) -169.482 estimate D2E/DX2 ! ! D18 D(19,5,6,21) 71.3942 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -55.7977 estimate D2E/DX2 ! ! D20 D(2,5,15,17) -176.8216 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 63.2693 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 74.4829 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -46.5409 estimate D2E/DX2 ! ! D24 D(6,5,15,18) -166.4501 estimate D2E/DX2 ! ! D25 D(19,5,15,16) -171.533 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 67.4432 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -52.466 estimate D2E/DX2 ! ! D28 D(2,5,19,20) 44.4694 estimate D2E/DX2 ! ! D29 D(6,5,19,20) -79.3992 estimate D2E/DX2 ! ! D30 D(15,5,19,20) 163.1567 estimate D2E/DX2 ! ! D31 D(5,6,8,9) 49.4341 estimate D2E/DX2 ! ! D32 D(5,6,8,10) -66.9377 estimate D2E/DX2 ! ! D33 D(5,6,8,11) 171.204 estimate D2E/DX2 ! ! D34 D(7,6,8,9) -72.0752 estimate D2E/DX2 ! ! D35 D(7,6,8,10) 171.553 estimate D2E/DX2 ! ! D36 D(7,6,8,11) 49.6947 estimate D2E/DX2 ! ! D37 D(21,6,8,9) 172.3628 estimate D2E/DX2 ! ! D38 D(21,6,8,10) 55.991 estimate D2E/DX2 ! ! D39 D(21,6,8,11) -65.8673 estimate D2E/DX2 ! ! D40 D(5,6,21,22) -94.2435 estimate D2E/DX2 ! ! D41 D(7,6,21,22) 24.7392 estimate D2E/DX2 ! ! D42 D(8,6,21,22) 141.707 estimate D2E/DX2 ! ! D43 D(6,8,11,12) 58.3795 estimate D2E/DX2 ! ! D44 D(6,8,11,13) -61.9003 estimate D2E/DX2 ! ! D45 D(6,8,11,14) 178.5236 estimate D2E/DX2 ! ! D46 D(9,8,11,12) 179.9826 estimate D2E/DX2 ! ! D47 D(9,8,11,13) 59.7028 estimate D2E/DX2 ! ! D48 D(9,8,11,14) -59.8732 estimate D2E/DX2 ! ! D49 D(10,8,11,12) -62.9786 estimate D2E/DX2 ! ! D50 D(10,8,11,13) 176.7416 estimate D2E/DX2 ! ! D51 D(10,8,11,14) 57.1656 estimate D2E/DX2 ! ! D52 D(6,21,22,23) 93.6034 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 123 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.132960 0.067049 1.977294 2 6 0 -1.144964 -0.892602 1.458172 3 1 0 -0.439034 -1.565958 1.955157 4 1 0 -2.146057 -1.329410 1.535591 5 6 0 -0.751622 -0.732739 -0.005087 6 6 0 0.603993 -0.000537 -0.218000 7 1 0 0.693425 0.257383 -1.279930 8 6 0 1.828581 -0.822928 0.221616 9 1 0 1.763017 -1.827114 -0.211658 10 1 0 1.802249 -0.944058 1.312148 11 6 0 3.152025 -0.170502 -0.195782 12 1 0 3.243862 0.835500 0.223623 13 1 0 3.227153 -0.091057 -1.287484 14 1 0 4.000853 -0.768326 0.155619 15 6 0 -0.826685 -2.046205 -0.786425 16 1 0 -0.212744 -2.814699 -0.309241 17 1 0 -0.486583 -1.919354 -1.820368 18 1 0 -1.860904 -2.404560 -0.807677 19 8 0 -1.818348 0.070434 -0.711446 20 8 0 -2.245857 1.133721 -0.062237 21 8 0 0.680086 1.219440 0.534554 22 8 0 0.266916 2.339036 -0.289784 23 1 0 -0.682619 2.396633 -0.058734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091129 0.000000 3 H 1.774468 1.094870 0.000000 4 H 1.780889 1.094980 1.773674 0.000000 5 C 2.171385 1.523614 2.152794 2.161979 0.000000 6 C 2.800159 2.581508 2.874206 3.521897 1.555360 7 H 3.739173 3.492756 3.882373 4.302061 2.166501 8 C 3.556008 3.221164 2.949464 4.216729 2.591713 9 H 4.094636 3.481092 3.100374 4.310620 2.750225 10 H 3.174934 2.951277 2.413207 3.973354 2.881323 11 C 4.810383 4.660591 4.412430 5.693013 3.948536 12 H 4.777285 4.875679 4.725350 5.954773 4.298322 13 H 5.449253 5.224606 5.111847 6.194728 4.229296 14 H 5.511115 5.309569 4.856660 6.324843 4.755325 15 C 3.492533 2.543682 2.810193 2.765194 1.530136 16 H 3.792033 2.772587 2.595777 3.057317 2.171971 17 H 4.334263 3.498072 3.792326 3.790033 2.184845 18 H 3.794050 2.816498 3.218419 2.593871 2.160936 19 O 2.774724 2.467413 3.419219 2.667608 1.510607 20 O 2.556563 2.762172 3.823971 2.937691 2.391585 21 O 2.587787 2.940170 3.320991 3.935200 2.480323 22 O 3.501603 3.936018 4.559288 4.755200 3.248734 23 H 3.126528 3.651552 4.451653 4.308935 3.130592 6 7 8 9 10 6 C 0.000000 7 H 1.096456 0.000000 8 C 1.539222 2.170321 0.000000 9 H 2.163275 2.574949 1.095634 0.000000 10 H 2.160417 3.064608 1.097555 1.761622 0.000000 11 C 2.553791 2.720878 1.533423 2.161934 2.166596 12 H 2.804086 3.016558 2.180231 3.077643 2.535737 13 H 2.834247 2.557586 2.183809 2.512964 3.084809 14 H 3.502535 3.748594 2.173960 2.502765 2.490442 15 C 2.560216 2.803712 3.092409 2.661750 3.539778 16 H 2.931705 3.346800 2.901029 2.210990 3.191927 17 H 2.727416 2.534300 3.275948 2.767157 4.000326 18 H 3.493245 3.719349 4.144068 3.717726 4.477211 19 O 2.473108 2.582078 3.868952 4.083706 4.269994 20 O 3.071229 3.300019 4.528807 4.985974 4.753237 21 O 1.435434 2.053797 2.363945 3.318292 2.558247 22 O 2.364820 2.344265 3.563474 4.427327 3.962593 23 H 2.725282 2.821561 4.092712 4.883089 4.383389 11 12 13 14 15 11 C 0.000000 12 H 1.093789 0.000000 13 H 1.097164 1.772634 0.000000 14 H 1.096077 1.774801 1.771963 0.000000 15 C 4.438159 5.088592 4.528495 5.081884 0.000000 16 H 4.280925 5.055296 4.495339 4.707243 1.093257 17 H 4.351693 5.067873 4.173544 5.036514 1.095810 18 H 5.522218 6.133531 5.609887 6.161607 1.094751 19 O 5.002856 5.204388 5.080844 5.942930 2.338627 20 O 5.554814 5.505240 5.740658 6.533501 3.556744 21 O 2.928449 2.610945 3.394816 3.888740 3.831420 22 O 3.824980 3.374376 3.957747 4.878152 4.546752 23 H 4.616650 4.234869 4.794241 5.656662 4.504342 16 17 18 19 20 16 H 0.000000 17 H 1.777677 0.000000 18 H 1.770052 1.774747 0.000000 19 O 3.326218 2.638667 2.477230 0.000000 20 O 4.447986 3.937936 3.636386 1.317124 0.000000 21 O 4.217038 4.093752 4.625104 3.019090 2.987415 22 O 5.176045 4.587410 5.224704 3.110093 2.796174 23 H 5.238465 4.665783 5.000073 2.669666 2.009645 21 22 23 21 O 0.000000 22 O 1.450427 0.000000 23 H 1.895980 0.978937 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 -1.132960 0.067049 1.977294 2 6 0 -1.144964 -0.892602 1.458172 3 1 0 -0.439034 -1.565958 1.955157 4 1 0 -2.146057 -1.329410 1.535591 5 6 0 -0.751622 -0.732739 -0.005087 6 6 0 0.603993 -0.000537 -0.218000 7 1 0 0.693425 0.257383 -1.279930 8 6 0 1.828581 -0.822928 0.221616 9 1 0 1.763017 -1.827114 -0.211658 10 1 0 1.802249 -0.944058 1.312148 11 6 0 3.152025 -0.170502 -0.195782 12 1 0 3.243862 0.835500 0.223623 13 1 0 3.227153 -0.091057 -1.287484 14 1 0 4.000853 -0.768326 0.155619 15 6 0 -0.826685 -2.046205 -0.786425 16 1 0 -0.212744 -2.814699 -0.309241 17 1 0 -0.486583 -1.919354 -1.820368 18 1 0 -1.860904 -2.404560 -0.807677 19 8 0 -1.818348 0.070434 -0.711446 20 8 0 -2.245857 1.133721 -0.062237 21 8 0 0.680086 1.219440 0.534554 22 8 0 0.266916 2.339036 -0.289784 23 1 0 -0.682619 2.396633 -0.058734 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6454762 1.1017192 0.8022913 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 613.0537428567 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 613.0376877206 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.66D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 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) = -537.179855004 A.U. after 20 cycles NFock= 20 Conv=0.26D-08 -V/T= 2.0065 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.38032 -19.33361 -19.31383 -19.30399 -10.37828 Alpha occ. eigenvalues -- -10.35824 -10.30308 -10.30299 -10.29390 -10.28115 Alpha occ. eigenvalues -- -1.30123 -1.21934 -1.02736 -0.99091 -0.89689 Alpha occ. eigenvalues -- -0.86874 -0.81235 -0.78525 -0.71689 -0.66853 Alpha occ. eigenvalues -- -0.63178 -0.62096 -0.60705 -0.58475 -0.55908 Alpha occ. eigenvalues -- -0.54855 -0.54183 -0.51590 -0.50453 -0.50152 Alpha occ. eigenvalues -- -0.48688 -0.48318 -0.47126 -0.45102 -0.44821 Alpha occ. eigenvalues -- -0.43768 -0.42973 -0.38360 -0.37950 -0.37574 Alpha occ. eigenvalues -- -0.35793 Alpha virt. eigenvalues -- 0.02551 0.03419 0.03586 0.04228 0.05129 Alpha virt. eigenvalues -- 0.05368 0.05663 0.05833 0.06339 0.07469 Alpha virt. eigenvalues -- 0.07649 0.08211 0.08585 0.09571 0.09913 Alpha virt. eigenvalues -- 0.10809 0.11054 0.11264 0.11597 0.11951 Alpha virt. eigenvalues -- 0.12000 0.13150 0.13278 0.13778 0.14067 Alpha virt. eigenvalues -- 0.14423 0.14750 0.15144 0.15584 0.15969 Alpha virt. eigenvalues -- 0.16179 0.16753 0.17372 0.17756 0.17887 Alpha virt. eigenvalues -- 0.18893 0.19529 0.19985 0.20256 0.20615 Alpha virt. eigenvalues -- 0.21102 0.21534 0.21965 0.22442 0.22934 Alpha virt. eigenvalues -- 0.23467 0.23902 0.24470 0.24845 0.24930 Alpha virt. eigenvalues -- 0.25993 0.26215 0.26886 0.27197 0.27518 Alpha virt. eigenvalues -- 0.27786 0.28200 0.28538 0.28888 0.29426 Alpha virt. eigenvalues -- 0.30114 0.30457 0.30706 0.31104 0.31644 Alpha virt. eigenvalues -- 0.32066 0.32740 0.33734 0.34147 0.34414 Alpha virt. eigenvalues -- 0.34807 0.35137 0.35705 0.35951 0.36505 Alpha virt. eigenvalues -- 0.37054 0.38016 0.38192 0.38454 0.38634 Alpha virt. eigenvalues -- 0.38751 0.39045 0.39399 0.40294 0.40929 Alpha virt. eigenvalues -- 0.41100 0.41425 0.42122 0.42573 0.42744 Alpha virt. eigenvalues -- 0.43077 0.43379 0.43728 0.44342 0.44407 Alpha virt. eigenvalues -- 0.44973 0.45279 0.45834 0.46489 0.46806 Alpha virt. eigenvalues -- 0.47160 0.47893 0.48401 0.48830 0.49142 Alpha virt. eigenvalues -- 0.49503 0.50143 0.50313 0.51022 0.51693 Alpha virt. eigenvalues -- 0.52206 0.52579 0.53042 0.53234 0.53598 Alpha virt. eigenvalues -- 0.54343 0.54636 0.54732 0.55999 0.56693 Alpha virt. eigenvalues -- 0.57453 0.57832 0.58075 0.58565 0.58715 Alpha virt. eigenvalues -- 0.59510 0.60094 0.60686 0.61190 0.61740 Alpha virt. eigenvalues -- 0.62020 0.62606 0.62939 0.63379 0.63989 Alpha virt. eigenvalues -- 0.64140 0.65375 0.66173 0.67203 0.68124 Alpha virt. eigenvalues -- 0.68790 0.69049 0.69780 0.70024 0.71187 Alpha virt. eigenvalues -- 0.71730 0.72349 0.73201 0.74242 0.74380 Alpha virt. eigenvalues -- 0.74907 0.75425 0.76481 0.77573 0.77692 Alpha virt. eigenvalues -- 0.78194 0.78838 0.79518 0.79982 0.80262 Alpha virt. eigenvalues -- 0.81292 0.81334 0.82055 0.82906 0.83289 Alpha virt. eigenvalues -- 0.83668 0.84439 0.85390 0.85435 0.86014 Alpha virt. eigenvalues -- 0.86913 0.87539 0.87648 0.88286 0.88649 Alpha virt. eigenvalues -- 0.89077 0.89953 0.90109 0.90492 0.91106 Alpha virt. eigenvalues -- 0.91690 0.91789 0.92704 0.93459 0.93787 Alpha virt. eigenvalues -- 0.94172 0.94362 0.95662 0.96192 0.97109 Alpha virt. eigenvalues -- 0.97410 0.98199 0.98480 0.98968 0.99443 Alpha virt. eigenvalues -- 1.00265 1.00484 1.01038 1.02137 1.02505 Alpha virt. eigenvalues -- 1.02602 1.03766 1.04771 1.05201 1.05870 Alpha virt. eigenvalues -- 1.06271 1.07095 1.07290 1.08347 1.08625 Alpha virt. eigenvalues -- 1.09059 1.09531 1.09965 1.10447 1.11169 Alpha virt. eigenvalues -- 1.12207 1.12944 1.13041 1.14043 1.14455 Alpha virt. eigenvalues -- 1.15249 1.16085 1.16736 1.17363 1.17547 Alpha virt. eigenvalues -- 1.18006 1.18829 1.19435 1.20180 1.21351 Alpha virt. eigenvalues -- 1.22105 1.23110 1.24028 1.24306 1.24475 Alpha virt. eigenvalues -- 1.25333 1.25911 1.27194 1.27449 1.27827 Alpha virt. eigenvalues -- 1.28529 1.28832 1.29700 1.30566 1.30991 Alpha virt. eigenvalues -- 1.31910 1.33049 1.34150 1.34365 1.34870 Alpha virt. eigenvalues -- 1.35810 1.36482 1.36992 1.37178 1.38171 Alpha virt. eigenvalues -- 1.38802 1.39525 1.40365 1.41147 1.41761 Alpha virt. eigenvalues -- 1.43058 1.43524 1.44004 1.44596 1.45209 Alpha virt. eigenvalues -- 1.46554 1.47088 1.47442 1.48275 1.48550 Alpha virt. eigenvalues -- 1.49722 1.50202 1.50687 1.52334 1.52368 Alpha virt. eigenvalues -- 1.53015 1.53998 1.54684 1.55384 1.56550 Alpha virt. eigenvalues -- 1.56823 1.57173 1.57760 1.58250 1.58634 Alpha virt. eigenvalues -- 1.59310 1.59939 1.60273 1.61522 1.61982 Alpha virt. eigenvalues -- 1.62233 1.63456 1.63618 1.64261 1.64471 Alpha virt. eigenvalues -- 1.64916 1.65683 1.66547 1.66925 1.67795 Alpha virt. eigenvalues -- 1.68627 1.69039 1.70077 1.70222 1.70892 Alpha virt. eigenvalues -- 1.71543 1.72150 1.73914 1.74352 1.75078 Alpha virt. eigenvalues -- 1.75432 1.76458 1.77211 1.77879 1.78828 Alpha virt. eigenvalues -- 1.79932 1.80291 1.80622 1.81530 1.82033 Alpha virt. eigenvalues -- 1.82880 1.83450 1.84395 1.85384 1.86055 Alpha virt. eigenvalues -- 1.87188 1.87470 1.87710 1.88344 1.88990 Alpha virt. eigenvalues -- 1.89764 1.90714 1.91924 1.93797 1.94118 Alpha virt. eigenvalues -- 1.94588 1.95380 1.96549 1.96644 1.98349 Alpha virt. eigenvalues -- 1.98835 1.99735 2.00573 2.00996 2.02566 Alpha virt. eigenvalues -- 2.03190 2.03968 2.04938 2.05952 2.07167 Alpha virt. eigenvalues -- 2.07757 2.09994 2.10168 2.10806 2.11862 Alpha virt. eigenvalues -- 2.12393 2.13433 2.14306 2.14453 2.15539 Alpha virt. eigenvalues -- 2.16027 2.16963 2.17850 2.18152 2.18547 Alpha virt. eigenvalues -- 2.20038 2.20585 2.22567 2.22860 2.23163 Alpha virt. eigenvalues -- 2.24657 2.25558 2.26760 2.28148 2.29654 Alpha virt. eigenvalues -- 2.30645 2.31350 2.32584 2.33009 2.33690 Alpha virt. eigenvalues -- 2.34330 2.35327 2.35472 2.37028 2.38222 Alpha virt. eigenvalues -- 2.39128 2.39448 2.41279 2.42897 2.44520 Alpha virt. eigenvalues -- 2.45295 2.46471 2.46909 2.49325 2.50364 Alpha virt. eigenvalues -- 2.51851 2.52214 2.54489 2.55850 2.56083 Alpha virt. eigenvalues -- 2.57746 2.61486 2.62394 2.64028 2.64998 Alpha virt. eigenvalues -- 2.65220 2.67063 2.69129 2.70372 2.72171 Alpha virt. eigenvalues -- 2.73007 2.75045 2.77061 2.79109 2.81539 Alpha virt. eigenvalues -- 2.82679 2.83354 2.84132 2.85423 2.86306 Alpha virt. eigenvalues -- 2.90733 2.91456 2.94933 2.95972 2.98202 Alpha virt. eigenvalues -- 2.99294 3.00489 3.02891 3.03160 3.06572 Alpha virt. eigenvalues -- 3.07466 3.09303 3.12353 3.13899 3.14969 Alpha virt. eigenvalues -- 3.16807 3.18667 3.19834 3.22755 3.25084 Alpha virt. eigenvalues -- 3.25693 3.26874 3.28545 3.29102 3.30741 Alpha virt. eigenvalues -- 3.32282 3.33489 3.34023 3.35851 3.37019 Alpha virt. eigenvalues -- 3.37794 3.39567 3.40827 3.41164 3.43901 Alpha virt. eigenvalues -- 3.44892 3.45943 3.46457 3.48911 3.50006 Alpha virt. eigenvalues -- 3.51501 3.52090 3.52221 3.53060 3.53410 Alpha virt. eigenvalues -- 3.54468 3.55964 3.56313 3.57766 3.59184 Alpha virt. eigenvalues -- 3.59779 3.61430 3.61501 3.64300 3.64961 Alpha virt. eigenvalues -- 3.65588 3.66340 3.67354 3.68199 3.68905 Alpha virt. eigenvalues -- 3.69092 3.69957 3.70833 3.71577 3.73005 Alpha virt. eigenvalues -- 3.74196 3.74991 3.76344 3.77718 3.78741 Alpha virt. eigenvalues -- 3.80077 3.81172 3.82293 3.82781 3.84761 Alpha virt. eigenvalues -- 3.85044 3.87253 3.88352 3.88653 3.89871 Alpha virt. eigenvalues -- 3.91382 3.91858 3.94067 3.94373 3.95360 Alpha virt. eigenvalues -- 3.97029 3.98554 4.00249 4.00767 4.01760 Alpha virt. eigenvalues -- 4.02170 4.03358 4.04973 4.06514 4.06897 Alpha virt. eigenvalues -- 4.07546 4.08904 4.10395 4.11363 4.12442 Alpha virt. eigenvalues -- 4.13892 4.15111 4.15791 4.16890 4.17529 Alpha virt. eigenvalues -- 4.18658 4.21122 4.21330 4.22110 4.23922 Alpha virt. eigenvalues -- 4.24491 4.25687 4.26082 4.27527 4.29160 Alpha virt. eigenvalues -- 4.30128 4.31095 4.34039 4.35055 4.35471 Alpha virt. eigenvalues -- 4.36578 4.39912 4.41739 4.41808 4.43804 Alpha virt. eigenvalues -- 4.45220 4.47464 4.47946 4.48332 4.50000 Alpha virt. eigenvalues -- 4.51874 4.53213 4.55151 4.56364 4.57504 Alpha virt. eigenvalues -- 4.58290 4.60495 4.61314 4.62391 4.62661 Alpha virt. eigenvalues -- 4.63915 4.64435 4.66115 4.66544 4.69484 Alpha virt. eigenvalues -- 4.69874 4.71523 4.72106 4.73167 4.73445 Alpha virt. eigenvalues -- 4.75094 4.78567 4.79926 4.82436 4.83184 Alpha virt. eigenvalues -- 4.84317 4.86503 4.87108 4.88843 4.89558 Alpha virt. eigenvalues -- 4.90499 4.91473 4.93964 4.95111 4.95913 Alpha virt. eigenvalues -- 4.97721 4.97904 5.00008 5.02328 5.02962 Alpha virt. eigenvalues -- 5.05632 5.07704 5.07846 5.08750 5.09964 Alpha virt. eigenvalues -- 5.10806 5.11471 5.13237 5.15082 5.16730 Alpha virt. eigenvalues -- 5.18103 5.19474 5.20628 5.21211 5.23064 Alpha virt. eigenvalues -- 5.24504 5.25981 5.26695 5.29027 5.29951 Alpha virt. eigenvalues -- 5.30886 5.33129 5.33919 5.34512 5.36289 Alpha virt. eigenvalues -- 5.38255 5.38789 5.42015 5.43926 5.45793 Alpha virt. eigenvalues -- 5.46084 5.48328 5.48999 5.52222 5.55107 Alpha virt. eigenvalues -- 5.55836 5.56525 5.58519 5.63207 5.66023 Alpha virt. eigenvalues -- 5.69842 5.71182 5.75118 5.76299 5.79614 Alpha virt. eigenvalues -- 5.81776 5.85060 5.87141 5.88703 5.92145 Alpha virt. eigenvalues -- 5.92642 5.93860 5.96523 5.97720 5.98984 Alpha virt. eigenvalues -- 6.02222 6.04898 6.06127 6.07679 6.09972 Alpha virt. eigenvalues -- 6.11517 6.20538 6.25602 6.30166 6.33747 Alpha virt. eigenvalues -- 6.35426 6.36260 6.42563 6.45778 6.49017 Alpha virt. eigenvalues -- 6.50530 6.52535 6.54978 6.55954 6.57617 Alpha virt. eigenvalues -- 6.58906 6.60176 6.62828 6.64959 6.66641 Alpha virt. eigenvalues -- 6.67436 6.69040 6.70610 6.73540 6.74962 Alpha virt. eigenvalues -- 6.79593 6.80267 6.84023 6.85212 6.88343 Alpha virt. eigenvalues -- 6.91281 6.92794 6.96360 6.98704 7.00963 Alpha virt. eigenvalues -- 7.02196 7.04934 7.05892 7.11418 7.13947 Alpha virt. eigenvalues -- 7.17208 7.20341 7.22001 7.24723 7.27286 Alpha virt. eigenvalues -- 7.32859 7.38364 7.44415 7.46651 7.49176 Alpha virt. eigenvalues -- 7.65257 7.74541 7.82128 7.88969 7.96523 Alpha virt. eigenvalues -- 8.17234 8.32543 8.43389 13.87071 15.14347 Alpha virt. eigenvalues -- 15.61744 15.80588 17.30010 17.52288 17.85891 Alpha virt. eigenvalues -- 18.01124 18.18028 19.44826 Beta occ. eigenvalues -- -19.37084 -19.31740 -19.31383 -19.30374 -10.37862 Beta occ. eigenvalues -- -10.35797 -10.30306 -10.30297 -10.29379 -10.28114 Beta occ. eigenvalues -- -1.27224 -1.21868 -1.02362 -0.96944 -0.88761 Beta occ. eigenvalues -- -0.86007 -0.81143 -0.78416 -0.71320 -0.66282 Beta occ. eigenvalues -- -0.63002 -0.61029 -0.58668 -0.57472 -0.54911 Beta occ. eigenvalues -- -0.54260 -0.51774 -0.50942 -0.50297 -0.49085 Beta occ. eigenvalues -- -0.48312 -0.47751 -0.47103 -0.44992 -0.43926 Beta occ. eigenvalues -- -0.43621 -0.42930 -0.38103 -0.36577 -0.35234 Beta virt. eigenvalues -- -0.04868 0.02552 0.03428 0.03583 0.04251 Beta virt. eigenvalues -- 0.05125 0.05384 0.05690 0.05851 0.06336 Beta virt. eigenvalues -- 0.07489 0.07647 0.08222 0.08603 0.09599 Beta virt. eigenvalues -- 0.09934 0.10838 0.11066 0.11291 0.11820 Beta virt. eigenvalues -- 0.11950 0.12046 0.13161 0.13392 0.13854 Beta virt. eigenvalues -- 0.14125 0.14425 0.14790 0.15223 0.15625 Beta virt. eigenvalues -- 0.15985 0.16304 0.16849 0.17400 0.17818 Beta virt. eigenvalues -- 0.17994 0.18971 0.19656 0.20034 0.20287 Beta virt. eigenvalues -- 0.20720 0.21323 0.21673 0.22196 0.22487 Beta virt. eigenvalues -- 0.23050 0.23591 0.23929 0.24508 0.24898 Beta virt. eigenvalues -- 0.24940 0.26133 0.26285 0.26897 0.27287 Beta virt. eigenvalues -- 0.27682 0.28111 0.28269 0.28569 0.29032 Beta virt. eigenvalues -- 0.29527 0.30150 0.30490 0.30814 0.31196 Beta virt. eigenvalues -- 0.31694 0.32070 0.32810 0.33741 0.34172 Beta virt. eigenvalues -- 0.34435 0.34815 0.35159 0.35759 0.36036 Beta virt. eigenvalues -- 0.36512 0.37060 0.38056 0.38193 0.38530 Beta virt. eigenvalues -- 0.38663 0.38802 0.39094 0.39419 0.40353 Beta virt. eigenvalues -- 0.40958 0.41120 0.41434 0.42133 0.42602 Beta virt. eigenvalues -- 0.42806 0.43094 0.43415 0.43745 0.44351 Beta virt. eigenvalues -- 0.44433 0.45029 0.45345 0.45842 0.46541 Beta virt. eigenvalues -- 0.46819 0.47194 0.47951 0.48402 0.48848 Beta virt. eigenvalues -- 0.49173 0.49526 0.50158 0.50336 0.51044 Beta virt. eigenvalues -- 0.51684 0.52254 0.52608 0.53062 0.53255 Beta virt. eigenvalues -- 0.53602 0.54407 0.54659 0.54736 0.56004 Beta virt. eigenvalues -- 0.56710 0.57478 0.57870 0.58110 0.58658 Beta virt. eigenvalues -- 0.58731 0.59561 0.60125 0.60696 0.61198 Beta virt. eigenvalues -- 0.61823 0.62054 0.62638 0.62980 0.63411 Beta virt. eigenvalues -- 0.64018 0.64225 0.65419 0.66205 0.67287 Beta virt. eigenvalues -- 0.68154 0.68851 0.69107 0.69843 0.70059 Beta virt. eigenvalues -- 0.71205 0.71767 0.72400 0.73237 0.74276 Beta virt. eigenvalues -- 0.74434 0.74982 0.75454 0.76539 0.77590 Beta virt. eigenvalues -- 0.77706 0.78212 0.78861 0.79558 0.80191 Beta virt. eigenvalues -- 0.80350 0.81352 0.81407 0.82084 0.82965 Beta virt. eigenvalues -- 0.83349 0.83701 0.84483 0.85426 0.85520 Beta virt. eigenvalues -- 0.86099 0.86918 0.87591 0.87742 0.88350 Beta virt. eigenvalues -- 0.88661 0.89124 0.90044 0.90210 0.90530 Beta virt. eigenvalues -- 0.91120 0.91729 0.91833 0.92782 0.93509 Beta virt. eigenvalues -- 0.93838 0.94292 0.94500 0.95723 0.96246 Beta virt. eigenvalues -- 0.97128 0.97489 0.98303 0.98583 0.99013 Beta virt. eigenvalues -- 0.99516 1.00306 1.00597 1.01165 1.02175 Beta virt. eigenvalues -- 1.02640 1.02668 1.03844 1.04853 1.05229 Beta virt. eigenvalues -- 1.05970 1.06357 1.07148 1.07474 1.08397 Beta virt. eigenvalues -- 1.08679 1.09171 1.09589 1.09992 1.10465 Beta virt. eigenvalues -- 1.11288 1.12241 1.12991 1.13125 1.14095 Beta virt. eigenvalues -- 1.14460 1.15289 1.16168 1.16759 1.17375 Beta virt. eigenvalues -- 1.17573 1.18037 1.18874 1.19488 1.20392 Beta virt. eigenvalues -- 1.21456 1.22127 1.23129 1.24106 1.24342 Beta virt. eigenvalues -- 1.24493 1.25409 1.25961 1.27235 1.27500 Beta virt. eigenvalues -- 1.27850 1.28558 1.28863 1.29751 1.30587 Beta virt. eigenvalues -- 1.31012 1.32084 1.33185 1.34191 1.34472 Beta virt. eigenvalues -- 1.34883 1.35929 1.36521 1.37125 1.37248 Beta virt. eigenvalues -- 1.38211 1.38830 1.39566 1.40428 1.41201 Beta virt. eigenvalues -- 1.41824 1.43153 1.43638 1.44060 1.44769 Beta virt. eigenvalues -- 1.45397 1.46657 1.47166 1.47489 1.48386 Beta virt. eigenvalues -- 1.48645 1.49791 1.50232 1.50745 1.52397 Beta virt. eigenvalues -- 1.52406 1.53073 1.54038 1.54761 1.55462 Beta virt. eigenvalues -- 1.56635 1.56906 1.57199 1.57819 1.58282 Beta virt. eigenvalues -- 1.58737 1.59353 1.60009 1.60342 1.61594 Beta virt. eigenvalues -- 1.62055 1.62280 1.63494 1.63677 1.64290 Beta virt. eigenvalues -- 1.64536 1.64945 1.65767 1.66650 1.66988 Beta virt. eigenvalues -- 1.67854 1.68652 1.69088 1.70115 1.70286 Beta virt. eigenvalues -- 1.70957 1.71605 1.72197 1.73988 1.74391 Beta virt. eigenvalues -- 1.75140 1.75483 1.76628 1.77268 1.77952 Beta virt. eigenvalues -- 1.78900 1.80012 1.80361 1.80741 1.81626 Beta virt. eigenvalues -- 1.82110 1.82942 1.83500 1.84431 1.85467 Beta virt. eigenvalues -- 1.86088 1.87264 1.87532 1.87809 1.88446 Beta virt. eigenvalues -- 1.89115 1.89850 1.90765 1.91986 1.93885 Beta virt. eigenvalues -- 1.94271 1.94667 1.95447 1.96603 1.96673 Beta virt. eigenvalues -- 1.98468 1.98971 1.99838 2.00705 2.01193 Beta virt. eigenvalues -- 2.02683 2.03310 2.04052 2.05082 2.06119 Beta virt. eigenvalues -- 2.07314 2.08095 2.10175 2.10358 2.11006 Beta virt. eigenvalues -- 2.12103 2.12470 2.13538 2.14392 2.14804 Beta virt. eigenvalues -- 2.15704 2.16136 2.17179 2.17942 2.18384 Beta virt. eigenvalues -- 2.18692 2.20320 2.20923 2.22727 2.23320 Beta virt. eigenvalues -- 2.23513 2.24861 2.26249 2.26916 2.28314 Beta virt. eigenvalues -- 2.29856 2.31087 2.31503 2.32744 2.33373 Beta virt. eigenvalues -- 2.33824 2.34440 2.35476 2.35795 2.37240 Beta virt. eigenvalues -- 2.38781 2.39349 2.39766 2.41415 2.43286 Beta virt. eigenvalues -- 2.44680 2.45567 2.46795 2.47111 2.49739 Beta virt. eigenvalues -- 2.50771 2.52007 2.52439 2.54821 2.55976 Beta virt. eigenvalues -- 2.56252 2.58040 2.61785 2.62555 2.64251 Beta virt. eigenvalues -- 2.65274 2.65410 2.67435 2.69311 2.70711 Beta virt. eigenvalues -- 2.72392 2.73325 2.75553 2.77283 2.79266 Beta virt. eigenvalues -- 2.81667 2.82937 2.83624 2.84323 2.85614 Beta virt. eigenvalues -- 2.86660 2.91036 2.91616 2.95281 2.96243 Beta virt. eigenvalues -- 2.98432 2.99575 3.00741 3.03018 3.03450 Beta virt. eigenvalues -- 3.06925 3.07550 3.09597 3.12602 3.14229 Beta virt. eigenvalues -- 3.15187 3.16948 3.19131 3.20087 3.22983 Beta virt. eigenvalues -- 3.25366 3.25771 3.27017 3.28589 3.29278 Beta virt. eigenvalues -- 3.30987 3.32319 3.33579 3.34284 3.35955 Beta virt. eigenvalues -- 3.37158 3.37887 3.39773 3.40902 3.41529 Beta virt. eigenvalues -- 3.44053 3.45101 3.46093 3.46488 3.48956 Beta virt. eigenvalues -- 3.50189 3.51543 3.52192 3.52289 3.53115 Beta virt. eigenvalues -- 3.53478 3.54549 3.56020 3.56519 3.57797 Beta virt. eigenvalues -- 3.59258 3.59812 3.61454 3.61541 3.64357 Beta virt. eigenvalues -- 3.65096 3.65639 3.66391 3.67393 3.68276 Beta virt. eigenvalues -- 3.68958 3.69173 3.70007 3.70896 3.71622 Beta virt. eigenvalues -- 3.73038 3.74233 3.75029 3.76366 3.77760 Beta virt. eigenvalues -- 3.78783 3.80111 3.81219 3.82327 3.82841 Beta virt. eigenvalues -- 3.84833 3.85096 3.87301 3.88418 3.88758 Beta virt. eigenvalues -- 3.89934 3.91445 3.91901 3.94100 3.94407 Beta virt. eigenvalues -- 3.95403 3.97058 3.98586 4.00280 4.00790 Beta virt. eigenvalues -- 4.01817 4.02234 4.03437 4.04993 4.06562 Beta virt. eigenvalues -- 4.06963 4.07580 4.08988 4.10497 4.11450 Beta virt. eigenvalues -- 4.12512 4.13921 4.15205 4.15927 4.16940 Beta virt. eigenvalues -- 4.17611 4.18821 4.21213 4.21377 4.22165 Beta virt. eigenvalues -- 4.23983 4.24528 4.25746 4.26175 4.27732 Beta virt. eigenvalues -- 4.29221 4.30208 4.31117 4.34186 4.35229 Beta virt. eigenvalues -- 4.35635 4.36744 4.39948 4.41826 4.41866 Beta virt. eigenvalues -- 4.43962 4.45400 4.47492 4.48065 4.48449 Beta virt. eigenvalues -- 4.50158 4.52122 4.53413 4.55200 4.56426 Beta virt. eigenvalues -- 4.57620 4.58334 4.60678 4.61942 4.62457 Beta virt. eigenvalues -- 4.62731 4.63965 4.64549 4.66165 4.66596 Beta virt. eigenvalues -- 4.69565 4.69946 4.71632 4.72398 4.73470 Beta virt. eigenvalues -- 4.73759 4.76262 4.79263 4.80018 4.82723 Beta virt. eigenvalues -- 4.83330 4.84676 4.86948 4.87387 4.89029 Beta virt. eigenvalues -- 4.89661 4.90778 4.91624 4.94062 4.95348 Beta virt. eigenvalues -- 4.96479 4.97873 4.97973 5.00094 5.02449 Beta virt. eigenvalues -- 5.03064 5.05705 5.07775 5.07918 5.08836 Beta virt. eigenvalues -- 5.10004 5.10867 5.11578 5.13331 5.15180 Beta virt. eigenvalues -- 5.16881 5.18198 5.19513 5.20685 5.21320 Beta virt. eigenvalues -- 5.23130 5.24571 5.26022 5.26726 5.29052 Beta virt. eigenvalues -- 5.30027 5.30923 5.33243 5.33989 5.34558 Beta virt. eigenvalues -- 5.36326 5.38287 5.38832 5.42025 5.43992 Beta virt. eigenvalues -- 5.45822 5.46104 5.48395 5.49139 5.52258 Beta virt. eigenvalues -- 5.55137 5.55888 5.56579 5.58566 5.63276 Beta virt. eigenvalues -- 5.66115 5.70047 5.71267 5.75489 5.76377 Beta virt. eigenvalues -- 5.79914 5.81970 5.85248 5.87322 5.88765 Beta virt. eigenvalues -- 5.92279 5.92981 5.93983 5.96667 5.97824 Beta virt. eigenvalues -- 5.99043 6.02473 6.05015 6.06491 6.08961 Beta virt. eigenvalues -- 6.10329 6.12869 6.20765 6.26430 6.30887 Beta virt. eigenvalues -- 6.35603 6.36653 6.38424 6.42890 6.47465 Beta virt. eigenvalues -- 6.49542 6.51563 6.53340 6.56175 6.56953 Beta virt. eigenvalues -- 6.57972 6.59774 6.60737 6.64082 6.66350 Beta virt. eigenvalues -- 6.66925 6.68127 6.69988 6.71664 6.74093 Beta virt. eigenvalues -- 6.76019 6.80257 6.81223 6.85835 6.88022 Beta virt. eigenvalues -- 6.90833 6.92212 6.94849 6.97201 6.99062 Beta virt. eigenvalues -- 7.01931 7.04746 7.06106 7.07643 7.12050 Beta virt. eigenvalues -- 7.14702 7.18969 7.22264 7.23503 7.25636 Beta virt. eigenvalues -- 7.28961 7.34365 7.38986 7.45547 7.46922 Beta virt. eigenvalues -- 7.52222 7.65394 7.74612 7.82943 7.89351 Beta virt. eigenvalues -- 7.97822 8.17324 8.32654 8.44342 13.89679 Beta virt. eigenvalues -- 15.14541 15.62974 15.80616 17.30021 17.52293 Beta virt. eigenvalues -- 17.85948 18.01148 18.18036 19.44841 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.384446 0.403139 -0.014623 -0.005241 -0.072968 -0.077490 2 C 0.403139 6.987594 0.371356 0.497213 -0.658210 -0.269595 3 H -0.014623 0.371356 0.367200 0.010183 0.019292 0.000239 4 H -0.005241 0.497213 0.010183 0.399091 -0.089343 0.003293 5 C -0.072968 -0.658210 0.019292 -0.089343 7.689466 -0.513365 6 C -0.077490 -0.269595 0.000239 0.003293 -0.513365 6.274678 7 H -0.008772 0.020241 0.009684 0.001738 -0.259933 0.409530 8 C -0.000354 0.005091 0.003777 0.005508 0.100410 -0.265936 9 H -0.000422 0.013343 0.004469 0.000916 -0.002768 -0.027375 10 H -0.000348 -0.006011 -0.009133 -0.001491 -0.053945 -0.075134 11 C 0.000522 0.001306 -0.000344 0.000896 -0.025700 0.007168 12 H -0.000009 -0.000167 0.000027 0.000137 0.017109 -0.031502 13 H 0.000242 0.002010 -0.000423 0.000118 0.000175 -0.008300 14 H 0.000011 0.000258 -0.000540 0.000075 -0.007033 -0.005306 15 C 0.040824 -0.110468 -0.050237 -0.047203 -0.943001 -0.071431 16 H 0.001581 -0.011997 0.001363 -0.000675 -0.052903 0.028988 17 H 0.003709 0.028877 -0.003230 0.000081 -0.050985 -0.071035 18 H -0.001260 -0.056988 -0.004012 -0.012775 -0.141239 0.014465 19 O 0.001030 0.063659 -0.000329 0.001824 -0.471055 0.148330 20 O 0.015808 0.006139 -0.006419 0.003213 -0.122217 0.027862 21 O 0.008247 0.049963 0.001514 0.005331 -0.082977 -0.153961 22 O -0.002206 0.001333 0.001119 -0.000227 0.013061 -0.081323 23 H 0.005538 -0.001343 -0.001381 -0.000166 0.043100 -0.050450 7 8 9 10 11 12 1 H -0.008772 -0.000354 -0.000422 -0.000348 0.000522 -0.000009 2 C 0.020241 0.005091 0.013343 -0.006011 0.001306 -0.000167 3 H 0.009684 0.003777 0.004469 -0.009133 -0.000344 0.000027 4 H 0.001738 0.005508 0.000916 -0.001491 0.000896 0.000137 5 C -0.259933 0.100410 -0.002768 -0.053945 -0.025700 0.017109 6 C 0.409530 -0.265936 -0.027375 -0.075134 0.007168 -0.031502 7 H 0.823886 -0.103185 0.025388 -0.008531 -0.025047 -0.006171 8 C -0.103185 6.033344 0.400271 0.500009 -0.097272 0.008688 9 H 0.025388 0.400271 0.396633 -0.018485 -0.034284 -0.000358 10 H -0.008531 0.500009 -0.018485 0.466266 -0.029553 -0.005113 11 C -0.025047 -0.097272 -0.034284 -0.029553 6.059689 0.376184 12 H -0.006171 0.008688 -0.000358 -0.005113 0.376184 0.349108 13 H -0.016651 0.007523 -0.004815 -0.003346 0.386228 0.013094 14 H -0.004401 -0.034050 -0.009414 0.005172 0.424901 -0.010748 15 C -0.137421 -0.015101 -0.024488 0.024027 -0.003551 -0.002154 16 H 0.013310 -0.018046 -0.007464 0.000160 -0.000432 -0.000481 17 H -0.055475 0.010081 -0.009810 0.001862 0.001541 0.000245 18 H -0.008452 0.004566 -0.000258 0.001812 -0.000755 -0.000048 19 O 0.068509 -0.007108 0.004519 0.004234 -0.001164 -0.000243 20 O -0.016163 -0.006952 -0.001443 0.000149 0.001818 0.000139 21 O -0.114597 0.094357 -0.008387 0.034418 -0.001700 -0.012208 22 O -0.007171 -0.019500 0.001670 -0.006828 0.010478 0.003220 23 H -0.007290 0.005032 -0.000026 -0.000110 -0.001099 -0.000021 13 14 15 16 17 18 1 H 0.000242 0.000011 0.040824 0.001581 0.003709 -0.001260 2 C 0.002010 0.000258 -0.110468 -0.011997 0.028877 -0.056988 3 H -0.000423 -0.000540 -0.050237 0.001363 -0.003230 -0.004012 4 H 0.000118 0.000075 -0.047203 -0.000675 0.000081 -0.012775 5 C 0.000175 -0.007033 -0.943001 -0.052903 -0.050985 -0.141239 6 C -0.008300 -0.005306 -0.071431 0.028988 -0.071035 0.014465 7 H -0.016651 -0.004401 -0.137421 0.013310 -0.055475 -0.008452 8 C 0.007523 -0.034050 -0.015101 -0.018046 0.010081 0.004566 9 H -0.004815 -0.009414 -0.024488 -0.007464 -0.009810 -0.000258 10 H -0.003346 0.005172 0.024027 0.000160 0.001862 0.001812 11 C 0.386228 0.424901 -0.003551 -0.000432 0.001541 -0.000755 12 H 0.013094 -0.010748 -0.002154 -0.000481 0.000245 -0.000048 13 H 0.368201 -0.001799 0.001960 0.000047 0.001935 -0.000187 14 H -0.001799 0.370751 0.003177 0.000308 0.000177 0.000067 15 C 0.001960 0.003177 7.330927 0.345134 0.442681 0.555426 16 H 0.000047 0.000308 0.345134 0.390091 -0.034801 -0.005301 17 H 0.001935 0.000177 0.442681 -0.034801 0.440829 0.002500 18 H -0.000187 0.000067 0.555426 -0.005301 0.002500 0.446555 19 O -0.000132 -0.000032 0.003484 -0.001402 0.018585 0.026059 20 O 0.000237 0.000126 0.024617 0.001135 -0.005432 -0.001391 21 O 0.000164 0.007267 -0.000796 0.003725 0.001652 -0.003246 22 O -0.002069 -0.000398 -0.004911 -0.001310 -0.000566 0.000533 23 H -0.000077 -0.000006 0.006683 -0.000132 0.000417 0.000169 19 20 21 22 23 1 H 0.001030 0.015808 0.008247 -0.002206 0.005538 2 C 0.063659 0.006139 0.049963 0.001333 -0.001343 3 H -0.000329 -0.006419 0.001514 0.001119 -0.001381 4 H 0.001824 0.003213 0.005331 -0.000227 -0.000166 5 C -0.471055 -0.122217 -0.082977 0.013061 0.043100 6 C 0.148330 0.027862 -0.153961 -0.081323 -0.050450 7 H 0.068509 -0.016163 -0.114597 -0.007171 -0.007290 8 C -0.007108 -0.006952 0.094357 -0.019500 0.005032 9 H 0.004519 -0.001443 -0.008387 0.001670 -0.000026 10 H 0.004234 0.000149 0.034418 -0.006828 -0.000110 11 C -0.001164 0.001818 -0.001700 0.010478 -0.001099 12 H -0.000243 0.000139 -0.012208 0.003220 -0.000021 13 H -0.000132 0.000237 0.000164 -0.002069 -0.000077 14 H -0.000032 0.000126 0.007267 -0.000398 -0.000006 15 C 0.003484 0.024617 -0.000796 -0.004911 0.006683 16 H -0.001402 0.001135 0.003725 -0.001310 -0.000132 17 H 0.018585 -0.005432 0.001652 -0.000566 0.000417 18 H 0.026059 -0.001391 -0.003246 0.000533 0.000169 19 O 8.672505 -0.263245 0.026595 -0.015783 -0.002262 20 O -0.263245 8.800239 -0.002853 -0.017633 -0.011509 21 O 0.026595 -0.002853 8.849712 -0.139386 0.016858 22 O -0.015783 -0.017633 -0.139386 8.522396 0.185369 23 H -0.002262 -0.011509 0.016858 0.185369 0.540756 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.004373 -0.000637 -0.002268 0.001797 -0.005135 0.005687 2 C -0.000637 -0.012313 0.006305 -0.000718 0.010134 0.023565 3 H -0.002268 0.006305 0.000893 -0.001496 0.001836 -0.006559 4 H 0.001797 -0.000718 -0.001496 0.001758 -0.003549 0.002046 5 C -0.005135 0.010134 0.001836 -0.003549 -0.061592 0.081630 6 C 0.005687 0.023565 -0.006559 0.002046 0.081630 -0.057465 7 H -0.001855 0.000597 0.000468 -0.000239 -0.006084 -0.042905 8 C -0.001172 -0.005842 0.002215 -0.000467 -0.019543 0.028670 9 H 0.000075 -0.000302 0.000082 0.000039 -0.002927 0.002740 10 H -0.000759 -0.002505 0.000898 -0.000270 -0.000390 0.002768 11 C 0.000113 -0.000369 -0.000099 0.000050 -0.001702 0.006921 12 H 0.000144 0.000124 -0.000064 0.000023 -0.000599 0.002115 13 H -0.000012 -0.000082 0.000053 -0.000004 0.000513 -0.000894 14 H -0.000006 -0.000062 0.000001 0.000000 0.000367 -0.000503 15 C 0.000750 -0.005394 -0.002057 0.000835 -0.009084 -0.007574 16 H 0.000087 0.002365 -0.001037 0.000206 0.005814 -0.009795 17 H -0.000023 -0.000138 0.000278 0.000010 0.000772 0.003656 18 H 0.000480 -0.001228 -0.000790 0.000347 -0.012704 0.002627 19 O 0.004002 -0.005873 -0.001246 0.000789 -0.026893 -0.031286 20 O -0.007617 -0.009677 0.001896 -0.003337 0.038310 0.005918 21 O 0.000044 0.000355 0.000168 0.000017 0.001179 -0.005525 22 O -0.000222 -0.001114 0.000150 -0.000104 -0.004375 0.003390 23 H -0.000590 -0.000473 0.000184 -0.000123 -0.000352 -0.001696 7 8 9 10 11 12 1 H -0.001855 -0.001172 0.000075 -0.000759 0.000113 0.000144 2 C 0.000597 -0.005842 -0.000302 -0.002505 -0.000369 0.000124 3 H 0.000468 0.002215 0.000082 0.000898 -0.000099 -0.000064 4 H -0.000239 -0.000467 0.000039 -0.000270 0.000050 0.000023 5 C -0.006084 -0.019543 -0.002927 -0.000390 -0.001702 -0.000599 6 C -0.042905 0.028670 0.002740 0.002768 0.006921 0.002115 7 H 0.038764 0.005721 0.001268 0.003201 -0.003786 -0.000856 8 C 0.005721 -0.009584 -0.001014 -0.004564 -0.001572 -0.000491 9 H 0.001268 -0.001014 0.000098 -0.000471 -0.000256 0.000014 10 H 0.003201 -0.004564 -0.000471 0.001371 -0.000582 -0.000476 11 C -0.003786 -0.001572 -0.000256 -0.000582 0.001453 -0.000045 12 H -0.000856 -0.000491 0.000014 -0.000476 -0.000045 -0.000054 13 H -0.002094 0.001045 0.000087 -0.000565 0.000041 0.000554 14 H 0.000244 0.000252 0.000097 0.000342 0.000431 -0.000193 15 C -0.006652 0.002628 -0.000521 0.000463 0.000253 0.000141 16 H -0.000980 0.002249 0.000297 0.000784 0.000008 -0.000028 17 H 0.001467 0.000029 0.000129 -0.000178 -0.000093 0.000016 18 H -0.001458 -0.000212 -0.000065 -0.000171 0.000140 0.000022 19 O 0.026960 0.002157 0.000336 0.000384 -0.000584 -0.000295 20 O -0.013809 0.001143 0.000142 -0.000068 0.000587 0.000214 21 O 0.002366 0.000609 0.000169 0.000491 -0.000265 -0.000266 22 O 0.000818 -0.000588 -0.000064 -0.000179 0.000158 0.000164 23 H 0.002298 -0.000212 -0.000073 0.000082 -0.000296 -0.000084 13 14 15 16 17 18 1 H -0.000012 -0.000006 0.000750 0.000087 -0.000023 0.000480 2 C -0.000082 -0.000062 -0.005394 0.002365 -0.000138 -0.001228 3 H 0.000053 0.000001 -0.002057 -0.001037 0.000278 -0.000790 4 H -0.000004 0.000000 0.000835 0.000206 0.000010 0.000347 5 C 0.000513 0.000367 -0.009084 0.005814 0.000772 -0.012704 6 C -0.000894 -0.000503 -0.007574 -0.009795 0.003656 0.002627 7 H -0.002094 0.000244 -0.006652 -0.000980 0.001467 -0.001458 8 C 0.001045 0.000252 0.002628 0.002249 0.000029 -0.000212 9 H 0.000087 0.000097 -0.000521 0.000297 0.000129 -0.000065 10 H -0.000565 0.000342 0.000463 0.000784 -0.000178 -0.000171 11 C 0.000041 0.000431 0.000253 0.000008 -0.000093 0.000140 12 H 0.000554 -0.000193 0.000141 -0.000028 0.000016 0.000022 13 H 0.002820 -0.001117 -0.000288 -0.000071 0.000012 -0.000024 14 H -0.001117 0.000431 -0.000052 0.000025 -0.000029 0.000009 15 C -0.000288 -0.000052 0.025960 -0.000641 -0.002951 0.007582 16 H -0.000071 0.000025 -0.000641 -0.005769 0.004323 0.001266 17 H 0.000012 -0.000029 -0.002951 0.004323 -0.004781 -0.002205 18 H -0.000024 0.000009 0.007582 0.001266 -0.002205 0.004644 19 O -0.000057 0.000026 0.007039 0.000947 -0.000963 0.002981 20 O 0.000011 -0.000004 -0.000585 0.000028 -0.000142 0.000128 21 O -0.000044 0.000012 -0.000685 0.000072 0.000075 -0.000193 22 O 0.000108 -0.000012 0.000307 0.000139 -0.000105 -0.000027 23 H -0.000041 0.000001 0.000137 0.000058 -0.000026 -0.000018 19 20 21 22 23 1 H 0.004002 -0.007617 0.000044 -0.000222 -0.000590 2 C -0.005873 -0.009677 0.000355 -0.001114 -0.000473 3 H -0.001246 0.001896 0.000168 0.000150 0.000184 4 H 0.000789 -0.003337 0.000017 -0.000104 -0.000123 5 C -0.026893 0.038310 0.001179 -0.004375 -0.000352 6 C -0.031286 0.005918 -0.005525 0.003390 -0.001696 7 H 0.026960 -0.013809 0.002366 0.000818 0.002298 8 C 0.002157 0.001143 0.000609 -0.000588 -0.000212 9 H 0.000336 0.000142 0.000169 -0.000064 -0.000073 10 H 0.000384 -0.000068 0.000491 -0.000179 0.000082 11 C -0.000584 0.000587 -0.000265 0.000158 -0.000296 12 H -0.000295 0.000214 -0.000266 0.000164 -0.000084 13 H -0.000057 0.000011 -0.000044 0.000108 -0.000041 14 H 0.000026 -0.000004 0.000012 -0.000012 0.000001 15 C 0.007039 -0.000585 -0.000685 0.000307 0.000137 16 H 0.000947 0.000028 0.000072 0.000139 0.000058 17 H -0.000963 -0.000142 0.000075 -0.000105 -0.000026 18 H 0.002981 0.000128 -0.000193 -0.000027 -0.000018 19 O 0.502340 -0.166303 0.000053 0.003314 0.003692 20 O -0.166303 0.834551 0.001514 -0.002527 -0.007020 21 O 0.000053 0.001514 0.000011 0.001077 -0.000225 22 O 0.003314 -0.002527 0.001077 0.008723 0.002303 23 H 0.003692 -0.007020 -0.000225 0.002303 -0.004727 Mulliken charges and spin densities: 1 2 1 H 0.318597 -0.002742 2 C -1.336742 -0.003280 3 H 0.300448 -0.000187 4 H 0.227506 -0.002390 5 C 1.665029 -0.014373 6 C 0.787651 0.007533 7 H 0.406973 0.003455 8 C -0.611151 0.001458 9 H 0.302588 -0.000120 10 H 0.179921 -0.000396 11 C -1.049831 0.000508 12 H 0.301271 0.000079 13 H 0.255864 -0.000047 14 H 0.261437 0.000259 15 C -1.368177 0.009612 16 H 0.349103 0.000347 17 H 0.276163 -0.000867 18 H 0.183758 0.001130 19 O -0.276577 0.321521 20 O -0.426223 0.673353 21 O -0.579691 0.001010 22 O -0.439867 0.011336 23 H 0.271952 -0.007200 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.490191 -0.008599 5 C 1.665029 -0.014373 6 C 1.194624 0.010988 8 C -0.128643 0.000942 11 C -0.231260 0.000799 15 C -0.559153 0.010222 19 O -0.276577 0.321521 20 O -0.426223 0.673353 21 O -0.579691 0.001010 22 O -0.167915 0.004137 Electronic spatial extent (au): = 1575.5079 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6394 Y= -3.6975 Z= 0.2284 Tot= 3.7594 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.9028 YY= -62.0480 ZZ= -60.9743 XY= -0.9339 XZ= -1.9554 YZ= 0.1711 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5945 YY= 0.2604 ZZ= 1.3341 XY= -0.9339 XZ= -1.9554 YZ= 0.1711 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6230 YYY= 8.7906 ZZZ= -2.0025 XYY= -13.3249 XXY= -3.1722 XXZ= 3.9546 XZZ= -3.0689 YZZ= 2.7603 YYZ= 0.2985 XYZ= -1.4047 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1105.3592 YYYY= -661.8322 ZZZZ= -258.8629 XXXY= 13.0938 XXXZ= 1.4384 YYYX= -27.9225 YYYZ= 3.6279 ZZZX= 2.7559 ZZZY= 0.5340 XXYY= -288.6696 XXZZ= -226.8661 YYZZ= -155.7368 XXYZ= -0.2012 YYXZ= 4.1417 ZZXY= -2.7072 N-N= 6.130376877206D+02 E-N=-2.483533248119D+03 KE= 5.337038938471D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00012 -0.54008 -0.19271 -0.18015 2 C(13) 0.00118 1.32546 0.47296 0.44212 3 H(1) -0.00049 -2.20585 -0.78710 -0.73579 4 H(1) -0.00013 -0.57742 -0.20604 -0.19261 5 C(13) -0.00875 -9.83275 -3.50857 -3.27985 6 C(13) 0.01072 12.05327 4.30091 4.02054 7 H(1) -0.00022 -1.00274 -0.35780 -0.33448 8 C(13) 0.00064 0.72258 0.25783 0.24103 9 H(1) 0.00002 0.10206 0.03642 0.03404 10 H(1) -0.00001 -0.03276 -0.01169 -0.01093 11 C(13) 0.00026 0.28964 0.10335 0.09661 12 H(1) -0.00001 -0.05377 -0.01919 -0.01794 13 H(1) 0.00000 -0.00568 -0.00203 -0.00189 14 H(1) 0.00006 0.27179 0.09698 0.09066 15 C(13) 0.00017 0.19271 0.06876 0.06428 16 H(1) -0.00028 -1.24065 -0.44270 -0.41384 17 H(1) -0.00009 -0.40738 -0.14536 -0.13589 18 H(1) -0.00004 -0.15879 -0.05666 -0.05297 19 O(17) 0.04197 -25.44288 -9.07865 -8.48683 20 O(17) 0.03969 -24.05842 -8.58464 -8.02502 21 O(17) 0.00045 -0.27061 -0.09656 -0.09027 22 O(17) -0.00044 0.26599 0.09491 0.08873 23 H(1) -0.00105 -4.70048 -1.67725 -1.56791 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.003704 -0.004307 0.008011 2 Atom -0.008177 -0.004625 0.012801 3 Atom -0.001013 0.000223 0.000791 4 Atom -0.005933 0.003216 0.002717 5 Atom 0.003196 0.001787 -0.004984 6 Atom 0.024093 -0.010291 -0.013802 7 Atom 0.008995 -0.005513 -0.003482 8 Atom 0.004344 -0.001945 -0.002399 9 Atom 0.001510 0.000146 -0.001655 10 Atom 0.001690 -0.001008 -0.000683 11 Atom 0.002549 -0.001146 -0.001403 12 Atom 0.001899 -0.000887 -0.001012 13 Atom 0.001690 -0.000893 -0.000797 14 Atom 0.001108 -0.000471 -0.000637 15 Atom -0.000993 0.006537 -0.005544 16 Atom -0.000835 0.003163 -0.002328 17 Atom -0.001354 0.003374 -0.002020 18 Atom -0.004995 0.010269 -0.005274 19 Atom 0.452979 -0.110667 -0.342312 20 Atom 0.677898 -0.137960 -0.539938 21 Atom 0.010389 -0.003948 -0.006442 22 Atom 0.047555 -0.020787 -0.026768 23 Atom 0.017479 0.001634 -0.019113 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002859 0.007376 -0.005061 2 Atom -0.005224 0.001661 -0.007313 3 Atom -0.002810 0.002569 -0.003390 4 Atom -0.000029 -0.000096 -0.008493 5 Atom -0.006415 0.003891 -0.004173 6 Atom 0.004733 0.002049 -0.000103 7 Atom -0.001239 -0.004780 0.000083 8 Atom -0.002675 0.001987 -0.000595 9 Atom -0.002199 0.000183 -0.000053 10 Atom -0.001440 0.001505 -0.000716 11 Atom -0.000054 -0.000021 -0.000044 12 Atom 0.000053 0.000326 0.000045 13 Atom -0.000373 -0.000525 0.000055 14 Atom -0.000449 0.000165 -0.000070 15 Atom -0.007599 -0.002170 0.001992 16 Atom -0.003004 0.000061 -0.000408 17 Atom -0.004504 -0.002586 0.003948 18 Atom -0.000768 -0.000162 0.001892 19 Atom 0.977161 -0.795777 -0.671932 20 Atom 1.683357 -1.374699 -1.107818 21 Atom 0.005204 0.002265 0.000052 22 Atom 0.020539 -0.011237 -0.003716 23 Atom 0.023318 0.001216 0.003214 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0074 -3.934 -1.404 -1.312 0.8988 0.2772 -0.3397 1 H(1) Bbb -0.0061 -3.251 -1.160 -1.084 -0.1312 0.9093 0.3949 Bcc 0.0135 7.185 2.564 2.397 0.4184 -0.3104 0.8536 Baa -0.0123 -1.653 -0.590 -0.552 0.7543 0.6421 0.1370 2 C(13) Bbb -0.0036 -0.486 -0.173 -0.162 -0.6410 0.6750 0.3654 Bcc 0.0159 2.140 0.763 0.714 0.1421 -0.3634 0.9207 Baa -0.0033 -1.754 -0.626 -0.585 0.7107 0.6919 0.1274 3 H(1) Bbb -0.0027 -1.432 -0.511 -0.478 -0.5163 0.3901 0.7624 Bcc 0.0060 3.186 1.137 1.063 0.4778 -0.6076 0.6345 Baa -0.0060 -3.176 -1.133 -1.059 0.9782 0.1427 0.1506 4 H(1) Bbb -0.0055 -2.941 -1.049 -0.981 -0.2075 0.6819 0.7014 Bcc 0.0115 6.117 2.183 2.040 0.0026 0.7174 -0.6967 Baa -0.0071 -0.950 -0.339 -0.317 -0.1443 0.3339 0.9315 5 C(13) Bbb -0.0039 -0.522 -0.186 -0.174 0.7056 0.6947 -0.1397 Bcc 0.0110 1.472 0.525 0.491 0.6937 -0.6371 0.3358 Baa -0.0140 -1.873 -0.668 -0.625 -0.0677 0.1154 0.9910 6 C(13) Bbb -0.0109 -1.460 -0.521 -0.487 -0.1260 0.9843 -0.1233 Bcc 0.0248 3.333 1.189 1.112 0.9897 0.1332 0.0521 Baa -0.0058 -3.071 -1.096 -1.025 0.2027 0.8968 0.3933 7 H(1) Bbb -0.0049 -2.640 -0.942 -0.881 0.2569 -0.4363 0.8624 Bcc 0.0107 5.712 2.038 1.905 0.9449 -0.0738 -0.3188 Baa -0.0030 -0.409 -0.146 -0.136 -0.4050 -0.6197 0.6723 8 C(13) Bbb -0.0028 -0.376 -0.134 -0.125 0.0720 0.7114 0.6991 Bcc 0.0058 0.785 0.280 0.262 0.9115 -0.3315 0.2435 Baa -0.0017 -0.898 -0.320 -0.300 -0.2077 -0.2222 0.9526 9 H(1) Bbb -0.0015 -0.775 -0.277 -0.259 0.5560 0.7745 0.3018 Bcc 0.0031 1.673 0.597 0.558 0.8048 -0.5923 0.0373 Baa -0.0016 -0.878 -0.313 -0.293 0.3025 0.9280 0.2176 10 H(1) Bbb -0.0014 -0.753 -0.269 -0.251 -0.4577 -0.0589 0.8871 Bcc 0.0031 1.631 0.582 0.544 0.8361 -0.3679 0.4070 Baa -0.0014 -0.189 -0.068 -0.063 0.0074 0.1645 0.9863 11 C(13) Bbb -0.0011 -0.153 -0.055 -0.051 0.0136 0.9863 -0.1646 Bcc 0.0025 0.342 0.122 0.114 0.9999 -0.0146 -0.0050 Baa -0.0011 -0.564 -0.201 -0.188 -0.1030 -0.2231 0.9693 12 H(1) Bbb -0.0009 -0.469 -0.167 -0.156 -0.0443 0.9746 0.2196 Bcc 0.0019 1.033 0.369 0.345 0.9937 0.0203 0.1103 Baa -0.0010 -0.508 -0.181 -0.170 0.1970 0.9206 0.3371 13 H(1) Bbb -0.0009 -0.478 -0.171 -0.159 0.1341 -0.3660 0.9209 Bcc 0.0018 0.986 0.352 0.329 0.9712 -0.1362 -0.1956 Baa -0.0007 -0.353 -0.126 -0.118 -0.0024 0.3373 0.9414 14 H(1) Bbb -0.0006 -0.310 -0.111 -0.103 0.2724 0.9060 -0.3239 Bcc 0.0012 0.663 0.237 0.221 0.9622 -0.2556 0.0940 Baa -0.0067 -0.893 -0.319 -0.298 0.6047 0.2333 0.7615 15 C(13) Bbb -0.0051 -0.679 -0.242 -0.227 -0.5976 -0.4992 0.6274 Bcc 0.0117 1.573 0.561 0.525 -0.5265 0.8345 0.1625 Baa -0.0025 -1.357 -0.484 -0.453 0.7027 0.4114 0.5805 16 H(1) Bbb -0.0023 -1.201 -0.428 -0.400 -0.5337 -0.2349 0.8124 Bcc 0.0048 2.558 0.913 0.853 -0.4706 0.8807 -0.0545 Baa -0.0043 -2.291 -0.818 -0.764 0.6717 0.0132 0.7407 17 H(1) Bbb -0.0040 -2.116 -0.755 -0.706 0.5684 0.6320 -0.5267 Bcc 0.0083 4.408 1.573 1.470 -0.4751 0.7748 0.4170 Baa -0.0055 -2.941 -1.049 -0.981 0.1443 -0.1109 0.9833 18 H(1) Bbb -0.0050 -2.680 -0.956 -0.894 0.9883 0.0666 -0.1375 Bcc 0.0105 5.621 2.006 1.875 -0.0503 0.9916 0.1192 Baa -0.9105 65.884 23.509 21.976 -0.1030 0.7106 0.6960 19 O(17) Bbb -0.8038 58.160 20.753 19.400 0.6999 -0.4454 0.5583 Bcc 1.7143 -124.044 -44.262 -41.377 0.7068 0.5447 -0.4514 Baa -1.4738 106.640 38.052 35.571 -0.3343 0.8145 0.4741 20 O(17) Bbb -1.4326 103.666 36.990 34.579 0.6331 -0.1786 0.7532 Bcc 2.9064 -210.305 -75.042 -70.150 0.6982 0.5520 -0.4559 Baa -0.0070 0.506 0.181 0.169 -0.2295 0.3760 0.8977 21 O(17) Bbb -0.0053 0.386 0.138 0.129 -0.2286 0.8757 -0.4253 Bcc 0.0123 -0.892 -0.318 -0.298 0.9461 0.3028 0.1150 Baa -0.0286 2.072 0.739 0.691 0.0643 0.2847 0.9565 22 O(17) Bbb -0.0263 1.905 0.680 0.636 -0.2947 0.9211 -0.2544 Bcc 0.0550 -3.977 -1.419 -1.327 0.9534 0.2655 -0.1432 Baa -0.0200 -10.671 -3.808 -3.559 0.1697 -0.3213 0.9316 23 H(1) Bbb -0.0143 -7.650 -2.730 -2.552 -0.5605 0.7461 0.3594 Bcc 0.0343 18.321 6.537 6.111 0.8106 0.5832 0.0535 --------------------------------------------------------------------------------- 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 0.000233290 -0.002730915 -0.002207419 2 6 0.000749755 -0.000090170 -0.001284762 3 1 -0.001817710 0.002144368 -0.002325438 4 1 0.003443937 0.001501981 -0.000845871 5 6 -0.003611016 0.003121735 -0.002124895 6 6 0.000899967 0.004226926 0.003837077 7 1 -0.000495664 -0.001154272 0.002697950 8 6 -0.001004801 0.000458164 -0.000767166 9 1 -0.000017440 0.003602252 0.001270211 10 1 -0.000429510 0.000729591 -0.003596534 11 6 -0.000776780 -0.000520711 0.000021668 12 1 -0.000819285 -0.003518109 -0.001314559 13 1 -0.000860649 -0.000422190 0.004015904 14 1 -0.003490732 0.002193719 -0.001238053 15 6 0.000446849 0.000676379 0.000733183 16 1 -0.001857566 0.003039330 -0.001102978 17 1 -0.000822760 0.000245500 0.003806788 18 1 0.003500402 0.001727430 0.000543535 19 8 -0.000785663 0.011970956 0.013321887 20 8 0.007782417 -0.017768132 -0.009502500 21 8 -0.005256121 0.004685699 -0.012994779 22 8 -0.005774299 -0.012609134 0.011667374 23 1 0.010763380 -0.001510397 -0.002610624 ------------------------------------------------------------------- Cartesian Forces: Max 0.017768132 RMS 0.004962558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021553553 RMS 0.003735362 Search for a local minimum. Step number 1 out of a maximum of 123 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 0.00247 0.00324 0.00367 Eigenvalues --- 0.00454 0.00628 0.01223 0.03500 0.03593 Eigenvalues --- 0.04022 0.04697 0.04789 0.05478 0.05485 Eigenvalues --- 0.05555 0.05603 0.05691 0.05806 0.05961 Eigenvalues --- 0.07313 0.07566 0.08250 0.12151 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16279 Eigenvalues --- 0.16815 0.16936 0.19761 0.21914 0.25000 Eigenvalues --- 0.25000 0.27200 0.28588 0.29110 0.29411 Eigenvalues --- 0.30021 0.31290 0.33954 0.33998 0.34077 Eigenvalues --- 0.34120 0.34150 0.34170 0.34243 0.34256 Eigenvalues --- 0.34269 0.34378 0.34439 0.34683 0.38189 Eigenvalues --- 0.40218 0.51592 0.62653 RFO step: Lambda=-4.12866101D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03444513 RMS(Int)= 0.00077725 Iteration 2 RMS(Cart)= 0.00077875 RMS(Int)= 0.00001491 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00001490 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06193 -0.00345 0.00000 -0.00983 -0.00983 2.05211 R2 2.06900 -0.00355 0.00000 -0.01023 -0.01023 2.05877 R3 2.06921 -0.00381 0.00000 -0.01099 -0.01099 2.05823 R4 2.87921 -0.00716 0.00000 -0.02352 -0.02352 2.85569 R5 2.93920 -0.00827 0.00000 -0.02996 -0.02996 2.90925 R6 2.89154 -0.00698 0.00000 -0.02340 -0.02340 2.86814 R7 2.85463 -0.00981 0.00000 -0.03094 -0.03094 2.82369 R8 2.07200 -0.00292 0.00000 -0.00848 -0.00848 2.06352 R9 2.90871 -0.00769 0.00000 -0.02652 -0.02652 2.88218 R10 2.71258 -0.01010 0.00000 -0.02485 -0.02485 2.68773 R11 2.07045 -0.00380 0.00000 -0.01100 -0.01100 2.05945 R12 2.07408 -0.00364 0.00000 -0.01060 -0.01060 2.06348 R13 2.89775 -0.00650 0.00000 -0.02203 -0.02203 2.87572 R14 2.06696 -0.00381 0.00000 -0.01095 -0.01095 2.05601 R15 2.07334 -0.00409 0.00000 -0.01187 -0.01187 2.06147 R16 2.07129 -0.00430 0.00000 -0.01244 -0.01244 2.05884 R17 2.06596 -0.00366 0.00000 -0.01050 -0.01050 2.05545 R18 2.07078 -0.00382 0.00000 -0.01105 -0.01105 2.05973 R19 2.06878 -0.00388 0.00000 -0.01119 -0.01119 2.05758 R20 2.48900 -0.02155 0.00000 -0.03418 -0.03418 2.45483 R21 2.74091 -0.01747 0.00000 -0.04525 -0.04525 2.69566 R22 1.84992 -0.01115 0.00000 -0.02143 -0.02143 1.82849 A1 1.89426 0.00077 0.00000 0.00385 0.00383 1.89809 A2 1.90421 0.00068 0.00000 0.00478 0.00477 1.90898 A3 1.94099 -0.00068 0.00000 -0.00423 -0.00424 1.93675 A4 1.88814 0.00075 0.00000 0.00472 0.00472 1.89286 A5 1.91136 -0.00099 0.00000 -0.00636 -0.00638 1.90498 A6 1.92387 -0.00046 0.00000 -0.00238 -0.00239 1.92148 A7 1.98873 -0.00050 0.00000 -0.00716 -0.00719 1.98154 A8 1.96890 0.00030 0.00000 -0.00100 -0.00107 1.96783 A9 1.89923 0.00006 0.00000 0.00398 0.00398 1.90321 A10 1.95730 -0.00036 0.00000 -0.00545 -0.00550 1.95181 A11 1.87671 0.00034 0.00000 0.00496 0.00499 1.88169 A12 1.75482 0.00029 0.00000 0.00740 0.00741 1.76223 A13 1.89063 0.00050 0.00000 0.00179 0.00180 1.89243 A14 1.98537 -0.00200 0.00000 -0.01347 -0.01349 1.97188 A15 1.95469 0.00001 0.00000 -0.00294 -0.00297 1.95172 A16 1.91496 0.00059 0.00000 0.00457 0.00455 1.91951 A17 1.87917 0.00004 0.00000 0.00883 0.00881 1.88799 A18 1.83608 0.00097 0.00000 0.00251 0.00244 1.83852 A19 1.90619 0.00030 0.00000 -0.00031 -0.00030 1.90589 A20 1.90039 0.00003 0.00000 -0.00295 -0.00294 1.89745 A21 1.96230 -0.00143 0.00000 -0.00764 -0.00765 1.95465 A22 1.86538 -0.00008 0.00000 0.00378 0.00376 1.86913 A23 1.91130 0.00052 0.00000 0.00323 0.00321 1.91451 A24 1.91572 0.00073 0.00000 0.00443 0.00440 1.92012 A25 1.93844 -0.00057 0.00000 -0.00384 -0.00385 1.93459 A26 1.93987 -0.00068 0.00000 -0.00448 -0.00449 1.93538 A27 1.92735 -0.00007 0.00000 0.00022 0.00022 1.92757 A28 1.88513 0.00052 0.00000 0.00189 0.00188 1.88701 A29 1.88988 0.00040 0.00000 0.00305 0.00305 1.89292 A30 1.88123 0.00048 0.00000 0.00359 0.00359 1.88482 A31 1.93154 -0.00075 0.00000 -0.00513 -0.00515 1.92640 A32 1.94680 -0.00078 0.00000 -0.00466 -0.00467 1.94213 A33 1.91478 -0.00059 0.00000 -0.00310 -0.00311 1.91168 A34 1.89538 0.00071 0.00000 0.00342 0.00340 1.89878 A35 1.88483 0.00066 0.00000 0.00386 0.00385 1.88867 A36 1.88892 0.00084 0.00000 0.00619 0.00619 1.89511 A37 2.01301 -0.00351 0.00000 -0.01382 -0.01382 1.99919 A38 1.92088 -0.00302 0.00000 -0.01187 -0.01187 1.90901 A39 1.75949 -0.00124 0.00000 -0.00754 -0.00754 1.75196 D1 0.93588 0.00020 0.00000 0.00501 0.00501 0.94089 D2 -3.08951 -0.00049 0.00000 -0.01015 -0.01015 -3.09966 D3 -1.15790 0.00005 0.00000 0.00053 0.00054 -1.15736 D4 -1.15765 0.00033 0.00000 0.00704 0.00703 -1.15061 D5 1.10015 -0.00036 0.00000 -0.00813 -0.00813 1.09202 D6 3.03176 0.00018 0.00000 0.00256 0.00256 3.03432 D7 3.05019 0.00030 0.00000 0.00662 0.00661 3.05680 D8 -0.97520 -0.00039 0.00000 -0.00855 -0.00855 -0.98375 D9 0.95641 0.00015 0.00000 0.00214 0.00214 0.95855 D10 -2.93022 -0.00026 0.00000 -0.00115 -0.00112 -2.93135 D11 1.21875 -0.00004 0.00000 0.00071 0.00074 1.21949 D12 -0.86035 0.00011 0.00000 0.00912 0.00912 -0.85123 D13 1.08935 0.00009 0.00000 0.01168 0.01166 1.10102 D14 -1.04486 0.00031 0.00000 0.01353 0.01353 -1.03133 D15 -3.12396 0.00046 0.00000 0.02195 0.02191 -3.10205 D16 -0.82381 -0.00026 0.00000 0.00285 0.00285 -0.82095 D17 -2.95802 -0.00004 0.00000 0.00471 0.00472 -2.95330 D18 1.24606 0.00011 0.00000 0.01312 0.01310 1.25916 D19 -0.97385 0.00035 0.00000 0.00996 0.00996 -0.96389 D20 -3.08612 0.00049 0.00000 0.01230 0.01230 -3.07382 D21 1.10426 0.00033 0.00000 0.00959 0.00959 1.11385 D22 1.29997 -0.00040 0.00000 -0.00586 -0.00585 1.29412 D23 -0.81229 -0.00027 0.00000 -0.00351 -0.00352 -0.81581 D24 -2.90510 -0.00043 0.00000 -0.00623 -0.00622 -2.91133 D25 -2.99381 0.00000 0.00000 0.00164 0.00163 -2.99218 D26 1.17711 0.00014 0.00000 0.00398 0.00397 1.18108 D27 -0.91570 -0.00002 0.00000 0.00127 0.00126 -0.91444 D28 0.77614 -0.00039 0.00000 -0.01872 -0.01872 0.75742 D29 -1.38578 -0.00003 0.00000 -0.01550 -0.01549 -1.40127 D30 2.84762 0.00011 0.00000 -0.01463 -0.01464 2.83298 D31 0.86279 0.00014 0.00000 0.00456 0.00455 0.86734 D32 -1.16828 0.00005 0.00000 0.00187 0.00187 -1.16641 D33 2.98807 0.00005 0.00000 0.00336 0.00335 2.99142 D34 -1.25795 0.00044 0.00000 0.00819 0.00819 -1.24976 D35 2.99417 0.00036 0.00000 0.00549 0.00551 2.99967 D36 0.86734 0.00036 0.00000 0.00698 0.00699 0.87433 D37 3.00830 -0.00039 0.00000 -0.00556 -0.00557 3.00273 D38 0.97723 -0.00047 0.00000 -0.00826 -0.00825 0.96898 D39 -1.14960 -0.00047 0.00000 -0.00676 -0.00677 -1.15637 D40 -1.64486 -0.00071 0.00000 -0.00079 -0.00080 -1.64566 D41 0.43178 -0.00007 0.00000 0.00531 0.00530 0.43708 D42 2.47325 0.00111 0.00000 0.01593 0.01595 2.48921 D43 1.01891 -0.00016 0.00000 -0.00242 -0.00242 1.01649 D44 -1.08036 0.00003 0.00000 0.00077 0.00077 -1.07960 D45 3.11582 -0.00007 0.00000 -0.00097 -0.00097 3.11485 D46 3.14129 -0.00038 0.00000 -0.00567 -0.00567 3.13562 D47 1.04201 -0.00019 0.00000 -0.00247 -0.00248 1.03953 D48 -1.04499 -0.00029 0.00000 -0.00421 -0.00422 -1.04921 D49 -1.09918 0.00026 0.00000 0.00336 0.00338 -1.09580 D50 3.08472 0.00045 0.00000 0.00656 0.00657 3.09129 D51 0.99773 0.00034 0.00000 0.00482 0.00483 1.00256 D52 1.63369 -0.00097 0.00000 -0.09325 -0.09325 1.54043 Item Value Threshold Converged? Maximum Force 0.021554 0.000450 NO RMS Force 0.003735 0.000300 NO Maximum Displacement 0.181283 0.001800 NO RMS Displacement 0.034344 0.001200 NO Predicted change in Energy=-2.112207D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.108205 0.081556 1.957112 2 6 0 -1.121330 -0.875835 1.444792 3 1 0 -0.408200 -1.542032 1.929086 4 1 0 -2.114358 -1.315749 1.526364 5 6 0 -0.742040 -0.716290 -0.009274 6 6 0 0.600011 0.008413 -0.218535 7 1 0 0.690208 0.269629 -1.274956 8 6 0 1.800960 -0.824995 0.216600 9 1 0 1.726259 -1.818786 -0.224418 10 1 0 1.765438 -0.951415 1.300620 11 6 0 3.118649 -0.181326 -0.189799 12 1 0 3.210090 0.815652 0.236119 13 1 0 3.190862 -0.094618 -1.274829 14 1 0 3.958608 -0.782669 0.156395 15 6 0 -0.803777 -2.023092 -0.778710 16 1 0 -0.186332 -2.776779 -0.295176 17 1 0 -0.461003 -1.894180 -1.805309 18 1 0 -1.830272 -2.385661 -0.798603 19 8 0 -1.801775 0.074046 -0.705741 20 8 0 -2.227849 1.106937 -0.043095 21 8 0 0.678070 1.207074 0.543050 22 8 0 0.266391 2.308564 -0.264472 23 1 0 -0.686622 2.300702 -0.097300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.085928 0.000000 3 H 1.768284 1.089456 0.000000 4 H 1.774922 1.089166 1.767587 0.000000 5 C 2.153441 1.511166 2.133199 2.144946 0.000000 6 C 2.767091 2.551777 2.834192 3.487962 1.539508 7 H 3.703502 3.462771 3.841159 4.269239 2.150656 8 C 3.509196 3.170303 2.885678 4.157648 2.555325 9 H 4.050255 3.432810 3.044682 4.250721 2.711879 10 H 3.123433 2.891354 2.338482 3.903398 2.838758 11 C 4.748118 4.596918 4.333573 5.622855 3.901755 12 H 4.706207 4.804500 4.638624 5.878550 4.245750 13 H 5.381306 5.157677 5.031235 6.122352 4.178016 14 H 5.446289 5.241605 4.773686 6.248352 4.704035 15 C 3.465103 2.522102 2.778499 2.744325 1.517753 16 H 3.754028 2.741404 2.553657 3.028184 2.153176 17 H 4.298629 3.469325 3.751333 3.764068 2.166137 18 H 3.768621 2.795531 3.189715 2.575051 2.143383 19 O 2.751706 2.447462 3.390586 2.647929 1.494234 20 O 2.511143 2.714696 3.770631 2.888856 2.352218 21 O 2.541090 2.896461 3.264760 3.889626 2.453792 22 O 3.432858 3.871401 4.482617 4.691556 3.198718 23 H 3.053351 3.557725 4.353202 4.213482 3.018784 6 7 8 9 10 6 C 0.000000 7 H 1.091969 0.000000 8 C 1.525186 2.157942 0.000000 9 H 2.146422 2.557052 1.089815 0.000000 10 H 2.141803 3.046418 1.091944 1.754882 0.000000 11 C 2.525938 2.697824 1.521767 2.149703 2.155358 12 H 2.769631 2.988528 2.162811 3.058450 2.518473 13 H 2.799800 2.527043 2.165557 2.494229 3.065758 14 H 3.470815 3.720019 2.158903 2.490369 2.479460 15 C 2.532080 2.781154 3.034919 2.598089 3.474618 16 H 2.895083 3.317966 2.832085 2.140272 3.112543 17 H 2.695082 2.507714 3.216792 2.699817 3.936068 18 H 3.460397 3.691923 4.080706 3.646910 4.403740 19 O 2.451582 2.563637 3.826054 4.032557 4.219249 20 O 3.038803 3.276220 4.475612 4.922165 4.689213 21 O 1.422283 2.045506 2.344516 3.292953 2.532855 22 O 2.324673 2.314725 3.522148 4.378109 3.914603 23 H 2.631484 2.721725 4.007067 4.775808 4.306163 11 12 13 14 15 11 C 0.000000 12 H 1.087995 0.000000 13 H 1.090882 1.764065 0.000000 14 H 1.089493 1.766711 1.763874 0.000000 15 C 4.373139 5.019908 4.463438 5.009330 0.000000 16 H 4.203615 4.972275 4.422573 4.621788 1.087698 17 H 4.284582 4.998754 4.105599 4.961522 1.089962 18 H 5.451747 6.060058 5.539625 6.082165 1.088827 19 O 4.953986 5.153239 5.027795 5.887211 2.323642 20 O 5.501471 5.452888 5.685361 6.471681 3.516559 21 O 2.901922 2.580415 3.363511 3.856230 3.791686 22 O 3.786886 3.338374 3.917733 4.833768 4.491430 23 H 4.544129 4.183408 4.707336 5.581192 4.378726 16 17 18 19 20 16 H 0.000000 17 H 1.770572 0.000000 18 H 1.763221 1.769154 0.000000 19 O 3.302336 2.623096 2.461624 0.000000 20 O 4.394836 3.903056 3.595427 1.299039 0.000000 21 O 4.161838 4.053400 4.582526 2.998810 2.966135 22 O 5.105547 4.535012 5.168852 3.076540 2.777436 23 H 5.105905 4.534891 4.874603 2.563545 1.950230 21 22 23 21 O 0.000000 22 O 1.426482 0.000000 23 H 1.862379 0.967596 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 -1.111460 0.090240 1.951760 2 6 0 -1.116750 -0.871181 1.446902 3 1 0 -0.398359 -1.527810 1.936461 4 1 0 -2.106209 -1.318455 1.531757 5 6 0 -0.738470 -0.719893 -0.008309 6 6 0 0.597726 0.013977 -0.223018 7 1 0 0.686021 0.267688 -1.281428 8 6 0 1.805280 -0.806294 0.218752 9 1 0 1.738696 -1.804056 -0.214533 10 1 0 1.770563 -0.924560 1.303717 11 6 0 3.117808 -0.155182 -0.192463 12 1 0 3.201109 0.845785 0.225699 13 1 0 3.189535 -0.076336 -1.278124 14 1 0 3.962528 -0.747010 0.158514 15 6 0 -0.789498 -2.033096 -0.767564 16 1 0 -0.166083 -2.777988 -0.278097 17 1 0 -0.447571 -1.909410 -1.795088 18 1 0 -1.813027 -2.404089 -0.784776 19 8 0 -1.804414 0.056416 -0.711049 20 8 0 -2.238949 1.090954 -0.056517 21 8 0 0.665949 1.219117 0.529229 22 8 0 0.245549 2.310931 -0.286894 23 1 0 -0.707402 2.296672 -0.119797 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6871045 1.1260934 0.8218852 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 620.0010710103 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 619.9848628664 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.59D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p04.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.002162 -0.000244 -0.003968 Ang= 0.52 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) = -537.181706305 A.U. after 17 cycles NFock= 17 Conv=0.43D-08 -V/T= 2.0058 = 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 -0.000032131 -0.000391835 0.000228777 2 6 -0.000009981 -0.000230541 0.001097552 3 1 -0.000412389 0.000068925 0.000013577 4 1 0.000018528 -0.000043676 0.000270114 5 6 -0.002846718 0.000117017 -0.002934299 6 6 0.001414783 0.000585973 0.003769092 7 1 0.000314871 0.000095290 -0.000139756 8 6 0.000513253 -0.000971405 -0.000945714 9 1 0.000627293 0.000323092 0.000324137 10 1 0.000075307 -0.000026078 -0.000085125 11 6 0.000502165 -0.000455693 0.000294202 12 1 0.000146329 0.000033025 -0.000055079 13 1 0.000065437 0.000036472 0.000004096 14 1 0.000244279 0.000314996 -0.000145116 15 6 0.000073382 -0.001272400 0.000077106 16 1 -0.000546915 -0.000105718 -0.000330852 17 1 0.000037321 -0.000215085 -0.000087988 18 1 0.000058809 -0.000178769 -0.000146768 19 8 0.000000795 0.002712431 0.004527578 20 8 0.000426943 -0.002662105 -0.003427521 21 8 -0.000004562 0.002112250 -0.005682863 22 8 -0.000618423 -0.002764352 0.003955065 23 1 -0.000048376 0.002918186 -0.000580215 ------------------------------------------------------------------- Cartesian Forces: Max 0.005682863 RMS 0.001508000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007543987 RMS 0.001186226 Search for a local minimum. Step number 2 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.85D-03 DEPred=-2.11D-03 R= 8.76D-01 TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 5.0454D-01 4.5773D-01 Trust test= 8.76D-01 RLast= 1.53D-01 DXMaxT set to 4.58D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00231 0.00247 0.00324 0.00367 Eigenvalues --- 0.00454 0.00699 0.01222 0.03546 0.03674 Eigenvalues --- 0.04117 0.04790 0.04826 0.05521 0.05538 Eigenvalues --- 0.05568 0.05641 0.05731 0.05858 0.05940 Eigenvalues --- 0.07230 0.07470 0.08185 0.12082 0.15699 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16190 0.16308 Eigenvalues --- 0.16636 0.16881 0.19777 0.21912 0.23641 Eigenvalues --- 0.25041 0.27493 0.28776 0.29229 0.29731 Eigenvalues --- 0.30417 0.32517 0.33965 0.34024 0.34078 Eigenvalues --- 0.34131 0.34141 0.34204 0.34245 0.34261 Eigenvalues --- 0.34353 0.34414 0.34650 0.35662 0.37820 Eigenvalues --- 0.41099 0.51334 0.59082 RFO step: Lambda=-1.12917034D-03 EMin= 2.29273894D-03 Quartic linear search produced a step of -0.10683. Iteration 1 RMS(Cart)= 0.05490067 RMS(Int)= 0.00647199 Iteration 2 RMS(Cart)= 0.00970473 RMS(Int)= 0.00028024 Iteration 3 RMS(Cart)= 0.00030316 RMS(Int)= 0.00000582 Iteration 4 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000581 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05211 -0.00024 0.00105 -0.00468 -0.00363 2.04848 R2 2.05877 -0.00031 0.00109 -0.00503 -0.00394 2.05483 R3 2.05823 0.00002 0.00117 -0.00449 -0.00332 2.05491 R4 2.85569 0.00172 0.00251 -0.00462 -0.00211 2.85358 R5 2.90925 0.00376 0.00320 -0.00008 0.00312 2.91237 R6 2.86814 0.00179 0.00250 -0.00426 -0.00176 2.86638 R7 2.82369 -0.00079 0.00331 -0.01506 -0.01176 2.81194 R8 2.06352 0.00018 0.00091 -0.00303 -0.00212 2.06140 R9 2.88218 0.00195 0.00283 -0.00489 -0.00206 2.88013 R10 2.68773 0.00064 0.00265 -0.00885 -0.00619 2.68154 R11 2.05945 -0.00047 0.00117 -0.00577 -0.00460 2.05485 R12 2.06348 -0.00008 0.00113 -0.00461 -0.00347 2.06000 R13 2.87572 0.00077 0.00235 -0.00676 -0.00441 2.87132 R14 2.05601 0.00002 0.00117 -0.00448 -0.00331 2.05271 R15 2.06147 0.00000 0.00127 -0.00491 -0.00364 2.05783 R16 2.05884 -0.00003 0.00133 -0.00523 -0.00390 2.05495 R17 2.05545 -0.00039 0.00112 -0.00535 -0.00423 2.05123 R18 2.05973 0.00007 0.00118 -0.00439 -0.00321 2.05652 R19 2.05758 0.00001 0.00120 -0.00461 -0.00342 2.05417 R20 2.45483 -0.00400 0.00365 -0.01981 -0.01616 2.43867 R21 2.69566 -0.00160 0.00483 -0.02245 -0.01762 2.67804 R22 1.82849 -0.00008 0.00229 -0.00898 -0.00669 1.82180 A1 1.89809 -0.00028 -0.00041 0.00033 -0.00008 1.89802 A2 1.90898 -0.00031 -0.00051 0.00080 0.00029 1.90927 A3 1.93675 0.00048 0.00045 0.00131 0.00176 1.93851 A4 1.89286 -0.00031 -0.00050 -0.00060 -0.00111 1.89175 A5 1.90498 0.00016 0.00068 -0.00206 -0.00138 1.90360 A6 1.92148 0.00024 0.00026 0.00018 0.00043 1.92192 A7 1.98154 0.00004 0.00077 -0.00181 -0.00104 1.98049 A8 1.96783 -0.00061 0.00011 -0.00471 -0.00458 1.96325 A9 1.90321 0.00039 -0.00043 0.00425 0.00382 1.90703 A10 1.95181 0.00057 0.00059 0.00044 0.00103 1.95283 A11 1.88169 -0.00019 -0.00053 0.00230 0.00176 1.88345 A12 1.76223 -0.00022 -0.00079 0.00038 -0.00041 1.76182 A13 1.89243 -0.00046 -0.00019 -0.00364 -0.00383 1.88860 A14 1.97188 0.00087 0.00144 0.00110 0.00251 1.97439 A15 1.95172 0.00091 0.00032 0.00881 0.00912 1.96084 A16 1.91951 -0.00044 -0.00049 -0.00625 -0.00674 1.91277 A17 1.88799 -0.00019 -0.00094 -0.00164 -0.00257 1.88541 A18 1.83852 -0.00075 -0.00026 0.00148 0.00118 1.83969 A19 1.90589 0.00035 0.00003 0.00456 0.00459 1.91049 A20 1.89745 -0.00018 0.00031 -0.00221 -0.00190 1.89555 A21 1.95465 0.00042 0.00082 -0.00113 -0.00032 1.95433 A22 1.86913 0.00002 -0.00040 0.00055 0.00015 1.86929 A23 1.91451 -0.00047 -0.00034 -0.00133 -0.00167 1.91284 A24 1.92012 -0.00015 -0.00047 -0.00033 -0.00080 1.91932 A25 1.93459 0.00010 0.00041 -0.00120 -0.00079 1.93380 A26 1.93538 -0.00003 0.00048 -0.00220 -0.00172 1.93367 A27 1.92757 0.00057 -0.00002 0.00357 0.00355 1.93112 A28 1.88701 -0.00011 -0.00020 -0.00042 -0.00062 1.88639 A29 1.89292 -0.00032 -0.00033 -0.00020 -0.00053 1.89240 A30 1.88482 -0.00024 -0.00038 0.00044 0.00006 1.88488 A31 1.92640 0.00055 0.00055 0.00109 0.00164 1.92804 A32 1.94213 0.00018 0.00050 -0.00070 -0.00020 1.94193 A33 1.91168 0.00016 0.00033 -0.00081 -0.00048 1.91120 A34 1.89878 -0.00029 -0.00036 0.00057 0.00021 1.89899 A35 1.88867 -0.00041 -0.00041 -0.00117 -0.00158 1.88709 A36 1.89511 -0.00022 -0.00066 0.00102 0.00036 1.89547 A37 1.99919 0.00418 0.00148 0.00921 0.01069 2.00988 A38 1.90901 0.00754 0.00127 0.02203 0.02330 1.93231 A39 1.75196 0.00485 0.00081 0.02387 0.02467 1.77663 D1 0.94089 -0.00013 -0.00054 -0.00475 -0.00529 0.93561 D2 -3.09966 0.00017 0.00108 -0.00991 -0.00883 -3.10849 D3 -1.15736 -0.00020 -0.00006 -0.00949 -0.00955 -1.16691 D4 -1.15061 -0.00019 -0.00075 -0.00465 -0.00540 -1.15601 D5 1.09202 0.00011 0.00087 -0.00981 -0.00894 1.08308 D6 3.03432 -0.00025 -0.00027 -0.00939 -0.00966 3.02466 D7 3.05680 -0.00005 -0.00071 -0.00276 -0.00347 3.05334 D8 -0.98375 0.00025 0.00091 -0.00792 -0.00701 -0.99076 D9 0.95855 -0.00011 -0.00023 -0.00750 -0.00773 0.95082 D10 -2.93135 -0.00022 0.00012 0.03010 0.03022 -2.90113 D11 1.21949 0.00009 -0.00008 0.03990 0.03983 1.25932 D12 -0.85123 -0.00019 -0.00097 0.03106 0.03007 -0.82116 D13 1.10102 0.00008 -0.00125 0.03784 0.03660 1.13762 D14 -1.03133 0.00039 -0.00145 0.04764 0.04621 -0.98512 D15 -3.10205 0.00011 -0.00234 0.03880 0.03645 -3.06560 D16 -0.82095 0.00016 -0.00030 0.03593 0.03562 -0.78533 D17 -2.95330 0.00048 -0.00050 0.04573 0.04523 -2.90807 D18 1.25916 0.00019 -0.00140 0.03689 0.03547 1.29464 D19 -0.96389 0.00016 -0.00106 0.01986 0.01879 -0.94510 D20 -3.07382 0.00003 -0.00131 0.01887 0.01756 -3.05626 D21 1.11385 0.00008 -0.00102 0.01858 0.01755 1.13140 D22 1.29412 0.00019 0.00063 0.01368 0.01430 1.30842 D23 -0.81581 0.00006 0.00038 0.01269 0.01307 -0.80274 D24 -2.91133 0.00012 0.00066 0.01240 0.01306 -2.89827 D25 -2.99218 0.00008 -0.00017 0.01669 0.01651 -2.97567 D26 1.18108 -0.00004 -0.00042 0.01570 0.01528 1.19635 D27 -0.91444 0.00001 -0.00013 0.01541 0.01527 -0.89917 D28 0.75742 0.00047 0.00200 0.04138 0.04338 0.80080 D29 -1.40127 0.00030 0.00166 0.03953 0.04118 -1.36009 D30 2.83298 -0.00017 0.00156 0.03797 0.03954 2.87252 D31 0.86734 -0.00038 -0.00049 0.00423 0.00375 0.87109 D32 -1.16641 -0.00050 -0.00020 0.00229 0.00209 -1.16432 D33 2.99142 -0.00046 -0.00036 0.00495 0.00460 2.99602 D34 -1.24976 -0.00007 -0.00088 0.01263 0.01176 -1.23800 D35 2.99967 -0.00019 -0.00059 0.01069 0.01010 3.00977 D36 0.87433 -0.00015 -0.00075 0.01335 0.01260 0.88693 D37 3.00273 0.00077 0.00059 0.01679 0.01738 3.02011 D38 0.96898 0.00065 0.00088 0.01485 0.01573 0.98470 D39 -1.15637 0.00069 0.00072 0.01751 0.01823 -1.13814 D40 -1.64566 0.00055 0.00009 0.01460 0.01469 -1.63096 D41 0.43708 0.00041 -0.00057 0.01435 0.01379 0.45087 D42 2.48921 -0.00057 -0.00170 0.00709 0.00537 2.49458 D43 1.01649 -0.00020 0.00026 -0.00522 -0.00496 1.01153 D44 -1.07960 -0.00011 -0.00008 -0.00244 -0.00252 -1.08212 D45 3.11485 -0.00016 0.00010 -0.00390 -0.00380 3.11105 D46 3.13562 0.00019 0.00061 -0.00111 -0.00051 3.13511 D47 1.03953 0.00028 0.00027 0.00167 0.00193 1.04146 D48 -1.04921 0.00024 0.00045 0.00020 0.00065 -1.04855 D49 -1.09580 -0.00015 -0.00036 -0.00143 -0.00179 -1.09759 D50 3.09129 -0.00006 -0.00070 0.00135 0.00065 3.09194 D51 1.00256 -0.00010 -0.00052 -0.00011 -0.00063 1.00193 D52 1.54043 0.00242 0.00996 0.24017 0.25013 1.79056 Item Value Threshold Converged? Maximum Force 0.007544 0.000450 NO RMS Force 0.001186 0.000300 NO Maximum Displacement 0.405968 0.001800 NO RMS Displacement 0.061924 0.001200 NO Predicted change in Energy=-6.631355D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.137955 0.104791 1.927765 2 6 0 -1.143075 -0.860293 1.434144 3 1 0 -0.435418 -1.514312 1.937986 4 1 0 -2.133972 -1.301107 1.513328 5 6 0 -0.747142 -0.729780 -0.017220 6 6 0 0.594222 0.000294 -0.224361 7 1 0 0.678820 0.265147 -1.279180 8 6 0 1.800131 -0.833814 0.191478 9 1 0 1.732526 -1.819733 -0.262165 10 1 0 1.769315 -0.975273 1.271927 11 6 0 3.110738 -0.177447 -0.208744 12 1 0 3.195678 0.812925 0.229293 13 1 0 3.177234 -0.075246 -1.290853 14 1 0 3.956135 -0.774515 0.124900 15 6 0 -0.788106 -2.056517 -0.751276 16 1 0 -0.186728 -2.796221 -0.232228 17 1 0 -0.418164 -1.955666 -1.769751 18 1 0 -1.812176 -2.419140 -0.788639 19 8 0 -1.798785 0.029265 -0.746656 20 8 0 -2.215321 1.097227 -0.153938 21 8 0 0.681535 1.194773 0.536675 22 8 0 0.260047 2.309563 -0.230092 23 1 0 -0.625755 2.464226 0.117529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.084008 0.000000 3 H 1.764981 1.087371 0.000000 4 H 1.772104 1.087411 1.763767 0.000000 5 C 2.152257 1.510051 2.129669 2.142962 0.000000 6 C 2.764599 2.551363 2.833714 3.486581 1.541160 7 H 3.689293 3.456594 3.841635 4.261813 2.148439 8 C 3.539495 3.194899 2.917370 4.176460 2.557925 9 H 4.091362 3.473769 3.103857 4.286158 2.719696 10 H 3.169997 2.919169 2.365385 3.924295 2.838085 11 C 4.764003 4.610887 4.355557 5.633393 3.901922 12 H 4.708146 4.803759 4.639022 5.875631 4.241054 13 H 5.386351 5.167880 5.054460 6.129851 4.177474 14 H 5.474784 5.265304 4.808360 6.268527 4.705637 15 C 3.459900 2.516549 2.765955 2.740517 1.516821 16 H 3.739822 2.727492 2.532778 3.012323 2.151852 17 H 4.293623 3.462699 3.733953 3.761788 2.163882 18 H 3.768772 2.796152 3.185695 2.579264 2.140868 19 O 2.755890 2.444823 3.383593 2.643817 1.488012 20 O 2.545414 2.739270 3.790031 2.922053 2.347807 21 O 2.536481 2.891012 3.248138 3.887203 2.460046 22 O 3.387001 3.845311 4.450421 4.669879 3.208948 23 H 3.017654 3.612965 4.379390 4.289603 3.199151 6 7 8 9 10 6 C 0.000000 7 H 1.090847 0.000000 8 C 1.524097 2.151253 0.000000 9 H 2.147012 2.547811 1.087382 0.000000 10 H 2.138095 3.039074 1.090106 1.751543 0.000000 11 C 2.522833 2.693687 1.519436 2.144627 2.151355 12 H 2.762923 2.984983 2.158872 3.051758 2.513811 13 H 2.795543 2.521523 2.160820 2.487693 3.059433 14 H 3.467675 3.713911 2.157847 2.487315 2.477531 15 C 2.533563 2.796547 3.013762 2.578543 3.435527 16 H 2.903522 3.349217 2.824567 2.153593 3.066666 17 H 2.690527 2.525083 3.166355 2.629974 3.872731 18 H 3.458731 3.694737 4.064806 3.633369 4.376958 19 O 2.449514 2.545142 3.818010 4.015430 4.220795 20 O 3.016912 3.214744 4.469014 4.909772 4.712290 21 O 1.419007 2.039986 2.342133 3.290893 2.536329 22 O 2.333330 2.335720 3.525676 4.384096 3.914600 23 H 2.770595 2.913530 4.094808 4.904891 4.347315 11 12 13 14 15 11 C 0.000000 12 H 1.086245 0.000000 13 H 1.088957 1.760691 0.000000 14 H 1.087431 1.763281 1.760688 0.000000 15 C 4.361907 5.006570 4.465479 4.991898 0.000000 16 H 4.210916 4.967857 4.454283 4.623651 1.085462 17 H 4.248759 4.972034 4.085610 4.911142 1.088264 18 H 5.440270 6.046571 5.535365 6.067352 1.087019 19 O 4.943227 5.148909 5.006780 5.875779 2.317753 20 O 5.476742 5.431998 5.634441 6.455079 3.512813 21 O 2.887848 2.561485 3.343849 3.843263 3.793356 22 O 3.783135 3.326994 3.914398 4.826865 4.520277 23 H 4.587621 4.164449 4.784892 5.610991 4.606332 16 17 18 19 20 16 H 0.000000 17 H 1.767505 0.000000 18 H 1.758938 1.766538 0.000000 19 O 3.293438 2.625412 2.448801 0.000000 20 O 4.390928 3.893684 3.595859 1.290488 0.000000 21 O 4.156095 4.056378 4.586438 3.026109 2.979637 22 O 5.125294 4.585051 5.192948 3.115347 2.757355 23 H 5.290309 4.810443 5.106465 2.837578 2.114025 21 22 23 21 O 0.000000 22 O 1.417159 0.000000 23 H 1.869813 0.964057 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 -1.128171 0.143813 1.941356 2 6 0 -1.137761 -0.827842 1.460869 3 1 0 -0.428254 -1.476214 1.969387 4 1 0 -2.128904 -1.265835 1.551765 5 6 0 -0.750090 -0.717636 0.005596 6 6 0 0.591244 0.007256 -0.219192 7 1 0 0.670121 0.257686 -1.277969 8 6 0 1.798183 -0.823236 0.200872 9 1 0 1.726308 -1.815077 -0.238997 10 1 0 1.773440 -0.950030 1.283296 11 6 0 3.107512 -0.174601 -0.215800 12 1 0 3.196637 0.821452 0.208303 13 1 0 3.167861 -0.087146 -1.299561 14 1 0 3.953857 -0.768564 0.120967 15 6 0 -0.797522 -2.054098 -0.710202 16 1 0 -0.194345 -2.787758 -0.184703 17 1 0 -0.433364 -1.967657 -1.732081 18 1 0 -1.822388 -2.415425 -0.736705 19 8 0 -1.804720 0.033297 -0.727912 20 8 0 -2.216030 1.109888 -0.147278 21 8 0 0.684963 1.211758 0.525103 22 8 0 0.260845 2.316810 -0.254206 23 1 0 -0.622658 2.477685 0.096435 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6765460 1.1309849 0.8207887 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 620.0018514568 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 619.9856555696 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.59D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p04.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.005353 0.000735 0.003820 Ang= 0.76 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.181267543 A.U. after 18 cycles NFock= 18 Conv=0.32D-08 -V/T= 2.0056 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000180349 0.000865828 0.000844215 2 6 -0.000035580 -0.000016983 0.000501970 3 1 0.000647647 -0.000563067 0.000972282 4 1 -0.001106133 -0.000467173 0.000267046 5 6 -0.001634745 0.001159729 -0.002222524 6 6 -0.001251649 0.000805747 -0.000343586 7 1 -0.000128762 0.000223766 -0.001350399 8 6 0.000524305 0.000482969 0.000409415 9 1 -0.000130002 -0.000727749 -0.000431782 10 1 0.000105512 -0.000504809 0.001358083 11 6 0.000404291 0.000024120 0.000208908 12 1 0.000373311 0.001110942 0.000379411 13 1 0.000277957 0.000193751 -0.001320988 14 1 0.001153182 -0.000609158 0.000304218 15 6 0.000265227 -0.000699229 0.000047081 16 1 0.000495130 -0.001034419 0.000394852 17 1 0.000284672 -0.000172084 -0.001221523 18 1 -0.001138917 -0.000394114 -0.000252910 19 8 0.001607004 -0.002448486 -0.001410928 20 8 -0.002423568 0.003342461 0.002597714 21 8 0.001416479 -0.000361693 0.002470170 22 8 0.002312594 0.002023839 -0.001139602 23 1 -0.001837603 -0.002234188 -0.001061123 ------------------------------------------------------------------- Cartesian Forces: Max 0.003342461 RMS 0.001173449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005375636 RMS 0.001144922 Search for a local minimum. Step number 3 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 4.39D-04 DEPred=-6.63D-04 R=-6.62D-01 Trust test=-6.62D-01 RLast= 2.96D-01 DXMaxT set to 2.29D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.65557. Iteration 1 RMS(Cart)= 0.03987103 RMS(Int)= 0.00245938 Iteration 2 RMS(Cart)= 0.00249994 RMS(Int)= 0.00000638 Iteration 3 RMS(Cart)= 0.00001009 RMS(Int)= 0.00000146 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04848 0.00115 0.00238 0.00000 0.00238 2.05086 R2 2.05483 0.00121 0.00258 0.00000 0.00258 2.05742 R3 2.05491 0.00122 0.00217 0.00000 0.00217 2.05708 R4 2.85358 0.00268 0.00138 0.00000 0.00138 2.85496 R5 2.91237 0.00307 -0.00205 0.00000 -0.00205 2.91032 R6 2.86638 0.00251 0.00116 0.00000 0.00116 2.86753 R7 2.81194 0.00045 0.00771 0.00000 0.00771 2.81964 R8 2.06140 0.00135 0.00139 0.00000 0.00139 2.06279 R9 2.88013 0.00241 0.00135 0.00000 0.00135 2.88148 R10 2.68154 -0.00022 0.00406 0.00000 0.00406 2.68559 R11 2.05485 0.00085 0.00302 0.00000 0.00302 2.05787 R12 2.06000 0.00141 0.00228 0.00000 0.00228 2.06228 R13 2.87132 0.00233 0.00289 0.00000 0.00289 2.87421 R14 2.05271 0.00120 0.00217 0.00000 0.00217 2.05487 R15 2.05783 0.00135 0.00238 0.00000 0.00238 2.06021 R16 2.05495 0.00132 0.00256 0.00000 0.00256 2.05750 R17 2.05123 0.00117 0.00277 0.00000 0.00277 2.05400 R18 2.05652 0.00122 0.00210 0.00000 0.00210 2.05862 R19 2.05417 0.00121 0.00224 0.00000 0.00224 2.05641 R20 2.43867 0.00474 0.01059 0.00000 0.01059 2.44926 R21 2.67804 0.00088 0.01155 0.00000 0.01155 2.68959 R22 1.82180 0.00095 0.00438 0.00000 0.00438 1.82619 A1 1.89802 -0.00045 0.00005 0.00000 0.00005 1.89807 A2 1.90927 -0.00032 -0.00019 0.00000 -0.00019 1.90908 A3 1.93851 0.00042 -0.00115 0.00000 -0.00115 1.93736 A4 1.89175 -0.00027 0.00073 0.00000 0.00073 1.89248 A5 1.90360 0.00054 0.00090 0.00000 0.00090 1.90451 A6 1.92192 0.00007 -0.00028 0.00000 -0.00028 1.92163 A7 1.98049 0.00015 0.00068 0.00000 0.00069 1.98118 A8 1.96325 0.00002 0.00301 0.00000 0.00301 1.96626 A9 1.90703 -0.00081 -0.00251 0.00000 -0.00251 1.90453 A10 1.95283 -0.00026 -0.00067 0.00000 -0.00067 1.95216 A11 1.88345 0.00052 -0.00115 0.00000 -0.00115 1.88230 A12 1.76182 0.00040 0.00027 0.00000 0.00027 1.76209 A13 1.88860 -0.00018 0.00251 0.00000 0.00251 1.89111 A14 1.97439 0.00101 -0.00165 0.00000 -0.00164 1.97275 A15 1.96084 -0.00036 -0.00598 0.00000 -0.00597 1.95487 A16 1.91277 -0.00019 0.00442 0.00000 0.00442 1.91719 A17 1.88541 -0.00006 0.00169 0.00000 0.00168 1.88710 A18 1.83969 -0.00027 -0.00077 0.00000 -0.00076 1.83893 A19 1.91049 -0.00042 -0.00301 0.00000 -0.00301 1.90747 A20 1.89555 0.00000 0.00124 0.00000 0.00124 1.89680 A21 1.95433 0.00082 0.00021 0.00000 0.00021 1.95454 A22 1.86929 0.00006 -0.00010 0.00000 -0.00010 1.86919 A23 1.91284 -0.00018 0.00110 0.00000 0.00110 1.91394 A24 1.91932 -0.00033 0.00052 0.00000 0.00052 1.91984 A25 1.93380 0.00035 0.00052 0.00000 0.00052 1.93432 A26 1.93367 0.00018 0.00113 0.00000 0.00113 1.93479 A27 1.93112 0.00016 -0.00233 0.00000 -0.00233 1.92879 A28 1.88639 -0.00025 0.00041 0.00000 0.00041 1.88680 A29 1.89240 -0.00026 0.00035 0.00000 0.00035 1.89274 A30 1.88488 -0.00022 -0.00004 0.00000 -0.00004 1.88484 A31 1.92804 0.00040 -0.00107 0.00000 -0.00107 1.92696 A32 1.94193 0.00035 0.00013 0.00000 0.00013 1.94206 A33 1.91120 -0.00003 0.00032 0.00000 0.00032 1.91151 A34 1.89899 -0.00028 -0.00014 0.00000 -0.00014 1.89885 A35 1.88709 -0.00018 0.00104 0.00000 0.00104 1.88813 A36 1.89547 -0.00028 -0.00024 0.00000 -0.00024 1.89523 A37 2.00988 0.00035 -0.00701 0.00000 -0.00701 2.00287 A38 1.93231 -0.00538 -0.01527 0.00000 -0.01527 1.91703 A39 1.77663 -0.00155 -0.01617 0.00000 -0.01617 1.76045 D1 0.93561 0.00022 0.00347 0.00000 0.00347 0.93907 D2 -3.10849 0.00001 0.00579 0.00000 0.00578 -3.10270 D3 -1.16691 0.00003 0.00626 0.00000 0.00626 -1.16065 D4 -1.15601 0.00017 0.00354 0.00000 0.00354 -1.15247 D5 1.08308 -0.00003 0.00586 0.00000 0.00586 1.08894 D6 3.02466 -0.00001 0.00633 0.00000 0.00633 3.03099 D7 3.05334 0.00013 0.00227 0.00000 0.00227 3.05561 D8 -0.99076 -0.00008 0.00459 0.00000 0.00459 -0.98617 D9 0.95082 -0.00005 0.00507 0.00000 0.00507 0.95589 D10 -2.90113 -0.00006 -0.01981 0.00000 -0.01981 -2.92094 D11 1.25932 -0.00036 -0.02611 0.00000 -0.02611 1.23321 D12 -0.82116 -0.00047 -0.01972 0.00000 -0.01971 -0.84087 D13 1.13762 0.00000 -0.02399 0.00000 -0.02399 1.11362 D14 -0.98512 -0.00029 -0.03029 0.00000 -0.03030 -1.01542 D15 -3.06560 -0.00040 -0.02390 0.00000 -0.02389 -3.08949 D16 -0.78533 -0.00063 -0.02335 0.00000 -0.02335 -0.80868 D17 -2.90807 -0.00092 -0.02965 0.00000 -0.02965 -2.93772 D18 1.29464 -0.00103 -0.02326 0.00000 -0.02325 1.27139 D19 -0.94510 -0.00015 -0.01232 0.00000 -0.01232 -0.95742 D20 -3.05626 -0.00029 -0.01151 0.00000 -0.01151 -3.06777 D21 1.13140 -0.00014 -0.01151 0.00000 -0.01151 1.11989 D22 1.30842 -0.00014 -0.00938 0.00000 -0.00938 1.29904 D23 -0.80274 -0.00029 -0.00857 0.00000 -0.00857 -0.81131 D24 -2.89827 -0.00014 -0.00856 0.00000 -0.00856 -2.90683 D25 -2.97567 0.00056 -0.01082 0.00000 -0.01082 -2.98650 D26 1.19635 0.00042 -0.01002 0.00000 -0.01001 1.18634 D27 -0.89917 0.00057 -0.01001 0.00000 -0.01001 -0.90918 D28 0.80080 -0.00080 -0.02844 0.00000 -0.02844 0.77236 D29 -1.36009 -0.00081 -0.02699 0.00000 -0.02699 -1.38709 D30 2.87252 -0.00091 -0.02592 0.00000 -0.02592 2.84660 D31 0.87109 0.00010 -0.00246 0.00000 -0.00246 0.86863 D32 -1.16432 0.00025 -0.00137 0.00000 -0.00137 -1.16569 D33 2.99602 0.00013 -0.00301 0.00000 -0.00301 2.99301 D34 -1.23800 -0.00022 -0.00771 0.00000 -0.00771 -1.24571 D35 3.00977 -0.00007 -0.00662 0.00000 -0.00662 3.00315 D36 0.88693 -0.00019 -0.00826 0.00000 -0.00826 0.87867 D37 3.02011 0.00008 -0.01140 0.00000 -0.01140 3.00872 D38 0.98470 0.00023 -0.01031 0.00000 -0.01031 0.97439 D39 -1.13814 0.00011 -0.01195 0.00000 -0.01195 -1.15009 D40 -1.63096 -0.00054 -0.00963 0.00000 -0.00963 -1.64060 D41 0.45087 -0.00101 -0.00904 0.00000 -0.00904 0.44183 D42 2.49458 -0.00139 -0.00352 0.00000 -0.00352 2.49106 D43 1.01153 0.00016 0.00325 0.00000 0.00325 1.01478 D44 -1.08212 0.00012 0.00165 0.00000 0.00165 -1.08047 D45 3.11105 0.00017 0.00249 0.00000 0.00249 3.11354 D46 3.13511 0.00006 0.00033 0.00000 0.00033 3.13545 D47 1.04146 0.00002 -0.00127 0.00000 -0.00127 1.04019 D48 -1.04855 0.00007 -0.00043 0.00000 -0.00043 -1.04898 D49 -1.09759 -0.00016 0.00117 0.00000 0.00117 -1.09642 D50 3.09194 -0.00020 -0.00042 0.00000 -0.00042 3.09151 D51 1.00193 -0.00015 0.00041 0.00000 0.00041 1.00234 D52 1.79056 -0.00500 -0.16398 0.00000 -0.16398 1.62658 Item Value Threshold Converged? Maximum Force 0.005376 0.000450 NO RMS Force 0.001145 0.000300 NO Maximum Displacement 0.262645 0.001800 NO RMS Displacement 0.040534 0.001200 NO Predicted change in Energy=-1.259295D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.118157 0.089948 1.946909 2 6 0 -1.128626 -0.870175 1.441083 3 1 0 -0.417471 -1.532282 1.932227 4 1 0 -2.120991 -1.310242 1.521823 5 6 0 -0.743530 -0.720817 -0.012139 6 6 0 0.598411 0.005512 -0.220651 7 1 0 0.686778 0.267895 -1.276538 8 6 0 1.800933 -0.828320 0.207968 9 1 0 1.728565 -1.819449 -0.237338 10 1 0 1.766950 -0.959843 1.290791 11 6 0 3.116302 -0.180483 -0.196310 12 1 0 3.205619 0.814263 0.233719 13 1 0 3.186622 -0.088520 -1.280365 14 1 0 3.958043 -0.780477 0.145639 15 6 0 -0.798229 -2.034662 -0.769385 16 1 0 -0.186362 -2.783702 -0.273432 17 1 0 -0.446027 -1.915611 -1.793359 18 1 0 -1.824007 -2.397010 -0.795288 19 8 0 -1.800415 0.058921 -0.720193 20 8 0 -2.223136 1.104510 -0.081516 21 8 0 0.679814 1.202775 0.540675 22 8 0 0.264832 2.308969 -0.252941 23 1 0 -0.672132 2.357949 -0.021457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.085267 0.000000 3 H 1.767147 1.088738 0.000000 4 H 1.773952 1.088562 1.766272 0.000000 5 C 2.153034 1.510782 2.131983 2.144263 0.000000 6 C 2.766234 2.551636 2.834027 3.487488 1.540077 7 H 3.698657 3.460688 3.841377 4.266721 2.149892 8 C 3.519690 3.178779 2.896540 4.164127 2.556227 9 H 4.064549 3.446992 3.065118 4.262983 2.714583 10 H 3.139489 2.900860 2.347513 3.910529 2.838533 11 C 4.753648 4.601755 4.341150 5.626507 3.901818 12 H 4.706877 4.804242 4.638748 5.877543 4.244136 13 H 5.383147 5.161262 5.039313 6.124999 4.177833 14 H 5.456191 5.249802 4.785627 6.255333 4.704598 15 C 3.463317 2.520190 2.774179 2.743012 1.517432 16 H 3.749136 2.736606 2.546448 3.022717 2.152721 17 H 4.296932 3.467058 3.745364 3.763298 2.165360 18 H 3.768664 2.795735 3.188328 2.576483 2.142517 19 O 2.753157 2.446556 3.388185 2.646510 1.492091 20 O 2.522860 2.723167 3.777335 2.900372 2.350716 21 O 2.539405 2.894532 3.258986 3.888755 2.455956 22 O 3.417024 3.862434 4.471656 4.684082 3.202246 23 H 3.035989 3.573261 4.360691 4.235154 3.079608 6 7 8 9 10 6 C 0.000000 7 H 1.091582 0.000000 8 C 1.524811 2.155640 0.000000 9 H 2.146628 2.553872 1.088977 0.000000 10 H 2.140526 3.043894 1.091311 1.753732 0.000000 11 C 2.524869 2.696391 1.520964 2.147954 2.153979 12 H 2.767320 2.987298 2.161454 3.056145 2.516868 13 H 2.798333 2.525126 2.163926 2.491977 3.063579 14 H 3.469736 3.717908 2.158541 2.489319 2.478797 15 C 2.532592 2.786435 3.027560 2.591154 3.461171 16 H 2.897994 3.328789 2.829241 2.144301 3.096559 17 H 2.693507 2.513574 3.199428 2.675686 3.914428 18 H 3.459832 3.692880 4.075230 3.642204 4.394559 19 O 2.450870 2.557209 3.823399 4.026800 4.219956 20 O 3.031218 3.255089 4.473563 4.918308 4.697400 21 O 1.421155 2.043603 2.343704 3.292267 2.534060 22 O 2.327709 2.322019 3.523439 4.380250 3.914665 23 H 2.681029 2.791091 4.039925 4.822925 4.321904 11 12 13 14 15 11 C 0.000000 12 H 1.087392 0.000000 13 H 1.090219 1.762903 0.000000 14 H 1.088783 1.765529 1.762777 0.000000 15 C 4.369205 5.015315 4.464035 5.003236 0.000000 16 H 4.205982 4.970723 4.433389 4.622188 1.086928 17 H 4.272169 4.989567 4.098483 4.944095 1.089377 18 H 5.447791 6.055433 5.538125 6.077058 1.088204 19 O 4.950341 5.151782 5.020564 5.883374 2.321612 20 O 5.493086 5.445640 5.667984 6.466200 3.515383 21 O 2.897072 2.573879 3.356742 3.851769 3.792343 22 O 3.785692 3.334548 3.916683 4.831495 4.501548 23 H 4.563600 4.181510 4.739202 5.596083 4.457614 16 17 18 19 20 16 H 0.000000 17 H 1.769516 0.000000 18 H 1.761746 1.768253 0.000000 19 O 3.299283 2.623895 2.457192 0.000000 20 O 4.393572 3.899956 3.595750 1.296094 0.000000 21 O 4.159932 4.054574 4.583926 3.008276 2.970504 22 O 5.112660 4.552503 5.177222 3.089706 2.769493 23 H 5.170690 4.631855 4.953309 2.654579 1.995077 21 22 23 21 O 0.000000 22 O 1.423271 0.000000 23 H 1.864986 0.966377 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 -1.117263 0.108166 1.948265 2 6 0 -1.123558 -0.856863 1.451793 3 1 0 -0.407938 -1.510372 1.947942 4 1 0 -2.113399 -1.301409 1.538734 5 6 0 -0.742031 -0.719564 -0.003559 6 6 0 0.595607 0.011850 -0.221723 7 1 0 0.680560 0.264441 -1.280275 8 6 0 1.803384 -0.811361 0.212609 9 1 0 1.735472 -1.807137 -0.222926 10 1 0 1.772165 -0.932549 1.296720 11 6 0 3.114498 -0.160476 -0.200500 12 1 0 3.199310 0.838859 0.219690 13 1 0 3.182263 -0.078664 -1.285531 14 1 0 3.960085 -0.752627 0.145604 15 6 0 -0.791142 -2.040969 -0.747923 16 1 0 -0.174333 -2.781889 -0.245929 17 1 0 -0.441530 -1.929986 -1.773690 18 1 0 -1.815014 -2.409015 -0.768308 19 8 0 -1.804417 0.047620 -0.717073 20 8 0 -2.231510 1.097090 -0.087737 21 8 0 0.672051 1.216862 0.527799 22 8 0 0.249649 2.313074 -0.275691 23 1 0 -0.687121 2.359303 -0.042862 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6835887 1.1278627 0.8214561 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 620.0064090730 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 619.9902002279 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.59D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Lowest energy guess from the checkpoint file: "23-mhp-avtz-16ooh-p04.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001831 0.000255 0.001068 Ang= 0.24 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.003522 -0.000477 -0.002754 Ang= -0.52 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) = -537.181911131 A.U. after 14 cycles NFock= 14 Conv=0.65D-08 -V/T= 2.0057 = 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 -0.000076823 0.000038561 0.000451030 2 6 -0.000045290 -0.000152953 0.000888914 3 1 -0.000041504 -0.000148042 0.000332389 4 1 -0.000369485 -0.000191332 0.000272824 5 6 -0.002314272 0.000520518 -0.002743501 6 6 0.000522237 0.000619898 0.002335665 7 1 0.000149582 0.000153422 -0.000538361 8 6 0.000502207 -0.000481979 -0.000481229 9 1 0.000373467 -0.000036160 0.000068161 10 1 0.000084902 -0.000189438 0.000417818 11 6 0.000467537 -0.000290139 0.000264906 12 1 0.000225870 0.000404361 0.000091432 13 1 0.000139023 0.000085833 -0.000451178 14 1 0.000554238 -0.000002376 0.000013004 15 6 0.000123538 -0.001069213 0.000064614 16 1 -0.000191721 -0.000423616 -0.000089692 17 1 0.000120482 -0.000192919 -0.000476005 18 1 -0.000354783 -0.000255283 -0.000179781 19 8 0.000450315 0.001206978 0.002617238 20 8 -0.000494802 -0.000738297 -0.001407305 21 8 0.000394920 0.001356986 -0.003107834 22 8 0.000433100 -0.001032221 0.002603986 23 1 -0.000652736 0.000817412 -0.000947095 ------------------------------------------------------------------- Cartesian Forces: Max 0.003107834 RMS 0.000917400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003409248 RMS 0.000723500 Search for a local minimum. Step number 4 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00245 0.00251 0.00324 0.00363 Eigenvalues --- 0.00453 0.01199 0.02252 0.03556 0.03669 Eigenvalues --- 0.04148 0.04715 0.04809 0.05522 0.05534 Eigenvalues --- 0.05562 0.05637 0.05731 0.05859 0.05958 Eigenvalues --- 0.07225 0.07495 0.08173 0.12079 0.15476 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16040 0.16088 0.16234 Eigenvalues --- 0.16782 0.16901 0.19740 0.21918 0.23285 Eigenvalues --- 0.25932 0.27467 0.28713 0.29215 0.29658 Eigenvalues --- 0.30419 0.32054 0.33968 0.34022 0.34084 Eigenvalues --- 0.34131 0.34140 0.34201 0.34246 0.34261 Eigenvalues --- 0.34350 0.34413 0.34640 0.35366 0.37705 Eigenvalues --- 0.40998 0.51529 0.59027 RFO step: Lambda=-3.84957238D-04 EMin= 2.30895051D-03 Quartic linear search produced a step of 0.01361. Iteration 1 RMS(Cart)= 0.02703407 RMS(Int)= 0.00025320 Iteration 2 RMS(Cart)= 0.00030015 RMS(Int)= 0.00001186 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05086 0.00024 -0.00002 -0.00066 -0.00068 2.05018 R2 2.05742 0.00021 -0.00002 -0.00085 -0.00086 2.05655 R3 2.05708 0.00043 -0.00002 -0.00006 -0.00007 2.05701 R4 2.85496 0.00205 -0.00001 0.00533 0.00532 2.86028 R5 2.91032 0.00341 0.00001 0.01220 0.01222 2.92254 R6 2.86753 0.00203 -0.00001 0.00550 0.00549 2.87302 R7 2.81964 -0.00030 -0.00006 -0.00533 -0.00539 2.81425 R8 2.06279 0.00057 -0.00001 0.00076 0.00076 2.06355 R9 2.88148 0.00211 -0.00001 0.00578 0.00577 2.88725 R10 2.68559 0.00020 -0.00003 -0.00211 -0.00214 2.68345 R11 2.05787 -0.00002 -0.00002 -0.00173 -0.00175 2.05612 R12 2.06228 0.00043 -0.00002 -0.00008 -0.00009 2.06219 R13 2.87421 0.00130 -0.00002 0.00242 0.00239 2.87660 R14 2.05487 0.00042 -0.00002 -0.00009 -0.00011 2.05477 R15 2.06021 0.00046 -0.00002 -0.00008 -0.00010 2.06011 R16 2.05750 0.00043 -0.00002 -0.00027 -0.00029 2.05722 R17 2.05400 0.00014 -0.00002 -0.00114 -0.00116 2.05284 R18 2.05862 0.00047 -0.00002 0.00006 0.00005 2.05867 R19 2.05641 0.00042 -0.00002 -0.00013 -0.00014 2.05627 R20 2.44926 -0.00113 -0.00008 -0.00747 -0.00754 2.44172 R21 2.68959 -0.00103 -0.00008 -0.00915 -0.00923 2.68036 R22 1.82619 0.00045 -0.00003 -0.00178 -0.00181 1.82438 A1 1.89807 -0.00034 0.00000 -0.00169 -0.00169 1.89637 A2 1.90908 -0.00031 0.00000 -0.00147 -0.00147 1.90762 A3 1.93736 0.00046 0.00001 0.00343 0.00344 1.94080 A4 1.89248 -0.00029 -0.00001 -0.00246 -0.00246 1.89002 A5 1.90451 0.00028 -0.00001 0.00099 0.00098 1.90549 A6 1.92163 0.00018 0.00000 0.00103 0.00103 1.92266 A7 1.98118 0.00007 0.00000 -0.00005 -0.00005 1.98113 A8 1.96626 -0.00041 -0.00002 -0.00487 -0.00489 1.96137 A9 1.90453 -0.00003 0.00002 -0.00015 -0.00013 1.90440 A10 1.95216 0.00034 0.00000 0.00282 0.00282 1.95498 A11 1.88230 0.00002 0.00001 0.00244 0.00244 1.88474 A12 1.76209 0.00002 0.00000 0.00011 0.00010 1.76219 A13 1.89111 -0.00036 -0.00002 -0.00430 -0.00428 1.88683 A14 1.97275 0.00106 0.00001 0.00840 0.00838 1.98113 A15 1.95487 0.00018 0.00004 0.00713 0.00713 1.96200 A16 1.91719 -0.00040 -0.00003 -0.00669 -0.00672 1.91047 A17 1.88710 -0.00011 -0.00001 -0.00671 -0.00671 1.88039 A18 1.83893 -0.00043 0.00001 0.00147 0.00139 1.84032 A19 1.90747 0.00009 0.00002 0.00360 0.00362 1.91109 A20 1.89680 -0.00011 -0.00001 -0.00040 -0.00041 1.89639 A21 1.95454 0.00055 0.00000 0.00261 0.00260 1.95715 A22 1.86919 0.00004 0.00000 -0.00127 -0.00127 1.86791 A23 1.91394 -0.00037 -0.00001 -0.00288 -0.00290 1.91104 A24 1.91984 -0.00021 0.00000 -0.00176 -0.00177 1.91807 A25 1.93432 0.00019 0.00000 0.00074 0.00073 1.93505 A26 1.93479 0.00004 -0.00001 -0.00051 -0.00051 1.93428 A27 1.92879 0.00043 0.00002 0.00381 0.00383 1.93262 A28 1.88680 -0.00016 0.00000 -0.00139 -0.00140 1.88540 A29 1.89274 -0.00030 0.00000 -0.00163 -0.00164 1.89110 A30 1.88484 -0.00023 0.00000 -0.00120 -0.00120 1.88364 A31 1.92696 0.00049 0.00001 0.00362 0.00362 1.93058 A32 1.94206 0.00024 0.00000 0.00141 0.00141 1.94347 A33 1.91151 0.00010 0.00000 -0.00013 -0.00013 1.91139 A34 1.89885 -0.00028 0.00000 -0.00065 -0.00066 1.89820 A35 1.88813 -0.00033 -0.00001 -0.00270 -0.00271 1.88542 A36 1.89523 -0.00024 0.00000 -0.00176 -0.00176 1.89348 A37 2.00287 0.00298 0.00005 0.01422 0.01427 2.01715 A38 1.91703 0.00274 0.00011 0.01690 0.01701 1.93405 A39 1.76045 0.00236 0.00012 0.02121 0.02132 1.78177 D1 0.93907 -0.00005 -0.00002 -0.00365 -0.00367 0.93540 D2 -3.10270 0.00012 -0.00004 -0.00406 -0.00410 -3.10681 D3 -1.16065 -0.00010 -0.00004 -0.00661 -0.00666 -1.16731 D4 -1.15247 -0.00009 -0.00003 -0.00432 -0.00434 -1.15682 D5 1.08894 0.00007 -0.00004 -0.00473 -0.00477 1.08416 D6 3.03099 -0.00014 -0.00005 -0.00728 -0.00733 3.02366 D7 3.05561 -0.00002 -0.00002 -0.00253 -0.00255 3.05306 D8 -0.98617 0.00015 -0.00003 -0.00295 -0.00298 -0.98915 D9 0.95589 -0.00006 -0.00004 -0.00550 -0.00554 0.95035 D10 -2.92094 -0.00011 0.00014 -0.02824 -0.02810 -2.94904 D11 1.23321 -0.00005 0.00019 -0.02222 -0.02201 1.21120 D12 -0.84087 -0.00037 0.00014 -0.03500 -0.03488 -0.87575 D13 1.11362 0.00011 0.00017 -0.02391 -0.02373 1.08989 D14 -1.01542 0.00017 0.00022 -0.01788 -0.01764 -1.03306 D15 -3.08949 -0.00015 0.00017 -0.03067 -0.03051 -3.12001 D16 -0.80868 -0.00009 0.00017 -0.02675 -0.02658 -0.83526 D17 -2.93772 -0.00004 0.00021 -0.02072 -0.02049 -2.95822 D18 1.27139 -0.00035 0.00017 -0.03351 -0.03336 1.23802 D19 -0.95742 0.00005 0.00009 0.02163 0.02172 -0.93570 D20 -3.06777 -0.00008 0.00008 0.01906 0.01915 -3.04863 D21 1.11989 0.00000 0.00008 0.02044 0.02052 1.14042 D22 1.29904 0.00008 0.00007 0.01982 0.01989 1.31893 D23 -0.81131 -0.00005 0.00006 0.01725 0.01731 -0.79400 D24 -2.90683 0.00003 0.00006 0.01863 0.01869 -2.88814 D25 -2.98650 0.00025 0.00008 0.02379 0.02387 -2.96263 D26 1.18634 0.00012 0.00007 0.02122 0.02129 1.20763 D27 -0.90918 0.00020 0.00007 0.02260 0.02267 -0.88651 D28 0.77236 0.00008 0.00020 -0.03082 -0.03061 0.74175 D29 -1.38709 0.00001 0.00019 -0.03221 -0.03201 -1.41910 D30 2.84660 -0.00039 0.00019 -0.03635 -0.03616 2.81044 D31 0.86863 -0.00013 0.00002 0.01111 0.01112 0.87975 D32 -1.16569 -0.00016 0.00001 0.01087 0.01087 -1.15482 D33 2.99301 -0.00017 0.00002 0.01168 0.01169 3.00470 D34 -1.24571 -0.00011 0.00006 0.01570 0.01576 -1.22995 D35 3.00315 -0.00014 0.00005 0.01546 0.01551 3.01866 D36 0.87867 -0.00015 0.00006 0.01626 0.01633 0.89500 D37 3.00872 0.00044 0.00008 0.02599 0.02607 3.03479 D38 0.97439 0.00041 0.00007 0.02574 0.02582 1.00021 D39 -1.15009 0.00040 0.00009 0.02655 0.02664 -1.12345 D40 -1.64060 0.00033 0.00007 -0.00398 -0.00390 -1.64450 D41 0.44183 -0.00007 0.00006 -0.00933 -0.00928 0.43256 D42 2.49106 -0.00080 0.00003 -0.01954 -0.01951 2.47155 D43 1.01478 -0.00008 -0.00002 -0.00283 -0.00285 1.01193 D44 -1.08047 -0.00003 -0.00001 -0.00123 -0.00124 -1.08171 D45 3.11354 -0.00004 -0.00002 -0.00188 -0.00190 3.11164 D46 3.13545 0.00015 0.00000 0.00147 0.00146 3.13691 D47 1.04019 0.00019 0.00001 0.00307 0.00307 1.04327 D48 -1.04898 0.00018 0.00000 0.00242 0.00242 -1.04656 D49 -1.09642 -0.00015 -0.00001 -0.00284 -0.00285 -1.09927 D50 3.09151 -0.00011 0.00000 -0.00124 -0.00124 3.09028 D51 1.00234 -0.00012 0.00000 -0.00189 -0.00189 1.00045 D52 1.62658 -0.00062 0.00117 -0.03601 -0.03483 1.59175 Item Value Threshold Converged? Maximum Force 0.003409 0.000450 NO RMS Force 0.000724 0.000300 NO Maximum Displacement 0.137555 0.001800 NO RMS Displacement 0.027065 0.001200 NO Predicted change in Energy=-1.968603D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.100704 0.063198 1.970085 2 6 0 -1.123951 -0.887798 1.448465 3 1 0 -0.415995 -1.563386 1.924631 4 1 0 -2.119156 -1.320492 1.533469 5 6 0 -0.749913 -0.722047 -0.008791 6 6 0 0.600202 0.001887 -0.220698 7 1 0 0.689769 0.249680 -1.280415 8 6 0 1.809716 -0.824892 0.212758 9 1 0 1.750549 -1.815941 -0.232413 10 1 0 1.771686 -0.958090 1.295192 11 6 0 3.124867 -0.168140 -0.182517 12 1 0 3.205318 0.827350 0.247400 13 1 0 3.201258 -0.074862 -1.265995 14 1 0 3.970472 -0.760189 0.163242 15 6 0 -0.820853 -2.031991 -0.777194 16 1 0 -0.228216 -2.797266 -0.284026 17 1 0 -0.459835 -1.913039 -1.798132 18 1 0 -1.852364 -2.376464 -0.813891 19 8 0 -1.808288 0.067823 -0.697108 20 8 0 -2.257714 1.087386 -0.042864 21 8 0 0.686587 1.213022 0.515612 22 8 0 0.292691 2.317313 -0.282642 23 1 0 -0.652341 2.376086 -0.094248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.084906 0.000000 3 H 1.765409 1.088280 0.000000 4 H 1.772703 1.088523 1.764302 0.000000 5 C 2.157688 1.513596 2.134823 2.147447 0.000000 6 C 2.774234 2.559365 2.843444 3.495811 1.546543 7 H 3.715686 3.468461 3.844768 4.274744 2.152664 8 C 3.513893 3.183918 2.903390 4.174437 2.571256 9 H 4.063472 3.456813 3.067660 4.282339 2.738416 10 H 3.122360 2.900542 2.355531 3.914940 2.848604 11 C 4.747911 4.607653 4.350228 5.636692 3.918023 12 H 4.700361 4.809040 4.652164 5.883640 4.255598 13 H 5.384993 5.170744 5.047803 6.139657 4.196565 14 H 5.446051 5.255590 4.794654 6.266979 4.723672 15 C 3.466364 2.520834 2.771886 2.744263 1.520338 16 H 3.744931 2.729457 2.536904 3.009950 2.157418 17 H 4.302986 3.468798 3.739404 3.768822 2.168951 18 H 3.777230 2.804455 3.197460 2.587731 2.144920 19 O 2.759459 2.446428 3.387157 2.645662 1.489239 20 O 2.537636 2.722284 3.780152 2.881301 2.355562 21 O 2.575267 2.926040 3.302948 3.914961 2.466379 22 O 3.478126 3.908496 4.520411 4.727461 3.224860 23 H 3.132403 3.640785 4.432964 4.297172 3.100847 6 7 8 9 10 6 C 0.000000 7 H 1.091982 0.000000 8 C 1.527864 2.153730 0.000000 9 H 2.151263 2.547617 1.088052 0.000000 10 H 2.142860 3.043519 1.091261 1.752123 0.000000 11 C 2.530671 2.703637 1.522231 2.146273 2.153775 12 H 2.772568 2.999318 2.163055 3.055088 2.518127 13 H 2.804287 2.532412 2.164635 2.490824 3.063242 14 H 3.476619 3.723841 2.162291 2.489821 2.480955 15 C 2.542783 2.782307 3.058919 2.637342 3.488453 16 H 2.919853 3.334571 2.879274 2.209338 3.142627 17 H 2.697947 2.503392 3.221584 2.710480 3.931954 18 H 3.467494 3.684660 4.107581 3.692329 4.426484 19 O 2.456042 2.571694 3.835981 4.053373 4.223502 20 O 3.062290 3.304684 4.501792 4.952919 4.712794 21 O 1.420023 2.038075 2.346536 3.296388 2.549296 22 O 2.336578 2.329877 3.524236 4.383111 3.924952 23 H 2.687318 2.780262 4.049968 4.833846 4.350078 11 12 13 14 15 11 C 0.000000 12 H 1.087336 0.000000 13 H 1.090166 1.761921 0.000000 14 H 1.088632 1.764319 1.761840 0.000000 15 C 4.404121 5.043379 4.499628 5.045660 0.000000 16 H 4.262132 5.020897 4.487431 4.688145 1.086314 17 H 4.301740 5.012711 4.131061 4.980328 1.089403 18 H 5.481620 6.080371 5.571433 6.121483 1.088129 19 O 4.965531 5.158025 5.043763 5.900836 2.321780 20 O 5.528835 5.476914 5.713776 6.499716 3.512025 21 O 2.887940 2.562164 3.340110 3.847288 3.804449 22 O 3.769445 3.314262 3.892203 4.816212 4.516747 23 H 4.555016 4.170952 4.714909 5.592220 4.463849 16 17 18 19 20 16 H 0.000000 17 H 1.768622 0.000000 18 H 1.759457 1.767097 0.000000 19 O 3.297878 2.637118 2.447473 0.000000 20 O 4.389480 3.913551 3.571701 1.292102 0.000000 21 O 4.190310 4.054621 4.593285 3.001095 2.999431 22 O 5.141037 4.556191 5.187970 3.105817 2.841615 23 H 5.194176 4.619185 4.954258 2.650987 2.059274 21 22 23 21 O 0.000000 22 O 1.418387 0.000000 23 H 1.875467 0.965418 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 -1.102711 0.081553 1.967440 2 6 0 -1.137106 -0.869168 1.445936 3 1 0 -0.437809 -1.553249 1.922770 4 1 0 -2.137571 -1.289707 1.530193 5 6 0 -0.759899 -0.708201 -0.011040 6 6 0 0.599096 -0.000781 -0.221954 7 1 0 0.692528 0.245744 -1.281633 8 6 0 1.798108 -0.842150 0.212599 9 1 0 1.727247 -1.832474 -0.232480 10 1 0 1.757584 -0.974713 1.295021 11 6 0 3.121472 -0.201510 -0.181702 12 1 0 3.213683 0.792992 0.248140 13 1 0 3.199869 -0.109332 -1.265131 14 1 0 3.959530 -0.803752 0.164826 15 6 0 -0.846152 -2.017300 -0.779315 16 1 0 -0.263271 -2.789655 -0.285559 17 1 0 -0.482888 -1.902904 -1.799977 18 1 0 -1.881749 -2.349202 -0.816800 19 8 0 -1.808028 0.094386 -0.700326 20 8 0 -2.245543 1.119440 -0.046591 21 8 0 0.699616 1.209325 0.514255 22 8 0 0.319832 2.318206 -0.284474 23 1 0 -0.624567 2.388503 -0.096855 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6805945 1.1157518 0.8138181 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 618.3863038663 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 618.3701107515 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.60D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p04.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 -0.004140 -0.000496 0.008618 Ang= -1.10 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) = -537.181884713 A.U. after 16 cycles NFock= 16 Conv=0.47D-08 -V/T= 2.0058 = 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 -0.000071637 0.000605810 0.000276481 2 6 0.000557508 0.000066563 0.000017517 3 1 0.000346969 -0.000353847 0.000216346 4 1 -0.000472693 -0.000066374 0.000046314 5 6 -0.000650160 0.000137860 0.000767098 6 6 0.000021834 0.000626784 -0.001486742 7 1 -0.000174879 -0.000130785 -0.000777677 8 6 -0.000425127 0.000306127 0.000693633 9 1 -0.000652039 -0.000845986 -0.000415419 10 1 0.000048611 -0.000153813 0.000518341 11 6 -0.000256013 0.000256697 -0.000183578 12 1 0.000095896 0.000388721 0.000141125 13 1 0.000115537 0.000101378 -0.000551704 14 1 0.000239318 -0.000424184 0.000199342 15 6 0.000807051 0.000330066 -0.000130169 16 1 0.000680434 -0.000324769 0.000356449 17 1 0.000097898 -0.000032379 -0.000458445 18 1 -0.000451440 -0.000033572 0.000018021 19 8 0.001277271 -0.001638702 -0.002340154 20 8 0.000587150 0.002379279 0.001677784 21 8 -0.001066263 -0.000322067 0.002046040 22 8 0.000563824 -0.000476952 -0.001598195 23 1 -0.001219050 -0.000395857 0.000967592 ------------------------------------------------------------------- Cartesian Forces: Max 0.002379279 RMS 0.000766178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002912081 RMS 0.000791427 Search for a local minimum. Step number 5 out of a maximum of 123 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 3 2 4 5 DE= 2.64D-05 DEPred=-1.97D-04 R=-1.34D-01 Trust test=-1.34D-01 RLast= 1.43D-01 DXMaxT set to 1.14D-01 ITU= -1 0 -1 1 0 Eigenvalues --- 0.00214 0.00249 0.00309 0.00324 0.00384 Eigenvalues --- 0.00453 0.01081 0.02622 0.03538 0.03731 Eigenvalues --- 0.04067 0.04687 0.04800 0.05500 0.05517 Eigenvalues --- 0.05542 0.05611 0.05721 0.05844 0.06008 Eigenvalues --- 0.07455 0.08147 0.08631 0.12149 0.14780 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16019 0.16087 0.16312 Eigenvalues --- 0.16870 0.17958 0.19891 0.21907 0.25366 Eigenvalues --- 0.26092 0.28191 0.28644 0.29221 0.29576 Eigenvalues --- 0.30359 0.33694 0.33968 0.34021 0.34088 Eigenvalues --- 0.34135 0.34182 0.34246 0.34259 0.34333 Eigenvalues --- 0.34373 0.34456 0.34632 0.35632 0.38087 Eigenvalues --- 0.41150 0.51868 0.60783 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.40315067D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.47842 0.52158 Iteration 1 RMS(Cart)= 0.03342111 RMS(Int)= 0.00139353 Iteration 2 RMS(Cart)= 0.00138635 RMS(Int)= 0.00000807 Iteration 3 RMS(Cart)= 0.00000250 RMS(Int)= 0.00000797 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000797 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05018 0.00066 0.00036 0.00009 0.00045 2.05062 R2 2.05655 0.00054 0.00045 -0.00022 0.00023 2.05678 R3 2.05701 0.00046 0.00004 0.00034 0.00038 2.05739 R4 2.86028 0.00042 -0.00277 0.00496 0.00218 2.86246 R5 2.92254 -0.00280 -0.00637 0.00565 -0.00072 2.92182 R6 2.87302 0.00011 -0.00286 0.00462 0.00176 2.87478 R7 2.81425 -0.00063 0.00281 -0.00675 -0.00394 2.81031 R8 2.06355 0.00071 -0.00039 0.00152 0.00112 2.06467 R9 2.88725 -0.00035 -0.00301 0.00404 0.00103 2.88827 R10 2.68345 -0.00039 0.00112 -0.00352 -0.00240 2.68105 R11 2.05612 0.00098 0.00091 -0.00055 0.00036 2.05648 R12 2.06219 0.00053 0.00005 0.00049 0.00054 2.06272 R13 2.87660 0.00041 -0.00125 0.00240 0.00115 2.87775 R14 2.05477 0.00042 0.00006 0.00025 0.00031 2.05507 R15 2.06011 0.00057 0.00005 0.00045 0.00050 2.06062 R16 2.05722 0.00048 0.00015 0.00014 0.00029 2.05751 R17 2.05284 0.00076 0.00061 -0.00023 0.00038 2.05322 R18 2.05867 0.00046 -0.00003 0.00044 0.00042 2.05909 R19 2.05627 0.00044 0.00007 0.00024 0.00031 2.05658 R20 2.44172 0.00252 0.00393 -0.00573 -0.00180 2.43992 R21 2.68036 -0.00014 0.00481 -0.01018 -0.00537 2.67499 R22 1.82438 0.00136 0.00094 -0.00113 -0.00018 1.82419 A1 1.89637 0.00005 0.00088 -0.00125 -0.00036 1.89601 A2 1.90762 -0.00005 0.00077 -0.00171 -0.00094 1.90667 A3 1.94080 -0.00005 -0.00179 0.00281 0.00102 1.94181 A4 1.89002 0.00003 0.00128 -0.00180 -0.00052 1.88949 A5 1.90549 0.00001 -0.00051 0.00103 0.00052 1.90601 A6 1.92266 0.00001 -0.00054 0.00077 0.00024 1.92290 A7 1.98113 0.00014 0.00003 -0.00175 -0.00173 1.97940 A8 1.96137 -0.00005 0.00255 -0.00158 0.00096 1.96233 A9 1.90440 0.00054 0.00007 0.00139 0.00144 1.90584 A10 1.95498 0.00001 -0.00147 0.00232 0.00087 1.95584 A11 1.88474 -0.00153 -0.00127 -0.00564 -0.00691 1.87783 A12 1.76219 0.00092 -0.00005 0.00586 0.00581 1.76800 A13 1.88683 0.00012 0.00223 -0.00492 -0.00271 1.88412 A14 1.98113 0.00005 -0.00437 0.00674 0.00240 1.98353 A15 1.96200 -0.00223 -0.00372 -0.00222 -0.00592 1.95608 A16 1.91047 -0.00005 0.00350 -0.00262 0.00087 1.91134 A17 1.88039 0.00053 0.00350 -0.00252 0.00096 1.88135 A18 1.84032 0.00165 -0.00072 0.00525 0.00457 1.84489 A19 1.91109 -0.00048 -0.00189 0.00013 -0.00176 1.90933 A20 1.89639 0.00018 0.00021 0.00090 0.00111 1.89750 A21 1.95715 0.00001 -0.00136 0.00234 0.00098 1.95813 A22 1.86791 -0.00002 0.00066 -0.00131 -0.00064 1.86727 A23 1.91104 0.00031 0.00151 -0.00188 -0.00037 1.91067 A24 1.91807 0.00000 0.00092 -0.00032 0.00060 1.91867 A25 1.93505 0.00014 -0.00038 0.00113 0.00075 1.93580 A26 1.93428 0.00017 0.00027 -0.00003 0.00023 1.93451 A27 1.93262 -0.00036 -0.00200 0.00230 0.00030 1.93292 A28 1.88540 -0.00010 0.00073 -0.00123 -0.00050 1.88490 A29 1.89110 0.00009 0.00085 -0.00129 -0.00043 1.89067 A30 1.88364 0.00006 0.00063 -0.00104 -0.00041 1.88322 A31 1.93058 -0.00031 -0.00189 0.00226 0.00037 1.93096 A32 1.94347 0.00019 -0.00074 0.00164 0.00091 1.94438 A33 1.91139 -0.00011 0.00007 -0.00047 -0.00040 1.91099 A34 1.89820 0.00000 0.00034 -0.00072 -0.00038 1.89782 A35 1.88542 0.00025 0.00141 -0.00145 -0.00004 1.88538 A36 1.89348 -0.00001 0.00092 -0.00143 -0.00052 1.89296 A37 2.01715 -0.00276 -0.00744 0.00723 -0.00022 2.01693 A38 1.93405 -0.00291 -0.00887 0.00706 -0.00182 1.93223 A39 1.78177 -0.00149 -0.01112 0.01293 0.00181 1.78358 D1 0.93540 -0.00049 0.00192 -0.00711 -0.00519 0.93021 D2 -3.10681 -0.00040 0.00214 -0.00679 -0.00465 -3.11145 D3 -1.16731 0.00099 0.00347 0.00024 0.00371 -1.16359 D4 -1.15682 -0.00053 0.00227 -0.00798 -0.00572 -1.16253 D5 1.08416 -0.00044 0.00249 -0.00766 -0.00517 1.07899 D6 3.02366 0.00094 0.00382 -0.00064 0.00319 3.02685 D7 3.05306 -0.00058 0.00133 -0.00687 -0.00554 3.04752 D8 -0.98915 -0.00049 0.00155 -0.00655 -0.00499 -0.99414 D9 0.95035 0.00089 0.00289 0.00048 0.00337 0.95372 D10 -2.94904 0.00042 0.01466 -0.02396 -0.00932 -2.95836 D11 1.21120 0.00036 0.01148 -0.02152 -0.01006 1.20114 D12 -0.87575 -0.00019 0.01819 -0.03161 -0.01340 -0.88916 D13 1.08989 0.00036 0.01238 -0.02229 -0.00992 1.07997 D14 -1.03306 0.00030 0.00920 -0.01985 -0.01066 -1.04372 D15 -3.12001 -0.00025 0.01592 -0.02994 -0.01401 -3.13401 D16 -0.83526 0.00011 0.01386 -0.02730 -0.01343 -0.84870 D17 -2.95822 0.00005 0.01069 -0.02485 -0.01417 -2.97239 D18 1.23802 -0.00050 0.01740 -0.03494 -0.01752 1.22051 D19 -0.93570 0.00021 -0.01133 0.01633 0.00500 -0.93070 D20 -3.04863 0.00030 -0.00999 0.01459 0.00461 -3.04402 D21 1.14042 0.00026 -0.01070 0.01564 0.00493 1.14535 D22 1.31893 0.00037 -0.01037 0.01455 0.00418 1.32311 D23 -0.79400 0.00045 -0.00903 0.01282 0.00379 -0.79021 D24 -2.88814 0.00042 -0.00975 0.01386 0.00411 -2.88403 D25 -2.96263 -0.00089 -0.01245 0.01213 -0.00032 -2.96295 D26 1.20763 -0.00081 -0.01111 0.01039 -0.00071 1.20692 D27 -0.88651 -0.00084 -0.01182 0.01144 -0.00039 -0.88690 D28 0.74175 0.00043 0.01597 0.09907 0.11503 0.85678 D29 -1.41910 0.00090 0.01670 0.10393 0.12062 -1.29848 D30 2.81044 0.00105 0.01886 0.10077 0.11964 2.93008 D31 0.87975 0.00040 -0.00580 -0.00131 -0.00711 0.87264 D32 -1.15482 0.00060 -0.00567 -0.00032 -0.00599 -1.16081 D33 3.00470 0.00047 -0.00610 -0.00205 -0.00815 2.99655 D34 -1.22995 0.00025 -0.00822 0.00235 -0.00587 -1.23582 D35 3.01866 0.00045 -0.00809 0.00334 -0.00475 3.01391 D36 0.89500 0.00032 -0.00852 0.00161 -0.00691 0.88808 D37 3.03479 -0.00120 -0.01360 0.00377 -0.00982 3.02496 D38 1.00021 -0.00101 -0.01347 0.00476 -0.00870 0.99151 D39 -1.12345 -0.00114 -0.01389 0.00303 -0.01086 -1.13431 D40 -1.64450 0.00118 0.00204 0.02672 0.02875 -1.61576 D41 0.43256 0.00034 0.00484 0.01769 0.02252 0.45508 D42 2.47155 0.00136 0.01018 0.01609 0.02628 2.49783 D43 1.01193 0.00026 0.00149 0.00170 0.00318 1.01511 D44 -1.08171 0.00018 0.00065 0.00252 0.00317 -1.07854 D45 3.11164 0.00023 0.00099 0.00235 0.00334 3.11498 D46 3.13691 -0.00013 -0.00076 0.00211 0.00135 3.13826 D47 1.04327 -0.00021 -0.00160 0.00294 0.00133 1.04460 D48 -1.04656 -0.00016 -0.00126 0.00276 0.00150 -1.04506 D49 -1.09927 0.00003 0.00149 -0.00078 0.00070 -1.09857 D50 3.09028 -0.00006 0.00064 0.00005 0.00069 3.09097 D51 1.00045 0.00000 0.00099 -0.00013 0.00086 1.00130 D52 1.59175 0.00046 0.01817 -0.07838 -0.06021 1.53154 Item Value Threshold Converged? Maximum Force 0.002912 0.000450 NO RMS Force 0.000791 0.000300 NO Maximum Displacement 0.212646 0.001800 NO RMS Displacement 0.033158 0.001200 NO Predicted change in Energy=-2.168930D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.088312 0.049549 1.983434 2 6 0 -1.118860 -0.897373 1.454342 3 1 0 -0.412765 -1.580435 1.922826 4 1 0 -2.116251 -1.325090 1.541450 5 6 0 -0.750654 -0.723400 -0.004640 6 6 0 0.598774 0.001309 -0.215478 7 1 0 0.687263 0.246302 -1.276548 8 6 0 1.810953 -0.820720 0.221466 9 1 0 1.750146 -1.815121 -0.216418 10 1 0 1.776488 -0.946828 1.305153 11 6 0 3.125424 -0.167157 -0.183582 12 1 0 3.209151 0.831156 0.239517 13 1 0 3.197562 -0.080540 -1.268171 14 1 0 3.972378 -0.757629 0.162058 15 6 0 -0.825670 -2.028927 -0.781963 16 1 0 -0.235565 -2.799660 -0.293841 17 1 0 -0.464556 -1.905387 -1.802558 18 1 0 -1.858539 -2.369604 -0.820776 19 8 0 -1.802939 0.079954 -0.682094 20 8 0 -2.145186 1.170060 -0.080760 21 8 0 0.672882 1.214015 0.517127 22 8 0 0.241973 2.304798 -0.275515 23 1 0 -0.709915 2.309875 -0.115109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.085142 0.000000 3 H 1.765470 1.088403 0.000000 4 H 1.772467 1.088724 1.764231 0.000000 5 C 2.159607 1.514751 2.136306 2.148786 0.000000 6 C 2.771967 2.558552 2.845605 3.495352 1.546160 7 H 3.717373 3.468116 3.844869 4.274351 2.150738 8 C 3.502519 3.179569 2.901158 4.173689 2.573407 9 H 4.046379 3.444545 3.051168 4.275424 2.736914 10 H 3.108040 2.899610 2.361315 3.918206 2.855158 11 C 4.743258 4.607597 4.353515 5.638413 3.919873 12 H 4.703228 4.816149 4.665574 5.891038 4.261023 13 H 5.381317 5.168247 5.046444 6.138361 4.195019 14 H 5.438707 5.254543 4.796539 6.268663 4.726096 15 C 3.469361 2.523378 2.772638 2.749406 1.521269 16 H 3.745817 2.730393 2.536044 3.013242 2.158658 17 H 4.306342 3.471541 3.739888 3.774550 2.170588 18 H 3.782743 2.809048 3.200063 2.595676 2.145571 19 O 2.759829 2.446935 3.387489 2.648860 1.487153 20 O 2.575544 2.772033 3.818490 2.976270 2.352809 21 O 2.570573 2.923469 3.311128 3.908396 2.460137 22 O 3.458129 3.885636 4.511808 4.694536 3.198228 23 H 3.107433 3.594002 4.401816 4.234966 3.035559 6 7 8 9 10 6 C 0.000000 7 H 1.092576 0.000000 8 C 1.528407 2.155286 0.000000 9 H 2.150598 2.550109 1.088243 0.000000 10 H 2.144363 3.045513 1.091545 1.752086 0.000000 11 C 2.532461 2.703729 1.522840 2.146684 2.154959 12 H 2.776641 3.000071 2.164250 3.056036 2.519788 13 H 2.805095 2.531501 2.165541 2.491980 3.064621 14 H 3.478466 3.724170 2.163161 2.489949 2.482820 15 C 2.543974 2.776733 3.068944 2.645823 3.506882 16 H 2.923643 3.330947 2.893092 2.217737 3.168300 17 H 2.699071 2.496625 3.232819 2.725600 3.949555 18 H 3.467853 3.678560 4.117097 3.700717 4.444918 19 O 2.447885 2.565570 3.832472 4.053711 4.220868 20 O 2.985540 3.210297 4.439097 4.909513 4.667066 21 O 1.418752 2.038123 2.350056 3.297612 2.551112 22 O 2.331731 2.331900 3.532357 4.387688 3.927635 23 H 2.655601 2.749433 4.033445 4.803930 4.336526 11 12 13 14 15 11 C 0.000000 12 H 1.087498 0.000000 13 H 1.090431 1.761944 0.000000 14 H 1.088786 1.764300 1.761914 0.000000 15 C 4.408559 5.050077 4.496554 5.052587 0.000000 16 H 4.270653 5.033226 4.486567 4.699416 1.086515 17 H 4.304705 5.015463 4.126347 4.986326 1.089623 18 H 5.486044 6.086918 5.568135 6.128949 1.088295 19 O 4.959671 5.151186 5.037286 5.896475 2.326458 20 O 5.438571 5.374604 5.614170 6.418687 3.530769 21 O 2.900619 2.579982 3.352188 3.860068 3.801311 22 O 3.799118 3.352764 3.925647 4.846220 4.491940 23 H 4.566202 4.203742 4.723559 5.604486 4.391275 16 17 18 19 20 16 H 0.000000 17 H 1.768726 0.000000 18 H 1.759732 1.767083 0.000000 19 O 3.301451 2.643536 2.454110 0.000000 20 O 4.410299 3.904802 3.627535 1.291150 0.000000 21 O 4.194345 4.050355 4.586982 2.975553 2.881131 22 O 5.126779 4.533949 5.153590 3.049082 2.650300 23 H 5.134617 4.547099 4.869787 2.547296 1.833129 21 22 23 21 O 0.000000 22 O 1.415546 0.000000 23 H 1.874235 0.965322 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 -1.088590 0.029813 1.985256 2 6 0 -1.114519 -0.914551 1.451367 3 1 0 -0.402564 -1.595366 1.914220 4 1 0 -2.108821 -1.349251 1.539217 5 6 0 -0.751834 -0.730652 -0.007780 6 6 0 0.592180 0.003979 -0.218864 7 1 0 0.675882 0.255010 -1.278911 8 6 0 1.811022 -0.812312 0.210230 9 1 0 1.755418 -1.804822 -0.232608 10 1 0 1.780631 -0.944224 1.293348 11 6 0 3.119964 -0.148054 -0.195326 12 1 0 3.198416 0.848594 0.232680 13 1 0 3.188282 -0.055380 -1.279661 14 1 0 3.971799 -0.734725 0.144746 15 6 0 -0.820624 -2.032622 -0.791618 16 1 0 -0.224023 -2.801966 -0.309237 17 1 0 -0.463388 -1.901457 -1.812625 18 1 0 -1.851352 -2.379868 -0.829131 19 8 0 -1.811384 0.069255 -0.677951 20 8 0 -2.158962 1.153979 -0.069977 21 8 0 0.660537 1.213356 0.519778 22 8 0 0.220118 2.305354 -0.265933 23 1 0 -0.731297 2.303354 -0.102684 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6713112 1.1372122 0.8231710 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 620.6271980216 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 620.6110627929 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.62D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p04.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.002523 -0.001056 -0.007473 Ang= -0.91 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.181344392 A.U. after 16 cycles NFock= 16 Conv=0.72D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000112552 0.000892796 0.000016780 2 6 -0.000548554 0.000107738 -0.000479319 3 1 0.000273292 -0.000208953 0.000158636 4 1 -0.000425511 -0.000211435 -0.000036000 5 6 0.002353058 0.000321530 0.000426260 6 6 0.000318105 0.000152989 -0.001021674 7 1 0.000067785 -0.000155433 -0.000560496 8 6 -0.000763848 0.000564178 0.000576332 9 1 -0.000589038 -0.000861982 -0.000390985 10 1 0.000019257 0.000012391 0.000330097 11 6 -0.000418143 0.000328599 -0.000197373 12 1 -0.000040906 0.000330649 0.000140579 13 1 0.000037889 0.000057270 -0.000372152 14 1 0.000128085 -0.000406965 0.000217682 15 6 -0.000079407 0.001258118 -0.000062046 16 1 0.000529523 -0.000028315 0.000482349 17 1 0.000085438 0.000106635 -0.000223417 18 1 -0.000464584 -0.000162459 -0.000015444 19 8 -0.000932251 -0.003722211 -0.002556598 20 8 -0.004273157 0.000096734 0.002214357 21 8 0.000272121 -0.000847257 0.002350518 22 8 0.005926891 0.002745854 -0.003079542 23 1 -0.001588598 -0.000370472 0.002081457 ------------------------------------------------------------------- Cartesian Forces: Max 0.005926891 RMS 0.001344769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008404893 RMS 0.002062313 Search for a local minimum. Step number 6 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 5 6 4 DE= 5.67D-04 DEPred=-2.17D-04 R=-2.61D+00 Trust test=-2.61D+00 RLast= 2.34D-01 DXMaxT set to 5.72D-02 ITU= -1 -1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.78154. Iteration 1 RMS(Cart)= 0.02956087 RMS(Int)= 0.00059837 Iteration 2 RMS(Cart)= 0.00065859 RMS(Int)= 0.00000241 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000239 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05062 0.00079 0.00018 0.00000 0.00018 2.05081 R2 2.05678 0.00038 0.00049 0.00000 0.00049 2.05728 R3 2.05739 0.00047 -0.00024 0.00000 -0.00024 2.05715 R4 2.86246 -0.00025 -0.00586 0.00000 -0.00586 2.85660 R5 2.92182 0.00366 -0.00898 0.00000 -0.00898 2.91283 R6 2.87478 -0.00110 -0.00567 0.00000 -0.00567 2.86912 R7 2.81031 0.00188 0.00729 0.00000 0.00729 2.81761 R8 2.06467 0.00051 -0.00147 0.00000 -0.00147 2.06320 R9 2.88827 -0.00121 -0.00531 0.00000 -0.00531 2.88296 R10 2.68105 0.00225 0.00355 0.00000 0.00355 2.68460 R11 2.05648 0.00098 0.00108 0.00000 0.00108 2.05757 R12 2.06272 0.00033 -0.00035 0.00000 -0.00035 2.06238 R13 2.87775 -0.00007 -0.00277 0.00000 -0.00277 2.87498 R14 2.05507 0.00035 -0.00016 0.00000 -0.00016 2.05492 R15 2.06062 0.00038 -0.00031 0.00000 -0.00031 2.06030 R16 2.05751 0.00039 0.00000 0.00000 0.00000 2.05750 R17 2.05322 0.00052 0.00061 0.00000 0.00061 2.05383 R18 2.05909 0.00025 -0.00036 0.00000 -0.00036 2.05873 R19 2.05658 0.00049 -0.00014 0.00000 -0.00014 2.05645 R20 2.43992 0.00225 0.00730 0.00000 0.00730 2.44722 R21 2.67499 0.00107 0.01141 0.00000 0.01141 2.68640 R22 1.82419 0.00191 0.00156 0.00000 0.00156 1.82575 A1 1.89601 0.00022 0.00161 0.00000 0.00161 1.89762 A2 1.90667 0.00027 0.00188 0.00000 0.00188 1.90856 A3 1.94181 -0.00063 -0.00348 0.00000 -0.00348 1.93833 A4 1.88949 0.00004 0.00233 0.00000 0.00233 1.89182 A5 1.90601 0.00011 -0.00117 0.00000 -0.00117 1.90483 A6 1.92290 0.00001 -0.00099 0.00000 -0.00099 1.92191 A7 1.97940 -0.00041 0.00139 0.00000 0.00139 1.98079 A8 1.96233 0.00270 0.00307 0.00000 0.00307 1.96540 A9 1.90584 -0.00248 -0.00102 0.00000 -0.00102 1.90481 A10 1.95584 -0.00354 -0.00288 0.00000 -0.00288 1.95297 A11 1.87783 0.00597 0.00349 0.00000 0.00349 1.88133 A12 1.76800 -0.00220 -0.00462 0.00000 -0.00462 1.76338 A13 1.88412 0.00085 0.00547 0.00000 0.00546 1.88958 A14 1.98353 -0.00646 -0.00842 0.00000 -0.00842 1.97511 A15 1.95608 0.00840 -0.00094 0.00000 -0.00093 1.95515 A16 1.91134 0.00189 0.00457 0.00000 0.00456 1.91591 A17 1.88135 -0.00108 0.00449 0.00000 0.00449 1.88584 A18 1.84489 -0.00346 -0.00466 0.00000 -0.00465 1.84024 A19 1.90933 -0.00028 -0.00145 0.00000 -0.00145 1.90788 A20 1.89750 0.00019 -0.00055 0.00000 -0.00055 1.89695 A21 1.95813 -0.00036 -0.00280 0.00000 -0.00280 1.95532 A22 1.86727 -0.00005 0.00150 0.00000 0.00150 1.86877 A23 1.91067 0.00043 0.00255 0.00000 0.00255 1.91322 A24 1.91867 0.00007 0.00091 0.00000 0.00091 1.91959 A25 1.93580 -0.00002 -0.00116 0.00000 -0.00116 1.93464 A26 1.93451 0.00012 0.00022 0.00000 0.00022 1.93473 A27 1.93292 -0.00040 -0.00323 0.00000 -0.00323 1.92970 A28 1.88490 0.00000 0.00149 0.00000 0.00149 1.88638 A29 1.89067 0.00020 0.00162 0.00000 0.00162 1.89229 A30 1.88322 0.00013 0.00126 0.00000 0.00126 1.88449 A31 1.93096 -0.00068 -0.00312 0.00000 -0.00312 1.92784 A32 1.94438 -0.00001 -0.00181 0.00000 -0.00181 1.94257 A33 1.91099 0.00016 0.00041 0.00000 0.00041 1.91140 A34 1.89782 0.00026 0.00081 0.00000 0.00081 1.89863 A35 1.88538 0.00027 0.00215 0.00000 0.00215 1.88753 A36 1.89296 0.00002 0.00177 0.00000 0.00177 1.89474 A37 2.01693 0.00297 -0.01099 0.00000 -0.01099 2.00595 A38 1.93223 0.00425 -0.01188 0.00000 -0.01188 1.92035 A39 1.78358 -0.00256 -0.01808 0.00000 -0.01808 1.76550 D1 0.93021 0.00286 0.00693 0.00000 0.00693 0.93714 D2 -3.11145 -0.00007 0.00684 0.00000 0.00684 -3.10461 D3 -1.16359 -0.00271 0.00230 0.00000 0.00230 -1.16129 D4 -1.16253 0.00291 0.00786 0.00000 0.00786 -1.15467 D5 1.07899 -0.00002 0.00777 0.00000 0.00777 1.08676 D6 3.02685 -0.00267 0.00323 0.00000 0.00323 3.03009 D7 3.04752 0.00279 0.00632 0.00000 0.00633 3.05384 D8 -0.99414 -0.00014 0.00623 0.00000 0.00623 -0.98791 D9 0.95372 -0.00278 0.00170 0.00000 0.00170 0.95541 D10 -2.95836 -0.00140 0.02924 0.00000 0.02925 -2.92911 D11 1.20114 -0.00020 0.02506 0.00000 0.02506 1.22620 D12 -0.88916 0.00277 0.03774 0.00000 0.03774 -0.85142 D13 1.07997 -0.00168 0.02630 0.00000 0.02630 1.10627 D14 -1.04372 -0.00048 0.02212 0.00000 0.02212 -1.02160 D15 -3.13401 0.00249 0.03479 0.00000 0.03480 -3.09922 D16 -0.84870 -0.00063 0.03127 0.00000 0.03127 -0.81742 D17 -2.97239 0.00057 0.02709 0.00000 0.02709 -2.94530 D18 1.22051 0.00354 0.03977 0.00000 0.03976 1.26027 D19 -0.93070 -0.00064 -0.02088 0.00000 -0.02088 -0.95158 D20 -3.04402 -0.00050 -0.01856 0.00000 -0.01856 -3.06258 D21 1.14535 -0.00062 -0.01990 0.00000 -0.01990 1.12545 D22 1.32311 -0.00195 -0.01881 0.00000 -0.01881 1.30430 D23 -0.79021 -0.00181 -0.01649 0.00000 -0.01649 -0.80670 D24 -2.88403 -0.00193 -0.01782 0.00000 -0.01782 -2.90185 D25 -2.96295 0.00232 -0.01840 0.00000 -0.01841 -2.98135 D26 1.20692 0.00246 -0.01608 0.00000 -0.01608 1.19083 D27 -0.88690 0.00234 -0.01742 0.00000 -0.01742 -0.90432 D28 0.85678 -0.00272 -0.06597 0.00000 -0.06597 0.79080 D29 -1.29848 -0.00445 -0.06925 0.00000 -0.06925 -1.36773 D30 2.93008 -0.00180 -0.06524 0.00000 -0.06525 2.86484 D31 0.87264 -0.00213 -0.00313 0.00000 -0.00313 0.86951 D32 -1.16081 -0.00203 -0.00382 0.00000 -0.00381 -1.16462 D33 2.99655 -0.00202 -0.00277 0.00000 -0.00277 2.99379 D34 -1.23582 -0.00023 -0.00772 0.00000 -0.00772 -1.24355 D35 3.01391 -0.00013 -0.00841 0.00000 -0.00841 3.00550 D36 0.88808 -0.00012 -0.00736 0.00000 -0.00736 0.88072 D37 3.02496 0.00195 -0.01269 0.00000 -0.01270 3.01226 D38 0.99151 0.00205 -0.01338 0.00000 -0.01338 0.97813 D39 -1.13431 0.00207 -0.01233 0.00000 -0.01234 -1.14665 D40 -1.61576 -0.00638 -0.01941 0.00000 -0.01941 -1.63517 D41 0.45508 -0.00109 -0.01035 0.00000 -0.01036 0.44472 D42 2.49783 -0.00117 -0.00529 0.00000 -0.00529 2.49254 D43 1.01511 0.00015 -0.00026 0.00000 -0.00026 1.01486 D44 -1.07854 0.00009 -0.00151 0.00000 -0.00151 -1.08005 D45 3.11498 0.00011 -0.00112 0.00000 -0.00112 3.11386 D46 3.13826 -0.00014 -0.00220 0.00000 -0.00220 3.13606 D47 1.04460 -0.00020 -0.00345 0.00000 -0.00344 1.04116 D48 -1.04506 -0.00018 -0.00306 0.00000 -0.00306 -1.04812 D49 -1.09857 0.00010 0.00168 0.00000 0.00168 -1.09689 D50 3.09097 0.00004 0.00043 0.00000 0.00043 3.09139 D51 1.00130 0.00006 0.00081 0.00000 0.00081 1.00211 D52 1.53154 0.00209 0.07428 0.00000 0.07428 1.60582 Item Value Threshold Converged? Maximum Force 0.008405 0.000450 NO RMS Force 0.002062 0.000300 NO Maximum Displacement 0.138705 0.001800 NO RMS Displacement 0.029769 0.001200 NO Predicted change in Energy=-7.925938D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.111768 0.081015 1.954901 2 6 0 -1.126566 -0.876247 1.443847 3 1 0 -0.416504 -1.543025 1.930068 4 1 0 -2.120060 -1.313617 1.525826 5 6 0 -0.745057 -0.721408 -0.010648 6 6 0 0.598536 0.004590 -0.219496 7 1 0 0.687012 0.263282 -1.276509 8 6 0 1.803143 -0.826711 0.210976 9 1 0 1.733347 -1.818528 -0.232815 10 1 0 1.768960 -0.957155 1.293975 11 6 0 3.118351 -0.177577 -0.193288 12 1 0 3.206402 0.817915 0.235331 13 1 0 3.189162 -0.086680 -1.277448 14 1 0 3.961211 -0.775522 0.149491 15 6 0 -0.804121 -2.033408 -0.772430 16 1 0 -0.197002 -2.787288 -0.278174 17 1 0 -0.449881 -1.913237 -1.795628 18 1 0 -1.831485 -2.391067 -0.801311 19 8 0 -1.800938 0.063616 -0.712056 20 8 0 -2.206020 1.119441 -0.081024 21 8 0 0.678278 1.205218 0.535701 22 8 0 0.259832 2.308115 -0.257659 23 1 0 -0.681050 2.347425 -0.041710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.085240 0.000000 3 H 1.766781 1.088665 0.000000 4 H 1.773628 1.088597 1.765826 0.000000 5 C 2.154471 1.511649 2.132928 2.145251 0.000000 6 C 2.767486 2.553148 2.836555 3.489210 1.541406 7 H 3.702815 3.462359 3.842216 4.268413 2.150079 8 C 3.515956 3.178934 2.897450 4.166225 2.559986 9 H 4.060670 3.446475 3.061996 4.265736 2.719469 10 H 3.132605 2.900531 2.350343 3.912199 2.842164 11 C 4.751368 4.603008 4.343765 5.629112 3.905769 12 H 4.706011 4.806799 4.644526 5.880477 4.247829 13 H 5.382769 5.162788 5.040826 6.127933 4.181595 14 H 5.452365 5.250808 4.787892 6.258252 4.709303 15 C 3.464645 2.520889 2.773845 2.744409 1.518270 16 H 3.748411 2.735238 2.544151 3.020642 2.154019 17 H 4.299023 3.468061 3.744192 3.765780 2.166503 18 H 3.771722 2.798630 3.190889 2.580648 2.143184 19 O 2.754617 2.446638 3.388033 2.647022 1.491013 20 O 2.533910 2.733719 3.786235 2.917041 2.351189 21 O 2.546022 2.900809 3.270420 3.893017 2.456882 22 O 3.425884 3.867478 4.480498 4.686326 3.201379 23 H 3.050997 3.577349 4.369610 4.234518 3.069657 6 7 8 9 10 6 C 0.000000 7 H 1.091799 0.000000 8 C 1.525597 2.155561 0.000000 9 H 2.147494 2.553047 1.088817 0.000000 10 H 2.141364 3.044251 1.091362 1.753373 0.000000 11 C 2.526527 2.697987 1.521374 2.147678 2.154194 12 H 2.769356 2.990084 2.162065 3.056123 2.517507 13 H 2.799810 2.526505 2.164278 2.491978 3.063807 14 H 3.471644 3.719270 2.159551 2.489458 2.479678 15 C 2.535078 2.784306 3.036615 2.603094 3.471180 16 H 2.903603 3.329284 2.843186 2.160278 3.112241 17 H 2.694704 2.509830 3.206729 2.686604 3.922115 18 H 3.461602 3.689744 4.084416 3.654999 4.405625 19 O 2.450219 2.558978 3.825450 4.032779 4.220225 20 O 3.021192 3.245277 4.466112 4.916636 4.690771 21 O 1.420630 2.042406 2.345102 3.293452 2.537799 22 O 2.328606 2.324195 3.525417 4.381900 3.917528 23 H 2.675411 2.782081 4.038589 4.818817 4.325142 11 12 13 14 15 11 C 0.000000 12 H 1.087415 0.000000 13 H 1.090265 1.762694 0.000000 14 H 1.088784 1.765262 1.762588 0.000000 15 C 4.377819 5.022940 4.471141 5.014041 0.000000 16 H 4.220115 4.984410 4.444991 4.639056 1.086838 17 H 4.279286 4.995237 4.104565 4.953344 1.089431 18 H 5.456199 6.062385 5.544710 6.088460 1.088224 19 O 4.952443 5.151695 5.024276 5.886321 2.322671 20 O 5.481221 5.430038 5.656337 6.455909 3.519066 21 O 2.897845 2.575196 3.355748 3.853588 3.794393 22 O 3.788659 3.338564 3.918672 4.834749 4.499535 23 H 4.564434 4.186698 4.736080 5.598209 4.443062 16 17 18 19 20 16 H 0.000000 17 H 1.769344 0.000000 18 H 1.761306 1.767998 0.000000 19 O 3.299775 2.628198 2.456495 0.000000 20 O 4.397449 3.901413 3.603160 1.295014 0.000000 21 O 4.167568 4.053714 4.584734 3.001111 2.950743 22 O 5.115883 4.548500 5.172184 3.080751 2.743095 23 H 5.162896 4.613340 4.934957 2.630455 1.958321 21 22 23 21 O 0.000000 22 O 1.421583 0.000000 23 H 1.867033 0.966147 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 -1.111133 0.090894 1.956519 2 6 0 -1.121435 -0.869768 1.451773 3 1 0 -0.406431 -1.529187 1.940778 4 1 0 -2.112172 -1.312384 1.538802 5 6 0 -0.743991 -0.722241 -0.004542 6 6 0 0.594874 0.010205 -0.221097 7 1 0 0.679543 0.262475 -1.279972 8 6 0 1.805255 -0.811208 0.212146 9 1 0 1.740305 -1.806304 -0.224991 10 1 0 1.774183 -0.934748 1.296048 11 6 0 3.115763 -0.157069 -0.199255 12 1 0 3.198914 0.841708 0.222647 13 1 0 3.183691 -0.072869 -1.284139 14 1 0 3.962849 -0.747823 0.145570 15 6 0 -0.797025 -2.039529 -0.757592 16 1 0 -0.184434 -2.786595 -0.259755 17 1 0 -0.445713 -1.924001 -1.782333 18 1 0 -1.822338 -2.403363 -0.781867 19 8 0 -1.805966 0.051989 -0.708740 20 8 0 -2.215853 1.109545 -0.083738 21 8 0 0.669223 1.216203 0.526051 22 8 0 0.242610 2.311414 -0.273583 23 1 0 -0.698016 2.346644 -0.055821 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6808428 1.1299439 0.8218445 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 620.1331798583 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 620.1169858218 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.60D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Lowest energy guess from the checkpoint file: "23-mhp-avtz-16ooh-p04.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001478 -0.000319 0.000144 Ang= -0.17 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.005243 0.001215 -0.001005 Ang= 0.63 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.181956636 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000037183 0.000240838 0.000340979 2 6 -0.000150922 -0.000103527 0.000588460 3 1 0.000024282 -0.000161047 0.000297195 4 1 -0.000382369 -0.000199585 0.000202765 5 6 -0.001314408 0.000493588 -0.002043116 6 6 0.000470237 0.000528094 0.001603573 7 1 0.000130409 0.000087074 -0.000540407 8 6 0.000225839 -0.000249780 -0.000242325 9 1 0.000136801 -0.000229785 -0.000038153 10 1 0.000071731 -0.000143971 0.000398812 11 6 0.000273162 -0.000153787 0.000164935 12 1 0.000167620 0.000388046 0.000102362 13 1 0.000117108 0.000079622 -0.000434051 14 1 0.000460055 -0.000090417 0.000057340 15 6 0.000096632 -0.000543037 0.000031005 16 1 -0.000037014 -0.000335180 0.000032322 17 1 0.000111684 -0.000127992 -0.000421908 18 1 -0.000377074 -0.000237312 -0.000141472 19 8 0.000211408 0.000163759 0.001473671 20 8 -0.001153687 -0.000507774 -0.000594296 21 8 0.000365827 0.000880426 -0.001917962 22 8 0.001482206 -0.000297620 0.001380770 23 1 -0.000892344 0.000519367 -0.000300500 ------------------------------------------------------------------- Cartesian Forces: Max 0.002043116 RMS 0.000620587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003210867 RMS 0.000672696 Search for a local minimum. Step number 7 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 5 6 4 7 ITU= 0 -1 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00248 0.00268 0.00324 0.00374 0.00452 Eigenvalues --- 0.00562 0.01672 0.02707 0.03533 0.03769 Eigenvalues --- 0.04109 0.04798 0.05125 0.05524 0.05542 Eigenvalues --- 0.05557 0.05632 0.05729 0.05859 0.06327 Eigenvalues --- 0.07453 0.08222 0.09345 0.12116 0.15661 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16008 0.16052 0.16104 0.16809 Eigenvalues --- 0.17186 0.19342 0.21871 0.23942 0.25539 Eigenvalues --- 0.26943 0.28237 0.29014 0.29191 0.29904 Eigenvalues --- 0.32123 0.33966 0.34009 0.34031 0.34132 Eigenvalues --- 0.34169 0.34241 0.34257 0.34271 0.34347 Eigenvalues --- 0.34408 0.34565 0.34933 0.36216 0.39260 Eigenvalues --- 0.45194 0.52066 0.60631 RFO step: Lambda=-1.80404076D-04 EMin= 2.47518569D-03 Quartic linear search produced a step of 0.02607. Iteration 1 RMS(Cart)= 0.01099065 RMS(Int)= 0.00008573 Iteration 2 RMS(Cart)= 0.00009524 RMS(Int)= 0.00000197 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05081 0.00037 0.00000 0.00109 0.00109 2.05190 R2 2.05728 0.00025 0.00000 0.00066 0.00066 2.05794 R3 2.05715 0.00044 0.00000 0.00123 0.00123 2.05838 R4 2.85660 0.00153 0.00004 0.00567 0.00571 2.86232 R5 2.91283 0.00321 0.00007 0.00732 0.00738 2.92022 R6 2.86912 0.00133 0.00004 0.00495 0.00499 2.87411 R7 2.81761 0.00007 -0.00005 -0.00342 -0.00347 2.81414 R8 2.06320 0.00055 0.00001 0.00213 0.00214 2.06534 R9 2.88296 0.00137 0.00004 0.00448 0.00452 2.88748 R10 2.68460 0.00054 -0.00003 -0.00092 -0.00095 2.68366 R11 2.05757 0.00022 -0.00001 0.00076 0.00076 2.05832 R12 2.06238 0.00041 0.00000 0.00128 0.00128 2.06365 R13 2.87498 0.00100 0.00002 0.00347 0.00349 2.87847 R14 2.05492 0.00041 0.00000 0.00109 0.00109 2.05601 R15 2.06030 0.00045 0.00000 0.00135 0.00135 2.06166 R16 2.05750 0.00042 0.00000 0.00111 0.00111 2.05862 R17 2.05383 0.00023 0.00000 0.00077 0.00077 2.05459 R18 2.05873 0.00042 0.00000 0.00123 0.00124 2.05996 R19 2.05645 0.00044 0.00000 0.00115 0.00115 2.05760 R20 2.44722 -0.00034 -0.00005 -0.00210 -0.00215 2.44507 R21 2.68640 -0.00061 -0.00008 -0.00562 -0.00570 2.68070 R22 1.82575 0.00082 -0.00001 0.00106 0.00105 1.82680 A1 1.89762 -0.00021 -0.00001 -0.00108 -0.00110 1.89652 A2 1.90856 -0.00018 -0.00001 -0.00165 -0.00167 1.90689 A3 1.93833 0.00020 0.00003 0.00200 0.00203 1.94036 A4 1.89182 -0.00022 -0.00002 -0.00167 -0.00169 1.89014 A5 1.90483 0.00025 0.00001 0.00146 0.00147 1.90630 A6 1.92191 0.00014 0.00001 0.00083 0.00084 1.92275 A7 1.98079 -0.00001 -0.00001 -0.00089 -0.00090 1.97989 A8 1.96540 0.00020 -0.00002 -0.00159 -0.00161 1.96379 A9 1.90481 -0.00051 0.00001 0.00029 0.00030 1.90511 A10 1.95297 -0.00041 0.00002 -0.00096 -0.00094 1.95203 A11 1.88133 0.00109 -0.00003 0.00090 0.00088 1.88220 A12 1.76338 -0.00036 0.00003 0.00283 0.00287 1.76625 A13 1.88958 -0.00011 -0.00004 -0.00312 -0.00315 1.88642 A14 1.97511 -0.00038 0.00006 0.00198 0.00203 1.97714 A15 1.95515 0.00158 0.00001 0.00269 0.00269 1.95784 A16 1.91591 0.00004 -0.00003 -0.00333 -0.00336 1.91254 A17 1.88584 -0.00027 -0.00003 -0.00039 -0.00042 1.88542 A18 1.84024 -0.00089 0.00003 0.00210 0.00213 1.84237 A19 1.90788 -0.00001 0.00001 -0.00080 -0.00079 1.90709 A20 1.89695 -0.00005 0.00000 0.00122 0.00122 1.89817 A21 1.95532 0.00035 0.00002 0.00226 0.00227 1.95760 A22 1.86877 0.00002 -0.00001 -0.00131 -0.00132 1.86745 A23 1.91322 -0.00018 -0.00002 -0.00125 -0.00127 1.91195 A24 1.91959 -0.00015 -0.00001 -0.00026 -0.00027 1.91932 A25 1.93464 0.00014 0.00001 0.00125 0.00126 1.93590 A26 1.93473 0.00006 0.00000 0.00043 0.00043 1.93516 A27 1.92970 0.00025 0.00002 0.00148 0.00150 1.93119 A28 1.88638 -0.00012 -0.00001 -0.00112 -0.00113 1.88525 A29 1.89229 -0.00019 -0.00001 -0.00116 -0.00117 1.89112 A30 1.88449 -0.00015 -0.00001 -0.00103 -0.00104 1.88345 A31 1.92784 0.00024 0.00002 0.00155 0.00157 1.92941 A32 1.94257 0.00018 0.00001 0.00174 0.00176 1.94433 A33 1.91140 0.00012 0.00000 -0.00001 -0.00001 1.91139 A34 1.89863 -0.00017 -0.00001 -0.00081 -0.00082 1.89781 A35 1.88753 -0.00020 -0.00002 -0.00116 -0.00117 1.88636 A36 1.89474 -0.00018 -0.00001 -0.00146 -0.00147 1.89326 A37 2.00595 0.00263 0.00008 0.00720 0.00728 2.01323 A38 1.92035 0.00280 0.00009 0.00799 0.00808 1.92844 A39 1.76550 0.00125 0.00013 0.00914 0.00927 1.77478 D1 0.93714 0.00048 -0.00005 -0.00164 -0.00169 0.93545 D2 -3.10461 0.00007 -0.00005 -0.00516 -0.00521 -3.10982 D3 -1.16129 -0.00055 -0.00002 -0.00241 -0.00243 -1.16372 D4 -1.15467 0.00045 -0.00006 -0.00249 -0.00254 -1.15721 D5 1.08676 0.00005 -0.00006 -0.00600 -0.00606 1.08070 D6 3.03009 -0.00057 -0.00002 -0.00326 -0.00328 3.02680 D7 3.05384 0.00048 -0.00005 -0.00184 -0.00188 3.05196 D8 -0.98791 0.00008 -0.00005 -0.00535 -0.00540 -0.99331 D9 0.95541 -0.00054 -0.00001 -0.00261 -0.00262 0.95279 D10 -2.92911 -0.00031 -0.00021 0.00465 0.00444 -2.92467 D11 1.22620 -0.00004 -0.00018 0.00980 0.00962 1.23582 D12 -0.85142 0.00024 -0.00027 0.00377 0.00349 -0.84792 D13 1.10627 -0.00022 -0.00019 0.00847 0.00828 1.11455 D14 -1.02160 0.00005 -0.00016 0.01361 0.01345 -1.00815 D15 -3.09922 0.00034 -0.00025 0.00759 0.00733 -3.09189 D16 -0.81742 -0.00019 -0.00023 0.00509 0.00486 -0.81257 D17 -2.94530 0.00008 -0.00020 0.01023 0.01004 -2.93526 D18 1.26027 0.00036 -0.00029 0.00421 0.00391 1.26419 D19 -0.95158 -0.00009 0.00015 0.01076 0.01091 -0.94068 D20 -3.06258 -0.00016 0.00014 0.00956 0.00969 -3.05289 D21 1.12545 -0.00012 0.00015 0.01028 0.01042 1.13587 D22 1.30430 -0.00029 0.00014 0.00734 0.00748 1.31178 D23 -0.80670 -0.00036 0.00012 0.00614 0.00626 -0.80044 D24 -2.90185 -0.00032 0.00013 0.00686 0.00699 -2.89486 D25 -2.98135 0.00061 0.00013 0.00950 0.00964 -2.97172 D26 1.19083 0.00054 0.00012 0.00830 0.00842 1.19925 D27 -0.90432 0.00058 0.00013 0.00902 0.00915 -0.89517 D28 0.79080 -0.00043 0.00048 -0.02276 -0.02228 0.76852 D29 -1.36773 -0.00080 0.00050 -0.02242 -0.02192 -1.38965 D30 2.86484 -0.00059 0.00048 -0.02302 -0.02254 2.84229 D31 0.86951 -0.00048 0.00002 -0.00849 -0.00847 0.86104 D32 -1.16462 -0.00047 0.00003 -0.00717 -0.00714 -1.17176 D33 2.99379 -0.00048 0.00002 -0.00914 -0.00912 2.98466 D34 -1.24355 -0.00012 0.00006 -0.00345 -0.00340 -1.24695 D35 3.00550 -0.00011 0.00006 -0.00213 -0.00207 3.00343 D36 0.88072 -0.00012 0.00005 -0.00410 -0.00405 0.87667 D37 3.01226 0.00065 0.00009 -0.00251 -0.00241 3.00985 D38 0.97813 0.00065 0.00010 -0.00119 -0.00109 0.97704 D39 -1.14665 0.00065 0.00009 -0.00316 -0.00307 -1.14972 D40 -1.63517 -0.00087 0.00014 0.00183 0.00197 -1.63320 D41 0.44472 -0.00023 0.00008 -0.00066 -0.00059 0.44414 D42 2.49254 -0.00076 0.00004 -0.00363 -0.00359 2.48895 D43 1.01486 -0.00002 0.00000 0.00242 0.00242 1.01728 D44 -1.08005 0.00000 0.00001 0.00272 0.00273 -1.07732 D45 3.11386 -0.00001 0.00001 0.00276 0.00277 3.11662 D46 3.13606 0.00008 0.00002 0.00204 0.00205 3.13811 D47 1.04116 0.00010 0.00003 0.00234 0.00236 1.04352 D48 -1.04812 0.00010 0.00002 0.00238 0.00240 -1.04573 D49 -1.09689 -0.00010 -0.00001 -0.00045 -0.00046 -1.09735 D50 3.09139 -0.00007 0.00000 -0.00015 -0.00016 3.09124 D51 1.00211 -0.00008 -0.00001 -0.00011 -0.00012 1.00199 D52 1.60582 -0.00015 -0.00054 -0.01877 -0.01931 1.58651 Item Value Threshold Converged? Maximum Force 0.003211 0.000450 NO RMS Force 0.000673 0.000300 NO Maximum Displacement 0.051685 0.001800 NO RMS Displacement 0.011008 0.001200 NO Predicted change in Energy=-9.056109D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.122557 0.084001 1.957501 2 6 0 -1.136008 -0.873079 1.444845 3 1 0 -0.429665 -1.541157 1.935459 4 1 0 -2.130954 -1.309227 1.524324 5 6 0 -0.748088 -0.719298 -0.011213 6 6 0 0.599569 0.008994 -0.214691 7 1 0 0.687876 0.269945 -1.272333 8 6 0 1.807168 -0.825648 0.209370 9 1 0 1.732950 -1.817088 -0.235526 10 1 0 1.778821 -0.959020 1.292863 11 6 0 3.124435 -0.180207 -0.201018 12 1 0 3.220256 0.814520 0.229175 13 1 0 3.190015 -0.086383 -1.285977 14 1 0 3.968142 -0.781923 0.134883 15 6 0 -0.799735 -2.036419 -0.769963 16 1 0 -0.201065 -2.791017 -0.265705 17 1 0 -0.432784 -1.922471 -1.790084 18 1 0 -1.827869 -2.392544 -0.810849 19 8 0 -1.800500 0.062687 -0.717311 20 8 0 -2.233370 1.105549 -0.085506 21 8 0 0.680515 1.207989 0.542030 22 8 0 0.266069 2.317179 -0.239163 23 1 0 -0.679437 2.353766 -0.041190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.085817 0.000000 3 H 1.766840 1.089014 0.000000 4 H 1.773581 1.089247 1.765561 0.000000 5 C 2.159016 1.514673 2.136907 2.149001 0.000000 6 C 2.773043 2.558191 2.843490 3.495373 1.545313 7 H 3.707300 3.466426 3.849534 4.273274 2.151980 8 C 3.530823 3.192324 2.914576 4.179922 2.566963 9 H 4.071539 3.456258 3.076722 4.276066 2.722317 10 H 3.153987 2.920054 2.372598 3.932246 2.853656 11 C 4.771368 4.619558 4.364441 5.645405 3.914471 12 H 4.730835 4.827306 4.667177 5.901115 4.261237 13 H 5.398839 5.175979 5.059259 6.140508 4.187393 14 H 5.476037 5.270357 4.812403 6.277545 4.718908 15 C 3.469792 2.524245 2.775165 2.750400 1.520913 16 H 3.749336 2.734700 2.541560 3.020657 2.157780 17 H 4.306520 3.472825 3.745007 3.774274 2.170582 18 H 3.780808 2.806350 3.197193 2.592001 2.145949 19 O 2.759471 2.447881 3.389497 2.648825 1.489176 20 O 2.539950 2.731510 3.787176 2.903995 2.354071 21 O 2.553034 2.906145 3.275966 3.899441 2.461996 22 O 3.426471 3.870330 4.483278 4.691101 3.209466 23 H 3.056625 3.581799 4.374923 4.239723 3.073977 6 7 8 9 10 6 C 0.000000 7 H 1.092931 0.000000 8 C 1.527989 2.156057 0.000000 9 H 2.149317 2.553988 1.089217 0.000000 10 H 2.144856 3.046432 1.092039 1.753385 0.000000 11 C 2.531982 2.699476 1.523222 2.148674 2.156133 12 H 2.777389 2.994000 2.165032 3.058331 2.520836 13 H 2.804846 2.527420 2.166759 2.494359 3.066494 14 H 3.477792 3.721133 2.162700 2.490954 2.483024 15 C 2.539703 2.790103 3.036610 2.597734 3.473470 16 H 2.912675 3.342604 2.849802 2.165609 3.115332 17 H 2.697809 2.516075 3.196596 2.667989 3.914588 18 H 3.466301 3.691990 4.087726 3.652613 4.414613 19 O 2.452721 2.557933 3.829248 4.031246 4.230393 20 O 3.040505 3.261974 4.488031 4.929099 4.718053 21 O 1.420130 2.042521 2.348551 3.295953 2.542824 22 O 2.332282 2.331636 3.528956 4.386789 3.920332 23 H 2.676549 2.779850 4.044089 4.822178 4.335583 11 12 13 14 15 11 C 0.000000 12 H 1.087993 0.000000 13 H 1.090982 1.763016 0.000000 14 H 1.089373 1.765462 1.762981 0.000000 15 C 4.378165 5.028564 4.470684 5.012500 0.000000 16 H 4.228412 4.995022 4.455943 4.645344 1.087244 17 H 4.267836 4.991316 4.092678 4.937054 1.090085 18 H 5.458172 6.070460 5.542859 6.089520 1.088833 19 O 4.957877 5.164211 5.025021 5.892099 2.326059 20 O 5.511134 5.470445 5.681104 6.486130 3.520761 21 O 2.907224 2.589011 3.363717 3.864455 3.799822 22 O 3.795872 3.347319 3.927135 4.842488 4.513480 23 H 4.573402 4.201188 4.740936 5.609237 4.451888 16 17 18 19 20 16 H 0.000000 17 H 1.769688 0.000000 18 H 1.761378 1.768087 0.000000 19 O 3.302388 2.638625 2.457165 0.000000 20 O 4.398404 3.913643 3.595443 1.293876 0.000000 21 O 4.173927 4.059307 4.591962 3.008836 2.982453 22 O 5.129579 4.568193 5.185836 3.095491 2.781880 23 H 5.171850 4.626626 4.943555 2.638743 1.993670 21 22 23 21 O 0.000000 22 O 1.418566 0.000000 23 H 1.871475 0.966703 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 -1.122762 0.103704 1.956138 2 6 0 -1.132275 -0.858976 1.453987 3 1 0 -0.422362 -1.518374 1.951148 4 1 0 -2.125109 -1.298828 1.539251 5 6 0 -0.746495 -0.719333 -0.004061 6 6 0 0.597571 0.012918 -0.216873 7 1 0 0.683634 0.262694 -1.277393 8 6 0 1.809441 -0.811441 0.215046 9 1 0 1.739389 -1.808019 -0.218911 10 1 0 1.782772 -0.933086 1.299960 11 6 0 3.123300 -0.164437 -0.203726 12 1 0 3.214926 0.835367 0.215470 13 1 0 3.187384 -0.082180 -1.289713 14 1 0 3.970116 -0.758534 0.137864 15 6 0 -0.792773 -2.044897 -0.748317 16 1 0 -0.190118 -2.791157 -0.236456 17 1 0 -0.427351 -1.940414 -1.769999 18 1 0 -1.819284 -2.406201 -0.784252 19 8 0 -1.803211 0.050007 -0.717583 20 8 0 -2.240296 1.097701 -0.096770 21 8 0 0.673695 1.220478 0.526614 22 8 0 0.253346 2.319130 -0.266230 23 1 0 -0.692126 2.353504 -0.067697 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6779123 1.1219435 0.8171853 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 618.9899641928 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 618.9737696257 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.62D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p04.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001446 0.000865 0.000127 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) = -537.182026939 A.U. after 15 cycles NFock= 15 Conv=0.43D-08 -V/T= 2.0058 = 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 0.000020469 0.000002833 -0.000073897 2 6 0.000035036 -0.000012903 -0.000097942 3 1 0.000120458 0.000006266 -0.000033014 4 1 -0.000037965 -0.000019014 -0.000060331 5 6 0.000005303 -0.000005605 0.000178846 6 6 0.000180108 0.000018770 -0.000040668 7 1 0.000001126 -0.000009425 0.000001396 8 6 -0.000000927 0.000101935 -0.000043115 9 1 0.000081752 0.000081958 -0.000001863 10 1 -0.000069301 0.000043699 0.000011113 11 6 -0.000233286 0.000054739 0.000037947 12 1 -0.000022796 0.000072115 0.000043773 13 1 -0.000031298 -0.000014398 0.000004448 14 1 -0.000024197 -0.000036881 0.000049663 15 6 -0.000277784 0.000228134 0.000041379 16 1 -0.000062568 0.000083296 0.000071065 17 1 0.000005309 0.000044552 0.000003380 18 1 -0.000060129 0.000010152 -0.000029348 19 8 0.000102561 -0.001010477 -0.000595945 20 8 0.000058958 0.000540826 0.000481212 21 8 0.000378231 -0.000467170 0.000351488 22 8 0.000169159 0.000303675 -0.000501702 23 1 -0.000338219 -0.000017077 0.000202116 ------------------------------------------------------------------- Cartesian Forces: Max 0.001010477 RMS 0.000218352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000716601 RMS 0.000163843 Search for a local minimum. Step number 8 out of a maximum of 123 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 3 2 5 6 4 7 8 DE= -7.03D-05 DEPred=-9.06D-05 R= 7.76D-01 TightC=F SS= 1.41D+00 RLast= 6.39D-02 DXNew= 9.6227D-02 1.9177D-01 Trust test= 7.76D-01 RLast= 6.39D-02 DXMaxT set to 9.62D-02 ITU= 1 0 -1 -1 0 -1 1 0 Eigenvalues --- 0.00244 0.00315 0.00327 0.00377 0.00458 Eigenvalues --- 0.00582 0.01746 0.02704 0.03579 0.03945 Eigenvalues --- 0.04263 0.04822 0.05141 0.05512 0.05530 Eigenvalues --- 0.05547 0.05620 0.05723 0.05846 0.06364 Eigenvalues --- 0.07444 0.08247 0.09473 0.12161 0.15819 Eigenvalues --- 0.15988 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16006 0.16082 0.16407 0.16760 Eigenvalues --- 0.17351 0.20214 0.22077 0.23695 0.25285 Eigenvalues --- 0.27710 0.28390 0.29107 0.29276 0.29906 Eigenvalues --- 0.33590 0.33966 0.34000 0.34039 0.34135 Eigenvalues --- 0.34182 0.34244 0.34259 0.34281 0.34360 Eigenvalues --- 0.34398 0.34653 0.35144 0.37283 0.39869 Eigenvalues --- 0.48287 0.50810 0.61031 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-6.44482704D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.83232 0.16768 Iteration 1 RMS(Cart)= 0.00931679 RMS(Int)= 0.00003277 Iteration 2 RMS(Cart)= 0.00004618 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05190 -0.00003 -0.00018 0.00038 0.00020 2.05209 R2 2.05794 0.00006 -0.00011 0.00043 0.00032 2.05826 R3 2.05838 0.00004 -0.00021 0.00051 0.00030 2.05868 R4 2.86232 -0.00029 -0.00096 0.00070 -0.00026 2.86206 R5 2.92022 0.00013 -0.00124 0.00196 0.00072 2.92094 R6 2.87411 -0.00035 -0.00084 0.00028 -0.00056 2.87355 R7 2.81414 -0.00031 0.00058 -0.00116 -0.00058 2.81356 R8 2.06534 0.00000 -0.00036 0.00062 0.00026 2.06561 R9 2.88748 -0.00037 -0.00076 0.00004 -0.00072 2.88676 R10 2.68366 -0.00011 0.00016 -0.00021 -0.00005 2.68360 R11 2.05832 -0.00008 -0.00013 0.00026 0.00013 2.05845 R12 2.06365 0.00001 -0.00021 0.00046 0.00024 2.06390 R13 2.87847 -0.00027 -0.00059 0.00028 -0.00030 2.87817 R14 2.05601 0.00008 -0.00018 0.00055 0.00037 2.05637 R15 2.06166 -0.00001 -0.00023 0.00045 0.00022 2.06188 R16 2.05862 0.00002 -0.00019 0.00045 0.00026 2.05888 R17 2.05459 -0.00006 -0.00013 0.00025 0.00012 2.05471 R18 2.05996 0.00000 -0.00021 0.00042 0.00021 2.06017 R19 2.05760 0.00005 -0.00019 0.00052 0.00033 2.05793 R20 2.44507 0.00065 0.00036 0.00082 0.00118 2.44625 R21 2.68070 0.00044 0.00096 -0.00006 0.00090 2.68160 R22 1.82680 0.00037 -0.00018 0.00103 0.00085 1.82766 A1 1.89652 0.00006 0.00018 -0.00010 0.00009 1.89661 A2 1.90689 0.00007 0.00028 -0.00004 0.00024 1.90713 A3 1.94036 -0.00007 -0.00034 -0.00010 -0.00044 1.93991 A4 1.89014 0.00009 0.00028 0.00022 0.00051 1.89064 A5 1.90630 -0.00010 -0.00025 -0.00003 -0.00028 1.90603 A6 1.92275 -0.00005 -0.00014 0.00005 -0.00009 1.92266 A7 1.97989 -0.00024 0.00015 -0.00077 -0.00062 1.97927 A8 1.96379 -0.00006 0.00027 -0.00036 -0.00009 1.96370 A9 1.90511 0.00016 -0.00005 -0.00004 -0.00009 1.90502 A10 1.95203 0.00037 0.00016 0.00110 0.00126 1.95329 A11 1.88220 0.00000 -0.00015 0.00109 0.00094 1.88315 A12 1.76625 -0.00023 -0.00048 -0.00098 -0.00146 1.76479 A13 1.88642 -0.00008 0.00053 0.00026 0.00078 1.88721 A14 1.97714 0.00028 -0.00034 0.00035 0.00001 1.97715 A15 1.95784 0.00004 -0.00045 0.00073 0.00028 1.95812 A16 1.91254 0.00005 0.00056 0.00029 0.00085 1.91340 A17 1.88542 0.00006 0.00007 0.00030 0.00037 1.88579 A18 1.84237 -0.00036 -0.00036 -0.00195 -0.00231 1.84007 A19 1.90709 0.00014 0.00013 0.00051 0.00065 1.90774 A20 1.89817 0.00001 -0.00020 -0.00036 -0.00056 1.89760 A21 1.95760 -0.00026 -0.00038 -0.00049 -0.00087 1.95673 A22 1.86745 -0.00002 0.00022 0.00015 0.00037 1.86782 A23 1.91195 0.00008 0.00021 0.00059 0.00081 1.91276 A24 1.91932 0.00006 0.00004 -0.00038 -0.00033 1.91899 A25 1.93590 -0.00003 -0.00021 0.00020 -0.00001 1.93589 A26 1.93516 -0.00002 -0.00007 0.00012 0.00004 1.93521 A27 1.93119 -0.00007 -0.00025 -0.00020 -0.00045 1.93074 A28 1.88525 0.00003 0.00019 -0.00006 0.00013 1.88538 A29 1.89112 0.00004 0.00020 -0.00011 0.00009 1.89121 A30 1.88345 0.00006 0.00017 0.00004 0.00022 1.88367 A31 1.92941 -0.00011 -0.00026 -0.00032 -0.00059 1.92882 A32 1.94433 -0.00004 -0.00029 0.00030 0.00000 1.94433 A33 1.91139 0.00001 0.00000 0.00002 0.00003 1.91141 A34 1.89781 0.00009 0.00014 0.00027 0.00041 1.89822 A35 1.88636 0.00004 0.00020 -0.00002 0.00018 1.88654 A36 1.89326 0.00002 0.00025 -0.00026 -0.00001 1.89325 A37 2.01323 -0.00072 -0.00122 -0.00074 -0.00196 2.01127 A38 1.92844 -0.00019 -0.00136 0.00059 -0.00076 1.92767 A39 1.77478 -0.00019 -0.00155 -0.00002 -0.00157 1.77321 D1 0.93545 -0.00010 0.00028 0.00177 0.00206 0.93750 D2 -3.10982 0.00015 0.00087 0.00232 0.00319 -3.10663 D3 -1.16372 -0.00006 0.00041 0.00092 0.00133 -1.16239 D4 -1.15721 -0.00006 0.00043 0.00198 0.00241 -1.15481 D5 1.08070 0.00019 0.00102 0.00252 0.00354 1.08424 D6 3.02680 -0.00002 0.00055 0.00113 0.00168 3.02848 D7 3.05196 -0.00009 0.00032 0.00169 0.00201 3.05397 D8 -0.99331 0.00016 0.00091 0.00224 0.00314 -0.99017 D9 0.95279 -0.00005 0.00044 0.00084 0.00128 0.95407 D10 -2.92467 0.00001 -0.00074 -0.00385 -0.00459 -2.92927 D11 1.23582 -0.00017 -0.00161 -0.00463 -0.00624 1.22957 D12 -0.84792 0.00006 -0.00059 -0.00287 -0.00346 -0.85138 D13 1.11455 -0.00003 -0.00139 -0.00365 -0.00503 1.10952 D14 -1.00815 -0.00021 -0.00226 -0.00443 -0.00668 -1.01483 D15 -3.09189 0.00003 -0.00123 -0.00267 -0.00390 -3.09578 D16 -0.81257 0.00006 -0.00081 -0.00363 -0.00444 -0.81701 D17 -2.93526 -0.00012 -0.00168 -0.00441 -0.00609 -2.94136 D18 1.26419 0.00011 -0.00066 -0.00265 -0.00331 1.26088 D19 -0.94068 0.00006 -0.00183 0.00543 0.00360 -0.93707 D20 -3.05289 0.00005 -0.00163 0.00511 0.00349 -3.04940 D21 1.13587 0.00005 -0.00175 0.00523 0.00348 1.13936 D22 1.31178 0.00000 -0.00125 0.00500 0.00375 1.31553 D23 -0.80044 -0.00001 -0.00105 0.00468 0.00363 -0.79680 D24 -2.89486 -0.00001 -0.00117 0.00480 0.00363 -2.89123 D25 -2.97172 0.00003 -0.00162 0.00618 0.00456 -2.96715 D26 1.19925 0.00001 -0.00141 0.00586 0.00445 1.20370 D27 -0.89517 0.00001 -0.00153 0.00598 0.00444 -0.89073 D28 0.76852 0.00007 0.00374 0.00070 0.00444 0.77296 D29 -1.38965 0.00027 0.00367 0.00098 0.00466 -1.38499 D30 2.84229 -0.00004 0.00378 -0.00022 0.00356 2.84585 D31 0.86104 0.00011 0.00142 0.01365 0.01507 0.87612 D32 -1.17176 0.00005 0.00120 0.01339 0.01459 -1.15717 D33 2.98466 0.00014 0.00153 0.01444 0.01597 3.00063 D34 -1.24695 0.00000 0.00057 0.01288 0.01345 -1.23350 D35 3.00343 -0.00006 0.00035 0.01262 0.01297 3.01640 D36 0.87667 0.00003 0.00068 0.01366 0.01434 0.89102 D37 3.00985 0.00009 0.00040 0.01342 0.01383 3.02368 D38 0.97704 0.00003 0.00018 0.01317 0.01335 0.99039 D39 -1.14972 0.00012 0.00051 0.01421 0.01472 -1.13499 D40 -1.63320 0.00015 -0.00033 0.00114 0.00081 -1.63239 D41 0.44414 0.00012 0.00010 0.00209 0.00219 0.44633 D42 2.48895 0.00002 0.00060 0.00158 0.00218 2.49113 D43 1.01728 -0.00006 -0.00041 -0.00115 -0.00156 1.01572 D44 -1.07732 -0.00007 -0.00046 -0.00129 -0.00174 -1.07906 D45 3.11662 -0.00007 -0.00046 -0.00129 -0.00175 3.11487 D46 3.13811 0.00000 -0.00034 -0.00041 -0.00076 3.13735 D47 1.04352 -0.00001 -0.00040 -0.00055 -0.00094 1.04257 D48 -1.04573 -0.00001 -0.00040 -0.00055 -0.00095 -1.04668 D49 -1.09735 0.00006 0.00008 -0.00011 -0.00003 -1.09738 D50 3.09124 0.00006 0.00003 -0.00024 -0.00022 3.09102 D51 1.00199 0.00005 0.00002 -0.00024 -0.00022 1.00177 D52 1.58651 0.00015 0.00324 0.00718 0.01041 1.59693 Item Value Threshold Converged? Maximum Force 0.000717 0.000450 NO RMS Force 0.000164 0.000300 YES Maximum Displacement 0.030437 0.001800 NO RMS Displacement 0.009320 0.001200 NO Predicted change in Energy=-1.110705D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.113808 0.083861 1.957384 2 6 0 -1.129583 -0.873876 1.445804 3 1 0 -0.420240 -1.541283 1.933374 4 1 0 -2.124185 -1.310267 1.530266 5 6 0 -0.748728 -0.720986 -0.012069 6 6 0 0.599564 0.005252 -0.221502 7 1 0 0.686493 0.262414 -1.280330 8 6 0 1.806818 -0.827933 0.205032 9 1 0 1.739535 -1.816894 -0.246604 10 1 0 1.771416 -0.967843 1.287622 11 6 0 3.123838 -0.173841 -0.191631 12 1 0 3.211692 0.818903 0.245281 13 1 0 3.197143 -0.073326 -1.275615 14 1 0 3.967710 -0.773846 0.147346 15 6 0 -0.807962 -2.037659 -0.770449 16 1 0 -0.211570 -2.794588 -0.266852 17 1 0 -0.442620 -1.925450 -1.791459 18 1 0 -1.837946 -2.389187 -0.809148 19 8 0 -1.803680 0.061664 -0.712978 20 8 0 -2.227311 1.108011 -0.079399 21 8 0 0.684471 1.206356 0.531379 22 8 0 0.267945 2.313373 -0.252646 23 1 0 -0.675211 2.356290 -0.042885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.085921 0.000000 3 H 1.767118 1.089185 0.000000 4 H 1.773946 1.089405 1.766152 0.000000 5 C 2.158659 1.514536 2.136712 2.148937 0.000000 6 C 2.772972 2.557876 2.841701 3.495439 1.545696 7 H 3.708876 3.467145 3.847866 4.274656 2.153003 8 C 3.525928 3.188115 2.907890 4.176323 2.566980 9 H 4.075782 3.461989 3.081054 4.282787 2.729006 10 H 3.143117 2.906828 2.355671 3.918142 2.846272 11 C 4.758395 4.611164 4.352705 5.638984 3.915147 12 H 4.709728 4.811800 4.648770 5.886946 4.257043 13 H 5.390853 5.173738 5.053511 6.141622 4.193556 14 H 5.462026 5.261027 4.799267 6.269881 4.719428 15 C 3.469217 2.523808 2.776217 2.748605 1.520617 16 H 3.747897 2.732228 2.540731 3.015118 2.157146 17 H 4.306002 3.472406 3.744659 3.773588 2.170407 18 H 3.780746 2.807624 3.201602 2.592075 2.145839 19 O 2.758124 2.447443 3.389177 2.648973 1.488871 20 O 2.537175 2.731140 3.786227 2.906841 2.352865 21 O 2.554857 2.907633 3.276506 3.901245 2.462527 22 O 3.429898 3.872515 4.484491 4.693808 3.209180 23 H 3.058983 3.585613 4.377406 4.244758 3.078309 6 7 8 9 10 6 C 0.000000 7 H 1.093071 0.000000 8 C 1.527610 2.156451 0.000000 9 H 2.149507 2.549707 1.089287 0.000000 10 H 2.144203 3.047124 1.092167 1.753783 0.000000 11 C 2.530795 2.704853 1.523062 2.149172 2.155847 12 H 2.775450 3.002298 2.165031 3.058859 2.520581 13 H 2.804415 2.533003 2.166737 2.494697 3.066438 14 H 3.476701 3.725383 2.162339 2.491568 2.482251 15 C 2.540858 2.789930 3.041722 2.610151 3.468913 16 H 2.915322 3.343489 2.857323 2.182454 3.112173 17 H 2.697874 2.514538 3.201639 2.675848 3.911484 18 H 3.467005 3.691313 4.092723 3.666380 4.409553 19 O 2.453632 2.561865 3.830120 4.037431 4.224168 20 O 3.037679 3.263054 4.483634 4.931419 4.708263 21 O 1.420102 2.042870 2.346166 3.295217 2.545682 22 O 2.332029 2.331898 3.527804 4.384600 3.924185 23 H 2.680361 2.787441 4.044899 4.825761 4.336600 11 12 13 14 15 11 C 0.000000 12 H 1.088187 0.000000 13 H 1.091099 1.763352 0.000000 14 H 1.089510 1.765787 1.763327 0.000000 15 C 4.389521 5.034806 4.489394 5.024601 0.000000 16 H 4.242513 5.003830 4.476851 4.660616 1.087306 17 H 4.283364 5.003377 4.116349 4.953400 1.090196 18 H 5.468856 6.074743 5.561738 6.101627 1.089007 19 O 4.960614 5.161940 5.034184 5.894674 2.324202 20 O 5.503683 5.456350 5.679013 6.478509 3.519566 21 O 2.894512 2.572707 3.349080 3.853355 3.800756 22 O 3.787621 3.338715 3.914460 4.835202 4.511893 23 H 4.566888 4.189823 4.734742 5.602737 4.455756 16 17 18 19 20 16 H 0.000000 17 H 1.770088 0.000000 18 H 1.761685 1.768311 0.000000 19 O 3.300305 2.638982 2.452976 0.000000 20 O 4.396434 3.913842 3.593680 1.294499 0.000000 21 O 4.177034 4.058832 4.592115 3.008261 2.976775 22 O 5.130439 4.565136 5.182523 3.094144 2.776547 23 H 5.176550 4.630865 4.945570 2.643440 1.992121 21 22 23 21 O 0.000000 22 O 1.419041 0.000000 23 H 1.871059 0.967154 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 -1.112933 0.102936 1.958313 2 6 0 -1.129197 -0.858798 1.454301 3 1 0 -0.418829 -1.522109 1.945950 4 1 0 -2.123506 -1.294851 1.543803 5 6 0 -0.750758 -0.717239 -0.005344 6 6 0 0.596936 0.007791 -0.222665 7 1 0 0.682059 0.256654 -1.283620 8 6 0 1.805174 -0.821603 0.208444 9 1 0 1.737510 -1.814106 -0.235297 10 1 0 1.771576 -0.953013 1.292156 11 6 0 3.121318 -0.170198 -0.195483 12 1 0 3.209527 0.825978 0.233472 13 1 0 3.192831 -0.078180 -1.280341 14 1 0 3.965951 -0.767232 0.146829 15 6 0 -0.810753 -2.039852 -0.753257 16 1 0 -0.213278 -2.792596 -0.244695 17 1 0 -0.447105 -1.935545 -1.775709 18 1 0 -1.840674 -2.392025 -0.787520 19 8 0 -1.807121 0.059517 -0.710669 20 8 0 -2.230096 1.110667 -0.084645 21 8 0 0.682635 1.214804 0.520615 22 8 0 0.264448 2.315483 -0.271408 23 1 0 -0.678382 2.359725 -0.060460 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6792964 1.1229723 0.8176199 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 619.1207103835 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 619.1045148020 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.61D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p04.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000838 -0.000761 0.002327 Ang= -0.30 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.182034611 A.U. after 14 cycles NFock= 14 Conv=0.51D-08 -V/T= 2.0058 = 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 0.000011924 -0.000066110 -0.000070671 2 6 0.000003485 -0.000045238 0.000025846 3 1 -0.000062910 0.000055716 -0.000046950 4 1 0.000068838 0.000021797 -0.000034724 5 6 -0.000042048 0.000074246 -0.000073838 6 6 0.000029395 0.000060045 0.000023811 7 1 -0.000006021 -0.000016982 0.000108788 8 6 -0.000019664 -0.000011244 0.000089873 9 1 -0.000028489 0.000029081 -0.000020512 10 1 0.000046342 0.000004283 -0.000089559 11 6 0.000021893 0.000001527 -0.000018916 12 1 -0.000032607 -0.000122895 -0.000046066 13 1 -0.000018419 -0.000006330 0.000078904 14 1 -0.000066308 0.000005581 -0.000029769 15 6 0.000047042 0.000021862 0.000019403 16 1 0.000039735 0.000056185 0.000000902 17 1 -0.000018884 0.000006779 0.000073551 18 1 0.000069946 0.000041880 0.000011894 19 8 0.000065928 -0.000229242 0.000018710 20 8 -0.000072282 0.000156379 0.000053649 21 8 0.000053272 -0.000213613 0.000057250 22 8 -0.000213983 0.000210884 -0.000061653 23 1 0.000123817 -0.000034592 -0.000069921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229242 RMS 0.000074909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000279960 RMS 0.000073648 Search for a local minimum. Step number 9 out of a maximum of 123 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 3 2 5 6 4 7 8 9 DE= -7.67D-06 DEPred=-1.11D-05 R= 6.91D-01 TightC=F SS= 1.41D+00 RLast= 4.96D-02 DXNew= 1.6183D-01 1.4890D-01 Trust test= 6.91D-01 RLast= 4.96D-02 DXMaxT set to 1.49D-01 ITU= 1 1 0 -1 -1 0 -1 1 0 Eigenvalues --- 0.00223 0.00321 0.00337 0.00433 0.00468 Eigenvalues --- 0.00568 0.01671 0.02696 0.03621 0.03967 Eigenvalues --- 0.04459 0.04834 0.05147 0.05515 0.05536 Eigenvalues --- 0.05551 0.05623 0.05729 0.05848 0.06386 Eigenvalues --- 0.07446 0.08242 0.09525 0.12144 0.15815 Eigenvalues --- 0.15975 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16012 0.16108 0.16405 0.16747 Eigenvalues --- 0.17484 0.21073 0.22571 0.24652 0.25565 Eigenvalues --- 0.27900 0.28774 0.29064 0.29270 0.29919 Eigenvalues --- 0.32803 0.33969 0.34024 0.34063 0.34134 Eigenvalues --- 0.34183 0.34247 0.34262 0.34293 0.34354 Eigenvalues --- 0.34624 0.34710 0.35508 0.37055 0.40149 Eigenvalues --- 0.48167 0.50992 0.60094 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-1.26159215D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.71118 0.23368 0.05514 Iteration 1 RMS(Cart)= 0.00399481 RMS(Int)= 0.00000589 Iteration 2 RMS(Cart)= 0.00000809 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05209 -0.00009 -0.00012 -0.00005 -0.00017 2.05192 R2 2.05826 -0.00010 -0.00013 -0.00002 -0.00015 2.05811 R3 2.05868 -0.00007 -0.00015 0.00006 -0.00009 2.05858 R4 2.86206 -0.00012 -0.00024 -0.00003 -0.00027 2.86178 R5 2.92094 -0.00014 -0.00062 0.00067 0.00005 2.92099 R6 2.87355 -0.00017 -0.00011 -0.00031 -0.00043 2.87312 R7 2.81356 -0.00007 0.00036 -0.00060 -0.00025 2.81331 R8 2.06561 -0.00011 -0.00019 0.00001 -0.00019 2.06542 R9 2.88676 -0.00003 -0.00004 -0.00005 -0.00009 2.88667 R10 2.68360 -0.00007 0.00007 -0.00017 -0.00010 2.68351 R11 2.05845 -0.00002 -0.00008 0.00003 -0.00005 2.05841 R12 2.06390 -0.00009 -0.00014 -0.00001 -0.00015 2.06375 R13 2.87817 -0.00013 -0.00011 -0.00024 -0.00035 2.87782 R14 2.05637 -0.00013 -0.00017 -0.00003 -0.00020 2.05618 R15 2.06188 -0.00008 -0.00014 0.00001 -0.00013 2.06175 R16 2.05888 -0.00006 -0.00014 0.00006 -0.00008 2.05880 R17 2.05471 -0.00002 -0.00008 0.00004 -0.00004 2.05467 R18 2.06017 -0.00007 -0.00013 0.00002 -0.00011 2.06006 R19 2.05793 -0.00008 -0.00016 0.00006 -0.00010 2.05783 R20 2.44625 0.00018 -0.00022 0.00060 0.00038 2.44663 R21 2.68160 0.00024 0.00006 0.00059 0.00064 2.68224 R22 1.82766 -0.00014 -0.00030 0.00029 -0.00001 1.82764 A1 1.89661 0.00002 0.00004 0.00005 0.00009 1.89670 A2 1.90713 0.00004 0.00002 0.00016 0.00019 1.90732 A3 1.93991 -0.00004 0.00002 -0.00023 -0.00021 1.93970 A4 1.89064 0.00001 -0.00005 0.00018 0.00012 1.89077 A5 1.90603 0.00001 0.00000 0.00000 -0.00001 1.90602 A6 1.92266 -0.00004 -0.00002 -0.00015 -0.00017 1.92250 A7 1.97927 0.00007 0.00023 -0.00016 0.00007 1.97933 A8 1.96370 0.00003 0.00012 -0.00051 -0.00040 1.96330 A9 1.90502 -0.00006 0.00001 0.00007 0.00008 1.90510 A10 1.95329 -0.00016 -0.00031 -0.00029 -0.00060 1.95269 A11 1.88315 0.00008 -0.00032 0.00139 0.00107 1.88422 A12 1.76479 0.00004 0.00026 -0.00039 -0.00013 1.76466 A13 1.88721 0.00007 -0.00005 -0.00008 -0.00013 1.88707 A14 1.97715 -0.00028 -0.00012 -0.00064 -0.00076 1.97639 A15 1.95812 0.00005 -0.00023 0.00084 0.00061 1.95873 A16 1.91340 0.00003 -0.00006 -0.00016 -0.00022 1.91318 A17 1.88579 -0.00006 -0.00008 0.00006 -0.00002 1.88577 A18 1.84007 0.00020 0.00055 0.00000 0.00055 1.84061 A19 1.90774 -0.00007 -0.00014 -0.00024 -0.00039 1.90735 A20 1.89760 0.00002 0.00010 0.00030 0.00040 1.89800 A21 1.95673 0.00009 0.00013 0.00004 0.00017 1.95690 A22 1.86782 0.00002 -0.00003 0.00013 0.00009 1.86791 A23 1.91276 -0.00003 -0.00016 -0.00019 -0.00035 1.91240 A24 1.91899 -0.00003 0.00011 -0.00003 0.00008 1.91907 A25 1.93589 -0.00002 -0.00007 -0.00002 -0.00008 1.93581 A26 1.93521 -0.00001 -0.00004 -0.00002 -0.00006 1.93515 A27 1.93074 -0.00003 0.00005 -0.00020 -0.00016 1.93059 A28 1.88538 0.00002 0.00002 0.00005 0.00008 1.88546 A29 1.89121 0.00003 0.00004 0.00014 0.00018 1.89138 A30 1.88367 0.00001 -0.00001 0.00007 0.00006 1.88373 A31 1.92882 -0.00006 0.00008 -0.00043 -0.00035 1.92847 A32 1.94433 -0.00001 -0.00010 0.00000 -0.00009 1.94423 A33 1.91141 -0.00001 -0.00001 0.00006 0.00006 1.91147 A34 1.89822 0.00002 -0.00007 0.00012 0.00004 1.89827 A35 1.88654 0.00005 0.00001 0.00026 0.00027 1.88680 A36 1.89325 0.00002 0.00008 0.00001 0.00009 1.89335 A37 2.01127 0.00009 0.00017 -0.00003 0.00013 2.01140 A38 1.92767 -0.00004 -0.00022 0.00034 0.00012 1.92779 A39 1.77321 0.00000 -0.00006 0.00018 0.00013 1.77333 D1 0.93750 0.00008 -0.00050 0.00173 0.00123 0.93873 D2 -3.10663 -0.00005 -0.00063 0.00073 0.00010 -3.10653 D3 -1.16239 -0.00002 -0.00025 0.00002 -0.00022 -1.16262 D4 -1.15481 0.00008 -0.00055 0.00181 0.00126 -1.15355 D5 1.08424 -0.00006 -0.00069 0.00081 0.00013 1.08437 D6 3.02848 -0.00002 -0.00030 0.00011 -0.00020 3.02828 D7 3.05397 0.00008 -0.00048 0.00168 0.00121 3.05518 D8 -0.99017 -0.00006 -0.00061 0.00069 0.00008 -0.99009 D9 0.95407 -0.00002 -0.00022 -0.00002 -0.00024 0.95383 D10 -2.92927 -0.00003 0.00108 0.00252 0.00360 -2.92566 D11 1.22957 0.00007 0.00127 0.00320 0.00447 1.23405 D12 -0.85138 -0.00003 0.00081 0.00305 0.00386 -0.84752 D13 1.10952 0.00001 0.00100 0.00363 0.00462 1.11414 D14 -1.01483 0.00010 0.00119 0.00431 0.00549 -1.00934 D15 -3.09578 0.00000 0.00072 0.00416 0.00488 -3.09090 D16 -0.81701 -0.00001 0.00102 0.00347 0.00449 -0.81252 D17 -2.94136 0.00009 0.00121 0.00415 0.00536 -2.93600 D18 1.26088 -0.00001 0.00074 0.00400 0.00474 1.26562 D19 -0.93707 -0.00003 -0.00164 0.00131 -0.00033 -0.93741 D20 -3.04940 0.00000 -0.00154 0.00145 -0.00009 -3.04949 D21 1.13936 -0.00001 -0.00158 0.00140 -0.00018 1.13917 D22 1.31553 -0.00004 -0.00149 0.00040 -0.00110 1.31443 D23 -0.79680 -0.00002 -0.00139 0.00054 -0.00085 -0.79766 D24 -2.89123 -0.00003 -0.00143 0.00049 -0.00095 -2.89218 D25 -2.96715 0.00001 -0.00185 0.00167 -0.00018 -2.96734 D26 1.20370 0.00003 -0.00175 0.00181 0.00006 1.20376 D27 -0.89073 0.00002 -0.00179 0.00176 -0.00003 -0.89076 D28 0.77296 0.00003 -0.00005 0.00564 0.00558 0.77854 D29 -1.38499 -0.00006 -0.00014 0.00492 0.00478 -1.38021 D30 2.84585 0.00006 0.00021 0.00488 0.00510 2.85095 D31 0.87612 -0.00005 -0.00389 0.00163 -0.00225 0.87386 D32 -1.15717 -0.00004 -0.00382 0.00145 -0.00237 -1.15955 D33 3.00063 -0.00008 -0.00411 0.00125 -0.00286 2.99777 D34 -1.23350 0.00003 -0.00370 0.00229 -0.00141 -1.23491 D35 3.01640 0.00004 -0.00363 0.00210 -0.00153 3.01487 D36 0.89102 0.00000 -0.00392 0.00190 -0.00202 0.88900 D37 3.02368 -0.00002 -0.00386 0.00229 -0.00157 3.02211 D38 0.99039 -0.00001 -0.00380 0.00210 -0.00169 0.98870 D39 -1.13499 -0.00005 -0.00408 0.00191 -0.00218 -1.13717 D40 -1.63239 -0.00008 -0.00034 0.00078 0.00044 -1.63195 D41 0.44633 -0.00001 -0.00060 0.00123 0.00063 0.44695 D42 2.49113 0.00010 -0.00043 0.00107 0.00064 2.49177 D43 1.01572 0.00004 0.00032 0.00115 0.00146 1.01718 D44 -1.07906 0.00004 0.00035 0.00111 0.00146 -1.07760 D45 3.11487 0.00005 0.00035 0.00117 0.00152 3.11640 D46 3.13735 -0.00001 0.00011 0.00073 0.00084 3.13819 D47 1.04257 -0.00001 0.00014 0.00069 0.00083 1.04341 D48 -1.04668 0.00000 0.00014 0.00076 0.00090 -1.04578 D49 -1.09738 -0.00002 0.00003 0.00076 0.00079 -1.09659 D50 3.09102 -0.00002 0.00007 0.00072 0.00079 3.09181 D51 1.00177 -0.00002 0.00007 0.00078 0.00085 1.00262 D52 1.59693 -0.00009 -0.00194 -0.00474 -0.00668 1.59025 Item Value Threshold Converged? Maximum Force 0.000280 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.014281 0.001800 NO RMS Displacement 0.003995 0.001200 NO Predicted change in Energy=-2.041055D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.118796 0.086145 1.955716 2 6 0 -1.131851 -0.872219 1.445425 3 1 0 -0.422081 -1.537609 1.934951 4 1 0 -2.125713 -1.310446 1.528453 5 6 0 -0.748784 -0.720226 -0.011811 6 6 0 0.599286 0.006910 -0.219748 7 1 0 0.685865 0.266447 -1.277922 8 6 0 1.806175 -0.828195 0.203884 9 1 0 1.736732 -1.816345 -0.249137 10 1 0 1.772647 -0.969618 1.286259 11 6 0 3.123301 -0.175768 -0.194455 12 1 0 3.213922 0.815781 0.244337 13 1 0 3.194182 -0.073136 -1.278333 14 1 0 3.966720 -0.778160 0.141269 15 6 0 -0.804392 -2.037923 -0.768228 16 1 0 -0.207142 -2.792682 -0.262443 17 1 0 -0.437630 -1.926455 -1.788749 18 1 0 -1.833590 -2.391472 -0.807995 19 8 0 -1.804049 0.059211 -0.715544 20 8 0 -2.226680 1.109215 -0.086956 21 8 0 0.684857 1.206232 0.535796 22 8 0 0.267502 2.315412 -0.245342 23 1 0 -0.676698 2.354048 -0.039507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.085831 0.000000 3 H 1.767037 1.089107 0.000000 4 H 1.773950 1.089356 1.766127 0.000000 5 C 2.158310 1.514391 2.136523 2.148652 0.000000 6 C 2.773216 2.557833 2.841031 3.495319 1.545722 7 H 3.707523 3.466594 3.847689 4.274026 2.152853 8 C 3.529927 3.189884 2.909464 4.176935 2.566319 9 H 4.078589 3.462901 3.083571 4.281850 2.726828 10 H 3.150120 2.910487 2.358017 3.920718 2.846892 11 C 4.763111 4.613087 4.354161 5.639863 3.914439 12 H 4.715256 4.814323 4.649423 5.889100 4.257695 13 H 5.393165 5.174163 5.054427 6.140869 4.191632 14 H 5.468247 5.263564 4.801628 6.270993 4.718344 15 C 3.468485 2.523164 2.775546 2.747700 1.520390 16 H 3.746863 2.731314 2.539674 3.014174 2.156680 17 H 4.305294 3.471777 3.743979 3.772654 2.170095 18 H 3.779895 2.806860 3.200811 2.590935 2.145641 19 O 2.757884 2.447284 3.388922 2.648575 1.488741 20 O 2.539013 2.733664 3.788187 2.911099 2.353015 21 O 2.554199 2.906512 3.272859 3.901068 2.463014 22 O 3.425801 3.870126 4.480510 4.692619 3.209746 23 H 3.052826 3.580640 4.371305 4.241068 3.075244 6 7 8 9 10 6 C 0.000000 7 H 1.092972 0.000000 8 C 1.527562 2.156174 0.000000 9 H 2.149164 2.549656 1.089262 0.000000 10 H 2.144397 3.046962 1.092090 1.753762 0.000000 11 C 2.530743 2.703804 1.522878 2.148734 2.155685 12 H 2.775963 3.001686 2.164728 3.058382 2.520025 13 H 2.803657 2.531200 2.166483 2.494430 3.066199 14 H 3.476533 3.724154 2.162032 2.490601 2.482260 15 C 2.540175 2.791196 3.037023 2.603049 3.464582 16 H 2.913737 3.344687 2.851336 2.175329 3.105093 17 H 2.697194 2.516347 3.195531 2.666529 3.905961 18 H 3.466577 3.692291 4.088474 3.659274 4.405963 19 O 2.454500 2.561032 3.829694 4.033904 4.225928 20 O 3.036247 3.257541 4.483533 4.928878 4.711888 21 O 1.420050 2.042736 2.346575 3.295229 2.545743 22 O 2.332363 2.332275 3.528680 4.385210 3.924626 23 H 2.677626 2.783582 4.043584 4.822942 4.336324 11 12 13 14 15 11 C 0.000000 12 H 1.088081 0.000000 13 H 1.091032 1.763261 0.000000 14 H 1.089469 1.765779 1.763277 0.000000 15 C 4.384475 5.031478 4.484327 5.017739 0.000000 16 H 4.236120 4.998151 4.471797 4.652140 1.087285 17 H 4.276319 4.998713 4.109181 4.943870 1.090138 18 H 5.464114 6.072170 5.556472 6.094872 1.088956 19 O 4.960397 5.164669 5.031557 5.893819 2.323804 20 O 5.503184 5.458572 5.674776 6.478617 3.520158 21 O 2.896412 2.575572 3.350308 3.855398 3.800380 22 O 3.790008 3.342166 3.916336 4.837755 4.513745 23 H 4.567710 4.193300 4.733881 5.603994 4.453847 16 17 18 19 20 16 H 0.000000 17 H 1.770052 0.000000 18 H 1.761797 1.768282 0.000000 19 O 3.299805 2.638511 2.452604 0.000000 20 O 4.397059 3.913067 3.595723 1.294700 0.000000 21 O 4.174225 4.059213 4.592582 3.012667 2.978973 22 O 5.130127 4.568670 5.185163 3.098848 2.775057 23 H 5.172912 4.630303 4.944586 2.644659 1.988543 21 22 23 21 O 0.000000 22 O 1.419381 0.000000 23 H 1.871440 0.967148 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 -1.117526 0.106227 1.956672 2 6 0 -1.130019 -0.856794 1.455212 3 1 0 -0.418272 -1.516552 1.949469 4 1 0 -2.123025 -1.295802 1.544138 5 6 0 -0.749936 -0.717566 -0.004079 6 6 0 0.596583 0.009750 -0.221228 7 1 0 0.680758 0.259710 -1.281899 8 6 0 1.805592 -0.819539 0.207751 9 1 0 1.736867 -1.811909 -0.236062 10 1 0 1.774326 -0.951085 1.291438 11 6 0 3.120929 -0.168722 -0.199049 12 1 0 3.210800 0.826949 0.230465 13 1 0 3.189606 -0.075921 -1.283955 14 1 0 3.965934 -0.766685 0.140582 15 6 0 -0.804875 -2.042229 -0.748281 16 1 0 -0.205475 -2.791380 -0.236732 17 1 0 -0.440211 -1.939546 -1.770473 18 1 0 -1.833582 -2.397744 -0.782853 19 8 0 -1.807761 0.053727 -0.712924 20 8 0 -2.230876 1.108784 -0.093186 21 8 0 0.681670 1.216081 0.523128 22 8 0 0.261085 2.317396 -0.267350 23 1 0 -0.682787 2.356434 -0.060088 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6784395 1.1232250 0.8175667 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 619.1077354937 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 619.0915354231 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.61D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p04.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000480 0.000159 -0.000616 Ang= 0.09 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.182037082 A.U. after 13 cycles NFock= 13 Conv=0.85D-08 -V/T= 2.0058 = 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 0.000006323 -0.000016149 -0.000011076 2 6 -0.000058438 0.000011831 0.000013195 3 1 -0.000024933 0.000042904 -0.000008311 4 1 0.000040435 0.000004059 -0.000013679 5 6 0.000050845 0.000092483 -0.000102712 6 6 -0.000029796 0.000056974 0.000039892 7 1 0.000000317 -0.000009299 0.000033240 8 6 0.000008391 -0.000031304 0.000020756 9 1 0.000021802 0.000056896 0.000012023 10 1 0.000010681 0.000000298 -0.000034611 11 6 0.000033544 0.000013024 0.000009270 12 1 -0.000001920 -0.000044204 -0.000024815 13 1 -0.000006621 -0.000000997 0.000038295 14 1 -0.000029258 0.000014325 -0.000017870 15 6 -0.000005817 -0.000054241 -0.000024851 16 1 -0.000036428 0.000016374 -0.000022371 17 1 -0.000008899 -0.000009788 0.000028332 18 1 0.000041796 0.000021004 0.000003296 19 8 -0.000019433 -0.000064602 0.000113770 20 8 -0.000000829 -0.000000908 -0.000011215 21 8 -0.000003070 -0.000076121 -0.000024470 22 8 -0.000050299 0.000027353 -0.000009820 23 1 0.000061607 -0.000049912 -0.000006268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113770 RMS 0.000036755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000103025 RMS 0.000026621 Search for a local minimum. Step number 10 out of a maximum of 123 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 3 2 5 6 4 7 8 9 10 DE= -2.47D-06 DEPred=-2.04D-06 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.95D-02 DXNew= 2.5042D-01 5.8580D-02 Trust test= 1.21D+00 RLast= 1.95D-02 DXMaxT set to 1.49D-01 ITU= 1 1 1 0 -1 -1 0 -1 1 0 Eigenvalues --- 0.00171 0.00320 0.00322 0.00418 0.00475 Eigenvalues --- 0.00577 0.01532 0.02725 0.03578 0.04019 Eigenvalues --- 0.04504 0.04833 0.05147 0.05515 0.05548 Eigenvalues --- 0.05562 0.05629 0.05734 0.05848 0.06566 Eigenvalues --- 0.07386 0.08228 0.09517 0.12162 0.15821 Eigenvalues --- 0.15923 0.15989 0.16000 0.16000 0.16001 Eigenvalues --- 0.16005 0.16009 0.16217 0.16411 0.16845 Eigenvalues --- 0.17514 0.21450 0.22580 0.25291 0.25352 Eigenvalues --- 0.27880 0.28401 0.29207 0.29302 0.30091 Eigenvalues --- 0.33753 0.33962 0.33975 0.34044 0.34120 Eigenvalues --- 0.34136 0.34233 0.34262 0.34277 0.34365 Eigenvalues --- 0.34515 0.34836 0.36072 0.37149 0.39070 Eigenvalues --- 0.49174 0.50783 0.60274 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-1.94984834D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.20463 -0.18752 -0.01999 0.00288 Iteration 1 RMS(Cart)= 0.00404204 RMS(Int)= 0.00000618 Iteration 2 RMS(Cart)= 0.00000709 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05192 -0.00002 -0.00003 -0.00001 -0.00005 2.05188 R2 2.05811 -0.00005 -0.00003 -0.00012 -0.00015 2.05797 R3 2.05858 -0.00004 -0.00002 -0.00007 -0.00008 2.05850 R4 2.86178 -0.00001 -0.00008 0.00009 0.00001 2.86180 R5 2.92099 -0.00001 0.00000 0.00027 0.00027 2.92126 R6 2.87312 0.00003 -0.00011 0.00018 0.00007 2.87319 R7 2.81331 -0.00007 -0.00005 -0.00053 -0.00058 2.81274 R8 2.06542 -0.00003 -0.00004 -0.00002 -0.00006 2.06535 R9 2.88667 0.00003 -0.00004 0.00017 0.00012 2.88680 R10 2.68351 -0.00010 -0.00002 -0.00037 -0.00039 2.68311 R11 2.05841 -0.00006 -0.00001 -0.00015 -0.00016 2.05825 R12 2.06375 -0.00003 -0.00003 -0.00006 -0.00009 2.06366 R13 2.87782 -0.00001 -0.00009 -0.00001 -0.00010 2.87772 R14 2.05618 -0.00005 -0.00004 -0.00012 -0.00016 2.05601 R15 2.06175 -0.00004 -0.00003 -0.00007 -0.00010 2.06165 R16 2.05880 -0.00004 -0.00001 -0.00006 -0.00008 2.05872 R17 2.05467 -0.00004 -0.00001 -0.00010 -0.00011 2.05456 R18 2.06006 -0.00003 -0.00002 -0.00005 -0.00007 2.05999 R19 2.05783 -0.00005 -0.00002 -0.00009 -0.00011 2.05772 R20 2.44663 -0.00001 0.00010 0.00011 0.00021 2.44684 R21 2.68224 -0.00001 0.00016 -0.00009 0.00007 2.68231 R22 1.82764 -0.00006 0.00001 0.00002 0.00002 1.82767 A1 1.89670 -0.00001 0.00002 -0.00013 -0.00011 1.89659 A2 1.90732 0.00001 0.00005 0.00011 0.00016 1.90748 A3 1.93970 -0.00001 -0.00006 -0.00008 -0.00014 1.93956 A4 1.89077 0.00000 0.00004 0.00006 0.00010 1.89087 A5 1.90602 0.00002 -0.00001 0.00014 0.00013 1.90615 A6 1.92250 -0.00002 -0.00004 -0.00010 -0.00013 1.92236 A7 1.97933 -0.00001 0.00001 -0.00016 -0.00015 1.97918 A8 1.96330 0.00003 -0.00008 0.00003 -0.00005 1.96325 A9 1.90510 -0.00006 0.00001 -0.00084 -0.00083 1.90427 A10 1.95269 -0.00001 -0.00010 0.00020 0.00010 1.95278 A11 1.88422 0.00006 0.00023 0.00097 0.00120 1.88542 A12 1.76466 -0.00001 -0.00006 -0.00019 -0.00025 1.76441 A13 1.88707 0.00000 0.00000 -0.00008 -0.00009 1.88699 A14 1.97639 0.00003 -0.00016 0.00007 -0.00009 1.97630 A15 1.95873 -0.00002 0.00012 0.00011 0.00023 1.95896 A16 1.91318 -0.00001 -0.00002 -0.00016 -0.00018 1.91299 A17 1.88577 0.00001 0.00000 0.00013 0.00013 1.88590 A18 1.84061 0.00000 0.00007 -0.00007 0.00000 1.84061 A19 1.90735 0.00000 -0.00007 -0.00013 -0.00019 1.90716 A20 1.89800 0.00000 0.00007 0.00027 0.00034 1.89834 A21 1.95690 0.00003 0.00001 0.00015 0.00016 1.95706 A22 1.86791 0.00001 0.00003 0.00004 0.00007 1.86798 A23 1.91240 -0.00002 -0.00005 -0.00031 -0.00036 1.91204 A24 1.91907 -0.00001 0.00001 -0.00003 -0.00002 1.91905 A25 1.93581 0.00001 -0.00002 0.00013 0.00011 1.93591 A26 1.93515 -0.00001 -0.00001 -0.00005 -0.00006 1.93509 A27 1.93059 0.00000 -0.00004 -0.00007 -0.00011 1.93048 A28 1.88546 0.00000 0.00002 -0.00005 -0.00003 1.88543 A29 1.89138 0.00000 0.00004 0.00007 0.00011 1.89149 A30 1.88373 0.00000 0.00002 -0.00003 -0.00001 1.88372 A31 1.92847 0.00002 -0.00009 0.00011 0.00002 1.92849 A32 1.94423 0.00001 -0.00002 0.00015 0.00012 1.94435 A33 1.91147 -0.00002 0.00001 -0.00016 -0.00015 1.91132 A34 1.89827 -0.00001 0.00002 0.00004 0.00006 1.89833 A35 1.88680 -0.00001 0.00006 -0.00006 0.00000 1.88680 A36 1.89335 0.00000 0.00002 -0.00008 -0.00006 1.89329 A37 2.01140 0.00002 -0.00003 0.00013 0.00011 2.01151 A38 1.92779 -0.00007 -0.00001 -0.00005 -0.00006 1.92773 A39 1.77333 -0.00008 -0.00003 -0.00048 -0.00051 1.77282 D1 0.93873 0.00001 0.00029 0.00160 0.00189 0.94063 D2 -3.10653 0.00001 0.00009 0.00177 0.00186 -3.10468 D3 -1.16262 -0.00002 -0.00002 0.00107 0.00105 -1.16157 D4 -1.15355 0.00001 0.00031 0.00173 0.00203 -1.15152 D5 1.08437 0.00002 0.00010 0.00189 0.00199 1.08636 D6 3.02828 -0.00001 0.00000 0.00119 0.00119 3.02947 D7 3.05518 0.00001 0.00029 0.00163 0.00192 3.05709 D8 -0.99009 0.00002 0.00009 0.00179 0.00188 -0.98821 D9 0.95383 -0.00001 -0.00002 0.00109 0.00107 0.95490 D10 -2.92566 0.00003 0.00065 0.00406 0.00471 -2.92095 D11 1.23405 0.00003 0.00078 0.00428 0.00506 1.23911 D12 -0.84752 0.00002 0.00072 0.00423 0.00496 -0.84257 D13 1.11414 0.00000 0.00084 0.00398 0.00482 1.11896 D14 -1.00934 0.00000 0.00097 0.00420 0.00517 -1.00416 D15 -3.09090 0.00000 0.00091 0.00416 0.00507 -3.08584 D16 -0.81252 -0.00001 0.00083 0.00358 0.00440 -0.80812 D17 -2.93600 -0.00001 0.00096 0.00379 0.00476 -2.93124 D18 1.26562 -0.00002 0.00090 0.00375 0.00465 1.27027 D19 -0.93741 -0.00001 -0.00004 0.00167 0.00163 -0.93577 D20 -3.04949 -0.00002 0.00001 0.00145 0.00146 -3.04803 D21 1.13917 -0.00002 -0.00001 0.00156 0.00155 1.14073 D22 1.31443 -0.00001 -0.00018 0.00165 0.00147 1.31590 D23 -0.79766 -0.00002 -0.00013 0.00142 0.00129 -0.79637 D24 -2.89218 -0.00002 -0.00015 0.00153 0.00138 -2.89079 D25 -2.96734 0.00005 0.00001 0.00274 0.00276 -2.96458 D26 1.20376 0.00004 0.00006 0.00252 0.00258 1.20635 D27 -0.89076 0.00004 0.00004 0.00263 0.00267 -0.88808 D28 0.77854 0.00000 0.00128 0.00269 0.00397 0.78251 D29 -1.38021 0.00001 0.00112 0.00279 0.00391 -1.37629 D30 2.85095 0.00000 0.00117 0.00228 0.00345 2.85440 D31 0.87386 0.00001 -0.00018 0.00185 0.00167 0.87554 D32 -1.15955 0.00001 -0.00022 0.00172 0.00151 -1.15804 D33 2.99777 0.00000 -0.00029 0.00148 0.00119 2.99896 D34 -1.23491 0.00001 -0.00005 0.00202 0.00198 -1.23293 D35 3.01487 0.00000 -0.00009 0.00190 0.00181 3.01668 D36 0.88900 -0.00001 -0.00016 0.00165 0.00149 0.89049 D37 3.02211 0.00000 -0.00008 0.00199 0.00191 3.02402 D38 0.98870 0.00000 -0.00011 0.00186 0.00175 0.99044 D39 -1.13717 -0.00001 -0.00018 0.00161 0.00143 -1.13574 D40 -1.63195 0.00002 0.00010 0.00128 0.00138 -1.63058 D41 0.44695 0.00001 0.00017 0.00133 0.00150 0.44845 D42 2.49177 -0.00001 0.00018 0.00117 0.00135 2.49311 D43 1.01718 0.00001 0.00027 0.00118 0.00145 1.01863 D44 -1.07760 0.00001 0.00026 0.00119 0.00145 -1.07615 D45 3.11640 0.00001 0.00027 0.00130 0.00158 3.11798 D46 3.13819 0.00000 0.00015 0.00091 0.00106 3.13925 D47 1.04341 0.00000 0.00015 0.00092 0.00106 1.04447 D48 -1.04578 0.00001 0.00016 0.00103 0.00119 -1.04459 D49 -1.09659 -0.00001 0.00016 0.00075 0.00092 -1.09568 D50 3.09181 -0.00001 0.00016 0.00076 0.00092 3.09273 D51 1.00262 0.00000 0.00017 0.00088 0.00105 1.00367 D52 1.59025 -0.00004 -0.00113 -0.00402 -0.00516 1.58509 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.012946 0.001800 NO RMS Displacement 0.004042 0.001200 NO Predicted change in Energy=-5.830031D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.123337 0.090530 1.952869 2 6 0 -1.133602 -0.869162 1.445071 3 1 0 -0.423102 -1.531602 1.937359 4 1 0 -2.126574 -1.309379 1.527630 5 6 0 -0.748800 -0.719925 -0.011999 6 6 0 0.599398 0.007397 -0.219513 7 1 0 0.685052 0.269180 -1.277175 8 6 0 1.806436 -0.829255 0.200859 9 1 0 1.736871 -1.815542 -0.255988 10 1 0 1.773401 -0.974868 1.282644 11 6 0 3.123540 -0.175735 -0.195560 12 1 0 3.215205 0.813631 0.247709 13 1 0 3.193464 -0.068093 -1.278961 14 1 0 3.966800 -0.780295 0.136514 15 6 0 -0.802955 -2.039222 -0.765800 16 1 0 -0.207389 -2.793128 -0.256894 17 1 0 -0.433652 -1.930147 -1.785624 18 1 0 -1.832170 -2.392327 -0.807380 19 8 0 -1.804487 0.056636 -0.717632 20 8 0 -2.225784 1.109867 -0.093332 21 8 0 0.686330 1.204755 0.538597 22 8 0 0.266892 2.315664 -0.239029 23 1 0 -0.677754 2.350169 -0.034446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.085806 0.000000 3 H 1.766885 1.089029 0.000000 4 H 1.773995 1.089312 1.766091 0.000000 5 C 2.158199 1.514397 2.136562 2.148528 0.000000 6 C 2.773801 2.557829 2.840092 3.495330 1.545865 7 H 3.706126 3.466115 3.847603 4.273643 2.152889 8 C 3.535409 3.192723 2.911969 4.178446 2.566417 9 H 4.085700 3.468263 3.091419 4.285288 2.727355 10 H 3.158380 2.913456 2.358650 3.921954 2.846506 11 C 4.766823 4.614734 4.355041 5.640765 3.914697 12 H 4.717350 4.814311 4.646753 5.888970 4.258236 13 H 5.394873 5.175477 5.056295 6.141705 4.191840 14 H 5.474210 5.266338 4.804034 6.272506 4.718324 15 C 3.468379 2.523157 2.776516 2.746719 1.520426 16 H 3.746665 2.730604 2.540222 3.011529 2.156680 17 H 4.305244 3.471744 3.744269 3.772133 2.170185 18 H 3.779683 2.807413 3.203111 2.590700 2.145519 19 O 2.756210 2.446319 3.388171 2.647818 1.488435 20 O 2.537987 2.734247 3.788235 2.913780 2.352921 21 O 2.552755 2.904304 3.267265 3.900190 2.463158 22 O 3.418826 3.865320 4.473725 4.689424 3.209046 23 H 3.042028 3.572235 4.361308 4.234555 3.070998 6 7 8 9 10 6 C 0.000000 7 H 1.092938 0.000000 8 C 1.527627 2.156073 0.000000 9 H 2.149019 2.548571 1.089179 0.000000 10 H 2.144669 3.047102 1.092040 1.753698 0.000000 11 C 2.530890 2.704452 1.522826 2.148364 2.155591 12 H 2.776824 3.003892 2.164694 3.058060 2.519646 13 H 2.803088 2.530985 2.166352 2.494337 3.066046 14 H 3.476580 3.724216 2.161876 2.489654 2.482432 15 C 2.540408 2.793634 3.034365 2.600126 3.459275 16 H 2.914660 3.348904 2.849882 2.176194 3.098351 17 H 2.697030 2.519337 3.189996 2.657835 3.898450 18 H 3.466525 3.693337 4.086466 3.657153 4.401993 19 O 2.455445 2.560482 3.829778 4.032292 4.226865 20 O 3.035295 3.252877 4.483921 4.928195 4.715179 21 O 1.419843 2.042628 2.346466 3.295026 2.546780 22 O 2.332174 2.332531 3.529054 4.384974 3.925896 23 H 2.674686 2.780671 4.041697 4.820025 4.335754 11 12 13 14 15 11 C 0.000000 12 H 1.087996 0.000000 13 H 1.090978 1.763131 0.000000 14 H 1.089428 1.765746 1.763193 0.000000 15 C 4.383505 5.031061 4.485537 5.014940 0.000000 16 H 4.236696 4.997748 4.476186 4.650819 1.087225 17 H 4.273158 4.997691 4.108518 4.937687 1.090101 18 H 5.463211 6.071851 5.557108 6.092425 1.088897 19 O 4.961048 5.167420 5.030920 5.893875 2.323361 20 O 5.502590 5.459710 5.671116 6.478707 3.520429 21 O 2.895640 2.575423 3.348041 3.855331 3.800369 22 O 3.790699 3.344484 3.915174 4.838938 4.515207 23 H 4.566835 4.194722 4.731082 5.603652 4.451664 16 17 18 19 20 16 H 0.000000 17 H 1.770013 0.000000 18 H 1.761701 1.768170 0.000000 19 O 3.299114 2.639526 2.450764 0.000000 20 O 4.397049 3.913729 3.595854 1.294812 0.000000 21 O 4.173081 4.060046 4.592766 3.016696 2.981400 22 O 5.130791 4.572705 5.185969 3.102077 2.772834 23 H 5.169548 4.631125 4.941799 2.645102 1.984493 21 22 23 21 O 0.000000 22 O 1.419419 0.000000 23 H 1.871116 0.967161 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 -1.121679 0.113294 1.954020 2 6 0 -1.131231 -0.851764 1.456481 3 1 0 -0.418414 -1.507601 1.954229 4 1 0 -2.123188 -1.292930 1.545889 5 6 0 -0.749872 -0.717317 -0.002933 6 6 0 0.596496 0.010272 -0.221120 7 1 0 0.679362 0.260948 -1.281690 8 6 0 1.806022 -0.819607 0.205484 9 1 0 1.737330 -1.810826 -0.240696 10 1 0 1.775608 -0.953765 1.288826 11 6 0 3.121025 -0.167883 -0.200744 12 1 0 3.211781 0.826312 0.231778 13 1 0 3.188397 -0.071643 -1.285378 14 1 0 3.966144 -0.767301 0.135895 15 6 0 -0.803167 -2.044658 -0.742542 16 1 0 -0.205076 -2.791994 -0.226951 17 1 0 -0.436284 -1.945749 -1.764273 18 1 0 -1.831802 -2.400106 -0.778112 19 8 0 -1.808552 0.049720 -0.714473 20 8 0 -2.230485 1.108745 -0.100487 21 8 0 0.682808 1.215787 0.524023 22 8 0 0.259586 2.317576 -0.264453 23 1 0 -0.684678 2.352491 -0.058182 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6786928 1.1231664 0.8174927 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 619.1210805745 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 619.1048766066 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.61D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p04.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000636 0.000067 -0.000142 Ang= 0.08 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.182037866 A.U. after 13 cycles NFock= 13 Conv=0.73D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000005442 -0.000014640 0.000002084 2 6 -0.000031751 -0.000008514 0.000011506 3 1 0.000010961 0.000015642 0.000024176 4 1 0.000014466 -0.000010304 -0.000003581 5 6 0.000119742 0.000010106 -0.000015411 6 6 -0.000043447 -0.000014932 0.000033228 7 1 0.000009508 -0.000007754 -0.000004859 8 6 -0.000009635 -0.000034769 -0.000014259 9 1 0.000013446 0.000015052 0.000007052 10 1 -0.000009596 -0.000004590 0.000002512 11 6 0.000016422 0.000018517 0.000010071 12 1 0.000008877 0.000001881 -0.000006971 13 1 -0.000000884 0.000002678 0.000002314 14 1 -0.000006759 0.000004511 -0.000004627 15 6 -0.000014062 -0.000025522 -0.000013846 16 1 -0.000012528 -0.000003461 -0.000004402 17 1 0.000002466 -0.000002261 0.000004273 18 1 0.000006901 0.000005568 0.000003748 19 8 -0.000113885 0.000119163 0.000063182 20 8 0.000021321 -0.000073859 -0.000076756 21 8 0.000013239 -0.000002031 -0.000025544 22 8 -0.000011844 0.000000512 0.000031373 23 1 0.000011601 0.000009005 -0.000025263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119742 RMS 0.000032068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000103422 RMS 0.000018608 Search for a local minimum. Step number 11 out of a maximum of 123 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 3 2 5 6 4 7 8 9 10 11 DE= -7.84D-07 DEPred=-5.83D-07 R= 1.35D+00 Trust test= 1.35D+00 RLast= 1.97D-02 DXMaxT set to 1.49D-01 ITU= 0 1 1 1 0 -1 -1 0 -1 1 0 Eigenvalues --- 0.00103 0.00316 0.00324 0.00408 0.00492 Eigenvalues --- 0.00603 0.01569 0.02790 0.03618 0.04046 Eigenvalues --- 0.04504 0.04832 0.05131 0.05515 0.05544 Eigenvalues --- 0.05556 0.05629 0.05735 0.05847 0.06547 Eigenvalues --- 0.07388 0.08235 0.09338 0.12158 0.15813 Eigenvalues --- 0.15860 0.15987 0.16000 0.16000 0.16003 Eigenvalues --- 0.16009 0.16027 0.16329 0.16429 0.16967 Eigenvalues --- 0.17966 0.21376 0.22878 0.24758 0.25383 Eigenvalues --- 0.28302 0.28804 0.29222 0.29321 0.30255 Eigenvalues --- 0.33480 0.33968 0.34027 0.34088 0.34135 Eigenvalues --- 0.34174 0.34252 0.34285 0.34309 0.34364 Eigenvalues --- 0.34756 0.34811 0.37118 0.37967 0.39631 Eigenvalues --- 0.49611 0.50789 0.63771 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-7.73131187D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.18666 0.04990 -0.14697 -0.07509 -0.01449 Iteration 1 RMS(Cart)= 0.00319174 RMS(Int)= 0.00000594 Iteration 2 RMS(Cart)= 0.00000682 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05188 -0.00001 -0.00002 -0.00004 -0.00006 2.05182 R2 2.05797 0.00001 -0.00002 -0.00002 -0.00005 2.05792 R3 2.05850 -0.00001 0.00001 -0.00006 -0.00006 2.05844 R4 2.86180 0.00003 0.00000 0.00014 0.00013 2.86193 R5 2.92126 -0.00001 0.00023 -0.00014 0.00009 2.92135 R6 2.87319 0.00003 -0.00007 0.00014 0.00007 2.87326 R7 2.81274 0.00010 -0.00027 0.00017 -0.00010 2.81264 R8 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R9 2.88680 0.00001 0.00000 0.00006 0.00006 2.88686 R10 2.68311 0.00000 -0.00011 -0.00013 -0.00025 2.68286 R11 2.05825 -0.00002 -0.00002 -0.00008 -0.00010 2.05815 R12 2.06366 0.00000 -0.00001 -0.00002 -0.00003 2.06363 R13 2.87772 0.00003 -0.00008 0.00009 0.00001 2.87773 R14 2.05601 0.00000 -0.00003 -0.00006 -0.00009 2.05592 R15 2.06165 0.00000 -0.00001 -0.00004 -0.00005 2.06160 R16 2.05872 -0.00001 0.00001 -0.00006 -0.00005 2.05867 R17 2.05456 -0.00001 -0.00001 -0.00005 -0.00005 2.05450 R18 2.05999 0.00000 0.00000 -0.00004 -0.00004 2.05996 R19 2.05772 -0.00001 0.00000 -0.00007 -0.00007 2.05765 R20 2.44684 -0.00010 0.00020 -0.00017 0.00003 2.44687 R21 2.68231 0.00000 0.00016 -0.00007 0.00009 2.68240 R22 1.82767 -0.00002 0.00009 -0.00006 0.00003 1.82770 A1 1.89659 -0.00002 -0.00001 -0.00024 -0.00025 1.89634 A2 1.90748 0.00000 0.00007 0.00010 0.00017 1.90765 A3 1.93956 0.00001 -0.00009 -0.00001 -0.00009 1.93947 A4 1.89087 0.00000 0.00007 0.00001 0.00008 1.89095 A5 1.90615 0.00002 0.00002 0.00018 0.00020 1.90635 A6 1.92236 -0.00001 -0.00006 -0.00005 -0.00011 1.92225 A7 1.97918 -0.00001 -0.00008 -0.00009 -0.00018 1.97900 A8 1.96325 0.00000 -0.00013 -0.00007 -0.00021 1.96304 A9 1.90427 0.00000 -0.00014 -0.00028 -0.00042 1.90385 A10 1.95278 0.00001 -0.00002 -0.00004 -0.00006 1.95272 A11 1.88542 0.00002 0.00057 0.00059 0.00116 1.88658 A12 1.76441 -0.00001 -0.00017 -0.00007 -0.00024 1.76418 A13 1.88699 0.00001 -0.00002 0.00011 0.00009 1.88708 A14 1.97630 0.00000 -0.00017 -0.00018 -0.00034 1.97596 A15 1.95896 0.00001 0.00025 0.00010 0.00036 1.95932 A16 1.91299 -0.00001 -0.00006 -0.00019 -0.00025 1.91275 A17 1.88590 0.00000 0.00005 0.00015 0.00020 1.88610 A18 1.84061 -0.00001 -0.00005 0.00000 -0.00004 1.84057 A19 1.90716 0.00001 -0.00008 -0.00005 -0.00013 1.90703 A20 1.89834 0.00000 0.00013 0.00009 0.00021 1.89856 A21 1.95706 -0.00001 0.00002 0.00003 0.00005 1.95711 A22 1.86798 0.00000 0.00005 -0.00002 0.00003 1.86801 A23 1.91204 0.00000 -0.00010 -0.00010 -0.00020 1.91184 A24 1.91905 0.00001 -0.00002 0.00005 0.00004 1.91909 A25 1.93591 0.00002 0.00002 0.00017 0.00019 1.93610 A26 1.93509 0.00000 -0.00001 -0.00004 -0.00005 1.93504 A27 1.93048 0.00000 -0.00008 -0.00007 -0.00014 1.93033 A28 1.88543 -0.00001 0.00001 -0.00006 -0.00005 1.88537 A29 1.89149 0.00000 0.00005 0.00003 0.00008 1.89157 A30 1.88372 0.00000 0.00002 -0.00004 -0.00002 1.88370 A31 1.92849 0.00001 -0.00011 0.00011 0.00001 1.92850 A32 1.94435 0.00000 0.00003 0.00006 0.00009 1.94444 A33 1.91132 -0.00001 -0.00001 -0.00015 -0.00016 1.91116 A34 1.89833 0.00000 0.00005 0.00001 0.00005 1.89838 A35 1.88680 0.00000 0.00006 -0.00004 0.00002 1.88682 A36 1.89329 0.00000 -0.00001 0.00000 -0.00001 1.89328 A37 2.01151 0.00007 -0.00002 0.00035 0.00033 2.01184 A38 1.92773 0.00003 0.00007 0.00006 0.00013 1.92785 A39 1.77282 0.00004 -0.00007 0.00002 -0.00005 1.77278 D1 0.94063 0.00001 0.00080 0.00210 0.00290 0.94353 D2 -3.10468 0.00001 0.00058 0.00190 0.00248 -3.10220 D3 -1.16157 -0.00001 0.00023 0.00161 0.00184 -1.15973 D4 -1.15152 0.00001 0.00086 0.00229 0.00314 -1.14838 D5 1.08636 0.00002 0.00063 0.00209 0.00272 1.08908 D6 3.02947 0.00000 0.00028 0.00180 0.00208 3.03155 D7 3.05709 0.00001 0.00080 0.00219 0.00299 3.06008 D8 -0.98821 0.00002 0.00057 0.00199 0.00256 -0.98565 D9 0.95490 -0.00001 0.00022 0.00170 0.00192 0.95682 D10 -2.92095 -0.00001 0.00138 0.00115 0.00253 -2.91842 D11 1.23911 -0.00001 0.00158 0.00142 0.00301 1.24211 D12 -0.84257 0.00000 0.00158 0.00147 0.00305 -0.83952 D13 1.11896 -0.00001 0.00166 0.00137 0.00303 1.12199 D14 -1.00416 0.00000 0.00186 0.00164 0.00350 -1.00066 D15 -3.08584 0.00000 0.00186 0.00169 0.00354 -3.08229 D16 -0.80812 -0.00001 0.00156 0.00115 0.00270 -0.80541 D17 -2.93124 0.00000 0.00175 0.00142 0.00317 -2.92807 D18 1.27027 0.00000 0.00175 0.00147 0.00322 1.27349 D19 -0.93577 0.00000 0.00071 0.00089 0.00160 -0.93417 D20 -3.04803 0.00000 0.00070 0.00076 0.00147 -3.04657 D21 1.14073 0.00000 0.00071 0.00081 0.00152 1.14225 D22 1.31590 0.00000 0.00046 0.00066 0.00112 1.31702 D23 -0.79637 -0.00001 0.00046 0.00054 0.00099 -0.79537 D24 -2.89079 -0.00001 0.00046 0.00059 0.00105 -2.88974 D25 -2.96458 0.00002 0.00102 0.00129 0.00231 -2.96227 D26 1.20635 0.00001 0.00102 0.00116 0.00218 1.20852 D27 -0.88808 0.00001 0.00102 0.00121 0.00223 -0.88585 D28 0.78251 0.00001 0.00214 0.00375 0.00588 0.78839 D29 -1.37629 0.00001 0.00196 0.00366 0.00563 -1.37067 D30 2.85440 0.00000 0.00184 0.00351 0.00535 2.85975 D31 0.87554 0.00001 0.00101 0.00174 0.00275 0.87828 D32 -1.15804 0.00001 0.00092 0.00174 0.00267 -1.15537 D33 2.99896 0.00001 0.00084 0.00160 0.00244 3.00140 D34 -1.23293 0.00000 0.00119 0.00185 0.00304 -1.22990 D35 3.01668 0.00000 0.00111 0.00185 0.00296 3.01964 D36 0.89049 0.00000 0.00103 0.00170 0.00273 0.89322 D37 3.02402 0.00001 0.00119 0.00176 0.00295 3.02697 D38 0.99044 0.00001 0.00111 0.00176 0.00287 0.99331 D39 -1.13574 0.00001 0.00103 0.00162 0.00264 -1.13310 D40 -1.63058 -0.00002 0.00046 -0.00103 -0.00057 -1.63115 D41 0.44845 0.00000 0.00061 -0.00073 -0.00012 0.44833 D42 2.49311 -0.00002 0.00055 -0.00087 -0.00033 2.49278 D43 1.01863 0.00000 0.00051 0.00075 0.00127 1.01989 D44 -1.07615 0.00000 0.00050 0.00074 0.00124 -1.07491 D45 3.11798 0.00000 0.00054 0.00086 0.00139 3.11937 D46 3.13925 0.00000 0.00036 0.00064 0.00100 3.14025 D47 1.04447 0.00000 0.00035 0.00063 0.00098 1.04545 D48 -1.04459 0.00001 0.00038 0.00074 0.00113 -1.04346 D49 -1.09568 0.00000 0.00035 0.00059 0.00094 -1.09474 D50 3.09273 0.00000 0.00034 0.00058 0.00091 3.09364 D51 1.00367 0.00000 0.00038 0.00069 0.00106 1.00474 D52 1.58509 -0.00002 -0.00189 -0.00251 -0.00440 1.58069 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.012380 0.001800 NO RMS Displacement 0.003192 0.001200 NO Predicted change in Energy=-3.326481D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.127041 0.093073 1.951245 2 6 0 -1.134182 -0.867590 1.445297 3 1 0 -0.421894 -1.526740 1.939358 4 1 0 -2.125797 -1.310738 1.528077 5 6 0 -0.749131 -0.719836 -0.011932 6 6 0 0.599000 0.007636 -0.219726 7 1 0 0.683862 0.270729 -1.277125 8 6 0 1.806064 -0.830295 0.198140 9 1 0 1.736913 -1.814770 -0.262539 10 1 0 1.772707 -0.980089 1.279327 11 6 0 3.123237 -0.175166 -0.195399 12 1 0 3.215316 0.812085 0.252355 13 1 0 3.193000 -0.062535 -1.278276 14 1 0 3.966310 -0.781571 0.133683 15 6 0 -0.802352 -2.040245 -0.763925 16 1 0 -0.207751 -2.793510 -0.253007 17 1 0 -0.431569 -1.932786 -1.783361 18 1 0 -1.831576 -2.393099 -0.806459 19 8 0 -1.805882 0.054451 -0.718360 20 8 0 -2.223993 1.111694 -0.098680 21 8 0 0.687411 1.203692 0.540018 22 8 0 0.268189 2.316207 -0.235511 23 1 0 -0.677056 2.348546 -0.033282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.085776 0.000000 3 H 1.766683 1.089003 0.000000 4 H 1.774055 1.089281 1.766096 0.000000 5 C 2.158171 1.514467 2.136752 2.148489 0.000000 6 C 2.774821 2.557780 2.838692 3.495346 1.545914 7 H 3.705847 3.465924 3.846992 4.273685 2.152998 8 C 3.539646 3.194031 2.912159 4.178408 2.566194 9 H 4.091814 3.472324 3.097056 4.287294 2.728021 10 H 3.164125 2.913795 2.356001 3.920400 2.845127 11 C 4.769162 4.614862 4.353377 5.640236 3.914787 12 H 4.717973 4.812748 4.641699 5.887387 4.258341 13 H 5.395997 5.175951 5.056137 6.141925 4.192382 14 H 5.478207 5.267138 4.803339 6.272011 4.718092 15 C 3.468229 2.523071 2.777800 2.745352 1.520462 16 H 3.746489 2.729775 2.541068 3.008284 2.156695 17 H 4.305237 3.471676 3.744810 3.771336 2.170266 18 H 3.779200 2.807835 3.205822 2.590006 2.145407 19 O 2.754834 2.445967 3.388075 2.648125 1.488383 20 O 2.538323 2.736626 3.789788 2.919616 2.353135 21 O 2.552895 2.903092 3.262509 3.900354 2.463384 22 O 3.416269 3.863719 4.469285 4.690004 3.209748 23 H 3.037761 3.569131 4.355945 4.234035 3.069303 6 7 8 9 10 6 C 0.000000 7 H 1.092938 0.000000 8 C 1.527659 2.155922 0.000000 9 H 2.148916 2.547078 1.089127 0.000000 10 H 2.144842 3.047224 1.092024 1.753661 0.000000 11 C 2.530965 2.705459 1.522830 2.148186 2.155609 12 H 2.777608 3.006765 2.164796 3.057966 2.519460 13 H 2.802551 2.531174 2.166300 2.494441 3.066020 14 H 3.476567 3.724537 2.161756 2.488916 2.482701 15 C 2.540424 2.795140 3.032059 2.598095 3.453945 16 H 2.915196 3.351619 2.848368 2.177095 3.091724 17 H 2.696713 2.521099 3.185723 2.651253 3.891853 18 H 3.466336 3.693905 4.084606 3.655739 4.397494 19 O 2.456478 2.560824 3.830000 4.031521 4.226976 20 O 3.033626 3.248318 4.483390 4.927456 4.716786 21 O 1.419711 2.042655 2.346352 3.294945 2.548204 22 O 2.332206 2.332750 3.528964 4.384387 3.927324 23 H 2.672628 2.777871 4.040355 4.817988 4.336368 11 12 13 14 15 11 C 0.000000 12 H 1.087946 0.000000 13 H 1.090952 1.763035 0.000000 14 H 1.089400 1.765733 1.763137 0.000000 15 C 4.383149 5.030931 4.487620 5.012993 0.000000 16 H 4.237278 4.997308 4.480459 4.649754 1.087196 17 H 4.271709 4.997822 4.109799 4.933730 1.090082 18 H 5.462856 6.071689 5.558822 6.090679 1.088860 19 O 4.962099 5.169983 5.031502 5.894329 2.323123 20 O 5.500749 5.458853 5.666928 6.477522 3.521126 21 O 2.894018 2.574181 3.344772 3.854549 3.800367 22 O 3.789440 3.344541 3.911559 4.838246 4.517073 23 H 4.564826 4.194384 4.726590 5.602352 4.450958 16 17 18 19 20 16 H 0.000000 17 H 1.770006 0.000000 18 H 1.761660 1.768119 0.000000 19 O 3.298705 2.640469 2.449270 0.000000 20 O 4.397688 3.914050 3.597015 1.294829 0.000000 21 O 4.172269 4.060505 4.592951 3.020063 2.982059 22 O 5.131864 4.575963 5.187731 3.106517 2.771379 23 H 5.168101 4.631721 4.941044 2.646970 1.981690 21 22 23 21 O 0.000000 22 O 1.419465 0.000000 23 H 1.871132 0.967176 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 -1.124809 0.117294 1.952852 2 6 0 -1.131811 -0.848949 1.457641 3 1 0 -0.417307 -1.501530 1.957191 4 1 0 -2.122560 -1.292581 1.547865 5 6 0 -0.750659 -0.716862 -0.002115 6 6 0 0.595869 0.010200 -0.221413 7 1 0 0.677673 0.261634 -1.281886 8 6 0 1.805218 -0.821284 0.202678 9 1 0 1.736355 -1.810922 -0.246845 10 1 0 1.774812 -0.959086 1.285546 11 6 0 3.120426 -0.168672 -0.201470 12 1 0 3.212180 0.823633 0.235040 13 1 0 3.187288 -0.067995 -1.285707 14 1 0 3.965220 -0.770158 0.132193 15 6 0 -0.803834 -2.045632 -0.739236 16 1 0 -0.206835 -2.792305 -0.221485 17 1 0 -0.435785 -1.948987 -1.760744 18 1 0 -1.832641 -2.400425 -0.775227 19 8 0 -1.810331 0.047989 -0.714424 20 8 0 -2.228433 1.111456 -0.105482 21 8 0 0.684436 1.214763 0.524752 22 8 0 0.261618 2.317972 -0.262036 23 1 0 -0.683160 2.351193 -0.057777 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6782869 1.1233705 0.8174226 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 619.1142027516 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 619.0979952850 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.61D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p04.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000246 -0.000036 0.000284 Ang= 0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.182038226 A.U. after 13 cycles NFock= 13 Conv=0.65D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000684 0.000015351 0.000007731 2 6 -0.000041055 -0.000000437 -0.000020186 3 1 0.000011976 0.000001673 0.000025198 4 1 -0.000006359 -0.000015624 0.000005914 5 6 0.000159305 -0.000028320 0.000048111 6 6 -0.000030418 -0.000050480 0.000004683 7 1 0.000004840 0.000006215 -0.000012201 8 6 0.000012890 -0.000022842 -0.000027997 9 1 0.000011417 -0.000008127 0.000001898 10 1 0.000000022 -0.000003229 0.000014424 11 6 0.000003073 0.000003200 0.000007839 12 1 0.000006134 0.000018907 0.000003466 13 1 0.000001285 0.000003984 -0.000016976 14 1 0.000010991 -0.000002869 0.000002857 15 6 -0.000031534 0.000003580 -0.000012414 16 1 -0.000002893 -0.000008982 0.000006641 17 1 0.000006453 0.000000212 -0.000008705 18 1 -0.000014122 -0.000008606 0.000000784 19 8 -0.000117213 0.000154471 0.000021130 20 8 0.000038300 -0.000105961 -0.000058511 21 8 -0.000045216 0.000078108 -0.000026458 22 8 0.000039882 -0.000036371 0.000033330 23 1 -0.000018440 0.000006145 -0.000000558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000159305 RMS 0.000039491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000126305 RMS 0.000020697 Search for a local minimum. Step number 12 out of a maximum of 123 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 3 2 5 6 4 7 8 9 10 11 12 DE= -3.59D-07 DEPred=-3.33D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 1.92D-02 DXMaxT set to 1.49D-01 ITU= 0 0 1 1 1 0 -1 -1 0 -1 1 0 Eigenvalues --- 0.00075 0.00314 0.00323 0.00408 0.00473 Eigenvalues --- 0.00641 0.01726 0.02806 0.03611 0.04216 Eigenvalues --- 0.04551 0.04833 0.05215 0.05513 0.05542 Eigenvalues --- 0.05559 0.05624 0.05738 0.05840 0.06555 Eigenvalues --- 0.07335 0.08242 0.09179 0.12151 0.15763 Eigenvalues --- 0.15875 0.15994 0.16000 0.16003 0.16007 Eigenvalues --- 0.16028 0.16082 0.16302 0.16368 0.16963 Eigenvalues --- 0.18101 0.21377 0.22788 0.25087 0.25708 Eigenvalues --- 0.28553 0.28804 0.29267 0.29784 0.30493 Eigenvalues --- 0.33638 0.33974 0.34034 0.34113 0.34136 Eigenvalues --- 0.34231 0.34273 0.34285 0.34348 0.34364 Eigenvalues --- 0.34727 0.35015 0.36831 0.37170 0.42025 Eigenvalues --- 0.50364 0.51003 0.64497 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-7.60906646D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.24745 -0.13062 -0.25387 0.11644 0.02060 Iteration 1 RMS(Cart)= 0.00210976 RMS(Int)= 0.00000213 Iteration 2 RMS(Cart)= 0.00000245 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05182 0.00002 0.00000 0.00002 0.00002 2.05184 R2 2.05792 0.00002 -0.00002 0.00003 0.00002 2.05794 R3 2.05844 0.00001 -0.00002 0.00003 0.00001 2.05845 R4 2.86193 0.00003 0.00008 0.00001 0.00009 2.86202 R5 2.92135 0.00000 0.00003 -0.00007 -0.00003 2.92132 R6 2.87326 0.00002 0.00010 -0.00007 0.00002 2.87328 R7 2.81264 0.00010 -0.00005 0.00028 0.00023 2.81287 R8 2.06535 0.00001 0.00001 0.00001 0.00002 2.06537 R9 2.88686 0.00004 0.00006 0.00010 0.00015 2.88701 R10 2.68286 0.00004 -0.00009 0.00009 0.00000 2.68286 R11 2.05815 0.00001 -0.00004 0.00003 -0.00001 2.05814 R12 2.06363 0.00001 0.00000 0.00002 0.00002 2.06364 R13 2.87773 0.00003 0.00004 0.00000 0.00005 2.87778 R14 2.05592 0.00002 -0.00002 0.00002 -0.00001 2.05592 R15 2.06160 0.00002 -0.00001 0.00003 0.00002 2.06162 R16 2.05867 0.00001 -0.00002 0.00003 0.00001 2.05868 R17 2.05450 0.00001 -0.00002 0.00003 0.00000 2.05451 R18 2.05996 0.00001 -0.00001 0.00001 0.00001 2.05996 R19 2.05765 0.00002 -0.00002 0.00004 0.00001 2.05766 R20 2.44687 -0.00013 -0.00004 -0.00009 -0.00013 2.44674 R21 2.68240 -0.00005 -0.00008 0.00005 -0.00003 2.68237 R22 1.82770 0.00002 -0.00001 0.00005 0.00005 1.82775 A1 1.89634 -0.00001 -0.00009 -0.00009 -0.00018 1.89616 A2 1.90765 0.00000 0.00003 0.00007 0.00010 1.90776 A3 1.93947 -0.00001 0.00000 -0.00013 -0.00013 1.93933 A4 1.89095 -0.00001 0.00000 0.00001 0.00002 1.89096 A5 1.90635 0.00002 0.00007 0.00014 0.00021 1.90656 A6 1.92225 0.00000 -0.00002 0.00000 -0.00002 1.92224 A7 1.97900 0.00001 -0.00006 0.00018 0.00012 1.97913 A8 1.96304 -0.00001 0.00000 -0.00004 -0.00004 1.96300 A9 1.90385 -0.00001 -0.00021 -0.00024 -0.00045 1.90339 A10 1.95272 0.00002 0.00005 0.00015 0.00020 1.95292 A11 1.88658 0.00000 0.00026 0.00013 0.00040 1.88698 A12 1.76418 -0.00001 -0.00004 -0.00023 -0.00027 1.76390 A13 1.88708 0.00000 0.00001 0.00000 0.00002 1.88709 A14 1.97596 0.00005 0.00001 0.00007 0.00008 1.97604 A15 1.95932 -0.00003 0.00003 -0.00005 -0.00003 1.95929 A16 1.91275 -0.00002 -0.00007 -0.00016 -0.00023 1.91252 A17 1.88610 0.00001 0.00006 -0.00009 -0.00003 1.88607 A18 1.84057 0.00000 -0.00004 0.00021 0.00017 1.84074 A19 1.90703 0.00001 -0.00001 0.00004 0.00003 1.90706 A20 1.89856 0.00000 0.00005 0.00008 0.00013 1.89869 A21 1.95711 -0.00002 0.00003 -0.00006 -0.00003 1.95708 A22 1.86801 0.00000 -0.00001 0.00001 0.00000 1.86801 A23 1.91184 0.00000 -0.00006 -0.00005 -0.00011 1.91173 A24 1.91909 0.00000 0.00000 -0.00002 -0.00002 1.91907 A25 1.93610 0.00001 0.00007 0.00004 0.00011 1.93621 A26 1.93504 0.00000 -0.00001 -0.00002 -0.00003 1.93500 A27 1.93033 0.00000 -0.00002 -0.00005 -0.00006 1.93027 A28 1.88537 0.00000 -0.00003 -0.00001 -0.00004 1.88533 A29 1.89157 0.00000 0.00001 0.00003 0.00004 1.89161 A30 1.88370 0.00000 -0.00002 0.00001 -0.00001 1.88369 A31 1.92850 0.00000 0.00006 -0.00012 -0.00005 1.92845 A32 1.94444 0.00000 0.00005 -0.00002 0.00003 1.94448 A33 1.91116 0.00000 -0.00007 0.00002 -0.00005 1.91111 A34 1.89838 0.00000 0.00001 0.00004 0.00005 1.89843 A35 1.88682 -0.00001 -0.00004 0.00003 0.00000 1.88682 A36 1.89328 0.00000 -0.00002 0.00005 0.00003 1.89331 A37 2.01184 0.00000 0.00012 -0.00007 0.00005 2.01189 A38 1.92785 0.00003 0.00002 0.00011 0.00013 1.92799 A39 1.77278 0.00001 -0.00006 0.00006 0.00000 1.77278 D1 0.94353 -0.00001 0.00073 0.00136 0.00208 0.94562 D2 -3.10220 0.00002 0.00075 0.00168 0.00243 -3.09976 D3 -1.15973 0.00000 0.00058 0.00124 0.00182 -1.15791 D4 -1.14838 0.00000 0.00079 0.00146 0.00226 -1.14612 D5 1.08908 0.00002 0.00082 0.00179 0.00261 1.09169 D6 3.03155 0.00000 0.00064 0.00135 0.00199 3.03354 D7 3.06008 -0.00001 0.00076 0.00136 0.00212 3.06220 D8 -0.98565 0.00002 0.00078 0.00169 0.00247 -0.98318 D9 0.95682 0.00000 0.00061 0.00124 0.00185 0.95867 D10 -2.91842 0.00001 0.00078 0.00148 0.00226 -2.91616 D11 1.24211 0.00001 0.00085 0.00164 0.00249 1.24460 D12 -0.83952 0.00000 0.00088 0.00135 0.00222 -0.83729 D13 1.12199 0.00000 0.00078 0.00126 0.00204 1.12403 D14 -1.00066 0.00000 0.00086 0.00141 0.00227 -0.99840 D15 -3.08229 -0.00001 0.00088 0.00112 0.00200 -3.08029 D16 -0.80541 0.00000 0.00066 0.00139 0.00205 -0.80337 D17 -2.92807 0.00000 0.00073 0.00154 0.00227 -2.92579 D18 1.27349 -0.00001 0.00076 0.00125 0.00201 1.27550 D19 -0.93417 -0.00001 0.00056 0.00015 0.00071 -0.93346 D20 -3.04657 -0.00001 0.00047 0.00019 0.00067 -3.04590 D21 1.14225 -0.00001 0.00051 0.00013 0.00064 1.14289 D22 1.31702 0.00001 0.00052 0.00049 0.00102 1.31803 D23 -0.79537 0.00001 0.00044 0.00053 0.00097 -0.79440 D24 -2.88974 0.00001 0.00048 0.00047 0.00095 -2.88879 D25 -2.96227 0.00001 0.00082 0.00058 0.00141 -2.96086 D26 1.20852 0.00001 0.00074 0.00062 0.00136 1.20989 D27 -0.88585 0.00001 0.00078 0.00056 0.00134 -0.88451 D28 0.78839 0.00000 0.00106 0.00135 0.00242 0.79081 D29 -1.37067 0.00000 0.00110 0.00120 0.00230 -1.36837 D30 2.85975 -0.00001 0.00096 0.00109 0.00204 2.86180 D31 0.87828 0.00001 0.00087 0.00063 0.00151 0.87979 D32 -1.15537 0.00001 0.00086 0.00055 0.00141 -1.15396 D33 3.00140 0.00001 0.00081 0.00056 0.00137 3.00277 D34 -1.22990 0.00000 0.00090 0.00070 0.00160 -1.22830 D35 3.01964 -0.00001 0.00089 0.00061 0.00150 3.02114 D36 0.89322 0.00000 0.00083 0.00063 0.00146 0.89468 D37 3.02697 0.00000 0.00088 0.00076 0.00165 3.02861 D38 0.99331 0.00000 0.00087 0.00068 0.00155 0.99486 D39 -1.13310 0.00000 0.00082 0.00069 0.00151 -1.13159 D40 -1.63115 0.00001 -0.00006 -0.00042 -0.00048 -1.63163 D41 0.44833 -0.00001 0.00001 -0.00051 -0.00049 0.44784 D42 2.49278 -0.00003 -0.00006 -0.00063 -0.00068 2.49210 D43 1.01989 -0.00001 0.00031 0.00027 0.00058 1.02047 D44 -1.07491 0.00000 0.00031 0.00027 0.00059 -1.07432 D45 3.11937 0.00000 0.00036 0.00030 0.00066 3.12002 D46 3.14025 0.00000 0.00027 0.00025 0.00052 3.14077 D47 1.04545 0.00000 0.00027 0.00025 0.00052 1.04597 D48 -1.04346 0.00000 0.00031 0.00028 0.00059 -1.04286 D49 -1.09474 0.00000 0.00023 0.00022 0.00045 -1.09429 D50 3.09364 0.00000 0.00023 0.00022 0.00045 3.09410 D51 1.00474 0.00000 0.00027 0.00025 0.00052 1.00526 D52 1.58069 0.00000 -0.00099 -0.00103 -0.00202 1.57867 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.007758 0.001800 NO RMS Displacement 0.002110 0.001200 NO Predicted change in Energy=-1.353682D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.130362 0.095015 1.949828 2 6 0 -1.135054 -0.866458 1.445370 3 1 0 -0.421746 -1.523195 1.941189 4 1 0 -2.125766 -1.311667 1.527975 5 6 0 -0.749142 -0.719950 -0.011805 6 6 0 0.598962 0.007524 -0.219632 7 1 0 0.683272 0.271686 -1.276820 8 6 0 1.806300 -0.831078 0.196386 9 1 0 1.737533 -1.814469 -0.266644 10 1 0 1.773040 -0.983470 1.277221 11 6 0 3.123310 -0.174649 -0.195628 12 1 0 3.215448 0.811374 0.254807 13 1 0 3.192779 -0.058995 -1.278217 14 1 0 3.966505 -0.781930 0.131533 15 6 0 -0.802190 -2.040999 -0.762706 16 1 0 -0.208579 -2.794097 -0.250389 17 1 0 -0.430196 -1.934658 -1.781822 18 1 0 -1.831566 -2.393331 -0.806056 19 8 0 -1.806209 0.053329 -0.719125 20 8 0 -2.223036 1.112317 -0.101714 21 8 0 0.687933 1.202817 0.541245 22 8 0 0.269064 2.316337 -0.233005 23 1 0 -0.676515 2.347693 -0.032068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.085785 0.000000 3 H 1.766582 1.089013 0.000000 4 H 1.774131 1.089286 1.766118 0.000000 5 C 2.158124 1.514514 2.136955 2.148522 0.000000 6 C 2.775748 2.557908 2.837974 3.495503 1.545896 7 H 3.705636 3.465834 3.846849 4.273707 2.153001 8 C 3.543472 3.195744 2.913341 4.179144 2.566316 9 H 4.096791 3.475842 3.101911 4.289353 2.728822 10 H 3.169427 2.915301 2.355683 3.920622 2.844720 11 C 4.771732 4.615750 4.353388 5.640605 3.914975 12 H 4.719357 4.812425 4.639319 5.887005 4.258404 13 H 5.397550 5.176878 5.057000 6.142542 4.192780 14 H 5.482087 5.268702 4.804277 6.272673 4.718232 15 C 3.468154 2.523083 2.779192 2.744267 1.520473 16 H 3.746679 2.729423 2.542370 3.005958 2.156668 17 H 4.305232 3.471693 3.745689 3.770654 2.170301 18 H 3.778684 2.808094 3.208128 2.589257 2.145386 19 O 2.753511 2.445710 3.388132 2.648545 1.488507 20 O 2.537256 2.737284 3.789990 2.922507 2.353221 21 O 2.552945 2.902176 3.259198 3.900406 2.463347 22 O 3.414297 3.862470 4.466133 4.690274 3.210095 23 H 3.034543 3.567051 4.352290 4.233790 3.068570 6 7 8 9 10 6 C 0.000000 7 H 1.092948 0.000000 8 C 1.527741 2.155833 0.000000 9 H 2.149003 2.546363 1.089120 0.000000 10 H 2.145017 3.047316 1.092032 1.753665 0.000000 11 C 2.531027 2.705916 1.522856 2.148123 2.155622 12 H 2.777997 3.008166 2.164892 3.057972 2.519392 13 H 2.802305 2.531201 2.166307 2.494536 3.066036 14 H 3.476622 3.724672 2.161736 2.488573 2.482842 15 C 2.540591 2.796322 3.031169 2.597611 3.451301 16 H 2.915845 3.353801 2.848296 2.178827 3.088491 17 H 2.696604 2.522457 3.183255 2.647501 3.888027 18 H 3.466333 3.694366 4.084066 3.655751 4.395558 19 O 2.456916 2.560511 3.830216 4.031316 4.227454 20 O 3.032844 3.245638 4.483436 4.927412 4.718305 21 O 1.419709 2.042642 2.346573 3.295203 2.549308 22 O 2.332300 2.332749 3.528978 4.384186 3.928288 23 H 2.671781 2.776371 4.039944 4.817286 4.337188 11 12 13 14 15 11 C 0.000000 12 H 1.087944 0.000000 13 H 1.090962 1.763013 0.000000 14 H 1.089405 1.765758 1.763145 0.000000 15 C 4.383422 5.031180 4.489306 5.012521 0.000000 16 H 4.238631 4.997860 4.484022 4.650377 1.087197 17 H 4.270955 4.997927 4.110679 4.931601 1.090085 18 H 5.463147 6.071895 5.560225 6.090428 1.088868 19 O 4.962477 5.171094 5.031409 5.894531 2.322965 20 O 5.499866 5.458460 5.664556 6.477113 3.521239 21 O 2.893347 2.573637 3.343182 3.854364 3.800407 22 O 3.788552 3.344256 3.909319 4.837686 4.518246 23 H 4.563730 4.194038 4.724031 5.601691 4.450870 16 17 18 19 20 16 H 0.000000 17 H 1.770039 0.000000 18 H 1.761665 1.768145 0.000000 19 O 3.298480 2.640990 2.448335 0.000000 20 O 4.397751 3.914217 3.597071 1.294758 0.000000 21 O 4.172019 4.060862 4.592970 3.021688 2.982503 22 O 5.132736 4.578073 5.188642 3.108742 2.770824 23 H 5.167653 4.632585 4.940700 2.648087 1.980589 21 22 23 21 O 0.000000 22 O 1.419450 0.000000 23 H 1.871135 0.967202 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 -1.128011 0.120645 1.951533 2 6 0 -1.132972 -0.846613 1.458262 3 1 0 -0.417627 -1.496792 1.959758 4 1 0 -2.122968 -1.291903 1.548654 5 6 0 -0.751080 -0.716586 -0.001533 6 6 0 0.595661 0.009884 -0.221359 7 1 0 0.676880 0.261867 -1.281757 8 6 0 1.805026 -0.822539 0.201134 9 1 0 1.736123 -1.811304 -0.250287 10 1 0 1.774795 -0.962432 1.283747 11 6 0 3.120265 -0.169278 -0.201959 12 1 0 3.212502 0.821997 0.236776 13 1 0 3.186741 -0.066103 -1.285995 14 1 0 3.964995 -0.771819 0.129973 15 6 0 -0.804650 -2.046305 -0.736936 16 1 0 -0.208852 -2.792775 -0.217509 17 1 0 -0.435474 -1.951380 -1.758201 18 1 0 -1.833747 -2.400225 -0.773463 19 8 0 -1.810872 0.047305 -0.714952 20 8 0 -2.227238 1.112927 -0.108744 21 8 0 0.685321 1.214009 0.525379 22 8 0 0.263171 2.318029 -0.260602 23 1 0 -0.681908 2.350693 -0.057529 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6781567 1.1233541 0.8173513 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 619.1013526456 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 619.0851439983 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.61D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p04.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000204 0.000034 0.000223 Ang= 0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.182038429 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000831 0.000008264 0.000005864 2 6 -0.000012105 0.000003040 -0.000020114 3 1 0.000012891 -0.000001049 0.000011648 4 1 -0.000005179 -0.000009477 0.000003722 5 6 0.000097332 -0.000055129 0.000057675 6 6 -0.000013786 -0.000045679 -0.000020513 7 1 -0.000001199 0.000003225 -0.000011916 8 6 0.000000016 0.000007470 -0.000013699 9 1 -0.000005527 -0.000009201 -0.000002097 10 1 -0.000001358 -0.000004458 0.000013328 11 6 -0.000001630 -0.000000618 0.000000996 12 1 0.000001861 0.000013814 0.000003976 13 1 0.000001654 0.000002524 -0.000011666 14 1 0.000009310 -0.000000559 0.000002760 15 6 -0.000010916 0.000005922 -0.000002007 16 1 0.000007999 -0.000009549 0.000006315 17 1 0.000004220 -0.000002654 -0.000007452 18 1 -0.000006625 -0.000005452 0.000001778 19 8 -0.000074231 0.000127288 0.000001339 20 8 0.000012512 -0.000053566 -0.000041078 21 8 -0.000041853 0.000070899 -0.000006539 22 8 0.000043000 -0.000045825 0.000023017 23 1 -0.000015553 0.000000770 0.000004661 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127288 RMS 0.000029317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000101345 RMS 0.000014960 Search for a local minimum. Step number 13 out of a maximum of 123 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 3 2 5 6 4 7 8 9 10 11 12 13 DE= -2.03D-07 DEPred=-1.35D-07 R= 1.50D+00 Trust test= 1.50D+00 RLast= 1.19D-02 DXMaxT set to 1.49D-01 ITU= 0 0 0 1 1 1 0 -1 -1 0 -1 1 0 Eigenvalues --- 0.00063 0.00316 0.00323 0.00385 0.00459 Eigenvalues --- 0.00626 0.01645 0.02741 0.03616 0.04246 Eigenvalues --- 0.04512 0.04834 0.05280 0.05511 0.05554 Eigenvalues --- 0.05573 0.05621 0.05732 0.05826 0.06560 Eigenvalues --- 0.07478 0.08337 0.09182 0.12195 0.15820 Eigenvalues --- 0.15887 0.15993 0.16000 0.16005 0.16008 Eigenvalues --- 0.16037 0.16060 0.16352 0.16578 0.16944 Eigenvalues --- 0.17955 0.21444 0.22606 0.25040 0.26646 Eigenvalues --- 0.28627 0.28743 0.29268 0.29775 0.30733 Eigenvalues --- 0.33614 0.33977 0.34032 0.34118 0.34137 Eigenvalues --- 0.34243 0.34284 0.34292 0.34332 0.34376 Eigenvalues --- 0.34646 0.34846 0.35613 0.38762 0.40164 Eigenvalues --- 0.51109 0.51597 0.59724 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-4.54528980D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.73814 -0.65679 -0.25198 0.16729 0.00335 Iteration 1 RMS(Cart)= 0.00197282 RMS(Int)= 0.00000190 Iteration 2 RMS(Cart)= 0.00000220 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05184 0.00001 0.00002 0.00001 0.00002 2.05186 R2 2.05794 0.00001 0.00003 0.00000 0.00004 2.05797 R3 2.05845 0.00001 0.00002 0.00000 0.00002 2.05847 R4 2.86202 0.00000 0.00008 -0.00007 0.00000 2.86202 R5 2.92132 -0.00002 -0.00006 -0.00009 -0.00016 2.92116 R6 2.87328 0.00001 0.00001 0.00001 0.00003 2.87330 R7 2.81287 0.00010 0.00026 0.00030 0.00056 2.81343 R8 2.06537 0.00001 0.00003 0.00000 0.00003 2.06540 R9 2.88701 0.00000 0.00010 -0.00004 0.00006 2.88707 R10 2.68286 0.00003 0.00005 0.00004 0.00008 2.68294 R11 2.05814 0.00001 0.00001 0.00000 0.00001 2.05815 R12 2.06364 0.00001 0.00003 0.00002 0.00004 2.06368 R13 2.87778 0.00002 0.00005 0.00000 0.00006 2.87784 R14 2.05592 0.00001 0.00002 0.00000 0.00002 2.05593 R15 2.06162 0.00001 0.00003 0.00000 0.00003 2.06165 R16 2.05868 0.00001 0.00002 0.00001 0.00002 2.05870 R17 2.05451 0.00001 0.00002 0.00002 0.00004 2.05454 R18 2.05996 0.00001 0.00001 0.00000 0.00002 2.05998 R19 2.05766 0.00001 0.00002 -0.00001 0.00001 2.05767 R20 2.44674 -0.00007 -0.00013 -0.00003 -0.00017 2.44657 R21 2.68237 -0.00006 -0.00003 -0.00014 -0.00017 2.68221 R22 1.82775 0.00002 0.00003 0.00002 0.00006 1.82780 A1 1.89616 0.00000 -0.00014 -0.00004 -0.00017 1.89599 A2 1.90776 0.00000 0.00006 0.00004 0.00011 1.90786 A3 1.93933 0.00000 -0.00008 -0.00001 -0.00010 1.93924 A4 1.89096 0.00000 0.00000 0.00003 0.00003 1.89099 A5 1.90656 0.00000 0.00015 -0.00003 0.00012 1.90668 A6 1.92224 0.00000 0.00000 0.00001 0.00001 1.92225 A7 1.97913 0.00001 0.00010 0.00000 0.00010 1.97923 A8 1.96300 -0.00001 -0.00004 0.00001 -0.00003 1.96297 A9 1.90339 0.00000 -0.00023 -0.00010 -0.00033 1.90306 A10 1.95292 0.00001 0.00013 0.00005 0.00018 1.95310 A11 1.88698 -0.00001 0.00018 -0.00004 0.00014 1.88712 A12 1.76390 0.00001 -0.00018 0.00008 -0.00009 1.76381 A13 1.88709 0.00000 0.00003 0.00003 0.00007 1.88716 A14 1.97604 0.00002 0.00005 0.00005 0.00010 1.97615 A15 1.95929 -0.00002 -0.00003 -0.00012 -0.00015 1.95915 A16 1.91252 -0.00001 -0.00016 0.00001 -0.00015 1.91237 A17 1.88607 0.00000 -0.00003 0.00002 0.00000 1.88607 A18 1.84074 0.00000 0.00012 0.00000 0.00012 1.84087 A19 1.90706 0.00000 0.00004 -0.00009 -0.00005 1.90701 A20 1.89869 0.00000 0.00006 0.00006 0.00012 1.89880 A21 1.95708 -0.00001 -0.00005 -0.00001 -0.00005 1.95703 A22 1.86801 0.00000 -0.00001 -0.00001 -0.00001 1.86800 A23 1.91173 0.00001 -0.00003 0.00003 -0.00001 1.91173 A24 1.91907 0.00000 -0.00001 0.00001 0.00000 1.91907 A25 1.93621 0.00000 0.00008 -0.00003 0.00005 1.93625 A26 1.93500 0.00000 -0.00002 0.00000 -0.00002 1.93499 A27 1.93027 0.00000 -0.00004 0.00004 0.00000 1.93026 A28 1.88533 0.00000 -0.00003 -0.00001 -0.00004 1.88529 A29 1.89161 0.00000 0.00001 0.00000 0.00001 1.89162 A30 1.88369 0.00000 0.00000 0.00000 0.00000 1.88369 A31 1.92845 0.00000 -0.00004 -0.00002 -0.00006 1.92838 A32 1.94448 0.00000 0.00001 0.00004 0.00006 1.94453 A33 1.91111 0.00000 -0.00002 0.00000 -0.00002 1.91109 A34 1.89843 0.00000 0.00003 -0.00002 0.00000 1.89843 A35 1.88682 0.00000 0.00000 0.00000 0.00000 1.88681 A36 1.89331 0.00000 0.00003 0.00000 0.00003 1.89335 A37 2.01189 0.00003 0.00005 0.00018 0.00023 2.01212 A38 1.92799 0.00000 0.00012 -0.00008 0.00004 1.92803 A39 1.77278 0.00000 0.00008 -0.00016 -0.00008 1.77269 D1 0.94562 0.00000 0.00145 0.00074 0.00218 0.94780 D2 -3.09976 0.00000 0.00168 0.00081 0.00249 -3.09727 D3 -1.15791 0.00001 0.00131 0.00086 0.00217 -1.15574 D4 -1.14612 0.00000 0.00157 0.00081 0.00238 -1.14374 D5 1.09169 0.00001 0.00180 0.00088 0.00269 1.09437 D6 3.03354 0.00001 0.00144 0.00093 0.00237 3.03591 D7 3.06220 0.00000 0.00147 0.00079 0.00226 3.06446 D8 -0.98318 0.00000 0.00171 0.00086 0.00257 -0.98061 D9 0.95867 0.00001 0.00134 0.00091 0.00225 0.96092 D10 -2.91616 0.00000 0.00106 0.00112 0.00218 -2.91398 D11 1.24460 0.00000 0.00120 0.00105 0.00226 1.24686 D12 -0.83729 0.00000 0.00103 0.00110 0.00213 -0.83516 D13 1.12403 0.00000 0.00091 0.00106 0.00198 1.12601 D14 -0.99840 0.00000 0.00106 0.00100 0.00205 -0.99634 D15 -3.08029 0.00000 0.00088 0.00104 0.00193 -3.07836 D16 -0.80337 0.00000 0.00096 0.00096 0.00193 -0.80144 D17 -2.92579 0.00000 0.00111 0.00090 0.00200 -2.92379 D18 1.27550 0.00000 0.00093 0.00094 0.00188 1.27737 D19 -0.93346 0.00000 0.00038 -0.00009 0.00028 -0.93318 D20 -3.04590 0.00000 0.00036 -0.00008 0.00028 -3.04561 D21 1.14289 0.00000 0.00034 -0.00011 0.00022 1.14312 D22 1.31803 0.00001 0.00060 -0.00004 0.00055 1.31858 D23 -0.79440 0.00001 0.00058 -0.00003 0.00055 -0.79385 D24 -2.88879 0.00000 0.00055 -0.00006 0.00049 -2.88830 D25 -2.96086 0.00000 0.00076 -0.00003 0.00073 -2.96013 D26 1.20989 0.00000 0.00074 -0.00001 0.00073 1.21062 D27 -0.88451 -0.00001 0.00072 -0.00004 0.00067 -0.88383 D28 0.79081 0.00000 0.00157 0.00054 0.00211 0.79292 D29 -1.36837 0.00000 0.00147 0.00063 0.00210 -1.36628 D30 2.86180 0.00000 0.00134 0.00055 0.00189 2.86369 D31 0.87979 0.00000 0.00106 0.00038 0.00144 0.88123 D32 -1.15396 0.00001 0.00101 0.00040 0.00141 -1.15255 D33 3.00277 0.00001 0.00101 0.00035 0.00137 3.00413 D34 -1.22830 0.00000 0.00109 0.00030 0.00139 -1.22691 D35 3.02114 0.00000 0.00104 0.00032 0.00137 3.02250 D36 0.89468 0.00000 0.00105 0.00027 0.00132 0.89600 D37 3.02861 0.00000 0.00113 0.00027 0.00140 3.03002 D38 0.99486 0.00000 0.00109 0.00029 0.00138 0.99624 D39 -1.13159 0.00000 0.00109 0.00024 0.00133 -1.13026 D40 -1.63163 0.00000 -0.00064 -0.00053 -0.00117 -1.63279 D41 0.44784 -0.00001 -0.00063 -0.00054 -0.00118 0.44666 D42 2.49210 -0.00001 -0.00076 -0.00053 -0.00129 2.49081 D43 1.02047 0.00000 0.00028 -0.00001 0.00027 1.02075 D44 -1.07432 0.00000 0.00028 0.00002 0.00030 -1.07402 D45 3.12002 0.00000 0.00032 0.00000 0.00032 3.12034 D46 3.14077 0.00000 0.00028 -0.00010 0.00018 3.14095 D47 1.04597 0.00000 0.00028 -0.00007 0.00021 1.04618 D48 -1.04286 0.00000 0.00032 -0.00010 0.00022 -1.04264 D49 -1.09429 0.00000 0.00025 -0.00009 0.00016 -1.09413 D50 3.09410 0.00000 0.00025 -0.00006 0.00019 3.09429 D51 1.00526 0.00000 0.00029 -0.00008 0.00021 1.00546 D52 1.57867 0.00000 -0.00095 -0.00044 -0.00139 1.57728 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.007303 0.001800 NO RMS Displacement 0.001973 0.001200 NO Predicted change in Energy=-1.042651D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.133629 0.096712 1.948494 2 6 0 -1.135821 -0.865519 1.445441 3 1 0 -0.421335 -1.519804 1.942847 4 1 0 -2.125562 -1.312922 1.527964 5 6 0 -0.749188 -0.720148 -0.011659 6 6 0 0.598822 0.007306 -0.219545 7 1 0 0.682595 0.272579 -1.276513 8 6 0 1.806421 -0.831837 0.194742 9 1 0 1.737987 -1.814208 -0.270509 10 1 0 1.773216 -0.986696 1.275251 11 6 0 3.123238 -0.174074 -0.195794 12 1 0 3.215172 0.810901 0.256990 13 1 0 3.192565 -0.055771 -1.278122 14 1 0 3.966637 -0.781932 0.129806 15 6 0 -0.802080 -2.041778 -0.761576 16 1 0 -0.209030 -2.794617 -0.248189 17 1 0 -0.429328 -1.936397 -1.780525 18 1 0 -1.831534 -2.393857 -0.805328 19 8 0 -1.806484 0.052568 -0.719877 20 8 0 -2.222123 1.113190 -0.104659 21 8 0 0.688213 1.201838 0.542559 22 8 0 0.270473 2.316346 -0.230717 23 1 0 -0.675443 2.347266 -0.031160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.085797 0.000000 3 H 1.766499 1.089033 0.000000 4 H 1.774216 1.089296 1.766159 0.000000 5 C 2.158067 1.514516 2.137062 2.148540 0.000000 6 C 2.776648 2.557927 2.837027 3.495577 1.545813 7 H 3.705437 3.465679 3.846501 4.273716 2.152989 8 C 3.547075 3.197212 2.914114 4.179642 2.566362 9 H 4.101435 3.478975 3.106170 4.291014 2.729471 10 H 3.174394 2.916529 2.354982 3.920555 2.844241 11 C 4.774120 4.616420 4.353019 5.640764 3.915072 12 H 4.720522 4.811854 4.636645 5.886377 4.258220 13 H 5.399097 5.177684 5.057499 6.143046 4.193178 14 H 5.485650 5.270006 4.804776 6.273092 4.718351 15 C 3.468075 2.523072 2.780527 2.743142 1.520487 16 H 3.747009 2.729238 2.543788 3.003869 2.156650 17 H 4.305246 3.471709 3.746613 3.769884 2.170359 18 H 3.778033 2.808165 3.210155 2.588266 2.145387 19 O 2.752251 2.445664 3.388376 2.649370 1.488803 20 O 2.536431 2.738275 3.790484 2.925884 2.353574 21 O 2.552854 2.901080 3.255647 3.900304 2.463191 22 O 3.412805 3.861533 4.463073 4.691005 3.210606 23 H 3.032153 3.565709 4.349195 4.234464 3.068362 6 7 8 9 10 6 C 0.000000 7 H 1.092963 0.000000 8 C 1.527773 2.155762 0.000000 9 H 2.149002 2.545697 1.089125 0.000000 10 H 2.145147 3.047412 1.092054 1.753679 0.000000 11 C 2.531036 2.706324 1.522885 2.148148 2.155665 12 H 2.778154 3.009214 2.164958 3.058027 2.519415 13 H 2.802153 2.531356 2.166334 2.494630 3.066086 14 H 3.476654 3.724870 2.161768 2.488519 2.482956 15 C 2.540683 2.797439 3.030310 2.597090 3.448769 16 H 2.916200 3.355612 2.847935 2.180041 3.085246 17 H 2.696615 2.523880 3.181242 2.644302 3.884699 18 H 3.466317 3.694961 4.083474 3.655613 4.393532 19 O 2.457209 2.560031 3.830376 4.031136 4.227866 20 O 3.032145 3.243032 4.483518 4.927437 4.719788 21 O 1.419753 2.042688 2.346742 3.295397 2.550245 22 O 2.332296 2.332492 3.528627 4.383681 3.928901 23 H 2.671077 2.774797 4.039477 4.816617 4.337965 11 12 13 14 15 11 C 0.000000 12 H 1.087953 0.000000 13 H 1.090979 1.763008 0.000000 14 H 1.089416 1.765784 1.763167 0.000000 15 C 4.383669 5.031260 4.490906 5.012229 0.000000 16 H 4.239576 4.998012 4.486969 4.650804 1.087218 17 H 4.270583 4.998149 4.111845 4.930178 1.090094 18 H 5.463399 6.071922 5.561631 6.090284 1.088875 19 O 4.962680 5.171689 5.031288 5.894682 2.323112 20 O 5.498931 5.457687 5.662360 6.476666 3.521630 21 O 2.892689 2.572918 3.341891 3.854059 3.800367 22 O 3.787042 3.342974 3.906740 4.836417 4.519450 23 H 4.562263 4.192891 4.721333 5.600598 4.451208 16 17 18 19 20 16 H 0.000000 17 H 1.770064 0.000000 18 H 1.761684 1.768180 0.000000 19 O 3.298607 2.641498 2.448045 0.000000 20 O 4.398192 3.914411 3.597620 1.294669 0.000000 21 O 4.171568 4.061297 4.592923 3.022925 2.982751 22 O 5.133437 4.580114 5.189858 3.110903 2.770651 23 H 5.167553 4.633640 4.941065 2.649382 1.980041 21 22 23 21 O 0.000000 22 O 1.419362 0.000000 23 H 1.871020 0.967232 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 -1.131127 0.123631 1.950321 2 6 0 -1.134045 -0.844553 1.458827 3 1 0 -0.417718 -1.492360 1.962031 4 1 0 -2.123238 -1.291596 1.549461 5 6 0 -0.751572 -0.716373 -0.000982 6 6 0 0.595345 0.009440 -0.221321 7 1 0 0.675989 0.262099 -1.281617 8 6 0 1.804680 -0.823879 0.199605 9 1 0 1.735640 -1.811793 -0.253664 10 1 0 1.774591 -0.965817 1.281978 11 6 0 3.119944 -0.169959 -0.202450 12 1 0 3.212448 0.820426 0.238257 13 1 0 3.186174 -0.064571 -1.286305 14 1 0 3.964671 -0.773313 0.128045 15 6 0 -0.805625 -2.046919 -0.734879 16 1 0 -0.210621 -2.793164 -0.214177 17 1 0 -0.435784 -1.953492 -1.756053 18 1 0 -1.834949 -2.400183 -0.771540 19 8 0 -1.811376 0.047105 -0.715441 20 8 0 -2.226043 1.114737 -0.111801 21 8 0 0.686020 1.213067 0.526181 22 8 0 0.265348 2.317961 -0.259206 23 1 0 -0.680031 2.350636 -0.057393 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6779628 1.1233857 0.8173053 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 619.0889564067 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 619.0727465799 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.61D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p04.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000159 0.000029 0.000265 Ang= 0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.182038548 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000001535 0.000000102 0.000001185 2 6 0.000001268 0.000004907 -0.000010453 3 1 0.000004888 -0.000000540 0.000000366 4 1 -0.000001051 -0.000001813 0.000002068 5 6 0.000016139 -0.000032313 0.000036479 6 6 0.000019547 -0.000022639 -0.000014157 7 1 -0.000005057 0.000000642 -0.000001500 8 6 -0.000000686 0.000011297 -0.000003427 9 1 -0.000004777 -0.000005698 -0.000002354 10 1 0.000000587 -0.000002330 0.000003170 11 6 -0.000004124 -0.000003409 -0.000003157 12 1 -0.000001586 0.000002956 0.000001164 13 1 0.000000715 0.000000290 -0.000002280 14 1 0.000001543 0.000001459 0.000000666 15 6 -0.000007387 0.000019373 0.000001751 16 1 0.000006609 0.000000533 0.000005068 17 1 0.000000670 -0.000002301 -0.000001566 18 1 -0.000001062 -0.000002041 0.000000635 19 8 -0.000014829 0.000024555 -0.000023821 20 8 0.000009254 -0.000011181 0.000000518 21 8 -0.000020352 0.000028677 0.000001864 22 8 0.000006673 -0.000015776 0.000009892 23 1 -0.000005447 0.000005251 -0.000002110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036479 RMS 0.000010781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022324 RMS 0.000005795 Search for a local minimum. Step number 14 out of a maximum of 123 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 3 2 5 6 4 7 8 9 10 11 12 13 14 DE= -1.19D-07 DEPred=-1.04D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 1.13D-02 DXMaxT set to 1.49D-01 ITU= 0 0 0 0 1 1 1 0 -1 -1 0 -1 1 0 Eigenvalues --- 0.00067 0.00313 0.00322 0.00357 0.00460 Eigenvalues --- 0.00635 0.01384 0.02718 0.03618 0.04253 Eigenvalues --- 0.04501 0.04836 0.05268 0.05511 0.05557 Eigenvalues --- 0.05569 0.05618 0.05730 0.05827 0.06608 Eigenvalues --- 0.07452 0.08313 0.09279 0.12197 0.15839 Eigenvalues --- 0.15927 0.15989 0.15995 0.16001 0.16005 Eigenvalues --- 0.16043 0.16100 0.16407 0.16529 0.16953 Eigenvalues --- 0.17868 0.21599 0.22602 0.25016 0.26603 Eigenvalues --- 0.27207 0.28700 0.29310 0.29753 0.30707 Eigenvalues --- 0.33549 0.33945 0.33981 0.34055 0.34137 Eigenvalues --- 0.34139 0.34250 0.34297 0.34347 0.34384 Eigenvalues --- 0.34585 0.34732 0.35773 0.37384 0.39536 Eigenvalues --- 0.50738 0.51204 0.59799 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-7.83233151D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.18596 -0.16370 -0.14669 0.06562 0.05880 Iteration 1 RMS(Cart)= 0.00020287 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05186 0.00000 0.00001 -0.00001 0.00000 2.05186 R2 2.05797 0.00000 0.00002 -0.00001 0.00001 2.05799 R3 2.05847 0.00000 0.00002 -0.00001 0.00000 2.05848 R4 2.86202 -0.00001 -0.00001 -0.00004 -0.00005 2.86197 R5 2.92116 -0.00001 -0.00006 -0.00002 -0.00007 2.92109 R6 2.87330 -0.00002 -0.00001 -0.00006 -0.00007 2.87324 R7 2.81343 0.00002 0.00016 0.00003 0.00019 2.81362 R8 2.06540 0.00000 0.00001 -0.00001 0.00000 2.06540 R9 2.88707 -0.00001 0.00000 -0.00003 -0.00003 2.88704 R10 2.68294 0.00002 0.00007 0.00002 0.00009 2.68304 R11 2.05815 0.00001 0.00002 0.00000 0.00002 2.05817 R12 2.06368 0.00000 0.00002 0.00000 0.00001 2.06370 R13 2.87784 0.00000 0.00002 -0.00002 -0.00001 2.87783 R14 2.05593 0.00000 0.00002 -0.00001 0.00001 2.05594 R15 2.06165 0.00000 0.00002 -0.00001 0.00000 2.06166 R16 2.05870 0.00000 0.00002 -0.00001 0.00000 2.05870 R17 2.05454 0.00000 0.00002 0.00000 0.00002 2.05456 R18 2.05998 0.00000 0.00001 -0.00001 0.00000 2.05998 R19 2.05767 0.00000 0.00002 -0.00001 0.00000 2.05768 R20 2.44657 -0.00001 -0.00005 0.00000 -0.00005 2.44652 R21 2.68221 -0.00001 -0.00005 0.00000 -0.00004 2.68216 R22 1.82780 0.00000 0.00001 -0.00001 0.00000 1.82780 A1 1.89599 0.00000 0.00000 -0.00001 -0.00001 1.89597 A2 1.90786 0.00000 -0.00001 0.00001 0.00000 1.90786 A3 1.93924 0.00000 0.00000 0.00002 0.00002 1.93926 A4 1.89099 0.00000 -0.00001 0.00001 0.00000 1.89099 A5 1.90668 0.00000 0.00000 -0.00003 -0.00004 1.90665 A6 1.92225 0.00000 0.00002 0.00000 0.00003 1.92228 A7 1.97923 0.00000 0.00005 -0.00001 0.00004 1.97928 A8 1.96297 0.00000 0.00002 0.00002 0.00005 1.96302 A9 1.90306 0.00001 0.00003 0.00001 0.00004 1.90310 A10 1.95310 0.00000 0.00004 0.00001 0.00005 1.95315 A11 1.88712 -0.00001 -0.00018 -0.00001 -0.00019 1.88693 A12 1.76381 0.00000 0.00002 -0.00003 -0.00001 1.76380 A13 1.88716 0.00000 0.00001 -0.00002 -0.00001 1.88715 A14 1.97615 0.00000 0.00007 -0.00002 0.00005 1.97620 A15 1.95915 -0.00002 -0.00009 -0.00006 -0.00015 1.95900 A16 1.91237 0.00000 0.00001 0.00002 0.00003 1.91239 A17 1.88607 0.00000 -0.00003 0.00001 -0.00002 1.88605 A18 1.84087 0.00001 0.00003 0.00006 0.00010 1.84096 A19 1.90701 0.00000 0.00002 -0.00004 -0.00002 1.90699 A20 1.89880 0.00000 -0.00002 0.00003 0.00001 1.89881 A21 1.95703 0.00000 -0.00003 0.00001 -0.00002 1.95701 A22 1.86800 0.00000 -0.00001 -0.00001 -0.00002 1.86798 A23 1.91173 0.00000 0.00004 -0.00001 0.00003 1.91176 A24 1.91907 0.00000 0.00000 0.00002 0.00002 1.91909 A25 1.93625 0.00000 -0.00002 -0.00002 -0.00003 1.93622 A26 1.93499 0.00000 0.00001 0.00001 0.00001 1.93500 A27 1.93026 0.00000 0.00002 0.00000 0.00002 1.93029 A28 1.88529 0.00000 0.00000 0.00000 0.00000 1.88530 A29 1.89162 0.00000 -0.00001 0.00000 -0.00001 1.89161 A30 1.88369 0.00000 0.00000 0.00000 0.00000 1.88370 A31 1.92838 -0.00001 -0.00001 -0.00004 -0.00006 1.92833 A32 1.94453 0.00000 -0.00001 0.00003 0.00002 1.94455 A33 1.91109 0.00000 0.00002 0.00000 0.00003 1.91111 A34 1.89843 0.00000 -0.00001 0.00000 -0.00001 1.89841 A35 1.88681 0.00000 0.00000 0.00001 0.00001 1.88682 A36 1.89335 0.00000 0.00001 0.00000 0.00001 1.89336 A37 2.01212 -0.00002 0.00000 -0.00007 -0.00007 2.01205 A38 1.92803 0.00000 0.00000 0.00001 0.00001 1.92803 A39 1.77269 0.00001 0.00002 0.00005 0.00007 1.77276 D1 0.94780 0.00000 -0.00002 0.00022 0.00020 0.94799 D2 -3.09727 0.00000 0.00010 0.00024 0.00034 -3.09693 D3 -1.15574 0.00000 0.00015 0.00023 0.00038 -1.15536 D4 -1.14374 0.00000 -0.00002 0.00024 0.00022 -1.14352 D5 1.09437 0.00000 0.00010 0.00027 0.00037 1.09474 D6 3.03591 0.00000 0.00016 0.00025 0.00041 3.03631 D7 3.06446 0.00000 -0.00002 0.00024 0.00023 3.06468 D8 -0.98061 0.00000 0.00010 0.00027 0.00037 -0.98024 D9 0.96092 0.00001 0.00016 0.00025 0.00041 0.96133 D10 -2.91398 0.00000 -0.00014 0.00019 0.00005 -2.91393 D11 1.24686 0.00000 -0.00020 0.00018 -0.00001 1.24685 D12 -0.83516 0.00000 -0.00023 0.00016 -0.00007 -0.83523 D13 1.12601 0.00000 -0.00025 0.00016 -0.00009 1.12592 D14 -0.99634 0.00000 -0.00031 0.00015 -0.00016 -0.99650 D15 -3.07836 -0.00001 -0.00034 0.00012 -0.00021 -3.07858 D16 -0.80144 0.00000 -0.00019 0.00019 0.00000 -0.80145 D17 -2.92379 0.00000 -0.00025 0.00018 -0.00007 -2.92386 D18 1.27737 0.00000 -0.00028 0.00016 -0.00012 1.27725 D19 -0.93318 0.00000 -0.00023 -0.00006 -0.00028 -0.93347 D20 -3.04561 0.00000 -0.00020 -0.00004 -0.00024 -3.04586 D21 1.14312 0.00000 -0.00022 -0.00007 -0.00029 1.14283 D22 1.31858 0.00000 -0.00010 -0.00004 -0.00014 1.31844 D23 -0.79385 0.00000 -0.00007 -0.00003 -0.00010 -0.79395 D24 -2.88830 0.00000 -0.00010 -0.00005 -0.00015 -2.88845 D25 -2.96013 -0.00001 -0.00028 -0.00006 -0.00034 -2.96048 D26 1.21062 0.00000 -0.00026 -0.00005 -0.00030 1.21032 D27 -0.88383 -0.00001 -0.00028 -0.00007 -0.00035 -0.88418 D28 0.79292 0.00000 -0.00052 0.00017 -0.00035 0.79256 D29 -1.36628 0.00000 -0.00049 0.00018 -0.00031 -1.36659 D30 2.86369 0.00000 -0.00047 0.00018 -0.00029 2.86340 D31 0.88123 0.00000 -0.00014 0.00000 -0.00014 0.88109 D32 -1.15255 0.00000 -0.00013 0.00002 -0.00011 -1.15266 D33 3.00413 0.00000 -0.00009 -0.00004 -0.00013 3.00401 D34 -1.22691 0.00000 -0.00020 0.00001 -0.00019 -1.22709 D35 3.02250 0.00000 -0.00019 0.00003 -0.00015 3.02235 D36 0.89600 0.00000 -0.00015 -0.00002 -0.00017 0.89583 D37 3.03002 -0.00001 -0.00018 -0.00004 -0.00023 3.02979 D38 0.99624 -0.00001 -0.00017 -0.00002 -0.00019 0.99605 D39 -1.13026 -0.00001 -0.00013 -0.00008 -0.00021 -1.13047 D40 -1.63279 0.00000 -0.00024 -0.00017 -0.00041 -1.63320 D41 0.44666 -0.00001 -0.00030 -0.00022 -0.00052 0.44614 D42 2.49081 0.00000 -0.00029 -0.00016 -0.00045 2.49036 D43 1.02075 0.00000 -0.00018 -0.00001 -0.00019 1.02056 D44 -1.07402 0.00000 -0.00017 -0.00001 -0.00018 -1.07420 D45 3.12034 0.00000 -0.00019 -0.00001 -0.00021 3.12014 D46 3.14095 0.00000 -0.00014 -0.00006 -0.00020 3.14074 D47 1.04618 0.00000 -0.00013 -0.00006 -0.00020 1.04599 D48 -1.04264 0.00000 -0.00016 -0.00007 -0.00022 -1.04286 D49 -1.09413 0.00000 -0.00013 -0.00007 -0.00020 -1.09433 D50 3.09429 0.00000 -0.00012 -0.00007 -0.00019 3.09410 D51 1.00546 0.00000 -0.00014 -0.00007 -0.00022 1.00525 D52 1.57728 0.00000 0.00055 -0.00018 0.00037 1.57764 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000642 0.001800 YES RMS Displacement 0.000203 0.001200 YES Predicted change in Energy=-1.535904D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0858 -DE/DX = 0.0 ! ! R2 R(2,3) 1.089 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5145 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5458 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5205 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4888 -DE/DX = 0.0 ! ! R8 R(6,7) 1.093 -DE/DX = 0.0 ! ! R9 R(6,8) 1.5278 -DE/DX = 0.0 ! ! R10 R(6,21) 1.4198 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0891 -DE/DX = 0.0 ! ! R12 R(8,10) 1.0921 -DE/DX = 0.0 ! ! R13 R(8,11) 1.5229 -DE/DX = 0.0 ! ! R14 R(11,12) 1.088 -DE/DX = 0.0 ! ! R15 R(11,13) 1.091 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0894 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0872 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0901 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0889 -DE/DX = 0.0 ! ! R20 R(19,20) 1.2947 -DE/DX = 0.0 ! ! R21 R(21,22) 1.4194 -DE/DX = 0.0 ! ! R22 R(22,23) 0.9672 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.632 -DE/DX = 0.0 ! ! A2 A(1,2,4) 109.3125 -DE/DX = 0.0 ! ! A3 A(1,2,5) 111.1101 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.3457 -DE/DX = 0.0 ! ! A5 A(3,2,5) 109.245 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.1368 -DE/DX = 0.0 ! ! A7 A(2,5,6) 113.4016 -DE/DX = 0.0 ! ! A8 A(2,5,15) 112.4699 -DE/DX = 0.0 ! ! A9 A(2,5,19) 109.0375 -DE/DX = 0.0 ! ! A10 A(6,5,15) 111.9042 -DE/DX = 0.0 ! ! A11 A(6,5,19) 108.1238 -DE/DX = 0.0 ! ! A12 A(15,5,19) 101.0588 -DE/DX = 0.0 ! ! A13 A(5,6,7) 108.1263 -DE/DX = 0.0 ! ! A14 A(5,6,8) 113.2248 -DE/DX = 0.0 ! ! A15 A(5,6,21) 112.2508 -DE/DX = 0.0 ! ! A16 A(7,6,8) 109.5704 -DE/DX = 0.0 ! ! A17 A(7,6,21) 108.0637 -DE/DX = 0.0 ! ! A18 A(8,6,21) 105.474 -DE/DX = 0.0 ! ! A19 A(6,8,9) 109.2638 -DE/DX = 0.0 ! ! A20 A(6,8,10) 108.7935 -DE/DX = 0.0 ! ! A21 A(6,8,11) 112.1293 -DE/DX = 0.0 ! ! A22 A(9,8,10) 107.0284 -DE/DX = 0.0 ! ! A23 A(9,8,11) 109.534 -DE/DX = 0.0 ! ! A24 A(10,8,11) 109.9545 -DE/DX = 0.0 ! ! A25 A(8,11,12) 110.9392 -DE/DX = 0.0 ! ! A26 A(8,11,13) 110.8667 -DE/DX = 0.0 ! ! A27 A(8,11,14) 110.596 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.0192 -DE/DX = 0.0 ! ! A29 A(12,11,14) 108.3818 -DE/DX = 0.0 ! ! A30 A(13,11,14) 107.9276 -DE/DX = 0.0 ! ! A31 A(5,15,16) 110.4882 -DE/DX = 0.0 ! ! A32 A(5,15,17) 111.4135 -DE/DX = 0.0 ! ! A33 A(5,15,18) 109.4971 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.7719 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.1065 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.4807 -DE/DX = 0.0 ! ! A37 A(5,19,20) 115.2858 -DE/DX = 0.0 ! ! A38 A(6,21,22) 110.4678 -DE/DX = 0.0 ! ! A39 A(21,22,23) 101.5678 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 54.3048 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -177.4605 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -66.2189 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -65.5316 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 62.703 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 173.9447 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 175.5805 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -56.1849 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 55.0568 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -166.9586 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) 71.4397 -DE/DX = 0.0 ! ! D12 D(2,5,6,21) -47.8513 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 64.5154 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -57.0862 -DE/DX = 0.0 ! ! D15 D(15,5,6,21) -176.3773 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -45.9193 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -167.5209 -DE/DX = 0.0 ! ! D18 D(19,5,6,21) 73.188 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -53.4674 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) -174.5008 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 65.4958 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 75.5493 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -45.484 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -165.4875 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -169.6032 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 69.3634 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -50.64 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) 45.4308 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -78.2818 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 164.0772 -DE/DX = 0.0 ! ! D31 D(5,6,8,9) 50.4907 -DE/DX = 0.0 ! ! D32 D(5,6,8,10) -66.036 -DE/DX = 0.0 ! ! D33 D(5,6,8,11) 172.1242 -DE/DX = 0.0 ! ! D34 D(7,6,8,9) -70.2967 -DE/DX = 0.0 ! ! D35 D(7,6,8,10) 173.1766 -DE/DX = 0.0 ! ! D36 D(7,6,8,11) 51.3368 -DE/DX = 0.0 ! ! D37 D(21,6,8,9) 173.6072 -DE/DX = 0.0 ! ! D38 D(21,6,8,10) 57.0804 -DE/DX = 0.0 ! ! D39 D(21,6,8,11) -64.7593 -DE/DX = 0.0 ! ! D40 D(5,6,21,22) -93.5521 -DE/DX = 0.0 ! ! D41 D(7,6,21,22) 25.5918 -DE/DX = 0.0 ! ! D42 D(8,6,21,22) 142.7129 -DE/DX = 0.0 ! ! D43 D(6,8,11,12) 58.4845 -DE/DX = 0.0 ! ! D44 D(6,8,11,13) -61.5368 -DE/DX = 0.0 ! ! D45 D(6,8,11,14) 178.7825 -DE/DX = 0.0 ! ! D46 D(9,8,11,12) 179.9631 -DE/DX = 0.0 ! ! D47 D(9,8,11,13) 59.9418 -DE/DX = 0.0 ! ! D48 D(9,8,11,14) -59.7389 -DE/DX = 0.0 ! ! D49 D(10,8,11,12) -62.6892 -DE/DX = 0.0 ! ! D50 D(10,8,11,13) 177.2896 -DE/DX = 0.0 ! ! D51 D(10,8,11,14) 57.6089 -DE/DX = 0.0 ! ! D52 D(6,21,22,23) 90.3714 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.133629 0.096712 1.948494 2 6 0 -1.135821 -0.865519 1.445441 3 1 0 -0.421335 -1.519804 1.942847 4 1 0 -2.125562 -1.312922 1.527964 5 6 0 -0.749188 -0.720148 -0.011659 6 6 0 0.598822 0.007306 -0.219545 7 1 0 0.682595 0.272579 -1.276513 8 6 0 1.806421 -0.831837 0.194742 9 1 0 1.737987 -1.814208 -0.270509 10 1 0 1.773216 -0.986696 1.275251 11 6 0 3.123238 -0.174074 -0.195794 12 1 0 3.215172 0.810901 0.256990 13 1 0 3.192565 -0.055771 -1.278122 14 1 0 3.966637 -0.781932 0.129806 15 6 0 -0.802080 -2.041778 -0.761576 16 1 0 -0.209030 -2.794617 -0.248189 17 1 0 -0.429328 -1.936397 -1.780525 18 1 0 -1.831534 -2.393857 -0.805328 19 8 0 -1.806484 0.052568 -0.719877 20 8 0 -2.222123 1.113190 -0.104659 21 8 0 0.688213 1.201838 0.542559 22 8 0 0.270473 2.316346 -0.230717 23 1 0 -0.675443 2.347266 -0.031160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.085797 0.000000 3 H 1.766499 1.089033 0.000000 4 H 1.774216 1.089296 1.766159 0.000000 5 C 2.158067 1.514516 2.137062 2.148540 0.000000 6 C 2.776648 2.557927 2.837027 3.495577 1.545813 7 H 3.705437 3.465679 3.846501 4.273716 2.152989 8 C 3.547075 3.197212 2.914114 4.179642 2.566362 9 H 4.101435 3.478975 3.106170 4.291014 2.729471 10 H 3.174394 2.916529 2.354982 3.920555 2.844241 11 C 4.774120 4.616420 4.353019 5.640764 3.915072 12 H 4.720522 4.811854 4.636645 5.886377 4.258220 13 H 5.399097 5.177684 5.057499 6.143046 4.193178 14 H 5.485650 5.270006 4.804776 6.273092 4.718351 15 C 3.468075 2.523072 2.780527 2.743142 1.520487 16 H 3.747009 2.729238 2.543788 3.003869 2.156650 17 H 4.305246 3.471709 3.746613 3.769884 2.170359 18 H 3.778033 2.808165 3.210155 2.588266 2.145387 19 O 2.752251 2.445664 3.388376 2.649370 1.488803 20 O 2.536431 2.738275 3.790484 2.925884 2.353574 21 O 2.552854 2.901080 3.255647 3.900304 2.463191 22 O 3.412805 3.861533 4.463073 4.691005 3.210606 23 H 3.032153 3.565709 4.349195 4.234464 3.068362 6 7 8 9 10 6 C 0.000000 7 H 1.092963 0.000000 8 C 1.527773 2.155762 0.000000 9 H 2.149002 2.545697 1.089125 0.000000 10 H 2.145147 3.047412 1.092054 1.753679 0.000000 11 C 2.531036 2.706324 1.522885 2.148148 2.155665 12 H 2.778154 3.009214 2.164958 3.058027 2.519415 13 H 2.802153 2.531356 2.166334 2.494630 3.066086 14 H 3.476654 3.724870 2.161768 2.488519 2.482956 15 C 2.540683 2.797439 3.030310 2.597090 3.448769 16 H 2.916200 3.355612 2.847935 2.180041 3.085246 17 H 2.696615 2.523880 3.181242 2.644302 3.884699 18 H 3.466317 3.694961 4.083474 3.655613 4.393532 19 O 2.457209 2.560031 3.830376 4.031136 4.227866 20 O 3.032145 3.243032 4.483518 4.927437 4.719788 21 O 1.419753 2.042688 2.346742 3.295397 2.550245 22 O 2.332296 2.332492 3.528627 4.383681 3.928901 23 H 2.671077 2.774797 4.039477 4.816617 4.337965 11 12 13 14 15 11 C 0.000000 12 H 1.087953 0.000000 13 H 1.090979 1.763008 0.000000 14 H 1.089416 1.765784 1.763167 0.000000 15 C 4.383669 5.031260 4.490906 5.012229 0.000000 16 H 4.239576 4.998012 4.486969 4.650804 1.087218 17 H 4.270583 4.998149 4.111845 4.930178 1.090094 18 H 5.463399 6.071922 5.561631 6.090284 1.088875 19 O 4.962680 5.171689 5.031288 5.894682 2.323112 20 O 5.498931 5.457687 5.662360 6.476666 3.521630 21 O 2.892689 2.572918 3.341891 3.854059 3.800367 22 O 3.787042 3.342974 3.906740 4.836417 4.519450 23 H 4.562263 4.192891 4.721333 5.600598 4.451208 16 17 18 19 20 16 H 0.000000 17 H 1.770064 0.000000 18 H 1.761684 1.768180 0.000000 19 O 3.298607 2.641498 2.448045 0.000000 20 O 4.398192 3.914411 3.597620 1.294669 0.000000 21 O 4.171568 4.061297 4.592923 3.022925 2.982751 22 O 5.133437 4.580114 5.189858 3.110903 2.770651 23 H 5.167553 4.633640 4.941065 2.649382 1.980041 21 22 23 21 O 0.000000 22 O 1.419362 0.000000 23 H 1.871020 0.967232 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 -1.131127 0.123631 1.950321 2 6 0 -1.134045 -0.844553 1.458827 3 1 0 -0.417718 -1.492360 1.962031 4 1 0 -2.123238 -1.291596 1.549461 5 6 0 -0.751572 -0.716373 -0.000982 6 6 0 0.595345 0.009440 -0.221321 7 1 0 0.675989 0.262099 -1.281617 8 6 0 1.804680 -0.823879 0.199605 9 1 0 1.735640 -1.811793 -0.253664 10 1 0 1.774591 -0.965817 1.281978 11 6 0 3.119944 -0.169959 -0.202450 12 1 0 3.212448 0.820426 0.238257 13 1 0 3.186174 -0.064571 -1.286305 14 1 0 3.964671 -0.773313 0.128045 15 6 0 -0.805625 -2.046919 -0.734879 16 1 0 -0.210621 -2.793164 -0.214177 17 1 0 -0.435784 -1.953492 -1.756053 18 1 0 -1.834949 -2.400183 -0.771540 19 8 0 -1.811376 0.047105 -0.715441 20 8 0 -2.226043 1.114737 -0.111801 21 8 0 0.686020 1.213067 0.526181 22 8 0 0.265348 2.317961 -0.259206 23 1 0 -0.680031 2.350636 -0.057393 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6779628 1.1233857 0.8173053 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.38284 -19.33234 -19.31265 -19.30197 -10.37344 Alpha occ. eigenvalues -- -10.35425 -10.29968 -10.29894 -10.29065 -10.27744 Alpha occ. eigenvalues -- -1.31933 -1.23547 -1.03107 -0.99417 -0.89916 Alpha occ. eigenvalues -- -0.87065 -0.81430 -0.78792 -0.71929 -0.67230 Alpha occ. eigenvalues -- -0.64076 -0.62782 -0.61319 -0.59189 -0.56450 Alpha occ. eigenvalues -- -0.55091 -0.54674 -0.51769 -0.50683 -0.50374 Alpha occ. eigenvalues -- -0.48835 -0.48514 -0.47207 -0.45135 -0.44853 Alpha occ. eigenvalues -- -0.43794 -0.42946 -0.37998 -0.37728 -0.37461 Alpha occ. eigenvalues -- -0.35678 Alpha virt. eigenvalues -- 0.02573 0.03422 0.03598 0.04231 0.05144 Alpha virt. eigenvalues -- 0.05384 0.05707 0.05840 0.06392 0.07543 Alpha virt. eigenvalues -- 0.07746 0.08221 0.08734 0.09661 0.10530 Alpha virt. eigenvalues -- 0.10865 0.11154 0.11340 0.11943 0.12005 Alpha virt. eigenvalues -- 0.12305 0.13204 0.13423 0.13901 0.14164 Alpha virt. eigenvalues -- 0.14444 0.14799 0.15234 0.15713 0.15988 Alpha virt. eigenvalues -- 0.16408 0.16938 0.17532 0.17891 0.18011 Alpha virt. eigenvalues -- 0.19094 0.19718 0.20228 0.20409 0.20928 Alpha virt. eigenvalues -- 0.21369 0.21658 0.22234 0.22684 0.23233 Alpha virt. eigenvalues -- 0.23683 0.24007 0.24603 0.24953 0.25071 Alpha virt. eigenvalues -- 0.26149 0.26314 0.27028 0.27456 0.27686 Alpha virt. eigenvalues -- 0.28249 0.28437 0.28624 0.29073 0.29639 Alpha virt. eigenvalues -- 0.30224 0.30832 0.30917 0.31354 0.31793 Alpha virt. eigenvalues -- 0.32194 0.32946 0.33705 0.34314 0.34597 Alpha virt. eigenvalues -- 0.34952 0.35440 0.35903 0.36127 0.36771 Alpha virt. eigenvalues -- 0.37282 0.38117 0.38392 0.38766 0.38885 Alpha virt. eigenvalues -- 0.38985 0.39263 0.39613 0.40487 0.41113 Alpha virt. eigenvalues -- 0.41318 0.41587 0.42419 0.42628 0.43103 Alpha virt. eigenvalues -- 0.43346 0.43798 0.43907 0.44618 0.44695 Alpha virt. eigenvalues -- 0.45272 0.45480 0.46029 0.46818 0.47114 Alpha virt. eigenvalues -- 0.47531 0.48030 0.48681 0.49084 0.49241 Alpha virt. eigenvalues -- 0.49780 0.50427 0.50519 0.51243 0.52023 Alpha virt. eigenvalues -- 0.52325 0.52700 0.53381 0.53602 0.53874 Alpha virt. eigenvalues -- 0.54560 0.54848 0.54993 0.56384 0.56814 Alpha virt. eigenvalues -- 0.57729 0.58114 0.58422 0.58829 0.59070 Alpha virt. eigenvalues -- 0.59821 0.60219 0.61011 0.61429 0.62075 Alpha virt. eigenvalues -- 0.62155 0.62585 0.63314 0.63694 0.64325 Alpha virt. eigenvalues -- 0.64510 0.65656 0.66529 0.67325 0.68058 Alpha virt. eigenvalues -- 0.68912 0.69393 0.69902 0.70487 0.71544 Alpha virt. eigenvalues -- 0.72269 0.72707 0.73530 0.74164 0.74647 Alpha virt. eigenvalues -- 0.75309 0.75624 0.76798 0.77700 0.77814 Alpha virt. eigenvalues -- 0.78639 0.79175 0.79679 0.80281 0.80670 Alpha virt. eigenvalues -- 0.81417 0.81473 0.82308 0.83340 0.83578 Alpha virt. eigenvalues -- 0.83789 0.84959 0.85628 0.85884 0.86297 Alpha virt. eigenvalues -- 0.87287 0.87900 0.88157 0.88727 0.88981 Alpha virt. eigenvalues -- 0.89220 0.90468 0.90565 0.90851 0.91247 Alpha virt. eigenvalues -- 0.92021 0.92081 0.92706 0.93766 0.93984 Alpha virt. eigenvalues -- 0.94296 0.94644 0.95824 0.96663 0.97370 Alpha virt. eigenvalues -- 0.97794 0.98819 0.99103 0.99242 0.99977 Alpha virt. eigenvalues -- 1.00664 1.01089 1.01507 1.02490 1.02760 Alpha virt. eigenvalues -- 1.03043 1.04255 1.05147 1.05365 1.06281 Alpha virt. eigenvalues -- 1.06478 1.07596 1.07887 1.08531 1.09009 Alpha virt. eigenvalues -- 1.09274 1.10015 1.10198 1.11018 1.11639 Alpha virt. eigenvalues -- 1.13302 1.13557 1.14013 1.14572 1.15129 Alpha virt. eigenvalues -- 1.16045 1.16533 1.17178 1.17951 1.18033 Alpha virt. eigenvalues -- 1.18718 1.19491 1.20143 1.20686 1.21741 Alpha virt. eigenvalues -- 1.22576 1.23595 1.24850 1.25177 1.25536 Alpha virt. eigenvalues -- 1.25980 1.26725 1.27541 1.27938 1.28748 Alpha virt. eigenvalues -- 1.29323 1.29621 1.30326 1.31233 1.31552 Alpha virt. eigenvalues -- 1.32337 1.33837 1.34438 1.34981 1.35399 Alpha virt. eigenvalues -- 1.36574 1.37266 1.37538 1.37917 1.38661 Alpha virt. eigenvalues -- 1.39428 1.40083 1.40837 1.42452 1.42867 Alpha virt. eigenvalues -- 1.43576 1.44025 1.44596 1.45094 1.45638 Alpha virt. eigenvalues -- 1.47404 1.47645 1.48136 1.48474 1.49317 Alpha virt. eigenvalues -- 1.50691 1.50809 1.51513 1.52886 1.52942 Alpha virt. eigenvalues -- 1.53693 1.54438 1.55380 1.56185 1.56775 Alpha virt. eigenvalues -- 1.57559 1.57802 1.58310 1.58523 1.59603 Alpha virt. eigenvalues -- 1.59901 1.60783 1.61126 1.62047 1.62853 Alpha virt. eigenvalues -- 1.63114 1.64126 1.64456 1.64798 1.64940 Alpha virt. eigenvalues -- 1.65969 1.66536 1.66997 1.67555 1.68379 Alpha virt. eigenvalues -- 1.69353 1.69691 1.70167 1.71245 1.71393 Alpha virt. eigenvalues -- 1.72731 1.73225 1.74689 1.75150 1.75958 Alpha virt. eigenvalues -- 1.76261 1.76799 1.77834 1.78326 1.79485 Alpha virt. eigenvalues -- 1.80426 1.81056 1.81540 1.82404 1.83024 Alpha virt. eigenvalues -- 1.83736 1.84426 1.85356 1.86297 1.87151 Alpha virt. eigenvalues -- 1.88326 1.88429 1.88615 1.89056 1.89703 Alpha virt. eigenvalues -- 1.90640 1.91736 1.93043 1.94752 1.95198 Alpha virt. eigenvalues -- 1.95617 1.95835 1.97455 1.97521 1.98862 Alpha virt. eigenvalues -- 1.99957 2.00370 2.02111 2.02446 2.03176 Alpha virt. eigenvalues -- 2.04639 2.05040 2.06173 2.06450 2.07661 Alpha virt. eigenvalues -- 2.08680 2.10985 2.11075 2.11971 2.12611 Alpha virt. eigenvalues -- 2.13737 2.14018 2.15373 2.15902 2.16795 Alpha virt. eigenvalues -- 2.17445 2.18684 2.19004 2.19160 2.19965 Alpha virt. eigenvalues -- 2.20572 2.21722 2.22971 2.23932 2.24306 Alpha virt. eigenvalues -- 2.25799 2.26612 2.27547 2.28984 2.30865 Alpha virt. eigenvalues -- 2.31587 2.32434 2.33559 2.34353 2.35141 Alpha virt. eigenvalues -- 2.35575 2.36299 2.37298 2.38700 2.39504 Alpha virt. eigenvalues -- 2.39988 2.40596 2.43231 2.43939 2.46051 Alpha virt. eigenvalues -- 2.46402 2.47615 2.48478 2.50320 2.51362 Alpha virt. eigenvalues -- 2.53002 2.53783 2.55277 2.57169 2.57756 Alpha virt. eigenvalues -- 2.59890 2.62935 2.63213 2.65410 2.66411 Alpha virt. eigenvalues -- 2.66903 2.68343 2.70630 2.72262 2.73149 Alpha virt. eigenvalues -- 2.74153 2.76376 2.78238 2.80955 2.82901 Alpha virt. eigenvalues -- 2.84101 2.84405 2.85852 2.87535 2.88081 Alpha virt. eigenvalues -- 2.92053 2.93307 2.97123 2.97635 2.99753 Alpha virt. eigenvalues -- 3.01095 3.02025 3.04781 3.05038 3.07892 Alpha virt. eigenvalues -- 3.09310 3.10316 3.13676 3.14994 3.17343 Alpha virt. eigenvalues -- 3.17993 3.19760 3.21571 3.24172 3.26414 Alpha virt. eigenvalues -- 3.27346 3.27928 3.29684 3.31118 3.32796 Alpha virt. eigenvalues -- 3.33535 3.34528 3.34857 3.37087 3.38037 Alpha virt. eigenvalues -- 3.38553 3.40481 3.41984 3.42812 3.44515 Alpha virt. eigenvalues -- 3.47030 3.47535 3.47742 3.49375 3.50892 Alpha virt. eigenvalues -- 3.52200 3.53160 3.53843 3.54033 3.54783 Alpha virt. eigenvalues -- 3.55581 3.57027 3.57420 3.59121 3.59895 Alpha virt. eigenvalues -- 3.60816 3.62563 3.62967 3.64582 3.66407 Alpha virt. eigenvalues -- 3.66742 3.67261 3.68655 3.69494 3.70079 Alpha virt. eigenvalues -- 3.71013 3.71414 3.71682 3.72982 3.74183 Alpha virt. eigenvalues -- 3.74927 3.75843 3.77616 3.78909 3.79787 Alpha virt. eigenvalues -- 3.81040 3.82641 3.83354 3.84203 3.85880 Alpha virt. eigenvalues -- 3.86259 3.88550 3.89888 3.91111 3.91481 Alpha virt. eigenvalues -- 3.93139 3.93591 3.95435 3.96134 3.97212 Alpha virt. eigenvalues -- 3.99143 4.00060 4.01616 4.02284 4.03019 Alpha virt. eigenvalues -- 4.04513 4.05134 4.06157 4.08333 4.08662 Alpha virt. eigenvalues -- 4.09235 4.10303 4.12041 4.12780 4.14115 Alpha virt. eigenvalues -- 4.15633 4.17000 4.17410 4.18334 4.19363 Alpha virt. eigenvalues -- 4.20658 4.22135 4.23424 4.24161 4.25894 Alpha virt. eigenvalues -- 4.26351 4.27393 4.28207 4.29824 4.31382 Alpha virt. eigenvalues -- 4.32067 4.33803 4.36879 4.37168 4.37739 Alpha virt. eigenvalues -- 4.38923 4.42091 4.43795 4.44243 4.45706 Alpha virt. eigenvalues -- 4.47756 4.49121 4.50323 4.50794 4.52434 Alpha virt. eigenvalues -- 4.54015 4.54782 4.57095 4.58686 4.58740 Alpha virt. eigenvalues -- 4.60219 4.62339 4.63226 4.64306 4.65339 Alpha virt. eigenvalues -- 4.65944 4.66883 4.67840 4.68944 4.71701 Alpha virt. eigenvalues -- 4.72419 4.73013 4.74904 4.75511 4.76443 Alpha virt. eigenvalues -- 4.78070 4.80646 4.81431 4.84978 4.85473 Alpha virt. eigenvalues -- 4.86768 4.88633 4.89354 4.90645 4.91984 Alpha virt. eigenvalues -- 4.93003 4.94185 4.96401 4.97594 4.98114 Alpha virt. eigenvalues -- 4.99767 5.00735 5.02376 5.05357 5.05719 Alpha virt. eigenvalues -- 5.07574 5.10555 5.10967 5.11489 5.12775 Alpha virt. eigenvalues -- 5.13699 5.14246 5.15493 5.17319 5.19716 Alpha virt. eigenvalues -- 5.20723 5.21440 5.22417 5.23586 5.25407 Alpha virt. eigenvalues -- 5.27141 5.27951 5.29578 5.31436 5.32131 Alpha virt. eigenvalues -- 5.33123 5.35405 5.36345 5.37584 5.38670 Alpha virt. eigenvalues -- 5.40833 5.41541 5.45346 5.46691 5.48703 Alpha virt. eigenvalues -- 5.49086 5.51286 5.51617 5.55878 5.58521 Alpha virt. eigenvalues -- 5.58959 5.59564 5.61415 5.66410 5.69206 Alpha virt. eigenvalues -- 5.73601 5.75072 5.78742 5.79643 5.83520 Alpha virt. eigenvalues -- 5.85440 5.88215 5.90706 5.91798 5.94805 Alpha virt. eigenvalues -- 5.94969 5.96845 5.99655 6.01122 6.02284 Alpha virt. eigenvalues -- 6.04783 6.08244 6.08920 6.09825 6.12242 Alpha virt. eigenvalues -- 6.14249 6.22461 6.26004 6.31467 6.34217 Alpha virt. eigenvalues -- 6.35863 6.37096 6.42404 6.47187 6.50054 Alpha virt. eigenvalues -- 6.51512 6.53229 6.55150 6.57287 6.58816 Alpha virt. eigenvalues -- 6.58970 6.61525 6.63804 6.66554 6.67769 Alpha virt. eigenvalues -- 6.68971 6.69935 6.71519 6.75298 6.76966 Alpha virt. eigenvalues -- 6.80724 6.81771 6.85894 6.86916 6.90245 Alpha virt. eigenvalues -- 6.94669 6.96370 7.00280 7.01348 7.04102 Alpha virt. eigenvalues -- 7.05064 7.07156 7.10069 7.14898 7.17521 Alpha virt. eigenvalues -- 7.20240 7.23411 7.27021 7.28794 7.31981 Alpha virt. eigenvalues -- 7.36736 7.42494 7.47596 7.50321 7.52689 Alpha virt. eigenvalues -- 7.69797 7.79793 7.85470 7.92211 8.02041 Alpha virt. eigenvalues -- 8.25456 8.37454 8.48606 14.10613 15.52649 Alpha virt. eigenvalues -- 15.95158 15.97390 17.53031 17.80018 18.14401 Alpha virt. eigenvalues -- 18.28855 18.41363 19.66000 Beta occ. eigenvalues -- -19.37320 -19.31632 -19.31265 -19.30172 -10.37378 Beta occ. eigenvalues -- -10.35397 -10.29965 -10.29892 -10.29052 -10.27743 Beta occ. eigenvalues -- -1.29061 -1.23483 -1.02682 -0.97433 -0.89036 Beta occ. eigenvalues -- -0.86143 -0.81327 -0.78667 -0.71501 -0.66585 Beta occ. eigenvalues -- -0.63932 -0.61602 -0.59146 -0.58121 -0.55139 Beta occ. eigenvalues -- -0.54792 -0.52114 -0.51366 -0.50505 -0.49372 Beta occ. eigenvalues -- -0.48551 -0.48055 -0.47174 -0.45022 -0.43993 Beta occ. eigenvalues -- -0.43646 -0.42903 -0.37765 -0.36440 -0.35194 Beta virt. eigenvalues -- -0.04600 0.02574 0.03432 0.03596 0.04255 Beta virt. eigenvalues -- 0.05141 0.05400 0.05735 0.05857 0.06389 Beta virt. eigenvalues -- 0.07560 0.07747 0.08235 0.08748 0.09697 Beta virt. eigenvalues -- 0.10550 0.10883 0.11167 0.11351 0.11979 Beta virt. eigenvalues -- 0.12125 0.12336 0.13221 0.13542 0.13944 Beta virt. eigenvalues -- 0.14229 0.14446 0.14833 0.15270 0.15757 Beta virt. eigenvalues -- 0.16010 0.16523 0.17073 0.17569 0.17952 Beta virt. eigenvalues -- 0.18116 0.19163 0.19760 0.20285 0.20450 Beta virt. eigenvalues -- 0.21050 0.21507 0.21787 0.22459 0.22738 Beta virt. eigenvalues -- 0.23310 0.23852 0.24074 0.24633 0.24994 Beta virt. eigenvalues -- 0.25107 0.26196 0.26447 0.27047 0.27512 Beta virt. eigenvalues -- 0.27849 0.28479 0.28618 0.28812 0.29234 Beta virt. eigenvalues -- 0.29732 0.30297 0.30913 0.31026 0.31470 Beta virt. eigenvalues -- 0.31845 0.32200 0.33022 0.33735 0.34332 Beta virt. eigenvalues -- 0.34621 0.34958 0.35465 0.35947 0.36238 Beta virt. eigenvalues -- 0.36792 0.37295 0.38153 0.38392 0.38861 Beta virt. eigenvalues -- 0.38920 0.39060 0.39315 0.39631 0.40553 Beta virt. eigenvalues -- 0.41137 0.41345 0.41597 0.42434 0.42659 Beta virt. eigenvalues -- 0.43136 0.43399 0.43849 0.43924 0.44613 Beta virt. eigenvalues -- 0.44752 0.45322 0.45526 0.46038 0.46868 Beta virt. eigenvalues -- 0.47125 0.47579 0.48101 0.48690 0.49096 Beta virt. eigenvalues -- 0.49274 0.49801 0.50452 0.50533 0.51267 Beta virt. eigenvalues -- 0.52019 0.52363 0.52734 0.53400 0.53628 Beta virt. eigenvalues -- 0.53878 0.54627 0.54872 0.54999 0.56394 Beta virt. eigenvalues -- 0.56832 0.57753 0.58152 0.58453 0.58900 Beta virt. eigenvalues -- 0.59096 0.59870 0.60248 0.61016 0.61465 Beta virt. eigenvalues -- 0.62156 0.62194 0.62639 0.63335 0.63725 Beta virt. eigenvalues -- 0.64357 0.64605 0.65701 0.66567 0.67410 Beta virt. eigenvalues -- 0.68092 0.69004 0.69436 0.69950 0.70546 Beta virt. eigenvalues -- 0.71565 0.72293 0.72761 0.73555 0.74192 Beta virt. eigenvalues -- 0.74719 0.75378 0.75671 0.76839 0.77724 Beta virt. eigenvalues -- 0.77828 0.78661 0.79199 0.79732 0.80463 Beta virt. eigenvalues -- 0.80752 0.81430 0.81569 0.82343 0.83409 Beta virt. eigenvalues -- 0.83618 0.83833 0.85021 0.85720 0.85910 Beta virt. eigenvalues -- 0.86395 0.87316 0.87953 0.88225 0.88788 Beta virt. eigenvalues -- 0.88997 0.89253 0.90518 0.90698 0.90900 Beta virt. eigenvalues -- 0.91272 0.92072 0.92114 0.92799 0.93804 Beta virt. eigenvalues -- 0.94026 0.94379 0.94784 0.95889 0.96729 Beta virt. eigenvalues -- 0.97386 0.97868 0.98890 0.99237 0.99286 Beta virt. eigenvalues -- 1.00059 1.00744 1.01158 1.01655 1.02523 Beta virt. eigenvalues -- 1.02826 1.03166 1.04356 1.05250 1.05389 Beta virt. eigenvalues -- 1.06356 1.06636 1.07742 1.07908 1.08572 Beta virt. eigenvalues -- 1.09095 1.09352 1.10039 1.10260 1.11048 Beta virt. eigenvalues -- 1.11741 1.13343 1.13592 1.14097 1.14626 Beta virt. eigenvalues -- 1.15131 1.16092 1.16609 1.17194 1.17947 Beta virt. eigenvalues -- 1.18107 1.18745 1.19536 1.20239 1.20832 Beta virt. eigenvalues -- 1.21818 1.22633 1.23629 1.24905 1.25199 Beta virt. eigenvalues -- 1.25572 1.26050 1.26790 1.27562 1.27997 Beta virt. eigenvalues -- 1.28779 1.29372 1.29646 1.30364 1.31264 Beta virt. eigenvalues -- 1.31586 1.32541 1.33977 1.34509 1.35017 Beta virt. eigenvalues -- 1.35429 1.36711 1.37316 1.37590 1.38059 Beta virt. eigenvalues -- 1.38696 1.39469 1.40118 1.40908 1.42498 Beta virt. eigenvalues -- 1.42934 1.43664 1.44258 1.44755 1.45197 Beta virt. eigenvalues -- 1.45742 1.47476 1.47708 1.48190 1.48583 Beta virt. eigenvalues -- 1.49390 1.50745 1.50829 1.51593 1.52955 Beta virt. eigenvalues -- 1.52986 1.53733 1.54477 1.55486 1.56245 Beta virt. eigenvalues -- 1.56840 1.57616 1.57888 1.58342 1.58599 Beta virt. eigenvalues -- 1.59701 1.59951 1.60853 1.61180 1.62080 Beta virt. eigenvalues -- 1.62942 1.63182 1.64161 1.64510 1.64828 Beta virt. eigenvalues -- 1.65041 1.66005 1.66618 1.67064 1.67606 Beta virt. eigenvalues -- 1.68473 1.69394 1.69742 1.70241 1.71291 Beta virt. eigenvalues -- 1.71423 1.72810 1.73243 1.74732 1.75220 Beta virt. eigenvalues -- 1.76018 1.76354 1.76968 1.77879 1.78418 Beta virt. eigenvalues -- 1.79561 1.80512 1.81144 1.81635 1.82490 Beta virt. eigenvalues -- 1.83083 1.83820 1.84480 1.85409 1.86362 Beta virt. eigenvalues -- 1.87219 1.88459 1.88512 1.88638 1.89123 Beta virt. eigenvalues -- 1.89837 1.90745 1.91813 1.93111 1.94814 Beta virt. eigenvalues -- 1.95377 1.95708 1.95880 1.97506 1.97559 Beta virt. eigenvalues -- 1.98981 2.00054 2.00486 2.02261 2.02624 Beta virt. eigenvalues -- 2.03290 2.04744 2.05199 2.06291 2.06610 Beta virt. eigenvalues -- 2.07840 2.08995 2.11111 2.11319 2.12263 Beta virt. eigenvalues -- 2.12824 2.13780 2.14161 2.15666 2.16017 Beta virt. eigenvalues -- 2.16912 2.17570 2.18811 2.19148 2.19319 Beta virt. eigenvalues -- 2.20071 2.21028 2.21925 2.23130 2.24335 Beta virt. eigenvalues -- 2.24735 2.25939 2.27370 2.27721 2.29110 Beta virt. eigenvalues -- 2.31019 2.31911 2.32693 2.33701 2.34671 Beta virt. eigenvalues -- 2.35228 2.35669 2.36578 2.37498 2.38930 Beta virt. eigenvalues -- 2.40164 2.40287 2.40868 2.43330 2.44292 Beta virt. eigenvalues -- 2.46243 2.46679 2.48019 2.48564 2.50642 Beta virt. eigenvalues -- 2.51850 2.53211 2.53991 2.55575 2.57314 Beta virt. eigenvalues -- 2.57910 2.60158 2.63225 2.63412 2.65761 Beta virt. eigenvalues -- 2.66547 2.67097 2.68715 2.70836 2.72609 Beta virt. eigenvalues -- 2.73282 2.74502 2.76860 2.78453 2.81096 Beta virt. eigenvalues -- 2.83019 2.84313 2.84712 2.86061 2.87760 Beta virt. eigenvalues -- 2.88444 2.92366 2.93462 2.97389 2.97904 Beta virt. eigenvalues -- 3.00112 3.01343 3.02303 3.04951 3.05372 Beta virt. eigenvalues -- 3.08192 3.09581 3.10472 3.14098 3.15220 Beta virt. eigenvalues -- 3.17469 3.18118 3.20162 3.21796 3.24347 Beta virt. eigenvalues -- 3.26614 3.27643 3.28028 3.29765 3.31206 Beta virt. eigenvalues -- 3.32837 3.33734 3.34744 3.34976 3.37203 Beta virt. eigenvalues -- 3.38178 3.38678 3.40705 3.42054 3.43093 Beta virt. eigenvalues -- 3.44625 3.47265 3.47618 3.47978 3.49413 Beta virt. eigenvalues -- 3.51098 3.52334 3.53190 3.53940 3.54088 Beta virt. eigenvalues -- 3.54858 3.55658 3.57112 3.57566 3.59169 Beta virt. eigenvalues -- 3.59976 3.60843 3.62589 3.63025 3.64640 Beta virt. eigenvalues -- 3.66476 3.66861 3.67297 3.68698 3.69549 Beta virt. eigenvalues -- 3.70138 3.71116 3.71524 3.71742 3.73028 Beta virt. eigenvalues -- 3.74232 3.74966 3.75877 3.77642 3.78953 Beta virt. eigenvalues -- 3.79838 3.81069 3.82695 3.83404 3.84256 Beta virt. eigenvalues -- 3.85949 3.86307 3.88612 3.89959 3.91230 Beta virt. eigenvalues -- 3.91526 3.93205 3.93656 3.95473 3.96177 Beta virt. eigenvalues -- 3.97249 3.99179 4.00105 4.01651 4.02318 Beta virt. eigenvalues -- 4.03073 4.04568 4.05229 4.06176 4.08412 Beta virt. eigenvalues -- 4.08734 4.09272 4.10350 4.12176 4.12859 Beta virt. eigenvalues -- 4.14172 4.15677 4.17119 4.17516 4.18389 Beta virt. eigenvalues -- 4.19454 4.20845 4.22208 4.23490 4.24241 Beta virt. eigenvalues -- 4.25948 4.26407 4.27451 4.28295 4.30038 Beta virt. eigenvalues -- 4.31449 4.32151 4.33835 4.37118 4.37296 Beta virt. eigenvalues -- 4.37865 4.39076 4.42127 4.43858 4.44321 Beta virt. eigenvalues -- 4.45914 4.47934 4.49138 4.50429 4.50843 Beta virt. eigenvalues -- 4.52678 4.54218 4.55021 4.57136 4.58728 Beta virt. eigenvalues -- 4.58984 4.60357 4.62532 4.63459 4.64391 Beta virt. eigenvalues -- 4.65516 4.65990 4.66983 4.67901 4.68999 Beta virt. eigenvalues -- 4.71728 4.72630 4.73208 4.75143 4.75991 Beta virt. eigenvalues -- 4.76842 4.78898 4.81383 4.81542 4.85223 Beta virt. eigenvalues -- 4.85577 4.87130 4.88760 4.89760 4.90899 Beta virt. eigenvalues -- 4.92126 4.93136 4.94542 4.96464 4.97774 Beta virt. eigenvalues -- 4.98339 5.00263 5.00849 5.02461 5.05461 Beta virt. eigenvalues -- 5.05862 5.07685 5.10680 5.11051 5.11564 Beta virt. eigenvalues -- 5.12807 5.13863 5.14347 5.15570 5.17405 Beta virt. eigenvalues -- 5.19794 5.20809 5.21537 5.22487 5.23717 Beta virt. eigenvalues -- 5.25480 5.27212 5.28001 5.29618 5.31461 Beta virt. eigenvalues -- 5.32198 5.33173 5.35486 5.36429 5.37602 Beta virt. eigenvalues -- 5.38739 5.40864 5.41595 5.45357 5.46770 Beta virt. eigenvalues -- 5.48746 5.49104 5.51390 5.51726 5.55912 Beta virt. eigenvalues -- 5.58554 5.59013 5.59635 5.61449 5.66482 Beta virt. eigenvalues -- 5.69300 5.73816 5.75142 5.78850 5.79979 Beta virt. eigenvalues -- 5.83908 5.85617 5.88422 5.90785 5.91949 Beta virt. eigenvalues -- 5.94970 5.95334 5.96971 5.99852 6.01184 Beta virt. eigenvalues -- 6.02335 6.05218 6.08456 6.09684 6.11012 Beta virt. eigenvalues -- 6.12600 6.15082 6.22726 6.26752 6.32316 Beta virt. eigenvalues -- 6.35489 6.37237 6.39272 6.42704 6.48563 Beta virt. eigenvalues -- 6.50376 6.52581 6.54328 6.56154 6.58309 Beta virt. eigenvalues -- 6.58926 6.60447 6.61889 6.65170 6.67792 Beta virt. eigenvalues -- 6.68259 6.69709 6.70628 6.72594 6.75825 Beta virt. eigenvalues -- 6.78148 6.81755 6.82621 6.87453 6.90244 Beta virt. eigenvalues -- 6.93366 6.95772 6.97268 7.01074 7.01902 Beta virt. eigenvalues -- 7.05397 7.07616 7.08513 7.11152 7.15271 Beta virt. eigenvalues -- 7.18199 7.21797 7.25562 7.28291 7.29830 Beta virt. eigenvalues -- 7.33768 7.38158 7.43261 7.48632 7.50663 Beta virt. eigenvalues -- 7.55560 7.69934 7.79873 7.86263 7.92564 Beta virt. eigenvalues -- 8.03385 8.25556 8.37561 8.49569 14.13191 Beta virt. eigenvalues -- 15.52818 15.96398 15.97438 17.53043 17.80015 Beta virt. eigenvalues -- 18.14445 18.28896 18.41373 19.66019 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.395956 0.398242 -0.017954 -0.006960 -0.077473 -0.087370 2 C 0.398242 7.060762 0.375599 0.505552 -0.715266 -0.275211 3 H -0.017954 0.375599 0.375923 0.010373 0.016553 -0.000387 4 H -0.006960 0.505552 0.010373 0.403509 -0.090931 0.003073 5 C -0.077473 -0.715266 0.016553 -0.090931 7.888399 -0.585934 6 C -0.087370 -0.275211 -0.000387 0.003073 -0.585934 6.405058 7 H -0.011702 0.027402 0.012753 0.001304 -0.309095 0.411289 8 C 0.000097 0.002362 0.004864 0.004519 0.131495 -0.305075 9 H -0.000637 0.012048 0.005332 0.000629 0.012158 -0.034052 10 H -0.001106 -0.000432 -0.009744 -0.001598 -0.061773 -0.075038 11 C 0.000839 -0.001027 -0.000469 0.000743 -0.021927 0.010260 12 H -0.000018 -0.000557 -0.000059 0.000132 0.019104 -0.034102 13 H 0.000340 0.002185 -0.000576 0.000108 0.000521 -0.014359 14 H 0.000046 0.000029 -0.000632 0.000073 -0.007248 -0.005986 15 C 0.049142 -0.124641 -0.060186 -0.045837 -1.017397 -0.049539 16 H 0.002694 -0.014047 0.001300 -0.001856 -0.064345 0.033257 17 H 0.004275 0.030319 -0.004213 0.001482 -0.031149 -0.070441 18 H -0.001654 -0.063605 -0.004761 -0.014656 -0.152810 0.015905 19 O 0.001504 0.078069 0.000634 0.002929 -0.508634 0.149861 20 O 0.017948 0.001565 -0.008338 0.005594 -0.124029 0.024303 21 O 0.005450 0.055722 0.005029 0.004874 -0.109548 -0.143571 22 O -0.002115 0.000922 0.001253 -0.000235 0.011894 -0.076329 23 H 0.007436 -0.002244 -0.002150 0.000010 0.050845 -0.057622 7 8 9 10 11 12 1 H -0.011702 0.000097 -0.000637 -0.001106 0.000839 -0.000018 2 C 0.027402 0.002362 0.012048 -0.000432 -0.001027 -0.000557 3 H 0.012753 0.004864 0.005332 -0.009744 -0.000469 -0.000059 4 H 0.001304 0.004519 0.000629 -0.001598 0.000743 0.000132 5 C -0.309095 0.131495 0.012158 -0.061773 -0.021927 0.019104 6 C 0.411289 -0.305075 -0.034052 -0.075038 0.010260 -0.034102 7 H 0.883568 -0.111526 0.029755 -0.003841 -0.028078 -0.007884 8 C -0.111526 6.085379 0.403873 0.492378 -0.144551 0.011080 9 H 0.029755 0.403873 0.408108 -0.019678 -0.035378 -0.000640 10 H -0.003841 0.492378 -0.019678 0.472276 -0.031360 -0.005018 11 C -0.028078 -0.144551 -0.035378 -0.031360 6.104414 0.372817 12 H -0.007884 0.011080 -0.000640 -0.005018 0.372817 0.350722 13 H -0.020604 0.012909 -0.003048 -0.004996 0.386580 0.013549 14 H -0.004896 -0.036133 -0.011231 0.005535 0.434422 -0.011262 15 C -0.154636 -0.016719 -0.033722 0.021569 -0.003141 -0.002395 16 H 0.011663 -0.016121 -0.010359 0.000344 -0.000194 -0.000549 17 H -0.064769 0.014058 -0.014650 0.001187 0.002083 0.000314 18 H -0.007282 0.004770 0.000319 0.002000 -0.000962 -0.000046 19 O 0.084647 -0.009359 0.004525 0.005624 -0.001547 -0.000291 20 O -0.019159 -0.006875 -0.001498 -0.000245 0.001923 0.000162 21 O -0.112988 0.085076 -0.008943 0.034033 0.000977 -0.012006 22 O -0.001343 -0.022393 0.001118 -0.006938 0.008517 0.002890 23 H -0.011655 0.007296 -0.000065 -0.000011 -0.000910 0.000061 13 14 15 16 17 18 1 H 0.000340 0.000046 0.049142 0.002694 0.004275 -0.001654 2 C 0.002185 0.000029 -0.124641 -0.014047 0.030319 -0.063605 3 H -0.000576 -0.000632 -0.060186 0.001300 -0.004213 -0.004761 4 H 0.000108 0.000073 -0.045837 -0.001856 0.001482 -0.014656 5 C 0.000521 -0.007248 -1.017397 -0.064345 -0.031149 -0.152810 6 C -0.014359 -0.005986 -0.049539 0.033257 -0.070441 0.015905 7 H -0.020604 -0.004896 -0.154636 0.011663 -0.064769 -0.007282 8 C 0.012909 -0.036133 -0.016719 -0.016121 0.014058 0.004770 9 H -0.003048 -0.011231 -0.033722 -0.010359 -0.014650 0.000319 10 H -0.004996 0.005535 0.021569 0.000344 0.001187 0.002000 11 C 0.386580 0.434422 -0.003141 -0.000194 0.002083 -0.000962 12 H 0.013549 -0.011262 -0.002395 -0.000549 0.000314 -0.000046 13 H 0.373491 -0.001477 0.003000 0.000198 0.002375 -0.000215 14 H -0.001477 0.373948 0.003691 0.000360 0.000244 0.000059 15 C 0.003000 0.003691 7.418053 0.360068 0.422034 0.571058 16 H 0.000198 0.000360 0.360068 0.398448 -0.032397 -0.006380 17 H 0.002375 0.000244 0.422034 -0.032397 0.459376 -0.008907 18 H -0.000215 0.000059 0.571058 -0.006380 -0.008907 0.472893 19 O -0.000183 -0.000068 -0.005833 -0.002424 0.014359 0.025128 20 O 0.000302 0.000129 0.027221 0.001703 -0.005840 -0.001643 21 O 0.000871 0.008312 -0.008349 0.003380 0.000185 -0.003422 22 O -0.002802 -0.000463 -0.006116 -0.001462 -0.000077 0.000561 23 H 0.000054 -0.000022 0.008649 -0.000083 0.000611 0.000148 19 20 21 22 23 1 H 0.001504 0.017948 0.005450 -0.002115 0.007436 2 C 0.078069 0.001565 0.055722 0.000922 -0.002244 3 H 0.000634 -0.008338 0.005029 0.001253 -0.002150 4 H 0.002929 0.005594 0.004874 -0.000235 0.000010 5 C -0.508634 -0.124029 -0.109548 0.011894 0.050845 6 C 0.149861 0.024303 -0.143571 -0.076329 -0.057622 7 H 0.084647 -0.019159 -0.112988 -0.001343 -0.011655 8 C -0.009359 -0.006875 0.085076 -0.022393 0.007296 9 H 0.004525 -0.001498 -0.008943 0.001118 -0.000065 10 H 0.005624 -0.000245 0.034033 -0.006938 -0.000011 11 C -0.001547 0.001923 0.000977 0.008517 -0.000910 12 H -0.000291 0.000162 -0.012006 0.002890 0.000061 13 H -0.000183 0.000302 0.000871 -0.002802 0.000054 14 H -0.000068 0.000129 0.008312 -0.000463 -0.000022 15 C -0.005833 0.027221 -0.008349 -0.006116 0.008649 16 H -0.002424 0.001703 0.003380 -0.001462 -0.000083 17 H 0.014359 -0.005840 0.000185 -0.000077 0.000611 18 H 0.025128 -0.001643 -0.003422 0.000561 0.000148 19 O 8.752918 -0.322841 0.032247 -0.018224 -0.003134 20 O -0.322841 8.881450 -0.003003 -0.019964 -0.010791 21 O 0.032247 -0.003003 8.924751 -0.193368 0.014205 22 O -0.018224 -0.019964 -0.193368 8.587719 0.176578 23 H -0.003134 -0.010791 0.014205 0.176578 0.566917 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.004515 -0.000846 -0.002209 0.002295 -0.006841 0.006577 2 C -0.000846 -0.013642 0.006885 -0.001276 0.007468 0.026560 3 H -0.002209 0.006885 0.000582 -0.001890 0.003087 -0.006981 4 H 0.002295 -0.001276 -0.001890 0.002672 -0.005334 0.002661 5 C -0.006841 0.007468 0.003087 -0.005334 -0.057583 0.083397 6 C 0.006577 0.026560 -0.006981 0.002661 0.083397 -0.051691 7 H -0.002169 0.000987 0.000518 -0.000323 -0.000556 -0.050302 8 C -0.001094 -0.006268 0.002045 -0.000497 -0.019979 0.030881 9 H 0.000187 -0.000317 -0.000139 0.000088 -0.002770 0.003844 10 H -0.001105 -0.002584 0.001286 -0.000418 -0.000276 0.000979 11 C 0.000134 -0.000258 -0.000115 0.000069 -0.001842 0.006223 12 H 0.000168 0.000132 -0.000071 0.000031 -0.000644 0.002005 13 H -0.000003 -0.000098 0.000060 -0.000008 0.000311 -0.000831 14 H -0.000013 -0.000054 0.000004 0.000001 0.000391 -0.000421 15 C 0.001293 -0.004532 -0.002468 0.001650 -0.013911 -0.008535 16 H 0.000212 0.002789 -0.001328 0.000468 0.006012 -0.010035 17 H -0.000018 -0.000479 0.000352 -0.000074 -0.000357 0.004412 18 H 0.000493 -0.000667 -0.000840 0.000505 -0.013315 0.002414 19 O 0.004660 -0.004951 -0.001654 0.001801 -0.030145 -0.035748 20 O -0.008306 -0.010430 0.002282 -0.004591 0.041764 0.008586 21 O 0.000155 0.000576 0.000083 0.000025 0.002534 -0.006929 22 O -0.000315 -0.001297 0.000195 -0.000146 -0.004616 0.002957 23 H -0.000606 -0.000438 0.000208 -0.000149 -0.000221 -0.001433 7 8 9 10 11 12 1 H -0.002169 -0.001094 0.000187 -0.001105 0.000134 0.000168 2 C 0.000987 -0.006268 -0.000317 -0.002584 -0.000258 0.000132 3 H 0.000518 0.002045 -0.000139 0.001286 -0.000115 -0.000071 4 H -0.000323 -0.000497 0.000088 -0.000418 0.000069 0.000031 5 C -0.000556 -0.019979 -0.002770 -0.000276 -0.001842 -0.000644 6 C -0.050302 0.030881 0.003844 0.000979 0.006223 0.002005 7 H 0.044663 0.003918 0.000495 0.004959 -0.003853 -0.001056 8 C 0.003918 -0.008596 -0.001127 -0.006206 -0.001186 -0.000210 9 H 0.000495 -0.001127 0.001181 -0.001707 -0.000046 0.000127 10 H 0.004959 -0.006206 -0.001707 0.004266 -0.000527 -0.000779 11 C -0.003853 -0.001186 -0.000046 -0.000527 0.001445 0.000018 12 H -0.001056 -0.000210 0.000127 -0.000779 0.000018 -0.000018 13 H -0.002484 0.001515 0.000465 -0.000960 -0.000099 0.000624 14 H 0.000331 0.000024 -0.000133 0.000683 0.000369 -0.000193 15 C -0.008710 0.003128 -0.000663 0.000260 0.000366 0.000204 16 H -0.001386 0.002333 0.000137 0.000883 0.000000 -0.000028 17 H 0.001341 -0.000114 -0.000016 -0.000230 -0.000069 0.000030 18 H -0.001536 -0.000029 0.000010 -0.000233 0.000147 0.000023 19 O 0.028310 0.001647 0.000247 0.000568 -0.000606 -0.000312 20 O -0.015847 0.001191 0.000210 -0.000173 0.000632 0.000220 21 O 0.002368 0.000575 -0.000016 0.000828 -0.000162 -0.000311 22 O 0.001598 -0.000526 -0.000060 -0.000219 0.000118 0.000166 23 H 0.002065 -0.000289 -0.000094 0.000113 -0.000274 -0.000070 13 14 15 16 17 18 1 H -0.000003 -0.000013 0.001293 0.000212 -0.000018 0.000493 2 C -0.000098 -0.000054 -0.004532 0.002789 -0.000479 -0.000667 3 H 0.000060 0.000004 -0.002468 -0.001328 0.000352 -0.000840 4 H -0.000008 0.000001 0.001650 0.000468 -0.000074 0.000505 5 C 0.000311 0.000391 -0.013911 0.006012 -0.000357 -0.013315 6 C -0.000831 -0.000421 -0.008535 -0.010035 0.004412 0.002414 7 H -0.002484 0.000331 -0.008710 -0.001386 0.001341 -0.001536 8 C 0.001515 0.000024 0.003128 0.002333 -0.000114 -0.000029 9 H 0.000465 -0.000133 -0.000663 0.000137 -0.000016 0.000010 10 H -0.000960 0.000683 0.000260 0.000883 -0.000230 -0.000233 11 C -0.000099 0.000369 0.000366 0.000000 -0.000069 0.000147 12 H 0.000624 -0.000193 0.000204 -0.000028 0.000030 0.000023 13 H 0.003127 -0.001367 -0.000221 -0.000062 0.000013 -0.000020 14 H -0.001367 0.000679 -0.000061 0.000030 -0.000038 0.000010 15 C -0.000221 -0.000061 0.029939 -0.000688 -0.002011 0.007542 16 H -0.000062 0.000030 -0.000688 -0.006666 0.005114 0.001385 17 H 0.000013 -0.000038 -0.002011 0.005114 -0.005737 -0.002057 18 H -0.000020 0.000010 0.007542 0.001385 -0.002057 0.004180 19 O -0.000084 0.000037 0.009920 0.000964 -0.000966 0.002839 20 O 0.000032 -0.000009 -0.001408 -0.000023 -0.000139 0.000368 21 O -0.000027 0.000034 -0.000801 -0.000002 0.000140 -0.000199 22 O 0.000112 -0.000021 0.000355 0.000159 -0.000139 -0.000024 23 H -0.000050 0.000004 0.000122 0.000052 -0.000041 -0.000009 19 20 21 22 23 1 H 0.004660 -0.008306 0.000155 -0.000315 -0.000606 2 C -0.004951 -0.010430 0.000576 -0.001297 -0.000438 3 H -0.001654 0.002282 0.000083 0.000195 0.000208 4 H 0.001801 -0.004591 0.000025 -0.000146 -0.000149 5 C -0.030145 0.041764 0.002534 -0.004616 -0.000221 6 C -0.035748 0.008586 -0.006929 0.002957 -0.001433 7 H 0.028310 -0.015847 0.002368 0.001598 0.002065 8 C 0.001647 0.001191 0.000575 -0.000526 -0.000289 9 H 0.000247 0.000210 -0.000016 -0.000060 -0.000094 10 H 0.000568 -0.000173 0.000828 -0.000219 0.000113 11 C -0.000606 0.000632 -0.000162 0.000118 -0.000274 12 H -0.000312 0.000220 -0.000311 0.000166 -0.000070 13 H -0.000084 0.000032 -0.000027 0.000112 -0.000050 14 H 0.000037 -0.000009 0.000034 -0.000021 0.000004 15 C 0.009920 -0.001408 -0.000801 0.000355 0.000122 16 H 0.000964 -0.000023 -0.000002 0.000159 0.000052 17 H -0.000966 -0.000139 0.000140 -0.000139 -0.000041 18 H 0.002839 0.000368 -0.000199 -0.000024 -0.000009 19 O 0.519928 -0.176961 -0.000328 0.003698 0.003191 20 O -0.176961 0.836043 0.001704 -0.003401 -0.005801 21 O -0.000328 0.001704 0.000113 0.001187 -0.000310 22 O 0.003698 -0.003401 0.001187 0.008456 0.002608 23 H 0.003191 -0.005801 -0.000310 0.002608 -0.005237 Mulliken charges and spin densities: 1 2 1 H 0.323020 -0.002837 2 C -1.353749 -0.002741 3 H 0.299858 -0.000105 4 H 0.217172 -0.002438 5 C 1.746592 -0.013426 6 C 0.762011 0.008589 7 H 0.407078 0.003330 8 C -0.591406 0.001137 9 H 0.296037 -0.000096 10 H 0.186832 -0.000592 11 C -1.054030 0.000483 12 H 0.303998 0.000055 13 H 0.251779 -0.000055 14 H 0.252573 0.000287 15 C -1.355974 0.010768 16 H 0.336803 0.000320 17 H 0.279540 -0.001085 18 H 0.173502 0.000987 19 O -0.279907 0.326052 20 O -0.438075 0.665943 21 O -0.579913 0.001236 22 O -0.439622 0.010845 23 H 0.255880 -0.006657 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.513699 -0.008122 5 C 1.746592 -0.013426 6 C 1.169089 0.011919 8 C -0.108537 0.000449 11 C -0.245680 0.000770 15 C -0.566129 0.010990 19 O -0.279907 0.326052 20 O -0.438075 0.665943 21 O -0.579913 0.001236 22 O -0.183742 0.004187 Electronic spatial extent (au): = 1548.0489 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5754 Y= -3.6526 Z= 0.2331 Tot= 3.7050 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.8646 YY= -62.2472 ZZ= -60.9396 XY= -0.9726 XZ= -2.0119 YZ= 0.1041 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5141 YY= 0.1032 ZZ= 1.4109 XY= -0.9726 XZ= -2.0119 YZ= 0.1041 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0342 YYY= 7.9221 ZZZ= -2.1451 XYY= -12.7818 XXY= -2.9923 XXZ= 3.9521 XZZ= -2.9551 YZZ= 2.8924 YYZ= 0.3009 XYZ= -1.3497 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1084.6157 YYYY= -653.7327 ZZZZ= -254.5340 XXXY= 12.7421 XXXZ= 1.6329 YYYX= -26.3782 YYYZ= 3.1582 ZZZX= 3.3467 ZZZY= 0.4763 XXYY= -283.2682 XXZZ= -222.5983 YYZZ= -152.7502 XXYZ= 0.0133 YYXZ= 4.0238 ZZXY= -2.8635 N-N= 6.190727465799D+02 E-N=-2.495777147796D+03 KE= 5.340802765256D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00012 -0.55535 -0.19816 -0.18524 2 C(13) 0.00155 1.74512 0.62270 0.58211 3 H(1) -0.00049 -2.20270 -0.78598 -0.73474 4 H(1) -0.00015 -0.65676 -0.23435 -0.21907 5 C(13) -0.00919 -10.33364 -3.68730 -3.44693 6 C(13) 0.01181 13.28232 4.73946 4.43050 7 H(1) -0.00024 -1.09304 -0.39002 -0.36460 8 C(13) 0.00061 0.68486 0.24437 0.22844 9 H(1) 0.00004 0.15745 0.05618 0.05252 10 H(1) -0.00001 -0.03941 -0.01406 -0.01315 11 C(13) 0.00031 0.34797 0.12416 0.11607 12 H(1) -0.00001 -0.05738 -0.02047 -0.01914 13 H(1) 0.00000 -0.00513 -0.00183 -0.00171 14 H(1) 0.00006 0.28753 0.10260 0.09591 15 C(13) 0.00005 0.05893 0.02103 0.01966 16 H(1) -0.00027 -1.18619 -0.42326 -0.39567 17 H(1) -0.00009 -0.39398 -0.14058 -0.13142 18 H(1) -0.00004 -0.16411 -0.05856 -0.05474 19 O(17) 0.04227 -25.62562 -9.14386 -8.54779 20 O(17) 0.04101 -24.85884 -8.87025 -8.29202 21 O(17) 0.00042 -0.25675 -0.09161 -0.08564 22 O(17) 0.00038 -0.23117 -0.08249 -0.07711 23 H(1) -0.00100 -4.47858 -1.59807 -1.49389 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.003914 -0.004641 0.008555 2 Atom -0.009065 -0.005967 0.015032 3 Atom -0.000993 -0.000046 0.001040 4 Atom -0.005962 0.002675 0.003287 5 Atom 0.003711 0.001499 -0.005211 6 Atom 0.025732 -0.011121 -0.014612 7 Atom 0.009411 -0.005803 -0.003608 8 Atom 0.004479 -0.002023 -0.002456 9 Atom 0.001598 0.000135 -0.001733 10 Atom 0.001736 -0.001031 -0.000704 11 Atom 0.002673 -0.001203 -0.001470 12 Atom 0.001942 -0.000907 -0.001035 13 Atom 0.001768 -0.000937 -0.000830 14 Atom 0.001145 -0.000485 -0.000660 15 Atom -0.000744 0.006688 -0.005944 16 Atom -0.000861 0.003233 -0.002372 17 Atom -0.001227 0.003513 -0.002286 18 Atom -0.005186 0.010747 -0.005560 19 Atom 0.432111 -0.156753 -0.275358 20 Atom 0.620885 -0.216697 -0.404188 21 Atom 0.009682 -0.003544 -0.006137 22 Atom 0.047501 -0.019253 -0.028247 23 Atom 0.018056 0.001334 -0.019390 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002661 0.007599 -0.004681 2 Atom -0.005301 0.001680 -0.006780 3 Atom -0.002901 0.002786 -0.003468 4 Atom 0.000036 -0.000116 -0.008657 5 Atom -0.007843 0.005175 -0.005222 6 Atom 0.005136 0.002032 -0.000253 7 Atom -0.001127 -0.004946 0.000015 8 Atom -0.002659 0.002018 -0.000580 9 Atom -0.002293 0.000172 -0.000039 10 Atom -0.001480 0.001569 -0.000755 11 Atom -0.000020 -0.000014 -0.000049 12 Atom 0.000068 0.000363 0.000052 13 Atom -0.000363 -0.000542 0.000047 14 Atom -0.000461 0.000172 -0.000072 15 Atom -0.007945 -0.001991 0.001577 16 Atom -0.003119 0.000169 -0.000623 17 Atom -0.004736 -0.002514 0.003761 18 Atom -0.000873 -0.000160 0.001687 19 Atom 0.954353 -0.857507 -0.698300 20 Atom 1.601023 -1.438726 -1.139587 21 Atom 0.005286 0.002582 -0.000230 22 Atom 0.023732 -0.006292 -0.002609 23 Atom 0.023823 0.002787 0.004243 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0076 -4.064 -1.450 -1.355 0.9012 0.2569 -0.3491 1 H(1) Bbb -0.0061 -3.257 -1.162 -1.086 -0.1243 0.9247 0.3597 Bcc 0.0137 7.321 2.612 2.442 0.4152 -0.2808 0.8653 Baa -0.0133 -1.790 -0.639 -0.597 0.7567 0.6446 0.1092 2 C(13) Bbb -0.0041 -0.546 -0.195 -0.182 -0.6426 0.7025 0.3059 Bcc 0.0174 2.336 0.834 0.779 0.1204 -0.3016 0.9458 Baa -0.0035 -1.853 -0.661 -0.618 0.7033 0.7029 0.1060 3 H(1) Bbb -0.0028 -1.472 -0.525 -0.491 -0.5193 0.4062 0.7519 Bcc 0.0062 3.324 1.186 1.109 0.4855 -0.5839 0.6507 Baa -0.0060 -3.187 -1.137 -1.063 0.9829 0.1283 0.1322 4 H(1) Bbb -0.0057 -3.026 -1.080 -1.009 -0.1841 0.7080 0.6818 Bcc 0.0116 6.213 2.217 2.072 -0.0061 -0.6945 0.7195 Baa -0.0082 -1.099 -0.392 -0.366 -0.1563 0.3676 0.9167 5 C(13) Bbb -0.0052 -0.701 -0.250 -0.234 0.7015 0.6947 -0.1589 Bcc 0.0134 1.800 0.642 0.600 0.6953 -0.6183 0.3665 Baa -0.0148 -1.986 -0.709 -0.662 -0.0703 0.1658 0.9836 6 C(13) Bbb -0.0117 -1.574 -0.562 -0.525 -0.1245 0.9769 -0.1736 Bcc 0.0265 3.560 1.270 1.188 0.9897 0.1347 0.0481 Baa -0.0060 -3.217 -1.148 -1.073 0.1867 0.9076 0.3760 7 H(1) Bbb -0.0051 -2.730 -0.974 -0.911 0.2642 -0.4150 0.8706 Bcc 0.0111 5.946 2.122 1.983 0.9462 -0.0632 -0.3173 Baa -0.0031 -0.416 -0.149 -0.139 -0.3956 -0.6009 0.6945 8 C(13) Bbb -0.0028 -0.382 -0.136 -0.127 0.0788 0.7312 0.6776 Bcc 0.0060 0.799 0.285 0.266 0.9150 -0.3228 0.2419 Baa -0.0018 -0.939 -0.335 -0.313 -0.2026 -0.2254 0.9530 9 H(1) Bbb -0.0015 -0.810 -0.289 -0.270 0.5543 0.7759 0.3013 Bcc 0.0033 1.749 0.624 0.583 0.8073 -0.5893 0.0323 Baa -0.0017 -0.903 -0.322 -0.301 0.2773 0.9234 0.2652 10 H(1) Bbb -0.0015 -0.784 -0.280 -0.261 -0.4768 -0.1074 0.8724 Bcc 0.0032 1.687 0.602 0.563 0.8341 -0.3684 0.4105 Baa -0.0015 -0.198 -0.071 -0.066 0.0043 0.1755 0.9845 11 C(13) Bbb -0.0012 -0.160 -0.057 -0.053 0.0045 0.9845 -0.1755 Bcc 0.0027 0.359 0.128 0.120 1.0000 -0.0052 -0.0034 Baa -0.0011 -0.581 -0.207 -0.194 -0.1105 -0.2331 0.9662 12 H(1) Bbb -0.0009 -0.479 -0.171 -0.160 -0.0523 0.9721 0.2285 Bcc 0.0020 1.061 0.378 0.354 0.9925 0.0253 0.1196 Baa -0.0010 -0.531 -0.189 -0.177 0.1923 0.9080 0.3723 13 H(1) Bbb -0.0009 -0.495 -0.177 -0.165 0.1289 -0.3995 0.9076 Bcc 0.0019 1.026 0.366 0.342 0.9728 -0.1265 -0.1939 Baa -0.0007 -0.366 -0.131 -0.122 -0.0094 0.3164 0.9486 14 H(1) Bbb -0.0006 -0.319 -0.114 -0.106 0.2714 0.9138 -0.3021 Bcc 0.0013 0.685 0.244 0.228 0.9624 -0.2546 0.0945 Baa -0.0069 -0.925 -0.330 -0.308 0.5641 0.2383 0.7906 15 C(13) Bbb -0.0052 -0.694 -0.248 -0.232 0.6270 0.4994 -0.5979 Bcc 0.0121 1.619 0.578 0.540 -0.5373 0.8329 0.1324 Baa -0.0026 -1.410 -0.503 -0.470 0.7076 0.4346 0.5572 16 H(1) Bbb -0.0023 -1.242 -0.443 -0.414 -0.5261 -0.2025 0.8260 Bcc 0.0050 2.652 0.946 0.885 -0.4718 0.8776 -0.0854 Baa -0.0043 -2.311 -0.825 -0.771 0.7028 0.0858 0.7062 17 H(1) Bbb -0.0040 -2.149 -0.767 -0.717 0.5175 0.6194 -0.5903 Bcc 0.0084 4.460 1.592 1.488 -0.4881 0.7804 0.3910 Baa -0.0057 -3.064 -1.093 -1.022 0.1360 -0.0937 0.9863 18 H(1) Bbb -0.0052 -2.788 -0.995 -0.930 0.9892 0.0678 -0.1300 Bcc 0.0110 5.852 2.088 1.952 -0.0547 0.9933 0.1019 Baa -0.9180 66.426 23.702 22.157 -0.0797 0.7262 0.6828 19 O(17) Bbb -0.8237 59.600 21.267 19.880 0.7099 -0.4396 0.5503 Bcc 1.7417 -126.026 -44.969 -42.038 0.6998 0.5286 -0.4805 Baa -1.4641 105.944 37.803 35.339 -0.3421 0.8342 0.4325 20 O(17) Bbb -1.4178 102.592 36.608 34.221 0.6384 -0.1314 0.7584 Bcc 2.8820 -208.536 -74.411 -69.560 0.6895 0.5356 -0.4876 Baa -0.0071 0.514 0.184 0.172 -0.2754 0.4629 0.8426 21 O(17) Bbb -0.0047 0.343 0.122 0.114 -0.2094 0.8265 -0.5225 Bcc 0.0118 -0.857 -0.306 -0.286 0.9383 0.3203 0.1306 Baa -0.0289 2.095 0.747 0.699 -0.0049 0.2710 0.9626 22 O(17) Bbb -0.0267 1.930 0.689 0.644 -0.3142 0.9134 -0.2588 Bcc 0.0556 -4.025 -1.436 -1.343 0.9493 0.3037 -0.0807 Baa -0.0205 -10.931 -3.900 -3.646 0.1374 -0.3315 0.9334 23 H(1) Bbb -0.0149 -7.931 -2.830 -2.646 -0.5687 0.7451 0.3484 Bcc 0.0354 18.862 6.730 6.292 0.8110 0.5787 0.0861 --------------------------------------------------------------------------------- 1\1\GINC-NODE225\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O4(2)\ROOT\30-Nov-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,-1.133629 2367,0.0967118225,1.9484935157\C,-1.1358211363,-0.8655192223,1.4454405 867\H,-0.4213345738,-1.519803619,1.9428472115\H,-2.1255618208,-1.31292 20685,1.5279635812\C,-0.7491882466,-0.720147678,-0.0116592734\C,0.5988 221372,0.0073064807,-0.2195448795\H,0.6825952254,0.2725786471,-1.27651 26624\C,1.8064206517,-0.8318372182,0.194742191\H,1.7379872102,-1.81420 78699,-0.2705089703\H,1.7732155258,-0.9866963642,1.275250624\C,3.12323 84875,-0.1740742311,-0.195794171\H,3.2151722423,0.8109010674,0.2569899 322\H,3.1925647928,-0.0557708302,-1.2781215187\H,3.9666370622,-0.78193 182,0.1298059534\C,-0.8020804118,-2.0417777798,-0.7615762905\H,-0.2090 301735,-2.7946168357,-0.2481885001\H,-0.4293275444,-1.9363965422,-1.78 05247044\H,-1.8315336914,-2.3938566349,-0.805327956\O,-1.8064835332,0. 0525678373,-0.719877136\O,-2.2221225481,1.1131896554,-0.1046589473\O,0 .6882129396,1.2018380994,0.5425587206\O,0.2704731305,2.3163462327,-0.2 307167365\H,-0.6754434886,2.3472658716,-0.0311595706\\Version=EM64L-G0 9RevD.01\State=2-A\HF=-537.1820385\S2=0.754647\S2-1=0.\S2A=0.750014\RM SD=3.826e-09\RMSF=1.078e-05\Dipole=0.2251684,-1.438207,0.0751173\Quadr upole=-1.1183048,0.0760138,1.0422909,-0.7045215,-1.5103427,0.0648537\P G=C01 [X(C6H13O4)]\\@ REVOLUTIONS HAVE NEVER LIGHTENED THE BURDEN OF TYRANNY: THEY HAVE MERELY SHIFTED IT TO OTHER SHOULDERS. -- G. B. SHAW (1903) Job cpu time: 6 days 17 hours 28 minutes 7.6 seconds. File lengths (MBytes): RWF= 610 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 30 05:09:56 2017. 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: "23-mhp-avtz-16ooh-p04.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-1.1336292367,0.0967118225,1.9484935157 C,0,-1.1358211363,-0.8655192223,1.4454405867 H,0,-0.4213345738,-1.519803619,1.9428472115 H,0,-2.1255618208,-1.3129220685,1.5279635812 C,0,-0.7491882466,-0.720147678,-0.0116592734 C,0,0.5988221372,0.0073064807,-0.2195448795 H,0,0.6825952254,0.2725786471,-1.2765126624 C,0,1.8064206517,-0.8318372182,0.194742191 H,0,1.7379872102,-1.8142078699,-0.2705089703 H,0,1.7732155258,-0.9866963642,1.275250624 C,0,3.1232384875,-0.1740742311,-0.195794171 H,0,3.2151722423,0.8109010674,0.2569899322 H,0,3.1925647928,-0.0557708302,-1.2781215187 H,0,3.9666370622,-0.78193182,0.1298059534 C,0,-0.8020804118,-2.0417777798,-0.7615762905 H,0,-0.2090301735,-2.7946168357,-0.2481885001 H,0,-0.4293275444,-1.9363965422,-1.7805247044 H,0,-1.8315336914,-2.3938566349,-0.805327956 O,0,-1.8064835332,0.0525678373,-0.719877136 O,0,-2.2221225481,1.1131896554,-0.1046589473 O,0,0.6882129396,1.2018380994,0.5425587206 O,0,0.2704731305,2.3163462327,-0.2307167365 H,0,-0.6754434886,2.3472658716,-0.0311595706 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0858 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.089 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0893 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5145 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5458 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5205 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4888 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.093 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.5278 calculate D2E/DX2 analytically ! ! R10 R(6,21) 1.4198 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.0891 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.0921 calculate D2E/DX2 analytically ! ! R13 R(8,11) 1.5229 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.088 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.091 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0894 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0872 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0901 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0889 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.2947 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.4194 calculate D2E/DX2 analytically ! ! R22 R(22,23) 0.9672 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.632 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 109.3125 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 111.1101 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.3457 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 109.245 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.1368 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 113.4016 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 112.4699 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 109.0375 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 111.9042 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 108.1238 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 101.0588 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 108.1263 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 113.2248 calculate D2E/DX2 analytically ! ! A15 A(5,6,21) 112.2508 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 109.5704 calculate D2E/DX2 analytically ! ! A17 A(7,6,21) 108.0637 calculate D2E/DX2 analytically ! ! A18 A(8,6,21) 105.474 calculate D2E/DX2 analytically ! ! A19 A(6,8,9) 109.2638 calculate D2E/DX2 analytically ! ! A20 A(6,8,10) 108.7935 calculate D2E/DX2 analytically ! ! A21 A(6,8,11) 112.1293 calculate D2E/DX2 analytically ! ! A22 A(9,8,10) 107.0284 calculate D2E/DX2 analytically ! ! A23 A(9,8,11) 109.534 calculate D2E/DX2 analytically ! ! A24 A(10,8,11) 109.9545 calculate D2E/DX2 analytically ! ! A25 A(8,11,12) 110.9392 calculate D2E/DX2 analytically ! ! A26 A(8,11,13) 110.8667 calculate D2E/DX2 analytically ! ! A27 A(8,11,14) 110.596 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 108.0192 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 108.3818 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 107.9276 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 110.4882 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 111.4135 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 109.4971 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.7719 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.1065 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.4807 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 115.2858 calculate D2E/DX2 analytically ! ! A38 A(6,21,22) 110.4678 calculate D2E/DX2 analytically ! ! A39 A(21,22,23) 101.5678 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 54.3048 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) -177.4605 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -66.2189 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -65.5316 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 62.703 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) 173.9447 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 175.5805 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -56.1849 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 55.0568 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) -166.9586 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) 71.4397 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,21) -47.8513 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 64.5154 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -57.0862 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,21) -176.3773 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) -45.9193 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) -167.5209 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,21) 73.188 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -53.4674 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) -174.5008 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 65.4958 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 75.5493 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -45.484 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -165.4875 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) -169.6032 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 69.3634 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -50.64 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) 45.4308 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) -78.2818 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) 164.0772 calculate D2E/DX2 analytically ! ! D31 D(5,6,8,9) 50.4907 calculate D2E/DX2 analytically ! ! D32 D(5,6,8,10) -66.036 calculate D2E/DX2 analytically ! ! D33 D(5,6,8,11) 172.1242 calculate D2E/DX2 analytically ! ! D34 D(7,6,8,9) -70.2967 calculate D2E/DX2 analytically ! ! D35 D(7,6,8,10) 173.1766 calculate D2E/DX2 analytically ! ! D36 D(7,6,8,11) 51.3368 calculate D2E/DX2 analytically ! ! D37 D(21,6,8,9) 173.6072 calculate D2E/DX2 analytically ! ! D38 D(21,6,8,10) 57.0804 calculate D2E/DX2 analytically ! ! D39 D(21,6,8,11) -64.7593 calculate D2E/DX2 analytically ! ! D40 D(5,6,21,22) -93.5521 calculate D2E/DX2 analytically ! ! D41 D(7,6,21,22) 25.5918 calculate D2E/DX2 analytically ! ! D42 D(8,6,21,22) 142.7129 calculate D2E/DX2 analytically ! ! D43 D(6,8,11,12) 58.4845 calculate D2E/DX2 analytically ! ! D44 D(6,8,11,13) -61.5368 calculate D2E/DX2 analytically ! ! D45 D(6,8,11,14) 178.7825 calculate D2E/DX2 analytically ! ! D46 D(9,8,11,12) 179.9631 calculate D2E/DX2 analytically ! ! D47 D(9,8,11,13) 59.9418 calculate D2E/DX2 analytically ! ! D48 D(9,8,11,14) -59.7389 calculate D2E/DX2 analytically ! ! D49 D(10,8,11,12) -62.6892 calculate D2E/DX2 analytically ! ! D50 D(10,8,11,13) 177.2896 calculate D2E/DX2 analytically ! ! D51 D(10,8,11,14) 57.6089 calculate D2E/DX2 analytically ! ! D52 D(6,21,22,23) 90.3714 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 -1.133629 0.096712 1.948494 2 6 0 -1.135821 -0.865519 1.445441 3 1 0 -0.421335 -1.519804 1.942847 4 1 0 -2.125562 -1.312922 1.527964 5 6 0 -0.749188 -0.720148 -0.011659 6 6 0 0.598822 0.007306 -0.219545 7 1 0 0.682595 0.272579 -1.276513 8 6 0 1.806421 -0.831837 0.194742 9 1 0 1.737987 -1.814208 -0.270509 10 1 0 1.773216 -0.986696 1.275251 11 6 0 3.123238 -0.174074 -0.195794 12 1 0 3.215172 0.810901 0.256990 13 1 0 3.192565 -0.055771 -1.278122 14 1 0 3.966637 -0.781932 0.129806 15 6 0 -0.802080 -2.041778 -0.761576 16 1 0 -0.209030 -2.794617 -0.248189 17 1 0 -0.429328 -1.936397 -1.780525 18 1 0 -1.831534 -2.393857 -0.805328 19 8 0 -1.806484 0.052568 -0.719877 20 8 0 -2.222123 1.113190 -0.104659 21 8 0 0.688213 1.201838 0.542559 22 8 0 0.270473 2.316346 -0.230717 23 1 0 -0.675443 2.347266 -0.031160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.085797 0.000000 3 H 1.766499 1.089033 0.000000 4 H 1.774216 1.089296 1.766159 0.000000 5 C 2.158067 1.514516 2.137062 2.148540 0.000000 6 C 2.776648 2.557927 2.837027 3.495577 1.545813 7 H 3.705437 3.465679 3.846501 4.273716 2.152989 8 C 3.547075 3.197212 2.914114 4.179642 2.566362 9 H 4.101435 3.478975 3.106170 4.291014 2.729471 10 H 3.174394 2.916529 2.354982 3.920555 2.844241 11 C 4.774120 4.616420 4.353019 5.640764 3.915072 12 H 4.720522 4.811854 4.636645 5.886377 4.258220 13 H 5.399097 5.177684 5.057499 6.143046 4.193178 14 H 5.485650 5.270006 4.804776 6.273092 4.718351 15 C 3.468075 2.523072 2.780527 2.743142 1.520487 16 H 3.747009 2.729238 2.543788 3.003869 2.156650 17 H 4.305246 3.471709 3.746613 3.769884 2.170359 18 H 3.778033 2.808165 3.210155 2.588266 2.145387 19 O 2.752251 2.445664 3.388376 2.649370 1.488803 20 O 2.536431 2.738275 3.790484 2.925884 2.353574 21 O 2.552854 2.901080 3.255647 3.900304 2.463191 22 O 3.412805 3.861533 4.463073 4.691005 3.210606 23 H 3.032153 3.565709 4.349195 4.234464 3.068362 6 7 8 9 10 6 C 0.000000 7 H 1.092963 0.000000 8 C 1.527773 2.155762 0.000000 9 H 2.149002 2.545697 1.089125 0.000000 10 H 2.145147 3.047412 1.092054 1.753679 0.000000 11 C 2.531036 2.706324 1.522885 2.148148 2.155665 12 H 2.778154 3.009214 2.164958 3.058027 2.519415 13 H 2.802153 2.531356 2.166334 2.494630 3.066086 14 H 3.476654 3.724870 2.161768 2.488519 2.482956 15 C 2.540683 2.797439 3.030310 2.597090 3.448769 16 H 2.916200 3.355612 2.847935 2.180041 3.085246 17 H 2.696615 2.523880 3.181242 2.644302 3.884699 18 H 3.466317 3.694961 4.083474 3.655613 4.393532 19 O 2.457209 2.560031 3.830376 4.031136 4.227866 20 O 3.032145 3.243032 4.483518 4.927437 4.719788 21 O 1.419753 2.042688 2.346742 3.295397 2.550245 22 O 2.332296 2.332492 3.528627 4.383681 3.928901 23 H 2.671077 2.774797 4.039477 4.816617 4.337965 11 12 13 14 15 11 C 0.000000 12 H 1.087953 0.000000 13 H 1.090979 1.763008 0.000000 14 H 1.089416 1.765784 1.763167 0.000000 15 C 4.383669 5.031260 4.490906 5.012229 0.000000 16 H 4.239576 4.998012 4.486969 4.650804 1.087218 17 H 4.270583 4.998149 4.111845 4.930178 1.090094 18 H 5.463399 6.071922 5.561631 6.090284 1.088875 19 O 4.962680 5.171689 5.031288 5.894682 2.323112 20 O 5.498931 5.457687 5.662360 6.476666 3.521630 21 O 2.892689 2.572918 3.341891 3.854059 3.800367 22 O 3.787042 3.342974 3.906740 4.836417 4.519450 23 H 4.562263 4.192891 4.721333 5.600598 4.451208 16 17 18 19 20 16 H 0.000000 17 H 1.770064 0.000000 18 H 1.761684 1.768180 0.000000 19 O 3.298607 2.641498 2.448045 0.000000 20 O 4.398192 3.914411 3.597620 1.294669 0.000000 21 O 4.171568 4.061297 4.592923 3.022925 2.982751 22 O 5.133437 4.580114 5.189858 3.110903 2.770651 23 H 5.167553 4.633640 4.941065 2.649382 1.980041 21 22 23 21 O 0.000000 22 O 1.419362 0.000000 23 H 1.871020 0.967232 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 -1.131127 0.123631 1.950321 2 6 0 -1.134045 -0.844553 1.458827 3 1 0 -0.417718 -1.492360 1.962031 4 1 0 -2.123238 -1.291596 1.549461 5 6 0 -0.751572 -0.716373 -0.000982 6 6 0 0.595345 0.009440 -0.221321 7 1 0 0.675989 0.262099 -1.281617 8 6 0 1.804680 -0.823879 0.199605 9 1 0 1.735640 -1.811793 -0.253664 10 1 0 1.774591 -0.965817 1.281978 11 6 0 3.119944 -0.169959 -0.202450 12 1 0 3.212448 0.820426 0.238257 13 1 0 3.186174 -0.064571 -1.286305 14 1 0 3.964671 -0.773313 0.128045 15 6 0 -0.805625 -2.046919 -0.734879 16 1 0 -0.210621 -2.793164 -0.214177 17 1 0 -0.435784 -1.953492 -1.756053 18 1 0 -1.834949 -2.400183 -0.771540 19 8 0 -1.811376 0.047105 -0.715441 20 8 0 -2.226043 1.114737 -0.111801 21 8 0 0.686020 1.213067 0.526181 22 8 0 0.265348 2.317961 -0.259206 23 1 0 -0.680031 2.350636 -0.057393 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6779628 1.1233857 0.8173053 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 619.0889564067 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 619.0727465799 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.61D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p04.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.182038548 A.U. after 1 cycles NFock= 1 Conv=0.51D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 759 NBasis= 759 NAE= 41 NBE= 40 NFC= 0 NFV= 0 NROrb= 759 NOA= 41 NOB= 40 NVA= 718 NVB= 719 **** Warning!!: The largest alpha MO coefficient is 0.12363655D+03 **** Warning!!: The largest beta MO coefficient is 0.12336568D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.08D-14 1.39D-09 XBig12= 7.49D+01 1.15D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.08D-14 1.39D-09 XBig12= 9.36D+00 3.10D-01. 69 vectors produced by pass 2 Test12= 8.08D-14 1.39D-09 XBig12= 5.53D-01 1.00D-01. 69 vectors produced by pass 3 Test12= 8.08D-14 1.39D-09 XBig12= 1.00D-02 1.39D-02. 69 vectors produced by pass 4 Test12= 8.08D-14 1.39D-09 XBig12= 1.32D-04 1.06D-03. 69 vectors produced by pass 5 Test12= 8.08D-14 1.39D-09 XBig12= 1.28D-06 7.45D-05. 69 vectors produced by pass 6 Test12= 8.08D-14 1.39D-09 XBig12= 1.49D-08 8.88D-06. 44 vectors produced by pass 7 Test12= 8.08D-14 1.39D-09 XBig12= 1.60D-10 8.22D-07. 6 vectors produced by pass 8 Test12= 8.08D-14 1.39D-09 XBig12= 1.53D-12 6.52D-08. 3 vectors produced by pass 9 Test12= 8.08D-14 1.39D-09 XBig12= 1.99D-14 7.42D-09. 2 vectors produced by pass 10 Test12= 8.08D-14 1.39D-09 XBig12= 1.01D-15 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 538 with 72 vectors. Isotropic polarizability for W= 0.000000 93.81 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.38284 -19.33234 -19.31265 -19.30197 -10.37344 Alpha occ. eigenvalues -- -10.35425 -10.29968 -10.29894 -10.29065 -10.27744 Alpha occ. eigenvalues -- -1.31933 -1.23547 -1.03107 -0.99417 -0.89916 Alpha occ. eigenvalues -- -0.87065 -0.81430 -0.78792 -0.71929 -0.67230 Alpha occ. eigenvalues -- -0.64076 -0.62782 -0.61319 -0.59189 -0.56450 Alpha occ. eigenvalues -- -0.55091 -0.54674 -0.51769 -0.50683 -0.50374 Alpha occ. eigenvalues -- -0.48835 -0.48514 -0.47207 -0.45135 -0.44853 Alpha occ. eigenvalues -- -0.43794 -0.42946 -0.37998 -0.37728 -0.37461 Alpha occ. eigenvalues -- -0.35678 Alpha virt. eigenvalues -- 0.02573 0.03422 0.03598 0.04231 0.05144 Alpha virt. eigenvalues -- 0.05384 0.05707 0.05840 0.06392 0.07543 Alpha virt. eigenvalues -- 0.07746 0.08221 0.08734 0.09661 0.10530 Alpha virt. eigenvalues -- 0.10865 0.11154 0.11340 0.11943 0.12005 Alpha virt. eigenvalues -- 0.12305 0.13204 0.13423 0.13901 0.14164 Alpha virt. eigenvalues -- 0.14444 0.14799 0.15234 0.15713 0.15988 Alpha virt. eigenvalues -- 0.16408 0.16938 0.17532 0.17891 0.18011 Alpha virt. eigenvalues -- 0.19094 0.19718 0.20228 0.20409 0.20928 Alpha virt. eigenvalues -- 0.21369 0.21658 0.22234 0.22684 0.23233 Alpha virt. eigenvalues -- 0.23683 0.24007 0.24603 0.24953 0.25071 Alpha virt. eigenvalues -- 0.26149 0.26314 0.27028 0.27456 0.27686 Alpha virt. eigenvalues -- 0.28249 0.28437 0.28624 0.29073 0.29639 Alpha virt. eigenvalues -- 0.30224 0.30832 0.30917 0.31354 0.31793 Alpha virt. eigenvalues -- 0.32194 0.32946 0.33705 0.34314 0.34597 Alpha virt. eigenvalues -- 0.34952 0.35440 0.35903 0.36127 0.36771 Alpha virt. eigenvalues -- 0.37282 0.38117 0.38392 0.38766 0.38885 Alpha virt. eigenvalues -- 0.38985 0.39263 0.39613 0.40487 0.41113 Alpha virt. eigenvalues -- 0.41318 0.41587 0.42419 0.42628 0.43103 Alpha virt. eigenvalues -- 0.43346 0.43798 0.43907 0.44618 0.44695 Alpha virt. eigenvalues -- 0.45272 0.45480 0.46029 0.46818 0.47114 Alpha virt. eigenvalues -- 0.47531 0.48030 0.48681 0.49084 0.49241 Alpha virt. eigenvalues -- 0.49780 0.50427 0.50519 0.51243 0.52023 Alpha virt. eigenvalues -- 0.52325 0.52700 0.53381 0.53602 0.53874 Alpha virt. eigenvalues -- 0.54560 0.54848 0.54993 0.56384 0.56814 Alpha virt. eigenvalues -- 0.57729 0.58114 0.58422 0.58829 0.59070 Alpha virt. eigenvalues -- 0.59821 0.60219 0.61011 0.61429 0.62075 Alpha virt. eigenvalues -- 0.62155 0.62585 0.63314 0.63694 0.64325 Alpha virt. eigenvalues -- 0.64510 0.65656 0.66529 0.67325 0.68058 Alpha virt. eigenvalues -- 0.68912 0.69393 0.69902 0.70487 0.71544 Alpha virt. eigenvalues -- 0.72269 0.72707 0.73530 0.74164 0.74647 Alpha virt. eigenvalues -- 0.75309 0.75624 0.76798 0.77700 0.77814 Alpha virt. eigenvalues -- 0.78639 0.79175 0.79679 0.80281 0.80670 Alpha virt. eigenvalues -- 0.81417 0.81473 0.82308 0.83340 0.83578 Alpha virt. eigenvalues -- 0.83789 0.84959 0.85628 0.85884 0.86297 Alpha virt. eigenvalues -- 0.87287 0.87900 0.88157 0.88727 0.88981 Alpha virt. eigenvalues -- 0.89220 0.90468 0.90565 0.90851 0.91247 Alpha virt. eigenvalues -- 0.92021 0.92081 0.92706 0.93766 0.93984 Alpha virt. eigenvalues -- 0.94296 0.94644 0.95824 0.96663 0.97370 Alpha virt. eigenvalues -- 0.97794 0.98819 0.99103 0.99242 0.99977 Alpha virt. eigenvalues -- 1.00664 1.01089 1.01507 1.02490 1.02760 Alpha virt. eigenvalues -- 1.03043 1.04255 1.05147 1.05365 1.06281 Alpha virt. eigenvalues -- 1.06478 1.07596 1.07887 1.08531 1.09009 Alpha virt. eigenvalues -- 1.09274 1.10015 1.10198 1.11018 1.11639 Alpha virt. eigenvalues -- 1.13302 1.13557 1.14013 1.14572 1.15129 Alpha virt. eigenvalues -- 1.16045 1.16533 1.17178 1.17951 1.18033 Alpha virt. eigenvalues -- 1.18718 1.19491 1.20143 1.20686 1.21741 Alpha virt. eigenvalues -- 1.22576 1.23595 1.24850 1.25177 1.25536 Alpha virt. eigenvalues -- 1.25980 1.26725 1.27541 1.27938 1.28748 Alpha virt. eigenvalues -- 1.29323 1.29621 1.30326 1.31233 1.31552 Alpha virt. eigenvalues -- 1.32337 1.33837 1.34438 1.34981 1.35399 Alpha virt. eigenvalues -- 1.36574 1.37266 1.37538 1.37917 1.38661 Alpha virt. eigenvalues -- 1.39428 1.40083 1.40837 1.42452 1.42867 Alpha virt. eigenvalues -- 1.43576 1.44025 1.44596 1.45094 1.45638 Alpha virt. eigenvalues -- 1.47404 1.47645 1.48136 1.48474 1.49317 Alpha virt. eigenvalues -- 1.50691 1.50809 1.51513 1.52886 1.52942 Alpha virt. eigenvalues -- 1.53693 1.54438 1.55380 1.56185 1.56775 Alpha virt. eigenvalues -- 1.57559 1.57802 1.58310 1.58523 1.59603 Alpha virt. eigenvalues -- 1.59901 1.60783 1.61126 1.62047 1.62853 Alpha virt. eigenvalues -- 1.63114 1.64126 1.64456 1.64798 1.64940 Alpha virt. eigenvalues -- 1.65969 1.66536 1.66997 1.67555 1.68379 Alpha virt. eigenvalues -- 1.69353 1.69691 1.70167 1.71245 1.71393 Alpha virt. eigenvalues -- 1.72731 1.73225 1.74689 1.75150 1.75958 Alpha virt. eigenvalues -- 1.76261 1.76799 1.77834 1.78326 1.79485 Alpha virt. eigenvalues -- 1.80426 1.81056 1.81540 1.82404 1.83024 Alpha virt. eigenvalues -- 1.83736 1.84426 1.85356 1.86297 1.87151 Alpha virt. eigenvalues -- 1.88326 1.88429 1.88615 1.89056 1.89703 Alpha virt. eigenvalues -- 1.90640 1.91736 1.93043 1.94752 1.95198 Alpha virt. eigenvalues -- 1.95617 1.95835 1.97455 1.97521 1.98862 Alpha virt. eigenvalues -- 1.99957 2.00370 2.02111 2.02446 2.03176 Alpha virt. eigenvalues -- 2.04639 2.05040 2.06173 2.06450 2.07661 Alpha virt. eigenvalues -- 2.08680 2.10985 2.11075 2.11971 2.12611 Alpha virt. eigenvalues -- 2.13737 2.14018 2.15373 2.15902 2.16795 Alpha virt. eigenvalues -- 2.17445 2.18684 2.19004 2.19160 2.19965 Alpha virt. eigenvalues -- 2.20572 2.21722 2.22971 2.23932 2.24306 Alpha virt. eigenvalues -- 2.25799 2.26612 2.27547 2.28984 2.30865 Alpha virt. eigenvalues -- 2.31587 2.32434 2.33559 2.34353 2.35141 Alpha virt. eigenvalues -- 2.35575 2.36299 2.37298 2.38700 2.39504 Alpha virt. eigenvalues -- 2.39988 2.40596 2.43231 2.43939 2.46051 Alpha virt. eigenvalues -- 2.46402 2.47615 2.48478 2.50320 2.51362 Alpha virt. eigenvalues -- 2.53002 2.53783 2.55277 2.57169 2.57756 Alpha virt. eigenvalues -- 2.59890 2.62935 2.63213 2.65410 2.66411 Alpha virt. eigenvalues -- 2.66903 2.68343 2.70630 2.72262 2.73149 Alpha virt. eigenvalues -- 2.74153 2.76376 2.78238 2.80955 2.82901 Alpha virt. eigenvalues -- 2.84101 2.84405 2.85852 2.87535 2.88081 Alpha virt. eigenvalues -- 2.92053 2.93307 2.97123 2.97635 2.99753 Alpha virt. eigenvalues -- 3.01095 3.02025 3.04781 3.05038 3.07892 Alpha virt. eigenvalues -- 3.09310 3.10316 3.13676 3.14994 3.17343 Alpha virt. eigenvalues -- 3.17993 3.19760 3.21571 3.24172 3.26414 Alpha virt. eigenvalues -- 3.27346 3.27928 3.29684 3.31118 3.32796 Alpha virt. eigenvalues -- 3.33535 3.34528 3.34857 3.37087 3.38037 Alpha virt. eigenvalues -- 3.38553 3.40481 3.41984 3.42812 3.44515 Alpha virt. eigenvalues -- 3.47030 3.47535 3.47742 3.49375 3.50892 Alpha virt. eigenvalues -- 3.52200 3.53160 3.53843 3.54033 3.54783 Alpha virt. eigenvalues -- 3.55581 3.57027 3.57420 3.59121 3.59895 Alpha virt. eigenvalues -- 3.60816 3.62563 3.62967 3.64582 3.66407 Alpha virt. eigenvalues -- 3.66742 3.67261 3.68655 3.69494 3.70079 Alpha virt. eigenvalues -- 3.71013 3.71414 3.71682 3.72982 3.74183 Alpha virt. eigenvalues -- 3.74927 3.75843 3.77616 3.78909 3.79787 Alpha virt. eigenvalues -- 3.81040 3.82641 3.83354 3.84203 3.85880 Alpha virt. eigenvalues -- 3.86259 3.88550 3.89888 3.91111 3.91481 Alpha virt. eigenvalues -- 3.93139 3.93591 3.95435 3.96134 3.97212 Alpha virt. eigenvalues -- 3.99143 4.00060 4.01616 4.02284 4.03019 Alpha virt. eigenvalues -- 4.04513 4.05134 4.06157 4.08333 4.08662 Alpha virt. eigenvalues -- 4.09235 4.10303 4.12041 4.12780 4.14115 Alpha virt. eigenvalues -- 4.15633 4.17000 4.17410 4.18334 4.19363 Alpha virt. eigenvalues -- 4.20658 4.22135 4.23424 4.24161 4.25894 Alpha virt. eigenvalues -- 4.26351 4.27393 4.28207 4.29824 4.31382 Alpha virt. eigenvalues -- 4.32067 4.33803 4.36879 4.37168 4.37739 Alpha virt. eigenvalues -- 4.38923 4.42091 4.43795 4.44243 4.45706 Alpha virt. eigenvalues -- 4.47756 4.49121 4.50323 4.50794 4.52434 Alpha virt. eigenvalues -- 4.54015 4.54782 4.57095 4.58686 4.58740 Alpha virt. eigenvalues -- 4.60219 4.62339 4.63226 4.64306 4.65339 Alpha virt. eigenvalues -- 4.65944 4.66883 4.67840 4.68944 4.71701 Alpha virt. eigenvalues -- 4.72419 4.73013 4.74904 4.75511 4.76443 Alpha virt. eigenvalues -- 4.78070 4.80646 4.81431 4.84978 4.85473 Alpha virt. eigenvalues -- 4.86768 4.88633 4.89354 4.90645 4.91984 Alpha virt. eigenvalues -- 4.93003 4.94185 4.96401 4.97594 4.98114 Alpha virt. eigenvalues -- 4.99767 5.00735 5.02376 5.05357 5.05719 Alpha virt. eigenvalues -- 5.07574 5.10555 5.10967 5.11489 5.12775 Alpha virt. eigenvalues -- 5.13699 5.14246 5.15493 5.17319 5.19716 Alpha virt. eigenvalues -- 5.20723 5.21440 5.22417 5.23586 5.25407 Alpha virt. eigenvalues -- 5.27141 5.27951 5.29578 5.31436 5.32131 Alpha virt. eigenvalues -- 5.33123 5.35405 5.36345 5.37584 5.38670 Alpha virt. eigenvalues -- 5.40833 5.41541 5.45346 5.46691 5.48703 Alpha virt. eigenvalues -- 5.49086 5.51286 5.51617 5.55878 5.58521 Alpha virt. eigenvalues -- 5.58959 5.59564 5.61415 5.66410 5.69206 Alpha virt. eigenvalues -- 5.73601 5.75072 5.78742 5.79643 5.83520 Alpha virt. eigenvalues -- 5.85440 5.88215 5.90706 5.91798 5.94805 Alpha virt. eigenvalues -- 5.94969 5.96845 5.99655 6.01122 6.02284 Alpha virt. eigenvalues -- 6.04783 6.08244 6.08920 6.09825 6.12242 Alpha virt. eigenvalues -- 6.14249 6.22461 6.26004 6.31467 6.34217 Alpha virt. eigenvalues -- 6.35863 6.37096 6.42404 6.47187 6.50054 Alpha virt. eigenvalues -- 6.51512 6.53229 6.55150 6.57287 6.58816 Alpha virt. eigenvalues -- 6.58970 6.61525 6.63804 6.66554 6.67769 Alpha virt. eigenvalues -- 6.68971 6.69935 6.71519 6.75298 6.76966 Alpha virt. eigenvalues -- 6.80724 6.81771 6.85894 6.86916 6.90245 Alpha virt. eigenvalues -- 6.94669 6.96370 7.00280 7.01348 7.04102 Alpha virt. eigenvalues -- 7.05064 7.07156 7.10069 7.14898 7.17521 Alpha virt. eigenvalues -- 7.20240 7.23411 7.27021 7.28794 7.31981 Alpha virt. eigenvalues -- 7.36736 7.42494 7.47596 7.50321 7.52689 Alpha virt. eigenvalues -- 7.69797 7.79793 7.85470 7.92211 8.02041 Alpha virt. eigenvalues -- 8.25456 8.37454 8.48606 14.10613 15.52649 Alpha virt. eigenvalues -- 15.95158 15.97390 17.53031 17.80018 18.14401 Alpha virt. eigenvalues -- 18.28855 18.41363 19.66000 Beta occ. eigenvalues -- -19.37320 -19.31632 -19.31265 -19.30172 -10.37378 Beta occ. eigenvalues -- -10.35397 -10.29965 -10.29892 -10.29052 -10.27743 Beta occ. eigenvalues -- -1.29061 -1.23483 -1.02682 -0.97433 -0.89036 Beta occ. eigenvalues -- -0.86143 -0.81327 -0.78667 -0.71501 -0.66585 Beta occ. eigenvalues -- -0.63932 -0.61602 -0.59146 -0.58121 -0.55139 Beta occ. eigenvalues -- -0.54792 -0.52114 -0.51366 -0.50505 -0.49372 Beta occ. eigenvalues -- -0.48551 -0.48055 -0.47174 -0.45022 -0.43993 Beta occ. eigenvalues -- -0.43646 -0.42903 -0.37765 -0.36440 -0.35194 Beta virt. eigenvalues -- -0.04600 0.02574 0.03432 0.03596 0.04255 Beta virt. eigenvalues -- 0.05141 0.05400 0.05735 0.05857 0.06389 Beta virt. eigenvalues -- 0.07560 0.07747 0.08235 0.08748 0.09697 Beta virt. eigenvalues -- 0.10550 0.10883 0.11167 0.11351 0.11979 Beta virt. eigenvalues -- 0.12125 0.12336 0.13221 0.13542 0.13944 Beta virt. eigenvalues -- 0.14229 0.14446 0.14833 0.15270 0.15757 Beta virt. eigenvalues -- 0.16010 0.16523 0.17073 0.17569 0.17952 Beta virt. eigenvalues -- 0.18116 0.19163 0.19760 0.20285 0.20450 Beta virt. eigenvalues -- 0.21050 0.21507 0.21787 0.22459 0.22738 Beta virt. eigenvalues -- 0.23310 0.23852 0.24074 0.24633 0.24994 Beta virt. eigenvalues -- 0.25107 0.26196 0.26447 0.27047 0.27512 Beta virt. eigenvalues -- 0.27849 0.28479 0.28618 0.28812 0.29234 Beta virt. eigenvalues -- 0.29732 0.30297 0.30913 0.31026 0.31470 Beta virt. eigenvalues -- 0.31845 0.32200 0.33022 0.33735 0.34332 Beta virt. eigenvalues -- 0.34621 0.34958 0.35465 0.35947 0.36238 Beta virt. eigenvalues -- 0.36792 0.37295 0.38153 0.38392 0.38861 Beta virt. eigenvalues -- 0.38920 0.39060 0.39315 0.39631 0.40553 Beta virt. eigenvalues -- 0.41137 0.41345 0.41597 0.42434 0.42659 Beta virt. eigenvalues -- 0.43136 0.43399 0.43849 0.43924 0.44613 Beta virt. eigenvalues -- 0.44752 0.45322 0.45526 0.46038 0.46868 Beta virt. eigenvalues -- 0.47125 0.47579 0.48101 0.48690 0.49096 Beta virt. eigenvalues -- 0.49274 0.49801 0.50452 0.50533 0.51267 Beta virt. eigenvalues -- 0.52019 0.52363 0.52734 0.53400 0.53628 Beta virt. eigenvalues -- 0.53878 0.54627 0.54872 0.54999 0.56394 Beta virt. eigenvalues -- 0.56832 0.57753 0.58152 0.58453 0.58900 Beta virt. eigenvalues -- 0.59096 0.59870 0.60248 0.61016 0.61465 Beta virt. eigenvalues -- 0.62156 0.62194 0.62639 0.63335 0.63725 Beta virt. eigenvalues -- 0.64357 0.64605 0.65701 0.66567 0.67410 Beta virt. eigenvalues -- 0.68092 0.69004 0.69436 0.69950 0.70546 Beta virt. eigenvalues -- 0.71565 0.72293 0.72761 0.73555 0.74192 Beta virt. eigenvalues -- 0.74719 0.75378 0.75671 0.76839 0.77724 Beta virt. eigenvalues -- 0.77828 0.78661 0.79199 0.79732 0.80463 Beta virt. eigenvalues -- 0.80752 0.81430 0.81569 0.82343 0.83409 Beta virt. eigenvalues -- 0.83618 0.83833 0.85021 0.85720 0.85910 Beta virt. eigenvalues -- 0.86395 0.87316 0.87953 0.88225 0.88788 Beta virt. eigenvalues -- 0.88997 0.89253 0.90518 0.90698 0.90900 Beta virt. eigenvalues -- 0.91272 0.92072 0.92114 0.92799 0.93804 Beta virt. eigenvalues -- 0.94026 0.94379 0.94784 0.95889 0.96729 Beta virt. eigenvalues -- 0.97386 0.97868 0.98890 0.99237 0.99286 Beta virt. eigenvalues -- 1.00059 1.00744 1.01158 1.01655 1.02523 Beta virt. eigenvalues -- 1.02826 1.03166 1.04356 1.05250 1.05389 Beta virt. eigenvalues -- 1.06356 1.06636 1.07742 1.07908 1.08572 Beta virt. eigenvalues -- 1.09095 1.09352 1.10039 1.10260 1.11048 Beta virt. eigenvalues -- 1.11741 1.13343 1.13592 1.14097 1.14626 Beta virt. eigenvalues -- 1.15131 1.16092 1.16609 1.17194 1.17947 Beta virt. eigenvalues -- 1.18107 1.18745 1.19536 1.20239 1.20832 Beta virt. eigenvalues -- 1.21818 1.22633 1.23629 1.24905 1.25199 Beta virt. eigenvalues -- 1.25572 1.26050 1.26790 1.27562 1.27997 Beta virt. eigenvalues -- 1.28779 1.29372 1.29646 1.30364 1.31264 Beta virt. eigenvalues -- 1.31586 1.32541 1.33977 1.34509 1.35017 Beta virt. eigenvalues -- 1.35429 1.36711 1.37316 1.37590 1.38059 Beta virt. eigenvalues -- 1.38696 1.39469 1.40118 1.40908 1.42498 Beta virt. eigenvalues -- 1.42934 1.43664 1.44258 1.44755 1.45197 Beta virt. eigenvalues -- 1.45742 1.47476 1.47708 1.48190 1.48583 Beta virt. eigenvalues -- 1.49390 1.50745 1.50829 1.51593 1.52955 Beta virt. eigenvalues -- 1.52986 1.53734 1.54477 1.55486 1.56245 Beta virt. eigenvalues -- 1.56840 1.57616 1.57888 1.58342 1.58599 Beta virt. eigenvalues -- 1.59701 1.59951 1.60853 1.61180 1.62080 Beta virt. eigenvalues -- 1.62942 1.63182 1.64161 1.64510 1.64828 Beta virt. eigenvalues -- 1.65041 1.66005 1.66618 1.67064 1.67606 Beta virt. eigenvalues -- 1.68473 1.69394 1.69742 1.70241 1.71291 Beta virt. eigenvalues -- 1.71423 1.72810 1.73243 1.74732 1.75220 Beta virt. eigenvalues -- 1.76018 1.76354 1.76968 1.77879 1.78418 Beta virt. eigenvalues -- 1.79561 1.80512 1.81144 1.81635 1.82490 Beta virt. eigenvalues -- 1.83083 1.83820 1.84480 1.85409 1.86362 Beta virt. eigenvalues -- 1.87219 1.88459 1.88512 1.88638 1.89123 Beta virt. eigenvalues -- 1.89837 1.90745 1.91813 1.93111 1.94814 Beta virt. eigenvalues -- 1.95377 1.95708 1.95880 1.97506 1.97559 Beta virt. eigenvalues -- 1.98981 2.00054 2.00486 2.02261 2.02624 Beta virt. eigenvalues -- 2.03290 2.04744 2.05199 2.06291 2.06610 Beta virt. eigenvalues -- 2.07840 2.08995 2.11111 2.11319 2.12263 Beta virt. eigenvalues -- 2.12824 2.13780 2.14161 2.15666 2.16017 Beta virt. eigenvalues -- 2.16912 2.17570 2.18811 2.19148 2.19319 Beta virt. eigenvalues -- 2.20071 2.21028 2.21925 2.23130 2.24335 Beta virt. eigenvalues -- 2.24735 2.25939 2.27370 2.27721 2.29110 Beta virt. eigenvalues -- 2.31019 2.31911 2.32693 2.33701 2.34671 Beta virt. eigenvalues -- 2.35228 2.35669 2.36578 2.37498 2.38930 Beta virt. eigenvalues -- 2.40164 2.40287 2.40868 2.43330 2.44292 Beta virt. eigenvalues -- 2.46243 2.46679 2.48019 2.48564 2.50642 Beta virt. eigenvalues -- 2.51850 2.53211 2.53991 2.55575 2.57314 Beta virt. eigenvalues -- 2.57910 2.60158 2.63225 2.63412 2.65761 Beta virt. eigenvalues -- 2.66547 2.67097 2.68715 2.70836 2.72609 Beta virt. eigenvalues -- 2.73282 2.74502 2.76860 2.78453 2.81096 Beta virt. eigenvalues -- 2.83019 2.84313 2.84712 2.86061 2.87760 Beta virt. eigenvalues -- 2.88444 2.92366 2.93462 2.97389 2.97904 Beta virt. eigenvalues -- 3.00112 3.01343 3.02303 3.04951 3.05372 Beta virt. eigenvalues -- 3.08192 3.09581 3.10472 3.14098 3.15220 Beta virt. eigenvalues -- 3.17469 3.18118 3.20162 3.21796 3.24347 Beta virt. eigenvalues -- 3.26614 3.27643 3.28028 3.29765 3.31206 Beta virt. eigenvalues -- 3.32837 3.33734 3.34744 3.34976 3.37203 Beta virt. eigenvalues -- 3.38178 3.38678 3.40705 3.42054 3.43093 Beta virt. eigenvalues -- 3.44625 3.47265 3.47618 3.47978 3.49413 Beta virt. eigenvalues -- 3.51098 3.52334 3.53190 3.53940 3.54088 Beta virt. eigenvalues -- 3.54858 3.55658 3.57112 3.57566 3.59169 Beta virt. eigenvalues -- 3.59976 3.60843 3.62589 3.63025 3.64640 Beta virt. eigenvalues -- 3.66476 3.66861 3.67297 3.68698 3.69549 Beta virt. eigenvalues -- 3.70138 3.71116 3.71524 3.71742 3.73028 Beta virt. eigenvalues -- 3.74232 3.74966 3.75877 3.77642 3.78953 Beta virt. eigenvalues -- 3.79838 3.81069 3.82695 3.83404 3.84256 Beta virt. eigenvalues -- 3.85949 3.86307 3.88612 3.89959 3.91230 Beta virt. eigenvalues -- 3.91526 3.93205 3.93656 3.95473 3.96177 Beta virt. eigenvalues -- 3.97249 3.99179 4.00105 4.01651 4.02318 Beta virt. eigenvalues -- 4.03073 4.04568 4.05229 4.06176 4.08412 Beta virt. eigenvalues -- 4.08734 4.09272 4.10350 4.12176 4.12859 Beta virt. eigenvalues -- 4.14172 4.15677 4.17119 4.17516 4.18389 Beta virt. eigenvalues -- 4.19454 4.20845 4.22208 4.23490 4.24241 Beta virt. eigenvalues -- 4.25948 4.26407 4.27451 4.28295 4.30038 Beta virt. eigenvalues -- 4.31449 4.32151 4.33835 4.37118 4.37296 Beta virt. eigenvalues -- 4.37865 4.39076 4.42127 4.43858 4.44321 Beta virt. eigenvalues -- 4.45914 4.47934 4.49138 4.50429 4.50843 Beta virt. eigenvalues -- 4.52678 4.54218 4.55021 4.57136 4.58728 Beta virt. eigenvalues -- 4.58984 4.60357 4.62532 4.63459 4.64391 Beta virt. eigenvalues -- 4.65516 4.65990 4.66983 4.67901 4.68999 Beta virt. eigenvalues -- 4.71728 4.72630 4.73208 4.75143 4.75991 Beta virt. eigenvalues -- 4.76842 4.78898 4.81383 4.81542 4.85223 Beta virt. eigenvalues -- 4.85577 4.87130 4.88760 4.89760 4.90899 Beta virt. eigenvalues -- 4.92126 4.93136 4.94542 4.96464 4.97774 Beta virt. eigenvalues -- 4.98339 5.00263 5.00849 5.02461 5.05461 Beta virt. eigenvalues -- 5.05862 5.07685 5.10680 5.11051 5.11564 Beta virt. eigenvalues -- 5.12807 5.13863 5.14347 5.15570 5.17405 Beta virt. eigenvalues -- 5.19794 5.20809 5.21537 5.22487 5.23717 Beta virt. eigenvalues -- 5.25480 5.27212 5.28001 5.29618 5.31461 Beta virt. eigenvalues -- 5.32198 5.33173 5.35486 5.36429 5.37602 Beta virt. eigenvalues -- 5.38739 5.40864 5.41595 5.45357 5.46770 Beta virt. eigenvalues -- 5.48746 5.49104 5.51390 5.51726 5.55912 Beta virt. eigenvalues -- 5.58554 5.59013 5.59635 5.61449 5.66482 Beta virt. eigenvalues -- 5.69300 5.73816 5.75142 5.78850 5.79979 Beta virt. eigenvalues -- 5.83908 5.85617 5.88422 5.90785 5.91949 Beta virt. eigenvalues -- 5.94970 5.95334 5.96971 5.99852 6.01184 Beta virt. eigenvalues -- 6.02335 6.05218 6.08456 6.09684 6.11012 Beta virt. eigenvalues -- 6.12600 6.15082 6.22726 6.26752 6.32316 Beta virt. eigenvalues -- 6.35489 6.37237 6.39272 6.42704 6.48563 Beta virt. eigenvalues -- 6.50376 6.52581 6.54328 6.56154 6.58309 Beta virt. eigenvalues -- 6.58926 6.60447 6.61889 6.65170 6.67792 Beta virt. eigenvalues -- 6.68259 6.69709 6.70628 6.72594 6.75825 Beta virt. eigenvalues -- 6.78148 6.81755 6.82621 6.87453 6.90244 Beta virt. eigenvalues -- 6.93366 6.95772 6.97268 7.01074 7.01902 Beta virt. eigenvalues -- 7.05397 7.07616 7.08513 7.11152 7.15271 Beta virt. eigenvalues -- 7.18199 7.21797 7.25562 7.28291 7.29830 Beta virt. eigenvalues -- 7.33768 7.38158 7.43261 7.48632 7.50663 Beta virt. eigenvalues -- 7.55560 7.69934 7.79873 7.86263 7.92564 Beta virt. eigenvalues -- 8.03385 8.25556 8.37561 8.49569 14.13191 Beta virt. eigenvalues -- 15.52818 15.96398 15.97438 17.53043 17.80015 Beta virt. eigenvalues -- 18.14445 18.28896 18.41373 19.66019 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.395956 0.398242 -0.017954 -0.006960 -0.077473 -0.087370 2 C 0.398242 7.060762 0.375599 0.505552 -0.715265 -0.275211 3 H -0.017954 0.375599 0.375923 0.010373 0.016553 -0.000387 4 H -0.006960 0.505552 0.010373 0.403509 -0.090931 0.003073 5 C -0.077473 -0.715265 0.016553 -0.090931 7.888400 -0.585935 6 C -0.087370 -0.275211 -0.000387 0.003073 -0.585935 6.405059 7 H -0.011702 0.027402 0.012753 0.001304 -0.309095 0.411289 8 C 0.000097 0.002362 0.004864 0.004519 0.131495 -0.305075 9 H -0.000637 0.012048 0.005332 0.000629 0.012158 -0.034052 10 H -0.001106 -0.000432 -0.009744 -0.001598 -0.061773 -0.075038 11 C 0.000839 -0.001027 -0.000469 0.000743 -0.021927 0.010260 12 H -0.000018 -0.000557 -0.000059 0.000132 0.019104 -0.034102 13 H 0.000340 0.002185 -0.000576 0.000108 0.000521 -0.014359 14 H 0.000046 0.000029 -0.000632 0.000073 -0.007248 -0.005986 15 C 0.049143 -0.124642 -0.060186 -0.045837 -1.017397 -0.049539 16 H 0.002694 -0.014047 0.001300 -0.001856 -0.064345 0.033257 17 H 0.004275 0.030319 -0.004213 0.001482 -0.031149 -0.070441 18 H -0.001654 -0.063605 -0.004761 -0.014656 -0.152811 0.015905 19 O 0.001504 0.078069 0.000634 0.002929 -0.508634 0.149861 20 O 0.017948 0.001565 -0.008338 0.005594 -0.124029 0.024304 21 O 0.005450 0.055722 0.005029 0.004874 -0.109548 -0.143571 22 O -0.002115 0.000922 0.001253 -0.000235 0.011894 -0.076329 23 H 0.007436 -0.002244 -0.002150 0.000010 0.050845 -0.057622 7 8 9 10 11 12 1 H -0.011702 0.000097 -0.000637 -0.001106 0.000839 -0.000018 2 C 0.027402 0.002362 0.012048 -0.000432 -0.001027 -0.000557 3 H 0.012753 0.004864 0.005332 -0.009744 -0.000469 -0.000059 4 H 0.001304 0.004519 0.000629 -0.001598 0.000743 0.000132 5 C -0.309095 0.131495 0.012158 -0.061773 -0.021927 0.019104 6 C 0.411289 -0.305075 -0.034052 -0.075038 0.010260 -0.034102 7 H 0.883568 -0.111527 0.029755 -0.003841 -0.028078 -0.007884 8 C -0.111527 6.085380 0.403873 0.492378 -0.144551 0.011080 9 H 0.029755 0.403873 0.408108 -0.019678 -0.035378 -0.000640 10 H -0.003841 0.492378 -0.019678 0.472276 -0.031360 -0.005018 11 C -0.028078 -0.144551 -0.035378 -0.031360 6.104414 0.372817 12 H -0.007884 0.011080 -0.000640 -0.005018 0.372817 0.350722 13 H -0.020604 0.012909 -0.003048 -0.004996 0.386580 0.013549 14 H -0.004896 -0.036133 -0.011231 0.005535 0.434422 -0.011262 15 C -0.154636 -0.016719 -0.033722 0.021569 -0.003140 -0.002395 16 H 0.011663 -0.016121 -0.010359 0.000344 -0.000194 -0.000549 17 H -0.064769 0.014058 -0.014650 0.001187 0.002083 0.000314 18 H -0.007282 0.004770 0.000319 0.002000 -0.000962 -0.000046 19 O 0.084647 -0.009359 0.004525 0.005624 -0.001547 -0.000291 20 O -0.019159 -0.006875 -0.001498 -0.000245 0.001923 0.000162 21 O -0.112988 0.085076 -0.008943 0.034033 0.000977 -0.012006 22 O -0.001343 -0.022393 0.001118 -0.006938 0.008517 0.002890 23 H -0.011655 0.007296 -0.000065 -0.000011 -0.000910 0.000061 13 14 15 16 17 18 1 H 0.000340 0.000046 0.049143 0.002694 0.004275 -0.001654 2 C 0.002185 0.000029 -0.124642 -0.014047 0.030319 -0.063605 3 H -0.000576 -0.000632 -0.060186 0.001300 -0.004213 -0.004761 4 H 0.000108 0.000073 -0.045837 -0.001856 0.001482 -0.014656 5 C 0.000521 -0.007248 -1.017397 -0.064345 -0.031149 -0.152811 6 C -0.014359 -0.005986 -0.049539 0.033257 -0.070441 0.015905 7 H -0.020604 -0.004896 -0.154636 0.011663 -0.064769 -0.007282 8 C 0.012909 -0.036133 -0.016719 -0.016121 0.014058 0.004770 9 H -0.003048 -0.011231 -0.033722 -0.010359 -0.014650 0.000319 10 H -0.004996 0.005535 0.021569 0.000344 0.001187 0.002000 11 C 0.386580 0.434422 -0.003140 -0.000194 0.002083 -0.000962 12 H 0.013549 -0.011262 -0.002395 -0.000549 0.000314 -0.000046 13 H 0.373491 -0.001477 0.003000 0.000198 0.002375 -0.000215 14 H -0.001477 0.373948 0.003691 0.000360 0.000244 0.000059 15 C 0.003000 0.003691 7.418053 0.360068 0.422034 0.571058 16 H 0.000198 0.000360 0.360068 0.398448 -0.032397 -0.006380 17 H 0.002375 0.000244 0.422034 -0.032397 0.459376 -0.008907 18 H -0.000215 0.000059 0.571058 -0.006380 -0.008907 0.472893 19 O -0.000183 -0.000068 -0.005833 -0.002424 0.014359 0.025128 20 O 0.000302 0.000129 0.027221 0.001703 -0.005840 -0.001643 21 O 0.000871 0.008312 -0.008349 0.003380 0.000185 -0.003422 22 O -0.002802 -0.000463 -0.006116 -0.001462 -0.000077 0.000561 23 H 0.000054 -0.000022 0.008649 -0.000083 0.000611 0.000148 19 20 21 22 23 1 H 0.001504 0.017948 0.005450 -0.002115 0.007436 2 C 0.078069 0.001565 0.055722 0.000922 -0.002244 3 H 0.000634 -0.008338 0.005029 0.001253 -0.002150 4 H 0.002929 0.005594 0.004874 -0.000235 0.000010 5 C -0.508634 -0.124029 -0.109548 0.011894 0.050845 6 C 0.149861 0.024304 -0.143571 -0.076329 -0.057622 7 H 0.084647 -0.019159 -0.112988 -0.001343 -0.011655 8 C -0.009359 -0.006875 0.085076 -0.022393 0.007296 9 H 0.004525 -0.001498 -0.008943 0.001118 -0.000065 10 H 0.005624 -0.000245 0.034033 -0.006938 -0.000011 11 C -0.001547 0.001923 0.000977 0.008517 -0.000910 12 H -0.000291 0.000162 -0.012006 0.002890 0.000061 13 H -0.000183 0.000302 0.000871 -0.002802 0.000054 14 H -0.000068 0.000129 0.008312 -0.000463 -0.000022 15 C -0.005833 0.027221 -0.008349 -0.006116 0.008649 16 H -0.002424 0.001703 0.003380 -0.001462 -0.000083 17 H 0.014359 -0.005840 0.000185 -0.000077 0.000611 18 H 0.025128 -0.001643 -0.003422 0.000561 0.000148 19 O 8.752919 -0.322842 0.032247 -0.018224 -0.003134 20 O -0.322842 8.881450 -0.003003 -0.019964 -0.010791 21 O 0.032247 -0.003003 8.924751 -0.193368 0.014205 22 O -0.018224 -0.019964 -0.193368 8.587719 0.176578 23 H -0.003134 -0.010791 0.014205 0.176578 0.566918 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.004515 -0.000846 -0.002209 0.002295 -0.006841 0.006577 2 C -0.000846 -0.013642 0.006885 -0.001276 0.007468 0.026560 3 H -0.002209 0.006885 0.000582 -0.001890 0.003087 -0.006981 4 H 0.002295 -0.001276 -0.001890 0.002672 -0.005334 0.002661 5 C -0.006841 0.007468 0.003087 -0.005334 -0.057583 0.083397 6 C 0.006577 0.026560 -0.006981 0.002661 0.083397 -0.051691 7 H -0.002169 0.000987 0.000518 -0.000323 -0.000556 -0.050302 8 C -0.001094 -0.006268 0.002045 -0.000497 -0.019979 0.030881 9 H 0.000187 -0.000317 -0.000139 0.000088 -0.002770 0.003844 10 H -0.001105 -0.002584 0.001286 -0.000418 -0.000276 0.000979 11 C 0.000134 -0.000258 -0.000115 0.000069 -0.001842 0.006223 12 H 0.000168 0.000132 -0.000071 0.000031 -0.000644 0.002005 13 H -0.000003 -0.000098 0.000060 -0.000008 0.000311 -0.000831 14 H -0.000013 -0.000054 0.000004 0.000001 0.000391 -0.000421 15 C 0.001293 -0.004532 -0.002468 0.001650 -0.013911 -0.008535 16 H 0.000212 0.002789 -0.001328 0.000468 0.006012 -0.010035 17 H -0.000018 -0.000479 0.000352 -0.000074 -0.000357 0.004412 18 H 0.000493 -0.000667 -0.000840 0.000505 -0.013315 0.002414 19 O 0.004660 -0.004951 -0.001654 0.001801 -0.030145 -0.035748 20 O -0.008306 -0.010430 0.002282 -0.004591 0.041764 0.008586 21 O 0.000155 0.000576 0.000083 0.000025 0.002534 -0.006929 22 O -0.000315 -0.001297 0.000195 -0.000146 -0.004616 0.002957 23 H -0.000606 -0.000438 0.000208 -0.000149 -0.000221 -0.001433 7 8 9 10 11 12 1 H -0.002169 -0.001094 0.000187 -0.001105 0.000134 0.000168 2 C 0.000987 -0.006268 -0.000317 -0.002584 -0.000258 0.000132 3 H 0.000518 0.002045 -0.000139 0.001286 -0.000115 -0.000071 4 H -0.000323 -0.000497 0.000088 -0.000418 0.000069 0.000031 5 C -0.000556 -0.019979 -0.002770 -0.000276 -0.001842 -0.000644 6 C -0.050302 0.030881 0.003844 0.000979 0.006223 0.002005 7 H 0.044663 0.003918 0.000495 0.004959 -0.003853 -0.001056 8 C 0.003918 -0.008596 -0.001127 -0.006206 -0.001186 -0.000210 9 H 0.000495 -0.001127 0.001181 -0.001707 -0.000046 0.000127 10 H 0.004959 -0.006206 -0.001707 0.004266 -0.000527 -0.000779 11 C -0.003853 -0.001186 -0.000046 -0.000527 0.001445 0.000018 12 H -0.001056 -0.000210 0.000127 -0.000779 0.000018 -0.000018 13 H -0.002484 0.001515 0.000465 -0.000960 -0.000099 0.000624 14 H 0.000331 0.000024 -0.000133 0.000683 0.000369 -0.000193 15 C -0.008710 0.003128 -0.000663 0.000260 0.000366 0.000204 16 H -0.001386 0.002333 0.000137 0.000883 0.000000 -0.000028 17 H 0.001341 -0.000114 -0.000016 -0.000230 -0.000069 0.000030 18 H -0.001536 -0.000029 0.000010 -0.000233 0.000147 0.000023 19 O 0.028310 0.001647 0.000247 0.000568 -0.000606 -0.000312 20 O -0.015847 0.001191 0.000210 -0.000173 0.000632 0.000220 21 O 0.002368 0.000575 -0.000016 0.000828 -0.000162 -0.000311 22 O 0.001598 -0.000526 -0.000060 -0.000219 0.000118 0.000166 23 H 0.002065 -0.000289 -0.000094 0.000113 -0.000274 -0.000070 13 14 15 16 17 18 1 H -0.000003 -0.000013 0.001293 0.000212 -0.000018 0.000493 2 C -0.000098 -0.000054 -0.004532 0.002789 -0.000479 -0.000667 3 H 0.000060 0.000004 -0.002468 -0.001328 0.000352 -0.000840 4 H -0.000008 0.000001 0.001650 0.000468 -0.000074 0.000505 5 C 0.000311 0.000391 -0.013911 0.006012 -0.000357 -0.013315 6 C -0.000831 -0.000421 -0.008535 -0.010035 0.004412 0.002414 7 H -0.002484 0.000331 -0.008710 -0.001386 0.001341 -0.001536 8 C 0.001515 0.000024 0.003128 0.002333 -0.000114 -0.000029 9 H 0.000465 -0.000133 -0.000663 0.000137 -0.000016 0.000010 10 H -0.000960 0.000683 0.000260 0.000883 -0.000230 -0.000233 11 C -0.000099 0.000369 0.000366 0.000000 -0.000069 0.000147 12 H 0.000624 -0.000193 0.000204 -0.000028 0.000030 0.000023 13 H 0.003127 -0.001367 -0.000221 -0.000062 0.000013 -0.000020 14 H -0.001367 0.000679 -0.000061 0.000030 -0.000038 0.000010 15 C -0.000221 -0.000061 0.029939 -0.000688 -0.002011 0.007542 16 H -0.000062 0.000030 -0.000688 -0.006666 0.005114 0.001385 17 H 0.000013 -0.000038 -0.002011 0.005114 -0.005737 -0.002057 18 H -0.000020 0.000010 0.007542 0.001385 -0.002057 0.004180 19 O -0.000084 0.000037 0.009920 0.000964 -0.000966 0.002839 20 O 0.000032 -0.000009 -0.001408 -0.000023 -0.000139 0.000368 21 O -0.000027 0.000034 -0.000801 -0.000002 0.000140 -0.000199 22 O 0.000112 -0.000021 0.000355 0.000159 -0.000139 -0.000024 23 H -0.000050 0.000004 0.000122 0.000052 -0.000041 -0.000009 19 20 21 22 23 1 H 0.004660 -0.008306 0.000155 -0.000315 -0.000606 2 C -0.004951 -0.010430 0.000576 -0.001297 -0.000438 3 H -0.001654 0.002282 0.000083 0.000195 0.000208 4 H 0.001801 -0.004591 0.000025 -0.000146 -0.000149 5 C -0.030145 0.041764 0.002534 -0.004616 -0.000221 6 C -0.035748 0.008586 -0.006929 0.002957 -0.001433 7 H 0.028310 -0.015847 0.002368 0.001598 0.002065 8 C 0.001647 0.001191 0.000575 -0.000526 -0.000289 9 H 0.000247 0.000210 -0.000016 -0.000060 -0.000094 10 H 0.000568 -0.000173 0.000828 -0.000219 0.000113 11 C -0.000606 0.000632 -0.000162 0.000118 -0.000274 12 H -0.000312 0.000220 -0.000311 0.000166 -0.000070 13 H -0.000084 0.000032 -0.000027 0.000112 -0.000050 14 H 0.000037 -0.000009 0.000034 -0.000021 0.000004 15 C 0.009920 -0.001408 -0.000801 0.000355 0.000122 16 H 0.000964 -0.000023 -0.000002 0.000159 0.000052 17 H -0.000966 -0.000139 0.000140 -0.000139 -0.000041 18 H 0.002839 0.000368 -0.000199 -0.000024 -0.000009 19 O 0.519928 -0.176961 -0.000328 0.003698 0.003191 20 O -0.176961 0.836043 0.001704 -0.003401 -0.005801 21 O -0.000328 0.001704 0.000113 0.001187 -0.000310 22 O 0.003698 -0.003401 0.001187 0.008456 0.002608 23 H 0.003191 -0.005801 -0.000310 0.002608 -0.005237 Mulliken charges and spin densities: 1 2 1 H 0.323020 -0.002837 2 C -1.353749 -0.002741 3 H 0.299858 -0.000105 4 H 0.217172 -0.002438 5 C 1.746592 -0.013426 6 C 0.762010 0.008589 7 H 0.407078 0.003330 8 C -0.591406 0.001137 9 H 0.296037 -0.000096 10 H 0.186832 -0.000592 11 C -1.054030 0.000483 12 H 0.303998 0.000055 13 H 0.251779 -0.000055 14 H 0.252573 0.000287 15 C -1.355974 0.010768 16 H 0.336803 0.000320 17 H 0.279540 -0.001085 18 H 0.173502 0.000987 19 O -0.279907 0.326052 20 O -0.438075 0.665943 21 O -0.579913 0.001236 22 O -0.439622 0.010845 23 H 0.255880 -0.006657 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.513699 -0.008122 5 C 1.746592 -0.013426 6 C 1.169089 0.011919 8 C -0.108537 0.000449 11 C -0.245680 0.000770 15 C -0.566129 0.010990 19 O -0.279907 0.326052 20 O -0.438075 0.665943 21 O -0.579913 0.001236 22 O -0.183742 0.004187 APT charges: 1 1 H 0.037709 2 C -0.049352 3 H 0.025024 4 H 0.003316 5 C 0.367008 6 C 0.341766 7 H -0.017838 8 C 0.062798 9 H -0.015796 10 H -0.016934 11 C 0.054254 12 H 0.012421 13 H -0.016698 14 H -0.023292 15 C -0.016244 16 H 0.017066 17 H 0.006345 18 H 0.010663 19 O -0.275242 20 O -0.173981 21 O -0.330707 22 O -0.295768 23 H 0.293483 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.016696 5 C 0.367008 6 C 0.323928 8 C 0.030068 11 C 0.026684 15 C 0.017830 19 O -0.275242 20 O -0.173981 21 O -0.330707 22 O -0.002285 Electronic spatial extent (au): = 1548.0489 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5754 Y= -3.6526 Z= 0.2331 Tot= 3.7050 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.8646 YY= -62.2472 ZZ= -60.9396 XY= -0.9726 XZ= -2.0119 YZ= 0.1041 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5141 YY= 0.1032 ZZ= 1.4109 XY= -0.9726 XZ= -2.0119 YZ= 0.1041 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0341 YYY= 7.9221 ZZZ= -2.1451 XYY= -12.7818 XXY= -2.9923 XXZ= 3.9521 XZZ= -2.9551 YZZ= 2.8924 YYZ= 0.3009 XYZ= -1.3497 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1084.6157 YYYY= -653.7327 ZZZZ= -254.5340 XXXY= 12.7421 XXXZ= 1.6329 YYYX= -26.3782 YYYZ= 3.1581 ZZZX= 3.3467 ZZZY= 0.4763 XXYY= -283.2682 XXZZ= -222.5983 YYZZ= -152.7502 XXYZ= 0.0133 YYXZ= 4.0238 ZZXY= -2.8636 N-N= 6.190727465799D+02 E-N=-2.495777144716D+03 KE= 5.340802752563D+02 Exact polarizability: 100.344 -4.556 99.226 -1.113 0.107 81.846 Approx polarizability: 98.420 -6.725 107.456 0.550 0.674 95.169 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00012 -0.55533 -0.19816 -0.18524 2 C(13) 0.00155 1.74510 0.62269 0.58210 3 H(1) -0.00049 -2.20268 -0.78597 -0.73474 4 H(1) -0.00015 -0.65675 -0.23434 -0.21907 5 C(13) -0.00919 -10.33363 -3.68730 -3.44693 6 C(13) 0.01182 13.28232 4.73946 4.43051 7 H(1) -0.00024 -1.09305 -0.39003 -0.36460 8 C(13) 0.00061 0.68485 0.24437 0.22844 9 H(1) 0.00004 0.15746 0.05618 0.05252 10 H(1) -0.00001 -0.03941 -0.01406 -0.01315 11 C(13) 0.00031 0.34797 0.12417 0.11607 12 H(1) -0.00001 -0.05738 -0.02047 -0.01914 13 H(1) 0.00000 -0.00513 -0.00183 -0.00171 14 H(1) 0.00006 0.28753 0.10260 0.09591 15 C(13) 0.00005 0.05894 0.02103 0.01966 16 H(1) -0.00027 -1.18619 -0.42326 -0.39567 17 H(1) -0.00009 -0.39398 -0.14058 -0.13142 18 H(1) -0.00004 -0.16411 -0.05856 -0.05474 19 O(17) 0.04227 -25.62562 -9.14386 -8.54779 20 O(17) 0.04101 -24.85883 -8.87025 -8.29201 21 O(17) 0.00042 -0.25677 -0.09162 -0.08565 22 O(17) 0.00038 -0.23119 -0.08249 -0.07712 23 H(1) -0.00100 -4.47861 -1.59808 -1.49390 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.003914 -0.004641 0.008555 2 Atom -0.009065 -0.005967 0.015032 3 Atom -0.000993 -0.000046 0.001040 4 Atom -0.005962 0.002675 0.003287 5 Atom 0.003711 0.001499 -0.005211 6 Atom 0.025732 -0.011121 -0.014612 7 Atom 0.009411 -0.005803 -0.003608 8 Atom 0.004479 -0.002023 -0.002456 9 Atom 0.001598 0.000135 -0.001733 10 Atom 0.001736 -0.001031 -0.000705 11 Atom 0.002673 -0.001203 -0.001470 12 Atom 0.001942 -0.000907 -0.001035 13 Atom 0.001768 -0.000937 -0.000830 14 Atom 0.001145 -0.000485 -0.000660 15 Atom -0.000744 0.006688 -0.005944 16 Atom -0.000861 0.003233 -0.002372 17 Atom -0.001227 0.003513 -0.002286 18 Atom -0.005186 0.010747 -0.005560 19 Atom 0.432112 -0.156752 -0.275359 20 Atom 0.620885 -0.216698 -0.404187 21 Atom 0.009682 -0.003544 -0.006137 22 Atom 0.047501 -0.019253 -0.028247 23 Atom 0.018056 0.001334 -0.019390 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002661 0.007599 -0.004681 2 Atom -0.005301 0.001680 -0.006780 3 Atom -0.002901 0.002786 -0.003468 4 Atom 0.000036 -0.000116 -0.008657 5 Atom -0.007843 0.005174 -0.005222 6 Atom 0.005136 0.002032 -0.000253 7 Atom -0.001127 -0.004946 0.000015 8 Atom -0.002659 0.002018 -0.000580 9 Atom -0.002293 0.000172 -0.000039 10 Atom -0.001480 0.001569 -0.000755 11 Atom -0.000020 -0.000014 -0.000049 12 Atom 0.000068 0.000363 0.000052 13 Atom -0.000363 -0.000542 0.000047 14 Atom -0.000461 0.000172 -0.000072 15 Atom -0.007945 -0.001991 0.001577 16 Atom -0.003119 0.000169 -0.000623 17 Atom -0.004736 -0.002514 0.003761 18 Atom -0.000873 -0.000160 0.001687 19 Atom 0.954354 -0.857506 -0.698299 20 Atom 1.601023 -1.438727 -1.139587 21 Atom 0.005286 0.002582 -0.000230 22 Atom 0.023732 -0.006292 -0.002609 23 Atom 0.023823 0.002787 0.004243 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0076 -4.064 -1.450 -1.355 0.9012 0.2569 -0.3491 1 H(1) Bbb -0.0061 -3.257 -1.162 -1.086 -0.1243 0.9247 0.3597 Bcc 0.0137 7.321 2.612 2.442 0.4152 -0.2808 0.8653 Baa -0.0133 -1.790 -0.639 -0.597 0.7567 0.6446 0.1092 2 C(13) Bbb -0.0041 -0.546 -0.195 -0.182 -0.6426 0.7025 0.3059 Bcc 0.0174 2.336 0.834 0.779 0.1204 -0.3016 0.9458 Baa -0.0035 -1.853 -0.661 -0.618 0.7033 0.7029 0.1060 3 H(1) Bbb -0.0028 -1.472 -0.525 -0.491 -0.5193 0.4062 0.7519 Bcc 0.0062 3.324 1.186 1.109 0.4854 -0.5839 0.6507 Baa -0.0060 -3.187 -1.137 -1.063 0.9829 0.1283 0.1322 4 H(1) Bbb -0.0057 -3.026 -1.080 -1.009 -0.1841 0.7080 0.6818 Bcc 0.0116 6.213 2.217 2.072 -0.0061 -0.6945 0.7195 Baa -0.0082 -1.099 -0.392 -0.366 -0.1563 0.3676 0.9167 5 C(13) Bbb -0.0052 -0.701 -0.250 -0.234 0.7015 0.6947 -0.1589 Bcc 0.0134 1.800 0.642 0.600 0.6953 -0.6183 0.3665 Baa -0.0148 -1.986 -0.709 -0.662 -0.0703 0.1658 0.9836 6 C(13) Bbb -0.0117 -1.574 -0.562 -0.525 -0.1245 0.9769 -0.1736 Bcc 0.0265 3.560 1.270 1.188 0.9897 0.1347 0.0481 Baa -0.0060 -3.217 -1.148 -1.073 0.1867 0.9076 0.3760 7 H(1) Bbb -0.0051 -2.730 -0.974 -0.911 0.2642 -0.4150 0.8706 Bcc 0.0111 5.946 2.122 1.983 0.9462 -0.0632 -0.3173 Baa -0.0031 -0.416 -0.149 -0.139 -0.3956 -0.6009 0.6945 8 C(13) Bbb -0.0028 -0.382 -0.136 -0.127 0.0788 0.7312 0.6776 Bcc 0.0060 0.799 0.285 0.266 0.9150 -0.3228 0.2419 Baa -0.0018 -0.939 -0.335 -0.313 -0.2026 -0.2254 0.9530 9 H(1) Bbb -0.0015 -0.810 -0.289 -0.270 0.5543 0.7759 0.3013 Bcc 0.0033 1.749 0.624 0.583 0.8073 -0.5893 0.0323 Baa -0.0017 -0.903 -0.322 -0.301 0.2773 0.9234 0.2652 10 H(1) Bbb -0.0015 -0.784 -0.280 -0.261 -0.4768 -0.1074 0.8724 Bcc 0.0032 1.687 0.602 0.563 0.8341 -0.3684 0.4105 Baa -0.0015 -0.198 -0.071 -0.066 0.0043 0.1755 0.9845 11 C(13) Bbb -0.0012 -0.160 -0.057 -0.053 0.0045 0.9845 -0.1755 Bcc 0.0027 0.359 0.128 0.120 1.0000 -0.0052 -0.0034 Baa -0.0011 -0.581 -0.207 -0.194 -0.1105 -0.2331 0.9662 12 H(1) Bbb -0.0009 -0.479 -0.171 -0.160 -0.0523 0.9721 0.2285 Bcc 0.0020 1.061 0.378 0.354 0.9925 0.0253 0.1196 Baa -0.0010 -0.531 -0.189 -0.177 0.1923 0.9080 0.3723 13 H(1) Bbb -0.0009 -0.495 -0.177 -0.165 0.1289 -0.3995 0.9076 Bcc 0.0019 1.026 0.366 0.342 0.9728 -0.1265 -0.1939 Baa -0.0007 -0.366 -0.131 -0.122 -0.0094 0.3164 0.9486 14 H(1) Bbb -0.0006 -0.319 -0.114 -0.106 0.2714 0.9138 -0.3021 Bcc 0.0013 0.685 0.244 0.228 0.9624 -0.2546 0.0945 Baa -0.0069 -0.925 -0.330 -0.308 0.5641 0.2383 0.7906 15 C(13) Bbb -0.0052 -0.694 -0.248 -0.232 0.6270 0.4994 -0.5979 Bcc 0.0121 1.619 0.578 0.540 -0.5373 0.8329 0.1324 Baa -0.0026 -1.410 -0.503 -0.470 0.7076 0.4346 0.5572 16 H(1) Bbb -0.0023 -1.242 -0.443 -0.414 -0.5261 -0.2025 0.8260 Bcc 0.0050 2.652 0.946 0.885 -0.4718 0.8776 -0.0854 Baa -0.0043 -2.311 -0.825 -0.771 0.7028 0.0858 0.7062 17 H(1) Bbb -0.0040 -2.149 -0.767 -0.717 0.5175 0.6194 -0.5903 Bcc 0.0084 4.460 1.592 1.488 -0.4881 0.7804 0.3910 Baa -0.0057 -3.064 -1.093 -1.022 0.1360 -0.0937 0.9863 18 H(1) Bbb -0.0052 -2.788 -0.995 -0.930 0.9892 0.0678 -0.1300 Bcc 0.0110 5.852 2.088 1.952 -0.0547 0.9933 0.1019 Baa -0.9180 66.426 23.702 22.157 -0.0797 0.7262 0.6828 19 O(17) Bbb -0.8237 59.600 21.267 19.880 0.7099 -0.4396 0.5503 Bcc 1.7417 -126.026 -44.969 -42.038 0.6998 0.5286 -0.4805 Baa -1.4641 105.944 37.803 35.339 -0.3421 0.8342 0.4325 20 O(17) Bbb -1.4178 102.592 36.608 34.221 0.6384 -0.1314 0.7584 Bcc 2.8820 -208.536 -74.411 -69.560 0.6895 0.5356 -0.4876 Baa -0.0071 0.514 0.184 0.172 -0.2753 0.4629 0.8426 21 O(17) Bbb -0.0047 0.343 0.122 0.114 -0.2094 0.8265 -0.5225 Bcc 0.0118 -0.857 -0.306 -0.286 0.9383 0.3203 0.1306 Baa -0.0289 2.095 0.747 0.699 -0.0049 0.2711 0.9625 22 O(17) Bbb -0.0267 1.930 0.689 0.644 -0.3142 0.9134 -0.2588 Bcc 0.0556 -4.025 -1.436 -1.343 0.9494 0.3037 -0.0807 Baa -0.0205 -10.931 -3.900 -3.646 0.1374 -0.3315 0.9334 23 H(1) Bbb -0.0149 -7.931 -2.830 -2.646 -0.5687 0.7451 0.3484 Bcc 0.0354 18.862 6.730 6.292 0.8110 0.5787 0.0861 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -6.4481 -0.0014 -0.0011 0.0003 4.0144 7.2198 Low frequencies --- 31.4113 82.5415 98.9708 Diagonal vibrational polarizability: 14.5969696 24.6917979 12.4013301 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 -- 31.3520 82.5263 98.9656 Red. masses -- 4.2739 1.9869 5.1582 Frc consts -- 0.0025 0.0080 0.0298 IR Inten -- 0.3579 0.2013 1.9456 Atom AN X Y Z X Y Z X Y Z 1 1 0.17 -0.18 0.08 0.09 0.00 0.01 0.18 0.19 -0.03 2 6 0.04 -0.12 -0.04 0.04 0.00 0.01 0.04 0.18 -0.02 3 1 -0.03 -0.27 -0.14 0.02 -0.03 -0.01 -0.04 0.09 -0.02 4 1 -0.01 0.00 -0.06 0.02 0.05 0.04 -0.02 0.32 0.01 5 6 0.01 0.00 -0.03 -0.01 -0.01 0.00 0.04 0.08 -0.03 6 6 0.02 -0.01 0.00 -0.01 -0.02 -0.05 0.08 0.01 -0.06 7 1 0.10 -0.11 -0.01 -0.04 -0.01 -0.05 0.09 -0.01 -0.07 8 6 -0.01 0.03 0.18 -0.01 -0.05 -0.11 0.03 -0.06 -0.04 9 1 -0.02 -0.05 0.36 0.08 0.06 -0.37 -0.02 -0.03 -0.11 10 1 -0.04 0.23 0.20 -0.10 -0.32 -0.15 -0.04 -0.13 -0.05 11 6 0.02 -0.06 0.10 0.00 0.11 0.18 0.10 -0.14 0.07 12 1 0.01 0.03 -0.09 -0.03 -0.04 0.53 0.20 -0.21 0.19 13 1 0.07 -0.28 0.08 0.07 0.49 0.22 0.14 -0.02 0.08 14 1 0.00 0.00 0.26 -0.01 0.00 0.02 0.03 -0.28 0.01 15 6 -0.02 0.07 -0.15 -0.05 -0.01 0.01 -0.01 0.03 0.05 16 1 0.00 0.02 -0.25 0.01 0.00 -0.03 -0.02 0.05 0.08 17 1 -0.06 0.17 -0.16 -0.14 -0.01 -0.02 -0.04 -0.03 0.04 18 1 -0.02 0.07 -0.14 -0.05 -0.03 0.10 -0.02 0.06 0.10 19 8 0.05 0.11 0.04 -0.03 0.00 0.03 0.09 0.09 -0.10 20 8 -0.05 -0.04 0.25 0.02 0.01 0.05 -0.22 -0.12 0.05 21 8 -0.04 0.06 -0.10 0.01 -0.02 -0.05 0.17 0.01 -0.07 22 8 -0.03 -0.03 -0.23 0.04 -0.02 -0.07 -0.26 -0.03 0.10 23 1 -0.01 0.07 -0.15 0.04 0.02 -0.06 -0.21 -0.20 0.36 4 5 6 A A A Frequencies -- 154.5835 193.3597 209.3676 Red. masses -- 5.3838 1.6979 2.2511 Frc consts -- 0.0758 0.0374 0.0581 IR Inten -- 4.5232 1.5052 4.1573 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.07 0.01 0.29 -0.01 0.04 -0.11 -0.05 0.04 2 6 0.14 -0.08 0.01 0.03 0.02 0.00 -0.09 -0.04 0.01 3 1 0.28 0.05 -0.02 -0.11 -0.19 -0.07 -0.14 -0.07 0.04 4 1 0.22 -0.24 0.08 -0.08 0.26 0.03 -0.11 -0.03 -0.07 5 6 0.02 0.01 -0.02 0.00 -0.02 -0.01 0.01 -0.01 0.04 6 6 -0.01 0.07 -0.06 0.01 -0.05 -0.03 0.02 -0.04 0.07 7 1 0.00 0.02 -0.08 0.02 -0.05 -0.03 0.02 -0.08 0.06 8 6 -0.07 0.00 0.02 0.04 0.01 0.02 0.05 -0.01 0.05 9 1 -0.12 -0.01 0.06 0.10 -0.02 0.07 0.04 -0.01 0.05 10 1 -0.16 0.05 0.02 0.02 0.07 0.03 0.12 -0.01 0.05 11 6 0.04 -0.16 0.12 0.00 0.09 0.01 -0.01 0.04 -0.07 12 1 0.13 -0.17 0.11 -0.23 0.23 -0.25 0.20 -0.13 0.28 13 1 0.15 -0.20 0.12 0.12 -0.21 -0.01 -0.31 0.45 -0.04 14 1 -0.08 -0.27 0.21 0.05 0.32 0.30 0.04 -0.15 -0.54 15 6 0.07 0.04 -0.08 -0.10 -0.02 0.00 0.00 0.01 0.00 16 1 0.00 0.00 -0.06 0.08 0.01 -0.15 -0.05 -0.02 0.01 17 1 0.15 0.08 -0.04 -0.37 0.01 -0.09 0.07 0.03 0.02 18 1 0.06 0.06 -0.18 -0.09 -0.09 0.27 -0.01 0.05 -0.08 19 8 -0.21 -0.14 0.15 0.02 0.02 -0.01 0.07 0.06 0.00 20 8 0.18 0.16 -0.11 0.09 0.06 -0.03 0.11 0.08 -0.01 21 8 0.08 0.07 -0.09 0.00 -0.06 -0.01 0.01 0.00 0.00 22 8 -0.21 0.05 0.04 -0.08 -0.05 0.05 -0.15 -0.09 -0.05 23 1 -0.22 -0.21 0.09 -0.08 -0.11 0.07 -0.13 -0.16 0.02 7 8 9 A A A Frequencies -- 223.7105 247.8598 264.2740 Red. masses -- 1.2364 1.2801 4.7596 Frc consts -- 0.0365 0.0463 0.1959 IR Inten -- 0.1975 1.2150 2.1776 Atom AN X Y Z X Y Z X Y Z 1 1 0.46 -0.07 0.13 0.21 -0.03 0.06 -0.01 0.08 -0.12 2 6 0.02 -0.01 0.01 -0.05 0.01 -0.01 0.13 0.03 -0.03 3 1 -0.24 -0.40 -0.12 -0.25 -0.24 -0.05 0.29 0.21 -0.02 4 1 -0.17 0.41 0.00 -0.18 0.28 -0.06 0.23 -0.15 0.08 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.04 -0.06 6 6 -0.01 0.03 0.01 -0.02 0.01 -0.02 -0.03 0.04 -0.06 7 1 -0.01 0.04 0.01 -0.04 0.01 -0.02 -0.02 0.13 -0.03 8 6 -0.02 0.03 0.02 -0.03 -0.02 -0.05 -0.04 0.04 -0.06 9 1 -0.06 0.02 0.05 -0.03 0.01 -0.10 -0.12 0.05 -0.08 10 1 -0.02 0.05 0.02 -0.05 -0.08 -0.06 -0.08 0.01 -0.06 11 6 0.00 -0.05 -0.02 -0.03 0.01 0.00 0.05 -0.12 0.02 12 1 0.17 -0.13 0.14 -0.14 0.07 -0.10 0.19 -0.17 0.09 13 1 -0.12 0.13 -0.01 0.07 -0.11 0.00 0.11 -0.06 0.03 14 1 -0.03 -0.21 -0.22 -0.02 0.11 0.16 -0.06 -0.28 0.01 15 6 0.02 -0.01 0.00 0.07 -0.03 0.03 -0.08 -0.12 0.08 16 1 0.17 0.04 -0.11 -0.24 -0.08 0.30 -0.19 -0.12 0.20 17 1 -0.16 0.04 -0.06 0.48 -0.15 0.17 -0.06 -0.31 0.07 18 1 0.04 -0.10 0.16 0.03 0.12 -0.35 -0.13 0.00 0.12 19 8 -0.01 -0.05 0.00 0.01 0.01 0.00 0.16 0.07 -0.08 20 8 0.00 -0.03 -0.03 0.06 0.00 0.05 0.17 -0.02 0.08 21 8 -0.02 0.04 0.01 0.01 0.01 -0.02 -0.31 0.02 0.05 22 8 0.03 0.06 0.01 -0.02 0.01 0.00 -0.08 0.09 0.03 23 1 0.02 0.06 -0.04 -0.01 0.00 0.03 -0.12 0.13 -0.16 10 11 12 A A A Frequencies -- 286.3406 299.5598 329.0457 Red. masses -- 1.8182 3.2956 2.6708 Frc consts -- 0.0878 0.1742 0.1704 IR Inten -- 0.6201 2.2544 1.9399 Atom AN X Y Z X Y Z X Y Z 1 1 0.30 0.07 -0.03 -0.30 0.00 -0.13 0.01 0.31 -0.24 2 6 0.17 0.05 0.01 -0.10 -0.02 -0.09 0.01 0.21 -0.04 3 1 0.21 0.03 -0.08 -0.03 0.12 0.00 0.01 0.32 0.10 4 1 0.16 0.11 0.18 -0.03 -0.19 -0.16 0.00 0.24 0.05 5 6 0.00 -0.01 -0.04 -0.03 -0.03 -0.07 0.00 0.01 -0.05 6 6 0.00 -0.04 -0.02 -0.02 -0.01 -0.10 -0.02 -0.02 -0.01 7 1 0.07 -0.05 -0.02 0.01 -0.11 -0.13 0.04 0.00 0.00 8 6 -0.01 0.01 0.10 -0.04 0.07 0.09 -0.06 -0.05 0.03 9 1 0.01 -0.06 0.24 0.00 -0.04 0.32 -0.03 -0.05 0.04 10 1 -0.01 0.17 0.12 -0.10 0.32 0.13 -0.07 -0.02 0.03 11 6 -0.07 0.06 0.00 -0.06 0.05 0.02 -0.11 -0.01 -0.01 12 1 -0.03 0.00 0.12 0.04 -0.01 0.13 -0.13 -0.02 0.01 13 1 -0.24 0.21 0.01 -0.20 0.18 0.02 -0.19 0.02 -0.01 14 1 -0.01 0.03 -0.21 -0.05 -0.04 -0.18 -0.07 0.02 -0.08 15 6 -0.07 0.00 -0.05 -0.05 -0.12 0.06 0.18 0.02 -0.07 16 1 -0.37 -0.13 0.13 0.02 -0.03 0.10 0.45 0.14 -0.20 17 1 0.24 -0.09 0.06 -0.15 -0.25 0.01 0.03 0.17 -0.12 18 1 -0.14 0.23 -0.34 -0.04 -0.15 0.21 0.27 -0.26 0.05 19 8 -0.02 0.00 -0.01 -0.01 -0.02 -0.03 -0.04 -0.02 0.01 20 8 -0.04 0.00 -0.04 0.09 -0.06 0.11 0.08 -0.02 0.10 21 8 0.00 -0.05 0.00 0.15 0.01 -0.14 -0.05 -0.06 0.02 22 8 0.03 -0.03 0.03 0.04 0.13 0.10 -0.01 -0.07 0.00 23 1 0.03 -0.02 0.01 0.07 0.12 0.26 -0.02 -0.08 -0.05 13 14 15 A A A Frequencies -- 344.0010 392.6180 443.5802 Red. masses -- 3.4020 3.0067 3.0306 Frc consts -- 0.2372 0.2731 0.3513 IR Inten -- 4.3538 2.4863 9.1637 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 0.17 -0.19 0.10 -0.20 0.09 0.00 0.04 0.08 2 6 -0.11 0.12 -0.08 0.06 -0.10 -0.09 -0.03 0.00 0.15 3 1 -0.23 0.09 0.07 0.10 -0.20 -0.26 -0.03 0.03 0.19 4 1 -0.18 0.26 -0.13 0.08 -0.13 -0.10 -0.04 0.03 0.21 5 6 -0.02 -0.03 -0.06 -0.02 0.06 -0.08 -0.05 -0.07 0.11 6 6 0.05 -0.01 -0.03 0.00 -0.01 -0.05 -0.08 -0.11 -0.10 7 1 0.06 0.03 -0.02 0.07 0.02 -0.04 -0.22 -0.21 -0.14 8 6 0.16 0.10 0.01 0.01 0.01 0.02 0.02 0.05 -0.02 9 1 0.18 0.03 0.14 0.06 -0.03 0.11 0.11 -0.04 0.16 10 1 0.16 0.22 0.02 -0.01 0.11 0.03 -0.03 0.23 0.00 11 6 0.25 0.01 -0.01 0.01 0.00 0.00 0.07 -0.01 0.01 12 1 0.39 -0.03 0.05 0.06 -0.02 0.03 0.15 -0.04 0.06 13 1 0.27 0.05 0.00 -0.01 0.02 0.00 0.14 0.03 0.02 14 1 0.16 -0.13 -0.04 0.00 -0.04 -0.04 0.00 -0.11 0.03 15 6 -0.07 -0.04 -0.04 0.14 -0.06 0.15 0.09 0.02 -0.05 16 1 -0.20 -0.08 0.06 0.28 0.21 0.37 0.16 0.02 -0.15 17 1 0.08 -0.11 0.01 0.13 -0.30 0.13 0.18 0.27 0.00 18 1 -0.10 0.06 -0.16 0.21 -0.29 0.28 0.15 -0.13 -0.23 19 8 -0.17 -0.06 0.07 -0.10 0.14 -0.02 0.08 0.06 0.02 20 8 0.00 0.01 0.07 -0.10 0.15 0.00 -0.05 0.06 -0.05 21 8 -0.07 -0.05 0.03 -0.04 -0.07 0.01 -0.09 -0.11 -0.14 22 8 0.02 -0.04 0.01 0.01 -0.08 0.00 0.01 0.06 0.06 23 1 -0.02 -0.10 -0.16 0.02 -0.02 0.02 0.09 0.33 0.35 16 17 18 A A A Frequencies -- 478.6389 522.7577 553.1823 Red. masses -- 1.2690 2.9554 3.2489 Frc consts -- 0.1713 0.4758 0.5858 IR Inten -- 119.5991 7.4701 13.3090 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 -0.01 0.02 -0.01 -0.06 0.14 -0.23 -0.07 0.05 2 6 -0.01 -0.01 0.02 -0.01 -0.01 0.05 -0.02 -0.01 -0.08 3 1 -0.03 -0.01 0.04 0.05 -0.03 -0.05 -0.23 -0.10 0.09 4 1 -0.02 -0.02 -0.02 0.02 -0.07 0.08 -0.06 -0.01 -0.52 5 6 0.02 -0.01 0.02 -0.05 0.04 0.02 0.19 0.11 0.01 6 6 0.02 -0.03 -0.03 -0.09 0.08 -0.06 0.08 0.02 -0.14 7 1 0.02 -0.07 -0.04 -0.23 0.19 -0.05 0.12 0.03 -0.14 8 6 0.01 -0.03 0.01 -0.12 0.21 -0.08 -0.03 -0.02 0.00 9 1 0.02 -0.04 0.02 -0.09 0.10 0.16 -0.03 -0.07 0.12 10 1 -0.01 -0.01 0.01 -0.18 0.45 -0.05 -0.14 0.15 0.01 11 6 -0.01 0.00 0.00 0.01 0.01 0.02 -0.07 -0.01 0.01 12 1 -0.05 0.00 0.01 0.22 -0.03 0.06 -0.11 -0.02 0.04 13 1 -0.04 0.02 0.00 0.20 0.00 0.03 -0.11 0.04 0.01 14 1 0.01 0.03 -0.02 -0.19 -0.22 0.13 -0.02 0.03 -0.04 15 6 0.01 0.01 0.00 -0.01 0.07 0.03 -0.01 0.17 0.08 16 1 0.02 0.00 -0.01 -0.01 0.06 0.00 -0.12 0.06 0.06 17 1 0.02 0.03 0.01 0.00 0.12 0.03 -0.10 0.07 0.04 18 1 0.02 0.00 0.00 -0.01 0.06 -0.01 -0.09 0.39 0.19 19 8 0.02 0.02 0.01 0.04 -0.01 -0.06 0.07 -0.09 0.14 20 8 -0.03 0.01 0.00 0.06 -0.06 0.01 -0.02 -0.03 -0.04 21 8 -0.01 -0.01 -0.05 0.08 -0.06 0.05 -0.11 -0.09 -0.03 22 8 0.01 0.07 0.06 0.04 -0.18 0.00 0.01 -0.04 0.02 23 1 -0.20 -0.56 -0.77 -0.03 -0.38 -0.28 0.05 0.15 0.17 19 20 21 A A A Frequencies -- 599.2295 770.0342 785.0891 Red. masses -- 3.9900 1.9462 2.1901 Frc consts -- 0.8441 0.6799 0.7953 IR Inten -- 3.2327 2.3070 3.9850 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 -0.15 0.31 -0.08 -0.03 0.16 -0.09 -0.02 0.13 2 6 0.00 -0.01 0.03 -0.02 -0.01 0.12 0.00 -0.02 0.12 3 1 0.20 -0.08 -0.34 -0.08 -0.04 0.18 -0.11 -0.04 0.25 4 1 0.08 -0.18 0.17 -0.03 -0.01 0.02 -0.02 -0.01 -0.05 5 6 -0.16 0.16 -0.02 0.07 -0.02 0.02 0.13 -0.04 0.03 6 6 -0.02 -0.07 0.01 0.07 0.04 -0.08 0.07 0.05 -0.03 7 1 0.07 -0.17 -0.01 0.01 0.20 -0.05 0.17 -0.04 -0.05 8 6 0.09 -0.11 0.05 0.03 -0.10 -0.07 -0.01 0.08 0.07 9 1 0.15 -0.09 0.00 -0.07 -0.30 0.41 0.02 0.28 -0.38 10 1 0.16 -0.15 0.04 0.02 0.44 0.01 -0.15 -0.39 0.00 11 6 0.07 0.01 -0.01 -0.01 -0.03 -0.01 -0.02 0.01 0.03 12 1 -0.01 0.02 -0.01 -0.37 -0.09 0.21 0.25 0.09 -0.22 13 1 0.01 0.02 -0.01 0.13 0.25 0.03 -0.28 -0.24 -0.02 14 1 0.15 0.09 -0.06 0.11 0.17 0.05 -0.04 -0.09 -0.12 15 6 -0.01 0.25 0.11 0.02 -0.03 -0.01 0.02 -0.01 0.01 16 1 0.03 0.33 0.16 -0.03 -0.13 -0.10 -0.07 -0.18 -0.12 17 1 0.07 0.28 0.14 -0.04 0.01 -0.03 -0.06 0.02 -0.02 18 1 0.04 0.13 0.01 -0.01 0.05 0.01 -0.04 0.18 0.04 19 8 -0.09 -0.07 -0.16 -0.08 0.03 -0.10 -0.12 0.04 -0.13 20 8 0.13 -0.12 0.04 0.02 0.00 0.02 0.02 0.00 0.03 21 8 -0.07 -0.04 -0.06 -0.01 0.04 0.07 -0.03 -0.04 -0.05 22 8 -0.01 0.05 0.02 -0.01 0.01 -0.03 0.02 -0.03 0.02 23 1 -0.01 0.05 -0.01 0.00 0.04 0.04 0.02 0.02 0.04 22 23 24 A A A Frequencies -- 830.1058 944.7746 954.6871 Red. masses -- 2.7628 1.6717 1.5231 Frc consts -- 1.1217 0.8792 0.8179 IR Inten -- 6.1043 3.1821 1.3155 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 -0.07 0.33 -0.06 -0.08 0.30 0.09 0.13 -0.38 2 6 -0.07 0.02 0.15 -0.02 0.05 0.05 -0.01 -0.10 0.06 3 1 0.02 -0.03 -0.04 0.03 -0.05 -0.14 -0.07 0.11 0.40 4 1 -0.02 -0.09 0.21 0.03 -0.08 -0.02 -0.11 0.17 0.25 5 6 -0.14 0.12 -0.09 0.02 0.09 -0.03 0.00 -0.05 -0.07 6 6 0.13 0.11 -0.14 0.06 -0.01 0.11 0.05 -0.04 0.00 7 1 0.29 0.21 -0.11 0.27 -0.22 0.07 0.11 -0.02 0.01 8 6 0.02 -0.02 0.05 0.01 0.06 -0.02 0.02 0.03 -0.02 9 1 0.03 0.05 -0.11 -0.16 0.08 -0.03 0.09 0.01 0.00 10 1 -0.19 -0.14 0.02 0.40 0.03 -0.01 0.07 0.04 -0.02 11 6 0.01 -0.01 0.02 -0.08 0.00 -0.05 -0.06 0.00 0.00 12 1 0.01 0.06 -0.12 -0.08 -0.12 0.21 0.05 -0.03 0.03 13 1 -0.27 -0.09 -0.01 0.38 0.13 0.00 0.07 -0.03 0.00 14 1 0.16 0.10 -0.16 -0.32 -0.17 0.27 -0.19 -0.13 0.09 15 6 -0.05 -0.08 -0.09 0.01 -0.05 -0.05 -0.01 0.11 -0.04 16 1 0.10 0.18 0.12 -0.03 -0.06 -0.01 -0.01 0.38 0.34 17 1 0.10 -0.21 -0.05 -0.04 -0.19 -0.09 0.04 -0.32 -0.05 18 1 0.06 -0.39 -0.15 -0.01 -0.01 0.03 0.02 -0.01 0.20 19 8 0.08 -0.04 0.08 -0.01 -0.01 0.01 0.00 0.00 0.00 20 8 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 21 8 -0.02 0.00 0.02 -0.03 -0.03 -0.07 0.01 -0.01 0.03 22 8 0.00 -0.03 0.00 0.01 -0.01 0.03 -0.01 0.03 -0.02 23 1 0.00 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.01 0.01 25 26 27 A A A Frequencies -- 966.0561 981.1138 1032.4852 Red. masses -- 2.1444 2.2165 1.3525 Frc consts -- 1.1791 1.2570 0.8495 IR Inten -- 17.3839 9.4256 0.6520 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 0.07 -0.18 0.17 0.07 -0.31 0.23 0.00 -0.03 2 6 -0.01 -0.04 0.02 -0.03 -0.05 -0.08 -0.11 0.00 -0.02 3 1 -0.01 0.07 0.16 0.10 0.09 -0.09 0.22 0.10 -0.35 4 1 -0.05 0.08 0.16 -0.04 0.03 0.26 -0.03 -0.07 0.52 5 6 0.01 0.01 -0.03 -0.05 -0.11 0.05 0.00 0.00 0.00 6 6 -0.09 0.13 0.07 0.17 0.10 0.00 0.02 0.01 -0.02 7 1 -0.10 0.01 0.04 0.19 0.03 -0.02 -0.10 0.04 -0.03 8 6 -0.05 -0.04 0.05 0.04 0.07 -0.01 0.06 0.00 -0.03 9 1 -0.38 0.01 0.01 -0.25 0.12 -0.07 0.16 -0.02 0.02 10 1 0.01 -0.09 0.05 0.11 0.03 -0.02 -0.02 0.06 -0.02 11 6 0.12 -0.02 -0.03 -0.06 -0.06 0.00 -0.04 -0.01 0.04 12 1 -0.25 -0.01 0.04 -0.29 -0.09 0.11 0.03 0.01 -0.04 13 1 0.04 0.20 -0.01 -0.01 0.10 0.02 -0.14 -0.10 0.02 14 1 0.38 0.32 -0.08 0.02 0.09 0.05 -0.05 -0.05 -0.04 15 6 0.05 0.02 -0.05 -0.06 0.03 0.10 0.09 0.00 0.00 16 1 -0.10 0.03 0.13 0.11 0.03 -0.10 -0.15 -0.26 -0.09 17 1 -0.10 -0.34 -0.13 0.12 0.47 0.20 -0.18 -0.13 -0.11 18 1 -0.02 0.18 0.25 0.04 -0.21 -0.24 -0.06 0.41 0.21 19 8 0.01 0.00 0.01 0.00 0.01 0.00 0.01 -0.01 0.02 20 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 21 8 -0.04 0.01 -0.12 -0.04 0.02 -0.07 0.00 -0.01 0.01 22 8 0.03 -0.09 0.07 0.02 -0.06 0.04 0.00 0.01 -0.01 23 1 0.02 -0.01 -0.01 0.02 0.02 0.03 0.00 0.00 0.01 28 29 30 A A A Frequencies -- 1047.7558 1081.8317 1117.7131 Red. masses -- 3.7096 2.8645 1.9598 Frc consts -- 2.3994 1.9752 1.4425 IR Inten -- 0.3205 5.5220 8.4295 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 0.01 -0.04 -0.09 -0.02 0.09 -0.04 0.06 -0.23 2 6 -0.03 -0.01 0.00 0.04 0.03 0.00 0.04 -0.06 0.01 3 1 0.06 0.04 -0.06 -0.06 -0.05 0.03 -0.08 0.03 0.28 4 1 -0.01 -0.01 0.19 0.03 0.01 -0.22 -0.06 0.14 -0.03 5 6 -0.01 -0.02 -0.02 0.01 0.01 0.03 -0.08 0.04 -0.04 6 6 0.07 0.02 0.03 -0.09 0.13 0.08 -0.08 0.16 -0.04 7 1 0.33 -0.03 0.04 -0.40 0.26 0.08 0.15 0.28 0.01 8 6 -0.16 0.04 0.04 0.20 0.09 -0.04 0.05 -0.11 0.07 9 1 -0.59 0.13 -0.08 0.15 0.10 -0.05 0.24 -0.11 0.04 10 1 -0.17 -0.06 0.03 0.26 0.06 -0.04 0.31 -0.12 0.08 11 6 0.11 0.02 -0.06 -0.09 -0.13 0.09 -0.04 0.06 -0.04 12 1 -0.11 0.00 0.04 -0.36 -0.07 0.01 0.24 -0.02 0.07 13 1 0.18 0.21 -0.03 -0.40 -0.06 0.07 0.25 -0.05 -0.03 14 1 0.21 0.20 0.00 0.14 0.12 -0.07 -0.27 -0.19 0.13 15 6 0.03 0.00 0.04 -0.03 0.00 -0.05 0.03 -0.04 0.06 16 1 -0.03 -0.13 -0.09 0.02 0.15 0.11 -0.03 -0.26 -0.20 17 1 -0.05 0.11 0.01 0.05 -0.15 -0.03 -0.09 0.23 0.04 18 1 0.00 0.10 0.02 0.01 -0.13 0.01 -0.03 0.15 -0.09 19 8 0.00 0.00 0.01 0.00 0.00 -0.01 0.03 0.00 0.00 20 8 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 21 8 0.06 -0.27 0.09 0.03 -0.16 -0.02 0.01 -0.06 -0.02 22 8 -0.06 0.18 -0.13 -0.02 0.07 -0.05 0.00 0.01 -0.01 23 1 -0.04 -0.06 0.04 -0.01 -0.06 0.02 0.00 -0.02 -0.01 31 32 33 A A A Frequencies -- 1157.7998 1191.6059 1250.6304 Red. masses -- 2.2679 2.3233 2.6909 Frc consts -- 1.7912 1.9436 2.4798 IR Inten -- 22.0999 14.5741 6.0529 Atom AN X Y Z X Y Z X Y Z 1 1 0.12 -0.03 0.07 -0.11 0.05 -0.18 0.17 0.08 -0.41 2 6 -0.05 0.02 -0.03 0.06 -0.06 0.01 -0.01 -0.11 -0.06 3 1 0.10 0.03 -0.21 -0.10 0.01 0.31 0.12 0.20 0.14 4 1 0.02 -0.08 0.15 -0.05 0.16 -0.11 -0.12 0.21 0.14 5 6 0.11 -0.03 0.08 -0.10 0.12 -0.06 0.05 0.28 0.18 6 6 0.06 0.12 0.11 0.09 -0.05 0.16 0.03 -0.01 -0.05 7 1 -0.16 0.23 0.12 0.16 -0.06 0.16 -0.36 -0.38 -0.17 8 6 -0.06 -0.14 -0.04 -0.02 0.01 -0.16 0.01 0.01 0.04 9 1 0.04 -0.25 0.20 -0.08 -0.13 0.17 -0.04 0.06 -0.06 10 1 -0.18 0.17 0.00 -0.20 0.36 -0.12 -0.05 -0.07 0.02 11 6 0.01 0.11 0.02 0.02 0.01 0.10 0.00 -0.01 -0.02 12 1 0.42 0.12 -0.11 0.10 0.13 -0.20 -0.04 -0.03 0.05 13 1 0.03 -0.18 -0.01 -0.34 -0.19 0.05 0.05 0.04 -0.01 14 1 -0.16 -0.18 -0.05 0.10 -0.02 -0.20 -0.02 0.01 0.05 15 6 -0.08 0.01 -0.04 0.04 -0.04 0.04 -0.04 -0.08 -0.04 16 1 0.08 0.25 0.13 -0.05 -0.24 -0.15 0.03 -0.10 -0.13 17 1 0.15 -0.11 0.03 -0.11 0.11 -0.01 0.04 -0.18 -0.03 18 1 0.04 -0.31 -0.02 -0.01 0.10 -0.07 0.04 -0.28 -0.16 19 8 -0.02 0.02 -0.01 0.01 -0.03 -0.01 -0.04 0.03 -0.01 20 8 0.01 -0.02 -0.01 -0.01 0.02 0.01 0.03 -0.06 -0.02 21 8 -0.02 -0.06 -0.07 -0.02 -0.01 -0.05 -0.01 -0.01 0.04 22 8 0.00 0.02 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 23 1 0.01 -0.02 0.05 0.00 0.01 -0.01 -0.01 0.01 -0.01 34 35 36 A A A Frequencies -- 1267.5349 1292.0127 1307.2724 Red. masses -- 2.9823 3.1025 1.7846 Frc consts -- 2.8231 3.0514 1.7969 IR Inten -- 2.8522 4.8702 0.8395 Atom AN X Y Z X Y Z X Y Z 1 1 0.18 -0.04 0.05 0.02 -0.01 0.02 0.05 0.02 -0.05 2 6 -0.09 -0.05 0.05 -0.01 0.00 0.00 -0.01 0.00 0.00 3 1 0.09 0.16 0.08 0.02 0.01 -0.04 0.07 0.02 -0.09 4 1 -0.07 0.00 0.44 -0.01 -0.01 0.01 -0.02 0.01 -0.07 5 6 0.24 0.09 -0.22 0.01 -0.03 0.00 0.02 -0.01 0.06 6 6 -0.14 -0.05 0.05 -0.10 0.03 -0.03 -0.06 0.06 -0.06 7 1 0.08 0.05 0.09 0.68 -0.26 -0.04 0.28 -0.49 -0.17 8 6 -0.02 0.03 -0.02 -0.03 0.00 -0.07 -0.02 -0.02 -0.05 9 1 0.20 0.00 0.02 -0.02 -0.06 0.07 -0.26 -0.05 0.06 10 1 0.08 -0.01 -0.02 0.45 0.11 -0.04 0.60 0.07 -0.02 11 6 0.02 -0.03 0.01 0.01 0.00 0.07 0.00 0.02 0.08 12 1 -0.10 -0.01 -0.02 0.04 0.09 -0.14 0.12 0.11 -0.14 13 1 -0.07 0.04 0.01 -0.16 -0.09 0.04 -0.14 -0.13 0.05 14 1 0.10 0.06 -0.03 0.11 0.01 -0.15 0.06 -0.03 -0.15 15 6 -0.10 -0.04 0.08 0.01 0.00 0.01 -0.02 0.01 -0.02 16 1 0.28 0.09 -0.18 0.00 -0.03 -0.02 -0.01 0.06 0.05 17 1 0.18 0.37 0.21 0.00 0.01 0.01 0.04 -0.05 -0.01 18 1 -0.03 -0.14 -0.32 0.01 0.00 0.00 0.02 -0.08 0.03 19 8 0.01 -0.04 0.00 -0.07 0.21 0.13 0.04 -0.10 -0.07 20 8 -0.02 0.03 0.02 0.07 -0.19 -0.12 -0.03 0.10 0.06 21 8 0.01 0.01 -0.01 0.01 0.01 0.02 0.01 0.00 0.04 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 23 1 0.00 -0.03 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1338.5029 1373.2402 1397.0298 Red. masses -- 1.2468 1.3171 1.4574 Frc consts -- 1.3161 1.4634 1.6759 IR Inten -- 3.5178 0.8486 1.3527 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.02 -0.07 0.10 0.08 -0.17 -0.08 -0.06 0.11 2 6 0.00 0.00 -0.01 -0.02 -0.02 0.02 0.02 0.00 -0.02 3 1 0.03 0.00 -0.06 0.14 0.04 -0.14 -0.06 0.00 0.10 4 1 0.00 0.00 -0.04 -0.05 0.02 -0.16 0.00 0.04 0.08 5 6 -0.01 0.00 0.08 0.01 0.04 0.08 -0.02 -0.01 -0.03 6 6 -0.03 0.05 0.03 -0.01 -0.11 -0.03 0.11 0.01 0.00 7 1 0.48 -0.16 0.03 0.24 0.77 0.21 -0.48 -0.04 -0.06 8 6 -0.05 0.02 -0.02 -0.06 0.03 0.00 -0.15 0.01 0.01 9 1 0.74 -0.04 -0.01 -0.01 0.02 0.01 0.43 -0.01 -0.02 10 1 -0.28 0.05 -0.02 0.34 -0.08 0.00 0.59 -0.04 0.02 11 6 0.01 -0.05 -0.03 0.02 -0.01 0.02 0.01 -0.04 0.02 12 1 -0.12 -0.06 0.02 -0.03 0.03 -0.05 0.08 0.04 -0.15 13 1 0.07 0.16 -0.01 -0.05 0.02 0.01 0.03 0.15 0.04 14 1 0.10 0.11 0.03 0.04 0.01 -0.03 0.16 0.14 -0.05 15 6 -0.01 -0.01 -0.02 0.00 0.00 -0.02 0.01 -0.01 0.01 16 1 0.01 0.04 0.04 -0.04 -0.03 -0.01 0.04 0.03 0.02 17 1 0.03 -0.05 -0.01 0.03 -0.08 -0.01 -0.03 0.04 0.00 18 1 -0.02 0.03 0.04 0.02 -0.07 0.04 -0.03 0.10 -0.02 19 8 0.01 -0.02 -0.02 0.00 -0.01 -0.02 -0.01 0.01 0.01 20 8 -0.01 0.02 0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 21 8 0.00 -0.01 -0.01 0.00 0.00 -0.03 -0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 23 1 0.00 -0.02 0.02 -0.02 0.10 -0.07 0.02 -0.13 0.09 40 41 42 A A A Frequencies -- 1416.1076 1422.4664 1432.4044 Red. masses -- 1.3485 1.2562 1.2424 Frc consts -- 1.5933 1.4976 1.5020 IR Inten -- 20.8222 3.3566 11.6382 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 0.23 -0.35 0.01 -0.03 0.05 0.05 0.17 -0.28 2 6 -0.02 0.00 0.12 0.00 0.00 -0.02 -0.02 -0.02 0.08 3 1 0.18 -0.14 -0.37 -0.04 0.01 0.06 0.21 -0.04 -0.29 4 1 -0.04 -0.06 -0.37 0.01 -0.01 0.06 -0.07 0.03 -0.33 5 6 0.01 -0.02 -0.06 0.00 0.01 0.01 0.00 0.01 -0.01 6 6 0.01 0.02 0.02 -0.02 -0.02 0.00 0.01 0.00 0.00 7 1 -0.16 -0.15 -0.04 0.06 0.05 0.03 -0.09 -0.07 -0.02 8 6 -0.01 0.00 0.00 0.04 0.00 0.00 0.01 -0.01 0.00 9 1 0.09 0.00 -0.01 -0.12 0.02 -0.01 -0.06 0.02 -0.04 10 1 -0.03 0.01 0.00 -0.10 0.02 -0.01 -0.04 0.04 0.01 11 6 -0.01 -0.01 0.00 -0.13 -0.05 0.03 -0.02 0.00 0.00 12 1 0.07 -0.01 -0.02 0.53 0.01 -0.21 0.07 0.00 -0.01 13 1 0.06 0.05 0.01 0.49 0.19 0.08 0.06 0.00 0.01 14 1 0.04 0.07 0.00 0.31 0.40 -0.20 0.03 0.04 -0.02 15 6 0.00 0.08 0.06 0.00 0.00 0.00 0.00 -0.10 -0.04 16 1 -0.05 -0.22 -0.30 -0.02 -0.02 0.00 0.16 0.30 0.32 17 1 -0.06 -0.35 -0.01 0.00 0.00 0.00 0.04 0.43 0.03 18 1 0.11 -0.24 -0.21 0.01 -0.03 0.01 -0.16 0.37 0.14 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 0.01 0.00 0.00 -0.01 0.00 0.00 22 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 23 1 0.01 -0.06 0.05 -0.02 0.13 -0.10 0.02 -0.09 0.07 43 44 45 A A A Frequencies -- 1436.8450 1487.1605 1488.6712 Red. masses -- 1.1248 1.0717 1.0519 Frc consts -- 1.3681 1.3965 1.3735 IR Inten -- 72.2349 1.9440 1.0072 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.03 -0.04 0.10 -0.02 0.03 0.29 -0.13 0.24 2 6 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.03 -0.02 0.00 3 1 -0.01 -0.05 -0.05 -0.01 0.05 0.06 0.26 0.39 0.13 4 1 0.01 -0.02 -0.01 0.02 -0.06 -0.03 -0.10 0.11 -0.30 5 6 0.00 -0.01 -0.02 0.01 0.00 0.01 0.00 -0.02 -0.02 6 6 0.02 0.02 0.01 -0.01 -0.01 0.00 0.00 0.01 0.01 7 1 -0.10 -0.10 -0.03 0.02 0.05 0.02 -0.03 -0.04 -0.01 8 6 -0.02 0.00 0.00 -0.01 -0.06 0.04 0.00 0.02 -0.01 9 1 0.09 -0.01 -0.01 0.04 0.23 -0.58 0.03 -0.07 0.16 10 1 0.04 0.01 0.00 0.05 0.61 0.11 -0.04 -0.17 -0.03 11 6 0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 12 1 -0.05 0.00 0.01 -0.04 -0.04 0.12 0.04 0.00 -0.03 13 1 -0.06 0.01 -0.01 0.05 -0.15 -0.01 -0.06 0.07 0.00 14 1 -0.03 -0.03 0.04 0.05 0.02 -0.09 -0.02 0.02 0.09 15 6 0.00 -0.01 0.00 0.02 0.00 0.01 0.04 0.01 0.00 16 1 0.05 0.04 0.01 -0.03 0.05 0.13 -0.27 -0.03 0.29 17 1 0.00 0.03 0.01 -0.25 -0.01 -0.09 -0.36 0.18 -0.12 18 1 -0.02 0.06 -0.02 0.03 -0.03 -0.23 0.10 -0.20 -0.16 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 0.04 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.04 -0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.14 0.78 -0.55 0.00 0.00 0.00 -0.01 0.04 -0.02 46 47 48 A A A Frequencies -- 1491.6136 1502.7251 1509.5255 Red. masses -- 1.0502 1.0425 1.0533 Frc consts -- 1.3767 1.3871 1.4142 IR Inten -- 1.9824 6.7290 10.0422 Atom AN X Y Z X Y Z X Y Z 1 1 -0.38 -0.12 0.18 -0.03 0.03 -0.05 0.16 -0.11 0.20 2 6 0.02 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 3 1 0.33 0.19 -0.17 -0.06 -0.07 -0.01 0.16 0.27 0.11 4 1 -0.25 0.54 0.00 0.03 -0.04 0.06 -0.07 0.10 -0.19 5 6 0.00 -0.02 -0.02 0.00 0.01 0.00 -0.03 -0.03 0.02 6 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 7 1 -0.01 -0.01 0.00 0.04 0.01 0.00 0.03 0.01 0.00 8 6 0.00 -0.02 0.01 0.01 -0.03 -0.01 0.00 0.00 -0.01 9 1 0.02 0.06 -0.16 -0.07 0.02 -0.10 -0.06 -0.01 0.02 10 1 -0.02 0.16 0.03 0.03 0.14 0.01 -0.01 -0.01 -0.01 11 6 0.00 0.00 0.00 0.01 -0.03 -0.03 0.00 0.00 -0.01 12 1 0.01 -0.02 0.05 0.39 -0.04 -0.05 0.11 -0.06 0.10 13 1 0.01 -0.04 -0.01 -0.48 0.33 -0.01 -0.08 -0.06 -0.02 14 1 0.02 0.02 0.00 -0.07 0.23 0.62 0.03 0.10 0.09 15 6 -0.01 0.02 -0.02 0.00 0.00 -0.01 -0.02 -0.01 0.03 16 1 -0.10 -0.13 -0.10 -0.04 -0.02 0.02 0.47 0.19 -0.27 17 1 0.26 0.05 0.09 0.02 0.04 0.01 0.08 -0.37 0.02 18 1 0.02 -0.10 0.30 0.01 -0.04 0.04 -0.14 0.38 -0.22 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.03 -0.02 0.00 -0.02 0.01 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1515.0960 1515.7977 3055.2558 Red. masses -- 1.0529 1.0548 1.0382 Frc consts -- 1.4240 1.4279 5.7097 IR Inten -- 8.9980 6.5355 26.5627 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 0.02 -0.03 0.47 -0.02 0.05 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 3 1 -0.05 -0.03 0.03 -0.03 0.17 0.23 0.00 0.00 0.00 4 1 0.04 -0.08 0.00 0.08 -0.28 -0.25 -0.01 0.00 0.00 5 6 0.00 0.01 -0.01 -0.03 0.01 -0.02 0.00 0.00 0.00 6 6 0.01 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 7 1 -0.01 -0.02 0.00 -0.06 -0.04 -0.01 0.00 -0.01 0.03 8 6 -0.03 0.02 -0.02 0.00 -0.01 0.01 0.00 0.00 0.01 9 1 0.06 -0.04 0.09 0.03 0.05 -0.13 0.00 0.00 0.00 10 1 0.08 -0.09 -0.03 0.01 0.13 0.03 0.00 0.01 -0.08 11 6 -0.02 0.03 -0.03 0.00 0.00 0.01 0.04 0.01 -0.03 12 1 0.19 -0.27 0.58 -0.05 0.04 -0.08 -0.03 -0.40 -0.19 13 1 -0.09 -0.53 -0.08 0.02 0.07 0.01 -0.03 -0.06 0.71 14 1 0.21 0.34 0.03 -0.03 -0.06 -0.02 -0.41 0.30 -0.17 15 6 0.00 0.00 -0.01 -0.02 0.01 -0.02 0.00 0.00 0.00 16 1 -0.10 -0.06 0.02 -0.08 -0.17 -0.19 0.00 0.00 0.00 17 1 0.06 0.08 0.02 0.42 0.07 0.15 0.00 0.00 0.00 18 1 0.02 -0.08 0.12 -0.01 -0.06 0.45 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3058.7692 3063.7287 3068.4985 Red. masses -- 1.0743 1.0376 1.0707 Frc consts -- 5.9220 5.7384 5.9399 IR Inten -- 3.7756 9.6305 12.8109 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.04 0.02 0.00 0.07 0.03 0.00 -0.10 -0.05 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 3 1 0.05 -0.05 0.04 0.08 -0.07 0.06 -0.12 0.11 -0.08 4 1 -0.06 -0.03 0.00 -0.11 -0.05 0.01 0.15 0.07 -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 -0.06 0.00 0.00 -0.01 0.00 0.01 -0.05 7 1 -0.06 -0.17 0.69 -0.01 -0.02 0.08 -0.05 -0.16 0.65 8 6 0.00 -0.02 0.04 0.00 0.00 0.01 0.00 0.03 -0.03 9 1 0.01 0.21 0.11 0.00 0.00 0.00 -0.03 -0.32 -0.16 10 1 0.02 0.07 -0.61 0.00 0.01 -0.11 -0.01 -0.07 0.57 11 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 12 1 0.00 0.04 0.02 0.00 0.01 0.01 0.00 -0.01 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.03 14 1 0.07 -0.05 0.03 0.01 -0.01 0.01 -0.07 0.05 -0.03 15 6 0.00 0.01 0.01 0.00 -0.04 -0.03 0.00 0.00 0.00 16 1 0.04 -0.05 0.04 -0.25 0.30 -0.22 -0.03 0.03 -0.02 17 1 0.04 0.01 -0.11 -0.23 -0.06 0.62 -0.01 0.00 0.02 18 1 -0.08 -0.03 0.00 0.52 0.17 0.01 0.03 0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3072.0073 3115.8115 3126.6989 Red. masses -- 1.0397 1.0968 1.1024 Frc consts -- 5.7809 6.2738 6.3497 IR Inten -- 20.4038 9.1931 32.1109 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.37 -0.18 0.00 0.01 0.00 0.00 0.01 0.00 2 6 -0.02 -0.02 0.04 0.01 0.00 0.00 0.01 0.00 0.00 3 1 -0.37 0.33 -0.25 -0.02 0.02 -0.01 -0.03 0.03 -0.02 4 1 0.57 0.26 -0.04 -0.04 -0.02 0.00 -0.05 -0.02 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 7 1 0.00 0.02 -0.08 -0.01 -0.02 0.08 0.00 -0.02 0.06 8 6 0.00 -0.01 0.01 0.00 -0.05 -0.05 0.00 -0.02 -0.04 9 1 0.01 0.13 0.06 0.05 0.70 0.32 0.02 0.31 0.14 10 1 0.01 0.03 -0.24 -0.01 -0.05 0.31 -0.01 -0.04 0.29 11 6 0.00 0.00 0.00 0.02 0.01 0.04 -0.04 0.03 -0.06 12 1 0.00 0.01 0.00 -0.02 -0.28 -0.12 -0.01 0.01 -0.01 13 1 0.00 0.00 0.02 0.02 0.03 -0.34 -0.04 -0.04 0.55 14 1 0.03 -0.02 0.01 -0.21 0.15 -0.07 0.53 -0.38 0.20 15 6 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 16 1 -0.03 0.04 -0.03 0.04 -0.05 0.04 0.03 -0.04 0.03 17 1 -0.04 -0.01 0.12 -0.02 0.00 0.05 -0.01 0.00 0.01 18 1 0.08 0.03 0.00 0.06 0.02 0.00 0.05 0.02 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 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 -- 3139.7553 3143.7137 3149.8593 Red. masses -- 1.1027 1.1021 1.1018 Frc consts -- 6.4049 6.4173 6.4407 IR Inten -- 12.1528 14.9494 18.0940 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.01 0.00 -0.02 0.02 0.00 0.00 0.01 0.00 2 6 0.02 0.00 0.01 -0.08 0.01 -0.02 -0.01 0.00 0.00 3 1 -0.10 0.10 -0.07 0.46 -0.42 0.32 0.06 -0.06 0.04 4 1 -0.12 -0.06 0.01 0.58 0.27 -0.06 0.07 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.02 8 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.02 9 1 0.00 -0.01 0.00 0.00 0.04 0.02 0.02 0.22 0.10 10 1 0.00 0.00 -0.02 0.00 -0.01 0.05 0.00 -0.02 0.11 11 6 0.00 0.00 0.00 0.00 0.01 0.00 0.02 -0.08 -0.04 12 1 0.00 0.02 0.01 -0.01 -0.09 -0.04 0.07 0.75 0.34 13 1 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 -0.04 0.23 14 1 -0.02 0.02 -0.01 0.05 -0.04 0.02 -0.29 0.20 -0.12 15 6 -0.07 -0.03 0.05 -0.01 -0.01 0.02 -0.01 0.01 -0.01 16 1 -0.07 0.06 -0.04 -0.08 0.10 -0.07 0.07 -0.09 0.06 17 1 0.21 0.06 -0.61 0.06 0.01 -0.17 -0.02 0.00 0.04 18 1 0.68 0.23 0.03 0.09 0.03 0.01 0.06 0.02 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3159.3996 3175.3718 3738.8899 Red. masses -- 1.1008 1.1012 1.0679 Frc consts -- 6.4742 6.5420 8.7960 IR Inten -- 12.4768 3.1011 83.9192 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.03 -0.02 0.00 0.80 0.41 0.00 0.00 0.00 2 6 0.01 0.00 0.00 -0.01 -0.09 -0.02 0.00 0.00 0.00 3 1 -0.06 0.06 -0.04 -0.20 0.17 -0.14 0.00 0.00 0.00 4 1 -0.08 -0.04 0.01 0.28 0.11 -0.03 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 0.14 0.07 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.05 0.00 0.00 -0.01 0.00 0.00 0.00 11 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 0.10 0.05 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.06 -0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.47 0.58 -0.41 -0.02 0.02 -0.02 0.00 0.00 0.00 17 1 0.10 0.02 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.35 -0.13 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.97 0.04 0.22 ------------------- - 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 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 149.08138 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1075.554981606.519632208.16051 X 0.99977 0.01092 -0.01822 Y -0.01093 0.99994 -0.00004 Z 0.01821 0.00024 0.99983 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08053 0.05391 0.03922 Rotational constants (GHZ): 1.67796 1.12339 0.81731 Zero-point vibrational energy 509180.9 (Joules/Mol) 121.69716 (Kcal/Mol) Warning -- explicit consideration of 19 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 45.11 118.74 142.39 222.41 278.20 (Kelvin) 301.23 321.87 356.61 380.23 411.98 431.00 473.42 494.94 564.89 638.21 688.65 752.13 795.90 862.16 1107.91 1129.57 1194.34 1359.32 1373.58 1389.94 1411.60 1485.51 1507.49 1556.51 1608.14 1665.81 1714.45 1799.38 1823.70 1858.92 1880.87 1925.80 1975.78 2010.01 2037.46 2046.61 2060.91 2067.30 2139.69 2141.86 2146.10 2162.08 2171.87 2179.88 2180.89 4395.83 4400.88 4408.02 4414.88 4419.93 4482.95 4498.62 4517.40 4523.10 4531.94 4545.67 4568.65 5379.42 Zero-point correction= 0.193937 (Hartree/Particle) Thermal correction to Energy= 0.206073 Thermal correction to Enthalpy= 0.207017 Thermal correction to Gibbs Free Energy= 0.155472 Sum of electronic and zero-point Energies= -536.988102 Sum of electronic and thermal Energies= -536.975966 Sum of electronic and thermal Enthalpies= -536.975021 Sum of electronic and thermal Free Energies= -537.026567 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 129.313 44.081 108.487 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.908 Rotational 0.889 2.981 29.724 Vibrational 127.535 38.119 36.477 Vibration 1 0.594 1.983 5.742 Vibration 2 0.600 1.961 3.830 Vibration 3 0.604 1.950 3.475 Vibration 4 0.620 1.898 2.615 Vibration 5 0.635 1.849 2.195 Vibration 6 0.642 1.826 2.049 Vibration 7 0.649 1.805 1.929 Vibration 8 0.661 1.766 1.746 Vibration 9 0.671 1.738 1.633 Vibration 10 0.684 1.699 1.495 Vibration 11 0.692 1.675 1.419 Vibration 12 0.712 1.617 1.265 Vibration 13 0.723 1.587 1.194 Vibration 14 0.760 1.486 0.990 Vibration 15 0.803 1.375 0.815 Vibration 16 0.835 1.297 0.714 Vibration 17 0.878 1.200 0.604 Vibration 18 0.909 1.133 0.538 Vibration 19 0.957 1.033 0.451 Q Log10(Q) Ln(Q) Total Bot 0.307689D-71 -71.511889 -164.662209 Total V=0 0.492767D+18 17.692641 40.738812 Vib (Bot) 0.307518D-85 -85.512130 -196.898956 Vib (Bot) 1 0.660333D+01 0.819763 1.887574 Vib (Bot) 2 0.249450D+01 0.396983 0.914088 Vib (Bot) 3 0.207414D+01 0.316838 0.729547 Vib (Bot) 4 0.130995D+01 0.117255 0.269991 Vib (Bot) 5 0.103379D+01 0.014434 0.033235 Vib (Bot) 6 0.948889D+00 -0.022785 -0.052464 Vib (Bot) 7 0.882810D+00 -0.054133 -0.124645 Vib (Bot) 8 0.788224D+00 -0.103351 -0.237974 Vib (Bot) 9 0.733408D+00 -0.134654 -0.310053 Vib (Bot) 10 0.669178D+00 -0.174458 -0.401704 Vib (Bot) 11 0.635011D+00 -0.197218 -0.454112 Vib (Bot) 12 0.568176D+00 -0.245517 -0.565324 Vib (Bot) 13 0.538410D+00 -0.268887 -0.619135 Vib (Bot) 14 0.456408D+00 -0.340647 -0.784368 Vib (Bot) 15 0.388605D+00 -0.410491 -0.945192 Vib (Bot) 16 0.349829D+00 -0.456144 -1.050311 Vib (Bot) 17 0.307992D+00 -0.511460 -1.177681 Vib (Bot) 18 0.282823D+00 -0.548485 -1.262933 Vib (Bot) 19 0.249384D+00 -0.603132 -1.388762 Vib (V=0) 0.492493D+04 3.692400 8.502065 Vib (V=0) 1 0.712223D+01 0.852616 1.963222 Vib (V=0) 2 0.304412D+01 0.483461 1.113210 Vib (V=0) 3 0.263356D+01 0.420543 0.968335 Vib (V=0) 4 0.190213D+01 0.279241 0.642976 Vib (V=0) 5 0.164836D+01 0.217052 0.499780 Vib (V=0) 6 0.157256D+01 0.196608 0.452706 Vib (V=0) 7 0.151457D+01 0.180290 0.415132 Vib (V=0) 8 0.143343D+01 0.156377 0.360072 Vib (V=0) 9 0.138763D+01 0.142274 0.327598 Vib (V=0) 10 0.133534D+01 0.125593 0.289189 Vib (V=0) 11 0.130823D+01 0.116685 0.268677 Vib (V=0) 12 0.125685D+01 0.099284 0.228610 Vib (V=0) 13 0.123477D+01 0.091586 0.210884 Vib (V=0) 14 0.117698D+01 0.070771 0.162956 Vib (V=0) 15 0.113326D+01 0.054328 0.125095 Vib (V=0) 16 0.111023D+01 0.045413 0.104567 Vib (V=0) 17 0.108725D+01 0.036328 0.083649 Vib (V=0) 18 0.107445D+01 0.031185 0.071806 Vib (V=0) 19 0.105874D+01 0.024790 0.057081 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.715468D+08 7.854590 18.085863 Rotational 0.699232D+06 5.844621 13.457737 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000001535 0.000000086 0.000001175 2 6 0.000001300 0.000004912 -0.000010476 3 1 0.000004868 -0.000000521 0.000000355 4 1 -0.000001052 -0.000001809 0.000002068 5 6 0.000016161 -0.000032333 0.000036491 6 6 0.000019454 -0.000022660 -0.000014124 7 1 -0.000005051 0.000000645 -0.000001529 8 6 -0.000000668 0.000011292 -0.000003420 9 1 -0.000004771 -0.000005710 -0.000002360 10 1 0.000000594 -0.000002331 0.000003167 11 6 -0.000004134 -0.000003402 -0.000003130 12 1 -0.000001586 0.000002954 0.000001161 13 1 0.000000725 0.000000293 -0.000002302 14 1 0.000001549 0.000001453 0.000000667 15 6 -0.000007375 0.000019370 0.000001782 16 1 0.000006600 0.000000544 0.000005056 17 1 0.000000671 -0.000002297 -0.000001560 18 1 -0.000001059 -0.000002049 0.000000628 19 8 -0.000014794 0.000024525 -0.000023824 20 8 0.000009216 -0.000011157 0.000000521 21 8 -0.000020361 0.000028681 0.000001876 22 8 0.000006683 -0.000015727 0.000009881 23 1 -0.000005435 0.000005239 -0.000002104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036491 RMS 0.000010777 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022323 RMS 0.000005791 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 --- 0.00070 0.00158 0.00233 0.00297 0.00406 Eigenvalues --- 0.00618 0.01017 0.02907 0.03661 0.03846 Eigenvalues --- 0.03924 0.04225 0.04406 0.04485 0.04549 Eigenvalues --- 0.04600 0.04608 0.04644 0.05990 0.06707 Eigenvalues --- 0.07194 0.07483 0.07651 0.10750 0.12311 Eigenvalues --- 0.12315 0.12652 0.13938 0.14031 0.14298 Eigenvalues --- 0.14646 0.14902 0.15941 0.17270 0.17999 Eigenvalues --- 0.19962 0.20550 0.20828 0.21562 0.25279 Eigenvalues --- 0.27719 0.28927 0.29197 0.30163 0.31461 Eigenvalues --- 0.33097 0.33570 0.33720 0.33866 0.34223 Eigenvalues --- 0.34298 0.34375 0.34453 0.34594 0.34726 Eigenvalues --- 0.34957 0.35032 0.35542 0.35918 0.40888 Eigenvalues --- 0.48365 0.50353 0.53307 Angle between quadratic step and forces= 72.35 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00020433 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05186 0.00000 0.00000 -0.00001 -0.00001 2.05185 R2 2.05797 0.00000 0.00000 0.00002 0.00002 2.05799 R3 2.05847 0.00000 0.00000 0.00001 0.00001 2.05848 R4 2.86202 -0.00001 0.00000 -0.00007 -0.00007 2.86195 R5 2.92116 -0.00001 0.00000 -0.00004 -0.00004 2.92113 R6 2.87330 -0.00002 0.00000 -0.00008 -0.00008 2.87322 R7 2.81343 0.00002 0.00000 0.00017 0.00017 2.81360 R8 2.06540 0.00000 0.00000 -0.00001 -0.00001 2.06539 R9 2.88707 -0.00001 0.00000 -0.00006 -0.00006 2.88701 R10 2.68294 0.00002 0.00000 0.00011 0.00011 2.68305 R11 2.05815 0.00001 0.00000 0.00003 0.00003 2.05817 R12 2.06368 0.00000 0.00000 0.00001 0.00001 2.06370 R13 2.87784 0.00000 0.00000 -0.00001 -0.00001 2.87782 R14 2.05593 0.00000 0.00000 0.00001 0.00001 2.05595 R15 2.06165 0.00000 0.00000 0.00000 0.00000 2.06165 R16 2.05870 0.00000 0.00000 0.00000 0.00000 2.05870 R17 2.05454 0.00000 0.00000 0.00002 0.00002 2.05456 R18 2.05998 0.00000 0.00000 0.00000 0.00000 2.05998 R19 2.05767 0.00000 0.00000 0.00000 0.00000 2.05768 R20 2.44657 -0.00001 0.00000 -0.00003 -0.00003 2.44654 R21 2.68221 -0.00001 0.00000 -0.00006 -0.00006 2.68215 R22 1.82780 0.00000 0.00000 0.00000 0.00000 1.82780 A1 1.89599 0.00000 0.00000 -0.00001 -0.00001 1.89598 A2 1.90786 0.00000 0.00000 0.00000 0.00000 1.90786 A3 1.93924 0.00000 0.00000 0.00002 0.00002 1.93926 A4 1.89099 0.00000 0.00000 0.00000 0.00000 1.89099 A5 1.90668 0.00000 0.00000 -0.00005 -0.00005 1.90663 A6 1.92225 0.00000 0.00000 0.00004 0.00004 1.92229 A7 1.97923 0.00000 0.00000 0.00004 0.00004 1.97927 A8 1.96297 0.00000 0.00000 0.00004 0.00004 1.96301 A9 1.90306 0.00001 0.00000 0.00008 0.00008 1.90314 A10 1.95310 0.00000 0.00000 0.00005 0.00005 1.95315 A11 1.88712 -0.00001 0.00000 -0.00023 -0.00023 1.88688 A12 1.76381 0.00000 0.00000 0.00002 0.00002 1.76383 A13 1.88716 0.00000 0.00000 -0.00003 -0.00003 1.88713 A14 1.97615 0.00000 0.00000 0.00008 0.00008 1.97622 A15 1.95915 -0.00002 0.00000 -0.00018 -0.00018 1.95897 A16 1.91237 0.00000 0.00000 0.00004 0.00004 1.91240 A17 1.88607 0.00000 0.00000 -0.00003 -0.00003 1.88603 A18 1.84087 0.00001 0.00000 0.00013 0.00013 1.84100 A19 1.90701 0.00000 0.00000 -0.00004 -0.00004 1.90697 A20 1.89880 0.00000 0.00000 0.00002 0.00002 1.89883 A21 1.95703 0.00000 0.00000 -0.00002 -0.00002 1.95701 A22 1.86800 0.00000 0.00000 -0.00002 -0.00002 1.86797 A23 1.91173 0.00000 0.00000 0.00004 0.00004 1.91177 A24 1.91907 0.00000 0.00000 0.00002 0.00002 1.91908 A25 1.93625 0.00000 0.00000 -0.00004 -0.00004 1.93621 A26 1.93499 0.00000 0.00000 0.00001 0.00001 1.93500 A27 1.93026 0.00000 0.00000 0.00003 0.00003 1.93030 A28 1.88529 0.00000 0.00000 0.00001 0.00001 1.88530 A29 1.89162 0.00000 0.00000 -0.00001 -0.00001 1.89161 A30 1.88369 0.00000 0.00000 0.00001 0.00001 1.88370 A31 1.92838 -0.00001 0.00000 -0.00006 -0.00006 1.92832 A32 1.94453 0.00000 0.00000 0.00003 0.00003 1.94456 A33 1.91109 0.00000 0.00000 0.00004 0.00004 1.91112 A34 1.89843 0.00000 0.00000 -0.00002 -0.00002 1.89841 A35 1.88681 0.00000 0.00000 0.00001 0.00001 1.88682 A36 1.89335 0.00000 0.00000 0.00001 0.00001 1.89335 A37 2.01212 -0.00002 0.00000 -0.00006 -0.00006 2.01206 A38 1.92803 0.00000 0.00000 0.00000 0.00000 1.92803 A39 1.77269 0.00001 0.00000 0.00005 0.00005 1.77274 D1 0.94780 0.00000 0.00000 0.00023 0.00023 0.94803 D2 -3.09727 0.00000 0.00000 0.00037 0.00037 -3.09690 D3 -1.15574 0.00000 0.00000 0.00045 0.00045 -1.15529 D4 -1.14374 0.00000 0.00000 0.00026 0.00026 -1.14348 D5 1.09437 0.00000 0.00000 0.00040 0.00040 1.09477 D6 3.03591 0.00000 0.00000 0.00048 0.00048 3.03639 D7 3.06446 0.00000 0.00000 0.00027 0.00027 3.06473 D8 -0.98061 0.00000 0.00000 0.00041 0.00041 -0.98020 D9 0.96092 0.00001 0.00000 0.00049 0.00049 0.96141 D10 -2.91398 0.00000 0.00000 0.00016 0.00016 -2.91382 D11 1.24686 0.00000 0.00000 0.00008 0.00008 1.24694 D12 -0.83516 0.00000 0.00000 -0.00001 -0.00001 -0.83517 D13 1.12601 0.00000 0.00000 0.00003 0.00003 1.12604 D14 -0.99634 0.00000 0.00000 -0.00004 -0.00004 -0.99638 D15 -3.07836 -0.00001 0.00000 -0.00013 -0.00013 -3.07850 D16 -0.80144 0.00000 0.00000 0.00012 0.00012 -0.80132 D17 -2.92379 0.00000 0.00000 0.00004 0.00004 -2.92375 D18 1.27737 0.00000 0.00000 -0.00005 -0.00005 1.27732 D19 -0.93318 0.00000 0.00000 -0.00029 -0.00029 -0.93347 D20 -3.04561 0.00000 0.00000 -0.00024 -0.00024 -3.04585 D21 1.14312 0.00000 0.00000 -0.00029 -0.00029 1.14283 D22 1.31858 0.00000 0.00000 -0.00016 -0.00016 1.31842 D23 -0.79385 0.00000 0.00000 -0.00011 -0.00011 -0.79396 D24 -2.88830 0.00000 0.00000 -0.00017 -0.00017 -2.88847 D25 -2.96013 -0.00001 0.00000 -0.00040 -0.00040 -2.96054 D26 1.21062 0.00000 0.00000 -0.00035 -0.00035 1.21027 D27 -0.88383 -0.00001 0.00000 -0.00041 -0.00041 -0.88424 D28 0.79292 0.00000 0.00000 -0.00039 -0.00039 0.79252 D29 -1.36628 0.00000 0.00000 -0.00034 -0.00034 -1.36662 D30 2.86369 0.00000 0.00000 -0.00031 -0.00031 2.86338 D31 0.88123 0.00000 0.00000 -0.00008 -0.00008 0.88115 D32 -1.15255 0.00000 0.00000 -0.00005 -0.00005 -1.15259 D33 3.00413 0.00000 0.00000 -0.00007 -0.00007 3.00406 D34 -1.22691 0.00000 0.00000 -0.00012 -0.00012 -1.22703 D35 3.02250 0.00000 0.00000 -0.00008 -0.00008 3.02242 D36 0.89600 0.00000 0.00000 -0.00011 -0.00011 0.89589 D37 3.03002 -0.00001 0.00000 -0.00017 -0.00017 3.02985 D38 0.99624 -0.00001 0.00000 -0.00013 -0.00013 0.99611 D39 -1.13026 -0.00001 0.00000 -0.00016 -0.00016 -1.13042 D40 -1.63279 0.00000 0.00000 -0.00049 -0.00049 -1.63328 D41 0.44666 -0.00001 0.00000 -0.00065 -0.00065 0.44601 D42 2.49081 0.00000 0.00000 -0.00056 -0.00056 2.49025 D43 1.02075 0.00000 0.00000 -0.00025 -0.00025 1.02050 D44 -1.07402 0.00000 0.00000 -0.00024 -0.00024 -1.07426 D45 3.12034 0.00000 0.00000 -0.00027 -0.00027 3.12007 D46 3.14095 0.00000 0.00000 -0.00028 -0.00028 3.14066 D47 1.04618 0.00000 0.00000 -0.00027 -0.00027 1.04591 D48 -1.04264 0.00000 0.00000 -0.00031 -0.00031 -1.04295 D49 -1.09413 0.00000 0.00000 -0.00028 -0.00028 -1.09441 D50 3.09429 0.00000 0.00000 -0.00027 -0.00027 3.09402 D51 1.00546 0.00000 0.00000 -0.00030 -0.00030 1.00516 D52 1.57728 0.00000 0.00000 0.00041 0.00041 1.57769 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000689 0.001800 YES RMS Displacement 0.000204 0.001200 YES Predicted change in Energy=-2.017097D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0858 -DE/DX = 0.0 ! ! R2 R(2,3) 1.089 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5145 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5458 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5205 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4888 -DE/DX = 0.0 ! ! R8 R(6,7) 1.093 -DE/DX = 0.0 ! ! R9 R(6,8) 1.5278 -DE/DX = 0.0 ! ! R10 R(6,21) 1.4198 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0891 -DE/DX = 0.0 ! ! R12 R(8,10) 1.0921 -DE/DX = 0.0 ! ! R13 R(8,11) 1.5229 -DE/DX = 0.0 ! ! R14 R(11,12) 1.088 -DE/DX = 0.0 ! ! R15 R(11,13) 1.091 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0894 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0872 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0901 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0889 -DE/DX = 0.0 ! ! R20 R(19,20) 1.2947 -DE/DX = 0.0 ! ! R21 R(21,22) 1.4194 -DE/DX = 0.0 ! ! R22 R(22,23) 0.9672 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.632 -DE/DX = 0.0 ! ! A2 A(1,2,4) 109.3125 -DE/DX = 0.0 ! ! A3 A(1,2,5) 111.1101 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.3457 -DE/DX = 0.0 ! ! A5 A(3,2,5) 109.245 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.1368 -DE/DX = 0.0 ! ! A7 A(2,5,6) 113.4016 -DE/DX = 0.0 ! ! A8 A(2,5,15) 112.4699 -DE/DX = 0.0 ! ! A9 A(2,5,19) 109.0375 -DE/DX = 0.0 ! ! A10 A(6,5,15) 111.9042 -DE/DX = 0.0 ! ! A11 A(6,5,19) 108.1238 -DE/DX = 0.0 ! ! A12 A(15,5,19) 101.0588 -DE/DX = 0.0 ! ! A13 A(5,6,7) 108.1263 -DE/DX = 0.0 ! ! A14 A(5,6,8) 113.2248 -DE/DX = 0.0 ! ! A15 A(5,6,21) 112.2508 -DE/DX = 0.0 ! ! A16 A(7,6,8) 109.5704 -DE/DX = 0.0 ! ! A17 A(7,6,21) 108.0637 -DE/DX = 0.0 ! ! A18 A(8,6,21) 105.474 -DE/DX = 0.0 ! ! A19 A(6,8,9) 109.2638 -DE/DX = 0.0 ! ! A20 A(6,8,10) 108.7935 -DE/DX = 0.0 ! ! A21 A(6,8,11) 112.1293 -DE/DX = 0.0 ! ! A22 A(9,8,10) 107.0284 -DE/DX = 0.0 ! ! A23 A(9,8,11) 109.534 -DE/DX = 0.0 ! ! A24 A(10,8,11) 109.9545 -DE/DX = 0.0 ! ! A25 A(8,11,12) 110.9392 -DE/DX = 0.0 ! ! A26 A(8,11,13) 110.8667 -DE/DX = 0.0 ! ! A27 A(8,11,14) 110.596 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.0192 -DE/DX = 0.0 ! ! A29 A(12,11,14) 108.3818 -DE/DX = 0.0 ! ! A30 A(13,11,14) 107.9276 -DE/DX = 0.0 ! ! A31 A(5,15,16) 110.4882 -DE/DX = 0.0 ! ! A32 A(5,15,17) 111.4135 -DE/DX = 0.0 ! ! A33 A(5,15,18) 109.4971 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.7719 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.1065 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.4807 -DE/DX = 0.0 ! ! A37 A(5,19,20) 115.2858 -DE/DX = 0.0 ! ! A38 A(6,21,22) 110.4678 -DE/DX = 0.0 ! ! A39 A(21,22,23) 101.5678 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 54.3048 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -177.4605 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -66.2189 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -65.5316 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 62.703 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 173.9447 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 175.5805 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -56.1849 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 55.0568 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -166.9586 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) 71.4397 -DE/DX = 0.0 ! ! D12 D(2,5,6,21) -47.8513 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 64.5154 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -57.0862 -DE/DX = 0.0 ! ! D15 D(15,5,6,21) -176.3773 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -45.9193 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -167.5209 -DE/DX = 0.0 ! ! D18 D(19,5,6,21) 73.188 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -53.4674 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) -174.5008 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 65.4958 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 75.5493 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -45.484 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -165.4875 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -169.6032 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 69.3634 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -50.64 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) 45.4308 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -78.2818 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 164.0772 -DE/DX = 0.0 ! ! D31 D(5,6,8,9) 50.4907 -DE/DX = 0.0 ! ! D32 D(5,6,8,10) -66.036 -DE/DX = 0.0 ! ! D33 D(5,6,8,11) 172.1242 -DE/DX = 0.0 ! ! D34 D(7,6,8,9) -70.2967 -DE/DX = 0.0 ! ! D35 D(7,6,8,10) 173.1766 -DE/DX = 0.0 ! ! D36 D(7,6,8,11) 51.3368 -DE/DX = 0.0 ! ! D37 D(21,6,8,9) 173.6072 -DE/DX = 0.0 ! ! D38 D(21,6,8,10) 57.0804 -DE/DX = 0.0 ! ! D39 D(21,6,8,11) -64.7593 -DE/DX = 0.0 ! ! D40 D(5,6,21,22) -93.5521 -DE/DX = 0.0 ! ! D41 D(7,6,21,22) 25.5918 -DE/DX = 0.0 ! ! D42 D(8,6,21,22) 142.7129 -DE/DX = 0.0 ! ! D43 D(6,8,11,12) 58.4845 -DE/DX = 0.0 ! ! D44 D(6,8,11,13) -61.5368 -DE/DX = 0.0 ! ! D45 D(6,8,11,14) 178.7825 -DE/DX = 0.0 ! ! D46 D(9,8,11,12) 179.9631 -DE/DX = 0.0 ! ! D47 D(9,8,11,13) 59.9418 -DE/DX = 0.0 ! ! D48 D(9,8,11,14) -59.7389 -DE/DX = 0.0 ! ! D49 D(10,8,11,12) -62.6892 -DE/DX = 0.0 ! ! D50 D(10,8,11,13) 177.2896 -DE/DX = 0.0 ! ! D51 D(10,8,11,14) 57.6089 -DE/DX = 0.0 ! ! 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LISTEN TO CRITICISM OR YOU'LL BE DOIN' EVERYBODY ELSE'S THING BUT BUT YOUR OWN. -- ANDY CAPP Job cpu time: 4 days 20 hours 55 minutes 7.9 seconds. File lengths (MBytes): RWF= 1470 Int= 0 D2E= 0 Chk= 57 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 30 14:54:12 2017.