Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9105082/Gau-31268.inp" -scrdir="/scratch/9105082/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 31273. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 8-Mar-2018 ****************************************** %mem=36gb %nprocshared=12 Will use up to 12 processors via shared memory. %chk=c5t-oh-avtz-15-p001.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 -2.15143 -0.31543 1.74459 6 -2.07391 -0.9414 0.85092 1 -1.92858 -1.97857 1.17325 1 -3.01825 -0.88791 0.29636 6 -0.90677 -0.50341 -0.03542 6 0.42016 -0.45698 0.75941 1 0.58446 -1.45176 1.19176 1 0.27048 0.23078 1.61311 6 1.64306 -0.06948 -0.0272 6 3.00705 -0.43816 0.45614 1 3.05176 -1.49363 0.74761 1 3.31389 0.163 1.33369 1 3.75327 -0.26279 -0.3276 6 -0.80744 -1.3742 -1.29274 1 -0.56162 -2.40141 -1.0018 1 -0.02042 -1.01752 -1.96295 1 -1.76051 -1.38391 -1.83206 8 -1.17936 0.81787 -0.61388 8 -1.39603 1.7908 0.45618 1 -2.31574 2.04917 0.2659 8 1.62443 1.14933 -0.67287 1 0.6975 1.38775 -0.86394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0938 estimate D2E/DX2 ! ! R2 R(2,3) 1.0958 estimate D2E/DX2 ! ! R3 R(2,4) 1.0964 estimate D2E/DX2 ! ! R4 R(2,5) 1.5296 estimate D2E/DX2 ! ! R5 R(5,6) 1.5475 estimate D2E/DX2 ! ! R6 R(5,14) 1.5326 estimate D2E/DX2 ! ! R7 R(5,18) 1.4679 estimate D2E/DX2 ! ! R8 R(6,7) 1.097 estimate D2E/DX2 ! ! R9 R(6,8) 1.1064 estimate D2E/DX2 ! ! R10 R(6,9) 1.5048 estimate D2E/DX2 ! ! R11 R(9,10) 1.4933 estimate D2E/DX2 ! ! R12 R(9,21) 1.3794 estimate D2E/DX2 ! ! R13 R(10,11) 1.0959 estimate D2E/DX2 ! ! R14 R(10,12) 1.1071 estimate D2E/DX2 ! ! R15 R(10,13) 1.0963 estimate D2E/DX2 ! ! R16 R(14,15) 1.0956 estimate D2E/DX2 ! ! R17 R(14,16) 1.0935 estimate D2E/DX2 ! ! R18 R(14,17) 1.0951 estimate D2E/DX2 ! ! R19 R(18,19) 1.4624 estimate D2E/DX2 ! ! R20 R(19,20) 0.9741 estimate D2E/DX2 ! ! R21 R(21,22) 0.976 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.1036 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.9213 estimate D2E/DX2 ! ! A3 A(1,2,5) 111.3229 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.0103 estimate D2E/DX2 ! ! A5 A(3,2,5) 109.894 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.4956 estimate D2E/DX2 ! ! A7 A(2,5,6) 111.4236 estimate D2E/DX2 ! ! A8 A(2,5,14) 111.2309 estimate D2E/DX2 ! ! A9 A(2,5,18) 110.1454 estimate D2E/DX2 ! ! A10 A(6,5,14) 112.5094 estimate D2E/DX2 ! ! A11 A(6,5,18) 109.5509 estimate D2E/DX2 ! ! A12 A(14,5,18) 101.5462 estimate D2E/DX2 ! ! A13 A(5,6,7) 107.6761 estimate D2E/DX2 ! ! A14 A(5,6,8) 107.3946 estimate D2E/DX2 ! ! A15 A(5,6,9) 115.8545 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.25 estimate D2E/DX2 ! ! A17 A(7,6,9) 108.5304 estimate D2E/DX2 ! ! A18 A(8,6,9) 110.6834 estimate D2E/DX2 ! ! A19 A(6,9,10) 120.6317 estimate D2E/DX2 ! ! A20 A(6,9,21) 117.4666 estimate D2E/DX2 ! ! A21 A(10,9,21) 112.4568 estimate D2E/DX2 ! ! A22 A(9,10,11) 111.1693 estimate D2E/DX2 ! ! A23 A(9,10,12) 112.0647 estimate D2E/DX2 ! ! A24 A(9,10,13) 110.5382 estimate D2E/DX2 ! ! A25 A(11,10,12) 107.5095 estimate D2E/DX2 ! ! A26 A(11,10,13) 108.4479 estimate D2E/DX2 ! ! A27 A(12,10,13) 106.9277 estimate D2E/DX2 ! ! A28 A(5,14,15) 109.2323 estimate D2E/DX2 ! ! A29 A(5,14,16) 111.3532 estimate D2E/DX2 ! ! A30 A(5,14,17) 110.6489 estimate D2E/DX2 ! ! A31 A(15,14,16) 107.884 estimate D2E/DX2 ! ! A32 A(15,14,17) 108.5265 estimate D2E/DX2 ! ! A33 A(16,14,17) 109.1123 estimate D2E/DX2 ! ! A34 A(5,18,19) 109.7557 estimate D2E/DX2 ! ! A35 A(18,19,20) 99.9868 estimate D2E/DX2 ! ! A36 A(9,21,22) 108.682 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 54.0704 estimate D2E/DX2 ! ! D2 D(1,2,5,14) -179.5146 estimate D2E/DX2 ! ! D3 D(1,2,5,18) -67.7223 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -65.6651 estimate D2E/DX2 ! ! D5 D(3,2,5,14) 60.7499 estimate D2E/DX2 ! ! D6 D(3,2,5,18) 172.5422 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 175.2373 estimate D2E/DX2 ! ! D8 D(4,2,5,14) -58.3478 estimate D2E/DX2 ! ! D9 D(4,2,5,18) 53.4446 estimate D2E/DX2 ! ! D10 D(2,5,6,7) 56.878 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -57.1766 estimate D2E/DX2 ! ! D12 D(2,5,6,9) 178.5522 estimate D2E/DX2 ! ! D13 D(14,5,6,7) -68.8323 estimate D2E/DX2 ! ! D14 D(14,5,6,8) 177.1132 estimate D2E/DX2 ! ! D15 D(14,5,6,9) 52.8419 estimate D2E/DX2 ! ! D16 D(18,5,6,7) 179.0146 estimate D2E/DX2 ! ! D17 D(18,5,6,8) 64.96 estimate D2E/DX2 ! ! D18 D(18,5,6,9) -59.3112 estimate D2E/DX2 ! ! D19 D(2,5,14,15) -65.1082 estimate D2E/DX2 ! ! D20 D(2,5,14,16) 175.8396 estimate D2E/DX2 ! ! D21 D(2,5,14,17) 54.3046 estimate D2E/DX2 ! ! D22 D(6,5,14,15) 60.7065 estimate D2E/DX2 ! ! D23 D(6,5,14,16) -58.3458 estimate D2E/DX2 ! ! D24 D(6,5,14,17) -179.8807 estimate D2E/DX2 ! ! D25 D(18,5,14,15) 177.7317 estimate D2E/DX2 ! ! D26 D(18,5,14,16) 58.6795 estimate D2E/DX2 ! ! D27 D(18,5,14,17) -62.8555 estimate D2E/DX2 ! ! D28 D(2,5,18,19) 58.4011 estimate D2E/DX2 ! ! D29 D(6,5,18,19) -64.4965 estimate D2E/DX2 ! ! D30 D(14,5,18,19) 176.347 estimate D2E/DX2 ! ! D31 D(5,6,9,10) -158.3824 estimate D2E/DX2 ! ! D32 D(5,6,9,21) 57.7027 estimate D2E/DX2 ! ! D33 D(7,6,9,10) -37.1649 estimate D2E/DX2 ! ! D34 D(7,6,9,21) 178.9201 estimate D2E/DX2 ! ! D35 D(8,6,9,10) 79.0672 estimate D2E/DX2 ! ! D36 D(8,6,9,21) -64.8477 estimate D2E/DX2 ! ! D37 D(6,9,10,11) 47.9058 estimate D2E/DX2 ! ! D38 D(6,9,10,12) -72.4325 estimate D2E/DX2 ! ! D39 D(6,9,10,13) 168.4004 estimate D2E/DX2 ! ! D40 D(21,9,10,11) -166.5296 estimate D2E/DX2 ! ! D41 D(21,9,10,12) 73.1321 estimate D2E/DX2 ! ! D42 D(21,9,10,13) -46.035 estimate D2E/DX2 ! ! D43 D(6,9,21,22) -26.1773 estimate D2E/DX2 ! ! D44 D(10,9,21,22) -172.921 estimate D2E/DX2 ! ! D45 D(5,18,19,20) -117.8116 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 112 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.151426 -0.315433 1.744586 2 6 0 -2.073910 -0.941402 0.850924 3 1 0 -1.928578 -1.978573 1.173252 4 1 0 -3.018249 -0.887907 0.296361 5 6 0 -0.906771 -0.503406 -0.035416 6 6 0 0.420163 -0.456979 0.759408 7 1 0 0.584459 -1.451762 1.191756 8 1 0 0.270483 0.230780 1.613114 9 6 0 1.643063 -0.069484 -0.027203 10 6 0 3.007054 -0.438163 0.456143 11 1 0 3.051759 -1.493629 0.747606 12 1 0 3.313889 0.163001 1.333690 13 1 0 3.753266 -0.262790 -0.327601 14 6 0 -0.807442 -1.374196 -1.292742 15 1 0 -0.561619 -2.401408 -1.001800 16 1 0 -0.020418 -1.017524 -1.962948 17 1 0 -1.760514 -1.383910 -1.832059 18 8 0 -1.179363 0.817868 -0.613883 19 8 0 -1.396033 1.790801 0.456177 20 1 0 -2.315738 2.049166 0.265898 21 8 0 1.624426 1.149334 -0.672868 22 1 0 0.697501 1.387753 -0.863937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.093836 0.000000 3 H 1.772602 1.095783 0.000000 4 H 1.782264 1.096439 1.773661 0.000000 5 C 2.180116 1.529592 2.163582 2.171694 0.000000 6 C 2.757477 2.542330 2.828975 3.496110 1.547467 7 H 3.013624 2.728289 2.567728 3.754886 2.151534 8 H 2.486217 2.729674 3.148109 3.714977 2.154671 9 C 4.194982 3.917555 4.224019 4.743663 2.586505 10 C 5.318370 5.121064 5.219921 6.044177 3.945113 11 H 5.427269 5.156366 5.021962 6.116823 4.154952 12 H 5.501582 5.520973 5.665293 6.502033 4.486928 13 H 6.257964 5.983763 6.122077 6.828874 4.675384 14 C 3.486063 2.527164 2.775490 2.765754 1.532648 15 H 3.797554 2.802004 2.603501 3.164007 2.157647 16 H 4.333582 3.484322 3.794791 3.756097 2.182961 17 H 3.753245 2.737230 3.068186 2.521525 2.175337 18 O 2.791353 2.457825 3.402243 2.668279 1.467888 19 O 2.582022 2.842583 3.873755 3.135698 2.396753 20 H 2.793715 3.056834 4.146790 3.020074 2.931143 21 O 4.716639 4.513403 5.080925 5.161801 3.089475 22 H 4.221566 4.005800 4.730600 4.509071 2.614693 6 7 8 9 10 6 C 0.000000 7 H 1.097047 0.000000 8 H 1.106449 1.762689 0.000000 9 C 1.504790 2.125370 2.159809 0.000000 10 C 2.604674 2.727174 3.045470 1.493325 0.000000 11 H 2.828441 2.507308 3.384994 2.147776 1.095882 12 H 3.014602 3.174491 3.056958 2.167427 1.107084 13 H 3.511250 3.709911 4.017432 2.140225 1.096286 14 C 2.561176 2.848883 3.490253 3.051039 4.299434 15 H 2.801170 2.650851 3.802444 3.353853 4.326125 16 H 2.814169 3.241388 3.798830 2.722693 3.918322 17 H 3.511446 3.827135 4.312933 4.070572 5.372151 18 O 2.463665 3.394499 2.721441 3.016235 4.499851 19 O 2.905690 3.870096 2.559188 3.595889 4.935125 20 H 3.742923 4.639488 3.436576 4.499632 5.878360 21 O 2.466152 3.365123 2.811159 1.379401 2.388822 22 H 2.472893 3.507349 2.767077 1.928147 3.226549 11 12 13 14 15 11 H 0.000000 12 H 1.776691 0.000000 13 H 1.778524 1.770378 0.000000 14 C 4.367003 5.123133 4.792367 0.000000 15 H 4.115943 5.200987 4.862763 1.095555 0.000000 16 H 4.124567 4.835190 4.181468 1.093525 1.769700 17 H 5.461198 6.177740 5.824266 1.095127 1.778196 18 O 5.009897 4.940770 5.057728 2.324719 3.300882 19 O 5.536720 5.059953 5.598823 3.663654 4.516255 20 H 6.449299 6.032454 6.521518 4.052619 4.948899 21 O 3.322692 2.802394 2.577841 3.558993 4.182674 22 H 4.054869 3.629748 3.514207 3.174443 3.995264 16 17 18 19 20 16 H 0.000000 17 H 1.783060 0.000000 18 O 2.555737 2.582541 0.000000 19 O 3.953628 3.930351 1.462386 0.000000 20 H 4.431798 4.061491 1.892474 0.974072 0.000000 21 O 3.010829 4.383933 2.823930 3.287764 4.149201 22 H 2.740181 3.828996 1.977350 2.507595 3.285362 21 22 21 O 0.000000 22 H 0.975982 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.151426 -0.315433 -1.744586 2 6 0 2.073910 -0.941402 -0.850924 3 1 0 1.928578 -1.978573 -1.173252 4 1 0 3.018249 -0.887907 -0.296361 5 6 0 0.906771 -0.503406 0.035416 6 6 0 -0.420163 -0.456979 -0.759408 7 1 0 -0.584459 -1.451762 -1.191756 8 1 0 -0.270483 0.230780 -1.613114 9 6 0 -1.643063 -0.069484 0.027203 10 6 0 -3.007054 -0.438163 -0.456143 11 1 0 -3.051759 -1.493629 -0.747606 12 1 0 -3.313889 0.163001 -1.333690 13 1 0 -3.753266 -0.262790 0.327601 14 6 0 0.807442 -1.374196 1.292742 15 1 0 0.561619 -2.401408 1.001800 16 1 0 0.020418 -1.017524 1.962948 17 1 0 1.760514 -1.383910 1.832059 18 8 0 1.179363 0.817868 0.613883 19 8 0 1.396033 1.790801 -0.456177 20 1 0 2.315738 2.049166 -0.265898 21 8 0 -1.624426 1.149334 0.672868 22 1 0 -0.697501 1.387753 0.863937 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2649912 1.1360535 0.9752004 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 507.7447116501 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 507.7306185119 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.76D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.035411921 A.U. after 15 cycles NFock= 15 Conv=0.75D-08 -V/T= 2.0067 = 0.0000 = 0.0000 = 0.5000 = 0.7542 S= 0.5021 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7542, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.32656 -19.32198 -19.25845 -10.36437 -10.32633 Alpha occ. eigenvalues -- -10.29111 -10.28705 -10.28573 -10.27197 -1.22881 Alpha occ. eigenvalues -- -1.13467 -1.03077 -0.89934 -0.85244 -0.80006 Alpha occ. eigenvalues -- -0.79413 -0.67986 -0.66731 -0.62111 -0.59113 Alpha occ. eigenvalues -- -0.57585 -0.55574 -0.53609 -0.52474 -0.49907 Alpha occ. eigenvalues -- -0.49238 -0.48014 -0.47277 -0.46855 -0.45908 Alpha occ. eigenvalues -- -0.45011 -0.44149 -0.42514 -0.41304 -0.39994 Alpha occ. eigenvalues -- -0.36370 -0.22965 Alpha virt. eigenvalues -- 0.02519 0.03309 0.03568 0.03901 0.05157 Alpha virt. eigenvalues -- 0.05253 0.05630 0.05928 0.06217 0.07259 Alpha virt. eigenvalues -- 0.07691 0.07803 0.07920 0.08626 0.10257 Alpha virt. eigenvalues -- 0.11061 0.11340 0.11830 0.11981 0.12333 Alpha virt. eigenvalues -- 0.12821 0.13000 0.13388 0.14087 0.14263 Alpha virt. eigenvalues -- 0.14693 0.15043 0.15306 0.16085 0.16556 Alpha virt. eigenvalues -- 0.17227 0.17373 0.17730 0.18432 0.19014 Alpha virt. eigenvalues -- 0.19543 0.19773 0.19995 0.21093 0.21395 Alpha virt. eigenvalues -- 0.22221 0.22586 0.22973 0.23713 0.23993 Alpha virt. eigenvalues -- 0.24254 0.24960 0.25225 0.25529 0.26664 Alpha virt. eigenvalues -- 0.27042 0.27248 0.27769 0.28243 0.28736 Alpha virt. eigenvalues -- 0.29355 0.29629 0.29958 0.30904 0.31700 Alpha virt. eigenvalues -- 0.31918 0.32358 0.32675 0.33772 0.34098 Alpha virt. eigenvalues -- 0.34527 0.34777 0.34951 0.35228 0.35832 Alpha virt. eigenvalues -- 0.36145 0.36554 0.36807 0.37191 0.37652 Alpha virt. eigenvalues -- 0.38191 0.38507 0.39178 0.39526 0.39891 Alpha virt. eigenvalues -- 0.40416 0.40629 0.41081 0.41334 0.41575 Alpha virt. eigenvalues -- 0.42107 0.42781 0.43389 0.43529 0.44134 Alpha virt. eigenvalues -- 0.45000 0.45284 0.45465 0.46166 0.46375 Alpha virt. eigenvalues -- 0.46895 0.47381 0.47822 0.48255 0.48483 Alpha virt. eigenvalues -- 0.48887 0.49081 0.49531 0.50061 0.50398 Alpha virt. eigenvalues -- 0.51099 0.51593 0.51673 0.52602 0.52895 Alpha virt. eigenvalues -- 0.53129 0.54155 0.54625 0.55625 0.55955 Alpha virt. eigenvalues -- 0.56354 0.56758 0.57125 0.57987 0.58683 Alpha virt. eigenvalues -- 0.59124 0.60124 0.60489 0.60717 0.61717 Alpha virt. eigenvalues -- 0.62264 0.62305 0.62919 0.63789 0.64395 Alpha virt. eigenvalues -- 0.65006 0.66039 0.67068 0.67238 0.68266 Alpha virt. eigenvalues -- 0.68785 0.69203 0.70064 0.71326 0.72040 Alpha virt. eigenvalues -- 0.72878 0.73268 0.73562 0.74394 0.74548 Alpha virt. eigenvalues -- 0.75666 0.76071 0.76208 0.76751 0.77925 Alpha virt. eigenvalues -- 0.77986 0.78347 0.78941 0.79702 0.80319 Alpha virt. eigenvalues -- 0.81085 0.81440 0.82116 0.82930 0.83639 Alpha virt. eigenvalues -- 0.84030 0.85113 0.85593 0.85879 0.86323 Alpha virt. eigenvalues -- 0.86579 0.87556 0.88329 0.89160 0.89330 Alpha virt. eigenvalues -- 0.89822 0.90519 0.90820 0.92436 0.92552 Alpha virt. eigenvalues -- 0.92631 0.93629 0.93732 0.94381 0.94831 Alpha virt. eigenvalues -- 0.95558 0.96129 0.96627 0.97729 0.98132 Alpha virt. eigenvalues -- 0.98565 0.98838 0.99217 1.00173 1.00899 Alpha virt. eigenvalues -- 1.01562 1.02223 1.03136 1.03763 1.04160 Alpha virt. eigenvalues -- 1.04392 1.05356 1.05764 1.06394 1.06775 Alpha virt. eigenvalues -- 1.07984 1.08313 1.09142 1.09384 1.10464 Alpha virt. eigenvalues -- 1.10995 1.11685 1.12106 1.12635 1.13323 Alpha virt. eigenvalues -- 1.14025 1.14545 1.15043 1.15731 1.15807 Alpha virt. eigenvalues -- 1.16464 1.17608 1.18055 1.18789 1.19528 Alpha virt. eigenvalues -- 1.21002 1.21628 1.21782 1.23027 1.23106 Alpha virt. eigenvalues -- 1.23889 1.24575 1.25551 1.26252 1.26559 Alpha virt. eigenvalues -- 1.27522 1.28465 1.28857 1.29898 1.30827 Alpha virt. eigenvalues -- 1.30979 1.32026 1.33397 1.33639 1.34174 Alpha virt. eigenvalues -- 1.34479 1.36128 1.36282 1.37235 1.38775 Alpha virt. eigenvalues -- 1.39593 1.40549 1.40943 1.41415 1.42357 Alpha virt. eigenvalues -- 1.42855 1.43191 1.43844 1.44387 1.44869 Alpha virt. eigenvalues -- 1.45875 1.46589 1.47763 1.48435 1.49045 Alpha virt. eigenvalues -- 1.49812 1.50490 1.51266 1.51862 1.52789 Alpha virt. eigenvalues -- 1.53369 1.54049 1.54626 1.54869 1.55663 Alpha virt. eigenvalues -- 1.55990 1.56471 1.57325 1.58334 1.58979 Alpha virt. eigenvalues -- 1.59793 1.60717 1.61053 1.61299 1.61415 Alpha virt. eigenvalues -- 1.62115 1.62845 1.63187 1.64227 1.64674 Alpha virt. eigenvalues -- 1.65497 1.65677 1.66473 1.67087 1.67854 Alpha virt. eigenvalues -- 1.67952 1.69868 1.70593 1.71868 1.72453 Alpha virt. eigenvalues -- 1.72843 1.73557 1.74386 1.74578 1.75397 Alpha virt. eigenvalues -- 1.75910 1.77099 1.77580 1.78774 1.79368 Alpha virt. eigenvalues -- 1.79826 1.81278 1.82379 1.82565 1.82911 Alpha virt. eigenvalues -- 1.83889 1.85406 1.85838 1.87105 1.87685 Alpha virt. eigenvalues -- 1.88636 1.89072 1.90087 1.91115 1.92204 Alpha virt. eigenvalues -- 1.92798 1.94357 1.95251 1.95520 1.96391 Alpha virt. eigenvalues -- 1.96707 1.97994 1.98939 1.99499 2.00169 Alpha virt. eigenvalues -- 2.00909 2.02737 2.03528 2.04036 2.04873 Alpha virt. eigenvalues -- 2.05089 2.06940 2.07593 2.08744 2.09824 Alpha virt. eigenvalues -- 2.11485 2.11845 2.12472 2.13698 2.14119 Alpha virt. eigenvalues -- 2.15153 2.16221 2.17654 2.18232 2.18628 Alpha virt. eigenvalues -- 2.21065 2.21560 2.22818 2.23778 2.25081 Alpha virt. eigenvalues -- 2.26317 2.27049 2.28486 2.28764 2.29920 Alpha virt. eigenvalues -- 2.31538 2.32407 2.34654 2.35701 2.36896 Alpha virt. eigenvalues -- 2.36920 2.38130 2.39364 2.40651 2.42924 Alpha virt. eigenvalues -- 2.43735 2.45367 2.47065 2.47395 2.48418 Alpha virt. eigenvalues -- 2.50258 2.50686 2.51963 2.55104 2.55889 Alpha virt. eigenvalues -- 2.56825 2.57540 2.59431 2.62488 2.65787 Alpha virt. eigenvalues -- 2.66518 2.68077 2.68855 2.70130 2.73127 Alpha virt. eigenvalues -- 2.75418 2.76692 2.77680 2.81549 2.82365 Alpha virt. eigenvalues -- 2.83848 2.85516 2.87097 2.91005 2.92967 Alpha virt. eigenvalues -- 2.96221 2.96509 2.97445 2.99998 3.00425 Alpha virt. eigenvalues -- 3.04265 3.05050 3.07162 3.07563 3.10384 Alpha virt. eigenvalues -- 3.12574 3.14483 3.16190 3.16403 3.19093 Alpha virt. eigenvalues -- 3.20387 3.21760 3.24413 3.26061 3.27722 Alpha virt. eigenvalues -- 3.30651 3.31699 3.33286 3.34700 3.36175 Alpha virt. eigenvalues -- 3.37841 3.39807 3.40339 3.41377 3.42924 Alpha virt. eigenvalues -- 3.43683 3.45324 3.45445 3.45765 3.46579 Alpha virt. eigenvalues -- 3.49555 3.50340 3.50975 3.52713 3.52757 Alpha virt. eigenvalues -- 3.53872 3.53992 3.57095 3.57770 3.58412 Alpha virt. eigenvalues -- 3.59262 3.60358 3.60651 3.62536 3.63463 Alpha virt. eigenvalues -- 3.64157 3.65296 3.66397 3.66906 3.68561 Alpha virt. eigenvalues -- 3.69670 3.71959 3.72117 3.72913 3.73701 Alpha virt. eigenvalues -- 3.74292 3.75629 3.76466 3.77507 3.78995 Alpha virt. eigenvalues -- 3.79759 3.80492 3.81467 3.82602 3.83430 Alpha virt. eigenvalues -- 3.84786 3.86066 3.87679 3.88351 3.89032 Alpha virt. eigenvalues -- 3.90802 3.91288 3.93906 3.94741 3.96016 Alpha virt. eigenvalues -- 3.97172 3.97816 3.99415 3.99769 4.00224 Alpha virt. eigenvalues -- 4.01471 4.02898 4.03584 4.04565 4.06125 Alpha virt. eigenvalues -- 4.06658 4.09130 4.10655 4.11697 4.12459 Alpha virt. eigenvalues -- 4.12671 4.13441 4.15674 4.17343 4.17521 Alpha virt. eigenvalues -- 4.18543 4.19872 4.21054 4.22051 4.24527 Alpha virt. eigenvalues -- 4.25170 4.26169 4.29399 4.30271 4.30933 Alpha virt. eigenvalues -- 4.31118 4.33173 4.35438 4.36850 4.37504 Alpha virt. eigenvalues -- 4.39504 4.40271 4.42388 4.43046 4.43557 Alpha virt. eigenvalues -- 4.44975 4.46069 4.47457 4.49051 4.51047 Alpha virt. eigenvalues -- 4.51919 4.53273 4.54774 4.55209 4.55722 Alpha virt. eigenvalues -- 4.56987 4.58459 4.59084 4.60552 4.62504 Alpha virt. eigenvalues -- 4.63208 4.63840 4.65152 4.66518 4.67011 Alpha virt. eigenvalues -- 4.68460 4.69471 4.71601 4.73121 4.74783 Alpha virt. eigenvalues -- 4.77563 4.77826 4.79039 4.80289 4.82666 Alpha virt. eigenvalues -- 4.83474 4.86342 4.87351 4.88609 4.89665 Alpha virt. eigenvalues -- 4.92068 4.94314 4.96630 4.96941 4.99821 Alpha virt. eigenvalues -- 5.01372 5.02878 5.03331 5.05017 5.07224 Alpha virt. eigenvalues -- 5.08763 5.10333 5.11829 5.12302 5.13857 Alpha virt. eigenvalues -- 5.14878 5.15031 5.16303 5.18580 5.19342 Alpha virt. eigenvalues -- 5.20477 5.22318 5.24059 5.25322 5.25807 Alpha virt. eigenvalues -- 5.27193 5.28689 5.28837 5.31253 5.33490 Alpha virt. eigenvalues -- 5.33605 5.35638 5.37425 5.39337 5.40054 Alpha virt. eigenvalues -- 5.44068 5.44777 5.45186 5.46978 5.49070 Alpha virt. eigenvalues -- 5.49539 5.53642 5.55391 5.56013 5.59700 Alpha virt. eigenvalues -- 5.59927 5.62770 5.63825 5.70252 5.74682 Alpha virt. eigenvalues -- 5.78923 5.79918 5.83076 5.85479 5.87450 Alpha virt. eigenvalues -- 5.88736 5.90215 5.92777 5.94166 5.96469 Alpha virt. eigenvalues -- 5.99705 6.01479 6.02785 6.04040 6.08499 Alpha virt. eigenvalues -- 6.12311 6.21452 6.31317 6.35123 6.38441 Alpha virt. eigenvalues -- 6.44656 6.46748 6.51950 6.52894 6.55196 Alpha virt. eigenvalues -- 6.59118 6.60614 6.63798 6.65317 6.67410 Alpha virt. eigenvalues -- 6.68667 6.71661 6.73771 6.75536 6.79541 Alpha virt. eigenvalues -- 6.82350 6.85774 6.88334 6.92808 6.96716 Alpha virt. eigenvalues -- 6.98731 7.00756 7.03772 7.04875 7.10096 Alpha virt. eigenvalues -- 7.13463 7.15384 7.18680 7.27915 7.32218 Alpha virt. eigenvalues -- 7.35883 7.37634 7.39551 7.50730 7.56484 Alpha virt. eigenvalues -- 7.72391 7.75695 7.87711 7.96944 8.14097 Alpha virt. eigenvalues -- 8.22020 8.35914 15.31107 15.58676 15.76873 Alpha virt. eigenvalues -- 16.20354 17.13844 17.42634 17.90641 18.73273 Alpha virt. eigenvalues -- 19.57797 Beta occ. eigenvalues -- -19.32657 -19.32195 -19.25484 -10.36398 -10.31537 Beta occ. eigenvalues -- -10.29152 -10.28706 -10.28565 -10.27250 -1.22875 Beta occ. eigenvalues -- -1.12354 -1.03055 -0.89615 -0.84194 -0.79978 Beta occ. eigenvalues -- -0.79186 -0.67297 -0.66073 -0.61938 -0.58839 Beta occ. eigenvalues -- -0.56871 -0.55206 -0.53063 -0.51604 -0.49214 Beta occ. eigenvalues -- -0.48538 -0.47869 -0.47130 -0.46565 -0.45611 Beta occ. eigenvalues -- -0.44820 -0.43581 -0.41098 -0.40453 -0.39567 Beta occ. eigenvalues -- -0.36238 Beta virt. eigenvalues -- 0.02519 0.03382 0.03812 0.04008 0.04995 Beta virt. eigenvalues -- 0.05418 0.05771 0.06002 0.06279 0.06656 Beta virt. eigenvalues -- 0.07536 0.07972 0.08150 0.08315 0.09130 Beta virt. eigenvalues -- 0.10373 0.11321 0.11581 0.12028 0.12156 Beta virt. eigenvalues -- 0.12463 0.12979 0.13289 0.13537 0.14279 Beta virt. eigenvalues -- 0.14498 0.14833 0.15353 0.15628 0.16352 Beta virt. eigenvalues -- 0.16991 0.17436 0.17609 0.17903 0.18570 Beta virt. eigenvalues -- 0.19232 0.19886 0.19984 0.20210 0.21292 Beta virt. eigenvalues -- 0.21643 0.22510 0.22799 0.23067 0.23869 Beta virt. eigenvalues -- 0.24224 0.24444 0.25222 0.25515 0.25674 Beta virt. eigenvalues -- 0.26987 0.27251 0.27469 0.28056 0.28426 Beta virt. eigenvalues -- 0.28938 0.29570 0.30030 0.30308 0.31178 Beta virt. eigenvalues -- 0.32034 0.32145 0.32578 0.32942 0.33928 Beta virt. eigenvalues -- 0.34264 0.34796 0.34987 0.35091 0.35504 Beta virt. eigenvalues -- 0.35975 0.36286 0.36762 0.36933 0.37387 Beta virt. eigenvalues -- 0.37852 0.38297 0.38605 0.39555 0.39674 Beta virt. eigenvalues -- 0.39976 0.40498 0.40968 0.41313 0.41638 Beta virt. eigenvalues -- 0.41700 0.42221 0.42955 0.43448 0.43837 Beta virt. eigenvalues -- 0.44231 0.45257 0.45364 0.45691 0.46329 Beta virt. eigenvalues -- 0.46515 0.47031 0.47619 0.47982 0.48309 Beta virt. eigenvalues -- 0.48584 0.49100 0.49142 0.49894 0.50192 Beta virt. eigenvalues -- 0.50552 0.51189 0.51677 0.51811 0.52692 Beta virt. eigenvalues -- 0.52988 0.53281 0.54256 0.54777 0.55868 Beta virt. eigenvalues -- 0.56049 0.56427 0.56921 0.57137 0.58078 Beta virt. eigenvalues -- 0.58714 0.59177 0.60204 0.60691 0.60781 Beta virt. eigenvalues -- 0.61753 0.62375 0.62430 0.63132 0.63858 Beta virt. eigenvalues -- 0.64421 0.65087 0.66144 0.67135 0.67268 Beta virt. eigenvalues -- 0.68436 0.69133 0.69257 0.70090 0.71402 Beta virt. eigenvalues -- 0.72080 0.72934 0.73252 0.73634 0.74438 Beta virt. eigenvalues -- 0.74605 0.75740 0.76135 0.76283 0.76804 Beta virt. eigenvalues -- 0.77948 0.78175 0.78343 0.79056 0.79782 Beta virt. eigenvalues -- 0.80484 0.81141 0.81652 0.82123 0.82977 Beta virt. eigenvalues -- 0.83739 0.84087 0.85212 0.85789 0.85953 Beta virt. eigenvalues -- 0.86418 0.86616 0.87664 0.88323 0.89176 Beta virt. eigenvalues -- 0.89550 0.89852 0.90550 0.90928 0.92490 Beta virt. eigenvalues -- 0.92563 0.92682 0.93661 0.93832 0.94503 Beta virt. eigenvalues -- 0.94872 0.95646 0.96232 0.96685 0.97818 Beta virt. eigenvalues -- 0.98193 0.98663 0.98899 0.99477 1.00237 Beta virt. eigenvalues -- 1.00960 1.01564 1.02276 1.03304 1.03791 Beta virt. eigenvalues -- 1.04260 1.04571 1.05533 1.05769 1.06427 Beta virt. eigenvalues -- 1.06815 1.08087 1.08398 1.09115 1.09449 Beta virt. eigenvalues -- 1.10431 1.11049 1.11760 1.12142 1.12722 Beta virt. eigenvalues -- 1.13353 1.14063 1.14603 1.15146 1.15733 Beta virt. eigenvalues -- 1.15929 1.16575 1.17729 1.18149 1.18815 Beta virt. eigenvalues -- 1.19607 1.21034 1.21722 1.21840 1.23017 Beta virt. eigenvalues -- 1.23271 1.23908 1.24539 1.25683 1.26341 Beta virt. eigenvalues -- 1.26626 1.27551 1.28532 1.28864 1.29944 Beta virt. eigenvalues -- 1.30831 1.31052 1.32068 1.33429 1.33731 Beta virt. eigenvalues -- 1.34303 1.34608 1.36267 1.36314 1.37275 Beta virt. eigenvalues -- 1.38897 1.39740 1.40570 1.41135 1.41449 Beta virt. eigenvalues -- 1.42382 1.42912 1.43308 1.44012 1.44425 Beta virt. eigenvalues -- 1.44879 1.45967 1.46622 1.47795 1.48531 Beta virt. eigenvalues -- 1.49241 1.49930 1.50700 1.51325 1.51978 Beta virt. eigenvalues -- 1.52806 1.53439 1.54271 1.54713 1.54949 Beta virt. eigenvalues -- 1.55666 1.56038 1.56564 1.57529 1.58402 Beta virt. eigenvalues -- 1.59110 1.59864 1.60943 1.61103 1.61425 Beta virt. eigenvalues -- 1.61547 1.62189 1.62927 1.63205 1.64284 Beta virt. eigenvalues -- 1.64820 1.65663 1.65875 1.66597 1.67191 Beta virt. eigenvalues -- 1.67929 1.68156 1.70074 1.70884 1.72164 Beta virt. eigenvalues -- 1.72600 1.73163 1.73864 1.74472 1.74648 Beta virt. eigenvalues -- 1.75586 1.76177 1.77159 1.77777 1.78912 Beta virt. eigenvalues -- 1.79414 1.79931 1.81388 1.82500 1.82608 Beta virt. eigenvalues -- 1.82958 1.83902 1.85495 1.85884 1.87200 Beta virt. eigenvalues -- 1.87859 1.88692 1.89218 1.90235 1.91259 Beta virt. eigenvalues -- 1.92248 1.92990 1.94426 1.95333 1.95657 Beta virt. eigenvalues -- 1.96430 1.96925 1.98101 1.99070 1.99673 Beta virt. eigenvalues -- 2.00315 2.01042 2.02938 2.03628 2.04135 Beta virt. eigenvalues -- 2.04969 2.05239 2.07037 2.07718 2.08856 Beta virt. eigenvalues -- 2.10059 2.11563 2.11969 2.12590 2.13732 Beta virt. eigenvalues -- 2.14132 2.15273 2.16354 2.17803 2.18350 Beta virt. eigenvalues -- 2.18761 2.21107 2.21943 2.22969 2.23851 Beta virt. eigenvalues -- 2.25250 2.26339 2.27142 2.28668 2.28878 Beta virt. eigenvalues -- 2.29992 2.31706 2.32590 2.34752 2.35874 Beta virt. eigenvalues -- 2.36914 2.37359 2.38340 2.39504 2.40728 Beta virt. eigenvalues -- 2.42982 2.43847 2.45472 2.47258 2.47804 Beta virt. eigenvalues -- 2.48579 2.50440 2.51027 2.52330 2.55257 Beta virt. eigenvalues -- 2.56033 2.57112 2.57674 2.59613 2.62581 Beta virt. eigenvalues -- 2.66089 2.66718 2.68350 2.69253 2.70291 Beta virt. eigenvalues -- 2.73203 2.75561 2.76912 2.78001 2.81696 Beta virt. eigenvalues -- 2.82619 2.83906 2.85808 2.87250 2.91262 Beta virt. eigenvalues -- 2.93450 2.96411 2.96646 2.97777 3.00324 Beta virt. eigenvalues -- 3.00894 3.04416 3.05210 3.07232 3.07875 Beta virt. eigenvalues -- 3.10799 3.13792 3.14642 3.16503 3.16935 Beta virt. eigenvalues -- 3.19722 3.21028 3.22223 3.24819 3.26191 Beta virt. eigenvalues -- 3.27826 3.31191 3.31862 3.33481 3.34986 Beta virt. eigenvalues -- 3.37025 3.38023 3.40091 3.41022 3.41554 Beta virt. eigenvalues -- 3.43485 3.43859 3.45540 3.45758 3.46054 Beta virt. eigenvalues -- 3.46897 3.49951 3.50678 3.51198 3.52927 Beta virt. eigenvalues -- 3.53110 3.54052 3.54288 3.57353 3.58134 Beta virt. eigenvalues -- 3.58876 3.59570 3.60690 3.61162 3.62714 Beta virt. eigenvalues -- 3.63660 3.64687 3.65568 3.66581 3.67346 Beta virt. eigenvalues -- 3.68843 3.69850 3.72497 3.72811 3.73519 Beta virt. eigenvalues -- 3.74113 3.75048 3.76309 3.76809 3.78048 Beta virt. eigenvalues -- 3.79446 3.80088 3.80753 3.82275 3.83102 Beta virt. eigenvalues -- 3.83909 3.85328 3.86498 3.87956 3.88479 Beta virt. eigenvalues -- 3.89304 3.91468 3.91795 3.94130 3.95011 Beta virt. eigenvalues -- 3.96448 3.97471 3.98136 3.99646 4.00172 Beta virt. eigenvalues -- 4.00761 4.01972 4.03392 4.03671 4.05047 Beta virt. eigenvalues -- 4.06310 4.07062 4.09406 4.10851 4.11916 Beta virt. eigenvalues -- 4.12703 4.12895 4.13832 4.16000 4.17594 Beta virt. eigenvalues -- 4.17741 4.19009 4.20028 4.21427 4.22314 Beta virt. eigenvalues -- 4.24794 4.25413 4.26629 4.29673 4.30567 Beta virt. eigenvalues -- 4.31262 4.31462 4.33486 4.35629 4.37156 Beta virt. eigenvalues -- 4.37768 4.39858 4.40703 4.42711 4.43211 Beta virt. eigenvalues -- 4.43813 4.45124 4.46457 4.47670 4.49377 Beta virt. eigenvalues -- 4.51245 4.52180 4.53512 4.54985 4.55522 Beta virt. eigenvalues -- 4.55946 4.57128 4.58664 4.59460 4.60697 Beta virt. eigenvalues -- 4.62768 4.63335 4.64215 4.65409 4.66750 Beta virt. eigenvalues -- 4.67206 4.68714 4.69673 4.71857 4.73252 Beta virt. eigenvalues -- 4.75000 4.77809 4.78086 4.79206 4.80483 Beta virt. eigenvalues -- 4.82967 4.83595 4.86573 4.87490 4.88734 Beta virt. eigenvalues -- 4.89824 4.92281 4.94450 4.96851 4.97100 Beta virt. eigenvalues -- 5.00018 5.01655 5.03020 5.03535 5.05227 Beta virt. eigenvalues -- 5.07386 5.09021 5.10433 5.12066 5.12424 Beta virt. eigenvalues -- 5.14117 5.14980 5.15268 5.16512 5.18801 Beta virt. eigenvalues -- 5.19577 5.20794 5.22538 5.24204 5.25492 Beta virt. eigenvalues -- 5.25930 5.27811 5.28818 5.28953 5.31388 Beta virt. eigenvalues -- 5.33678 5.33814 5.35742 5.37592 5.39600 Beta virt. eigenvalues -- 5.40201 5.44185 5.44930 5.45419 5.47175 Beta virt. eigenvalues -- 5.49209 5.49725 5.53840 5.55531 5.56393 Beta virt. eigenvalues -- 5.59838 5.60052 5.62899 5.63935 5.70425 Beta virt. eigenvalues -- 5.75029 5.79158 5.80189 5.83214 5.85537 Beta virt. eigenvalues -- 5.87606 5.88873 5.90355 5.92888 5.94335 Beta virt. eigenvalues -- 5.96585 5.99917 6.01888 6.02906 6.04217 Beta virt. eigenvalues -- 6.08617 6.12359 6.21482 6.31508 6.35378 Beta virt. eigenvalues -- 6.38775 6.44717 6.46782 6.51993 6.53050 Beta virt. eigenvalues -- 6.55290 6.59176 6.60655 6.63962 6.65638 Beta virt. eigenvalues -- 6.67854 6.69027 6.71906 6.74013 6.75823 Beta virt. eigenvalues -- 6.79704 6.82445 6.85817 6.88366 6.92909 Beta virt. eigenvalues -- 6.96920 6.98785 7.00885 7.04143 7.05619 Beta virt. eigenvalues -- 7.10158 7.14250 7.15847 7.18721 7.28211 Beta virt. eigenvalues -- 7.32866 7.36808 7.37937 7.39648 7.50774 Beta virt. eigenvalues -- 7.56516 7.72400 7.76026 7.87771 7.97277 Beta virt. eigenvalues -- 8.14107 8.22342 8.35923 15.31123 15.59430 Beta virt. eigenvalues -- 15.76984 16.21724 17.13870 17.42731 17.90645 Beta virt. eigenvalues -- 18.73415 19.57975 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.409227 0.420284 -0.000435 -0.033013 -0.051113 -0.040446 2 C 0.420284 7.221816 0.497188 0.474013 -0.682431 0.128015 3 H -0.000435 0.497188 0.404393 0.003008 -0.040356 -0.017429 4 H -0.033013 0.474013 0.003008 0.448333 -0.083649 0.007533 5 C -0.051113 -0.682431 -0.040356 -0.083649 6.297442 -0.299867 6 C -0.040446 0.128015 -0.017429 0.007533 -0.299867 6.387663 7 H 0.008772 -0.028830 -0.010016 -0.003355 -0.037031 0.283028 8 H -0.030100 -0.084337 -0.000593 -0.001613 -0.104313 0.452864 9 C 0.007817 -0.096184 -0.002813 -0.006352 0.285788 -0.286079 10 C 0.000109 0.000046 0.000640 0.000921 -0.020626 -0.025910 11 H -0.000127 -0.000758 0.000199 0.000087 -0.006409 -0.008246 12 H 0.000252 0.001391 0.000055 0.000110 -0.006207 -0.021832 13 H -0.000003 0.000938 0.000099 0.000041 0.005400 0.008485 14 C 0.018928 -0.186331 -0.013746 -0.047836 -0.741841 -0.169701 15 H -0.002560 -0.029566 -0.002573 -0.001209 -0.076050 -0.008272 16 H 0.001343 0.030583 0.004317 -0.000033 -0.053896 -0.039832 17 H 0.004057 -0.071561 -0.008757 -0.022617 -0.083512 -0.012749 18 O -0.006857 0.016695 -0.013470 -0.004089 -0.491890 0.158954 19 O 0.021387 -0.055425 -0.003475 -0.005356 -0.096327 -0.078606 20 H -0.000752 -0.004803 0.000042 -0.003303 0.022345 0.020274 21 O -0.000695 0.008551 0.000054 0.001114 -0.036446 0.093957 22 H 0.000646 -0.008542 0.000024 -0.000663 -0.068361 -0.035018 7 8 9 10 11 12 1 H 0.008772 -0.030100 0.007817 0.000109 -0.000127 0.000252 2 C -0.028830 -0.084337 -0.096184 0.000046 -0.000758 0.001391 3 H -0.010016 -0.000593 -0.002813 0.000640 0.000199 0.000055 4 H -0.003355 -0.001613 -0.006352 0.000921 0.000087 0.000110 5 C -0.037031 -0.104313 0.285788 -0.020626 -0.006409 -0.006207 6 C 0.283028 0.452864 -0.286079 -0.025910 -0.008246 -0.021832 7 H 0.626696 -0.100568 -0.094103 0.035823 -0.013379 0.009661 8 H -0.100568 0.607866 -0.082041 -0.024480 0.005401 -0.010095 9 C -0.094103 -0.082041 6.727694 -0.560351 -0.009638 -0.050441 10 C 0.035823 -0.024480 -0.560351 6.543461 0.416070 0.396655 11 H -0.013379 0.005401 -0.009638 0.416070 0.380337 -0.008807 12 H 0.009661 -0.010095 -0.050441 0.396655 -0.008807 0.412154 13 H 0.000082 -0.001847 -0.082895 0.405930 -0.004101 -0.008809 14 C 0.052869 0.018558 -0.028960 -0.007014 0.002109 0.002876 15 H -0.002908 0.008744 -0.011004 -0.000047 0.001247 0.000003 16 H 0.005788 -0.000351 -0.056159 0.004833 -0.000990 -0.000100 17 H 0.005657 0.000672 0.031534 -0.003430 -0.000113 0.000302 18 O -0.030541 0.034736 -0.004925 -0.012311 0.001354 -0.003147 19 O 0.019081 -0.013199 0.020727 0.003048 -0.000285 0.001567 20 H -0.001553 0.003664 -0.004087 -0.000043 -0.000037 -0.000142 21 O 0.015169 -0.017012 -0.251694 -0.078918 -0.012809 0.021995 22 H -0.009972 0.022838 0.108083 -0.003777 0.004746 -0.007409 13 14 15 16 17 18 1 H -0.000003 0.018928 -0.002560 0.001343 0.004057 -0.006857 2 C 0.000938 -0.186331 -0.029566 0.030583 -0.071561 0.016695 3 H 0.000099 -0.013746 -0.002573 0.004317 -0.008757 -0.013470 4 H 0.000041 -0.047836 -0.001209 -0.000033 -0.022617 -0.004089 5 C 0.005400 -0.741841 -0.076050 -0.053896 -0.083512 -0.491890 6 C 0.008485 -0.169701 -0.008272 -0.039832 -0.012749 0.158954 7 H 0.000082 0.052869 -0.002908 0.005788 0.005657 -0.030541 8 H -0.001847 0.018558 0.008744 -0.000351 0.000672 0.034736 9 C -0.082895 -0.028960 -0.011004 -0.056159 0.031534 -0.004925 10 C 0.405930 -0.007014 -0.000047 0.004833 -0.003430 -0.012311 11 H -0.004101 0.002109 0.001247 -0.000990 -0.000113 0.001354 12 H -0.008809 0.002876 0.000003 -0.000100 0.000302 -0.003147 13 H 0.346399 -0.002891 -0.000870 0.001323 -0.000598 0.000083 14 C -0.002891 6.971690 0.474169 0.389203 0.460549 0.086695 15 H -0.000870 0.474169 0.381640 -0.010604 0.001371 0.001828 16 H 0.001323 0.389203 -0.010604 0.458077 -0.054101 0.018928 17 H -0.000598 0.460549 0.001371 -0.054101 0.480009 0.023346 18 O 0.000083 0.086695 0.001828 0.018928 0.023346 8.995768 19 O -0.000455 0.037019 0.002976 -0.001291 0.001035 -0.182099 20 H 0.000048 -0.010273 0.000149 -0.001357 -0.001271 0.029651 21 O 0.010770 0.026600 0.001578 -0.005464 0.000716 -0.048480 22 H -0.008229 0.013579 0.001054 0.003163 0.002260 0.042979 19 20 21 22 1 H 0.021387 -0.000752 -0.000695 0.000646 2 C -0.055425 -0.004803 0.008551 -0.008542 3 H -0.003475 0.000042 0.000054 0.000024 4 H -0.005356 -0.003303 0.001114 -0.000663 5 C -0.096327 0.022345 -0.036446 -0.068361 6 C -0.078606 0.020274 0.093957 -0.035018 7 H 0.019081 -0.001553 0.015169 -0.009972 8 H -0.013199 0.003664 -0.017012 0.022838 9 C 0.020727 -0.004087 -0.251694 0.108083 10 C 0.003048 -0.000043 -0.078918 -0.003777 11 H -0.000285 -0.000037 -0.012809 0.004746 12 H 0.001567 -0.000142 0.021995 -0.007409 13 H -0.000455 0.000048 0.010770 -0.008229 14 C 0.037019 -0.010273 0.026600 0.013579 15 H 0.002976 0.000149 0.001578 0.001054 16 H -0.001291 -0.001357 -0.005464 0.003163 17 H 0.001035 -0.001271 0.000716 0.002260 18 O -0.182099 0.029651 -0.048480 0.042979 19 O 8.514444 0.143319 0.020221 -0.003985 20 H 0.143319 0.654472 -0.001083 -0.000542 21 O 0.020221 -0.001083 9.006249 0.018562 22 H -0.003985 -0.000542 0.018562 0.724029 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.001127 -0.008137 -0.001429 0.004136 0.004503 0.000127 2 C -0.008137 0.044728 0.004894 0.001103 -0.027962 0.002770 3 H -0.001429 0.004894 0.000833 0.000553 -0.004493 0.000667 4 H 0.004136 0.001103 0.000553 -0.009708 0.002556 -0.000211 5 C 0.004503 -0.027962 -0.004493 0.002556 0.047923 0.000154 6 C 0.000127 0.002770 0.000667 -0.000211 0.000154 -0.061711 7 H -0.000845 0.008629 0.000775 0.000932 -0.013146 0.021906 8 H 0.003233 -0.013126 -0.001280 -0.001898 0.018608 -0.006853 9 C -0.001076 -0.026735 -0.002311 0.000240 0.001486 -0.058247 10 C 0.000381 0.004775 0.000509 -0.000178 -0.002248 0.038016 11 H -0.000001 0.000011 -0.000003 -0.000011 -0.000501 0.006757 12 H -0.000086 -0.000474 -0.000028 -0.000009 0.000555 -0.001016 13 H 0.000085 0.000512 0.000041 -0.000012 0.000535 0.001249 14 C -0.001149 0.009026 0.000206 0.001566 -0.023330 0.019411 15 H -0.000073 0.001101 0.000103 -0.000183 0.000192 0.004472 16 H -0.000007 0.006510 0.000652 -0.000936 0.000606 0.007335 17 H 0.000298 -0.012810 -0.001208 0.001392 0.007164 -0.005319 18 O -0.002300 0.001875 0.000555 0.001290 -0.007293 0.001797 19 O 0.000508 0.000429 -0.000035 -0.000380 0.002610 0.000231 20 H 0.000335 -0.001305 -0.000022 -0.000421 0.000429 0.000429 21 O 0.000224 0.001653 0.000035 -0.000023 -0.001373 0.012235 22 H 0.000215 -0.000208 -0.000113 0.000044 -0.002126 0.017950 7 8 9 10 11 12 1 H -0.000845 0.003233 -0.001076 0.000381 -0.000001 -0.000086 2 C 0.008629 -0.013126 -0.026735 0.004775 0.000011 -0.000474 3 H 0.000775 -0.001280 -0.002311 0.000509 -0.000003 -0.000028 4 H 0.000932 -0.001898 0.000240 -0.000178 -0.000011 -0.000009 5 C -0.013146 0.018608 0.001486 -0.002248 -0.000501 0.000555 6 C 0.021906 -0.006853 -0.058247 0.038016 0.006757 -0.001016 7 H 0.011004 0.002549 -0.050933 0.005752 -0.000163 -0.000906 8 H 0.002549 -0.004048 0.058783 -0.002806 0.001226 0.000520 9 C -0.050933 0.058783 1.400349 -0.157911 -0.020979 0.015652 10 C 0.005752 -0.002806 -0.157911 -0.017983 0.003786 -0.002129 11 H -0.000163 0.001226 -0.020979 0.003786 0.000002 0.001115 12 H -0.000906 0.000520 0.015652 -0.002129 0.001115 0.027976 13 H 0.001259 -0.001650 -0.029780 0.018912 0.002029 -0.004933 14 C 0.004709 -0.001887 -0.033029 0.003909 -0.000263 -0.000772 15 H 0.000600 -0.000111 -0.008029 0.000186 -0.000037 0.000030 16 H 0.003774 -0.002900 -0.037968 0.005037 -0.000003 -0.000585 17 H -0.002334 0.001820 0.023361 -0.002314 -0.000002 0.000099 18 O -0.000607 0.004138 0.000683 -0.000325 -0.000056 0.000086 19 O 0.000370 -0.003521 -0.002058 0.000286 -0.000034 -0.000130 20 H -0.000083 0.000135 0.000500 -0.000155 0.000007 0.000016 21 O 0.003124 -0.007184 -0.138058 0.019288 0.001650 0.001873 22 H -0.000273 0.002647 -0.033280 0.001539 -0.000358 0.000391 13 14 15 16 17 18 1 H 0.000085 -0.001149 -0.000073 -0.000007 0.000298 -0.002300 2 C 0.000512 0.009026 0.001101 0.006510 -0.012810 0.001875 3 H 0.000041 0.000206 0.000103 0.000652 -0.001208 0.000555 4 H -0.000012 0.001566 -0.000183 -0.000936 0.001392 0.001290 5 C 0.000535 -0.023330 0.000192 0.000606 0.007164 -0.007293 6 C 0.001249 0.019411 0.004472 0.007335 -0.005319 0.001797 7 H 0.001259 0.004709 0.000600 0.003774 -0.002334 -0.000607 8 H -0.001650 -0.001887 -0.000111 -0.002900 0.001820 0.004138 9 C -0.029780 -0.033029 -0.008029 -0.037968 0.023361 0.000683 10 C 0.018912 0.003909 0.000186 0.005037 -0.002314 -0.000325 11 H 0.002029 -0.000263 -0.000037 -0.000003 -0.000002 -0.000056 12 H -0.004933 -0.000772 0.000030 -0.000585 0.000099 0.000086 13 H 0.015789 0.001218 -0.000092 0.001076 -0.000159 -0.000091 14 C 0.001218 0.042661 -0.000507 0.008698 -0.015018 0.000377 15 H -0.000092 -0.000507 0.002258 0.000262 -0.003987 0.000338 16 H 0.001076 0.008698 0.000262 0.006761 -0.012481 -0.000474 17 H -0.000159 -0.015018 -0.003987 -0.012481 0.026532 -0.000509 18 O -0.000091 0.000377 0.000338 -0.000474 -0.000509 -0.000259 19 O 0.000086 0.000641 -0.000022 0.000226 -0.000238 0.000446 20 H -0.000022 -0.000315 0.000018 -0.000264 0.000294 -0.000105 21 O 0.001707 0.003932 0.000454 0.004960 -0.002506 -0.001459 22 H 0.000589 -0.002485 -0.000141 -0.000080 0.000004 0.000270 19 20 21 22 1 H 0.000508 0.000335 0.000224 0.000215 2 C 0.000429 -0.001305 0.001653 -0.000208 3 H -0.000035 -0.000022 0.000035 -0.000113 4 H -0.000380 -0.000421 -0.000023 0.000044 5 C 0.002610 0.000429 -0.001373 -0.002126 6 C 0.000231 0.000429 0.012235 0.017950 7 H 0.000370 -0.000083 0.003124 -0.000273 8 H -0.003521 0.000135 -0.007184 0.002647 9 C -0.002058 0.000500 -0.138058 -0.033280 10 C 0.000286 -0.000155 0.019288 0.001539 11 H -0.000034 0.000007 0.001650 -0.000358 12 H -0.000130 0.000016 0.001873 0.000391 13 H 0.000086 -0.000022 0.001707 0.000589 14 C 0.000641 -0.000315 0.003932 -0.002485 15 H -0.000022 0.000018 0.000454 -0.000141 16 H 0.000226 -0.000264 0.004960 -0.000080 17 H -0.000238 0.000294 -0.002506 0.000004 18 O 0.000446 -0.000105 -0.001459 0.000270 19 O -0.000975 0.001878 -0.000320 -0.001147 20 H 0.001878 -0.001096 0.000093 0.000229 21 O -0.000320 0.000093 0.202808 0.013596 22 H -0.001147 0.000229 0.013596 -0.018542 Mulliken charges and spin densities: 1 2 1 H 0.273279 -0.002184 2 C -1.550751 -0.002737 3 H 0.203644 -0.001100 4 H 0.277927 -0.000160 5 C 2.369347 0.004850 6 C -0.496785 0.002149 7 H 0.269629 -0.003907 8 H 0.315204 0.046396 9 C 0.446082 0.900661 10 C -1.070629 -0.083673 11 H 0.254150 -0.005828 12 H 0.269967 0.037245 13 H 0.331101 0.008346 14 C -1.346250 0.017601 15 H 0.270903 -0.003170 16 H 0.306622 -0.009802 17 H 0.247200 0.002079 18 O -0.613207 -0.001625 19 O -0.344321 -0.001149 20 H 0.155285 0.000576 21 O -0.772931 0.116712 22 H 0.204534 -0.021281 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.795900 -0.006181 5 C 2.369347 0.004850 6 C 0.088048 0.044639 9 C 0.446082 0.900661 10 C -0.215411 -0.043909 14 C -0.521526 0.006708 18 O -0.613207 -0.001625 19 O -0.189036 -0.000574 21 O -0.568397 0.095431 Electronic spatial extent (au): = 1370.3411 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7949 Y= -1.6268 Z= -0.9193 Tot= 3.3620 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.1882 YY= -55.3755 ZZ= -57.2193 XY= 4.9375 XZ= 1.2594 YZ= -0.1585 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0728 YY= -0.1145 ZZ= -1.9583 XY= 4.9375 XZ= 1.2594 YZ= -0.1585 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.3447 YYY= 13.9963 ZZZ= 3.1873 XYY= 15.5012 XXY= 11.0277 XXZ= -3.4007 XZZ= 3.2849 YZZ= 4.2358 YYZ= -0.0439 XYZ= -0.2139 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1025.0834 YYYY= -418.8583 ZZZZ= -284.1242 XXXY= 55.8883 XXXZ= -3.6696 YYYX= 37.6683 YYYZ= 8.0950 ZZZX= -3.6790 ZZZY= -1.0876 XXYY= -234.0026 XXZZ= -231.2995 YYZZ= -119.9100 XXYZ= -9.4529 YYXZ= 0.1017 ZZXY= 1.9608 N-N= 5.077306185119D+02 E-N=-2.095813789030D+03 KE= 4.589805011567D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00001 -0.04305 -0.01536 -0.01436 2 C(13) -0.00132 -1.48772 -0.53086 -0.49625 3 H(1) 0.00002 0.08912 0.03180 0.02973 4 H(1) -0.00006 -0.28086 -0.10022 -0.09368 5 C(13) 0.01918 21.56747 7.69581 7.19413 6 C(13) -0.00751 -8.44428 -3.01313 -2.81671 7 H(1) 0.00106 4.75962 1.69835 1.58764 8 H(1) 0.01947 87.03663 31.05683 29.03229 9 C(13) 0.11431 128.50382 45.85336 42.86426 10 C(13) -0.01049 -11.79457 -4.20859 -3.93424 11 H(1) 0.00305 13.62334 4.86115 4.54426 12 H(1) 0.02290 102.34279 36.51845 34.13788 13 H(1) 0.00662 29.58411 10.55635 9.86820 14 C(13) 0.00159 1.79100 0.63907 0.59741 15 H(1) -0.00001 -0.02560 -0.00914 -0.00854 16 H(1) 0.00035 1.55643 0.55537 0.51917 17 H(1) 0.00013 0.56925 0.20312 0.18988 18 O(17) -0.00056 0.33865 0.12084 0.11296 19 O(17) 0.00333 -2.01577 -0.71928 -0.67239 20 H(1) 0.00017 0.77604 0.27691 0.25886 21 O(17) 0.01970 -11.93956 -4.26033 -3.98261 22 H(1) -0.00184 -8.24499 -2.94202 -2.75023 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.003162 -0.002123 -0.001039 2 Atom 0.003164 -0.002222 -0.000942 3 Atom 0.001814 -0.000673 -0.001141 4 Atom 0.002552 -0.001402 -0.001151 5 Atom 0.026673 -0.016474 -0.010199 6 Atom 0.023517 -0.017126 -0.006391 7 Atom -0.003273 0.000776 0.002497 8 Atom 0.002836 -0.006596 0.003760 9 Atom -0.502413 0.012615 0.489799 10 Atom 0.017991 -0.011820 -0.006171 11 Atom 0.003049 0.000087 -0.003136 12 Atom 0.006201 -0.006432 0.000231 13 Atom 0.018100 -0.008232 -0.009868 14 Atom 0.009316 -0.006827 -0.002489 15 Atom 0.001582 0.001974 -0.003556 16 Atom 0.004822 -0.006881 0.002059 17 Atom 0.002915 -0.002209 -0.000706 18 Atom 0.010825 -0.005221 -0.005604 19 Atom 0.002262 -0.002090 -0.000172 20 Atom 0.002039 -0.000555 -0.001484 21 Atom -0.335068 0.052221 0.282847 22 Atom 0.018411 -0.001983 -0.016428 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000704 -0.001796 -0.000093 2 Atom -0.000880 -0.001750 -0.000578 3 Atom -0.002122 -0.001412 0.000681 4 Atom -0.000659 -0.000376 -0.000080 5 Atom 0.000413 0.010408 0.000978 6 Atom -0.005835 -0.022963 0.005619 7 Atom -0.009718 -0.009411 0.009553 8 Atom -0.000683 -0.010551 -0.001565 9 Atom -0.075791 0.104138 -0.737318 10 Atom 0.003365 0.013922 0.003012 11 Atom 0.011810 0.008173 0.006400 12 Atom -0.000027 0.009460 -0.001050 13 Atom 0.001194 -0.001405 -0.000659 14 Atom -0.005088 -0.001335 -0.001689 15 Atom -0.005687 0.001693 -0.001404 16 Atom -0.005967 0.010628 -0.004252 17 Atom -0.001710 0.002476 -0.000937 18 Atom 0.004648 0.002909 -0.000890 19 Atom 0.002979 0.001433 -0.000725 20 Atom 0.001897 -0.000244 -0.000086 21 Atom -0.026466 0.049616 -0.533712 22 Atom 0.024240 0.009432 0.001825 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0024 -1.256 -0.448 -0.419 0.2408 0.8881 0.3915 1 H(1) Bbb -0.0015 -0.820 -0.293 -0.273 0.2600 -0.4476 0.8556 Bcc 0.0039 2.076 0.741 0.692 0.9351 -0.1043 -0.3387 Baa -0.0028 -0.382 -0.136 -0.128 0.2650 0.8279 0.4943 2 C(13) Bbb -0.0010 -0.138 -0.049 -0.046 0.2206 -0.5511 0.8048 Bcc 0.0039 0.520 0.186 0.173 0.9387 -0.1043 -0.3287 Baa -0.0019 -1.030 -0.368 -0.344 0.5582 0.7524 0.3496 3 H(1) Bbb -0.0016 -0.865 -0.308 -0.288 0.0750 -0.4655 0.8819 Bcc 0.0036 1.895 0.676 0.632 0.8263 -0.4661 -0.3163 Baa -0.0016 -0.832 -0.297 -0.278 0.1792 0.9216 0.3444 4 H(1) Bbb -0.0011 -0.605 -0.216 -0.202 0.0317 -0.3553 0.9342 Bcc 0.0027 1.437 0.513 0.479 0.9833 -0.1565 -0.0929 Baa -0.0167 -2.237 -0.798 -0.746 0.0425 0.9755 -0.2157 5 C(13) Bbb -0.0127 -1.710 -0.610 -0.570 -0.2512 0.2194 0.9427 Bcc 0.0294 3.947 1.409 1.317 0.9670 0.0141 0.2544 Baa -0.0207 -2.778 -0.991 -0.927 0.2805 -0.6507 0.7056 6 C(13) Bbb -0.0164 -2.199 -0.785 -0.734 0.4108 0.7458 0.5244 Bcc 0.0371 4.977 1.776 1.660 0.8675 -0.1428 -0.4766 Baa -0.0115 -6.131 -2.188 -2.045 0.8429 0.4831 0.2371 7 H(1) Bbb -0.0078 -4.172 -1.489 -1.392 0.1609 -0.6467 0.7456 Bcc 0.0193 10.303 3.676 3.437 -0.5135 0.5903 0.6228 Baa -0.0085 -4.561 -1.627 -1.521 0.5469 0.6318 0.5492 8 H(1) Bbb -0.0053 -2.845 -1.015 -0.949 -0.4750 0.7744 -0.4179 Bcc 0.0139 7.406 2.643 2.470 -0.6894 -0.0323 0.7237 Baa -0.5238 -70.283 -25.079 -23.444 0.0027 0.8088 0.5881 9 C(13) Bbb -0.5132 -68.865 -24.573 -22.971 0.9965 0.0469 -0.0690 Bcc 1.0369 139.148 49.651 46.415 0.0834 -0.5862 0.8058 Baa -0.0138 -1.847 -0.659 -0.616 -0.2345 -0.6764 0.6983 10 C(13) Bbb -0.0111 -1.488 -0.531 -0.496 -0.3630 0.7272 0.5825 Bcc 0.0249 3.335 1.190 1.112 0.9018 0.1169 0.4161 Baa -0.0105 -5.583 -1.992 -1.862 0.7120 -0.6704 -0.2086 11 H(1) Bbb -0.0080 -4.260 -1.520 -1.421 -0.1673 -0.4505 0.8769 Bcc 0.0184 9.843 3.512 3.283 0.6819 0.5895 0.4330 Baa -0.0074 -3.958 -1.412 -1.320 -0.4316 0.6521 0.6233 12 H(1) Bbb -0.0057 -3.062 -1.093 -1.021 0.4065 0.7574 -0.5109 Bcc 0.0132 7.020 2.505 2.342 0.8053 -0.0329 0.5920 Baa -0.0101 -5.406 -1.929 -1.803 0.0343 0.3084 0.9506 13 H(1) Bbb -0.0081 -4.319 -1.541 -1.441 -0.0597 0.9501 -0.3061 Bcc 0.0182 9.725 3.470 3.244 0.9976 0.0463 -0.0510 Baa -0.0089 -1.197 -0.427 -0.399 0.2767 0.9137 0.2975 14 C(13) Bbb -0.0019 -0.257 -0.092 -0.086 -0.0240 -0.3029 0.9527 Bcc 0.0108 1.454 0.519 0.485 0.9606 -0.2708 -0.0619 Baa -0.0042 -2.232 -0.796 -0.744 -0.5707 -0.3587 0.7387 15 H(1) Bbb -0.0037 -1.976 -0.705 -0.659 0.4525 0.6133 0.6474 Bcc 0.0079 4.208 1.501 1.403 -0.6852 0.7037 -0.1877 Baa -0.0094 -5.014 -1.789 -1.672 0.4203 0.9058 -0.0537 16 H(1) Bbb -0.0070 -3.757 -1.341 -1.253 -0.5481 0.3006 0.7805 Bcc 0.0164 8.771 3.130 2.926 0.7232 -0.2986 0.6228 Baa -0.0028 -1.473 -0.526 -0.491 0.2071 0.9600 0.1884 17 H(1) Bbb -0.0020 -1.045 -0.373 -0.349 -0.4714 -0.0708 0.8791 Bcc 0.0047 2.519 0.899 0.840 0.8573 -0.2708 0.4379 Baa -0.0078 0.567 0.202 0.189 -0.2778 0.7120 0.6448 18 O(17) Bbb -0.0046 0.333 0.119 0.111 0.0566 -0.6580 0.7509 Bcc 0.0124 -0.901 -0.321 -0.300 0.9590 0.2451 0.1425 Baa -0.0040 0.293 0.105 0.098 -0.4630 0.8245 0.3254 19 O(17) Bbb 0.0000 -0.003 -0.001 -0.001 -0.0607 -0.3957 0.9164 Bcc 0.0040 -0.290 -0.103 -0.097 0.8843 0.4046 0.2333 Baa -0.0016 -0.841 -0.300 -0.280 -0.4403 0.7821 -0.4409 20 H(1) Bbb -0.0015 -0.789 -0.282 -0.263 -0.1612 0.4142 0.8958 Bcc 0.0031 1.630 0.582 0.544 0.8832 0.4655 -0.0563 Baa -0.3811 27.574 9.839 9.198 -0.2374 0.7484 0.6193 21 O(17) Bbb -0.3354 24.268 8.660 8.095 0.9700 0.2171 0.1095 Bcc 0.7165 -51.843 -18.499 -17.293 0.0525 -0.6268 0.7774 Baa -0.0217 -11.555 -4.123 -3.854 -0.4864 0.5352 0.6906 22 H(1) Bbb -0.0144 -7.663 -2.734 -2.556 0.2805 -0.6529 0.7036 Bcc 0.0360 19.218 6.857 6.410 0.8275 0.5359 0.1675 --------------------------------------------------------------------------------- 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 0.000718017 -0.001765724 -0.003175297 2 6 0.000783501 0.000070699 -0.000552958 3 1 0.000124786 0.003600055 -0.001449006 4 1 0.003689775 0.000105399 0.001546344 5 6 -0.000303082 0.004650776 -0.002808160 6 6 -0.001155133 -0.000490330 -0.000407287 7 1 -0.000580727 0.003139471 -0.001720633 8 1 0.000755360 -0.002195861 -0.003475253 9 6 -0.000588788 0.007214425 -0.000268230 10 6 0.000128423 -0.000189418 0.000497638 11 1 -0.000722164 0.003719417 -0.001156033 12 1 -0.002026858 -0.002207620 -0.003595663 13 1 -0.003162917 -0.000595653 0.002467310 14 6 0.000183995 -0.000041962 0.001771034 15 1 -0.000822245 0.003748234 -0.000467643 16 1 -0.002168832 -0.000370831 0.002617974 17 1 0.003129483 0.000366116 0.002268494 18 8 -0.001569443 0.003576909 0.015361895 19 8 -0.007860413 -0.008880893 -0.014383942 20 1 0.011039296 -0.003812216 0.002267987 21 8 -0.009545072 -0.005819406 0.001958585 22 1 0.009953038 -0.003821586 0.002702843 ------------------------------------------------------------------- Cartesian Forces: Max 0.015361895 RMS 0.004351124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017779644 RMS 0.003469037 Search for a local minimum. Step number 1 out of a maximum of 112 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 0.00334 0.00374 0.00470 0.00703 Eigenvalues --- 0.00794 0.00854 0.01638 0.01964 0.03735 Eigenvalues --- 0.03981 0.05382 0.05482 0.05516 0.05696 Eigenvalues --- 0.05733 0.05793 0.06980 0.07173 0.07299 Eigenvalues --- 0.09806 0.13168 0.15949 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16873 Eigenvalues --- 0.21573 0.21999 0.23195 0.25000 0.27868 Eigenvalues --- 0.29180 0.29461 0.31880 0.32911 0.32979 Eigenvalues --- 0.33088 0.34011 0.34079 0.34096 0.34142 Eigenvalues --- 0.34153 0.34178 0.34227 0.34373 0.34408 Eigenvalues --- 0.35994 0.36667 0.49212 0.52173 0.52554 RFO step: Lambda=-3.49881441D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04570321 RMS(Int)= 0.00139635 Iteration 2 RMS(Cart)= 0.00141283 RMS(Int)= 0.00000911 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000909 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000909 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06705 -0.00366 0.00000 -0.01053 -0.01053 2.05652 R2 2.07073 -0.00382 0.00000 -0.01106 -0.01106 2.05967 R3 2.07197 -0.00396 0.00000 -0.01149 -0.01149 2.06048 R4 2.89051 -0.00674 0.00000 -0.02259 -0.02259 2.86792 R5 2.92429 -0.00753 0.00000 -0.02670 -0.02670 2.89759 R6 2.89629 -0.00716 0.00000 -0.02425 -0.02425 2.87204 R7 2.77391 -0.00979 0.00000 -0.02692 -0.02692 2.74698 R8 2.07312 -0.00361 0.00000 -0.01051 -0.01051 2.06261 R9 2.09089 -0.00415 0.00000 -0.01245 -0.01245 2.07844 R10 2.84364 -0.00664 0.00000 -0.02062 -0.02062 2.82303 R11 2.82197 -0.00604 0.00000 -0.01807 -0.01807 2.80391 R12 2.60669 -0.01071 0.00000 -0.02160 -0.02160 2.58509 R13 2.07092 -0.00392 0.00000 -0.01136 -0.01136 2.05955 R14 2.09209 -0.00461 0.00000 -0.01386 -0.01386 2.07822 R15 2.07168 -0.00401 0.00000 -0.01164 -0.01164 2.06004 R16 2.07030 -0.00382 0.00000 -0.01107 -0.01107 2.05923 R17 2.06646 -0.00329 0.00000 -0.00946 -0.00946 2.05701 R18 2.06949 -0.00384 0.00000 -0.01112 -0.01112 2.05837 R19 2.76351 -0.01778 0.00000 -0.04803 -0.04803 2.71548 R20 1.84073 -0.01188 0.00000 -0.02245 -0.02245 1.81828 R21 1.84434 -0.01092 0.00000 -0.02078 -0.02078 1.82356 A1 1.88676 0.00067 0.00000 0.00391 0.00390 1.89067 A2 1.90104 0.00059 0.00000 0.00347 0.00347 1.90450 A3 1.94295 -0.00057 0.00000 -0.00366 -0.00366 1.93929 A4 1.88514 0.00071 0.00000 0.00469 0.00468 1.88982 A5 1.91801 -0.00076 0.00000 -0.00454 -0.00455 1.91346 A6 1.92851 -0.00057 0.00000 -0.00340 -0.00341 1.92510 A7 1.94471 -0.00013 0.00000 -0.00325 -0.00325 1.94146 A8 1.94135 0.00070 0.00000 0.00300 0.00297 1.94432 A9 1.92240 -0.00048 0.00000 -0.00157 -0.00158 1.92082 A10 1.96366 -0.00089 0.00000 -0.00683 -0.00684 1.95682 A11 1.91202 0.00053 0.00000 0.00452 0.00453 1.91655 A12 1.77232 0.00030 0.00000 0.00498 0.00499 1.77731 A13 1.87930 0.00049 0.00000 0.00075 0.00073 1.88003 A14 1.87439 0.00065 0.00000 0.00359 0.00359 1.87798 A15 2.02204 -0.00195 0.00000 -0.01016 -0.01017 2.01188 A16 1.85441 -0.00001 0.00000 0.00534 0.00533 1.85975 A17 1.89421 0.00042 0.00000 -0.00056 -0.00058 1.89363 A18 1.93179 0.00054 0.00000 0.00230 0.00230 1.93409 A19 2.10542 -0.00089 0.00000 -0.00187 -0.00190 2.10352 A20 2.05018 -0.00023 0.00000 0.00094 0.00092 2.05110 A21 1.96274 0.00119 0.00000 0.00739 0.00738 1.97012 A22 1.94027 -0.00054 0.00000 -0.00358 -0.00359 1.93668 A23 1.95590 -0.00089 0.00000 -0.00551 -0.00552 1.95038 A24 1.92926 -0.00047 0.00000 -0.00253 -0.00253 1.92673 A25 1.87640 0.00066 0.00000 0.00346 0.00345 1.87985 A26 1.89277 0.00055 0.00000 0.00347 0.00347 1.89624 A27 1.86624 0.00080 0.00000 0.00542 0.00542 1.87165 A28 1.90646 -0.00049 0.00000 -0.00281 -0.00282 1.90365 A29 1.94348 -0.00115 0.00000 -0.00745 -0.00747 1.93601 A30 1.93119 -0.00042 0.00000 -0.00234 -0.00235 1.92884 A31 1.88293 0.00077 0.00000 0.00426 0.00425 1.88718 A32 1.89414 0.00057 0.00000 0.00435 0.00435 1.89850 A33 1.90437 0.00079 0.00000 0.00445 0.00443 1.90880 A34 1.91560 -0.00337 0.00000 -0.01329 -0.01329 1.90231 A35 1.74510 -0.00084 0.00000 -0.00516 -0.00516 1.73994 A36 1.89686 -0.00249 0.00000 -0.01524 -0.01524 1.88162 D1 0.94371 0.00032 0.00000 0.00244 0.00245 0.94616 D2 -3.13312 -0.00042 0.00000 -0.00679 -0.00679 -3.13991 D3 -1.18198 0.00006 0.00000 -0.00002 -0.00002 -1.18200 D4 -1.14607 0.00035 0.00000 0.00287 0.00288 -1.14319 D5 1.06029 -0.00039 0.00000 -0.00636 -0.00636 1.05392 D6 3.01143 0.00008 0.00000 0.00041 0.00041 3.01184 D7 3.05847 0.00030 0.00000 0.00206 0.00207 3.06053 D8 -1.01836 -0.00044 0.00000 -0.00717 -0.00717 -1.02553 D9 0.93278 0.00004 0.00000 -0.00040 -0.00040 0.93238 D10 0.99271 0.00028 0.00000 -0.02774 -0.02773 0.96498 D11 -0.99792 -0.00026 0.00000 -0.03603 -0.03603 -1.03395 D12 3.11632 -0.00011 0.00000 -0.03473 -0.03471 3.08161 D13 -1.20135 0.00014 0.00000 -0.02382 -0.02384 -1.22519 D14 3.09121 -0.00040 0.00000 -0.03212 -0.03214 3.05907 D15 0.92227 -0.00025 0.00000 -0.03082 -0.03082 0.89144 D16 3.12439 -0.00004 0.00000 -0.02878 -0.02878 3.09561 D17 1.13377 -0.00058 0.00000 -0.03708 -0.03708 1.09669 D18 -1.03518 -0.00043 0.00000 -0.03577 -0.03577 -1.07094 D19 -1.13635 0.00000 0.00000 0.00097 0.00098 -1.13537 D20 3.06898 0.00007 0.00000 0.00209 0.00209 3.07107 D21 0.94779 0.00013 0.00000 0.00313 0.00314 0.95093 D22 1.05953 -0.00031 0.00000 -0.00630 -0.00630 1.05323 D23 -1.01833 -0.00024 0.00000 -0.00519 -0.00518 -1.02351 D24 -3.13951 -0.00018 0.00000 -0.00414 -0.00414 3.13953 D25 3.10200 0.00009 0.00000 -0.00120 -0.00121 3.10080 D26 1.02415 0.00016 0.00000 -0.00008 -0.00009 1.02406 D27 -1.09704 0.00022 0.00000 0.00096 0.00095 -1.09609 D28 1.01929 -0.00013 0.00000 0.01165 0.01166 1.03095 D29 -1.12568 -0.00001 0.00000 0.01374 0.01375 -1.11192 D30 3.07784 0.00063 0.00000 0.01703 0.01701 3.09485 D31 -2.76429 0.00025 0.00000 0.00064 0.00062 -2.76367 D32 1.00710 -0.00027 0.00000 -0.01300 -0.01300 0.99410 D33 -0.64865 -0.00013 0.00000 -0.00577 -0.00578 -0.65443 D34 3.12275 -0.00065 0.00000 -0.01941 -0.01940 3.10335 D35 1.37998 0.00041 0.00000 0.00163 0.00162 1.38160 D36 -1.13181 -0.00011 0.00000 -0.01201 -0.01200 -1.14381 D37 0.83611 -0.00010 0.00000 -0.00743 -0.00743 0.82868 D38 -1.26419 0.00003 0.00000 -0.00558 -0.00559 -1.26978 D39 2.93914 -0.00008 0.00000 -0.00711 -0.00712 2.93202 D40 -2.90649 -0.00003 0.00000 0.00364 0.00365 -2.90284 D41 1.27640 0.00011 0.00000 0.00549 0.00549 1.28188 D42 -0.80346 -0.00001 0.00000 0.00396 0.00396 -0.79950 D43 -0.45688 -0.00011 0.00000 0.00426 0.00428 -0.45260 D44 -3.01804 0.00009 0.00000 -0.00528 -0.00530 -3.02334 D45 -2.05620 0.00093 0.00000 0.11307 0.11307 -1.94313 Item Value Threshold Converged? Maximum Force 0.017780 0.000450 NO RMS Force 0.003469 0.000300 NO Maximum Displacement 0.214957 0.001800 NO RMS Displacement 0.045577 0.001200 NO Predicted change in Energy=-1.807871D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.140068 -0.308938 1.727672 2 6 0 -2.057780 -0.929540 0.837502 3 1 0 -1.901856 -1.961318 1.152251 4 1 0 -2.993361 -0.879828 0.279738 5 6 0 -0.899851 -0.482241 -0.035621 6 6 0 0.409759 -0.434028 0.760447 7 1 0 0.562240 -1.417352 1.208958 8 1 0 0.267489 0.271231 1.592352 9 6 0 1.625567 -0.081159 -0.032631 10 6 0 2.977109 -0.451171 0.455204 11 1 0 3.004183 -1.492236 0.776552 12 1 0 3.286776 0.170302 1.308035 13 1 0 3.717127 -0.310263 -0.332760 14 6 0 -0.780354 -1.343348 -1.282238 15 1 0 -0.525568 -2.361361 -0.988692 16 1 0 0.006404 -0.972677 -1.936833 17 1 0 -1.724075 -1.361019 -1.825868 18 8 0 -1.179916 0.826440 -0.603063 19 8 0 -1.386520 1.764959 0.465291 20 1 0 -2.326642 1.935416 0.351600 21 8 0 1.612677 1.104024 -0.715652 22 1 0 0.692666 1.326245 -0.903787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088266 0.000000 3 H 1.765847 1.089929 0.000000 4 H 1.774975 1.090359 1.766999 0.000000 5 C 2.162724 1.517636 2.145397 2.154138 0.000000 6 C 2.729979 2.517979 2.798158 3.465695 1.533339 7 H 2.966499 2.690808 2.524061 3.714119 2.135678 8 H 2.480169 2.723698 3.143887 3.698788 2.140257 9 C 4.162999 3.878650 4.169132 4.697866 2.557071 10 C 5.274932 5.071991 5.154679 5.988409 3.908029 11 H 5.363594 5.093507 4.942713 6.049165 4.113538 12 H 5.464102 5.476800 5.611593 6.449829 4.445118 13 H 6.209035 5.924742 6.041872 6.762411 4.629725 14 C 3.460980 2.509253 2.750708 2.748094 1.519816 15 H 3.767981 2.780785 2.576401 3.145450 2.139982 16 H 4.298428 3.458272 3.763151 3.731005 2.162506 17 H 3.729285 2.718652 3.043215 2.505236 2.157911 18 O 2.764652 2.435023 3.372525 2.641831 1.453641 19 O 2.542143 2.801688 3.823954 3.100204 2.353224 20 H 2.639225 2.918281 4.000753 2.894007 2.833855 21 O 4.695678 4.474363 5.023677 5.112930 3.048192 22 H 4.197950 3.960506 4.665503 4.455815 2.561336 6 7 8 9 10 6 C 0.000000 7 H 1.091484 0.000000 8 H 1.099862 1.756468 0.000000 9 C 1.493881 2.111307 2.146887 0.000000 10 C 2.585489 2.707996 3.026055 1.483764 0.000000 11 H 2.801981 2.481062 3.356313 2.132251 1.089869 12 H 2.990367 3.154926 3.034323 2.149473 1.099747 13 H 3.485557 3.681827 3.993018 2.125368 1.090124 14 C 2.532942 2.830918 3.459496 2.990501 4.234762 15 H 2.765671 2.627574 3.771109 3.277309 4.242924 16 H 2.779957 3.225320 3.751083 2.653767 3.849532 17 H 3.478733 3.800076 4.279579 4.009220 5.303983 18 O 2.444383 3.369441 2.687580 3.003309 4.475832 19 O 2.854694 3.804971 2.497446 3.567736 4.894138 20 H 3.642707 4.507966 3.322423 4.453557 5.816898 21 O 2.447752 3.341389 2.798206 1.367971 2.377227 22 H 2.438909 3.465260 2.743090 1.900001 3.197615 11 12 13 14 15 11 H 0.000000 12 H 1.768153 0.000000 13 H 1.770853 1.763052 0.000000 14 C 4.310859 5.053929 4.711275 0.000000 15 H 4.041114 5.120375 4.757910 1.089695 0.000000 16 H 4.076650 4.753568 4.096499 1.088522 1.763635 17 H 5.398725 6.105319 5.739350 1.089245 1.771430 18 O 4.978582 4.902464 5.034500 2.308443 3.277035 19 O 5.475808 5.009276 5.566924 3.617024 4.458903 20 H 6.351935 5.961616 6.483716 3.976270 4.847942 21 O 3.302049 2.787428 2.564279 3.469474 4.081119 22 H 4.013786 3.599690 3.485913 3.072416 3.884551 16 17 18 19 20 16 H 0.000000 17 H 1.776986 0.000000 18 O 2.534388 2.564438 0.000000 19 O 3.899369 3.890384 1.436969 0.000000 20 H 4.374589 3.996365 1.859083 0.962191 0.000000 21 O 2.895528 4.294524 2.808613 3.290386 4.165150 22 H 2.612122 3.729915 1.961327 2.527817 3.326155 21 22 21 O 0.000000 22 H 0.964985 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.147982 -0.338690 -1.713694 2 6 0 2.052286 -0.954558 -0.821578 3 1 0 1.886919 -1.985824 -1.133170 4 1 0 2.984353 -0.913084 -0.257298 5 6 0 0.893286 -0.490499 0.041318 6 6 0 -0.409959 -0.430827 -0.764360 7 1 0 -0.570376 -1.414246 -1.209883 8 1 0 -0.253743 0.269259 -1.598130 9 6 0 -1.627331 -0.060874 0.018468 10 6 0 -2.979458 -0.417620 -0.477557 11 1 0 -3.016044 -1.459659 -0.794779 12 1 0 -3.275939 0.203713 -1.335163 13 1 0 -3.723451 -0.265021 0.304464 14 6 0 0.755103 -1.344929 1.290596 15 1 0 0.490888 -2.361223 0.999437 16 1 0 -0.032063 -0.962617 1.937964 17 1 0 1.694647 -1.370986 1.841080 18 8 0 1.184116 0.817312 0.605341 19 8 0 1.409001 1.748913 -0.465372 20 1 0 2.350159 1.909197 -0.345616 21 8 0 -1.605881 1.126960 0.696653 22 1 0 -0.684778 1.339545 0.890492 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3233196 1.1528354 0.9985614 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 512.8835970426 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 512.8693149299 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.64D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-p001.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.001425 0.002636 0.004396 Ang= 0.61 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7542 S= 0.5021 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.037072383 A.U. after 13 cycles NFock= 13 Conv=0.44D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5020 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7541, 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 -0.000032582 -0.000356887 0.000307481 2 6 -0.000612019 -0.000751665 0.000285952 3 1 -0.000295376 0.000198728 0.000098368 4 1 -0.000288388 -0.000134484 0.000072562 5 6 -0.000308212 0.001264793 -0.002949212 6 6 0.000477358 -0.000896691 0.000345863 7 1 -0.000051584 0.000201760 0.000109044 8 1 0.000268266 -0.000171374 0.000102580 9 6 0.001768005 0.001726760 0.000256964 10 6 0.000189122 -0.000561777 -0.000005092 11 1 0.000092515 0.000059502 0.000046284 12 1 0.000106923 0.000002427 0.000083909 13 1 0.000161731 -0.000066405 0.000069917 14 6 0.000024974 -0.001328176 0.000136581 15 1 0.000058540 0.000002317 -0.000439062 16 1 -0.000194558 -0.000277848 -0.000150563 17 1 0.000005153 -0.000136848 -0.000180254 18 8 0.001051719 0.001676974 0.006761394 19 8 -0.001902385 -0.001937010 -0.006586857 20 1 0.000415127 0.001632925 0.001917289 21 8 -0.001531296 -0.001666565 0.000168263 22 1 0.000596968 0.001519544 -0.000451412 ------------------------------------------------------------------- Cartesian Forces: Max 0.006761394 RMS 0.001440156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006871067 RMS 0.001041456 Search for a local minimum. Step number 2 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.66D-03 DEPred=-1.81D-03 R= 9.18D-01 TightC=F SS= 1.41D+00 RLast= 1.83D-01 DXNew= 5.0454D-01 5.4856D-01 Trust test= 9.18D-01 RLast= 1.83D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00334 0.00374 0.00486 0.00706 Eigenvalues --- 0.00794 0.00854 0.01603 0.01965 0.03798 Eigenvalues --- 0.03996 0.05418 0.05535 0.05556 0.05737 Eigenvalues --- 0.05768 0.05781 0.06930 0.07226 0.07333 Eigenvalues --- 0.09707 0.13100 0.15569 0.15951 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16580 0.16830 Eigenvalues --- 0.21679 0.22089 0.23052 0.24006 0.28211 Eigenvalues --- 0.29315 0.30215 0.32031 0.32938 0.32981 Eigenvalues --- 0.33314 0.34014 0.34072 0.34103 0.34143 Eigenvalues --- 0.34169 0.34208 0.34332 0.34384 0.34723 Eigenvalues --- 0.35150 0.38054 0.49389 0.52184 0.52438 RFO step: Lambda=-4.92728944D-04 EMin= 2.36229219D-03 Quartic linear search produced a step of -0.06323. Iteration 1 RMS(Cart)= 0.02431975 RMS(Int)= 0.00021687 Iteration 2 RMS(Cart)= 0.00037394 RMS(Int)= 0.00000787 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000787 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05652 0.00005 0.00067 -0.00212 -0.00145 2.05507 R2 2.05967 -0.00020 0.00070 -0.00292 -0.00222 2.05744 R3 2.06048 0.00020 0.00073 -0.00190 -0.00118 2.05930 R4 2.86792 0.00169 0.00143 0.00050 0.00193 2.86985 R5 2.89759 0.00216 0.00169 0.00151 0.00319 2.90078 R6 2.87204 0.00150 0.00153 -0.00040 0.00113 2.87317 R7 2.74698 0.00050 0.00170 -0.00446 -0.00276 2.74423 R8 2.06261 -0.00014 0.00066 -0.00265 -0.00199 2.06062 R9 2.07844 -0.00007 0.00079 -0.00286 -0.00207 2.07637 R10 2.82303 0.00128 0.00130 -0.00067 0.00063 2.82366 R11 2.80391 0.00071 0.00114 -0.00188 -0.00073 2.80317 R12 2.58509 0.00002 0.00137 -0.00458 -0.00321 2.58188 R13 2.05955 -0.00004 0.00072 -0.00255 -0.00183 2.05772 R14 2.07822 0.00010 0.00088 -0.00270 -0.00182 2.07640 R15 2.06004 0.00005 0.00074 -0.00236 -0.00162 2.05841 R16 2.05923 -0.00011 0.00070 -0.00266 -0.00196 2.05726 R17 2.05701 -0.00015 0.00060 -0.00242 -0.00182 2.05518 R18 2.05837 0.00009 0.00070 -0.00214 -0.00144 2.05693 R19 2.71548 -0.00346 0.00304 -0.01912 -0.01608 2.69940 R20 1.81828 -0.00034 0.00142 -0.00541 -0.00399 1.81429 R21 1.82356 -0.00013 0.00131 -0.00468 -0.00336 1.82019 A1 1.89067 -0.00041 -0.00025 -0.00249 -0.00273 1.88794 A2 1.90450 -0.00018 -0.00022 0.00084 0.00062 1.90512 A3 1.93929 0.00033 0.00023 0.00129 0.00152 1.94080 A4 1.88982 -0.00030 -0.00030 -0.00101 -0.00131 1.88851 A5 1.91346 0.00027 0.00029 -0.00002 0.00027 1.91373 A6 1.92510 0.00026 0.00022 0.00127 0.00148 1.92658 A7 1.94146 0.00004 0.00021 -0.00281 -0.00263 1.93883 A8 1.94432 -0.00061 -0.00019 -0.00595 -0.00616 1.93816 A9 1.92082 0.00016 0.00010 0.00233 0.00244 1.92327 A10 1.95682 0.00015 0.00043 -0.00242 -0.00202 1.95480 A11 1.91655 -0.00001 -0.00029 0.00446 0.00418 1.92073 A12 1.77731 0.00029 -0.00032 0.00536 0.00505 1.78236 A13 1.88003 -0.00064 -0.00005 -0.00275 -0.00280 1.87723 A14 1.87798 -0.00014 -0.00023 0.00220 0.00197 1.87995 A15 2.01188 0.00172 0.00064 0.00616 0.00680 2.01868 A16 1.85975 0.00008 -0.00034 -0.00224 -0.00258 1.85717 A17 1.89363 -0.00035 0.00004 -0.00115 -0.00111 1.89252 A18 1.93409 -0.00078 -0.00015 -0.00285 -0.00301 1.93108 A19 2.10352 -0.00054 0.00012 -0.00081 -0.00072 2.10281 A20 2.05110 0.00057 -0.00006 0.00460 0.00452 2.05562 A21 1.97012 0.00004 -0.00047 0.00371 0.00322 1.97334 A22 1.93668 0.00008 0.00023 -0.00036 -0.00014 1.93655 A23 1.95038 0.00006 0.00035 -0.00089 -0.00054 1.94984 A24 1.92673 0.00023 0.00016 0.00091 0.00107 1.92779 A25 1.87985 -0.00012 -0.00022 -0.00020 -0.00042 1.87943 A26 1.89624 -0.00014 -0.00022 0.00006 -0.00016 1.89608 A27 1.87165 -0.00013 -0.00034 0.00051 0.00017 1.87182 A28 1.90365 0.00051 0.00018 0.00254 0.00271 1.90636 A29 1.93601 0.00034 0.00047 0.00031 0.00078 1.93680 A30 1.92884 0.00012 0.00015 0.00011 0.00026 1.92910 A31 1.88718 -0.00040 -0.00027 -0.00125 -0.00152 1.88566 A32 1.89850 -0.00030 -0.00028 -0.00065 -0.00093 1.89757 A33 1.90880 -0.00029 -0.00028 -0.00110 -0.00138 1.90742 A34 1.90231 0.00687 0.00084 0.02285 0.02369 1.92600 A35 1.73994 0.00459 0.00033 0.02570 0.02603 1.76596 A36 1.88162 0.00302 0.00096 0.01434 0.01530 1.89692 D1 0.94616 -0.00004 -0.00015 -0.01055 -0.01072 0.93544 D2 -3.13991 -0.00028 0.00043 -0.02043 -0.01999 3.12328 D3 -1.18200 -0.00017 0.00000 -0.01592 -0.01592 -1.19791 D4 -1.14319 0.00009 -0.00018 -0.00826 -0.00845 -1.15164 D5 1.05392 -0.00014 0.00040 -0.01814 -0.01773 1.03620 D6 3.01184 -0.00004 -0.00003 -0.01362 -0.01365 2.99819 D7 3.06053 0.00013 -0.00013 -0.00778 -0.00792 3.05262 D8 -1.02553 -0.00010 0.00045 -0.01766 -0.01719 -1.04273 D9 0.93238 0.00000 0.00003 -0.01314 -0.01312 0.91926 D10 0.96498 -0.00038 0.00175 0.00827 0.01002 0.97500 D11 -1.03395 -0.00009 0.00228 0.01113 0.01341 -1.02053 D12 3.08161 -0.00017 0.00219 0.00880 0.01098 3.09260 D13 -1.22519 0.00027 0.00151 0.02018 0.02169 -1.20349 D14 3.05907 0.00057 0.00203 0.02305 0.02509 3.08416 D15 0.89144 0.00049 0.00195 0.02071 0.02266 0.91410 D16 3.09561 -0.00016 0.00182 0.01239 0.01421 3.10983 D17 1.09669 0.00014 0.00234 0.01526 0.01761 1.11429 D18 -1.07094 0.00006 0.00226 0.01292 0.01518 -1.05576 D19 -1.13537 0.00010 -0.00006 -0.00331 -0.00338 -1.13875 D20 3.07107 0.00007 -0.00013 -0.00356 -0.00370 3.06738 D21 0.95093 0.00012 -0.00020 -0.00245 -0.00266 0.94827 D22 1.05323 -0.00020 0.00040 -0.01351 -0.01311 1.04012 D23 -1.02351 -0.00023 0.00033 -0.01376 -0.01343 -1.03694 D24 3.13953 -0.00018 0.00026 -0.01266 -0.01239 3.12714 D25 3.10080 0.00002 0.00008 -0.00635 -0.00627 3.09453 D26 1.02406 -0.00001 0.00001 -0.00659 -0.00659 1.01747 D27 -1.09609 0.00004 -0.00006 -0.00549 -0.00555 -1.10163 D28 1.03095 0.00022 -0.00074 0.00661 0.00587 1.03682 D29 -1.11192 0.00007 -0.00087 0.00561 0.00474 -1.10718 D30 3.09485 -0.00025 -0.00108 0.00360 0.00253 3.09738 D31 -2.76367 0.00036 -0.00004 0.02478 0.02474 -2.73893 D32 0.99410 0.00021 0.00082 0.01036 0.01118 1.00528 D33 -0.65443 0.00043 0.00037 0.02449 0.02486 -0.62957 D34 3.10335 0.00028 0.00123 0.01008 0.01130 3.11465 D35 1.38160 -0.00013 -0.00010 0.01949 0.01940 1.40100 D36 -1.14381 -0.00028 0.00076 0.00508 0.00584 -1.13797 D37 0.82868 -0.00021 0.00047 -0.00946 -0.00899 0.81970 D38 -1.26978 -0.00015 0.00035 -0.00836 -0.00800 -1.27778 D39 2.93202 -0.00018 0.00045 -0.00902 -0.00857 2.92345 D40 -2.90284 0.00012 -0.00023 0.00473 0.00449 -2.89834 D41 1.28188 0.00018 -0.00035 0.00583 0.00548 1.28737 D42 -0.79950 0.00015 -0.00025 0.00516 0.00491 -0.79459 D43 -0.45260 0.00025 -0.00027 0.01916 0.01891 -0.43369 D44 -3.02334 0.00033 0.00034 0.00740 0.00772 -3.01562 D45 -1.94313 -0.00023 -0.00715 -0.00650 -0.01365 -1.95677 Item Value Threshold Converged? Maximum Force 0.006871 0.000450 NO RMS Force 0.001041 0.000300 NO Maximum Displacement 0.104991 0.001800 NO RMS Displacement 0.024348 0.001200 NO Predicted change in Energy=-2.583188D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.131057 -0.323450 1.736735 2 6 0 -2.055716 -0.935524 0.841002 3 1 0 -1.899887 -1.968486 1.147738 4 1 0 -2.994985 -0.881703 0.291090 5 6 0 -0.901941 -0.484026 -0.037223 6 6 0 0.410152 -0.432878 0.757829 7 1 0 0.568356 -1.419106 1.195290 8 1 0 0.264978 0.259812 1.598300 9 6 0 1.627472 -0.062729 -0.025625 10 6 0 2.976483 -0.456420 0.449331 11 1 0 2.994486 -1.503904 0.746244 12 1 0 3.293197 0.141399 1.315143 13 1 0 3.715892 -0.304433 -0.335955 14 6 0 -0.783824 -1.358064 -1.275676 15 1 0 -0.518764 -2.370531 -0.975965 16 1 0 -0.005814 -0.988855 -1.939878 17 1 0 -1.730121 -1.389079 -1.812663 18 8 0 -1.188124 0.819367 -0.610022 19 8 0 -1.393708 1.782462 0.424717 20 1 0 -2.328672 1.973066 0.318584 21 8 0 1.620440 1.133415 -0.685843 22 1 0 0.707161 1.381804 -0.864695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087497 0.000000 3 H 1.762527 1.088752 0.000000 4 H 1.774235 1.089737 1.764706 0.000000 5 C 2.164125 1.518659 2.145612 2.155637 0.000000 6 C 2.725432 2.517951 2.801143 3.466158 1.535029 7 H 2.963183 2.691677 2.529091 3.715344 2.134300 8 H 2.469887 2.718078 3.139261 3.693131 2.142413 9 C 4.159379 3.883129 4.177434 4.705119 2.564285 10 C 5.268971 5.070106 5.152970 5.988684 3.908922 11 H 5.352171 5.082969 4.932740 6.038880 4.103184 12 H 5.460435 5.476809 5.607830 6.452647 4.451880 13 H 6.203485 5.924100 6.042135 6.764784 4.630970 14 C 3.458335 2.505309 2.736996 2.751528 1.520414 15 H 3.761485 2.778998 2.565006 3.154950 2.141719 16 H 4.298477 3.455175 3.752408 3.731467 2.162867 17 H 3.727538 2.711763 3.021342 2.506609 2.158052 18 O 2.775324 2.436766 3.371714 2.640150 1.452182 19 O 2.588424 2.828250 3.853387 3.111225 2.364782 20 H 2.706324 2.967713 4.050579 2.931626 2.863470 21 O 4.697347 4.486189 5.037511 5.130034 3.065817 22 H 4.210797 3.989098 4.697982 4.490567 2.599085 6 7 8 9 10 6 C 0.000000 7 H 1.090433 0.000000 8 H 1.098766 1.753060 0.000000 9 C 1.494215 2.110004 2.144191 0.000000 10 C 2.584913 2.698573 3.030739 1.483376 0.000000 11 H 2.797501 2.468794 3.359599 2.131077 1.088900 12 H 2.992046 3.142340 3.043733 2.148014 1.098784 13 H 3.484362 3.673444 3.996064 2.125141 1.089266 14 C 2.533119 2.817409 3.460816 3.009132 4.234209 15 H 2.761055 2.607947 3.762950 3.291721 4.232262 16 H 2.785635 3.216219 3.761808 2.681361 3.858225 17 H 3.478867 3.785721 4.281814 4.028169 5.304582 18 O 2.448188 3.369738 2.702091 3.007856 4.482612 19 O 2.876215 3.833212 2.539095 3.568623 4.910374 20 H 3.671875 4.546231 3.361537 4.462513 5.836451 21 O 2.449951 3.340794 2.796028 1.366272 2.378034 22 H 2.452319 3.479641 2.742396 1.907272 3.202429 11 12 13 14 15 11 H 0.000000 12 H 1.766323 0.000000 13 H 1.769268 1.761694 0.000000 14 C 4.287780 5.057948 4.716001 0.000000 15 H 4.007490 5.107838 4.755069 1.088656 0.000000 16 H 4.059843 4.770336 4.110000 1.087557 1.761043 17 H 5.374300 6.112222 5.745971 1.088483 1.769378 18 O 4.973055 4.924240 5.038593 2.312523 3.279849 19 O 5.491797 5.045099 5.571514 3.623010 4.469316 20 H 6.372458 5.996127 6.492471 4.003080 4.880415 21 O 3.300655 2.790368 2.565297 3.512244 4.115580 22 H 4.019239 3.602482 3.489330 3.146239 3.949087 16 17 18 19 20 16 H 0.000000 17 H 1.774711 0.000000 18 O 2.536936 2.572419 0.000000 19 O 3.898431 3.895858 1.428461 0.000000 20 H 4.389681 4.025480 1.869272 0.960079 0.000000 21 O 2.953191 4.342690 2.827085 3.277148 4.160454 22 H 2.698958 3.810089 1.993314 2.497352 3.311499 21 22 21 O 0.000000 22 H 0.963205 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.130701 -0.369084 -1.730315 2 6 0 2.048131 -0.966842 -0.825596 3 1 0 1.884384 -2.003007 -1.117024 4 1 0 2.986522 -0.912509 -0.274235 5 6 0 0.896113 -0.492467 0.042821 6 6 0 -0.413632 -0.442461 -0.756167 7 1 0 -0.579055 -1.433862 -1.179019 8 1 0 -0.260688 0.236158 -1.606679 9 6 0 -1.629652 -0.050331 0.018564 10 6 0 -2.980789 -0.439930 -0.453713 11 1 0 -3.006860 -1.491614 -0.734756 12 1 0 -3.290450 0.147296 -1.329270 13 1 0 -3.720746 -0.269885 0.327344 14 6 0 0.767771 -1.346591 1.294084 15 1 0 0.494951 -2.361246 1.009098 16 1 0 -0.008683 -0.960872 1.950681 17 1 0 1.712509 -1.377336 1.833824 18 8 0 1.191846 0.817041 0.596503 19 8 0 1.407919 1.762572 -0.452203 20 1 0 2.344193 1.946967 -0.346653 21 8 0 -1.614162 1.155597 0.660591 22 1 0 -0.699259 1.399053 0.837921 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3074072 1.1542308 0.9906917 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 512.2145993487 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 512.2003549236 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.67D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-p001.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.004161 -0.001060 -0.000670 Ang= 0.50 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5021 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.037252405 A.U. after 13 cycles NFock= 13 Conv=0.32D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5021 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7541, 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 -0.000212003 0.000431859 0.000669804 2 6 -0.000159268 0.000093770 0.000231229 3 1 -0.000042265 -0.000571996 0.000297367 4 1 -0.000489870 0.000045576 -0.000216085 5 6 -0.000376294 0.001018570 -0.000307515 6 6 0.000349282 -0.000131567 -0.000285382 7 1 0.000073038 -0.000410333 0.000357047 8 1 -0.000216001 0.000583519 0.000620326 9 6 -0.000305130 0.000037256 -0.000278076 10 6 -0.000153613 -0.000005399 -0.000217982 11 1 0.000043170 -0.000520919 0.000157503 12 1 0.000412346 0.000352253 0.000588955 13 1 0.000547012 0.000053417 -0.000361657 14 6 0.000074013 0.000313605 -0.000167657 15 1 0.000121966 -0.000438119 0.000201320 16 1 0.000392579 0.000221061 -0.000461903 17 1 -0.000460111 -0.000060713 -0.000427149 18 8 0.000392751 0.000363308 -0.000128411 19 8 0.001880518 -0.001395145 0.000145995 20 1 -0.001756212 -0.000013190 -0.000150556 21 8 0.000573434 -0.000018072 0.000214562 22 1 -0.000689343 0.000051258 -0.000481734 ------------------------------------------------------------------- Cartesian Forces: Max 0.001880518 RMS 0.000505256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002695161 RMS 0.000478681 Search for a local minimum. Step number 3 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.80D-04 DEPred=-2.58D-04 R= 6.97D-01 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 8.4853D-01 3.0286D-01 Trust test= 6.97D-01 RLast= 1.01D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00246 0.00333 0.00374 0.00483 0.00738 Eigenvalues --- 0.00809 0.00854 0.01535 0.02017 0.03761 Eigenvalues --- 0.04218 0.05401 0.05528 0.05544 0.05706 Eigenvalues --- 0.05733 0.05748 0.06910 0.07230 0.07326 Eigenvalues --- 0.09777 0.13179 0.14835 0.15970 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16102 0.16245 0.16783 Eigenvalues --- 0.21785 0.22059 0.23223 0.26483 0.28019 Eigenvalues --- 0.29315 0.29963 0.31822 0.32936 0.32977 Eigenvalues --- 0.33335 0.34014 0.34069 0.34106 0.34142 Eigenvalues --- 0.34170 0.34208 0.34323 0.34388 0.34927 Eigenvalues --- 0.36409 0.38942 0.49372 0.52252 0.54040 RFO step: Lambda=-1.31027760D-04 EMin= 2.45695796D-03 Quartic linear search produced a step of -0.22288. Iteration 1 RMS(Cart)= 0.03731073 RMS(Int)= 0.00067395 Iteration 2 RMS(Cart)= 0.00081791 RMS(Int)= 0.00000170 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05507 0.00081 0.00032 0.00117 0.00150 2.05657 R2 2.05744 0.00062 0.00050 0.00038 0.00088 2.05832 R3 2.05930 0.00053 0.00026 0.00072 0.00098 2.06029 R4 2.86985 0.00126 -0.00043 0.00446 0.00403 2.87388 R5 2.90078 0.00070 -0.00071 0.00382 0.00311 2.90389 R6 2.87317 0.00069 -0.00025 0.00262 0.00237 2.87554 R7 2.74423 -0.00099 0.00061 -0.00317 -0.00256 2.74167 R8 2.06062 0.00052 0.00044 0.00029 0.00073 2.06135 R9 2.07637 0.00087 0.00046 0.00110 0.00156 2.07793 R10 2.82366 0.00054 -0.00014 0.00183 0.00169 2.82534 R11 2.80317 0.00086 0.00016 0.00180 0.00196 2.80513 R12 2.58188 0.00016 0.00072 -0.00113 -0.00042 2.58146 R13 2.05772 0.00054 0.00041 0.00041 0.00082 2.05855 R14 2.07640 0.00077 0.00041 0.00102 0.00143 2.07783 R15 2.05841 0.00064 0.00036 0.00074 0.00110 2.05952 R16 2.05726 0.00049 0.00044 0.00023 0.00067 2.05793 R17 2.05518 0.00064 0.00041 0.00059 0.00100 2.05618 R18 2.05693 0.00061 0.00032 0.00076 0.00108 2.05801 R19 2.69940 -0.00097 0.00358 -0.00957 -0.00599 2.69341 R20 1.81429 0.00172 0.00089 0.00073 0.00162 1.81590 R21 1.82019 0.00076 0.00075 -0.00036 0.00039 1.82058 A1 1.88794 -0.00015 0.00061 -0.00187 -0.00126 1.88668 A2 1.90512 -0.00013 -0.00014 -0.00074 -0.00088 1.90424 A3 1.94080 0.00014 -0.00034 0.00137 0.00103 1.94183 A4 1.88851 -0.00009 0.00029 -0.00100 -0.00070 1.88780 A5 1.91373 0.00023 -0.00006 0.00152 0.00146 1.91519 A6 1.92658 -0.00001 -0.00033 0.00060 0.00027 1.92685 A7 1.93883 -0.00004 0.00059 -0.00108 -0.00049 1.93834 A8 1.93816 0.00034 0.00137 0.00028 0.00165 1.93982 A9 1.92327 -0.00018 -0.00054 -0.00106 -0.00161 1.92166 A10 1.95480 -0.00005 0.00045 0.00015 0.00060 1.95541 A11 1.92073 -0.00007 -0.00093 -0.00037 -0.00130 1.91943 A12 1.78236 0.00001 -0.00113 0.00230 0.00118 1.78353 A13 1.87723 0.00030 0.00062 0.00057 0.00119 1.87843 A14 1.87995 -0.00020 -0.00044 -0.00093 -0.00137 1.87858 A15 2.01868 -0.00024 -0.00152 0.00270 0.00118 2.01986 A16 1.85717 -0.00005 0.00057 -0.00153 -0.00095 1.85622 A17 1.89252 -0.00005 0.00025 -0.00040 -0.00015 1.89236 A18 1.93108 0.00026 0.00067 -0.00071 -0.00004 1.93104 A19 2.10281 0.00011 0.00016 0.00070 0.00085 2.10366 A20 2.05562 -0.00005 -0.00101 0.00285 0.00184 2.05746 A21 1.97334 0.00000 -0.00072 0.00231 0.00159 1.97493 A22 1.93655 -0.00003 0.00003 -0.00021 -0.00018 1.93636 A23 1.94984 0.00025 0.00012 0.00104 0.00116 1.95099 A24 1.92779 0.00016 -0.00024 0.00130 0.00106 1.92886 A25 1.87943 -0.00011 0.00009 -0.00071 -0.00061 1.87881 A26 1.89608 -0.00009 0.00004 -0.00067 -0.00063 1.89545 A27 1.87182 -0.00020 -0.00004 -0.00086 -0.00090 1.87092 A28 1.90636 -0.00013 -0.00060 0.00077 0.00016 1.90652 A29 1.93680 0.00005 -0.00017 0.00069 0.00052 1.93731 A30 1.92910 0.00020 -0.00006 0.00115 0.00110 1.93020 A31 1.88566 0.00003 0.00034 -0.00071 -0.00038 1.88528 A32 1.89757 -0.00002 0.00021 -0.00052 -0.00031 1.89726 A33 1.90742 -0.00014 0.00031 -0.00144 -0.00114 1.90629 A34 1.92600 -0.00270 -0.00528 0.00389 -0.00140 1.92460 A35 1.76596 -0.00037 -0.00580 0.01137 0.00557 1.77153 A36 1.89692 0.00007 -0.00341 0.00821 0.00480 1.90172 D1 0.93544 -0.00007 0.00239 -0.00266 -0.00027 0.93517 D2 3.12328 0.00008 0.00446 -0.00307 0.00139 3.12467 D3 -1.19791 0.00017 0.00355 -0.00073 0.00281 -1.19510 D4 -1.15164 -0.00012 0.00188 -0.00218 -0.00030 -1.15194 D5 1.03620 0.00003 0.00395 -0.00259 0.00136 1.03756 D6 2.99819 0.00012 0.00304 -0.00026 0.00278 3.00097 D7 3.05262 -0.00015 0.00176 -0.00227 -0.00051 3.05211 D8 -1.04273 0.00000 0.00383 -0.00268 0.00115 -1.04158 D9 0.91926 0.00009 0.00292 -0.00035 0.00257 0.92184 D10 0.97500 0.00009 -0.00223 -0.03427 -0.03650 0.93850 D11 -1.02053 0.00011 -0.00299 -0.03232 -0.03531 -1.05585 D12 3.09260 0.00009 -0.00245 -0.03257 -0.03501 3.05758 D13 -1.20349 -0.00028 -0.00483 -0.03392 -0.03876 -1.24225 D14 3.08416 -0.00026 -0.00559 -0.03198 -0.03757 3.04659 D15 0.91410 -0.00028 -0.00505 -0.03222 -0.03727 0.87683 D16 3.10983 -0.00021 -0.00317 -0.03659 -0.03976 3.07007 D17 1.11429 -0.00020 -0.00392 -0.03465 -0.03857 1.07572 D18 -1.05576 -0.00021 -0.00338 -0.03489 -0.03827 -1.09404 D19 -1.13875 -0.00009 0.00075 -0.00383 -0.00308 -1.14182 D20 3.06738 -0.00008 0.00082 -0.00386 -0.00303 3.06435 D21 0.94827 -0.00007 0.00059 -0.00328 -0.00269 0.94559 D22 1.04012 0.00007 0.00292 -0.00493 -0.00201 1.03811 D23 -1.03694 0.00008 0.00299 -0.00495 -0.00196 -1.03890 D24 3.12714 0.00009 0.00276 -0.00438 -0.00162 3.12552 D25 3.09453 -0.00003 0.00140 -0.00398 -0.00258 3.09195 D26 1.01747 -0.00002 0.00147 -0.00401 -0.00254 1.01493 D27 -1.10163 -0.00001 0.00124 -0.00343 -0.00219 -1.10383 D28 1.03682 -0.00038 -0.00131 -0.01898 -0.02029 1.01653 D29 -1.10718 -0.00016 -0.00106 -0.01667 -0.01772 -1.12490 D30 3.09738 -0.00007 -0.00056 -0.01791 -0.01847 3.07891 D31 -2.73893 -0.00024 -0.00551 -0.00404 -0.00956 -2.74849 D32 1.00528 -0.00035 -0.00249 -0.01535 -0.01785 0.98744 D33 -0.62957 -0.00006 -0.00554 -0.00179 -0.00733 -0.63689 D34 3.11465 -0.00016 -0.00252 -0.01310 -0.01561 3.09903 D35 1.40100 0.00000 -0.00432 -0.00426 -0.00858 1.39242 D36 -1.13797 -0.00011 -0.00130 -0.01557 -0.01687 -1.15484 D37 0.81970 -0.00004 0.00200 -0.00717 -0.00517 0.81452 D38 -1.27778 -0.00005 0.00178 -0.00683 -0.00505 -1.28283 D39 2.92345 -0.00007 0.00191 -0.00729 -0.00538 2.91807 D40 -2.89834 0.00005 -0.00100 0.00385 0.00285 -2.89550 D41 1.28737 0.00004 -0.00122 0.00419 0.00297 1.29034 D42 -0.79459 0.00002 -0.00109 0.00373 0.00264 -0.79195 D43 -0.43369 -0.00025 -0.00421 -0.00085 -0.00507 -0.43876 D44 -3.01562 -0.00039 -0.00172 -0.01079 -0.01251 -3.02813 D45 -1.95677 0.00054 0.00304 0.07720 0.08024 -1.87653 Item Value Threshold Converged? Maximum Force 0.002695 0.000450 NO RMS Force 0.000479 0.000300 NO Maximum Displacement 0.135935 0.001800 NO RMS Displacement 0.037258 0.001200 NO Predicted change in Energy=-7.870090D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.133311 -0.329806 1.740676 2 6 0 -2.053945 -0.934922 0.839615 3 1 0 -1.893087 -1.969501 1.139888 4 1 0 -2.994484 -0.882668 0.290690 5 6 0 -0.901807 -0.469724 -0.037296 6 6 0 0.411418 -0.416182 0.758905 7 1 0 0.557562 -1.393395 1.221059 8 1 0 0.272425 0.298383 1.583030 9 6 0 1.635644 -0.078863 -0.030292 10 6 0 2.981043 -0.467381 0.462088 11 1 0 2.989113 -1.504296 0.795844 12 1 0 3.302186 0.157549 1.307853 13 1 0 3.724729 -0.350013 -0.325901 14 6 0 -0.778409 -1.332413 -1.284701 15 1 0 -0.504159 -2.345591 -0.994536 16 1 0 -0.004442 -0.950991 -1.947592 17 1 0 -1.725266 -1.367094 -1.821633 18 8 0 -1.196246 0.836413 -0.596057 19 8 0 -1.430623 1.778524 0.447472 20 1 0 -2.380891 1.905123 0.381444 21 8 0 1.638915 1.091099 -0.735468 22 1 0 0.729637 1.337886 -0.936629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088290 0.000000 3 H 1.762741 1.089217 0.000000 4 H 1.774749 1.090258 1.765054 0.000000 5 C 2.167340 1.520791 2.148890 2.158100 0.000000 6 C 2.728915 2.520639 2.805119 3.469439 1.536673 7 H 2.939731 2.678743 2.518763 3.707217 2.136909 8 H 2.491392 2.736001 3.166878 3.706443 2.143424 9 C 4.171849 3.886212 4.170824 4.710331 2.567388 10 C 5.273550 5.070723 5.145185 5.992392 3.914832 11 H 5.339602 5.075287 4.916366 6.036972 4.111413 12 H 5.474438 5.486427 5.616353 6.462563 4.458301 13 H 6.211906 5.923987 6.027531 6.768436 4.637074 14 C 3.463219 2.509524 2.743541 2.755923 1.521669 15 H 3.768144 2.784948 2.574166 3.161276 2.143201 16 H 4.303634 3.459659 3.759903 3.735629 2.164742 17 H 3.732628 2.716072 3.026824 2.511472 2.160374 18 O 2.774613 2.436069 3.372276 2.641065 1.450829 19 O 2.571225 2.811600 3.839401 3.090661 2.359929 20 H 2.627491 2.895283 3.978178 2.855961 2.828946 21 O 4.730745 4.496984 5.035799 5.139761 3.062496 22 H 4.259768 4.008619 4.704191 4.506245 2.595739 6 7 8 9 10 6 C 0.000000 7 H 1.090820 0.000000 8 H 1.099593 1.753408 0.000000 9 C 1.495107 2.110956 2.145575 0.000000 10 C 2.587218 2.703109 3.029772 1.484413 0.000000 11 H 2.798190 2.470940 3.354058 2.132190 1.089335 12 H 2.997841 3.153715 3.045490 2.150322 1.099540 13 H 3.487006 3.675959 3.997854 2.127247 1.089848 14 C 2.536040 2.840312 3.462316 2.995427 4.234742 15 H 2.763234 2.634918 3.773266 3.262910 4.218538 16 H 2.789998 3.248371 3.755381 2.669556 3.866983 17 H 3.482647 3.803942 4.284427 4.020468 5.307939 18 O 2.447346 3.368946 2.682330 3.029426 4.502143 19 O 2.882159 3.822615 2.526001 3.616648 4.950465 20 H 3.650743 4.496630 3.326486 4.498698 5.863925 21 O 2.451897 3.342160 2.805554 1.366052 2.379980 22 H 2.460255 3.484985 2.763746 1.910360 3.206903 11 12 13 14 15 11 H 0.000000 12 H 1.766889 0.000000 13 H 1.769693 1.762190 0.000000 14 C 4.307254 5.058911 4.707724 0.000000 15 H 4.014497 5.104407 4.723653 1.089009 0.000000 16 H 4.098043 4.770804 4.110690 1.088086 1.761517 17 H 5.394013 6.115022 5.742309 1.089053 1.769929 18 O 4.993349 4.931695 5.069180 2.313574 3.280690 19 O 5.516551 5.076150 5.630846 3.619908 4.466100 20 H 6.374387 6.017442 6.547104 3.978143 4.846031 21 O 3.302124 2.795201 2.568106 3.466774 4.058414 22 H 4.023020 3.612326 3.491786 3.086398 3.885050 16 17 18 19 20 16 H 0.000000 17 H 1.774892 0.000000 18 O 2.538081 2.576304 0.000000 19 O 3.901355 3.889802 1.425292 0.000000 20 H 4.385123 3.998849 1.871105 0.960935 0.000000 21 O 2.887906 4.305831 2.849989 3.360650 4.250761 22 H 2.607657 3.758550 2.019031 2.603194 3.425560 21 22 21 O 0.000000 22 H 0.963409 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.137909 -0.406678 -1.720779 2 6 0 2.037716 -0.994119 -0.810148 3 1 0 1.857133 -2.030096 -1.093934 4 1 0 2.974395 -0.952479 -0.253765 5 6 0 0.888380 -0.489058 0.048191 6 6 0 -0.416465 -0.421266 -0.760602 7 1 0 -0.579702 -1.403042 -1.207098 8 1 0 -0.254959 0.275647 -1.595667 9 6 0 -1.639876 -0.044020 0.011600 10 6 0 -2.989061 -0.412120 -0.486080 11 1 0 -3.016658 -1.454296 -0.801929 12 1 0 -3.289316 0.204687 -1.345373 13 1 0 -3.736805 -0.265074 0.293039 14 6 0 0.735614 -1.326978 1.309156 15 1 0 0.442044 -2.338953 1.034084 16 1 0 -0.035618 -0.917515 1.958364 17 1 0 1.676834 -1.372584 1.855106 18 8 0 1.206148 0.820022 0.586927 19 8 0 1.469822 1.738513 -0.470574 20 1 0 2.421999 1.845826 -0.398194 21 8 0 -1.623944 1.137883 0.696397 22 1 0 -0.711313 1.368578 0.901438 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3204099 1.1392003 0.9890554 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 511.6914881614 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 511.6771865835 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.64D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-p001.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.001142 0.002226 0.005585 Ang= 0.70 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7542 S= 0.5021 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.037248312 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5021 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7541, 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 0.000060469 0.000107849 0.000257171 2 6 0.000248632 -0.000108604 0.000012146 3 1 -0.000014557 -0.000256100 0.000041845 4 1 -0.000237160 0.000039295 -0.000188889 5 6 0.000006078 0.000041304 0.000118322 6 6 0.000206999 -0.000093316 -0.000131598 7 1 0.000164632 -0.000239335 0.000142336 8 1 -0.000326862 0.000214688 0.000219762 9 6 -0.000525075 -0.000785121 0.000073150 10 6 -0.000296797 0.000407593 -0.000116064 11 1 -0.000056642 -0.000235225 0.000086616 12 1 0.000200545 0.000125219 0.000230187 13 1 0.000183156 0.000032550 -0.000187083 14 6 -0.000196113 0.000187911 0.000241801 15 1 0.000179261 -0.000202217 0.000113241 16 1 0.000116193 -0.000003611 -0.000239231 17 1 -0.000224148 0.000048047 -0.000097086 18 8 0.000201769 0.000262716 -0.000713778 19 8 0.001825235 0.000002775 0.000281156 20 1 -0.001080412 -0.000098831 -0.000388223 21 8 0.000415034 0.000366622 -0.000354653 22 1 -0.000850235 0.000185791 0.000598872 ------------------------------------------------------------------- Cartesian Forces: Max 0.001825235 RMS 0.000376853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001874515 RMS 0.000437278 Search for a local minimum. Step number 4 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= 4.09D-06 DEPred=-7.87D-05 R=-5.20D-02 Trust test=-5.20D-02 RLast= 1.48D-01 DXMaxT set to 2.52D-01 ITU= -1 1 1 0 Eigenvalues --- 0.00298 0.00342 0.00373 0.00492 0.00737 Eigenvalues --- 0.00853 0.01051 0.01546 0.02387 0.03908 Eigenvalues --- 0.04207 0.05440 0.05518 0.05534 0.05720 Eigenvalues --- 0.05735 0.05772 0.07030 0.07223 0.07315 Eigenvalues --- 0.09809 0.12650 0.13305 0.15992 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16043 0.16113 0.16516 0.16866 Eigenvalues --- 0.21819 0.22772 0.23586 0.26365 0.28415 Eigenvalues --- 0.29277 0.29820 0.32389 0.32935 0.32968 Eigenvalues --- 0.33286 0.34018 0.34092 0.34116 0.34147 Eigenvalues --- 0.34171 0.34207 0.34319 0.34396 0.35200 Eigenvalues --- 0.35891 0.39852 0.49246 0.52221 0.53730 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.37455964D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.48200 0.51800 Iteration 1 RMS(Cart)= 0.02704320 RMS(Int)= 0.00020309 Iteration 2 RMS(Cart)= 0.00036005 RMS(Int)= 0.00000179 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05657 0.00027 -0.00078 0.00146 0.00068 2.05725 R2 2.05832 0.00025 -0.00046 0.00080 0.00034 2.05866 R3 2.06029 0.00030 -0.00051 0.00098 0.00047 2.06075 R4 2.87388 0.00009 -0.00209 0.00360 0.00151 2.87539 R5 2.90389 -0.00047 -0.00161 0.00192 0.00031 2.90420 R6 2.87554 -0.00004 -0.00123 0.00174 0.00051 2.87605 R7 2.74167 0.00027 0.00132 -0.00297 -0.00165 2.74002 R8 2.06135 0.00030 -0.00038 0.00072 0.00034 2.06169 R9 2.07793 0.00035 -0.00081 0.00155 0.00074 2.07867 R10 2.82534 -0.00091 -0.00087 0.00016 -0.00071 2.82463 R11 2.80513 -0.00005 -0.00102 0.00141 0.00040 2.80553 R12 2.58146 0.00035 0.00022 -0.00077 -0.00056 2.58091 R13 2.05855 0.00025 -0.00043 0.00074 0.00032 2.05886 R14 2.07783 0.00031 -0.00074 0.00135 0.00061 2.07844 R15 2.05952 0.00026 -0.00057 0.00103 0.00046 2.05998 R16 2.05793 0.00026 -0.00035 0.00061 0.00026 2.05819 R17 2.05618 0.00023 -0.00052 0.00094 0.00042 2.05660 R18 2.05801 0.00024 -0.00056 0.00100 0.00044 2.05846 R19 2.69341 -0.00027 0.00310 -0.00780 -0.00469 2.68872 R20 1.81590 0.00108 -0.00084 0.00167 0.00083 1.81674 R21 1.82058 0.00073 -0.00020 0.00028 0.00008 1.82066 A1 1.88668 -0.00001 0.00065 -0.00127 -0.00062 1.88606 A2 1.90424 0.00007 0.00046 -0.00057 -0.00012 1.90413 A3 1.94183 -0.00003 -0.00053 0.00092 0.00038 1.94221 A4 1.88780 0.00000 0.00036 -0.00067 -0.00030 1.88750 A5 1.91519 0.00005 -0.00076 0.00143 0.00068 1.91586 A6 1.92685 -0.00007 -0.00014 0.00009 -0.00005 1.92680 A7 1.93834 -0.00015 0.00025 -0.00060 -0.00035 1.93800 A8 1.93982 -0.00028 -0.00086 0.00138 0.00052 1.94033 A9 1.92166 0.00071 0.00083 0.00076 0.00159 1.92325 A10 1.95541 0.00052 -0.00031 0.00109 0.00078 1.95618 A11 1.91943 -0.00053 0.00067 -0.00298 -0.00230 1.91713 A12 1.78353 -0.00027 -0.00061 0.00038 -0.00023 1.78330 A13 1.87843 0.00061 -0.00062 0.00326 0.00264 1.88107 A14 1.87858 0.00037 0.00071 -0.00223 -0.00153 1.87706 A15 2.01986 -0.00187 -0.00061 -0.00221 -0.00283 2.01703 A16 1.85622 -0.00022 0.00049 -0.00023 0.00027 1.85649 A17 1.89236 0.00084 0.00008 0.00283 0.00291 1.89528 A18 1.93104 0.00038 0.00002 -0.00117 -0.00116 1.92988 A19 2.10366 0.00110 -0.00044 0.00187 0.00144 2.10510 A20 2.05746 -0.00148 -0.00095 -0.00109 -0.00204 2.05541 A21 1.97493 0.00034 -0.00082 0.00176 0.00094 1.97587 A22 1.93636 -0.00011 0.00009 -0.00055 -0.00045 1.93591 A23 1.95099 0.00019 -0.00060 0.00146 0.00086 1.95185 A24 1.92886 -0.00001 -0.00055 0.00098 0.00043 1.92929 A25 1.87881 -0.00004 0.00032 -0.00060 -0.00029 1.87853 A26 1.89545 0.00003 0.00033 -0.00053 -0.00020 1.89524 A27 1.87092 -0.00007 0.00046 -0.00085 -0.00039 1.87054 A28 1.90652 -0.00009 -0.00008 -0.00003 -0.00012 1.90641 A29 1.93731 0.00021 -0.00027 0.00082 0.00056 1.93787 A30 1.93020 -0.00009 -0.00057 0.00083 0.00027 1.93046 A31 1.88528 -0.00007 0.00019 -0.00049 -0.00030 1.88499 A32 1.89726 0.00010 0.00016 0.00001 0.00017 1.89743 A33 1.90629 -0.00006 0.00059 -0.00118 -0.00060 1.90569 A34 1.92460 -0.00008 0.00072 -0.00106 -0.00033 1.92427 A35 1.77153 -0.00072 -0.00289 0.00459 0.00170 1.77323 A36 1.90172 -0.00075 -0.00249 0.00318 0.00069 1.90241 D1 0.93517 -0.00025 0.00014 -0.00557 -0.00543 0.92974 D2 3.12467 0.00010 -0.00072 -0.00356 -0.00429 3.12039 D3 -1.19510 0.00003 -0.00146 -0.00191 -0.00337 -1.19847 D4 -1.15194 -0.00025 0.00015 -0.00549 -0.00534 -1.15728 D5 1.03756 0.00011 -0.00070 -0.00349 -0.00419 1.03336 D6 3.00097 0.00003 -0.00144 -0.00184 -0.00328 2.99770 D7 3.05211 -0.00024 0.00026 -0.00562 -0.00536 3.04675 D8 -1.04158 0.00012 -0.00060 -0.00362 -0.00421 -1.04579 D9 0.92184 0.00005 -0.00133 -0.00196 -0.00330 0.91854 D10 0.93850 0.00014 0.01891 0.01631 0.03522 0.97372 D11 -1.05585 -0.00009 0.01829 0.01607 0.03436 -1.02149 D12 3.05758 0.00044 0.01814 0.02097 0.03911 3.09669 D13 -1.24225 0.00023 0.02008 0.01414 0.03422 -1.20804 D14 3.04659 0.00000 0.01946 0.01389 0.03336 3.07995 D15 0.87683 0.00054 0.01931 0.01880 0.03811 0.91494 D16 3.07007 0.00058 0.02060 0.01483 0.03543 3.10549 D17 1.07572 0.00035 0.01998 0.01459 0.03457 1.11029 D18 -1.09404 0.00088 0.01982 0.01949 0.03932 -1.05472 D19 -1.14182 0.00016 0.00159 -0.00621 -0.00461 -1.14644 D20 3.06435 0.00017 0.00157 -0.00608 -0.00451 3.05983 D21 0.94559 0.00017 0.00139 -0.00571 -0.00431 0.94127 D22 1.03811 0.00014 0.00104 -0.00513 -0.00409 1.03402 D23 -1.03890 0.00015 0.00102 -0.00500 -0.00399 -1.04289 D24 3.12552 0.00015 0.00084 -0.00462 -0.00379 3.12173 D25 3.09195 -0.00039 0.00134 -0.00790 -0.00656 3.08538 D26 1.01493 -0.00038 0.00132 -0.00778 -0.00646 1.00847 D27 -1.10383 -0.00039 0.00114 -0.00740 -0.00626 -1.11009 D28 1.01653 0.00040 0.01051 -0.00256 0.00795 1.02448 D29 -1.12490 0.00047 0.00918 -0.00032 0.00886 -1.11604 D30 3.07891 0.00025 0.00957 -0.00044 0.00912 3.08803 D31 -2.74849 -0.00013 0.00495 -0.00637 -0.00142 -2.74990 D32 0.98744 -0.00015 0.00924 -0.01156 -0.00232 0.98512 D33 -0.63689 0.00004 0.00380 -0.00147 0.00232 -0.63457 D34 3.09903 0.00002 0.00809 -0.00667 0.00142 3.10045 D35 1.39242 0.00048 0.00445 -0.00074 0.00370 1.39612 D36 -1.15484 0.00046 0.00874 -0.00594 0.00280 -1.15205 D37 0.81452 0.00029 0.00268 -0.00382 -0.00114 0.81338 D38 -1.28283 0.00028 0.00261 -0.00366 -0.00104 -1.28387 D39 2.91807 0.00025 0.00279 -0.00420 -0.00141 2.91666 D40 -2.89550 -0.00028 -0.00148 0.00024 -0.00123 -2.89673 D41 1.29034 -0.00029 -0.00154 0.00040 -0.00114 1.28920 D42 -0.79195 -0.00032 -0.00137 -0.00014 -0.00150 -0.79345 D43 -0.43876 0.00072 0.00263 0.00463 0.00725 -0.43151 D44 -3.02813 0.00039 0.00648 -0.00033 0.00616 -3.02198 D45 -1.87653 -0.00004 -0.04157 0.08015 0.03858 -1.83795 Item Value Threshold Converged? Maximum Force 0.001875 0.000450 NO RMS Force 0.000437 0.000300 NO Maximum Displacement 0.083181 0.001800 NO RMS Displacement 0.027102 0.001200 NO Predicted change in Energy=-7.930797D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.132439 -0.310553 1.734645 2 6 0 -2.060953 -0.921872 0.836682 3 1 0 -1.916462 -1.957146 1.143470 4 1 0 -3.000262 -0.858684 0.286314 5 6 0 -0.900541 -0.478738 -0.042132 6 6 0 0.411078 -0.433096 0.757516 7 1 0 0.565120 -1.417811 1.201238 8 1 0 0.264781 0.264866 1.595020 9 6 0 1.631014 -0.066714 -0.024620 10 6 0 2.981586 -0.452099 0.456571 11 1 0 3.000318 -1.495905 0.768233 12 1 0 3.299366 0.157652 1.315012 13 1 0 3.722642 -0.311041 -0.330348 14 6 0 -0.784568 -1.353748 -1.281972 15 1 0 -0.518865 -2.366668 -0.982577 16 1 0 -0.007343 -0.985302 -1.948744 17 1 0 -1.731737 -1.385141 -1.819033 18 8 0 -1.174630 0.825649 -0.612944 19 8 0 -1.387398 1.780525 0.420169 20 1 0 -2.340915 1.897179 0.382175 21 8 0 1.619405 1.118248 -0.703607 22 1 0 0.706805 1.362535 -0.892611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088650 0.000000 3 H 1.762783 1.089398 0.000000 4 H 1.775170 1.090504 1.765208 0.000000 5 C 2.168593 1.521591 2.150218 2.158950 0.000000 6 C 2.727504 2.521133 2.808760 3.469928 1.536836 7 H 2.964349 2.697243 2.540171 3.723125 2.139156 8 H 2.469264 2.718909 3.146277 3.692639 2.142706 9 C 4.161496 3.886356 4.186019 4.708781 2.564925 10 C 5.273211 5.078619 5.169900 5.998067 3.914118 11 H 5.355764 5.094180 4.952603 6.053533 4.111937 12 H 5.468071 5.488824 5.630866 6.463472 4.459377 13 H 6.208556 5.931698 6.056508 6.773302 4.635192 14 C 3.464822 2.510851 2.743728 2.759332 1.521938 15 H 3.770216 2.788400 2.577026 3.168822 2.143454 16 H 4.305656 3.461205 3.761782 3.737524 2.165544 17 H 3.734157 2.715847 3.022869 2.513722 2.160979 18 O 2.778404 2.437379 3.373315 2.641700 1.449957 19 O 2.579833 2.816046 3.843600 3.095912 2.356910 20 H 2.597444 2.869147 3.951652 2.835262 2.810640 21 O 4.697114 4.481029 5.037072 5.121477 3.055821 22 H 4.214617 3.983649 4.695470 4.479511 2.587887 6 7 8 9 10 6 C 0.000000 7 H 1.091001 0.000000 8 H 1.099985 1.754043 0.000000 9 C 1.494729 2.112894 2.144708 0.000000 10 C 2.588134 2.706739 3.031688 1.484624 0.000000 11 H 2.798900 2.474628 3.356643 2.132181 1.089503 12 H 3.000332 3.157709 3.049361 2.151360 1.099864 13 H 3.487807 3.679761 3.999439 2.127926 1.090093 14 C 2.537061 2.827029 3.463831 3.012047 4.244928 15 H 2.762502 2.616182 3.766043 3.290813 4.241448 16 H 2.793537 3.230660 3.767656 2.688916 3.873440 17 H 3.483769 3.794556 4.285366 4.033145 5.316422 18 O 2.444804 3.369139 2.694715 3.002345 4.477792 19 O 2.872010 3.827761 2.531244 3.566644 4.906522 20 H 3.625538 4.483867 3.305312 4.449560 5.818389 21 O 2.449817 3.342386 2.801242 1.365758 2.380659 22 H 2.456555 3.483475 2.754736 1.910582 3.207462 11 12 13 14 15 11 H 0.000000 12 H 1.767102 0.000000 13 H 1.769897 1.762397 0.000000 14 C 4.306845 5.070223 4.723109 0.000000 15 H 4.025943 5.121523 4.758297 1.089148 0.000000 16 H 4.085181 4.784638 4.121482 1.088308 1.761620 17 H 5.394308 6.124903 5.755008 1.089288 1.770342 18 O 4.972671 4.917303 5.035394 2.312902 3.279869 19 O 5.487094 5.039863 5.572291 3.617230 4.463324 20 H 6.339624 5.975692 6.492352 3.969903 4.833509 21 O 3.302580 2.796397 2.570174 3.496334 4.098129 22 H 4.023591 3.612023 3.494605 3.123137 3.926489 16 17 18 19 20 16 H 0.000000 17 H 1.774889 0.000000 18 O 2.535047 2.579265 0.000000 19 O 3.894368 3.892818 1.422808 0.000000 20 H 4.380347 3.998755 1.870471 0.961377 0.000000 21 O 2.936256 4.329120 2.810776 3.277552 4.179688 22 H 2.671659 3.788728 1.976425 2.506750 3.346568 21 22 21 O 0.000000 22 H 0.963451 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.134015 -0.356966 -1.731694 2 6 0 2.054751 -0.954826 -0.825361 3 1 0 1.901376 -1.992958 -1.117845 4 1 0 2.993312 -0.892544 -0.273615 5 6 0 0.896443 -0.488584 0.044224 6 6 0 -0.412816 -0.442136 -0.759236 7 1 0 -0.574950 -1.431566 -1.189378 8 1 0 -0.258081 0.242519 -1.606156 9 6 0 -1.631130 -0.053452 0.014619 10 6 0 -2.984088 -0.433101 -0.464423 11 1 0 -3.011778 -1.480997 -0.761349 12 1 0 -3.294178 0.167351 -1.332180 13 1 0 -3.725647 -0.274071 0.318585 14 6 0 0.769442 -1.344846 1.296016 15 1 0 0.495052 -2.359402 1.010308 16 1 0 -0.005892 -0.959827 1.955586 17 1 0 1.715016 -1.377393 1.835812 18 8 0 1.181288 0.821161 0.597224 19 8 0 1.405336 1.759310 -0.448751 20 1 0 2.359802 1.867666 -0.410047 21 8 0 -1.610115 1.140844 0.676818 22 1 0 -0.695732 1.379331 0.864612 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3161014 1.1517624 0.9933082 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 512.4647475459 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 512.4504591936 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.67D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-p001.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.002544 -0.002027 -0.006005 Ang= -0.78 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5021 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.037282456 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5021 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7541, 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 0.000100241 0.000003456 0.000124733 2 6 0.000249355 0.000134003 -0.000290037 3 1 0.000057244 -0.000099367 -0.000000632 4 1 -0.000134823 -0.000042671 -0.000156919 5 6 0.000577818 -0.000797059 0.000248065 6 6 0.000041141 0.000119898 0.000140592 7 1 0.000026194 -0.000144021 -0.000007399 8 1 -0.000140175 0.000084953 0.000118463 9 6 -0.000450616 -0.000624141 -0.000349206 10 6 -0.000269999 0.000308126 -0.000042260 11 1 -0.000030489 -0.000162244 0.000054656 12 1 0.000070718 0.000069052 0.000078356 13 1 0.000032624 0.000033763 -0.000107181 14 6 -0.000092052 0.000074656 0.000274458 15 1 0.000031371 -0.000161063 0.000090483 16 1 0.000117899 0.000172559 0.000026466 17 1 -0.000093847 0.000050411 -0.000031798 18 8 -0.000700057 -0.000267907 -0.001285401 19 8 0.000441592 0.001009866 0.001356372 20 1 -0.000712917 0.000202454 -0.000278657 21 8 0.001540174 0.000421394 -0.000016386 22 1 -0.000661395 -0.000386118 0.000053233 ------------------------------------------------------------------- Cartesian Forces: Max 0.001540174 RMS 0.000418090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001636886 RMS 0.000304193 Search for a local minimum. Step number 5 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.41D-05 DEPred=-7.93D-05 R= 4.31D-01 Trust test= 4.31D-01 RLast= 1.18D-01 DXMaxT set to 2.52D-01 ITU= 0 -1 1 1 0 Eigenvalues --- 0.00322 0.00361 0.00483 0.00633 0.00746 Eigenvalues --- 0.00853 0.01070 0.01553 0.02395 0.04055 Eigenvalues --- 0.04388 0.05446 0.05506 0.05529 0.05717 Eigenvalues --- 0.05731 0.05813 0.07218 0.07309 0.07354 Eigenvalues --- 0.09776 0.12696 0.13896 0.15991 0.15995 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16071 0.16464 0.16838 0.17551 Eigenvalues --- 0.22116 0.22908 0.23363 0.26305 0.28463 Eigenvalues --- 0.29426 0.30224 0.32329 0.32857 0.32967 Eigenvalues --- 0.33563 0.33881 0.34027 0.34105 0.34133 Eigenvalues --- 0.34164 0.34178 0.34223 0.34364 0.34405 Eigenvalues --- 0.36082 0.41893 0.49220 0.51766 0.52418 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.13239216D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.42178 0.27376 0.30446 Iteration 1 RMS(Cart)= 0.01067986 RMS(Int)= 0.00024169 Iteration 2 RMS(Cart)= 0.00024308 RMS(Int)= 0.00000091 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05725 0.00010 -0.00085 0.00100 0.00015 2.05740 R2 2.05866 0.00010 -0.00047 0.00095 0.00048 2.05915 R3 2.06075 0.00019 -0.00057 0.00097 0.00040 2.06116 R4 2.87539 -0.00039 -0.00210 0.00087 -0.00123 2.87416 R5 2.90420 0.00008 -0.00112 0.00068 -0.00044 2.90375 R6 2.87605 -0.00037 -0.00102 0.00050 -0.00051 2.87553 R7 2.74002 0.00111 0.00173 0.00136 0.00309 2.74311 R8 2.06169 0.00013 -0.00042 0.00092 0.00051 2.06220 R9 2.07867 0.00016 -0.00090 0.00125 0.00035 2.07902 R10 2.82463 0.00028 -0.00010 0.00045 0.00035 2.82497 R11 2.80553 -0.00025 -0.00083 0.00066 -0.00017 2.80537 R12 2.58091 0.00001 0.00045 0.00085 0.00130 2.58221 R13 2.05886 0.00017 -0.00043 0.00095 0.00052 2.05938 R14 2.07844 0.00012 -0.00079 0.00115 0.00036 2.07880 R15 2.05998 0.00010 -0.00060 0.00095 0.00035 2.06033 R16 2.05819 0.00018 -0.00035 0.00094 0.00059 2.05878 R17 2.05660 0.00013 -0.00055 0.00090 0.00036 2.05696 R18 2.05846 0.00010 -0.00059 0.00089 0.00031 2.05876 R19 2.68872 0.00164 0.00454 0.00262 0.00716 2.69588 R20 1.81674 0.00074 -0.00098 0.00219 0.00121 1.81795 R21 1.82066 0.00052 -0.00016 0.00151 0.00134 1.82200 A1 1.88606 0.00002 0.00074 -0.00018 0.00057 1.88662 A2 1.90413 0.00010 0.00034 0.00013 0.00047 1.90460 A3 1.94221 -0.00003 -0.00053 0.00010 -0.00043 1.94178 A4 1.88750 0.00003 0.00039 -0.00016 0.00023 1.88773 A5 1.91586 -0.00008 -0.00083 0.00021 -0.00063 1.91523 A6 1.92680 -0.00003 -0.00005 -0.00011 -0.00016 1.92664 A7 1.93800 -0.00002 0.00035 0.00008 0.00043 1.93843 A8 1.94033 0.00007 -0.00080 0.00051 -0.00029 1.94004 A9 1.92325 -0.00023 -0.00043 0.00020 -0.00023 1.92302 A10 1.95618 -0.00021 -0.00063 0.00042 -0.00021 1.95597 A11 1.91713 0.00039 0.00173 -0.00043 0.00130 1.91843 A12 1.78330 0.00000 -0.00022 -0.00087 -0.00109 1.78221 A13 1.88107 -0.00012 -0.00189 0.00099 -0.00090 1.88016 A14 1.87706 -0.00021 0.00130 -0.00098 0.00032 1.87738 A15 2.01703 0.00040 0.00128 -0.00161 -0.00033 2.01670 A16 1.85649 0.00008 0.00013 0.00033 0.00046 1.85695 A17 1.89528 -0.00034 -0.00164 0.00044 -0.00120 1.89407 A18 1.92988 0.00017 0.00068 0.00098 0.00167 1.93155 A19 2.10510 -0.00023 -0.00109 0.00049 -0.00060 2.10449 A20 2.05541 0.00066 0.00062 -0.00108 -0.00046 2.05495 A21 1.97587 -0.00047 -0.00103 -0.00104 -0.00208 1.97380 A22 1.93591 -0.00003 0.00032 -0.00018 0.00014 1.93605 A23 1.95185 0.00007 -0.00085 0.00087 0.00002 1.95188 A24 1.92929 -0.00009 -0.00057 -0.00002 -0.00060 1.92869 A25 1.87853 0.00001 0.00035 -0.00016 0.00020 1.87872 A26 1.89524 0.00005 0.00031 -0.00013 0.00018 1.89542 A27 1.87054 0.00000 0.00050 -0.00042 0.00008 1.87062 A28 1.90641 0.00000 0.00002 -0.00031 -0.00029 1.90612 A29 1.93787 -0.00023 -0.00048 -0.00006 -0.00054 1.93733 A30 1.93046 -0.00002 -0.00049 0.00015 -0.00034 1.93012 A31 1.88499 0.00011 0.00029 0.00011 0.00040 1.88538 A32 1.89743 0.00005 0.00000 0.00028 0.00027 1.89770 A33 1.90569 0.00011 0.00069 -0.00016 0.00053 1.90623 A34 1.92427 0.00057 0.00062 -0.00221 -0.00159 1.92268 A35 1.77323 -0.00020 -0.00268 -0.00289 -0.00556 1.76767 A36 1.90241 -0.00101 -0.00186 -0.00325 -0.00511 1.89730 D1 0.92974 0.00013 0.00322 -0.00171 0.00151 0.93126 D2 3.12039 -0.00010 0.00205 -0.00071 0.00135 3.12173 D3 -1.19847 -0.00020 0.00109 -0.00136 -0.00027 -1.19873 D4 -1.15728 0.00018 0.00318 -0.00169 0.00149 -1.15579 D5 1.03336 -0.00005 0.00201 -0.00068 0.00133 1.03469 D6 2.99770 -0.00014 0.00105 -0.00133 -0.00029 2.99741 D7 3.04675 0.00022 0.00325 -0.00155 0.00170 3.04846 D8 -1.04579 -0.00002 0.00209 -0.00055 0.00154 -1.04425 D9 0.91854 -0.00011 0.00112 -0.00120 -0.00007 0.91847 D10 0.97372 -0.00010 -0.00925 -0.00132 -0.01057 0.96315 D11 -1.02149 -0.00003 -0.00912 -0.00170 -0.01082 -1.03231 D12 3.09669 -0.00037 -0.01195 -0.00109 -0.01304 3.08365 D13 -1.20804 -0.00003 -0.00798 -0.00238 -0.01036 -1.21840 D14 3.07995 0.00005 -0.00785 -0.00276 -0.01061 3.06933 D15 0.91494 -0.00029 -0.01069 -0.00214 -0.01283 0.90211 D16 3.10549 -0.00014 -0.00838 -0.00131 -0.00969 3.09581 D17 1.11029 -0.00007 -0.00825 -0.00169 -0.00994 1.10035 D18 -1.05472 -0.00041 -0.01108 -0.00107 -0.01215 -1.06687 D19 -1.14644 -0.00005 0.00360 -0.00125 0.00235 -1.14408 D20 3.05983 -0.00004 0.00353 -0.00115 0.00238 3.06221 D21 0.94127 0.00000 0.00331 -0.00101 0.00230 0.94357 D22 1.03402 -0.00017 0.00297 -0.00043 0.00255 1.03657 D23 -1.04289 -0.00017 0.00290 -0.00033 0.00257 -1.04032 D24 3.12173 -0.00013 0.00268 -0.00019 0.00249 3.12423 D25 3.08538 0.00019 0.00458 -0.00123 0.00335 3.08873 D26 1.00847 0.00020 0.00451 -0.00114 0.00338 1.01184 D27 -1.11009 0.00024 0.00429 -0.00099 0.00330 -1.10680 D28 1.02448 -0.00007 0.00158 -0.00013 0.00145 1.02592 D29 -1.11604 -0.00016 0.00027 -0.00009 0.00019 -1.11586 D30 3.08803 -0.00009 0.00035 0.00008 0.00043 3.08846 D31 -2.74990 -0.00002 0.00373 -0.00418 -0.00046 -2.75036 D32 0.98512 0.00020 0.00677 -0.00084 0.00593 0.99105 D33 -0.63457 -0.00016 0.00089 -0.00366 -0.00277 -0.63735 D34 3.10045 0.00005 0.00393 -0.00032 0.00361 3.10406 D35 1.39612 -0.00017 0.00047 -0.00246 -0.00198 1.39414 D36 -1.15205 0.00004 0.00352 0.00088 0.00440 -1.14764 D37 0.81338 -0.00007 0.00223 0.00096 0.00320 0.81658 D38 -1.28387 -0.00010 0.00214 0.00069 0.00283 -1.28104 D39 2.91666 -0.00009 0.00245 0.00066 0.00312 2.91978 D40 -2.89673 0.00008 -0.00015 -0.00228 -0.00243 -2.89916 D41 1.28920 0.00005 -0.00025 -0.00255 -0.00279 1.28641 D42 -0.79345 0.00006 0.00007 -0.00258 -0.00251 -0.79596 D43 -0.43151 -0.00018 -0.00265 -0.00073 -0.00338 -0.43489 D44 -3.02198 -0.00002 0.00025 0.00186 0.00211 -3.01987 D45 -1.83795 -0.00045 -0.04674 -0.01059 -0.05733 -1.89527 Item Value Threshold Converged? Maximum Force 0.001637 0.000450 NO RMS Force 0.000304 0.000300 NO Maximum Displacement 0.058502 0.001800 NO RMS Displacement 0.010644 0.001200 NO Predicted change in Energy=-3.627327D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.132278 -0.321586 1.738539 2 6 0 -2.058270 -0.930219 0.838858 3 1 0 -1.907439 -1.965844 1.142297 4 1 0 -2.998230 -0.870633 0.288778 5 6 0 -0.901163 -0.478487 -0.038807 6 6 0 0.411080 -0.429934 0.759191 7 1 0 0.563908 -1.413078 1.207451 8 1 0 0.266596 0.272645 1.593384 9 6 0 1.630958 -0.071709 -0.027151 10 6 0 2.980911 -0.456277 0.456149 11 1 0 2.998574 -1.498867 0.772867 12 1 0 3.299395 0.157516 1.311690 13 1 0 3.721953 -0.319601 -0.331812 14 6 0 -0.782573 -1.348182 -1.281801 15 1 0 -0.514298 -2.361786 -0.985899 16 1 0 -0.005815 -0.974656 -1.946594 17 1 0 -1.729794 -1.379722 -1.819092 18 8 0 -1.183319 0.827357 -0.606503 19 8 0 -1.399412 1.779451 0.433689 20 1 0 -2.346920 1.928137 0.358833 21 8 0 1.623097 1.112392 -0.709074 22 1 0 0.709041 1.355222 -0.896534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088731 0.000000 3 H 1.763417 1.089653 0.000000 4 H 1.775706 1.090717 1.765732 0.000000 5 C 2.167768 1.520939 2.149379 2.158421 0.000000 6 C 2.727550 2.520778 2.807368 3.469712 1.536600 7 H 2.956827 2.691622 2.533248 3.718472 2.138470 8 H 2.475636 2.724186 3.152893 3.697049 2.142874 9 C 4.164378 3.885539 4.180384 4.708235 2.564614 10 C 5.273269 5.075868 5.161934 5.995818 3.913563 11 H 5.352023 5.089144 4.942015 6.049023 4.111927 12 H 5.469443 5.487377 5.625696 6.462470 4.457917 13 H 6.209539 5.929106 6.047575 6.771236 4.635116 14 C 3.463821 2.509839 2.742824 2.757518 1.521666 15 H 3.768665 2.786211 2.574263 3.165163 2.143236 16 H 4.304480 3.460244 3.760302 3.736610 2.165059 17 H 3.733414 2.715630 3.024057 2.512213 2.160617 18 O 2.778456 2.437967 3.374111 2.641704 1.451592 19 O 2.579550 2.817901 3.845445 3.098413 2.360040 20 H 2.647813 2.912721 3.996254 2.874409 2.835519 21 O 4.706373 4.485624 5.036645 5.126867 3.058111 22 H 4.222368 3.986582 4.693855 4.483665 2.586686 6 7 8 9 10 6 C 0.000000 7 H 1.091268 0.000000 8 H 1.100169 1.754708 0.000000 9 C 1.494912 2.112371 2.146206 0.000000 10 C 2.587772 2.705888 3.031854 1.484535 0.000000 11 H 2.799630 2.474636 3.357858 2.132412 1.089778 12 H 2.998785 3.156029 3.048028 2.151446 1.100056 13 H 3.487742 3.679440 3.999579 2.127564 1.090278 14 C 2.536462 2.830830 3.463311 3.004774 4.240258 15 H 2.762918 2.621709 3.768650 3.281124 4.234024 16 H 2.791379 3.234934 3.763165 2.679291 3.868130 17 H 3.483242 3.797649 4.284959 4.026984 5.312270 18 O 2.447041 3.370872 2.692482 3.010668 4.485282 19 O 2.874929 3.826954 2.528030 3.580826 4.917948 20 H 3.650664 4.511850 3.330951 4.468991 5.837866 21 O 2.450216 3.342596 2.801175 1.366446 2.379522 22 H 2.452955 3.480130 2.750895 1.908374 3.205101 11 12 13 14 15 11 H 0.000000 12 H 1.767605 0.000000 13 H 1.770384 1.762752 0.000000 14 C 4.305977 5.065154 4.717120 0.000000 15 H 4.022208 5.115667 4.748071 1.089460 0.000000 16 H 4.086150 4.777305 4.114958 1.088496 1.762277 17 H 5.393506 6.120263 5.749557 1.089450 1.770901 18 O 4.980181 4.921674 5.045063 2.312919 3.280574 19 O 5.495879 5.047806 5.587521 3.620150 4.466374 20 H 6.363182 5.993655 6.508497 3.984110 4.854920 21 O 3.302537 2.793787 2.568681 3.488509 4.088398 22 H 4.021776 3.608419 3.493076 3.111549 3.914166 16 17 18 19 20 16 H 0.000000 17 H 1.775510 0.000000 18 O 2.535667 2.576859 0.000000 19 O 3.897815 3.894168 1.426597 0.000000 20 H 4.384287 4.008258 1.870176 0.962019 0.000000 21 O 2.922427 4.322574 2.822718 3.299461 4.191289 22 H 2.653672 3.778749 1.985897 2.528842 3.353069 21 22 21 O 0.000000 22 H 0.964161 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.134789 -0.373894 -1.729281 2 6 0 2.049167 -0.968759 -0.821459 3 1 0 1.886648 -2.006604 -1.110958 4 1 0 2.987372 -0.913171 -0.267975 5 6 0 0.893986 -0.490194 0.044444 6 6 0 -0.414017 -0.436509 -0.760160 7 1 0 -0.577234 -1.423907 -1.195212 8 1 0 -0.257030 0.252330 -1.603503 9 6 0 -1.632739 -0.051941 0.015460 10 6 0 -2.985285 -0.426372 -0.468547 11 1 0 -3.014676 -1.473037 -0.770615 12 1 0 -3.292248 0.179192 -1.334104 13 1 0 -3.728009 -0.269288 0.314007 14 6 0 0.758988 -1.340658 1.299018 15 1 0 0.479280 -2.354909 1.016206 16 1 0 -0.015926 -0.948062 1.954915 17 1 0 1.703362 -1.376452 1.841031 18 8 0 1.190055 0.819917 0.594963 19 8 0 1.422693 1.754413 -0.457547 20 1 0 2.371658 1.892265 -0.380456 21 8 0 -1.612975 1.141501 0.680654 22 1 0 -0.696768 1.375493 0.868856 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3145044 1.1488738 0.9918645 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 512.1244063619 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 512.1101306357 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.66D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-p001.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000712 0.000495 0.001798 Ang= 0.23 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7542 S= 0.5021 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.037315997 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5021 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7541, 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 0.000014919 -0.000010011 -0.000015602 2 6 0.000035518 0.000056685 -0.000024549 3 1 0.000007979 0.000014868 -0.000030199 4 1 0.000017892 0.000004115 0.000002025 5 6 -0.000012189 -0.000042837 -0.000105450 6 6 0.000053392 -0.000014438 0.000030965 7 1 -0.000019916 0.000029998 -0.000020235 8 1 -0.000035908 -0.000009292 -0.000009523 9 6 0.000023035 -0.000019641 0.000035062 10 6 -0.000066436 0.000024228 -0.000003134 11 1 0.000000869 0.000009067 0.000007886 12 1 -0.000002171 -0.000009462 -0.000033687 13 1 -0.000014940 -0.000008632 0.000009509 14 6 -0.000038482 -0.000016193 0.000082461 15 1 0.000013432 0.000033506 -0.000001483 16 1 -0.000018020 0.000007206 0.000010458 17 1 0.000018709 0.000009761 0.000011399 18 8 -0.000011572 0.000123229 0.000221012 19 8 -0.000024680 -0.000146752 -0.000174605 20 1 0.000052026 -0.000027809 0.000009572 21 8 0.000055721 -0.000014595 -0.000023320 22 1 -0.000049178 0.000006999 0.000021437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000221012 RMS 0.000051414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000241068 RMS 0.000036102 Search for a local minimum. Step number 6 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.35D-05 DEPred=-3.63D-05 R= 9.25D-01 TightC=F SS= 1.41D+00 RLast= 6.92D-02 DXNew= 4.2426D-01 2.0750D-01 Trust test= 9.25D-01 RLast= 6.92D-02 DXMaxT set to 2.52D-01 ITU= 1 0 -1 1 1 0 Eigenvalues --- 0.00328 0.00367 0.00489 0.00657 0.00749 Eigenvalues --- 0.00849 0.01075 0.01594 0.02390 0.04081 Eigenvalues --- 0.04430 0.05443 0.05522 0.05545 0.05721 Eigenvalues --- 0.05741 0.05846 0.07218 0.07318 0.07362 Eigenvalues --- 0.09741 0.13108 0.14883 0.15977 0.15994 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16012 0.16118 0.16426 0.16862 0.17408 Eigenvalues --- 0.21999 0.23100 0.25644 0.26321 0.28487 Eigenvalues --- 0.29436 0.30409 0.32518 0.32881 0.32946 Eigenvalues --- 0.33546 0.33956 0.34046 0.34106 0.34130 Eigenvalues --- 0.34177 0.34201 0.34266 0.34379 0.34429 Eigenvalues --- 0.36372 0.42260 0.49439 0.51443 0.52718 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.82897212D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.93511 0.04901 0.02174 -0.00586 Iteration 1 RMS(Cart)= 0.00167243 RMS(Int)= 0.00000238 Iteration 2 RMS(Cart)= 0.00000244 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 2.05740 -0.00002 -0.00001 0.00000 -0.00001 2.05740 R2 2.05915 -0.00002 -0.00003 -0.00001 -0.00004 2.05910 R3 2.06116 -0.00002 -0.00003 0.00003 0.00000 2.06116 R4 2.87416 -0.00012 0.00008 -0.00034 -0.00026 2.87389 R5 2.90375 -0.00004 0.00004 -0.00008 -0.00004 2.90372 R6 2.87553 -0.00011 0.00004 -0.00034 -0.00030 2.87523 R7 2.74311 -0.00007 -0.00019 -0.00001 -0.00020 2.74291 R8 2.06220 -0.00004 -0.00003 -0.00005 -0.00009 2.06211 R9 2.07902 -0.00001 -0.00003 0.00005 0.00003 2.07904 R10 2.82497 -0.00005 0.00000 -0.00014 -0.00014 2.82484 R11 2.80537 -0.00009 0.00002 -0.00025 -0.00023 2.80513 R12 2.58221 -0.00001 -0.00008 0.00002 -0.00006 2.58215 R13 2.05938 -0.00001 -0.00003 0.00004 0.00001 2.05939 R14 2.07880 -0.00003 -0.00002 -0.00003 -0.00005 2.07875 R15 2.06033 -0.00002 -0.00002 0.00001 -0.00002 2.06031 R16 2.05878 -0.00003 -0.00004 -0.00002 -0.00006 2.05872 R17 2.05696 -0.00002 -0.00002 0.00000 -0.00002 2.05694 R18 2.05876 -0.00002 -0.00002 -0.00001 -0.00003 2.05873 R19 2.69588 -0.00024 -0.00043 -0.00052 -0.00094 2.69493 R20 1.81795 -0.00006 -0.00008 0.00005 -0.00003 1.81792 R21 1.82200 0.00004 -0.00009 0.00018 0.00010 1.82210 A1 1.88662 0.00002 -0.00003 0.00006 0.00003 1.88665 A2 1.90460 0.00001 -0.00003 0.00018 0.00014 1.90474 A3 1.94178 -0.00001 0.00003 0.00000 0.00003 1.94181 A4 1.88773 0.00001 -0.00001 -0.00001 -0.00002 1.88770 A5 1.91523 -0.00003 0.00004 -0.00021 -0.00017 1.91506 A6 1.92664 0.00000 0.00001 -0.00002 0.00000 1.92663 A7 1.93843 0.00000 -0.00003 -0.00016 -0.00018 1.93825 A8 1.94004 -0.00001 0.00002 -0.00015 -0.00013 1.93992 A9 1.92302 -0.00002 -0.00002 -0.00015 -0.00017 1.92285 A10 1.95597 0.00001 0.00000 0.00015 0.00015 1.95613 A11 1.91843 -0.00001 -0.00006 0.00005 -0.00001 1.91842 A12 1.78221 0.00003 0.00008 0.00030 0.00038 1.78259 A13 1.88016 0.00001 0.00002 -0.00002 0.00000 1.88016 A14 1.87738 -0.00002 0.00000 -0.00024 -0.00025 1.87713 A15 2.01670 -0.00006 0.00007 -0.00037 -0.00030 2.01640 A16 1.85695 0.00000 -0.00004 0.00010 0.00006 1.85701 A17 1.89407 0.00002 0.00003 0.00010 0.00013 1.89420 A18 1.93155 0.00005 -0.00009 0.00046 0.00037 1.93193 A19 2.10449 0.00001 0.00002 0.00010 0.00012 2.10462 A20 2.05495 0.00000 0.00007 -0.00002 0.00005 2.05500 A21 1.97380 0.00000 0.00013 -0.00006 0.00007 1.97387 A22 1.93605 0.00001 0.00000 0.00003 0.00003 1.93608 A23 1.95188 0.00000 -0.00001 0.00008 0.00008 1.95195 A24 1.92869 -0.00001 0.00004 -0.00006 -0.00002 1.92867 A25 1.87872 0.00000 -0.00001 0.00001 0.00000 1.87872 A26 1.89542 0.00000 -0.00001 0.00000 -0.00001 1.89541 A27 1.87062 0.00000 0.00000 -0.00007 -0.00007 1.87055 A28 1.90612 -0.00001 0.00002 0.00000 0.00002 1.90614 A29 1.93733 -0.00001 0.00003 -0.00014 -0.00011 1.93722 A30 1.93012 0.00000 0.00002 -0.00001 0.00001 1.93014 A31 1.88538 0.00001 -0.00002 0.00000 -0.00002 1.88536 A32 1.89770 0.00001 -0.00002 0.00020 0.00018 1.89788 A33 1.90623 0.00000 -0.00003 -0.00005 -0.00008 1.90614 A34 1.92268 -0.00004 0.00010 0.00012 0.00022 1.92289 A35 1.76767 -0.00002 0.00037 -0.00003 0.00033 1.76800 A36 1.89730 -0.00004 0.00035 -0.00048 -0.00013 1.89717 D1 0.93126 -0.00002 -0.00001 -0.00202 -0.00203 0.92923 D2 3.12173 -0.00001 -0.00001 -0.00205 -0.00206 3.11967 D3 -1.19873 0.00000 0.00009 -0.00186 -0.00178 -1.20051 D4 -1.15579 -0.00002 -0.00001 -0.00195 -0.00197 -1.15775 D5 1.03469 -0.00001 -0.00001 -0.00199 -0.00200 1.03269 D6 2.99741 0.00000 0.00009 -0.00180 -0.00172 2.99569 D7 3.04846 -0.00001 -0.00003 -0.00180 -0.00183 3.04663 D8 -1.04425 0.00000 -0.00003 -0.00184 -0.00186 -1.04611 D9 0.91847 0.00001 0.00007 -0.00165 -0.00158 0.91689 D10 0.96315 0.00000 -0.00009 -0.00064 -0.00073 0.96242 D11 -1.03231 0.00001 -0.00005 -0.00063 -0.00068 -1.03299 D12 3.08365 0.00000 0.00002 -0.00078 -0.00076 3.08289 D13 -1.21840 0.00001 -0.00010 -0.00044 -0.00054 -1.21894 D14 3.06933 0.00001 -0.00006 -0.00042 -0.00049 3.06885 D15 0.90211 0.00000 0.00001 -0.00058 -0.00057 0.90154 D16 3.09581 -0.00002 -0.00017 -0.00091 -0.00108 3.09473 D17 1.10035 -0.00002 -0.00013 -0.00090 -0.00103 1.09933 D18 -1.06687 -0.00003 -0.00006 -0.00105 -0.00111 -1.06798 D19 -1.14408 -0.00002 -0.00010 -0.00185 -0.00195 -1.14603 D20 3.06221 -0.00001 -0.00010 -0.00177 -0.00187 3.06034 D21 0.94357 0.00000 -0.00010 -0.00161 -0.00170 0.94187 D22 1.03657 -0.00001 -0.00011 -0.00206 -0.00217 1.03440 D23 -1.04032 -0.00001 -0.00012 -0.00198 -0.00210 -1.04241 D24 3.12423 0.00000 -0.00011 -0.00181 -0.00193 3.12230 D25 3.08873 0.00000 -0.00013 -0.00177 -0.00190 3.08683 D26 1.01184 0.00000 -0.00013 -0.00169 -0.00182 1.01002 D27 -1.10680 0.00001 -0.00013 -0.00152 -0.00165 -1.10845 D28 1.02592 -0.00002 -0.00034 -0.00107 -0.00141 1.02451 D29 -1.11586 0.00000 -0.00026 -0.00080 -0.00106 -1.11691 D30 3.08846 -0.00002 -0.00028 -0.00115 -0.00143 3.08703 D31 -2.75036 0.00000 0.00000 -0.00006 -0.00006 -2.75042 D32 0.99105 -0.00001 -0.00045 -0.00007 -0.00052 0.99052 D33 -0.63735 -0.00002 0.00010 -0.00027 -0.00017 -0.63751 D34 3.10406 -0.00002 -0.00035 -0.00028 -0.00063 3.10343 D35 1.39414 0.00002 0.00002 0.00017 0.00019 1.39433 D36 -1.14764 0.00001 -0.00043 0.00016 -0.00027 -1.14791 D37 0.81658 -0.00001 -0.00022 -0.00123 -0.00145 0.81513 D38 -1.28104 -0.00002 -0.00020 -0.00132 -0.00151 -1.28255 D39 2.91978 -0.00001 -0.00021 -0.00125 -0.00146 2.91832 D40 -2.89916 -0.00001 0.00019 -0.00121 -0.00101 -2.90018 D41 1.28641 -0.00001 0.00022 -0.00130 -0.00108 1.28533 D42 -0.79596 -0.00001 0.00020 -0.00123 -0.00102 -0.79699 D43 -0.43489 0.00003 0.00007 0.00160 0.00168 -0.43321 D44 -3.01987 0.00002 -0.00031 0.00154 0.00123 -3.01864 D45 -1.89527 0.00003 0.00358 0.00165 0.00523 -1.89005 Item Value Threshold Converged? Maximum Force 0.000241 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.007707 0.001800 NO RMS Displacement 0.001672 0.001200 NO Predicted change in Energy=-5.341816D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.130887 -0.322257 1.739055 2 6 0 -2.057978 -0.929567 0.838396 3 1 0 -1.908029 -1.965797 1.140115 4 1 0 -2.998092 -0.868225 0.288773 5 6 0 -0.900853 -0.477872 -0.039024 6 6 0 0.411123 -0.429402 0.759381 7 1 0 0.563380 -1.412305 1.208253 8 1 0 0.266378 0.273744 1.593069 9 6 0 1.631119 -0.072182 -0.027098 10 6 0 2.980868 -0.456763 0.456383 11 1 0 2.997900 -1.498723 0.775211 12 1 0 3.300262 0.158505 1.310490 13 1 0 3.721660 -0.322247 -0.332171 14 6 0 -0.782220 -1.347609 -1.281789 15 1 0 -0.512071 -2.360699 -0.985942 16 1 0 -0.006667 -0.973007 -1.947364 17 1 0 -1.729860 -1.380563 -1.818222 18 8 0 -1.182985 0.828028 -0.606327 19 8 0 -1.400879 1.779328 0.433530 20 1 0 -2.349156 1.924059 0.360917 21 8 0 1.623565 1.111133 -0.710322 22 1 0 0.709425 1.354559 -0.896861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088728 0.000000 3 H 1.763411 1.089630 0.000000 4 H 1.775794 1.090717 1.765697 0.000000 5 C 2.167664 1.520799 2.149114 2.158295 0.000000 6 C 2.726364 2.520489 2.807834 3.469407 1.536582 7 H 2.954493 2.690975 2.533546 3.718272 2.138421 8 H 2.474553 2.723989 3.154165 3.696221 2.142682 9 C 4.163475 3.885051 4.180159 4.707765 2.564295 10 C 5.271943 5.075376 5.161975 5.995445 3.913264 11 H 5.349535 5.088205 4.941604 6.048642 4.111617 12 H 5.469203 5.487942 5.627431 6.462766 4.458199 13 H 6.208244 5.928177 6.046675 6.770431 4.634413 14 C 3.463488 2.509482 2.741390 2.757999 1.521506 15 H 3.768477 2.786786 2.573861 3.167440 2.143091 16 H 4.304123 3.459800 3.759432 3.736296 2.164829 17 H 3.732968 2.714531 3.020927 2.512037 2.160473 18 O 2.778937 2.437617 3.373605 2.640661 1.451484 19 O 2.579528 2.816701 3.844792 3.095412 2.359721 20 H 2.644398 2.907912 3.991582 2.867607 2.833162 21 O 4.706376 4.485169 5.036246 5.125989 3.057494 22 H 4.222220 3.985833 4.693091 4.482430 2.585863 6 7 8 9 10 6 C 0.000000 7 H 1.091222 0.000000 8 H 1.100182 1.754723 0.000000 9 C 1.494839 2.112366 2.146421 0.000000 10 C 2.587691 2.706034 3.032186 1.484412 0.000000 11 H 2.799127 2.474244 3.357341 2.132325 1.089781 12 H 2.999413 3.157280 3.049194 2.151370 1.100029 13 H 3.487495 3.679113 4.000091 2.127432 1.090269 14 C 2.536444 2.831101 3.463113 3.004192 4.239774 15 H 2.761946 2.621171 3.767966 3.278712 4.231536 16 H 2.792226 3.236643 3.763457 2.679786 3.869093 17 H 3.483181 3.797302 4.284694 4.026930 5.312080 18 O 2.446931 3.370695 2.691697 3.010825 4.485278 19 O 2.875417 3.826882 2.528055 3.582357 4.919384 20 H 3.649205 4.509120 3.329078 4.469689 5.838372 21 O 2.450162 3.342553 2.801569 1.366413 2.379447 22 H 2.452476 3.479708 2.750310 1.908297 3.204936 11 12 13 14 15 11 H 0.000000 12 H 1.767583 0.000000 13 H 1.770373 1.762678 0.000000 14 C 4.306204 5.065071 4.715727 0.000000 15 H 4.020517 5.114085 4.744173 1.089429 0.000000 16 H 4.088547 4.778045 4.114944 1.088484 1.762229 17 H 5.393660 6.120432 5.748691 1.089434 1.770979 18 O 4.980183 4.921581 5.045180 2.313062 3.280581 19 O 5.496510 5.049441 5.589573 3.619778 4.465949 20 H 6.362239 5.994564 6.510075 3.982158 4.852634 21 O 3.302568 2.793294 2.568964 3.487089 4.085404 22 H 4.021711 3.607683 3.493439 3.110448 3.911922 16 17 18 19 20 16 H 0.000000 17 H 1.775435 0.000000 18 O 2.534922 2.577912 0.000000 19 O 3.897157 3.894037 1.426097 0.000000 20 H 4.382740 4.006582 1.869974 0.962003 0.000000 21 O 2.920886 4.322204 2.822710 3.301840 4.194153 22 H 2.652152 3.778877 1.985664 2.530564 3.355780 21 22 21 O 0.000000 22 H 0.964212 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.133373 -0.376025 -1.729654 2 6 0 2.048432 -0.969394 -0.820794 3 1 0 1.886225 -2.007780 -1.108435 4 1 0 2.986791 -0.912513 -0.267702 5 6 0 0.893415 -0.490101 0.044680 6 6 0 -0.414207 -0.435880 -0.760471 7 1 0 -0.577358 -1.423020 -1.196018 8 1 0 -0.256479 0.253325 -1.603394 9 6 0 -1.632923 -0.051520 0.015121 10 6 0 -2.985426 -0.425274 -0.469155 11 1 0 -3.014727 -1.471372 -0.773198 12 1 0 -3.292856 0.181851 -1.333417 13 1 0 -3.727923 -0.269819 0.313927 14 6 0 0.757765 -1.340361 1.299126 15 1 0 0.475647 -2.353953 1.016465 16 1 0 -0.015779 -0.946168 1.955663 17 1 0 1.702467 -1.378044 1.840407 18 8 0 1.190145 0.819969 0.594656 19 8 0 1.425206 1.753377 -0.457603 20 1 0 2.374969 1.886709 -0.382616 21 8 0 -1.612879 1.141238 0.681464 22 1 0 -0.696464 1.375321 0.868799 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3154523 1.1486643 0.9919496 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 512.1573966820 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 512.1431172571 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.66D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-p001.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000023 0.000061 0.000243 Ang= 0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5021 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.037316621 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5021 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7541, 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 -0.000003574 -0.000014690 -0.000009527 2 6 -0.000000960 0.000015482 0.000019868 3 1 -0.000005528 0.000002309 -0.000013412 4 1 0.000006995 -0.000000920 0.000005431 5 6 -0.000011015 -0.000069420 -0.000006279 6 6 0.000019068 0.000011960 -0.000004587 7 1 -0.000005608 0.000008923 -0.000005753 8 1 -0.000008721 -0.000006795 -0.000011643 9 6 0.000012264 -0.000030417 0.000055545 10 6 -0.000012098 -0.000004764 -0.000000336 11 1 0.000001760 0.000011295 0.000002473 12 1 -0.000002720 0.000001254 -0.000018631 13 1 0.000001971 -0.000008868 0.000003777 14 6 -0.000012186 0.000005456 0.000016784 15 1 0.000008881 0.000016252 -0.000003564 16 1 -0.000007155 -0.000003256 -0.000003565 17 1 0.000010627 0.000002207 0.000003720 18 8 0.000019426 0.000032648 -0.000011118 19 8 -0.000026155 0.000000545 -0.000009115 20 1 0.000027150 0.000002521 0.000007311 21 8 -0.000005447 0.000019706 -0.000023604 22 1 -0.000006975 0.000008571 0.000006225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069420 RMS 0.000016222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033798 RMS 0.000010319 Search for a local minimum. Step number 7 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -6.25D-07 DEPred=-5.34D-07 R= 1.17D+00 Trust test= 1.17D+00 RLast= 1.09D-02 DXMaxT set to 2.52D-01 ITU= 0 1 0 -1 1 1 0 Eigenvalues --- 0.00249 0.00357 0.00486 0.00704 0.00736 Eigenvalues --- 0.00796 0.01092 0.01559 0.02384 0.04091 Eigenvalues --- 0.04446 0.05437 0.05517 0.05539 0.05689 Eigenvalues --- 0.05739 0.05897 0.07214 0.07318 0.07626 Eigenvalues --- 0.09659 0.13031 0.15035 0.15927 0.15995 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16046 0.16143 0.16406 0.16914 0.17541 Eigenvalues --- 0.22034 0.23144 0.26303 0.26672 0.28567 Eigenvalues --- 0.29386 0.30956 0.32863 0.32928 0.33214 Eigenvalues --- 0.33550 0.33992 0.34053 0.34113 0.34165 Eigenvalues --- 0.34177 0.34225 0.34260 0.34390 0.34458 Eigenvalues --- 0.35439 0.43450 0.49868 0.51628 0.52831 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.48740252D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.26753 -0.25371 -0.00478 -0.00522 -0.00382 Iteration 1 RMS(Cart)= 0.00145815 RMS(Int)= 0.00000135 Iteration 2 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05740 -0.00002 0.00001 -0.00005 -0.00004 2.05736 R2 2.05910 -0.00001 0.00000 -0.00002 -0.00002 2.05908 R3 2.06116 -0.00001 0.00001 -0.00003 -0.00002 2.06114 R4 2.87389 0.00000 -0.00006 0.00005 -0.00001 2.87388 R5 2.90372 -0.00001 0.00000 0.00000 0.00000 2.90372 R6 2.87523 -0.00002 -0.00007 -0.00008 -0.00015 2.87508 R7 2.74291 0.00003 -0.00004 0.00011 0.00008 2.74298 R8 2.06211 -0.00001 -0.00001 -0.00004 -0.00005 2.06206 R9 2.07904 -0.00001 0.00002 -0.00004 -0.00002 2.07903 R10 2.82484 -0.00002 -0.00003 -0.00007 -0.00010 2.82474 R11 2.80513 -0.00001 -0.00005 -0.00004 -0.00009 2.80504 R12 2.58215 0.00003 -0.00001 0.00008 0.00008 2.58223 R13 2.05939 -0.00001 0.00001 -0.00004 -0.00002 2.05937 R14 2.07875 -0.00001 0.00000 -0.00005 -0.00005 2.07871 R15 2.06031 0.00000 0.00001 0.00000 0.00001 2.06032 R16 2.05872 -0.00001 0.00000 -0.00005 -0.00005 2.05867 R17 2.05694 0.00000 0.00001 -0.00001 0.00000 2.05693 R18 2.05873 -0.00001 0.00000 -0.00004 -0.00003 2.05870 R19 2.69493 0.00000 -0.00022 -0.00001 -0.00023 2.69470 R20 1.81792 -0.00003 0.00002 -0.00006 -0.00003 1.81789 R21 1.82210 0.00001 0.00005 0.00002 0.00006 1.82216 A1 1.88665 0.00000 0.00000 0.00002 0.00003 1.88668 A2 1.90474 0.00000 0.00004 -0.00001 0.00003 1.90477 A3 1.94181 0.00001 0.00001 0.00015 0.00016 1.94197 A4 1.88770 0.00000 -0.00001 -0.00010 -0.00011 1.88759 A5 1.91506 -0.00001 -0.00004 -0.00005 -0.00010 1.91497 A6 1.92663 0.00000 0.00000 -0.00002 -0.00002 1.92662 A7 1.93825 0.00000 -0.00005 0.00006 0.00001 1.93825 A8 1.93992 -0.00001 -0.00003 0.00005 0.00002 1.93994 A9 1.92285 0.00001 -0.00004 0.00015 0.00010 1.92295 A10 1.95613 0.00001 0.00005 0.00007 0.00012 1.95625 A11 1.91842 -0.00002 -0.00001 -0.00029 -0.00030 1.91812 A12 1.78259 0.00000 0.00009 -0.00004 0.00005 1.78263 A13 1.88016 0.00001 0.00002 0.00006 0.00007 1.88024 A14 1.87713 -0.00001 -0.00008 -0.00014 -0.00022 1.87691 A15 2.01640 -0.00002 -0.00011 -0.00009 -0.00019 2.01621 A16 1.85701 0.00000 0.00002 0.00004 0.00006 1.85708 A17 1.89420 0.00001 0.00004 0.00007 0.00011 1.89432 A18 1.93193 0.00001 0.00011 0.00007 0.00018 1.93211 A19 2.10462 0.00002 0.00004 0.00019 0.00023 2.10485 A20 2.05500 -0.00002 0.00000 -0.00001 -0.00002 2.05499 A21 1.97387 0.00000 0.00001 0.00007 0.00008 1.97395 A22 1.93608 0.00001 0.00000 0.00006 0.00006 1.93614 A23 1.95195 -0.00001 0.00003 -0.00007 -0.00004 1.95191 A24 1.92867 0.00001 -0.00001 0.00006 0.00006 1.92872 A25 1.87872 0.00000 0.00000 0.00003 0.00003 1.87875 A26 1.89541 -0.00001 0.00000 -0.00003 -0.00004 1.89538 A27 1.87055 0.00000 -0.00002 -0.00005 -0.00008 1.87047 A28 1.90614 0.00000 0.00000 -0.00001 -0.00001 1.90613 A29 1.93722 0.00001 -0.00003 0.00005 0.00002 1.93723 A30 1.93014 0.00000 0.00001 0.00002 0.00003 1.93016 A31 1.88536 0.00000 0.00000 -0.00007 -0.00007 1.88529 A32 1.89788 0.00000 0.00005 0.00007 0.00012 1.89801 A33 1.90614 -0.00001 -0.00002 -0.00006 -0.00009 1.90606 A34 1.92289 0.00000 0.00003 0.00005 0.00008 1.92297 A35 1.76800 0.00001 0.00005 0.00018 0.00023 1.76823 A36 1.89717 0.00000 -0.00008 0.00007 -0.00001 1.89715 D1 0.92923 -0.00001 -0.00057 -0.00121 -0.00178 0.92745 D2 3.11967 0.00000 -0.00057 -0.00104 -0.00161 3.11806 D3 -1.20051 0.00000 -0.00050 -0.00098 -0.00148 -1.20199 D4 -1.15775 -0.00002 -0.00056 -0.00130 -0.00185 -1.15961 D5 1.03269 0.00000 -0.00055 -0.00113 -0.00168 1.03101 D6 2.99569 0.00000 -0.00048 -0.00107 -0.00155 2.99414 D7 3.04663 -0.00001 -0.00052 -0.00113 -0.00164 3.04499 D8 -1.04611 0.00000 -0.00051 -0.00096 -0.00147 -1.04758 D9 0.91689 0.00001 -0.00044 -0.00090 -0.00134 0.91555 D10 0.96242 0.00000 -0.00016 -0.00073 -0.00089 0.96152 D11 -1.03299 0.00000 -0.00016 -0.00074 -0.00089 -1.03388 D12 3.08289 0.00000 -0.00016 -0.00065 -0.00082 3.08207 D13 -1.21894 0.00000 -0.00013 -0.00089 -0.00101 -1.21995 D14 3.06885 0.00000 -0.00012 -0.00090 -0.00101 3.06783 D15 0.90154 0.00000 -0.00013 -0.00081 -0.00094 0.90060 D16 3.09473 0.00000 -0.00025 -0.00071 -0.00096 3.09377 D17 1.09933 0.00000 -0.00025 -0.00071 -0.00096 1.09837 D18 -1.06798 0.00000 -0.00026 -0.00063 -0.00089 -1.06887 D19 -1.14603 0.00000 -0.00054 -0.00129 -0.00183 -1.14787 D20 3.06034 0.00000 -0.00052 -0.00123 -0.00175 3.05859 D21 0.94187 0.00000 -0.00047 -0.00120 -0.00167 0.94020 D22 1.03440 0.00000 -0.00059 -0.00113 -0.00172 1.03268 D23 -1.04241 0.00001 -0.00057 -0.00106 -0.00163 -1.04404 D24 3.12230 0.00001 -0.00052 -0.00103 -0.00155 3.12075 D25 3.08683 -0.00002 -0.00053 -0.00145 -0.00199 3.08485 D26 1.01002 -0.00001 -0.00051 -0.00139 -0.00190 1.00812 D27 -1.10845 -0.00001 -0.00046 -0.00136 -0.00182 -1.11027 D28 1.02451 0.00001 -0.00036 0.00071 0.00035 1.02486 D29 -1.11691 0.00001 -0.00027 0.00074 0.00047 -1.11645 D30 3.08703 0.00000 -0.00037 0.00081 0.00044 3.08747 D31 -2.75042 0.00000 -0.00007 -0.00051 -0.00058 -2.75100 D32 0.99052 -0.00001 -0.00015 -0.00098 -0.00113 0.98940 D33 -0.63751 0.00000 -0.00009 -0.00044 -0.00053 -0.63804 D34 3.10343 -0.00001 -0.00017 -0.00091 -0.00108 3.10235 D35 1.39433 0.00001 0.00002 -0.00031 -0.00028 1.39404 D36 -1.14791 0.00000 -0.00005 -0.00078 -0.00083 -1.14875 D37 0.81513 -0.00001 -0.00037 -0.00132 -0.00170 0.81343 D38 -1.28255 -0.00001 -0.00039 -0.00136 -0.00175 -1.28430 D39 2.91832 -0.00001 -0.00038 -0.00129 -0.00167 2.91666 D40 -2.90018 -0.00001 -0.00031 -0.00090 -0.00121 -2.90138 D41 1.28533 -0.00001 -0.00033 -0.00093 -0.00126 1.28407 D42 -0.79699 -0.00001 -0.00031 -0.00086 -0.00117 -0.79816 D43 -0.43321 0.00002 0.00045 0.00072 0.00117 -0.43204 D44 -3.01864 0.00000 0.00037 0.00024 0.00061 -3.01803 D45 -1.89005 0.00000 0.00126 -0.00057 0.00069 -1.88935 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.005794 0.001800 NO RMS Displacement 0.001458 0.001200 NO Predicted change in Energy=-1.440968D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.130286 -0.323991 1.739771 2 6 0 -2.058080 -0.929850 0.838104 3 1 0 -1.908885 -1.966698 1.138033 4 1 0 -2.998294 -0.866949 0.288844 5 6 0 -0.900865 -0.477801 -0.039004 6 6 0 0.410962 -0.429297 0.759647 7 1 0 0.562882 -1.411948 1.209120 8 1 0 0.266038 0.274394 1.592833 9 6 0 1.631014 -0.072787 -0.026967 10 6 0 2.980809 -0.456632 0.456816 11 1 0 2.997677 -1.497774 0.778277 12 1 0 3.300821 0.160712 1.309160 13 1 0 3.721321 -0.324368 -0.332387 14 6 0 -0.782006 -1.347046 -1.281993 15 1 0 -0.510023 -2.359750 -0.986600 16 1 0 -0.007584 -0.971163 -1.948157 17 1 0 -1.730004 -1.381243 -1.817679 18 8 0 -1.182785 0.828388 -0.605850 19 8 0 -1.400268 1.779399 0.434188 20 1 0 -2.348601 1.924030 0.362349 21 8 0 1.623211 1.109579 -0.711913 22 1 0 0.708950 1.352932 -0.898133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088707 0.000000 3 H 1.763404 1.089620 0.000000 4 H 1.775791 1.090709 1.765611 0.000000 5 C 2.167758 1.520794 2.149032 2.158270 0.000000 6 C 2.725743 2.520492 2.808642 3.469326 1.536582 7 H 2.952693 2.690635 2.534252 3.718320 2.138457 8 H 2.474272 2.724214 3.155887 3.695797 2.142510 9 C 4.163153 3.884883 4.180312 4.707539 2.564096 10 C 5.271325 5.075404 5.162699 5.995519 3.913269 11 H 5.347733 5.087908 4.942031 6.048897 4.111803 12 H 5.469670 5.488993 5.629937 6.463435 4.458633 13 H 6.207668 5.927743 6.046371 6.770048 4.634028 14 C 3.463460 2.509427 2.740502 2.758614 1.521425 15 H 3.768642 2.787586 2.573979 3.169653 2.142994 16 H 4.304128 3.459695 3.759070 3.736226 2.164768 17 H 3.732755 2.713775 3.018442 2.512070 2.160409 18 O 2.779870 2.437734 3.373553 2.640212 1.451525 19 O 2.581032 2.817072 3.845430 3.094830 2.359718 20 H 2.645478 2.907813 3.991592 2.866543 2.832987 21 O 4.706869 4.484832 5.036018 5.125084 3.056720 22 H 4.222780 3.985231 4.692438 4.481121 2.584799 6 7 8 9 10 6 C 0.000000 7 H 1.091197 0.000000 8 H 1.100174 1.754737 0.000000 9 C 1.494786 2.112385 2.146496 0.000000 10 C 2.587773 2.706467 3.032312 1.484362 0.000000 11 H 2.798765 2.474110 3.356476 2.132317 1.089769 12 H 3.000227 3.159047 3.050132 2.151282 1.100005 13 H 3.487409 3.678969 4.000496 2.127430 1.090272 14 C 2.536479 2.831709 3.462959 3.003579 4.239702 15 H 2.761203 2.621190 3.767553 3.276451 4.229801 16 H 2.793027 3.238537 3.763627 2.680122 3.870288 17 H 3.483181 3.797339 4.284496 4.026804 5.312250 18 O 2.446709 3.370546 2.690763 3.010762 4.485093 19 O 2.874859 3.826118 2.526672 3.582168 4.918759 20 H 3.648449 4.508049 3.327420 4.469472 5.837730 21 O 2.450137 3.342568 2.802018 1.366456 2.379500 22 H 2.452217 3.479427 2.750332 1.908352 3.204958 11 12 13 14 15 11 H 0.000000 12 H 1.767571 0.000000 13 H 1.770343 1.762611 0.000000 14 C 4.307370 5.065262 4.714613 0.000000 15 H 4.020169 5.113294 4.740786 1.089404 0.000000 16 H 4.091743 4.778786 4.115069 1.088482 1.762161 17 H 5.394770 6.120781 5.748046 1.089418 1.771023 18 O 4.980272 4.920953 5.045185 2.313073 3.280519 19 O 5.495470 5.048363 5.589647 3.619694 4.465840 20 H 6.361166 5.993473 6.510139 3.982212 4.852917 21 O 3.302743 2.792751 2.569496 3.484976 4.081958 22 H 4.021834 3.607121 3.493964 3.108082 3.908673 16 17 18 19 20 16 H 0.000000 17 H 1.775366 0.000000 18 O 2.534023 2.578847 0.000000 19 O 3.896246 3.894778 1.425974 0.000000 20 H 4.381888 4.007495 1.870018 0.961985 0.000000 21 O 2.918437 4.320991 2.822044 3.302065 4.194360 22 H 2.649035 3.777536 1.984751 2.530960 3.356127 21 22 21 O 0.000000 22 H 0.964247 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.132907 -0.377865 -1.730168 2 6 0 2.048513 -0.969806 -0.820352 3 1 0 1.886932 -2.008760 -1.106252 4 1 0 2.986945 -0.911522 -0.267547 5 6 0 0.893387 -0.490044 0.044707 6 6 0 -0.413995 -0.435584 -0.760819 7 1 0 -0.576891 -1.422446 -1.197028 8 1 0 -0.255904 0.254185 -1.603202 9 6 0 -1.632804 -0.051802 0.014810 10 6 0 -2.985343 -0.424621 -0.469932 11 1 0 -3.014567 -1.469923 -0.776667 12 1 0 -3.293202 0.184693 -1.332470 13 1 0 -3.727652 -0.271345 0.313763 14 6 0 0.757275 -1.339841 1.299320 15 1 0 0.473220 -2.352967 1.017026 16 1 0 -0.015138 -0.944298 1.956371 17 1 0 1.702263 -1.378934 1.839968 18 8 0 1.190031 0.820248 0.594308 19 8 0 1.424911 1.753384 -0.458065 20 1 0 2.374742 1.886472 -0.383748 21 8 0 -1.612438 1.139997 0.682943 22 1 0 -0.695890 1.373870 0.870064 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3155997 1.1486957 0.9922004 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 512.1801560524 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 512.1658754186 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.66D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-p001.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000032 0.000018 0.000018 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5021 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.037316757 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5021 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7541, 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 -0.000004502 0.000000956 -0.000001503 2 6 -0.000002178 0.000009949 0.000002028 3 1 -0.000001148 -0.000002632 -0.000001739 4 1 0.000001313 0.000002264 0.000001284 5 6 0.000010542 -0.000023896 0.000039329 6 6 -0.000001783 0.000006871 -0.000013124 7 1 0.000002247 -0.000004356 0.000001658 8 1 0.000003743 -0.000010152 -0.000002052 9 6 0.000003302 -0.000007212 0.000017616 10 6 0.000003361 -0.000001218 -0.000000298 11 1 -0.000003544 0.000006032 0.000000888 12 1 0.000001844 0.000005772 -0.000003905 13 1 0.000004436 -0.000005755 -0.000000870 14 6 -0.000004765 0.000005885 -0.000012322 15 1 0.000001718 -0.000001011 -0.000002662 16 1 -0.000002808 -0.000006889 -0.000001640 17 1 -0.000000036 -0.000003004 -0.000002585 18 8 -0.000013245 -0.000002602 -0.000063603 19 8 -0.000015357 0.000028699 0.000043648 20 1 0.000005362 -0.000004907 -0.000007239 21 8 -0.000002836 0.000000296 -0.000005894 22 1 0.000014331 0.000006911 0.000012986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063603 RMS 0.000013113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043775 RMS 0.000009733 Search for a local minimum. Step number 8 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.35D-07 DEPred=-1.44D-07 R= 9.39D-01 Trust test= 9.39D-01 RLast= 8.92D-03 DXMaxT set to 2.52D-01 ITU= 0 0 1 0 -1 1 1 0 Eigenvalues --- 0.00184 0.00357 0.00505 0.00665 0.00708 Eigenvalues --- 0.00888 0.01085 0.01564 0.02463 0.04096 Eigenvalues --- 0.04449 0.05464 0.05527 0.05577 0.05685 Eigenvalues --- 0.05744 0.05982 0.07213 0.07317 0.07908 Eigenvalues --- 0.09736 0.13209 0.15352 0.15895 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16034 Eigenvalues --- 0.16091 0.16213 0.16628 0.16989 0.17649 Eigenvalues --- 0.22078 0.23275 0.26251 0.27033 0.28728 Eigenvalues --- 0.29694 0.31289 0.32660 0.32947 0.33107 Eigenvalues --- 0.33636 0.34027 0.34093 0.34114 0.34172 Eigenvalues --- 0.34199 0.34253 0.34324 0.34417 0.34587 Eigenvalues --- 0.36115 0.43309 0.49642 0.52408 0.53022 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.32536936D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.83587 0.36674 -0.18275 -0.01293 -0.00693 Iteration 1 RMS(Cart)= 0.00056243 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05736 0.00000 0.00001 -0.00002 -0.00001 2.05735 R2 2.05908 0.00000 0.00001 0.00000 0.00000 2.05909 R3 2.06114 0.00000 0.00001 -0.00002 -0.00001 2.06113 R4 2.87388 0.00000 -0.00007 0.00005 -0.00001 2.87387 R5 2.90372 0.00002 -0.00001 0.00007 0.00005 2.90377 R6 2.87508 0.00002 -0.00004 0.00003 -0.00001 2.87506 R7 2.74298 0.00003 0.00000 0.00011 0.00010 2.74309 R8 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R9 2.07903 -0.00001 0.00002 -0.00004 -0.00002 2.07901 R10 2.82474 0.00001 -0.00001 0.00000 -0.00001 2.82472 R11 2.80504 0.00000 -0.00003 0.00000 -0.00003 2.80501 R12 2.58223 0.00000 0.00000 0.00004 0.00004 2.58226 R13 2.05937 -0.00001 0.00002 -0.00003 -0.00002 2.05935 R14 2.07871 0.00000 0.00001 -0.00002 -0.00001 2.07870 R15 2.06032 0.00000 0.00001 0.00001 0.00001 2.06033 R16 2.05867 0.00000 0.00001 -0.00002 -0.00001 2.05867 R17 2.05693 0.00000 0.00001 -0.00001 -0.00001 2.05693 R18 2.05870 0.00000 0.00001 -0.00001 0.00000 2.05870 R19 2.69470 0.00004 -0.00004 0.00010 0.00006 2.69476 R20 1.81789 -0.00001 0.00003 -0.00004 -0.00001 1.81788 R21 1.82216 -0.00001 0.00004 -0.00003 0.00001 1.82217 A1 1.88668 0.00000 0.00001 0.00003 0.00004 1.88671 A2 1.90477 0.00000 0.00003 -0.00005 -0.00001 1.90476 A3 1.94197 0.00000 -0.00003 0.00009 0.00006 1.94204 A4 1.88759 0.00000 0.00002 -0.00005 -0.00003 1.88756 A5 1.91497 0.00000 -0.00003 0.00000 -0.00003 1.91494 A6 1.92662 0.00000 0.00000 -0.00002 -0.00002 1.92659 A7 1.93825 0.00000 -0.00003 0.00004 0.00001 1.93826 A8 1.93994 0.00000 -0.00003 0.00003 0.00000 1.93993 A9 1.92295 -0.00001 -0.00005 -0.00002 -0.00007 1.92289 A10 1.95625 0.00000 0.00001 0.00005 0.00006 1.95631 A11 1.91812 0.00002 0.00006 -0.00002 0.00004 1.91816 A12 1.78263 -0.00001 0.00005 -0.00009 -0.00004 1.78259 A13 1.88024 -0.00001 -0.00001 -0.00004 -0.00005 1.88018 A14 1.87691 0.00000 -0.00002 -0.00001 -0.00003 1.87688 A15 2.01621 0.00003 -0.00006 0.00011 0.00005 2.01626 A16 1.85708 0.00000 0.00001 -0.00003 -0.00002 1.85706 A17 1.89432 -0.00001 0.00000 -0.00004 -0.00003 1.89428 A18 1.93211 -0.00001 0.00007 0.00000 0.00007 1.93217 A19 2.10485 0.00001 -0.00002 0.00012 0.00010 2.10495 A20 2.05499 0.00001 -0.00001 0.00002 0.00001 2.05500 A21 1.97395 -0.00002 -0.00003 -0.00004 -0.00007 1.97387 A22 1.93614 0.00000 -0.00001 0.00001 0.00000 1.93614 A23 1.95191 0.00000 0.00003 -0.00005 -0.00002 1.95189 A24 1.92872 0.00001 -0.00002 0.00006 0.00004 1.92877 A25 1.87875 0.00000 0.00000 0.00003 0.00003 1.87878 A26 1.89538 0.00000 0.00001 -0.00002 -0.00002 1.89536 A27 1.87047 0.00000 0.00000 -0.00003 -0.00004 1.87044 A28 1.90613 0.00000 0.00000 -0.00001 -0.00001 1.90612 A29 1.93723 0.00001 -0.00003 0.00008 0.00005 1.93728 A30 1.93016 0.00000 -0.00001 0.00003 0.00003 1.93019 A31 1.88529 -0.00001 0.00001 -0.00006 -0.00005 1.88524 A32 1.89801 0.00000 0.00002 0.00000 0.00002 1.89803 A33 1.90606 0.00000 0.00000 -0.00004 -0.00003 1.90602 A34 1.92297 -0.00001 0.00000 -0.00008 -0.00008 1.92289 A35 1.76823 -0.00002 -0.00007 -0.00002 -0.00008 1.76815 A36 1.89715 0.00001 -0.00012 0.00010 -0.00002 1.89713 D1 0.92745 0.00001 -0.00013 -0.00040 -0.00053 0.92692 D2 3.11806 0.00000 -0.00016 -0.00029 -0.00044 3.11762 D3 -1.20199 -0.00001 -0.00015 -0.00039 -0.00054 -1.20253 D4 -1.15961 0.00000 -0.00010 -0.00049 -0.00059 -1.16020 D5 1.03101 0.00000 -0.00013 -0.00038 -0.00051 1.03050 D6 2.99414 -0.00001 -0.00012 -0.00048 -0.00060 2.99354 D7 3.04499 0.00000 -0.00010 -0.00042 -0.00052 3.04447 D8 -1.04758 0.00000 -0.00013 -0.00030 -0.00044 -1.04802 D9 0.91555 -0.00001 -0.00012 -0.00040 -0.00053 0.91502 D10 0.96152 0.00000 0.00003 0.00009 0.00012 0.96165 D11 -1.03388 0.00001 0.00003 0.00015 0.00019 -1.03369 D12 3.08207 0.00000 -0.00001 0.00009 0.00008 3.08215 D13 -1.21995 0.00000 0.00009 -0.00002 0.00007 -1.21988 D14 3.06783 0.00001 0.00009 0.00005 0.00014 3.06797 D15 0.90060 0.00000 0.00005 -0.00002 0.00003 0.90062 D16 3.09377 0.00000 -0.00001 0.00008 0.00007 3.09384 D17 1.09837 0.00000 -0.00001 0.00014 0.00013 1.09850 D18 -1.06887 0.00000 -0.00005 0.00007 0.00003 -1.06884 D19 -1.14787 0.00000 -0.00008 -0.00066 -0.00074 -1.14860 D20 3.05859 0.00000 -0.00008 -0.00062 -0.00070 3.05790 D21 0.94020 -0.00001 -0.00006 -0.00065 -0.00070 0.93950 D22 1.03268 -0.00001 -0.00014 -0.00055 -0.00068 1.03200 D23 -1.04404 0.00000 -0.00013 -0.00051 -0.00064 -1.04469 D24 3.12075 -0.00001 -0.00011 -0.00054 -0.00065 3.12010 D25 3.08485 0.00001 -0.00004 -0.00060 -0.00064 3.08421 D26 1.00812 0.00001 -0.00003 -0.00056 -0.00060 1.00753 D27 -1.11027 0.00001 -0.00001 -0.00059 -0.00060 -1.11087 D28 1.02486 -0.00001 -0.00026 -0.00054 -0.00080 1.02406 D29 -1.11645 -0.00001 -0.00023 -0.00056 -0.00079 -1.11723 D30 3.08747 -0.00001 -0.00029 -0.00056 -0.00085 3.08662 D31 -2.75100 0.00001 0.00006 0.00016 0.00022 -2.75078 D32 0.98940 0.00001 0.00018 -0.00001 0.00017 0.98956 D33 -0.63804 0.00000 0.00001 0.00015 0.00017 -0.63787 D34 3.10235 0.00001 0.00013 -0.00002 0.00011 3.10247 D35 1.39404 -0.00001 0.00007 0.00009 0.00016 1.39420 D36 -1.14875 0.00000 0.00019 -0.00008 0.00011 -1.14864 D37 0.81343 -0.00001 0.00004 -0.00101 -0.00096 0.81247 D38 -1.28430 -0.00001 0.00003 -0.00102 -0.00099 -1.28529 D39 2.91666 -0.00001 0.00003 -0.00099 -0.00096 2.91570 D40 -2.90138 0.00000 -0.00006 -0.00082 -0.00089 -2.90227 D41 1.28407 0.00000 -0.00008 -0.00084 -0.00091 1.28316 D42 -0.79816 0.00000 -0.00007 -0.00080 -0.00088 -0.79904 D43 -0.43204 0.00001 0.00013 0.00065 0.00078 -0.43126 D44 -3.01803 0.00001 0.00023 0.00043 0.00067 -3.01736 D45 -1.88935 0.00000 0.00007 -0.00014 -0.00007 -1.88942 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001960 0.001800 NO RMS Displacement 0.000562 0.001200 YES Predicted change in Energy=-5.761025D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.129949 -0.324144 1.740004 2 6 0 -2.058027 -0.929684 0.838107 3 1 0 -1.909167 -1.966710 1.137597 4 1 0 -2.998275 -0.866263 0.288974 5 6 0 -0.900774 -0.477756 -0.039002 6 6 0 0.411067 -0.429265 0.759677 7 1 0 0.562946 -1.411950 1.209090 8 1 0 0.266078 0.274341 1.592910 9 6 0 1.631171 -0.072777 -0.026851 10 6 0 2.980957 -0.456832 0.456743 11 1 0 2.997516 -1.497752 0.778903 12 1 0 3.301485 0.160988 1.308540 13 1 0 3.721300 -0.325406 -0.332768 14 6 0 -0.782009 -1.347012 -1.281984 15 1 0 -0.509393 -2.359553 -0.986633 16 1 0 -0.008043 -0.970843 -1.948511 17 1 0 -1.730195 -1.381706 -1.817301 18 8 0 -1.182714 0.828456 -0.605926 19 8 0 -1.401225 1.779216 0.434168 20 1 0 -2.349541 1.923556 0.361594 21 8 0 1.623530 1.109703 -0.711641 22 1 0 0.709263 1.353531 -0.897232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088702 0.000000 3 H 1.763424 1.089622 0.000000 4 H 1.775774 1.090704 1.765588 0.000000 5 C 2.167794 1.520787 2.149005 2.158244 0.000000 6 C 2.725593 2.520515 2.808923 3.469315 1.536609 7 H 2.952436 2.690671 2.534603 3.718425 2.138441 8 H 2.474019 2.724127 3.156154 3.695569 2.142506 9 C 4.163050 3.884923 4.180540 4.707562 2.564157 10 C 5.271217 5.075469 5.163003 5.995582 3.913316 11 H 5.347146 5.087703 4.942076 6.048828 4.111694 12 H 5.470099 5.489557 5.630915 6.463879 4.459019 13 H 6.207536 5.927624 6.046322 6.769917 4.633906 14 C 3.463468 2.509416 2.740233 2.758779 1.521418 15 H 3.768772 2.787914 2.574110 3.170429 2.142975 16 H 4.304167 3.459677 3.759000 3.736143 2.164792 17 H 3.732648 2.713483 3.017562 2.511992 2.160419 18 O 2.780131 2.437716 3.373508 2.639921 1.451579 19 O 2.580769 2.816504 3.845098 3.093576 2.359717 20 H 2.645825 2.907408 3.991275 2.865174 2.832967 21 O 4.706920 4.484940 5.036263 5.125111 3.056891 22 H 4.222646 3.985269 4.692622 4.481117 2.585032 6 7 8 9 10 6 C 0.000000 7 H 1.091196 0.000000 8 H 1.100163 1.754714 0.000000 9 C 1.494779 2.112354 2.146531 0.000000 10 C 2.587830 2.706484 3.032500 1.484346 0.000000 11 H 2.798527 2.473773 3.356140 2.132298 1.089760 12 H 3.000694 3.159686 3.050804 2.151247 1.100000 13 H 3.487387 3.678737 4.000811 2.127451 1.090279 14 C 2.536547 2.831708 3.462988 3.003743 4.239753 15 H 2.760953 2.620890 3.767332 3.276056 4.229211 16 H 2.793429 3.238989 3.763945 2.680731 3.870862 17 H 3.483241 3.797164 4.284523 4.027131 5.312403 18 O 2.446808 3.370612 2.690896 3.010896 4.485240 19 O 2.875369 3.826488 2.527298 3.582993 4.919750 20 H 3.648999 4.508484 3.328290 4.470156 5.838622 21 O 2.450157 3.342571 2.802046 1.366475 2.379445 22 H 2.452067 3.479351 2.749886 1.908358 3.204880 11 12 13 14 15 11 H 0.000000 12 H 1.767578 0.000000 13 H 1.770331 1.762589 0.000000 14 C 4.307527 5.065550 4.714285 0.000000 15 H 4.019730 5.113095 4.739626 1.089399 0.000000 16 H 4.092653 4.779372 4.115241 1.088478 1.762122 17 H 5.394905 6.121159 5.747905 1.089415 1.771031 18 O 4.980293 4.921252 5.045331 2.313067 3.280503 19 O 5.496025 5.049620 5.590875 3.619656 4.465809 20 H 6.361644 5.994784 6.511150 3.981849 4.852719 21 O 3.302784 2.792261 2.569770 3.485306 4.081754 22 H 4.021859 3.606550 3.494254 3.108836 3.908978 16 17 18 19 20 16 H 0.000000 17 H 1.775340 0.000000 18 O 2.533745 2.579143 0.000000 19 O 3.896273 3.894709 1.426004 0.000000 20 H 4.381409 4.006985 1.869980 0.961979 0.000000 21 O 2.918998 4.321698 2.822283 3.303070 4.195174 22 H 2.649987 3.778757 1.984979 2.531402 3.356465 21 22 21 O 0.000000 22 H 0.964251 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.132489 -0.378342 -1.730386 2 6 0 2.048307 -0.969939 -0.820333 3 1 0 1.886914 -2.009051 -1.105771 4 1 0 2.986793 -0.911255 -0.267670 5 6 0 0.893214 -0.490125 0.044729 6 6 0 -0.414180 -0.435514 -0.760818 7 1 0 -0.577175 -1.422394 -1.196948 8 1 0 -0.255938 0.254133 -1.603258 9 6 0 -1.632984 -0.051575 0.014729 10 6 0 -2.985572 -0.424425 -0.469805 11 1 0 -3.014625 -1.469522 -0.777223 12 1 0 -3.293865 0.185406 -1.331814 13 1 0 -3.727698 -0.271871 0.314213 14 6 0 0.757089 -1.339896 1.299350 15 1 0 0.472262 -2.352815 1.017112 16 1 0 -0.014807 -0.943950 1.956761 17 1 0 1.702258 -1.379611 1.839631 18 8 0 1.190059 0.820159 0.594383 19 8 0 1.426084 1.752980 -0.458055 20 1 0 2.375909 1.885661 -0.383008 21 8 0 -1.612611 1.140346 0.682683 22 1 0 -0.696014 1.374563 0.869158 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3157879 1.1485097 0.9920657 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 512.1669746968 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 512.1526943054 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.66D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-p001.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000019 0.000011 0.000081 Ang= 0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5021 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.037316802 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5021 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7541, 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 -0.000002299 0.000001135 -0.000002990 2 6 0.000001805 -0.000006887 0.000005265 3 1 -0.000000785 -0.000002269 0.000000362 4 1 -0.000001636 0.000001079 -0.000001340 5 6 0.000000619 0.000005833 0.000017971 6 6 -0.000013010 -0.000000170 -0.000022395 7 1 0.000001116 -0.000004548 0.000004431 8 1 0.000004389 0.000000628 0.000002484 9 6 -0.000003080 0.000010861 0.000003895 10 6 0.000009344 -0.000008940 0.000001521 11 1 -0.000002148 0.000002021 0.000000742 12 1 0.000001020 0.000005521 -0.000000945 13 1 0.000003088 -0.000003802 -0.000001093 14 6 0.000005449 -0.000002312 -0.000010392 15 1 -0.000000617 -0.000006933 -0.000002841 16 1 0.000002005 -0.000000244 0.000001251 17 1 -0.000001335 -0.000001535 -0.000001108 18 8 0.000000149 -0.000012397 -0.000025926 19 8 -0.000002462 0.000026856 0.000023929 20 1 0.000002045 0.000001008 -0.000001121 21 8 -0.000023619 -0.000003703 0.000010009 22 1 0.000019960 -0.000001205 -0.000001709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026856 RMS 0.000008702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035119 RMS 0.000005594 Search for a local minimum. Step number 9 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -4.51D-08 DEPred=-5.76D-08 R= 7.82D-01 Trust test= 7.82D-01 RLast= 3.88D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 1 0 -1 1 1 0 Eigenvalues --- 0.00189 0.00357 0.00509 0.00589 0.00706 Eigenvalues --- 0.00896 0.01267 0.01568 0.02683 0.04112 Eigenvalues --- 0.04468 0.05458 0.05528 0.05569 0.05686 Eigenvalues --- 0.05742 0.05955 0.07212 0.07318 0.08275 Eigenvalues --- 0.09766 0.13195 0.15282 0.15910 0.15999 Eigenvalues --- 0.16000 0.16000 0.16003 0.16032 0.16100 Eigenvalues --- 0.16112 0.16220 0.16639 0.16984 0.17770 Eigenvalues --- 0.22094 0.22998 0.26273 0.26821 0.29557 Eigenvalues --- 0.29835 0.31129 0.32935 0.33056 0.33621 Eigenvalues --- 0.33849 0.34033 0.34113 0.34119 0.34183 Eigenvalues --- 0.34217 0.34258 0.34368 0.34536 0.34701 Eigenvalues --- 0.35895 0.42520 0.50165 0.52577 0.53593 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-6.46961075D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.09870 0.00288 -0.20086 0.09976 -0.00048 Iteration 1 RMS(Cart)= 0.00022898 RMS(Int)= 0.00000006 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 2.05735 0.00000 0.00000 0.00000 -0.00001 2.05734 R2 2.05909 0.00000 0.00000 0.00001 0.00001 2.05910 R3 2.06113 0.00000 0.00000 0.00000 0.00000 2.06114 R4 2.87387 0.00001 0.00002 -0.00003 0.00000 2.87387 R5 2.90377 -0.00001 0.00001 -0.00003 -0.00002 2.90375 R6 2.87506 0.00002 0.00001 0.00003 0.00005 2.87511 R7 2.74309 0.00001 0.00004 0.00002 0.00006 2.74315 R8 2.06206 0.00001 0.00000 0.00001 0.00002 2.06208 R9 2.07901 0.00000 -0.00001 0.00001 0.00000 2.07901 R10 2.82472 0.00000 0.00000 -0.00001 -0.00001 2.82472 R11 2.80501 0.00001 0.00001 0.00001 0.00002 2.80503 R12 2.58226 -0.00001 0.00002 -0.00002 -0.00001 2.58226 R13 2.05935 0.00000 0.00000 -0.00001 -0.00001 2.05934 R14 2.07870 0.00000 0.00000 0.00000 0.00000 2.07870 R15 2.06033 0.00000 0.00000 0.00001 0.00001 2.06034 R16 2.05867 0.00001 0.00000 0.00002 0.00002 2.05868 R17 2.05693 0.00000 0.00000 0.00000 0.00000 2.05692 R18 2.05870 0.00000 0.00000 0.00000 0.00000 2.05870 R19 2.69476 0.00004 0.00008 0.00004 0.00012 2.69487 R20 1.81788 0.00000 0.00000 0.00000 -0.00001 1.81787 R21 1.82217 -0.00002 0.00000 -0.00003 -0.00003 1.82214 A1 1.88671 0.00000 0.00000 0.00003 0.00003 1.88674 A2 1.90476 0.00000 -0.00001 -0.00001 -0.00002 1.90474 A3 1.94204 0.00000 0.00002 -0.00001 0.00001 1.94204 A4 1.88756 0.00000 -0.00001 0.00001 0.00000 1.88756 A5 1.91494 0.00000 0.00000 0.00000 0.00000 1.91494 A6 1.92659 0.00000 0.00000 -0.00001 -0.00002 1.92657 A7 1.93826 0.00000 0.00002 -0.00002 0.00000 1.93826 A8 1.93993 0.00000 0.00001 -0.00002 0.00000 1.93993 A9 1.92289 0.00000 0.00002 0.00000 0.00002 1.92290 A10 1.95631 0.00000 0.00000 -0.00002 -0.00002 1.95629 A11 1.91816 0.00000 -0.00003 0.00002 0.00000 1.91816 A12 1.78259 0.00000 -0.00004 0.00004 0.00000 1.78259 A13 1.88018 0.00000 0.00000 -0.00001 -0.00001 1.88018 A14 1.87688 0.00000 0.00000 0.00001 0.00001 1.87689 A15 2.01626 0.00001 0.00002 0.00003 0.00004 2.01631 A16 1.85706 0.00000 0.00000 -0.00003 -0.00003 1.85703 A17 1.89428 0.00000 0.00000 0.00000 -0.00001 1.89427 A18 1.93217 -0.00001 -0.00001 -0.00001 -0.00002 1.93216 A19 2.10495 0.00001 0.00002 0.00004 0.00006 2.10501 A20 2.05500 0.00000 -0.00001 0.00001 0.00000 2.05500 A21 1.97387 0.00000 -0.00001 -0.00002 -0.00003 1.97385 A22 1.93614 0.00000 0.00000 -0.00001 -0.00001 1.93614 A23 1.95189 0.00000 -0.00001 -0.00001 -0.00003 1.95186 A24 1.92877 0.00000 0.00001 0.00001 0.00002 1.92879 A25 1.87878 0.00000 0.00001 0.00003 0.00003 1.87881 A26 1.89536 0.00000 0.00000 0.00000 -0.00001 1.89535 A27 1.87044 0.00000 0.00000 -0.00001 -0.00002 1.87042 A28 1.90612 0.00001 0.00000 0.00004 0.00003 1.90615 A29 1.93728 0.00000 0.00002 -0.00002 -0.00001 1.93727 A30 1.93019 0.00000 0.00000 0.00000 0.00001 1.93020 A31 1.88524 0.00000 -0.00001 -0.00001 -0.00002 1.88522 A32 1.89803 0.00000 0.00000 -0.00002 -0.00002 1.89801 A33 1.90602 0.00000 0.00000 0.00001 0.00000 1.90603 A34 1.92289 0.00001 -0.00002 0.00002 0.00000 1.92288 A35 1.76815 0.00000 -0.00002 -0.00004 -0.00006 1.76808 A36 1.89713 0.00001 0.00001 0.00004 0.00005 1.89718 D1 0.92692 0.00000 -0.00003 0.00009 0.00006 0.92698 D2 3.11762 0.00000 0.00000 0.00004 0.00004 3.11766 D3 -1.20253 0.00000 -0.00003 0.00008 0.00005 -1.20248 D4 -1.16020 0.00000 -0.00005 0.00007 0.00002 -1.16018 D5 1.03050 0.00000 -0.00002 0.00001 -0.00001 1.03049 D6 2.99354 0.00000 -0.00005 0.00005 0.00001 2.99354 D7 3.04447 0.00000 -0.00004 0.00006 0.00003 3.04449 D8 -1.04802 0.00000 -0.00001 0.00001 0.00000 -1.04801 D9 0.91502 0.00000 -0.00003 0.00005 0.00002 0.91504 D10 0.96165 0.00000 -0.00001 -0.00005 -0.00006 0.96158 D11 -1.03369 0.00000 -0.00001 -0.00002 -0.00004 -1.03373 D12 3.08215 0.00000 -0.00001 -0.00005 -0.00005 3.08210 D13 -1.21988 0.00000 -0.00005 0.00000 -0.00005 -1.21992 D14 3.06797 0.00000 -0.00005 0.00003 -0.00002 3.06795 D15 0.90062 0.00000 -0.00004 0.00001 -0.00003 0.90059 D16 3.09384 0.00000 0.00001 -0.00005 -0.00004 3.09380 D17 1.09850 0.00000 0.00001 -0.00003 -0.00001 1.09849 D18 -1.06884 0.00000 0.00002 -0.00005 -0.00003 -1.06887 D19 -1.14860 0.00000 -0.00006 0.00007 0.00001 -1.14860 D20 3.05790 0.00000 -0.00006 0.00007 0.00001 3.05791 D21 0.93950 0.00000 -0.00007 0.00008 0.00001 0.93951 D22 1.03200 0.00000 -0.00002 0.00002 -0.00001 1.03199 D23 -1.04469 0.00000 -0.00002 0.00002 0.00000 -1.04469 D24 3.12010 0.00000 -0.00003 0.00002 -0.00001 3.12009 D25 3.08421 0.00000 -0.00007 0.00006 -0.00001 3.08420 D26 1.00753 0.00000 -0.00007 0.00006 -0.00001 1.00752 D27 -1.11087 0.00000 -0.00008 0.00007 -0.00001 -1.11089 D28 1.02406 0.00000 0.00010 0.00015 0.00025 1.02432 D29 -1.11723 0.00000 0.00007 0.00017 0.00024 -1.11699 D30 3.08662 0.00001 0.00010 0.00015 0.00026 3.08687 D31 -2.75078 0.00000 -0.00003 0.00006 0.00003 -2.75075 D32 0.98956 0.00000 -0.00004 0.00002 -0.00003 0.98954 D33 -0.63787 0.00000 -0.00002 0.00006 0.00004 -0.63783 D34 3.10247 0.00000 -0.00003 0.00002 -0.00001 3.10245 D35 1.39420 0.00000 -0.00003 0.00002 -0.00001 1.39420 D36 -1.14864 0.00000 -0.00005 -0.00001 -0.00006 -1.14870 D37 0.81247 0.00000 -0.00012 -0.00052 -0.00065 0.81182 D38 -1.28529 0.00000 -0.00012 -0.00054 -0.00066 -1.28595 D39 2.91570 0.00000 -0.00012 -0.00053 -0.00064 2.91506 D40 -2.90227 0.00000 -0.00011 -0.00048 -0.00059 -2.90286 D41 1.28316 0.00000 -0.00011 -0.00050 -0.00061 1.28255 D42 -0.79904 0.00000 -0.00011 -0.00048 -0.00059 -0.79962 D43 -0.43126 0.00000 0.00003 0.00003 0.00006 -0.43120 D44 -3.01736 0.00000 0.00001 -0.00002 -0.00002 -3.01738 D45 -1.88942 0.00000 -0.00048 0.00026 -0.00022 -1.88965 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001092 0.001800 YES RMS Displacement 0.000229 0.001200 YES Predicted change in Energy=-1.171487D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0887 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0896 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0907 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5208 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5366 -DE/DX = 0.0 ! ! R6 R(5,14) 1.5214 -DE/DX = 0.0 ! ! R7 R(5,18) 1.4516 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0912 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1002 -DE/DX = 0.0 ! ! R10 R(6,9) 1.4948 -DE/DX = 0.0 ! ! R11 R(9,10) 1.4843 -DE/DX = 0.0 ! ! R12 R(9,21) 1.3665 -DE/DX = 0.0 ! ! R13 R(10,11) 1.0898 -DE/DX = 0.0 ! ! R14 R(10,12) 1.1 -DE/DX = 0.0 ! ! R15 R(10,13) 1.0903 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0894 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0885 -DE/DX = 0.0 ! ! R18 R(14,17) 1.0894 -DE/DX = 0.0 ! ! R19 R(18,19) 1.426 -DE/DX = 0.0 ! ! R20 R(19,20) 0.962 -DE/DX = 0.0 ! ! R21 R(21,22) 0.9643 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.1005 -DE/DX = 0.0 ! ! A2 A(1,2,4) 109.1346 -DE/DX = 0.0 ! ! A3 A(1,2,5) 111.2705 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.1492 -DE/DX = 0.0 ! ! A5 A(3,2,5) 109.7177 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.3855 -DE/DX = 0.0 ! ! A7 A(2,5,6) 111.0542 -DE/DX = 0.0 ! ! A8 A(2,5,14) 111.1501 -DE/DX = 0.0 ! ! A9 A(2,5,18) 110.1732 -DE/DX = 0.0 ! ! A10 A(6,5,14) 112.088 -DE/DX = 0.0 ! ! A11 A(6,5,18) 109.9024 -DE/DX = 0.0 ! ! A12 A(14,5,18) 102.1347 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.7266 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.5374 -DE/DX = 0.0 ! ! A15 A(5,6,9) 115.5234 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.4014 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.5344 -DE/DX = 0.0 ! ! A18 A(8,6,9) 110.7054 -DE/DX = 0.0 ! ! A19 A(6,9,10) 120.6049 -DE/DX = 0.0 ! ! A20 A(6,9,21) 117.7427 -DE/DX = 0.0 ! ! A21 A(10,9,21) 113.0946 -DE/DX = 0.0 ! ! A22 A(9,10,11) 110.9328 -DE/DX = 0.0 ! ! A23 A(9,10,12) 111.8351 -DE/DX = 0.0 ! ! A24 A(9,10,13) 110.5101 -DE/DX = 0.0 ! ! A25 A(11,10,12) 107.646 -DE/DX = 0.0 ! ! A26 A(11,10,13) 108.5962 -DE/DX = 0.0 ! ! A27 A(12,10,13) 107.1681 -DE/DX = 0.0 ! ! A28 A(5,14,15) 109.2126 -DE/DX = 0.0 ! ! A29 A(5,14,16) 110.998 -DE/DX = 0.0 ! ! A30 A(5,14,17) 110.5916 -DE/DX = 0.0 ! ! A31 A(15,14,16) 108.0163 -DE/DX = 0.0 ! ! A32 A(15,14,17) 108.7491 -DE/DX = 0.0 ! ! A33 A(16,14,17) 109.2071 -DE/DX = 0.0 ! ! A34 A(5,18,19) 110.1733 -DE/DX = 0.0 ! ! A35 A(18,19,20) 101.3073 -DE/DX = 0.0 ! ! A36 A(9,21,22) 108.6977 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 53.1085 -DE/DX = 0.0 ! ! D2 D(1,2,5,14) 178.6265 -DE/DX = 0.0 ! ! D3 D(1,2,5,18) -68.8997 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -66.4746 -DE/DX = 0.0 ! ! D5 D(3,2,5,14) 59.0434 -DE/DX = 0.0 ! ! D6 D(3,2,5,18) 171.5172 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 174.4351 -DE/DX = 0.0 ! ! D8 D(4,2,5,14) -60.0469 -DE/DX = 0.0 ! ! D9 D(4,2,5,18) 52.4269 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 55.0983 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -59.2263 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 176.5941 -DE/DX = 0.0 ! ! D13 D(14,5,6,7) -69.8938 -DE/DX = 0.0 ! ! D14 D(14,5,6,8) 175.7816 -DE/DX = 0.0 ! ! D15 D(14,5,6,9) 51.6019 -DE/DX = 0.0 ! ! D16 D(18,5,6,7) 177.264 -DE/DX = 0.0 ! ! D17 D(18,5,6,8) 62.9394 -DE/DX = 0.0 ! ! D18 D(18,5,6,9) -61.2402 -DE/DX = 0.0 ! ! D19 D(2,5,14,15) -65.8101 -DE/DX = 0.0 ! ! D20 D(2,5,14,16) 175.2046 -DE/DX = 0.0 ! ! D21 D(2,5,14,17) 53.8294 -DE/DX = 0.0 ! ! D22 D(6,5,14,15) 59.1291 -DE/DX = 0.0 ! ! D23 D(6,5,14,16) -59.8562 -DE/DX = 0.0 ! ! D24 D(6,5,14,17) 178.7686 -DE/DX = 0.0 ! ! D25 D(18,5,14,15) 176.7122 -DE/DX = 0.0 ! ! D26 D(18,5,14,16) 57.727 -DE/DX = 0.0 ! ! D27 D(18,5,14,17) -63.6482 -DE/DX = 0.0 ! ! D28 D(2,5,18,19) 58.6745 -DE/DX = 0.0 ! ! D29 D(6,5,18,19) -64.0128 -DE/DX = 0.0 ! ! D30 D(14,5,18,19) 176.8501 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -157.6079 -DE/DX = 0.0 ! ! D32 D(5,6,9,21) 56.6979 -DE/DX = 0.0 ! ! D33 D(7,6,9,10) -36.5475 -DE/DX = 0.0 ! ! D34 D(7,6,9,21) 177.7582 -DE/DX = 0.0 ! ! D35 D(8,6,9,10) 79.882 -DE/DX = 0.0 ! ! D36 D(8,6,9,21) -65.8122 -DE/DX = 0.0 ! ! D37 D(6,9,10,11) 46.5511 -DE/DX = 0.0 ! ! D38 D(6,9,10,12) -73.6415 -DE/DX = 0.0 ! ! D39 D(6,9,10,13) 167.0574 -DE/DX = 0.0 ! ! D40 D(21,9,10,11) -166.2878 -DE/DX = 0.0 ! ! D41 D(21,9,10,12) 73.5196 -DE/DX = 0.0 ! ! D42 D(21,9,10,13) -45.7815 -DE/DX = 0.0 ! ! D43 D(6,9,21,22) -24.7093 -DE/DX = 0.0 ! ! D44 D(10,9,21,22) -172.882 -DE/DX = 0.0 ! ! D45 D(5,18,19,20) -108.2559 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.129949 -0.324144 1.740004 2 6 0 -2.058027 -0.929684 0.838107 3 1 0 -1.909167 -1.966710 1.137597 4 1 0 -2.998275 -0.866263 0.288974 5 6 0 -0.900774 -0.477756 -0.039002 6 6 0 0.411067 -0.429265 0.759677 7 1 0 0.562946 -1.411950 1.209090 8 1 0 0.266078 0.274341 1.592910 9 6 0 1.631171 -0.072777 -0.026851 10 6 0 2.980957 -0.456832 0.456743 11 1 0 2.997516 -1.497752 0.778903 12 1 0 3.301485 0.160988 1.308540 13 1 0 3.721300 -0.325406 -0.332768 14 6 0 -0.782009 -1.347012 -1.281984 15 1 0 -0.509393 -2.359553 -0.986633 16 1 0 -0.008043 -0.970843 -1.948511 17 1 0 -1.730195 -1.381706 -1.817301 18 8 0 -1.182714 0.828456 -0.605926 19 8 0 -1.401225 1.779216 0.434168 20 1 0 -2.349541 1.923556 0.361594 21 8 0 1.623530 1.109703 -0.711641 22 1 0 0.709263 1.353531 -0.897232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088702 0.000000 3 H 1.763424 1.089622 0.000000 4 H 1.775774 1.090704 1.765588 0.000000 5 C 2.167794 1.520787 2.149005 2.158244 0.000000 6 C 2.725593 2.520515 2.808923 3.469315 1.536609 7 H 2.952436 2.690671 2.534603 3.718425 2.138441 8 H 2.474019 2.724127 3.156154 3.695569 2.142506 9 C 4.163050 3.884923 4.180540 4.707562 2.564157 10 C 5.271217 5.075469 5.163003 5.995582 3.913316 11 H 5.347146 5.087703 4.942076 6.048828 4.111694 12 H 5.470099 5.489557 5.630915 6.463879 4.459019 13 H 6.207536 5.927624 6.046322 6.769917 4.633906 14 C 3.463468 2.509416 2.740233 2.758779 1.521418 15 H 3.768772 2.787914 2.574110 3.170429 2.142975 16 H 4.304167 3.459677 3.759000 3.736143 2.164792 17 H 3.732648 2.713483 3.017562 2.511992 2.160419 18 O 2.780131 2.437716 3.373508 2.639921 1.451579 19 O 2.580769 2.816504 3.845098 3.093576 2.359717 20 H 2.645825 2.907408 3.991275 2.865174 2.832967 21 O 4.706920 4.484940 5.036263 5.125111 3.056891 22 H 4.222646 3.985269 4.692622 4.481117 2.585032 6 7 8 9 10 6 C 0.000000 7 H 1.091196 0.000000 8 H 1.100163 1.754714 0.000000 9 C 1.494779 2.112354 2.146531 0.000000 10 C 2.587830 2.706484 3.032500 1.484346 0.000000 11 H 2.798527 2.473773 3.356140 2.132298 1.089760 12 H 3.000694 3.159686 3.050804 2.151247 1.100000 13 H 3.487387 3.678737 4.000811 2.127451 1.090279 14 C 2.536547 2.831708 3.462988 3.003743 4.239753 15 H 2.760953 2.620890 3.767332 3.276056 4.229211 16 H 2.793429 3.238989 3.763945 2.680731 3.870862 17 H 3.483241 3.797164 4.284523 4.027131 5.312403 18 O 2.446808 3.370612 2.690896 3.010896 4.485240 19 O 2.875369 3.826488 2.527298 3.582993 4.919750 20 H 3.648999 4.508484 3.328290 4.470156 5.838622 21 O 2.450157 3.342571 2.802046 1.366475 2.379445 22 H 2.452067 3.479351 2.749886 1.908358 3.204880 11 12 13 14 15 11 H 0.000000 12 H 1.767578 0.000000 13 H 1.770331 1.762589 0.000000 14 C 4.307527 5.065550 4.714285 0.000000 15 H 4.019730 5.113095 4.739626 1.089399 0.000000 16 H 4.092653 4.779372 4.115241 1.088478 1.762122 17 H 5.394905 6.121159 5.747905 1.089415 1.771031 18 O 4.980293 4.921252 5.045331 2.313067 3.280503 19 O 5.496025 5.049620 5.590875 3.619656 4.465809 20 H 6.361644 5.994784 6.511150 3.981849 4.852719 21 O 3.302784 2.792261 2.569770 3.485306 4.081754 22 H 4.021859 3.606550 3.494254 3.108836 3.908978 16 17 18 19 20 16 H 0.000000 17 H 1.775340 0.000000 18 O 2.533745 2.579143 0.000000 19 O 3.896273 3.894709 1.426004 0.000000 20 H 4.381409 4.006985 1.869980 0.961979 0.000000 21 O 2.918998 4.321698 2.822283 3.303070 4.195174 22 H 2.649987 3.778757 1.984979 2.531402 3.356465 21 22 21 O 0.000000 22 H 0.964251 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.132489 -0.378342 -1.730386 2 6 0 2.048307 -0.969939 -0.820333 3 1 0 1.886914 -2.009051 -1.105771 4 1 0 2.986793 -0.911255 -0.267670 5 6 0 0.893214 -0.490125 0.044729 6 6 0 -0.414180 -0.435514 -0.760818 7 1 0 -0.577175 -1.422394 -1.196948 8 1 0 -0.255938 0.254133 -1.603258 9 6 0 -1.632984 -0.051575 0.014729 10 6 0 -2.985572 -0.424425 -0.469805 11 1 0 -3.014625 -1.469522 -0.777223 12 1 0 -3.293865 0.185406 -1.331814 13 1 0 -3.727698 -0.271871 0.314213 14 6 0 0.757089 -1.339896 1.299350 15 1 0 0.472262 -2.352815 1.017112 16 1 0 -0.014807 -0.943950 1.956761 17 1 0 1.702258 -1.379611 1.839631 18 8 0 1.190059 0.820159 0.594383 19 8 0 1.426084 1.752980 -0.458055 20 1 0 2.375909 1.885661 -0.383008 21 8 0 -1.612611 1.140346 0.682683 22 1 0 -0.696014 1.374563 0.869158 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3157879 1.1485097 0.9920657 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.32566 -19.32092 -19.25894 -10.35954 -10.32240 Alpha occ. eigenvalues -- -10.28695 -10.28515 -10.28208 -10.26878 -1.24700 Alpha occ. eigenvalues -- -1.14251 -1.03245 -0.90295 -0.85565 -0.80266 Alpha occ. eigenvalues -- -0.79670 -0.68387 -0.67523 -0.62776 -0.59459 Alpha occ. eigenvalues -- -0.58030 -0.55870 -0.54292 -0.52720 -0.50187 Alpha occ. eigenvalues -- -0.49357 -0.48388 -0.47459 -0.47095 -0.45952 Alpha occ. eigenvalues -- -0.45068 -0.44184 -0.42661 -0.41432 -0.39524 Alpha occ. eigenvalues -- -0.36524 -0.22588 Alpha virt. eigenvalues -- 0.02504 0.03340 0.03572 0.03933 0.05187 Alpha virt. eigenvalues -- 0.05227 0.05633 0.05962 0.06224 0.07422 Alpha virt. eigenvalues -- 0.07733 0.07884 0.08192 0.09347 0.10234 Alpha virt. eigenvalues -- 0.11073 0.11343 0.11852 0.11952 0.12325 Alpha virt. eigenvalues -- 0.12921 0.13162 0.13457 0.14188 0.14288 Alpha virt. eigenvalues -- 0.14680 0.15079 0.15471 0.16107 0.16642 Alpha virt. eigenvalues -- 0.17142 0.17402 0.17786 0.18492 0.19129 Alpha virt. eigenvalues -- 0.19712 0.20140 0.20197 0.21227 0.21391 Alpha virt. eigenvalues -- 0.22341 0.22862 0.23363 0.23667 0.24124 Alpha virt. eigenvalues -- 0.24382 0.25021 0.25294 0.25597 0.26928 Alpha virt. eigenvalues -- 0.27129 0.27251 0.27957 0.28294 0.28860 Alpha virt. eigenvalues -- 0.29364 0.29703 0.30171 0.31150 0.31823 Alpha virt. eigenvalues -- 0.32001 0.32408 0.32712 0.33950 0.34088 Alpha virt. eigenvalues -- 0.34728 0.34896 0.35070 0.35464 0.36189 Alpha virt. eigenvalues -- 0.36310 0.36709 0.37043 0.37342 0.37870 Alpha virt. eigenvalues -- 0.38320 0.38599 0.39375 0.39817 0.39980 Alpha virt. eigenvalues -- 0.40592 0.40932 0.41453 0.41546 0.41980 Alpha virt. eigenvalues -- 0.42301 0.42943 0.43559 0.43671 0.44415 Alpha virt. eigenvalues -- 0.45099 0.45506 0.45960 0.46315 0.46600 Alpha virt. eigenvalues -- 0.47137 0.47678 0.47888 0.48497 0.48660 Alpha virt. eigenvalues -- 0.49242 0.49311 0.49843 0.50354 0.50738 Alpha virt. eigenvalues -- 0.51457 0.51648 0.51987 0.52782 0.53010 Alpha virt. eigenvalues -- 0.53508 0.54308 0.54864 0.55817 0.56101 Alpha virt. eigenvalues -- 0.56507 0.57057 0.57198 0.58249 0.58877 Alpha virt. eigenvalues -- 0.59405 0.60205 0.60694 0.60817 0.61785 Alpha virt. eigenvalues -- 0.62274 0.62589 0.63098 0.63825 0.64691 Alpha virt. eigenvalues -- 0.65351 0.66046 0.67037 0.67374 0.68406 Alpha virt. eigenvalues -- 0.68866 0.69599 0.70451 0.71304 0.72175 Alpha virt. eigenvalues -- 0.73132 0.73283 0.74153 0.74270 0.74655 Alpha virt. eigenvalues -- 0.75894 0.76269 0.76803 0.77044 0.78232 Alpha virt. eigenvalues -- 0.78476 0.78896 0.79105 0.80143 0.80897 Alpha virt. eigenvalues -- 0.81686 0.82057 0.82730 0.83235 0.84029 Alpha virt. eigenvalues -- 0.84203 0.85196 0.85667 0.86006 0.86461 Alpha virt. eigenvalues -- 0.86658 0.87498 0.88905 0.89020 0.89563 Alpha virt. eigenvalues -- 0.90182 0.90778 0.90957 0.92262 0.92955 Alpha virt. eigenvalues -- 0.93335 0.93811 0.93989 0.94507 0.95395 Alpha virt. eigenvalues -- 0.96147 0.96357 0.96588 0.97807 0.98612 Alpha virt. eigenvalues -- 0.98838 0.99304 0.99724 1.00637 1.00991 Alpha virt. eigenvalues -- 1.01823 1.02592 1.03602 1.03851 1.04712 Alpha virt. eigenvalues -- 1.05355 1.05969 1.06208 1.06678 1.06948 Alpha virt. eigenvalues -- 1.08258 1.08916 1.09633 1.10110 1.10406 Alpha virt. eigenvalues -- 1.11740 1.12176 1.12387 1.13039 1.13900 Alpha virt. eigenvalues -- 1.14484 1.15331 1.15389 1.16138 1.16516 Alpha virt. eigenvalues -- 1.16893 1.18224 1.18427 1.19431 1.19727 Alpha virt. eigenvalues -- 1.21722 1.22041 1.22413 1.22928 1.23419 Alpha virt. eigenvalues -- 1.24558 1.25285 1.26204 1.27074 1.27489 Alpha virt. eigenvalues -- 1.28430 1.28494 1.29645 1.30030 1.31578 Alpha virt. eigenvalues -- 1.31831 1.32944 1.34205 1.34463 1.34598 Alpha virt. eigenvalues -- 1.35298 1.36805 1.37161 1.37797 1.38658 Alpha virt. eigenvalues -- 1.40099 1.41420 1.41439 1.42179 1.42943 Alpha virt. eigenvalues -- 1.43295 1.43557 1.43969 1.44514 1.44835 Alpha virt. eigenvalues -- 1.46000 1.47030 1.48130 1.48756 1.49913 Alpha virt. eigenvalues -- 1.50840 1.50961 1.51555 1.52746 1.53977 Alpha virt. eigenvalues -- 1.54047 1.54474 1.54855 1.55693 1.55867 Alpha virt. eigenvalues -- 1.56273 1.56943 1.57773 1.58718 1.59452 Alpha virt. eigenvalues -- 1.60368 1.60943 1.61093 1.61986 1.62393 Alpha virt. eigenvalues -- 1.63057 1.63223 1.63926 1.65045 1.65279 Alpha virt. eigenvalues -- 1.65660 1.66502 1.67468 1.68152 1.68412 Alpha virt. eigenvalues -- 1.68989 1.70662 1.71842 1.72261 1.72842 Alpha virt. eigenvalues -- 1.73713 1.73941 1.74905 1.75362 1.75547 Alpha virt. eigenvalues -- 1.76664 1.77801 1.78114 1.79364 1.80539 Alpha virt. eigenvalues -- 1.81043 1.81892 1.83290 1.83437 1.83713 Alpha virt. eigenvalues -- 1.85214 1.85729 1.86966 1.87931 1.88888 Alpha virt. eigenvalues -- 1.89668 1.90021 1.90677 1.92418 1.93133 Alpha virt. eigenvalues -- 1.94036 1.95147 1.95754 1.96217 1.97161 Alpha virt. eigenvalues -- 1.97713 1.98752 1.99490 2.00023 2.01289 Alpha virt. eigenvalues -- 2.01415 2.03654 2.03899 2.04619 2.05466 Alpha virt. eigenvalues -- 2.06188 2.07928 2.08593 2.09629 2.10921 Alpha virt. eigenvalues -- 2.11997 2.12584 2.13136 2.14219 2.14820 Alpha virt. eigenvalues -- 2.16259 2.16961 2.18472 2.19054 2.20314 Alpha virt. eigenvalues -- 2.21934 2.22596 2.23280 2.24574 2.25702 Alpha virt. eigenvalues -- 2.27604 2.27944 2.28452 2.29682 2.31460 Alpha virt. eigenvalues -- 2.31774 2.32856 2.36289 2.36982 2.37492 Alpha virt. eigenvalues -- 2.38587 2.39186 2.40833 2.42032 2.43690 Alpha virt. eigenvalues -- 2.44142 2.46555 2.47905 2.48410 2.50088 Alpha virt. eigenvalues -- 2.51319 2.52324 2.53554 2.55564 2.56894 Alpha virt. eigenvalues -- 2.58215 2.59095 2.60738 2.64548 2.66254 Alpha virt. eigenvalues -- 2.66940 2.69418 2.70355 2.72546 2.74174 Alpha virt. eigenvalues -- 2.76815 2.76987 2.78962 2.81847 2.84401 Alpha virt. eigenvalues -- 2.85522 2.87240 2.88635 2.92528 2.93237 Alpha virt. eigenvalues -- 2.96862 2.98217 2.99438 3.01475 3.02426 Alpha virt. eigenvalues -- 3.05622 3.06883 3.08205 3.08512 3.12389 Alpha virt. eigenvalues -- 3.14083 3.16641 3.17098 3.18112 3.19567 Alpha virt. eigenvalues -- 3.22031 3.23277 3.25354 3.26407 3.27999 Alpha virt. eigenvalues -- 3.31598 3.32976 3.33773 3.35163 3.36431 Alpha virt. eigenvalues -- 3.38533 3.40965 3.41244 3.42056 3.44254 Alpha virt. eigenvalues -- 3.44777 3.45879 3.46123 3.46724 3.47731 Alpha virt. eigenvalues -- 3.50052 3.51562 3.52253 3.53362 3.54165 Alpha virt. eigenvalues -- 3.54909 3.55043 3.58074 3.58369 3.59227 Alpha virt. eigenvalues -- 3.60160 3.61213 3.61973 3.63793 3.64934 Alpha virt. eigenvalues -- 3.65853 3.66848 3.67467 3.68332 3.69451 Alpha virt. eigenvalues -- 3.71230 3.72775 3.73167 3.73832 3.74929 Alpha virt. eigenvalues -- 3.75473 3.76748 3.77701 3.79189 3.79528 Alpha virt. eigenvalues -- 3.81178 3.81992 3.82390 3.83364 3.85245 Alpha virt. eigenvalues -- 3.86011 3.86985 3.87626 3.89618 3.90927 Alpha virt. eigenvalues -- 3.91541 3.92509 3.95328 3.95608 3.97110 Alpha virt. eigenvalues -- 3.98603 3.99172 4.00765 4.00992 4.01949 Alpha virt. eigenvalues -- 4.02358 4.03655 4.04387 4.05893 4.06739 Alpha virt. eigenvalues -- 4.08229 4.10972 4.12422 4.12724 4.13797 Alpha virt. eigenvalues -- 4.15089 4.15755 4.16337 4.18496 4.19575 Alpha virt. eigenvalues -- 4.20691 4.22237 4.22775 4.24077 4.26352 Alpha virt. eigenvalues -- 4.27346 4.27997 4.30866 4.31769 4.32596 Alpha virt. eigenvalues -- 4.33114 4.35098 4.37644 4.38782 4.39850 Alpha virt. eigenvalues -- 4.41140 4.41867 4.43505 4.44345 4.45223 Alpha virt. eigenvalues -- 4.45862 4.48164 4.48621 4.50882 4.52186 Alpha virt. eigenvalues -- 4.53627 4.54672 4.56341 4.57346 4.58061 Alpha virt. eigenvalues -- 4.58872 4.59780 4.60926 4.62359 4.64758 Alpha virt. eigenvalues -- 4.65770 4.66267 4.67484 4.68851 4.69397 Alpha virt. eigenvalues -- 4.70537 4.71647 4.73128 4.75313 4.76391 Alpha virt. eigenvalues -- 4.79559 4.79988 4.81040 4.82374 4.84765 Alpha virt. eigenvalues -- 4.86592 4.87840 4.89363 4.90854 4.92143 Alpha virt. eigenvalues -- 4.94032 4.96733 4.98662 4.99895 5.01556 Alpha virt. eigenvalues -- 5.03657 5.05102 5.06091 5.07492 5.10564 Alpha virt. eigenvalues -- 5.11344 5.12615 5.14502 5.15000 5.16355 Alpha virt. eigenvalues -- 5.17115 5.18346 5.18748 5.21197 5.21818 Alpha virt. eigenvalues -- 5.22775 5.24435 5.25930 5.27418 5.28856 Alpha virt. eigenvalues -- 5.30010 5.30291 5.31355 5.33751 5.35830 Alpha virt. eigenvalues -- 5.36086 5.38400 5.39704 5.42154 5.42496 Alpha virt. eigenvalues -- 5.46488 5.47830 5.49468 5.50567 5.51910 Alpha virt. eigenvalues -- 5.52212 5.56317 5.58981 5.59239 5.62898 Alpha virt. eigenvalues -- 5.63135 5.66416 5.68025 5.74634 5.77689 Alpha virt. eigenvalues -- 5.81621 5.83848 5.86273 5.88295 5.89862 Alpha virt. eigenvalues -- 5.91812 5.93259 5.95115 5.96776 5.98875 Alpha virt. eigenvalues -- 6.03051 6.05453 6.06090 6.06509 6.11216 Alpha virt. eigenvalues -- 6.14684 6.23480 6.32412 6.36159 6.39213 Alpha virt. eigenvalues -- 6.44721 6.46875 6.51653 6.53421 6.55545 Alpha virt. eigenvalues -- 6.60043 6.62391 6.64452 6.65819 6.68229 Alpha virt. eigenvalues -- 6.69836 6.72997 6.74404 6.77730 6.81178 Alpha virt. eigenvalues -- 6.82805 6.89397 6.92933 6.95655 7.00110 Alpha virt. eigenvalues -- 7.02228 7.03500 7.06460 7.07944 7.12610 Alpha virt. eigenvalues -- 7.15130 7.18631 7.22290 7.31023 7.35488 Alpha virt. eigenvalues -- 7.37653 7.40655 7.42703 7.53250 7.62278 Alpha virt. eigenvalues -- 7.76707 7.78340 7.89963 7.99512 8.23912 Alpha virt. eigenvalues -- 8.26354 8.41228 15.61522 15.89771 15.98120 Alpha virt. eigenvalues -- 16.48313 17.38533 17.67549 18.15943 19.01227 Alpha virt. eigenvalues -- 19.83936 Beta occ. eigenvalues -- -19.32567 -19.32088 -19.25533 -10.35914 -10.31150 Beta occ. eigenvalues -- -10.28739 -10.28516 -10.28200 -10.26933 -1.24694 Beta occ. eigenvalues -- -1.13137 -1.03220 -0.89976 -0.84507 -0.80237 Beta occ. eigenvalues -- -0.79436 -0.67975 -0.66653 -0.62557 -0.59205 Beta occ. eigenvalues -- -0.57375 -0.55484 -0.53684 -0.51783 -0.49455 Beta occ. eigenvalues -- -0.48748 -0.48202 -0.47363 -0.46764 -0.45621 Beta occ. eigenvalues -- -0.44846 -0.43594 -0.41225 -0.40433 -0.39378 Beta occ. eigenvalues -- -0.36374 Beta virt. eigenvalues -- 0.02520 0.03445 0.03845 0.04073 0.05129 Beta virt. eigenvalues -- 0.05496 0.05803 0.06021 0.06335 0.06772 Beta virt. eigenvalues -- 0.07854 0.08089 0.08361 0.08585 0.09596 Beta virt. eigenvalues -- 0.10353 0.11367 0.11588 0.12043 0.12157 Beta virt. eigenvalues -- 0.12469 0.13163 0.13406 0.13638 0.14370 Beta virt. eigenvalues -- 0.14528 0.14855 0.15393 0.15751 0.16395 Beta virt. eigenvalues -- 0.17128 0.17404 0.17630 0.17981 0.18630 Beta virt. eigenvalues -- 0.19353 0.20109 0.20311 0.20423 0.21445 Beta virt. eigenvalues -- 0.21636 0.22666 0.23029 0.23511 0.23814 Beta virt. eigenvalues -- 0.24377 0.24574 0.25296 0.25530 0.25801 Beta virt. eigenvalues -- 0.27171 0.27373 0.27556 0.28258 0.28405 Beta virt. eigenvalues -- 0.29091 0.29587 0.30135 0.30490 0.31435 Beta virt. eigenvalues -- 0.32160 0.32203 0.32626 0.33002 0.34114 Beta virt. eigenvalues -- 0.34281 0.35071 0.35088 0.35205 0.35697 Beta virt. eigenvalues -- 0.36298 0.36518 0.36870 0.37205 0.37557 Beta virt. eigenvalues -- 0.38112 0.38458 0.38679 0.39713 0.39948 Beta virt. eigenvalues -- 0.40112 0.40705 0.41167 0.41655 0.41894 Beta virt. eigenvalues -- 0.42194 0.42443 0.43140 0.43680 0.43925 Beta virt. eigenvalues -- 0.44540 0.45432 0.45726 0.46079 0.46431 Beta virt. eigenvalues -- 0.46739 0.47254 0.47861 0.48114 0.48588 Beta virt. eigenvalues -- 0.48742 0.49367 0.49464 0.50170 0.50476 Beta virt. eigenvalues -- 0.50936 0.51564 0.51754 0.52133 0.52884 Beta virt. eigenvalues -- 0.53114 0.53640 0.54421 0.54995 0.56075 Beta virt. eigenvalues -- 0.56220 0.56606 0.57190 0.57219 0.58359 Beta virt. eigenvalues -- 0.58901 0.59466 0.60298 0.60800 0.60993 Beta virt. eigenvalues -- 0.61849 0.62379 0.62716 0.63285 0.63919 Beta virt. eigenvalues -- 0.64737 0.65441 0.66156 0.67121 0.67422 Beta virt. eigenvalues -- 0.68559 0.69161 0.69670 0.70552 0.71380 Beta virt. eigenvalues -- 0.72190 0.73187 0.73403 0.74208 0.74326 Beta virt. eigenvalues -- 0.74744 0.75950 0.76357 0.76886 0.77097 Beta virt. eigenvalues -- 0.78347 0.78674 0.78858 0.79159 0.80224 Beta virt. eigenvalues -- 0.80981 0.81886 0.82129 0.82785 0.83293 Beta virt. eigenvalues -- 0.84179 0.84298 0.85317 0.85706 0.86159 Beta virt. eigenvalues -- 0.86531 0.86761 0.87604 0.88942 0.89005 Beta virt. eigenvalues -- 0.89803 0.90214 0.90805 0.91051 0.92308 Beta virt. eigenvalues -- 0.92953 0.93415 0.93866 0.94056 0.94589 Beta virt. eigenvalues -- 0.95498 0.96235 0.96480 0.96642 0.97896 Beta virt. eigenvalues -- 0.98683 0.98861 0.99616 0.99753 1.00708 Beta virt. eigenvalues -- 1.01073 1.01888 1.02624 1.03796 1.03923 Beta virt. eigenvalues -- 1.04789 1.05495 1.06051 1.06251 1.06752 Beta virt. eigenvalues -- 1.06956 1.08386 1.08980 1.09728 1.10081 Beta virt. eigenvalues -- 1.10414 1.11744 1.12272 1.12411 1.13100 Beta virt. eigenvalues -- 1.13925 1.14539 1.15397 1.15459 1.16169 Beta virt. eigenvalues -- 1.16648 1.16952 1.18422 1.18535 1.19446 Beta virt. eigenvalues -- 1.19793 1.21833 1.22110 1.22408 1.23017 Beta virt. eigenvalues -- 1.23513 1.24568 1.25255 1.26360 1.27156 Beta virt. eigenvalues -- 1.27499 1.28455 1.28580 1.29653 1.30109 Beta virt. eigenvalues -- 1.31606 1.31857 1.33042 1.34228 1.34602 Beta virt. eigenvalues -- 1.34708 1.35374 1.36953 1.37189 1.37875 Beta virt. eigenvalues -- 1.38705 1.40173 1.41460 1.41584 1.42305 Beta virt. eigenvalues -- 1.42977 1.43286 1.43776 1.44155 1.44573 Beta virt. eigenvalues -- 1.44868 1.46029 1.47080 1.48231 1.48820 Beta virt. eigenvalues -- 1.50041 1.51006 1.51100 1.51691 1.52827 Beta virt. eigenvalues -- 1.54025 1.54199 1.54625 1.54944 1.55733 Beta virt. eigenvalues -- 1.55860 1.56338 1.57065 1.57926 1.58839 Beta virt. eigenvalues -- 1.59539 1.60497 1.61135 1.61236 1.62057 Beta virt. eigenvalues -- 1.62514 1.63148 1.63301 1.63959 1.65120 Beta virt. eigenvalues -- 1.65409 1.65904 1.66647 1.67579 1.68248 Beta virt. eigenvalues -- 1.68568 1.69150 1.70760 1.71965 1.72635 Beta virt. eigenvalues -- 1.73177 1.73779 1.74346 1.74921 1.75421 Beta virt. eigenvalues -- 1.75933 1.76908 1.77888 1.78352 1.79522 Beta virt. eigenvalues -- 1.80567 1.81160 1.81953 1.83390 1.83498 Beta virt. eigenvalues -- 1.83758 1.85300 1.85805 1.87047 1.88003 Beta virt. eigenvalues -- 1.88938 1.89860 1.90193 1.90831 1.92565 Beta virt. eigenvalues -- 1.93178 1.94184 1.95224 1.95805 1.96259 Beta virt. eigenvalues -- 1.97251 1.97950 1.98844 1.99636 2.00154 Beta virt. eigenvalues -- 2.01478 2.01501 2.03818 2.04109 2.04694 Beta virt. eigenvalues -- 2.05565 2.06344 2.08032 2.08668 2.09798 Beta virt. eigenvalues -- 2.11151 2.12045 2.12723 2.13233 2.14242 Beta virt. eigenvalues -- 2.14847 2.16381 2.17064 2.18622 2.19143 Beta virt. eigenvalues -- 2.20536 2.21953 2.22896 2.23427 2.24655 Beta virt. eigenvalues -- 2.25950 2.27658 2.28021 2.28604 2.29817 Beta virt. eigenvalues -- 2.31561 2.31917 2.33042 2.36359 2.37315 Beta virt. eigenvalues -- 2.37708 2.38605 2.39401 2.40975 2.42102 Beta virt. eigenvalues -- 2.43768 2.44229 2.46728 2.48170 2.48702 Beta virt. eigenvalues -- 2.50353 2.51498 2.52796 2.53758 2.55781 Beta virt. eigenvalues -- 2.57032 2.58543 2.59204 2.60920 2.64623 Beta virt. eigenvalues -- 2.66542 2.67188 2.69662 2.70741 2.72687 Beta virt. eigenvalues -- 2.74291 2.76959 2.77285 2.79126 2.82041 Beta virt. eigenvalues -- 2.84710 2.85604 2.87620 2.88710 2.92831 Beta virt. eigenvalues -- 2.93578 2.97129 2.98388 2.99763 3.01885 Beta virt. eigenvalues -- 3.02728 3.05832 3.07009 3.08472 3.08628 Beta virt. eigenvalues -- 3.12884 3.14990 3.16803 3.17649 3.18436 Beta virt. eigenvalues -- 3.20363 3.22671 3.23783 3.25863 3.26527 Beta virt. eigenvalues -- 3.28072 3.32064 3.33114 3.34004 3.35499 Beta virt. eigenvalues -- 3.37275 3.38768 3.41311 3.41934 3.42156 Beta virt. eigenvalues -- 3.44757 3.45037 3.46083 3.46487 3.46943 Beta virt. eigenvalues -- 3.47999 3.50409 3.51856 3.52509 3.53655 Beta virt. eigenvalues -- 3.54530 3.55076 3.55254 3.58481 3.58540 Beta virt. eigenvalues -- 3.59706 3.60422 3.61812 3.62298 3.64087 Beta virt. eigenvalues -- 3.65180 3.66314 3.67134 3.67657 3.68748 Beta virt. eigenvalues -- 3.69629 3.71377 3.73491 3.74070 3.74193 Beta virt. eigenvalues -- 3.75429 3.76164 3.77186 3.77959 3.79526 Beta virt. eigenvalues -- 3.80210 3.81491 3.82550 3.83082 3.83750 Beta virt. eigenvalues -- 3.85870 3.86395 3.87396 3.88053 3.89767 Beta virt. eigenvalues -- 3.91211 3.92136 3.93135 3.95495 3.95849 Beta virt. eigenvalues -- 3.97454 3.98980 3.99396 4.01218 4.01464 Beta virt. eigenvalues -- 4.02139 4.02672 4.04423 4.04504 4.06324 Beta virt. eigenvalues -- 4.06916 4.08663 4.11207 4.12588 4.13017 Beta virt. eigenvalues -- 4.14121 4.15498 4.15830 4.16696 4.18672 Beta virt. eigenvalues -- 4.19909 4.21161 4.22432 4.23084 4.24413 Beta virt. eigenvalues -- 4.26557 4.27579 4.28455 4.31180 4.31948 Beta virt. eigenvalues -- 4.33025 4.33476 4.35434 4.37991 4.39030 Beta virt. eigenvalues -- 4.40091 4.41511 4.42167 4.43678 4.44612 Beta virt. eigenvalues -- 4.45365 4.46242 4.48600 4.48892 4.51139 Beta virt. eigenvalues -- 4.52384 4.53884 4.54951 4.56528 4.57590 Beta virt. eigenvalues -- 4.58321 4.59029 4.59948 4.61219 4.62544 Beta virt. eigenvalues -- 4.65040 4.65970 4.66590 4.67689 4.69122 Beta virt. eigenvalues -- 4.69560 4.70918 4.71787 4.73345 4.75431 Beta virt. eigenvalues -- 4.76682 4.79800 4.80251 4.81246 4.82554 Beta virt. eigenvalues -- 4.85041 4.86758 4.88061 4.89504 4.90964 Beta virt. eigenvalues -- 4.92309 4.94270 4.96853 4.98844 5.00123 Beta virt. eigenvalues -- 5.01772 5.03900 5.05282 5.06278 5.07690 Beta virt. eigenvalues -- 5.10744 5.11524 5.12790 5.14653 5.15277 Beta virt. eigenvalues -- 5.16622 5.17239 5.18548 5.18956 5.21474 Beta virt. eigenvalues -- 5.21954 5.23078 5.24702 5.26027 5.27561 Beta virt. eigenvalues -- 5.29046 5.30228 5.30792 5.31521 5.33867 Beta virt. eigenvalues -- 5.36073 5.36253 5.38515 5.39876 5.42287 Beta virt. eigenvalues -- 5.42757 5.46627 5.47993 5.49689 5.50762 Beta virt. eigenvalues -- 5.52075 5.52350 5.56539 5.59156 5.59595 Beta virt. eigenvalues -- 5.63010 5.63278 5.66559 5.68124 5.74788 Beta virt. eigenvalues -- 5.78042 5.81894 5.84087 5.86404 5.88366 Beta virt. eigenvalues -- 5.90009 5.91961 5.93414 5.95212 5.96961 Beta virt. eigenvalues -- 5.98962 6.03214 6.05900 6.06187 6.06717 Beta virt. eigenvalues -- 6.11336 6.14737 6.23511 6.32546 6.36475 Beta virt. eigenvalues -- 6.39510 6.44838 6.46901 6.51706 6.53572 Beta virt. eigenvalues -- 6.55655 6.60088 6.62452 6.64508 6.66214 Beta virt. eigenvalues -- 6.68686 6.70250 6.73249 6.74640 6.77982 Beta virt. eigenvalues -- 6.81364 6.82899 6.89510 6.92964 6.95678 Beta virt. eigenvalues -- 7.00355 7.02388 7.03561 7.06999 7.08553 Beta virt. eigenvalues -- 7.12642 7.16125 7.18860 7.22325 7.31617 Beta virt. eigenvalues -- 7.35964 7.38649 7.40792 7.42772 7.53286 Beta virt. eigenvalues -- 7.62324 7.76894 7.78484 7.90021 7.99841 Beta virt. eigenvalues -- 8.23929 8.26676 8.41235 15.61535 15.90257 Beta virt. eigenvalues -- 15.98493 16.49629 17.38567 17.67645 18.15948 Beta virt. eigenvalues -- 19.01356 19.84138 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.422366 0.407770 -0.008890 -0.038642 -0.059838 -0.035935 2 C 0.407770 7.302583 0.522404 0.475693 -0.761177 0.129681 3 H -0.008890 0.522404 0.416591 0.006535 -0.047058 -0.013914 4 H -0.038642 0.475693 0.006535 0.447658 -0.076222 0.002281 5 C -0.059838 -0.761177 -0.047058 -0.076222 6.475579 -0.416250 6 C -0.035935 0.129681 -0.013914 0.002281 -0.416250 6.544952 7 H 0.011827 -0.026639 -0.013223 -0.005374 -0.024749 0.272766 8 H -0.034334 -0.084310 0.000151 -0.000277 -0.117436 0.471511 9 C 0.009418 -0.103783 -0.003158 -0.006276 0.307988 -0.350939 10 C 0.000209 0.001583 0.001072 0.000794 -0.013203 -0.037161 11 H -0.000150 -0.000809 0.000234 0.000103 -0.005687 -0.013816 12 H 0.000319 0.001328 -0.000008 0.000093 -0.005214 -0.022951 13 H -0.000010 0.001273 0.000183 0.000041 0.004674 0.010594 14 C 0.023371 -0.180736 -0.023980 -0.051875 -0.791669 -0.142597 15 H -0.003412 -0.028389 -0.006045 0.000579 -0.069296 -0.005544 16 H 0.000932 0.037547 0.006237 -0.000555 -0.047635 -0.043579 17 H 0.006593 -0.075784 -0.010665 -0.027050 -0.095985 -0.008531 18 O -0.002256 0.025887 -0.013586 -0.006500 -0.516324 0.167471 19 O 0.025455 -0.061194 -0.005447 -0.005194 -0.098459 -0.072008 20 H 0.002284 -0.009750 0.000294 -0.003032 0.025185 0.021062 21 O -0.000432 0.008698 -0.000138 0.000878 -0.048555 0.098751 22 H 0.000055 -0.010767 0.000167 -0.000683 -0.067269 -0.042074 7 8 9 10 11 12 1 H 0.011827 -0.034334 0.009418 0.000209 -0.000150 0.000319 2 C -0.026639 -0.084310 -0.103783 0.001583 -0.000809 0.001328 3 H -0.013223 0.000151 -0.003158 0.001072 0.000234 -0.000008 4 H -0.005374 -0.000277 -0.006276 0.000794 0.000103 0.000093 5 C -0.024749 -0.117436 0.307988 -0.013203 -0.005687 -0.005214 6 C 0.272766 0.471511 -0.350939 -0.037161 -0.013816 -0.022951 7 H 0.642690 -0.107499 -0.089684 0.031424 -0.014187 0.009199 8 H -0.107499 0.616661 -0.090213 -0.026365 0.005039 -0.009841 9 C -0.089684 -0.090213 6.790372 -0.581746 -0.007147 -0.049902 10 C 0.031424 -0.026365 -0.581746 6.590056 0.422627 0.393151 11 H -0.014187 0.005039 -0.007147 0.422627 0.388258 -0.006752 12 H 0.009199 -0.009841 -0.049902 0.393151 -0.006752 0.410628 13 H 0.000319 -0.001974 -0.086181 0.407187 -0.007332 -0.008042 14 C 0.055701 0.016203 -0.025879 -0.011684 0.002222 0.002984 15 H -0.002741 0.010049 -0.019386 -0.000653 0.001345 0.000003 16 H 0.005528 -0.000468 -0.056491 0.005073 -0.001103 -0.000306 17 H 0.006346 -0.000011 0.034343 -0.003627 -0.000153 0.000384 18 O -0.036377 0.035928 -0.011741 -0.010843 0.001439 -0.003368 19 O 0.022690 -0.011911 0.012107 0.002107 -0.000458 0.001570 20 H -0.001558 0.002747 -0.002001 0.000037 -0.000047 -0.000140 21 O 0.018039 -0.020959 -0.283519 -0.082988 -0.015005 0.023403 22 H -0.012322 0.024196 0.119354 -0.003857 0.005666 -0.007833 13 14 15 16 17 18 1 H -0.000010 0.023371 -0.003412 0.000932 0.006593 -0.002256 2 C 0.001273 -0.180736 -0.028389 0.037547 -0.075784 0.025887 3 H 0.000183 -0.023980 -0.006045 0.006237 -0.010665 -0.013586 4 H 0.000041 -0.051875 0.000579 -0.000555 -0.027050 -0.006500 5 C 0.004674 -0.791669 -0.069296 -0.047635 -0.095985 -0.516324 6 C 0.010594 -0.142597 -0.005544 -0.043579 -0.008531 0.167471 7 H 0.000319 0.055701 -0.002741 0.005528 0.006346 -0.036377 8 H -0.001974 0.016203 0.010049 -0.000468 -0.000011 0.035928 9 C -0.086181 -0.025879 -0.019386 -0.056491 0.034343 -0.011741 10 C 0.407187 -0.011684 -0.000653 0.005073 -0.003627 -0.010843 11 H -0.007332 0.002222 0.001345 -0.001103 -0.000153 0.001439 12 H -0.008042 0.002984 0.000003 -0.000306 0.000384 -0.003368 13 H 0.351876 -0.002992 -0.001014 0.001553 -0.000703 0.000066 14 C -0.002992 6.999625 0.475577 0.370937 0.472091 0.084678 15 H -0.001014 0.475577 0.388090 -0.012619 -0.003352 0.000353 16 H 0.001553 0.370937 -0.012619 0.477482 -0.063395 0.024662 17 H -0.000703 0.472091 -0.003352 -0.063395 0.509697 0.021186 18 O 0.000066 0.084678 0.000353 0.024662 0.021186 9.049583 19 O -0.000468 0.042805 0.003593 -0.002957 0.001230 -0.231710 20 H 0.000057 -0.009871 -0.000031 -0.001498 -0.000868 0.026122 21 O 0.013793 0.036227 0.002827 -0.009033 0.001333 -0.053426 22 H -0.009844 0.010289 0.000914 0.004489 0.001910 0.057829 19 20 21 22 1 H 0.025455 0.002284 -0.000432 0.000055 2 C -0.061194 -0.009750 0.008698 -0.010767 3 H -0.005447 0.000294 -0.000138 0.000167 4 H -0.005194 -0.003032 0.000878 -0.000683 5 C -0.098459 0.025185 -0.048555 -0.067269 6 C -0.072008 0.021062 0.098751 -0.042074 7 H 0.022690 -0.001558 0.018039 -0.012322 8 H -0.011911 0.002747 -0.020959 0.024196 9 C 0.012107 -0.002001 -0.283519 0.119354 10 C 0.002107 0.000037 -0.082988 -0.003857 11 H -0.000458 -0.000047 -0.015005 0.005666 12 H 0.001570 -0.000140 0.023403 -0.007833 13 H -0.000468 0.000057 0.013793 -0.009844 14 C 0.042805 -0.009871 0.036227 0.010289 15 H 0.003593 -0.000031 0.002827 0.000914 16 H -0.002957 -0.001498 -0.009033 0.004489 17 H 0.001230 -0.000868 0.001333 0.001910 18 O -0.231710 0.026122 -0.053426 0.057829 19 O 8.571685 0.140836 0.024958 -0.015074 20 H 0.140836 0.673955 -0.001536 0.001453 21 O 0.024958 -0.001536 9.066475 0.003161 22 H -0.015074 0.001453 0.003161 0.750738 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.001051 -0.009237 -0.001165 0.004473 0.004869 0.000221 2 C -0.009237 0.049483 0.006171 -0.000534 -0.031640 0.001893 3 H -0.001165 0.006171 0.000902 -0.000195 -0.005443 0.000734 4 H 0.004473 -0.000534 -0.000195 -0.009701 0.004485 -0.000434 5 C 0.004869 -0.031640 -0.005443 0.004485 0.055834 0.006646 6 C 0.000221 0.001893 0.000734 -0.000434 0.006646 -0.084257 7 H -0.001285 0.010321 0.001230 0.001176 -0.015990 0.024536 8 H 0.003679 -0.015559 -0.002029 -0.001932 0.023669 -0.011200 9 C -0.001036 -0.027901 -0.002303 0.000496 -0.000458 -0.036043 10 C 0.000357 0.005147 0.000545 -0.000197 -0.004508 0.037931 11 H -0.000005 0.000019 0.000004 -0.000013 -0.000621 0.007785 12 H -0.000081 -0.000559 -0.000040 -0.000008 0.000662 -0.001332 13 H 0.000088 0.000550 0.000045 -0.000015 0.000565 0.001020 14 C -0.001205 0.011004 0.000290 0.001531 -0.029681 0.019611 15 H -0.000071 0.002075 0.000123 -0.000326 -0.001139 0.005892 16 H -0.000083 0.007100 0.000670 -0.001087 0.000417 0.006985 17 H 0.000449 -0.014845 -0.001472 0.001935 0.007786 -0.006007 18 O -0.002836 0.003310 0.000925 0.001271 -0.009078 0.003127 19 O 0.000663 0.000622 -0.000081 -0.000453 0.002415 -0.000552 20 H 0.000503 -0.001671 -0.000074 -0.000509 0.000840 0.000525 21 O 0.000226 0.001966 0.000055 -0.000017 -0.001610 0.010930 22 H 0.000253 -0.000652 -0.000140 0.000042 -0.002630 0.018258 7 8 9 10 11 12 1 H -0.001285 0.003679 -0.001036 0.000357 -0.000005 -0.000081 2 C 0.010321 -0.015559 -0.027901 0.005147 0.000019 -0.000559 3 H 0.001230 -0.002029 -0.002303 0.000545 0.000004 -0.000040 4 H 0.001176 -0.001932 0.000496 -0.000197 -0.000013 -0.000008 5 C -0.015990 0.023669 -0.000458 -0.004508 -0.000621 0.000662 6 C 0.024536 -0.011200 -0.036043 0.037931 0.007785 -0.001332 7 H 0.009333 0.004779 -0.055097 0.005792 -0.000337 -0.000933 8 H 0.004779 -0.007993 0.062171 -0.002055 0.001391 0.000295 9 C -0.055097 0.062171 1.383653 -0.158272 -0.020090 0.015465 10 C 0.005792 -0.002055 -0.158272 -0.016391 0.002528 -0.001244 11 H -0.000337 0.001391 -0.020090 0.002528 -0.001513 0.001328 12 H -0.000933 0.000295 0.015465 -0.001244 0.001328 0.027406 13 H 0.001408 -0.001725 -0.028346 0.017918 0.002110 -0.004926 14 C 0.004960 -0.001486 -0.035202 0.004383 -0.000314 -0.000839 15 H 0.001424 -0.000290 -0.013103 0.000713 -0.000024 0.000016 16 H 0.004261 -0.003014 -0.041361 0.005641 -0.000014 -0.000708 17 H -0.002776 0.002015 0.026665 -0.002589 -0.000006 0.000140 18 O -0.000533 0.004099 -0.002354 0.000069 -0.000075 0.000071 19 O 0.000455 -0.004014 -0.001784 0.000296 -0.000036 -0.000149 20 H -0.000062 0.000069 0.000535 -0.000157 0.000007 0.000018 21 O 0.003545 -0.007817 -0.141092 0.019892 0.001752 0.001810 22 H -0.000643 0.002919 -0.029266 0.000497 -0.000388 0.000510 13 14 15 16 17 18 1 H 0.000088 -0.001205 -0.000071 -0.000083 0.000449 -0.002836 2 C 0.000550 0.011004 0.002075 0.007100 -0.014845 0.003310 3 H 0.000045 0.000290 0.000123 0.000670 -0.001472 0.000925 4 H -0.000015 0.001531 -0.000326 -0.001087 0.001935 0.001271 5 C 0.000565 -0.029681 -0.001139 0.000417 0.007786 -0.009078 6 C 0.001020 0.019611 0.005892 0.006985 -0.006007 0.003127 7 H 0.001408 0.004960 0.001424 0.004261 -0.002776 -0.000533 8 H -0.001725 -0.001486 -0.000290 -0.003014 0.002015 0.004099 9 C -0.028346 -0.035202 -0.013103 -0.041361 0.026665 -0.002354 10 C 0.017918 0.004383 0.000713 0.005641 -0.002589 0.000069 11 H 0.002110 -0.000314 -0.000024 -0.000014 -0.000006 -0.000075 12 H -0.004926 -0.000839 0.000016 -0.000708 0.000140 0.000071 13 H 0.015863 0.001354 -0.000071 0.001287 -0.000204 -0.000053 14 C 0.001354 0.047547 0.000388 0.009786 -0.016393 0.000630 15 H -0.000071 0.000388 0.003196 0.001060 -0.005480 0.000510 16 H 0.001287 0.009786 0.001060 0.008238 -0.014187 0.000025 17 H -0.000204 -0.016393 -0.005480 -0.014187 0.031412 -0.001277 18 O -0.000053 0.000630 0.000510 0.000025 -0.001277 0.000598 19 O 0.000089 0.001074 0.000000 0.000288 -0.000206 0.000719 20 H -0.000022 -0.000386 0.000004 -0.000320 0.000373 -0.000378 21 O 0.001929 0.004432 0.000942 0.006037 -0.003184 -0.001129 22 H 0.000391 -0.002676 -0.000166 -0.000681 0.000345 0.000303 19 20 21 22 1 H 0.000663 0.000503 0.000226 0.000253 2 C 0.000622 -0.001671 0.001966 -0.000652 3 H -0.000081 -0.000074 0.000055 -0.000140 4 H -0.000453 -0.000509 -0.000017 0.000042 5 C 0.002415 0.000840 -0.001610 -0.002630 6 C -0.000552 0.000525 0.010930 0.018258 7 H 0.000455 -0.000062 0.003545 -0.000643 8 H -0.004014 0.000069 -0.007817 0.002919 9 C -0.001784 0.000535 -0.141092 -0.029266 10 C 0.000296 -0.000157 0.019892 0.000497 11 H -0.000036 0.000007 0.001752 -0.000388 12 H -0.000149 0.000018 0.001810 0.000510 13 H 0.000089 -0.000022 0.001929 0.000391 14 C 0.001074 -0.000386 0.004432 -0.002676 15 H 0.000000 0.000004 0.000942 -0.000166 16 H 0.000288 -0.000320 0.006037 -0.000681 17 H -0.000206 0.000373 -0.003184 0.000345 18 O 0.000719 -0.000378 -0.001129 0.000303 19 O -0.000900 0.002002 -0.000447 -0.001276 20 H 0.002002 -0.001133 0.000117 0.000307 21 O -0.000447 0.000117 0.206931 0.013177 22 H -0.001276 0.000307 0.013177 -0.019425 Mulliken charges and spin densities: 1 2 1 H 0.273299 -0.002276 2 C -1.571109 -0.002936 3 H 0.192243 -0.001246 4 H 0.287025 -0.000013 5 C 2.448601 0.005389 6 C -0.513772 0.006268 7 H 0.257823 -0.004435 8 H 0.323115 0.045973 9 C 0.494464 0.895275 10 C -1.083190 -0.083705 11 H 0.245712 -0.006516 12 H 0.271293 0.036900 13 H 0.326944 0.009253 14 C -1.351427 0.018807 15 H 0.269150 -0.004328 16 H 0.305198 -0.009661 17 H 0.235011 0.002491 18 O -0.609072 -0.002057 19 O -0.344156 -0.001275 20 H 0.136299 0.000587 21 O -0.782952 0.118445 22 H 0.189500 -0.020940 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.818542 -0.006471 5 C 2.448601 0.005389 6 C 0.067167 0.047806 9 C 0.494464 0.895275 10 C -0.239241 -0.044068 14 C -0.542069 0.007310 18 O -0.609072 -0.002057 19 O -0.207857 -0.000688 21 O -0.593452 0.097504 Electronic spatial extent (au): = 1350.3926 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7840 Y= -1.7583 Z= -1.0357 Tot= 3.4518 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.8974 YY= -56.1819 ZZ= -57.0746 XY= 4.3930 XZ= 0.7410 YZ= -0.4299 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4872 YY= -0.7973 ZZ= -1.6899 XY= 4.3930 XZ= 0.7410 YZ= -0.4299 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 29.3183 YYY= 10.8870 ZZZ= 3.1555 XYY= 12.9151 XXY= 10.4215 XXZ= -4.5897 XZZ= 3.5689 YZZ= 4.4571 YYZ= -0.5904 XYZ= -1.0419 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1006.2534 YYYY= -415.4480 ZZZZ= -282.6046 XXXY= 54.9853 XXXZ= -8.1982 YYYX= 29.6873 YYYZ= 7.1845 ZZZX= -4.4803 ZZZY= -0.9026 XXYY= -234.2800 XXZZ= -227.7571 YYZZ= -117.3036 XXYZ= -12.0130 YYXZ= -1.3320 ZZXY= 2.7917 N-N= 5.121526943054D+02 E-N=-2.104818441945D+03 KE= 4.593149731357D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00002 -0.08028 -0.02865 -0.02678 2 C(13) -0.00139 -1.56578 -0.55871 -0.52229 3 H(1) 0.00003 0.13075 0.04666 0.04361 4 H(1) -0.00004 -0.18332 -0.06541 -0.06115 5 C(13) 0.01927 21.66771 7.73158 7.22757 6 C(13) -0.00877 -9.85508 -3.51654 -3.28730 7 H(1) 0.00121 5.39676 1.92570 1.80016 8 H(1) 0.01990 88.96709 31.74567 29.67623 9 C(13) 0.10508 118.13305 42.15281 39.40494 10 C(13) -0.01148 -12.90382 -4.60440 -4.30425 11 H(1) 0.00317 14.16964 5.05608 4.72648 12 H(1) 0.02335 104.36303 37.23932 34.81176 13 H(1) 0.00699 31.23653 11.14597 10.41939 14 C(13) 0.00181 2.03425 0.72587 0.67855 15 H(1) 0.00003 0.12329 0.04399 0.04112 16 H(1) 0.00040 1.77887 0.63475 0.59337 17 H(1) 0.00019 0.83289 0.29720 0.27782 18 O(17) -0.00051 0.30797 0.10989 0.10273 19 O(17) 0.00372 -2.25803 -0.80572 -0.75320 20 H(1) 0.00017 0.75298 0.26868 0.25117 21 O(17) 0.01934 -11.72503 -4.18378 -3.91105 22 H(1) -0.00186 -8.33131 -2.97282 -2.77903 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.003204 -0.002142 -0.001061 2 Atom 0.003304 -0.002347 -0.000958 3 Atom 0.001827 -0.000606 -0.001221 4 Atom 0.002601 -0.001437 -0.001164 5 Atom 0.027574 -0.017163 -0.010412 6 Atom 0.022834 -0.016535 -0.006298 7 Atom -0.003159 0.000618 0.002541 8 Atom 0.003108 -0.006749 0.003641 9 Atom -0.504634 0.037821 0.466813 10 Atom 0.017839 -0.011772 -0.006067 11 Atom 0.002837 0.000132 -0.002969 12 Atom 0.006399 -0.006561 0.000162 13 Atom 0.018178 -0.008224 -0.009953 14 Atom 0.009636 -0.006786 -0.002851 15 Atom 0.001496 0.002241 -0.003737 16 Atom 0.004531 -0.007218 0.002687 17 Atom 0.002870 -0.002226 -0.000644 18 Atom 0.011331 -0.005671 -0.005660 19 Atom 0.002359 -0.002657 0.000298 20 Atom 0.002243 -0.000745 -0.001498 21 Atom -0.336681 0.067272 0.269410 22 Atom 0.018858 -0.002359 -0.016498 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000868 -0.001809 -0.000061 2 Atom -0.000931 -0.001916 -0.000578 3 Atom -0.002242 -0.001394 0.000718 4 Atom -0.000720 -0.000348 -0.000081 5 Atom 0.000578 0.011432 0.001078 6 Atom -0.005672 -0.021899 0.005242 7 Atom -0.009827 -0.009526 0.009564 8 Atom -0.000633 -0.010745 -0.001550 9 Atom -0.076281 0.101041 -0.747540 10 Atom 0.003557 0.013670 0.002708 11 Atom 0.011843 0.008344 0.006617 12 Atom -0.000068 0.009685 -0.001090 13 Atom 0.001521 -0.001452 -0.000605 14 Atom -0.005190 -0.000660 -0.001877 15 Atom -0.006079 0.001990 -0.001674 16 Atom -0.005755 0.011288 -0.004122 17 Atom -0.001808 0.002580 -0.001039 18 Atom 0.003994 0.003246 -0.001052 19 Atom 0.003356 0.001995 -0.000156 20 Atom 0.001816 -0.000341 -0.000112 21 Atom -0.028445 0.049600 -0.535566 22 Atom 0.024497 0.009930 0.001690 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0024 -1.293 -0.461 -0.431 0.2603 0.8854 0.3850 1 H(1) Bbb -0.0015 -0.825 -0.295 -0.275 0.2460 -0.4464 0.8604 Bcc 0.0040 2.119 0.756 0.707 0.9337 -0.1292 -0.3340 Baa -0.0030 -0.402 -0.143 -0.134 0.2715 0.8281 0.4905 2 C(13) Bbb -0.0011 -0.149 -0.053 -0.050 0.2316 -0.5508 0.8018 Bcc 0.0041 0.551 0.197 0.184 0.9342 -0.1041 -0.3414 Baa -0.0020 -1.053 -0.376 -0.351 0.5662 0.7568 0.3266 3 H(1) Bbb -0.0017 -0.901 -0.322 -0.301 0.0734 -0.4410 0.8945 Bcc 0.0037 1.954 0.697 0.652 0.8210 -0.4825 -0.3052 Baa -0.0016 -0.858 -0.306 -0.286 0.1853 0.9307 0.3153 4 H(1) Bbb -0.0011 -0.611 -0.218 -0.204 0.0254 -0.3253 0.9453 Bcc 0.0028 1.469 0.524 0.490 0.9824 -0.1671 -0.0839 Baa -0.0174 -2.333 -0.832 -0.778 0.0442 0.9738 -0.2229 5 C(13) Bbb -0.0134 -1.796 -0.641 -0.599 -0.2648 0.2266 0.9373 Bcc 0.0308 4.128 1.473 1.377 0.9633 0.0176 0.2679 Baa -0.0198 -2.651 -0.946 -0.884 0.2718 -0.6606 0.6998 6 C(13) Bbb -0.0159 -2.132 -0.761 -0.711 0.4112 0.7372 0.5362 Bcc 0.0356 4.783 1.707 1.595 0.8701 -0.1420 -0.4721 Baa -0.0116 -6.178 -2.204 -2.061 0.8380 0.4946 0.2304 7 H(1) Bbb -0.0079 -4.201 -1.499 -1.401 0.1731 -0.6414 0.7474 Bcc 0.0195 10.378 3.703 3.462 -0.5174 0.5864 0.6232 Baa -0.0086 -4.608 -1.644 -1.537 0.5398 0.6350 0.5526 8 H(1) Bbb -0.0055 -2.939 -1.049 -0.980 -0.4731 0.7718 -0.4248 Bcc 0.0141 7.547 2.693 2.517 -0.6963 -0.0321 0.7170 Baa -0.5254 -70.502 -25.157 -23.517 0.0119 0.7992 0.6009 9 C(13) Bbb -0.5150 -69.109 -24.660 -23.052 0.9966 0.0396 -0.0724 Bcc 1.0404 139.611 49.817 46.569 0.0817 -0.5997 0.7960 Baa -0.0133 -1.781 -0.636 -0.594 0.2156 0.7061 -0.6745 10 C(13) Bbb -0.0113 -1.516 -0.541 -0.506 -0.3722 0.6980 0.6117 Bcc 0.0246 3.297 1.176 1.100 0.9027 0.1191 0.4134 Baa -0.0106 -5.638 -2.012 -1.881 0.7173 -0.6648 -0.2087 11 H(1) Bbb -0.0081 -4.306 -1.536 -1.436 -0.1705 -0.4578 0.8726 Bcc 0.0186 9.944 3.548 3.317 0.6756 0.5903 0.4417 Baa -0.0076 -4.052 -1.446 -1.351 -0.4353 0.6398 0.6334 12 H(1) Bbb -0.0059 -3.140 -1.120 -1.047 0.3993 0.7678 -0.5011 Bcc 0.0135 7.192 2.566 2.399 0.8069 -0.0348 0.5897 Baa -0.0102 -5.430 -1.937 -1.811 0.0347 0.2710 0.9620 13 H(1) Bbb -0.0082 -4.357 -1.555 -1.453 -0.0702 0.9608 -0.2681 Bcc 0.0183 9.787 3.492 3.265 0.9969 0.0583 -0.0524 Baa -0.0089 -1.199 -0.428 -0.400 0.2661 0.9126 0.3103 14 C(13) Bbb -0.0022 -0.296 -0.105 -0.099 -0.0786 -0.3003 0.9506 Bcc 0.0111 1.495 0.533 0.499 0.9607 -0.2773 -0.0081 Baa -0.0045 -2.427 -0.866 -0.810 -0.5912 -0.3501 0.7265 15 H(1) Bbb -0.0040 -2.110 -0.753 -0.704 0.4430 0.6118 0.6553 Bcc 0.0085 4.537 1.619 1.514 -0.6739 0.7093 -0.2066 Baa -0.0096 -5.135 -1.832 -1.713 0.4572 0.8807 -0.1243 16 H(1) Bbb -0.0074 -3.923 -1.400 -1.309 -0.5320 0.3828 0.7553 Bcc 0.0170 9.058 3.232 3.022 0.7127 -0.2792 0.6435 Baa -0.0028 -1.518 -0.542 -0.506 0.2097 0.9560 0.2052 17 H(1) Bbb -0.0020 -1.069 -0.381 -0.356 -0.4893 -0.0791 0.8685 Bcc 0.0048 2.587 0.923 0.863 0.8465 -0.2825 0.4512 Baa -0.0081 0.584 0.208 0.195 -0.2559 0.7117 0.6542 18 O(17) Bbb -0.0046 0.334 0.119 0.112 0.0181 -0.6731 0.7393 Bcc 0.0127 -0.919 -0.328 -0.306 0.9665 0.2010 0.1594 Baa -0.0046 0.331 0.118 0.110 -0.4758 0.8510 0.2221 19 O(17) Bbb -0.0001 0.011 0.004 0.004 -0.2304 -0.3643 0.9023 Bcc 0.0047 -0.342 -0.122 -0.114 0.8488 0.3782 0.3694 Baa -0.0016 -0.866 -0.309 -0.289 -0.4170 0.8105 -0.4113 20 H(1) Bbb -0.0015 -0.803 -0.287 -0.268 -0.1126 0.4030 0.9082 Bcc 0.0031 1.669 0.595 0.557 0.9019 0.4251 -0.0768 Baa -0.3791 27.430 9.788 9.150 -0.2397 0.7395 0.6290 21 O(17) Bbb -0.3373 24.406 8.709 8.141 0.9694 0.2180 0.1132 Bcc 0.7164 -51.836 -18.496 -17.291 0.0534 -0.6369 0.7691 Baa -0.0223 -11.877 -4.238 -3.962 -0.4886 0.5435 0.6825 22 H(1) Bbb -0.0143 -7.629 -2.722 -2.545 0.2682 -0.6509 0.7103 Bcc 0.0366 19.506 6.960 6.507 0.8303 0.5301 0.1723 --------------------------------------------------------------------------------- 1\1\GINC-NODE228\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\08-Mar-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,-2.129949 2033,-0.3241440698,1.7400043918\C,-2.0580269164,-0.9296844155,0.838106 7021\H,-1.9091665591,-1.9667103117,1.1375968115\H,-2.9982751383,-0.866 2632448,0.2889737928\C,-0.9007743346,-0.4777563585,-0.0390023028\C,0.4 110670317,-0.4292646209,0.7596773867\H,0.5629461848,-1.4119497219,1.20 90902261\H,0.2660783405,0.2743405443,1.5929098641\C,1.631170796,-0.072 7765319,-0.0268510918\C,2.9809570906,-0.4568317605,0.4567427309\H,2.99 75163052,-1.4977522631,0.7789030397\H,3.3014845259,0.1609884949,1.3085 404518\H,3.7212999847,-0.3254055037,-0.3327682583\C,-0.7820090435,-1.3 47012413,-1.2819836197\H,-0.5093929718,-2.3595530437,-0.9866332091\H,- 0.008042935,-0.9708431256,-1.9485107175\H,-1.7301950879,-1.3817058331, -1.8173011977\O,-1.1827136209,0.8284556888,-0.6059256554\O,-1.40122504 8,1.7792159421,0.4341681336\H,-2.3495409865,1.9235557227,0.3615939926\ O,1.6235303559,1.109702762,-0.7116414239\H,0.70926323,1.3535310629,-0. 8972320474\\Version=EM64L-G09RevD.01\State=2-A\HF=-462.0373168\S2=0.75 4128\S2-1=0.\S2A=0.750013\RMSD=3.971e-09\RMSF=8.702e-06\Dipole=-1.1025 052,-0.67115,0.4223058\Quadrupole=1.7667311,-0.4959067,-1.2708244,-3.2 880288,0.5874694,0.3170755\PG=C01 [X(C6H13O3)]\\@ A AA AAA AAAA AAAAA AAAAAA KKKKKKKK AAAAAAA KKKKKKKK AAAAAAAA KKKKKKKK ZZZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK ZZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK K ZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKK ZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKKKK ZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKK (J.P.) Job cpu time: 4 days 13 hours 6 minutes 30.5 seconds. File lengths (MBytes): RWF= 539 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 8 23:15:49 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "c5t-oh-avtz-15-p001.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-2.1299492033,-0.3241440698,1.7400043918 C,0,-2.0580269164,-0.9296844155,0.8381067021 H,0,-1.9091665591,-1.9667103117,1.1375968115 H,0,-2.9982751383,-0.8662632448,0.2889737928 C,0,-0.9007743346,-0.4777563585,-0.0390023028 C,0,0.4110670317,-0.4292646209,0.7596773867 H,0,0.5629461848,-1.4119497219,1.2090902261 H,0,0.2660783405,0.2743405443,1.5929098641 C,0,1.631170796,-0.0727765319,-0.0268510918 C,0,2.9809570906,-0.4568317605,0.4567427309 H,0,2.9975163052,-1.4977522631,0.7789030397 H,0,3.3014845259,0.1609884949,1.3085404518 H,0,3.7212999847,-0.3254055037,-0.3327682583 C,0,-0.7820090435,-1.347012413,-1.2819836197 H,0,-0.5093929718,-2.3595530437,-0.9866332091 H,0,-0.008042935,-0.9708431256,-1.9485107175 H,0,-1.7301950879,-1.3817058331,-1.8173011977 O,0,-1.1827136209,0.8284556888,-0.6059256554 O,0,-1.401225048,1.7792159421,0.4341681336 H,0,-2.3495409865,1.9235557227,0.3615939926 O,0,1.6235303559,1.109702762,-0.7116414239 H,0,0.70926323,1.3535310629,-0.8972320474 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0887 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0896 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0907 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5208 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5366 calculate D2E/DX2 analytically ! ! R6 R(5,14) 1.5214 calculate D2E/DX2 analytically ! ! R7 R(5,18) 1.4516 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0912 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.1002 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.4948 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.4843 calculate D2E/DX2 analytically ! ! R12 R(9,21) 1.3665 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.0898 calculate D2E/DX2 analytically ! ! R14 R(10,12) 1.1 calculate D2E/DX2 analytically ! ! R15 R(10,13) 1.0903 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0894 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0885 calculate D2E/DX2 analytically ! ! R18 R(14,17) 1.0894 calculate D2E/DX2 analytically ! ! R19 R(18,19) 1.426 calculate D2E/DX2 analytically ! ! R20 R(19,20) 0.962 calculate D2E/DX2 analytically ! ! R21 R(21,22) 0.9643 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.1005 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 109.1346 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 111.2705 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.1492 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 109.7177 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.3855 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 111.0542 calculate D2E/DX2 analytically ! ! A8 A(2,5,14) 111.1501 calculate D2E/DX2 analytically ! ! A9 A(2,5,18) 110.1732 calculate D2E/DX2 analytically ! ! A10 A(6,5,14) 112.088 calculate D2E/DX2 analytically ! ! A11 A(6,5,18) 109.9024 calculate D2E/DX2 analytically ! ! A12 A(14,5,18) 102.1347 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.7266 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 107.5374 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 115.5234 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.4014 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 108.5344 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 110.7054 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 120.6049 calculate D2E/DX2 analytically ! ! A20 A(6,9,21) 117.7427 calculate D2E/DX2 analytically ! ! A21 A(10,9,21) 113.0946 calculate D2E/DX2 analytically ! ! A22 A(9,10,11) 110.9328 calculate D2E/DX2 analytically ! ! A23 A(9,10,12) 111.8351 calculate D2E/DX2 analytically ! ! A24 A(9,10,13) 110.5101 calculate D2E/DX2 analytically ! ! A25 A(11,10,12) 107.646 calculate D2E/DX2 analytically ! ! A26 A(11,10,13) 108.5962 calculate D2E/DX2 analytically ! ! A27 A(12,10,13) 107.1681 calculate D2E/DX2 analytically ! ! A28 A(5,14,15) 109.2126 calculate D2E/DX2 analytically ! ! A29 A(5,14,16) 110.998 calculate D2E/DX2 analytically ! ! A30 A(5,14,17) 110.5916 calculate D2E/DX2 analytically ! ! A31 A(15,14,16) 108.0163 calculate D2E/DX2 analytically ! ! A32 A(15,14,17) 108.7491 calculate D2E/DX2 analytically ! ! A33 A(16,14,17) 109.2071 calculate D2E/DX2 analytically ! ! A34 A(5,18,19) 110.1733 calculate D2E/DX2 analytically ! ! A35 A(18,19,20) 101.3073 calculate D2E/DX2 analytically ! ! A36 A(9,21,22) 108.6977 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 53.1085 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,14) 178.6265 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,18) -68.8997 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -66.4746 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,14) 59.0434 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,18) 171.5172 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 174.4351 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,14) -60.0469 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,18) 52.4269 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) 55.0983 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -59.2263 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) 176.5941 calculate D2E/DX2 analytically ! ! D13 D(14,5,6,7) -69.8938 calculate D2E/DX2 analytically ! ! D14 D(14,5,6,8) 175.7816 calculate D2E/DX2 analytically ! ! D15 D(14,5,6,9) 51.6019 calculate D2E/DX2 analytically ! ! D16 D(18,5,6,7) 177.264 calculate D2E/DX2 analytically ! ! D17 D(18,5,6,8) 62.9394 calculate D2E/DX2 analytically ! ! D18 D(18,5,6,9) -61.2402 calculate D2E/DX2 analytically ! ! D19 D(2,5,14,15) -65.8101 calculate D2E/DX2 analytically ! ! D20 D(2,5,14,16) 175.2046 calculate D2E/DX2 analytically ! ! D21 D(2,5,14,17) 53.8294 calculate D2E/DX2 analytically ! ! D22 D(6,5,14,15) 59.1291 calculate D2E/DX2 analytically ! ! D23 D(6,5,14,16) -59.8562 calculate D2E/DX2 analytically ! ! D24 D(6,5,14,17) 178.7686 calculate D2E/DX2 analytically ! ! D25 D(18,5,14,15) 176.7122 calculate D2E/DX2 analytically ! ! D26 D(18,5,14,16) 57.727 calculate D2E/DX2 analytically ! ! D27 D(18,5,14,17) -63.6482 calculate D2E/DX2 analytically ! ! D28 D(2,5,18,19) 58.6745 calculate D2E/DX2 analytically ! ! D29 D(6,5,18,19) -64.0128 calculate D2E/DX2 analytically ! ! D30 D(14,5,18,19) 176.8501 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) -157.6079 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,21) 56.6979 calculate D2E/DX2 analytically ! ! D33 D(7,6,9,10) -36.5475 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,21) 177.7582 calculate D2E/DX2 analytically ! ! D35 D(8,6,9,10) 79.882 calculate D2E/DX2 analytically ! ! D36 D(8,6,9,21) -65.8122 calculate D2E/DX2 analytically ! ! D37 D(6,9,10,11) 46.5511 calculate D2E/DX2 analytically ! ! D38 D(6,9,10,12) -73.6415 calculate D2E/DX2 analytically ! ! D39 D(6,9,10,13) 167.0574 calculate D2E/DX2 analytically ! ! D40 D(21,9,10,11) -166.2878 calculate D2E/DX2 analytically ! ! D41 D(21,9,10,12) 73.5196 calculate D2E/DX2 analytically ! ! D42 D(21,9,10,13) -45.7815 calculate D2E/DX2 analytically ! ! D43 D(6,9,21,22) -24.7093 calculate D2E/DX2 analytically ! ! D44 D(10,9,21,22) -172.882 calculate D2E/DX2 analytically ! ! D45 D(5,18,19,20) -108.2559 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.129949 -0.324144 1.740004 2 6 0 -2.058027 -0.929684 0.838107 3 1 0 -1.909167 -1.966710 1.137597 4 1 0 -2.998275 -0.866263 0.288974 5 6 0 -0.900774 -0.477756 -0.039002 6 6 0 0.411067 -0.429265 0.759677 7 1 0 0.562946 -1.411950 1.209090 8 1 0 0.266078 0.274341 1.592910 9 6 0 1.631171 -0.072777 -0.026851 10 6 0 2.980957 -0.456832 0.456743 11 1 0 2.997516 -1.497752 0.778903 12 1 0 3.301485 0.160988 1.308540 13 1 0 3.721300 -0.325406 -0.332768 14 6 0 -0.782009 -1.347012 -1.281984 15 1 0 -0.509393 -2.359553 -0.986633 16 1 0 -0.008043 -0.970843 -1.948511 17 1 0 -1.730195 -1.381706 -1.817301 18 8 0 -1.182714 0.828456 -0.605926 19 8 0 -1.401225 1.779216 0.434168 20 1 0 -2.349541 1.923556 0.361594 21 8 0 1.623530 1.109703 -0.711641 22 1 0 0.709263 1.353531 -0.897232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088702 0.000000 3 H 1.763424 1.089622 0.000000 4 H 1.775774 1.090704 1.765588 0.000000 5 C 2.167794 1.520787 2.149005 2.158244 0.000000 6 C 2.725593 2.520515 2.808923 3.469315 1.536609 7 H 2.952436 2.690671 2.534603 3.718425 2.138441 8 H 2.474019 2.724127 3.156154 3.695569 2.142506 9 C 4.163050 3.884923 4.180540 4.707562 2.564157 10 C 5.271217 5.075469 5.163003 5.995582 3.913316 11 H 5.347146 5.087703 4.942076 6.048828 4.111694 12 H 5.470099 5.489557 5.630915 6.463879 4.459019 13 H 6.207536 5.927624 6.046322 6.769917 4.633906 14 C 3.463468 2.509416 2.740233 2.758779 1.521418 15 H 3.768772 2.787914 2.574110 3.170429 2.142975 16 H 4.304167 3.459677 3.759000 3.736143 2.164792 17 H 3.732648 2.713483 3.017562 2.511992 2.160419 18 O 2.780131 2.437716 3.373508 2.639921 1.451579 19 O 2.580769 2.816504 3.845098 3.093576 2.359717 20 H 2.645825 2.907408 3.991275 2.865174 2.832967 21 O 4.706920 4.484940 5.036263 5.125111 3.056891 22 H 4.222646 3.985269 4.692622 4.481117 2.585032 6 7 8 9 10 6 C 0.000000 7 H 1.091196 0.000000 8 H 1.100163 1.754714 0.000000 9 C 1.494779 2.112354 2.146531 0.000000 10 C 2.587830 2.706484 3.032500 1.484346 0.000000 11 H 2.798527 2.473773 3.356140 2.132298 1.089760 12 H 3.000694 3.159686 3.050804 2.151247 1.100000 13 H 3.487387 3.678737 4.000811 2.127451 1.090279 14 C 2.536547 2.831708 3.462988 3.003743 4.239753 15 H 2.760953 2.620890 3.767332 3.276056 4.229211 16 H 2.793429 3.238989 3.763945 2.680731 3.870862 17 H 3.483241 3.797164 4.284523 4.027131 5.312403 18 O 2.446808 3.370612 2.690896 3.010896 4.485240 19 O 2.875369 3.826488 2.527298 3.582993 4.919750 20 H 3.648999 4.508484 3.328290 4.470156 5.838622 21 O 2.450157 3.342571 2.802046 1.366475 2.379445 22 H 2.452067 3.479351 2.749886 1.908358 3.204880 11 12 13 14 15 11 H 0.000000 12 H 1.767578 0.000000 13 H 1.770331 1.762589 0.000000 14 C 4.307527 5.065550 4.714285 0.000000 15 H 4.019730 5.113095 4.739626 1.089399 0.000000 16 H 4.092653 4.779372 4.115241 1.088478 1.762122 17 H 5.394905 6.121159 5.747905 1.089415 1.771031 18 O 4.980293 4.921252 5.045331 2.313067 3.280503 19 O 5.496025 5.049620 5.590875 3.619656 4.465809 20 H 6.361644 5.994784 6.511150 3.981849 4.852719 21 O 3.302784 2.792261 2.569770 3.485306 4.081754 22 H 4.021859 3.606550 3.494254 3.108836 3.908978 16 17 18 19 20 16 H 0.000000 17 H 1.775340 0.000000 18 O 2.533745 2.579143 0.000000 19 O 3.896273 3.894709 1.426004 0.000000 20 H 4.381409 4.006985 1.869980 0.961979 0.000000 21 O 2.918998 4.321698 2.822283 3.303070 4.195174 22 H 2.649987 3.778757 1.984979 2.531402 3.356465 21 22 21 O 0.000000 22 H 0.964251 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.132489 -0.378342 -1.730386 2 6 0 2.048307 -0.969939 -0.820333 3 1 0 1.886914 -2.009051 -1.105771 4 1 0 2.986793 -0.911255 -0.267670 5 6 0 0.893214 -0.490125 0.044729 6 6 0 -0.414180 -0.435514 -0.760818 7 1 0 -0.577175 -1.422394 -1.196948 8 1 0 -0.255938 0.254133 -1.603258 9 6 0 -1.632984 -0.051575 0.014729 10 6 0 -2.985572 -0.424425 -0.469805 11 1 0 -3.014625 -1.469522 -0.777223 12 1 0 -3.293865 0.185406 -1.331814 13 1 0 -3.727698 -0.271871 0.314213 14 6 0 0.757089 -1.339896 1.299350 15 1 0 0.472262 -2.352815 1.017112 16 1 0 -0.014807 -0.943950 1.956761 17 1 0 1.702258 -1.379611 1.839631 18 8 0 1.190059 0.820159 0.594383 19 8 0 1.426084 1.752980 -0.458055 20 1 0 2.375909 1.885661 -0.383008 21 8 0 -1.612611 1.140346 0.682683 22 1 0 -0.696014 1.374563 0.869158 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3157879 1.1485097 0.9920657 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 512.1669746968 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 512.1526943054 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.66D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-p001.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 = 0.7541 S= 0.5021 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.037316802 A.U. after 1 cycles NFock= 1 Conv=0.31D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5021 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7541, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 713 NBasis= 713 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 713 NOA= 37 NOB= 36 NVA= 676 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.11994692D+03 **** Warning!!: The largest beta MO coefficient is 0.11209293D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.16D-14 1.45D-09 XBig12= 6.80D+01 8.70D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.16D-14 1.45D-09 XBig12= 8.87D+00 3.34D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 4.10D-01 8.03D-02. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 6.37D-03 1.06D-02. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 6.79D-05 7.84D-04. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 7.47D-07 5.54D-05. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 9.58D-09 7.10D-06. 49 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 9.95D-11 6.11D-07. 5 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 9.48D-13 6.37D-08. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 2.27D-14 1.32D-08. 2 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 1.54D-15 3.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 521 with 69 vectors. Isotropic polarizability for W= 0.000000 90.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.32566 -19.32092 -19.25894 -10.35954 -10.32240 Alpha occ. eigenvalues -- -10.28695 -10.28515 -10.28208 -10.26878 -1.24700 Alpha occ. eigenvalues -- -1.14251 -1.03245 -0.90295 -0.85565 -0.80266 Alpha occ. eigenvalues -- -0.79670 -0.68387 -0.67523 -0.62776 -0.59459 Alpha occ. eigenvalues -- -0.58030 -0.55870 -0.54292 -0.52720 -0.50187 Alpha occ. eigenvalues -- -0.49357 -0.48388 -0.47459 -0.47095 -0.45952 Alpha occ. eigenvalues -- -0.45068 -0.44184 -0.42661 -0.41432 -0.39524 Alpha occ. eigenvalues -- -0.36524 -0.22588 Alpha virt. eigenvalues -- 0.02504 0.03340 0.03572 0.03933 0.05187 Alpha virt. eigenvalues -- 0.05227 0.05633 0.05962 0.06224 0.07422 Alpha virt. eigenvalues -- 0.07733 0.07884 0.08192 0.09347 0.10234 Alpha virt. eigenvalues -- 0.11073 0.11343 0.11852 0.11952 0.12325 Alpha virt. eigenvalues -- 0.12921 0.13162 0.13457 0.14188 0.14288 Alpha virt. eigenvalues -- 0.14680 0.15079 0.15471 0.16107 0.16642 Alpha virt. eigenvalues -- 0.17142 0.17402 0.17786 0.18492 0.19129 Alpha virt. eigenvalues -- 0.19712 0.20140 0.20197 0.21227 0.21391 Alpha virt. eigenvalues -- 0.22341 0.22862 0.23363 0.23667 0.24124 Alpha virt. eigenvalues -- 0.24382 0.25021 0.25294 0.25597 0.26928 Alpha virt. eigenvalues -- 0.27129 0.27251 0.27957 0.28294 0.28860 Alpha virt. eigenvalues -- 0.29364 0.29703 0.30171 0.31150 0.31823 Alpha virt. eigenvalues -- 0.32001 0.32408 0.32712 0.33950 0.34088 Alpha virt. eigenvalues -- 0.34728 0.34896 0.35070 0.35464 0.36189 Alpha virt. eigenvalues -- 0.36310 0.36709 0.37043 0.37342 0.37870 Alpha virt. eigenvalues -- 0.38320 0.38599 0.39375 0.39817 0.39980 Alpha virt. eigenvalues -- 0.40592 0.40932 0.41453 0.41546 0.41980 Alpha virt. eigenvalues -- 0.42301 0.42943 0.43559 0.43671 0.44415 Alpha virt. eigenvalues -- 0.45099 0.45506 0.45960 0.46315 0.46600 Alpha virt. eigenvalues -- 0.47137 0.47678 0.47888 0.48497 0.48660 Alpha virt. eigenvalues -- 0.49242 0.49311 0.49843 0.50354 0.50738 Alpha virt. eigenvalues -- 0.51457 0.51648 0.51987 0.52782 0.53010 Alpha virt. eigenvalues -- 0.53508 0.54308 0.54864 0.55817 0.56101 Alpha virt. eigenvalues -- 0.56507 0.57057 0.57198 0.58249 0.58877 Alpha virt. eigenvalues -- 0.59405 0.60205 0.60694 0.60817 0.61785 Alpha virt. eigenvalues -- 0.62274 0.62589 0.63098 0.63825 0.64691 Alpha virt. eigenvalues -- 0.65351 0.66046 0.67037 0.67374 0.68406 Alpha virt. eigenvalues -- 0.68866 0.69599 0.70451 0.71304 0.72175 Alpha virt. eigenvalues -- 0.73132 0.73283 0.74153 0.74270 0.74655 Alpha virt. eigenvalues -- 0.75894 0.76269 0.76803 0.77044 0.78232 Alpha virt. eigenvalues -- 0.78476 0.78896 0.79105 0.80143 0.80897 Alpha virt. eigenvalues -- 0.81686 0.82057 0.82730 0.83235 0.84029 Alpha virt. eigenvalues -- 0.84203 0.85196 0.85667 0.86006 0.86461 Alpha virt. eigenvalues -- 0.86658 0.87498 0.88905 0.89020 0.89563 Alpha virt. eigenvalues -- 0.90182 0.90778 0.90957 0.92262 0.92955 Alpha virt. eigenvalues -- 0.93335 0.93811 0.93989 0.94507 0.95395 Alpha virt. eigenvalues -- 0.96147 0.96357 0.96588 0.97807 0.98612 Alpha virt. eigenvalues -- 0.98838 0.99304 0.99724 1.00637 1.00991 Alpha virt. eigenvalues -- 1.01823 1.02592 1.03602 1.03851 1.04712 Alpha virt. eigenvalues -- 1.05355 1.05969 1.06208 1.06678 1.06948 Alpha virt. eigenvalues -- 1.08258 1.08916 1.09633 1.10110 1.10406 Alpha virt. eigenvalues -- 1.11740 1.12176 1.12387 1.13039 1.13900 Alpha virt. eigenvalues -- 1.14484 1.15331 1.15389 1.16138 1.16516 Alpha virt. eigenvalues -- 1.16893 1.18224 1.18427 1.19431 1.19727 Alpha virt. eigenvalues -- 1.21722 1.22041 1.22413 1.22928 1.23419 Alpha virt. eigenvalues -- 1.24558 1.25285 1.26204 1.27074 1.27489 Alpha virt. eigenvalues -- 1.28430 1.28494 1.29645 1.30030 1.31578 Alpha virt. eigenvalues -- 1.31831 1.32944 1.34205 1.34463 1.34598 Alpha virt. eigenvalues -- 1.35298 1.36805 1.37161 1.37797 1.38658 Alpha virt. eigenvalues -- 1.40099 1.41420 1.41439 1.42179 1.42943 Alpha virt. eigenvalues -- 1.43295 1.43557 1.43969 1.44514 1.44835 Alpha virt. eigenvalues -- 1.46000 1.47030 1.48130 1.48756 1.49913 Alpha virt. eigenvalues -- 1.50840 1.50961 1.51555 1.52746 1.53977 Alpha virt. eigenvalues -- 1.54047 1.54474 1.54855 1.55693 1.55867 Alpha virt. eigenvalues -- 1.56273 1.56943 1.57773 1.58718 1.59452 Alpha virt. eigenvalues -- 1.60368 1.60943 1.61093 1.61986 1.62393 Alpha virt. eigenvalues -- 1.63057 1.63223 1.63926 1.65045 1.65279 Alpha virt. eigenvalues -- 1.65660 1.66502 1.67468 1.68152 1.68412 Alpha virt. eigenvalues -- 1.68989 1.70662 1.71842 1.72261 1.72842 Alpha virt. eigenvalues -- 1.73713 1.73941 1.74905 1.75362 1.75547 Alpha virt. eigenvalues -- 1.76664 1.77801 1.78114 1.79364 1.80539 Alpha virt. eigenvalues -- 1.81043 1.81892 1.83290 1.83437 1.83713 Alpha virt. eigenvalues -- 1.85214 1.85729 1.86966 1.87931 1.88888 Alpha virt. eigenvalues -- 1.89668 1.90021 1.90677 1.92418 1.93133 Alpha virt. eigenvalues -- 1.94036 1.95147 1.95754 1.96217 1.97161 Alpha virt. eigenvalues -- 1.97713 1.98752 1.99490 2.00023 2.01289 Alpha virt. eigenvalues -- 2.01415 2.03654 2.03899 2.04619 2.05466 Alpha virt. eigenvalues -- 2.06188 2.07928 2.08593 2.09629 2.10921 Alpha virt. eigenvalues -- 2.11997 2.12584 2.13136 2.14219 2.14820 Alpha virt. eigenvalues -- 2.16259 2.16961 2.18472 2.19054 2.20314 Alpha virt. eigenvalues -- 2.21934 2.22596 2.23280 2.24574 2.25702 Alpha virt. eigenvalues -- 2.27604 2.27944 2.28452 2.29682 2.31460 Alpha virt. eigenvalues -- 2.31774 2.32856 2.36289 2.36982 2.37492 Alpha virt. eigenvalues -- 2.38587 2.39186 2.40833 2.42032 2.43690 Alpha virt. eigenvalues -- 2.44142 2.46555 2.47905 2.48410 2.50088 Alpha virt. eigenvalues -- 2.51319 2.52324 2.53554 2.55564 2.56894 Alpha virt. eigenvalues -- 2.58215 2.59095 2.60738 2.64548 2.66254 Alpha virt. eigenvalues -- 2.66940 2.69418 2.70355 2.72546 2.74174 Alpha virt. eigenvalues -- 2.76815 2.76987 2.78962 2.81847 2.84401 Alpha virt. eigenvalues -- 2.85522 2.87240 2.88635 2.92528 2.93237 Alpha virt. eigenvalues -- 2.96862 2.98217 2.99438 3.01475 3.02426 Alpha virt. eigenvalues -- 3.05622 3.06883 3.08205 3.08512 3.12389 Alpha virt. eigenvalues -- 3.14083 3.16641 3.17098 3.18112 3.19567 Alpha virt. eigenvalues -- 3.22031 3.23277 3.25354 3.26407 3.27999 Alpha virt. eigenvalues -- 3.31598 3.32976 3.33773 3.35163 3.36431 Alpha virt. eigenvalues -- 3.38533 3.40965 3.41244 3.42056 3.44254 Alpha virt. eigenvalues -- 3.44777 3.45879 3.46123 3.46724 3.47731 Alpha virt. eigenvalues -- 3.50052 3.51562 3.52253 3.53362 3.54165 Alpha virt. eigenvalues -- 3.54909 3.55043 3.58074 3.58369 3.59227 Alpha virt. eigenvalues -- 3.60160 3.61213 3.61973 3.63793 3.64934 Alpha virt. eigenvalues -- 3.65853 3.66848 3.67467 3.68332 3.69451 Alpha virt. eigenvalues -- 3.71230 3.72775 3.73167 3.73832 3.74929 Alpha virt. eigenvalues -- 3.75473 3.76748 3.77701 3.79189 3.79528 Alpha virt. eigenvalues -- 3.81178 3.81992 3.82390 3.83364 3.85245 Alpha virt. eigenvalues -- 3.86011 3.86985 3.87626 3.89618 3.90927 Alpha virt. eigenvalues -- 3.91541 3.92509 3.95328 3.95608 3.97110 Alpha virt. eigenvalues -- 3.98603 3.99172 4.00765 4.00992 4.01949 Alpha virt. eigenvalues -- 4.02358 4.03655 4.04387 4.05893 4.06739 Alpha virt. eigenvalues -- 4.08229 4.10972 4.12422 4.12724 4.13797 Alpha virt. eigenvalues -- 4.15089 4.15755 4.16337 4.18496 4.19575 Alpha virt. eigenvalues -- 4.20691 4.22237 4.22775 4.24077 4.26352 Alpha virt. eigenvalues -- 4.27346 4.27997 4.30866 4.31769 4.32596 Alpha virt. eigenvalues -- 4.33114 4.35098 4.37644 4.38782 4.39850 Alpha virt. eigenvalues -- 4.41140 4.41867 4.43505 4.44345 4.45223 Alpha virt. eigenvalues -- 4.45862 4.48164 4.48621 4.50882 4.52186 Alpha virt. eigenvalues -- 4.53627 4.54672 4.56341 4.57346 4.58061 Alpha virt. eigenvalues -- 4.58872 4.59780 4.60926 4.62359 4.64758 Alpha virt. eigenvalues -- 4.65770 4.66267 4.67484 4.68851 4.69397 Alpha virt. eigenvalues -- 4.70537 4.71647 4.73128 4.75313 4.76391 Alpha virt. eigenvalues -- 4.79559 4.79988 4.81040 4.82374 4.84765 Alpha virt. eigenvalues -- 4.86592 4.87840 4.89363 4.90854 4.92143 Alpha virt. eigenvalues -- 4.94032 4.96733 4.98662 4.99895 5.01556 Alpha virt. eigenvalues -- 5.03657 5.05102 5.06091 5.07492 5.10564 Alpha virt. eigenvalues -- 5.11344 5.12615 5.14502 5.15000 5.16355 Alpha virt. eigenvalues -- 5.17115 5.18346 5.18748 5.21197 5.21818 Alpha virt. eigenvalues -- 5.22775 5.24435 5.25930 5.27418 5.28856 Alpha virt. eigenvalues -- 5.30010 5.30291 5.31355 5.33751 5.35830 Alpha virt. eigenvalues -- 5.36086 5.38400 5.39704 5.42154 5.42496 Alpha virt. eigenvalues -- 5.46488 5.47830 5.49468 5.50567 5.51910 Alpha virt. eigenvalues -- 5.52212 5.56317 5.58981 5.59239 5.62898 Alpha virt. eigenvalues -- 5.63135 5.66416 5.68025 5.74634 5.77689 Alpha virt. eigenvalues -- 5.81621 5.83848 5.86273 5.88295 5.89862 Alpha virt. eigenvalues -- 5.91812 5.93259 5.95115 5.96776 5.98875 Alpha virt. eigenvalues -- 6.03051 6.05453 6.06090 6.06509 6.11216 Alpha virt. eigenvalues -- 6.14684 6.23480 6.32412 6.36159 6.39213 Alpha virt. eigenvalues -- 6.44721 6.46875 6.51653 6.53421 6.55545 Alpha virt. eigenvalues -- 6.60043 6.62391 6.64452 6.65819 6.68229 Alpha virt. eigenvalues -- 6.69836 6.72997 6.74404 6.77730 6.81178 Alpha virt. eigenvalues -- 6.82805 6.89397 6.92933 6.95656 7.00110 Alpha virt. eigenvalues -- 7.02228 7.03500 7.06460 7.07944 7.12610 Alpha virt. eigenvalues -- 7.15130 7.18631 7.22290 7.31023 7.35488 Alpha virt. eigenvalues -- 7.37653 7.40655 7.42703 7.53250 7.62278 Alpha virt. eigenvalues -- 7.76707 7.78340 7.89963 7.99512 8.23912 Alpha virt. eigenvalues -- 8.26354 8.41228 15.61522 15.89771 15.98120 Alpha virt. eigenvalues -- 16.48313 17.38533 17.67549 18.15943 19.01227 Alpha virt. eigenvalues -- 19.83936 Beta occ. eigenvalues -- -19.32567 -19.32088 -19.25533 -10.35914 -10.31150 Beta occ. eigenvalues -- -10.28739 -10.28516 -10.28200 -10.26933 -1.24694 Beta occ. eigenvalues -- -1.13137 -1.03220 -0.89976 -0.84507 -0.80237 Beta occ. eigenvalues -- -0.79436 -0.67975 -0.66653 -0.62557 -0.59205 Beta occ. eigenvalues -- -0.57375 -0.55484 -0.53684 -0.51783 -0.49455 Beta occ. eigenvalues -- -0.48748 -0.48202 -0.47363 -0.46764 -0.45621 Beta occ. eigenvalues -- -0.44846 -0.43594 -0.41225 -0.40433 -0.39378 Beta occ. eigenvalues -- -0.36374 Beta virt. eigenvalues -- 0.02520 0.03445 0.03845 0.04073 0.05129 Beta virt. eigenvalues -- 0.05496 0.05803 0.06021 0.06335 0.06772 Beta virt. eigenvalues -- 0.07854 0.08089 0.08361 0.08585 0.09596 Beta virt. eigenvalues -- 0.10353 0.11367 0.11588 0.12043 0.12157 Beta virt. eigenvalues -- 0.12469 0.13163 0.13406 0.13638 0.14370 Beta virt. eigenvalues -- 0.14528 0.14855 0.15393 0.15751 0.16395 Beta virt. eigenvalues -- 0.17128 0.17404 0.17630 0.17981 0.18630 Beta virt. eigenvalues -- 0.19353 0.20109 0.20311 0.20423 0.21445 Beta virt. eigenvalues -- 0.21636 0.22666 0.23029 0.23511 0.23814 Beta virt. eigenvalues -- 0.24377 0.24574 0.25296 0.25530 0.25801 Beta virt. eigenvalues -- 0.27171 0.27373 0.27556 0.28258 0.28405 Beta virt. eigenvalues -- 0.29091 0.29587 0.30135 0.30490 0.31435 Beta virt. eigenvalues -- 0.32160 0.32203 0.32626 0.33002 0.34114 Beta virt. eigenvalues -- 0.34281 0.35071 0.35088 0.35205 0.35697 Beta virt. eigenvalues -- 0.36298 0.36518 0.36870 0.37205 0.37557 Beta virt. eigenvalues -- 0.38112 0.38458 0.38679 0.39713 0.39948 Beta virt. eigenvalues -- 0.40112 0.40705 0.41167 0.41655 0.41894 Beta virt. eigenvalues -- 0.42194 0.42443 0.43140 0.43680 0.43925 Beta virt. eigenvalues -- 0.44540 0.45432 0.45726 0.46079 0.46431 Beta virt. eigenvalues -- 0.46739 0.47254 0.47861 0.48114 0.48588 Beta virt. eigenvalues -- 0.48742 0.49367 0.49464 0.50170 0.50476 Beta virt. eigenvalues -- 0.50936 0.51564 0.51754 0.52133 0.52884 Beta virt. eigenvalues -- 0.53114 0.53640 0.54421 0.54995 0.56075 Beta virt. eigenvalues -- 0.56220 0.56606 0.57190 0.57219 0.58359 Beta virt. eigenvalues -- 0.58901 0.59466 0.60298 0.60800 0.60993 Beta virt. eigenvalues -- 0.61849 0.62379 0.62716 0.63285 0.63919 Beta virt. eigenvalues -- 0.64737 0.65441 0.66156 0.67121 0.67422 Beta virt. eigenvalues -- 0.68559 0.69161 0.69670 0.70552 0.71380 Beta virt. eigenvalues -- 0.72190 0.73187 0.73403 0.74208 0.74326 Beta virt. eigenvalues -- 0.74744 0.75950 0.76357 0.76886 0.77097 Beta virt. eigenvalues -- 0.78347 0.78674 0.78858 0.79159 0.80224 Beta virt. eigenvalues -- 0.80981 0.81886 0.82129 0.82785 0.83293 Beta virt. eigenvalues -- 0.84179 0.84298 0.85317 0.85706 0.86159 Beta virt. eigenvalues -- 0.86531 0.86761 0.87604 0.88942 0.89005 Beta virt. eigenvalues -- 0.89803 0.90214 0.90805 0.91051 0.92308 Beta virt. eigenvalues -- 0.92953 0.93415 0.93866 0.94056 0.94589 Beta virt. eigenvalues -- 0.95498 0.96235 0.96480 0.96642 0.97896 Beta virt. eigenvalues -- 0.98683 0.98861 0.99616 0.99753 1.00708 Beta virt. eigenvalues -- 1.01073 1.01888 1.02624 1.03796 1.03923 Beta virt. eigenvalues -- 1.04789 1.05495 1.06051 1.06251 1.06752 Beta virt. eigenvalues -- 1.06956 1.08386 1.08980 1.09728 1.10081 Beta virt. eigenvalues -- 1.10414 1.11744 1.12272 1.12411 1.13100 Beta virt. eigenvalues -- 1.13925 1.14539 1.15397 1.15459 1.16169 Beta virt. eigenvalues -- 1.16648 1.16952 1.18422 1.18535 1.19446 Beta virt. eigenvalues -- 1.19793 1.21833 1.22110 1.22408 1.23017 Beta virt. eigenvalues -- 1.23513 1.24568 1.25255 1.26360 1.27156 Beta virt. eigenvalues -- 1.27499 1.28455 1.28580 1.29653 1.30109 Beta virt. eigenvalues -- 1.31606 1.31857 1.33042 1.34228 1.34602 Beta virt. eigenvalues -- 1.34708 1.35374 1.36953 1.37189 1.37875 Beta virt. eigenvalues -- 1.38705 1.40173 1.41460 1.41584 1.42305 Beta virt. eigenvalues -- 1.42977 1.43286 1.43776 1.44155 1.44573 Beta virt. eigenvalues -- 1.44868 1.46029 1.47080 1.48231 1.48820 Beta virt. eigenvalues -- 1.50041 1.51006 1.51100 1.51691 1.52827 Beta virt. eigenvalues -- 1.54025 1.54199 1.54625 1.54944 1.55733 Beta virt. eigenvalues -- 1.55860 1.56338 1.57065 1.57926 1.58839 Beta virt. eigenvalues -- 1.59539 1.60497 1.61135 1.61236 1.62057 Beta virt. eigenvalues -- 1.62514 1.63148 1.63301 1.63959 1.65120 Beta virt. eigenvalues -- 1.65409 1.65904 1.66647 1.67579 1.68248 Beta virt. eigenvalues -- 1.68568 1.69150 1.70760 1.71965 1.72635 Beta virt. eigenvalues -- 1.73177 1.73779 1.74346 1.74921 1.75421 Beta virt. eigenvalues -- 1.75933 1.76908 1.77888 1.78352 1.79522 Beta virt. eigenvalues -- 1.80567 1.81160 1.81953 1.83390 1.83498 Beta virt. eigenvalues -- 1.83758 1.85300 1.85805 1.87047 1.88003 Beta virt. eigenvalues -- 1.88938 1.89860 1.90193 1.90831 1.92565 Beta virt. eigenvalues -- 1.93178 1.94184 1.95224 1.95805 1.96259 Beta virt. eigenvalues -- 1.97251 1.97950 1.98844 1.99636 2.00154 Beta virt. eigenvalues -- 2.01478 2.01501 2.03818 2.04109 2.04694 Beta virt. eigenvalues -- 2.05565 2.06344 2.08032 2.08668 2.09798 Beta virt. eigenvalues -- 2.11151 2.12045 2.12723 2.13233 2.14242 Beta virt. eigenvalues -- 2.14847 2.16381 2.17064 2.18622 2.19143 Beta virt. eigenvalues -- 2.20536 2.21953 2.22896 2.23427 2.24655 Beta virt. eigenvalues -- 2.25950 2.27658 2.28021 2.28604 2.29817 Beta virt. eigenvalues -- 2.31561 2.31917 2.33042 2.36359 2.37315 Beta virt. eigenvalues -- 2.37708 2.38605 2.39401 2.40975 2.42102 Beta virt. eigenvalues -- 2.43768 2.44229 2.46728 2.48170 2.48702 Beta virt. eigenvalues -- 2.50353 2.51498 2.52796 2.53758 2.55781 Beta virt. eigenvalues -- 2.57032 2.58543 2.59204 2.60920 2.64623 Beta virt. eigenvalues -- 2.66542 2.67188 2.69662 2.70741 2.72687 Beta virt. eigenvalues -- 2.74291 2.76959 2.77285 2.79126 2.82041 Beta virt. eigenvalues -- 2.84710 2.85604 2.87620 2.88710 2.92831 Beta virt. eigenvalues -- 2.93578 2.97129 2.98388 2.99763 3.01885 Beta virt. eigenvalues -- 3.02728 3.05832 3.07009 3.08472 3.08628 Beta virt. eigenvalues -- 3.12884 3.14990 3.16803 3.17649 3.18436 Beta virt. eigenvalues -- 3.20363 3.22671 3.23783 3.25863 3.26527 Beta virt. eigenvalues -- 3.28072 3.32064 3.33114 3.34004 3.35499 Beta virt. eigenvalues -- 3.37275 3.38768 3.41311 3.41934 3.42156 Beta virt. eigenvalues -- 3.44757 3.45037 3.46083 3.46487 3.46943 Beta virt. eigenvalues -- 3.47999 3.50409 3.51856 3.52509 3.53655 Beta virt. eigenvalues -- 3.54530 3.55076 3.55254 3.58481 3.58540 Beta virt. eigenvalues -- 3.59706 3.60422 3.61812 3.62298 3.64087 Beta virt. eigenvalues -- 3.65180 3.66314 3.67134 3.67657 3.68748 Beta virt. eigenvalues -- 3.69629 3.71377 3.73491 3.74070 3.74193 Beta virt. eigenvalues -- 3.75429 3.76164 3.77186 3.77959 3.79526 Beta virt. eigenvalues -- 3.80210 3.81491 3.82550 3.83082 3.83750 Beta virt. eigenvalues -- 3.85870 3.86395 3.87396 3.88053 3.89767 Beta virt. eigenvalues -- 3.91211 3.92136 3.93135 3.95495 3.95849 Beta virt. eigenvalues -- 3.97454 3.98980 3.99396 4.01218 4.01464 Beta virt. eigenvalues -- 4.02139 4.02672 4.04423 4.04504 4.06324 Beta virt. eigenvalues -- 4.06916 4.08663 4.11207 4.12588 4.13017 Beta virt. eigenvalues -- 4.14121 4.15498 4.15830 4.16696 4.18672 Beta virt. eigenvalues -- 4.19909 4.21161 4.22432 4.23084 4.24413 Beta virt. eigenvalues -- 4.26557 4.27579 4.28455 4.31180 4.31948 Beta virt. eigenvalues -- 4.33025 4.33476 4.35434 4.37991 4.39030 Beta virt. eigenvalues -- 4.40091 4.41511 4.42167 4.43678 4.44612 Beta virt. eigenvalues -- 4.45365 4.46242 4.48600 4.48892 4.51139 Beta virt. eigenvalues -- 4.52384 4.53884 4.54951 4.56528 4.57590 Beta virt. eigenvalues -- 4.58321 4.59029 4.59948 4.61219 4.62544 Beta virt. eigenvalues -- 4.65040 4.65970 4.66590 4.67689 4.69122 Beta virt. eigenvalues -- 4.69560 4.70918 4.71787 4.73345 4.75431 Beta virt. eigenvalues -- 4.76682 4.79800 4.80251 4.81246 4.82554 Beta virt. eigenvalues -- 4.85041 4.86758 4.88061 4.89504 4.90964 Beta virt. eigenvalues -- 4.92309 4.94270 4.96853 4.98844 5.00123 Beta virt. eigenvalues -- 5.01772 5.03900 5.05282 5.06278 5.07690 Beta virt. eigenvalues -- 5.10744 5.11524 5.12790 5.14653 5.15277 Beta virt. eigenvalues -- 5.16622 5.17239 5.18548 5.18956 5.21474 Beta virt. eigenvalues -- 5.21954 5.23078 5.24702 5.26027 5.27561 Beta virt. eigenvalues -- 5.29046 5.30228 5.30792 5.31521 5.33867 Beta virt. eigenvalues -- 5.36073 5.36253 5.38515 5.39876 5.42287 Beta virt. eigenvalues -- 5.42757 5.46627 5.47993 5.49689 5.50762 Beta virt. eigenvalues -- 5.52075 5.52350 5.56539 5.59156 5.59595 Beta virt. eigenvalues -- 5.63010 5.63278 5.66559 5.68124 5.74788 Beta virt. eigenvalues -- 5.78042 5.81894 5.84087 5.86404 5.88366 Beta virt. eigenvalues -- 5.90009 5.91961 5.93414 5.95212 5.96961 Beta virt. eigenvalues -- 5.98962 6.03214 6.05900 6.06187 6.06717 Beta virt. eigenvalues -- 6.11336 6.14737 6.23511 6.32546 6.36475 Beta virt. eigenvalues -- 6.39510 6.44838 6.46901 6.51706 6.53572 Beta virt. eigenvalues -- 6.55655 6.60088 6.62452 6.64508 6.66214 Beta virt. eigenvalues -- 6.68686 6.70250 6.73249 6.74640 6.77982 Beta virt. eigenvalues -- 6.81364 6.82899 6.89510 6.92964 6.95678 Beta virt. eigenvalues -- 7.00355 7.02388 7.03561 7.06999 7.08553 Beta virt. eigenvalues -- 7.12642 7.16125 7.18860 7.22325 7.31617 Beta virt. eigenvalues -- 7.35964 7.38649 7.40792 7.42772 7.53286 Beta virt. eigenvalues -- 7.62324 7.76894 7.78484 7.90021 7.99841 Beta virt. eigenvalues -- 8.23929 8.26676 8.41235 15.61535 15.90257 Beta virt. eigenvalues -- 15.98493 16.49629 17.38567 17.67645 18.15948 Beta virt. eigenvalues -- 19.01356 19.84138 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.422366 0.407770 -0.008890 -0.038642 -0.059838 -0.035935 2 C 0.407770 7.302583 0.522404 0.475693 -0.761177 0.129681 3 H -0.008890 0.522404 0.416591 0.006535 -0.047058 -0.013914 4 H -0.038642 0.475693 0.006535 0.447658 -0.076222 0.002281 5 C -0.059838 -0.761177 -0.047058 -0.076222 6.475579 -0.416250 6 C -0.035935 0.129681 -0.013914 0.002281 -0.416250 6.544953 7 H 0.011827 -0.026639 -0.013223 -0.005374 -0.024749 0.272766 8 H -0.034334 -0.084310 0.000151 -0.000277 -0.117436 0.471511 9 C 0.009418 -0.103783 -0.003158 -0.006276 0.307988 -0.350939 10 C 0.000209 0.001583 0.001072 0.000794 -0.013203 -0.037161 11 H -0.000150 -0.000809 0.000234 0.000103 -0.005687 -0.013816 12 H 0.000319 0.001328 -0.000008 0.000093 -0.005214 -0.022951 13 H -0.000010 0.001273 0.000183 0.000041 0.004674 0.010594 14 C 0.023371 -0.180736 -0.023980 -0.051875 -0.791669 -0.142597 15 H -0.003412 -0.028389 -0.006045 0.000579 -0.069296 -0.005544 16 H 0.000932 0.037546 0.006237 -0.000555 -0.047635 -0.043579 17 H 0.006593 -0.075784 -0.010665 -0.027050 -0.095985 -0.008531 18 O -0.002256 0.025886 -0.013586 -0.006500 -0.516324 0.167471 19 O 0.025455 -0.061194 -0.005447 -0.005194 -0.098459 -0.072008 20 H 0.002284 -0.009750 0.000294 -0.003032 0.025185 0.021062 21 O -0.000432 0.008698 -0.000138 0.000878 -0.048554 0.098751 22 H 0.000055 -0.010767 0.000167 -0.000683 -0.067269 -0.042074 7 8 9 10 11 12 1 H 0.011827 -0.034334 0.009418 0.000209 -0.000150 0.000319 2 C -0.026639 -0.084310 -0.103783 0.001583 -0.000809 0.001328 3 H -0.013223 0.000151 -0.003158 0.001072 0.000234 -0.000008 4 H -0.005374 -0.000277 -0.006276 0.000794 0.000103 0.000093 5 C -0.024749 -0.117436 0.307988 -0.013203 -0.005687 -0.005214 6 C 0.272766 0.471511 -0.350939 -0.037161 -0.013816 -0.022951 7 H 0.642690 -0.107499 -0.089683 0.031424 -0.014187 0.009199 8 H -0.107499 0.616661 -0.090213 -0.026365 0.005039 -0.009841 9 C -0.089683 -0.090213 6.790372 -0.581746 -0.007147 -0.049902 10 C 0.031424 -0.026365 -0.581746 6.590056 0.422627 0.393151 11 H -0.014187 0.005039 -0.007147 0.422627 0.388258 -0.006752 12 H 0.009199 -0.009841 -0.049902 0.393151 -0.006752 0.410628 13 H 0.000319 -0.001974 -0.086181 0.407187 -0.007332 -0.008042 14 C 0.055701 0.016203 -0.025878 -0.011684 0.002222 0.002984 15 H -0.002741 0.010049 -0.019386 -0.000653 0.001345 0.000003 16 H 0.005528 -0.000468 -0.056491 0.005073 -0.001103 -0.000306 17 H 0.006346 -0.000011 0.034343 -0.003627 -0.000153 0.000384 18 O -0.036377 0.035928 -0.011741 -0.010843 0.001439 -0.003368 19 O 0.022690 -0.011911 0.012107 0.002107 -0.000458 0.001570 20 H -0.001558 0.002747 -0.002001 0.000037 -0.000047 -0.000140 21 O 0.018039 -0.020959 -0.283519 -0.082988 -0.015005 0.023403 22 H -0.012322 0.024196 0.119354 -0.003857 0.005666 -0.007833 13 14 15 16 17 18 1 H -0.000010 0.023371 -0.003412 0.000932 0.006593 -0.002256 2 C 0.001273 -0.180736 -0.028389 0.037546 -0.075784 0.025886 3 H 0.000183 -0.023980 -0.006045 0.006237 -0.010665 -0.013586 4 H 0.000041 -0.051875 0.000579 -0.000555 -0.027050 -0.006500 5 C 0.004674 -0.791669 -0.069296 -0.047635 -0.095985 -0.516324 6 C 0.010594 -0.142597 -0.005544 -0.043579 -0.008531 0.167471 7 H 0.000319 0.055701 -0.002741 0.005528 0.006346 -0.036377 8 H -0.001974 0.016203 0.010049 -0.000468 -0.000011 0.035928 9 C -0.086181 -0.025878 -0.019386 -0.056491 0.034343 -0.011741 10 C 0.407187 -0.011684 -0.000653 0.005073 -0.003627 -0.010843 11 H -0.007332 0.002222 0.001345 -0.001103 -0.000153 0.001439 12 H -0.008042 0.002984 0.000003 -0.000306 0.000384 -0.003368 13 H 0.351876 -0.002992 -0.001014 0.001553 -0.000703 0.000066 14 C -0.002992 6.999626 0.475577 0.370937 0.472091 0.084678 15 H -0.001014 0.475577 0.388090 -0.012619 -0.003352 0.000353 16 H 0.001553 0.370937 -0.012619 0.477482 -0.063395 0.024662 17 H -0.000703 0.472091 -0.003352 -0.063395 0.509697 0.021186 18 O 0.000066 0.084678 0.000353 0.024662 0.021186 9.049582 19 O -0.000468 0.042805 0.003593 -0.002957 0.001230 -0.231710 20 H 0.000057 -0.009871 -0.000031 -0.001498 -0.000868 0.026122 21 O 0.013793 0.036227 0.002827 -0.009033 0.001333 -0.053426 22 H -0.009844 0.010289 0.000914 0.004489 0.001910 0.057829 19 20 21 22 1 H 0.025455 0.002284 -0.000432 0.000055 2 C -0.061194 -0.009750 0.008698 -0.010767 3 H -0.005447 0.000294 -0.000138 0.000167 4 H -0.005194 -0.003032 0.000878 -0.000683 5 C -0.098459 0.025185 -0.048554 -0.067269 6 C -0.072008 0.021062 0.098751 -0.042074 7 H 0.022690 -0.001558 0.018039 -0.012322 8 H -0.011911 0.002747 -0.020959 0.024196 9 C 0.012107 -0.002001 -0.283519 0.119354 10 C 0.002107 0.000037 -0.082988 -0.003857 11 H -0.000458 -0.000047 -0.015005 0.005666 12 H 0.001570 -0.000140 0.023403 -0.007833 13 H -0.000468 0.000057 0.013793 -0.009844 14 C 0.042805 -0.009871 0.036227 0.010289 15 H 0.003593 -0.000031 0.002827 0.000914 16 H -0.002957 -0.001498 -0.009033 0.004489 17 H 0.001230 -0.000868 0.001333 0.001910 18 O -0.231710 0.026122 -0.053426 0.057829 19 O 8.571686 0.140836 0.024958 -0.015074 20 H 0.140836 0.673955 -0.001536 0.001453 21 O 0.024958 -0.001536 9.066475 0.003161 22 H -0.015074 0.001453 0.003161 0.750738 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.001051 -0.009237 -0.001165 0.004473 0.004869 0.000221 2 C -0.009237 0.049483 0.006171 -0.000534 -0.031640 0.001893 3 H -0.001165 0.006171 0.000902 -0.000195 -0.005443 0.000734 4 H 0.004473 -0.000534 -0.000195 -0.009701 0.004485 -0.000434 5 C 0.004869 -0.031640 -0.005443 0.004485 0.055834 0.006646 6 C 0.000221 0.001893 0.000734 -0.000434 0.006646 -0.084257 7 H -0.001285 0.010321 0.001230 0.001176 -0.015989 0.024536 8 H 0.003679 -0.015559 -0.002029 -0.001932 0.023669 -0.011200 9 C -0.001036 -0.027901 -0.002303 0.000496 -0.000458 -0.036043 10 C 0.000357 0.005147 0.000545 -0.000197 -0.004508 0.037931 11 H -0.000005 0.000019 0.000004 -0.000013 -0.000621 0.007785 12 H -0.000081 -0.000559 -0.000040 -0.000008 0.000662 -0.001332 13 H 0.000088 0.000550 0.000045 -0.000015 0.000565 0.001020 14 C -0.001205 0.011004 0.000290 0.001531 -0.029681 0.019611 15 H -0.000071 0.002075 0.000123 -0.000326 -0.001139 0.005892 16 H -0.000083 0.007100 0.000670 -0.001087 0.000417 0.006984 17 H 0.000449 -0.014845 -0.001472 0.001935 0.007786 -0.006007 18 O -0.002836 0.003310 0.000925 0.001271 -0.009078 0.003127 19 O 0.000663 0.000622 -0.000081 -0.000453 0.002415 -0.000552 20 H 0.000503 -0.001671 -0.000074 -0.000509 0.000840 0.000525 21 O 0.000226 0.001966 0.000055 -0.000017 -0.001610 0.010930 22 H 0.000253 -0.000652 -0.000140 0.000042 -0.002630 0.018258 7 8 9 10 11 12 1 H -0.001285 0.003679 -0.001036 0.000357 -0.000005 -0.000081 2 C 0.010321 -0.015559 -0.027901 0.005147 0.000019 -0.000559 3 H 0.001230 -0.002029 -0.002303 0.000545 0.000004 -0.000040 4 H 0.001176 -0.001932 0.000496 -0.000197 -0.000013 -0.000008 5 C -0.015989 0.023669 -0.000458 -0.004508 -0.000621 0.000662 6 C 0.024536 -0.011200 -0.036043 0.037931 0.007785 -0.001332 7 H 0.009333 0.004779 -0.055097 0.005792 -0.000337 -0.000933 8 H 0.004779 -0.007993 0.062170 -0.002055 0.001391 0.000295 9 C -0.055097 0.062170 1.383653 -0.158272 -0.020090 0.015465 10 C 0.005792 -0.002055 -0.158272 -0.016391 0.002528 -0.001244 11 H -0.000337 0.001391 -0.020090 0.002528 -0.001513 0.001328 12 H -0.000933 0.000295 0.015465 -0.001244 0.001328 0.027406 13 H 0.001408 -0.001725 -0.028346 0.017918 0.002110 -0.004926 14 C 0.004960 -0.001486 -0.035202 0.004383 -0.000314 -0.000839 15 H 0.001424 -0.000290 -0.013103 0.000713 -0.000024 0.000016 16 H 0.004261 -0.003014 -0.041361 0.005641 -0.000014 -0.000708 17 H -0.002776 0.002015 0.026665 -0.002589 -0.000006 0.000140 18 O -0.000533 0.004099 -0.002354 0.000069 -0.000075 0.000071 19 O 0.000455 -0.004014 -0.001784 0.000296 -0.000036 -0.000149 20 H -0.000062 0.000069 0.000535 -0.000157 0.000007 0.000018 21 O 0.003545 -0.007817 -0.141092 0.019892 0.001752 0.001810 22 H -0.000643 0.002919 -0.029266 0.000497 -0.000388 0.000510 13 14 15 16 17 18 1 H 0.000088 -0.001205 -0.000071 -0.000083 0.000449 -0.002836 2 C 0.000550 0.011004 0.002075 0.007100 -0.014845 0.003310 3 H 0.000045 0.000290 0.000123 0.000670 -0.001472 0.000925 4 H -0.000015 0.001531 -0.000326 -0.001087 0.001935 0.001271 5 C 0.000565 -0.029681 -0.001139 0.000417 0.007786 -0.009078 6 C 0.001020 0.019611 0.005892 0.006984 -0.006007 0.003127 7 H 0.001408 0.004960 0.001424 0.004261 -0.002776 -0.000533 8 H -0.001725 -0.001486 -0.000290 -0.003014 0.002015 0.004099 9 C -0.028346 -0.035202 -0.013103 -0.041361 0.026665 -0.002354 10 C 0.017918 0.004383 0.000713 0.005641 -0.002589 0.000069 11 H 0.002110 -0.000314 -0.000024 -0.000014 -0.000006 -0.000075 12 H -0.004926 -0.000839 0.000016 -0.000708 0.000140 0.000071 13 H 0.015863 0.001354 -0.000071 0.001287 -0.000204 -0.000053 14 C 0.001354 0.047547 0.000388 0.009786 -0.016393 0.000630 15 H -0.000071 0.000388 0.003196 0.001060 -0.005480 0.000510 16 H 0.001287 0.009786 0.001060 0.008238 -0.014187 0.000025 17 H -0.000204 -0.016393 -0.005480 -0.014187 0.031412 -0.001277 18 O -0.000053 0.000630 0.000510 0.000025 -0.001277 0.000598 19 O 0.000089 0.001074 0.000000 0.000288 -0.000206 0.000719 20 H -0.000022 -0.000386 0.000004 -0.000320 0.000373 -0.000378 21 O 0.001929 0.004432 0.000942 0.006037 -0.003184 -0.001129 22 H 0.000391 -0.002676 -0.000166 -0.000681 0.000345 0.000303 19 20 21 22 1 H 0.000663 0.000503 0.000226 0.000253 2 C 0.000622 -0.001671 0.001966 -0.000652 3 H -0.000081 -0.000074 0.000055 -0.000140 4 H -0.000453 -0.000509 -0.000017 0.000042 5 C 0.002415 0.000840 -0.001610 -0.002630 6 C -0.000552 0.000525 0.010930 0.018258 7 H 0.000455 -0.000062 0.003545 -0.000643 8 H -0.004014 0.000069 -0.007817 0.002919 9 C -0.001784 0.000535 -0.141092 -0.029266 10 C 0.000296 -0.000157 0.019892 0.000497 11 H -0.000036 0.000007 0.001752 -0.000388 12 H -0.000149 0.000018 0.001810 0.000510 13 H 0.000089 -0.000022 0.001929 0.000391 14 C 0.001074 -0.000386 0.004432 -0.002676 15 H 0.000000 0.000004 0.000942 -0.000166 16 H 0.000288 -0.000320 0.006037 -0.000681 17 H -0.000206 0.000373 -0.003184 0.000345 18 O 0.000719 -0.000378 -0.001129 0.000303 19 O -0.000900 0.002002 -0.000447 -0.001276 20 H 0.002002 -0.001133 0.000117 0.000307 21 O -0.000447 0.000117 0.206931 0.013177 22 H -0.001276 0.000307 0.013177 -0.019425 Mulliken charges and spin densities: 1 2 1 H 0.273299 -0.002276 2 C -1.571109 -0.002936 3 H 0.192243 -0.001246 4 H 0.287025 -0.000013 5 C 2.448601 0.005389 6 C -0.513772 0.006268 7 H 0.257823 -0.004435 8 H 0.323115 0.045973 9 C 0.494464 0.895275 10 C -1.083190 -0.083705 11 H 0.245712 -0.006516 12 H 0.271293 0.036900 13 H 0.326944 0.009253 14 C -1.351428 0.018807 15 H 0.269150 -0.004328 16 H 0.305198 -0.009661 17 H 0.235011 0.002491 18 O -0.609071 -0.002057 19 O -0.344156 -0.001275 20 H 0.136299 0.000587 21 O -0.782952 0.118445 22 H 0.189501 -0.020940 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.818542 -0.006471 5 C 2.448601 0.005389 6 C 0.067166 0.047806 9 C 0.494464 0.895275 10 C -0.239241 -0.044068 14 C -0.542069 0.007310 18 O -0.609071 -0.002057 19 O -0.207857 -0.000688 21 O -0.593452 0.097504 APT charges: 1 1 H 0.007971 2 C -0.032068 3 H 0.011144 4 H -0.015252 5 C 0.467245 6 C 0.011762 7 H 0.001569 8 H -0.044785 9 C 0.326085 10 C 0.081549 11 H -0.000174 12 H -0.058196 13 H -0.009754 14 C -0.022516 15 H 0.006852 16 H 0.021136 17 H -0.004719 18 O -0.375510 19 O -0.305612 20 H 0.250620 21 O -0.653765 22 H 0.336419 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.028205 5 C 0.467245 6 C -0.031455 9 C 0.326085 10 C 0.013425 14 C 0.000752 18 O -0.375510 19 O -0.054992 21 O -0.317346 Electronic spatial extent (au): = 1350.3926 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7840 Y= -1.7583 Z= -1.0357 Tot= 3.4518 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.8974 YY= -56.1819 ZZ= -57.0746 XY= 4.3930 XZ= 0.7410 YZ= -0.4299 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4872 YY= -0.7973 ZZ= -1.6899 XY= 4.3930 XZ= 0.7410 YZ= -0.4299 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 29.3183 YYY= 10.8870 ZZZ= 3.1556 XYY= 12.9151 XXY= 10.4215 XXZ= -4.5897 XZZ= 3.5689 YZZ= 4.4571 YYZ= -0.5904 XYZ= -1.0419 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1006.2534 YYYY= -415.4480 ZZZZ= -282.6046 XXXY= 54.9853 XXXZ= -8.1982 YYYX= 29.6873 YYYZ= 7.1845 ZZZX= -4.4803 ZZZY= -0.9026 XXYY= -234.2800 XXZZ= -227.7571 YYZZ= -117.3036 XXYZ= -12.0130 YYXZ= -1.3320 ZZXY= 2.7917 N-N= 5.121526943054D+02 E-N=-2.104818440463D+03 KE= 4.593149730123D+02 Exact polarizability: 100.687 0.966 88.662 -0.344 -1.679 83.631 Approx polarizability: 94.815 2.355 97.060 -0.684 -1.478 93.468 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00002 -0.08028 -0.02865 -0.02678 2 C(13) -0.00139 -1.56579 -0.55871 -0.52229 3 H(1) 0.00003 0.13075 0.04666 0.04361 4 H(1) -0.00004 -0.18332 -0.06541 -0.06115 5 C(13) 0.01927 21.66779 7.73161 7.22760 6 C(13) -0.00877 -9.85515 -3.51656 -3.28733 7 H(1) 0.00121 5.39677 1.92570 1.80017 8 H(1) 0.01990 88.96712 31.74568 29.67624 9 C(13) 0.10508 118.13305 42.15281 39.40494 10 C(13) -0.01148 -12.90381 -4.60440 -4.30425 11 H(1) 0.00317 14.16956 5.05605 4.72646 12 H(1) 0.02335 104.36302 37.23932 34.81176 13 H(1) 0.00699 31.23659 11.14599 10.41940 14 C(13) 0.00181 2.03425 0.72587 0.67855 15 H(1) 0.00003 0.12329 0.04399 0.04113 16 H(1) 0.00040 1.77888 0.63475 0.59337 17 H(1) 0.00019 0.83290 0.29720 0.27782 18 O(17) -0.00051 0.30798 0.10990 0.10273 19 O(17) 0.00372 -2.25804 -0.80573 -0.75320 20 H(1) 0.00017 0.75299 0.26868 0.25117 21 O(17) 0.01934 -11.72501 -4.18378 -3.91104 22 H(1) -0.00186 -8.33131 -2.97282 -2.77903 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.003204 -0.002142 -0.001061 2 Atom 0.003304 -0.002347 -0.000958 3 Atom 0.001827 -0.000606 -0.001221 4 Atom 0.002601 -0.001437 -0.001164 5 Atom 0.027575 -0.017163 -0.010412 6 Atom 0.022833 -0.016535 -0.006298 7 Atom -0.003159 0.000618 0.002541 8 Atom 0.003108 -0.006749 0.003641 9 Atom -0.504634 0.037821 0.466813 10 Atom 0.017839 -0.011772 -0.006067 11 Atom 0.002837 0.000132 -0.002969 12 Atom 0.006399 -0.006561 0.000162 13 Atom 0.018178 -0.008224 -0.009953 14 Atom 0.009636 -0.006786 -0.002851 15 Atom 0.001496 0.002241 -0.003737 16 Atom 0.004531 -0.007218 0.002687 17 Atom 0.002870 -0.002226 -0.000644 18 Atom 0.011331 -0.005671 -0.005660 19 Atom 0.002359 -0.002657 0.000298 20 Atom 0.002243 -0.000745 -0.001498 21 Atom -0.336681 0.067272 0.269410 22 Atom 0.018858 -0.002359 -0.016498 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000868 -0.001809 -0.000061 2 Atom -0.000931 -0.001916 -0.000578 3 Atom -0.002242 -0.001394 0.000718 4 Atom -0.000720 -0.000348 -0.000081 5 Atom 0.000578 0.011432 0.001078 6 Atom -0.005672 -0.021899 0.005242 7 Atom -0.009827 -0.009526 0.009564 8 Atom -0.000633 -0.010745 -0.001550 9 Atom -0.076282 0.101041 -0.747540 10 Atom 0.003556 0.013670 0.002708 11 Atom 0.011843 0.008344 0.006617 12 Atom -0.000068 0.009685 -0.001090 13 Atom 0.001521 -0.001452 -0.000605 14 Atom -0.005190 -0.000660 -0.001877 15 Atom -0.006079 0.001990 -0.001674 16 Atom -0.005755 0.011288 -0.004122 17 Atom -0.001808 0.002580 -0.001039 18 Atom 0.003994 0.003246 -0.001052 19 Atom 0.003356 0.001995 -0.000156 20 Atom 0.001816 -0.000341 -0.000112 21 Atom -0.028445 0.049600 -0.535565 22 Atom 0.024497 0.009930 0.001690 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0024 -1.293 -0.461 -0.431 0.2603 0.8854 0.3850 1 H(1) Bbb -0.0015 -0.825 -0.295 -0.275 0.2460 -0.4464 0.8604 Bcc 0.0040 2.119 0.756 0.707 0.9337 -0.1292 -0.3340 Baa -0.0030 -0.402 -0.143 -0.134 0.2715 0.8281 0.4905 2 C(13) Bbb -0.0011 -0.149 -0.053 -0.050 0.2316 -0.5508 0.8018 Bcc 0.0041 0.551 0.197 0.184 0.9342 -0.1041 -0.3414 Baa -0.0020 -1.053 -0.376 -0.351 0.5662 0.7568 0.3266 3 H(1) Bbb -0.0017 -0.901 -0.322 -0.301 0.0734 -0.4410 0.8945 Bcc 0.0037 1.954 0.697 0.652 0.8210 -0.4825 -0.3052 Baa -0.0016 -0.858 -0.306 -0.286 0.1853 0.9307 0.3153 4 H(1) Bbb -0.0011 -0.611 -0.218 -0.204 0.0254 -0.3253 0.9453 Bcc 0.0028 1.469 0.524 0.490 0.9824 -0.1671 -0.0839 Baa -0.0174 -2.333 -0.832 -0.778 0.0442 0.9738 -0.2229 5 C(13) Bbb -0.0134 -1.796 -0.641 -0.599 -0.2648 0.2266 0.9373 Bcc 0.0308 4.128 1.473 1.377 0.9633 0.0176 0.2679 Baa -0.0198 -2.651 -0.946 -0.884 0.2718 -0.6606 0.6998 6 C(13) Bbb -0.0159 -2.132 -0.761 -0.711 0.4112 0.7372 0.5362 Bcc 0.0356 4.783 1.707 1.595 0.8701 -0.1420 -0.4721 Baa -0.0116 -6.178 -2.204 -2.061 0.8380 0.4946 0.2304 7 H(1) Bbb -0.0079 -4.201 -1.499 -1.401 0.1731 -0.6414 0.7474 Bcc 0.0195 10.378 3.703 3.462 -0.5174 0.5864 0.6232 Baa -0.0086 -4.608 -1.644 -1.537 0.5398 0.6350 0.5526 8 H(1) Bbb -0.0055 -2.939 -1.049 -0.980 -0.4731 0.7718 -0.4248 Bcc 0.0141 7.547 2.693 2.517 -0.6963 -0.0321 0.7170 Baa -0.5254 -70.502 -25.157 -23.517 0.0119 0.7992 0.6009 9 C(13) Bbb -0.5150 -69.109 -24.660 -23.052 0.9966 0.0396 -0.0724 Bcc 1.0404 139.611 49.817 46.569 0.0817 -0.5997 0.7960 Baa -0.0133 -1.781 -0.636 -0.594 0.2157 0.7061 -0.6745 10 C(13) Bbb -0.0113 -1.516 -0.541 -0.506 -0.3722 0.6980 0.6117 Bcc 0.0246 3.297 1.176 1.100 0.9027 0.1191 0.4134 Baa -0.0106 -5.638 -2.012 -1.881 0.7173 -0.6648 -0.2087 11 H(1) Bbb -0.0081 -4.306 -1.536 -1.436 -0.1705 -0.4578 0.8726 Bcc 0.0186 9.944 3.548 3.317 0.6756 0.5903 0.4417 Baa -0.0076 -4.052 -1.446 -1.351 -0.4353 0.6398 0.6334 12 H(1) Bbb -0.0059 -3.140 -1.120 -1.047 0.3993 0.7678 -0.5011 Bcc 0.0135 7.192 2.566 2.399 0.8069 -0.0348 0.5897 Baa -0.0102 -5.430 -1.937 -1.811 0.0347 0.2710 0.9620 13 H(1) Bbb -0.0082 -4.357 -1.555 -1.453 -0.0702 0.9608 -0.2681 Bcc 0.0183 9.787 3.492 3.265 0.9969 0.0583 -0.0524 Baa -0.0089 -1.199 -0.428 -0.400 0.2661 0.9126 0.3103 14 C(13) Bbb -0.0022 -0.296 -0.105 -0.099 -0.0786 -0.3003 0.9506 Bcc 0.0111 1.495 0.533 0.499 0.9607 -0.2773 -0.0081 Baa -0.0045 -2.427 -0.866 -0.810 -0.5912 -0.3501 0.7265 15 H(1) Bbb -0.0040 -2.110 -0.753 -0.704 0.4430 0.6118 0.6553 Bcc 0.0085 4.537 1.619 1.514 -0.6739 0.7093 -0.2066 Baa -0.0096 -5.135 -1.832 -1.713 0.4572 0.8807 -0.1243 16 H(1) Bbb -0.0074 -3.923 -1.400 -1.309 -0.5320 0.3828 0.7553 Bcc 0.0170 9.058 3.232 3.022 0.7127 -0.2792 0.6435 Baa -0.0028 -1.518 -0.542 -0.506 0.2097 0.9560 0.2052 17 H(1) Bbb -0.0020 -1.069 -0.381 -0.356 -0.4893 -0.0791 0.8685 Bcc 0.0048 2.587 0.923 0.863 0.8465 -0.2825 0.4512 Baa -0.0081 0.584 0.208 0.195 -0.2559 0.7117 0.6542 18 O(17) Bbb -0.0046 0.334 0.119 0.112 0.0181 -0.6731 0.7393 Bcc 0.0127 -0.919 -0.328 -0.306 0.9665 0.2010 0.1594 Baa -0.0046 0.331 0.118 0.110 -0.4758 0.8510 0.2221 19 O(17) Bbb -0.0001 0.011 0.004 0.004 -0.2304 -0.3643 0.9023 Bcc 0.0047 -0.342 -0.122 -0.114 0.8488 0.3782 0.3694 Baa -0.0016 -0.866 -0.309 -0.289 -0.4170 0.8105 -0.4113 20 H(1) Bbb -0.0015 -0.803 -0.287 -0.268 -0.1126 0.4030 0.9082 Bcc 0.0031 1.669 0.595 0.557 0.9019 0.4251 -0.0768 Baa -0.3791 27.430 9.788 9.150 -0.2397 0.7395 0.6290 21 O(17) Bbb -0.3373 24.406 8.709 8.141 0.9694 0.2180 0.1132 Bcc 0.7164 -51.836 -18.496 -17.291 0.0534 -0.6369 0.7691 Baa -0.0223 -11.877 -4.238 -3.962 -0.4886 0.5435 0.6825 22 H(1) Bbb -0.0143 -7.629 -2.722 -2.545 0.2682 -0.6509 0.7103 Bcc 0.0366 19.506 6.960 6.507 0.8303 0.5301 0.1723 --------------------------------------------------------------------------------- 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 --- -6.7013 -1.2265 -0.0008 0.0004 0.0007 6.4754 Low frequencies --- 64.3830 91.5021 146.6685 Diagonal vibrational polarizability: 8.5678551 40.0635919 27.9411199 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 -- 64.3773 91.4981 146.6676 Red. masses -- 3.9279 3.8213 1.9329 Frc consts -- 0.0096 0.0188 0.0245 IR Inten -- 0.8768 0.3573 0.2316 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.09 0.00 -0.02 -0.13 -0.03 -0.18 0.01 -0.11 2 6 0.00 0.03 -0.04 -0.04 -0.04 0.03 -0.06 0.04 -0.08 3 1 -0.02 0.05 -0.10 -0.06 -0.06 0.14 -0.03 0.02 -0.01 4 1 -0.01 -0.02 -0.02 -0.04 0.00 0.03 -0.01 0.11 -0.18 5 6 -0.01 -0.01 -0.02 -0.03 0.07 -0.02 0.00 0.01 0.01 6 6 0.00 0.04 -0.03 -0.01 0.14 -0.07 -0.04 -0.03 0.08 7 1 -0.02 0.05 -0.04 0.04 0.20 -0.22 -0.04 -0.04 0.10 8 1 0.01 0.06 -0.01 0.01 0.27 0.04 -0.09 -0.04 0.06 9 6 0.01 0.06 -0.01 -0.03 -0.04 -0.03 -0.06 -0.03 0.06 10 6 0.00 -0.19 0.21 -0.02 -0.14 0.03 -0.01 0.00 -0.09 11 1 0.09 -0.25 0.42 0.10 -0.10 -0.12 -0.11 -0.11 0.28 12 1 -0.18 -0.40 0.13 -0.18 -0.05 0.16 0.28 -0.27 -0.39 13 1 0.08 -0.13 0.27 0.03 -0.36 0.12 -0.16 0.40 -0.31 14 6 -0.03 -0.08 -0.07 -0.13 0.10 -0.01 0.11 0.00 0.02 15 1 -0.04 -0.06 -0.13 -0.32 0.15 0.01 0.08 0.00 0.04 16 1 -0.04 -0.10 -0.06 -0.04 0.24 0.02 0.18 0.00 0.10 17 1 -0.04 -0.12 -0.06 -0.12 -0.05 -0.04 0.16 -0.01 -0.07 18 8 0.00 -0.05 0.06 0.02 0.06 -0.04 0.00 0.01 0.01 19 8 0.07 0.00 0.12 0.28 -0.01 -0.04 0.13 -0.01 0.02 20 1 0.07 -0.02 0.18 0.30 -0.17 0.05 0.14 -0.10 0.06 21 8 -0.05 0.19 -0.24 -0.09 -0.12 0.12 -0.09 0.01 -0.01 22 1 -0.06 0.22 -0.21 -0.10 -0.02 0.04 -0.09 0.03 0.00 4 5 6 A A A Frequencies -- 170.7363 183.6792 203.9258 Red. masses -- 1.8751 2.0829 1.0611 Frc consts -- 0.0322 0.0414 0.0260 IR Inten -- 3.4763 2.5196 0.2932 Atom AN X Y Z X Y Z X Y Z 1 1 0.10 -0.04 0.05 -0.09 -0.06 -0.06 0.18 0.20 0.15 2 6 -0.01 -0.09 0.01 -0.06 -0.07 -0.06 -0.01 -0.01 -0.01 3 1 -0.13 -0.05 -0.07 -0.17 -0.05 -0.08 -0.20 0.09 -0.29 4 1 -0.02 -0.24 0.05 -0.01 -0.16 -0.14 -0.05 -0.33 0.09 5 6 0.02 0.01 -0.01 0.03 0.00 0.03 0.00 0.00 0.00 6 6 0.04 0.10 -0.02 0.01 0.05 0.07 -0.01 0.00 0.01 7 1 0.03 0.15 -0.11 0.02 0.06 0.03 -0.02 0.00 0.02 8 1 0.05 0.18 0.05 0.02 0.07 0.09 -0.01 -0.01 0.00 9 6 0.03 0.03 0.01 -0.02 0.02 0.02 -0.01 0.00 0.00 10 6 0.07 -0.06 -0.02 0.02 -0.03 -0.07 -0.01 -0.01 0.00 11 1 0.03 -0.18 0.40 0.21 0.09 -0.50 0.00 -0.01 0.01 12 1 0.22 -0.40 -0.32 -0.10 0.27 0.18 -0.01 -0.02 -0.01 13 1 -0.01 0.32 -0.17 0.00 -0.48 0.00 -0.01 -0.01 -0.01 14 6 -0.08 0.01 -0.01 0.09 0.00 0.04 0.01 0.01 0.01 15 1 -0.18 0.04 -0.03 0.00 0.02 0.08 0.47 -0.11 -0.01 16 1 -0.04 0.09 -0.01 0.17 0.06 0.11 -0.30 -0.25 -0.20 17 1 -0.08 -0.10 -0.01 0.13 -0.05 -0.04 -0.10 0.40 0.23 18 8 0.10 -0.02 0.00 0.13 -0.03 0.03 0.02 0.00 -0.01 19 8 -0.12 0.03 -0.01 -0.05 0.01 0.02 0.04 0.00 -0.01 20 1 -0.11 0.05 -0.19 -0.03 -0.05 -0.20 0.03 0.02 0.03 21 8 -0.03 0.00 0.06 -0.13 0.06 -0.04 -0.02 -0.01 0.02 22 1 -0.04 0.04 0.07 -0.16 0.11 0.03 -0.03 0.00 0.01 7 8 9 A A A Frequencies -- 241.4801 254.2615 273.4278 Red. masses -- 1.1482 2.6285 1.1784 Frc consts -- 0.0394 0.1001 0.0519 IR Inten -- 13.8223 46.5625 52.0299 Atom AN X Y Z X Y Z X Y Z 1 1 -0.18 -0.24 -0.16 -0.15 -0.16 -0.13 0.21 0.26 0.18 2 6 0.03 0.01 0.02 -0.07 -0.07 -0.06 0.05 0.07 0.04 3 1 0.25 -0.11 0.35 -0.10 -0.09 0.04 -0.01 0.15 -0.22 4 1 0.06 0.39 -0.07 -0.02 -0.03 -0.14 -0.02 -0.15 0.18 5 6 0.00 0.00 0.01 -0.02 0.01 -0.03 0.00 0.00 0.01 6 6 0.01 0.05 0.00 -0.01 -0.07 -0.05 0.00 -0.01 0.02 7 1 0.00 0.07 -0.05 0.03 -0.10 0.00 -0.01 -0.03 0.04 8 1 0.03 0.08 0.04 -0.02 -0.10 -0.08 -0.02 -0.03 0.00 9 6 0.00 0.03 0.00 0.00 -0.05 -0.06 -0.01 0.00 0.02 10 6 0.01 0.00 0.00 -0.05 0.00 0.02 0.00 0.01 0.00 11 1 0.04 -0.01 0.01 -0.13 -0.01 0.08 -0.01 0.02 -0.02 12 1 0.00 -0.02 -0.01 -0.07 -0.03 0.01 0.01 0.03 0.01 13 1 0.00 -0.01 -0.01 0.01 0.09 0.06 -0.01 0.00 0.00 14 6 0.00 -0.04 -0.03 -0.01 0.11 0.05 -0.01 -0.04 -0.02 15 1 0.30 -0.11 -0.09 0.06 0.06 0.16 -0.16 0.01 -0.07 16 1 -0.21 -0.25 -0.15 -0.05 0.15 -0.02 0.09 0.01 0.06 17 1 -0.08 0.18 0.13 -0.02 0.24 0.08 0.03 -0.20 -0.09 18 8 0.01 -0.01 0.01 0.04 -0.01 0.01 -0.01 0.02 -0.01 19 8 -0.02 -0.03 -0.02 -0.01 0.16 0.17 0.00 -0.02 -0.02 20 1 0.04 -0.31 -0.31 0.15 -0.54 -0.49 0.12 -0.57 -0.53 21 8 -0.03 0.02 0.02 0.10 -0.07 -0.05 -0.02 0.01 0.00 22 1 -0.04 0.04 0.04 0.11 -0.13 -0.05 -0.03 0.02 0.01 10 11 12 A A A Frequencies -- 318.6620 344.0412 352.7240 Red. masses -- 2.9843 3.1596 3.5706 Frc consts -- 0.1785 0.2203 0.2617 IR Inten -- 2.6580 7.2037 3.6363 Atom AN X Y Z X Y Z X Y Z 1 1 0.28 -0.10 0.07 -0.01 0.04 -0.03 -0.32 0.38 0.01 2 6 0.14 -0.06 0.09 0.05 0.06 -0.01 -0.07 0.21 -0.09 3 1 0.19 -0.08 0.13 0.17 0.03 0.03 0.02 0.24 -0.25 4 1 0.06 -0.02 0.23 0.05 0.19 -0.01 0.02 0.25 -0.25 5 6 0.05 -0.01 -0.03 0.04 0.04 -0.01 0.00 0.01 0.11 6 6 0.00 0.02 -0.05 -0.03 -0.09 0.09 0.04 0.04 -0.01 7 1 0.03 0.04 -0.11 0.05 -0.15 0.20 0.13 0.04 -0.06 8 1 0.04 0.05 -0.02 -0.24 -0.14 0.01 0.17 0.05 0.02 9 6 -0.09 -0.01 -0.11 -0.03 -0.15 0.17 -0.03 0.02 -0.17 10 6 -0.20 0.09 0.07 -0.03 0.03 0.01 -0.09 0.00 0.01 11 1 -0.44 0.06 0.20 -0.14 0.07 -0.13 -0.15 -0.04 0.13 12 1 -0.26 0.05 0.07 0.18 0.19 0.05 -0.23 -0.10 0.00 13 1 -0.03 0.32 0.19 -0.10 0.05 -0.07 0.04 0.08 0.12 14 6 0.12 -0.01 -0.02 -0.20 -0.01 -0.07 -0.05 0.03 0.12 15 1 0.09 0.00 0.00 -0.20 0.03 -0.21 -0.08 0.03 0.17 16 1 0.19 0.00 0.06 -0.34 -0.01 -0.24 -0.07 0.10 0.06 17 1 0.17 -0.02 -0.11 -0.33 -0.11 0.15 -0.08 0.04 0.17 18 8 0.11 -0.03 -0.01 0.20 0.00 -0.01 0.15 -0.04 0.10 19 8 0.00 0.03 0.01 0.02 0.07 -0.02 -0.03 -0.18 -0.06 20 1 -0.02 0.17 0.04 -0.01 0.27 0.01 -0.06 0.03 -0.08 21 8 -0.14 -0.05 -0.02 -0.02 -0.01 -0.08 0.06 -0.07 -0.02 22 1 -0.16 0.00 0.00 -0.03 0.02 -0.06 0.07 -0.11 -0.04 13 14 15 A A A Frequencies -- 385.7173 399.3695 459.2322 Red. masses -- 2.2119 2.6240 2.7683 Frc consts -- 0.1939 0.2466 0.3440 IR Inten -- 1.0740 1.7105 3.5565 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 -0.04 0.03 0.11 0.14 -0.01 -0.17 -0.06 -0.12 2 6 -0.07 -0.02 0.04 0.12 0.04 -0.07 -0.02 -0.04 -0.10 3 1 -0.17 -0.01 0.05 0.27 0.05 -0.18 -0.21 -0.02 -0.07 4 1 -0.05 -0.11 0.02 0.07 0.11 0.01 0.12 -0.16 -0.32 5 6 -0.02 0.03 0.05 0.01 -0.09 -0.10 0.09 0.01 0.05 6 6 0.02 0.12 -0.01 -0.01 0.04 -0.05 0.16 -0.05 0.00 7 1 0.14 0.29 -0.43 -0.07 0.15 -0.27 0.15 -0.08 0.08 8 1 -0.02 0.51 0.31 -0.05 0.24 0.11 0.20 -0.12 -0.05 9 6 0.01 -0.16 0.10 0.03 -0.06 0.11 0.13 -0.04 -0.05 10 6 -0.02 0.03 0.02 0.04 0.04 0.02 0.08 0.10 0.08 11 1 -0.19 0.06 -0.05 -0.03 0.06 -0.05 -0.22 0.11 0.10 12 1 0.15 0.16 0.05 0.19 0.14 0.04 0.07 0.19 0.14 13 1 -0.03 0.12 -0.01 0.00 0.07 -0.02 0.25 0.31 0.21 14 6 0.05 -0.04 0.01 -0.02 0.15 0.06 -0.05 -0.03 0.02 15 1 0.12 -0.04 -0.06 -0.05 0.07 0.38 -0.10 0.01 -0.08 16 1 0.04 -0.16 0.07 -0.01 0.40 -0.08 -0.12 -0.02 -0.07 17 1 0.08 -0.02 -0.04 -0.04 0.32 0.09 -0.13 -0.13 0.15 18 8 -0.03 0.05 0.03 -0.06 -0.14 -0.03 -0.10 0.07 0.02 19 8 -0.01 -0.01 -0.03 -0.02 -0.08 0.06 0.00 0.01 -0.01 20 1 -0.01 -0.02 -0.03 -0.02 -0.14 0.05 0.01 -0.08 -0.01 21 8 0.07 -0.05 -0.13 -0.07 0.03 -0.02 -0.16 -0.06 -0.02 22 1 0.08 -0.07 -0.14 -0.09 0.09 0.02 -0.24 0.18 0.04 16 17 18 A A A Frequencies -- 533.2950 576.3613 599.0581 Red. masses -- 3.2802 3.0591 1.0863 Frc consts -- 0.5496 0.5987 0.2297 IR Inten -- 4.3091 9.8690 66.3540 Atom AN X Y Z X Y Z X Y Z 1 1 0.17 -0.21 -0.07 0.14 -0.17 -0.19 0.03 -0.03 -0.02 2 6 -0.04 -0.01 0.04 0.17 -0.09 -0.13 0.02 -0.01 -0.01 3 1 -0.27 -0.03 0.23 -0.05 -0.07 -0.06 -0.01 -0.01 0.01 4 1 -0.07 -0.16 0.11 0.26 -0.24 -0.27 0.02 -0.03 -0.02 5 6 -0.01 0.20 -0.05 0.17 0.03 0.02 0.02 0.01 0.00 6 6 -0.02 0.00 -0.05 0.04 0.03 0.12 0.00 0.01 0.01 7 1 0.08 -0.17 0.29 0.08 0.07 0.01 -0.01 0.00 0.03 8 1 -0.21 -0.25 -0.29 0.01 0.12 0.19 0.00 -0.02 -0.01 9 6 0.03 -0.04 0.02 -0.11 0.03 0.02 -0.01 0.00 0.00 10 6 0.04 0.01 0.02 -0.16 -0.05 -0.05 -0.02 0.00 -0.01 11 1 -0.02 0.02 -0.01 -0.03 -0.07 -0.01 -0.01 0.00 -0.03 12 1 0.09 0.05 0.03 -0.22 -0.13 -0.08 0.00 0.01 -0.01 13 1 0.04 0.05 0.01 -0.21 -0.14 -0.07 -0.04 -0.02 -0.03 14 6 0.04 0.16 -0.18 -0.02 0.04 -0.03 0.00 0.01 -0.01 15 1 0.08 0.16 -0.19 -0.13 0.08 -0.08 0.00 0.01 -0.01 16 1 0.08 0.10 -0.11 -0.12 0.14 -0.21 -0.01 0.03 -0.04 17 1 0.08 0.20 -0.26 -0.15 -0.10 0.20 -0.01 0.00 0.01 18 8 0.02 0.00 0.15 -0.10 0.07 0.06 -0.01 0.00 0.02 19 8 -0.04 -0.20 0.04 -0.02 -0.05 0.00 -0.01 -0.01 0.01 20 1 -0.06 -0.09 0.00 -0.01 -0.12 0.00 -0.01 -0.01 -0.02 21 8 -0.01 -0.02 -0.02 0.08 0.05 0.01 0.01 -0.02 0.05 22 1 -0.04 -0.05 0.14 0.13 -0.29 0.19 0.06 0.49 -0.86 19 20 21 A A A Frequencies -- 774.0821 844.1535 872.8534 Red. masses -- 3.7512 3.5092 3.0484 Frc consts -- 1.3243 1.4734 1.3684 IR Inten -- 3.5875 2.6676 15.0859 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 0.10 0.13 0.28 -0.04 -0.06 0.18 -0.12 -0.13 2 6 -0.12 0.04 0.09 0.07 -0.06 -0.09 0.07 0.03 -0.05 3 1 -0.05 0.05 0.07 0.30 -0.09 -0.10 -0.11 0.02 0.08 4 1 -0.17 0.11 0.17 -0.09 0.07 0.17 0.09 -0.09 -0.06 5 6 0.03 0.01 0.02 -0.08 -0.06 -0.03 0.02 0.19 0.01 6 6 0.14 -0.01 0.28 -0.18 0.06 0.22 -0.05 0.19 0.03 7 1 0.20 0.10 0.03 -0.28 0.12 0.14 0.00 -0.02 0.48 8 1 0.27 0.15 0.43 -0.18 0.10 0.24 -0.25 -0.15 -0.29 9 6 0.00 0.02 -0.06 -0.03 0.06 -0.11 -0.01 0.00 -0.01 10 6 -0.01 0.01 -0.03 0.18 0.06 0.02 0.03 0.00 0.01 11 1 -0.07 -0.02 0.07 0.18 0.03 0.15 -0.02 0.01 0.00 12 1 -0.21 -0.04 0.01 -0.09 -0.01 0.05 0.04 0.04 0.02 13 1 0.14 0.03 0.11 0.38 0.09 0.20 0.06 0.04 0.03 14 6 0.03 0.12 -0.16 -0.01 -0.01 -0.03 -0.02 -0.04 0.17 15 1 -0.03 0.18 -0.32 -0.02 -0.06 0.15 0.05 0.03 -0.17 16 1 -0.04 0.11 -0.25 0.02 0.09 -0.04 -0.04 -0.32 0.32 17 1 -0.04 0.01 -0.07 0.01 0.11 -0.06 0.00 -0.22 0.13 18 8 -0.04 -0.15 -0.17 0.01 0.08 0.09 -0.04 -0.14 -0.15 19 8 -0.01 0.00 0.04 0.00 0.00 -0.02 -0.01 -0.01 0.04 20 1 0.00 -0.07 0.08 0.00 0.03 -0.03 0.00 -0.08 0.09 21 8 0.01 -0.03 -0.01 0.00 -0.15 -0.09 0.02 -0.06 -0.05 22 1 0.01 -0.01 -0.05 -0.01 -0.15 -0.08 0.02 -0.08 -0.05 22 23 24 A A A Frequencies -- 905.8177 950.3091 982.0162 Red. masses -- 1.8895 1.4037 1.8332 Frc consts -- 0.9134 0.7469 1.0416 IR Inten -- 4.5876 0.6325 1.8009 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 0.06 0.03 0.30 -0.23 -0.18 -0.44 0.16 0.19 2 6 -0.02 -0.04 -0.04 -0.06 0.11 -0.01 -0.02 -0.01 0.12 3 1 0.26 -0.06 -0.12 -0.31 0.04 0.35 -0.10 0.05 -0.08 4 1 -0.15 0.14 0.16 -0.18 -0.11 0.22 0.18 0.00 -0.23 5 6 -0.08 -0.05 -0.05 0.05 0.00 -0.07 0.10 -0.09 0.03 6 6 0.15 0.14 0.05 0.01 0.00 0.01 -0.04 0.13 -0.02 7 1 0.21 -0.06 0.47 -0.01 0.01 0.01 -0.29 0.02 0.31 8 1 0.12 -0.22 -0.23 -0.03 0.01 0.00 -0.03 -0.16 -0.25 9 6 0.04 -0.03 0.04 0.01 0.00 0.00 -0.02 0.03 0.01 10 6 -0.08 -0.05 -0.03 0.00 0.00 -0.01 0.00 0.00 0.05 11 1 -0.27 -0.03 -0.08 -0.03 -0.01 0.01 0.04 0.03 -0.07 12 1 -0.01 0.05 0.03 -0.04 0.00 0.00 0.21 0.05 0.00 13 1 -0.04 0.05 -0.01 0.03 0.01 0.02 -0.15 0.00 -0.10 14 6 -0.05 -0.04 -0.02 0.04 -0.10 0.02 0.06 0.00 -0.07 15 1 0.06 -0.16 0.31 -0.15 -0.15 0.38 -0.09 0.00 0.08 16 1 0.10 0.05 0.10 -0.02 0.30 -0.29 -0.02 0.25 -0.31 17 1 0.08 0.26 -0.24 -0.11 0.01 0.30 -0.06 0.00 0.14 18 8 -0.02 0.02 0.03 0.00 -0.01 0.01 -0.02 -0.02 0.01 19 8 0.01 0.02 -0.02 0.00 0.01 -0.02 0.01 0.03 -0.02 20 1 0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.02 0.00 21 8 0.02 0.02 0.00 0.00 0.00 0.00 0.00 -0.06 -0.04 22 1 0.03 -0.02 0.02 0.00 -0.01 0.01 0.02 -0.14 -0.04 25 26 27 A A A Frequencies -- 1006.2298 1007.6355 1022.0463 Red. masses -- 3.0871 1.7429 1.5819 Frc consts -- 1.8416 1.0426 0.9736 IR Inten -- 2.6184 8.0049 3.9765 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.08 0.07 0.13 0.00 -0.01 -0.24 0.00 0.03 2 6 -0.05 -0.03 -0.01 -0.04 -0.01 -0.03 0.04 0.02 0.07 3 1 0.20 -0.05 -0.08 0.13 -0.04 -0.01 -0.22 0.07 0.03 4 1 -0.16 0.14 0.16 -0.15 0.08 0.16 0.22 -0.11 -0.24 5 6 0.02 -0.05 -0.01 -0.01 0.00 -0.01 0.02 -0.01 -0.02 6 6 -0.05 0.03 -0.01 0.07 0.00 -0.01 0.01 0.01 0.00 7 1 -0.22 0.03 0.04 0.21 -0.04 0.02 0.00 -0.01 0.04 8 1 0.00 -0.04 -0.06 0.18 -0.05 -0.03 -0.22 0.03 -0.02 9 6 0.03 0.00 -0.03 -0.04 0.03 0.02 0.00 -0.03 0.06 10 6 0.01 -0.11 -0.03 -0.03 0.11 0.10 0.00 0.06 -0.08 11 1 -0.51 -0.04 -0.17 0.60 0.09 0.06 0.15 -0.03 0.23 12 1 0.16 0.21 0.14 0.15 -0.16 -0.16 -0.46 -0.17 -0.06 13 1 0.16 0.22 0.04 -0.44 -0.26 -0.23 0.24 -0.09 0.19 14 6 0.06 -0.01 0.02 0.01 -0.02 0.01 -0.06 -0.05 -0.03 15 1 -0.09 0.06 -0.10 -0.02 -0.02 0.03 0.06 -0.17 0.29 16 1 -0.09 0.03 -0.18 -0.01 0.01 -0.03 0.11 0.05 0.10 17 1 -0.09 -0.21 0.27 -0.02 -0.03 0.05 0.07 0.23 -0.22 18 8 0.04 0.20 -0.15 0.01 0.07 -0.06 0.02 0.06 -0.08 19 8 -0.03 -0.14 0.17 -0.01 -0.05 0.06 -0.01 -0.05 0.06 20 1 -0.05 0.09 -0.03 -0.02 0.03 0.00 -0.02 0.05 -0.01 21 8 0.01 0.05 0.03 -0.02 -0.07 -0.04 0.00 -0.01 -0.01 22 1 0.04 -0.03 0.00 -0.04 -0.02 -0.03 -0.01 0.04 -0.02 28 29 30 A A A Frequencies -- 1045.1244 1135.3848 1174.6635 Red. masses -- 1.4942 1.6253 1.7883 Frc consts -- 0.9616 1.2344 1.4538 IR Inten -- 0.4026 9.9643 52.7397 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.12 -0.11 -0.14 0.16 0.16 -0.08 0.12 0.11 2 6 0.06 0.05 0.02 -0.02 -0.07 0.02 -0.01 -0.05 0.01 3 1 -0.27 0.07 0.13 0.20 -0.04 -0.19 0.14 -0.03 -0.13 4 1 0.19 -0.18 -0.18 0.00 0.13 -0.03 -0.01 0.11 -0.01 5 6 -0.03 0.00 0.01 0.03 0.11 0.00 0.03 0.10 0.00 6 6 -0.01 -0.03 0.06 -0.01 -0.02 -0.01 -0.05 -0.03 0.05 7 1 -0.01 0.03 -0.07 0.62 -0.10 -0.07 -0.12 0.04 -0.06 8 1 0.14 0.04 0.13 -0.36 0.09 0.01 -0.41 0.15 0.11 9 6 -0.02 0.05 -0.08 -0.12 -0.03 -0.06 0.18 0.02 -0.06 10 6 0.01 -0.06 0.08 0.07 0.00 0.03 -0.09 -0.01 0.01 11 1 -0.14 0.04 -0.23 0.05 0.02 -0.02 -0.05 0.01 -0.10 12 1 0.46 0.18 0.07 0.14 0.08 0.05 -0.01 -0.08 -0.07 13 1 -0.23 0.11 -0.18 0.10 0.10 0.04 -0.26 -0.09 -0.14 14 6 -0.07 -0.03 -0.04 0.01 -0.07 -0.02 0.00 -0.05 -0.01 15 1 0.09 -0.14 0.21 -0.06 -0.12 0.25 -0.03 -0.09 0.17 16 1 0.11 0.00 0.16 0.05 0.17 -0.11 0.05 0.09 -0.03 17 1 0.09 0.25 -0.29 -0.04 0.09 0.09 -0.02 0.07 0.04 18 8 0.02 0.01 -0.04 -0.01 -0.02 -0.01 -0.01 -0.01 0.00 19 8 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.03 0.00 0.00 -0.04 0.03 0.00 -0.02 0.02 21 8 0.00 0.00 0.00 -0.01 0.05 0.04 0.03 -0.03 -0.01 22 1 0.02 -0.06 -0.01 0.08 -0.17 -0.12 -0.21 0.55 0.33 31 32 33 A A A Frequencies -- 1219.0005 1264.4796 1299.6311 Red. masses -- 2.2233 2.0590 2.3582 Frc consts -- 1.9465 1.9396 2.3467 IR Inten -- 32.4362 20.9495 26.6438 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 0.10 0.08 0.23 0.09 0.04 0.20 -0.10 -0.13 2 6 -0.08 0.01 0.02 -0.06 -0.03 -0.06 -0.01 0.06 -0.06 3 1 -0.07 0.00 0.10 0.22 -0.09 0.03 0.03 -0.03 0.23 4 1 -0.22 0.12 0.23 -0.19 0.13 0.17 -0.10 -0.19 0.14 5 6 0.22 -0.06 -0.16 0.16 0.10 0.18 0.05 -0.18 0.20 6 6 0.07 -0.02 0.03 -0.04 -0.02 -0.06 -0.06 0.07 -0.02 7 1 -0.18 0.06 -0.07 -0.51 0.06 -0.08 0.35 -0.09 0.16 8 1 -0.53 0.08 -0.01 0.39 -0.06 -0.01 -0.55 0.06 -0.10 9 6 -0.02 0.04 -0.03 -0.02 -0.01 0.04 0.03 -0.10 -0.10 10 6 0.01 -0.01 0.02 0.01 0.00 -0.02 -0.01 0.02 0.02 11 1 -0.01 0.02 -0.05 -0.01 -0.02 0.05 0.14 0.03 -0.03 12 1 0.05 0.02 0.01 -0.03 0.01 0.01 0.07 -0.06 -0.07 13 1 -0.06 0.03 -0.05 0.07 -0.01 0.04 -0.02 -0.04 0.02 14 6 -0.09 0.04 0.07 -0.07 -0.04 -0.06 -0.02 0.04 -0.03 15 1 0.23 -0.01 -0.11 0.10 -0.13 0.15 0.09 0.06 -0.20 16 1 0.02 -0.25 0.36 0.18 0.15 0.11 -0.01 0.09 -0.07 17 1 0.09 -0.08 -0.23 0.03 0.28 -0.18 0.09 0.07 -0.22 18 8 -0.02 0.02 0.04 -0.01 -0.02 -0.03 0.00 0.01 -0.03 19 8 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 0.02 0.00 20 1 0.00 0.03 -0.08 0.00 -0.09 0.08 0.00 -0.06 0.08 21 8 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.01 0.05 0.03 22 1 0.07 -0.20 -0.13 0.04 -0.14 -0.07 -0.05 0.19 0.12 34 35 36 A A A Frequencies -- 1356.8888 1362.2613 1399.3689 Red. masses -- 2.0022 1.8692 1.1269 Frc consts -- 2.1720 2.0438 1.3002 IR Inten -- 88.4276 8.1071 62.6849 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.03 0.01 -0.13 0.08 0.07 0.06 -0.01 0.00 2 6 -0.02 0.01 -0.01 0.01 -0.01 0.02 -0.01 0.00 0.00 3 1 0.01 -0.02 0.08 -0.14 0.02 0.02 0.03 -0.01 -0.01 4 1 -0.05 -0.04 0.05 -0.03 0.10 0.05 0.01 0.01 -0.02 5 6 0.08 -0.05 0.01 0.08 0.00 -0.10 0.00 0.01 0.03 6 6 -0.10 0.00 -0.04 -0.14 0.05 0.04 0.00 0.00 -0.01 7 1 0.68 -0.14 -0.03 0.17 -0.02 0.06 0.01 -0.02 0.04 8 1 0.21 -0.01 0.01 0.61 -0.14 0.02 -0.01 0.03 0.02 9 6 -0.04 0.17 0.12 0.00 -0.15 -0.07 0.00 0.00 0.00 10 6 0.03 -0.06 -0.04 -0.05 0.02 0.00 0.01 0.00 0.00 11 1 -0.18 -0.06 0.03 0.28 -0.01 0.05 -0.04 0.01 -0.01 12 1 -0.14 0.15 0.16 0.25 0.01 -0.09 -0.04 -0.02 0.00 13 1 0.05 0.17 -0.05 0.17 -0.04 0.20 -0.03 -0.01 -0.03 14 6 -0.03 0.02 -0.01 -0.03 0.02 0.00 0.00 -0.02 0.02 15 1 0.10 -0.03 0.02 0.13 -0.06 0.10 -0.04 0.03 -0.12 16 1 0.02 -0.03 0.07 0.05 -0.10 0.16 -0.01 0.09 -0.06 17 1 0.01 -0.04 -0.06 -0.04 -0.14 0.03 0.05 0.13 -0.06 18 8 -0.01 0.00 0.00 -0.02 0.00 0.02 -0.05 -0.03 0.01 19 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.05 -0.01 0.03 20 1 0.00 -0.01 0.01 0.00 0.09 -0.12 0.02 0.65 -0.71 21 8 0.03 -0.10 -0.05 0.02 0.06 0.03 0.00 0.00 0.00 22 1 -0.16 0.37 0.21 -0.07 0.27 0.16 0.00 -0.03 0.00 37 38 39 A A A Frequencies -- 1406.4299 1411.1663 1426.9128 Red. masses -- 1.2849 1.3846 1.2706 Frc consts -- 1.4975 1.6245 1.5242 IR Inten -- 4.5639 49.1996 9.8605 Atom AN X Y Z X Y Z X Y Z 1 1 0.25 -0.22 -0.09 0.25 -0.24 -0.09 0.16 -0.14 -0.07 2 6 -0.07 0.03 0.06 -0.08 0.03 0.07 -0.05 0.03 0.02 3 1 0.31 0.03 -0.21 0.34 0.04 -0.22 0.26 0.00 -0.08 4 1 0.14 -0.12 -0.27 0.15 -0.14 -0.30 0.08 -0.16 -0.15 5 6 0.01 0.01 -0.03 0.04 -0.01 -0.05 0.00 -0.01 0.04 6 6 0.03 -0.01 0.01 -0.07 0.01 0.01 0.03 -0.01 -0.02 7 1 -0.09 0.06 -0.09 0.16 -0.05 0.08 -0.07 -0.04 0.09 8 1 -0.05 -0.06 -0.06 0.20 0.02 0.07 -0.13 0.11 0.05 9 6 -0.04 0.01 0.00 0.05 -0.03 -0.02 0.01 0.02 0.00 10 6 -0.06 -0.03 -0.03 0.06 0.04 0.03 -0.04 -0.01 -0.01 11 1 0.31 -0.07 0.11 -0.33 0.08 -0.12 0.14 -0.03 0.03 12 1 0.28 0.22 0.04 -0.28 -0.26 -0.07 0.12 0.09 0.01 13 1 0.22 0.12 0.21 -0.23 -0.16 -0.20 0.09 0.06 0.09 14 6 -0.01 -0.04 0.06 -0.02 0.00 0.02 0.01 0.08 -0.10 15 1 0.02 0.05 -0.26 0.09 -0.02 -0.04 0.03 -0.10 0.48 16 1 -0.05 0.20 -0.14 0.01 0.05 0.01 0.07 -0.36 0.24 17 1 0.12 0.13 -0.17 0.02 -0.04 -0.04 -0.20 -0.32 0.26 18 8 0.00 0.01 0.00 0.00 0.01 0.01 -0.01 -0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 20 1 0.00 -0.04 0.05 0.00 -0.06 0.07 0.00 0.13 -0.13 21 8 0.02 -0.01 -0.01 -0.02 0.02 0.01 0.00 -0.01 0.00 22 1 -0.06 0.16 0.10 0.06 -0.17 -0.10 0.01 -0.03 -0.03 40 41 42 A A A Frequencies -- 1455.5431 1466.1576 1474.3849 Red. masses -- 1.4771 1.2148 1.0829 Frc consts -- 1.8438 1.5385 1.3869 IR Inten -- 28.7595 14.1211 10.1262 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 0.02 0.01 0.00 -0.09 -0.05 0.00 -0.07 -0.04 2 6 0.01 -0.01 -0.01 0.01 -0.01 0.01 0.01 0.00 0.01 3 1 -0.05 0.00 0.01 -0.10 0.05 -0.14 -0.06 0.03 -0.10 4 1 -0.03 0.03 0.06 -0.02 0.14 0.04 -0.01 0.08 0.03 5 6 0.00 0.01 -0.01 0.00 0.01 -0.01 -0.01 0.00 0.00 6 6 -0.06 -0.02 -0.05 0.05 -0.01 -0.07 0.02 0.00 -0.01 7 1 0.17 -0.23 0.38 -0.22 -0.20 0.48 -0.07 -0.05 0.13 8 1 0.06 0.38 0.32 0.06 0.40 0.30 -0.02 0.10 0.07 9 6 0.13 0.07 0.02 -0.09 -0.03 -0.01 -0.04 -0.02 -0.03 10 6 -0.09 0.00 -0.03 0.04 -0.01 0.03 0.04 0.02 -0.04 11 1 0.09 -0.04 0.08 0.09 0.07 -0.25 -0.24 -0.16 0.61 12 1 0.27 0.05 -0.09 -0.15 -0.11 0.00 0.13 0.33 0.18 13 1 0.14 -0.12 0.20 0.02 0.26 -0.04 -0.18 -0.46 -0.13 14 6 0.00 -0.02 0.02 -0.01 0.00 0.01 -0.01 0.01 0.00 15 1 0.00 0.02 -0.09 0.17 -0.05 0.00 0.14 -0.04 0.01 16 1 -0.03 0.08 -0.07 -0.02 0.12 -0.08 0.01 0.08 -0.03 17 1 0.05 0.05 -0.08 0.03 -0.14 -0.07 0.00 -0.12 -0.02 18 8 0.01 0.00 0.00 0.00 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 1 0.00 -0.04 0.04 0.00 -0.02 0.03 0.00 0.01 0.00 21 8 -0.04 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 22 1 0.14 -0.43 -0.25 -0.08 0.25 0.13 -0.03 0.10 0.07 43 44 45 A A A Frequencies -- 1488.1241 1490.1587 1498.0246 Red. masses -- 1.0808 1.0620 1.1085 Frc consts -- 1.4102 1.3894 1.4656 IR Inten -- 7.8185 5.5224 2.5044 Atom AN X Y Z X Y Z X Y Z 1 1 -0.09 -0.28 -0.18 0.32 0.05 0.08 0.02 -0.01 0.00 2 6 0.03 0.00 0.02 -0.01 -0.03 0.00 0.00 0.00 0.00 3 1 -0.16 0.12 -0.34 -0.26 0.03 -0.03 -0.03 0.01 -0.02 4 1 -0.08 0.17 0.16 0.07 0.38 -0.17 0.01 0.04 -0.01 5 6 -0.02 -0.01 0.03 -0.01 0.00 0.03 0.01 0.00 -0.01 6 6 -0.01 0.00 0.02 -0.01 0.00 0.01 -0.03 0.01 0.01 7 1 0.07 0.07 -0.17 0.05 0.05 -0.13 0.02 -0.01 0.04 8 1 -0.07 -0.13 -0.11 -0.03 -0.10 -0.08 0.04 0.01 0.02 9 6 0.04 0.02 0.01 0.02 0.01 0.01 0.06 -0.04 -0.02 10 6 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.04 -0.02 11 1 0.07 0.01 -0.06 0.02 0.01 -0.04 0.39 -0.09 0.19 12 1 -0.02 -0.01 -0.01 0.00 -0.02 -0.02 -0.36 0.34 0.37 13 1 0.02 0.08 0.01 0.01 0.03 0.02 -0.26 0.42 -0.33 14 6 -0.03 0.00 -0.02 0.00 0.03 0.02 0.01 0.00 0.00 15 1 0.44 -0.09 -0.14 0.14 -0.09 0.28 -0.09 0.03 -0.01 16 1 0.28 0.37 0.12 -0.31 -0.04 -0.31 -0.01 -0.06 0.02 17 1 -0.15 -0.19 0.20 0.18 -0.37 -0.34 0.01 0.08 0.00 18 8 0.00 0.00 0.00 0.00 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 1 0.00 0.03 -0.02 0.00 0.01 -0.02 0.00 -0.01 0.01 21 8 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.02 0.01 22 1 0.03 -0.11 -0.05 0.02 -0.08 -0.04 0.05 -0.13 -0.07 46 47 48 A A A Frequencies -- 1501.1547 1517.1271 2965.2505 Red. masses -- 1.0618 1.0552 1.0602 Frc consts -- 1.4098 1.4310 5.4926 IR Inten -- 3.4868 8.3323 46.0328 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 0.28 0.14 0.44 0.28 0.24 0.00 0.00 0.00 2 6 0.00 0.01 -0.03 -0.03 -0.03 -0.01 0.00 0.00 0.00 3 1 0.28 -0.15 0.39 -0.18 -0.07 0.26 0.00 0.00 0.00 4 1 0.04 -0.41 -0.04 0.17 0.27 -0.36 0.00 0.00 0.00 5 6 -0.04 0.03 -0.02 -0.02 -0.03 -0.02 0.00 0.00 0.00 6 6 0.01 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 0.03 7 1 -0.05 0.01 -0.01 0.02 -0.03 0.06 -0.01 -0.07 -0.02 8 1 0.03 0.00 0.01 -0.04 0.05 0.03 0.05 0.25 -0.29 9 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 0.03 -0.05 11 1 0.06 -0.01 0.01 0.00 0.00 0.01 0.00 0.17 0.03 12 1 -0.05 0.04 0.04 0.01 0.01 0.00 0.23 -0.50 0.69 13 1 -0.03 0.07 -0.04 0.00 -0.01 0.00 0.11 -0.01 -0.14 14 6 -0.02 0.00 0.02 -0.01 -0.01 -0.02 0.00 0.00 0.00 15 1 0.42 -0.12 0.01 0.09 0.02 -0.21 0.00 0.00 0.00 16 1 0.01 0.30 -0.14 0.27 0.14 0.22 0.00 0.00 0.00 17 1 0.02 -0.36 -0.07 -0.17 0.10 0.27 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 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 1 0.00 0.02 -0.03 0.00 -0.02 0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 -0.04 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2972.1657 3054.0541 3061.6576 Red. masses -- 1.0685 1.0361 1.0355 Frc consts -- 5.5612 5.6941 5.7189 IR Inten -- 53.7186 15.4345 13.9026 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.01 -0.01 0.03 0.27 -0.41 -0.01 -0.06 0.09 2 6 0.00 0.00 0.00 -0.04 0.02 0.02 0.01 0.00 0.00 3 1 0.00 0.00 0.00 -0.09 -0.50 -0.13 0.02 0.10 0.03 4 1 0.00 0.00 0.00 0.56 0.04 0.34 -0.12 -0.01 -0.07 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.03 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 0.15 0.05 0.00 0.02 0.01 -0.01 -0.04 -0.02 8 1 -0.13 -0.57 0.68 0.00 0.01 -0.01 0.00 -0.01 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.07 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.11 -0.21 0.30 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.04 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.03 0.04 15 1 0.00 -0.01 0.00 0.03 0.11 0.03 0.15 0.53 0.16 16 1 0.00 0.00 0.00 0.07 -0.04 -0.06 0.36 -0.19 -0.30 17 1 0.01 0.00 0.00 -0.11 0.00 -0.06 -0.53 0.02 -0.30 18 8 0.00 0.00 0.00 0.00 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3080.4338 3091.9753 3129.8189 Red. masses -- 1.0730 1.0881 1.1021 Frc consts -- 5.9991 6.1290 6.3605 IR Inten -- 16.1350 12.6130 9.5136 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 -0.02 0.03 0.02 0.10 -0.13 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.03 0.04 3 1 0.00 0.00 0.00 -0.01 -0.03 -0.01 -0.07 -0.46 -0.12 4 1 0.00 0.00 0.00 -0.05 0.00 -0.03 -0.42 -0.02 -0.25 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.00 -0.01 -0.08 -0.02 0.00 0.00 0.00 7 1 -0.01 -0.09 -0.04 0.15 0.88 0.39 0.00 0.00 0.00 8 1 0.00 -0.01 0.02 0.02 0.08 -0.12 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.04 -0.05 0.04 -0.01 0.00 0.01 0.02 -0.05 -0.04 11 1 0.01 0.60 0.19 0.00 0.02 0.01 0.01 0.50 0.14 12 1 -0.07 0.12 -0.18 -0.01 0.01 -0.01 0.00 0.00 -0.02 13 1 0.50 -0.12 -0.53 0.08 -0.01 -0.08 -0.30 0.06 0.32 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.12 0.03 16 1 0.00 0.00 0.00 0.03 -0.01 -0.02 -0.01 0.00 0.00 17 1 0.00 0.00 0.00 -0.03 0.00 -0.01 0.10 0.00 0.05 18 8 0.00 0.00 0.00 0.00 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 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 -- 3130.2121 3140.3713 3142.1754 Red. masses -- 1.1019 1.1024 1.1022 Frc consts -- 6.3612 6.4053 6.4115 IR Inten -- 19.7363 26.0352 14.6123 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.09 0.12 -0.02 -0.16 0.24 -0.06 -0.42 0.65 2 6 -0.04 -0.03 -0.04 -0.01 0.01 -0.03 0.00 0.07 -0.05 3 1 0.06 0.42 0.11 0.00 0.02 0.00 -0.08 -0.50 -0.15 4 1 0.39 0.02 0.23 0.20 0.02 0.12 0.14 0.02 0.07 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.06 0.03 0.00 0.02 0.01 -0.01 -0.04 -0.02 8 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.02 -0.05 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.02 0.53 0.15 0.00 0.02 0.01 0.00 -0.01 0.00 12 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.32 0.06 0.34 -0.01 0.00 0.01 0.00 0.00 -0.01 14 6 0.01 0.01 0.01 -0.06 -0.05 -0.04 0.02 0.01 0.01 15 1 -0.04 -0.14 -0.04 0.17 0.63 0.17 -0.05 -0.17 -0.05 16 1 0.01 0.00 -0.01 -0.02 -0.01 -0.01 -0.04 0.02 0.04 17 1 -0.11 0.01 -0.06 0.55 -0.03 0.31 -0.18 0.01 -0.10 18 8 0.00 0.00 0.00 0.00 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 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 -- 3147.9921 3775.2070 3837.3664 Red. masses -- 1.1025 1.0660 1.0685 Frc consts -- 6.4373 8.9511 9.2701 IR Inten -- 13.2366 204.1050 40.5137 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.01 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.07 0.05 0.03 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.11 -0.33 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.60 -0.31 -0.51 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.32 0.00 0.19 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.01 0.00 20 1 0.00 0.00 0.00 -0.02 0.00 0.00 0.99 0.13 0.09 21 8 0.00 0.00 0.00 0.06 0.02 0.01 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.94 -0.27 -0.20 -0.02 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 133.08647 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 779.320611571.376581819.17512 X 0.99995 -0.00722 0.00739 Y 0.00732 0.99988 -0.01370 Z -0.00729 0.01375 0.99988 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11114 0.05512 0.04761 Rotational constants (GHZ): 2.31579 1.14851 0.99207 Zero-point vibrational energy 495758.4 (Joules/Mol) 118.48909 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 92.62 131.65 211.02 245.65 264.27 (Kelvin) 293.40 347.44 365.83 393.40 458.48 495.00 507.49 554.96 574.60 660.73 767.29 829.25 861.91 1113.73 1214.55 1255.84 1303.27 1367.28 1412.90 1447.74 1449.76 1470.49 1503.70 1633.56 1690.08 1753.87 1819.30 1869.88 1952.26 1959.99 2013.38 2023.54 2030.35 2053.01 2094.20 2109.47 2121.31 2141.08 2144.00 2155.32 2159.82 2182.80 4266.33 4276.28 4394.10 4405.04 4432.05 4448.66 4503.11 4503.67 4518.29 4520.88 4529.25 5431.67 5521.11 Zero-point correction= 0.188824 (Hartree/Particle) Thermal correction to Energy= 0.200246 Thermal correction to Enthalpy= 0.201191 Thermal correction to Gibbs Free Energy= 0.152118 Sum of electronic and zero-point Energies= -461.848492 Sum of electronic and thermal Energies= -461.837070 Sum of electronic and thermal Enthalpies= -461.836126 Sum of electronic and thermal Free Energies= -461.885199 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 125.657 41.848 103.283 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.189 Vibrational 123.879 35.886 32.146 Vibration 1 0.597 1.971 4.318 Vibration 2 0.602 1.955 3.628 Vibration 3 0.617 1.906 2.715 Vibration 4 0.626 1.879 2.427 Vibration 5 0.631 1.862 2.291 Vibration 6 0.640 1.834 2.097 Vibration 7 0.658 1.777 1.792 Vibration 8 0.665 1.756 1.701 Vibration 9 0.676 1.722 1.574 Vibration 10 0.705 1.638 1.317 Vibration 11 0.723 1.587 1.193 Vibration 12 0.729 1.570 1.154 Vibration 13 0.754 1.501 1.017 Vibration 14 0.765 1.471 0.965 Vibration 15 0.817 1.340 0.768 Vibration 16 0.888 1.176 0.580 Vibration 17 0.933 1.082 0.492 Vibration 18 0.957 1.034 0.451 Q Log10(Q) Ln(Q) Total Bot 0.107375D-69 -69.969098 -161.109802 Total V=0 0.765429D+17 16.883905 38.876628 Vib (Bot) 0.166508D-83 -83.778566 -192.907277 Vib (Bot) 1 0.320601D+01 0.505964 1.165026 Vib (Bot) 2 0.224651D+01 0.351508 0.809377 Vib (Bot) 3 0.138382D+01 0.141080 0.324850 Vib (Bot) 4 0.118005D+01 0.071901 0.165557 Vib (Bot) 5 0.109209D+01 0.038257 0.088089 Vib (Bot) 6 0.976304D+00 -0.010415 -0.023982 Vib (Bot) 7 0.811447D+00 -0.090740 -0.208936 Vib (Bot) 8 0.766042D+00 -0.115748 -0.266519 Vib (Bot) 9 0.705569D+00 -0.151461 -0.348751 Vib (Bot) 10 0.590383D+00 -0.228866 -0.526984 Vib (Bot) 11 0.538333D+00 -0.268949 -0.619277 Vib (Bot) 12 0.522144D+00 -0.282210 -0.649813 Vib (Bot) 13 0.466869D+00 -0.330805 -0.761706 Vib (Bot) 14 0.446500D+00 -0.350178 -0.806315 Vib (Bot) 15 0.370610D+00 -0.431083 -0.992605 Vib (Bot) 16 0.298967D+00 -0.524377 -1.207422 Vib (Bot) 17 0.265349D+00 -0.576182 -1.326708 Vib (Bot) 18 0.249499D+00 -0.602931 -1.388300 Vib (V=0) 0.118696D+04 3.074437 7.079153 Vib (V=0) 1 0.374476D+01 0.573424 1.320358 Vib (V=0) 2 0.280148D+01 0.447387 1.030147 Vib (V=0) 3 0.197138D+01 0.294771 0.678735 Vib (V=0) 4 0.178161D+01 0.250812 0.577516 Vib (V=0) 5 0.170110D+01 0.230731 0.531278 Vib (V=0) 6 0.159689D+01 0.203275 0.468058 Vib (V=0) 7 0.145312D+01 0.162303 0.373716 Vib (V=0) 8 0.141478D+01 0.150688 0.346973 Vib (V=0) 9 0.136477D+01 0.135059 0.310986 Vib (V=0) 10 0.127366D+01 0.105054 0.241896 Vib (V=0) 11 0.123471D+01 0.091566 0.210838 Vib (V=0) 12 0.122293D+01 0.087403 0.201253 Vib (V=0) 13 0.118408D+01 0.073381 0.168967 Vib (V=0) 14 0.117035D+01 0.068314 0.157299 Vib (V=0) 15 0.112238D+01 0.050138 0.115448 Vib (V=0) 16 0.108256D+01 0.034454 0.079333 Vib (V=0) 17 0.106605D+01 0.027777 0.063958 Vib (V=0) 18 0.105879D+01 0.024811 0.057130 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.534296D+06 5.727782 13.188705 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000002302 0.000001131 -0.000002989 2 6 0.000001773 -0.000006909 0.000005279 3 1 -0.000000785 -0.000002271 0.000000368 4 1 -0.000001627 0.000001078 -0.000001331 5 6 0.000000650 0.000005868 0.000018009 6 6 -0.000013033 -0.000000128 -0.000022440 7 1 0.000001124 -0.000004577 0.000004452 8 1 0.000004387 0.000000648 0.000002494 9 6 -0.000003053 0.000010866 0.000003902 10 6 0.000009347 -0.000008958 0.000001494 11 1 -0.000002148 0.000002026 0.000000740 12 1 0.000001014 0.000005527 -0.000000939 13 1 0.000003093 -0.000003801 -0.000001085 14 6 0.000005451 -0.000002299 -0.000010445 15 1 -0.000000618 -0.000006936 -0.000002842 16 1 0.000001978 -0.000000250 0.000001275 17 1 -0.000001318 -0.000001533 -0.000001096 18 8 0.000000172 -0.000012400 -0.000025974 19 8 -0.000002425 0.000026779 0.000023910 20 1 0.000002010 0.000001052 -0.000001095 21 8 -0.000023650 -0.000003714 0.000010021 22 1 0.000019959 -0.000001198 -0.000001706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026779 RMS 0.000008706 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035100 RMS 0.000005593 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 --- 0.00174 0.00190 0.00282 0.00344 0.00595 Eigenvalues --- 0.00778 0.01145 0.01555 0.02634 0.03953 Eigenvalues --- 0.04198 0.04378 0.04463 0.04523 0.04569 Eigenvalues --- 0.04666 0.05609 0.05666 0.06761 0.07509 Eigenvalues --- 0.08201 0.11369 0.12127 0.12187 0.12597 Eigenvalues --- 0.12904 0.13123 0.14051 0.14135 0.14555 Eigenvalues --- 0.15134 0.17438 0.18158 0.18816 0.19154 Eigenvalues --- 0.19317 0.20933 0.23891 0.25164 0.27416 Eigenvalues --- 0.29019 0.30870 0.31009 0.31736 0.33130 Eigenvalues --- 0.33555 0.33885 0.34007 0.34214 0.34297 Eigenvalues --- 0.34349 0.34490 0.34760 0.34850 0.34961 Eigenvalues --- 0.39756 0.43536 0.44695 0.51891 0.52795 Angle between quadratic step and forces= 77.52 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00058730 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 R2 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 R3 2.06113 0.00000 0.00000 0.00000 0.00000 2.06114 R4 2.87387 0.00001 0.00000 0.00001 0.00001 2.87388 R5 2.90377 -0.00001 0.00000 -0.00003 -0.00003 2.90375 R6 2.87506 0.00002 0.00000 0.00006 0.00006 2.87513 R7 2.74309 0.00001 0.00000 0.00002 0.00002 2.74311 R8 2.06206 0.00001 0.00000 0.00001 0.00001 2.06208 R9 2.07901 0.00000 0.00000 0.00001 0.00001 2.07901 R10 2.82472 0.00000 0.00000 0.00000 0.00000 2.82472 R11 2.80501 0.00001 0.00000 0.00003 0.00003 2.80503 R12 2.58226 -0.00001 0.00000 -0.00003 -0.00003 2.58223 R13 2.05935 0.00000 0.00000 -0.00002 -0.00002 2.05933 R14 2.07870 0.00000 0.00000 0.00000 0.00000 2.07870 R15 2.06033 0.00000 0.00000 0.00003 0.00003 2.06036 R16 2.05867 0.00001 0.00000 0.00002 0.00002 2.05868 R17 2.05693 0.00000 0.00000 0.00000 0.00000 2.05692 R18 2.05870 0.00000 0.00000 0.00000 0.00000 2.05870 R19 2.69476 0.00004 0.00000 0.00013 0.00013 2.69489 R20 1.81788 0.00000 0.00000 0.00000 0.00000 1.81787 R21 1.82217 -0.00002 0.00000 -0.00004 -0.00004 1.82213 A1 1.88671 0.00000 0.00000 0.00002 0.00002 1.88673 A2 1.90476 0.00000 0.00000 -0.00003 -0.00003 1.90473 A3 1.94204 0.00000 0.00000 -0.00003 -0.00003 1.94201 A4 1.88756 0.00000 0.00000 0.00002 0.00002 1.88758 A5 1.91494 0.00000 0.00000 0.00003 0.00003 1.91496 A6 1.92659 0.00000 0.00000 -0.00001 -0.00001 1.92658 A7 1.93826 0.00000 0.00000 0.00001 0.00001 1.93827 A8 1.93993 0.00000 0.00000 0.00001 0.00001 1.93994 A9 1.92289 0.00000 0.00000 0.00002 0.00002 1.92290 A10 1.95631 0.00000 0.00000 -0.00004 -0.00004 1.95626 A11 1.91816 0.00000 0.00000 0.00003 0.00003 1.91819 A12 1.78259 0.00000 0.00000 -0.00002 -0.00002 1.78257 A13 1.88018 0.00000 0.00000 -0.00001 -0.00001 1.88017 A14 1.87688 0.00000 0.00000 0.00003 0.00003 1.87691 A15 2.01626 0.00001 0.00000 0.00004 0.00004 2.01631 A16 1.85706 0.00000 0.00000 -0.00003 -0.00003 1.85702 A17 1.89428 0.00000 0.00000 0.00000 0.00000 1.89429 A18 1.93217 -0.00001 0.00000 -0.00003 -0.00003 1.93214 A19 2.10495 0.00001 0.00000 0.00014 0.00014 2.10509 A20 2.05500 0.00000 0.00000 0.00000 0.00000 2.05500 A21 1.97387 0.00000 0.00000 -0.00005 -0.00005 1.97382 A22 1.93614 0.00000 0.00000 -0.00002 -0.00002 1.93613 A23 1.95189 0.00000 0.00000 -0.00005 -0.00005 1.95184 A24 1.92877 0.00000 0.00000 0.00006 0.00006 1.92883 A25 1.87878 0.00000 0.00000 0.00008 0.00008 1.87885 A26 1.89536 0.00000 0.00000 -0.00001 -0.00001 1.89535 A27 1.87044 0.00000 0.00000 -0.00005 -0.00005 1.87038 A28 1.90612 0.00001 0.00000 0.00002 0.00002 1.90614 A29 1.93728 0.00000 0.00000 -0.00001 -0.00001 1.93727 A30 1.93019 0.00000 0.00000 0.00000 0.00000 1.93019 A31 1.88524 0.00000 0.00000 0.00000 0.00000 1.88524 A32 1.89803 0.00000 0.00000 -0.00004 -0.00004 1.89799 A33 1.90602 0.00000 0.00000 0.00003 0.00003 1.90605 A34 1.92289 0.00001 0.00000 -0.00001 -0.00001 1.92288 A35 1.76815 0.00000 0.00000 -0.00006 -0.00006 1.76809 A36 1.89713 0.00001 0.00000 0.00007 0.00007 1.89721 D1 0.92692 0.00000 0.00000 0.00041 0.00041 0.92733 D2 3.11762 0.00000 0.00000 0.00037 0.00037 3.11799 D3 -1.20253 0.00000 0.00000 0.00036 0.00036 -1.20217 D4 -1.16020 0.00000 0.00000 0.00039 0.00039 -1.15981 D5 1.03050 0.00000 0.00000 0.00035 0.00035 1.03085 D6 2.99354 0.00000 0.00000 0.00034 0.00034 2.99388 D7 3.04447 0.00000 0.00000 0.00036 0.00036 3.04482 D8 -1.04802 0.00000 0.00000 0.00031 0.00031 -1.04770 D9 0.91502 0.00000 0.00000 0.00030 0.00030 0.91533 D10 0.96165 0.00000 0.00000 0.00006 0.00006 0.96170 D11 -1.03369 0.00000 0.00000 0.00009 0.00009 -1.03361 D12 3.08215 0.00000 0.00000 0.00008 0.00008 3.08223 D13 -1.21988 0.00000 0.00000 0.00007 0.00007 -1.21980 D14 3.06797 0.00000 0.00000 0.00011 0.00011 3.06807 D15 0.90062 0.00000 0.00000 0.00010 0.00010 0.90072 D16 3.09384 0.00000 0.00000 0.00010 0.00010 3.09394 D17 1.09850 0.00000 0.00000 0.00013 0.00013 1.09863 D18 -1.06884 0.00000 0.00000 0.00012 0.00012 -1.06872 D19 -1.14860 0.00000 0.00000 0.00040 0.00040 -1.14821 D20 3.05790 0.00000 0.00000 0.00038 0.00038 3.05828 D21 0.93950 0.00000 0.00000 0.00036 0.00036 0.93986 D22 1.03200 0.00000 0.00000 0.00038 0.00038 1.03238 D23 -1.04469 0.00000 0.00000 0.00037 0.00037 -1.04432 D24 3.12010 0.00000 0.00000 0.00035 0.00035 3.12045 D25 3.08421 0.00000 0.00000 0.00038 0.00038 3.08459 D26 1.00753 0.00000 0.00000 0.00037 0.00037 1.00790 D27 -1.11087 0.00000 0.00000 0.00035 0.00035 -1.11052 D28 1.02406 0.00000 0.00000 0.00031 0.00031 1.02437 D29 -1.11723 0.00000 0.00000 0.00027 0.00027 -1.11696 D30 3.08662 0.00001 0.00000 0.00031 0.00031 3.08693 D31 -2.75078 0.00000 0.00000 0.00019 0.00019 -2.75059 D32 0.98956 0.00000 0.00000 0.00004 0.00004 0.98960 D33 -0.63787 0.00000 0.00000 0.00020 0.00020 -0.63767 D34 3.10247 0.00000 0.00000 0.00005 0.00005 3.10252 D35 1.39420 0.00000 0.00000 0.00015 0.00015 1.39435 D36 -1.14864 0.00000 0.00000 0.00000 0.00000 -1.14864 D37 0.81247 0.00000 0.00000 -0.00186 -0.00186 0.81061 D38 -1.28529 0.00000 0.00000 -0.00191 -0.00191 -1.28720 D39 2.91570 0.00000 0.00000 -0.00185 -0.00185 2.91385 D40 -2.90227 0.00000 0.00000 -0.00171 -0.00171 -2.90398 D41 1.28316 0.00000 0.00000 -0.00176 -0.00176 1.28140 D42 -0.79904 0.00000 0.00000 -0.00169 -0.00169 -0.80073 D43 -0.43126 0.00000 0.00000 -0.00024 -0.00024 -0.43150 D44 -3.01736 0.00000 0.00000 -0.00044 -0.00044 -3.01780 D45 -1.88942 0.00000 0.00000 -0.00048 -0.00048 -1.88990 Item Value Threshold Converged? 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WHAT IMMORTAL HAND OR EYE CAN FRAME THY FEARFUL SYMMETRYE?" - WILLIAM BLAKE Job cpu time: 6 days 8 hours 35 minutes 35.3 seconds. File lengths (MBytes): RWF= 1241 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 9 12:28:12 2018.