Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9496743/Gau-23983.inp" -scrdir="/scratch/9496743/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 24008. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 3-Apr-2018 ****************************************** %mem=12gb %nprocshared=4 Will use up to 4 processors via shared memory. %chk=25-mhhp-r034-avtz.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---- M034 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 -2.4401 1.2122 -1.75639 6 -2.55643 1.2474 -0.66882 1 -2.20526 2.22117 -0.31239 1 -3.62102 1.1514 -0.43627 6 -1.76625 0.11007 -0.01509 6 -0.26674 0.25769 -0.36963 1 0.10032 1.20187 0.05005 1 -0.19555 0.34485 -1.4614 6 0.64289 -0.89142 0.08787 1 0.29006 -1.83957 -0.33831 1 0.62581 -1.00407 1.17861 6 2.08875 -0.73034 -0.35444 1 2.70575 -1.59397 -0.09 1 2.1849 -0.52682 -1.4253 6 -2.00788 0.09197 1.50176 1 -1.62843 1.00573 1.97156 1 -1.51091 -0.7583 1.98375 1 -3.07976 0.01698 1.70908 8 -2.29602 -1.09643 -0.60796 1 -2.04746 -1.85474 -0.06347 8 2.64952 0.4235 0.3547 8 3.89846 0.66182 -0.00917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0943 estimate D2E/DX2 ! ! R2 R(2,3) 1.0948 estimate D2E/DX2 ! ! R3 R(2,4) 1.0939 estimate D2E/DX2 ! ! R4 R(2,5) 1.5314 estimate D2E/DX2 ! ! R5 R(5,6) 1.5479 estimate D2E/DX2 ! ! R6 R(5,15) 1.5361 estimate D2E/DX2 ! ! R7 R(5,19) 1.4449 estimate D2E/DX2 ! ! R8 R(6,7) 1.0965 estimate D2E/DX2 ! ! R9 R(6,8) 1.0975 estimate D2E/DX2 ! ! R10 R(6,9) 1.5353 estimate D2E/DX2 ! ! R11 R(9,10) 1.0978 estimate D2E/DX2 ! ! R12 R(9,11) 1.0967 estimate D2E/DX2 ! ! R13 R(9,12) 1.5206 estimate D2E/DX2 ! ! R14 R(12,13) 1.0938 estimate D2E/DX2 ! ! R15 R(12,14) 1.0943 estimate D2E/DX2 ! ! R16 R(12,21) 1.4658 estimate D2E/DX2 ! ! R17 R(15,16) 1.0953 estimate D2E/DX2 ! ! R18 R(15,17) 1.0965 estimate D2E/DX2 ! ! R19 R(15,18) 1.0943 estimate D2E/DX2 ! ! R20 R(19,20) 0.9661 estimate D2E/DX2 ! ! R21 R(21,22) 1.3225 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.546 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.1745 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.2124 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.7233 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.8593 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.2562 estimate D2E/DX2 ! ! A7 A(2,5,6) 109.3439 estimate D2E/DX2 ! ! A8 A(2,5,15) 110.4335 estimate D2E/DX2 ! ! A9 A(2,5,19) 104.82 estimate D2E/DX2 ! ! A10 A(6,5,15) 112.3145 estimate D2E/DX2 ! ! A11 A(6,5,19) 109.9272 estimate D2E/DX2 ! ! A12 A(15,5,19) 109.7349 estimate D2E/DX2 ! ! A13 A(5,6,7) 108.5868 estimate D2E/DX2 ! ! A14 A(5,6,8) 107.3527 estimate D2E/DX2 ! ! A15 A(5,6,9) 115.7416 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.8957 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.3952 estimate D2E/DX2 ! ! A18 A(8,6,9) 108.5074 estimate D2E/DX2 ! ! A19 A(6,9,10) 109.8966 estimate D2E/DX2 ! ! A20 A(6,9,11) 111.3475 estimate D2E/DX2 ! ! A21 A(6,9,12) 113.4157 estimate D2E/DX2 ! ! A22 A(10,9,11) 107.0019 estimate D2E/DX2 ! ! A23 A(10,9,12) 106.5104 estimate D2E/DX2 ! ! A24 A(11,9,12) 108.361 estimate D2E/DX2 ! ! A25 A(9,12,13) 112.4821 estimate D2E/DX2 ! ! A26 A(9,12,14) 112.8253 estimate D2E/DX2 ! ! A27 A(9,12,21) 107.8442 estimate D2E/DX2 ! ! A28 A(13,12,14) 109.5035 estimate D2E/DX2 ! ! A29 A(13,12,21) 106.7831 estimate D2E/DX2 ! ! A30 A(14,12,21) 107.0625 estimate D2E/DX2 ! ! A31 A(5,15,16) 111.0528 estimate D2E/DX2 ! ! A32 A(5,15,17) 111.8335 estimate D2E/DX2 ! ! A33 A(5,15,18) 109.9965 estimate D2E/DX2 ! ! A34 A(16,15,17) 107.54 estimate D2E/DX2 ! ! A35 A(16,15,18) 108.3758 estimate D2E/DX2 ! ! A36 A(17,15,18) 107.9111 estimate D2E/DX2 ! ! A37 A(5,19,20) 109.2585 estimate D2E/DX2 ! ! A38 A(12,21,22) 111.7167 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 60.0546 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -175.8745 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -57.7548 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -60.1443 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 63.9266 estimate D2E/DX2 ! ! D6 D(3,2,5,19) -177.9537 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 179.406 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -56.5231 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 61.5966 estimate D2E/DX2 ! ! D10 D(2,5,6,7) 62.7891 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -52.4453 estimate D2E/DX2 ! ! D12 D(2,5,6,9) -173.7685 estimate D2E/DX2 ! ! D13 D(15,5,6,7) -60.1701 estimate D2E/DX2 ! ! D14 D(15,5,6,8) -175.4045 estimate D2E/DX2 ! ! D15 D(15,5,6,9) 63.2723 estimate D2E/DX2 ! ! D16 D(19,5,6,7) 177.3476 estimate D2E/DX2 ! ! D17 D(19,5,6,8) 62.1131 estimate D2E/DX2 ! ! D18 D(19,5,6,9) -59.2101 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -64.017 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 175.8439 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 55.9525 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 58.327 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -61.812 estimate D2E/DX2 ! ! D24 D(6,5,15,18) 178.2966 estimate D2E/DX2 ! ! D25 D(19,5,15,16) -179.0818 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 60.7791 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -59.1123 estimate D2E/DX2 ! ! D28 D(2,5,19,20) -162.8236 estimate D2E/DX2 ! ! D29 D(6,5,19,20) 79.7649 estimate D2E/DX2 ! ! D30 D(15,5,19,20) -44.2306 estimate D2E/DX2 ! ! D31 D(5,6,9,10) 57.6983 estimate D2E/DX2 ! ! D32 D(5,6,9,11) -60.6825 estimate D2E/DX2 ! ! D33 D(5,6,9,12) 176.7823 estimate D2E/DX2 ! ! D34 D(7,6,9,10) -179.2841 estimate D2E/DX2 ! ! D35 D(7,6,9,11) 62.3352 estimate D2E/DX2 ! ! D36 D(7,6,9,12) -60.2001 estimate D2E/DX2 ! ! D37 D(8,6,9,10) -63.0034 estimate D2E/DX2 ! ! D38 D(8,6,9,11) 178.6158 estimate D2E/DX2 ! ! D39 D(8,6,9,12) 56.0805 estimate D2E/DX2 ! ! D40 D(6,9,12,13) -175.4299 estimate D2E/DX2 ! ! D41 D(6,9,12,14) -50.9439 estimate D2E/DX2 ! ! D42 D(6,9,12,21) 67.0851 estimate D2E/DX2 ! ! D43 D(10,9,12,13) -54.4204 estimate D2E/DX2 ! ! D44 D(10,9,12,14) 70.0655 estimate D2E/DX2 ! ! D45 D(10,9,12,21) -171.9054 estimate D2E/DX2 ! ! D46 D(11,9,12,13) 60.3963 estimate D2E/DX2 ! ! D47 D(11,9,12,14) -175.1178 estimate D2E/DX2 ! ! D48 D(11,9,12,21) -57.0887 estimate D2E/DX2 ! ! D49 D(9,12,21,22) -177.8551 estimate D2E/DX2 ! ! D50 D(13,12,21,22) 61.035 estimate D2E/DX2 ! ! D51 D(14,12,21,22) -56.1806 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 120 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.440100 1.212203 -1.756393 2 6 0 -2.556433 1.247400 -0.668824 3 1 0 -2.205264 2.221174 -0.312387 4 1 0 -3.621015 1.151404 -0.436265 5 6 0 -1.766250 0.110065 -0.015086 6 6 0 -0.266744 0.257688 -0.369634 7 1 0 0.100321 1.201866 0.050054 8 1 0 -0.195552 0.344854 -1.461396 9 6 0 0.642890 -0.891423 0.087871 10 1 0 0.290055 -1.839568 -0.338314 11 1 0 0.625808 -1.004069 1.178610 12 6 0 2.088748 -0.730340 -0.354436 13 1 0 2.705746 -1.593969 -0.089995 14 1 0 2.184902 -0.526824 -1.425296 15 6 0 -2.007880 0.091968 1.501764 16 1 0 -1.628425 1.005726 1.971556 17 1 0 -1.510907 -0.758302 1.983745 18 1 0 -3.079760 0.016983 1.709083 19 8 0 -2.296016 -1.096433 -0.607959 20 1 0 -2.047460 -1.854739 -0.063468 21 8 0 2.649515 0.423502 0.354699 22 8 0 3.898459 0.661820 -0.009171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.094339 0.000000 3 H 1.777167 1.094807 0.000000 4 H 1.772285 1.093908 1.778793 0.000000 5 C 2.168163 1.531435 2.176672 2.168394 0.000000 6 C 2.749123 2.512314 2.759785 3.471931 1.547907 7 H 3.117226 2.752672 2.546777 3.753318 2.163414 8 H 2.424317 2.648871 2.979889 3.665408 2.148029 9 C 4.163097 3.922094 4.237977 4.756968 2.611041 10 H 4.333359 4.212019 4.766226 4.924630 2.852006 11 H 4.788099 4.313790 4.543152 5.028856 2.896230 12 C 5.123419 5.058458 5.210733 6.012408 3.960107 13 H 6.093539 6.008240 6.222764 6.905424 4.786240 14 H 4.952220 5.118631 5.297510 6.123994 4.243339 15 C 3.472366 2.519402 2.804215 2.735062 1.536082 16 H 3.820871 2.809130 2.650746 3.128776 2.183564 17 H 4.328386 3.485984 3.825132 3.735770 2.194217 18 H 3.721188 2.728047 3.116014 2.486440 2.169500 19 O 2.582530 2.359041 3.331984 2.614933 1.444918 20 H 3.525095 3.201371 4.086555 3.413495 1.985415 21 O 5.566232 5.369199 5.219723 6.361997 4.442293 22 O 6.597957 6.514881 6.307056 7.547489 5.691520 6 7 8 9 10 6 C 0.000000 7 H 1.096516 0.000000 8 H 1.097547 1.762524 0.000000 9 C 1.535318 2.162792 2.152114 0.000000 10 H 2.170136 3.071994 2.503763 1.097773 0.000000 11 H 2.187633 2.532968 3.076338 1.096673 1.764043 12 C 2.554363 2.801941 2.756706 1.520555 2.113278 13 H 3.513193 3.824205 3.749307 2.186454 2.440808 14 H 2.782166 3.083911 2.535288 2.190983 2.548582 15 C 2.561474 2.789955 3.482643 3.161128 3.520969 16 H 2.809788 2.592143 3.778232 3.508036 4.136637 17 H 2.849310 3.190216 3.849170 2.872438 3.131223 18 H 3.506004 3.777465 4.298615 4.160727 4.358242 19 O 2.451201 3.384906 2.686561 3.027107 2.704204 20 H 2.779754 3.737470 3.197182 2.861619 2.353667 21 O 3.009438 2.682732 3.376210 2.413870 3.341976 22 O 4.200259 3.836797 4.355497 3.608422 4.402937 11 12 13 14 15 11 H 0.000000 12 C 2.136668 0.000000 13 H 2.506688 1.093833 0.000000 14 H 3.072273 1.094260 1.786926 0.000000 15 C 2.870895 4.572093 5.253032 5.150729 0.000000 16 H 3.122436 4.716094 5.458337 5.331864 1.095283 17 H 2.296562 4.292480 4.772725 5.033304 1.096470 18 H 3.880101 5.615165 6.269284 6.151156 1.094317 19 O 3.425991 4.407318 5.053064 4.590329 2.438493 20 H 3.068022 4.296179 4.760428 4.640132 2.498237 21 O 2.610015 1.465839 2.066665 2.070596 4.808014 22 O 3.859567 2.309193 2.552975 2.520826 6.123112 16 17 18 19 20 16 H 0.000000 17 H 1.767980 0.000000 18 H 1.775635 1.771385 0.000000 19 O 3.393913 2.729040 2.687496 0.000000 20 H 3.535417 2.383515 2.776855 0.966063 0.000000 21 O 4.610204 4.621641 5.901204 5.262622 5.237062 22 O 5.881156 5.937146 7.215522 6.466956 6.456777 21 22 21 O 0.000000 22 O 1.322520 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 2.440100 -1.212203 -1.756393 2 6 0 2.556433 -1.247400 -0.668824 3 1 0 2.205264 -2.221174 -0.312387 4 1 0 3.621015 -1.151404 -0.436265 5 6 0 1.766250 -0.110065 -0.015086 6 6 0 0.266744 -0.257688 -0.369634 7 1 0 -0.100321 -1.201866 0.050054 8 1 0 0.195552 -0.344854 -1.461396 9 6 0 -0.642890 0.891423 0.087871 10 1 0 -0.290055 1.839568 -0.338314 11 1 0 -0.625808 1.004069 1.178610 12 6 0 -2.088748 0.730340 -0.354436 13 1 0 -2.705746 1.593969 -0.089995 14 1 0 -2.184902 0.526824 -1.425296 15 6 0 2.007880 -0.091968 1.501764 16 1 0 1.628425 -1.005726 1.971556 17 1 0 1.510907 0.758302 1.983745 18 1 0 3.079760 -0.016983 1.709083 19 8 0 2.296016 1.096433 -0.607959 20 1 0 2.047460 1.854739 -0.063468 21 8 0 -2.649515 -0.423502 0.354699 22 8 0 -3.898459 -0.661820 -0.009171 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3792266 0.6475533 0.6288466 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 478.1000518880 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 = 478.0857419974 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.81D-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) = -462.043802367 A.U. after 19 cycles NFock= 19 Conv=0.32D-08 -V/T= 2.0066 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 ********************************************************************** 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 -- -19.37414 -19.32562 -19.25625 -10.35777 -10.35653 Alpha occ. eigenvalues -- -10.30863 -10.29341 -10.28625 -10.27748 -1.29383 Alpha occ. eigenvalues -- -1.12672 -0.99101 -0.90932 -0.86516 -0.79873 Alpha occ. eigenvalues -- -0.78559 -0.71409 -0.66841 -0.61927 -0.61564 Alpha occ. eigenvalues -- -0.59001 -0.57294 -0.54977 -0.54397 -0.53153 Alpha occ. eigenvalues -- -0.50992 -0.48929 -0.47349 -0.46959 -0.46131 Alpha occ. eigenvalues -- -0.44773 -0.43760 -0.43203 -0.40610 -0.37278 Alpha occ. eigenvalues -- -0.37051 -0.36485 Alpha virt. eigenvalues -- 0.02578 0.03312 0.03592 0.04326 0.05066 Alpha virt. eigenvalues -- 0.05121 0.05436 0.06162 0.06456 0.07277 Alpha virt. eigenvalues -- 0.07791 0.08176 0.09473 0.09744 0.10465 Alpha virt. eigenvalues -- 0.10746 0.11491 0.11676 0.11848 0.12642 Alpha virt. eigenvalues -- 0.12779 0.13133 0.13432 0.13663 0.13812 Alpha virt. eigenvalues -- 0.14041 0.14887 0.15769 0.15845 0.16349 Alpha virt. eigenvalues -- 0.16890 0.17284 0.17882 0.18739 0.19096 Alpha virt. eigenvalues -- 0.19627 0.20107 0.20366 0.20606 0.21460 Alpha virt. eigenvalues -- 0.21645 0.22355 0.22825 0.23257 0.23340 Alpha virt. eigenvalues -- 0.23737 0.24081 0.24904 0.25352 0.25833 Alpha virt. eigenvalues -- 0.25999 0.26398 0.27695 0.27999 0.28121 Alpha virt. eigenvalues -- 0.28888 0.29079 0.29532 0.29764 0.30650 Alpha virt. eigenvalues -- 0.31300 0.31657 0.32013 0.32482 0.33008 Alpha virt. eigenvalues -- 0.33803 0.33979 0.34519 0.34623 0.35272 Alpha virt. eigenvalues -- 0.35712 0.36372 0.36892 0.37063 0.37438 Alpha virt. eigenvalues -- 0.38089 0.38283 0.38770 0.39087 0.39253 Alpha virt. eigenvalues -- 0.40093 0.40384 0.40960 0.41259 0.41444 Alpha virt. eigenvalues -- 0.42053 0.42394 0.42637 0.43095 0.43468 Alpha virt. eigenvalues -- 0.44287 0.44456 0.44919 0.45518 0.46114 Alpha virt. eigenvalues -- 0.46397 0.47103 0.47448 0.48005 0.48373 Alpha virt. eigenvalues -- 0.48867 0.49312 0.49364 0.50264 0.50651 Alpha virt. eigenvalues -- 0.51149 0.51991 0.52373 0.52459 0.53251 Alpha virt. eigenvalues -- 0.54047 0.54305 0.55089 0.55379 0.56105 Alpha virt. eigenvalues -- 0.56660 0.56883 0.57344 0.57609 0.58276 Alpha virt. eigenvalues -- 0.59357 0.59651 0.59898 0.60340 0.61200 Alpha virt. eigenvalues -- 0.61719 0.62060 0.62651 0.63856 0.64293 Alpha virt. eigenvalues -- 0.64446 0.65569 0.66304 0.66898 0.67709 Alpha virt. eigenvalues -- 0.69097 0.69276 0.69452 0.70284 0.71194 Alpha virt. eigenvalues -- 0.71691 0.72895 0.73543 0.74187 0.74446 Alpha virt. eigenvalues -- 0.75099 0.75312 0.76090 0.76826 0.77422 Alpha virt. eigenvalues -- 0.78034 0.78992 0.79263 0.79768 0.80215 Alpha virt. eigenvalues -- 0.80509 0.81460 0.82300 0.82437 0.82954 Alpha virt. eigenvalues -- 0.83199 0.83953 0.84669 0.84997 0.85728 Alpha virt. eigenvalues -- 0.86371 0.86677 0.87120 0.87549 0.88958 Alpha virt. eigenvalues -- 0.89382 0.89781 0.90263 0.91169 0.91962 Alpha virt. eigenvalues -- 0.92234 0.92794 0.93306 0.93540 0.93686 Alpha virt. eigenvalues -- 0.95043 0.95987 0.96586 0.96986 0.97063 Alpha virt. eigenvalues -- 0.97769 0.98555 0.99007 0.99694 0.99976 Alpha virt. eigenvalues -- 1.01478 1.01715 1.02684 1.02950 1.03858 Alpha virt. eigenvalues -- 1.04034 1.04778 1.05116 1.05587 1.05934 Alpha virt. eigenvalues -- 1.06831 1.07776 1.08328 1.08895 1.10001 Alpha virt. eigenvalues -- 1.10286 1.10475 1.11239 1.12019 1.12572 Alpha virt. eigenvalues -- 1.13250 1.14371 1.14598 1.14880 1.15492 Alpha virt. eigenvalues -- 1.16303 1.17217 1.17718 1.18274 1.18853 Alpha virt. eigenvalues -- 1.19890 1.20384 1.20978 1.22119 1.22275 Alpha virt. eigenvalues -- 1.22874 1.23870 1.25376 1.25514 1.26269 Alpha virt. eigenvalues -- 1.26340 1.28160 1.28990 1.29933 1.30167 Alpha virt. eigenvalues -- 1.31174 1.31403 1.31958 1.33607 1.33844 Alpha virt. eigenvalues -- 1.34572 1.35608 1.36190 1.36465 1.37811 Alpha virt. eigenvalues -- 1.38231 1.39161 1.40292 1.40628 1.41152 Alpha virt. eigenvalues -- 1.42570 1.43308 1.43475 1.44731 1.45627 Alpha virt. eigenvalues -- 1.46567 1.46592 1.47869 1.48205 1.49119 Alpha virt. eigenvalues -- 1.49650 1.50268 1.50868 1.51536 1.52185 Alpha virt. eigenvalues -- 1.52991 1.53806 1.54316 1.54506 1.56190 Alpha virt. eigenvalues -- 1.56213 1.57004 1.57866 1.58095 1.58749 Alpha virt. eigenvalues -- 1.59710 1.59839 1.60574 1.61189 1.61788 Alpha virt. eigenvalues -- 1.62797 1.63566 1.64186 1.65132 1.65334 Alpha virt. eigenvalues -- 1.65625 1.65799 1.66743 1.67509 1.67976 Alpha virt. eigenvalues -- 1.68332 1.68741 1.69723 1.70968 1.72369 Alpha virt. eigenvalues -- 1.72887 1.73980 1.74839 1.75610 1.76507 Alpha virt. eigenvalues -- 1.77175 1.77797 1.78767 1.79251 1.79710 Alpha virt. eigenvalues -- 1.80313 1.80992 1.81345 1.82286 1.82957 Alpha virt. eigenvalues -- 1.83314 1.83986 1.84710 1.86601 1.87505 Alpha virt. eigenvalues -- 1.88051 1.88621 1.89437 1.90016 1.91169 Alpha virt. eigenvalues -- 1.92756 1.93656 1.93891 1.95466 1.96075 Alpha virt. eigenvalues -- 1.97483 1.98065 1.99054 2.00361 2.00884 Alpha virt. eigenvalues -- 2.01071 2.02040 2.02247 2.03045 2.03565 Alpha virt. eigenvalues -- 2.05039 2.05746 2.06911 2.07582 2.09564 Alpha virt. eigenvalues -- 2.09921 2.10109 2.11102 2.12914 2.13671 Alpha virt. eigenvalues -- 2.14059 2.14724 2.15144 2.15682 2.17402 Alpha virt. eigenvalues -- 2.17755 2.18703 2.19455 2.20123 2.21508 Alpha virt. eigenvalues -- 2.21605 2.22543 2.24637 2.25716 2.27475 Alpha virt. eigenvalues -- 2.28340 2.30377 2.30967 2.31959 2.32775 Alpha virt. eigenvalues -- 2.33392 2.34539 2.35563 2.36460 2.37366 Alpha virt. eigenvalues -- 2.39454 2.39828 2.41257 2.43490 2.44105 Alpha virt. eigenvalues -- 2.45619 2.47423 2.47793 2.50045 2.51793 Alpha virt. eigenvalues -- 2.52154 2.55348 2.56821 2.58111 2.58964 Alpha virt. eigenvalues -- 2.60261 2.63011 2.63790 2.66492 2.67834 Alpha virt. eigenvalues -- 2.69931 2.70675 2.72778 2.73708 2.75673 Alpha virt. eigenvalues -- 2.76882 2.80655 2.81769 2.83060 2.85210 Alpha virt. eigenvalues -- 2.87393 2.89972 2.91432 2.95034 2.95971 Alpha virt. eigenvalues -- 2.98480 3.00345 3.02637 3.03697 3.05294 Alpha virt. eigenvalues -- 3.07190 3.09047 3.12435 3.16824 3.20088 Alpha virt. eigenvalues -- 3.20986 3.22095 3.23285 3.25075 3.27824 Alpha virt. eigenvalues -- 3.29221 3.30036 3.31062 3.33419 3.35510 Alpha virt. eigenvalues -- 3.36176 3.36630 3.37835 3.38406 3.39941 Alpha virt. eigenvalues -- 3.41941 3.43508 3.44868 3.45536 3.45871 Alpha virt. eigenvalues -- 3.47879 3.49357 3.50228 3.50692 3.52685 Alpha virt. eigenvalues -- 3.53724 3.54584 3.55802 3.56592 3.57271 Alpha virt. eigenvalues -- 3.58677 3.59933 3.60657 3.61090 3.62131 Alpha virt. eigenvalues -- 3.62907 3.64370 3.65849 3.66874 3.68174 Alpha virt. eigenvalues -- 3.68538 3.70629 3.71213 3.71279 3.73542 Alpha virt. eigenvalues -- 3.73927 3.75166 3.76370 3.78037 3.78598 Alpha virt. eigenvalues -- 3.79617 3.79954 3.80665 3.82024 3.82828 Alpha virt. eigenvalues -- 3.84320 3.84894 3.87071 3.87514 3.88434 Alpha virt. eigenvalues -- 3.89694 3.91905 3.92137 3.94302 3.94395 Alpha virt. eigenvalues -- 3.95515 3.96601 3.99054 4.00249 4.01209 Alpha virt. eigenvalues -- 4.02059 4.03443 4.03765 4.05612 4.06446 Alpha virt. eigenvalues -- 4.07315 4.07503 4.09435 4.10127 4.11998 Alpha virt. eigenvalues -- 4.12851 4.14675 4.15619 4.16446 4.18765 Alpha virt. eigenvalues -- 4.20297 4.20995 4.22205 4.22907 4.24176 Alpha virt. eigenvalues -- 4.25343 4.27330 4.27877 4.30703 4.31238 Alpha virt. eigenvalues -- 4.32778 4.33169 4.33859 4.36390 4.39516 Alpha virt. eigenvalues -- 4.40561 4.41072 4.42607 4.43338 4.44454 Alpha virt. eigenvalues -- 4.45152 4.48014 4.49320 4.51431 4.51845 Alpha virt. eigenvalues -- 4.52626 4.53812 4.55224 4.56916 4.58082 Alpha virt. eigenvalues -- 4.59361 4.59998 4.61214 4.62288 4.63539 Alpha virt. eigenvalues -- 4.63720 4.65795 4.67134 4.70551 4.72240 Alpha virt. eigenvalues -- 4.73060 4.73860 4.75412 4.75929 4.78253 Alpha virt. eigenvalues -- 4.79264 4.81485 4.82499 4.85017 4.86590 Alpha virt. eigenvalues -- 4.87601 4.88139 4.88860 4.90972 4.93453 Alpha virt. eigenvalues -- 4.93946 4.96266 4.98231 4.99759 5.01109 Alpha virt. eigenvalues -- 5.01895 5.04249 5.06401 5.08240 5.08546 Alpha virt. eigenvalues -- 5.10476 5.10954 5.11871 5.13323 5.13751 Alpha virt. eigenvalues -- 5.14713 5.16015 5.17997 5.19363 5.21232 Alpha virt. eigenvalues -- 5.22607 5.24354 5.25283 5.27394 5.28039 Alpha virt. eigenvalues -- 5.29666 5.31509 5.32998 5.34272 5.35621 Alpha virt. eigenvalues -- 5.36331 5.37749 5.38431 5.39344 5.40835 Alpha virt. eigenvalues -- 5.44930 5.45451 5.47243 5.50019 5.51432 Alpha virt. eigenvalues -- 5.55261 5.56900 5.58973 5.59613 5.63107 Alpha virt. eigenvalues -- 5.65706 5.66692 5.67003 5.70312 5.74973 Alpha virt. eigenvalues -- 5.78955 5.79931 5.82735 5.84784 5.86082 Alpha virt. eigenvalues -- 5.89200 5.90557 5.92778 5.93304 5.95401 Alpha virt. eigenvalues -- 5.97162 5.98786 6.01321 6.03873 6.07400 Alpha virt. eigenvalues -- 6.10327 6.13026 6.16666 6.18676 6.19563 Alpha virt. eigenvalues -- 6.23431 6.32909 6.36291 6.40816 6.45467 Alpha virt. eigenvalues -- 6.48138 6.49866 6.56071 6.56857 6.58760 Alpha virt. eigenvalues -- 6.60965 6.61377 6.63884 6.64660 6.67732 Alpha virt. eigenvalues -- 6.70032 6.71826 6.74149 6.75364 6.77467 Alpha virt. eigenvalues -- 6.80188 6.84211 6.91207 6.94776 7.03278 Alpha virt. eigenvalues -- 7.04643 7.11752 7.13239 7.14771 7.20153 Alpha virt. eigenvalues -- 7.22018 7.24676 7.30591 7.39160 7.40937 Alpha virt. eigenvalues -- 7.52398 7.64704 7.73529 7.90404 7.94555 Alpha virt. eigenvalues -- 8.25444 8.31331 12.92528 14.32063 16.45712 Alpha virt. eigenvalues -- 17.06953 17.36208 17.55196 17.95318 18.12503 Alpha virt. eigenvalues -- 19.21250 Beta occ. eigenvalues -- -19.36545 -19.30861 -19.25625 -10.35812 -10.35653 Beta occ. eigenvalues -- -10.30865 -10.29340 -10.28625 -10.27748 -1.26529 Beta occ. eigenvalues -- -1.12672 -0.96322 -0.90478 -0.85729 -0.79863 Beta occ. eigenvalues -- -0.78007 -0.71121 -0.66785 -0.60460 -0.60126 Beta occ. eigenvalues -- -0.57355 -0.56784 -0.54321 -0.53255 -0.53019 Beta occ. eigenvalues -- -0.49442 -0.47682 -0.47093 -0.46197 -0.45508 Beta occ. eigenvalues -- -0.44698 -0.43358 -0.42764 -0.40550 -0.36569 Beta occ. eigenvalues -- -0.35245 Beta virt. eigenvalues -- -0.03656 0.02600 0.03337 0.03626 0.04344 Beta virt. eigenvalues -- 0.05146 0.05163 0.05442 0.06184 0.06461 Beta virt. eigenvalues -- 0.07351 0.07810 0.08172 0.09496 0.09757 Beta virt. eigenvalues -- 0.10521 0.10788 0.11575 0.11703 0.11906 Beta virt. eigenvalues -- 0.12752 0.12810 0.13168 0.13465 0.13781 Beta virt. eigenvalues -- 0.13910 0.14089 0.14943 0.15935 0.15946 Beta virt. eigenvalues -- 0.16361 0.17021 0.17327 0.17912 0.18752 Beta virt. eigenvalues -- 0.19164 0.19645 0.20206 0.20448 0.20923 Beta virt. eigenvalues -- 0.21556 0.22246 0.22805 0.22924 0.23300 Beta virt. eigenvalues -- 0.23386 0.23791 0.24226 0.25045 0.25478 Beta virt. eigenvalues -- 0.25848 0.26110 0.26574 0.27785 0.27999 Beta virt. eigenvalues -- 0.28158 0.28993 0.29099 0.29604 0.29888 Beta virt. eigenvalues -- 0.30659 0.31300 0.31675 0.32047 0.32488 Beta virt. eigenvalues -- 0.33038 0.33832 0.34003 0.34558 0.34671 Beta virt. eigenvalues -- 0.35305 0.35850 0.36399 0.36928 0.37085 Beta virt. eigenvalues -- 0.37462 0.38106 0.38289 0.38793 0.39116 Beta virt. eigenvalues -- 0.39256 0.40123 0.40384 0.40981 0.41284 Beta virt. eigenvalues -- 0.41491 0.42072 0.42452 0.42682 0.43096 Beta virt. eigenvalues -- 0.43526 0.44297 0.44492 0.44960 0.45548 Beta virt. eigenvalues -- 0.46178 0.46510 0.47134 0.47460 0.48023 Beta virt. eigenvalues -- 0.48400 0.48886 0.49322 0.49375 0.50285 Beta virt. eigenvalues -- 0.50670 0.51171 0.52034 0.52475 0.52497 Beta virt. eigenvalues -- 0.53285 0.54085 0.54337 0.55116 0.55386 Beta virt. eigenvalues -- 0.56138 0.56701 0.56927 0.57380 0.57623 Beta virt. eigenvalues -- 0.58323 0.59381 0.59734 0.59922 0.60376 Beta virt. eigenvalues -- 0.61225 0.61797 0.62079 0.62715 0.63897 Beta virt. eigenvalues -- 0.64335 0.64493 0.65590 0.66333 0.66998 Beta virt. eigenvalues -- 0.67757 0.69150 0.69298 0.69471 0.70319 Beta virt. eigenvalues -- 0.71320 0.71739 0.73057 0.73651 0.74329 Beta virt. eigenvalues -- 0.74781 0.75125 0.75361 0.76116 0.76968 Beta virt. eigenvalues -- 0.77755 0.78095 0.79049 0.79332 0.79827 Beta virt. eigenvalues -- 0.80274 0.80594 0.81532 0.82338 0.82481 Beta virt. eigenvalues -- 0.83035 0.83272 0.83997 0.84819 0.85111 Beta virt. eigenvalues -- 0.85891 0.86457 0.86702 0.87250 0.87578 Beta virt. eigenvalues -- 0.89026 0.89440 0.89844 0.90307 0.91279 Beta virt. eigenvalues -- 0.91995 0.92393 0.92846 0.93362 0.93557 Beta virt. eigenvalues -- 0.93708 0.95184 0.96003 0.96624 0.97059 Beta virt. eigenvalues -- 0.97082 0.97825 0.98655 0.99053 0.99720 Beta virt. eigenvalues -- 1.00086 1.01519 1.01763 1.02816 1.03025 Beta virt. eigenvalues -- 1.04008 1.04091 1.04862 1.05170 1.05653 Beta virt. eigenvalues -- 1.05975 1.06856 1.07816 1.08377 1.09017 Beta virt. eigenvalues -- 1.10014 1.10451 1.10551 1.11481 1.12127 Beta virt. eigenvalues -- 1.12579 1.13284 1.14383 1.14681 1.14902 Beta virt. eigenvalues -- 1.15579 1.16374 1.17248 1.17763 1.18298 Beta virt. eigenvalues -- 1.18871 1.19992 1.20388 1.21075 1.22152 Beta virt. eigenvalues -- 1.22300 1.23068 1.23886 1.25423 1.25539 Beta virt. eigenvalues -- 1.26294 1.26367 1.28172 1.29040 1.29993 Beta virt. eigenvalues -- 1.30233 1.31183 1.31441 1.32129 1.33635 Beta virt. eigenvalues -- 1.33983 1.34742 1.35757 1.36332 1.36488 Beta virt. eigenvalues -- 1.37901 1.38267 1.39214 1.40355 1.40828 Beta virt. eigenvalues -- 1.41265 1.42605 1.43435 1.43533 1.44773 Beta virt. eigenvalues -- 1.45700 1.46583 1.46619 1.47920 1.48395 Beta virt. eigenvalues -- 1.49204 1.49722 1.50333 1.50912 1.51591 Beta virt. eigenvalues -- 1.52223 1.53003 1.53900 1.54357 1.54542 Beta virt. eigenvalues -- 1.56257 1.56286 1.57025 1.57919 1.58146 Beta virt. eigenvalues -- 1.58783 1.59750 1.59892 1.60626 1.61216 Beta virt. eigenvalues -- 1.61802 1.62858 1.63664 1.64222 1.65210 Beta virt. eigenvalues -- 1.65397 1.65660 1.65819 1.66763 1.67593 Beta virt. eigenvalues -- 1.68003 1.68373 1.68774 1.69779 1.71042 Beta virt. eigenvalues -- 1.72401 1.72953 1.74060 1.74933 1.75629 Beta virt. eigenvalues -- 1.76551 1.77248 1.77842 1.78823 1.79303 Beta virt. eigenvalues -- 1.79787 1.80347 1.81088 1.81389 1.82357 Beta virt. eigenvalues -- 1.82980 1.83405 1.84013 1.84798 1.86630 Beta virt. eigenvalues -- 1.87572 1.88137 1.88693 1.89526 1.90088 Beta virt. eigenvalues -- 1.91321 1.92854 1.93744 1.93961 1.95576 Beta virt. eigenvalues -- 1.96341 1.97562 1.98170 1.99231 2.00469 Beta virt. eigenvalues -- 2.00996 2.01248 2.02256 2.02354 2.03168 Beta virt. eigenvalues -- 2.03759 2.05211 2.06203 2.07383 2.07908 Beta virt. eigenvalues -- 2.09783 2.10199 2.10756 2.11389 2.13473 Beta virt. eigenvalues -- 2.14092 2.14533 2.15082 2.15522 2.15948 Beta virt. eigenvalues -- 2.17822 2.18232 2.19001 2.19624 2.20387 Beta virt. eigenvalues -- 2.21688 2.22160 2.22881 2.24911 2.25909 Beta virt. eigenvalues -- 2.27798 2.28486 2.30546 2.31113 2.32106 Beta virt. eigenvalues -- 2.33089 2.33725 2.34756 2.35838 2.36784 Beta virt. eigenvalues -- 2.37477 2.39559 2.40145 2.41548 2.43576 Beta virt. eigenvalues -- 2.44276 2.45725 2.47709 2.47856 2.50418 Beta virt. eigenvalues -- 2.51917 2.52232 2.55560 2.56953 2.58332 Beta virt. eigenvalues -- 2.59048 2.60667 2.63049 2.64133 2.66594 Beta virt. eigenvalues -- 2.68130 2.70115 2.70973 2.73127 2.73963 Beta virt. eigenvalues -- 2.75893 2.77111 2.81048 2.82146 2.83334 Beta virt. eigenvalues -- 2.85278 2.87443 2.90019 2.91565 2.95076 Beta virt. eigenvalues -- 2.96411 2.98754 3.00445 3.02715 3.03848 Beta virt. eigenvalues -- 3.05346 3.07505 3.09273 3.12506 3.17099 Beta virt. eigenvalues -- 3.20990 3.21502 3.22486 3.23671 3.25245 Beta virt. eigenvalues -- 3.28089 3.29258 3.30113 3.31131 3.33529 Beta virt. eigenvalues -- 3.35608 3.36389 3.36683 3.38139 3.38447 Beta virt. eigenvalues -- 3.40060 3.42019 3.43529 3.44970 3.45652 Beta virt. eigenvalues -- 3.45965 3.47994 3.49386 3.50288 3.50750 Beta virt. eigenvalues -- 3.52707 3.53740 3.54649 3.55835 3.56657 Beta virt. eigenvalues -- 3.57313 3.58713 3.59941 3.60693 3.61119 Beta virt. eigenvalues -- 3.62154 3.62946 3.64398 3.65890 3.66904 Beta virt. eigenvalues -- 3.68197 3.68577 3.70642 3.71287 3.71366 Beta virt. eigenvalues -- 3.73578 3.73943 3.75226 3.76394 3.78053 Beta virt. eigenvalues -- 3.78629 3.79633 3.79980 3.80679 3.82096 Beta virt. eigenvalues -- 3.82897 3.84361 3.84954 3.87126 3.87545 Beta virt. eigenvalues -- 3.88451 3.89738 3.91953 3.92185 3.94337 Beta virt. eigenvalues -- 3.94409 3.95541 3.96715 3.99139 4.00313 Beta virt. eigenvalues -- 4.01335 4.02108 4.03553 4.03813 4.05813 Beta virt. eigenvalues -- 4.06527 4.07381 4.07633 4.09538 4.10268 Beta virt. eigenvalues -- 4.12044 4.12899 4.14748 4.15686 4.16621 Beta virt. eigenvalues -- 4.19440 4.20465 4.21320 4.22403 4.23034 Beta virt. eigenvalues -- 4.24405 4.25785 4.27606 4.28268 4.30787 Beta virt. eigenvalues -- 4.31557 4.33005 4.33341 4.34513 4.36880 Beta virt. eigenvalues -- 4.39595 4.40865 4.41293 4.42981 4.43536 Beta virt. eigenvalues -- 4.44859 4.45524 4.48416 4.49413 4.51785 Beta virt. eigenvalues -- 4.52332 4.53080 4.54146 4.55431 4.57047 Beta virt. eigenvalues -- 4.58207 4.59597 4.60125 4.61524 4.62474 Beta virt. eigenvalues -- 4.63581 4.63870 4.66031 4.67351 4.70596 Beta virt. eigenvalues -- 4.72267 4.73130 4.73903 4.75447 4.76009 Beta virt. eigenvalues -- 4.78366 4.79320 4.81640 4.82615 4.85075 Beta virt. eigenvalues -- 4.86648 4.87686 4.88169 4.89112 4.91001 Beta virt. eigenvalues -- 4.93549 4.93961 4.96340 4.98297 4.99773 Beta virt. eigenvalues -- 5.01306 5.01937 5.04297 5.06431 5.08289 Beta virt. eigenvalues -- 5.08602 5.10491 5.11018 5.11907 5.13329 Beta virt. eigenvalues -- 5.13886 5.14741 5.16058 5.18018 5.19402 Beta virt. eigenvalues -- 5.21266 5.22691 5.24413 5.25367 5.27412 Beta virt. eigenvalues -- 5.28119 5.29699 5.31553 5.33042 5.34301 Beta virt. eigenvalues -- 5.35663 5.36415 5.37779 5.38457 5.39377 Beta virt. eigenvalues -- 5.40856 5.44949 5.45477 5.47274 5.50034 Beta virt. eigenvalues -- 5.51478 5.55277 5.56917 5.59015 5.59680 Beta virt. eigenvalues -- 5.63246 5.65903 5.66774 5.67636 5.70496 Beta virt. eigenvalues -- 5.75353 5.78988 5.80138 5.82767 5.84892 Beta virt. eigenvalues -- 5.86147 5.89513 5.90715 5.92939 5.93390 Beta virt. eigenvalues -- 5.96114 5.97685 5.98931 6.02584 6.04508 Beta virt. eigenvalues -- 6.07442 6.10496 6.13985 6.20063 6.21136 Beta virt. eigenvalues -- 6.23210 6.24122 6.34021 6.37067 6.43073 Beta virt. eigenvalues -- 6.47237 6.48261 6.51079 6.56365 6.57822 Beta virt. eigenvalues -- 6.59826 6.61187 6.62141 6.65032 6.66024 Beta virt. eigenvalues -- 6.67739 6.70310 6.74271 6.77366 6.77926 Beta virt. eigenvalues -- 6.80036 6.80625 6.85937 6.95903 6.97230 Beta virt. eigenvalues -- 7.03322 7.04689 7.14460 7.15146 7.15698 Beta virt. eigenvalues -- 7.21014 7.22806 7.26872 7.32036 7.39203 Beta virt. eigenvalues -- 7.44090 7.52409 7.64722 7.74568 7.91502 Beta virt. eigenvalues -- 7.94647 8.26435 8.31339 12.95560 14.33477 Beta virt. eigenvalues -- 16.45714 17.06955 17.36211 17.55190 17.95318 Beta virt. eigenvalues -- 18.12495 19.21249 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.420364 0.472433 0.013736 -0.009837 -0.068099 -0.044004 2 C 0.472433 6.940372 0.441557 0.413441 -0.645362 0.042410 3 H 0.013736 0.441557 0.366291 -0.011898 -0.094234 0.012818 4 H -0.009837 0.413441 -0.011898 0.404029 -0.017058 -0.006501 5 C -0.068099 -0.645362 -0.094234 -0.017058 5.992931 -0.383396 6 C -0.044004 0.042410 0.012818 -0.006501 -0.383396 6.413136 7 H -0.007636 -0.013017 -0.007302 0.001968 0.021925 0.242098 8 H -0.038019 -0.125321 -0.009467 -0.004471 -0.011148 0.376733 9 C 0.010052 0.005111 0.003912 0.002734 0.017163 0.014663 10 H 0.002572 0.017236 0.001212 0.000049 -0.031316 0.003303 11 H 0.001571 -0.002525 0.001987 -0.000750 -0.020722 -0.106466 12 C 0.000347 -0.028878 -0.000278 -0.000959 -0.067753 -0.004692 13 H 0.000014 -0.000264 -0.000202 0.000032 0.009591 0.046414 14 H 0.000487 0.000773 0.000187 -0.000074 -0.018221 -0.027877 15 C 0.001300 -0.048130 -0.011766 -0.018459 -0.125822 -0.092257 16 H -0.003389 -0.033593 -0.003351 -0.000213 0.028011 -0.016746 17 H 0.000295 0.011381 -0.001686 -0.000922 -0.062956 -0.049385 18 H -0.000541 -0.013374 0.000578 -0.007505 -0.064148 0.021689 19 O 0.022856 0.015991 0.006200 -0.003022 -0.680954 0.297716 20 H -0.007860 -0.055719 -0.002792 0.000135 0.085216 -0.032976 21 O 0.000136 0.000313 0.000197 -0.000088 -0.005556 -0.029366 22 O 0.000036 -0.000559 0.000004 -0.000034 0.000564 -0.008105 7 8 9 10 11 12 1 H -0.007636 -0.038019 0.010052 0.002572 0.001571 0.000347 2 C -0.013017 -0.125321 0.005111 0.017236 -0.002525 -0.028878 3 H -0.007302 -0.009467 0.003912 0.001212 0.001987 -0.000278 4 H 0.001968 -0.004471 0.002734 0.000049 -0.000750 -0.000959 5 C 0.021925 -0.011148 0.017163 -0.031316 -0.020722 -0.067753 6 C 0.242098 0.376733 0.014663 0.003303 -0.106466 -0.004692 7 H 0.560576 0.020583 -0.050249 0.001008 -0.047995 -0.020954 8 H 0.020583 0.581869 -0.113072 -0.024800 -0.035732 0.031877 9 C -0.050249 -0.113072 5.960852 0.475128 0.438192 -0.228699 10 H 0.001008 -0.024800 0.475128 0.436014 -0.016933 -0.086658 11 H -0.047995 -0.035732 0.438192 -0.016933 0.690209 -0.074353 12 C -0.020954 0.031877 -0.228699 -0.086658 -0.074353 6.223039 13 H 0.005168 0.021547 -0.139768 0.003322 -0.117370 0.374259 14 H -0.016232 -0.034735 0.051892 -0.006101 0.068999 0.307727 15 C -0.003014 0.033359 -0.039082 -0.008958 -0.019191 0.004835 16 H -0.004048 0.006346 -0.005088 -0.000964 -0.002073 0.001093 17 H 0.010655 0.003028 -0.003380 -0.002683 -0.011791 -0.001953 18 H -0.003110 0.002662 0.003629 0.000630 0.002248 0.001198 19 O -0.001005 -0.016245 0.000203 0.011042 0.003371 0.004164 20 H -0.000816 0.015876 0.009901 -0.018369 -0.003772 -0.001703 21 O -0.030868 -0.024242 0.012032 0.005051 0.009792 0.027768 22 O 0.004996 0.000810 -0.013741 -0.003404 -0.005356 -0.121003 13 14 15 16 17 18 1 H 0.000014 0.000487 0.001300 -0.003389 0.000295 -0.000541 2 C -0.000264 0.000773 -0.048130 -0.033593 0.011381 -0.013374 3 H -0.000202 0.000187 -0.011766 -0.003351 -0.001686 0.000578 4 H 0.000032 -0.000074 -0.018459 -0.000213 -0.000922 -0.007505 5 C 0.009591 -0.018221 -0.125822 0.028011 -0.062956 -0.064148 6 C 0.046414 -0.027877 -0.092257 -0.016746 -0.049385 0.021689 7 H 0.005168 -0.016232 -0.003014 -0.004048 0.010655 -0.003110 8 H 0.021547 -0.034735 0.033359 0.006346 0.003028 0.002662 9 C -0.139768 0.051892 -0.039082 -0.005088 -0.003380 0.003629 10 H 0.003322 -0.006101 -0.008958 -0.000964 -0.002683 0.000630 11 H -0.117370 0.068999 -0.019191 -0.002073 -0.011791 0.002248 12 C 0.374259 0.307727 0.004835 0.001093 -0.001953 0.001198 13 H 0.681670 -0.212743 0.002956 -0.000186 0.001677 0.000197 14 H -0.212743 0.604103 -0.001611 0.000212 -0.000955 -0.000237 15 C 0.002956 -0.001611 6.365325 0.407253 0.387831 0.451697 16 H -0.000186 0.000212 0.407253 0.357580 0.002941 -0.006545 17 H 0.001677 -0.000955 0.387831 0.002941 0.400193 -0.017006 18 H 0.000197 -0.000237 0.451697 -0.006545 -0.017006 0.410505 19 O 0.001066 0.000434 0.039801 -0.001874 0.002186 -0.003291 20 H 0.000109 -0.000486 0.020521 -0.002056 0.020229 -0.001014 21 O 0.006011 0.020073 -0.001607 -0.000603 -0.000099 -0.000050 22 O 0.038447 0.039232 0.000150 0.000276 0.000108 -0.000007 19 20 21 22 1 H 0.022856 -0.007860 0.000136 0.000036 2 C 0.015991 -0.055719 0.000313 -0.000559 3 H 0.006200 -0.002792 0.000197 0.000004 4 H -0.003022 0.000135 -0.000088 -0.000034 5 C -0.680954 0.085216 -0.005556 0.000564 6 C 0.297716 -0.032976 -0.029366 -0.008105 7 H -0.001005 -0.000816 -0.030868 0.004996 8 H -0.016245 0.015876 -0.024242 0.000810 9 C 0.000203 0.009901 0.012032 -0.013741 10 H 0.011042 -0.018369 0.005051 -0.003404 11 H 0.003371 -0.003772 0.009792 -0.005356 12 C 0.004164 -0.001703 0.027768 -0.121003 13 H 0.001066 0.000109 0.006011 0.038447 14 H 0.000434 -0.000486 0.020073 0.039232 15 C 0.039801 0.020521 -0.001607 0.000150 16 H -0.001874 -0.002056 -0.000603 0.000276 17 H 0.002186 0.020229 -0.000099 0.000108 18 H -0.003291 -0.001014 -0.000050 -0.000007 19 O 9.082304 0.112731 -0.000851 0.000004 20 H 0.112731 0.716468 -0.000091 0.000052 21 O -0.000851 -0.000091 8.378612 -0.239440 22 O 0.000004 0.000052 -0.239440 8.688658 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.002339 0.000381 -0.000509 -0.002010 -0.000794 -0.000136 2 C 0.000381 0.001837 0.000012 -0.001234 -0.003542 0.002180 3 H -0.000509 0.000012 0.000132 0.000210 0.000327 -0.000051 4 H -0.002010 -0.001234 0.000210 0.002005 0.001810 -0.000169 5 C -0.000794 -0.003542 0.000327 0.001810 0.015931 -0.010283 6 C -0.000136 0.002180 -0.000051 -0.000169 -0.010283 -0.005056 7 H -0.000723 -0.001916 0.000314 0.000183 0.004414 -0.004293 8 H 0.001800 0.001126 0.000054 -0.000158 -0.000093 -0.000516 9 C -0.002485 0.000341 -0.000093 0.001308 0.004266 0.004707 10 H -0.000305 -0.000995 0.000007 0.000022 -0.000714 -0.000916 11 H -0.000261 -0.000083 -0.000064 0.000156 -0.003472 0.012943 12 C -0.000389 -0.000702 0.000024 0.000095 0.000679 -0.003218 13 H -0.000005 0.000099 0.000044 0.000012 0.000028 -0.007288 14 H 0.000087 0.000002 -0.000050 -0.000027 -0.000245 0.004949 15 C 0.002029 0.001118 -0.000182 -0.001643 -0.007612 0.000405 16 H 0.000053 -0.000043 0.000088 0.000032 0.000359 0.000121 17 H 0.000149 0.000129 0.000074 -0.000009 0.002179 -0.000509 18 H -0.000087 0.000055 -0.000165 -0.000127 -0.001698 0.000413 19 O 0.000787 0.000546 -0.000065 -0.000545 -0.002239 0.000880 20 H -0.000060 0.000089 0.000026 0.000065 0.000817 -0.000696 21 O 0.000145 0.000864 -0.000102 0.000004 0.000135 0.008885 22 O -0.000042 -0.000208 -0.000011 -0.000002 0.000329 -0.002181 7 8 9 10 11 12 1 H -0.000723 0.001800 -0.002485 -0.000305 -0.000261 -0.000389 2 C -0.001916 0.001126 0.000341 -0.000995 -0.000083 -0.000702 3 H 0.000314 0.000054 -0.000093 0.000007 -0.000064 0.000024 4 H 0.000183 -0.000158 0.001308 0.000022 0.000156 0.000095 5 C 0.004414 -0.000093 0.004266 -0.000714 -0.003472 0.000679 6 C -0.004293 -0.000516 0.004707 -0.000916 0.012943 -0.003218 7 H 0.008111 -0.003311 -0.001646 0.002658 0.001332 0.002060 8 H -0.003311 -0.008762 0.008775 0.001912 0.001487 -0.001149 9 C -0.001646 0.008775 0.024298 -0.005665 -0.009968 -0.017048 10 H 0.002658 0.001912 -0.005665 0.016812 0.001940 -0.010535 11 H 0.001332 0.001487 -0.009968 0.001940 0.004501 -0.011229 12 C 0.002060 -0.001149 -0.017048 -0.010535 -0.011229 -0.000096 13 H -0.001164 -0.002609 -0.008234 -0.008228 0.000508 0.030854 14 H 0.001236 0.001894 -0.002625 0.003815 0.000487 -0.009586 15 C -0.003677 -0.000891 0.002031 -0.001105 0.001155 0.000273 16 H -0.000294 -0.000286 0.000534 0.000197 0.000126 -0.000164 17 H -0.000007 -0.000467 0.000834 0.000307 0.000685 0.000014 18 H 0.000132 0.000322 -0.001344 -0.000299 -0.000460 0.000068 19 O -0.000916 -0.000100 -0.000469 -0.000970 0.000724 -0.000177 20 H 0.000029 -0.000271 0.000957 0.000088 -0.000235 -0.000027 21 O -0.003432 0.000354 0.011772 0.001210 -0.000763 0.001662 22 O 0.001011 0.001134 -0.002103 -0.000384 -0.000375 -0.004071 13 14 15 16 17 18 1 H -0.000005 0.000087 0.002029 0.000053 0.000149 -0.000087 2 C 0.000099 0.000002 0.001118 -0.000043 0.000129 0.000055 3 H 0.000044 -0.000050 -0.000182 0.000088 0.000074 -0.000165 4 H 0.000012 -0.000027 -0.001643 0.000032 -0.000009 -0.000127 5 C 0.000028 -0.000245 -0.007612 0.000359 0.002179 -0.001698 6 C -0.007288 0.004949 0.000405 0.000121 -0.000509 0.000413 7 H -0.001164 0.001236 -0.003677 -0.000294 -0.000007 0.000132 8 H -0.002609 0.001894 -0.000891 -0.000286 -0.000467 0.000322 9 C -0.008234 -0.002625 0.002031 0.000534 0.000834 -0.001344 10 H -0.008228 0.003815 -0.001105 0.000197 0.000307 -0.000299 11 H 0.000508 0.000487 0.001155 0.000126 0.000685 -0.000460 12 C 0.030854 -0.009586 0.000273 -0.000164 0.000014 0.000068 13 H 0.025737 -0.007773 -0.000568 -0.000084 -0.000134 0.000019 14 H -0.007773 0.020207 0.000685 0.000027 0.000089 0.000006 15 C -0.000568 0.000685 0.006498 -0.000063 -0.002840 0.002347 16 H -0.000084 0.000027 -0.000063 -0.000667 -0.000857 0.000965 17 H -0.000134 0.000089 -0.002840 -0.000857 -0.000501 0.001415 18 H 0.000019 0.000006 0.002347 0.000965 0.001415 -0.002203 19 O -0.000144 0.000230 0.001586 -0.000088 -0.000355 0.000415 20 H -0.000052 -0.000010 -0.000297 -0.000058 -0.000199 0.000197 21 O -0.020549 -0.010187 0.000388 0.000081 -0.000024 -0.000027 22 O 0.009910 0.005239 0.000041 0.000007 0.000050 0.000002 19 20 21 22 1 H 0.000787 -0.000060 0.000145 -0.000042 2 C 0.000546 0.000089 0.000864 -0.000208 3 H -0.000065 0.000026 -0.000102 -0.000011 4 H -0.000545 0.000065 0.000004 -0.000002 5 C -0.002239 0.000817 0.000135 0.000329 6 C 0.000880 -0.000696 0.008885 -0.002181 7 H -0.000916 0.000029 -0.003432 0.001011 8 H -0.000100 -0.000271 0.000354 0.001134 9 C -0.000469 0.000957 0.011772 -0.002103 10 H -0.000970 0.000088 0.001210 -0.000384 11 H 0.000724 -0.000235 -0.000763 -0.000375 12 C -0.000177 -0.000027 0.001662 -0.004071 13 H -0.000144 -0.000052 -0.020549 0.009910 14 H 0.000230 -0.000010 -0.010187 0.005239 15 C 0.001586 -0.000297 0.000388 0.000041 16 H -0.000088 -0.000058 0.000081 0.000007 17 H -0.000355 -0.000199 -0.000024 0.000050 18 H 0.000415 0.000197 -0.000027 0.000002 19 O 0.001334 -0.000498 0.000102 -0.000010 20 H -0.000498 0.000208 0.000030 -0.000005 21 O 0.000102 0.000030 0.436866 -0.147871 22 O -0.000010 -0.000005 -0.147871 0.856825 Mulliken charges and spin densities: 1 2 1 H 0.233188 -0.000036 2 C -1.394276 0.000057 3 H 0.294296 0.000020 4 H 0.259403 -0.000024 5 C 2.141343 0.000583 6 C -0.669207 0.000173 7 H 0.337269 0.000100 8 H 0.342565 0.000243 9 C -0.412384 0.008143 10 H 0.243619 -0.001148 11 H 0.248660 -0.000868 12 C -0.338423 -0.022661 13 H 0.278054 0.010378 14 H 0.225153 0.008449 15 C -1.345134 -0.000321 16 H 0.277016 -0.000013 17 H 0.312292 0.000024 18 H 0.221795 -0.000055 19 O -0.892828 0.000029 20 H 0.146415 0.000098 21 O -0.127125 0.279543 22 O -0.381690 0.717286 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.607389 0.000018 5 C 2.141343 0.000583 6 C 0.010627 0.000516 9 C 0.079894 0.006127 12 C 0.164783 -0.003834 15 C -0.534031 -0.000366 19 O -0.746413 0.000127 21 O -0.127125 0.279543 22 O -0.381690 0.717286 Electronic spatial extent (au): = 1854.7832 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5154 Y= 1.5393 Z= 0.7088 Tot= 2.2733 Quadrupole moment (field-independent basis, Debye-Ang): XX= -71.0306 YY= -53.2612 ZZ= -56.2999 XY= -6.8986 XZ= 4.8047 YZ= 2.1475 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.8334 YY= 6.9360 ZZ= 3.8973 XY= -6.8986 XZ= 4.8047 YZ= 2.1475 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 25.0582 YYY= 10.1990 ZZZ= -2.2021 XYY= -2.5882 XXY= 11.5643 XXZ= 5.8617 XZZ= -8.7113 YZZ= -1.2337 YYZ= 2.3659 XYZ= 3.1376 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1997.3057 YYYY= -279.2010 ZZZZ= -254.1731 XXXY= -54.3429 XXXZ= 18.4135 YYYX= 30.3980 YYYZ= -3.6193 ZZZX= -5.9900 ZZZY= 0.4201 XXYY= -347.3930 XXZZ= -342.7961 YYZZ= -95.3335 XXYZ= 15.8307 YYXZ= 4.4737 ZZXY= 1.9875 N-N= 4.780857419974D+02 E-N=-2.035973848400D+03 KE= 4.590185555059D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.00430 0.00154 0.00144 2 C(13) -0.00001 -0.01371 -0.00489 -0.00457 3 H(1) 0.00000 0.00127 0.00045 0.00042 4 H(1) 0.00000 -0.00569 -0.00203 -0.00190 5 C(13) 0.00008 0.08491 0.03030 0.02832 6 C(13) -0.00011 -0.12706 -0.04534 -0.04238 7 H(1) 0.00018 0.79389 0.28328 0.26481 8 H(1) 0.00002 0.09163 0.03269 0.03056 9 C(13) -0.00098 -1.09865 -0.39203 -0.36647 10 H(1) -0.00039 -1.76557 -0.63000 -0.58893 11 H(1) -0.00010 -0.46669 -0.16653 -0.15567 12 C(13) -0.01025 -11.52252 -4.11152 -3.84350 13 H(1) 0.00495 22.10547 7.88778 7.37359 14 H(1) 0.00442 19.76646 7.05316 6.59338 15 C(13) 0.00000 -0.00450 -0.00160 -0.00150 16 H(1) 0.00000 0.00128 0.00046 0.00043 17 H(1) 0.00000 0.00206 0.00074 0.00069 18 H(1) 0.00000 -0.00688 -0.00245 -0.00229 19 O(17) 0.00001 -0.00727 -0.00259 -0.00243 20 H(1) 0.00000 -0.00145 -0.00052 -0.00048 21 O(17) 0.03908 -23.69224 -8.45398 -7.90288 22 O(17) 0.03817 -23.13591 -8.25547 -7.71731 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001050 -0.000608 -0.000442 2 Atom 0.001271 -0.000638 -0.000633 3 Atom 0.001265 -0.000544 -0.000721 4 Atom 0.000817 -0.000409 -0.000408 5 Atom 0.002254 -0.001142 -0.001112 6 Atom 0.005513 -0.002883 -0.002630 7 Atom 0.007832 -0.003537 -0.004295 8 Atom 0.003496 -0.002499 -0.000997 9 Atom 0.004292 -0.000746 -0.003546 10 Atom 0.001809 0.000318 -0.002127 11 Atom 0.004416 -0.001109 -0.003307 12 Atom 0.001662 0.005019 -0.006681 13 Atom -0.005660 0.014325 -0.008665 14 Atom -0.000906 -0.002148 0.003053 15 Atom 0.001523 -0.000832 -0.000691 16 Atom 0.001536 -0.000940 -0.000596 17 Atom 0.001382 -0.000775 -0.000607 18 Atom 0.000892 -0.000485 -0.000407 19 Atom 0.001288 -0.000541 -0.000746 20 Atom 0.001006 -0.000325 -0.000681 21 Atom -0.572866 0.126668 0.446198 22 Atom -1.050829 0.201450 0.849379 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000190 -0.000546 0.000068 2 Atom -0.000230 -0.000258 0.000026 3 Atom -0.000614 -0.000154 0.000055 4 Atom -0.000107 -0.000099 0.000010 5 Atom 0.000274 -0.000043 0.000006 6 Atom 0.001519 -0.001733 -0.000790 7 Atom -0.002513 -0.000408 0.000125 8 Atom 0.000428 -0.002703 -0.000207 9 Atom 0.005742 -0.001077 -0.000246 10 Atom 0.003319 -0.000796 -0.000445 11 Atom 0.005083 0.002905 0.001904 12 Atom 0.011931 -0.003989 -0.008784 13 Atom 0.007689 -0.000338 -0.004259 14 Atom 0.007304 -0.008731 -0.010148 15 Atom 0.000207 0.000614 0.000066 16 Atom -0.000253 0.000940 -0.000086 17 Atom 0.000625 0.000875 0.000256 18 Atom 0.000114 0.000341 0.000032 19 Atom 0.000924 -0.000266 -0.000081 20 Atom 0.000777 -0.000076 -0.000028 21 Atom -0.463414 -0.593203 1.039028 22 Atom -0.921382 -1.077654 2.005303 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0006 -0.338 -0.120 -0.113 -0.0323 0.9087 -0.4162 1 H(1) Bbb -0.0006 -0.330 -0.118 -0.110 0.3261 0.4032 0.8550 Bcc 0.0013 0.667 0.238 0.223 0.9448 -0.1081 -0.3094 Baa -0.0007 -0.090 -0.032 -0.030 0.1749 0.6033 0.7781 2 C(13) Bbb -0.0007 -0.089 -0.032 -0.030 0.0117 0.7889 -0.6144 Bcc 0.0013 0.179 0.064 0.060 0.9845 -0.1166 -0.1309 Baa -0.0007 -0.395 -0.141 -0.132 -0.1527 -0.6794 0.7177 3 H(1) Bbb -0.0007 -0.387 -0.138 -0.129 0.2611 0.6726 0.6924 Bcc 0.0015 0.782 0.279 0.261 0.9532 -0.2931 -0.0747 Baa -0.0004 -0.224 -0.080 -0.075 0.0273 0.8305 -0.5564 4 H(1) Bbb -0.0004 -0.222 -0.079 -0.074 0.1140 0.5504 0.8271 Bcc 0.0008 0.445 0.159 0.148 0.9931 -0.0860 -0.0796 Baa -0.0012 -0.156 -0.056 -0.052 -0.0809 0.9823 -0.1691 5 C(13) Bbb -0.0011 -0.149 -0.053 -0.050 -0.0013 0.1696 0.9855 Bcc 0.0023 0.305 0.109 0.102 0.9967 0.0799 -0.0124 Baa -0.0036 -0.477 -0.170 -0.159 -0.0054 0.7658 0.6431 6 C(13) Bbb -0.0026 -0.350 -0.125 -0.117 0.2729 -0.6175 0.7377 Bcc 0.0062 0.828 0.295 0.276 0.9620 0.1795 -0.2057 Baa -0.0043 -2.302 -0.822 -0.768 0.0010 -0.1558 0.9878 7 H(1) Bbb -0.0041 -2.167 -0.773 -0.723 0.2093 0.9659 0.1522 Bcc 0.0084 4.470 1.595 1.491 0.9778 -0.2066 -0.0335 Baa -0.0025 -1.350 -0.482 -0.450 -0.0497 0.9976 0.0472 8 H(1) Bbb -0.0023 -1.209 -0.431 -0.403 0.4259 -0.0216 0.9045 Bcc 0.0048 2.559 0.913 0.853 0.9034 0.0651 -0.4239 Baa -0.0046 -0.623 -0.222 -0.208 -0.5354 0.7666 -0.3544 9 C(13) Bbb -0.0035 -0.469 -0.167 -0.156 -0.1245 0.3434 0.9309 Bcc 0.0081 1.092 0.390 0.364 0.8354 0.5425 -0.0885 Baa -0.0024 -1.306 -0.466 -0.436 0.5618 -0.5789 0.5910 10 H(1) Bbb -0.0021 -1.141 -0.407 -0.380 -0.2877 0.5330 0.7957 Bcc 0.0046 2.447 0.873 0.816 0.7756 0.6171 -0.1329 Baa -0.0044 -2.351 -0.839 -0.784 0.0254 -0.5288 0.8484 11 H(1) Bbb -0.0041 -2.164 -0.772 -0.722 -0.5680 0.6908 0.4475 Bcc 0.0085 4.515 1.611 1.506 0.8227 0.4932 0.2828 Baa -0.0121 -1.618 -0.577 -0.540 -0.2985 0.5932 0.7477 12 C(13) Bbb -0.0067 -0.903 -0.322 -0.301 0.7507 -0.3379 0.5677 Bcc 0.0188 2.521 0.899 0.841 0.5894 0.7307 -0.3444 Baa -0.0100 -5.314 -1.896 -1.773 -0.4556 0.2917 0.8410 13 H(1) Bbb -0.0076 -4.074 -1.454 -1.359 0.8337 -0.1914 0.5180 Bcc 0.0176 9.388 3.350 3.131 0.3121 0.9371 -0.1560 Baa -0.0101 -5.379 -1.919 -1.794 -0.1368 0.8258 0.5471 14 H(1) Bbb -0.0078 -4.138 -1.476 -1.380 0.8438 -0.1922 0.5011 Bcc 0.0178 9.517 3.396 3.174 -0.5190 -0.5302 0.6705 Baa -0.0009 -0.116 -0.041 -0.039 0.1176 0.7090 -0.6954 15 C(13) Bbb -0.0008 -0.113 -0.040 -0.038 -0.2366 0.7001 0.6737 Bcc 0.0017 0.228 0.081 0.076 0.9645 0.0853 0.2501 Baa -0.0010 -0.518 -0.185 -0.173 0.2381 0.8870 -0.3958 16 H(1) Bbb -0.0009 -0.505 -0.180 -0.169 -0.2751 0.4524 0.8483 Bcc 0.0019 1.023 0.365 0.341 0.9315 -0.0931 0.3517 Baa -0.0010 -0.512 -0.183 -0.171 0.0344 0.7673 -0.6404 17 H(1) Bbb -0.0009 -0.493 -0.176 -0.164 -0.4214 0.5922 0.6869 Bcc 0.0019 1.005 0.359 0.335 0.9062 0.2463 0.3437 Baa -0.0005 -0.265 -0.095 -0.088 0.0652 0.8368 -0.5436 18 H(1) Bbb -0.0005 -0.261 -0.093 -0.087 -0.2435 0.5417 0.8046 Bcc 0.0010 0.526 0.188 0.175 0.9677 0.0799 0.2390 Baa -0.0009 0.067 0.024 0.022 -0.3962 0.9017 -0.1733 19 O(17) Bbb -0.0008 0.056 0.020 0.019 0.0353 0.2036 0.9784 Bcc 0.0017 -0.123 -0.044 -0.041 0.9175 0.3815 -0.1124 Baa -0.0007 -0.368 -0.131 -0.123 0.3075 -0.5985 0.7398 20 H(1) Bbb -0.0007 -0.361 -0.129 -0.120 -0.2853 0.6837 0.6717 Bcc 0.0014 0.729 0.260 0.243 0.9078 0.4176 -0.0395 Baa -0.8464 61.245 21.854 20.429 0.8777 -0.0854 0.4715 21 O(17) Bbb -0.7518 54.398 19.411 18.145 0.3499 0.7865 -0.5089 Bcc 1.5982 -115.643 -41.264 -38.574 -0.3273 0.6116 0.7202 Baa -1.5416 111.548 39.803 37.208 0.9422 0.2703 0.1980 22 O(17) Bbb -1.5057 108.949 38.876 36.342 -0.0731 0.7426 -0.6658 Bcc 3.0473 -220.497 -78.679 -73.550 -0.3270 0.6128 0.7194 --------------------------------------------------------------------------------- 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 0.000015852 -0.000171870 0.003118512 2 6 0.001205749 -0.001121099 0.000858364 3 1 -0.000640937 -0.002974438 -0.000706908 4 1 0.003078604 -0.000026578 -0.000270784 5 6 -0.001312638 -0.004359347 -0.001656343 6 6 -0.000295063 -0.000727714 0.000478879 7 1 -0.001225392 -0.002573563 -0.000950834 8 1 -0.000247561 -0.000371860 0.003018077 9 6 -0.000307220 0.000459894 -0.000391587 10 1 0.000830744 0.003018765 0.001098595 11 1 -0.000140869 0.000709552 -0.003114080 12 6 0.002086278 0.005246327 0.002923717 13 1 -0.002214983 0.002315144 -0.000617706 14 1 -0.000825106 -0.000451323 0.002850613 15 6 0.000570741 0.000320647 -0.001455099 16 1 -0.000824539 -0.002445707 -0.001995948 17 1 -0.001080314 0.002058728 -0.001992053 18 1 0.002957829 0.000192458 -0.001163560 19 8 0.005316428 0.000632436 0.007820476 20 1 -0.001643879 0.007419077 -0.004118633 21 8 0.014502001 -0.002312880 -0.008523698 22 8 -0.019805727 -0.004836650 0.004790002 ------------------------------------------------------------------- Cartesian Forces: Max 0.019805727 RMS 0.004047240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020893427 RMS 0.003138391 Search for a local minimum. Step number 1 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00289 0.00299 0.00350 0.00494 Eigenvalues --- 0.00821 0.01098 0.03192 0.03495 0.04287 Eigenvalues --- 0.04717 0.04825 0.05318 0.05405 0.05424 Eigenvalues --- 0.05551 0.05568 0.05661 0.05689 0.06784 Eigenvalues --- 0.08483 0.08777 0.11362 0.12291 0.12533 Eigenvalues --- 0.13557 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16132 0.16354 Eigenvalues --- 0.21940 0.21988 0.21992 0.25000 0.27830 Eigenvalues --- 0.28869 0.28938 0.29291 0.30313 0.33930 Eigenvalues --- 0.33955 0.34053 0.34070 0.34075 0.34209 Eigenvalues --- 0.34263 0.34316 0.34318 0.34325 0.34365 Eigenvalues --- 0.34373 0.36243 0.38918 0.54189 0.61308 RFO step: Lambda=-2.71111374D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02859950 RMS(Int)= 0.00007389 Iteration 2 RMS(Cart)= 0.00010971 RMS(Int)= 0.00000887 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000887 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06800 -0.00309 0.00000 -0.00894 -0.00894 2.05906 R2 2.06889 -0.00308 0.00000 -0.00892 -0.00892 2.05996 R3 2.06719 -0.00305 0.00000 -0.00881 -0.00881 2.05838 R4 2.89399 -0.00636 0.00000 -0.02151 -0.02151 2.87249 R5 2.92512 -0.00771 0.00000 -0.02745 -0.02745 2.89767 R6 2.90277 -0.00678 0.00000 -0.02327 -0.02327 2.87950 R7 2.73050 -0.00959 0.00000 -0.02446 -0.02446 2.70603 R8 2.07211 -0.00299 0.00000 -0.00871 -0.00871 2.06341 R9 2.07406 -0.00305 0.00000 -0.00891 -0.00891 2.06516 R10 2.90133 -0.00688 0.00000 -0.02356 -0.02356 2.87777 R11 2.07449 -0.00330 0.00000 -0.00965 -0.00965 2.06484 R12 2.07241 -0.00317 0.00000 -0.00923 -0.00923 2.06318 R13 2.87343 -0.00637 0.00000 -0.02082 -0.02082 2.85261 R14 2.06704 -0.00323 0.00000 -0.00932 -0.00932 2.05773 R15 2.06785 -0.00295 0.00000 -0.00851 -0.00851 2.05934 R16 2.77003 -0.00946 0.00000 -0.02591 -0.02591 2.74412 R17 2.06978 -0.00318 0.00000 -0.00923 -0.00923 2.06055 R18 2.07203 -0.00296 0.00000 -0.00862 -0.00862 2.06341 R19 2.06796 -0.00313 0.00000 -0.00905 -0.00905 2.05891 R20 1.82560 -0.00857 0.00000 -0.01573 -0.01573 1.80986 R21 2.49920 -0.02089 0.00000 -0.03393 -0.03393 2.46527 A1 1.89448 0.00045 0.00000 0.00244 0.00244 1.89692 A2 1.88800 0.00053 0.00000 0.00421 0.00421 1.89221 A3 1.92357 -0.00037 0.00000 -0.00197 -0.00197 1.92160 A4 1.89758 0.00047 0.00000 0.00228 0.00228 1.89986 A5 1.93486 -0.00058 0.00000 -0.00407 -0.00408 1.93078 A6 1.92433 -0.00045 0.00000 -0.00257 -0.00257 1.92176 A7 1.90841 0.00002 0.00000 -0.00044 -0.00045 1.90796 A8 1.92743 0.00014 0.00000 0.00051 0.00049 1.92792 A9 1.82945 0.00035 0.00000 0.00733 0.00733 1.83678 A10 1.96026 -0.00050 0.00000 -0.00695 -0.00696 1.95330 A11 1.91859 0.00005 0.00000 0.00022 0.00021 1.91881 A12 1.91523 0.00001 0.00000 0.00032 0.00030 1.91554 A13 1.89520 0.00071 0.00000 0.00018 0.00015 1.89535 A14 1.87366 0.00091 0.00000 0.00442 0.00443 1.87809 A15 2.02007 -0.00293 0.00000 -0.01479 -0.01481 2.00527 A16 1.86568 -0.00033 0.00000 0.00424 0.00422 1.86990 A17 1.90931 0.00094 0.00000 0.00261 0.00257 1.91187 A18 1.89381 0.00086 0.00000 0.00476 0.00477 1.89858 A19 1.91806 0.00030 0.00000 0.00027 0.00028 1.91833 A20 1.94338 0.00028 0.00000 -0.00105 -0.00105 1.94233 A21 1.97948 -0.00178 0.00000 -0.00919 -0.00920 1.97028 A22 1.86754 -0.00012 0.00000 0.00380 0.00378 1.87132 A23 1.85896 0.00071 0.00000 0.00414 0.00413 1.86309 A24 1.89126 0.00072 0.00000 0.00300 0.00297 1.89423 A25 1.96318 -0.00012 0.00000 -0.00134 -0.00133 1.96185 A26 1.96917 -0.00033 0.00000 -0.00392 -0.00393 1.96525 A27 1.88224 -0.00089 0.00000 -0.00449 -0.00450 1.87774 A28 1.91120 0.00031 0.00000 0.00384 0.00383 1.91503 A29 1.86372 0.00059 0.00000 0.00429 0.00429 1.86800 A30 1.86859 0.00051 0.00000 0.00210 0.00208 1.87067 A31 1.93824 -0.00072 0.00000 -0.00441 -0.00442 1.93382 A32 1.95186 -0.00084 0.00000 -0.00545 -0.00546 1.94640 A33 1.91980 -0.00048 0.00000 -0.00265 -0.00265 1.91715 A34 1.87693 0.00077 0.00000 0.00421 0.00420 1.88113 A35 1.89151 0.00068 0.00000 0.00473 0.00472 1.89624 A36 1.88340 0.00069 0.00000 0.00424 0.00423 1.88764 A37 1.90692 -0.00208 0.00000 -0.01278 -0.01278 1.89414 A38 1.94982 -0.00359 0.00000 -0.01421 -0.01421 1.93561 D1 1.04815 0.00020 0.00000 0.00462 0.00462 1.05277 D2 -3.06959 -0.00032 0.00000 -0.00412 -0.00413 -3.07372 D3 -1.00801 -0.00005 0.00000 0.00064 0.00064 -1.00737 D4 -1.04972 0.00026 0.00000 0.00549 0.00549 -1.04422 D5 1.11573 -0.00027 0.00000 -0.00325 -0.00326 1.11247 D6 -3.10588 0.00000 0.00000 0.00151 0.00151 -3.10437 D7 3.13123 0.00034 0.00000 0.00698 0.00698 3.13820 D8 -0.98651 -0.00018 0.00000 -0.00177 -0.00177 -0.98829 D9 1.07506 0.00009 0.00000 0.00299 0.00299 1.07806 D10 1.09588 -0.00001 0.00000 -0.01033 -0.01034 1.08554 D11 -0.91534 -0.00045 0.00000 -0.01767 -0.01767 -0.93301 D12 -3.03283 -0.00032 0.00000 -0.01740 -0.01739 -3.05022 D13 -1.05017 0.00015 0.00000 -0.00591 -0.00592 -1.05608 D14 -3.06139 -0.00029 0.00000 -0.01324 -0.01325 -3.07464 D15 1.10431 -0.00016 0.00000 -0.01298 -0.01297 1.09134 D16 3.09530 0.00045 0.00000 -0.00167 -0.00168 3.09362 D17 1.08408 0.00001 0.00000 -0.00901 -0.00901 1.07507 D18 -1.03341 0.00014 0.00000 -0.00874 -0.00873 -1.04214 D19 -1.11731 0.00018 0.00000 0.00137 0.00137 -1.11593 D20 3.06906 0.00025 0.00000 0.00273 0.00273 3.07178 D21 0.97656 0.00025 0.00000 0.00271 0.00271 0.97927 D22 1.01800 -0.00005 0.00000 -0.00370 -0.00370 1.01430 D23 -1.07882 0.00003 0.00000 -0.00234 -0.00234 -1.08117 D24 3.11186 0.00003 0.00000 -0.00236 -0.00236 3.10950 D25 -3.12557 -0.00033 0.00000 -0.00797 -0.00797 -3.13353 D26 1.06080 -0.00025 0.00000 -0.00661 -0.00661 1.05418 D27 -1.03170 -0.00025 0.00000 -0.00663 -0.00663 -1.03833 D28 -2.84181 -0.00005 0.00000 -0.00121 -0.00121 -2.84301 D29 1.39216 -0.00029 0.00000 -0.00480 -0.00481 1.38735 D30 -0.77197 0.00031 0.00000 0.00360 0.00361 -0.76836 D31 1.00703 0.00021 0.00000 0.00678 0.00677 1.01379 D32 -1.05911 0.00000 0.00000 0.00255 0.00255 -1.05656 D33 3.08543 0.00015 0.00000 0.00621 0.00620 3.09163 D34 -3.12910 -0.00025 0.00000 -0.00173 -0.00174 -3.13084 D35 1.08795 -0.00046 0.00000 -0.00596 -0.00596 1.08200 D36 -1.05069 -0.00031 0.00000 -0.00230 -0.00231 -1.05300 D37 -1.09962 0.00035 0.00000 0.00741 0.00742 -1.09220 D38 3.11743 0.00014 0.00000 0.00318 0.00320 3.12063 D39 0.97879 0.00029 0.00000 0.00684 0.00684 0.98563 D40 -3.06183 -0.00002 0.00000 -0.00011 -0.00010 -3.06193 D41 -0.88914 0.00003 0.00000 0.00088 0.00088 -0.88826 D42 1.17086 -0.00011 0.00000 -0.00175 -0.00175 1.16911 D43 -0.94982 -0.00025 0.00000 -0.00252 -0.00252 -0.95234 D44 1.22287 -0.00019 0.00000 -0.00153 -0.00154 1.22133 D45 -3.00032 -0.00033 0.00000 -0.00416 -0.00417 -3.00448 D46 1.05411 0.00031 0.00000 0.00540 0.00541 1.05952 D47 -3.05638 0.00037 0.00000 0.00639 0.00639 -3.04999 D48 -0.99639 0.00023 0.00000 0.00375 0.00376 -0.99262 D49 -3.10416 0.00015 0.00000 0.00656 0.00656 -3.09760 D50 1.06526 0.00046 0.00000 0.00820 0.00821 1.07348 D51 -0.98054 -0.00045 0.00000 0.00057 0.00056 -0.97998 Item Value Threshold Converged? Maximum Force 0.020893 0.000450 NO RMS Force 0.003138 0.000300 NO Maximum Displacement 0.122797 0.001800 NO RMS Displacement 0.028580 0.001200 NO Predicted change in Energy=-1.368575D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.429789 1.210113 -1.744188 2 6 0 -2.539536 1.240950 -0.660560 3 1 0 -2.182483 2.205987 -0.300696 4 1 0 -3.597265 1.144590 -0.418937 5 6 0 -1.752527 0.107312 -0.023343 6 6 0 -0.268479 0.257707 -0.378636 7 1 0 0.095189 1.199878 0.036482 8 1 0 -0.195184 0.335416 -1.466238 9 6 0 0.622329 -0.884049 0.092451 10 1 0 0.270139 -1.828870 -0.328493 11 1 0 0.596136 -0.984730 1.179272 12 6 0 2.059713 -0.724124 -0.340050 13 1 0 2.672867 -1.581906 -0.068088 14 1 0 2.156394 -0.526560 -1.407377 15 6 0 -1.977055 0.084244 1.483616 16 1 0 -1.591555 0.993148 1.946487 17 1 0 -1.475688 -0.766101 1.950317 18 1 0 -3.042715 0.009306 1.697679 19 8 0 -2.275978 -1.089997 -0.609001 20 1 0 -2.016524 -1.833809 -0.064309 21 8 0 2.603170 0.426161 0.360071 22 8 0 3.833477 0.656320 -0.007705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089608 0.000000 3 H 1.771044 1.090086 0.000000 4 H 1.767366 1.089246 1.772612 0.000000 5 C 2.153175 1.520054 2.160145 2.153021 0.000000 6 C 2.728199 2.490773 2.732267 3.445142 1.533379 7 H 3.089725 2.725680 2.512714 3.720844 2.147402 8 H 2.415742 2.639146 2.967639 3.650446 2.135251 9 C 4.132091 3.883302 4.191641 4.709763 2.576071 10 H 4.304557 4.174725 4.721885 4.879185 2.816574 11 H 4.745543 4.262754 4.482377 4.967181 2.855706 12 C 5.086109 5.011719 5.155902 5.958164 3.914686 13 H 6.053245 5.957238 6.162521 6.846271 4.737043 14 H 4.915541 5.072828 5.245704 6.072425 4.194879 15 C 3.448372 2.500369 2.779886 2.714613 1.523768 16 H 3.790883 2.785098 2.621070 3.105003 2.165836 17 H 4.297103 3.460737 3.794723 3.710147 2.175964 18 H 3.696494 2.707661 3.091749 2.465048 2.153162 19 O 2.569594 2.346365 3.311692 2.602941 1.431972 20 H 3.501177 3.175405 4.050108 3.390481 1.959419 21 O 5.511185 5.305939 5.148482 6.290340 4.384149 22 O 6.523079 6.432986 6.219252 7.458113 5.612940 6 7 8 9 10 6 C 0.000000 7 H 1.091909 0.000000 8 H 1.092835 1.757776 0.000000 9 C 1.522848 2.150294 2.141246 0.000000 10 H 2.155557 3.055672 2.489000 1.092665 0.000000 11 H 2.172161 2.515836 3.060669 1.091789 1.758466 12 C 2.527045 2.775413 2.734133 1.509539 2.103134 13 H 3.483121 3.793901 3.722454 2.171977 2.429384 14 H 2.748343 3.051866 2.505272 2.175003 2.533370 15 C 2.533240 2.762794 3.455400 3.103179 3.463180 16 H 2.774455 2.556553 3.745551 3.444212 4.074950 17 H 2.815947 3.161565 3.811283 2.804862 3.061104 18 H 3.474072 3.744794 4.269093 4.099681 4.296424 19 O 2.428873 3.358959 2.663899 2.989085 2.665957 20 H 2.743884 3.697668 3.160415 2.808943 2.301878 21 O 2.969921 2.644488 3.342816 2.389979 3.316974 22 O 4.137937 3.777858 4.296558 3.562898 4.356197 11 12 13 14 15 11 H 0.000000 12 C 2.125633 0.000000 13 H 2.495063 1.088904 0.000000 14 H 3.055336 1.089755 1.781627 0.000000 15 C 2.802969 4.502745 5.177414 5.080976 0.000000 16 H 3.047394 4.637783 5.373520 5.254050 1.090398 17 H 2.221433 4.212672 4.685083 4.952121 1.091908 18 H 3.807636 5.543017 6.190135 6.079413 1.089528 19 O 3.384972 4.359405 5.002562 4.538809 2.418106 20 H 3.015530 4.233573 4.696154 4.574492 2.465067 21 O 2.586482 1.452127 2.054388 2.056978 4.728394 22 O 3.818683 2.272074 2.521967 2.484129 6.026076 16 17 18 19 20 16 H 0.000000 17 H 1.763064 0.000000 18 H 1.770795 1.766538 0.000000 19 O 3.367261 2.701014 2.667794 0.000000 20 H 3.495080 2.343335 2.748589 0.957738 0.000000 21 O 4.520387 4.537339 5.817128 5.200376 5.160342 22 O 5.776097 5.834755 7.113999 6.382524 6.358181 21 22 21 O 0.000000 22 O 1.304565 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 2.425989 -1.228262 -1.725393 2 6 0 2.532843 -1.248161 -0.641220 3 1 0 2.174539 -2.209407 -0.272561 4 1 0 3.589955 -1.149656 -0.397768 5 6 0 1.744489 -0.107912 -0.017606 6 6 0 0.261345 -0.261481 -0.375311 7 1 0 -0.103714 -1.199302 0.048350 8 1 0 0.190921 -0.350173 -1.462262 9 6 0 -0.630363 0.885233 0.081824 10 1 0 -0.276764 1.825646 -0.347720 11 1 0 -0.607031 0.996900 1.167636 12 6 0 -2.066640 0.721341 -0.352864 13 1 0 -2.680253 1.582002 -0.091231 14 1 0 -2.160541 0.513012 -1.418391 15 6 0 1.965013 -0.069657 1.489635 16 1 0 1.578005 -0.973723 1.960652 17 1 0 1.462667 0.785507 1.946369 18 1 0 3.030123 0.007145 1.705767 19 8 0 2.269863 1.083261 -0.613954 20 1 0 2.009189 1.832620 -0.077510 21 8 0 -2.612310 -0.421648 0.357411 22 8 0 -3.841705 -0.655173 -0.011292 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4308322 0.6648824 0.6452305 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 482.9958554782 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 = 482.9814449557 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.74D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r034-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.005322 0.000785 -0.000240 Ang= 0.62 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045074328 A.U. after 15 cycles NFock= 15 Conv=0.57D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000083316 0.000148048 -0.000042980 2 6 -0.000333468 0.000453582 0.000171674 3 1 -0.000146969 0.000058462 -0.000113549 4 1 -0.000145657 0.000249776 -0.000151293 5 6 -0.001287204 -0.001277186 -0.001776090 6 6 0.000380185 0.000267297 0.000340647 7 1 0.000101201 0.000048964 -0.000262220 8 1 0.000162094 0.000080293 -0.000015810 9 6 0.000189783 -0.000939789 -0.000814550 10 1 -0.000169546 0.000010364 0.000164987 11 1 0.000195790 -0.000043488 -0.000174892 12 6 -0.000336645 0.001975053 0.002393670 13 1 0.000242159 -0.000114495 -0.000205466 14 1 -0.000065641 -0.000251983 -0.000141690 15 6 -0.000275598 0.000340042 0.000865051 16 1 -0.000040422 -0.000125331 0.000183114 17 1 -0.000400327 0.000135168 0.000226514 18 1 0.000041492 0.000001732 0.000222897 19 8 0.000729248 0.000458916 0.001287536 20 1 -0.000533075 -0.000368840 -0.000620380 21 8 0.004821074 -0.001969645 -0.003571162 22 8 -0.003045159 0.000863058 0.002033993 ------------------------------------------------------------------- Cartesian Forces: Max 0.004821074 RMS 0.001084138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004487490 RMS 0.000742471 Search for a local minimum. Step number 2 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.27D-03 DEPred=-1.37D-03 R= 9.29D-01 TightC=F SS= 1.41D+00 RLast= 9.81D-02 DXNew= 5.0454D-01 2.9419D-01 Trust test= 9.29D-01 RLast= 9.81D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00288 0.00299 0.00350 0.00494 Eigenvalues --- 0.00821 0.01098 0.03280 0.03549 0.04330 Eigenvalues --- 0.04761 0.04852 0.05360 0.05449 0.05459 Eigenvalues --- 0.05586 0.05607 0.05682 0.05746 0.06694 Eigenvalues --- 0.08389 0.08630 0.11325 0.12222 0.12427 Eigenvalues --- 0.13527 0.15987 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16100 0.16222 0.16358 Eigenvalues --- 0.21884 0.21971 0.22322 0.24752 0.28126 Eigenvalues --- 0.28898 0.29170 0.29983 0.32136 0.33940 Eigenvalues --- 0.33980 0.34055 0.34069 0.34121 0.34224 Eigenvalues --- 0.34272 0.34317 0.34321 0.34346 0.34368 Eigenvalues --- 0.35444 0.36378 0.38892 0.53456 0.57075 RFO step: Lambda=-2.09156917D-04 EMin= 2.30859796D-03 Quartic linear search produced a step of -0.06900. Iteration 1 RMS(Cart)= 0.01277680 RMS(Int)= 0.00008397 Iteration 2 RMS(Cart)= 0.00009674 RMS(Int)= 0.00000402 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05906 0.00003 0.00062 -0.00126 -0.00065 2.05841 R2 2.05996 -0.00003 0.00062 -0.00143 -0.00082 2.05915 R3 2.05838 0.00009 0.00061 -0.00109 -0.00048 2.05790 R4 2.87249 0.00110 0.00148 0.00026 0.00175 2.87423 R5 2.89767 0.00245 0.00189 0.00404 0.00594 2.90361 R6 2.87950 0.00158 0.00161 0.00157 0.00318 2.88268 R7 2.70603 -0.00042 0.00169 -0.00467 -0.00298 2.70306 R8 2.06341 -0.00002 0.00060 -0.00137 -0.00077 2.06264 R9 2.06516 0.00003 0.00061 -0.00125 -0.00063 2.06452 R10 2.87777 0.00132 0.00163 0.00071 0.00233 2.88010 R11 2.06484 -0.00002 0.00067 -0.00150 -0.00083 2.06401 R12 2.06318 -0.00018 0.00064 -0.00187 -0.00123 2.06195 R13 2.85261 0.00145 0.00144 0.00131 0.00274 2.85536 R14 2.05773 0.00017 0.00064 -0.00093 -0.00028 2.05745 R15 2.05934 0.00009 0.00059 -0.00104 -0.00045 2.05889 R16 2.74412 -0.00095 0.00179 -0.00633 -0.00454 2.73958 R17 2.06055 -0.00004 0.00064 -0.00150 -0.00086 2.05969 R18 2.06341 -0.00019 0.00059 -0.00182 -0.00122 2.06219 R19 2.05891 0.00000 0.00062 -0.00135 -0.00073 2.05818 R20 1.80986 -0.00021 0.00109 -0.00271 -0.00162 1.80824 R21 2.46527 -0.00329 0.00234 -0.01005 -0.00771 2.45756 A1 1.89692 -0.00019 -0.00017 -0.00100 -0.00117 1.89575 A2 1.89221 -0.00025 -0.00029 -0.00062 -0.00092 1.89130 A3 1.92160 0.00013 0.00014 0.00040 0.00054 1.92214 A4 1.89986 -0.00027 -0.00016 -0.00106 -0.00121 1.89864 A5 1.93078 0.00016 0.00028 0.00022 0.00051 1.93128 A6 1.92176 0.00038 0.00018 0.00199 0.00216 1.92392 A7 1.90796 -0.00019 0.00003 -0.00225 -0.00222 1.90574 A8 1.92792 -0.00043 -0.00003 -0.00457 -0.00460 1.92332 A9 1.83678 0.00015 -0.00051 0.00099 0.00049 1.83727 A10 1.95330 0.00047 0.00048 0.00212 0.00259 1.95589 A11 1.91881 0.00004 -0.00001 0.00287 0.00286 1.92166 A12 1.91554 -0.00007 -0.00002 0.00077 0.00074 1.91628 A13 1.89535 -0.00053 -0.00001 0.00018 0.00015 1.89550 A14 1.87809 -0.00055 -0.00031 -0.00186 -0.00216 1.87593 A15 2.00527 0.00204 0.00102 0.00767 0.00868 2.01395 A16 1.86990 0.00019 -0.00029 -0.00302 -0.00332 1.86658 A17 1.91187 -0.00055 -0.00018 -0.00017 -0.00037 1.91150 A18 1.89858 -0.00070 -0.00033 -0.00352 -0.00384 1.89474 A19 1.91833 -0.00025 -0.00002 -0.00074 -0.00076 1.91757 A20 1.94233 -0.00002 0.00007 -0.00012 -0.00005 1.94228 A21 1.97028 0.00057 0.00063 0.00141 0.00204 1.97232 A22 1.87132 0.00004 -0.00026 -0.00055 -0.00081 1.87051 A23 1.86309 0.00000 -0.00028 0.00198 0.00169 1.86478 A24 1.89423 -0.00037 -0.00021 -0.00200 -0.00220 1.89202 A25 1.96185 -0.00006 0.00009 0.00004 0.00013 1.96198 A26 1.96525 -0.00053 0.00027 -0.00379 -0.00353 1.96172 A27 1.87774 0.00153 0.00031 0.00691 0.00722 1.88495 A28 1.91503 0.00000 -0.00026 -0.00272 -0.00299 1.91204 A29 1.86800 -0.00059 -0.00030 -0.00052 -0.00082 1.86718 A30 1.87067 -0.00034 -0.00014 0.00051 0.00037 1.87104 A31 1.93382 0.00020 0.00030 0.00077 0.00107 1.93489 A32 1.94640 0.00045 0.00038 0.00186 0.00223 1.94863 A33 1.91715 0.00016 0.00018 0.00016 0.00034 1.91749 A34 1.88113 -0.00026 -0.00029 -0.00021 -0.00050 1.88062 A35 1.89624 -0.00021 -0.00033 -0.00068 -0.00101 1.89523 A36 1.88764 -0.00037 -0.00029 -0.00202 -0.00231 1.88533 A37 1.89414 0.00157 0.00088 0.00719 0.00807 1.90220 A38 1.93561 0.00449 0.00098 0.01455 0.01553 1.95114 D1 1.05277 -0.00008 -0.00032 -0.00020 -0.00052 1.05225 D2 -3.07372 0.00010 0.00028 -0.00212 -0.00183 -3.07554 D3 -1.00737 -0.00011 -0.00004 -0.00298 -0.00302 -1.01040 D4 -1.04422 -0.00003 -0.00038 0.00065 0.00027 -1.04396 D5 1.11247 0.00014 0.00022 -0.00127 -0.00104 1.11143 D6 -3.10437 -0.00007 -0.00010 -0.00213 -0.00224 -3.10661 D7 3.13820 -0.00005 -0.00048 0.00053 0.00005 3.13825 D8 -0.98829 0.00012 0.00012 -0.00139 -0.00126 -0.98955 D9 1.07806 -0.00009 -0.00021 -0.00225 -0.00246 1.07560 D10 1.08554 -0.00034 0.00071 -0.00067 0.00004 1.08558 D11 -0.93301 0.00000 0.00122 0.00377 0.00499 -0.92802 D12 -3.05022 -0.00003 0.00120 0.00464 0.00584 -3.04438 D13 -1.05608 0.00002 0.00041 0.00530 0.00571 -1.05037 D14 -3.07464 0.00036 0.00091 0.00974 0.01066 -3.06398 D15 1.09134 0.00033 0.00089 0.01061 0.01151 1.10285 D16 3.09362 -0.00024 0.00012 0.00085 0.00097 3.09458 D17 1.07507 0.00010 0.00062 0.00529 0.00591 1.08098 D18 -1.04214 0.00007 0.00060 0.00616 0.00676 -1.03538 D19 -1.11593 0.00003 -0.00009 -0.01647 -0.01656 -1.13249 D20 3.07178 -0.00007 -0.00019 -0.01795 -0.01814 3.05364 D21 0.97927 0.00000 -0.00019 -0.01672 -0.01691 0.96236 D22 1.01430 -0.00020 0.00026 -0.02113 -0.02087 0.99343 D23 -1.08117 -0.00030 0.00016 -0.02261 -0.02245 -1.10362 D24 3.10950 -0.00022 0.00016 -0.02138 -0.02122 3.08828 D25 -3.13353 0.00013 0.00055 -0.01548 -0.01493 3.13472 D26 1.05418 0.00003 0.00046 -0.01697 -0.01651 1.03767 D27 -1.03833 0.00010 0.00046 -0.01574 -0.01528 -1.05362 D28 -2.84301 0.00015 0.00008 0.00455 0.00464 -2.83838 D29 1.38735 0.00027 0.00033 0.00522 0.00555 1.39291 D30 -0.76836 -0.00030 -0.00025 0.00011 -0.00014 -0.76850 D31 1.01379 -0.00019 -0.00047 -0.00731 -0.00778 1.00601 D32 -1.05656 -0.00007 -0.00018 -0.00608 -0.00626 -1.06282 D33 3.09163 0.00001 -0.00043 -0.00440 -0.00483 3.08680 D34 -3.13084 0.00015 0.00012 -0.00171 -0.00159 -3.13243 D35 1.08200 0.00027 0.00041 -0.00048 -0.00007 1.08192 D36 -1.05300 0.00035 0.00016 0.00120 0.00136 -1.05164 D37 -1.09220 -0.00033 -0.00051 -0.00744 -0.00795 -1.10015 D38 3.12063 -0.00021 -0.00022 -0.00621 -0.00643 3.11420 D39 0.98563 -0.00013 -0.00047 -0.00453 -0.00500 0.98063 D40 -3.06193 0.00025 0.00001 0.00450 0.00451 -3.05743 D41 -0.88826 -0.00021 -0.00006 -0.00209 -0.00215 -0.89041 D42 1.16911 0.00005 0.00012 0.00075 0.00087 1.16998 D43 -0.95234 0.00029 0.00017 0.00577 0.00594 -0.94640 D44 1.22133 -0.00018 0.00011 -0.00082 -0.00071 1.22062 D45 -3.00448 0.00008 0.00029 0.00202 0.00230 -3.00218 D46 1.05952 0.00016 -0.00037 0.00516 0.00478 1.06430 D47 -3.04999 -0.00031 -0.00044 -0.00143 -0.00187 -3.05186 D48 -0.99262 -0.00005 -0.00026 0.00141 0.00114 -0.99148 D49 -3.09760 0.00017 -0.00045 0.00608 0.00563 -3.09197 D50 1.07348 -0.00027 -0.00057 0.00253 0.00196 1.07544 D51 -0.97998 0.00020 -0.00004 0.00570 0.00567 -0.97431 Item Value Threshold Converged? Maximum Force 0.004487 0.000450 NO RMS Force 0.000742 0.000300 NO Maximum Displacement 0.069181 0.001800 NO RMS Displacement 0.012764 0.001200 NO Predicted change in Energy=-1.127999D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.422567 1.208571 -1.744659 2 6 0 -2.537853 1.238950 -0.661938 3 1 0 -2.180996 2.203171 -0.300999 4 1 0 -3.597198 1.146788 -0.426997 5 6 0 -1.755983 0.103070 -0.020199 6 6 0 -0.267483 0.253491 -0.370400 7 1 0 0.094818 1.195085 0.046149 8 1 0 -0.192746 0.336365 -1.457184 9 6 0 0.631199 -0.887256 0.092085 10 1 0 0.279084 -1.831425 -0.329241 11 1 0 0.611385 -0.991783 1.178025 12 6 0 2.068035 -0.721526 -0.345096 13 1 0 2.683483 -1.580461 -0.082725 14 1 0 2.156810 -0.521782 -1.412460 15 6 0 -1.991326 0.087298 1.486904 16 1 0 -1.591766 0.988627 1.951584 17 1 0 -1.512297 -0.771407 1.960200 18 1 0 -3.059237 0.034008 1.694174 19 8 0 -2.280227 -1.092487 -0.604873 20 1 0 -2.032045 -1.839725 -0.061127 21 8 0 2.619395 0.423382 0.352676 22 8 0 3.842153 0.670034 -0.015142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089266 0.000000 3 H 1.769673 1.089654 0.000000 4 H 1.766299 1.088992 1.771285 0.000000 5 C 2.154119 1.520978 2.160997 2.155204 0.000000 6 C 2.728581 2.492129 2.732691 3.447925 1.536522 7 H 3.089402 2.726586 2.513182 3.722524 2.149968 8 H 2.411531 2.635641 2.962240 3.648063 2.136133 9 C 4.134200 3.890012 4.196868 4.720818 2.586888 10 H 4.306263 4.180074 4.725543 4.889261 2.824761 11 H 4.752736 4.275434 4.493622 4.986156 2.870344 12 C 5.084246 5.015781 5.158495 5.965918 3.925383 13 H 6.050824 5.962124 6.166577 6.855900 4.748373 14 H 4.906645 5.069845 5.241878 6.071563 4.199855 15 C 3.447640 2.498502 2.776597 2.713735 1.525449 16 H 3.794841 2.790742 2.626107 3.115192 2.167742 17 H 4.298242 3.459611 3.795826 3.704725 2.178548 18 H 3.689245 2.697219 3.075271 2.455005 2.154604 19 O 2.571817 2.346322 3.311125 2.603921 1.430396 20 H 3.504126 3.177272 4.052744 3.391582 1.962738 21 O 5.516948 5.319004 5.161269 6.306919 4.402904 22 O 6.521346 6.437894 6.221780 7.465980 5.626775 6 7 8 9 10 6 C 0.000000 7 H 1.091501 0.000000 8 H 1.092499 1.755023 0.000000 9 C 1.524082 2.150804 2.139246 0.000000 10 H 2.155761 3.055263 2.488814 1.092225 0.000000 11 H 2.172725 2.516023 3.058583 1.091139 1.757064 12 C 2.530997 2.778499 2.732582 1.510990 2.105344 13 H 3.486307 3.797559 3.719685 2.173237 2.429997 14 H 2.750297 3.054011 2.501766 2.173641 2.532663 15 C 2.539455 2.766760 3.458985 3.126166 3.483481 16 H 2.772320 2.553012 3.741979 3.452282 4.081046 17 H 2.834021 3.180173 3.827126 2.845672 3.094224 18 H 3.479157 3.743281 4.270744 4.127316 4.326481 19 O 2.432647 3.361198 2.669387 3.000712 2.678073 20 H 2.755156 3.707442 3.172911 2.832585 2.326644 21 O 2.980900 2.657625 3.345340 2.395538 3.320575 22 O 4.145940 3.784435 4.297817 3.570276 4.364792 11 12 13 14 15 11 H 0.000000 12 C 2.124798 0.000000 13 H 2.495921 1.088754 0.000000 14 H 3.052843 1.089515 1.779433 0.000000 15 C 2.834418 4.526459 5.205669 5.097482 0.000000 16 H 3.061747 4.646882 5.386685 5.258322 1.089941 17 H 2.273849 4.258598 4.736315 4.989939 1.091262 18 H 3.846053 5.569414 6.224364 6.096493 1.089144 19 O 3.398571 4.371782 5.014895 4.545899 2.418860 20 H 3.040103 4.259303 4.722699 4.594516 2.472140 21 O 2.591524 1.449723 2.051602 2.055000 4.760060 22 O 3.824022 2.278772 2.532156 2.492650 6.051875 16 17 18 19 20 16 H 0.000000 17 H 1.761848 0.000000 18 H 1.769472 1.764224 0.000000 19 O 3.367564 2.696740 2.676091 0.000000 20 H 3.499204 2.344612 2.765336 0.956880 0.000000 21 O 4.539811 4.591572 5.847913 5.217379 5.189294 22 O 5.787658 5.886413 7.138310 6.398265 6.388051 21 22 21 O 0.000000 22 O 1.300486 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 2.414760 -1.229575 -1.731776 2 6 0 2.529728 -1.249698 -0.648782 3 1 0 2.170959 -2.209706 -0.278626 4 1 0 3.589189 -1.157271 -0.414469 5 6 0 1.749856 -0.106187 -0.018261 6 6 0 0.261158 -0.257173 -0.367376 7 1 0 -0.103026 -1.194007 0.058167 8 1 0 0.186526 -0.350414 -1.453327 9 6 0 -0.635473 0.889692 0.083822 10 1 0 -0.281469 1.829074 -0.346526 11 1 0 -0.615722 1.004680 1.168705 12 6 0 -2.072515 0.722459 -0.352108 13 1 0 -2.686398 1.585054 -0.098215 14 1 0 -2.161412 0.512569 -1.417513 15 6 0 1.984866 -0.076284 1.488679 16 1 0 1.583488 -0.972319 1.961952 17 1 0 1.507351 0.787863 1.953524 18 1 0 3.052826 -0.023011 1.695701 19 8 0 2.276503 1.082665 -0.614335 20 1 0 2.029606 1.835596 -0.077907 21 8 0 -2.626210 -0.414602 0.356562 22 8 0 -3.849344 -0.662487 -0.009169 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4248083 0.6611455 0.6415398 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 482.3665382390 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 = 482.3521477261 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.74D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r034-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000737 -0.000677 0.000386 Ang= -0.12 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045173284 A.U. after 14 cycles NFock= 14 Conv=0.82D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, 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 -0.000024387 0.000082932 -0.000305075 2 6 0.000033170 0.000233959 -0.000122494 3 1 0.000050458 0.000254251 0.000059845 4 1 -0.000220996 -0.000017075 0.000019342 5 6 -0.000393025 -0.000760595 -0.000482688 6 6 0.000061252 0.000016620 0.000030017 7 1 0.000039380 0.000235584 0.000079345 8 1 -0.000002252 0.000071418 -0.000362948 9 6 -0.000110052 0.000115034 0.000122260 10 1 0.000030260 -0.000202760 -0.000070267 11 1 -0.000214977 -0.000081302 0.000488403 12 6 0.000382912 0.000783614 0.000327294 13 1 0.000134580 -0.000465255 -0.000059827 14 1 0.000075208 -0.000136228 -0.000503382 15 6 0.000187202 0.000161072 0.000186307 16 1 0.000071674 0.000179340 0.000156019 17 1 0.000300958 -0.000315522 0.000156668 18 1 -0.000246440 -0.000069231 0.000117984 19 8 0.000233954 0.000705678 -0.000088351 20 1 0.000078153 -0.000526864 0.000257959 21 8 0.000024447 -0.000075761 -0.000026812 22 8 -0.000491480 -0.000188910 0.000020402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000783614 RMS 0.000271691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000726157 RMS 0.000213927 Search for a local minimum. Step number 3 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -9.90D-05 DEPred=-1.13D-04 R= 8.77D-01 TightC=F SS= 1.41D+00 RLast= 6.82D-02 DXNew= 5.0454D-01 2.0457D-01 Trust test= 8.77D-01 RLast= 6.82D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00233 0.00296 0.00308 0.00350 0.00494 Eigenvalues --- 0.00817 0.01097 0.03256 0.03544 0.04312 Eigenvalues --- 0.04767 0.04840 0.05311 0.05344 0.05443 Eigenvalues --- 0.05579 0.05598 0.05669 0.05855 0.06759 Eigenvalues --- 0.08406 0.08726 0.11350 0.12288 0.12491 Eigenvalues --- 0.13575 0.15698 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16030 0.16156 0.16528 Eigenvalues --- 0.21911 0.21954 0.22865 0.26092 0.28555 Eigenvalues --- 0.28908 0.29501 0.29757 0.31057 0.33951 Eigenvalues --- 0.33975 0.34065 0.34085 0.34147 0.34223 Eigenvalues --- 0.34274 0.34317 0.34335 0.34352 0.34394 Eigenvalues --- 0.35478 0.36734 0.39225 0.53612 0.55104 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-9.84775313D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.90364 0.09636 Iteration 1 RMS(Cart)= 0.00890253 RMS(Int)= 0.00002670 Iteration 2 RMS(Cart)= 0.00004719 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05841 0.00030 0.00006 0.00063 0.00069 2.05911 R2 2.05915 0.00026 0.00008 0.00050 0.00058 2.05973 R3 2.05790 0.00022 0.00005 0.00047 0.00051 2.05841 R4 2.87423 0.00064 -0.00017 0.00234 0.00217 2.87640 R5 2.90361 -0.00007 -0.00057 0.00106 0.00048 2.90409 R6 2.88268 0.00056 -0.00031 0.00242 0.00211 2.88479 R7 2.70306 -0.00033 0.00029 -0.00142 -0.00113 2.70193 R8 2.06264 0.00025 0.00007 0.00048 0.00055 2.06319 R9 2.06452 0.00037 0.00006 0.00082 0.00088 2.06541 R10 2.88010 0.00018 -0.00022 0.00104 0.00082 2.88092 R11 2.06401 0.00019 0.00008 0.00032 0.00040 2.06441 R12 2.06195 0.00050 0.00012 0.00104 0.00115 2.06311 R13 2.85536 0.00018 -0.00026 0.00112 0.00086 2.85622 R14 2.05745 0.00043 0.00003 0.00105 0.00108 2.05852 R15 2.05889 0.00047 0.00004 0.00113 0.00118 2.06006 R16 2.73958 -0.00039 0.00044 -0.00195 -0.00151 2.73807 R17 2.05969 0.00024 0.00008 0.00044 0.00052 2.06021 R18 2.06219 0.00045 0.00012 0.00091 0.00103 2.06321 R19 2.05818 0.00027 0.00007 0.00054 0.00061 2.05879 R20 1.80824 0.00058 0.00016 0.00059 0.00075 1.80899 R21 2.45756 -0.00050 0.00074 -0.00242 -0.00168 2.45588 A1 1.89575 -0.00008 0.00011 -0.00062 -0.00051 1.89525 A2 1.89130 -0.00007 0.00009 -0.00059 -0.00051 1.89079 A3 1.92214 0.00014 -0.00005 0.00096 0.00091 1.92304 A4 1.89864 -0.00003 0.00012 -0.00050 -0.00039 1.89826 A5 1.93128 0.00004 -0.00005 0.00037 0.00032 1.93160 A6 1.92392 -0.00001 -0.00021 0.00034 0.00013 1.92405 A7 1.90574 0.00010 0.00021 0.00005 0.00027 1.90601 A8 1.92332 0.00023 0.00044 0.00091 0.00135 1.92467 A9 1.83727 -0.00003 -0.00005 0.00155 0.00150 1.83877 A10 1.95589 -0.00038 -0.00025 -0.00265 -0.00290 1.95299 A11 1.92166 0.00001 -0.00028 -0.00025 -0.00052 1.92114 A12 1.91628 0.00009 -0.00007 0.00065 0.00058 1.91686 A13 1.89550 0.00018 -0.00001 -0.00036 -0.00038 1.89512 A14 1.87593 0.00022 0.00021 0.00089 0.00109 1.87703 A15 2.01395 -0.00073 -0.00084 -0.00133 -0.00216 2.01179 A16 1.86658 -0.00012 0.00032 -0.00034 -0.00002 1.86656 A17 1.91150 0.00021 0.00004 -0.00003 0.00001 1.91151 A18 1.89474 0.00028 0.00037 0.00124 0.00161 1.89635 A19 1.91757 0.00008 0.00007 0.00012 0.00020 1.91777 A20 1.94228 -0.00011 0.00000 -0.00060 -0.00060 1.94168 A21 1.97232 -0.00002 -0.00020 0.00050 0.00031 1.97263 A22 1.87051 -0.00003 0.00008 -0.00070 -0.00062 1.86989 A23 1.86478 -0.00009 -0.00016 -0.00046 -0.00062 1.86416 A24 1.89202 0.00016 0.00021 0.00108 0.00129 1.89331 A25 1.96198 -0.00002 -0.00001 -0.00062 -0.00063 1.96135 A26 1.96172 0.00008 0.00034 -0.00064 -0.00030 1.96142 A27 1.88495 -0.00039 -0.00070 0.00032 -0.00037 1.88458 A28 1.91204 -0.00012 0.00029 -0.00193 -0.00165 1.91039 A29 1.86718 0.00025 0.00008 0.00150 0.00158 1.86876 A30 1.87104 0.00021 -0.00004 0.00166 0.00162 1.87266 A31 1.93489 0.00008 -0.00010 0.00068 0.00058 1.93547 A32 1.94863 -0.00013 -0.00022 -0.00046 -0.00068 1.94796 A33 1.91749 0.00012 -0.00003 0.00095 0.00092 1.91841 A34 1.88062 -0.00003 0.00005 -0.00068 -0.00063 1.87999 A35 1.89523 -0.00005 0.00010 -0.00010 0.00000 1.89522 A36 1.88533 0.00001 0.00022 -0.00044 -0.00022 1.88511 A37 1.90220 0.00023 -0.00078 0.00302 0.00224 1.90444 A38 1.95114 -0.00037 -0.00150 0.00206 0.00056 1.95171 D1 1.05225 0.00010 0.00005 -0.00119 -0.00114 1.05111 D2 -3.07554 -0.00016 0.00018 -0.00387 -0.00370 -3.07924 D3 -1.01040 0.00005 0.00029 -0.00176 -0.00147 -1.01187 D4 -1.04396 0.00008 -0.00003 -0.00128 -0.00130 -1.04526 D5 1.11143 -0.00017 0.00010 -0.00396 -0.00386 1.10757 D6 -3.10661 0.00004 0.00022 -0.00185 -0.00164 -3.10824 D7 3.13825 0.00010 0.00000 -0.00111 -0.00111 3.13714 D8 -0.98955 -0.00016 0.00012 -0.00379 -0.00367 -0.99322 D9 1.07560 0.00005 0.00024 -0.00168 -0.00144 1.07415 D10 1.08558 0.00005 0.00000 -0.01270 -0.01270 1.07288 D11 -0.92802 -0.00002 -0.00048 -0.01258 -0.01306 -0.94108 D12 -3.04438 -0.00006 -0.00056 -0.01397 -0.01453 -3.05891 D13 -1.05037 -0.00006 -0.00055 -0.01212 -0.01267 -1.06304 D14 -3.06398 -0.00012 -0.00103 -0.01200 -0.01303 -3.07701 D15 1.10285 -0.00017 -0.00111 -0.01339 -0.01450 1.08835 D16 3.09458 0.00007 -0.00009 -0.01094 -0.01104 3.08355 D17 1.08098 0.00001 -0.00057 -0.01083 -0.01140 1.06958 D18 -1.03538 -0.00004 -0.00065 -0.01221 -0.01286 -1.04825 D19 -1.13249 0.00003 0.00160 0.00715 0.00875 -1.12375 D20 3.05364 0.00010 0.00175 0.00786 0.00960 3.06325 D21 0.96236 0.00009 0.00163 0.00808 0.00971 0.97206 D22 0.99343 0.00006 0.00201 0.00605 0.00806 1.00149 D23 -1.10362 0.00012 0.00216 0.00675 0.00892 -1.09470 D24 3.08828 0.00012 0.00204 0.00697 0.00902 3.09730 D25 3.13472 -0.00012 0.00144 0.00437 0.00581 3.14053 D26 1.03767 -0.00005 0.00159 0.00508 0.00667 1.04434 D27 -1.05362 -0.00005 0.00147 0.00530 0.00677 -1.04684 D28 -2.83838 -0.00006 -0.00045 0.00088 0.00043 -2.83795 D29 1.39291 -0.00016 -0.00053 0.00008 -0.00046 1.39245 D30 -0.76850 0.00024 0.00001 0.00315 0.00316 -0.76534 D31 1.00601 0.00007 0.00075 0.00449 0.00524 1.01126 D32 -1.06282 0.00012 0.00060 0.00565 0.00626 -1.05656 D33 3.08680 0.00000 0.00047 0.00433 0.00479 3.09159 D34 -3.13243 -0.00007 0.00015 0.00303 0.00318 -3.12925 D35 1.08192 -0.00002 0.00001 0.00419 0.00419 1.08612 D36 -1.05164 -0.00013 -0.00013 0.00286 0.00273 -1.04891 D37 -1.10015 0.00006 0.00077 0.00331 0.00407 -1.09608 D38 3.11420 0.00012 0.00062 0.00447 0.00509 3.11929 D39 0.98063 0.00000 0.00048 0.00314 0.00362 0.98426 D40 -3.05743 0.00003 -0.00043 0.00226 0.00182 -3.05560 D41 -0.89041 -0.00008 0.00021 -0.00130 -0.00109 -0.89150 D42 1.16998 -0.00002 -0.00008 0.00057 0.00049 1.17046 D43 -0.94640 0.00007 -0.00057 0.00241 0.00183 -0.94456 D44 1.22062 -0.00005 0.00007 -0.00115 -0.00108 1.21955 D45 -3.00218 0.00001 -0.00022 0.00072 0.00050 -3.00168 D46 1.06430 0.00007 -0.00046 0.00189 0.00143 1.06573 D47 -3.05186 -0.00005 0.00018 -0.00166 -0.00148 -3.05334 D48 -0.99148 0.00001 -0.00011 0.00021 0.00010 -0.99138 D49 -3.09197 0.00000 -0.00054 0.00404 0.00349 -3.08848 D50 1.07544 0.00009 -0.00019 0.00374 0.00356 1.07899 D51 -0.97431 0.00000 -0.00055 0.00440 0.00385 -0.97046 Item Value Threshold Converged? Maximum Force 0.000726 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.030768 0.001800 NO RMS Displacement 0.008907 0.001200 NO Predicted change in Energy=-1.328415D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.427010 1.219450 -1.743012 2 6 0 -2.539237 1.244163 -0.659455 3 1 0 -2.180258 2.206547 -0.294807 4 1 0 -3.598477 1.152699 -0.422516 5 6 0 -1.757135 0.103198 -0.024337 6 6 0 -0.269096 0.251656 -0.378437 7 1 0 0.093068 1.197209 0.029950 8 1 0 -0.195060 0.325355 -1.466401 9 6 0 0.629147 -0.885310 0.095498 10 1 0 0.279274 -1.833084 -0.320114 11 1 0 0.604519 -0.982165 1.182664 12 6 0 2.067744 -0.722291 -0.338469 13 1 0 2.682050 -1.580505 -0.068797 14 1 0 2.159651 -0.531614 -1.407860 15 6 0 -1.983840 0.082327 1.485159 16 1 0 -1.586800 0.984771 1.950479 17 1 0 -1.496016 -0.774992 1.953209 18 1 0 -3.050280 0.021464 1.699483 19 8 0 -2.284422 -1.089580 -0.610483 20 1 0 -2.036541 -1.840246 -0.070635 21 8 0 2.615867 0.427148 0.352711 22 8 0 3.837491 0.674786 -0.015071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089633 0.000000 3 H 1.769900 1.089962 0.000000 4 H 1.766494 1.089263 1.771510 0.000000 5 C 2.156060 1.522124 2.162467 2.156511 0.000000 6 C 2.730436 2.493508 2.735165 3.449435 1.536778 7 H 3.081344 2.721492 2.508434 3.719437 2.150129 8 H 2.420231 2.643962 2.975319 3.654783 2.137517 9 C 4.141283 3.891435 4.195792 4.721718 2.585700 10 H 4.320483 4.186718 4.729541 4.895134 2.825532 11 H 4.753615 4.270029 4.483947 4.979901 2.865706 12 C 5.093713 5.019388 5.159992 5.968979 3.925533 13 H 6.061784 5.965691 6.167242 6.858610 4.747967 14 H 4.920977 5.078686 5.250831 6.079791 4.202182 15 C 3.451164 2.501540 2.778339 2.718818 1.526567 16 H 3.795115 2.790372 2.624164 3.115469 2.169351 17 H 4.301930 3.462848 3.796227 3.712197 2.179470 18 H 3.697892 2.705688 3.083621 2.466392 2.156493 19 O 2.575767 2.348125 3.312847 2.605742 1.429797 20 H 3.508710 3.180093 4.055544 3.394287 1.963972 21 O 5.518188 5.316681 5.156389 6.304400 4.401164 22 O 6.521228 6.434446 6.215935 7.462442 5.623756 6 7 8 9 10 6 C 0.000000 7 H 1.091793 0.000000 8 H 1.092967 1.755623 0.000000 9 C 1.524515 2.151409 2.141157 0.000000 10 H 2.156445 3.056124 2.489543 1.092439 0.000000 11 H 2.173144 2.517935 3.060470 1.091749 1.757325 12 C 2.531994 2.778409 2.736801 1.511445 2.105428 13 H 3.487399 3.798456 3.723353 2.173637 2.429051 14 H 2.751733 3.053996 2.506489 2.174312 2.532358 15 C 2.538111 2.770224 3.459841 3.113707 3.471238 16 H 2.774464 2.560374 3.747910 3.442175 4.071625 17 H 2.827705 3.180202 3.820600 2.824814 3.072330 18 H 3.479329 3.748380 4.274044 4.114995 4.313241 19 O 2.431934 3.360360 2.664596 3.004833 2.685079 20 H 2.755841 3.710995 3.166866 2.836441 2.329225 21 O 2.981339 2.657382 3.349752 2.394944 3.319791 22 O 4.144289 3.780960 4.299992 3.569258 4.363872 11 12 13 14 15 11 H 0.000000 12 C 2.126596 0.000000 13 H 2.498059 1.089323 0.000000 14 H 3.054873 1.090138 1.779371 0.000000 15 C 2.815003 4.515347 5.191369 5.090678 0.000000 16 H 3.043066 4.637783 5.374122 5.254879 1.090216 17 H 2.246977 4.237328 4.711007 4.971913 1.091806 18 H 3.825170 5.558830 6.209084 6.091376 1.089465 19 O 3.401896 4.376100 5.019987 4.549387 2.419800 20 H 3.046680 4.262243 4.725735 4.594422 2.473774 21 O 2.592393 1.448923 2.052491 2.055959 4.749594 22 O 3.825201 2.277809 2.534614 2.492069 6.040662 16 17 18 19 20 16 H 0.000000 17 H 1.762106 0.000000 18 H 1.769953 1.764783 0.000000 19 O 3.368700 2.700569 2.675239 0.000000 20 H 3.502555 2.350081 2.761693 0.957277 0.000000 21 O 4.530586 4.573217 5.838115 5.219295 5.192802 22 O 5.777751 5.867050 7.127967 6.398854 6.390049 21 22 21 O 0.000000 22 O 1.299598 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 2.419702 -1.253765 -1.716690 2 6 0 2.530270 -1.259810 -0.632698 3 1 0 2.168524 -2.214855 -0.251848 4 1 0 3.589367 -1.166648 -0.395782 5 6 0 1.749873 -0.106140 -0.018785 6 6 0 0.262020 -0.257352 -0.372499 7 1 0 -0.102936 -1.194797 0.051785 8 1 0 0.189423 -0.349868 -1.459121 9 6 0 -0.634287 0.889770 0.080150 10 1 0 -0.281606 1.829339 -0.351415 11 1 0 -0.611042 1.005539 1.165495 12 6 0 -2.072615 0.722493 -0.353090 13 1 0 -2.685329 1.586689 -0.099375 14 1 0 -2.163382 0.513381 -1.419127 15 6 0 1.974394 -0.059431 1.490459 16 1 0 1.574578 -0.952701 1.970860 17 1 0 1.487865 0.807045 1.942729 18 1 0 3.040655 0.002723 1.705307 19 8 0 2.280788 1.075010 -0.624865 20 1 0 2.033848 1.835554 -0.098583 21 8 0 -2.624419 -0.413443 0.357220 22 8 0 -3.846069 -0.664668 -0.008037 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4202391 0.6618361 0.6420975 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 482.3846432545 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 = 482.3702462569 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.75D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r034-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.004206 0.000462 0.000052 Ang= 0.48 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045182292 A.U. after 13 cycles NFock= 13 Conv=0.69D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, 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 0.000023499 -0.000022459 -0.000061368 2 6 0.000056818 -0.000113123 0.000045211 3 1 0.000032779 0.000008051 0.000039800 4 1 -0.000058363 -0.000048053 0.000020593 5 6 -0.000065050 -0.000261243 -0.000029512 6 6 0.000088488 0.000089705 0.000063824 7 1 0.000036920 0.000043425 0.000047979 8 1 -0.000056740 -0.000002231 -0.000038349 9 6 -0.000004888 0.000089643 0.000030849 10 1 0.000010427 -0.000103493 -0.000021369 11 1 0.000031064 0.000010890 -0.000018096 12 6 0.000106489 0.000174279 -0.000025750 13 1 0.000020353 -0.000113660 -0.000002679 14 1 0.000043412 -0.000031613 -0.000087338 15 6 -0.000017962 0.000063856 -0.000005825 16 1 0.000030982 0.000052869 0.000003527 17 1 -0.000035415 -0.000036512 -0.000023056 18 1 -0.000081295 0.000026044 -0.000015716 19 8 0.000016414 0.000305480 -0.000084028 20 1 0.000058859 -0.000040650 0.000127971 21 8 -0.000600821 -0.000082961 0.000250508 22 8 0.000364030 -0.000008242 -0.000217177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000600821 RMS 0.000121518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000401885 RMS 0.000077166 Search for a local minimum. Step number 4 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.01D-06 DEPred=-1.33D-05 R= 6.78D-01 TightC=F SS= 1.41D+00 RLast= 4.98D-02 DXNew= 5.0454D-01 1.4936D-01 Trust test= 6.78D-01 RLast= 4.98D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00256 0.00296 0.00346 0.00371 0.00494 Eigenvalues --- 0.00797 0.01094 0.03339 0.03538 0.04296 Eigenvalues --- 0.04773 0.04847 0.05235 0.05313 0.05448 Eigenvalues --- 0.05571 0.05594 0.05664 0.06212 0.06717 Eigenvalues --- 0.08441 0.08695 0.11319 0.12211 0.12479 Eigenvalues --- 0.13578 0.15848 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16125 0.16253 0.16878 Eigenvalues --- 0.21912 0.22013 0.23240 0.26264 0.27674 Eigenvalues --- 0.28641 0.29315 0.29936 0.30425 0.33766 Eigenvalues --- 0.33957 0.34032 0.34066 0.34146 0.34228 Eigenvalues --- 0.34279 0.34305 0.34320 0.34342 0.34369 Eigenvalues --- 0.34610 0.36580 0.39208 0.53928 0.56415 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.38242403D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.76044 0.21685 0.02271 Iteration 1 RMS(Cart)= 0.00519075 RMS(Int)= 0.00000917 Iteration 2 RMS(Cart)= 0.00002043 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05911 0.00006 -0.00015 0.00040 0.00025 2.05936 R2 2.05973 0.00003 -0.00012 0.00029 0.00017 2.05990 R3 2.05841 0.00007 -0.00011 0.00034 0.00023 2.05864 R4 2.87640 -0.00018 -0.00056 0.00040 -0.00015 2.87624 R5 2.90409 0.00005 -0.00025 0.00038 0.00013 2.90422 R6 2.88479 -0.00003 -0.00058 0.00079 0.00021 2.88500 R7 2.70193 -0.00027 0.00034 -0.00098 -0.00064 2.70128 R8 2.06319 0.00007 -0.00011 0.00036 0.00024 2.06343 R9 2.06541 0.00003 -0.00020 0.00041 0.00022 2.06562 R10 2.88092 0.00000 -0.00025 0.00034 0.00009 2.88101 R11 2.06441 0.00009 -0.00008 0.00036 0.00028 2.06469 R12 2.06311 -0.00002 -0.00025 0.00039 0.00015 2.06325 R13 2.85622 -0.00005 -0.00027 0.00025 -0.00002 2.85620 R14 2.05852 0.00010 -0.00025 0.00063 0.00038 2.05891 R15 2.06006 0.00008 -0.00027 0.00064 0.00037 2.06043 R16 2.73807 -0.00014 0.00047 -0.00093 -0.00047 2.73760 R17 2.06021 0.00006 -0.00010 0.00032 0.00021 2.06042 R18 2.06321 0.00000 -0.00022 0.00040 0.00018 2.06339 R19 2.05879 0.00008 -0.00013 0.00039 0.00026 2.05906 R20 1.80899 0.00012 -0.00014 0.00044 0.00030 1.80929 R21 2.45588 0.00040 0.00058 -0.00024 0.00034 2.45622 A1 1.89525 0.00004 0.00015 -0.00001 0.00014 1.89539 A2 1.89079 0.00003 0.00014 -0.00009 0.00005 1.89084 A3 1.92304 -0.00002 -0.00023 0.00027 0.00004 1.92308 A4 1.89826 0.00004 0.00012 0.00004 0.00016 1.89842 A5 1.93160 -0.00004 -0.00009 -0.00006 -0.00015 1.93145 A6 1.92405 -0.00004 -0.00008 -0.00015 -0.00023 1.92382 A7 1.90601 -0.00003 -0.00001 -0.00021 -0.00022 1.90579 A8 1.92467 -0.00008 -0.00022 0.00000 -0.00022 1.92445 A9 1.83877 0.00001 -0.00037 0.00014 -0.00023 1.83855 A10 1.95299 0.00013 0.00064 -0.00019 0.00045 1.95344 A11 1.92114 -0.00004 0.00006 -0.00021 -0.00015 1.92099 A12 1.91686 0.00001 -0.00016 0.00048 0.00033 1.91718 A13 1.89512 0.00001 0.00009 0.00044 0.00053 1.89565 A14 1.87703 -0.00009 -0.00021 -0.00058 -0.00079 1.87624 A15 2.01179 0.00008 0.00032 -0.00050 -0.00018 2.01161 A16 1.86656 0.00002 0.00008 0.00009 0.00017 1.86674 A17 1.91151 -0.00001 0.00001 0.00050 0.00050 1.91202 A18 1.89635 -0.00002 -0.00030 0.00006 -0.00024 1.89611 A19 1.91777 0.00005 -0.00003 0.00037 0.00034 1.91811 A20 1.94168 0.00002 0.00014 -0.00007 0.00008 1.94176 A21 1.97263 -0.00005 -0.00012 -0.00008 -0.00020 1.97243 A22 1.86989 -0.00001 0.00017 -0.00019 -0.00002 1.86987 A23 1.86416 -0.00003 0.00011 -0.00055 -0.00044 1.86372 A24 1.89331 0.00002 -0.00026 0.00050 0.00024 1.89355 A25 1.96135 0.00000 0.00015 -0.00038 -0.00023 1.96112 A26 1.96142 0.00006 0.00015 0.00010 0.00025 1.96167 A27 1.88458 -0.00017 -0.00007 -0.00064 -0.00071 1.88387 A28 1.91039 -0.00004 0.00046 -0.00086 -0.00040 1.90999 A29 1.86876 0.00009 -0.00036 0.00099 0.00063 1.86939 A30 1.87266 0.00006 -0.00040 0.00091 0.00052 1.87318 A31 1.93547 -0.00002 -0.00016 0.00019 0.00003 1.93549 A32 1.94796 -0.00001 0.00011 -0.00027 -0.00015 1.94780 A33 1.91841 -0.00004 -0.00023 0.00009 -0.00014 1.91827 A34 1.87999 0.00003 0.00016 0.00005 0.00021 1.88020 A35 1.89522 0.00002 0.00002 0.00002 0.00004 1.89526 A36 1.88511 0.00002 0.00011 -0.00008 0.00003 1.88514 A37 1.90444 -0.00015 -0.00072 0.00025 -0.00047 1.90397 A38 1.95171 -0.00032 -0.00049 -0.00059 -0.00108 1.95063 D1 1.05111 -0.00005 0.00028 -0.00205 -0.00177 1.04935 D2 -3.07924 0.00003 0.00093 -0.00243 -0.00150 -3.08075 D3 -1.01187 0.00001 0.00042 -0.00178 -0.00136 -1.01323 D4 -1.04526 -0.00005 0.00031 -0.00217 -0.00187 -1.04713 D5 1.10757 0.00003 0.00095 -0.00255 -0.00160 1.10596 D6 -3.10824 0.00000 0.00044 -0.00190 -0.00146 -3.10970 D7 3.13714 -0.00005 0.00027 -0.00209 -0.00183 3.13531 D8 -0.99322 0.00003 0.00091 -0.00247 -0.00156 -0.99478 D9 1.07415 0.00000 0.00040 -0.00182 -0.00142 1.07274 D10 1.07288 0.00001 0.00304 0.00503 0.00807 1.08095 D11 -0.94108 0.00002 0.00302 0.00499 0.00801 -0.93307 D12 -3.05891 0.00006 0.00335 0.00567 0.00902 -3.04989 D13 -1.06304 0.00005 0.00291 0.00531 0.00821 -1.05483 D14 -3.07701 0.00006 0.00288 0.00527 0.00815 -3.06886 D15 1.08835 0.00010 0.00321 0.00595 0.00916 1.09751 D16 3.08355 -0.00002 0.00262 0.00497 0.00759 3.09113 D17 1.06958 -0.00001 0.00260 0.00493 0.00753 1.07711 D18 -1.04825 0.00003 0.00293 0.00561 0.00854 -1.03971 D19 -1.12375 -0.00001 -0.00172 -0.00158 -0.00329 -1.12704 D20 3.06325 -0.00004 -0.00189 -0.00159 -0.00348 3.05977 D21 0.97206 -0.00003 -0.00194 -0.00138 -0.00332 0.96875 D22 1.00149 -0.00003 -0.00146 -0.00197 -0.00343 0.99806 D23 -1.09470 -0.00005 -0.00163 -0.00198 -0.00361 -1.09831 D24 3.09730 -0.00004 -0.00168 -0.00178 -0.00345 3.09385 D25 3.14053 0.00002 -0.00105 -0.00203 -0.00308 3.13745 D26 1.04434 0.00000 -0.00122 -0.00204 -0.00326 1.04108 D27 -1.04684 0.00001 -0.00128 -0.00183 -0.00311 -1.04995 D28 -2.83795 0.00002 -0.00021 0.00078 0.00057 -2.83738 D29 1.39245 0.00007 -0.00002 0.00105 0.00103 1.39348 D30 -0.76534 -0.00007 -0.00075 0.00110 0.00034 -0.76499 D31 1.01126 -0.00004 -0.00108 -0.00266 -0.00374 1.00752 D32 -1.05656 -0.00008 -0.00136 -0.00261 -0.00397 -1.06053 D33 3.09159 -0.00007 -0.00104 -0.00316 -0.00419 3.08740 D34 -3.12925 0.00003 -0.00073 -0.00204 -0.00277 -3.13202 D35 1.08612 -0.00001 -0.00100 -0.00200 -0.00300 1.08312 D36 -1.04891 -0.00001 -0.00068 -0.00254 -0.00322 -1.05214 D37 -1.09608 0.00004 -0.00080 -0.00162 -0.00241 -1.09849 D38 3.11929 0.00000 -0.00107 -0.00158 -0.00265 3.11664 D39 0.98426 0.00000 -0.00075 -0.00212 -0.00287 0.98139 D40 -3.05560 0.00000 -0.00054 0.00090 0.00036 -3.05524 D41 -0.89150 -0.00001 0.00031 -0.00046 -0.00015 -0.89165 D42 1.17046 0.00000 -0.00014 0.00031 0.00018 1.17064 D43 -0.94456 0.00001 -0.00057 0.00094 0.00036 -0.94420 D44 1.21955 0.00001 0.00027 -0.00043 -0.00015 1.21939 D45 -3.00168 0.00001 -0.00017 0.00035 0.00018 -3.00150 D46 1.06573 0.00000 -0.00045 0.00068 0.00023 1.06596 D47 -3.05334 -0.00001 0.00040 -0.00069 -0.00029 -3.05363 D48 -0.99138 -0.00001 -0.00005 0.00009 0.00004 -0.99134 D49 -3.08848 0.00000 -0.00096 0.00329 0.00233 -3.08615 D50 1.07899 0.00005 -0.00090 0.00354 0.00264 1.08163 D51 -0.97046 0.00002 -0.00105 0.00358 0.00252 -0.96794 Item Value Threshold Converged? Maximum Force 0.000402 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.019987 0.001800 NO RMS Displacement 0.005192 0.001200 NO Predicted change in Energy=-2.788305D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.422934 1.215581 -1.745067 2 6 0 -2.539190 1.241321 -0.661826 3 1 0 -2.184100 2.205136 -0.296886 4 1 0 -3.599115 1.147017 -0.428542 5 6 0 -1.756358 0.103354 -0.022438 6 6 0 -0.267796 0.254291 -0.373574 7 1 0 0.094052 1.197625 0.040527 8 1 0 -0.193075 0.334064 -1.461177 9 6 0 0.629742 -0.885855 0.094174 10 1 0 0.278380 -1.831688 -0.324980 11 1 0 0.606715 -0.987349 1.181029 12 6 0 2.067736 -0.722738 -0.341717 13 1 0 2.681341 -1.583213 -0.076879 14 1 0 2.158238 -0.527849 -1.410666 15 6 0 -1.987075 0.085344 1.486598 16 1 0 -1.590153 0.988197 1.951488 17 1 0 -1.501559 -0.771972 1.957267 18 1 0 -3.054316 0.026131 1.698095 19 8 0 -2.279603 -1.091244 -0.607670 20 1 0 -2.031828 -1.840229 -0.065166 21 8 0 2.617545 0.422989 0.353755 22 8 0 3.837990 0.672074 -0.017586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089767 0.000000 3 H 1.770167 1.090050 0.000000 4 H 1.766732 1.089383 1.771784 0.000000 5 C 2.156114 1.522043 2.162354 2.156364 0.000000 6 C 2.729412 2.493300 2.735671 3.449299 1.536846 7 H 3.086080 2.725650 2.513742 3.723180 2.150677 8 H 2.414526 2.639381 2.969960 3.650799 2.137066 9 C 4.137351 3.890828 4.198196 4.721126 2.585653 10 H 4.312725 4.182769 4.728694 4.890642 2.824195 11 H 4.753284 4.273149 4.490527 4.983496 2.867416 12 C 5.088476 5.018343 5.162612 5.967974 3.925310 13 H 6.055553 5.964403 6.170292 6.857255 4.747699 14 H 4.913096 5.075091 5.250296 6.075924 4.201149 15 C 3.451242 2.501367 2.777256 2.719114 1.526677 16 H 3.796017 2.791800 2.624671 3.118604 2.169551 17 H 4.301927 3.462611 3.796082 3.711380 2.179529 18 H 3.697134 2.703935 3.079819 2.464908 2.156592 19 O 2.575977 2.347590 3.312375 2.604421 1.429457 20 H 3.508989 3.179524 4.054856 3.392944 1.963472 21 O 5.517217 5.319115 5.162865 6.307382 4.401672 22 O 6.517574 6.434867 6.220438 7.463577 5.623184 6 7 8 9 10 6 C 0.000000 7 H 1.091921 0.000000 8 H 1.093081 1.755931 0.000000 9 C 1.524564 2.151913 2.141109 0.000000 10 H 2.156845 3.056847 2.490722 1.092587 0.000000 11 H 2.173299 2.517475 3.060564 1.091826 1.757491 12 C 2.531859 2.780168 2.735195 1.511435 2.105194 13 H 3.487386 3.800120 3.722163 2.173621 2.428480 14 H 2.751898 3.056810 2.504819 2.174629 2.532306 15 C 2.538642 2.767558 3.459722 3.119263 3.476940 16 H 2.773655 2.555813 3.745130 3.448133 4.077435 17 H 2.829878 3.177921 3.823769 2.833113 3.082180 18 H 3.479736 3.745951 4.273467 4.120262 4.318702 19 O 2.431591 3.360554 2.667129 2.999843 2.677957 20 H 2.755711 3.709326 3.171342 2.831992 2.324788 21 O 2.980379 2.658231 3.346860 2.394121 3.319027 22 O 4.142312 3.781092 4.295078 3.568261 4.362813 11 12 13 14 15 11 H 0.000000 12 C 2.126818 0.000000 13 H 2.498292 1.089526 0.000000 14 H 3.055364 1.090332 1.779443 0.000000 15 C 2.823435 4.520755 5.198331 5.094483 0.000000 16 H 3.053296 4.643947 5.382572 5.258604 1.090327 17 H 2.256934 4.245894 4.721495 4.979627 1.091900 18 H 3.833750 5.563906 6.215970 6.094424 1.089605 19 O 3.397215 4.371028 5.013456 4.544959 2.419894 20 H 3.040118 4.258133 4.720186 4.592316 2.473420 21 O 2.591693 1.448676 2.052891 2.056268 4.753932 22 O 3.825115 2.276920 2.535286 2.490393 6.044684 16 17 18 19 20 16 H 0.000000 17 H 1.762407 0.000000 18 H 1.770183 1.764991 0.000000 19 O 3.368784 2.699294 2.676800 0.000000 20 H 3.501709 2.347891 2.763670 0.957435 0.000000 21 O 4.536181 4.578887 5.842495 5.215295 5.187902 22 O 5.782900 5.873338 7.131948 6.393938 6.385037 21 22 21 O 0.000000 22 O 1.299778 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 2.415664 -1.245781 -1.723378 2 6 0 2.531086 -1.254992 -0.639780 3 1 0 2.174051 -2.212440 -0.260270 4 1 0 3.591003 -1.158932 -0.407180 5 6 0 1.749773 -0.105933 -0.018630 6 6 0 0.261207 -0.259697 -0.368518 7 1 0 -0.102586 -1.195896 0.059826 8 1 0 0.187139 -0.356125 -1.454816 9 6 0 -0.634683 0.889089 0.080892 10 1 0 -0.281368 1.827727 -0.352551 11 1 0 -0.612270 1.007314 1.166067 12 6 0 -2.072641 0.721751 -0.353514 13 1 0 -2.684938 1.587274 -0.102458 14 1 0 -2.162705 0.510535 -1.419395 15 6 0 1.979423 -0.065022 1.490121 16 1 0 1.580590 -0.959900 1.968596 17 1 0 1.495059 0.800299 1.947129 18 1 0 3.046610 -0.004399 1.701484 19 8 0 2.275526 1.078578 -0.621844 20 1 0 2.028662 1.836279 -0.091156 21 8 0 -2.624953 -0.412147 0.359150 22 8 0 -3.845560 -0.664823 -0.009221 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4209456 0.6618370 0.6422029 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 482.4005332294 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 = 482.3861381693 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.75D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r034-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001243 -0.000264 -0.000170 Ang= -0.15 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045184739 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, 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 0.000001357 -0.000012415 0.000030953 2 6 0.000002167 -0.000013640 0.000031775 3 1 0.000007908 -0.000019917 -0.000001414 4 1 0.000017384 -0.000010525 0.000008636 5 6 -0.000038759 -0.000081905 -0.000000175 6 6 0.000058364 0.000026999 -0.000027414 7 1 -0.000000095 -0.000037435 -0.000007396 8 1 0.000017848 -0.000015126 0.000030263 9 6 -0.000056573 -0.000015332 -0.000011130 10 1 -0.000015689 0.000030574 0.000000494 11 1 0.000020154 0.000012747 -0.000030080 12 6 -0.000034391 0.000048771 0.000024548 13 1 -0.000013796 0.000020563 0.000010418 14 1 0.000005298 -0.000005331 0.000056102 15 6 -0.000000403 0.000031484 -0.000018210 16 1 -0.000011148 -0.000019166 -0.000031212 17 1 0.000001038 0.000010892 -0.000027546 18 1 0.000013696 0.000001014 -0.000008661 19 8 -0.000024255 0.000028229 0.000013384 20 1 -0.000011636 0.000048318 0.000002257 21 8 -0.000260620 -0.000137302 0.000045361 22 8 0.000322149 0.000108502 -0.000090956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000322149 RMS 0.000062062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000349018 RMS 0.000042252 Search for a local minimum. Step number 5 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.45D-06 DEPred=-2.79D-06 R= 8.78D-01 TightC=F SS= 1.41D+00 RLast= 2.94D-02 DXNew= 5.0454D-01 8.8106D-02 Trust test= 8.78D-01 RLast= 2.94D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00265 0.00296 0.00347 0.00416 0.00495 Eigenvalues --- 0.00743 0.01087 0.03440 0.03556 0.04246 Eigenvalues --- 0.04766 0.04848 0.05246 0.05316 0.05451 Eigenvalues --- 0.05572 0.05595 0.05664 0.06172 0.06833 Eigenvalues --- 0.08451 0.08745 0.11335 0.12337 0.12471 Eigenvalues --- 0.13559 0.15873 0.15994 0.16000 0.16000 Eigenvalues --- 0.16005 0.16012 0.16152 0.16197 0.16946 Eigenvalues --- 0.21956 0.22394 0.23289 0.26464 0.27930 Eigenvalues --- 0.29104 0.29634 0.30112 0.30256 0.33897 Eigenvalues --- 0.33966 0.34054 0.34103 0.34166 0.34237 Eigenvalues --- 0.34270 0.34319 0.34336 0.34343 0.34391 Eigenvalues --- 0.35147 0.36605 0.38730 0.53066 0.58154 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.15569692D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.79860 0.14356 0.04821 0.00964 Iteration 1 RMS(Cart)= 0.00123640 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05936 -0.00003 -0.00008 0.00005 -0.00004 2.05932 R2 2.05990 -0.00002 -0.00006 0.00005 -0.00001 2.05988 R3 2.05864 -0.00001 -0.00007 0.00007 0.00000 2.05864 R4 2.87624 -0.00009 -0.00011 -0.00014 -0.00025 2.87599 R5 2.90422 0.00005 -0.00011 0.00028 0.00017 2.90439 R6 2.88500 -0.00009 -0.00019 -0.00001 -0.00021 2.88479 R7 2.70128 -0.00006 0.00022 -0.00040 -0.00017 2.70111 R8 2.06343 -0.00003 -0.00007 0.00003 -0.00005 2.06339 R9 2.06562 -0.00003 -0.00009 0.00005 -0.00004 2.06558 R10 2.88101 -0.00007 -0.00009 -0.00008 -0.00016 2.88084 R11 2.06469 -0.00002 -0.00007 0.00006 -0.00001 2.06468 R12 2.06325 -0.00003 -0.00008 0.00003 -0.00006 2.06320 R13 2.85620 0.00001 -0.00007 0.00010 0.00003 2.85623 R14 2.05891 -0.00002 -0.00014 0.00014 0.00000 2.05890 R15 2.06043 -0.00006 -0.00014 0.00005 -0.00008 2.06035 R16 2.73760 -0.00002 0.00023 -0.00030 -0.00007 2.73753 R17 2.06042 -0.00003 -0.00006 0.00002 -0.00005 2.06037 R18 2.06339 -0.00002 -0.00008 0.00006 -0.00002 2.06337 R19 2.05906 -0.00001 -0.00008 0.00008 0.00000 2.05906 R20 1.80929 -0.00004 -0.00009 0.00008 -0.00001 1.80928 R21 2.45622 0.00035 0.00010 0.00044 0.00054 2.45676 A1 1.89539 0.00001 0.00001 0.00008 0.00009 1.89548 A2 1.89084 0.00002 0.00003 0.00005 0.00008 1.89092 A3 1.92308 -0.00001 -0.00006 0.00001 -0.00006 1.92302 A4 1.89842 0.00002 0.00000 0.00010 0.00010 1.89852 A5 1.93145 -0.00001 0.00001 -0.00009 -0.00009 1.93137 A6 1.92382 -0.00002 0.00002 -0.00014 -0.00012 1.92370 A7 1.90579 0.00002 0.00005 -0.00003 0.00002 1.90581 A8 1.92445 -0.00001 0.00001 -0.00032 -0.00031 1.92414 A9 1.83855 -0.00002 -0.00005 -0.00006 -0.00011 1.83844 A10 1.95344 -0.00002 0.00005 -0.00011 -0.00006 1.95338 A11 1.92099 0.00003 0.00003 0.00037 0.00041 1.92140 A12 1.91718 0.00000 -0.00011 0.00016 0.00005 1.91723 A13 1.89565 0.00001 -0.00009 0.00009 0.00000 1.89566 A14 1.87624 0.00002 0.00012 0.00006 0.00018 1.87642 A15 2.01161 -0.00002 0.00008 -0.00015 -0.00007 2.01154 A16 1.86674 0.00000 0.00000 0.00008 0.00008 1.86681 A17 1.91202 -0.00001 -0.00010 -0.00010 -0.00020 1.91182 A18 1.89611 0.00000 -0.00001 0.00004 0.00003 1.89614 A19 1.91811 -0.00002 -0.00007 0.00003 -0.00004 1.91807 A20 1.94176 0.00001 0.00002 -0.00003 -0.00001 1.94175 A21 1.97243 0.00001 0.00000 -0.00002 -0.00002 1.97241 A22 1.86987 0.00001 0.00005 0.00005 0.00010 1.86997 A23 1.86372 0.00002 0.00011 0.00006 0.00017 1.86388 A24 1.89355 -0.00002 -0.00010 -0.00009 -0.00019 1.89336 A25 1.96112 -0.00001 0.00008 -0.00014 -0.00006 1.96106 A26 1.96167 -0.00001 0.00000 0.00001 0.00001 1.96169 A27 1.88387 0.00008 0.00009 0.00011 0.00020 1.88408 A28 1.90999 0.00001 0.00020 -0.00024 -0.00004 1.90995 A29 1.86939 -0.00003 -0.00021 0.00017 -0.00004 1.86935 A30 1.87318 -0.00003 -0.00020 0.00012 -0.00008 1.87310 A31 1.93549 -0.00002 -0.00005 -0.00004 -0.00009 1.93540 A32 1.94780 -0.00003 0.00005 -0.00020 -0.00015 1.94765 A33 1.91827 0.00000 -0.00003 0.00002 -0.00001 1.91826 A34 1.88020 0.00002 0.00000 0.00012 0.00012 1.88032 A35 1.89526 0.00001 0.00000 0.00006 0.00006 1.89533 A36 1.88514 0.00001 0.00003 0.00006 0.00008 1.88522 A37 1.90397 -0.00004 -0.00011 -0.00018 -0.00029 1.90368 A38 1.95063 0.00010 0.00003 0.00014 0.00017 1.95080 D1 1.04935 0.00002 0.00043 0.00020 0.00062 1.04997 D2 -3.08075 0.00000 0.00053 -0.00018 0.00035 -3.08039 D3 -1.01323 -0.00001 0.00039 -0.00019 0.00020 -1.01303 D4 -1.04713 0.00002 0.00045 0.00015 0.00060 -1.04652 D5 1.10596 0.00000 0.00056 -0.00022 0.00033 1.10630 D6 -3.10970 -0.00002 0.00041 -0.00024 0.00017 -3.10953 D7 3.13531 0.00002 0.00043 0.00018 0.00061 3.13592 D8 -0.99478 0.00000 0.00054 -0.00020 0.00034 -0.99444 D9 1.07274 -0.00002 0.00039 -0.00021 0.00018 1.07292 D10 1.08095 -0.00001 -0.00089 -0.00078 -0.00167 1.07928 D11 -0.93307 -0.00002 -0.00091 -0.00095 -0.00186 -0.93493 D12 -3.04989 -0.00003 -0.00103 -0.00095 -0.00198 -3.05187 D13 -1.05483 0.00002 -0.00098 -0.00027 -0.00125 -1.05608 D14 -3.06886 0.00000 -0.00099 -0.00045 -0.00144 -3.07029 D15 1.09751 -0.00001 -0.00112 -0.00044 -0.00156 1.09595 D16 3.09113 0.00000 -0.00090 -0.00066 -0.00156 3.08957 D17 1.07711 -0.00001 -0.00091 -0.00083 -0.00175 1.07536 D18 -1.03971 -0.00002 -0.00104 -0.00083 -0.00187 -1.04158 D19 -1.12704 -0.00001 0.00032 -0.00031 0.00000 -1.12704 D20 3.05977 0.00000 0.00032 -0.00030 0.00002 3.05979 D21 0.96875 -0.00001 0.00027 -0.00025 0.00002 0.96876 D22 0.99806 -0.00001 0.00043 -0.00066 -0.00023 0.99783 D23 -1.09831 -0.00001 0.00043 -0.00065 -0.00022 -1.09853 D24 3.09385 -0.00001 0.00038 -0.00060 -0.00022 3.09363 D25 3.13745 0.00002 0.00043 -0.00015 0.00028 3.13773 D26 1.04108 0.00002 0.00043 -0.00013 0.00030 1.04137 D27 -1.04995 0.00002 0.00038 -0.00009 0.00029 -1.04965 D28 -2.83738 0.00003 -0.00018 0.00108 0.00090 -2.83648 D29 1.39348 0.00000 -0.00023 0.00096 0.00073 1.39421 D30 -0.76499 0.00000 -0.00025 0.00075 0.00050 -0.76450 D31 1.00752 0.00001 0.00052 -0.00012 0.00040 1.00792 D32 -1.06053 0.00001 0.00050 -0.00019 0.00031 -1.06022 D33 3.08740 0.00003 0.00061 -0.00004 0.00058 3.08798 D34 -3.13202 0.00000 0.00039 -0.00019 0.00020 -3.13182 D35 1.08312 -0.00001 0.00036 -0.00026 0.00011 1.08322 D36 -1.05214 0.00001 0.00048 -0.00011 0.00037 -1.05176 D37 -1.09849 -0.00001 0.00033 -0.00013 0.00020 -1.09830 D38 3.11664 -0.00001 0.00030 -0.00020 0.00010 3.11674 D39 0.98139 0.00001 0.00042 -0.00005 0.00037 0.98176 D40 -3.05524 0.00000 -0.00022 -0.00001 -0.00023 -3.05548 D41 -0.89165 0.00000 0.00011 -0.00044 -0.00032 -0.89197 D42 1.17064 0.00000 -0.00007 -0.00021 -0.00028 1.17036 D43 -0.94420 0.00000 -0.00024 0.00006 -0.00018 -0.94438 D44 1.21939 -0.00001 0.00010 -0.00037 -0.00027 1.21912 D45 -3.00150 -0.00001 -0.00009 -0.00014 -0.00023 -3.00173 D46 1.06596 0.00001 -0.00017 0.00010 -0.00007 1.06589 D47 -3.05363 0.00000 0.00016 -0.00032 -0.00016 -3.05379 D48 -0.99134 0.00000 -0.00002 -0.00010 -0.00012 -0.99146 D49 -3.08615 0.00002 -0.00073 0.00252 0.00179 -3.08436 D50 1.08163 0.00001 -0.00076 0.00253 0.00177 1.08341 D51 -0.96794 0.00003 -0.00079 0.00266 0.00188 -0.96606 Item Value Threshold Converged? Maximum Force 0.000349 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.003981 0.001800 NO RMS Displacement 0.001236 0.001200 NO Predicted change in Energy=-3.620975D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.423431 1.216432 -1.744475 2 6 0 -2.538920 1.241785 -0.661161 3 1 0 -2.182903 2.205150 -0.295956 4 1 0 -3.598712 1.147928 -0.427094 5 6 0 -1.756422 0.103116 -0.022933 6 6 0 -0.267802 0.253754 -0.374341 7 1 0 0.094086 1.197405 0.038937 8 1 0 -0.192960 0.332444 -1.461992 9 6 0 0.629689 -0.885795 0.094665 10 1 0 0.278531 -1.832025 -0.323751 11 1 0 0.606434 -0.986238 1.181583 12 6 0 2.067845 -0.722756 -0.340779 13 1 0 2.681502 -1.582832 -0.074772 14 1 0 2.158771 -0.529032 -1.409860 15 6 0 -1.986725 0.084610 1.486048 16 1 0 -1.589180 0.987075 1.951099 17 1 0 -1.501469 -0.773188 1.956081 18 1 0 -3.053942 0.025859 1.697800 19 8 0 -2.280734 -1.090696 -0.608591 20 1 0 -2.033667 -1.839924 -0.066112 21 8 0 2.617290 0.423788 0.353553 22 8 0 3.837354 0.674126 -0.019189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089747 0.000000 3 H 1.770204 1.090044 0.000000 4 H 1.766768 1.089383 1.771844 0.000000 5 C 2.155940 1.521908 2.162169 2.156156 0.000000 6 C 2.729606 2.493280 2.735270 3.449245 1.536934 7 H 3.085257 2.724854 2.512446 3.722418 2.150739 8 H 2.415829 2.640409 2.970950 3.651736 2.137264 9 C 4.138035 3.890752 4.197285 4.720979 2.585595 10 H 4.314179 4.183322 4.728447 4.891198 2.824234 11 H 4.753278 4.272358 4.488706 4.982546 2.867166 12 C 5.089437 5.018401 5.161734 5.967979 3.925317 13 H 6.056742 5.964488 6.169292 6.857279 4.747661 14 H 4.914793 5.075888 5.250397 6.076729 4.201418 15 C 3.450798 2.500896 2.776818 2.718320 1.526567 16 H 3.795503 2.791198 2.624018 3.117675 2.169367 17 H 4.301478 3.462134 3.795592 3.710612 2.179313 18 H 3.696520 2.703409 3.079461 2.463938 2.156490 19 O 2.575545 2.347316 3.312086 2.604121 1.429366 20 H 3.508579 3.179040 4.054347 3.392188 1.963195 21 O 5.517143 5.318389 5.161101 6.306542 4.401583 22 O 6.516758 6.433602 6.218049 7.462302 5.622846 6 7 8 9 10 6 C 0.000000 7 H 1.091896 0.000000 8 H 1.093059 1.755944 0.000000 9 C 1.524477 2.151673 2.141037 0.000000 10 H 2.156737 3.056633 2.490546 1.092582 0.000000 11 H 2.173193 2.517228 3.060464 1.091797 1.757528 12 C 2.531787 2.779734 2.735289 1.511452 2.105329 13 H 3.487289 3.799653 3.722256 2.173593 2.428654 14 H 2.751965 3.056553 2.505094 2.174619 2.532336 15 C 2.538572 2.768071 3.459762 3.118213 3.475664 16 H 2.773349 2.556166 3.745285 3.446355 4.075611 17 H 2.829736 3.178753 3.823328 2.831851 3.080125 18 H 3.479694 3.746255 4.273581 4.119501 4.317843 19 O 2.431936 3.360724 2.666912 3.001186 2.679653 20 H 2.756224 3.709951 3.171098 2.833668 2.326520 21 O 2.980352 2.657823 3.346947 2.394282 3.319220 22 O 4.141879 3.780113 4.294399 3.568674 4.363344 11 12 13 14 15 11 H 0.000000 12 C 2.126672 0.000000 13 H 2.498052 1.089525 0.000000 14 H 3.055220 1.090289 1.779382 0.000000 15 C 2.822035 4.519809 5.197005 5.093915 0.000000 16 H 3.050711 4.642204 5.380269 5.257543 1.090301 17 H 2.255768 4.244775 4.719866 4.978607 1.091889 18 H 3.832645 5.563176 6.214919 6.094081 1.089607 19 O 3.398731 4.372327 5.015072 4.546065 2.419773 20 H 3.042310 4.259801 4.722180 4.593543 2.472900 21 O 2.591785 1.448637 2.052829 2.056144 4.753371 22 O 3.825901 2.277249 2.536325 2.489818 6.044267 16 17 18 19 20 16 H 0.000000 17 H 1.762453 0.000000 18 H 1.770205 1.765037 0.000000 19 O 3.368589 2.699187 2.676562 0.000000 20 H 3.501233 2.347429 2.762877 0.957428 0.000000 21 O 4.534736 4.578757 5.841936 5.216322 5.189596 22 O 5.781630 5.873623 7.131498 6.394763 6.386825 21 22 21 O 0.000000 22 O 1.300063 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 2.415643 -1.249134 -1.721035 2 6 0 2.530315 -1.256648 -0.637364 3 1 0 2.172105 -2.213076 -0.256409 4 1 0 3.590129 -1.161019 -0.404111 5 6 0 1.749658 -0.105933 -0.018792 6 6 0 0.260987 -0.259436 -0.368740 7 1 0 -0.103090 -1.195338 0.059948 8 1 0 0.186755 -0.356103 -1.454983 9 6 0 -0.634544 0.889568 0.080535 10 1 0 -0.281188 1.827984 -0.353341 11 1 0 -0.611854 1.008076 1.165644 12 6 0 -2.072716 0.722163 -0.353194 13 1 0 -2.684831 1.587780 -0.102020 14 1 0 -2.163277 0.510819 -1.418963 15 6 0 1.978931 -0.062725 1.489841 16 1 0 1.579244 -0.956513 1.969582 17 1 0 1.495068 0.803760 1.945146 18 1 0 3.046114 -0.002583 1.701373 19 8 0 2.276781 1.076897 -0.623887 20 1 0 2.030838 1.835559 -0.094159 21 8 0 -2.624955 -0.411542 0.359754 22 8 0 -3.845257 -0.665623 -0.009665 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4207021 0.6618802 0.6422059 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 482.4020430486 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 = 482.3876468992 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.75D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r034-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000631 0.000019 0.000065 Ang= 0.07 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045185090 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, 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 -0.000003087 0.000001982 0.000014522 2 6 -0.000005085 0.000034330 -0.000004402 3 1 -0.000006810 -0.000008419 -0.000011183 4 1 0.000015399 0.000001166 -0.000004569 5 6 -0.000026892 0.000012117 -0.000008371 6 6 0.000006507 -0.000001362 -0.000007871 7 1 -0.000013437 -0.000017237 -0.000006410 8 1 -0.000001445 -0.000003374 0.000017373 9 6 -0.000011602 -0.000011690 -0.000000404 10 1 0.000000653 0.000014796 0.000006564 11 1 0.000005089 0.000002944 -0.000015455 12 6 0.000015323 0.000022145 -0.000016688 13 1 -0.000013822 0.000010769 0.000008281 14 1 0.000003333 -0.000006849 0.000026988 15 6 0.000007319 -0.000006541 0.000013127 16 1 -0.000004996 -0.000013751 -0.000010829 17 1 -0.000007180 0.000011689 0.000000783 18 1 0.000018070 0.000001467 -0.000003698 19 8 0.000043624 -0.000028531 0.000030897 20 1 -0.000017045 0.000013584 -0.000016520 21 8 -0.000057278 -0.000049715 0.000018537 22 8 0.000053363 0.000020481 -0.000030671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057278 RMS 0.000018528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062579 RMS 0.000010655 Search for a local minimum. Step number 6 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.52D-07 DEPred=-3.62D-07 R= 9.71D-01 Trust test= 9.71D-01 RLast= 6.43D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00262 0.00296 0.00347 0.00421 0.00494 Eigenvalues --- 0.00557 0.01080 0.03444 0.03550 0.04322 Eigenvalues --- 0.04767 0.04849 0.05242 0.05315 0.05460 Eigenvalues --- 0.05576 0.05598 0.05664 0.06311 0.07180 Eigenvalues --- 0.08451 0.08818 0.11341 0.12298 0.12488 Eigenvalues --- 0.13547 0.15857 0.15961 0.16000 0.16001 Eigenvalues --- 0.16005 0.16011 0.16149 0.16740 0.17289 Eigenvalues --- 0.21974 0.22317 0.23381 0.26470 0.27929 Eigenvalues --- 0.29028 0.29575 0.30174 0.31854 0.33943 Eigenvalues --- 0.33966 0.34041 0.34078 0.34198 0.34257 Eigenvalues --- 0.34280 0.34324 0.34335 0.34348 0.34438 Eigenvalues --- 0.34689 0.36544 0.38916 0.52342 0.54481 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.93513003D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.17812 -0.14984 -0.01969 -0.00803 -0.00056 Iteration 1 RMS(Cart)= 0.00052245 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05932 -0.00002 0.00001 -0.00005 -0.00004 2.05928 R2 2.05988 -0.00001 0.00001 -0.00004 -0.00003 2.05985 R3 2.05864 -0.00002 0.00001 -0.00005 -0.00004 2.05860 R4 2.87599 0.00002 -0.00003 0.00009 0.00006 2.87605 R5 2.90439 -0.00001 0.00004 -0.00003 0.00001 2.90439 R6 2.88479 0.00000 -0.00001 0.00000 -0.00001 2.88478 R7 2.70111 0.00000 -0.00006 -0.00005 -0.00011 2.70100 R8 2.06339 -0.00002 0.00000 -0.00007 -0.00007 2.06332 R9 2.06558 -0.00002 0.00001 -0.00006 -0.00005 2.06553 R10 2.88084 -0.00001 -0.00002 -0.00003 -0.00005 2.88079 R11 2.06468 -0.00002 0.00001 -0.00005 -0.00004 2.06464 R12 2.06320 -0.00002 0.00000 -0.00005 -0.00005 2.06315 R13 2.85623 0.00000 0.00001 0.00001 0.00002 2.85625 R14 2.05890 -0.00001 0.00002 -0.00004 -0.00002 2.05889 R15 2.06035 -0.00003 0.00001 -0.00008 -0.00008 2.06027 R16 2.73753 -0.00003 -0.00004 -0.00013 -0.00017 2.73735 R17 2.06037 -0.00002 0.00000 -0.00006 -0.00006 2.06031 R18 2.06337 -0.00001 0.00001 -0.00003 -0.00003 2.06335 R19 2.05906 -0.00002 0.00001 -0.00005 -0.00004 2.05902 R20 1.80928 -0.00002 0.00001 -0.00005 -0.00004 1.80924 R21 2.45676 0.00006 0.00009 0.00013 0.00022 2.45698 A1 1.89548 -0.00001 0.00002 -0.00004 -0.00002 1.89546 A2 1.89092 0.00000 0.00001 -0.00003 -0.00002 1.89091 A3 1.92302 0.00000 0.00000 0.00001 0.00001 1.92303 A4 1.89852 0.00000 0.00002 0.00000 0.00002 1.89855 A5 1.93137 0.00001 -0.00002 0.00007 0.00006 1.93142 A6 1.92370 0.00000 -0.00003 -0.00002 -0.00005 1.92365 A7 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A8 1.92414 0.00000 -0.00005 0.00005 0.00000 1.92413 A9 1.83844 0.00001 -0.00001 0.00021 0.00020 1.83864 A10 1.95338 0.00000 -0.00002 -0.00008 -0.00010 1.95328 A11 1.92140 -0.00001 0.00007 -0.00015 -0.00008 1.92131 A12 1.91723 0.00000 0.00002 -0.00002 0.00000 1.91724 A13 1.89566 0.00000 0.00001 -0.00005 -0.00004 1.89562 A14 1.87642 0.00000 0.00002 -0.00001 0.00001 1.87642 A15 2.01154 0.00000 -0.00003 -0.00001 -0.00004 2.01149 A16 1.86681 0.00000 0.00002 0.00003 0.00005 1.86686 A17 1.91182 0.00000 -0.00002 0.00004 0.00002 1.91184 A18 1.89614 0.00000 0.00001 0.00000 0.00001 1.89615 A19 1.91807 -0.00001 0.00000 -0.00002 -0.00002 1.91805 A20 1.94175 0.00000 0.00000 0.00000 0.00000 1.94175 A21 1.97241 0.00001 0.00000 0.00004 0.00003 1.97245 A22 1.86997 0.00000 0.00001 0.00001 0.00002 1.86999 A23 1.86388 0.00000 0.00001 0.00003 0.00004 1.86392 A24 1.89336 -0.00001 -0.00002 -0.00006 -0.00008 1.89328 A25 1.96106 -0.00001 -0.00002 -0.00007 -0.00009 1.96097 A26 1.96169 0.00000 0.00000 0.00003 0.00003 1.96172 A27 1.88408 0.00001 0.00002 0.00005 0.00006 1.88414 A28 1.90995 0.00000 -0.00003 0.00001 -0.00002 1.90993 A29 1.86935 0.00000 0.00002 -0.00003 -0.00001 1.86934 A30 1.87310 0.00000 0.00001 0.00002 0.00003 1.87313 A31 1.93540 -0.00001 -0.00001 -0.00004 -0.00005 1.93535 A32 1.94765 0.00001 -0.00004 0.00007 0.00003 1.94768 A33 1.91826 0.00000 0.00000 -0.00001 -0.00001 1.91825 A34 1.88032 0.00000 0.00002 0.00000 0.00002 1.88035 A35 1.89533 0.00000 0.00001 0.00001 0.00002 1.89535 A36 1.88522 0.00000 0.00001 -0.00002 0.00000 1.88522 A37 1.90368 0.00002 -0.00004 0.00014 0.00010 1.90378 A38 1.95080 0.00000 0.00001 0.00000 0.00002 1.95082 D1 1.04997 0.00000 0.00005 0.00006 0.00011 1.05008 D2 -3.08039 0.00000 -0.00001 0.00000 -0.00002 -3.08041 D3 -1.01303 0.00000 -0.00002 0.00012 0.00010 -1.01293 D4 -1.04652 0.00000 0.00004 0.00005 0.00010 -1.04643 D5 1.10630 0.00000 -0.00002 -0.00001 -0.00003 1.10626 D6 -3.10953 0.00000 -0.00003 0.00011 0.00008 -3.10944 D7 3.13592 0.00000 0.00005 0.00002 0.00007 3.13599 D8 -0.99444 0.00000 -0.00002 -0.00005 -0.00006 -0.99451 D9 1.07292 0.00000 -0.00002 0.00007 0.00005 1.07297 D10 1.07928 0.00000 -0.00018 0.00001 -0.00017 1.07911 D11 -0.93493 0.00000 -0.00021 0.00000 -0.00021 -0.93515 D12 -3.05187 0.00000 -0.00022 0.00002 -0.00020 -3.05207 D13 -1.05608 0.00000 -0.00010 -0.00001 -0.00010 -1.05618 D14 -3.07029 0.00000 -0.00013 -0.00001 -0.00014 -3.07043 D15 1.09595 0.00000 -0.00014 0.00001 -0.00013 1.09582 D16 3.08957 0.00001 -0.00016 0.00018 0.00002 3.08960 D17 1.07536 0.00001 -0.00019 0.00017 -0.00002 1.07534 D18 -1.04158 0.00001 -0.00020 0.00019 -0.00001 -1.04159 D19 -1.12704 0.00001 -0.00003 -0.00002 -0.00004 -1.12708 D20 3.05979 0.00001 -0.00002 -0.00003 -0.00006 3.05973 D21 0.96876 0.00000 -0.00002 -0.00005 -0.00006 0.96870 D22 0.99783 0.00001 -0.00008 -0.00003 -0.00011 0.99771 D23 -1.09853 0.00000 -0.00008 -0.00005 -0.00013 -1.09866 D24 3.09363 0.00000 -0.00007 -0.00006 -0.00013 3.09349 D25 3.13773 -0.00001 0.00000 -0.00029 -0.00029 3.13744 D26 1.04137 -0.00001 0.00001 -0.00031 -0.00030 1.04107 D27 -1.04965 -0.00001 0.00001 -0.00032 -0.00030 -1.04996 D28 -2.83648 0.00000 0.00018 0.00040 0.00058 -2.83590 D29 1.39421 0.00000 0.00016 0.00035 0.00051 1.39472 D30 -0.76450 0.00001 0.00013 0.00056 0.00069 -0.76381 D31 1.00792 0.00000 0.00001 -0.00026 -0.00025 1.00767 D32 -1.06022 0.00000 -0.00001 -0.00026 -0.00027 -1.06049 D33 3.08798 0.00000 0.00002 -0.00021 -0.00019 3.08778 D34 -3.13182 0.00000 -0.00002 -0.00030 -0.00031 -3.13213 D35 1.08322 0.00000 -0.00003 -0.00030 -0.00033 1.08289 D36 -1.05176 0.00000 0.00000 -0.00025 -0.00025 -1.05202 D37 -1.09830 0.00000 0.00000 -0.00024 -0.00024 -1.09854 D38 3.11674 0.00000 -0.00002 -0.00024 -0.00025 3.11649 D39 0.98176 0.00000 0.00001 -0.00019 -0.00018 0.98158 D40 -3.05548 0.00000 -0.00001 -0.00007 -0.00008 -3.05556 D41 -0.89197 0.00000 -0.00007 -0.00008 -0.00016 -0.89213 D42 1.17036 0.00000 -0.00004 -0.00002 -0.00006 1.17030 D43 -0.94438 0.00000 0.00000 -0.00005 -0.00005 -0.94443 D44 1.21912 0.00000 -0.00006 -0.00007 -0.00013 1.21900 D45 -3.00173 0.00000 -0.00003 0.00000 -0.00003 -3.00176 D46 1.06589 0.00000 0.00001 -0.00005 -0.00005 1.06585 D47 -3.05379 0.00000 -0.00005 -0.00007 -0.00012 -3.05391 D48 -0.99146 0.00000 -0.00002 0.00000 -0.00002 -0.99148 D49 -3.08436 0.00001 0.00042 0.00191 0.00233 -3.08203 D50 1.08341 0.00001 0.00042 0.00199 0.00241 1.08582 D51 -0.96606 0.00001 0.00044 0.00198 0.00242 -0.96364 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.003638 0.001800 NO RMS Displacement 0.000522 0.001200 YES Predicted change in Energy=-7.247652D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.423219 1.216814 -1.744424 2 6 0 -2.538767 1.241978 -0.661133 3 1 0 -2.182749 2.205259 -0.295764 4 1 0 -3.598559 1.148100 -0.427164 5 6 0 -1.756390 0.103106 -0.023046 6 6 0 -0.267710 0.253770 -0.374200 7 1 0 0.094062 1.197370 0.039202 8 1 0 -0.192680 0.332491 -1.461810 9 6 0 0.629644 -0.885801 0.094928 10 1 0 0.278374 -1.832013 -0.323380 11 1 0 0.606390 -0.986102 1.181832 12 6 0 2.067856 -0.722968 -0.340444 13 1 0 2.681328 -1.583095 -0.074215 14 1 0 2.158913 -0.529506 -1.409519 15 6 0 -1.986771 0.084369 1.485914 16 1 0 -1.589122 0.986692 1.951075 17 1 0 -1.501683 -0.773563 1.955844 18 1 0 -3.053989 0.025746 1.697583 19 8 0 -2.280472 -1.090657 -0.608869 20 1 0 -2.033901 -1.839898 -0.066216 21 8 0 2.617415 0.423532 0.353678 22 8 0 3.836667 0.675363 -0.021114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089726 0.000000 3 H 1.770160 1.090025 0.000000 4 H 1.766725 1.089364 1.771827 0.000000 5 C 2.155957 1.521939 2.162223 2.156132 0.000000 6 C 2.729686 2.493308 2.735295 3.449230 1.536939 7 H 3.085191 2.724747 2.512352 3.722281 2.150689 8 H 2.416030 2.640525 2.971077 3.651811 2.137253 9 C 4.138136 3.890745 4.197243 4.720914 2.585539 10 H 4.314315 4.183274 4.728367 4.891058 2.824031 11 H 4.753350 4.272338 4.488582 4.982497 2.867200 12 C 5.089564 5.018448 5.161797 5.967970 3.925302 13 H 6.056855 5.964470 6.169276 6.857185 4.747551 14 H 4.915051 5.076064 5.250659 6.076830 4.201441 15 C 3.450796 2.500913 2.776861 2.718317 1.526560 16 H 3.795442 2.791169 2.624039 3.117676 2.169298 17 H 4.301489 3.462154 3.795651 3.710579 2.179318 18 H 3.696475 2.703371 3.079411 2.463896 2.156458 19 O 2.575710 2.347473 3.312197 2.604304 1.429307 20 H 3.508766 3.179116 4.054399 3.392133 1.963197 21 O 5.517184 5.318449 5.161191 6.306587 4.401677 22 O 6.515300 6.432483 6.216863 7.461296 5.622257 6 7 8 9 10 6 C 0.000000 7 H 1.091861 0.000000 8 H 1.093033 1.755925 0.000000 9 C 1.524449 2.151639 2.141000 0.000000 10 H 2.156683 3.056566 2.490581 1.092561 0.000000 11 H 2.173147 2.517068 3.060399 1.091770 1.757505 12 C 2.531802 2.779872 2.735228 1.511462 2.105355 13 H 3.487247 3.799710 3.722206 2.173531 2.428628 14 H 2.752072 3.056877 2.505147 2.174619 2.532321 15 C 2.538483 2.767962 3.459682 3.117964 3.475190 16 H 2.773123 2.555925 3.745105 3.445930 4.075019 17 H 2.829701 3.178757 3.823245 2.831635 3.079575 18 H 3.479603 3.746086 4.273517 4.119293 4.317430 19 O 2.431823 3.360576 2.666783 3.001011 2.679329 20 H 2.756399 3.710032 3.171286 2.833856 2.326544 21 O 2.980364 2.658012 3.346777 2.394272 3.319188 22 O 4.141053 3.779315 4.292878 3.568711 4.363456 11 12 13 14 15 11 H 0.000000 12 C 2.126604 0.000000 13 H 2.497884 1.089517 0.000000 14 H 3.055144 1.090247 1.779327 0.000000 15 C 2.821854 4.519665 5.196691 5.093826 0.000000 16 H 3.050233 4.641926 5.379810 5.257396 1.090269 17 H 2.255713 4.244656 4.719541 4.978472 1.091875 18 H 3.832520 5.563041 6.214620 6.093992 1.089585 19 O 3.398752 4.372093 5.014760 4.545775 2.419723 20 H 3.042651 4.259946 4.722224 4.593613 2.472677 21 O 2.591742 1.448545 2.052738 2.056057 4.753474 22 O 3.826517 2.277278 2.537372 2.488822 6.044241 16 17 18 19 20 16 H 0.000000 17 H 1.762431 0.000000 18 H 1.770172 1.765006 0.000000 19 O 3.368479 2.699039 2.676640 0.000000 20 H 3.500986 2.347137 2.762643 0.957409 0.000000 21 O 4.534730 4.578966 5.842015 5.216182 5.189814 22 O 5.781491 5.874158 7.131414 6.394034 6.386872 21 22 21 O 0.000000 22 O 1.300179 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 2.415090 -1.251788 -1.719559 2 6 0 2.529962 -1.257761 -0.635921 3 1 0 2.171724 -2.213594 -0.253555 4 1 0 3.589813 -1.161904 -0.403024 5 6 0 1.749600 -0.106006 -0.018837 6 6 0 0.260810 -0.259850 -0.368145 7 1 0 -0.103170 -1.195131 0.061889 8 1 0 0.186241 -0.357906 -1.454213 9 6 0 -0.634431 0.889813 0.079924 10 1 0 -0.280946 1.827640 -0.355068 11 1 0 -0.611593 1.009540 1.164869 12 6 0 -2.072730 0.722187 -0.353338 13 1 0 -2.684558 1.588223 -0.102950 14 1 0 -2.163576 0.509774 -1.418827 15 6 0 1.979152 -0.060692 1.489685 16 1 0 1.579352 -0.953700 1.970707 17 1 0 1.495586 0.806535 1.943858 18 1 0 3.046368 -0.000500 1.700922 19 8 0 2.276510 1.075967 -0.625651 20 1 0 2.031192 1.835330 -0.096671 21 8 0 -2.625081 -0.410537 0.360895 22 8 0 -3.844641 -0.666514 -0.010068 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4200408 0.6619665 0.6422694 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 482.4087409799 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 = 482.3943445085 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.75D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r034-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000599 -0.000021 0.000005 Ang= 0.07 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045185121 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, 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 0.000000014 -0.000000017 -0.000000034 2 6 -0.000004161 -0.000004793 -0.000002258 3 1 -0.000000266 -0.000003620 -0.000002382 4 1 0.000000882 0.000003912 -0.000002457 5 6 0.000015804 0.000026567 0.000015694 6 6 -0.000005630 -0.000005437 -0.000003705 7 1 -0.000000077 0.000002611 -0.000002822 8 1 -0.000000419 0.000000618 0.000000502 9 6 0.000007146 -0.000001720 0.000001978 10 1 0.000003354 0.000003082 0.000002792 11 1 -0.000002539 -0.000001175 0.000002296 12 6 0.000002648 -0.000006193 -0.000027226 13 1 -0.000007533 -0.000002194 0.000007651 14 1 0.000002458 -0.000001729 0.000004494 15 6 -0.000001883 -0.000006596 0.000000908 16 1 -0.000000082 0.000001779 0.000003126 17 1 -0.000001666 0.000005884 0.000002166 18 1 0.000002668 0.000001496 0.000002598 19 8 0.000000666 -0.000024375 -0.000008457 20 1 -0.000009380 0.000008632 -0.000003473 21 8 0.000041076 0.000009826 0.000006637 22 8 -0.000043077 -0.000006559 0.000001975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043077 RMS 0.000010375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042476 RMS 0.000005608 Search for a local minimum. Step number 7 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -3.07D-08 DEPred=-7.25D-08 R= 4.24D-01 Trust test= 4.24D-01 RLast= 4.43D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00248 0.00291 0.00316 0.00348 0.00424 Eigenvalues --- 0.00496 0.01077 0.03441 0.03566 0.04402 Eigenvalues --- 0.04782 0.04854 0.05262 0.05305 0.05463 Eigenvalues --- 0.05578 0.05597 0.05672 0.06661 0.07228 Eigenvalues --- 0.08454 0.08813 0.11343 0.12351 0.12491 Eigenvalues --- 0.13520 0.15887 0.15996 0.16000 0.16005 Eigenvalues --- 0.16007 0.16133 0.16223 0.16711 0.17280 Eigenvalues --- 0.21992 0.22411 0.23648 0.26491 0.28096 Eigenvalues --- 0.29230 0.29615 0.30336 0.31875 0.33909 Eigenvalues --- 0.33966 0.34060 0.34122 0.34230 0.34253 Eigenvalues --- 0.34289 0.34329 0.34337 0.34348 0.34504 Eigenvalues --- 0.35037 0.36767 0.39418 0.54034 0.65226 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-7.58072056D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.31327 -0.25106 -0.03796 -0.01657 -0.00769 Iteration 1 RMS(Cart)= 0.00046858 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05928 0.00000 0.00000 -0.00001 -0.00001 2.05927 R2 2.05985 0.00000 0.00000 -0.00002 -0.00002 2.05983 R3 2.05860 0.00000 0.00000 -0.00001 -0.00001 2.05859 R4 2.87605 0.00000 0.00002 -0.00002 0.00000 2.87605 R5 2.90439 0.00000 0.00002 0.00001 0.00003 2.90443 R6 2.88478 0.00001 0.00000 0.00002 0.00003 2.88481 R7 2.70100 0.00002 -0.00007 0.00004 -0.00003 2.70097 R8 2.06332 0.00000 -0.00001 0.00000 -0.00001 2.06330 R9 2.06553 0.00000 -0.00001 -0.00001 -0.00001 2.06552 R10 2.88079 0.00000 -0.00002 0.00001 -0.00001 2.88078 R11 2.06464 0.00000 0.00000 -0.00002 -0.00002 2.06462 R12 2.06315 0.00000 -0.00001 0.00000 -0.00001 2.06314 R13 2.85625 0.00000 0.00001 -0.00001 0.00001 2.85626 R14 2.05889 0.00000 0.00001 0.00000 0.00001 2.05890 R15 2.06027 0.00000 -0.00001 -0.00002 -0.00003 2.06023 R16 2.73735 0.00001 -0.00008 0.00000 -0.00008 2.73728 R17 2.06031 0.00000 -0.00001 0.00000 -0.00001 2.06030 R18 2.06335 0.00000 0.00000 -0.00002 -0.00001 2.06333 R19 2.05902 0.00000 0.00000 -0.00001 -0.00001 2.05901 R20 1.80924 -0.00001 0.00000 -0.00003 -0.00003 1.80921 R21 2.45698 -0.00004 0.00010 -0.00007 0.00003 2.45701 A1 1.89546 0.00000 0.00000 -0.00001 -0.00001 1.89545 A2 1.89091 0.00000 0.00000 0.00000 0.00000 1.89090 A3 1.92303 0.00000 0.00001 -0.00001 0.00000 1.92303 A4 1.89855 0.00000 0.00001 0.00000 0.00001 1.89856 A5 1.93142 0.00000 0.00001 -0.00003 -0.00002 1.93140 A6 1.92365 0.00001 -0.00003 0.00005 0.00002 1.92367 A7 1.90581 0.00000 0.00000 -0.00003 -0.00003 1.90578 A8 1.92413 0.00000 -0.00002 0.00001 -0.00001 1.92413 A9 1.83864 0.00000 0.00006 -0.00008 -0.00002 1.83862 A10 1.95328 0.00000 -0.00005 0.00006 0.00001 1.95329 A11 1.92131 0.00000 -0.00001 0.00001 0.00000 1.92131 A12 1.91724 0.00000 0.00002 0.00002 0.00004 1.91728 A13 1.89562 0.00000 0.00000 0.00000 -0.00001 1.89562 A14 1.87642 0.00000 0.00000 -0.00001 -0.00001 1.87641 A15 2.01149 0.00001 -0.00004 0.00005 0.00001 2.01150 A16 1.86686 0.00000 0.00002 -0.00003 -0.00001 1.86685 A17 1.91184 0.00000 0.00001 0.00001 0.00001 1.91185 A18 1.89615 0.00000 0.00001 -0.00001 0.00000 1.89615 A19 1.91805 0.00000 0.00000 0.00000 0.00000 1.91805 A20 1.94175 0.00000 0.00000 0.00001 0.00001 1.94176 A21 1.97245 0.00000 0.00001 0.00000 0.00000 1.97245 A22 1.86999 0.00000 0.00001 -0.00001 0.00000 1.86999 A23 1.86392 0.00000 0.00001 -0.00003 -0.00002 1.86391 A24 1.89328 0.00000 -0.00002 0.00003 0.00001 1.89329 A25 1.96097 -0.00001 -0.00004 -0.00007 -0.00011 1.96085 A26 1.96172 0.00000 0.00001 0.00003 0.00005 1.96177 A27 1.88414 -0.00001 0.00001 -0.00002 -0.00001 1.88413 A28 1.90993 0.00000 -0.00003 0.00004 0.00001 1.90994 A29 1.86934 0.00000 0.00002 0.00000 0.00003 1.86937 A30 1.87313 0.00000 0.00003 0.00002 0.00005 1.87318 A31 1.93535 0.00000 -0.00002 0.00002 0.00000 1.93534 A32 1.94768 0.00000 -0.00001 0.00002 0.00001 1.94769 A33 1.91825 0.00000 0.00000 0.00002 0.00002 1.91827 A34 1.88035 0.00000 0.00001 -0.00002 -0.00001 1.88034 A35 1.89535 0.00000 0.00001 -0.00002 -0.00001 1.89534 A36 1.88522 0.00000 0.00000 -0.00001 -0.00001 1.88521 A37 1.90378 0.00000 0.00002 0.00002 0.00004 1.90382 A38 1.95082 -0.00001 -0.00001 -0.00001 -0.00002 1.95080 D1 1.05008 0.00000 0.00002 -0.00002 0.00000 1.05009 D2 -3.08041 0.00000 -0.00005 0.00004 -0.00001 -3.08042 D3 -1.01293 0.00000 0.00000 0.00003 0.00003 -1.01291 D4 -1.04643 0.00000 0.00001 0.00002 0.00003 -1.04640 D5 1.10626 0.00000 -0.00006 0.00008 0.00002 1.10628 D6 -3.10944 0.00000 -0.00001 0.00006 0.00005 -3.10939 D7 3.13599 0.00000 0.00001 0.00001 0.00001 3.13600 D8 -0.99451 0.00000 -0.00006 0.00007 0.00000 -0.99450 D9 1.07297 0.00000 -0.00002 0.00005 0.00004 1.07301 D10 1.07911 0.00000 -0.00006 -0.00009 -0.00015 1.07896 D11 -0.93515 0.00000 -0.00009 -0.00004 -0.00013 -0.93528 D12 -3.05207 0.00000 -0.00008 -0.00005 -0.00013 -3.05220 D13 -1.05618 0.00000 -0.00001 -0.00012 -0.00013 -1.05631 D14 -3.07043 0.00000 -0.00004 -0.00007 -0.00011 -3.07054 D15 1.09582 0.00000 -0.00003 -0.00008 -0.00011 1.09571 D16 3.08960 0.00000 0.00001 -0.00020 -0.00019 3.08941 D17 1.07534 0.00000 -0.00002 -0.00015 -0.00017 1.07517 D18 -1.04159 0.00000 -0.00001 -0.00016 -0.00017 -1.04176 D19 -1.12708 0.00000 -0.00003 0.00008 0.00006 -1.12703 D20 3.05973 0.00000 -0.00003 0.00009 0.00006 3.05979 D21 0.96870 0.00000 -0.00002 0.00008 0.00005 0.96875 D22 0.99771 0.00000 -0.00007 0.00009 0.00002 0.99773 D23 -1.09866 0.00000 -0.00007 0.00010 0.00003 -1.09863 D24 3.09349 0.00000 -0.00007 0.00009 0.00002 3.09352 D25 3.13744 0.00000 -0.00010 0.00016 0.00006 3.13750 D26 1.04107 0.00000 -0.00010 0.00016 0.00006 1.04114 D27 -1.04996 0.00000 -0.00010 0.00016 0.00006 -1.04990 D28 -2.83590 0.00000 0.00025 0.00043 0.00069 -2.83521 D29 1.39472 0.00001 0.00023 0.00050 0.00073 1.39545 D30 -0.76381 0.00000 0.00028 0.00041 0.00069 -0.76312 D31 1.00767 0.00000 -0.00010 0.00001 -0.00010 1.00757 D32 -1.06049 0.00000 -0.00011 0.00001 -0.00010 -1.06059 D33 3.08778 0.00000 -0.00009 -0.00003 -0.00012 3.08767 D34 -3.13213 0.00000 -0.00013 0.00004 -0.00008 -3.13222 D35 1.08289 0.00000 -0.00014 0.00005 -0.00009 1.08280 D36 -1.05202 0.00000 -0.00011 0.00001 -0.00011 -1.05212 D37 -1.09854 0.00000 -0.00009 0.00000 -0.00009 -1.09863 D38 3.11649 0.00000 -0.00010 0.00000 -0.00009 3.11639 D39 0.98158 0.00000 -0.00007 -0.00004 -0.00011 0.98147 D40 -3.05556 0.00000 -0.00002 0.00003 0.00002 -3.05554 D41 -0.89213 0.00000 -0.00008 0.00006 -0.00002 -0.89215 D42 1.17030 0.00000 -0.00003 0.00009 0.00006 1.17036 D43 -0.94443 0.00000 -0.00001 0.00001 0.00001 -0.94443 D44 1.21900 0.00000 -0.00007 0.00004 -0.00003 1.21896 D45 -3.00176 0.00000 -0.00002 0.00006 0.00005 -3.00172 D46 1.06585 0.00000 0.00000 0.00000 0.00000 1.06585 D47 -3.05391 0.00000 -0.00007 0.00003 -0.00004 -3.05395 D48 -0.99148 0.00000 -0.00001 0.00005 0.00004 -0.99144 D49 -3.08203 0.00000 0.00093 0.00120 0.00212 -3.07990 D50 1.08582 0.00001 0.00096 0.00129 0.00225 1.08807 D51 -0.96364 0.00001 0.00097 0.00123 0.00220 -0.96143 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.003108 0.001800 NO RMS Displacement 0.000469 0.001200 YES Predicted change in Energy=-2.917637D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.422886 1.217049 -1.744391 2 6 0 -2.538551 1.242091 -0.661115 3 1 0 -2.182475 2.205284 -0.295603 4 1 0 -3.598374 1.148289 -0.427280 5 6 0 -1.756330 0.103083 -0.023078 6 6 0 -0.267591 0.253717 -0.374075 7 1 0 0.094144 1.197314 0.039347 8 1 0 -0.192453 0.332435 -1.461670 9 6 0 0.629698 -0.885861 0.095141 10 1 0 0.278405 -1.832070 -0.323121 11 1 0 0.606416 -0.986104 1.182047 12 6 0 2.067929 -0.723128 -0.340219 13 1 0 2.681254 -1.583334 -0.073884 14 1 0 2.159065 -0.529765 -1.409287 15 6 0 -1.986879 0.084195 1.485868 16 1 0 -1.589260 0.986455 1.951162 17 1 0 -1.501866 -0.773786 1.955768 18 1 0 -3.054111 0.025578 1.697435 19 8 0 -2.280423 -1.090541 -0.609140 20 1 0 -2.034526 -1.839825 -0.066270 21 8 0 2.617528 0.423314 0.353882 22 8 0 3.835925 0.676594 -0.022759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089721 0.000000 3 H 1.770140 1.090014 0.000000 4 H 1.766715 1.089359 1.771821 0.000000 5 C 2.155953 1.521939 2.162202 2.156144 0.000000 6 C 2.729665 2.493297 2.735242 3.449233 1.536956 7 H 3.085053 2.724652 2.512207 3.722208 2.150696 8 H 2.416051 2.640556 2.971105 3.651832 2.137255 9 C 4.138161 3.890745 4.197163 4.720941 2.585560 10 H 4.314407 4.183294 4.728310 4.891095 2.824003 11 H 4.753377 4.272342 4.488465 4.982552 2.867268 12 C 5.089539 5.018437 5.161736 5.967978 3.925323 13 H 6.056813 5.964413 6.169168 6.857140 4.747498 14 H 4.915072 5.076103 5.250691 6.076866 4.201475 15 C 3.450802 2.500920 2.776854 2.718336 1.526574 16 H 3.795421 2.791146 2.624005 3.117646 2.169305 17 H 4.301497 3.462160 3.795624 3.710611 2.179332 18 H 3.696514 2.703418 3.079460 2.463964 2.156481 19 O 2.575667 2.347446 3.312154 2.604309 1.429293 20 H 3.508759 3.179007 4.054305 3.391869 1.963199 21 O 5.517113 5.318436 5.161131 6.306603 4.401736 22 O 6.513742 6.431269 6.215503 7.460224 5.621587 6 7 8 9 10 6 C 0.000000 7 H 1.091854 0.000000 8 H 1.093026 1.755906 0.000000 9 C 1.524444 2.151639 2.140990 0.000000 10 H 2.156668 3.056551 2.490599 1.092549 0.000000 11 H 2.173145 2.517042 3.060388 1.091767 1.757493 12 C 2.531803 2.779927 2.735177 1.511465 2.105336 13 H 3.487199 3.799732 3.722138 2.173458 2.428512 14 H 2.752120 3.056999 2.505149 2.174642 2.532318 15 C 2.538519 2.768052 3.459706 3.117949 3.475058 16 H 2.773165 2.556042 3.745162 3.445890 4.074877 17 H 2.829730 3.178861 3.823241 2.831618 3.079394 18 H 3.479641 3.746162 4.273546 4.119286 4.317310 19 O 2.431826 3.360563 2.666699 3.001119 2.679417 20 H 2.756759 3.710337 3.171606 2.834465 2.327162 21 O 2.980368 2.658096 3.346712 2.394233 3.319124 22 O 4.140180 3.778351 4.291474 3.568621 4.363434 11 12 13 14 15 11 H 0.000000 12 C 2.126610 0.000000 13 H 2.497799 1.089521 0.000000 14 H 3.055155 1.090229 1.779322 0.000000 15 C 2.821883 4.519715 5.196628 5.093890 0.000000 16 H 3.050167 4.641997 5.379769 5.257517 1.090262 17 H 2.255787 4.244710 4.719465 4.978510 1.091867 18 H 3.832568 5.563083 6.214546 6.094041 1.089579 19 O 3.398984 4.372125 5.014736 4.545741 2.419759 20 H 3.043305 4.260539 4.722755 4.594143 2.472500 21 O 2.591696 1.448504 2.052725 2.056043 4.753625 22 O 3.826990 2.277238 2.538337 2.487895 6.044165 16 17 18 19 20 16 H 0.000000 17 H 1.762415 0.000000 18 H 1.770156 1.764988 0.000000 19 O 3.368496 2.699118 2.676677 0.000000 20 H 3.500878 2.347084 2.762234 0.957392 0.000000 21 O 4.534920 4.579137 5.842159 5.216233 5.190368 22 O 5.781437 5.874537 7.131304 6.393460 6.387210 21 22 21 O 0.000000 22 O 1.300193 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 2.414422 -1.253802 -1.718466 2 6 0 2.529535 -1.258622 -0.634853 3 1 0 2.171198 -2.213964 -0.251385 4 1 0 3.589452 -1.162714 -0.402302 5 6 0 1.749501 -0.106071 -0.018841 6 6 0 0.260598 -0.260086 -0.367672 7 1 0 -0.103377 -1.194917 0.063324 8 1 0 0.185788 -0.359176 -1.453623 9 6 0 -0.634425 0.890095 0.079481 10 1 0 -0.280884 1.827470 -0.356409 11 1 0 -0.611423 1.010807 1.164310 12 6 0 -2.072806 0.722281 -0.353445 13 1 0 -2.684381 1.588691 -0.103716 14 1 0 -2.163873 0.508950 -1.418713 15 6 0 1.979398 -0.059173 1.489594 16 1 0 1.579605 -0.951617 1.971654 17 1 0 1.496038 0.808581 1.942958 18 1 0 3.046659 0.001120 1.700549 19 8 0 2.276457 1.075129 -0.627089 20 1 0 2.031941 1.835067 -0.098595 21 8 0 -2.625215 -0.409649 0.361919 22 8 0 -3.843988 -0.667361 -0.010477 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4193564 0.6620370 0.6423258 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 482.4120956996 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 = 482.3976990870 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.75D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r034-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000460 -0.000021 0.000010 Ang= 0.05 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045185109 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, 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 0.000000498 -0.000001102 -0.000003255 2 6 -0.000001743 -0.000003726 -0.000000833 3 1 0.000000183 0.000004585 -0.000000657 4 1 -0.000001590 0.000002662 -0.000000591 5 6 0.000019554 0.000036860 0.000017564 6 6 -0.000014045 -0.000011016 0.000002111 7 1 0.000002398 0.000006144 0.000000236 8 1 -0.000001561 0.000000753 -0.000003836 9 6 0.000006646 0.000000501 -0.000000924 10 1 -0.000002663 -0.000003865 0.000001981 11 1 -0.000003010 -0.000001274 0.000004453 12 6 -0.000016406 -0.000022499 -0.000019335 13 1 -0.000000260 -0.000001994 0.000005323 14 1 0.000002074 0.000002655 -0.000000789 15 6 -0.000000013 -0.000009007 -0.000010102 16 1 0.000002005 0.000005134 0.000003449 17 1 0.000002157 0.000000829 0.000003250 18 1 -0.000002423 0.000002563 0.000000948 19 8 -0.000004366 -0.000023656 -0.000014185 20 1 -0.000001070 -0.000003040 0.000004834 21 8 0.000060356 0.000024487 -0.000002196 22 8 -0.000046721 -0.000005996 0.000012555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060356 RMS 0.000013190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048828 RMS 0.000006480 Search for a local minimum. Step number 8 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= 1.16D-08 DEPred=-2.92D-08 R=-3.96D-01 Trust test=-3.96D-01 RLast= 4.03D-03 DXMaxT set to 1.50D-01 ITU= -1 0 0 1 1 1 1 0 Eigenvalues --- 0.00205 0.00269 0.00299 0.00349 0.00429 Eigenvalues --- 0.00497 0.01075 0.03449 0.03562 0.04443 Eigenvalues --- 0.04772 0.04859 0.05274 0.05299 0.05464 Eigenvalues --- 0.05579 0.05596 0.05671 0.06690 0.07368 Eigenvalues --- 0.08476 0.08825 0.11371 0.12342 0.12497 Eigenvalues --- 0.13503 0.15913 0.15998 0.16002 0.16006 Eigenvalues --- 0.16039 0.16117 0.16191 0.16721 0.17400 Eigenvalues --- 0.22040 0.22416 0.23558 0.26862 0.28707 Eigenvalues --- 0.29323 0.29993 0.30370 0.31935 0.33948 Eigenvalues --- 0.33967 0.34078 0.34121 0.34220 0.34264 Eigenvalues --- 0.34274 0.34330 0.34344 0.34357 0.34545 Eigenvalues --- 0.35528 0.37596 0.39569 0.53797 0.65781 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-6.81857240D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.36790 -0.31985 -0.12601 0.06764 0.01031 Iteration 1 RMS(Cart)= 0.00022844 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05927 0.00000 -0.00001 0.00001 0.00000 2.05928 R2 2.05983 0.00000 -0.00001 0.00002 0.00001 2.05983 R3 2.05859 0.00000 -0.00001 0.00001 0.00000 2.05859 R4 2.87605 0.00001 0.00002 -0.00002 0.00001 2.87606 R5 2.90443 -0.00001 0.00000 -0.00004 -0.00004 2.90439 R6 2.88481 0.00000 0.00002 -0.00005 -0.00002 2.88478 R7 2.70097 0.00003 0.00001 0.00006 0.00007 2.70104 R8 2.06330 0.00001 -0.00001 0.00002 0.00001 2.06332 R9 2.06552 0.00000 -0.00001 0.00001 0.00000 2.06552 R10 2.88078 0.00000 0.00001 -0.00001 0.00000 2.88078 R11 2.06462 0.00000 -0.00001 0.00002 0.00000 2.06462 R12 2.06314 0.00000 0.00000 0.00001 0.00001 2.06315 R13 2.85626 0.00000 0.00000 0.00001 0.00001 2.85626 R14 2.05890 0.00000 0.00000 0.00001 0.00001 2.05890 R15 2.06023 0.00000 -0.00001 0.00000 -0.00001 2.06022 R16 2.73728 0.00003 -0.00003 0.00008 0.00005 2.73733 R17 2.06030 0.00001 -0.00001 0.00001 0.00001 2.06031 R18 2.06333 0.00000 -0.00001 0.00001 0.00000 2.06333 R19 2.05901 0.00000 -0.00001 0.00001 0.00000 2.05901 R20 1.80921 0.00000 -0.00002 0.00001 0.00000 1.80921 R21 2.45701 -0.00005 -0.00003 -0.00003 -0.00005 2.45696 A1 1.89545 0.00000 -0.00001 0.00001 -0.00001 1.89544 A2 1.89090 0.00000 -0.00001 0.00001 0.00000 1.89090 A3 1.92303 0.00000 0.00000 -0.00002 -0.00002 1.92301 A4 1.89856 0.00000 0.00000 0.00000 -0.00001 1.89855 A5 1.93140 0.00000 0.00000 0.00001 0.00001 1.93142 A6 1.92367 0.00000 0.00002 0.00000 0.00002 1.92369 A7 1.90578 0.00000 -0.00001 0.00003 0.00002 1.90579 A8 1.92413 0.00000 0.00002 0.00001 0.00003 1.92416 A9 1.83862 0.00000 0.00001 0.00000 0.00002 1.83864 A10 1.95329 0.00000 0.00000 0.00002 0.00002 1.95330 A11 1.92131 0.00000 -0.00003 -0.00003 -0.00006 1.92125 A12 1.91728 0.00000 0.00001 -0.00003 -0.00002 1.91726 A13 1.89562 0.00000 -0.00001 0.00002 0.00001 1.89563 A14 1.87641 0.00000 -0.00001 -0.00001 -0.00002 1.87639 A15 2.01150 0.00000 0.00001 -0.00002 -0.00001 2.01150 A16 1.86685 0.00000 -0.00001 0.00000 -0.00001 1.86684 A17 1.91185 0.00000 0.00002 0.00000 0.00002 1.91187 A18 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A19 1.91805 0.00000 0.00000 -0.00001 -0.00001 1.91804 A20 1.94176 0.00000 0.00000 0.00000 0.00000 1.94175 A21 1.97245 0.00000 0.00001 -0.00002 -0.00001 1.97244 A22 1.86999 0.00000 -0.00001 -0.00002 -0.00002 1.86997 A23 1.86391 0.00000 -0.00001 0.00004 0.00002 1.86393 A24 1.89329 0.00000 0.00001 0.00001 0.00002 1.89331 A25 1.96085 0.00000 -0.00004 -0.00001 -0.00005 1.96080 A26 1.96177 0.00000 0.00002 0.00003 0.00004 1.96181 A27 1.88413 0.00000 -0.00001 0.00002 0.00001 1.88414 A28 1.90994 0.00000 0.00001 0.00003 0.00004 1.90998 A29 1.86937 0.00000 0.00001 -0.00003 -0.00002 1.86935 A30 1.87318 0.00000 0.00002 -0.00004 -0.00002 1.87315 A31 1.93534 0.00000 0.00000 -0.00001 0.00000 1.93534 A32 1.94769 0.00000 0.00002 -0.00001 0.00001 1.94770 A33 1.91827 0.00000 0.00001 -0.00001 0.00000 1.91827 A34 1.88034 0.00000 -0.00001 0.00000 -0.00001 1.88032 A35 1.89534 0.00000 -0.00001 0.00000 -0.00001 1.89532 A36 1.88521 0.00000 -0.00001 0.00002 0.00001 1.88522 A37 1.90382 0.00000 0.00005 -0.00005 0.00000 1.90382 A38 1.95080 0.00001 -0.00001 0.00006 0.00005 1.95085 D1 1.05009 0.00000 -0.00002 0.00006 0.00004 1.05012 D2 -3.08042 0.00000 -0.00002 0.00011 0.00009 -3.08032 D3 -1.01291 0.00000 0.00001 0.00008 0.00009 -1.01281 D4 -1.04640 0.00000 -0.00001 0.00006 0.00005 -1.04635 D5 1.10628 0.00000 0.00000 0.00011 0.00011 1.10639 D6 -3.10939 0.00000 0.00002 0.00008 0.00011 -3.10929 D7 3.13600 0.00000 -0.00002 0.00006 0.00004 3.13603 D8 -0.99450 0.00000 -0.00001 0.00010 0.00009 -0.99441 D9 1.07301 0.00000 0.00002 0.00008 0.00009 1.07310 D10 1.07896 0.00000 -0.00002 0.00011 0.00009 1.07905 D11 -0.93528 0.00000 0.00000 0.00010 0.00010 -0.93517 D12 -3.05220 0.00000 0.00000 0.00012 0.00012 -3.05208 D13 -1.05631 0.00000 -0.00004 0.00006 0.00002 -1.05629 D14 -3.07054 0.00000 -0.00002 0.00006 0.00004 -3.07051 D15 1.09571 0.00000 -0.00002 0.00007 0.00005 1.09577 D16 3.08941 0.00000 -0.00003 0.00011 0.00008 3.08949 D17 1.07517 0.00000 0.00000 0.00010 0.00010 1.07527 D18 -1.04176 0.00000 0.00000 0.00012 0.00011 -1.04164 D19 -1.12703 0.00000 0.00005 -0.00001 0.00004 -1.12699 D20 3.05979 0.00000 0.00005 0.00000 0.00005 3.05984 D21 0.96875 0.00000 0.00005 -0.00003 0.00002 0.96878 D22 0.99773 0.00000 0.00006 0.00004 0.00010 0.99783 D23 -1.09863 0.00000 0.00006 0.00005 0.00011 -1.09853 D24 3.09352 0.00000 0.00005 0.00003 0.00008 3.09360 D25 3.13750 0.00000 0.00002 0.00000 0.00001 3.13751 D26 1.04114 0.00000 0.00002 0.00000 0.00002 1.04116 D27 -1.04990 0.00000 0.00002 -0.00002 0.00000 -1.04991 D28 -2.83521 0.00000 0.00020 0.00018 0.00038 -2.83483 D29 1.39545 0.00000 0.00023 0.00016 0.00039 1.39584 D30 -0.76312 0.00000 0.00024 0.00018 0.00042 -0.76270 D31 1.00757 0.00000 -0.00004 -0.00005 -0.00009 1.00749 D32 -1.06059 0.00000 -0.00003 -0.00002 -0.00005 -1.06064 D33 3.08767 0.00000 -0.00005 -0.00002 -0.00007 3.08760 D34 -3.13222 0.00000 -0.00003 -0.00002 -0.00006 -3.13227 D35 1.08280 0.00000 -0.00003 0.00000 -0.00002 1.08278 D36 -1.05212 0.00000 -0.00005 0.00000 -0.00004 -1.05216 D37 -1.09863 0.00000 -0.00004 -0.00002 -0.00006 -1.09868 D38 3.11639 0.00000 -0.00003 0.00001 -0.00002 3.11637 D39 0.98147 0.00000 -0.00005 0.00001 -0.00004 0.98143 D40 -3.05554 0.00000 0.00002 0.00002 0.00004 -3.05550 D41 -0.89215 0.00000 0.00001 0.00007 0.00008 -0.89206 D42 1.17036 0.00000 0.00004 0.00005 0.00009 1.17045 D43 -0.94443 0.00000 0.00001 0.00002 0.00003 -0.94439 D44 1.21896 0.00000 0.00000 0.00008 0.00008 1.21904 D45 -3.00172 0.00000 0.00003 0.00005 0.00008 -3.00163 D46 1.06585 0.00000 0.00000 0.00003 0.00003 1.06588 D47 -3.05395 0.00000 0.00000 0.00008 0.00008 -3.05387 D48 -0.99144 0.00000 0.00002 0.00006 0.00008 -0.99136 D49 -3.07990 0.00000 0.00073 0.00046 0.00119 -3.07872 D50 1.08807 0.00000 0.00078 0.00047 0.00125 1.08932 D51 -0.96143 0.00000 0.00075 0.00048 0.00123 -0.96020 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001380 0.001800 YES RMS Displacement 0.000228 0.001200 YES Predicted change in Energy=-1.018704D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(2,3) 1.09 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0894 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5219 -DE/DX = 0.0 ! ! R5 R(5,6) 1.537 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5266 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4293 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0919 -DE/DX = 0.0 ! ! R9 R(6,8) 1.093 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5244 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0925 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0918 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5115 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0895 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0902 -DE/DX = 0.0 ! ! R16 R(12,21) 1.4485 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0903 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0919 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0896 -DE/DX = 0.0 ! ! R20 R(19,20) 0.9574 -DE/DX = 0.0 ! ! R21 R(21,22) 1.3002 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.6011 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.3408 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.1816 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.7793 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.6613 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.2183 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.193 -DE/DX = 0.0 ! ! A8 A(2,5,15) 110.2444 -DE/DX = 0.0 ! ! A9 A(2,5,19) 105.3453 -DE/DX = 0.0 ! ! A10 A(6,5,15) 111.9151 -DE/DX = 0.0 ! ! A11 A(6,5,19) 110.0832 -DE/DX = 0.0 ! ! A12 A(15,5,19) 109.852 -DE/DX = 0.0 ! ! A13 A(5,6,7) 108.6108 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.5105 -DE/DX = 0.0 ! ! A15 A(5,6,9) 115.2507 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.9626 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.5411 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.6411 -DE/DX = 0.0 ! ! A19 A(6,9,10) 109.8964 -DE/DX = 0.0 ! ! A20 A(6,9,11) 111.2544 -DE/DX = 0.0 ! ! A21 A(6,9,12) 113.013 -DE/DX = 0.0 ! ! A22 A(10,9,11) 107.1426 -DE/DX = 0.0 ! ! A23 A(10,9,12) 106.7939 -DE/DX = 0.0 ! ! A24 A(11,9,12) 108.4776 -DE/DX = 0.0 ! ! A25 A(9,12,13) 112.3485 -DE/DX = 0.0 ! ! A26 A(9,12,14) 112.401 -DE/DX = 0.0 ! ! A27 A(9,12,21) 107.9526 -DE/DX = 0.0 ! ! A28 A(13,12,14) 109.4315 -DE/DX = 0.0 ! ! A29 A(13,12,21) 107.1069 -DE/DX = 0.0 ! ! A30 A(14,12,21) 107.325 -DE/DX = 0.0 ! ! A31 A(5,15,16) 110.8871 -DE/DX = 0.0 ! ! A32 A(5,15,17) 111.5943 -DE/DX = 0.0 ! ! A33 A(5,15,18) 109.9087 -DE/DX = 0.0 ! ! A34 A(16,15,17) 107.7355 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.5948 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.0143 -DE/DX = 0.0 ! ! A37 A(5,19,20) 109.081 -DE/DX = 0.0 ! ! A38 A(12,21,22) 111.7726 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 60.1655 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -176.4948 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -58.0352 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -59.9544 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 63.3853 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -178.155 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 179.6794 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -56.9809 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 61.4788 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 61.8198 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -53.5874 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) -174.8783 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -60.5221 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -175.9293 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 62.7798 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 177.0099 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 61.6027 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -59.6882 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -64.5739 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 175.3132 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 55.5056 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 57.1659 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -62.947 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 177.2454 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 179.7656 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 59.6527 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -60.155 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -162.4458 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 79.9534 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -43.7235 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 57.7297 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -60.7675 -DE/DX = 0.0 ! ! D33 D(5,6,9,12) 176.9103 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) -179.4628 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 62.0401 -DE/DX = 0.0 ! ! D36 D(7,6,9,12) -60.2822 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -62.9467 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 178.5561 -DE/DX = 0.0 ! ! D39 D(8,6,9,12) 56.2339 -DE/DX = 0.0 ! ! D40 D(6,9,12,13) -175.0695 -DE/DX = 0.0 ! ! D41 D(6,9,12,14) -51.1164 -DE/DX = 0.0 ! ! D42 D(6,9,12,21) 67.0566 -DE/DX = 0.0 ! ! D43 D(10,9,12,13) -54.1117 -DE/DX = 0.0 ! ! D44 D(10,9,12,14) 69.8414 -DE/DX = 0.0 ! ! D45 D(10,9,12,21) -171.9856 -DE/DX = 0.0 ! ! D46 D(11,9,12,13) 61.0685 -DE/DX = 0.0 ! ! D47 D(11,9,12,14) -174.9784 -DE/DX = 0.0 ! ! D48 D(11,9,12,21) -56.8054 -DE/DX = 0.0 ! ! D49 D(9,12,21,22) -176.4654 -DE/DX = 0.0 ! ! D50 D(13,12,21,22) 62.3416 -DE/DX = 0.0 ! ! D51 D(14,12,21,22) -55.0861 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.422886 1.217049 -1.744391 2 6 0 -2.538551 1.242091 -0.661115 3 1 0 -2.182475 2.205284 -0.295603 4 1 0 -3.598374 1.148289 -0.427280 5 6 0 -1.756330 0.103083 -0.023078 6 6 0 -0.267591 0.253717 -0.374075 7 1 0 0.094144 1.197314 0.039347 8 1 0 -0.192453 0.332435 -1.461670 9 6 0 0.629698 -0.885861 0.095141 10 1 0 0.278405 -1.832070 -0.323121 11 1 0 0.606416 -0.986104 1.182047 12 6 0 2.067929 -0.723128 -0.340219 13 1 0 2.681254 -1.583334 -0.073884 14 1 0 2.159065 -0.529765 -1.409287 15 6 0 -1.986879 0.084195 1.485868 16 1 0 -1.589260 0.986455 1.951162 17 1 0 -1.501866 -0.773786 1.955768 18 1 0 -3.054111 0.025578 1.697435 19 8 0 -2.280423 -1.090541 -0.609140 20 1 0 -2.034526 -1.839825 -0.066270 21 8 0 2.617528 0.423314 0.353882 22 8 0 3.835925 0.676594 -0.022759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089721 0.000000 3 H 1.770140 1.090014 0.000000 4 H 1.766715 1.089359 1.771821 0.000000 5 C 2.155953 1.521939 2.162202 2.156144 0.000000 6 C 2.729665 2.493297 2.735242 3.449233 1.536956 7 H 3.085053 2.724652 2.512207 3.722208 2.150696 8 H 2.416051 2.640556 2.971105 3.651832 2.137255 9 C 4.138161 3.890745 4.197163 4.720941 2.585560 10 H 4.314407 4.183294 4.728310 4.891095 2.824003 11 H 4.753377 4.272342 4.488465 4.982552 2.867268 12 C 5.089539 5.018437 5.161736 5.967978 3.925323 13 H 6.056813 5.964413 6.169168 6.857140 4.747498 14 H 4.915072 5.076103 5.250691 6.076866 4.201475 15 C 3.450802 2.500920 2.776854 2.718336 1.526574 16 H 3.795421 2.791146 2.624005 3.117646 2.169305 17 H 4.301497 3.462160 3.795624 3.710611 2.179332 18 H 3.696514 2.703418 3.079460 2.463964 2.156481 19 O 2.575667 2.347446 3.312154 2.604309 1.429293 20 H 3.508759 3.179007 4.054305 3.391869 1.963199 21 O 5.517113 5.318436 5.161131 6.306603 4.401736 22 O 6.513742 6.431269 6.215503 7.460224 5.621587 6 7 8 9 10 6 C 0.000000 7 H 1.091854 0.000000 8 H 1.093026 1.755906 0.000000 9 C 1.524444 2.151639 2.140990 0.000000 10 H 2.156668 3.056551 2.490599 1.092549 0.000000 11 H 2.173145 2.517042 3.060388 1.091767 1.757493 12 C 2.531803 2.779927 2.735177 1.511465 2.105336 13 H 3.487199 3.799732 3.722138 2.173458 2.428512 14 H 2.752120 3.056999 2.505149 2.174642 2.532318 15 C 2.538519 2.768052 3.459706 3.117949 3.475058 16 H 2.773165 2.556042 3.745162 3.445890 4.074877 17 H 2.829730 3.178861 3.823241 2.831618 3.079394 18 H 3.479641 3.746162 4.273546 4.119286 4.317310 19 O 2.431826 3.360563 2.666699 3.001119 2.679417 20 H 2.756759 3.710337 3.171606 2.834465 2.327162 21 O 2.980368 2.658096 3.346712 2.394233 3.319124 22 O 4.140180 3.778351 4.291474 3.568621 4.363434 11 12 13 14 15 11 H 0.000000 12 C 2.126610 0.000000 13 H 2.497799 1.089521 0.000000 14 H 3.055155 1.090229 1.779322 0.000000 15 C 2.821883 4.519715 5.196628 5.093890 0.000000 16 H 3.050167 4.641997 5.379769 5.257517 1.090262 17 H 2.255787 4.244710 4.719465 4.978510 1.091867 18 H 3.832568 5.563083 6.214546 6.094041 1.089579 19 O 3.398984 4.372125 5.014736 4.545741 2.419759 20 H 3.043305 4.260539 4.722755 4.594143 2.472500 21 O 2.591696 1.448504 2.052725 2.056043 4.753625 22 O 3.826990 2.277238 2.538337 2.487895 6.044165 16 17 18 19 20 16 H 0.000000 17 H 1.762415 0.000000 18 H 1.770156 1.764988 0.000000 19 O 3.368496 2.699118 2.676677 0.000000 20 H 3.500878 2.347084 2.762234 0.957392 0.000000 21 O 4.534920 4.579137 5.842159 5.216233 5.190368 22 O 5.781437 5.874537 7.131304 6.393460 6.387210 21 22 21 O 0.000000 22 O 1.300193 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 2.414422 -1.253802 -1.718466 2 6 0 2.529535 -1.258622 -0.634853 3 1 0 2.171198 -2.213964 -0.251385 4 1 0 3.589452 -1.162714 -0.402302 5 6 0 1.749501 -0.106071 -0.018841 6 6 0 0.260598 -0.260086 -0.367672 7 1 0 -0.103377 -1.194917 0.063324 8 1 0 0.185788 -0.359176 -1.453623 9 6 0 -0.634425 0.890095 0.079481 10 1 0 -0.280884 1.827470 -0.356409 11 1 0 -0.611423 1.010807 1.164310 12 6 0 -2.072806 0.722281 -0.353445 13 1 0 -2.684381 1.588691 -0.103716 14 1 0 -2.163873 0.508950 -1.418713 15 6 0 1.979398 -0.059173 1.489594 16 1 0 1.579605 -0.951617 1.971654 17 1 0 1.496038 0.808581 1.942958 18 1 0 3.046659 0.001120 1.700549 19 8 0 2.276457 1.075129 -0.627089 20 1 0 2.031941 1.835067 -0.098595 21 8 0 -2.625215 -0.409649 0.361919 22 8 0 -3.843988 -0.667361 -0.010477 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4193564 0.6620370 0.6423258 ********************************************************************** 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 -- -19.37562 -19.32256 -19.25570 -10.35431 -10.35213 Alpha occ. eigenvalues -- -10.30500 -10.28962 -10.28339 -10.27449 -1.30996 Alpha occ. eigenvalues -- -1.13370 -0.99403 -0.91250 -0.86661 -0.80064 Alpha occ. eigenvalues -- -0.78647 -0.71581 -0.67145 -0.62538 -0.62080 Alpha occ. eigenvalues -- -0.59401 -0.57836 -0.55301 -0.54698 -0.53384 Alpha occ. eigenvalues -- -0.51156 -0.49054 -0.47475 -0.46972 -0.46211 Alpha occ. eigenvalues -- -0.44830 -0.43881 -0.43229 -0.40567 -0.37036 Alpha occ. eigenvalues -- -0.36663 -0.36423 Alpha virt. eigenvalues -- 0.02584 0.03315 0.03599 0.04316 0.05075 Alpha virt. eigenvalues -- 0.05140 0.05444 0.06171 0.06440 0.07297 Alpha virt. eigenvalues -- 0.07816 0.08188 0.09483 0.09770 0.10505 Alpha virt. eigenvalues -- 0.10762 0.11518 0.11695 0.11878 0.12720 Alpha virt. eigenvalues -- 0.12853 0.13149 0.13492 0.13821 0.13886 Alpha virt. eigenvalues -- 0.14135 0.14923 0.15794 0.15978 0.16407 Alpha virt. eigenvalues -- 0.17074 0.17335 0.17976 0.18788 0.19198 Alpha virt. eigenvalues -- 0.19700 0.20190 0.20540 0.20805 0.21714 Alpha virt. eigenvalues -- 0.22127 0.22810 0.22968 0.23351 0.23526 Alpha virt. eigenvalues -- 0.23982 0.24220 0.25047 0.25484 0.25933 Alpha virt. eigenvalues -- 0.26212 0.26648 0.27801 0.28126 0.28375 Alpha virt. eigenvalues -- 0.29012 0.29231 0.29682 0.30053 0.30850 Alpha virt. eigenvalues -- 0.31381 0.31780 0.32105 0.32635 0.33118 Alpha virt. eigenvalues -- 0.33972 0.34052 0.34689 0.34930 0.35462 Alpha virt. eigenvalues -- 0.36077 0.36597 0.37080 0.37221 0.37525 Alpha virt. eigenvalues -- 0.38271 0.38487 0.38978 0.39329 0.39474 Alpha virt. eigenvalues -- 0.40427 0.40609 0.41119 0.41452 0.41637 Alpha virt. eigenvalues -- 0.42258 0.42628 0.42803 0.43253 0.43706 Alpha virt. eigenvalues -- 0.44523 0.44746 0.45162 0.45662 0.46444 Alpha virt. eigenvalues -- 0.46528 0.47370 0.47764 0.48138 0.48686 Alpha virt. eigenvalues -- 0.49152 0.49479 0.49574 0.50400 0.50926 Alpha virt. eigenvalues -- 0.51390 0.52150 0.52587 0.52759 0.53523 Alpha virt. eigenvalues -- 0.54241 0.54531 0.55280 0.55561 0.56318 Alpha virt. eigenvalues -- 0.56864 0.57167 0.57554 0.57857 0.58446 Alpha virt. eigenvalues -- 0.59517 0.59963 0.60132 0.60513 0.61424 Alpha virt. eigenvalues -- 0.62033 0.62239 0.62901 0.64135 0.64534 Alpha virt. eigenvalues -- 0.64706 0.65714 0.66546 0.67030 0.67925 Alpha virt. eigenvalues -- 0.69329 0.69494 0.69655 0.70547 0.71293 Alpha virt. eigenvalues -- 0.71910 0.73076 0.73700 0.74396 0.74742 Alpha virt. eigenvalues -- 0.75387 0.75568 0.76289 0.77003 0.77525 Alpha virt. eigenvalues -- 0.78134 0.79184 0.79536 0.80001 0.80492 Alpha virt. eigenvalues -- 0.80802 0.81725 0.82515 0.82678 0.83297 Alpha virt. eigenvalues -- 0.83515 0.84130 0.84927 0.85353 0.86127 Alpha virt. eigenvalues -- 0.86649 0.87010 0.87438 0.87927 0.89246 Alpha virt. eigenvalues -- 0.89635 0.90128 0.90431 0.91439 0.92229 Alpha virt. eigenvalues -- 0.92730 0.93110 0.93521 0.93635 0.93961 Alpha virt. eigenvalues -- 0.95451 0.96130 0.96804 0.97158 0.97304 Alpha virt. eigenvalues -- 0.98171 0.98686 0.99309 1.00060 1.00320 Alpha virt. eigenvalues -- 1.01924 1.02093 1.03225 1.03445 1.04250 Alpha virt. eigenvalues -- 1.04366 1.05236 1.05552 1.05893 1.06305 Alpha virt. eigenvalues -- 1.07153 1.08187 1.08430 1.09251 1.10419 Alpha virt. eigenvalues -- 1.10657 1.10762 1.11633 1.12386 1.12918 Alpha virt. eigenvalues -- 1.13660 1.14714 1.14950 1.15350 1.15797 Alpha virt. eigenvalues -- 1.16827 1.17692 1.18141 1.18661 1.19297 Alpha virt. eigenvalues -- 1.20306 1.20664 1.21341 1.22659 1.22766 Alpha virt. eigenvalues -- 1.23411 1.24295 1.25872 1.25969 1.26529 Alpha virt. eigenvalues -- 1.26774 1.28658 1.29621 1.30622 1.30957 Alpha virt. eigenvalues -- 1.31888 1.32004 1.32742 1.34396 1.34471 Alpha virt. eigenvalues -- 1.34932 1.36063 1.36743 1.37164 1.38251 Alpha virt. eigenvalues -- 1.38663 1.39307 1.40839 1.41218 1.41971 Alpha virt. eigenvalues -- 1.43072 1.43630 1.43991 1.45310 1.45928 Alpha virt. eigenvalues -- 1.47051 1.47371 1.48200 1.48769 1.49915 Alpha virt. eigenvalues -- 1.50223 1.50620 1.51419 1.52027 1.52883 Alpha virt. eigenvalues -- 1.53650 1.54139 1.54965 1.55156 1.56593 Alpha virt. eigenvalues -- 1.56779 1.57406 1.58435 1.58729 1.59282 Alpha virt. eigenvalues -- 1.60150 1.60234 1.61208 1.61814 1.62357 Alpha virt. eigenvalues -- 1.63312 1.63949 1.64628 1.65647 1.65855 Alpha virt. eigenvalues -- 1.66062 1.66158 1.67408 1.68023 1.68400 Alpha virt. eigenvalues -- 1.68902 1.69147 1.70310 1.71418 1.72863 Alpha virt. eigenvalues -- 1.73369 1.74635 1.75489 1.76488 1.77086 Alpha virt. eigenvalues -- 1.77785 1.78283 1.79652 1.79906 1.80487 Alpha virt. eigenvalues -- 1.80726 1.81223 1.81953 1.82873 1.83970 Alpha virt. eigenvalues -- 1.84063 1.84842 1.85226 1.87593 1.88356 Alpha virt. eigenvalues -- 1.88788 1.89408 1.90155 1.90962 1.91948 Alpha virt. eigenvalues -- 1.93527 1.94440 1.94777 1.96225 1.96867 Alpha virt. eigenvalues -- 1.98445 1.98736 1.99790 2.01308 2.01791 Alpha virt. eigenvalues -- 2.02156 2.02693 2.02913 2.04033 2.04501 Alpha virt. eigenvalues -- 2.05624 2.06721 2.08052 2.08459 2.10410 Alpha virt. eigenvalues -- 2.10892 2.11239 2.11865 2.13734 2.14472 Alpha virt. eigenvalues -- 2.14899 2.15677 2.15887 2.16432 2.18298 Alpha virt. eigenvalues -- 2.18705 2.19626 2.20284 2.21215 2.22363 Alpha virt. eigenvalues -- 2.22573 2.23198 2.25827 2.26369 2.28356 Alpha virt. eigenvalues -- 2.29372 2.31243 2.31807 2.33123 2.33617 Alpha virt. eigenvalues -- 2.34190 2.35591 2.36377 2.37042 2.38427 Alpha virt. eigenvalues -- 2.40397 2.40880 2.42615 2.44697 2.45169 Alpha virt. eigenvalues -- 2.46331 2.48286 2.49018 2.51738 2.52716 Alpha virt. eigenvalues -- 2.53175 2.56621 2.58251 2.59189 2.60027 Alpha virt. eigenvalues -- 2.61748 2.64003 2.65030 2.67111 2.69286 Alpha virt. eigenvalues -- 2.70990 2.71925 2.73416 2.74969 2.76951 Alpha virt. eigenvalues -- 2.78046 2.82233 2.83758 2.84019 2.86115 Alpha virt. eigenvalues -- 2.88578 2.91495 2.92581 2.96227 2.97183 Alpha virt. eigenvalues -- 2.99470 3.01512 3.03599 3.04264 3.06454 Alpha virt. eigenvalues -- 3.08023 3.10313 3.13223 3.17531 3.21034 Alpha virt. eigenvalues -- 3.21957 3.23769 3.24819 3.26170 3.28376 Alpha virt. eigenvalues -- 3.29669 3.30927 3.31778 3.33965 3.36117 Alpha virt. eigenvalues -- 3.36892 3.37419 3.39054 3.39989 3.41201 Alpha virt. eigenvalues -- 3.43224 3.44203 3.45524 3.46692 3.46888 Alpha virt. eigenvalues -- 3.48994 3.50255 3.50853 3.51548 3.53459 Alpha virt. eigenvalues -- 3.54376 3.55407 3.56483 3.57317 3.58280 Alpha virt. eigenvalues -- 3.59711 3.60986 3.61841 3.62147 3.62834 Alpha virt. eigenvalues -- 3.64247 3.65206 3.66441 3.67739 3.68895 Alpha virt. eigenvalues -- 3.69143 3.71479 3.71920 3.72610 3.74440 Alpha virt. eigenvalues -- 3.74686 3.75877 3.76881 3.78984 3.79753 Alpha virt. eigenvalues -- 3.79956 3.81399 3.81927 3.82860 3.83743 Alpha virt. eigenvalues -- 3.85529 3.85950 3.88163 3.88813 3.89705 Alpha virt. eigenvalues -- 3.91065 3.92988 3.93376 3.95066 3.95838 Alpha virt. eigenvalues -- 3.97226 3.97965 4.00254 4.01866 4.02568 Alpha virt. eigenvalues -- 4.03618 4.04851 4.05008 4.06941 4.07785 Alpha virt. eigenvalues -- 4.08522 4.09008 4.10743 4.11948 4.13525 Alpha virt. eigenvalues -- 4.14226 4.15802 4.17106 4.18593 4.19964 Alpha virt. eigenvalues -- 4.21872 4.22390 4.23835 4.24456 4.26209 Alpha virt. eigenvalues -- 4.26981 4.29017 4.29661 4.32374 4.32809 Alpha virt. eigenvalues -- 4.34111 4.35044 4.35579 4.38091 4.40689 Alpha virt. eigenvalues -- 4.41600 4.43157 4.44380 4.45433 4.46244 Alpha virt. eigenvalues -- 4.47257 4.49707 4.50918 4.53423 4.53789 Alpha virt. eigenvalues -- 4.54856 4.55499 4.57699 4.59292 4.59830 Alpha virt. eigenvalues -- 4.61132 4.61823 4.63180 4.64043 4.64960 Alpha virt. eigenvalues -- 4.65622 4.67607 4.68459 4.72815 4.73750 Alpha virt. eigenvalues -- 4.74847 4.75983 4.77158 4.78018 4.80000 Alpha virt. eigenvalues -- 4.81185 4.83565 4.84651 4.86944 4.88332 Alpha virt. eigenvalues -- 4.88999 4.89960 4.91060 4.92835 4.95468 Alpha virt. eigenvalues -- 4.96350 4.97766 5.00231 5.01292 5.03244 Alpha virt. eigenvalues -- 5.03753 5.06496 5.08305 5.09465 5.10452 Alpha virt. eigenvalues -- 5.11657 5.13289 5.14257 5.15222 5.16385 Alpha virt. eigenvalues -- 5.16774 5.17943 5.19831 5.21557 5.23398 Alpha virt. eigenvalues -- 5.24948 5.26252 5.27324 5.29594 5.30440 Alpha virt. eigenvalues -- 5.31715 5.33461 5.35280 5.36457 5.37717 Alpha virt. eigenvalues -- 5.38965 5.40182 5.41199 5.41433 5.43345 Alpha virt. eigenvalues -- 5.47774 5.48328 5.50025 5.52591 5.53456 Alpha virt. eigenvalues -- 5.57979 5.59186 5.61827 5.62640 5.65814 Alpha virt. eigenvalues -- 5.67970 5.69647 5.70499 5.73092 5.77368 Alpha virt. eigenvalues -- 5.81481 5.82648 5.85627 5.87310 5.88190 Alpha virt. eigenvalues -- 5.91909 5.93221 5.95188 5.95673 5.98331 Alpha virt. eigenvalues -- 5.99624 6.01467 6.02830 6.06757 6.10072 Alpha virt. eigenvalues -- 6.13098 6.14363 6.16912 6.19410 6.20594 Alpha virt. eigenvalues -- 6.23892 6.34747 6.37826 6.42098 6.45454 Alpha virt. eigenvalues -- 6.49445 6.50399 6.56833 6.58001 6.60405 Alpha virt. eigenvalues -- 6.62046 6.62652 6.65250 6.66504 6.68749 Alpha virt. eigenvalues -- 6.71274 6.73060 6.75400 6.76776 6.78362 Alpha virt. eigenvalues -- 6.81685 6.86593 6.93552 6.95853 7.05759 Alpha virt. eigenvalues -- 7.07459 7.16341 7.17033 7.17841 7.23741 Alpha virt. eigenvalues -- 7.24720 7.27286 7.34284 7.41251 7.43048 Alpha virt. eigenvalues -- 7.54553 7.66840 7.76222 7.94426 7.96947 Alpha virt. eigenvalues -- 8.27875 8.34889 13.13930 14.60843 16.74910 Alpha virt. eigenvalues -- 17.30896 17.61742 17.79951 18.15930 18.32831 Alpha virt. eigenvalues -- 19.39238 Beta occ. eigenvalues -- -19.36676 -19.30575 -19.25570 -10.35468 -10.35213 Beta occ. eigenvalues -- -10.30501 -10.28961 -10.28339 -10.27449 -1.28164 Beta occ. eigenvalues -- -1.13369 -0.96782 -0.90806 -0.85853 -0.80056 Beta occ. eigenvalues -- -0.78036 -0.71261 -0.67079 -0.60867 -0.60528 Beta occ. eigenvalues -- -0.57719 -0.57328 -0.54611 -0.53605 -0.53264 Beta occ. eigenvalues -- -0.49684 -0.47804 -0.47198 -0.46267 -0.45753 Beta occ. eigenvalues -- -0.44771 -0.43459 -0.42836 -0.40506 -0.36545 Beta occ. eigenvalues -- -0.34994 Beta virt. eigenvalues -- -0.03287 0.02610 0.03344 0.03636 0.04339 Beta virt. eigenvalues -- 0.05168 0.05180 0.05453 0.06198 0.06452 Beta virt. eigenvalues -- 0.07376 0.07836 0.08192 0.09508 0.09784 Beta virt. eigenvalues -- 0.10572 0.10804 0.11595 0.11713 0.11939 Beta virt. eigenvalues -- 0.12753 0.12903 0.13176 0.13519 0.13894 Beta virt. eigenvalues -- 0.13992 0.14217 0.14992 0.15974 0.16058 Beta virt. eigenvalues -- 0.16421 0.17202 0.17379 0.18006 0.18800 Beta virt. eigenvalues -- 0.19267 0.19719 0.20281 0.20649 0.21032 Beta virt. eigenvalues -- 0.21814 0.22442 0.23002 0.23335 0.23393 Beta virt. eigenvalues -- 0.23763 0.24068 0.24444 0.25199 0.25633 Beta virt. eigenvalues -- 0.25956 0.26376 0.26839 0.27892 0.28156 Beta virt. eigenvalues -- 0.28412 0.29101 0.29276 0.29767 0.30251 Beta virt. eigenvalues -- 0.30869 0.31388 0.31815 0.32149 0.32650 Beta virt. eigenvalues -- 0.33152 0.34004 0.34085 0.34733 0.34992 Beta virt. eigenvalues -- 0.35492 0.36240 0.36629 0.37119 0.37247 Beta virt. eigenvalues -- 0.37551 0.38298 0.38496 0.39012 0.39349 Beta virt. eigenvalues -- 0.39489 0.40456 0.40621 0.41144 0.41475 Beta virt. eigenvalues -- 0.41687 0.42284 0.42693 0.42849 0.43259 Beta virt. eigenvalues -- 0.43765 0.44535 0.44780 0.45221 0.45696 Beta virt. eigenvalues -- 0.46493 0.46676 0.47405 0.47782 0.48159 Beta virt. eigenvalues -- 0.48712 0.49169 0.49498 0.49580 0.50424 Beta virt. eigenvalues -- 0.50948 0.51415 0.52201 0.52630 0.52844 Beta virt. eigenvalues -- 0.53567 0.54286 0.54568 0.55308 0.55570 Beta virt. eigenvalues -- 0.56353 0.56905 0.57210 0.57599 0.57880 Beta virt. eigenvalues -- 0.58496 0.59539 0.60052 0.60155 0.60548 Beta virt. eigenvalues -- 0.61451 0.62114 0.62255 0.62979 0.64179 Beta virt. eigenvalues -- 0.64572 0.64760 0.65741 0.66581 0.67129 Beta virt. eigenvalues -- 0.67974 0.69360 0.69539 0.69669 0.70590 Beta virt. eigenvalues -- 0.71423 0.71959 0.73251 0.73845 0.74655 Beta virt. eigenvalues -- 0.74888 0.75426 0.75627 0.76317 0.77160 Beta virt. eigenvalues -- 0.77820 0.78188 0.79238 0.79613 0.80055 Beta virt. eigenvalues -- 0.80555 0.80888 0.81796 0.82558 0.82721 Beta virt. eigenvalues -- 0.83369 0.83579 0.84166 0.85075 0.85476 Beta virt. eigenvalues -- 0.86253 0.86712 0.87069 0.87583 0.87952 Beta virt. eigenvalues -- 0.89311 0.89697 0.90184 0.90494 0.91537 Beta virt. eigenvalues -- 0.92283 0.92882 0.93155 0.93586 0.93668 Beta virt. eigenvalues -- 0.93981 0.95584 0.96159 0.96851 0.97194 Beta virt. eigenvalues -- 0.97362 0.98206 0.98777 0.99369 1.00088 Beta virt. eigenvalues -- 1.00452 1.01955 1.02141 1.03349 1.03550 Beta virt. eigenvalues -- 1.04379 1.04409 1.05296 1.05620 1.05959 Beta virt. eigenvalues -- 1.06341 1.07173 1.08212 1.08499 1.09359 Beta virt. eigenvalues -- 1.10436 1.10732 1.10937 1.11907 1.12497 Beta virt. eigenvalues -- 1.12927 1.13688 1.14719 1.15037 1.15378 Beta virt. eigenvalues -- 1.15907 1.16881 1.17718 1.18175 1.18682 Beta virt. eigenvalues -- 1.19321 1.20446 1.20674 1.21409 1.22684 Beta virt. eigenvalues -- 1.22802 1.23615 1.24313 1.25917 1.26002 Beta virt. eigenvalues -- 1.26556 1.26800 1.28670 1.29673 1.30651 Beta virt. eigenvalues -- 1.31039 1.31897 1.32054 1.32940 1.34440 Beta virt. eigenvalues -- 1.34577 1.35090 1.36124 1.36986 1.37163 Beta virt. eigenvalues -- 1.38310 1.38709 1.39349 1.40888 1.41494 Beta virt. eigenvalues -- 1.42100 1.43105 1.43752 1.44042 1.45354 Beta virt. eigenvalues -- 1.45999 1.47096 1.47386 1.48284 1.48914 Beta virt. eigenvalues -- 1.49993 1.50295 1.50684 1.51469 1.52088 Beta virt. eigenvalues -- 1.52914 1.53665 1.54208 1.54987 1.55222 Beta virt. eigenvalues -- 1.56670 1.56861 1.57420 1.58477 1.58788 Beta virt. eigenvalues -- 1.59321 1.60220 1.60259 1.61266 1.61839 Beta virt. eigenvalues -- 1.62374 1.63366 1.64043 1.64664 1.65730 Beta virt. eigenvalues -- 1.65870 1.66115 1.66210 1.67438 1.68104 Beta virt. eigenvalues -- 1.68429 1.68945 1.69179 1.70358 1.71497 Beta virt. eigenvalues -- 1.72911 1.73418 1.74733 1.75566 1.76517 Beta virt. eigenvalues -- 1.77117 1.77871 1.78325 1.79686 1.79985 Beta virt. eigenvalues -- 1.80564 1.80764 1.81314 1.82007 1.82950 Beta virt. eigenvalues -- 1.84051 1.84115 1.84877 1.85325 1.87628 Beta virt. eigenvalues -- 1.88428 1.88865 1.89472 1.90275 1.91014 Beta virt. eigenvalues -- 1.92107 1.93641 1.94538 1.94833 1.96374 Beta virt. eigenvalues -- 1.97094 1.98515 1.98847 1.99968 2.01449 Beta virt. eigenvalues -- 2.01855 2.02318 2.02867 2.03129 2.04160 Beta virt. eigenvalues -- 2.04738 2.05773 2.07171 2.08504 2.08827 Beta virt. eigenvalues -- 2.10519 2.11239 2.11727 2.12151 2.14271 Beta virt. eigenvalues -- 2.14820 2.15251 2.15809 2.16561 2.16729 Beta virt. eigenvalues -- 2.18584 2.19172 2.19859 2.20549 2.21493 Beta virt. eigenvalues -- 2.22614 2.23050 2.23619 2.26090 2.26583 Beta virt. eigenvalues -- 2.28683 2.29524 2.31416 2.31925 2.33262 Beta virt. eigenvalues -- 2.33956 2.34652 2.35787 2.36530 2.37358 Beta virt. eigenvalues -- 2.38536 2.40497 2.41142 2.42991 2.44764 Beta virt. eigenvalues -- 2.45332 2.46483 2.48383 2.49256 2.52057 Beta virt. eigenvalues -- 2.52835 2.53260 2.56838 2.58424 2.59383 Beta virt. eigenvalues -- 2.60090 2.62128 2.64058 2.65325 2.67246 Beta virt. eigenvalues -- 2.69574 2.71112 2.72357 2.73880 2.75157 Beta virt. eigenvalues -- 2.77156 2.78261 2.82658 2.84129 2.84351 Beta virt. eigenvalues -- 2.86171 2.88638 2.91570 2.92677 2.96261 Beta virt. eigenvalues -- 2.97630 2.99893 3.01617 3.03650 3.04448 Beta virt. eigenvalues -- 3.06502 3.08396 3.10403 3.13269 3.17790 Beta virt. eigenvalues -- 3.21452 3.22929 3.23940 3.25320 3.26357 Beta virt. eigenvalues -- 3.28650 3.29697 3.31000 3.31882 3.34085 Beta virt. eigenvalues -- 3.36205 3.36978 3.37498 3.39143 3.40239 Beta virt. eigenvalues -- 3.41382 3.43414 3.44227 3.45611 3.46747 Beta virt. eigenvalues -- 3.47086 3.49100 3.50292 3.50914 3.51621 Beta virt. eigenvalues -- 3.53494 3.54388 3.55477 3.56524 3.57376 Beta virt. eigenvalues -- 3.58329 3.59757 3.60993 3.61893 3.62182 Beta virt. eigenvalues -- 3.62854 3.64289 3.65238 3.66471 3.67784 Beta virt. eigenvalues -- 3.68928 3.69183 3.71501 3.71939 3.72763 Beta virt. eigenvalues -- 3.74454 3.74729 3.75937 3.76902 3.79003 Beta virt. eigenvalues -- 3.79800 3.79972 3.81427 3.81954 3.82967 Beta virt. eigenvalues -- 3.83778 3.85567 3.86031 3.88222 3.88848 Beta virt. eigenvalues -- 3.89718 3.91111 3.93050 3.93411 3.95096 Beta virt. eigenvalues -- 3.95855 3.97253 3.98104 4.00340 4.01910 Beta virt. eigenvalues -- 4.02687 4.03647 4.04980 4.05076 4.07197 Beta virt. eigenvalues -- 4.07824 4.08563 4.09210 4.10834 4.12086 Beta virt. eigenvalues -- 4.13607 4.14273 4.15868 4.17180 4.18736 Beta virt. eigenvalues -- 4.20724 4.22030 4.22696 4.24017 4.24604 Beta virt. eigenvalues -- 4.26460 4.27316 4.29339 4.29907 4.32508 Beta virt. eigenvalues -- 4.33178 4.34258 4.35220 4.36070 4.38626 Beta virt. eigenvalues -- 4.40785 4.41914 4.43301 4.44672 4.45567 Beta virt. eigenvalues -- 4.46618 4.47579 4.50029 4.51008 4.53497 Beta virt. eigenvalues -- 4.54206 4.55484 4.55968 4.57970 4.59401 Beta virt. eigenvalues -- 4.59975 4.61462 4.61907 4.63504 4.64267 Beta virt. eigenvalues -- 4.65055 4.65900 4.67774 4.68853 4.72847 Beta virt. eigenvalues -- 4.73796 4.74941 4.76024 4.77199 4.78097 Beta virt. eigenvalues -- 4.80124 4.81234 4.83723 4.84758 4.87023 Beta virt. eigenvalues -- 4.88395 4.89058 4.90021 4.91348 4.92872 Beta virt. eigenvalues -- 4.95583 4.96370 4.97852 5.00295 5.01307 Beta virt. eigenvalues -- 5.03416 5.03799 5.06571 5.08353 5.09514 Beta virt. eigenvalues -- 5.10500 5.11681 5.13355 5.14299 5.15235 Beta virt. eigenvalues -- 5.16512 5.16806 5.17983 5.19854 5.21614 Beta virt. eigenvalues -- 5.23434 5.25052 5.26301 5.27403 5.29620 Beta virt. eigenvalues -- 5.30541 5.31760 5.33508 5.35323 5.36485 Beta virt. eigenvalues -- 5.37765 5.39060 5.40205 5.41217 5.41490 Beta virt. eigenvalues -- 5.43366 5.47793 5.48361 5.50051 5.52613 Beta virt. eigenvalues -- 5.53507 5.57996 5.59206 5.61844 5.62719 Beta virt. eigenvalues -- 5.65956 5.68068 5.69776 5.71210 5.73253 Beta virt. eigenvalues -- 5.77759 5.81513 5.82854 5.85662 5.87478 Beta virt. eigenvalues -- 5.88238 5.92212 5.93364 5.95480 5.95721 Beta virt. eigenvalues -- 5.99093 6.00337 6.01825 6.04080 6.06955 Beta virt. eigenvalues -- 6.10140 6.13383 6.15308 6.20726 6.21730 Beta virt. eigenvalues -- 6.23769 6.24431 6.35802 6.38891 6.44056 Beta virt. eigenvalues -- 6.47197 6.49658 6.51370 6.57092 6.58525 Beta virt. eigenvalues -- 6.61525 6.62717 6.63220 6.66412 6.68214 Beta virt. eigenvalues -- 6.68759 6.71513 6.75586 6.78287 6.79002 Beta virt. eigenvalues -- 6.81513 6.81920 6.88309 6.97666 6.98979 Beta virt. eigenvalues -- 7.05796 7.07518 7.17468 7.18684 7.20430 Beta virt. eigenvalues -- 7.24013 7.26127 7.29571 7.35623 7.41293 Beta virt. eigenvalues -- 7.46193 7.54565 7.66854 7.77243 7.95341 Beta virt. eigenvalues -- 7.97236 8.28906 8.34897 13.16898 14.62272 Beta virt. eigenvalues -- 16.74913 17.30899 17.61748 17.79945 18.15930 Beta virt. eigenvalues -- 18.32822 19.39237 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.427659 0.470327 0.014795 -0.009882 -0.064772 -0.045944 2 C 0.470327 6.994001 0.447785 0.422324 -0.695480 0.042988 3 H 0.014795 0.447785 0.368521 -0.011885 -0.097834 0.013255 4 H -0.009882 0.422324 -0.011885 0.409019 -0.022027 -0.007121 5 C -0.064772 -0.695480 -0.097834 -0.022027 6.145423 -0.454221 6 C -0.045944 0.042988 0.013255 -0.007121 -0.454221 6.496845 7 H -0.008790 -0.013747 -0.009106 0.002468 0.021073 0.249293 8 H -0.041876 -0.131416 -0.010646 -0.004910 -0.016657 0.363380 9 C 0.011164 0.005046 0.004126 0.002580 0.015427 -0.004338 10 H 0.002747 0.018383 0.001370 0.000106 -0.036738 0.006884 11 H 0.001959 -0.001901 0.002380 -0.000897 -0.018108 -0.114850 12 C 0.000650 -0.028372 -0.000171 -0.001011 -0.077588 0.001471 13 H -0.000009 -0.000374 -0.000229 0.000024 0.008677 0.048290 14 H 0.000658 0.001587 0.000254 -0.000070 -0.019702 -0.028879 15 C 0.001451 -0.046357 -0.012381 -0.018648 -0.170848 -0.085422 16 H -0.004145 -0.036277 -0.004436 -0.000021 0.032928 -0.018299 17 H 0.000165 0.013548 -0.001936 -0.000820 -0.064343 -0.054112 18 H -0.000320 -0.015465 0.000506 -0.008962 -0.070413 0.023198 19 O 0.024010 0.021918 0.006305 -0.002348 -0.756039 0.323185 20 H -0.008564 -0.061192 -0.003390 -0.000078 0.100249 -0.042152 21 O 0.000198 0.000416 0.000116 -0.000073 -0.004991 -0.032893 22 O 0.000035 -0.000582 0.000039 -0.000040 0.000080 -0.007906 7 8 9 10 11 12 1 H -0.008790 -0.041876 0.011164 0.002747 0.001959 0.000650 2 C -0.013747 -0.131416 0.005046 0.018383 -0.001901 -0.028372 3 H -0.009106 -0.010646 0.004126 0.001370 0.002380 -0.000171 4 H 0.002468 -0.004910 0.002580 0.000106 -0.000897 -0.001011 5 C 0.021073 -0.016657 0.015427 -0.036738 -0.018108 -0.077588 6 C 0.249293 0.363380 -0.004338 0.006884 -0.114850 0.001471 7 H 0.568260 0.023986 -0.048624 -0.000640 -0.048531 -0.025591 8 H 0.023986 0.612218 -0.125452 -0.030225 -0.040375 0.037161 9 C -0.048624 -0.125452 6.016027 0.482997 0.434500 -0.264978 10 H -0.000640 -0.030225 0.482997 0.445392 -0.012013 -0.092766 11 H -0.048531 -0.040375 0.434500 -0.012013 0.710002 -0.077211 12 C -0.025591 0.037161 -0.264978 -0.092766 -0.077211 6.272706 13 H 0.004625 0.024139 -0.141640 -0.000261 -0.121773 0.382810 14 H -0.016880 -0.039737 0.055813 -0.003361 0.072562 0.305418 15 C -0.004895 0.036109 -0.038063 -0.009592 -0.021126 0.005914 16 H -0.004356 0.007965 -0.006605 -0.001340 -0.003538 0.000906 17 H 0.010666 0.003995 -0.004206 -0.003891 -0.013584 -0.002107 18 H -0.002904 0.002540 0.004097 0.000757 0.002764 0.001428 19 O -0.000687 -0.018504 0.001990 0.012757 0.003149 0.004874 20 H -0.001014 0.017802 0.010240 -0.021619 -0.004570 -0.001889 21 O -0.033075 -0.028299 0.010867 0.006150 0.012148 0.029749 22 O 0.005885 0.000847 -0.015873 -0.003734 -0.005240 -0.121308 13 14 15 16 17 18 1 H -0.000009 0.000658 0.001451 -0.004145 0.000165 -0.000320 2 C -0.000374 0.001587 -0.046357 -0.036277 0.013548 -0.015465 3 H -0.000229 0.000254 -0.012381 -0.004436 -0.001936 0.000506 4 H 0.000024 -0.000070 -0.018648 -0.000021 -0.000820 -0.008962 5 C 0.008677 -0.019702 -0.170848 0.032928 -0.064343 -0.070413 6 C 0.048290 -0.028879 -0.085422 -0.018299 -0.054112 0.023198 7 H 0.004625 -0.016880 -0.004895 -0.004356 0.010666 -0.002904 8 H 0.024139 -0.039737 0.036109 0.007965 0.003995 0.002540 9 C -0.141640 0.055813 -0.038063 -0.006605 -0.004206 0.004097 10 H -0.000261 -0.003361 -0.009592 -0.001340 -0.003891 0.000757 11 H -0.121773 0.072562 -0.021126 -0.003538 -0.013584 0.002764 12 C 0.382810 0.305418 0.005914 0.000906 -0.002107 0.001428 13 H 0.689071 -0.218538 0.003261 -0.000165 0.001759 0.000215 14 H -0.218538 0.612133 -0.001628 0.000159 -0.001017 -0.000220 15 C 0.003261 -0.001628 6.409211 0.406831 0.381868 0.466973 16 H -0.000165 0.000159 0.406831 0.365384 0.001985 -0.009170 17 H 0.001759 -0.001017 0.381868 0.001985 0.408403 -0.016719 18 H 0.000215 -0.000220 0.466973 -0.009170 -0.016719 0.419959 19 O 0.001251 0.000442 0.044009 -0.001427 -0.000131 -0.003076 20 H 0.000101 -0.000685 0.017998 -0.002351 0.023048 -0.001552 21 O 0.003113 0.018484 -0.001642 -0.000787 -0.000194 0.000001 22 O 0.036821 0.043000 0.000128 0.000325 0.000097 -0.000010 19 20 21 22 1 H 0.024010 -0.008564 0.000198 0.000035 2 C 0.021918 -0.061192 0.000416 -0.000582 3 H 0.006305 -0.003390 0.000116 0.000039 4 H -0.002348 -0.000078 -0.000073 -0.000040 5 C -0.756039 0.100249 -0.004991 0.000080 6 C 0.323185 -0.042152 -0.032893 -0.007906 7 H -0.000687 -0.001014 -0.033075 0.005885 8 H -0.018504 0.017802 -0.028299 0.000847 9 C 0.001990 0.010240 0.010867 -0.015873 10 H 0.012757 -0.021619 0.006150 -0.003734 11 H 0.003149 -0.004570 0.012148 -0.005240 12 C 0.004874 -0.001889 0.029749 -0.121308 13 H 0.001251 0.000101 0.003113 0.036821 14 H 0.000442 -0.000685 0.018484 0.043000 15 C 0.044009 0.017998 -0.001642 0.000128 16 H -0.001427 -0.002351 -0.000787 0.000325 17 H -0.000131 0.023048 -0.000194 0.000097 18 H -0.003076 -0.001552 0.000001 -0.000010 19 O 9.159075 0.094872 -0.000954 0.000013 20 H 0.094872 0.751074 -0.000089 0.000051 21 O -0.000954 -0.000089 8.431316 -0.294370 22 O 0.000013 0.000051 -0.294370 8.759452 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.002894 0.000660 -0.000685 -0.001947 -0.000950 -0.000184 2 C 0.000660 0.002036 -0.000096 -0.001313 -0.003947 0.002604 3 H -0.000685 -0.000096 0.000176 0.000206 0.000499 -0.000164 4 H -0.001947 -0.001313 0.000206 0.001654 0.001717 0.000086 5 C -0.000950 -0.003947 0.000499 0.001717 0.015466 -0.010447 6 C -0.000184 0.002604 -0.000164 0.000086 -0.010447 -0.005717 7 H -0.001067 -0.002411 0.000427 0.000217 0.004119 -0.004968 8 H 0.001577 0.000787 0.000176 -0.000019 -0.000012 -0.000288 9 C -0.002781 0.000490 -0.000022 0.001251 0.004708 0.006126 10 H -0.000351 -0.001092 0.000014 0.000023 -0.000260 -0.000370 11 H -0.000307 -0.000038 -0.000063 0.000164 -0.002827 0.013298 12 C -0.000490 -0.000774 0.000053 0.000092 -0.000001 -0.005112 13 H -0.000006 0.000111 0.000048 0.000009 -0.000306 -0.008511 14 H 0.000088 0.000008 -0.000054 -0.000020 0.000157 0.005727 15 C 0.002430 0.001490 -0.000312 -0.001626 -0.007659 0.000679 16 H 0.000024 -0.000158 0.000127 0.000062 0.000869 0.000007 17 H 0.000134 0.000038 0.000099 0.000008 0.002812 -0.000597 18 H -0.000019 0.000284 -0.000207 -0.000156 -0.002346 0.000515 19 O 0.000949 0.000599 -0.000103 -0.000518 -0.002124 0.000861 20 H -0.000127 0.000045 0.000044 0.000085 0.000853 -0.000873 21 O 0.000180 0.000987 -0.000131 0.000007 0.000058 0.009515 22 O -0.000057 -0.000248 -0.000004 -0.000002 0.000407 -0.002220 7 8 9 10 11 12 1 H -0.001067 0.001577 -0.002781 -0.000351 -0.000307 -0.000490 2 C -0.002411 0.000787 0.000490 -0.001092 -0.000038 -0.000774 3 H 0.000427 0.000176 -0.000022 0.000014 -0.000063 0.000053 4 H 0.000217 -0.000019 0.001251 0.000023 0.000164 0.000092 5 C 0.004119 -0.000012 0.004708 -0.000260 -0.002827 -0.000001 6 C -0.004968 -0.000288 0.006126 -0.000370 0.013298 -0.005112 7 H 0.011213 -0.001733 -0.003796 0.003145 0.001154 0.002371 8 H -0.001733 -0.011426 0.008818 0.003429 0.001835 -0.000246 9 C -0.003796 0.008818 0.024651 -0.008510 -0.011138 -0.015128 10 H 0.003145 0.003429 -0.008510 0.016703 0.001312 -0.010067 11 H 0.001154 0.001835 -0.011138 0.001312 0.002655 -0.009468 12 C 0.002371 -0.000246 -0.015128 -0.010067 -0.009468 -0.003075 13 H -0.001213 -0.003171 -0.005131 -0.007962 0.001734 0.030052 14 H 0.001266 0.002518 -0.004884 0.003599 -0.000203 -0.007868 15 C -0.004046 -0.001703 0.002095 -0.001094 0.001171 0.000222 16 H -0.000230 -0.000361 0.000720 0.000275 0.000232 -0.000155 17 H 0.000246 -0.000502 0.000917 0.000551 0.000688 -0.000069 18 H 0.000052 0.000311 -0.001678 -0.000374 -0.000582 0.000058 19 O -0.001050 -0.000426 -0.000330 -0.000997 0.000781 -0.000215 20 H 0.000075 -0.000276 0.001264 0.000256 -0.000133 -0.000056 21 O -0.005044 -0.000314 0.012923 0.000994 -0.000974 0.002178 22 O 0.001351 0.001508 -0.002228 -0.000414 -0.000355 -0.003697 13 14 15 16 17 18 1 H -0.000006 0.000088 0.002430 0.000024 0.000134 -0.000019 2 C 0.000111 0.000008 0.001490 -0.000158 0.000038 0.000284 3 H 0.000048 -0.000054 -0.000312 0.000127 0.000099 -0.000207 4 H 0.000009 -0.000020 -0.001626 0.000062 0.000008 -0.000156 5 C -0.000306 0.000157 -0.007659 0.000869 0.002812 -0.002346 6 C -0.008511 0.005727 0.000679 0.000007 -0.000597 0.000515 7 H -0.001213 0.001266 -0.004046 -0.000230 0.000246 0.000052 8 H -0.003171 0.002518 -0.001703 -0.000361 -0.000502 0.000311 9 C -0.005131 -0.004884 0.002095 0.000720 0.000917 -0.001678 10 H -0.007962 0.003599 -0.001094 0.000275 0.000551 -0.000374 11 H 0.001734 -0.000203 0.001171 0.000232 0.000688 -0.000582 12 C 0.030052 -0.007868 0.000222 -0.000155 -0.000069 0.000058 13 H 0.022957 -0.005128 -0.000589 -0.000091 -0.000151 0.000017 14 H -0.005128 0.017236 0.000705 0.000024 0.000094 0.000008 15 C -0.000589 0.000705 0.007588 -0.000565 -0.003904 0.003097 16 H -0.000091 0.000024 -0.000565 -0.000809 -0.000808 0.000962 17 H -0.000151 0.000094 -0.003904 -0.000808 0.000093 0.001039 18 H 0.000017 0.000008 0.003097 0.000962 0.001039 -0.001746 19 O -0.000155 0.000255 0.001746 -0.000163 -0.000508 0.000572 20 H -0.000081 0.000005 -0.000543 -0.000058 -0.000178 0.000160 21 O -0.021578 -0.010219 0.000437 0.000099 -0.000028 -0.000023 22 O 0.010270 0.004979 0.000043 0.000009 0.000059 0.000000 19 20 21 22 1 H 0.000949 -0.000127 0.000180 -0.000057 2 C 0.000599 0.000045 0.000987 -0.000248 3 H -0.000103 0.000044 -0.000131 -0.000004 4 H -0.000518 0.000085 0.000007 -0.000002 5 C -0.002124 0.000853 0.000058 0.000407 6 C 0.000861 -0.000873 0.009515 -0.002220 7 H -0.001050 0.000075 -0.005044 0.001351 8 H -0.000426 -0.000276 -0.000314 0.001508 9 C -0.000330 0.001264 0.012923 -0.002228 10 H -0.000997 0.000256 0.000994 -0.000414 11 H 0.000781 -0.000133 -0.000974 -0.000355 12 C -0.000215 -0.000056 0.002178 -0.003697 13 H -0.000155 -0.000081 -0.021578 0.010270 14 H 0.000255 0.000005 -0.010219 0.004979 15 C 0.001746 -0.000543 0.000437 0.000043 16 H -0.000163 -0.000058 0.000099 0.000009 17 H -0.000508 -0.000178 -0.000028 0.000059 18 H 0.000572 0.000160 -0.000023 0.000000 19 O 0.001393 -0.000638 0.000134 -0.000012 20 H -0.000638 0.000249 0.000026 -0.000004 21 O 0.000134 0.000026 0.452404 -0.157062 22 O -0.000012 -0.000004 -0.157062 0.857855 Mulliken charges and spin densities: 1 2 1 H 0.228484 -0.000036 2 C -1.407159 0.000063 3 H 0.292563 0.000027 4 H 0.252272 -0.000020 5 C 2.245904 0.000787 6 C -0.672652 -0.000034 7 H 0.332586 0.000077 8 H 0.357956 0.000484 9 C -0.405093 0.008337 10 H 0.238638 -0.001191 11 H 0.244254 -0.001063 12 C -0.350094 -0.021393 13 H 0.278833 0.011126 14 H 0.220208 0.008292 15 C -1.363152 -0.000338 16 H 0.276435 0.000012 17 H 0.317524 0.000032 18 H 0.206372 -0.000056 19 O -0.914685 0.000051 20 H 0.133710 0.000097 21 O -0.115192 0.284571 22 O -0.397709 0.710177 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.633840 0.000034 5 C 2.245904 0.000787 6 C 0.017890 0.000526 9 C 0.077798 0.006082 12 C 0.148947 -0.001975 15 C -0.562821 -0.000350 19 O -0.780975 0.000148 21 O -0.115192 0.284571 22 O -0.397709 0.710177 Electronic spatial extent (au): = 1819.6738 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4991 Y= 1.5640 Z= 0.7203 Tot= 2.2830 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.8450 YY= -53.1619 ZZ= -56.3696 XY= -6.6623 XZ= 4.6836 YZ= 2.0354 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.7195 YY= 6.9636 ZZ= 3.7559 XY= -6.6623 XZ= 4.6836 YZ= 2.0354 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 24.6102 YYY= 10.1865 ZZZ= -2.1749 XYY= -2.3985 XXY= 11.8676 XXZ= 6.1453 XZZ= -8.8072 YZZ= -1.3434 YYZ= 2.1123 XYZ= 2.9663 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1952.8837 YYYY= -277.9688 ZZZZ= -250.8634 XXXY= -52.8563 XXXZ= 16.9482 YYYX= 30.3838 YYYZ= -4.2325 ZZZX= -6.3485 ZZZY= 0.3820 XXYY= -340.1433 XXZZ= -336.2833 YYZZ= -94.1238 XXYZ= 14.9660 YYXZ= 3.8158 ZZXY= 1.7856 N-N= 4.823976990870D+02 E-N=-2.044765072129D+03 KE= 4.593155151687D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.00462 0.00165 0.00154 2 C(13) -0.00001 -0.01577 -0.00563 -0.00526 3 H(1) 0.00000 0.00205 0.00073 0.00068 4 H(1) 0.00000 -0.00734 -0.00262 -0.00245 5 C(13) 0.00008 0.08488 0.03029 0.02831 6 C(13) -0.00012 -0.13173 -0.04700 -0.04394 7 H(1) 0.00020 0.89905 0.32080 0.29989 8 H(1) 0.00003 0.11364 0.04055 0.03790 9 C(13) -0.00095 -1.07279 -0.38280 -0.35785 10 H(1) -0.00039 -1.73806 -0.62018 -0.57975 11 H(1) -0.00011 -0.50391 -0.17981 -0.16809 12 C(13) -0.01080 -12.13654 -4.33062 -4.04831 13 H(1) 0.00545 24.38253 8.70029 8.13314 14 H(1) 0.00469 20.94345 7.47314 6.98598 15 C(13) 0.00000 -0.00449 -0.00160 -0.00150 16 H(1) 0.00000 0.00143 0.00051 0.00048 17 H(1) 0.00000 0.00289 0.00103 0.00096 18 H(1) 0.00000 -0.00791 -0.00282 -0.00264 19 O(17) 0.00002 -0.01006 -0.00359 -0.00336 20 H(1) 0.00000 -0.00265 -0.00095 -0.00088 21 O(17) 0.03908 -23.69017 -8.45324 -7.90219 22 O(17) 0.03951 -23.95318 -8.54709 -7.98992 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001090 -0.000627 -0.000462 2 Atom 0.001323 -0.000662 -0.000661 3 Atom 0.001320 -0.000562 -0.000758 4 Atom 0.000847 -0.000423 -0.000425 5 Atom 0.002342 -0.001186 -0.001157 6 Atom 0.005726 -0.003026 -0.002700 7 Atom 0.008192 -0.003666 -0.004526 8 Atom 0.003617 -0.002617 -0.001000 9 Atom 0.004481 -0.000766 -0.003715 10 Atom 0.001849 0.000342 -0.002192 11 Atom 0.004526 -0.001105 -0.003421 12 Atom 0.001193 0.005776 -0.006969 13 Atom -0.005930 0.014661 -0.008731 14 Atom -0.001092 -0.002332 0.003424 15 Atom 0.001585 -0.000864 -0.000721 16 Atom 0.001615 -0.000998 -0.000616 17 Atom 0.001424 -0.000787 -0.000638 18 Atom 0.000925 -0.000503 -0.000422 19 Atom 0.001394 -0.000590 -0.000804 20 Atom 0.001043 -0.000336 -0.000706 21 Atom -0.543781 0.158018 0.385762 22 Atom -0.983846 0.267829 0.716017 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000216 -0.000565 0.000077 2 Atom -0.000248 -0.000262 0.000026 3 Atom -0.000652 -0.000141 0.000052 4 Atom -0.000116 -0.000098 0.000011 5 Atom 0.000287 -0.000049 0.000006 6 Atom 0.001617 -0.001897 -0.000915 7 Atom -0.002659 -0.000407 0.000113 8 Atom 0.000410 -0.002841 -0.000193 9 Atom 0.006078 -0.001059 -0.000237 10 Atom 0.003421 -0.000852 -0.000496 11 Atom 0.005267 0.002964 0.001960 12 Atom 0.012843 -0.004491 -0.010156 13 Atom 0.007627 -0.000418 -0.004565 14 Atom 0.007470 -0.008967 -0.010423 15 Atom 0.000231 0.000645 0.000074 16 Atom -0.000247 0.001011 -0.000084 17 Atom 0.000676 0.000895 0.000273 18 Atom 0.000121 0.000357 0.000034 19 Atom 0.000972 -0.000292 -0.000086 20 Atom 0.000806 -0.000092 -0.000033 21 Atom -0.512405 -0.619180 1.050013 22 Atom -0.988289 -1.103096 1.967882 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0007 -0.351 -0.125 -0.117 -0.0375 0.8891 -0.4562 1 H(1) Bbb -0.0006 -0.343 -0.122 -0.114 0.3273 0.4423 0.8350 Bcc 0.0013 0.694 0.248 0.231 0.9442 -0.1180 -0.3076 Baa -0.0007 -0.094 -0.034 -0.031 0.1750 0.6154 0.7686 2 C(13) Bbb -0.0007 -0.092 -0.033 -0.031 0.0145 0.7789 -0.6269 Bcc 0.0014 0.186 0.066 0.062 0.9845 -0.1209 -0.1274 Baa -0.0008 -0.413 -0.147 -0.138 -0.1474 -0.6376 0.7562 3 H(1) Bbb -0.0008 -0.405 -0.145 -0.135 0.2669 0.7105 0.6511 Bcc 0.0015 0.818 0.292 0.273 0.9524 -0.2978 -0.0654 Baa -0.0004 -0.232 -0.083 -0.077 0.0275 0.8036 -0.5945 4 H(1) Bbb -0.0004 -0.230 -0.082 -0.077 0.1145 0.5883 0.8005 Bcc 0.0009 0.462 0.165 0.154 0.9930 -0.0901 -0.0758 Baa -0.0012 -0.162 -0.058 -0.054 -0.0817 0.9804 -0.1791 5 C(13) Bbb -0.0012 -0.155 -0.055 -0.052 -0.0010 0.1796 0.9837 Bcc 0.0024 0.318 0.113 0.106 0.9967 0.0805 -0.0137 Baa -0.0038 -0.509 -0.182 -0.170 -0.0035 0.7696 0.6385 6 C(13) Bbb -0.0027 -0.359 -0.128 -0.120 0.2845 -0.6114 0.7384 Bcc 0.0065 0.868 0.310 0.289 0.9587 0.1842 -0.2169 Baa -0.0045 -2.423 -0.865 -0.808 0.0134 -0.0883 0.9960 7 H(1) Bbb -0.0042 -2.259 -0.806 -0.753 0.2111 0.9739 0.0835 Bcc 0.0088 4.681 1.670 1.562 0.9774 -0.2092 -0.0317 Baa -0.0026 -1.411 -0.503 -0.470 -0.0557 0.9982 0.0212 8 H(1) Bbb -0.0024 -1.255 -0.448 -0.419 0.4295 0.0048 0.9031 Bcc 0.0050 2.665 0.951 0.889 0.9014 0.0594 -0.4290 Baa -0.0049 -0.657 -0.234 -0.219 -0.5396 0.7752 -0.3285 9 C(13) Bbb -0.0037 -0.492 -0.176 -0.164 -0.1153 0.3185 0.9409 Bcc 0.0086 1.149 0.410 0.383 0.8340 0.5456 -0.0825 Baa -0.0025 -1.344 -0.480 -0.448 0.5615 -0.5668 0.6029 10 H(1) Bbb -0.0022 -1.183 -0.422 -0.395 -0.2936 0.5447 0.7855 Bcc 0.0047 2.527 0.902 0.843 0.7736 0.6181 -0.1395 Baa -0.0045 -2.423 -0.864 -0.808 0.0345 -0.5346 0.8444 11 H(1) Bbb -0.0042 -2.230 -0.796 -0.744 -0.5692 0.6840 0.4563 Bcc 0.0087 4.653 1.660 1.552 0.8215 0.4963 0.2807 Baa -0.0133 -1.786 -0.637 -0.596 -0.2978 0.5968 0.7450 12 C(13) Bbb -0.0074 -0.991 -0.354 -0.330 0.7663 -0.3160 0.5595 Bcc 0.0207 2.777 0.991 0.926 0.5694 0.7375 -0.3632 Baa -0.0101 -5.392 -1.924 -1.799 -0.4543 0.2948 0.8406 13 H(1) Bbb -0.0078 -4.173 -1.489 -1.392 0.8378 -0.1795 0.5157 Bcc 0.0179 9.566 3.413 3.191 0.3029 0.9385 -0.1655 Baa -0.0104 -5.525 -1.971 -1.843 -0.1675 0.8356 0.5231 14 H(1) Bbb -0.0080 -4.268 -1.523 -1.424 0.8410 -0.1557 0.5181 Bcc 0.0184 9.792 3.494 3.266 -0.5144 -0.5267 0.6767 Baa -0.0009 -0.121 -0.043 -0.040 -0.1294 -0.6636 0.7368 15 C(13) Bbb -0.0009 -0.117 -0.042 -0.039 -0.2345 0.7424 0.6276 Bcc 0.0018 0.238 0.085 0.079 0.9635 0.0915 0.2517 Baa -0.0010 -0.547 -0.195 -0.183 0.2352 0.8869 -0.3976 16 H(1) Bbb -0.0010 -0.534 -0.191 -0.178 -0.2837 0.4539 0.8447 Bcc 0.0020 1.082 0.386 0.361 0.9296 -0.0859 0.3583 Baa -0.0010 -0.531 -0.189 -0.177 0.0318 0.7546 -0.6555 17 H(1) Bbb -0.0010 -0.511 -0.182 -0.170 -0.4249 0.6038 0.6745 Bcc 0.0020 1.042 0.372 0.347 0.9047 0.2571 0.3398 Baa -0.0005 -0.276 -0.098 -0.092 0.0700 0.8235 -0.5630 18 H(1) Bbb -0.0005 -0.271 -0.097 -0.090 -0.2445 0.5613 0.7906 Bcc 0.0010 0.547 0.195 0.182 0.9671 0.0823 0.2407 Baa -0.0010 0.072 0.026 0.024 -0.3901 0.9006 -0.1917 19 O(17) Bbb -0.0008 0.060 0.022 0.020 0.0315 0.2211 0.9747 Bcc 0.0018 -0.132 -0.047 -0.044 0.9202 0.3742 -0.1146 Baa -0.0007 -0.383 -0.137 -0.128 0.2973 -0.5612 0.7725 20 H(1) Bbb -0.0007 -0.374 -0.133 -0.125 -0.2971 0.7145 0.6334 Bcc 0.0014 0.757 0.270 0.252 0.9074 0.4178 -0.0457 Baa -0.8541 61.805 22.054 20.616 0.8614 -0.0837 0.5010 21 O(17) Bbb -0.7713 55.809 19.914 18.616 0.3707 0.7778 -0.5075 Bcc 1.6254 -117.614 -41.968 -39.232 -0.3472 0.6229 0.7010 Baa -1.5318 110.841 39.551 36.972 0.9362 0.2750 0.2187 22 O(17) Bbb -1.4885 107.709 38.433 35.928 -0.0558 0.7308 -0.6803 Bcc 3.0203 -218.549 -77.984 -72.900 -0.3469 0.6247 0.6996 --------------------------------------------------------------------------------- 1\1\GINC-NODE358\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\04-Apr-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\M034\\0,2\H,-2.4228863 522,1.2170488116,-1.7443910882\C,-2.5385505065,1.2420908095,-0.6611151 297\H,-2.1824745905,2.2052843158,-0.2956029065\H,-3.5983739235,1.14828 94266,-0.4272798362\C,-1.7563303268,0.1030833623,-0.0230784443\C,-0.26 75907892,0.2537174154,-0.3740752542\H,0.0941436677,1.1973141562,0.0393 465945\H,-0.1924534333,0.3324346882,-1.4616703932\C,0.6296982135,-0.88 58605372,0.0951411292\H,0.2784053104,-1.8320700894,-0.3231210181\H,0.6 064155151,-0.9861037132,1.1820468051\C,2.0679286,-0.7231280081,-0.3402 193193\H,2.6812535717,-1.5833337344,-0.0738842028\H,2.159064804,-0.529 7652757,-1.4092867579\C,-1.9868785342,0.0841951738,1.4858682277\H,-1.5 892599192,0.9864548271,1.9511624862\H,-1.5018661038,-0.7737857733,1.95 57683794\H,-3.0541111779,0.0255777581,1.6974352595\O,-2.2804233075,-1. 090540666,-0.6091399372\H,-2.0345256201,-1.8398245767,-0.0662696916\O, 2.6175277629,0.423313823,0.353881997\O,3.8359251394,0.6765938064,-0.02 27588995\\Version=EM64L-G09RevD.01\State=2-A\HF=-462.0451851\S2=0.7545 45\S2-1=0.\S2A=0.750014\RMSD=3.332e-09\RMSF=1.319e-05\Dipole=-0.588600 3,-0.6111458,0.2946974\Quadrupole=-7.9446943,5.0973618,2.8473325,-5.04 58304,-3.3895114,-1.5669333\PG=C01 [X(C6H13O3)]\\@ THE WHOLE OF SCIENCE IS NOTHING MORE THAN A REFINEMENT OF EVERYDAY THINKING. -- A. EINSTEIN Job cpu time: 4 days 10 hours 52 minutes 29.4 seconds. File lengths (MBytes): RWF= 539 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Wed Apr 4 18:39:02 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "25-mhhp-r034-avtz.chk" ---- M034 ---- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-2.4228863522,1.2170488116,-1.7443910882 C,0,-2.5385505065,1.2420908095,-0.6611151297 H,0,-2.1824745905,2.2052843158,-0.2956029065 H,0,-3.5983739235,1.1482894266,-0.4272798362 C,0,-1.7563303268,0.1030833623,-0.0230784443 C,0,-0.2675907892,0.2537174154,-0.3740752542 H,0,0.0941436677,1.1973141562,0.0393465945 H,0,-0.1924534333,0.3324346882,-1.4616703932 C,0,0.6296982135,-0.8858605372,0.0951411292 H,0,0.2784053104,-1.8320700894,-0.3231210181 H,0,0.6064155151,-0.9861037132,1.1820468051 C,0,2.0679286,-0.7231280081,-0.3402193193 H,0,2.6812535717,-1.5833337344,-0.0738842028 H,0,2.159064804,-0.5297652757,-1.4092867579 C,0,-1.9868785342,0.0841951738,1.4858682277 H,0,-1.5892599192,0.9864548271,1.9511624862 H,0,-1.5018661038,-0.7737857733,1.9557683794 H,0,-3.0541111779,0.0255777581,1.6974352595 O,0,-2.2804233075,-1.090540666,-0.6091399372 H,0,-2.0345256201,-1.8398245767,-0.0662696916 O,0,2.6175277629,0.423313823,0.353881997 O,0,3.8359251394,0.6765938064,-0.0227588995 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.09 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0894 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5219 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.537 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5266 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4293 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0919 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.093 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5244 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0925 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0918 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5115 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0895 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0902 calculate D2E/DX2 analytically ! ! R16 R(12,21) 1.4485 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0903 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0919 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0896 calculate D2E/DX2 analytically ! ! R20 R(19,20) 0.9574 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.3002 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.6011 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.3408 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.1816 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.7793 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.6613 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.2183 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.193 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 110.2444 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 105.3453 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 111.9151 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 110.0832 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 109.852 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 108.6108 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 107.5105 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 115.2507 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.9626 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 109.5411 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 108.6411 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 109.8964 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 111.2544 calculate D2E/DX2 analytically ! ! A21 A(6,9,12) 113.013 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 107.1426 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 106.7939 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 108.4776 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 112.3485 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 112.401 calculate D2E/DX2 analytically ! ! A27 A(9,12,21) 107.9526 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 109.4315 calculate D2E/DX2 analytically ! ! A29 A(13,12,21) 107.1069 calculate D2E/DX2 analytically ! ! A30 A(14,12,21) 107.325 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 110.8871 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 111.5943 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 109.9087 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 107.7355 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.5948 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.0143 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 109.081 calculate D2E/DX2 analytically ! ! A38 A(12,21,22) 111.7726 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 60.1655 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) -176.4948 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -58.0352 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -59.9544 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 63.3853 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) -178.155 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 179.6794 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -56.9809 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 61.4788 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) 61.8198 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -53.5874 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) -174.8783 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -60.5221 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -175.9293 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 62.7798 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 177.0099 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 61.6027 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -59.6882 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -64.5739 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) 175.3132 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 55.5056 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 57.1659 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -62.947 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) 177.2454 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 179.7656 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 59.6527 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -60.155 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) -162.4458 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) 79.9534 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -43.7235 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) 57.7297 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) -60.7675 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,12) 176.9103 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) -179.4628 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) 62.0401 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,12) -60.2822 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) -62.9467 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 178.5561 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,12) 56.2339 calculate D2E/DX2 analytically ! ! D40 D(6,9,12,13) -175.0695 calculate D2E/DX2 analytically ! ! D41 D(6,9,12,14) -51.1164 calculate D2E/DX2 analytically ! ! D42 D(6,9,12,21) 67.0566 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,13) -54.1117 calculate D2E/DX2 analytically ! ! D44 D(10,9,12,14) 69.8414 calculate D2E/DX2 analytically ! ! D45 D(10,9,12,21) -171.9856 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,13) 61.0685 calculate D2E/DX2 analytically ! ! D47 D(11,9,12,14) -174.9784 calculate D2E/DX2 analytically ! ! D48 D(11,9,12,21) -56.8054 calculate D2E/DX2 analytically ! ! D49 D(9,12,21,22) -176.4654 calculate D2E/DX2 analytically ! ! D50 D(13,12,21,22) 62.3416 calculate D2E/DX2 analytically ! ! D51 D(14,12,21,22) -55.0861 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 -2.422886 1.217049 -1.744391 2 6 0 -2.538551 1.242091 -0.661115 3 1 0 -2.182475 2.205284 -0.295603 4 1 0 -3.598374 1.148289 -0.427280 5 6 0 -1.756330 0.103083 -0.023078 6 6 0 -0.267591 0.253717 -0.374075 7 1 0 0.094144 1.197314 0.039347 8 1 0 -0.192453 0.332435 -1.461670 9 6 0 0.629698 -0.885861 0.095141 10 1 0 0.278405 -1.832070 -0.323121 11 1 0 0.606416 -0.986104 1.182047 12 6 0 2.067929 -0.723128 -0.340219 13 1 0 2.681254 -1.583334 -0.073884 14 1 0 2.159065 -0.529765 -1.409287 15 6 0 -1.986879 0.084195 1.485868 16 1 0 -1.589260 0.986455 1.951162 17 1 0 -1.501866 -0.773786 1.955768 18 1 0 -3.054111 0.025578 1.697435 19 8 0 -2.280423 -1.090541 -0.609140 20 1 0 -2.034526 -1.839825 -0.066270 21 8 0 2.617528 0.423314 0.353882 22 8 0 3.835925 0.676594 -0.022759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089721 0.000000 3 H 1.770140 1.090014 0.000000 4 H 1.766715 1.089359 1.771821 0.000000 5 C 2.155953 1.521939 2.162202 2.156144 0.000000 6 C 2.729665 2.493297 2.735242 3.449233 1.536956 7 H 3.085053 2.724652 2.512207 3.722208 2.150696 8 H 2.416051 2.640556 2.971105 3.651832 2.137255 9 C 4.138161 3.890745 4.197163 4.720941 2.585560 10 H 4.314407 4.183294 4.728310 4.891095 2.824003 11 H 4.753377 4.272342 4.488465 4.982552 2.867268 12 C 5.089539 5.018437 5.161736 5.967978 3.925323 13 H 6.056813 5.964413 6.169168 6.857140 4.747498 14 H 4.915072 5.076103 5.250691 6.076866 4.201475 15 C 3.450802 2.500920 2.776854 2.718336 1.526574 16 H 3.795421 2.791146 2.624005 3.117646 2.169305 17 H 4.301497 3.462160 3.795624 3.710611 2.179332 18 H 3.696514 2.703418 3.079460 2.463964 2.156481 19 O 2.575667 2.347446 3.312154 2.604309 1.429293 20 H 3.508759 3.179007 4.054305 3.391869 1.963199 21 O 5.517113 5.318436 5.161131 6.306603 4.401736 22 O 6.513742 6.431269 6.215503 7.460224 5.621587 6 7 8 9 10 6 C 0.000000 7 H 1.091854 0.000000 8 H 1.093026 1.755906 0.000000 9 C 1.524444 2.151639 2.140990 0.000000 10 H 2.156668 3.056551 2.490599 1.092549 0.000000 11 H 2.173145 2.517042 3.060388 1.091767 1.757493 12 C 2.531803 2.779927 2.735177 1.511465 2.105336 13 H 3.487199 3.799732 3.722138 2.173458 2.428512 14 H 2.752120 3.056999 2.505149 2.174642 2.532318 15 C 2.538519 2.768052 3.459706 3.117949 3.475058 16 H 2.773165 2.556042 3.745162 3.445890 4.074877 17 H 2.829730 3.178861 3.823241 2.831618 3.079394 18 H 3.479641 3.746162 4.273546 4.119286 4.317310 19 O 2.431826 3.360563 2.666699 3.001119 2.679417 20 H 2.756759 3.710337 3.171606 2.834465 2.327162 21 O 2.980368 2.658096 3.346712 2.394233 3.319124 22 O 4.140180 3.778351 4.291474 3.568621 4.363434 11 12 13 14 15 11 H 0.000000 12 C 2.126610 0.000000 13 H 2.497799 1.089521 0.000000 14 H 3.055155 1.090229 1.779322 0.000000 15 C 2.821883 4.519715 5.196628 5.093890 0.000000 16 H 3.050167 4.641997 5.379769 5.257517 1.090262 17 H 2.255787 4.244710 4.719465 4.978510 1.091867 18 H 3.832568 5.563083 6.214546 6.094041 1.089579 19 O 3.398984 4.372125 5.014736 4.545741 2.419759 20 H 3.043305 4.260539 4.722755 4.594143 2.472500 21 O 2.591696 1.448504 2.052725 2.056043 4.753625 22 O 3.826990 2.277238 2.538337 2.487895 6.044165 16 17 18 19 20 16 H 0.000000 17 H 1.762415 0.000000 18 H 1.770156 1.764988 0.000000 19 O 3.368496 2.699118 2.676677 0.000000 20 H 3.500878 2.347084 2.762234 0.957392 0.000000 21 O 4.534920 4.579137 5.842159 5.216233 5.190368 22 O 5.781437 5.874537 7.131304 6.393460 6.387210 21 22 21 O 0.000000 22 O 1.300193 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 2.414422 -1.253802 -1.718466 2 6 0 2.529535 -1.258622 -0.634853 3 1 0 2.171198 -2.213964 -0.251385 4 1 0 3.589452 -1.162714 -0.402302 5 6 0 1.749501 -0.106071 -0.018841 6 6 0 0.260598 -0.260086 -0.367672 7 1 0 -0.103377 -1.194917 0.063324 8 1 0 0.185788 -0.359176 -1.453623 9 6 0 -0.634425 0.890095 0.079481 10 1 0 -0.280884 1.827470 -0.356409 11 1 0 -0.611423 1.010807 1.164310 12 6 0 -2.072806 0.722281 -0.353445 13 1 0 -2.684381 1.588691 -0.103716 14 1 0 -2.163873 0.508950 -1.418713 15 6 0 1.979398 -0.059173 1.489594 16 1 0 1.579605 -0.951617 1.971654 17 1 0 1.496038 0.808581 1.942958 18 1 0 3.046659 0.001120 1.700549 19 8 0 2.276457 1.075129 -0.627089 20 1 0 2.031941 1.835067 -0.098595 21 8 0 -2.625215 -0.409649 0.361919 22 8 0 -3.843988 -0.667361 -0.010477 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4193564 0.6620370 0.6423258 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 482.4120956996 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 = 482.3976990870 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.75D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r034-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045185109 A.U. after 1 cycles NFock= 1 Conv=0.67D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, 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 0.11467865D+03 **** Warning!!: The largest beta MO coefficient is 0.11778483D+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= 6.98D+01 1.36D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.16D-14 1.45D-09 XBig12= 8.93D+00 2.85D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 8.96D-01 1.86D-01. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 2.26D-02 1.47D-02. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 2.77D-04 1.43D-03. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 2.81D-06 1.31D-04. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 2.90D-08 1.42D-05. 32 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 2.83D-10 1.12D-06. 4 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 2.67D-12 1.29D-07. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 4.47D-14 1.17D-08. 1 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 3.27D-15 5.87D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 502 with 69 vectors. Isotropic polarizability for W= 0.000000 90.18 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 -- -19.37562 -19.32256 -19.25570 -10.35432 -10.35213 Alpha occ. eigenvalues -- -10.30500 -10.28962 -10.28339 -10.27449 -1.30996 Alpha occ. eigenvalues -- -1.13370 -0.99403 -0.91250 -0.86661 -0.80064 Alpha occ. eigenvalues -- -0.78647 -0.71581 -0.67145 -0.62538 -0.62080 Alpha occ. eigenvalues -- -0.59401 -0.57836 -0.55301 -0.54698 -0.53384 Alpha occ. eigenvalues -- -0.51156 -0.49054 -0.47475 -0.46972 -0.46211 Alpha occ. eigenvalues -- -0.44830 -0.43881 -0.43229 -0.40567 -0.37036 Alpha occ. eigenvalues -- -0.36663 -0.36423 Alpha virt. eigenvalues -- 0.02584 0.03315 0.03599 0.04316 0.05075 Alpha virt. eigenvalues -- 0.05140 0.05444 0.06171 0.06440 0.07297 Alpha virt. eigenvalues -- 0.07816 0.08188 0.09483 0.09770 0.10505 Alpha virt. eigenvalues -- 0.10762 0.11518 0.11695 0.11878 0.12720 Alpha virt. eigenvalues -- 0.12853 0.13149 0.13492 0.13821 0.13886 Alpha virt. eigenvalues -- 0.14135 0.14923 0.15794 0.15978 0.16407 Alpha virt. eigenvalues -- 0.17074 0.17335 0.17976 0.18788 0.19198 Alpha virt. eigenvalues -- 0.19700 0.20190 0.20540 0.20805 0.21714 Alpha virt. eigenvalues -- 0.22127 0.22810 0.22968 0.23351 0.23526 Alpha virt. eigenvalues -- 0.23982 0.24220 0.25047 0.25484 0.25933 Alpha virt. eigenvalues -- 0.26212 0.26648 0.27801 0.28126 0.28375 Alpha virt. eigenvalues -- 0.29012 0.29231 0.29682 0.30053 0.30850 Alpha virt. eigenvalues -- 0.31381 0.31780 0.32105 0.32635 0.33118 Alpha virt. eigenvalues -- 0.33972 0.34052 0.34689 0.34930 0.35462 Alpha virt. eigenvalues -- 0.36077 0.36597 0.37080 0.37221 0.37525 Alpha virt. eigenvalues -- 0.38271 0.38487 0.38978 0.39329 0.39474 Alpha virt. eigenvalues -- 0.40427 0.40609 0.41119 0.41452 0.41637 Alpha virt. eigenvalues -- 0.42258 0.42628 0.42803 0.43253 0.43706 Alpha virt. eigenvalues -- 0.44523 0.44746 0.45162 0.45662 0.46444 Alpha virt. eigenvalues -- 0.46528 0.47370 0.47764 0.48138 0.48686 Alpha virt. eigenvalues -- 0.49152 0.49479 0.49574 0.50400 0.50926 Alpha virt. eigenvalues -- 0.51390 0.52150 0.52587 0.52759 0.53523 Alpha virt. eigenvalues -- 0.54241 0.54531 0.55280 0.55561 0.56318 Alpha virt. eigenvalues -- 0.56864 0.57167 0.57554 0.57857 0.58446 Alpha virt. eigenvalues -- 0.59517 0.59963 0.60132 0.60513 0.61424 Alpha virt. eigenvalues -- 0.62033 0.62239 0.62901 0.64135 0.64534 Alpha virt. eigenvalues -- 0.64706 0.65714 0.66546 0.67030 0.67925 Alpha virt. eigenvalues -- 0.69329 0.69494 0.69655 0.70547 0.71293 Alpha virt. eigenvalues -- 0.71910 0.73076 0.73700 0.74396 0.74742 Alpha virt. eigenvalues -- 0.75387 0.75568 0.76289 0.77003 0.77525 Alpha virt. eigenvalues -- 0.78134 0.79184 0.79536 0.80001 0.80492 Alpha virt. eigenvalues -- 0.80802 0.81725 0.82515 0.82678 0.83297 Alpha virt. eigenvalues -- 0.83515 0.84130 0.84927 0.85353 0.86127 Alpha virt. eigenvalues -- 0.86649 0.87010 0.87438 0.87927 0.89246 Alpha virt. eigenvalues -- 0.89635 0.90128 0.90431 0.91439 0.92229 Alpha virt. eigenvalues -- 0.92730 0.93110 0.93521 0.93635 0.93961 Alpha virt. eigenvalues -- 0.95451 0.96130 0.96804 0.97159 0.97304 Alpha virt. eigenvalues -- 0.98171 0.98686 0.99309 1.00060 1.00320 Alpha virt. eigenvalues -- 1.01924 1.02093 1.03225 1.03445 1.04250 Alpha virt. eigenvalues -- 1.04366 1.05236 1.05552 1.05893 1.06305 Alpha virt. eigenvalues -- 1.07153 1.08187 1.08430 1.09251 1.10419 Alpha virt. eigenvalues -- 1.10657 1.10762 1.11633 1.12386 1.12918 Alpha virt. eigenvalues -- 1.13660 1.14714 1.14950 1.15350 1.15797 Alpha virt. eigenvalues -- 1.16827 1.17692 1.18141 1.18661 1.19297 Alpha virt. eigenvalues -- 1.20306 1.20664 1.21341 1.22659 1.22766 Alpha virt. eigenvalues -- 1.23411 1.24295 1.25872 1.25969 1.26529 Alpha virt. eigenvalues -- 1.26774 1.28658 1.29621 1.30622 1.30957 Alpha virt. eigenvalues -- 1.31888 1.32004 1.32742 1.34396 1.34471 Alpha virt. eigenvalues -- 1.34932 1.36063 1.36743 1.37164 1.38251 Alpha virt. eigenvalues -- 1.38663 1.39307 1.40839 1.41218 1.41971 Alpha virt. eigenvalues -- 1.43072 1.43630 1.43991 1.45310 1.45928 Alpha virt. eigenvalues -- 1.47051 1.47371 1.48200 1.48769 1.49915 Alpha virt. eigenvalues -- 1.50223 1.50620 1.51419 1.52027 1.52883 Alpha virt. eigenvalues -- 1.53650 1.54139 1.54965 1.55156 1.56593 Alpha virt. eigenvalues -- 1.56779 1.57406 1.58435 1.58729 1.59282 Alpha virt. eigenvalues -- 1.60150 1.60234 1.61208 1.61814 1.62357 Alpha virt. eigenvalues -- 1.63312 1.63949 1.64628 1.65647 1.65855 Alpha virt. eigenvalues -- 1.66062 1.66158 1.67408 1.68023 1.68400 Alpha virt. eigenvalues -- 1.68902 1.69147 1.70310 1.71418 1.72863 Alpha virt. eigenvalues -- 1.73369 1.74635 1.75489 1.76488 1.77086 Alpha virt. eigenvalues -- 1.77785 1.78283 1.79652 1.79906 1.80487 Alpha virt. eigenvalues -- 1.80726 1.81223 1.81953 1.82873 1.83970 Alpha virt. eigenvalues -- 1.84063 1.84842 1.85226 1.87593 1.88356 Alpha virt. eigenvalues -- 1.88788 1.89408 1.90155 1.90962 1.91948 Alpha virt. eigenvalues -- 1.93527 1.94440 1.94777 1.96225 1.96867 Alpha virt. eigenvalues -- 1.98445 1.98736 1.99790 2.01308 2.01791 Alpha virt. eigenvalues -- 2.02156 2.02693 2.02913 2.04033 2.04501 Alpha virt. eigenvalues -- 2.05624 2.06721 2.08052 2.08459 2.10410 Alpha virt. eigenvalues -- 2.10892 2.11239 2.11865 2.13734 2.14472 Alpha virt. eigenvalues -- 2.14899 2.15677 2.15887 2.16432 2.18298 Alpha virt. eigenvalues -- 2.18705 2.19626 2.20284 2.21215 2.22363 Alpha virt. eigenvalues -- 2.22573 2.23198 2.25827 2.26369 2.28356 Alpha virt. eigenvalues -- 2.29372 2.31243 2.31807 2.33123 2.33617 Alpha virt. eigenvalues -- 2.34190 2.35591 2.36377 2.37042 2.38427 Alpha virt. eigenvalues -- 2.40397 2.40880 2.42615 2.44697 2.45169 Alpha virt. eigenvalues -- 2.46331 2.48286 2.49018 2.51738 2.52716 Alpha virt. eigenvalues -- 2.53175 2.56621 2.58251 2.59189 2.60027 Alpha virt. eigenvalues -- 2.61748 2.64003 2.65030 2.67111 2.69286 Alpha virt. eigenvalues -- 2.70990 2.71925 2.73416 2.74969 2.76951 Alpha virt. eigenvalues -- 2.78046 2.82233 2.83758 2.84019 2.86115 Alpha virt. eigenvalues -- 2.88578 2.91495 2.92581 2.96227 2.97183 Alpha virt. eigenvalues -- 2.99470 3.01512 3.03599 3.04264 3.06454 Alpha virt. eigenvalues -- 3.08023 3.10313 3.13223 3.17531 3.21034 Alpha virt. eigenvalues -- 3.21957 3.23769 3.24819 3.26170 3.28376 Alpha virt. eigenvalues -- 3.29669 3.30927 3.31778 3.33965 3.36117 Alpha virt. eigenvalues -- 3.36892 3.37419 3.39054 3.39989 3.41201 Alpha virt. eigenvalues -- 3.43224 3.44203 3.45524 3.46692 3.46888 Alpha virt. eigenvalues -- 3.48994 3.50255 3.50853 3.51548 3.53459 Alpha virt. eigenvalues -- 3.54376 3.55407 3.56483 3.57317 3.58280 Alpha virt. eigenvalues -- 3.59711 3.60986 3.61841 3.62147 3.62834 Alpha virt. eigenvalues -- 3.64247 3.65206 3.66441 3.67739 3.68895 Alpha virt. eigenvalues -- 3.69143 3.71479 3.71920 3.72610 3.74440 Alpha virt. eigenvalues -- 3.74686 3.75877 3.76881 3.78984 3.79753 Alpha virt. eigenvalues -- 3.79956 3.81399 3.81927 3.82860 3.83743 Alpha virt. eigenvalues -- 3.85529 3.85950 3.88163 3.88813 3.89705 Alpha virt. eigenvalues -- 3.91065 3.92988 3.93376 3.95066 3.95838 Alpha virt. eigenvalues -- 3.97226 3.97965 4.00254 4.01866 4.02568 Alpha virt. eigenvalues -- 4.03618 4.04851 4.05008 4.06941 4.07785 Alpha virt. eigenvalues -- 4.08522 4.09008 4.10743 4.11948 4.13525 Alpha virt. eigenvalues -- 4.14226 4.15802 4.17106 4.18593 4.19964 Alpha virt. eigenvalues -- 4.21872 4.22390 4.23835 4.24456 4.26209 Alpha virt. eigenvalues -- 4.26981 4.29017 4.29661 4.32374 4.32809 Alpha virt. eigenvalues -- 4.34111 4.35044 4.35579 4.38091 4.40689 Alpha virt. eigenvalues -- 4.41600 4.43157 4.44380 4.45433 4.46244 Alpha virt. eigenvalues -- 4.47257 4.49707 4.50918 4.53423 4.53789 Alpha virt. eigenvalues -- 4.54856 4.55499 4.57699 4.59292 4.59830 Alpha virt. eigenvalues -- 4.61132 4.61823 4.63180 4.64043 4.64960 Alpha virt. eigenvalues -- 4.65622 4.67607 4.68459 4.72815 4.73750 Alpha virt. eigenvalues -- 4.74847 4.75983 4.77158 4.78018 4.80000 Alpha virt. eigenvalues -- 4.81185 4.83565 4.84651 4.86944 4.88332 Alpha virt. eigenvalues -- 4.88999 4.89960 4.91060 4.92835 4.95468 Alpha virt. eigenvalues -- 4.96350 4.97766 5.00231 5.01292 5.03244 Alpha virt. eigenvalues -- 5.03753 5.06496 5.08305 5.09465 5.10452 Alpha virt. eigenvalues -- 5.11657 5.13289 5.14257 5.15222 5.16385 Alpha virt. eigenvalues -- 5.16774 5.17943 5.19831 5.21557 5.23398 Alpha virt. eigenvalues -- 5.24948 5.26252 5.27324 5.29594 5.30440 Alpha virt. eigenvalues -- 5.31715 5.33461 5.35280 5.36457 5.37717 Alpha virt. eigenvalues -- 5.38965 5.40182 5.41199 5.41433 5.43345 Alpha virt. eigenvalues -- 5.47774 5.48328 5.50025 5.52591 5.53456 Alpha virt. eigenvalues -- 5.57979 5.59186 5.61827 5.62640 5.65814 Alpha virt. eigenvalues -- 5.67970 5.69647 5.70499 5.73092 5.77368 Alpha virt. eigenvalues -- 5.81481 5.82648 5.85627 5.87310 5.88190 Alpha virt. eigenvalues -- 5.91909 5.93221 5.95188 5.95673 5.98331 Alpha virt. eigenvalues -- 5.99624 6.01467 6.02830 6.06757 6.10072 Alpha virt. eigenvalues -- 6.13098 6.14363 6.16912 6.19410 6.20594 Alpha virt. eigenvalues -- 6.23892 6.34747 6.37826 6.42098 6.45454 Alpha virt. eigenvalues -- 6.49445 6.50399 6.56833 6.58001 6.60405 Alpha virt. eigenvalues -- 6.62046 6.62652 6.65250 6.66504 6.68749 Alpha virt. eigenvalues -- 6.71274 6.73060 6.75400 6.76776 6.78362 Alpha virt. eigenvalues -- 6.81685 6.86593 6.93552 6.95853 7.05759 Alpha virt. eigenvalues -- 7.07459 7.16341 7.17033 7.17841 7.23741 Alpha virt. eigenvalues -- 7.24720 7.27286 7.34284 7.41251 7.43048 Alpha virt. eigenvalues -- 7.54553 7.66840 7.76222 7.94426 7.96947 Alpha virt. eigenvalues -- 8.27875 8.34889 13.13930 14.60843 16.74910 Alpha virt. eigenvalues -- 17.30896 17.61742 17.79951 18.15930 18.32831 Alpha virt. eigenvalues -- 19.39238 Beta occ. eigenvalues -- -19.36676 -19.30575 -19.25570 -10.35468 -10.35213 Beta occ. eigenvalues -- -10.30501 -10.28961 -10.28339 -10.27449 -1.28164 Beta occ. eigenvalues -- -1.13369 -0.96782 -0.90806 -0.85853 -0.80056 Beta occ. eigenvalues -- -0.78036 -0.71261 -0.67079 -0.60867 -0.60528 Beta occ. eigenvalues -- -0.57719 -0.57328 -0.54611 -0.53605 -0.53264 Beta occ. eigenvalues -- -0.49684 -0.47804 -0.47198 -0.46267 -0.45753 Beta occ. eigenvalues -- -0.44771 -0.43459 -0.42836 -0.40506 -0.36545 Beta occ. eigenvalues -- -0.34994 Beta virt. eigenvalues -- -0.03287 0.02610 0.03344 0.03636 0.04339 Beta virt. eigenvalues -- 0.05168 0.05180 0.05453 0.06198 0.06452 Beta virt. eigenvalues -- 0.07376 0.07836 0.08192 0.09508 0.09784 Beta virt. eigenvalues -- 0.10572 0.10804 0.11595 0.11713 0.11939 Beta virt. eigenvalues -- 0.12753 0.12903 0.13176 0.13519 0.13894 Beta virt. eigenvalues -- 0.13992 0.14217 0.14992 0.15974 0.16058 Beta virt. eigenvalues -- 0.16421 0.17202 0.17379 0.18006 0.18800 Beta virt. eigenvalues -- 0.19267 0.19719 0.20281 0.20649 0.21032 Beta virt. eigenvalues -- 0.21814 0.22442 0.23002 0.23335 0.23393 Beta virt. eigenvalues -- 0.23763 0.24068 0.24444 0.25199 0.25633 Beta virt. eigenvalues -- 0.25956 0.26376 0.26839 0.27892 0.28156 Beta virt. eigenvalues -- 0.28412 0.29101 0.29276 0.29767 0.30251 Beta virt. eigenvalues -- 0.30869 0.31388 0.31815 0.32149 0.32650 Beta virt. eigenvalues -- 0.33152 0.34004 0.34085 0.34733 0.34992 Beta virt. eigenvalues -- 0.35492 0.36240 0.36629 0.37119 0.37247 Beta virt. eigenvalues -- 0.37551 0.38298 0.38496 0.39012 0.39349 Beta virt. eigenvalues -- 0.39489 0.40456 0.40621 0.41144 0.41475 Beta virt. eigenvalues -- 0.41687 0.42284 0.42693 0.42849 0.43259 Beta virt. eigenvalues -- 0.43765 0.44535 0.44780 0.45221 0.45696 Beta virt. eigenvalues -- 0.46493 0.46676 0.47405 0.47782 0.48159 Beta virt. eigenvalues -- 0.48712 0.49169 0.49498 0.49580 0.50424 Beta virt. eigenvalues -- 0.50948 0.51415 0.52201 0.52630 0.52844 Beta virt. eigenvalues -- 0.53567 0.54286 0.54568 0.55308 0.55570 Beta virt. eigenvalues -- 0.56353 0.56905 0.57210 0.57599 0.57880 Beta virt. eigenvalues -- 0.58496 0.59539 0.60052 0.60155 0.60548 Beta virt. eigenvalues -- 0.61451 0.62114 0.62255 0.62979 0.64179 Beta virt. eigenvalues -- 0.64572 0.64760 0.65741 0.66581 0.67129 Beta virt. eigenvalues -- 0.67974 0.69360 0.69539 0.69669 0.70590 Beta virt. eigenvalues -- 0.71423 0.71959 0.73251 0.73845 0.74655 Beta virt. eigenvalues -- 0.74888 0.75426 0.75627 0.76317 0.77160 Beta virt. eigenvalues -- 0.77820 0.78188 0.79238 0.79613 0.80055 Beta virt. eigenvalues -- 0.80555 0.80888 0.81796 0.82558 0.82721 Beta virt. eigenvalues -- 0.83369 0.83579 0.84166 0.85075 0.85476 Beta virt. eigenvalues -- 0.86253 0.86712 0.87069 0.87583 0.87952 Beta virt. eigenvalues -- 0.89311 0.89697 0.90184 0.90494 0.91537 Beta virt. eigenvalues -- 0.92283 0.92882 0.93155 0.93586 0.93668 Beta virt. eigenvalues -- 0.93981 0.95584 0.96159 0.96851 0.97194 Beta virt. eigenvalues -- 0.97362 0.98206 0.98777 0.99369 1.00088 Beta virt. eigenvalues -- 1.00452 1.01955 1.02141 1.03349 1.03550 Beta virt. eigenvalues -- 1.04379 1.04409 1.05296 1.05620 1.05959 Beta virt. eigenvalues -- 1.06341 1.07173 1.08212 1.08499 1.09359 Beta virt. eigenvalues -- 1.10436 1.10732 1.10937 1.11907 1.12497 Beta virt. eigenvalues -- 1.12927 1.13688 1.14719 1.15037 1.15378 Beta virt. eigenvalues -- 1.15907 1.16881 1.17718 1.18175 1.18682 Beta virt. eigenvalues -- 1.19321 1.20446 1.20674 1.21409 1.22684 Beta virt. eigenvalues -- 1.22802 1.23615 1.24313 1.25917 1.26002 Beta virt. eigenvalues -- 1.26556 1.26800 1.28670 1.29673 1.30651 Beta virt. eigenvalues -- 1.31039 1.31897 1.32054 1.32940 1.34440 Beta virt. eigenvalues -- 1.34577 1.35090 1.36124 1.36986 1.37163 Beta virt. eigenvalues -- 1.38310 1.38709 1.39349 1.40888 1.41494 Beta virt. eigenvalues -- 1.42100 1.43105 1.43752 1.44042 1.45354 Beta virt. eigenvalues -- 1.45999 1.47096 1.47386 1.48284 1.48914 Beta virt. eigenvalues -- 1.49993 1.50295 1.50684 1.51469 1.52088 Beta virt. eigenvalues -- 1.52914 1.53665 1.54208 1.54987 1.55222 Beta virt. eigenvalues -- 1.56670 1.56861 1.57420 1.58477 1.58788 Beta virt. eigenvalues -- 1.59321 1.60220 1.60259 1.61266 1.61839 Beta virt. eigenvalues -- 1.62374 1.63366 1.64043 1.64664 1.65730 Beta virt. eigenvalues -- 1.65871 1.66115 1.66210 1.67438 1.68104 Beta virt. eigenvalues -- 1.68429 1.68945 1.69179 1.70358 1.71497 Beta virt. eigenvalues -- 1.72911 1.73418 1.74733 1.75566 1.76517 Beta virt. eigenvalues -- 1.77117 1.77871 1.78325 1.79686 1.79985 Beta virt. eigenvalues -- 1.80564 1.80764 1.81314 1.82007 1.82950 Beta virt. eigenvalues -- 1.84051 1.84115 1.84877 1.85325 1.87628 Beta virt. eigenvalues -- 1.88428 1.88865 1.89472 1.90275 1.91014 Beta virt. eigenvalues -- 1.92107 1.93641 1.94538 1.94833 1.96374 Beta virt. eigenvalues -- 1.97094 1.98515 1.98847 1.99968 2.01449 Beta virt. eigenvalues -- 2.01855 2.02318 2.02867 2.03129 2.04160 Beta virt. eigenvalues -- 2.04738 2.05773 2.07171 2.08504 2.08827 Beta virt. eigenvalues -- 2.10519 2.11239 2.11727 2.12151 2.14271 Beta virt. eigenvalues -- 2.14820 2.15251 2.15809 2.16561 2.16729 Beta virt. eigenvalues -- 2.18584 2.19172 2.19859 2.20549 2.21493 Beta virt. eigenvalues -- 2.22614 2.23050 2.23619 2.26090 2.26583 Beta virt. eigenvalues -- 2.28683 2.29524 2.31416 2.31925 2.33262 Beta virt. eigenvalues -- 2.33956 2.34652 2.35787 2.36530 2.37358 Beta virt. eigenvalues -- 2.38536 2.40497 2.41142 2.42991 2.44764 Beta virt. eigenvalues -- 2.45332 2.46483 2.48383 2.49256 2.52057 Beta virt. eigenvalues -- 2.52835 2.53260 2.56838 2.58424 2.59383 Beta virt. eigenvalues -- 2.60090 2.62128 2.64058 2.65325 2.67246 Beta virt. eigenvalues -- 2.69574 2.71112 2.72357 2.73880 2.75157 Beta virt. eigenvalues -- 2.77156 2.78261 2.82658 2.84129 2.84351 Beta virt. eigenvalues -- 2.86171 2.88638 2.91570 2.92677 2.96261 Beta virt. eigenvalues -- 2.97630 2.99893 3.01617 3.03650 3.04448 Beta virt. eigenvalues -- 3.06502 3.08396 3.10403 3.13269 3.17790 Beta virt. eigenvalues -- 3.21452 3.22929 3.23940 3.25320 3.26357 Beta virt. eigenvalues -- 3.28650 3.29697 3.31000 3.31882 3.34085 Beta virt. eigenvalues -- 3.36205 3.36978 3.37498 3.39143 3.40239 Beta virt. eigenvalues -- 3.41382 3.43414 3.44227 3.45611 3.46747 Beta virt. eigenvalues -- 3.47086 3.49100 3.50292 3.50914 3.51621 Beta virt. eigenvalues -- 3.53494 3.54388 3.55477 3.56524 3.57376 Beta virt. eigenvalues -- 3.58329 3.59757 3.60993 3.61893 3.62182 Beta virt. eigenvalues -- 3.62854 3.64289 3.65238 3.66471 3.67784 Beta virt. eigenvalues -- 3.68928 3.69183 3.71501 3.71939 3.72763 Beta virt. eigenvalues -- 3.74454 3.74729 3.75937 3.76902 3.79003 Beta virt. eigenvalues -- 3.79800 3.79972 3.81427 3.81954 3.82967 Beta virt. eigenvalues -- 3.83778 3.85567 3.86031 3.88222 3.88848 Beta virt. eigenvalues -- 3.89718 3.91111 3.93050 3.93411 3.95096 Beta virt. eigenvalues -- 3.95855 3.97253 3.98104 4.00340 4.01910 Beta virt. eigenvalues -- 4.02687 4.03647 4.04980 4.05076 4.07197 Beta virt. eigenvalues -- 4.07824 4.08563 4.09210 4.10834 4.12086 Beta virt. eigenvalues -- 4.13607 4.14273 4.15868 4.17180 4.18736 Beta virt. eigenvalues -- 4.20724 4.22030 4.22696 4.24017 4.24604 Beta virt. eigenvalues -- 4.26460 4.27316 4.29339 4.29907 4.32508 Beta virt. eigenvalues -- 4.33178 4.34258 4.35220 4.36070 4.38626 Beta virt. eigenvalues -- 4.40785 4.41914 4.43301 4.44672 4.45567 Beta virt. eigenvalues -- 4.46618 4.47579 4.50029 4.51008 4.53497 Beta virt. eigenvalues -- 4.54206 4.55484 4.55968 4.57970 4.59401 Beta virt. eigenvalues -- 4.59975 4.61462 4.61907 4.63504 4.64267 Beta virt. eigenvalues -- 4.65055 4.65900 4.67774 4.68853 4.72847 Beta virt. eigenvalues -- 4.73796 4.74941 4.76024 4.77199 4.78097 Beta virt. eigenvalues -- 4.80124 4.81234 4.83723 4.84758 4.87023 Beta virt. eigenvalues -- 4.88395 4.89058 4.90021 4.91348 4.92872 Beta virt. eigenvalues -- 4.95583 4.96370 4.97852 5.00295 5.01307 Beta virt. eigenvalues -- 5.03416 5.03799 5.06571 5.08353 5.09514 Beta virt. eigenvalues -- 5.10500 5.11681 5.13355 5.14299 5.15235 Beta virt. eigenvalues -- 5.16512 5.16806 5.17983 5.19854 5.21614 Beta virt. eigenvalues -- 5.23434 5.25052 5.26301 5.27403 5.29620 Beta virt. eigenvalues -- 5.30541 5.31760 5.33508 5.35323 5.36485 Beta virt. eigenvalues -- 5.37765 5.39060 5.40205 5.41217 5.41490 Beta virt. eigenvalues -- 5.43366 5.47793 5.48361 5.50051 5.52613 Beta virt. eigenvalues -- 5.53507 5.57996 5.59206 5.61844 5.62719 Beta virt. eigenvalues -- 5.65956 5.68068 5.69776 5.71210 5.73253 Beta virt. eigenvalues -- 5.77759 5.81513 5.82854 5.85662 5.87478 Beta virt. eigenvalues -- 5.88238 5.92212 5.93364 5.95480 5.95721 Beta virt. eigenvalues -- 5.99093 6.00337 6.01825 6.04080 6.06955 Beta virt. eigenvalues -- 6.10140 6.13383 6.15308 6.20726 6.21730 Beta virt. eigenvalues -- 6.23769 6.24431 6.35802 6.38891 6.44056 Beta virt. eigenvalues -- 6.47197 6.49658 6.51370 6.57092 6.58525 Beta virt. eigenvalues -- 6.61525 6.62717 6.63220 6.66412 6.68214 Beta virt. eigenvalues -- 6.68759 6.71513 6.75586 6.78287 6.79002 Beta virt. eigenvalues -- 6.81513 6.81920 6.88309 6.97666 6.98979 Beta virt. eigenvalues -- 7.05796 7.07518 7.17468 7.18684 7.20430 Beta virt. eigenvalues -- 7.24013 7.26127 7.29571 7.35623 7.41293 Beta virt. eigenvalues -- 7.46193 7.54565 7.66854 7.77243 7.95341 Beta virt. eigenvalues -- 7.97236 8.28906 8.34897 13.16898 14.62272 Beta virt. eigenvalues -- 16.74913 17.30899 17.61748 17.79945 18.15930 Beta virt. eigenvalues -- 18.32822 19.39237 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.427660 0.470327 0.014795 -0.009883 -0.064772 -0.045944 2 C 0.470327 6.994002 0.447785 0.422324 -0.695480 0.042988 3 H 0.014795 0.447785 0.368521 -0.011885 -0.097834 0.013255 4 H -0.009883 0.422324 -0.011885 0.409020 -0.022027 -0.007121 5 C -0.064772 -0.695480 -0.097834 -0.022027 6.145422 -0.454220 6 C -0.045944 0.042988 0.013255 -0.007121 -0.454220 6.496845 7 H -0.008790 -0.013747 -0.009107 0.002468 0.021073 0.249293 8 H -0.041876 -0.131416 -0.010646 -0.004910 -0.016657 0.363380 9 C 0.011164 0.005046 0.004126 0.002580 0.015427 -0.004338 10 H 0.002747 0.018383 0.001370 0.000106 -0.036738 0.006884 11 H 0.001959 -0.001901 0.002380 -0.000897 -0.018108 -0.114851 12 C 0.000650 -0.028372 -0.000171 -0.001011 -0.077589 0.001471 13 H -0.000009 -0.000374 -0.000229 0.000024 0.008677 0.048290 14 H 0.000658 0.001587 0.000254 -0.000070 -0.019702 -0.028879 15 C 0.001451 -0.046357 -0.012381 -0.018648 -0.170848 -0.085422 16 H -0.004146 -0.036277 -0.004436 -0.000021 0.032927 -0.018299 17 H 0.000165 0.013548 -0.001936 -0.000820 -0.064343 -0.054112 18 H -0.000320 -0.015465 0.000506 -0.008962 -0.070413 0.023198 19 O 0.024010 0.021918 0.006305 -0.002348 -0.756039 0.323185 20 H -0.008564 -0.061192 -0.003390 -0.000078 0.100249 -0.042152 21 O 0.000198 0.000416 0.000116 -0.000073 -0.004991 -0.032893 22 O 0.000035 -0.000582 0.000039 -0.000040 0.000080 -0.007906 7 8 9 10 11 12 1 H -0.008790 -0.041876 0.011164 0.002747 0.001959 0.000650 2 C -0.013747 -0.131416 0.005046 0.018383 -0.001901 -0.028372 3 H -0.009107 -0.010646 0.004126 0.001370 0.002380 -0.000171 4 H 0.002468 -0.004910 0.002580 0.000106 -0.000897 -0.001011 5 C 0.021073 -0.016657 0.015427 -0.036738 -0.018108 -0.077589 6 C 0.249293 0.363380 -0.004338 0.006884 -0.114851 0.001471 7 H 0.568260 0.023986 -0.048624 -0.000640 -0.048531 -0.025591 8 H 0.023986 0.612218 -0.125453 -0.030225 -0.040375 0.037161 9 C -0.048624 -0.125453 6.016027 0.482997 0.434500 -0.264978 10 H -0.000640 -0.030225 0.482997 0.445392 -0.012013 -0.092766 11 H -0.048531 -0.040375 0.434500 -0.012013 0.710002 -0.077211 12 C -0.025591 0.037161 -0.264978 -0.092766 -0.077211 6.272708 13 H 0.004625 0.024139 -0.141640 -0.000261 -0.121774 0.382810 14 H -0.016880 -0.039737 0.055813 -0.003361 0.072562 0.305418 15 C -0.004895 0.036109 -0.038063 -0.009592 -0.021126 0.005914 16 H -0.004356 0.007965 -0.006605 -0.001340 -0.003538 0.000906 17 H 0.010666 0.003995 -0.004206 -0.003891 -0.013584 -0.002107 18 H -0.002904 0.002540 0.004097 0.000757 0.002764 0.001428 19 O -0.000687 -0.018504 0.001990 0.012757 0.003149 0.004874 20 H -0.001014 0.017802 0.010240 -0.021619 -0.004570 -0.001889 21 O -0.033075 -0.028299 0.010867 0.006150 0.012148 0.029749 22 O 0.005884 0.000847 -0.015873 -0.003734 -0.005240 -0.121308 13 14 15 16 17 18 1 H -0.000009 0.000658 0.001451 -0.004146 0.000165 -0.000320 2 C -0.000374 0.001587 -0.046357 -0.036277 0.013548 -0.015465 3 H -0.000229 0.000254 -0.012381 -0.004436 -0.001936 0.000506 4 H 0.000024 -0.000070 -0.018648 -0.000021 -0.000820 -0.008962 5 C 0.008677 -0.019702 -0.170848 0.032927 -0.064343 -0.070413 6 C 0.048290 -0.028879 -0.085422 -0.018299 -0.054112 0.023198 7 H 0.004625 -0.016880 -0.004895 -0.004356 0.010666 -0.002904 8 H 0.024139 -0.039737 0.036109 0.007965 0.003995 0.002540 9 C -0.141640 0.055813 -0.038063 -0.006605 -0.004206 0.004097 10 H -0.000261 -0.003361 -0.009592 -0.001340 -0.003891 0.000757 11 H -0.121774 0.072562 -0.021126 -0.003538 -0.013584 0.002764 12 C 0.382810 0.305418 0.005914 0.000906 -0.002107 0.001428 13 H 0.689071 -0.218538 0.003261 -0.000165 0.001759 0.000215 14 H -0.218538 0.612133 -0.001628 0.000159 -0.001017 -0.000220 15 C 0.003261 -0.001628 6.409211 0.406831 0.381869 0.466973 16 H -0.000165 0.000159 0.406831 0.365384 0.001985 -0.009170 17 H 0.001759 -0.001017 0.381869 0.001985 0.408403 -0.016720 18 H 0.000215 -0.000220 0.466973 -0.009170 -0.016720 0.419960 19 O 0.001251 0.000442 0.044009 -0.001427 -0.000131 -0.003076 20 H 0.000101 -0.000685 0.017998 -0.002351 0.023048 -0.001552 21 O 0.003113 0.018484 -0.001642 -0.000787 -0.000194 0.000001 22 O 0.036821 0.043000 0.000128 0.000325 0.000097 -0.000010 19 20 21 22 1 H 0.024010 -0.008564 0.000198 0.000035 2 C 0.021918 -0.061192 0.000416 -0.000582 3 H 0.006305 -0.003390 0.000116 0.000039 4 H -0.002348 -0.000078 -0.000073 -0.000040 5 C -0.756039 0.100249 -0.004991 0.000080 6 C 0.323185 -0.042152 -0.032893 -0.007906 7 H -0.000687 -0.001014 -0.033075 0.005884 8 H -0.018504 0.017802 -0.028299 0.000847 9 C 0.001990 0.010240 0.010867 -0.015873 10 H 0.012757 -0.021619 0.006150 -0.003734 11 H 0.003149 -0.004570 0.012148 -0.005240 12 C 0.004874 -0.001889 0.029749 -0.121308 13 H 0.001251 0.000101 0.003113 0.036821 14 H 0.000442 -0.000685 0.018484 0.043000 15 C 0.044009 0.017998 -0.001642 0.000128 16 H -0.001427 -0.002351 -0.000787 0.000325 17 H -0.000131 0.023048 -0.000194 0.000097 18 H -0.003076 -0.001552 0.000001 -0.000010 19 O 9.159074 0.094872 -0.000954 0.000013 20 H 0.094872 0.751075 -0.000089 0.000051 21 O -0.000954 -0.000089 8.431316 -0.294370 22 O 0.000013 0.000051 -0.294370 8.759452 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.002894 0.000660 -0.000685 -0.001947 -0.000950 -0.000184 2 C 0.000660 0.002036 -0.000096 -0.001313 -0.003947 0.002605 3 H -0.000685 -0.000096 0.000176 0.000206 0.000499 -0.000164 4 H -0.001947 -0.001313 0.000206 0.001654 0.001717 0.000086 5 C -0.000950 -0.003947 0.000499 0.001717 0.015466 -0.010447 6 C -0.000184 0.002605 -0.000164 0.000086 -0.010447 -0.005717 7 H -0.001067 -0.002411 0.000427 0.000217 0.004119 -0.004968 8 H 0.001577 0.000787 0.000176 -0.000019 -0.000012 -0.000288 9 C -0.002781 0.000490 -0.000022 0.001251 0.004708 0.006126 10 H -0.000351 -0.001092 0.000014 0.000023 -0.000260 -0.000370 11 H -0.000307 -0.000038 -0.000063 0.000164 -0.002827 0.013298 12 C -0.000490 -0.000774 0.000053 0.000092 -0.000001 -0.005112 13 H -0.000006 0.000111 0.000048 0.000009 -0.000306 -0.008511 14 H 0.000088 0.000008 -0.000054 -0.000020 0.000157 0.005727 15 C 0.002430 0.001490 -0.000312 -0.001626 -0.007659 0.000679 16 H 0.000024 -0.000158 0.000127 0.000062 0.000869 0.000007 17 H 0.000134 0.000038 0.000099 0.000008 0.002812 -0.000597 18 H -0.000019 0.000284 -0.000207 -0.000156 -0.002346 0.000515 19 O 0.000949 0.000599 -0.000103 -0.000518 -0.002124 0.000861 20 H -0.000127 0.000045 0.000044 0.000085 0.000853 -0.000873 21 O 0.000180 0.000987 -0.000131 0.000007 0.000058 0.009515 22 O -0.000057 -0.000248 -0.000004 -0.000002 0.000407 -0.002220 7 8 9 10 11 12 1 H -0.001067 0.001577 -0.002781 -0.000351 -0.000307 -0.000490 2 C -0.002411 0.000787 0.000490 -0.001092 -0.000038 -0.000774 3 H 0.000427 0.000176 -0.000022 0.000014 -0.000063 0.000053 4 H 0.000217 -0.000019 0.001251 0.000023 0.000164 0.000092 5 C 0.004119 -0.000012 0.004708 -0.000260 -0.002827 -0.000001 6 C -0.004968 -0.000288 0.006126 -0.000370 0.013298 -0.005112 7 H 0.011213 -0.001733 -0.003796 0.003145 0.001154 0.002371 8 H -0.001733 -0.011426 0.008818 0.003429 0.001835 -0.000246 9 C -0.003796 0.008818 0.024651 -0.008510 -0.011138 -0.015128 10 H 0.003145 0.003429 -0.008510 0.016703 0.001312 -0.010067 11 H 0.001154 0.001835 -0.011138 0.001312 0.002655 -0.009468 12 C 0.002371 -0.000246 -0.015128 -0.010067 -0.009468 -0.003075 13 H -0.001213 -0.003171 -0.005131 -0.007962 0.001734 0.030052 14 H 0.001266 0.002518 -0.004884 0.003599 -0.000203 -0.007868 15 C -0.004046 -0.001703 0.002095 -0.001094 0.001171 0.000222 16 H -0.000230 -0.000361 0.000720 0.000275 0.000232 -0.000155 17 H 0.000246 -0.000502 0.000917 0.000551 0.000688 -0.000069 18 H 0.000052 0.000311 -0.001678 -0.000374 -0.000582 0.000058 19 O -0.001050 -0.000426 -0.000330 -0.000997 0.000781 -0.000215 20 H 0.000075 -0.000276 0.001264 0.000256 -0.000133 -0.000056 21 O -0.005044 -0.000314 0.012923 0.000994 -0.000974 0.002178 22 O 0.001351 0.001508 -0.002228 -0.000414 -0.000355 -0.003697 13 14 15 16 17 18 1 H -0.000006 0.000088 0.002430 0.000024 0.000134 -0.000019 2 C 0.000111 0.000008 0.001490 -0.000158 0.000038 0.000284 3 H 0.000048 -0.000054 -0.000312 0.000127 0.000099 -0.000207 4 H 0.000009 -0.000020 -0.001626 0.000062 0.000008 -0.000156 5 C -0.000306 0.000157 -0.007659 0.000869 0.002812 -0.002346 6 C -0.008511 0.005727 0.000679 0.000007 -0.000597 0.000515 7 H -0.001213 0.001266 -0.004046 -0.000230 0.000246 0.000052 8 H -0.003171 0.002518 -0.001703 -0.000361 -0.000502 0.000311 9 C -0.005131 -0.004884 0.002095 0.000720 0.000917 -0.001678 10 H -0.007962 0.003599 -0.001094 0.000275 0.000551 -0.000374 11 H 0.001734 -0.000203 0.001171 0.000232 0.000688 -0.000582 12 C 0.030052 -0.007868 0.000222 -0.000155 -0.000069 0.000058 13 H 0.022956 -0.005128 -0.000589 -0.000091 -0.000151 0.000017 14 H -0.005128 0.017236 0.000705 0.000024 0.000094 0.000008 15 C -0.000589 0.000705 0.007588 -0.000565 -0.003904 0.003097 16 H -0.000091 0.000024 -0.000565 -0.000809 -0.000808 0.000962 17 H -0.000151 0.000094 -0.003904 -0.000808 0.000093 0.001039 18 H 0.000017 0.000008 0.003097 0.000962 0.001039 -0.001746 19 O -0.000155 0.000255 0.001746 -0.000163 -0.000508 0.000572 20 H -0.000081 0.000005 -0.000543 -0.000058 -0.000177 0.000160 21 O -0.021578 -0.010219 0.000437 0.000099 -0.000028 -0.000023 22 O 0.010270 0.004979 0.000043 0.000009 0.000059 0.000000 19 20 21 22 1 H 0.000949 -0.000127 0.000180 -0.000057 2 C 0.000599 0.000045 0.000987 -0.000248 3 H -0.000103 0.000044 -0.000131 -0.000004 4 H -0.000518 0.000085 0.000007 -0.000002 5 C -0.002124 0.000853 0.000058 0.000407 6 C 0.000861 -0.000873 0.009515 -0.002220 7 H -0.001050 0.000075 -0.005044 0.001351 8 H -0.000426 -0.000276 -0.000314 0.001508 9 C -0.000330 0.001264 0.012923 -0.002228 10 H -0.000997 0.000256 0.000994 -0.000414 11 H 0.000781 -0.000133 -0.000974 -0.000355 12 C -0.000215 -0.000056 0.002178 -0.003697 13 H -0.000155 -0.000081 -0.021578 0.010270 14 H 0.000255 0.000005 -0.010219 0.004979 15 C 0.001746 -0.000543 0.000437 0.000043 16 H -0.000163 -0.000058 0.000099 0.000009 17 H -0.000508 -0.000177 -0.000028 0.000059 18 H 0.000572 0.000160 -0.000023 0.000000 19 O 0.001393 -0.000638 0.000134 -0.000012 20 H -0.000638 0.000249 0.000026 -0.000004 21 O 0.000134 0.000026 0.452404 -0.157062 22 O -0.000012 -0.000004 -0.157062 0.857855 Mulliken charges and spin densities: 1 2 1 H 0.228484 -0.000036 2 C -1.407160 0.000063 3 H 0.292563 0.000027 4 H 0.252272 -0.000020 5 C 2.245903 0.000787 6 C -0.672651 -0.000034 7 H 0.332586 0.000077 8 H 0.357955 0.000484 9 C -0.405093 0.008337 10 H 0.238637 -0.001191 11 H 0.244254 -0.001063 12 C -0.350095 -0.021393 13 H 0.278833 0.011126 14 H 0.220208 0.008292 15 C -1.363152 -0.000338 16 H 0.276435 0.000012 17 H 0.317523 0.000032 18 H 0.206372 -0.000056 19 O -0.914685 0.000051 20 H 0.133710 0.000097 21 O -0.115192 0.284571 22 O -0.397709 0.710177 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.633841 0.000034 5 C 2.245903 0.000787 6 C 0.017890 0.000526 9 C 0.077799 0.006082 12 C 0.148946 -0.001975 15 C -0.562821 -0.000350 19 O -0.780975 0.000148 21 O -0.115192 0.284571 22 O -0.397709 0.710177 APT charges: 1 1 H -0.004059 2 C 0.001694 3 H 0.001282 4 H -0.013387 5 C 0.522196 6 C 0.000834 7 H -0.006150 8 H -0.028095 9 C 0.034666 10 H -0.009374 11 H -0.011473 12 C 0.428317 13 H -0.034100 14 H -0.016531 15 C -0.027000 16 H 0.003685 17 H -0.017064 18 H -0.007996 19 O -0.634733 20 H 0.238703 21 O -0.329106 22 O -0.092308 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.014471 5 C 0.522196 6 C -0.033411 9 C 0.013818 12 C 0.377687 15 C -0.048375 19 O -0.396029 21 O -0.329106 22 O -0.092308 Electronic spatial extent (au): = 1819.6738 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4991 Y= 1.5640 Z= 0.7203 Tot= 2.2830 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.8450 YY= -53.1619 ZZ= -56.3697 XY= -6.6623 XZ= 4.6836 YZ= 2.0354 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.7195 YY= 6.9636 ZZ= 3.7559 XY= -6.6623 XZ= 4.6836 YZ= 2.0354 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 24.6102 YYY= 10.1865 ZZZ= -2.1749 XYY= -2.3985 XXY= 11.8676 XXZ= 6.1453 XZZ= -8.8072 YZZ= -1.3434 YYZ= 2.1123 XYZ= 2.9663 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1952.8837 YYYY= -277.9688 ZZZZ= -250.8634 XXXY= -52.8563 XXXZ= 16.9482 YYYX= 30.3838 YYYZ= -4.2325 ZZZX= -6.3485 ZZZY= 0.3820 XXYY= -340.1433 XXZZ= -336.2833 YYZZ= -94.1238 XXYZ= 14.9660 YYXZ= 3.8158 ZZXY= 1.7856 N-N= 4.823976990870D+02 E-N=-2.044765069166D+03 KE= 4.593155139375D+02 Exact polarizability: 106.525 1.364 83.825 1.855 0.743 80.191 Approx polarizability: 98.770 3.715 92.409 1.389 -0.122 89.179 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.00462 0.00165 0.00154 2 C(13) -0.00001 -0.01577 -0.00563 -0.00526 3 H(1) 0.00000 0.00205 0.00073 0.00068 4 H(1) 0.00000 -0.00734 -0.00262 -0.00245 5 C(13) 0.00008 0.08488 0.03029 0.02831 6 C(13) -0.00012 -0.13173 -0.04700 -0.04394 7 H(1) 0.00020 0.89905 0.32080 0.29989 8 H(1) 0.00003 0.11364 0.04055 0.03791 9 C(13) -0.00095 -1.07280 -0.38280 -0.35785 10 H(1) -0.00039 -1.73805 -0.62018 -0.57975 11 H(1) -0.00011 -0.50391 -0.17981 -0.16809 12 C(13) -0.01080 -12.13654 -4.33062 -4.04831 13 H(1) 0.00545 24.38250 8.70028 8.13313 14 H(1) 0.00469 20.94350 7.47316 6.98600 15 C(13) 0.00000 -0.00449 -0.00160 -0.00150 16 H(1) 0.00000 0.00143 0.00051 0.00048 17 H(1) 0.00000 0.00289 0.00103 0.00096 18 H(1) 0.00000 -0.00791 -0.00282 -0.00264 19 O(17) 0.00002 -0.01006 -0.00359 -0.00336 20 H(1) 0.00000 -0.00265 -0.00095 -0.00088 21 O(17) 0.03908 -23.69018 -8.45324 -7.90219 22 O(17) 0.03951 -23.95318 -8.54709 -7.98992 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001090 -0.000627 -0.000462 2 Atom 0.001323 -0.000662 -0.000661 3 Atom 0.001320 -0.000562 -0.000758 4 Atom 0.000847 -0.000423 -0.000425 5 Atom 0.002342 -0.001186 -0.001157 6 Atom 0.005726 -0.003026 -0.002700 7 Atom 0.008192 -0.003666 -0.004525 8 Atom 0.003617 -0.002617 -0.001000 9 Atom 0.004481 -0.000766 -0.003715 10 Atom 0.001849 0.000342 -0.002192 11 Atom 0.004526 -0.001105 -0.003421 12 Atom 0.001193 0.005776 -0.006969 13 Atom -0.005930 0.014661 -0.008731 14 Atom -0.001092 -0.002332 0.003424 15 Atom 0.001585 -0.000864 -0.000721 16 Atom 0.001615 -0.000998 -0.000616 17 Atom 0.001424 -0.000787 -0.000638 18 Atom 0.000925 -0.000503 -0.000422 19 Atom 0.001394 -0.000590 -0.000804 20 Atom 0.001043 -0.000336 -0.000706 21 Atom -0.543781 0.158018 0.385763 22 Atom -0.983846 0.267829 0.716017 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000216 -0.000565 0.000077 2 Atom -0.000248 -0.000262 0.000026 3 Atom -0.000652 -0.000141 0.000052 4 Atom -0.000116 -0.000098 0.000011 5 Atom 0.000287 -0.000049 0.000006 6 Atom 0.001617 -0.001897 -0.000915 7 Atom -0.002659 -0.000407 0.000113 8 Atom 0.000410 -0.002841 -0.000193 9 Atom 0.006078 -0.001059 -0.000237 10 Atom 0.003421 -0.000852 -0.000496 11 Atom 0.005267 0.002964 0.001960 12 Atom 0.012843 -0.004491 -0.010156 13 Atom 0.007627 -0.000418 -0.004565 14 Atom 0.007470 -0.008967 -0.010423 15 Atom 0.000231 0.000645 0.000074 16 Atom -0.000247 0.001011 -0.000084 17 Atom 0.000676 0.000895 0.000273 18 Atom 0.000121 0.000357 0.000034 19 Atom 0.000972 -0.000292 -0.000086 20 Atom 0.000806 -0.000092 -0.000033 21 Atom -0.512404 -0.619180 1.050013 22 Atom -0.988290 -1.103096 1.967882 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0007 -0.351 -0.125 -0.117 -0.0375 0.8891 -0.4563 1 H(1) Bbb -0.0006 -0.343 -0.122 -0.114 0.3273 0.4423 0.8350 Bcc 0.0013 0.694 0.248 0.231 0.9442 -0.1180 -0.3076 Baa -0.0007 -0.094 -0.034 -0.031 0.1750 0.6154 0.7686 2 C(13) Bbb -0.0007 -0.092 -0.033 -0.031 0.0145 0.7789 -0.6270 Bcc 0.0014 0.186 0.066 0.062 0.9845 -0.1209 -0.1274 Baa -0.0008 -0.413 -0.147 -0.138 -0.1474 -0.6376 0.7562 3 H(1) Bbb -0.0008 -0.405 -0.145 -0.135 0.2669 0.7105 0.6511 Bcc 0.0015 0.818 0.292 0.273 0.9524 -0.2978 -0.0654 Baa -0.0004 -0.232 -0.083 -0.077 0.0275 0.8036 -0.5945 4 H(1) Bbb -0.0004 -0.230 -0.082 -0.077 0.1145 0.5883 0.8005 Bcc 0.0009 0.462 0.165 0.154 0.9930 -0.0901 -0.0758 Baa -0.0012 -0.162 -0.058 -0.054 -0.0817 0.9804 -0.1791 5 C(13) Bbb -0.0012 -0.155 -0.055 -0.052 -0.0010 0.1796 0.9837 Bcc 0.0024 0.318 0.113 0.106 0.9967 0.0805 -0.0137 Baa -0.0038 -0.509 -0.182 -0.170 -0.0035 0.7696 0.6385 6 C(13) Bbb -0.0027 -0.359 -0.128 -0.120 0.2845 -0.6114 0.7384 Bcc 0.0065 0.868 0.310 0.289 0.9587 0.1842 -0.2169 Baa -0.0045 -2.423 -0.865 -0.808 0.0134 -0.0883 0.9960 7 H(1) Bbb -0.0042 -2.259 -0.806 -0.753 0.2111 0.9739 0.0835 Bcc 0.0088 4.681 1.670 1.562 0.9774 -0.2092 -0.0317 Baa -0.0026 -1.411 -0.503 -0.470 -0.0557 0.9982 0.0212 8 H(1) Bbb -0.0024 -1.255 -0.448 -0.419 0.4295 0.0048 0.9031 Bcc 0.0050 2.665 0.951 0.889 0.9014 0.0594 -0.4290 Baa -0.0049 -0.657 -0.234 -0.219 -0.5396 0.7752 -0.3285 9 C(13) Bbb -0.0037 -0.492 -0.176 -0.164 -0.1153 0.3185 0.9409 Bcc 0.0086 1.149 0.410 0.383 0.8340 0.5456 -0.0825 Baa -0.0025 -1.344 -0.480 -0.448 0.5615 -0.5668 0.6029 10 H(1) Bbb -0.0022 -1.183 -0.422 -0.395 -0.2936 0.5447 0.7855 Bcc 0.0047 2.527 0.902 0.843 0.7736 0.6181 -0.1395 Baa -0.0045 -2.423 -0.864 -0.808 0.0345 -0.5346 0.8444 11 H(1) Bbb -0.0042 -2.230 -0.796 -0.744 -0.5692 0.6840 0.4563 Bcc 0.0087 4.653 1.660 1.552 0.8215 0.4963 0.2807 Baa -0.0133 -1.786 -0.637 -0.596 -0.2978 0.5968 0.7450 12 C(13) Bbb -0.0074 -0.991 -0.354 -0.330 0.7663 -0.3160 0.5594 Bcc 0.0207 2.777 0.991 0.926 0.5694 0.7375 -0.3632 Baa -0.0101 -5.392 -1.924 -1.799 -0.4543 0.2948 0.8406 13 H(1) Bbb -0.0078 -4.173 -1.489 -1.392 0.8378 -0.1795 0.5157 Bcc 0.0179 9.566 3.413 3.191 0.3029 0.9385 -0.1655 Baa -0.0104 -5.525 -1.971 -1.843 -0.1675 0.8356 0.5231 14 H(1) Bbb -0.0080 -4.268 -1.523 -1.424 0.8410 -0.1557 0.5181 Bcc 0.0184 9.792 3.494 3.266 -0.5144 -0.5267 0.6767 Baa -0.0009 -0.121 -0.043 -0.040 -0.1294 -0.6636 0.7368 15 C(13) Bbb -0.0009 -0.117 -0.042 -0.039 -0.2345 0.7424 0.6276 Bcc 0.0018 0.238 0.085 0.079 0.9635 0.0915 0.2517 Baa -0.0010 -0.547 -0.195 -0.183 0.2352 0.8869 -0.3976 16 H(1) Bbb -0.0010 -0.534 -0.191 -0.178 -0.2837 0.4539 0.8447 Bcc 0.0020 1.082 0.386 0.361 0.9296 -0.0859 0.3583 Baa -0.0010 -0.531 -0.189 -0.177 0.0318 0.7546 -0.6555 17 H(1) Bbb -0.0010 -0.511 -0.182 -0.170 -0.4249 0.6038 0.6745 Bcc 0.0020 1.042 0.372 0.347 0.9047 0.2571 0.3398 Baa -0.0005 -0.276 -0.098 -0.092 0.0700 0.8235 -0.5630 18 H(1) Bbb -0.0005 -0.271 -0.097 -0.090 -0.2445 0.5613 0.7906 Bcc 0.0010 0.547 0.195 0.182 0.9671 0.0823 0.2407 Baa -0.0010 0.072 0.026 0.024 -0.3901 0.9006 -0.1917 19 O(17) Bbb -0.0008 0.060 0.022 0.020 0.0315 0.2211 0.9747 Bcc 0.0018 -0.132 -0.047 -0.044 0.9202 0.3742 -0.1146 Baa -0.0007 -0.383 -0.137 -0.128 0.2973 -0.5612 0.7725 20 H(1) Bbb -0.0007 -0.374 -0.133 -0.125 -0.2971 0.7145 0.6334 Bcc 0.0014 0.757 0.270 0.252 0.9074 0.4178 -0.0457 Baa -0.8541 61.805 22.054 20.616 0.8614 -0.0837 0.5010 21 O(17) Bbb -0.7713 55.809 19.914 18.616 0.3707 0.7778 -0.5075 Bcc 1.6254 -117.614 -41.968 -39.232 -0.3472 0.6229 0.7010 Baa -1.5318 110.841 39.551 36.972 0.9362 0.2750 0.2187 22 O(17) Bbb -1.4885 107.709 38.433 35.928 -0.0558 0.7308 -0.6803 Bcc 3.0203 -218.549 -77.984 -72.900 -0.3469 0.6247 0.6996 --------------------------------------------------------------------------------- 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 --- -7.8745 -1.9419 -0.0014 -0.0010 -0.0005 6.6666 Low frequencies --- 33.2440 57.8001 86.3913 Diagonal vibrational polarizability: 73.9132169 29.1594240 104.1763306 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 -- 33.1009 57.7980 86.3899 Red. masses -- 3.8980 7.8765 3.4087 Frc consts -- 0.0025 0.0155 0.0150 IR Inten -- 4.5895 2.7044 3.4588 Atom AN X Y Z X Y Z X Y Z 1 1 -0.16 -0.16 0.04 0.16 0.08 0.00 -0.05 -0.15 0.08 2 6 -0.05 -0.05 0.03 0.17 0.09 0.00 -0.07 -0.07 0.08 3 1 -0.01 -0.02 0.16 0.27 0.05 0.00 -0.13 -0.02 0.15 4 1 -0.03 -0.03 -0.09 0.17 0.19 -0.01 -0.07 -0.10 0.10 5 6 0.01 0.01 0.00 0.07 0.02 0.01 -0.02 0.02 -0.02 6 6 -0.02 -0.01 0.13 0.08 -0.12 0.03 0.00 0.13 -0.14 7 1 0.03 -0.03 0.14 0.16 -0.15 0.04 -0.04 0.06 -0.32 8 1 -0.11 0.01 0.13 0.07 -0.12 0.03 0.06 0.32 -0.16 9 6 0.00 -0.04 0.23 0.00 -0.19 0.05 -0.02 0.05 0.03 10 1 0.04 0.01 0.36 0.02 -0.15 0.15 -0.07 0.13 0.15 11 1 -0.03 -0.17 0.25 -0.08 -0.27 0.06 0.01 -0.10 0.05 12 6 0.01 0.06 0.15 0.03 -0.14 -0.08 -0.03 0.04 0.07 13 1 0.02 0.03 0.28 0.03 -0.15 -0.06 -0.09 -0.07 0.29 14 1 0.05 0.26 0.11 0.12 -0.05 -0.10 -0.07 0.26 0.03 15 6 0.14 0.14 -0.03 0.09 0.04 0.01 -0.14 0.05 0.00 16 1 0.15 0.20 0.09 0.19 0.00 0.02 -0.36 0.16 0.01 17 1 0.20 0.20 -0.07 0.00 -0.01 0.01 0.00 0.17 -0.09 18 1 0.15 0.13 -0.12 0.09 0.16 -0.01 -0.14 -0.15 0.08 19 8 -0.03 -0.05 -0.15 -0.05 0.07 0.00 0.13 -0.04 -0.02 20 1 0.05 0.00 -0.18 -0.05 0.04 0.04 0.05 0.01 -0.13 21 8 -0.04 -0.06 -0.08 -0.06 -0.19 -0.22 0.12 -0.17 -0.14 22 8 -0.01 0.00 -0.22 -0.30 0.37 0.19 0.00 0.01 0.12 4 5 6 A A A Frequencies -- 129.8840 188.2630 228.0183 Red. masses -- 3.2903 3.2476 1.0570 Frc consts -- 0.0327 0.0678 0.0324 IR Inten -- 0.1827 2.0412 10.4430 Atom AN X Y Z X Y Z X Y Z 1 1 0.13 -0.08 0.04 -0.21 0.02 -0.05 0.37 0.27 -0.02 2 6 0.12 0.01 0.04 -0.14 -0.04 -0.06 0.00 -0.02 0.02 3 1 0.17 0.02 0.11 -0.27 0.00 -0.08 -0.33 -0.03 -0.34 4 1 0.11 0.09 0.05 -0.11 -0.21 -0.13 -0.06 -0.30 0.40 5 6 0.05 0.01 -0.05 0.06 0.05 0.03 0.01 0.00 -0.01 6 6 0.07 0.01 -0.17 0.03 0.15 0.07 0.01 0.00 -0.02 7 1 0.09 -0.10 -0.40 0.04 0.12 0.02 0.01 0.00 -0.02 8 1 0.14 0.26 -0.20 0.04 0.17 0.06 0.01 0.01 -0.02 9 6 0.00 -0.13 0.07 -0.09 0.06 0.04 0.00 -0.01 0.00 10 1 -0.03 -0.02 0.29 -0.15 0.12 0.10 0.00 0.00 0.01 11 1 -0.01 -0.37 0.09 -0.21 0.04 0.05 0.01 -0.02 0.00 12 6 -0.01 -0.05 0.05 -0.03 -0.12 -0.13 -0.01 0.00 0.03 13 1 0.08 0.04 -0.05 -0.13 -0.12 -0.40 0.00 0.00 0.06 14 1 -0.02 -0.16 0.07 0.15 -0.34 -0.10 -0.04 0.03 0.02 15 6 -0.09 0.04 -0.03 0.16 0.00 0.01 0.00 0.03 -0.01 16 1 -0.27 0.12 -0.03 0.15 0.01 0.02 0.23 -0.08 -0.03 17 1 0.00 0.13 -0.11 0.23 0.01 0.06 -0.22 -0.10 0.02 18 1 -0.10 -0.11 0.08 0.18 -0.06 -0.07 -0.01 0.29 -0.02 19 8 0.11 0.00 -0.02 0.19 0.00 0.04 0.01 0.00 -0.02 20 1 0.00 0.02 -0.10 0.11 0.04 -0.05 0.27 -0.03 0.13 21 8 -0.16 0.09 0.17 -0.08 -0.02 0.01 -0.01 -0.01 0.01 22 8 -0.07 0.00 -0.07 -0.08 -0.04 0.01 -0.01 0.00 -0.01 7 8 9 A A A Frequencies -- 249.8201 269.4305 275.2142 Red. masses -- 1.7793 1.1721 1.1590 Frc consts -- 0.0654 0.0501 0.0517 IR Inten -- 33.7650 12.2261 62.9434 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 -0.02 0.02 0.11 0.14 -0.04 -0.20 -0.25 0.05 2 6 0.05 0.01 0.02 0.01 0.01 -0.03 0.00 -0.03 0.03 3 1 0.09 0.01 0.04 -0.10 -0.01 -0.17 0.17 0.00 0.28 4 1 0.05 0.05 0.01 -0.01 -0.09 0.09 0.04 0.13 -0.18 5 6 0.03 0.00 0.00 0.02 0.01 0.00 0.01 0.00 0.00 6 6 0.01 0.00 0.00 0.01 -0.03 0.03 0.01 0.02 -0.04 7 1 0.01 0.05 0.09 0.03 0.01 0.12 0.00 0.00 -0.07 8 1 0.01 -0.11 0.01 -0.02 -0.14 0.04 0.04 0.03 -0.04 9 6 -0.01 0.04 -0.10 0.01 0.01 -0.06 -0.01 0.01 -0.05 10 1 -0.11 -0.01 -0.31 -0.01 -0.05 -0.20 0.00 -0.01 -0.10 11 1 0.14 0.24 -0.13 0.10 0.14 -0.08 0.04 0.06 -0.05 12 6 -0.08 0.04 0.10 -0.02 -0.01 0.05 -0.04 0.01 0.03 13 1 -0.03 0.02 0.30 0.01 -0.01 0.12 -0.01 0.01 0.10 14 1 -0.24 0.18 0.09 -0.09 0.04 0.04 -0.10 0.06 0.02 15 6 0.05 -0.03 0.01 0.02 0.02 0.00 0.04 -0.01 -0.01 16 1 0.23 -0.12 -0.02 -0.40 0.24 0.08 0.19 -0.08 -0.03 17 1 -0.07 -0.13 0.07 0.38 0.28 -0.09 -0.08 -0.10 0.04 18 1 0.05 0.15 -0.04 0.03 -0.44 0.04 0.04 0.14 -0.05 19 8 0.10 -0.03 0.02 0.01 0.01 0.01 0.00 0.02 0.01 20 1 -0.50 0.06 -0.37 0.27 -0.02 0.18 0.64 -0.07 0.43 21 8 -0.06 -0.04 0.01 -0.03 -0.03 0.01 -0.03 -0.01 0.00 22 8 -0.06 -0.01 -0.04 -0.03 0.00 -0.02 -0.03 -0.02 0.00 10 11 12 A A A Frequencies -- 341.0896 352.7582 366.2335 Red. masses -- 2.8217 2.5111 2.8019 Frc consts -- 0.1934 0.1841 0.2214 IR Inten -- 0.9411 3.6904 3.3779 Atom AN X Y Z X Y Z X Y Z 1 1 -0.34 -0.01 -0.07 0.09 0.13 -0.07 0.27 -0.09 0.10 2 6 -0.11 0.00 -0.10 0.12 0.07 -0.07 0.08 0.01 0.12 3 1 -0.07 0.02 -0.02 0.31 -0.02 -0.11 0.05 0.03 0.15 4 1 -0.06 -0.03 -0.31 0.11 0.27 -0.11 0.04 0.06 0.31 5 6 0.00 0.02 -0.01 0.02 -0.01 -0.02 0.00 0.03 -0.03 6 6 0.03 -0.02 0.04 -0.04 -0.01 0.14 0.00 0.12 0.03 7 1 0.07 0.03 0.17 0.03 0.06 0.34 -0.06 0.14 0.03 8 1 -0.06 -0.13 0.06 -0.20 -0.19 0.17 -0.05 0.15 0.03 9 6 0.08 0.00 -0.02 -0.05 0.05 0.07 0.00 0.14 0.04 10 1 -0.01 -0.06 -0.22 0.02 0.03 0.09 -0.12 0.12 -0.10 11 1 0.18 0.19 -0.04 -0.15 0.06 0.07 0.04 0.26 0.02 12 6 0.10 -0.14 0.08 -0.04 0.05 -0.03 0.03 -0.10 0.03 13 1 0.05 -0.15 0.00 -0.07 0.04 -0.06 -0.10 -0.14 -0.15 14 1 0.12 -0.22 0.10 0.02 0.06 -0.04 0.16 -0.24 0.05 15 6 -0.16 0.07 0.00 -0.13 -0.02 0.00 -0.01 -0.17 -0.02 16 1 -0.05 0.00 -0.03 -0.16 -0.06 -0.10 -0.10 -0.24 -0.24 17 1 -0.41 -0.02 -0.08 -0.28 -0.07 -0.06 0.05 -0.23 0.16 18 1 -0.21 0.31 0.15 -0.18 0.04 0.19 -0.01 -0.34 0.03 19 8 0.06 0.02 0.02 0.13 -0.09 -0.08 -0.08 0.01 -0.15 20 1 0.06 0.02 0.02 0.40 -0.04 -0.02 0.08 0.03 -0.09 21 8 0.02 -0.10 0.09 -0.02 0.03 -0.04 0.00 -0.08 0.06 22 8 0.03 0.12 -0.10 -0.02 -0.06 0.04 0.00 0.07 -0.06 13 14 15 A A A Frequencies -- 432.7367 474.5750 512.6762 Red. masses -- 2.3033 2.7345 3.6753 Frc consts -- 0.2541 0.3629 0.5691 IR Inten -- 1.1370 10.8688 3.4603 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 0.25 -0.08 -0.29 0.29 0.01 -0.03 -0.18 -0.08 2 6 0.08 0.03 -0.08 -0.10 0.11 -0.02 0.07 -0.17 -0.08 3 1 0.30 -0.12 -0.27 -0.09 0.06 -0.12 -0.05 -0.11 -0.05 4 1 0.07 0.24 -0.11 -0.05 0.02 -0.20 0.10 -0.35 -0.17 5 6 -0.05 -0.12 0.07 0.03 0.07 0.14 0.15 -0.07 -0.01 6 6 -0.04 0.07 -0.05 0.10 0.00 -0.02 0.15 0.08 0.04 7 1 -0.23 0.03 -0.31 0.07 -0.07 -0.19 0.03 0.09 -0.04 8 1 0.11 0.32 -0.09 0.31 0.13 -0.05 0.15 0.19 0.03 9 6 -0.02 0.10 0.00 0.04 -0.07 -0.06 0.13 0.12 0.04 10 1 -0.08 0.10 -0.05 0.05 -0.07 -0.04 0.04 0.10 -0.09 11 1 0.01 0.12 -0.01 0.06 -0.08 -0.06 0.15 0.25 0.03 12 6 0.00 -0.04 0.01 0.01 0.02 0.00 0.07 0.05 0.00 13 1 -0.09 -0.08 -0.07 0.10 0.06 0.12 0.08 0.07 -0.05 14 1 0.05 -0.11 0.02 -0.10 0.11 -0.01 0.18 0.08 -0.01 15 6 0.04 0.08 0.07 0.00 -0.05 0.20 -0.06 0.03 0.03 16 1 0.12 0.17 0.30 -0.03 -0.15 -0.01 -0.15 0.07 0.03 17 1 0.06 0.16 -0.07 -0.04 -0.15 0.34 -0.23 0.05 -0.19 18 1 0.06 0.17 -0.06 -0.01 -0.12 0.30 -0.12 0.12 0.31 19 8 -0.06 -0.16 0.03 -0.04 -0.05 -0.17 -0.14 0.06 0.00 20 1 0.05 -0.14 0.05 0.20 0.09 -0.26 -0.29 -0.05 0.09 21 8 0.01 -0.04 0.03 -0.02 0.02 -0.01 -0.10 0.01 -0.06 22 8 0.01 0.04 -0.03 -0.02 -0.03 0.01 -0.13 -0.13 0.05 16 17 18 A A A Frequencies -- 590.1940 751.7251 781.6222 Red. masses -- 3.2168 1.3535 3.1062 Frc consts -- 0.6602 0.4506 1.1181 IR Inten -- 7.4605 1.0371 2.0874 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.14 0.06 0.01 -0.02 0.00 -0.07 0.16 0.07 2 6 -0.08 0.14 0.07 0.01 -0.01 0.00 -0.07 0.10 0.07 3 1 0.01 0.09 0.05 -0.02 0.00 0.00 -0.04 0.08 0.04 4 1 -0.12 0.29 0.15 0.01 -0.05 0.00 -0.08 0.16 0.08 5 6 -0.14 0.02 -0.02 0.01 0.00 0.00 0.03 0.00 0.03 6 6 -0.06 -0.03 -0.05 -0.04 -0.06 0.04 0.20 0.08 0.14 7 1 -0.08 -0.01 -0.02 0.01 -0.27 -0.38 0.23 -0.02 -0.07 8 1 -0.12 -0.01 -0.04 0.05 0.40 -0.01 0.35 0.24 0.11 9 6 0.19 0.03 0.04 -0.06 -0.05 0.08 -0.02 -0.05 -0.02 10 1 0.20 -0.07 -0.16 -0.04 -0.30 -0.45 -0.08 -0.04 -0.06 11 1 0.39 0.16 0.02 0.10 0.48 0.01 -0.19 0.10 -0.03 12 6 0.19 0.02 0.02 -0.03 -0.01 0.03 -0.02 -0.03 -0.02 13 1 0.18 0.06 -0.15 -0.06 0.01 -0.11 0.15 0.02 0.22 14 1 0.41 -0.01 0.01 0.16 -0.03 0.01 -0.27 0.13 -0.03 15 6 0.00 0.00 -0.07 0.00 0.00 -0.01 -0.02 -0.01 -0.24 16 1 0.12 -0.02 0.00 -0.03 -0.01 -0.05 -0.10 0.01 -0.28 17 1 0.13 0.00 0.06 -0.03 -0.01 -0.01 -0.10 0.00 -0.34 18 1 0.05 -0.01 -0.34 -0.01 0.00 0.05 -0.05 0.00 -0.15 19 8 0.05 -0.06 0.03 0.03 0.03 -0.01 -0.07 -0.14 0.07 20 1 0.07 0.01 -0.05 0.01 0.03 -0.02 -0.04 -0.12 0.05 21 8 -0.09 0.00 -0.05 0.02 0.04 -0.04 0.01 0.03 0.00 22 8 -0.11 -0.11 0.04 0.02 0.00 0.01 0.01 0.01 0.00 19 20 21 A A A Frequencies -- 891.6903 900.7709 946.7406 Red. masses -- 2.1813 2.0699 1.5368 Frc consts -- 1.0219 0.9895 0.8116 IR Inten -- 2.8487 0.8050 1.0044 Atom AN X Y Z X Y Z X Y Z 1 1 -0.23 0.13 0.08 -0.06 0.01 0.01 0.16 -0.32 -0.06 2 6 0.00 0.09 0.05 0.00 0.03 0.01 -0.04 0.12 -0.04 3 1 -0.23 0.18 0.07 -0.08 0.08 0.04 -0.23 0.33 0.32 4 1 0.06 -0.21 -0.13 0.02 -0.06 -0.04 -0.09 0.02 0.23 5 6 0.11 0.00 0.03 0.03 0.03 -0.03 0.06 -0.02 -0.09 6 6 -0.02 -0.15 -0.04 0.09 0.02 -0.12 -0.05 0.01 -0.01 7 1 -0.13 -0.15 -0.14 0.27 0.13 0.28 -0.08 0.02 -0.02 8 1 0.11 -0.04 -0.06 -0.07 -0.38 -0.07 -0.13 0.05 -0.01 9 6 0.03 0.11 0.01 -0.05 -0.01 0.05 -0.01 -0.01 0.00 10 1 0.29 0.07 0.15 -0.35 0.04 -0.09 -0.04 -0.01 -0.03 11 1 0.03 -0.06 0.03 0.34 0.00 0.04 -0.06 0.02 -0.01 12 6 -0.08 0.13 -0.02 -0.09 -0.05 0.13 0.03 -0.03 -0.01 13 1 -0.42 -0.03 -0.32 -0.23 -0.03 -0.28 0.12 0.00 0.10 14 1 0.13 -0.19 0.03 0.36 -0.17 0.10 -0.05 0.06 -0.02 15 6 0.04 0.01 -0.07 -0.01 0.01 0.02 0.07 -0.06 0.07 16 1 -0.11 -0.01 -0.24 0.03 -0.01 0.02 -0.08 0.12 0.28 17 1 -0.11 -0.04 -0.15 0.03 0.00 0.07 -0.15 0.05 -0.36 18 1 -0.01 -0.01 0.20 0.00 0.00 -0.02 -0.01 0.16 0.39 19 8 -0.01 -0.04 0.02 -0.05 -0.08 0.03 -0.01 -0.04 0.00 20 1 -0.02 -0.04 0.00 0.01 -0.09 0.06 -0.01 -0.07 0.05 21 8 0.00 -0.09 0.05 0.02 0.09 -0.09 0.00 0.01 0.00 22 8 -0.01 0.01 -0.02 0.02 0.00 0.01 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 958.5403 980.6223 1017.4541 Red. masses -- 1.8862 2.2795 1.2991 Frc consts -- 1.0211 1.2915 0.7924 IR Inten -- 8.0469 44.0691 1.4883 Atom AN X Y Z X Y Z X Y Z 1 1 0.17 -0.06 -0.04 0.27 -0.41 -0.14 0.25 -0.01 -0.05 2 6 -0.08 0.00 -0.01 0.03 -0.02 -0.11 -0.09 -0.06 -0.02 3 1 0.14 -0.07 0.02 -0.06 0.12 0.16 0.29 -0.21 -0.07 4 1 -0.16 0.31 0.21 -0.02 -0.05 0.14 -0.17 0.42 0.20 5 6 -0.06 -0.08 -0.02 -0.05 0.14 -0.09 -0.01 0.01 0.00 6 6 0.14 -0.03 0.02 0.06 0.01 0.01 -0.02 0.01 0.01 7 1 0.28 -0.09 0.00 0.37 -0.11 -0.02 -0.03 0.01 0.00 8 1 0.19 -0.04 0.02 -0.05 0.09 0.01 0.13 -0.04 0.01 9 6 0.02 0.03 0.02 0.00 -0.02 0.02 0.00 -0.02 -0.03 10 1 0.15 -0.02 0.02 0.22 -0.14 -0.07 0.02 0.00 0.02 11 1 0.04 0.04 0.02 -0.06 0.14 0.00 0.10 -0.12 -0.02 12 6 -0.09 0.07 -0.01 -0.01 0.11 -0.07 -0.01 0.02 0.03 13 1 -0.28 -0.01 -0.20 -0.09 0.04 -0.07 -0.06 0.03 -0.12 14 1 0.03 -0.13 0.02 -0.04 0.00 -0.04 0.12 -0.08 0.04 15 6 -0.04 -0.09 0.04 -0.03 0.07 0.07 0.09 0.06 -0.01 16 1 0.11 0.10 0.50 0.07 -0.08 -0.13 -0.18 -0.02 -0.37 17 1 0.05 0.11 -0.25 0.13 -0.04 0.47 -0.17 -0.10 0.02 18 1 -0.01 0.15 -0.20 0.02 -0.11 -0.13 0.00 -0.06 0.47 19 8 0.03 0.08 -0.05 -0.05 -0.12 0.06 0.00 0.00 0.01 20 1 -0.01 0.04 0.00 0.04 -0.02 -0.05 -0.08 -0.06 0.07 21 8 0.01 -0.03 0.02 0.00 -0.08 0.06 0.00 0.00 -0.01 22 8 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1053.0027 1070.9956 1105.5929 Red. masses -- 2.4658 1.8068 2.1038 Frc consts -- 1.6109 1.2210 1.5151 IR Inten -- 8.2556 18.2448 0.4120 Atom AN X Y Z X Y Z X Y Z 1 1 0.16 -0.30 -0.09 0.10 -0.25 -0.07 -0.12 0.17 0.06 2 6 0.02 0.01 -0.08 0.06 -0.01 -0.07 0.03 -0.02 0.05 3 1 -0.08 0.13 0.15 -0.07 0.10 0.11 0.01 -0.07 -0.10 4 1 -0.02 -0.07 0.11 0.05 -0.18 0.03 0.07 -0.06 -0.12 5 6 -0.05 0.02 0.02 -0.04 0.05 0.11 0.02 0.02 -0.01 6 6 -0.01 -0.06 0.09 -0.04 0.05 0.07 -0.08 0.18 0.02 7 1 -0.29 -0.05 -0.14 -0.18 0.07 -0.01 0.04 0.19 0.14 8 1 0.22 0.17 0.05 0.35 0.00 0.05 -0.36 0.15 0.04 9 6 0.17 0.08 -0.02 -0.06 -0.07 -0.10 0.12 -0.15 0.01 10 1 0.28 0.13 0.21 -0.10 0.01 0.04 0.43 -0.32 -0.13 11 1 0.16 -0.22 0.02 0.09 -0.25 -0.09 0.35 -0.09 -0.01 12 6 -0.15 -0.17 0.05 0.05 0.08 0.09 -0.12 0.03 -0.04 13 1 -0.19 -0.20 0.07 0.02 0.15 -0.24 -0.15 0.04 -0.15 14 1 -0.32 -0.14 0.05 0.34 -0.15 0.11 -0.17 -0.16 0.00 15 6 -0.02 0.03 0.00 -0.02 -0.05 -0.05 0.02 -0.04 -0.01 16 1 0.01 -0.04 -0.10 0.00 0.04 0.10 -0.02 0.04 0.11 17 1 0.04 -0.02 0.16 -0.01 0.05 -0.24 -0.04 0.03 -0.18 18 1 0.00 -0.05 -0.08 -0.01 0.08 -0.11 -0.01 0.09 0.08 19 8 0.01 0.00 0.01 -0.01 0.00 0.01 -0.02 -0.01 0.01 20 1 0.08 0.11 -0.12 0.22 0.28 -0.29 -0.01 0.01 -0.03 21 8 0.01 0.10 -0.08 0.00 -0.02 -0.01 0.01 -0.02 0.00 22 8 0.01 0.00 0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 28 29 30 A A A Frequencies -- 1145.8045 1199.1802 1241.2184 Red. masses -- 1.6671 1.6588 1.3654 Frc consts -- 1.2895 1.4054 1.2393 IR Inten -- 40.6463 10.5427 6.0720 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 -0.01 -0.02 0.05 -0.18 -0.05 0.00 0.10 0.02 2 6 0.00 -0.06 -0.01 0.00 0.04 -0.05 -0.01 -0.02 0.03 3 1 0.13 -0.13 -0.07 -0.08 0.14 0.15 0.05 -0.08 -0.08 4 1 0.00 0.01 -0.02 -0.03 -0.03 0.12 0.01 0.04 -0.08 5 6 -0.05 0.10 0.08 0.00 -0.10 0.08 0.04 0.09 -0.07 6 6 0.00 -0.04 -0.09 0.01 0.04 -0.02 -0.05 0.00 0.06 7 1 0.21 -0.05 0.06 -0.33 0.23 0.11 0.09 -0.12 -0.08 8 1 -0.04 -0.17 -0.07 0.22 -0.19 -0.01 0.17 0.09 0.04 9 6 0.01 0.05 0.08 0.00 -0.06 0.08 -0.03 0.01 -0.06 10 1 0.05 -0.02 -0.04 -0.21 -0.07 -0.15 0.09 0.01 0.02 11 1 0.04 0.16 0.07 0.42 0.02 0.05 0.20 -0.25 -0.04 12 6 0.00 -0.05 -0.07 -0.03 0.02 -0.11 0.02 -0.03 -0.01 13 1 -0.07 -0.18 0.21 -0.18 -0.16 0.14 -0.35 -0.37 0.20 14 1 -0.09 0.22 -0.11 0.13 0.37 -0.20 0.41 0.41 -0.14 15 6 0.06 -0.05 -0.03 -0.01 0.04 -0.02 -0.02 -0.04 0.01 16 1 -0.11 0.06 0.03 0.00 -0.05 -0.17 0.05 0.02 0.17 17 1 -0.12 0.02 -0.34 0.00 -0.03 0.11 0.07 0.04 -0.02 18 1 0.00 0.11 0.18 0.00 -0.08 -0.05 -0.02 0.08 -0.04 19 8 -0.04 -0.01 0.05 0.02 0.03 -0.02 0.00 -0.02 0.00 20 1 0.30 0.41 -0.42 -0.02 -0.04 0.06 -0.10 -0.14 0.13 21 8 -0.01 0.01 0.02 -0.03 -0.02 0.05 -0.01 0.02 0.02 22 8 0.00 0.00 0.00 0.03 0.02 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1261.5039 1276.3337 1288.6172 Red. masses -- 2.2769 8.0240 1.6566 Frc consts -- 2.1349 7.7014 1.6207 IR Inten -- 49.9645 12.3291 27.7689 Atom AN X Y Z X Y Z X Y Z 1 1 0.26 0.08 -0.06 0.11 -0.07 -0.05 0.04 -0.08 -0.03 2 6 -0.10 -0.04 -0.03 -0.04 0.01 -0.04 -0.01 0.02 -0.04 3 1 0.23 -0.10 0.09 0.05 0.06 0.15 0.00 0.08 0.13 4 1 -0.17 0.34 0.16 -0.08 0.07 0.16 -0.05 -0.01 0.13 5 6 0.27 0.08 0.05 0.11 -0.07 0.12 0.05 -0.09 0.11 6 6 -0.03 -0.05 -0.02 -0.03 0.04 -0.05 -0.02 0.05 -0.05 7 1 -0.40 0.09 -0.03 0.10 0.04 0.07 0.30 -0.02 0.06 8 1 -0.26 0.06 -0.02 -0.17 -0.08 -0.03 -0.22 -0.04 -0.03 9 6 0.02 -0.02 0.01 -0.04 -0.01 0.01 -0.05 0.01 -0.05 10 1 -0.17 0.05 -0.01 0.36 -0.21 -0.08 0.59 -0.22 -0.01 11 1 0.00 0.05 0.01 -0.14 0.01 0.01 -0.38 0.02 -0.04 12 6 0.00 0.01 -0.01 -0.03 -0.04 0.01 0.05 -0.03 0.07 13 1 0.05 0.06 -0.04 -0.03 -0.06 0.06 -0.23 -0.25 0.10 14 1 -0.11 -0.08 0.02 0.24 0.22 -0.07 0.16 0.03 0.05 15 6 -0.10 -0.02 -0.01 -0.04 0.02 -0.02 -0.01 0.03 -0.01 16 1 0.18 -0.08 0.08 0.06 -0.07 -0.11 0.02 -0.05 -0.14 17 1 0.20 0.13 0.01 0.04 0.03 0.02 -0.03 0.00 0.01 18 1 -0.02 0.02 -0.36 0.01 -0.08 -0.19 0.02 -0.10 -0.12 19 8 -0.04 -0.02 0.02 -0.01 0.01 -0.01 0.00 0.02 -0.01 20 1 0.09 0.11 -0.12 -0.01 0.02 -0.02 -0.03 0.01 -0.02 21 8 -0.03 -0.01 -0.01 0.45 0.11 0.14 -0.07 0.02 -0.04 22 8 0.03 0.01 0.01 -0.42 -0.09 -0.13 0.05 0.00 0.02 34 35 36 A A A Frequencies -- 1325.0865 1355.4909 1371.5837 Red. masses -- 1.3666 1.2004 1.4432 Frc consts -- 1.4138 1.2994 1.5996 IR Inten -- 10.9454 1.4635 15.5144 Atom AN X Y Z X Y Z X Y Z 1 1 0.11 -0.09 -0.03 -0.03 -0.01 -0.01 0.12 -0.23 -0.03 2 6 -0.01 0.01 -0.01 -0.01 0.01 -0.02 -0.01 0.03 -0.02 3 1 0.09 -0.03 -0.01 0.02 0.04 0.08 0.20 -0.08 -0.06 4 1 0.01 -0.09 -0.03 -0.03 -0.02 0.10 0.03 -0.25 -0.02 5 6 0.03 0.07 0.06 0.03 -0.06 0.05 -0.04 0.08 0.12 6 6 -0.09 0.02 -0.03 -0.05 0.00 0.03 -0.01 -0.02 -0.01 7 1 0.17 -0.04 0.07 0.55 -0.30 -0.09 0.12 -0.06 0.01 8 1 0.53 -0.25 -0.05 -0.27 0.15 0.03 -0.30 0.14 0.00 9 6 -0.04 0.05 0.06 -0.02 0.05 -0.03 0.09 -0.04 -0.02 10 1 0.26 -0.12 -0.05 -0.19 0.17 0.07 -0.39 0.17 0.03 11 1 0.17 0.01 0.06 0.48 -0.25 -0.01 -0.21 0.07 -0.02 12 6 0.01 -0.02 -0.01 -0.02 -0.01 -0.03 0.00 0.03 0.00 13 1 0.26 0.15 0.01 0.23 0.17 -0.05 -0.24 -0.14 -0.02 14 1 -0.25 -0.17 0.05 -0.03 0.06 -0.05 -0.02 0.00 0.00 15 6 -0.02 -0.03 -0.02 -0.01 0.02 -0.01 0.02 -0.03 0.01 16 1 0.00 0.02 0.07 0.03 -0.03 -0.06 -0.16 0.01 -0.10 17 1 0.06 0.03 -0.04 0.00 0.00 0.02 -0.10 0.02 -0.20 18 1 -0.02 0.09 -0.06 -0.01 -0.04 0.00 0.04 0.09 -0.17 19 8 0.02 -0.01 -0.04 0.00 0.01 0.00 0.02 0.00 -0.04 20 1 -0.23 -0.31 0.29 0.04 0.05 -0.05 -0.20 -0.30 0.30 21 8 0.00 0.00 -0.01 0.00 -0.02 0.01 0.00 0.01 0.00 22 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 37 38 39 A A A Frequencies -- 1400.3747 1416.6437 1426.9148 Red. masses -- 1.3156 1.4277 1.4531 Frc consts -- 1.5201 1.6881 1.7431 IR Inten -- 24.6330 24.3906 14.1889 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 -0.11 0.00 0.11 -0.18 0.02 -0.23 0.33 -0.02 2 6 -0.02 0.02 0.01 -0.03 0.05 0.04 0.07 -0.09 -0.06 3 1 0.10 -0.07 -0.10 0.10 -0.10 -0.20 -0.29 0.18 0.29 4 1 0.02 -0.10 -0.08 0.03 -0.13 -0.15 -0.04 0.32 0.22 5 6 -0.01 0.02 0.00 0.01 -0.04 -0.06 -0.05 0.07 0.05 6 6 0.04 -0.01 -0.01 0.03 0.01 0.02 0.07 -0.03 0.00 7 1 -0.15 0.05 -0.02 -0.09 0.01 -0.07 -0.19 0.04 -0.06 8 1 -0.10 0.00 0.00 -0.01 -0.04 0.03 -0.27 0.04 0.02 9 6 0.00 0.03 -0.01 -0.07 0.01 0.01 -0.06 0.02 0.00 10 1 0.24 -0.04 0.03 0.08 -0.07 -0.03 0.14 -0.05 0.01 11 1 -0.11 0.02 0.00 0.30 -0.12 0.01 0.22 -0.08 0.00 12 6 -0.12 -0.06 0.01 0.07 0.02 -0.01 0.02 -0.01 0.00 13 1 0.45 0.36 -0.08 -0.11 -0.13 0.05 0.03 0.00 0.00 14 1 0.48 0.33 -0.12 -0.26 -0.17 0.06 -0.08 -0.02 0.01 15 6 0.01 -0.01 0.05 0.01 0.01 0.12 0.02 -0.03 0.03 16 1 -0.10 -0.05 -0.15 -0.15 -0.19 -0.40 -0.25 0.02 -0.13 17 1 -0.08 0.05 -0.16 -0.11 0.16 -0.33 -0.04 0.02 -0.12 18 1 0.05 0.03 -0.19 0.10 0.03 -0.39 0.05 0.21 -0.19 19 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 -0.01 -0.02 20 1 -0.03 -0.04 0.03 0.06 0.09 -0.09 -0.12 -0.17 0.16 21 8 -0.01 -0.03 0.02 0.01 0.01 -0.01 0.00 0.00 0.00 22 8 0.03 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1431.5673 1478.2055 1488.3493 Red. masses -- 1.4342 1.0819 1.0651 Frc consts -- 1.7318 1.3929 1.3902 IR Inten -- 8.6632 0.5045 0.5510 Atom AN X Y Z X Y Z X Y Z 1 1 0.10 -0.24 -0.01 -0.11 -0.20 0.02 -0.20 -0.34 0.03 2 6 -0.03 0.05 0.01 0.02 0.00 0.01 0.03 0.01 0.01 3 1 0.24 -0.13 -0.16 -0.20 -0.01 -0.22 -0.25 -0.05 -0.37 4 1 0.02 -0.25 -0.04 -0.01 0.21 0.03 -0.02 0.26 0.09 5 6 -0.02 0.03 0.04 -0.01 0.01 0.02 0.01 0.01 0.02 6 6 0.11 -0.04 0.00 0.00 -0.05 -0.03 -0.01 0.00 0.00 7 1 -0.29 0.11 -0.01 0.05 0.15 0.41 0.02 -0.02 -0.03 8 1 -0.39 0.14 0.02 0.07 0.43 -0.07 -0.03 -0.03 0.00 9 6 -0.10 0.03 -0.01 0.00 0.04 0.02 -0.01 -0.04 -0.03 10 1 0.23 -0.09 0.01 -0.05 -0.12 -0.35 0.08 0.14 0.41 11 1 0.30 -0.12 0.00 -0.11 -0.36 0.06 0.15 0.41 -0.07 12 6 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.02 -0.02 0.00 0.01 0.03 -0.06 0.00 -0.02 0.04 14 1 -0.10 -0.03 0.02 -0.03 0.04 0.00 0.04 -0.01 0.00 15 6 0.00 -0.01 -0.08 -0.01 0.01 0.01 -0.02 -0.01 0.00 16 1 0.07 0.14 0.26 0.20 -0.12 -0.05 0.16 -0.13 -0.10 17 1 0.09 -0.11 0.24 0.03 0.11 -0.15 0.21 0.16 -0.09 18 1 -0.08 0.04 0.30 -0.02 -0.13 0.08 -0.05 0.06 0.14 19 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.05 -0.06 0.05 -0.02 -0.03 0.03 -0.02 -0.03 0.03 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1492.6588 1498.2367 1503.4122 Red. masses -- 1.0726 1.0716 1.0908 Frc consts -- 1.4080 1.4172 1.4526 IR Inten -- 2.4568 9.0550 5.7509 Atom AN X Y Z X Y Z X Y Z 1 1 -0.26 -0.10 0.02 -0.30 0.14 0.02 0.02 -0.05 0.00 2 6 0.01 0.02 -0.01 0.00 0.02 -0.03 0.00 0.00 0.00 3 1 0.09 -0.06 -0.11 0.37 -0.07 0.13 -0.06 0.00 -0.04 4 1 -0.04 -0.06 0.25 -0.06 -0.31 0.38 0.01 0.06 -0.04 5 6 0.00 0.00 -0.01 0.00 -0.02 -0.04 0.00 0.00 0.01 6 6 0.01 0.04 0.02 -0.01 -0.03 -0.02 0.01 0.00 0.00 7 1 -0.05 -0.12 -0.35 0.04 0.13 0.34 0.00 -0.02 -0.05 8 1 -0.09 -0.35 0.05 0.17 0.32 -0.06 -0.07 -0.03 0.01 9 6 0.03 0.03 0.02 -0.01 -0.02 -0.01 0.01 0.01 0.01 10 1 -0.08 -0.10 -0.32 0.04 0.04 0.13 -0.04 -0.01 -0.09 11 1 -0.20 -0.28 0.05 0.04 0.14 -0.02 0.00 -0.10 0.02 12 6 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.05 0.04 -0.05 13 1 -0.01 0.02 -0.05 0.02 -0.01 0.12 0.14 -0.06 0.67 14 1 -0.01 0.03 0.00 0.08 -0.09 0.01 0.38 -0.57 0.05 15 6 -0.02 -0.02 0.00 0.00 -0.02 0.02 0.00 0.00 0.00 16 1 0.02 -0.11 -0.16 -0.12 -0.04 -0.13 0.00 0.02 0.03 17 1 0.35 0.18 0.02 0.18 0.07 0.05 -0.03 -0.02 0.00 18 1 -0.06 0.30 0.17 -0.01 0.26 0.01 0.00 -0.03 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 20 1 0.01 0.01 -0.01 0.04 0.05 -0.04 -0.01 -0.01 0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1505.8813 1518.3640 3043.3991 Red. masses -- 1.0748 1.0572 1.0443 Frc consts -- 1.4360 1.4361 5.6987 IR Inten -- 4.3680 8.6376 18.4843 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.24 -0.02 0.45 0.15 -0.04 0.00 0.00 -0.02 2 6 0.00 -0.01 -0.02 -0.02 -0.01 0.02 0.00 0.00 0.00 3 1 0.18 0.03 0.25 -0.13 0.11 0.20 -0.01 -0.03 0.01 4 1 0.01 -0.20 0.04 0.08 0.03 -0.43 0.03 0.00 0.01 5 6 -0.04 0.03 0.00 -0.03 -0.03 0.01 0.00 0.00 0.00 6 6 0.02 0.00 0.01 0.01 -0.01 -0.01 0.01 0.02 0.02 7 1 -0.07 -0.01 -0.09 0.06 0.03 0.11 -0.09 -0.22 0.11 8 1 -0.05 -0.07 0.01 -0.02 0.12 -0.01 -0.02 -0.03 -0.38 9 6 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 -0.01 10 1 0.03 0.01 0.06 0.00 0.01 0.02 0.06 0.16 -0.08 11 1 0.05 0.05 -0.01 -0.02 0.02 -0.01 0.00 0.02 0.25 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 -0.01 0.03 0.00 0.00 0.02 0.02 -0.03 -0.01 14 1 0.01 -0.03 0.00 0.03 -0.01 0.00 0.00 0.00 0.01 15 6 -0.03 0.02 0.02 -0.02 -0.03 -0.01 0.00 0.01 0.04 16 1 0.53 -0.26 -0.05 -0.02 -0.13 -0.22 0.16 0.36 -0.18 17 1 0.01 0.23 -0.37 0.42 0.20 0.04 0.26 -0.46 -0.23 18 1 -0.04 -0.40 0.23 -0.07 0.38 0.20 -0.40 -0.02 -0.07 19 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.05 -0.06 0.06 0.01 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3047.3941 3055.0502 3055.9591 Red. masses -- 1.0518 1.0473 1.0492 Frc consts -- 5.7552 5.7593 5.7730 IR Inten -- 2.2681 7.2563 36.1103 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.01 -0.20 -0.05 0.01 -0.39 0.04 -0.01 0.38 2 6 -0.01 0.01 0.01 -0.02 0.03 0.01 0.02 -0.03 -0.01 3 1 -0.07 -0.18 0.07 -0.13 -0.35 0.14 0.13 0.34 -0.14 4 1 0.17 0.02 0.04 0.36 0.04 0.08 -0.37 -0.04 -0.09 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.02 -0.03 -0.04 0.00 0.00 0.00 -0.01 -0.02 -0.02 7 1 0.14 0.37 -0.18 0.01 0.04 -0.02 0.07 0.18 -0.09 8 1 0.04 0.05 0.62 0.00 0.01 0.07 0.02 0.03 0.37 9 6 0.00 0.01 0.01 -0.02 -0.04 -0.02 -0.01 -0.04 -0.02 10 1 -0.05 -0.14 0.07 0.17 0.45 -0.22 0.15 0.39 -0.19 11 1 0.00 -0.01 -0.15 0.01 0.04 0.43 0.01 0.03 0.37 12 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 1 -0.01 0.02 0.01 0.06 -0.09 -0.03 0.05 -0.07 -0.02 14 1 0.00 0.00 -0.02 0.00 0.01 0.03 0.00 0.00 0.02 15 6 0.00 0.01 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 16 1 0.10 0.22 -0.11 -0.05 -0.12 0.06 0.00 0.00 0.00 17 1 0.16 -0.28 -0.14 -0.07 0.13 0.06 0.03 -0.05 -0.03 18 1 -0.25 -0.01 -0.04 0.13 0.01 0.02 -0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3071.9120 3088.6528 3107.8178 Red. masses -- 1.0594 1.0987 1.1032 Frc consts -- 5.8900 6.1752 6.2779 IR Inten -- 12.3805 0.9153 32.2932 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.01 0.00 0.04 -0.01 0.00 -0.08 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 3 1 0.00 0.01 0.00 -0.01 -0.02 0.01 0.02 0.05 -0.02 4 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.01 -0.04 0.05 0.01 0.04 -0.05 7 1 -0.02 -0.06 0.03 0.21 0.53 -0.24 -0.18 -0.46 0.21 8 1 0.00 0.00 0.03 -0.03 -0.04 -0.37 0.03 0.04 0.39 9 6 0.00 0.00 0.02 0.01 0.03 -0.05 0.01 0.03 -0.06 10 1 0.01 0.05 -0.02 -0.15 -0.37 0.17 -0.16 -0.42 0.19 11 1 -0.01 -0.03 -0.24 0.02 0.05 0.46 0.01 0.06 0.49 12 6 -0.04 0.03 -0.05 -0.01 0.01 -0.01 -0.01 0.01 0.00 13 1 0.35 -0.49 -0.16 0.11 -0.15 -0.05 0.10 -0.14 -0.04 14 1 0.05 0.16 0.71 0.01 0.03 0.11 0.00 0.00 -0.01 15 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 16 1 0.01 0.02 -0.01 -0.03 -0.07 0.04 -0.03 -0.05 0.03 17 1 0.00 0.00 0.00 0.02 -0.04 -0.02 0.04 -0.07 -0.04 18 1 -0.02 0.00 0.00 0.04 0.01 0.01 0.12 0.01 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3116.0165 3132.1381 3132.3875 Red. masses -- 1.1001 1.1098 1.1031 Frc consts -- 6.2935 6.4148 6.3770 IR Inten -- 22.8716 19.6036 2.0218 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.04 -0.01 0.00 -0.07 0.03 0.01 0.14 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.04 0.04 -0.02 3 1 0.01 0.02 -0.01 0.01 0.03 -0.01 -0.15 -0.41 0.17 4 1 -0.01 0.00 0.00 -0.03 0.00 -0.01 -0.34 -0.03 -0.08 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 -0.01 -0.02 0.01 0.00 0.00 0.00 8 1 0.00 0.00 -0.04 0.00 0.01 0.04 0.00 0.00 0.00 9 6 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.00 10 1 0.03 0.08 -0.03 -0.01 -0.04 0.02 0.00 0.00 0.00 11 1 0.00 -0.02 -0.15 0.01 0.02 0.17 0.00 0.00 0.00 12 6 0.00 -0.01 0.00 0.03 -0.06 -0.07 0.00 0.00 0.00 13 1 -0.04 0.06 0.02 -0.41 0.56 0.16 0.00 0.00 0.00 14 1 0.00 0.01 0.03 0.06 0.13 0.65 0.00 0.00 0.00 15 6 -0.04 0.08 0.00 0.00 0.00 0.00 -0.07 -0.03 0.01 16 1 -0.21 -0.42 0.23 0.01 0.03 -0.01 0.18 0.42 -0.23 17 1 0.32 -0.56 -0.29 -0.02 0.03 0.02 0.00 -0.04 -0.01 18 1 0.41 0.04 0.08 0.00 0.00 0.00 0.59 0.03 0.11 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3135.1913 3138.4030 3896.6880 Red. masses -- 1.1027 1.1025 1.0663 Frc consts -- 6.3863 6.3981 9.5393 IR Inten -- 26.7582 41.5179 17.3312 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 0.00 0.76 0.01 -0.01 0.18 0.00 0.00 0.00 2 6 -0.02 0.03 -0.08 -0.07 -0.04 -0.01 0.00 0.00 0.00 3 1 -0.16 -0.40 0.15 0.15 0.41 -0.17 0.00 0.00 0.00 4 1 0.32 0.04 0.06 0.66 0.06 0.15 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.03 -0.07 0.03 0.02 0.04 -0.02 0.00 0.00 0.00 8 1 0.01 0.01 0.07 0.00 0.00 -0.02 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 -0.02 0.01 0.01 0.02 -0.01 0.00 0.00 0.00 11 1 0.00 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.03 0.04 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 14 1 0.01 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.02 0.02 0.00 -0.04 -0.02 0.01 0.00 0.00 0.00 16 1 -0.07 -0.17 0.09 0.12 0.29 -0.16 0.00 0.00 0.00 17 1 0.01 -0.02 -0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 18 1 -0.17 -0.01 -0.03 0.39 0.02 0.08 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.05 0.03 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.25 -0.80 -0.54 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Molecular mass: 133.08647 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 527.801432726.042692809.69771 X 0.99964 -0.02527 0.00884 Y 0.02413 0.99352 0.11105 Z -0.01159 -0.11080 0.99378 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.16410 0.03177 0.03083 Rotational constants (GHZ): 3.41936 0.66204 0.64233 Zero-point vibrational energy 500597.6 (Joules/Mol) 119.64569 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 47.62 83.16 124.30 186.87 270.87 (Kelvin) 328.07 359.43 387.65 395.97 490.75 507.54 526.93 622.61 682.81 737.63 849.16 1081.56 1124.58 1282.94 1296.01 1362.15 1379.12 1410.90 1463.89 1515.03 1540.92 1590.70 1648.56 1725.35 1785.83 1815.02 1836.36 1854.03 1906.50 1950.25 1973.40 2014.82 2038.23 2053.01 2059.70 2126.81 2141.40 2147.60 2155.63 2163.07 2166.62 2184.58 4378.77 4384.51 4395.53 4396.84 4419.79 4443.88 4471.45 4483.25 4506.44 4506.80 4510.84 4515.46 5606.46 Zero-point correction= 0.190668 (Hartree/Particle) Thermal correction to Energy= 0.201812 Thermal correction to Enthalpy= 0.202756 Thermal correction to Gibbs Free Energy= 0.152604 Sum of electronic and zero-point Energies= -461.854518 Sum of electronic and thermal Energies= -461.843373 Sum of electronic and thermal Enthalpies= -461.842429 Sum of electronic and thermal Free Energies= -461.892581 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.639 39.715 105.555 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.782 Vibrational 124.862 33.754 33.826 Vibration 1 0.594 1.983 5.634 Vibration 2 0.596 1.974 4.531 Vibration 3 0.601 1.959 3.740 Vibration 4 0.612 1.923 2.948 Vibration 5 0.633 1.856 2.245 Vibration 6 0.651 1.798 1.894 Vibration 7 0.663 1.763 1.732 Vibration 8 0.674 1.729 1.600 Vibration 9 0.677 1.719 1.563 Vibration 10 0.721 1.593 1.207 Vibration 11 0.729 1.570 1.154 Vibration 12 0.739 1.542 1.096 Vibration 13 0.794 1.399 0.850 Vibration 14 0.831 1.306 0.725 Vibration 15 0.868 1.222 0.627 Vibration 16 0.948 1.053 0.467 Q Log10(Q) Ln(Q) Total Bot 0.641678D-70 -70.192683 -161.624625 Total V=0 0.322188D+18 17.508110 40.313913 Vib (Bot) 0.738675D-84 -84.131547 -193.720045 Vib (Bot) 1 0.625375D+01 0.796141 1.833181 Vib (Bot) 2 0.357373D+01 0.553122 1.273611 Vib (Bot) 3 0.238143D+01 0.376839 0.867703 Vib (Bot) 4 0.156964D+01 0.195801 0.450848 Vib (Bot) 5 0.106376D+01 0.026843 0.061808 Vib (Bot) 6 0.864529D+00 -0.063220 -0.145570 Vib (Bot) 7 0.781316D+00 -0.107173 -0.246776 Vib (Bot) 8 0.717505D+00 -0.144175 -0.331976 Vib (Bot) 9 0.700341D+00 -0.154690 -0.356187 Vib (Bot) 10 0.544013D+00 -0.264391 -0.608783 Vib (Bot) 11 0.522081D+00 -0.282262 -0.649932 Vib (Bot) 12 0.498386D+00 -0.302434 -0.696381 Vib (Bot) 13 0.401783D+00 -0.396009 -0.911844 Vib (Bot) 14 0.354049D+00 -0.450937 -1.038320 Vib (Bot) 15 0.316955D+00 -0.499003 -1.148997 Vib (Bot) 16 0.255549D+00 -0.592525 -1.364340 Vib (V=0) 0.370891D+04 3.569246 8.218493 Vib (V=0) 1 0.677371D+01 0.830826 1.913048 Vib (V=0) 2 0.410854D+01 0.613688 1.413068 Vib (V=0) 3 0.293336D+01 0.467365 1.076148 Vib (V=0) 4 0.214735D+01 0.331904 0.764236 Vib (V=0) 5 0.167541D+01 0.224120 0.516056 Vib (V=0) 6 0.149870D+01 0.175716 0.404601 Vib (V=0) 7 0.142761D+01 0.154609 0.355999 Vib (V=0) 8 0.137454D+01 0.138156 0.318116 Vib (V=0) 9 0.136051D+01 0.133702 0.307860 Vib (V=0) 10 0.123888D+01 0.093031 0.214211 Vib (V=0) 11 0.122289D+01 0.087387 0.201216 Vib (V=0) 12 0.120597D+01 0.081335 0.187281 Vib (V=0) 13 0.114143D+01 0.057448 0.132280 Vib (V=0) 14 0.111266D+01 0.046362 0.106752 Vib (V=0) 15 0.109200D+01 0.038221 0.088008 Vib (V=0) 16 0.106152D+01 0.025928 0.059702 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.719744D+06 5.857178 13.486650 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000497 -0.000001099 -0.000003268 2 6 -0.000001693 -0.000003753 -0.000000808 3 1 0.000000183 0.000004594 -0.000000660 4 1 -0.000001601 0.000002668 -0.000000595 5 6 0.000019598 0.000036838 0.000017589 6 6 -0.000014065 -0.000011012 0.000002103 7 1 0.000002398 0.000006121 0.000000222 8 1 -0.000001561 0.000000750 -0.000003816 9 6 0.000006631 0.000000511 -0.000000938 10 1 -0.000002664 -0.000003874 0.000001976 11 1 -0.000003001 -0.000001276 0.000004464 12 6 -0.000016497 -0.000022456 -0.000019320 13 1 -0.000000244 -0.000002033 0.000005331 14 1 0.000002089 0.000002663 -0.000000810 15 6 -0.000000033 -0.000008996 -0.000010069 16 1 0.000001990 0.000005102 0.000003432 17 1 0.000002148 0.000000846 0.000003232 18 1 -0.000002382 0.000002567 0.000000939 19 8 -0.000004359 -0.000023642 -0.000014193 20 1 -0.000001069 -0.000003026 0.000004837 21 8 0.000060365 0.000024504 -0.000002190 22 8 -0.000046730 -0.000005996 0.000012543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060365 RMS 0.000013191 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000048834 RMS 0.000006481 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 --- 0.00127 0.00168 0.00203 0.00264 0.00306 Eigenvalues --- 0.00339 0.00421 0.03312 0.03705 0.03825 Eigenvalues --- 0.03932 0.04379 0.04465 0.04510 0.04561 Eigenvalues --- 0.04591 0.04639 0.05978 0.06609 0.06931 Eigenvalues --- 0.07376 0.07678 0.09194 0.10062 0.12110 Eigenvalues --- 0.12290 0.12580 0.12885 0.12976 0.13853 Eigenvalues --- 0.14415 0.15015 0.15971 0.18217 0.18740 Eigenvalues --- 0.19593 0.21017 0.22911 0.26876 0.27486 Eigenvalues --- 0.28351 0.29337 0.29766 0.32004 0.33247 Eigenvalues --- 0.33391 0.33586 0.33828 0.33938 0.34075 Eigenvalues --- 0.34113 0.34208 0.34299 0.34601 0.34655 Eigenvalues --- 0.34719 0.34883 0.37099 0.53904 0.54644 Angle between quadratic step and forces= 79.91 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00027762 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05927 0.00000 0.00000 0.00001 0.00001 2.05928 R2 2.05983 0.00000 0.00000 0.00001 0.00001 2.05984 R3 2.05859 0.00000 0.00000 0.00000 0.00000 2.05859 R4 2.87605 0.00000 0.00000 0.00000 0.00000 2.87605 R5 2.90443 -0.00001 0.00000 -0.00006 -0.00006 2.90437 R6 2.88481 0.00000 0.00000 -0.00004 -0.00004 2.88477 R7 2.70097 0.00003 0.00000 0.00013 0.00013 2.70111 R8 2.06330 0.00001 0.00000 0.00002 0.00002 2.06333 R9 2.06552 0.00000 0.00000 0.00001 0.00001 2.06553 R10 2.88078 0.00000 0.00000 0.00001 0.00001 2.88079 R11 2.06462 0.00000 0.00000 0.00000 0.00000 2.06462 R12 2.06314 0.00000 0.00000 0.00002 0.00002 2.06316 R13 2.85626 0.00000 0.00000 -0.00002 -0.00002 2.85624 R14 2.05890 0.00000 0.00000 0.00001 0.00001 2.05891 R15 2.06023 0.00000 0.00000 -0.00001 -0.00001 2.06022 R16 2.73728 0.00003 0.00000 0.00014 0.00014 2.73741 R17 2.06030 0.00001 0.00000 0.00002 0.00002 2.06031 R18 2.06333 0.00000 0.00000 0.00001 0.00001 2.06334 R19 2.05901 0.00000 0.00000 0.00001 0.00001 2.05901 R20 1.80921 0.00000 0.00000 0.00001 0.00001 1.80921 R21 2.45701 -0.00005 0.00000 -0.00011 -0.00011 2.45690 A1 1.89545 0.00000 0.00000 -0.00001 -0.00001 1.89544 A2 1.89090 0.00000 0.00000 0.00000 0.00000 1.89090 A3 1.92303 0.00000 0.00000 -0.00003 -0.00003 1.92301 A4 1.89856 0.00000 0.00000 -0.00001 -0.00001 1.89854 A5 1.93140 0.00000 0.00000 0.00002 0.00002 1.93142 A6 1.92367 0.00000 0.00000 0.00004 0.00004 1.92371 A7 1.90578 0.00000 0.00000 0.00003 0.00003 1.90581 A8 1.92413 0.00000 0.00000 0.00005 0.00005 1.92417 A9 1.83862 0.00000 0.00000 0.00000 0.00000 1.83862 A10 1.95329 0.00000 0.00000 0.00005 0.00005 1.95333 A11 1.92131 0.00000 0.00000 -0.00009 -0.00009 1.92122 A12 1.91728 0.00000 0.00000 -0.00003 -0.00003 1.91725 A13 1.89562 0.00000 0.00000 0.00003 0.00003 1.89564 A14 1.87641 0.00000 0.00000 -0.00002 -0.00002 1.87640 A15 2.01150 0.00000 0.00000 0.00000 0.00000 2.01150 A16 1.86685 0.00000 0.00000 -0.00002 -0.00002 1.86683 A17 1.91185 0.00000 0.00000 0.00001 0.00001 1.91187 A18 1.89615 0.00000 0.00000 -0.00001 -0.00001 1.89614 A19 1.91805 0.00000 0.00000 -0.00002 -0.00002 1.91803 A20 1.94176 0.00000 0.00000 0.00000 0.00000 1.94176 A21 1.97245 0.00000 0.00000 -0.00002 -0.00002 1.97243 A22 1.86999 0.00000 0.00000 -0.00003 -0.00003 1.86996 A23 1.86391 0.00000 0.00000 0.00005 0.00005 1.86395 A24 1.89329 0.00000 0.00000 0.00002 0.00002 1.89331 A25 1.96085 0.00000 0.00000 -0.00001 -0.00001 1.96084 A26 1.96177 0.00000 0.00000 0.00008 0.00008 1.96185 A27 1.88413 0.00000 0.00000 -0.00002 -0.00002 1.88411 A28 1.90994 0.00000 0.00000 0.00006 0.00006 1.91000 A29 1.86937 0.00000 0.00000 -0.00005 -0.00005 1.86931 A30 1.87318 0.00000 0.00000 -0.00006 -0.00006 1.87312 A31 1.93534 0.00000 0.00000 0.00000 0.00000 1.93535 A32 1.94769 0.00000 0.00000 0.00002 0.00002 1.94771 A33 1.91827 0.00000 0.00000 0.00001 0.00001 1.91827 A34 1.88034 0.00000 0.00000 -0.00003 -0.00003 1.88031 A35 1.89534 0.00000 0.00000 -0.00003 -0.00003 1.89531 A36 1.88521 0.00000 0.00000 0.00002 0.00002 1.88523 A37 1.90382 0.00000 0.00000 -0.00003 -0.00003 1.90380 A38 1.95080 0.00001 0.00000 0.00005 0.00005 1.95085 D1 1.05009 0.00000 0.00000 0.00010 0.00010 1.05019 D2 -3.08042 0.00000 0.00000 0.00021 0.00021 -3.08021 D3 -1.01291 0.00000 0.00000 0.00020 0.00020 -1.01271 D4 -1.04640 0.00000 0.00000 0.00012 0.00012 -1.04628 D5 1.10628 0.00000 0.00000 0.00023 0.00023 1.10651 D6 -3.10939 0.00000 0.00000 0.00021 0.00021 -3.10918 D7 3.13600 0.00000 0.00000 0.00010 0.00010 3.13610 D8 -0.99450 0.00000 0.00000 0.00021 0.00021 -0.99429 D9 1.07301 0.00000 0.00000 0.00020 0.00020 1.07321 D10 1.07896 0.00000 0.00000 0.00019 0.00019 1.07915 D11 -0.93528 0.00000 0.00000 0.00021 0.00021 -0.93506 D12 -3.05220 0.00000 0.00000 0.00023 0.00023 -3.05197 D13 -1.05631 0.00000 0.00000 0.00008 0.00008 -1.05623 D14 -3.07054 0.00000 0.00000 0.00010 0.00010 -3.07044 D15 1.09571 0.00000 0.00000 0.00012 0.00012 1.09583 D16 3.08941 0.00000 0.00000 0.00016 0.00016 3.08956 D17 1.07517 0.00000 0.00000 0.00018 0.00018 1.07535 D18 -1.04176 0.00000 0.00000 0.00020 0.00020 -1.04156 D19 -1.12703 0.00000 0.00000 0.00009 0.00009 -1.12693 D20 3.05979 0.00000 0.00000 0.00012 0.00012 3.05991 D21 0.96875 0.00000 0.00000 0.00007 0.00007 0.96882 D22 0.99773 0.00000 0.00000 0.00019 0.00019 0.99793 D23 -1.09863 0.00000 0.00000 0.00022 0.00022 -1.09842 D24 3.09352 0.00000 0.00000 0.00017 0.00017 3.09368 D25 3.13750 0.00000 0.00000 0.00008 0.00008 3.13758 D26 1.04114 0.00000 0.00000 0.00010 0.00010 1.04124 D27 -1.04990 0.00000 0.00000 0.00006 0.00006 -1.04985 D28 -2.83521 0.00000 0.00000 0.00075 0.00075 -2.83446 D29 1.39545 0.00000 0.00000 0.00076 0.00076 1.39621 D30 -0.76312 0.00000 0.00000 0.00079 0.00079 -0.76233 D31 1.00757 0.00000 0.00000 -0.00002 -0.00002 1.00756 D32 -1.06059 0.00000 0.00000 0.00003 0.00003 -1.06056 D33 3.08767 0.00000 0.00000 0.00002 0.00002 3.08769 D34 -3.13222 0.00000 0.00000 0.00003 0.00003 -3.13219 D35 1.08280 0.00000 0.00000 0.00008 0.00008 1.08288 D36 -1.05212 0.00000 0.00000 0.00007 0.00007 -1.05205 D37 -1.09863 0.00000 0.00000 0.00001 0.00001 -1.09862 D38 3.11639 0.00000 0.00000 0.00006 0.00006 3.11645 D39 0.98147 0.00000 0.00000 0.00005 0.00005 0.98151 D40 -3.05554 0.00000 0.00000 0.00012 0.00012 -3.05542 D41 -0.89215 0.00000 0.00000 0.00024 0.00024 -0.89191 D42 1.17036 0.00000 0.00000 0.00021 0.00021 1.17056 D43 -0.94443 0.00000 0.00000 0.00012 0.00012 -0.94431 D44 1.21896 0.00000 0.00000 0.00024 0.00024 1.21920 D45 -3.00172 0.00000 0.00000 0.00020 0.00020 -3.00151 D46 1.06585 0.00000 0.00000 0.00011 0.00011 1.06596 D47 -3.05395 0.00000 0.00000 0.00024 0.00024 -3.05371 D48 -0.99144 0.00000 0.00000 0.00020 0.00020 -0.99124 D49 -3.07990 0.00000 0.00000 0.00131 0.00131 -3.07859 D50 1.08807 0.00000 0.00000 0.00137 0.00137 1.08944 D51 -0.96143 0.00000 0.00000 0.00136 0.00136 -0.96007 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001259 0.001800 YES RMS Displacement 0.000278 0.001200 YES Predicted change in Energy=-1.726058D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(2,3) 1.09 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0894 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5219 -DE/DX = 0.0 ! ! R5 R(5,6) 1.537 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5266 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4293 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0919 -DE/DX = 0.0 ! ! R9 R(6,8) 1.093 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5244 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0925 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0918 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5115 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0895 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0902 -DE/DX = 0.0 ! ! R16 R(12,21) 1.4485 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0903 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0919 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0896 -DE/DX = 0.0 ! ! R20 R(19,20) 0.9574 -DE/DX = 0.0 ! ! R21 R(21,22) 1.3002 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.6011 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.3408 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.1816 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.7793 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.6613 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.2183 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.193 -DE/DX = 0.0 ! ! A8 A(2,5,15) 110.2444 -DE/DX = 0.0 ! ! A9 A(2,5,19) 105.3453 -DE/DX = 0.0 ! ! A10 A(6,5,15) 111.9151 -DE/DX = 0.0 ! ! A11 A(6,5,19) 110.0832 -DE/DX = 0.0 ! ! A12 A(15,5,19) 109.852 -DE/DX = 0.0 ! ! A13 A(5,6,7) 108.6108 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.5105 -DE/DX = 0.0 ! ! A15 A(5,6,9) 115.2507 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.9626 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.5411 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.6411 -DE/DX = 0.0 ! ! A19 A(6,9,10) 109.8964 -DE/DX = 0.0 ! ! A20 A(6,9,11) 111.2544 -DE/DX = 0.0 ! ! A21 A(6,9,12) 113.013 -DE/DX = 0.0 ! ! A22 A(10,9,11) 107.1426 -DE/DX = 0.0 ! ! A23 A(10,9,12) 106.7939 -DE/DX = 0.0 ! ! A24 A(11,9,12) 108.4776 -DE/DX = 0.0 ! ! A25 A(9,12,13) 112.3485 -DE/DX = 0.0 ! ! A26 A(9,12,14) 112.401 -DE/DX = 0.0 ! ! A27 A(9,12,21) 107.9526 -DE/DX = 0.0 ! ! A28 A(13,12,14) 109.4315 -DE/DX = 0.0 ! ! A29 A(13,12,21) 107.1069 -DE/DX = 0.0 ! ! A30 A(14,12,21) 107.325 -DE/DX = 0.0 ! ! A31 A(5,15,16) 110.8871 -DE/DX = 0.0 ! ! A32 A(5,15,17) 111.5943 -DE/DX = 0.0 ! ! A33 A(5,15,18) 109.9087 -DE/DX = 0.0 ! ! A34 A(16,15,17) 107.7355 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.5948 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.0143 -DE/DX = 0.0 ! ! A37 A(5,19,20) 109.081 -DE/DX = 0.0 ! ! A38 A(12,21,22) 111.7726 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 60.1655 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -176.4948 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -58.0352 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -59.9544 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 63.3853 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -178.155 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 179.6794 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -56.9809 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 61.4788 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 61.8198 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -53.5874 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) -174.8783 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -60.5221 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -175.9293 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 62.7798 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 177.0099 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 61.6027 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -59.6882 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -64.5739 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 175.3132 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 55.5056 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 57.1659 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -62.947 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 177.2454 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 179.7656 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 59.6527 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -60.155 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -162.4458 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 79.9534 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -43.7235 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 57.7297 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -60.7675 -DE/DX = 0.0 ! ! D33 D(5,6,9,12) 176.9103 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) -179.4628 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 62.0401 -DE/DX = 0.0 ! ! D36 D(7,6,9,12) -60.2822 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -62.9467 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 178.5561 -DE/DX = 0.0 ! ! D39 D(8,6,9,12) 56.2339 -DE/DX = 0.0 ! ! D40 D(6,9,12,13) -175.0695 -DE/DX = 0.0 ! ! D41 D(6,9,12,14) -51.1164 -DE/DX = 0.0 ! ! D42 D(6,9,12,21) 67.0566 -DE/DX = 0.0 ! ! D43 D(10,9,12,13) -54.1117 -DE/DX = 0.0 ! ! D44 D(10,9,12,14) 69.8414 -DE/DX = 0.0 ! ! D45 D(10,9,12,21) -171.9856 -DE/DX = 0.0 ! ! D46 D(11,9,12,13) 61.0685 -DE/DX = 0.0 ! ! D47 D(11,9,12,14) -174.9784 -DE/DX = 0.0 ! ! D48 D(11,9,12,21) -56.8054 -DE/DX = 0.0 ! ! D49 D(9,12,21,22) -176.4654 -DE/DX = 0.0 ! ! D50 D(13,12,21,22) 62.3416 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 1241 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 6 07:34:40 2018.