Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8254808/Gau-47138.inp" -scrdir="/scratch/8254808/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 47143. 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 30-Nov-2017 ****************************************** %mem=36gb %nprocshared=12 Will use up to 12 processors via shared memory. %chk=24-mhp-avtz-17ooh-p065.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 -1.31076 0.17887 2.04888 6 -1.19923 -0.72483 1.44222 1 -0.28226 -1.24293 1.74015 1 -2.04625 -1.38769 1.64873 6 -1.14865 -0.39035 -0.04647 6 -0.12892 0.70708 -0.40893 1 -0.53309 1.65746 -0.04215 1 -0.05903 0.78613 -1.50148 6 1.28152 0.5807 0.18 1 1.22874 0.47933 1.2708 6 2.15959 1.77616 -0.18568 1 1.7492 2.69653 0.24596 1 2.21523 1.89999 -1.27394 1 3.1718 1.64363 0.20837 6 -1.06024 -1.63768 -0.92093 1 -0.10497 -2.13969 -0.75002 1 -1.12658 -1.3738 -1.98205 1 -1.87572 -2.32957 -0.68392 8 -2.50239 0.15829 -0.43488 8 -2.8432 1.24883 0.22331 8 1.81544 -0.65209 -0.34105 8 3.01389 -0.97282 0.42684 1 3.67925 -0.99246 -0.28436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0941 estimate D2E/DX2 ! ! R2 R(2,3) 1.0945 estimate D2E/DX2 ! ! R3 R(2,4) 1.0952 estimate D2E/DX2 ! ! R4 R(2,5) 1.5266 estimate D2E/DX2 ! ! R5 R(5,6) 1.5413 estimate D2E/DX2 ! ! R6 R(5,15) 1.5259 estimate D2E/DX2 ! ! R7 R(5,19) 1.5114 estimate D2E/DX2 ! ! R8 R(6,7) 1.0959 estimate D2E/DX2 ! ! R9 R(6,8) 1.0976 estimate D2E/DX2 ! ! R10 R(6,9) 1.5337 estimate D2E/DX2 ! ! R11 R(9,10) 1.0968 estimate D2E/DX2 ! ! R12 R(9,11) 1.5277 estimate D2E/DX2 ! ! R13 R(9,21) 1.441 estimate D2E/DX2 ! ! R14 R(11,12) 1.0963 estimate D2E/DX2 ! ! R15 R(11,13) 1.0967 estimate D2E/DX2 ! ! R16 R(11,14) 1.0943 estimate D2E/DX2 ! ! R17 R(15,16) 1.0926 estimate D2E/DX2 ! ! R18 R(15,17) 1.0954 estimate D2E/DX2 ! ! R19 R(15,18) 1.0954 estimate D2E/DX2 ! ! R20 R(19,20) 1.3186 estimate D2E/DX2 ! ! R21 R(21,22) 1.459 estimate D2E/DX2 ! ! R22 R(22,23) 0.9741 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.9914 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.4526 estimate D2E/DX2 ! ! A3 A(1,2,5) 111.2905 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.0656 estimate D2E/DX2 ! ! A5 A(3,2,5) 109.9608 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.0049 estimate D2E/DX2 ! ! A7 A(2,5,6) 114.0316 estimate D2E/DX2 ! ! A8 A(2,5,15) 112.4363 estimate D2E/DX2 ! ! A9 A(2,5,19) 107.4842 estimate D2E/DX2 ! ! A10 A(6,5,15) 114.1379 estimate D2E/DX2 ! ! A11 A(6,5,19) 105.8837 estimate D2E/DX2 ! ! A12 A(15,5,19) 101.616 estimate D2E/DX2 ! ! A13 A(5,6,7) 107.1428 estimate D2E/DX2 ! ! A14 A(5,6,8) 109.116 estimate D2E/DX2 ! ! A15 A(5,6,9) 117.3532 estimate D2E/DX2 ! ! A16 A(7,6,8) 107.1065 estimate D2E/DX2 ! ! A17 A(7,6,9) 106.3855 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.244 estimate D2E/DX2 ! ! A19 A(6,9,10) 110.1984 estimate D2E/DX2 ! ! A20 A(6,9,11) 111.8511 estimate D2E/DX2 ! ! A21 A(6,9,21) 105.8076 estimate D2E/DX2 ! ! A22 A(10,9,11) 109.7577 estimate D2E/DX2 ! ! A23 A(10,9,21) 107.3607 estimate D2E/DX2 ! ! A24 A(11,9,21) 111.7123 estimate D2E/DX2 ! ! A25 A(9,11,12) 110.3374 estimate D2E/DX2 ! ! A26 A(9,11,13) 110.7959 estimate D2E/DX2 ! ! A27 A(9,11,14) 110.531 estimate D2E/DX2 ! ! A28 A(12,11,13) 108.3545 estimate D2E/DX2 ! ! A29 A(12,11,14) 107.8288 estimate D2E/DX2 ! ! A30 A(13,11,14) 108.91 estimate D2E/DX2 ! ! A31 A(5,15,16) 109.6703 estimate D2E/DX2 ! ! A32 A(5,15,17) 110.7754 estimate D2E/DX2 ! ! A33 A(5,15,18) 110.4382 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.3699 estimate D2E/DX2 ! ! A35 A(16,15,18) 109.0762 estimate D2E/DX2 ! ! A36 A(17,15,18) 108.4607 estimate D2E/DX2 ! ! A37 A(5,19,20) 113.7933 estimate D2E/DX2 ! ! A38 A(9,21,22) 107.5847 estimate D2E/DX2 ! ! A39 A(21,22,23) 100.4416 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 50.7757 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -177.2709 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -66.2653 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -70.0961 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 61.8573 estimate D2E/DX2 ! ! D6 D(3,2,5,19) 172.8629 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 171.0003 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -57.0463 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 53.9593 estimate D2E/DX2 ! ! D10 D(2,5,6,7) -72.075 estimate D2E/DX2 ! ! D11 D(2,5,6,8) 172.286 estimate D2E/DX2 ! ! D12 D(2,5,6,9) 47.3935 estimate D2E/DX2 ! ! D13 D(15,5,6,7) 156.7982 estimate D2E/DX2 ! ! D14 D(15,5,6,8) 41.1593 estimate D2E/DX2 ! ! D15 D(15,5,6,9) -83.7332 estimate D2E/DX2 ! ! D16 D(19,5,6,7) 45.8874 estimate D2E/DX2 ! ! D17 D(19,5,6,8) -69.7515 estimate D2E/DX2 ! ! D18 D(19,5,6,9) 165.356 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -66.094 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 174.3306 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 54.1449 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 65.8065 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -53.7689 estimate D2E/DX2 ! ! D24 D(6,5,15,18) -173.9546 estimate D2E/DX2 ! ! D25 D(19,5,15,16) 179.2782 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 59.7028 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -60.4829 estimate D2E/DX2 ! ! D28 D(2,5,19,20) 60.0786 estimate D2E/DX2 ! ! D29 D(6,5,19,20) -62.1669 estimate D2E/DX2 ! ! D30 D(15,5,19,20) 178.3247 estimate D2E/DX2 ! ! D31 D(5,6,9,10) -53.9819 estimate D2E/DX2 ! ! D32 D(5,6,9,11) -176.3669 estimate D2E/DX2 ! ! D33 D(5,6,9,21) 61.7775 estimate D2E/DX2 ! ! D34 D(7,6,9,10) 65.8871 estimate D2E/DX2 ! ! D35 D(7,6,9,11) -56.4978 estimate D2E/DX2 ! ! D36 D(7,6,9,21) -178.3535 estimate D2E/DX2 ! ! D37 D(8,6,9,10) -178.8104 estimate D2E/DX2 ! ! D38 D(8,6,9,11) 58.8046 estimate D2E/DX2 ! ! D39 D(8,6,9,21) -63.0511 estimate D2E/DX2 ! ! D40 D(6,9,11,12) 63.2576 estimate D2E/DX2 ! ! D41 D(6,9,11,13) -56.7425 estimate D2E/DX2 ! ! D42 D(6,9,11,14) -177.567 estimate D2E/DX2 ! ! D43 D(10,9,11,12) -59.3787 estimate D2E/DX2 ! ! D44 D(10,9,11,13) -179.3788 estimate D2E/DX2 ! ! D45 D(10,9,11,14) 59.7967 estimate D2E/DX2 ! ! D46 D(21,9,11,12) -178.3448 estimate D2E/DX2 ! ! D47 D(21,9,11,13) 61.6551 estimate D2E/DX2 ! ! D48 D(21,9,11,14) -59.1694 estimate D2E/DX2 ! ! D49 D(6,9,21,22) -166.8881 estimate D2E/DX2 ! ! D50 D(10,9,21,22) -49.2116 estimate D2E/DX2 ! ! D51 D(11,9,21,22) 71.1671 estimate D2E/DX2 ! ! D52 D(9,21,22,23) -120.7689 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 123 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.310756 0.178869 2.048881 2 6 0 -1.199234 -0.724828 1.442220 3 1 0 -0.282260 -1.242926 1.740148 4 1 0 -2.046246 -1.387689 1.648725 5 6 0 -1.148650 -0.390346 -0.046471 6 6 0 -0.128921 0.707079 -0.408927 7 1 0 -0.533090 1.657460 -0.042151 8 1 0 -0.059025 0.786126 -1.501480 9 6 0 1.281515 0.580704 0.179998 10 1 0 1.228740 0.479333 1.270804 11 6 0 2.159595 1.776155 -0.185677 12 1 0 1.749202 2.696528 0.245962 13 1 0 2.215229 1.899991 -1.273940 14 1 0 3.171805 1.643633 0.208368 15 6 0 -1.060238 -1.637677 -0.920930 16 1 0 -0.104971 -2.139694 -0.750018 17 1 0 -1.126576 -1.373802 -1.982051 18 1 0 -1.875720 -2.329570 -0.683921 19 8 0 -2.502386 0.158294 -0.434879 20 8 0 -2.843198 1.248828 0.223312 21 8 0 1.815444 -0.652091 -0.341052 22 8 0 3.013893 -0.972821 0.426837 23 1 0 3.679251 -0.992464 -0.284357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.094140 0.000000 3 H 1.781747 1.094545 0.000000 4 H 1.776281 1.095198 1.772276 0.000000 5 C 2.177334 1.526643 2.160910 2.161958 0.000000 6 C 2.777870 2.573455 2.905952 3.506868 1.541286 7 H 2.676455 2.884857 3.413465 3.797583 2.138327 8 H 3.813221 3.499775 3.830801 4.312576 2.165276 9 C 3.220879 3.074367 2.864452 4.135907 2.626771 10 H 2.672961 2.715593 2.338714 3.788684 2.853689 11 C 4.425823 4.492961 4.334317 5.573512 3.956967 12 H 4.353443 4.672257 4.677470 5.749261 4.244038 13 H 5.141592 5.091734 5.019971 6.124621 4.250648 14 H 5.062250 5.122302 4.754907 6.204160 4.782086 15 C 3.490326 2.537142 2.800431 2.763663 1.525887 16 H 3.829293 2.829340 2.652650 3.176166 2.155102 17 H 4.323554 3.485983 3.819000 3.745467 2.171208 18 H 3.752287 2.748328 3.097744 2.521400 2.166925 19 O 2.754899 2.449818 3.409270 2.634299 1.511446 20 O 2.612641 2.843180 3.881756 3.101315 2.373008 21 O 4.021865 3.503375 3.013443 4.406015 2.990174 22 O 4.760253 4.340846 3.558422 5.222081 4.229665 23 H 5.631713 5.181922 4.455886 6.055933 4.871115 6 7 8 9 10 6 C 0.000000 7 H 1.095948 0.000000 8 H 1.097637 1.764540 0.000000 9 C 1.533667 2.121684 2.160235 0.000000 10 H 2.171775 2.493166 3.072136 1.096777 0.000000 11 C 2.535758 2.699119 2.762928 1.527693 2.160920 12 H 2.813207 2.524189 3.157986 2.167901 2.497426 13 H 2.768813 3.021487 2.542578 2.174000 3.076874 14 H 3.486112 3.713381 3.754619 2.168829 2.501972 15 C 2.574370 3.450806 2.685942 3.408381 3.811148 16 H 2.867234 3.886224 3.021130 3.191839 3.566765 17 H 2.792866 3.647463 2.456807 3.780668 4.422973 18 H 3.513996 4.255694 3.698154 4.379975 4.620450 19 O 2.436221 2.505965 2.738946 3.856736 4.115060 20 O 2.839105 2.360943 3.307661 4.178699 4.274347 21 O 2.373290 3.307413 2.632241 1.440957 2.054853 22 O 3.660307 4.440655 4.031765 2.339979 2.451082 23 H 4.172066 4.982427 4.315029 2.905103 3.254184 11 12 13 14 15 11 C 0.000000 12 H 1.096276 0.000000 13 H 1.096698 1.778132 0.000000 14 H 1.094259 1.770254 1.782693 0.000000 15 C 4.749965 5.295274 4.834087 5.472887 0.000000 16 H 4.558576 5.274370 4.687950 5.096011 1.092596 17 H 4.893680 5.459096 4.731469 5.690249 1.095449 18 H 5.778321 6.266291 5.913812 6.485370 1.095400 19 O 4.941016 4.998217 5.098375 5.900546 2.354049 20 O 5.047106 4.815235 5.315398 6.027964 3.580523 21 O 2.457430 3.400327 2.746494 2.722485 3.094703 22 O 2.943105 3.885393 3.432718 2.630303 4.342471 23 H 3.159801 4.197021 3.389533 2.729338 4.825379 16 17 18 19 20 16 H 0.000000 17 H 1.774309 0.000000 18 H 1.782126 1.777597 0.000000 19 O 3.335815 2.575638 2.577634 0.000000 20 O 4.464005 3.832572 3.816283 1.318572 0.000000 21 O 2.463374 3.445174 4.068929 4.394222 5.063096 22 O 3.531840 4.806975 5.194503 5.696605 6.267588 23 H 3.981622 5.111121 5.727583 6.289637 6.915451 21 22 23 21 O 0.000000 22 O 1.459041 0.000000 23 H 1.895480 0.974107 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.310756 0.178869 2.048881 2 6 0 -1.199234 -0.724828 1.442220 3 1 0 -0.282260 -1.242926 1.740148 4 1 0 -2.046246 -1.387689 1.648725 5 6 0 -1.148650 -0.390346 -0.046471 6 6 0 -0.128921 0.707079 -0.408927 7 1 0 -0.533090 1.657460 -0.042151 8 1 0 -0.059025 0.786126 -1.501480 9 6 0 1.281515 0.580704 0.179998 10 1 0 1.228740 0.479333 1.270804 11 6 0 2.159595 1.776155 -0.185677 12 1 0 1.749202 2.696528 0.245962 13 1 0 2.215229 1.899991 -1.273940 14 1 0 3.171805 1.643633 0.208368 15 6 0 -1.060238 -1.637677 -0.920930 16 1 0 -0.104971 -2.139694 -0.750018 17 1 0 -1.126576 -1.373802 -1.982051 18 1 0 -1.875720 -2.329570 -0.683921 19 8 0 -2.502386 0.158294 -0.434879 20 8 0 -2.843198 1.248828 0.223312 21 8 0 1.815444 -0.652091 -0.341052 22 8 0 3.013893 -0.972821 0.426837 23 1 0 3.679251 -0.992464 -0.284357 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1436905 0.7629226 0.6618217 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 594.4879056191 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 594.4723005257 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.67D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.184071357 A.U. after 20 cycles NFock= 20 Conv=0.27D-08 -V/T= 2.0065 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.36364 -19.32225 -19.32013 -19.31914 -10.36854 Alpha occ. eigenvalues -- -10.35735 -10.30262 -10.28817 -10.28739 -10.28380 Alpha occ. eigenvalues -- -1.28508 -1.22807 -1.03042 -0.98594 -0.89188 Alpha occ. eigenvalues -- -0.85917 -0.80225 -0.79915 -0.70704 -0.66152 Alpha occ. eigenvalues -- -0.63702 -0.60384 -0.59139 -0.57738 -0.56875 Alpha occ. eigenvalues -- -0.54969 -0.53832 -0.51622 -0.51054 -0.48659 Alpha occ. eigenvalues -- -0.48113 -0.47548 -0.46841 -0.46088 -0.44174 Alpha occ. eigenvalues -- -0.43462 -0.42920 -0.40843 -0.36365 -0.36244 Alpha occ. eigenvalues -- -0.35796 Alpha virt. eigenvalues -- 0.02623 0.03616 0.03757 0.03837 0.05039 Alpha virt. eigenvalues -- 0.05338 0.05783 0.06078 0.06611 0.07400 Alpha virt. eigenvalues -- 0.07760 0.07943 0.08312 0.09412 0.10077 Alpha virt. eigenvalues -- 0.10870 0.10965 0.11559 0.11779 0.12392 Alpha virt. eigenvalues -- 0.12736 0.12982 0.13468 0.13927 0.14101 Alpha virt. eigenvalues -- 0.14559 0.14718 0.14966 0.15371 0.15987 Alpha virt. eigenvalues -- 0.16414 0.17305 0.17423 0.17633 0.17961 Alpha virt. eigenvalues -- 0.18553 0.19019 0.19875 0.20116 0.20535 Alpha virt. eigenvalues -- 0.21391 0.21715 0.22141 0.22520 0.23168 Alpha virt. eigenvalues -- 0.23246 0.23716 0.24500 0.24821 0.25171 Alpha virt. eigenvalues -- 0.25761 0.25994 0.26561 0.27035 0.27349 Alpha virt. eigenvalues -- 0.27927 0.28335 0.29011 0.29507 0.29519 Alpha virt. eigenvalues -- 0.29790 0.30079 0.30901 0.31380 0.31955 Alpha virt. eigenvalues -- 0.32583 0.32774 0.33556 0.34047 0.34258 Alpha virt. eigenvalues -- 0.34715 0.35041 0.35292 0.35850 0.36498 Alpha virt. eigenvalues -- 0.36842 0.37114 0.37747 0.38342 0.38743 Alpha virt. eigenvalues -- 0.39117 0.39911 0.40172 0.40394 0.40727 Alpha virt. eigenvalues -- 0.41259 0.41322 0.42003 0.42229 0.42451 Alpha virt. eigenvalues -- 0.43107 0.43404 0.43609 0.44055 0.44765 Alpha virt. eigenvalues -- 0.45050 0.45185 0.45763 0.46267 0.47083 Alpha virt. eigenvalues -- 0.47574 0.47872 0.48147 0.48612 0.48839 Alpha virt. eigenvalues -- 0.49568 0.50107 0.50771 0.51076 0.51412 Alpha virt. eigenvalues -- 0.51897 0.52662 0.52891 0.53401 0.53578 Alpha virt. eigenvalues -- 0.54653 0.55168 0.55428 0.56360 0.56697 Alpha virt. eigenvalues -- 0.56731 0.57414 0.57676 0.58667 0.58938 Alpha virt. eigenvalues -- 0.59831 0.59913 0.60705 0.61267 0.61870 Alpha virt. eigenvalues -- 0.62487 0.62938 0.63405 0.64168 0.64293 Alpha virt. eigenvalues -- 0.65610 0.65964 0.66744 0.67368 0.67948 Alpha virt. eigenvalues -- 0.68649 0.69198 0.70183 0.70526 0.71316 Alpha virt. eigenvalues -- 0.71556 0.72751 0.72982 0.73345 0.74188 Alpha virt. eigenvalues -- 0.74366 0.75571 0.75950 0.76461 0.76591 Alpha virt. eigenvalues -- 0.76744 0.77967 0.79252 0.79764 0.80116 Alpha virt. eigenvalues -- 0.80754 0.81088 0.82116 0.82481 0.83138 Alpha virt. eigenvalues -- 0.83981 0.84470 0.84614 0.85636 0.85737 Alpha virt. eigenvalues -- 0.86361 0.87068 0.87945 0.88679 0.89039 Alpha virt. eigenvalues -- 0.89428 0.89867 0.90969 0.91077 0.91403 Alpha virt. eigenvalues -- 0.91866 0.92480 0.92750 0.93394 0.93594 Alpha virt. eigenvalues -- 0.94238 0.94644 0.94913 0.96002 0.96309 Alpha virt. eigenvalues -- 0.97070 0.97712 0.98108 0.98474 0.99211 Alpha virt. eigenvalues -- 0.99703 1.00155 1.00675 1.01086 1.02144 Alpha virt. eigenvalues -- 1.02545 1.03188 1.03732 1.04154 1.04346 Alpha virt. eigenvalues -- 1.04789 1.05270 1.06814 1.06973 1.07505 Alpha virt. eigenvalues -- 1.08077 1.08833 1.09266 1.09784 1.10843 Alpha virt. eigenvalues -- 1.11380 1.11922 1.12728 1.12806 1.13494 Alpha virt. eigenvalues -- 1.14564 1.15101 1.15867 1.16778 1.16999 Alpha virt. eigenvalues -- 1.17702 1.18375 1.18892 1.19643 1.20621 Alpha virt. eigenvalues -- 1.21266 1.21820 1.21947 1.23093 1.23299 Alpha virt. eigenvalues -- 1.24859 1.24921 1.25581 1.26909 1.27142 Alpha virt. eigenvalues -- 1.28038 1.29178 1.30099 1.30828 1.31170 Alpha virt. eigenvalues -- 1.31632 1.32546 1.33356 1.34627 1.35080 Alpha virt. eigenvalues -- 1.35353 1.36608 1.36696 1.37313 1.38066 Alpha virt. eigenvalues -- 1.39176 1.39586 1.40288 1.40884 1.41776 Alpha virt. eigenvalues -- 1.42542 1.43057 1.43454 1.44162 1.44739 Alpha virt. eigenvalues -- 1.45227 1.45825 1.46886 1.47252 1.48161 Alpha virt. eigenvalues -- 1.48536 1.49277 1.50035 1.51153 1.51911 Alpha virt. eigenvalues -- 1.52107 1.52630 1.53685 1.53758 1.55432 Alpha virt. eigenvalues -- 1.55726 1.56658 1.57354 1.57803 1.57934 Alpha virt. eigenvalues -- 1.58296 1.59852 1.60021 1.60970 1.61891 Alpha virt. eigenvalues -- 1.63152 1.63363 1.63810 1.64054 1.64829 Alpha virt. eigenvalues -- 1.65334 1.65922 1.66477 1.66995 1.67108 Alpha virt. eigenvalues -- 1.68060 1.69331 1.69902 1.70638 1.71126 Alpha virt. eigenvalues -- 1.71885 1.72443 1.73506 1.74131 1.74996 Alpha virt. eigenvalues -- 1.75435 1.76357 1.76814 1.77922 1.77952 Alpha virt. eigenvalues -- 1.78266 1.78926 1.80097 1.80452 1.81658 Alpha virt. eigenvalues -- 1.82227 1.82970 1.84149 1.84972 1.85777 Alpha virt. eigenvalues -- 1.86410 1.86647 1.88119 1.89303 1.89560 Alpha virt. eigenvalues -- 1.89865 1.91077 1.92495 1.93563 1.93863 Alpha virt. eigenvalues -- 1.94407 1.95095 1.97186 1.97968 1.98095 Alpha virt. eigenvalues -- 2.00004 2.00155 2.00904 2.02171 2.02585 Alpha virt. eigenvalues -- 2.03644 2.03952 2.04357 2.05162 2.06240 Alpha virt. eigenvalues -- 2.07723 2.08541 2.09592 2.10509 2.10902 Alpha virt. eigenvalues -- 2.12040 2.12512 2.13482 2.14897 2.16207 Alpha virt. eigenvalues -- 2.16843 2.17514 2.17837 2.18447 2.19522 Alpha virt. eigenvalues -- 2.19927 2.20623 2.21164 2.21362 2.21750 Alpha virt. eigenvalues -- 2.22441 2.26222 2.27206 2.27966 2.28562 Alpha virt. eigenvalues -- 2.29034 2.29627 2.31116 2.31956 2.32906 Alpha virt. eigenvalues -- 2.33911 2.34399 2.34814 2.36624 2.37755 Alpha virt. eigenvalues -- 2.39212 2.40237 2.40701 2.41026 2.42271 Alpha virt. eigenvalues -- 2.43604 2.44957 2.46134 2.48030 2.50446 Alpha virt. eigenvalues -- 2.51004 2.52017 2.53570 2.54217 2.56579 Alpha virt. eigenvalues -- 2.57530 2.58650 2.60258 2.60972 2.62523 Alpha virt. eigenvalues -- 2.62956 2.65400 2.66139 2.68216 2.68443 Alpha virt. eigenvalues -- 2.71109 2.72362 2.75504 2.76001 2.76269 Alpha virt. eigenvalues -- 2.78449 2.79068 2.81524 2.83438 2.85203 Alpha virt. eigenvalues -- 2.86953 2.88610 2.91259 2.92739 2.94515 Alpha virt. eigenvalues -- 2.95557 2.97741 2.99380 3.01557 3.02290 Alpha virt. eigenvalues -- 3.04917 3.06399 3.08959 3.11548 3.12919 Alpha virt. eigenvalues -- 3.16266 3.17348 3.18405 3.22774 3.23387 Alpha virt. eigenvalues -- 3.25187 3.26220 3.29080 3.30597 3.31346 Alpha virt. eigenvalues -- 3.32535 3.33135 3.34255 3.34965 3.36197 Alpha virt. eigenvalues -- 3.37938 3.39610 3.41166 3.42007 3.43035 Alpha virt. eigenvalues -- 3.45755 3.46220 3.47385 3.47998 3.49430 Alpha virt. eigenvalues -- 3.50745 3.51822 3.52059 3.53271 3.54280 Alpha virt. eigenvalues -- 3.55220 3.56654 3.57498 3.58365 3.58897 Alpha virt. eigenvalues -- 3.61446 3.61578 3.62046 3.63026 3.63383 Alpha virt. eigenvalues -- 3.64283 3.66314 3.67366 3.67767 3.69349 Alpha virt. eigenvalues -- 3.70162 3.71341 3.72059 3.73910 3.74142 Alpha virt. eigenvalues -- 3.74942 3.75948 3.77584 3.77925 3.78672 Alpha virt. eigenvalues -- 3.78962 3.80938 3.82342 3.83562 3.83964 Alpha virt. eigenvalues -- 3.86401 3.86986 3.88052 3.89536 3.90345 Alpha virt. eigenvalues -- 3.92364 3.93131 3.93539 3.95038 3.95511 Alpha virt. eigenvalues -- 3.97680 3.98423 4.00195 4.00586 4.02148 Alpha virt. eigenvalues -- 4.03875 4.04276 4.05121 4.06046 4.06631 Alpha virt. eigenvalues -- 4.07144 4.08578 4.09641 4.10556 4.12661 Alpha virt. eigenvalues -- 4.13821 4.14204 4.15199 4.16126 4.18030 Alpha virt. eigenvalues -- 4.18778 4.19580 4.20722 4.21815 4.22432 Alpha virt. eigenvalues -- 4.23079 4.26707 4.27403 4.28630 4.29272 Alpha virt. eigenvalues -- 4.31718 4.33460 4.34808 4.36808 4.37233 Alpha virt. eigenvalues -- 4.37611 4.40884 4.42512 4.43475 4.46165 Alpha virt. eigenvalues -- 4.47824 4.48658 4.49055 4.50193 4.50709 Alpha virt. eigenvalues -- 4.51927 4.52768 4.54125 4.55119 4.56408 Alpha virt. eigenvalues -- 4.57842 4.59027 4.61004 4.61348 4.61874 Alpha virt. eigenvalues -- 4.62804 4.63024 4.65769 4.66835 4.67678 Alpha virt. eigenvalues -- 4.68909 4.69958 4.71306 4.72744 4.73623 Alpha virt. eigenvalues -- 4.75543 4.77188 4.78977 4.80558 4.81848 Alpha virt. eigenvalues -- 4.83453 4.84215 4.86188 4.88577 4.89606 Alpha virt. eigenvalues -- 4.90876 4.92552 4.92803 4.93509 4.95782 Alpha virt. eigenvalues -- 4.99558 5.00107 5.01003 5.02322 5.03276 Alpha virt. eigenvalues -- 5.03954 5.06026 5.08992 5.09781 5.10790 Alpha virt. eigenvalues -- 5.11808 5.12117 5.14316 5.15275 5.16440 Alpha virt. eigenvalues -- 5.17782 5.19011 5.20925 5.21648 5.23301 Alpha virt. eigenvalues -- 5.24124 5.26215 5.27454 5.27912 5.29253 Alpha virt. eigenvalues -- 5.29763 5.32005 5.32646 5.34433 5.36701 Alpha virt. eigenvalues -- 5.39477 5.40262 5.43269 5.44973 5.46359 Alpha virt. eigenvalues -- 5.49033 5.49633 5.51202 5.53088 5.53765 Alpha virt. eigenvalues -- 5.58377 5.58786 5.60770 5.61982 5.63924 Alpha virt. eigenvalues -- 5.66168 5.72882 5.77452 5.78707 5.82033 Alpha virt. eigenvalues -- 5.82504 5.85099 5.86986 5.87352 5.91140 Alpha virt. eigenvalues -- 5.93092 5.94248 5.95800 5.96703 5.99071 Alpha virt. eigenvalues -- 6.02352 6.02750 6.04748 6.08165 6.09454 Alpha virt. eigenvalues -- 6.12669 6.18670 6.25463 6.27767 6.29554 Alpha virt. eigenvalues -- 6.32813 6.34311 6.35546 6.37255 6.44246 Alpha virt. eigenvalues -- 6.46441 6.50153 6.53592 6.55959 6.57424 Alpha virt. eigenvalues -- 6.59320 6.59810 6.63269 6.64363 6.66414 Alpha virt. eigenvalues -- 6.66670 6.69401 6.71485 6.72806 6.74292 Alpha virt. eigenvalues -- 6.74393 6.78785 6.81087 6.81692 6.84339 Alpha virt. eigenvalues -- 6.85418 6.89805 6.90321 6.93894 6.98084 Alpha virt. eigenvalues -- 6.98769 7.02571 7.05048 7.07291 7.12591 Alpha virt. eigenvalues -- 7.16217 7.17291 7.18651 7.23019 7.26879 Alpha virt. eigenvalues -- 7.33606 7.34619 7.39342 7.46624 7.49170 Alpha virt. eigenvalues -- 7.54067 7.71075 7.81591 7.86186 7.97796 Alpha virt. eigenvalues -- 8.12628 8.33173 8.37872 13.52937 14.95531 Alpha virt. eigenvalues -- 15.41637 15.72550 17.37931 17.50395 17.84031 Alpha virt. eigenvalues -- 17.93975 18.44965 19.64938 Beta occ. eigenvalues -- -19.35465 -19.32225 -19.32014 -19.30230 -10.36889 Beta occ. eigenvalues -- -10.35736 -10.30244 -10.28816 -10.28723 -10.28380 Beta occ. eigenvalues -- -1.25596 -1.22807 -1.03022 -0.96363 -0.88142 Beta occ. eigenvalues -- -0.84882 -0.80128 -0.79818 -0.70483 -0.65552 Beta occ. eigenvalues -- -0.63602 -0.59604 -0.57760 -0.56795 -0.55548 Beta occ. eigenvalues -- -0.54805 -0.51368 -0.50959 -0.50208 -0.48190 Beta occ. eigenvalues -- -0.47690 -0.46886 -0.46788 -0.45865 -0.43966 Beta occ. eigenvalues -- -0.42952 -0.41859 -0.40816 -0.36033 -0.34291 Beta virt. eigenvalues -- -0.02955 0.02624 0.03619 0.03771 0.03850 Beta virt. eigenvalues -- 0.05051 0.05339 0.05804 0.06105 0.06657 Beta virt. eigenvalues -- 0.07415 0.07788 0.07976 0.08329 0.09453 Beta virt. eigenvalues -- 0.10092 0.10875 0.10969 0.11594 0.11794 Beta virt. eigenvalues -- 0.12428 0.12906 0.13015 0.13485 0.13927 Beta virt. eigenvalues -- 0.14213 0.14588 0.14838 0.14968 0.15399 Beta virt. eigenvalues -- 0.16011 0.16572 0.17401 0.17435 0.17716 Beta virt. eigenvalues -- 0.17982 0.18602 0.19024 0.19917 0.20188 Beta virt. eigenvalues -- 0.20617 0.21457 0.21947 0.22495 0.22722 Beta virt. eigenvalues -- 0.23264 0.23265 0.23771 0.24525 0.24983 Beta virt. eigenvalues -- 0.25379 0.25912 0.26036 0.26714 0.27035 Beta virt. eigenvalues -- 0.27508 0.28030 0.28365 0.29057 0.29557 Beta virt. eigenvalues -- 0.29689 0.29881 0.30189 0.31039 0.31500 Beta virt. eigenvalues -- 0.32013 0.32600 0.32809 0.33569 0.34074 Beta virt. eigenvalues -- 0.34273 0.34781 0.35047 0.35325 0.35841 Beta virt. eigenvalues -- 0.36503 0.36852 0.37147 0.37804 0.38347 Beta virt. eigenvalues -- 0.38753 0.39122 0.39943 0.40195 0.40410 Beta virt. eigenvalues -- 0.40741 0.41263 0.41360 0.42012 0.42240 Beta virt. eigenvalues -- 0.42457 0.43117 0.43448 0.43629 0.44061 Beta virt. eigenvalues -- 0.44817 0.45055 0.45289 0.45775 0.46276 Beta virt. eigenvalues -- 0.47109 0.47614 0.47903 0.48157 0.48613 Beta virt. eigenvalues -- 0.48855 0.49593 0.50114 0.50819 0.51093 Beta virt. eigenvalues -- 0.51426 0.51940 0.52659 0.52931 0.53423 Beta virt. eigenvalues -- 0.53588 0.54667 0.55217 0.55450 0.56398 Beta virt. eigenvalues -- 0.56713 0.56754 0.57428 0.57678 0.58679 Beta virt. eigenvalues -- 0.58956 0.59881 0.59987 0.60705 0.61324 Beta virt. eigenvalues -- 0.61888 0.62514 0.62956 0.63521 0.64183 Beta virt. eigenvalues -- 0.64332 0.65683 0.65991 0.66766 0.67379 Beta virt. eigenvalues -- 0.68074 0.68730 0.69222 0.70260 0.70605 Beta virt. eigenvalues -- 0.71385 0.71586 0.72882 0.73021 0.73374 Beta virt. eigenvalues -- 0.74212 0.74414 0.75671 0.75959 0.76495 Beta virt. eigenvalues -- 0.76771 0.76917 0.78044 0.79343 0.79877 Beta virt. eigenvalues -- 0.80152 0.80777 0.81223 0.82171 0.82562 Beta virt. eigenvalues -- 0.83192 0.84001 0.84545 0.84732 0.85657 Beta virt. eigenvalues -- 0.85806 0.86527 0.87098 0.87995 0.88734 Beta virt. eigenvalues -- 0.89078 0.89453 0.89925 0.91088 0.91231 Beta virt. eigenvalues -- 0.91454 0.91941 0.92525 0.92814 0.93401 Beta virt. eigenvalues -- 0.93698 0.94351 0.94686 0.95043 0.96051 Beta virt. eigenvalues -- 0.96342 0.97118 0.97738 0.98253 0.98605 Beta virt. eigenvalues -- 0.99230 0.99742 1.00172 1.00689 1.01181 Beta virt. eigenvalues -- 1.02150 1.02791 1.03232 1.03787 1.04229 Beta virt. eigenvalues -- 1.04436 1.04839 1.05324 1.06878 1.07028 Beta virt. eigenvalues -- 1.07601 1.08190 1.08895 1.09294 1.09841 Beta virt. eigenvalues -- 1.10926 1.11427 1.11931 1.12779 1.12858 Beta virt. eigenvalues -- 1.13522 1.14619 1.15122 1.15918 1.16853 Beta virt. eigenvalues -- 1.17055 1.17707 1.18401 1.18917 1.19654 Beta virt. eigenvalues -- 1.20662 1.21352 1.21836 1.21979 1.23168 Beta virt. eigenvalues -- 1.23325 1.24912 1.24945 1.25602 1.26963 Beta virt. eigenvalues -- 1.27193 1.28073 1.29280 1.30114 1.30884 Beta virt. eigenvalues -- 1.31225 1.31676 1.32586 1.33391 1.34656 Beta virt. eigenvalues -- 1.35110 1.35381 1.36656 1.36767 1.37390 Beta virt. eigenvalues -- 1.38118 1.39251 1.39618 1.40313 1.40992 Beta virt. eigenvalues -- 1.41850 1.42624 1.43126 1.43692 1.44303 Beta virt. eigenvalues -- 1.44886 1.45273 1.45854 1.47126 1.47300 Beta virt. eigenvalues -- 1.48299 1.48572 1.49406 1.50185 1.51181 Beta virt. eigenvalues -- 1.52072 1.52170 1.52688 1.53729 1.53808 Beta virt. eigenvalues -- 1.55471 1.55759 1.56707 1.57419 1.57838 Beta virt. eigenvalues -- 1.57968 1.58355 1.59925 1.60054 1.61078 Beta virt. eigenvalues -- 1.61919 1.63186 1.63425 1.63840 1.64115 Beta virt. eigenvalues -- 1.64844 1.65362 1.65987 1.66511 1.67016 Beta virt. eigenvalues -- 1.67145 1.68153 1.69392 1.70027 1.70723 Beta virt. eigenvalues -- 1.71247 1.71916 1.72529 1.73669 1.74246 Beta virt. eigenvalues -- 1.75096 1.75493 1.76428 1.76885 1.77991 Beta virt. eigenvalues -- 1.78021 1.78339 1.78953 1.80139 1.80486 Beta virt. eigenvalues -- 1.81691 1.82356 1.83068 1.84241 1.85014 Beta virt. eigenvalues -- 1.85810 1.86456 1.86675 1.88175 1.89376 Beta virt. eigenvalues -- 1.89753 1.89913 1.91128 1.92610 1.93726 Beta virt. eigenvalues -- 1.93959 1.94502 1.95218 1.97256 1.98090 Beta virt. eigenvalues -- 1.98287 2.00045 2.00278 2.01001 2.02333 Beta virt. eigenvalues -- 2.02840 2.03802 2.04245 2.04565 2.05386 Beta virt. eigenvalues -- 2.06330 2.07845 2.08718 2.09688 2.10677 Beta virt. eigenvalues -- 2.11105 2.12349 2.12684 2.13661 2.15164 Beta virt. eigenvalues -- 2.16295 2.16904 2.17664 2.18428 2.18655 Beta virt. eigenvalues -- 2.19988 2.20313 2.20790 2.21521 2.21642 Beta virt. eigenvalues -- 2.22276 2.22950 2.26381 2.27467 2.28099 Beta virt. eigenvalues -- 2.28978 2.29686 2.30008 2.31283 2.32211 Beta virt. eigenvalues -- 2.33159 2.34079 2.34545 2.35218 2.36857 Beta virt. eigenvalues -- 2.38000 2.39504 2.40404 2.40994 2.41223 Beta virt. eigenvalues -- 2.42341 2.43841 2.45137 2.46280 2.48187 Beta virt. eigenvalues -- 2.50535 2.51235 2.52127 2.53727 2.54312 Beta virt. eigenvalues -- 2.56749 2.57831 2.58893 2.60667 2.61222 Beta virt. eigenvalues -- 2.62727 2.63479 2.65760 2.66269 2.68512 Beta virt. eigenvalues -- 2.68774 2.71249 2.72573 2.75601 2.76202 Beta virt. eigenvalues -- 2.76463 2.78663 2.79265 2.81679 2.83564 Beta virt. eigenvalues -- 2.85424 2.87105 2.88822 2.91628 2.92960 Beta virt. eigenvalues -- 2.94652 2.95738 2.97831 2.99527 3.01772 Beta virt. eigenvalues -- 3.02374 3.05320 3.06716 3.09103 3.11694 Beta virt. eigenvalues -- 3.13060 3.16760 3.17485 3.18454 3.22871 Beta virt. eigenvalues -- 3.23914 3.25480 3.26348 3.29129 3.31414 Beta virt. eigenvalues -- 3.31525 3.32906 3.33305 3.34319 3.35026 Beta virt. eigenvalues -- 3.36343 3.38092 3.39659 3.41303 3.42082 Beta virt. eigenvalues -- 3.43239 3.45823 3.46249 3.47458 3.48068 Beta virt. eigenvalues -- 3.49602 3.50821 3.51942 3.52138 3.53361 Beta virt. eigenvalues -- 3.54325 3.55424 3.56676 3.57533 3.58420 Beta virt. eigenvalues -- 3.58950 3.61505 3.61621 3.62111 3.63094 Beta virt. eigenvalues -- 3.63453 3.64413 3.66404 3.67422 3.67792 Beta virt. eigenvalues -- 3.69394 3.70192 3.71383 3.72066 3.73929 Beta virt. eigenvalues -- 3.74190 3.74975 3.76016 3.77609 3.77990 Beta virt. eigenvalues -- 3.78686 3.79075 3.80971 3.82379 3.83626 Beta virt. eigenvalues -- 3.84003 3.86466 3.87017 3.88078 3.89561 Beta virt. eigenvalues -- 3.90400 3.92428 3.93196 3.93563 3.95090 Beta virt. eigenvalues -- 3.95570 3.97716 3.98496 4.00291 4.00617 Beta virt. eigenvalues -- 4.02253 4.03937 4.04350 4.05142 4.06079 Beta virt. eigenvalues -- 4.06701 4.07223 4.08650 4.09721 4.10629 Beta virt. eigenvalues -- 4.12770 4.13885 4.14230 4.15291 4.16278 Beta virt. eigenvalues -- 4.18072 4.18857 4.19639 4.20751 4.21852 Beta virt. eigenvalues -- 4.22503 4.23140 4.26748 4.27512 4.28897 Beta virt. eigenvalues -- 4.29315 4.31784 4.33493 4.34869 4.36858 Beta virt. eigenvalues -- 4.37495 4.37687 4.40951 4.42597 4.43570 Beta virt. eigenvalues -- 4.46555 4.47910 4.48778 4.49171 4.50323 Beta virt. eigenvalues -- 4.50748 4.52037 4.53132 4.54203 4.55217 Beta virt. eigenvalues -- 4.56469 4.58389 4.60407 4.61192 4.61552 Beta virt. eigenvalues -- 4.62005 4.62862 4.63279 4.65862 4.66974 Beta virt. eigenvalues -- 4.67798 4.69461 4.70041 4.72139 4.72952 Beta virt. eigenvalues -- 4.73961 4.75753 4.77294 4.79221 4.80786 Beta virt. eigenvalues -- 4.82056 4.83750 4.84314 4.86440 4.88861 Beta virt. eigenvalues -- 4.89819 4.90990 4.92705 4.92870 4.93731 Beta virt. eigenvalues -- 4.95842 4.99620 5.00370 5.01115 5.02364 Beta virt. eigenvalues -- 5.03362 5.03986 5.06078 5.09020 5.10050 Beta virt. eigenvalues -- 5.10824 5.11934 5.12147 5.14385 5.15329 Beta virt. eigenvalues -- 5.16547 5.17805 5.19097 5.20989 5.21746 Beta virt. eigenvalues -- 5.23332 5.24200 5.26283 5.27478 5.28014 Beta virt. eigenvalues -- 5.29298 5.29811 5.32059 5.32702 5.34453 Beta virt. eigenvalues -- 5.36740 5.39523 5.40279 5.43295 5.45003 Beta virt. eigenvalues -- 5.46420 5.49072 5.49675 5.51314 5.53165 Beta virt. eigenvalues -- 5.53813 5.58438 5.58845 5.60829 5.62051 Beta virt. eigenvalues -- 5.64015 5.66217 5.72954 5.78249 5.78742 Beta virt. eigenvalues -- 5.82174 5.82704 5.85435 5.87072 5.87393 Beta virt. eigenvalues -- 5.91169 5.93227 5.94463 5.95898 5.97018 Beta virt. eigenvalues -- 5.99334 6.02385 6.03205 6.06881 6.08744 Beta virt. eigenvalues -- 6.10257 6.12916 6.18753 6.26522 6.30224 Beta virt. eigenvalues -- 6.31397 6.34128 6.34598 6.37210 6.39455 Beta virt. eigenvalues -- 6.44361 6.46488 6.50487 6.55475 6.56269 Beta virt. eigenvalues -- 6.58187 6.60009 6.61100 6.64087 6.65278 Beta virt. eigenvalues -- 6.67529 6.67906 6.70189 6.72350 6.73412 Beta virt. eigenvalues -- 6.74485 6.75367 6.78873 6.81370 6.84455 Beta virt. eigenvalues -- 6.86867 6.89617 6.90219 6.91957 6.93971 Beta virt. eigenvalues -- 6.98840 7.01852 7.03287 7.07228 7.07379 Beta virt. eigenvalues -- 7.12647 7.17819 7.19742 7.20339 7.24131 Beta virt. eigenvalues -- 7.26961 7.34625 7.36486 7.40919 7.46700 Beta virt. eigenvalues -- 7.52238 7.54100 7.71079 7.82708 7.86272 Beta virt. eigenvalues -- 7.98978 8.12638 8.33177 8.38866 13.55776 Beta virt. eigenvalues -- 14.95541 15.42987 15.72580 17.37939 17.50396 Beta virt. eigenvalues -- 17.84040 17.93983 18.44990 19.64962 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.385047 0.385949 -0.020829 -0.037661 0.013806 -0.076995 2 C 0.385949 6.700544 0.297331 0.555526 -0.647122 -0.030490 3 H -0.020829 0.297331 0.391709 -0.025829 0.031255 0.011147 4 H -0.037661 0.555526 -0.025829 0.571364 -0.254400 0.063002 5 C 0.013806 -0.647122 0.031255 -0.254400 7.859204 -0.891438 6 C -0.076995 -0.030490 0.011147 0.063002 -0.891438 7.024521 7 H -0.023880 -0.054846 0.003055 0.003405 -0.195580 0.523498 8 H -0.008832 0.003711 0.009323 0.006536 -0.211059 0.397466 9 C 0.012703 0.014207 -0.021125 -0.006568 0.063188 -0.287313 10 H -0.000673 -0.012979 -0.005186 0.007234 0.050523 -0.125696 11 C 0.002833 -0.002348 -0.000468 -0.001552 0.009183 0.040732 12 H 0.001037 0.002836 0.000212 -0.000388 0.012158 -0.033552 13 H 0.000668 0.000916 -0.000967 -0.000133 0.006304 -0.011477 14 H 0.000052 0.001808 0.000002 0.000197 -0.003659 0.007463 15 C 0.026702 0.008539 -0.028124 -0.024755 -0.610307 -0.178488 16 H -0.004283 0.002258 0.004783 0.010174 -0.078939 0.041290 17 H 0.004031 0.015156 -0.001483 -0.006291 -0.054400 -0.092223 18 H 0.003926 -0.041886 -0.004636 -0.024896 -0.061384 -0.025641 19 O 0.001674 0.063284 -0.000681 0.001444 -0.546950 0.165857 20 O 0.009608 0.048691 -0.001068 0.006702 -0.170463 0.086533 21 O -0.002936 0.011468 0.009857 0.001462 -0.074764 0.053806 22 O -0.000648 -0.006892 0.003897 0.000791 -0.003234 -0.016186 23 H -0.000009 -0.000470 -0.000200 -0.000062 0.005132 0.001724 7 8 9 10 11 12 1 H -0.023880 -0.008832 0.012703 -0.000673 0.002833 0.001037 2 C -0.054846 0.003711 0.014207 -0.012979 -0.002348 0.002836 3 H 0.003055 0.009323 -0.021125 -0.005186 -0.000468 0.000212 4 H 0.003405 0.006536 -0.006568 0.007234 -0.001552 -0.000388 5 C -0.195580 -0.211059 0.063188 0.050523 0.009183 0.012158 6 C 0.523498 0.397466 -0.287313 -0.125696 0.040732 -0.033552 7 H 0.503360 0.013598 -0.048182 -0.020485 0.004974 -0.012389 8 H 0.013598 0.689243 -0.040197 0.043049 -0.056638 -0.014608 9 C -0.048182 -0.040197 5.668797 0.441785 -0.343281 0.014310 10 H -0.020485 0.043049 0.441785 0.605373 -0.095255 -0.008909 11 C 0.004974 -0.056638 -0.343281 -0.095255 6.324248 0.432917 12 H -0.012389 -0.014608 0.014310 -0.008909 0.432917 0.366180 13 H -0.005514 -0.029885 -0.012329 -0.009255 0.377815 0.001147 14 H 0.001018 -0.003137 -0.052847 -0.012421 0.439072 0.007040 15 C -0.000655 -0.098693 -0.031148 -0.008462 0.001823 0.000165 16 H 0.007431 0.020444 -0.010465 0.003396 -0.004157 -0.000453 17 H -0.005897 -0.037035 0.002677 -0.001340 0.001121 0.000356 18 H -0.003023 -0.013121 0.000539 -0.001463 0.001625 0.000172 19 O 0.037836 0.030890 0.010079 0.001555 -0.005719 -0.000769 20 O -0.028810 -0.009719 -0.019527 -0.005374 0.004917 0.000037 21 O 0.006527 -0.029096 -0.071985 -0.042718 0.068328 -0.003006 22 O 0.000042 -0.006549 -0.013794 -0.022247 -0.031582 -0.001715 23 H 0.000437 -0.000632 -0.037726 0.005319 0.017073 -0.001358 13 14 15 16 17 18 1 H 0.000668 0.000052 0.026702 -0.004283 0.004031 0.003926 2 C 0.000916 0.001808 0.008539 0.002258 0.015156 -0.041886 3 H -0.000967 0.000002 -0.028124 0.004783 -0.001483 -0.004636 4 H -0.000133 0.000197 -0.024755 0.010174 -0.006291 -0.024896 5 C 0.006304 -0.003659 -0.610307 -0.078939 -0.054400 -0.061384 6 C -0.011477 0.007463 -0.178488 0.041290 -0.092223 -0.025641 7 H -0.005514 0.001018 -0.000655 0.007431 -0.005897 -0.003023 8 H -0.029885 -0.003137 -0.098693 0.020444 -0.037035 -0.013121 9 C -0.012329 -0.052847 -0.031148 -0.010465 0.002677 0.000539 10 H -0.009255 -0.012421 -0.008462 0.003396 -0.001340 -0.001463 11 C 0.377815 0.439072 0.001823 -0.004157 0.001121 0.001625 12 H 0.001147 0.007040 0.000165 -0.000453 0.000356 0.000172 13 H 0.424652 -0.017680 -0.001055 -0.000705 0.000322 0.000043 14 H -0.017680 0.372770 0.000329 -0.000171 0.000175 0.000035 15 C -0.001055 0.000329 6.905002 0.271829 0.485777 0.515741 16 H -0.000705 -0.000171 0.271829 0.379055 -0.034760 -0.032382 17 H 0.000322 0.000175 0.485777 -0.034760 0.411323 0.035053 18 H 0.000043 0.000035 0.515741 -0.032382 0.035053 0.418435 19 O -0.000829 -0.000438 0.032996 0.001636 0.020248 0.034624 20 O 0.000575 0.000596 0.001614 0.000517 -0.005780 -0.005129 21 O 0.021248 -0.005262 0.023488 0.008964 0.002931 -0.002017 22 O 0.001875 -0.011248 0.006250 0.002995 0.000298 0.000451 23 H 0.001193 0.005660 0.000566 0.000197 0.000009 0.000118 19 20 21 22 23 1 H 0.001674 0.009608 -0.002936 -0.000648 -0.000009 2 C 0.063284 0.048691 0.011468 -0.006892 -0.000470 3 H -0.000681 -0.001068 0.009857 0.003897 -0.000200 4 H 0.001444 0.006702 0.001462 0.000791 -0.000062 5 C -0.546950 -0.170463 -0.074764 -0.003234 0.005132 6 C 0.165857 0.086533 0.053806 -0.016186 0.001724 7 H 0.037836 -0.028810 0.006527 0.000042 0.000437 8 H 0.030890 -0.009719 -0.029096 -0.006549 -0.000632 9 C 0.010079 -0.019527 -0.071985 -0.013794 -0.037726 10 H 0.001555 -0.005374 -0.042718 -0.022247 0.005319 11 C -0.005719 0.004917 0.068328 -0.031582 0.017073 12 H -0.000769 0.000037 -0.003006 -0.001715 -0.001358 13 H -0.000829 0.000575 0.021248 0.001875 0.001193 14 H -0.000438 0.000596 -0.005262 -0.011248 0.005660 15 C 0.032996 0.001614 0.023488 0.006250 0.000566 16 H 0.001636 0.000517 0.008964 0.002995 0.000197 17 H 0.020248 -0.005780 0.002931 0.000298 0.000009 18 H 0.034624 -0.005129 -0.002017 0.000451 0.000118 19 O 8.718903 -0.247247 0.009665 -0.000193 -0.000050 20 O -0.247247 8.739909 0.000695 0.000006 0.000018 21 O 0.009665 0.000695 8.646709 -0.197984 0.055576 22 O -0.000193 0.000006 -0.197984 8.486012 0.168547 23 H -0.000050 0.000018 0.055576 0.168547 0.590486 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.003545 -0.003446 -0.003542 0.002885 -0.002624 0.011275 2 C -0.003446 -0.015134 0.004762 -0.001661 0.019311 0.029166 3 H -0.003542 0.004762 0.009399 -0.007074 0.004391 -0.020007 4 H 0.002885 -0.001661 -0.007074 0.005616 -0.005279 0.007497 5 C -0.002624 0.019311 0.004391 -0.005279 -0.094971 0.040955 6 C 0.011275 0.029166 -0.020007 0.007497 0.040955 0.061638 7 H -0.002845 0.003210 0.002929 -0.001462 0.008230 -0.056103 8 H -0.000661 0.000535 0.000325 -0.000290 -0.001131 -0.039264 9 C -0.006319 -0.014025 0.011904 -0.004179 -0.005411 -0.022267 10 H -0.000187 -0.001644 -0.000298 -0.000252 -0.000362 0.009015 11 C 0.000698 0.000939 -0.000760 0.000311 -0.000419 0.010895 12 H 0.000217 0.000204 -0.000118 0.000045 -0.000441 0.000908 13 H 0.000044 -0.000009 0.000023 0.000002 0.000652 0.001794 14 H 0.000101 0.000062 -0.000100 0.000043 -0.000485 0.002764 15 C 0.001336 -0.004253 -0.001424 0.000885 0.001926 -0.000095 16 H 0.000260 0.001578 -0.000577 -0.000435 0.004620 -0.007007 17 H -0.000290 -0.001307 0.000891 -0.000326 -0.001903 -0.001708 18 H 0.000566 0.000436 -0.001931 0.002069 -0.007062 0.005508 19 O 0.004258 -0.010110 -0.003090 0.004482 0.000024 -0.036882 20 O -0.008005 -0.008165 0.003821 -0.005708 0.034853 0.011839 21 O -0.000388 -0.000488 0.000731 -0.000251 0.001674 -0.002812 22 O 0.000116 0.000405 -0.000303 0.000072 -0.000157 0.000114 23 H 0.000007 -0.000015 -0.000005 0.000005 -0.000065 0.000252 7 8 9 10 11 12 1 H -0.002845 -0.000661 -0.006319 -0.000187 0.000698 0.000217 2 C 0.003210 0.000535 -0.014025 -0.001644 0.000939 0.000204 3 H 0.002929 0.000325 0.011904 -0.000298 -0.000760 -0.000118 4 H -0.001462 -0.000290 -0.004179 -0.000252 0.000311 0.000045 5 C 0.008230 -0.001131 -0.005411 -0.000362 -0.000419 -0.000441 6 C -0.056103 -0.039264 -0.022267 0.009015 0.010895 0.000908 7 H 0.017872 0.012870 0.024809 -0.002278 -0.005869 0.000325 8 H 0.012870 0.018042 0.016120 0.000023 -0.004670 0.000242 9 C 0.024809 0.016120 0.013329 -0.006367 -0.006091 -0.000584 10 H -0.002278 0.000023 -0.006367 0.001659 0.000583 -0.000422 11 C -0.005869 -0.004670 -0.006091 0.000583 0.004147 -0.000100 12 H 0.000325 0.000242 -0.000584 -0.000422 -0.000100 0.000676 13 H -0.002710 -0.002749 -0.002444 0.000834 0.000904 -0.000165 14 H -0.000738 -0.000330 -0.003366 0.000347 0.000043 -0.001137 15 C -0.001948 -0.001871 -0.003004 -0.000456 0.000831 0.000325 16 H -0.000296 0.000340 0.002223 0.000044 -0.000216 0.000008 17 H 0.001514 0.001988 0.001516 0.000011 -0.000287 -0.000032 18 H -0.000472 -0.000810 -0.002821 -0.000203 0.000226 0.000034 19 O 0.009838 0.012750 0.007648 -0.000299 -0.001898 -0.000045 20 O -0.015995 -0.008920 -0.004079 0.000682 0.001471 0.000051 21 O 0.001053 0.000491 0.001470 -0.000973 -0.000407 0.000015 22 O -0.000240 -0.000298 -0.000181 0.000486 0.000032 -0.000005 23 H -0.000015 0.000010 -0.000312 0.000017 -0.000018 -0.000010 13 14 15 16 17 18 1 H 0.000044 0.000101 0.001336 0.000260 -0.000290 0.000566 2 C -0.000009 0.000062 -0.004253 0.001578 -0.001307 0.000436 3 H 0.000023 -0.000100 -0.001424 -0.000577 0.000891 -0.001931 4 H 0.000002 0.000043 0.000885 -0.000435 -0.000326 0.002069 5 C 0.000652 -0.000485 0.001926 0.004620 -0.001903 -0.007062 6 C 0.001794 0.002764 -0.000095 -0.007007 -0.001708 0.005508 7 H -0.002710 -0.000738 -0.001948 -0.000296 0.001514 -0.000472 8 H -0.002749 -0.000330 -0.001871 0.000340 0.001988 -0.000810 9 C -0.002444 -0.003366 -0.003004 0.002223 0.001516 -0.002821 10 H 0.000834 0.000347 -0.000456 0.000044 0.000011 -0.000203 11 C 0.000904 0.000043 0.000831 -0.000216 -0.000287 0.000226 12 H -0.000165 -0.001137 0.000325 0.000008 -0.000032 0.000034 13 H 0.003011 0.001103 -0.000233 -0.000007 -0.000028 -0.000033 14 H 0.001103 0.001802 -0.000027 -0.000024 -0.000007 0.000010 15 C -0.000233 -0.000027 0.010911 -0.002997 -0.000699 0.003568 16 H -0.000007 -0.000024 -0.002997 -0.004794 0.004422 0.001904 17 H -0.000028 -0.000007 -0.000699 0.004422 -0.000227 -0.004940 18 H -0.000033 0.000010 0.003568 0.001904 -0.004940 0.003195 19 O -0.000251 -0.000127 0.006402 0.000815 0.000757 0.001817 20 O 0.000192 0.000090 -0.000007 -0.000028 -0.000090 -0.000319 21 O -0.000238 -0.000067 -0.000353 -0.000168 0.000030 -0.000039 22 O 0.000048 0.000148 0.000116 -0.000027 -0.000032 0.000034 23 H 0.000043 0.000012 0.000005 0.000030 -0.000011 0.000000 19 20 21 22 23 1 H 0.004258 -0.008005 -0.000388 0.000116 0.000007 2 C -0.010110 -0.008165 -0.000488 0.000405 -0.000015 3 H -0.003090 0.003821 0.000731 -0.000303 -0.000005 4 H 0.004482 -0.005708 -0.000251 0.000072 0.000005 5 C 0.000024 0.034853 0.001674 -0.000157 -0.000065 6 C -0.036882 0.011839 -0.002812 0.000114 0.000252 7 H 0.009838 -0.015995 0.001053 -0.000240 -0.000015 8 H 0.012750 -0.008920 0.000491 -0.000298 0.000010 9 C 0.007648 -0.004079 0.001470 -0.000181 -0.000312 10 H -0.000299 0.000682 -0.000973 0.000486 0.000017 11 C -0.001898 0.001471 -0.000407 0.000032 -0.000018 12 H -0.000045 0.000051 0.000015 -0.000005 -0.000010 13 H -0.000251 0.000192 -0.000238 0.000048 0.000043 14 H -0.000127 0.000090 -0.000067 0.000148 0.000012 15 C 0.006402 -0.000007 -0.000353 0.000116 0.000005 16 H 0.000815 -0.000028 -0.000168 -0.000027 0.000030 17 H 0.000757 -0.000090 0.000030 -0.000032 -0.000011 18 H 0.001817 -0.000319 -0.000039 0.000034 0.000000 19 O 0.464791 -0.166029 0.000091 -0.000029 -0.000006 20 O -0.166029 0.870600 -0.000092 0.000009 -0.000002 21 O 0.000091 -0.000092 0.000946 -0.000143 0.000048 22 O -0.000029 0.000009 -0.000143 -0.000247 0.000036 23 H -0.000006 -0.000002 0.000048 0.000036 -0.000030 Mulliken charges and spin densities: 1 2 1 H 0.328711 -0.002999 2 C -1.315190 0.000349 3 H 0.348026 -0.000054 4 H 0.154697 -0.003005 5 C 1.752947 -0.003674 6 C -0.647540 0.007475 7 H 0.294082 -0.008319 8 H 0.344940 0.002743 9 C 0.768202 -0.002433 10 H 0.214230 -0.000042 11 C -1.185661 0.000345 12 H 0.238580 -0.000010 13 H 0.253073 -0.000217 14 H 0.270648 0.000118 15 C -1.299134 0.008939 16 H 0.411347 -0.000331 17 H 0.259733 -0.000758 18 H 0.204817 0.000736 19 O -0.327814 0.294909 20 O -0.407299 0.706167 21 O -0.490955 0.000129 22 O -0.358891 -0.000043 23 H 0.188452 -0.000025 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.483756 -0.005710 5 C 1.752947 -0.003674 6 C -0.008518 0.001900 9 C 0.982431 -0.002474 11 C -0.423360 0.000236 15 C -0.423237 0.008585 19 O -0.327814 0.294909 20 O -0.407299 0.706167 21 O -0.490955 0.000129 22 O -0.170439 -0.000068 Electronic spatial extent (au): = 1796.9426 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.9943 Y= -0.2855 Z= -0.3813 Tot= 3.0319 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.7888 YY= -61.3713 ZZ= -60.3834 XY= 5.8636 XZ= -3.8843 YZ= 0.6291 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6076 YY= 0.8099 ZZ= 1.7977 XY= 5.8636 XZ= -3.8843 YZ= 0.6291 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 66.9480 YYY= -1.1706 ZZZ= -1.8350 XYY= 2.2956 XXY= -17.8656 XXZ= -9.7321 XZZ= -1.6793 YZZ= 0.1625 YYZ= -1.0693 XYZ= 4.7929 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1342.9074 YYYY= -531.9602 ZZZZ= -262.8523 XXXY= -24.3438 XXXZ= -53.5185 YYYX= -19.6735 YYYZ= 4.8609 ZZZX= 1.4031 ZZZY= 0.1161 XXYY= -331.4195 XXZZ= -284.5764 YYZZ= -133.7596 XXYZ= 11.3403 YYXZ= -2.9647 ZZXY= -7.9390 N-N= 5.944723005257D+02 E-N=-2.446662334383D+03 KE= 5.337121980838D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00009 -0.39225 -0.13996 -0.13084 2 C(13) 0.00247 2.78009 0.99200 0.92734 3 H(1) -0.00042 -1.89612 -0.67658 -0.63248 4 H(1) -0.00025 -1.11437 -0.39763 -0.37171 5 C(13) -0.00890 -10.00031 -3.56836 -3.33575 6 C(13) 0.00170 1.90620 0.68018 0.63584 7 H(1) -0.00040 -1.79265 -0.63966 -0.59797 8 H(1) -0.00018 -0.80600 -0.28760 -0.26885 9 C(13) -0.00093 -1.04009 -0.37113 -0.34694 10 H(1) 0.00001 0.03229 0.01152 0.01077 11 C(13) 0.00050 0.56522 0.20168 0.18854 12 H(1) 0.00000 0.02006 0.00716 0.00669 13 H(1) -0.00001 -0.03401 -0.01213 -0.01134 14 H(1) 0.00009 0.40607 0.14490 0.13545 15 C(13) -0.00094 -1.05236 -0.37551 -0.35103 16 H(1) -0.00052 -2.33491 -0.83315 -0.77884 17 H(1) -0.00010 -0.42709 -0.15240 -0.14246 18 H(1) -0.00009 -0.40754 -0.14542 -0.13594 19 O(17) 0.03966 -24.04147 -8.57859 -8.01937 20 O(17) 0.03870 -23.45744 -8.37020 -7.82456 21 O(17) 0.00001 -0.00659 -0.00235 -0.00220 22 O(17) -0.00011 0.06616 0.02361 0.02207 23 H(1) 0.00000 0.00178 0.00063 0.00059 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000279 -0.004125 0.004404 2 Atom -0.006573 -0.007687 0.014261 3 Atom 0.001370 -0.000600 -0.000770 4 Atom -0.004561 0.003480 0.001081 5 Atom 0.007022 -0.001262 -0.005760 6 Atom 0.007907 0.006598 -0.014505 7 Atom 0.017220 -0.006920 -0.010300 8 Atom 0.005924 -0.004697 -0.001227 9 Atom 0.004576 -0.002158 -0.002418 10 Atom 0.003089 -0.001831 -0.001258 11 Atom 0.002533 -0.001032 -0.001501 12 Atom 0.001955 -0.000649 -0.001306 13 Atom 0.001750 -0.000922 -0.000829 14 Atom 0.001365 -0.000668 -0.000697 15 Atom 0.000057 0.003400 -0.003457 16 Atom 0.000719 0.001418 -0.002137 17 Atom -0.001185 0.001373 -0.000188 18 Atom -0.003565 0.007584 -0.004019 19 Atom -0.348970 -0.076381 0.425351 20 Atom -0.714618 -0.100651 0.815268 21 Atom 0.002479 -0.000831 -0.001648 22 Atom 0.000911 -0.000422 -0.000489 23 Atom 0.000872 -0.000364 -0.000509 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.004325 0.009298 -0.003962 2 Atom -0.006410 0.008242 -0.004345 3 Atom -0.003714 0.002901 -0.002086 4 Atom -0.002739 0.002255 -0.007650 5 Atom -0.007867 0.001594 -0.001122 6 Atom 0.009252 -0.001181 0.000695 7 Atom 0.005826 -0.000719 0.001137 8 Atom 0.000541 -0.005862 -0.000453 9 Atom -0.000510 0.000077 -0.000005 10 Atom -0.000472 0.001707 -0.000189 11 Atom 0.001122 -0.000230 -0.000084 12 Atom 0.001280 0.000203 0.000142 13 Atom 0.000619 -0.000731 -0.000169 14 Atom 0.000245 0.000126 -0.000005 15 Atom -0.006342 -0.002615 0.001993 16 Atom -0.003391 -0.000874 0.000703 17 Atom -0.004334 -0.003868 0.004931 18 Atom -0.003462 -0.000713 0.002214 19 Atom 0.557480 -0.714360 -1.015643 20 Atom 1.054613 -1.329494 -1.822194 21 Atom -0.001424 -0.000056 0.000160 22 Atom -0.000257 -0.000072 0.000116 23 Atom -0.000392 -0.000031 0.000019 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0080 -4.253 -1.518 -1.419 0.7870 0.4117 -0.4595 1 H(1) Bbb -0.0056 -2.976 -1.062 -0.993 -0.1617 0.8563 0.4905 Bcc 0.0135 7.229 2.579 2.411 0.5954 -0.3117 0.7405 Baa -0.0138 -1.855 -0.662 -0.619 0.7243 0.6811 -0.1072 2 C(13) Bbb -0.0048 -0.646 -0.231 -0.216 -0.5906 0.6932 0.4131 Bcc 0.0186 2.501 0.892 0.834 0.3557 -0.2359 0.9044 Baa -0.0035 -1.851 -0.661 -0.618 0.6457 0.7556 -0.1101 3 H(1) Bbb -0.0026 -1.396 -0.498 -0.466 -0.2900 0.3761 0.8800 Bcc 0.0061 3.248 1.159 1.083 0.7064 -0.5363 0.4620 Baa -0.0055 -2.934 -1.047 -0.979 0.4666 0.6518 0.5979 4 H(1) Bbb -0.0053 -2.851 -1.017 -0.951 0.8555 -0.1611 -0.4921 Bcc 0.0108 5.784 2.064 1.929 -0.2244 0.7411 -0.6328 Baa -0.0061 -0.822 -0.293 -0.274 0.3287 0.6819 0.6534 5 C(13) Bbb -0.0059 -0.786 -0.280 -0.262 -0.4104 -0.5200 0.7492 Bcc 0.0120 1.608 0.574 0.536 0.8506 -0.5144 0.1089 Baa -0.0146 -1.965 -0.701 -0.656 0.0797 -0.0672 0.9946 6 C(13) Bbb -0.0019 -0.253 -0.090 -0.084 -0.6764 0.7292 0.1035 Bcc 0.0165 2.218 0.792 0.740 0.7322 0.6810 -0.0126 Baa -0.0109 -5.822 -2.077 -1.942 0.1093 -0.4166 0.9025 7 H(1) Bbb -0.0076 -4.080 -1.456 -1.361 -0.1941 0.8815 0.4304 Bcc 0.0186 9.902 3.533 3.303 0.9749 0.2222 -0.0155 Baa -0.0048 -2.557 -0.913 -0.853 0.1695 0.9036 0.3933 8 H(1) Bbb -0.0045 -2.378 -0.848 -0.793 0.4617 -0.4254 0.7784 Bcc 0.0092 4.935 1.761 1.646 0.8707 0.0497 -0.4893 Baa -0.0024 -0.325 -0.116 -0.108 -0.0113 -0.0031 0.9999 9 C(13) Bbb -0.0022 -0.295 -0.105 -0.098 0.0750 0.9972 0.0039 Bcc 0.0046 0.619 0.221 0.207 0.9971 -0.0751 0.0110 Baa -0.0019 -1.009 -0.360 -0.337 -0.0859 0.8673 0.4904 10 H(1) Bbb -0.0018 -0.979 -0.349 -0.327 -0.3272 -0.4894 0.8083 Bcc 0.0037 1.988 0.709 0.663 0.9410 -0.0911 0.3258 Baa -0.0015 -0.204 -0.073 -0.068 0.0249 0.1142 0.9931 11 C(13) Bbb -0.0014 -0.182 -0.065 -0.061 -0.2814 0.9541 -0.1027 Bcc 0.0029 0.385 0.137 0.128 0.9593 0.2769 -0.0558 Baa -0.0013 -0.714 -0.255 -0.238 0.0618 -0.3097 0.9488 12 H(1) Bbb -0.0012 -0.616 -0.220 -0.206 -0.3791 0.8721 0.3094 Bcc 0.0025 1.330 0.475 0.444 0.9233 0.3788 0.0635 Baa -0.0011 -0.565 -0.202 -0.189 -0.1618 0.9670 0.1965 13 H(1) Bbb -0.0010 -0.544 -0.194 -0.182 0.2825 -0.1454 0.9482 Bcc 0.0021 1.110 0.396 0.370 0.9455 0.2090 -0.2497 Baa -0.0007 -0.385 -0.137 -0.128 -0.1197 0.6260 0.7706 14 H(1) Bbb -0.0007 -0.363 -0.130 -0.121 -0.0532 0.7710 -0.6346 Bcc 0.0014 0.748 0.267 0.249 0.9914 0.1170 0.0590 Baa -0.0054 -0.728 -0.260 -0.243 0.7249 0.3933 0.5655 15 C(13) Bbb -0.0037 -0.493 -0.176 -0.164 -0.3320 -0.5198 0.7872 Bcc 0.0091 1.220 0.435 0.407 -0.6035 0.7584 0.2462 Baa -0.0025 -1.337 -0.477 -0.446 0.6137 0.4096 0.6750 16 H(1) Bbb -0.0022 -1.149 -0.410 -0.383 -0.4269 -0.5470 0.7201 Bcc 0.0047 2.485 0.887 0.829 -0.6641 0.7301 0.1609 Baa -0.0046 -2.447 -0.873 -0.816 0.7489 -0.0036 0.6627 17 H(1) Bbb -0.0043 -2.313 -0.825 -0.772 0.4369 0.7546 -0.4896 Bcc 0.0089 4.761 1.699 1.588 -0.4983 0.6562 0.5667 Baa -0.0046 -2.449 -0.874 -0.817 0.8842 0.1725 0.4341 18 H(1) Bbb -0.0044 -2.346 -0.837 -0.782 -0.3805 -0.2732 0.8835 Bcc 0.0090 4.795 1.711 1.599 -0.2710 0.9464 0.1760 Baa -0.8717 63.076 22.507 21.040 0.0115 0.7842 0.6204 19 O(17) Bbb -0.7629 55.203 19.698 18.414 0.9095 -0.2660 0.3194 Bcc 1.6346 -118.278 -42.205 -39.453 -0.4155 -0.5606 0.7163 Baa -1.5259 110.413 39.398 36.830 -0.2917 0.8280 0.4788 20 O(17) Bbb -1.4835 107.346 38.304 35.807 0.8620 0.0105 0.5069 Bcc 3.0094 -217.759 -77.702 -72.637 -0.4147 -0.5606 0.7168 Baa -0.0017 0.123 0.044 0.041 -0.1038 -0.3419 0.9340 21 O(17) Bbb -0.0013 0.095 0.034 0.032 0.3333 0.8728 0.3565 Bcc 0.0030 -0.218 -0.078 -0.073 0.9371 -0.3483 -0.0233 Baa -0.0006 0.042 0.015 0.014 -0.0775 -0.6587 0.7484 22 O(17) Bbb -0.0004 0.028 0.010 0.009 0.1820 0.7287 0.6602 Bcc 0.0010 -0.070 -0.025 -0.023 0.9802 -0.1873 -0.0634 Baa -0.0005 -0.273 -0.098 -0.091 -0.0508 -0.2564 0.9652 23 H(1) Bbb -0.0005 -0.253 -0.090 -0.084 0.2752 0.9255 0.2603 Bcc 0.0010 0.527 0.188 0.176 0.9600 -0.2788 -0.0236 --------------------------------------------------------------------------------- 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 0.000700505 -0.002495119 -0.002687962 2 6 0.000086310 0.000051370 -0.001191835 3 1 -0.002503038 0.001757620 -0.001676783 4 1 0.002879517 0.002326850 -0.001332301 5 6 -0.004758462 0.002771697 -0.000716190 6 6 0.000705782 -0.000500793 0.000962379 7 1 0.001175126 -0.003189110 -0.000816675 8 1 -0.000107547 -0.000674678 0.003476762 9 6 0.000916496 -0.004419961 -0.002878294 10 1 -0.000194446 0.000614155 -0.002898056 11 6 -0.000723529 -0.000546061 0.000122754 12 1 0.001023840 -0.003755270 -0.001449124 13 1 -0.000565272 -0.000948591 0.003816742 14 1 -0.003687184 -0.000067045 -0.001260205 15 6 0.000247808 0.000861214 0.000569661 16 1 -0.003014216 0.002106046 -0.000076823 17 1 0.000327243 -0.000307653 0.003907706 18 1 0.002724186 0.002731434 -0.000350735 19 8 0.002185066 0.013304235 0.011715740 20 8 0.006919906 -0.017811448 -0.009851633 21 8 0.010458873 0.003480385 0.011200432 22 8 -0.006513071 0.003816076 -0.016901853 23 1 -0.008283892 0.000894651 0.008316293 ------------------------------------------------------------------- Cartesian Forces: Max 0.017811448 RMS 0.005023691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021437195 RMS 0.003745337 Search for a local minimum. Step number 1 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00321 0.00400 0.00414 Eigenvalues --- 0.00424 0.00514 0.01150 0.03055 0.03435 Eigenvalues --- 0.04254 0.04719 0.04873 0.05570 0.05581 Eigenvalues --- 0.05644 0.05672 0.05736 0.05750 0.06287 Eigenvalues --- 0.07185 0.07418 0.09037 0.12724 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16452 Eigenvalues --- 0.16472 0.17027 0.19651 0.22039 0.25000 Eigenvalues --- 0.25000 0.28405 0.29087 0.29638 0.29736 Eigenvalues --- 0.29807 0.31206 0.33945 0.34041 0.34050 Eigenvalues --- 0.34097 0.34134 0.34190 0.34196 0.34219 Eigenvalues --- 0.34293 0.34325 0.34339 0.34514 0.37085 Eigenvalues --- 0.39454 0.52547 0.62288 RFO step: Lambda=-4.15919245D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03817269 RMS(Int)= 0.00096595 Iteration 2 RMS(Cart)= 0.00085443 RMS(Int)= 0.00001075 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00001074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06763 -0.00362 0.00000 -0.01043 -0.01043 2.05720 R2 2.06839 -0.00339 0.00000 -0.00975 -0.00975 2.05864 R3 2.06962 -0.00389 0.00000 -0.01122 -0.01122 2.05840 R4 2.88494 -0.00712 0.00000 -0.02360 -0.02360 2.86133 R5 2.91261 -0.00800 0.00000 -0.02777 -0.02777 2.88484 R6 2.88351 -0.00671 0.00000 -0.02220 -0.02220 2.86130 R7 2.85622 -0.01027 0.00000 -0.03248 -0.03248 2.82374 R8 2.07104 -0.00347 0.00000 -0.01005 -0.01005 2.06099 R9 2.07423 -0.00352 0.00000 -0.01023 -0.01023 2.06400 R10 2.89821 -0.00762 0.00000 -0.02584 -0.02584 2.87237 R11 2.07261 -0.00293 0.00000 -0.00850 -0.00850 2.06411 R12 2.88692 -0.00673 0.00000 -0.02238 -0.02238 2.86454 R13 2.72301 -0.00956 0.00000 -0.02398 -0.02398 2.69903 R14 2.07166 -0.00411 0.00000 -0.01190 -0.01190 2.05976 R15 2.07246 -0.00392 0.00000 -0.01139 -0.01139 2.06107 R16 2.06785 -0.00386 0.00000 -0.01110 -0.01110 2.05675 R17 2.06471 -0.00362 0.00000 -0.01035 -0.01035 2.05436 R18 2.07010 -0.00388 0.00000 -0.01121 -0.01121 2.05889 R19 2.07001 -0.00383 0.00000 -0.01106 -0.01106 2.05894 R20 2.49174 -0.02144 0.00000 -0.03419 -0.03419 2.45755 R21 2.75719 -0.01771 0.00000 -0.04722 -0.04722 2.70997 R22 1.84080 -0.01175 0.00000 -0.02218 -0.02218 1.81861 A1 1.90226 0.00076 0.00000 0.00289 0.00286 1.90512 A2 1.89286 0.00085 0.00000 0.00649 0.00649 1.89934 A3 1.94238 -0.00090 0.00000 -0.00571 -0.00572 1.93666 A4 1.88610 0.00075 0.00000 0.00504 0.00503 1.89113 A5 1.91918 -0.00094 0.00000 -0.00642 -0.00643 1.91274 A6 1.91995 -0.00044 0.00000 -0.00177 -0.00177 1.91818 A7 1.99023 -0.00073 0.00000 -0.00830 -0.00832 1.98191 A8 1.96238 0.00018 0.00000 -0.00127 -0.00132 1.96106 A9 1.87595 0.00028 0.00000 0.00474 0.00475 1.88070 A10 1.99208 0.00009 0.00000 -0.00213 -0.00217 1.98991 A11 1.84802 0.00017 0.00000 0.00332 0.00333 1.85135 A12 1.77353 0.00015 0.00000 0.00655 0.00655 1.78008 A13 1.86999 0.00073 0.00000 0.00152 0.00150 1.87149 A14 1.90443 0.00086 0.00000 0.00281 0.00280 1.90724 A15 2.04820 -0.00305 0.00000 -0.01550 -0.01552 2.03268 A16 1.86936 -0.00021 0.00000 0.00630 0.00628 1.87564 A17 1.85678 0.00081 0.00000 0.00231 0.00228 1.85905 A18 1.90667 0.00103 0.00000 0.00431 0.00430 1.91097 A19 1.92332 -0.00007 0.00000 -0.00071 -0.00071 1.92261 A20 1.95217 -0.00040 0.00000 -0.00374 -0.00375 1.94842 A21 1.84669 0.00029 0.00000 0.00026 0.00025 1.84694 A22 1.91563 0.00026 0.00000 0.00190 0.00190 1.91753 A23 1.87380 0.00021 0.00000 0.00527 0.00527 1.87907 A24 1.94975 -0.00027 0.00000 -0.00270 -0.00271 1.94704 A25 1.92575 -0.00062 0.00000 -0.00361 -0.00361 1.92214 A26 1.93375 -0.00067 0.00000 -0.00442 -0.00443 1.92932 A27 1.92913 -0.00050 0.00000 -0.00287 -0.00287 1.92626 A28 1.89114 0.00062 0.00000 0.00343 0.00342 1.89456 A29 1.88197 0.00065 0.00000 0.00462 0.00462 1.88658 A30 1.90084 0.00059 0.00000 0.00329 0.00329 1.90413 A31 1.91411 -0.00075 0.00000 -0.00503 -0.00504 1.90907 A32 1.93340 -0.00062 0.00000 -0.00355 -0.00356 1.92984 A33 1.92751 -0.00052 0.00000 -0.00292 -0.00293 1.92458 A34 1.89141 0.00065 0.00000 0.00354 0.00353 1.89494 A35 1.90374 0.00059 0.00000 0.00316 0.00315 1.90689 A36 1.89300 0.00070 0.00000 0.00513 0.00513 1.89812 A37 1.98607 -0.00404 0.00000 -0.01589 -0.01589 1.97018 A38 1.87771 -0.00275 0.00000 -0.01081 -0.01081 1.86690 A39 1.75304 -0.00093 0.00000 -0.00565 -0.00565 1.74739 D1 0.88620 -0.00007 0.00000 -0.00217 -0.00217 0.88403 D2 -3.09396 -0.00046 0.00000 -0.01443 -0.01441 -3.10837 D3 -1.15655 -0.00004 0.00000 -0.00459 -0.00458 -1.16113 D4 -1.22341 0.00019 0.00000 0.00224 0.00223 -1.22118 D5 1.07961 -0.00020 0.00000 -0.01001 -0.01001 1.06960 D6 3.01703 0.00023 0.00000 -0.00018 -0.00018 3.01684 D7 2.98452 0.00012 0.00000 0.00109 0.00108 2.98560 D8 -0.99565 -0.00027 0.00000 -0.01117 -0.01116 -1.00680 D9 0.94177 0.00016 0.00000 -0.00133 -0.00133 0.94044 D10 -1.25795 0.00009 0.00000 -0.01277 -0.01277 -1.27071 D11 3.00696 -0.00049 0.00000 -0.02241 -0.02239 2.98456 D12 0.82717 -0.00026 0.00000 -0.01863 -0.01862 0.80856 D13 2.73665 0.00046 0.00000 -0.00065 -0.00066 2.73598 D14 0.71836 -0.00012 0.00000 -0.01028 -0.01029 0.70807 D15 -1.46142 0.00011 0.00000 -0.00651 -0.00651 -1.46793 D16 0.80089 0.00014 0.00000 -0.00941 -0.00942 0.79147 D17 -1.21739 -0.00045 0.00000 -0.01905 -0.01905 -1.23644 D18 2.88601 -0.00022 0.00000 -0.01527 -0.01527 2.87074 D19 -1.15356 0.00045 0.00000 0.01016 0.01017 -1.14339 D20 3.04264 0.00051 0.00000 0.01121 0.01121 3.05385 D21 0.94501 0.00038 0.00000 0.00902 0.00902 0.95403 D22 1.14854 -0.00036 0.00000 -0.00518 -0.00519 1.14336 D23 -0.93844 -0.00029 0.00000 -0.00413 -0.00414 -0.94258 D24 -3.03608 -0.00042 0.00000 -0.00633 -0.00633 -3.04241 D25 3.12900 -0.00003 0.00000 0.00160 0.00160 3.13060 D26 1.04201 0.00003 0.00000 0.00265 0.00265 1.04466 D27 -1.05563 -0.00010 0.00000 0.00046 0.00046 -1.05516 D28 1.04857 -0.00037 0.00000 -0.00923 -0.00923 1.03934 D29 -1.08502 0.00025 0.00000 -0.00383 -0.00383 -1.08884 D30 3.11235 0.00001 0.00000 -0.00568 -0.00568 3.10668 D31 -0.94216 -0.00013 0.00000 -0.00460 -0.00460 -0.94677 D32 -3.07818 -0.00013 0.00000 -0.00395 -0.00395 -3.08214 D33 1.07822 0.00025 0.00000 0.00137 0.00137 1.07959 D34 1.14995 -0.00050 0.00000 -0.01073 -0.01073 1.13922 D35 -0.98607 -0.00050 0.00000 -0.01008 -0.01008 -0.99615 D36 -3.11286 -0.00012 0.00000 -0.00476 -0.00476 -3.11762 D37 -3.12083 0.00019 0.00000 -0.00005 -0.00004 -3.12087 D38 1.02633 0.00019 0.00000 0.00060 0.00061 1.02694 D39 -1.10045 0.00056 0.00000 0.00592 0.00593 -1.09452 D40 1.10405 -0.00008 0.00000 -0.00029 -0.00029 1.10376 D41 -0.99034 -0.00003 0.00000 0.00064 0.00064 -0.98970 D42 -3.09913 0.00001 0.00000 0.00134 0.00133 -3.09779 D43 -1.03635 0.00009 0.00000 0.00183 0.00184 -1.03452 D44 -3.13075 0.00015 0.00000 0.00277 0.00277 -3.12798 D45 1.04365 0.00019 0.00000 0.00346 0.00346 1.04711 D46 -3.11270 -0.00017 0.00000 -0.00428 -0.00427 -3.11697 D47 1.07608 -0.00011 0.00000 -0.00334 -0.00334 1.07274 D48 -1.03270 -0.00007 0.00000 -0.00265 -0.00265 -1.03535 D49 -2.91275 -0.00022 0.00000 -0.00323 -0.00323 -2.91598 D50 -0.85890 -0.00005 0.00000 -0.00137 -0.00137 -0.86027 D51 1.24210 0.00024 0.00000 0.00275 0.00275 1.24485 D52 -2.10782 0.00102 0.00000 0.10924 0.10924 -1.99858 Item Value Threshold Converged? Maximum Force 0.021437 0.000450 NO RMS Force 0.003745 0.000300 NO Maximum Displacement 0.181049 0.001800 NO RMS Displacement 0.038315 0.001200 NO Predicted change in Energy=-2.134135D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.261483 0.187221 2.024477 2 6 0 -1.164459 -0.715303 1.423531 3 1 0 -0.244109 -1.229837 1.697332 4 1 0 -2.003791 -1.374516 1.641358 5 6 0 -1.140071 -0.382644 -0.053426 6 6 0 -0.131765 0.704239 -0.417413 7 1 0 -0.532208 1.651248 -0.053693 8 1 0 -0.055997 0.776301 -1.504617 9 6 0 1.259075 0.565347 0.179791 10 1 0 1.194591 0.471218 1.266093 11 6 0 2.143455 1.741570 -0.183757 12 1 0 1.737205 2.660846 0.238083 13 1 0 2.204457 1.854144 -1.266889 14 1 0 3.145593 1.599962 0.216554 15 6 0 -1.052173 -1.620276 -0.921269 16 1 0 -0.096814 -2.111254 -0.753762 17 1 0 -1.125747 -1.354721 -1.975365 18 1 0 -1.858770 -2.310758 -0.676847 19 8 0 -2.483272 0.159315 -0.420712 20 8 0 -2.797767 1.228418 0.249634 21 8 0 1.781546 -0.661762 -0.331262 22 8 0 2.949404 -0.973009 0.440579 23 1 0 3.626505 -0.896657 -0.239022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088623 0.000000 3 H 1.774860 1.089383 0.000000 4 H 1.771108 1.089260 1.766507 0.000000 5 C 2.158048 1.514153 2.141410 2.145254 0.000000 6 C 2.739781 2.543743 2.867998 3.473362 1.526592 7 H 2.644618 2.860506 3.383746 3.767492 2.122785 8 H 3.775542 3.468086 3.783180 4.279845 2.150425 9 C 3.146278 3.010062 2.790193 4.067621 2.590170 10 H 2.586137 2.645324 2.269232 3.711766 2.814402 11 C 4.345792 4.422883 4.250672 5.499153 3.912904 12 H 4.278101 4.606878 4.603523 5.678765 4.198396 13 H 5.062061 5.018965 4.928795 6.049090 4.202568 14 H 4.968576 5.039226 4.657311 6.115042 4.729750 15 C 3.462409 2.515884 2.768119 2.744637 1.514136 16 H 3.789203 2.798062 2.608919 3.148960 2.137042 17 H 4.288910 3.458735 3.779098 3.721833 2.153831 18 H 3.727439 2.727477 3.067938 2.504327 2.150070 19 O 2.733587 2.430115 3.380785 2.614321 1.494259 20 O 2.567942 2.797102 3.828840 3.056560 2.331378 21 O 3.940851 3.429448 2.922530 4.327589 2.948041 22 O 4.646121 4.237508 3.441499 5.112457 4.161295 23 H 5.494602 5.074477 4.340753 5.955201 4.797802 6 7 8 9 10 6 C 0.000000 7 H 1.090630 0.000000 8 H 1.092221 1.759969 0.000000 9 C 1.519993 2.107698 2.147358 0.000000 10 H 2.155855 2.473083 3.055140 1.092278 0.000000 11 C 2.511429 2.680345 2.741168 1.515848 2.148535 12 H 2.784068 2.500931 3.131148 2.150144 2.479053 13 H 2.738945 3.000391 2.515534 2.155835 3.057500 14 H 3.456198 3.688074 3.727067 2.151913 2.486363 15 C 2.550370 3.424313 2.660120 3.366177 3.769197 16 H 2.835728 3.851764 2.983860 3.142316 3.523735 17 H 2.766682 3.616761 2.430478 3.744160 4.384640 18 H 3.484258 4.224402 3.669486 4.327444 4.564802 19 O 2.413823 2.483388 2.728953 3.811907 4.058236 20 O 2.797729 2.324554 3.286200 4.111267 4.188731 21 O 2.352474 3.283370 2.611771 1.428268 2.044433 22 O 3.611496 4.387784 3.984508 2.300383 2.417981 23 H 4.088922 4.880683 4.238083 2.813821 3.170278 11 12 13 14 15 11 C 0.000000 12 H 1.089980 0.000000 13 H 1.090673 1.770320 0.000000 14 H 1.088385 1.763376 1.775091 0.000000 15 C 4.696591 5.239535 4.774587 5.411636 0.000000 16 H 4.493102 5.207717 4.613407 5.022732 1.087119 17 H 4.846086 5.405610 4.678569 5.637287 1.089518 18 H 5.716844 6.203626 5.848450 6.413700 1.089544 19 O 4.895537 4.950161 5.056012 5.845143 2.337851 20 O 4.986665 4.755834 5.264373 5.955054 3.540221 21 O 2.434901 3.371327 2.717358 2.697429 3.049068 22 O 2.899705 3.836057 3.385733 2.590146 4.276236 23 H 3.027001 4.056219 3.262765 2.583008 4.783212 16 17 18 19 20 16 H 0.000000 17 H 1.767302 0.000000 18 H 1.774883 1.771293 0.000000 19 O 3.310829 2.559712 2.560638 0.000000 20 O 4.410823 3.797219 3.777015 1.300481 0.000000 21 O 2.409931 3.411101 4.011298 4.344058 4.988018 22 O 3.464317 4.752824 5.114367 5.615866 6.157330 23 H 3.950103 5.080218 5.681516 6.203021 6.784247 21 22 23 21 O 0.000000 22 O 1.434052 0.000000 23 H 1.862139 0.962369 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.256520 0.197100 2.022021 2 6 0 -1.159806 -0.707428 1.424044 3 1 0 -0.238791 -1.220501 1.698350 4 1 0 -1.998465 -1.366361 1.645282 5 6 0 -1.137625 -0.379829 -0.054078 6 6 0 -0.130433 0.706365 -0.423173 7 1 0 -0.530916 1.654392 -0.062158 8 1 0 -0.056193 0.774736 -1.510721 9 6 0 1.261300 0.570306 0.172599 10 1 0 1.198354 0.479871 1.259306 11 6 0 2.144515 1.745771 -0.196194 12 1 0 1.738321 2.666261 0.223044 13 1 0 2.203972 1.854659 -1.279789 14 1 0 3.147279 1.606102 0.203228 15 6 0 -1.050212 -1.620383 -0.917787 16 1 0 -0.094347 -2.110246 -0.749904 17 1 0 -1.125377 -1.358490 -1.972686 18 1 0 -1.856083 -2.310475 -0.669892 19 8 0 -2.481634 0.160111 -0.421383 20 8 0 -2.795819 1.231332 0.245719 21 8 0 1.783767 -0.658256 -0.334953 22 8 0 2.952855 -0.966195 0.436353 23 1 0 3.628984 -0.891796 -0.244433 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1914218 0.7849462 0.6815382 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 601.6728089951 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 601.6570021392 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.57D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p065.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001094 -0.001090 0.000910 Ang= 0.21 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.186091836 A.U. after 16 cycles NFock= 16 Conv=0.89D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000084635 -0.000216319 0.000192101 2 6 0.000117932 -0.000658187 0.001074383 3 1 -0.000486702 -0.000208553 0.000125799 4 1 0.000071614 0.000025226 0.000224256 5 6 -0.003839424 0.000545349 -0.001966309 6 6 0.000391870 0.001238680 0.000455532 7 1 -0.000027883 -0.000091622 -0.000286083 8 1 0.000232623 0.000174874 -0.000035450 9 6 -0.001427892 -0.001486419 -0.003088031 10 1 0.000167089 0.000352017 -0.000079175 11 6 0.000425204 0.000563806 0.000341799 12 1 0.000315341 0.000010211 -0.000089960 13 1 -0.000005115 0.000050498 -0.000038474 14 1 0.000165539 0.000581798 0.000035477 15 6 0.000801320 -0.001017208 -0.000188952 16 1 -0.000412553 -0.000216935 -0.000264093 17 1 0.000003462 -0.000174768 -0.000066330 18 1 0.000007282 -0.000110541 -0.000126183 19 8 0.001574682 0.003780362 0.004285138 20 8 -0.000893477 -0.003045688 -0.002805582 21 8 0.003764056 0.001057565 0.006498286 22 8 -0.002554132 -0.000538303 -0.006169483 23 1 0.001524529 -0.000615843 0.001971337 ------------------------------------------------------------------- Cartesian Forces: Max 0.006498286 RMS 0.001711767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006429143 RMS 0.001153905 Search for a local minimum. Step number 2 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.02D-03 DEPred=-2.13D-03 R= 9.47D-01 TightC=F SS= 1.41D+00 RLast= 1.62D-01 DXNew= 5.0454D-01 4.8649D-01 Trust test= 9.47D-01 RLast= 1.62D-01 DXMaxT set to 4.86D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00230 0.00321 0.00400 0.00413 Eigenvalues --- 0.00423 0.00523 0.01150 0.03140 0.03500 Eigenvalues --- 0.04277 0.04770 0.04926 0.05623 0.05627 Eigenvalues --- 0.05677 0.05706 0.05785 0.05793 0.06286 Eigenvalues --- 0.07098 0.07379 0.08878 0.12616 0.15663 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16241 0.16367 Eigenvalues --- 0.16417 0.17011 0.19561 0.22200 0.23892 Eigenvalues --- 0.25047 0.28552 0.29247 0.29675 0.29777 Eigenvalues --- 0.30282 0.32559 0.33959 0.34042 0.34067 Eigenvalues --- 0.34115 0.34150 0.34193 0.34210 0.34266 Eigenvalues --- 0.34303 0.34333 0.34483 0.35449 0.37383 Eigenvalues --- 0.40736 0.52439 0.59307 RFO step: Lambda=-6.40333951D-04 EMin= 2.29407620D-03 Quartic linear search produced a step of -0.04363. Iteration 1 RMS(Cart)= 0.03112925 RMS(Int)= 0.00033962 Iteration 2 RMS(Cart)= 0.00043338 RMS(Int)= 0.00000607 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000607 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05720 -0.00008 0.00045 -0.00223 -0.00178 2.05542 R2 2.05864 -0.00028 0.00043 -0.00265 -0.00223 2.05641 R3 2.05840 -0.00003 0.00049 -0.00223 -0.00174 2.05667 R4 2.86133 0.00181 0.00103 0.00127 0.00230 2.86363 R5 2.88484 0.00300 0.00121 0.00473 0.00594 2.89078 R6 2.86130 0.00164 0.00097 0.00096 0.00193 2.86323 R7 2.82374 -0.00071 0.00142 -0.00842 -0.00700 2.81674 R8 2.06099 -0.00016 0.00044 -0.00239 -0.00195 2.05904 R9 2.06400 0.00006 0.00045 -0.00179 -0.00134 2.06265 R10 2.87237 0.00193 0.00113 0.00135 0.00248 2.87485 R11 2.06411 -0.00012 0.00037 -0.00197 -0.00160 2.06251 R12 2.86454 0.00140 0.00098 0.00020 0.00118 2.86572 R13 2.69903 0.00026 0.00105 -0.00398 -0.00293 2.69610 R14 2.05976 -0.00014 0.00052 -0.00269 -0.00217 2.05760 R15 2.06107 0.00004 0.00050 -0.00207 -0.00157 2.05950 R16 2.05675 0.00009 0.00048 -0.00189 -0.00140 2.05535 R17 2.05436 -0.00030 0.00045 -0.00283 -0.00238 2.05198 R18 2.05889 0.00002 0.00049 -0.00209 -0.00160 2.05729 R19 2.05894 0.00004 0.00048 -0.00203 -0.00154 2.05740 R20 2.45755 -0.00373 0.00149 -0.01227 -0.01078 2.44677 R21 2.70997 -0.00285 0.00206 -0.01639 -0.01433 2.69563 R22 1.81861 -0.00037 0.00097 -0.00492 -0.00395 1.81466 A1 1.90512 -0.00022 -0.00012 0.00019 0.00007 1.90518 A2 1.89934 -0.00025 -0.00028 -0.00015 -0.00043 1.89891 A3 1.93666 0.00034 0.00025 0.00143 0.00168 1.93834 A4 1.89113 -0.00036 -0.00022 -0.00224 -0.00245 1.88868 A5 1.91274 0.00030 0.00028 0.00047 0.00075 1.91349 A6 1.91818 0.00017 0.00008 0.00020 0.00027 1.91845 A7 1.98191 0.00070 0.00036 0.00308 0.00344 1.98535 A8 1.96106 -0.00055 0.00006 -0.00504 -0.00498 1.95609 A9 1.88070 -0.00017 -0.00021 0.00036 0.00014 1.88084 A10 1.98991 -0.00020 0.00009 -0.00199 -0.00189 1.98802 A11 1.85135 -0.00001 -0.00015 0.00310 0.00295 1.85430 A12 1.78008 0.00019 -0.00029 0.00102 0.00073 1.78081 A13 1.87149 -0.00079 -0.00007 -0.00243 -0.00249 1.86900 A14 1.90724 -0.00071 -0.00012 -0.00099 -0.00111 1.90612 A15 2.03268 0.00282 0.00068 0.01060 0.01128 2.04396 A16 1.87564 0.00031 -0.00027 -0.00264 -0.00293 1.87271 A17 1.85905 -0.00073 -0.00010 -0.00208 -0.00218 1.85687 A18 1.91097 -0.00104 -0.00019 -0.00340 -0.00360 1.90736 A19 1.92261 -0.00011 0.00003 -0.00323 -0.00322 1.91939 A20 1.94842 -0.00063 0.00016 -0.00215 -0.00201 1.94641 A21 1.84694 0.00134 -0.00001 0.01188 0.01187 1.85880 A22 1.91753 0.00003 -0.00008 -0.00593 -0.00603 1.91150 A23 1.87907 -0.00029 -0.00023 -0.00074 -0.00097 1.87810 A24 1.94704 -0.00029 0.00012 0.00075 0.00086 1.94790 A25 1.92214 0.00024 0.00016 0.00026 0.00042 1.92256 A26 1.92932 -0.00012 0.00019 -0.00143 -0.00123 1.92809 A27 1.92626 0.00073 0.00013 0.00413 0.00426 1.93051 A28 1.89456 -0.00014 -0.00015 -0.00077 -0.00092 1.89364 A29 1.88658 -0.00052 -0.00020 -0.00248 -0.00268 1.88390 A30 1.90413 -0.00022 -0.00014 0.00018 0.00004 1.90417 A31 1.90907 0.00057 0.00022 0.00274 0.00296 1.91203 A32 1.92984 0.00014 0.00016 0.00010 0.00026 1.93010 A33 1.92458 0.00007 0.00013 -0.00043 -0.00030 1.92427 A34 1.89494 -0.00029 -0.00015 -0.00046 -0.00062 1.89432 A35 1.90689 -0.00032 -0.00014 -0.00125 -0.00139 1.90550 A36 1.89812 -0.00019 -0.00022 -0.00075 -0.00097 1.89715 A37 1.97018 0.00491 0.00069 0.01564 0.01633 1.98651 A38 1.86690 0.00643 0.00047 0.02241 0.02288 1.88978 A39 1.74739 0.00462 0.00025 0.02637 0.02661 1.77400 D1 0.88403 0.00009 0.00009 -0.01715 -0.01706 0.86697 D2 -3.10837 -0.00006 0.00063 -0.02188 -0.02126 -3.12963 D3 -1.16113 -0.00020 0.00020 -0.02302 -0.02282 -1.18395 D4 -1.22118 -0.00005 -0.00010 -0.01862 -0.01871 -1.23989 D5 1.06960 -0.00020 0.00044 -0.02335 -0.02291 1.04669 D6 3.01684 -0.00034 0.00001 -0.02449 -0.02448 2.99237 D7 2.98560 0.00011 -0.00005 -0.01629 -0.01633 2.96927 D8 -1.00680 -0.00004 0.00049 -0.02102 -0.02053 -1.02734 D9 0.94044 -0.00019 0.00006 -0.02215 -0.02210 0.91834 D10 -1.27071 -0.00048 0.00056 -0.03689 -0.03633 -1.30705 D11 2.98456 -0.00005 0.00098 -0.03194 -0.03097 2.95360 D12 0.80856 -0.00021 0.00081 -0.03465 -0.03385 0.77471 D13 2.73598 -0.00016 0.00003 -0.03063 -0.03059 2.70539 D14 0.70807 0.00026 0.00045 -0.02568 -0.02523 0.68285 D15 -1.46793 0.00010 0.00028 -0.02839 -0.02811 -1.49604 D16 0.79147 -0.00029 0.00041 -0.03271 -0.03229 0.75918 D17 -1.23644 0.00013 0.00083 -0.02776 -0.02693 -1.26337 D18 2.87074 -0.00003 0.00067 -0.03047 -0.02981 2.84093 D19 -1.14339 -0.00016 -0.00044 0.00620 0.00575 -1.13764 D20 3.05385 -0.00024 -0.00049 0.00498 0.00448 3.05833 D21 0.95403 -0.00015 -0.00039 0.00612 0.00572 0.95975 D22 1.14336 0.00015 0.00023 0.00399 0.00423 1.14758 D23 -0.94258 0.00006 0.00018 0.00277 0.00296 -0.93963 D24 -3.04241 0.00015 0.00028 0.00392 0.00420 -3.03821 D25 3.13060 0.00016 -0.00007 0.00737 0.00730 3.13790 D26 1.04466 0.00008 -0.00012 0.00615 0.00603 1.05069 D27 -1.05516 0.00017 -0.00002 0.00729 0.00727 -1.04789 D28 1.03934 0.00035 0.00040 -0.02893 -0.02853 1.01081 D29 -1.08884 -0.00039 0.00017 -0.03449 -0.03432 -1.12316 D30 3.10668 -0.00024 0.00025 -0.03399 -0.03374 3.07294 D31 -0.94677 -0.00025 0.00020 -0.01138 -0.01117 -0.95794 D32 -3.08214 0.00022 0.00017 -0.00007 0.00010 -3.08203 D33 1.07959 0.00008 -0.00006 -0.00735 -0.00741 1.07217 D34 1.13922 -0.00004 0.00047 -0.00942 -0.00895 1.13027 D35 -0.99615 0.00043 0.00044 0.00189 0.00233 -0.99383 D36 -3.11762 0.00029 0.00021 -0.00539 -0.00519 -3.12280 D37 -3.12087 -0.00059 0.00000 -0.01534 -0.01533 -3.13621 D38 1.02694 -0.00011 -0.00003 -0.00404 -0.00406 1.02289 D39 -1.09452 -0.00025 -0.00026 -0.01131 -0.01157 -1.10609 D40 1.10376 -0.00059 0.00001 -0.01407 -0.01405 1.08972 D41 -0.98970 -0.00050 -0.00003 -0.01237 -0.01239 -1.00209 D42 -3.09779 -0.00063 -0.00006 -0.01438 -0.01443 -3.11222 D43 -1.03452 -0.00004 -0.00008 -0.00434 -0.00442 -1.03894 D44 -3.12798 0.00005 -0.00012 -0.00264 -0.00276 -3.13074 D45 1.04711 -0.00008 -0.00015 -0.00465 -0.00480 1.04231 D46 -3.11697 0.00049 0.00019 0.00000 0.00019 -3.11679 D47 1.07274 0.00058 0.00015 0.00171 0.00185 1.07459 D48 -1.03535 0.00045 0.00012 -0.00030 -0.00019 -1.03554 D49 -2.91598 -0.00016 0.00014 0.00090 0.00105 -2.91493 D50 -0.86027 0.00025 0.00006 0.00285 0.00291 -0.85736 D51 1.24485 -0.00009 -0.00012 -0.00450 -0.00463 1.24022 D52 -1.99858 0.00002 -0.00477 0.03284 0.02808 -1.97050 Item Value Threshold Converged? Maximum Force 0.006429 0.000450 NO RMS Force 0.001154 0.000300 NO Maximum Displacement 0.111732 0.001800 NO RMS Displacement 0.031158 0.001200 NO Predicted change in Energy=-3.276846D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.216368 0.161317 2.032782 2 6 0 -1.156621 -0.733740 1.417673 3 1 0 -0.250469 -1.280816 1.670233 4 1 0 -2.011201 -1.369886 1.640148 5 6 0 -1.144835 -0.381755 -0.056202 6 6 0 -0.124915 0.697471 -0.423800 7 1 0 -0.526602 1.649031 -0.076811 8 1 0 -0.041241 0.757401 -1.510447 9 6 0 1.265370 0.572246 0.181006 10 1 0 1.194422 0.505929 1.268110 11 6 0 2.145121 1.747664 -0.198621 12 1 0 1.726234 2.672361 0.195115 13 1 0 2.217780 1.834964 -1.282528 14 1 0 3.143327 1.628589 0.216560 15 6 0 -1.078736 -1.613958 -0.935412 16 1 0 -0.131064 -2.120791 -0.780075 17 1 0 -1.156151 -1.339199 -1.985990 18 1 0 -1.892603 -2.294847 -0.691818 19 8 0 -2.483713 0.174935 -0.401537 20 8 0 -2.813501 1.214614 0.296141 21 8 0 1.803642 -0.661312 -0.292398 22 8 0 2.965107 -0.967225 0.477166 23 1 0 3.660420 -0.883904 -0.179895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087684 0.000000 3 H 1.773175 1.088204 0.000000 4 H 1.769323 1.088341 1.763240 0.000000 5 C 2.159606 1.515368 2.142143 2.145833 0.000000 6 C 2.741082 2.550256 2.883463 3.477345 1.529736 7 H 2.671975 2.882361 3.422340 3.777015 2.122905 8 H 3.780305 3.470080 3.783494 4.281628 2.151841 9 C 3.123613 3.016783 2.819469 4.078835 2.602974 10 H 2.552526 2.662057 2.332782 3.732709 2.830885 11 C 4.335351 4.435230 4.289890 5.511371 3.921545 12 H 4.282671 4.626772 4.659499 5.691775 4.199264 13 H 5.058236 5.027515 4.951680 6.057837 4.210095 14 H 4.945553 5.051021 4.700602 6.130793 4.743860 15 C 3.461317 2.513535 2.754341 2.750013 1.515158 16 H 3.781279 2.793882 2.593033 3.155354 2.139152 17 H 4.290187 3.457095 3.767179 3.725713 2.154277 18 H 3.730078 2.725560 3.050270 2.511511 2.150136 19 O 2.744496 2.428249 3.376214 2.603501 1.490556 20 O 2.583832 2.792699 3.832027 3.021536 2.336019 21 O 3.899185 3.419466 2.907762 4.334725 2.971104 22 O 4.601987 4.234112 3.444079 5.126237 4.185556 23 H 5.456326 5.077268 4.344602 5.976289 4.833004 6 7 8 9 10 6 C 0.000000 7 H 1.089597 0.000000 8 H 1.091510 1.756671 0.000000 9 C 1.521303 2.106442 2.145350 0.000000 10 H 2.154043 2.465242 3.051308 1.091433 0.000000 11 C 2.511309 2.676317 2.735267 1.516472 2.144070 12 H 2.776689 2.489261 3.114480 2.150134 2.475393 13 H 2.742175 3.003325 2.513219 2.154872 3.052761 14 H 3.458098 3.681693 3.725989 2.154958 2.482812 15 C 2.552298 3.418939 2.651490 3.394217 3.810076 16 H 2.840699 3.855203 2.970774 3.182162 3.584917 17 H 2.766209 3.601502 2.421755 3.770048 4.418016 18 H 3.485760 4.218811 3.662500 4.353715 4.606017 19 O 2.416086 2.471577 2.744926 3.814818 4.052895 20 O 2.830945 2.357481 3.340393 4.130748 4.184544 21 O 2.362814 3.288495 2.626782 1.426715 2.041761 22 O 3.623698 4.398149 3.995381 2.312312 2.435385 23 H 4.109622 4.894644 4.262223 2.826109 3.179544 11 12 13 14 15 11 C 0.000000 12 H 1.088834 0.000000 13 H 1.089841 1.768129 0.000000 14 H 1.087644 1.760134 1.773835 0.000000 15 C 4.715571 5.245806 4.783573 5.446739 0.000000 16 H 4.525931 5.232099 4.627907 5.076688 1.085860 17 H 4.860227 5.399813 4.685465 5.669612 1.088669 18 H 5.734837 6.209331 5.856580 6.448185 1.088727 19 O 4.892930 4.931206 5.063189 5.844547 2.336476 20 O 5.011673 4.769112 5.309503 5.971725 3.539343 21 O 2.434865 3.370020 2.717216 2.701377 3.103080 22 O 2.915422 3.854989 3.392239 2.614943 4.332009 23 H 3.036714 4.065554 3.269442 2.595609 4.854213 16 17 18 19 20 16 H 0.000000 17 H 1.765198 0.000000 18 H 1.772316 1.769324 0.000000 19 O 3.308868 2.562326 2.556070 0.000000 20 O 4.413461 3.804851 3.760377 1.294777 0.000000 21 O 2.472043 3.476804 4.060813 4.369513 5.018315 22 O 3.535200 4.815628 5.169763 5.636159 6.179442 23 H 4.033045 5.164168 5.752294 6.238641 6.822173 21 22 23 21 O 0.000000 22 O 1.426468 0.000000 23 H 1.873453 0.960277 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.208991 0.159179 2.023989 2 6 0 -1.153146 -0.733509 1.405084 3 1 0 -0.247516 -1.283690 1.652717 4 1 0 -2.008531 -1.368584 1.627531 5 6 0 -1.144934 -0.375575 -0.067383 6 6 0 -0.123619 0.702783 -0.433651 7 1 0 -0.522068 1.653849 -0.081611 8 1 0 -0.043042 0.766928 -1.520290 9 6 0 1.268167 0.571905 0.166489 10 1 0 1.200303 0.501340 1.253522 11 6 0 2.149502 1.746825 -0.211000 12 1 0 1.733930 2.670879 0.187728 13 1 0 2.219135 1.838355 -1.294757 14 1 0 3.148661 1.623769 0.200712 15 6 0 -1.084305 -1.604349 -0.951770 16 1 0 -0.137350 -2.113989 -0.801318 17 1 0 -1.164212 -1.325152 -2.000991 18 1 0 -1.899017 -2.284346 -0.708507 19 8 0 -2.483543 0.185592 -0.406460 20 8 0 -2.808846 1.223188 0.296406 21 8 0 1.802172 -0.660958 -0.313514 22 8 0 2.965212 -0.972664 0.451332 23 1 0 3.658756 -0.888279 -0.207460 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1872973 0.7777530 0.6767981 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 600.6925519429 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 600.6767538907 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.56D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p065.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004403 -0.001038 0.000955 Ang= -0.53 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.186329654 A.U. after 15 cycles NFock= 15 Conv=0.93D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000121149 0.000236169 0.000547735 2 6 0.000490573 0.000076713 0.000438266 3 1 0.000629054 -0.000115143 0.000114953 4 1 -0.000546801 -0.000228131 0.000131327 5 6 -0.001397825 0.000104513 0.000029968 6 6 0.000333688 -0.000349428 -0.000224203 7 1 -0.000078904 0.000640578 0.000346227 8 1 -0.000010937 0.000099785 -0.000598377 9 6 0.000430860 -0.000475390 0.000374941 10 1 -0.000186397 -0.000072120 0.000902066 11 6 -0.000078197 0.000229736 -0.000199421 12 1 -0.000079237 0.000620931 0.000204827 13 1 0.000179372 0.000149367 -0.000652784 14 1 0.000602648 0.000018517 0.000248471 15 6 0.000296819 0.000185174 -0.000257532 16 1 0.000782342 -0.000289626 0.000109382 17 1 -0.000112542 0.000000679 -0.000638868 18 1 -0.000330734 -0.000455774 0.000085645 19 8 0.000258490 -0.001061238 -0.000797547 20 8 0.000266190 0.001037860 0.000394961 21 8 0.000242116 -0.001022375 -0.000034709 22 8 -0.002656989 0.000191939 0.000904741 23 1 0.001087560 0.000477265 -0.001430068 ------------------------------------------------------------------- Cartesian Forces: Max 0.002656989 RMS 0.000600103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001807199 RMS 0.000495715 Search for a local minimum. Step number 3 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.38D-04 DEPred=-3.28D-04 R= 7.26D-01 TightC=F SS= 1.41D+00 RLast= 1.43D-01 DXNew= 8.1817D-01 4.2753D-01 Trust test= 7.26D-01 RLast= 1.43D-01 DXMaxT set to 4.86D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00226 0.00272 0.00317 0.00399 0.00416 Eigenvalues --- 0.00432 0.00498 0.01150 0.03084 0.03421 Eigenvalues --- 0.04363 0.04764 0.04922 0.05609 0.05611 Eigenvalues --- 0.05678 0.05699 0.05765 0.05792 0.06257 Eigenvalues --- 0.07163 0.07422 0.08985 0.12697 0.15223 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16063 0.16093 0.16414 Eigenvalues --- 0.16895 0.17047 0.19861 0.22198 0.24256 Eigenvalues --- 0.25136 0.28346 0.29285 0.29675 0.29787 Eigenvalues --- 0.30363 0.32560 0.33956 0.34052 0.34087 Eigenvalues --- 0.34114 0.34158 0.34194 0.34211 0.34262 Eigenvalues --- 0.34303 0.34335 0.34472 0.36237 0.37971 Eigenvalues --- 0.40808 0.53709 0.59826 RFO step: Lambda=-1.88572676D-04 EMin= 2.26224609D-03 Quartic linear search produced a step of -0.20775. Iteration 1 RMS(Cart)= 0.02706891 RMS(Int)= 0.00092635 Iteration 2 RMS(Cart)= 0.00090639 RMS(Int)= 0.00000286 Iteration 3 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000280 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000280 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05542 0.00051 0.00037 0.00005 0.00042 2.05584 R2 2.05641 0.00061 0.00046 0.00005 0.00051 2.05692 R3 2.05667 0.00059 0.00036 0.00024 0.00060 2.05727 R4 2.86363 0.00120 -0.00048 0.00392 0.00345 2.86708 R5 2.89078 0.00026 -0.00123 0.00330 0.00207 2.89285 R6 2.86323 0.00089 -0.00040 0.00294 0.00254 2.86578 R7 2.81674 -0.00039 0.00145 -0.00519 -0.00373 2.81301 R8 2.05904 0.00070 0.00041 0.00040 0.00081 2.05984 R9 2.06265 0.00060 0.00028 0.00050 0.00078 2.06343 R10 2.87485 -0.00030 -0.00051 0.00002 -0.00049 2.87436 R11 2.06251 0.00092 0.00033 0.00111 0.00144 2.06395 R12 2.86572 0.00125 -0.00024 0.00351 0.00326 2.86898 R13 2.69610 -0.00001 0.00061 -0.00198 -0.00137 2.69473 R14 2.05760 0.00063 0.00045 0.00011 0.00056 2.05816 R15 2.05950 0.00067 0.00033 0.00052 0.00084 2.06035 R16 2.05535 0.00065 0.00029 0.00054 0.00083 2.05618 R17 2.05198 0.00083 0.00049 0.00046 0.00096 2.05293 R18 2.05729 0.00063 0.00033 0.00039 0.00072 2.05801 R19 2.05740 0.00055 0.00032 0.00025 0.00058 2.05797 R20 2.44677 0.00098 0.00224 -0.00500 -0.00276 2.44401 R21 2.69563 -0.00170 0.00298 -0.01188 -0.00891 2.68673 R22 1.81466 0.00181 0.00082 0.00023 0.00105 1.81571 A1 1.90518 -0.00016 -0.00001 -0.00073 -0.00074 1.90444 A2 1.89891 -0.00022 0.00009 -0.00139 -0.00130 1.89761 A3 1.93834 0.00045 -0.00035 0.00286 0.00251 1.94085 A4 1.88868 0.00015 0.00051 -0.00019 0.00032 1.88900 A5 1.91349 -0.00016 -0.00016 -0.00040 -0.00056 1.91293 A6 1.91845 -0.00008 -0.00006 -0.00024 -0.00030 1.91815 A7 1.98535 -0.00016 -0.00071 -0.00080 -0.00152 1.98383 A8 1.95609 0.00018 0.00103 -0.00206 -0.00105 1.95504 A9 1.88084 0.00026 -0.00003 0.00419 0.00416 1.88500 A10 1.98802 -0.00026 0.00039 -0.00433 -0.00394 1.98408 A11 1.85430 -0.00014 -0.00061 0.00072 0.00012 1.85442 A12 1.78081 0.00018 -0.00015 0.00363 0.00348 1.78429 A13 1.86900 0.00056 0.00052 0.00202 0.00254 1.87153 A14 1.90612 0.00040 0.00023 -0.00037 -0.00014 1.90598 A15 2.04396 -0.00146 -0.00234 -0.00009 -0.00243 2.04152 A16 1.87271 -0.00020 0.00061 -0.00023 0.00038 1.87309 A17 1.85687 0.00035 0.00045 0.00055 0.00101 1.85788 A18 1.90736 0.00043 0.00075 -0.00177 -0.00102 1.90634 A19 1.91939 0.00005 0.00067 -0.00144 -0.00077 1.91862 A20 1.94641 0.00051 0.00042 0.00027 0.00069 1.94710 A21 1.85880 -0.00115 -0.00246 -0.00068 -0.00315 1.85566 A22 1.91150 -0.00019 0.00125 -0.00109 0.00017 1.91167 A23 1.87810 0.00020 0.00020 0.00057 0.00077 1.87886 A24 1.94790 0.00055 -0.00018 0.00238 0.00220 1.95010 A25 1.92256 0.00021 -0.00009 0.00122 0.00113 1.92369 A26 1.92809 0.00019 0.00026 0.00033 0.00059 1.92868 A27 1.93051 0.00002 -0.00088 0.00205 0.00117 1.93168 A28 1.89364 -0.00015 0.00019 -0.00073 -0.00054 1.89310 A29 1.88390 -0.00016 0.00056 -0.00237 -0.00181 1.88209 A30 1.90417 -0.00012 -0.00001 -0.00064 -0.00064 1.90352 A31 1.91203 -0.00019 -0.00062 0.00037 -0.00025 1.91178 A32 1.93010 0.00022 -0.00005 0.00125 0.00120 1.93130 A33 1.92427 0.00017 0.00006 0.00069 0.00076 1.92503 A34 1.89432 -0.00004 0.00013 -0.00061 -0.00048 1.89384 A35 1.90550 -0.00002 0.00029 -0.00094 -0.00065 1.90485 A36 1.89715 -0.00015 0.00020 -0.00081 -0.00061 1.89654 A37 1.98651 -0.00090 -0.00339 0.00542 0.00202 1.98853 A38 1.88978 -0.00115 -0.00475 0.00816 0.00340 1.89318 A39 1.77400 -0.00065 -0.00553 0.01059 0.00506 1.77906 D1 0.86697 0.00013 0.00354 0.00007 0.00361 0.87059 D2 -3.12963 -0.00022 0.00442 -0.00877 -0.00436 -3.13399 D3 -1.18395 0.00023 0.00474 -0.00313 0.00161 -1.18234 D4 -1.23989 0.00014 0.00389 -0.00060 0.00329 -1.23660 D5 1.04669 -0.00021 0.00476 -0.00944 -0.00468 1.04201 D6 2.99237 0.00024 0.00509 -0.00380 0.00128 2.99365 D7 2.96927 0.00009 0.00339 0.00002 0.00342 2.97268 D8 -1.02734 -0.00026 0.00427 -0.00882 -0.00455 -1.03189 D9 0.91834 0.00019 0.00459 -0.00318 0.00141 0.91975 D10 -1.30705 0.00013 0.00755 0.01311 0.02066 -1.28638 D11 2.95360 -0.00015 0.00643 0.01249 0.01892 2.97252 D12 0.77471 0.00006 0.00703 0.01530 0.02233 0.79704 D13 2.70539 0.00027 0.00636 0.02096 0.02731 2.73270 D14 0.68285 0.00000 0.00524 0.02034 0.02557 0.70842 D15 -1.49604 0.00021 0.00584 0.02315 0.02898 -1.46706 D16 0.75918 0.00026 0.00671 0.01829 0.02500 0.78418 D17 -1.26337 -0.00001 0.00559 0.01767 0.02326 -1.24011 D18 2.84093 0.00020 0.00619 0.02048 0.02667 2.86760 D19 -1.13764 0.00021 -0.00119 -0.00152 -0.00272 -1.14036 D20 3.05833 0.00024 -0.00093 -0.00178 -0.00271 3.05562 D21 0.95975 0.00018 -0.00119 -0.00202 -0.00321 0.95654 D22 1.14758 -0.00009 -0.00088 -0.00858 -0.00946 1.13812 D23 -0.93963 -0.00006 -0.00061 -0.00884 -0.00945 -0.94908 D24 -3.03821 -0.00012 -0.00087 -0.00908 -0.00995 -3.04816 D25 3.13790 -0.00027 -0.00152 -0.00749 -0.00901 3.12889 D26 1.05069 -0.00024 -0.00125 -0.00775 -0.00900 1.04169 D27 -1.04789 -0.00030 -0.00151 -0.00799 -0.00950 -1.05739 D28 1.01081 0.00017 0.00593 0.09052 0.09644 1.10724 D29 -1.12316 0.00029 0.00713 0.08876 0.09589 -1.02727 D30 3.07294 0.00056 0.00701 0.09165 0.09867 -3.11158 D31 -0.95794 0.00003 0.00232 -0.01718 -0.01486 -0.97280 D32 -3.08203 -0.00011 -0.00002 -0.01499 -0.01501 -3.09704 D33 1.07217 -0.00035 0.00154 -0.01763 -0.01608 1.05609 D34 1.13027 0.00009 0.00186 -0.01423 -0.01237 1.11790 D35 -0.99383 -0.00005 -0.00048 -0.01203 -0.01252 -1.00634 D36 -3.12280 -0.00029 0.00108 -0.01467 -0.01359 -3.13639 D37 -3.13621 0.00025 0.00319 -0.01507 -0.01189 3.13509 D38 1.02289 0.00011 0.00084 -0.01288 -0.01204 1.01085 D39 -1.10609 -0.00012 0.00240 -0.01552 -0.01311 -1.11920 D40 1.08972 0.00037 0.00292 -0.00522 -0.00230 1.08742 D41 -1.00209 0.00030 0.00257 -0.00531 -0.00273 -1.00482 D42 -3.11222 0.00032 0.00300 -0.00608 -0.00309 -3.11531 D43 -1.03894 0.00010 0.00092 -0.00282 -0.00190 -1.04084 D44 -3.13074 0.00002 0.00057 -0.00291 -0.00234 -3.13308 D45 1.04231 0.00004 0.00100 -0.00369 -0.00269 1.03962 D46 -3.11679 -0.00037 -0.00004 -0.00431 -0.00434 -3.12113 D47 1.07459 -0.00044 -0.00038 -0.00440 -0.00478 1.06981 D48 -1.03554 -0.00042 0.00004 -0.00517 -0.00513 -1.04067 D49 -2.91493 0.00024 -0.00022 0.00241 0.00218 -2.91274 D50 -0.85736 -0.00020 -0.00061 0.00066 0.00005 -0.85731 D51 1.24022 0.00003 0.00096 0.00110 0.00207 1.24230 D52 -1.97050 0.00043 -0.00583 0.07909 0.07326 -1.89724 Item Value Threshold Converged? Maximum Force 0.001807 0.000450 NO RMS Force 0.000496 0.000300 NO Maximum Displacement 0.161776 0.001800 NO RMS Displacement 0.027128 0.001200 NO Predicted change in Energy=-1.148199D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.235814 0.153521 2.047300 2 6 0 -1.164041 -0.738361 1.428487 3 1 0 -0.253094 -1.276803 1.683504 4 1 0 -2.013365 -1.383802 1.645816 5 6 0 -1.149392 -0.383141 -0.046463 6 6 0 -0.134272 0.704695 -0.406445 7 1 0 -0.531988 1.651300 -0.040508 8 1 0 -0.060321 0.781527 -1.493145 9 6 0 1.261576 0.567685 0.182121 10 1 0 1.201410 0.496537 1.270337 11 6 0 2.146458 1.740114 -0.201704 12 1 0 1.737947 2.666941 0.198687 13 1 0 2.210678 1.831130 -1.286286 14 1 0 3.148106 1.614565 0.204329 15 6 0 -1.060352 -1.614661 -0.926926 16 1 0 -0.104586 -2.106193 -0.768499 17 1 0 -1.138666 -1.341705 -1.978304 18 1 0 -1.863517 -2.309746 -0.686563 19 8 0 -2.488106 0.162367 -0.401619 20 8 0 -2.785829 1.262047 0.210532 21 8 0 1.781900 -0.667846 -0.303857 22 8 0 2.945139 -0.992893 0.446214 23 1 0 3.643531 -0.848186 -0.197607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087904 0.000000 3 H 1.773109 1.088475 0.000000 4 H 1.768936 1.088658 1.763923 0.000000 5 C 2.163173 1.517193 2.143541 2.147458 0.000000 6 C 2.745552 2.551433 2.882419 3.479164 1.530831 7 H 2.664143 2.875399 3.409368 3.774919 2.126071 8 H 3.782979 3.473355 3.790117 4.284403 2.153002 9 C 3.144420 3.023707 2.819665 4.083619 2.601747 10 H 2.580967 2.673077 2.330455 3.743185 2.834443 11 C 4.360626 4.445195 4.291112 5.520535 3.923638 12 H 4.310209 4.640045 4.660691 5.707455 4.207116 13 H 5.079909 5.035972 4.954702 6.064285 4.210728 14 H 4.974932 5.062552 4.702779 6.140755 4.745758 15 C 3.464574 2.515278 2.753208 2.753276 1.516504 16 H 3.783479 2.796455 2.592732 3.161361 2.140529 17 H 4.295419 3.459898 3.767929 3.728420 2.156610 18 H 3.733055 2.726161 3.045924 2.513925 2.152093 19 O 2.750549 2.431820 3.378495 2.609216 1.488580 20 O 2.646713 2.848726 3.876874 3.107612 2.334656 21 O 3.912694 3.418268 2.908888 4.326413 2.956312 22 O 4.621483 4.232612 3.440957 5.116504 4.168898 23 H 5.463610 5.076317 4.348100 5.973740 4.817803 6 7 8 9 10 6 C 0.000000 7 H 1.090023 0.000000 8 H 1.091920 1.757592 0.000000 9 C 1.521043 2.107287 2.144681 0.000000 10 H 2.153828 2.460988 3.051233 1.092198 0.000000 11 C 2.513113 2.684761 2.730675 1.518199 2.146277 12 H 2.778812 2.498268 3.106582 2.152691 2.479306 13 H 2.746228 3.017701 2.510358 2.157153 3.055501 14 H 3.460479 3.688412 3.724161 2.157649 2.485153 15 C 2.551066 3.425115 2.657515 3.374014 3.794824 16 H 2.834265 3.851156 2.977583 3.149556 3.554811 17 H 2.768989 3.616793 2.430292 3.751582 4.405537 18 H 3.486489 4.228504 3.668522 4.335946 4.593306 19 O 2.415509 2.484698 2.732934 3.816432 4.064436 20 O 2.778859 2.300943 3.249894 4.106632 4.196101 21 O 2.359260 3.286619 2.628472 1.425990 2.042264 22 O 3.618232 4.395346 3.992802 2.310743 2.436836 23 H 4.089847 4.868991 4.248871 2.796890 3.150729 11 12 13 14 15 11 C 0.000000 12 H 1.089129 0.000000 13 H 1.090288 1.768389 0.000000 14 H 1.088083 1.759566 1.774149 0.000000 15 C 4.697243 5.237327 4.764689 5.423906 0.000000 16 H 4.492498 5.207032 4.596854 5.036908 1.086366 17 H 4.842102 5.392906 4.665177 5.646223 1.089052 18 H 5.719821 6.206579 5.839999 6.427307 1.089032 19 O 4.899841 4.949019 5.064187 5.851747 2.339286 20 O 4.972518 4.736920 5.246847 5.944400 3.542109 21 O 2.437541 3.372727 2.719173 2.708168 3.059913 22 O 2.920105 3.861730 3.393537 2.626508 4.279727 23 H 2.990074 4.018012 3.227542 2.544041 4.821401 16 17 18 19 20 16 H 0.000000 17 H 1.765614 0.000000 18 H 1.772565 1.769493 0.000000 19 O 3.310912 2.563036 2.565666 0.000000 20 O 4.415044 3.779375 3.796465 1.293316 0.000000 21 O 2.417347 3.433302 4.016387 4.351065 4.985301 22 O 3.466380 4.762082 5.112774 5.619039 6.163139 23 H 3.994607 5.126778 5.718637 6.217702 6.779110 21 22 23 21 O 0.000000 22 O 1.421755 0.000000 23 H 1.873361 0.960832 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.223931 0.118815 2.050549 2 6 0 -1.151866 -0.762393 1.416662 3 1 0 -0.237827 -1.301680 1.658492 4 1 0 -1.997863 -1.414443 1.627129 5 6 0 -1.145358 -0.382661 -0.052227 6 6 0 -0.135809 0.714695 -0.398731 7 1 0 -0.535185 1.653635 -0.015272 8 1 0 -0.067199 0.809843 -1.484332 9 6 0 1.263246 0.573004 0.181045 10 1 0 1.208408 0.483563 1.268193 11 6 0 2.142147 1.754862 -0.187291 12 1 0 1.732208 2.673414 0.230337 13 1 0 2.200986 1.864123 -1.270494 14 1 0 3.146118 1.626230 0.211984 15 6 0 -1.056037 -1.599047 -0.953454 16 1 0 -0.097798 -2.089662 -0.807626 17 1 0 -1.140223 -1.308943 -1.999775 18 1 0 -1.855591 -2.300948 -0.720995 19 8 0 -2.487649 0.163798 -0.392096 20 8 0 -2.786430 1.252063 0.239628 21 8 0 1.785698 -0.652378 -0.327807 22 8 0 2.953571 -0.985609 0.411392 23 1 0 3.648435 -0.827683 -0.233140 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1751757 0.7854308 0.6795415 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 601.2931028792 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 601.2772697055 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.60D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p065.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.004243 0.000252 -0.000835 Ang= -0.50 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.186301150 A.U. after 16 cycles NFock= 16 Conv=0.32D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000095474 0.000613712 0.000292704 2 6 -0.000413416 0.000268483 -0.000338658 3 1 0.000398497 -0.000048767 0.000127632 4 1 -0.000349682 -0.000231495 0.000067839 5 6 0.001082822 0.000693995 -0.000854504 6 6 0.000654551 -0.000183071 -0.000086973 7 1 -0.000041937 0.000064119 0.000006366 8 1 -0.000195261 -0.000090686 -0.000406759 9 6 -0.000337300 0.000093762 0.000653351 10 1 0.000042505 -0.000071772 0.000479339 11 6 -0.000228689 -0.000300180 -0.000204104 12 1 -0.000131747 0.000320241 0.000174628 13 1 0.000074846 0.000043599 -0.000368826 14 1 0.000447511 0.000017209 0.000241736 15 6 -0.000252362 -0.000054520 0.000087541 16 1 0.000132502 -0.000055196 0.000136702 17 1 -0.000067156 0.000137648 -0.000283093 18 1 -0.000395453 -0.000297178 0.000029414 19 8 0.000202123 -0.002209345 -0.001356632 20 8 -0.000859554 0.001607368 0.001991683 21 8 -0.000180276 -0.000336913 -0.000970689 22 8 -0.000348276 -0.000240404 0.001735945 23 1 0.000861227 0.000259391 -0.001154640 ------------------------------------------------------------------- Cartesian Forces: Max 0.002209345 RMS 0.000622283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002506446 RMS 0.000408287 Search for a local minimum. Step number 4 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= 2.85D-05 DEPred=-1.15D-04 R=-2.48D-01 Trust test=-2.48D-01 RLast= 2.04D-01 DXMaxT set to 2.43D-01 ITU= -1 1 1 0 Eigenvalues --- 0.00236 0.00298 0.00380 0.00405 0.00427 Eigenvalues --- 0.00436 0.00774 0.01160 0.03131 0.03355 Eigenvalues --- 0.04352 0.04765 0.04925 0.05596 0.05598 Eigenvalues --- 0.05669 0.05687 0.05762 0.05800 0.06235 Eigenvalues --- 0.07332 0.07917 0.08994 0.12633 0.13734 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16039 0.16085 0.16554 Eigenvalues --- 0.16936 0.17574 0.19840 0.20934 0.23307 Eigenvalues --- 0.25055 0.28216 0.29114 0.29678 0.29787 Eigenvalues --- 0.30189 0.32480 0.33955 0.34050 0.34094 Eigenvalues --- 0.34120 0.34163 0.34201 0.34211 0.34263 Eigenvalues --- 0.34305 0.34348 0.34513 0.35316 0.38297 Eigenvalues --- 0.40775 0.53457 0.60539 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.63443453D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.44665 0.55335 Iteration 1 RMS(Cart)= 0.01706368 RMS(Int)= 0.00059980 Iteration 2 RMS(Cart)= 0.00059215 RMS(Int)= 0.00000150 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05584 0.00067 -0.00023 0.00128 0.00105 2.05689 R2 2.05692 0.00039 -0.00028 0.00111 0.00082 2.05774 R3 2.05727 0.00042 -0.00033 0.00119 0.00086 2.05812 R4 2.86708 0.00001 -0.00191 0.00273 0.00083 2.86791 R5 2.89285 0.00008 -0.00115 0.00155 0.00040 2.89325 R6 2.86578 0.00020 -0.00141 0.00229 0.00089 2.86666 R7 2.81301 0.00022 0.00207 -0.00140 0.00066 2.81367 R8 2.05984 0.00007 -0.00045 0.00100 0.00055 2.06040 R9 2.06343 0.00039 -0.00043 0.00123 0.00080 2.06423 R10 2.87436 0.00043 0.00027 0.00032 0.00059 2.87494 R11 2.06395 0.00048 -0.00080 0.00181 0.00102 2.06497 R12 2.86898 0.00020 -0.00181 0.00289 0.00108 2.87006 R13 2.69473 0.00053 0.00076 0.00007 0.00083 2.69556 R14 2.05816 0.00039 -0.00031 0.00117 0.00086 2.05902 R15 2.06035 0.00037 -0.00047 0.00131 0.00084 2.06119 R16 2.05618 0.00050 -0.00046 0.00140 0.00094 2.05712 R17 2.05293 0.00016 -0.00053 0.00124 0.00071 2.05364 R18 2.05801 0.00031 -0.00040 0.00116 0.00076 2.05877 R19 2.05797 0.00049 -0.00032 0.00121 0.00089 2.05886 R20 2.44401 0.00251 0.00153 0.00078 0.00231 2.44632 R21 2.68673 0.00072 0.00493 -0.00394 0.00099 2.68771 R22 1.81571 0.00144 -0.00058 0.00239 0.00181 1.81752 A1 1.90444 0.00003 0.00041 -0.00068 -0.00027 1.90417 A2 1.89761 0.00005 0.00072 -0.00104 -0.00032 1.89730 A3 1.94085 -0.00019 -0.00139 0.00129 -0.00010 1.94075 A4 1.88900 0.00006 -0.00018 0.00076 0.00058 1.88959 A5 1.91293 0.00005 0.00031 -0.00023 0.00008 1.91302 A6 1.91815 0.00001 0.00017 -0.00013 0.00003 1.91819 A7 1.98383 -0.00040 0.00084 -0.00199 -0.00114 1.98268 A8 1.95504 0.00056 0.00058 0.00032 0.00091 1.95595 A9 1.88500 -0.00073 -0.00230 0.00000 -0.00230 1.88270 A10 1.98408 -0.00007 0.00218 -0.00190 0.00028 1.98436 A11 1.85442 0.00090 -0.00007 0.00244 0.00237 1.85679 A12 1.78429 -0.00026 -0.00192 0.00184 -0.00009 1.78421 A13 1.87153 0.00003 -0.00140 0.00148 0.00007 1.87161 A14 1.90598 -0.00010 0.00008 0.00003 0.00011 1.90609 A15 2.04152 -0.00018 0.00135 -0.00284 -0.00149 2.04003 A16 1.87309 -0.00002 -0.00021 0.00049 0.00027 1.87337 A17 1.85788 -0.00006 -0.00056 0.00022 -0.00034 1.85754 A18 1.90634 0.00034 0.00056 0.00088 0.00145 1.90779 A19 1.91862 0.00004 0.00043 0.00007 0.00050 1.91912 A20 1.94710 -0.00019 -0.00038 0.00035 -0.00003 1.94707 A21 1.85566 0.00033 0.00174 -0.00275 -0.00101 1.85465 A22 1.91167 0.00008 -0.00009 0.00054 0.00045 1.91212 A23 1.87886 -0.00001 -0.00042 0.00077 0.00035 1.87921 A24 1.95010 -0.00024 -0.00122 0.00096 -0.00026 1.94984 A25 1.92369 -0.00004 -0.00063 0.00073 0.00010 1.92379 A26 1.92868 0.00007 -0.00033 0.00084 0.00052 1.92920 A27 1.93168 0.00004 -0.00065 0.00059 -0.00006 1.93162 A28 1.89310 0.00000 0.00030 -0.00031 -0.00001 1.89309 A29 1.88209 -0.00005 0.00100 -0.00143 -0.00042 1.88167 A30 1.90352 -0.00003 0.00036 -0.00050 -0.00015 1.90337 A31 1.91178 -0.00010 0.00014 -0.00055 -0.00041 1.91137 A32 1.93130 -0.00009 -0.00066 0.00072 0.00006 1.93136 A33 1.92503 0.00008 -0.00042 0.00077 0.00036 1.92539 A34 1.89384 0.00011 0.00027 -0.00009 0.00018 1.89402 A35 1.90485 0.00003 0.00036 -0.00032 0.00004 1.90489 A36 1.89654 -0.00002 0.00034 -0.00056 -0.00022 1.89632 A37 1.98853 -0.00035 -0.00112 -0.00015 -0.00127 1.98726 A38 1.89318 -0.00057 -0.00188 -0.00008 -0.00196 1.89122 A39 1.77906 -0.00048 -0.00280 0.00049 -0.00231 1.77675 D1 0.87059 0.00016 -0.00200 0.00715 0.00515 0.87574 D2 -3.13399 0.00020 0.00241 0.00293 0.00534 -3.12864 D3 -1.18234 -0.00024 -0.00089 0.00529 0.00440 -1.17794 D4 -1.23660 0.00021 -0.00182 0.00732 0.00550 -1.23111 D5 1.04201 0.00026 0.00259 0.00310 0.00569 1.04770 D6 2.99365 -0.00018 -0.00071 0.00546 0.00475 2.99840 D7 2.97268 0.00010 -0.00189 0.00660 0.00471 2.97740 D8 -1.03189 0.00015 0.00252 0.00239 0.00491 -1.02698 D9 0.91975 -0.00029 -0.00078 0.00475 0.00397 0.92372 D10 -1.28638 0.00025 -0.01143 0.00824 -0.00319 -1.28958 D11 2.97252 0.00031 -0.01047 0.00686 -0.00362 2.96890 D12 0.79704 0.00008 -0.01236 0.00783 -0.00453 0.79251 D13 2.73270 -0.00010 -0.01511 0.01142 -0.00369 2.72901 D14 0.70842 -0.00005 -0.01415 0.01004 -0.00411 0.70431 D15 -1.46706 -0.00028 -0.01604 0.01101 -0.00503 -1.47208 D16 0.78418 -0.00029 -0.01383 0.00872 -0.00512 0.77906 D17 -1.24011 -0.00023 -0.01287 0.00733 -0.00554 -1.24565 D18 2.86760 -0.00046 -0.01476 0.00830 -0.00646 2.86115 D19 -1.14036 -0.00018 0.00150 -0.00210 -0.00060 -1.14096 D20 3.05562 -0.00020 0.00150 -0.00209 -0.00059 3.05503 D21 0.95654 -0.00017 0.00178 -0.00237 -0.00059 0.95595 D22 1.13812 -0.00031 0.00523 -0.00636 -0.00113 1.13699 D23 -0.94908 -0.00032 0.00523 -0.00635 -0.00112 -0.95020 D24 -3.04816 -0.00029 0.00551 -0.00663 -0.00112 -3.04929 D25 3.12889 0.00057 0.00498 -0.00326 0.00173 3.13062 D26 1.04169 0.00055 0.00498 -0.00324 0.00174 1.04343 D27 -1.05739 0.00058 0.00526 -0.00352 0.00174 -1.05566 D28 1.10724 -0.00093 -0.05336 -0.02765 -0.08101 1.02623 D29 -1.02727 -0.00056 -0.05306 -0.02668 -0.07974 -1.10701 D30 -3.11158 -0.00073 -0.05460 -0.02640 -0.08100 3.09061 D31 -0.97280 0.00002 0.00822 -0.00575 0.00248 -0.97033 D32 -3.09704 0.00003 0.00831 -0.00672 0.00159 -3.09546 D33 1.05609 0.00021 0.00890 -0.00631 0.00258 1.05867 D34 1.11790 -0.00010 0.00684 -0.00547 0.00138 1.11927 D35 -1.00634 -0.00010 0.00693 -0.00644 0.00049 -1.00585 D36 -3.13639 0.00009 0.00752 -0.00604 0.00148 -3.13491 D37 3.13509 0.00001 0.00658 -0.00435 0.00224 3.13732 D38 1.01085 0.00001 0.00666 -0.00531 0.00135 1.01220 D39 -1.11920 0.00020 0.00726 -0.00491 0.00234 -1.11686 D40 1.08742 -0.00004 0.00127 -0.00196 -0.00069 1.08673 D41 -1.00482 -0.00007 0.00151 -0.00258 -0.00107 -1.00589 D42 -3.11531 -0.00010 0.00171 -0.00290 -0.00119 -3.11650 D43 -1.04084 -0.00002 0.00105 -0.00266 -0.00160 -1.04244 D44 -3.13308 -0.00004 0.00129 -0.00327 -0.00198 -3.13506 D45 1.03962 -0.00008 0.00149 -0.00359 -0.00210 1.03752 D46 -3.12113 0.00009 0.00240 -0.00457 -0.00217 -3.12330 D47 1.06981 0.00007 0.00265 -0.00519 -0.00254 1.06727 D48 -1.04067 0.00003 0.00284 -0.00550 -0.00266 -1.04334 D49 -2.91274 -0.00020 -0.00121 -0.00107 -0.00227 -2.91502 D50 -0.85731 0.00001 -0.00003 -0.00201 -0.00204 -0.85935 D51 1.24230 -0.00004 -0.00115 -0.00027 -0.00142 1.24088 D52 -1.89724 -0.00005 -0.04054 0.05039 0.00985 -1.88739 Item Value Threshold Converged? Maximum Force 0.002506 0.000450 NO RMS Force 0.000408 0.000300 NO Maximum Displacement 0.119966 0.001800 NO RMS Displacement 0.017061 0.001200 NO Predicted change in Energy=-1.075108D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.238317 0.163791 2.039401 2 6 0 -1.163574 -0.730146 1.422931 3 1 0 -0.251029 -1.265456 1.680670 4 1 0 -2.012074 -1.377055 1.641381 5 6 0 -1.148270 -0.378908 -0.053415 6 6 0 -0.129905 0.705692 -0.414896 7 1 0 -0.526936 1.654821 -0.053911 8 1 0 -0.052204 0.777779 -1.502087 9 6 0 1.263084 0.567486 0.180924 10 1 0 1.197979 0.498838 1.269556 11 6 0 2.152617 1.737297 -0.202406 12 1 0 1.743701 2.666748 0.192692 13 1 0 2.223462 1.824648 -1.287325 14 1 0 3.152139 1.611368 0.210029 15 6 0 -1.062648 -1.612653 -0.931908 16 1 0 -0.107446 -2.105920 -0.772901 17 1 0 -1.141122 -1.341443 -1.984142 18 1 0 -1.867443 -2.305996 -0.689836 19 8 0 -2.487377 0.167639 -0.406961 20 8 0 -2.821247 1.216750 0.274016 21 8 0 1.782547 -0.670612 -0.300703 22 8 0 2.943474 -0.993552 0.454829 23 1 0 3.643992 -0.842024 -0.186537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088460 0.000000 3 H 1.773745 1.088910 0.000000 4 H 1.769556 1.089111 1.765015 0.000000 5 C 2.163911 1.517630 2.144309 2.148206 0.000000 6 C 2.746963 2.551022 2.879495 3.479751 1.531043 7 H 2.666680 2.876532 3.407772 3.777819 2.126525 8 H 3.784967 3.473429 3.787384 4.285532 2.153586 9 C 3.142278 3.019123 2.810952 4.079318 2.601001 10 H 2.576908 2.666619 2.319778 3.736531 2.832944 11 C 4.358904 4.441522 4.282524 5.517552 3.923821 12 H 4.309009 4.637309 4.653521 5.705865 4.207148 13 H 5.080302 5.034330 4.947812 6.063661 4.212692 14 H 4.971739 5.057589 4.692596 6.135841 4.745959 15 C 3.466307 2.516798 2.757687 2.752949 1.516973 16 H 3.786753 2.798185 2.597500 3.160318 2.140921 17 H 4.296985 3.461551 3.772120 3.728839 2.157367 18 H 3.734218 2.728098 3.052019 2.513647 2.153116 19 O 2.746789 2.430427 3.378346 2.609156 1.488931 20 O 2.594412 2.803265 3.840058 3.041755 2.334992 21 O 3.911257 3.413809 2.900881 4.320868 2.955661 22 O 4.619274 4.227819 3.432414 5.110033 4.168750 23 H 5.459249 5.071055 4.340155 5.968134 4.816427 6 7 8 9 10 6 C 0.000000 7 H 1.090316 0.000000 8 H 1.092345 1.758348 0.000000 9 C 1.521355 2.107514 2.146330 0.000000 10 H 2.154864 2.462355 3.053321 1.092735 0.000000 11 C 2.513815 2.684931 2.733327 1.518772 2.147507 12 H 2.779443 2.498120 3.108980 2.153610 2.481388 13 H 2.748005 3.019080 2.514103 2.158365 3.057291 14 H 3.461588 3.688787 3.727469 2.158487 2.485772 15 C 2.551869 3.425529 2.657116 3.376452 3.796744 16 H 2.834402 3.851765 2.974976 3.152021 3.558164 17 H 2.770534 3.616714 2.430889 3.756558 4.409601 18 H 3.487821 4.229590 3.669402 4.337663 4.593814 19 O 2.418107 2.485897 2.738912 3.817256 4.062296 20 O 2.824731 2.358666 3.318860 4.136662 4.202461 21 O 2.358967 3.286679 2.628207 1.426427 2.043293 22 O 3.617943 4.395048 3.992646 2.309887 2.436753 23 H 4.085323 4.862968 4.244560 2.791141 3.146601 11 12 13 14 15 11 C 0.000000 12 H 1.089584 0.000000 13 H 1.090734 1.769111 0.000000 14 H 1.088580 1.760064 1.774823 0.000000 15 C 4.700241 5.239618 4.768635 5.427961 0.000000 16 H 4.494849 5.209365 4.598602 5.040762 1.086741 17 H 4.847880 5.396889 4.672271 5.653810 1.089454 18 H 5.722472 6.208656 5.844204 6.430529 1.089504 19 O 4.902571 4.950470 5.070772 5.853988 2.339842 20 O 5.023671 4.790393 5.315677 5.986749 3.542943 21 O 2.438163 3.373859 2.719220 2.709993 3.062842 22 O 2.918039 3.860825 3.390542 2.624705 4.284314 23 H 2.979487 4.008291 3.215708 2.533439 4.827205 16 17 18 19 20 16 H 0.000000 17 H 1.766357 0.000000 18 H 1.773279 1.770066 0.000000 19 O 3.311654 2.564612 2.565777 0.000000 20 O 4.415981 3.803479 3.774718 1.294539 0.000000 21 O 2.419743 3.439742 4.018499 4.352725 5.008729 22 O 3.471714 4.770067 5.116414 5.620071 6.176580 23 H 4.001817 5.135963 5.724722 6.217852 6.800733 21 22 23 21 O 0.000000 22 O 1.422276 0.000000 23 H 1.872803 0.961788 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.231204 0.156028 2.032614 2 6 0 -1.156108 -0.733814 1.410289 3 1 0 -0.242732 -1.269794 1.663657 4 1 0 -2.003695 -1.383043 1.625374 5 6 0 -1.142642 -0.372999 -0.063764 6 6 0 -0.125803 0.715024 -0.419206 7 1 0 -0.523499 1.661363 -0.051686 8 1 0 -0.049256 0.794240 -1.505982 9 6 0 1.267922 0.574468 0.174338 10 1 0 1.203967 0.498695 1.262565 11 6 0 2.155815 1.747701 -0.202275 12 1 0 1.746290 2.674129 0.199241 13 1 0 2.225494 1.842159 -1.286674 14 1 0 3.155880 1.620185 0.208353 15 6 0 -1.056561 -1.600930 -0.950319 16 1 0 -0.100672 -2.094183 -0.795451 17 1 0 -1.136367 -1.322992 -2.000696 18 1 0 -1.860369 -2.296699 -0.711957 19 8 0 -2.482686 0.174378 -0.412444 20 8 0 -2.817012 1.218691 0.275646 21 8 0 1.788242 -0.659920 -0.315815 22 8 0 2.950262 -0.986492 0.436468 23 1 0 3.649981 -0.830051 -0.204590 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1878624 0.7805566 0.6784221 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 601.0302548244 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 601.0144143075 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.58D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p065.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.003163 0.000735 0.000225 Ang= 0.37 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.186391525 A.U. after 16 cycles NFock= 16 Conv=0.30D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000024282 0.000085218 -0.000026738 2 6 0.000155265 0.000024792 -0.000048643 3 1 0.000076929 -0.000048313 -0.000006420 4 1 -0.000093170 -0.000046482 -0.000013124 5 6 -0.000058410 -0.000163862 0.000339020 6 6 -0.000264960 0.000170407 -0.000197311 7 1 -0.000153328 0.000169129 0.000058350 8 1 -0.000097693 -0.000005745 -0.000061711 9 6 -0.000244111 0.000155445 0.000379686 10 1 0.000066527 0.000000516 0.000024483 11 6 -0.000165090 -0.000255748 -0.000134663 12 1 -0.000034893 0.000057095 0.000070954 13 1 0.000012734 -0.000014357 -0.000077610 14 1 0.000141488 0.000062905 0.000124624 15 6 -0.000152282 -0.000010306 0.000059581 16 1 -0.000045146 0.000068866 0.000022797 17 1 -0.000046887 0.000078394 -0.000081128 18 1 -0.000115185 -0.000019617 0.000018891 19 8 0.000381670 -0.001420245 -0.001142283 20 8 0.000176948 0.001208993 0.000799347 21 8 -0.000031341 0.000061856 -0.000340304 22 8 0.000126358 -0.000125539 0.000574422 23 1 0.000388858 -0.000033403 -0.000342220 ------------------------------------------------------------------- Cartesian Forces: Max 0.001420245 RMS 0.000323494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001353741 RMS 0.000235511 Search for a local minimum. Step number 5 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -9.04D-05 DEPred=-1.08D-04 R= 8.41D-01 TightC=F SS= 1.41D+00 RLast= 1.42D-01 DXNew= 4.0909D-01 4.2577D-01 Trust test= 8.41D-01 RLast= 1.42D-01 DXMaxT set to 4.09D-01 ITU= 1 -1 1 1 0 Eigenvalues --- 0.00248 0.00333 0.00387 0.00418 0.00427 Eigenvalues --- 0.00568 0.00880 0.01152 0.03126 0.03747 Eigenvalues --- 0.04368 0.04779 0.04923 0.05590 0.05598 Eigenvalues --- 0.05670 0.05677 0.05765 0.05794 0.06188 Eigenvalues --- 0.07477 0.08138 0.08979 0.12608 0.14741 Eigenvalues --- 0.15994 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16053 0.16136 0.16849 Eigenvalues --- 0.17150 0.17934 0.19910 0.22239 0.23862 Eigenvalues --- 0.26508 0.27944 0.28798 0.29682 0.29791 Eigenvalues --- 0.30559 0.33440 0.33965 0.34038 0.34065 Eigenvalues --- 0.34103 0.34139 0.34199 0.34209 0.34258 Eigenvalues --- 0.34291 0.34316 0.34454 0.35335 0.38215 Eigenvalues --- 0.41295 0.51849 0.60584 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.21803909D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.61625 0.16560 0.21815 Iteration 1 RMS(Cart)= 0.01105295 RMS(Int)= 0.00004914 Iteration 2 RMS(Cart)= 0.00006479 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05689 0.00006 -0.00049 0.00099 0.00049 2.05739 R2 2.05774 0.00009 -0.00043 0.00090 0.00048 2.05822 R3 2.05812 0.00010 -0.00046 0.00096 0.00050 2.05862 R4 2.86791 -0.00010 -0.00107 0.00127 0.00020 2.86811 R5 2.89325 -0.00002 -0.00061 0.00074 0.00013 2.89338 R6 2.86666 -0.00012 -0.00089 0.00105 0.00016 2.86682 R7 2.81367 -0.00050 0.00056 -0.00106 -0.00050 2.81317 R8 2.06040 0.00022 -0.00039 0.00099 0.00060 2.06100 R9 2.06423 0.00005 -0.00048 0.00089 0.00041 2.06465 R10 2.87494 0.00036 -0.00012 0.00098 0.00086 2.87580 R11 2.06497 0.00002 -0.00070 0.00115 0.00045 2.06542 R12 2.87006 -0.00014 -0.00113 0.00135 0.00022 2.87029 R13 2.69556 0.00029 -0.00002 0.00077 0.00075 2.69630 R14 2.05902 0.00009 -0.00045 0.00095 0.00050 2.05952 R15 2.06119 0.00008 -0.00051 0.00098 0.00047 2.06166 R16 2.05712 0.00017 -0.00054 0.00118 0.00064 2.05776 R17 2.05364 -0.00007 -0.00048 0.00070 0.00022 2.05386 R18 2.05877 0.00010 -0.00045 0.00093 0.00048 2.05925 R19 2.05886 0.00010 -0.00047 0.00098 0.00052 2.05938 R20 2.44632 0.00135 -0.00028 0.00240 0.00211 2.44844 R21 2.68771 0.00058 0.00156 -0.00025 0.00131 2.68903 R22 1.81752 0.00051 -0.00092 0.00217 0.00125 1.81876 A1 1.90417 0.00006 0.00027 -0.00015 0.00011 1.90429 A2 1.89730 0.00005 0.00041 -0.00047 -0.00006 1.89723 A3 1.94075 -0.00009 -0.00051 0.00021 -0.00030 1.94045 A4 1.88959 0.00003 -0.00029 0.00067 0.00037 1.88996 A5 1.91302 -0.00001 0.00009 -0.00006 0.00003 1.91305 A6 1.91819 -0.00004 0.00005 -0.00019 -0.00013 1.91805 A7 1.98268 -0.00015 0.00077 -0.00136 -0.00059 1.98209 A8 1.95595 -0.00011 -0.00012 0.00116 0.00104 1.95699 A9 1.88270 0.00028 -0.00003 -0.00016 -0.00018 1.88252 A10 1.98436 0.00042 0.00075 0.00109 0.00184 1.98620 A11 1.85679 -0.00036 -0.00094 -0.00090 -0.00184 1.85496 A12 1.78421 -0.00009 -0.00073 0.00012 -0.00060 1.78360 A13 1.87161 -0.00017 -0.00058 -0.00067 -0.00125 1.87036 A14 1.90609 -0.00012 -0.00001 0.00040 0.00038 1.90648 A15 2.04003 0.00030 0.00110 -0.00094 0.00016 2.04019 A16 1.87337 0.00003 -0.00019 0.00002 -0.00016 1.87320 A17 1.85754 -0.00011 -0.00009 -0.00088 -0.00097 1.85658 A18 1.90779 0.00004 -0.00033 0.00203 0.00169 1.90949 A19 1.91912 0.00003 -0.00002 0.00056 0.00054 1.91966 A20 1.94707 -0.00022 -0.00014 -0.00047 -0.00061 1.94646 A21 1.85465 0.00036 0.00107 -0.00044 0.00063 1.85528 A22 1.91212 0.00007 -0.00021 0.00012 -0.00009 1.91202 A23 1.87921 -0.00003 -0.00030 0.00069 0.00039 1.87960 A24 1.94984 -0.00020 -0.00038 -0.00041 -0.00078 1.94905 A25 1.92379 -0.00006 -0.00029 0.00005 -0.00023 1.92356 A26 1.92920 0.00000 -0.00033 0.00063 0.00031 1.92950 A27 1.93162 0.00007 -0.00023 0.00040 0.00016 1.93179 A28 1.89309 0.00004 0.00012 -0.00001 0.00012 1.89321 A29 1.88167 -0.00004 0.00056 -0.00104 -0.00048 1.88118 A30 1.90337 0.00000 0.00020 -0.00008 0.00011 1.90349 A31 1.91137 -0.00004 0.00021 -0.00046 -0.00025 1.91112 A32 1.93136 -0.00007 -0.00028 0.00004 -0.00024 1.93111 A33 1.92539 -0.00003 -0.00030 0.00032 0.00002 1.92541 A34 1.89402 0.00007 0.00004 0.00025 0.00029 1.89431 A35 1.90489 0.00006 0.00013 0.00018 0.00030 1.90519 A36 1.89632 0.00003 0.00022 -0.00033 -0.00011 1.89621 A37 1.98726 -0.00121 0.00005 -0.00319 -0.00315 1.98411 A38 1.89122 0.00019 0.00001 -0.00051 -0.00050 1.89072 A39 1.77675 0.00007 -0.00022 -0.00060 -0.00081 1.77594 D1 0.87574 -0.00023 -0.00276 0.00281 0.00004 0.87578 D2 -3.12864 0.00013 -0.00110 0.00418 0.00308 -3.12556 D3 -1.17794 0.00013 -0.00204 0.00483 0.00279 -1.17515 D4 -1.23111 -0.00024 -0.00283 0.00290 0.00007 -1.23103 D5 1.04770 0.00012 -0.00116 0.00428 0.00311 1.05081 D6 2.99840 0.00012 -0.00210 0.00493 0.00282 3.00122 D7 2.97740 -0.00025 -0.00255 0.00223 -0.00032 2.97707 D8 -1.02698 0.00011 -0.00089 0.00361 0.00272 -1.02427 D9 0.92372 0.00010 -0.00183 0.00425 0.00243 0.92614 D10 -1.28958 -0.00005 -0.00328 -0.00882 -0.01210 -1.30168 D11 2.96890 0.00007 -0.00274 -0.00869 -0.01143 2.95748 D12 0.79251 -0.00012 -0.00313 -0.01106 -0.01419 0.77832 D13 2.72901 -0.00014 -0.00454 -0.01022 -0.01477 2.71425 D14 0.70431 -0.00002 -0.00400 -0.01009 -0.01409 0.69022 D15 -1.47208 -0.00021 -0.00439 -0.01246 -0.01686 -1.48894 D16 0.77906 -0.00002 -0.00349 -0.01038 -0.01387 0.76519 D17 -1.24565 0.00009 -0.00295 -0.01025 -0.01319 -1.25884 D18 2.86115 -0.00010 -0.00334 -0.01262 -0.01596 2.84519 D19 -1.14096 0.00005 0.00082 -0.00148 -0.00066 -1.14161 D20 3.05503 0.00004 0.00082 -0.00152 -0.00071 3.05433 D21 0.95595 0.00008 0.00093 -0.00135 -0.00042 0.95553 D22 1.13699 0.00011 0.00250 -0.00135 0.00114 1.13814 D23 -0.95020 0.00011 0.00249 -0.00140 0.00109 -0.94911 D24 -3.04929 0.00014 0.00260 -0.00123 0.00138 -3.04791 D25 3.13062 -0.00018 0.00130 -0.00186 -0.00056 3.13006 D26 1.04343 -0.00019 0.00130 -0.00191 -0.00061 1.04282 D27 -1.05566 -0.00015 0.00141 -0.00173 -0.00033 -1.05598 D28 1.02623 0.00011 0.01005 0.00299 0.01304 1.03927 D29 -1.10701 0.00034 0.00968 0.00520 0.01488 -1.09214 D30 3.09061 0.00006 0.00956 0.00429 0.01385 3.10445 D31 -0.97033 0.00003 0.00229 0.00476 0.00705 -0.96328 D32 -3.09546 0.00007 0.00266 0.00454 0.00720 -3.08825 D33 1.05867 0.00022 0.00252 0.00560 0.00812 1.06679 D34 1.11927 -0.00008 0.00217 0.00264 0.00481 1.12409 D35 -1.00585 -0.00004 0.00254 0.00243 0.00497 -1.00088 D36 -3.13491 0.00010 0.00240 0.00349 0.00589 -3.12902 D37 3.13732 -0.00008 0.00174 0.00321 0.00495 -3.14092 D38 1.01220 -0.00003 0.00211 0.00299 0.00510 1.01730 D39 -1.11686 0.00011 0.00196 0.00406 0.00602 -1.11084 D40 1.08673 -0.00008 0.00077 -0.00313 -0.00236 1.08437 D41 -1.00589 -0.00008 0.00101 -0.00356 -0.00255 -1.00844 D42 -3.11650 -0.00013 0.00113 -0.00413 -0.00301 -3.11950 D43 -1.04244 -0.00002 0.00103 -0.00360 -0.00257 -1.04501 D44 -3.13506 -0.00002 0.00127 -0.00403 -0.00276 -3.13782 D45 1.03752 -0.00007 0.00139 -0.00461 -0.00321 1.03430 D46 -3.12330 0.00010 0.00178 -0.00427 -0.00250 -3.12579 D47 1.06727 0.00009 0.00202 -0.00471 -0.00269 1.06458 D48 -1.04334 0.00004 0.00214 -0.00528 -0.00314 -1.04648 D49 -2.91502 -0.00017 0.00040 -0.00375 -0.00336 -2.91837 D50 -0.85935 0.00004 0.00077 -0.00299 -0.00222 -0.86156 D51 1.24088 -0.00001 0.00009 -0.00264 -0.00255 1.23833 D52 -1.88739 -0.00019 -0.01976 0.00505 -0.01471 -1.90211 Item Value Threshold Converged? Maximum Force 0.001354 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.039235 0.001800 NO RMS Displacement 0.011057 0.001200 NO Predicted change in Energy=-1.839212D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.224827 0.160176 2.038443 2 6 0 -1.155943 -0.734079 1.421290 3 1 0 -0.243129 -1.271996 1.673661 4 1 0 -2.005332 -1.378708 1.644302 5 6 0 -1.148173 -0.382192 -0.055071 6 6 0 -0.128705 0.699953 -0.421066 7 1 0 -0.528225 1.651243 -0.067630 8 1 0 -0.047694 0.765010 -1.508677 9 6 0 1.262020 0.567914 0.182551 10 1 0 1.191995 0.501356 1.271243 11 6 0 2.148749 1.740582 -0.199010 12 1 0 1.732539 2.669621 0.190127 13 1 0 2.226934 1.824529 -1.283943 14 1 0 3.146190 1.621255 0.221247 15 6 0 -1.075169 -1.615123 -0.935984 16 1 0 -0.121294 -2.113466 -0.784218 17 1 0 -1.159704 -1.341627 -1.987419 18 1 0 -1.882191 -2.304701 -0.689384 19 8 0 -2.486407 0.171534 -0.399506 20 8 0 -2.800485 1.231675 0.275907 21 8 0 1.789830 -0.668900 -0.294451 22 8 0 2.950937 -0.982901 0.465868 23 1 0 3.651489 -0.842061 -0.178879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088722 0.000000 3 H 1.774236 1.089163 0.000000 4 H 1.769944 1.089377 1.765675 0.000000 5 C 2.163987 1.517737 2.144614 2.148402 0.000000 6 C 2.746275 2.550674 2.879159 3.479699 1.531112 7 H 2.672841 2.881089 3.414484 3.780630 2.125877 8 H 3.785965 3.472779 3.783500 4.285925 2.154089 9 C 3.129696 3.012674 2.806092 4.074511 2.601575 10 H 2.558521 2.657372 2.316528 3.727830 2.831281 11 C 4.345675 4.435122 4.278271 5.512183 3.923848 12 H 4.296463 4.630795 4.651933 5.698708 4.203830 13 H 5.071782 5.030767 4.943389 6.061965 4.215577 14 H 4.954063 5.049361 4.686992 6.128870 4.746757 15 C 3.467175 2.517837 2.760484 2.752992 1.517055 16 H 3.788753 2.799549 2.600785 3.160249 2.140899 17 H 4.297350 3.462431 3.774714 3.729056 2.157456 18 H 3.734808 2.729329 3.055648 2.513705 2.153411 19 O 2.745052 2.430137 3.378476 2.609949 1.488664 20 O 2.595638 2.807242 3.842154 3.052683 2.333291 21 O 3.901015 3.409633 2.893115 4.320398 2.961649 22 O 4.606151 4.223885 3.427010 5.109792 4.175515 23 H 5.449720 5.067899 4.334144 5.967546 4.823231 6 7 8 9 10 6 C 0.000000 7 H 1.090636 0.000000 8 H 1.092563 1.758674 0.000000 9 C 1.521809 2.107408 2.148127 0.000000 10 H 2.155829 2.464544 3.055209 1.092971 0.000000 11 C 2.513765 2.681684 2.737030 1.518890 2.147721 12 H 2.778017 2.492907 3.111705 2.153745 2.482413 13 H 2.749229 3.016677 2.519329 2.158875 3.057918 14 H 3.462123 3.685874 3.731848 2.158963 2.485064 15 C 2.553530 3.423790 2.654943 3.388100 3.806754 16 H 2.836770 3.853846 2.969156 3.168280 3.575884 17 H 2.772088 3.611319 2.429749 3.770923 4.421081 18 H 3.489220 4.227209 3.668753 4.347212 4.600939 19 O 2.416289 2.476724 2.744047 3.814002 4.053497 20 O 2.811923 2.336070 3.313665 4.117431 4.178990 21 O 2.360205 3.287536 2.628106 1.426823 2.044090 22 O 3.619785 4.396351 3.993221 2.310354 2.438345 23 H 4.089783 4.868156 4.246764 2.797896 3.155429 11 12 13 14 15 11 C 0.000000 12 H 1.089849 0.000000 13 H 1.090981 1.769601 0.000000 14 H 1.088918 1.760240 1.775373 0.000000 15 C 4.711427 5.245034 4.780812 5.443639 0.000000 16 H 4.511015 5.221491 4.612125 5.063156 1.086857 17 H 4.862539 5.403414 4.689215 5.674293 1.089708 18 H 5.731777 6.211577 5.855676 6.444144 1.089777 19 O 4.897631 4.938382 5.072495 5.849203 2.339134 20 O 4.997944 4.756401 5.297126 5.959673 3.542549 21 O 2.437937 3.373992 2.717967 2.711175 3.084660 22 O 2.915978 3.860239 3.386396 2.622898 4.309806 23 H 2.988090 4.018761 3.218886 2.546243 4.848931 16 17 18 19 20 16 H 0.000000 17 H 1.766841 0.000000 18 H 1.773788 1.770422 0.000000 19 O 3.311041 2.563448 2.565316 0.000000 20 O 4.414963 3.799564 3.779022 1.295657 0.000000 21 O 2.445207 3.466765 4.039252 4.359309 5.000849 22 O 3.504210 4.800487 5.142070 5.625505 6.165978 23 H 4.027008 5.164104 5.746438 6.224936 6.792288 21 22 23 21 O 0.000000 22 O 1.422972 0.000000 23 H 1.873263 0.962448 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.215474 0.153413 2.032529 2 6 0 -1.148565 -0.737347 1.410127 3 1 0 -0.234885 -1.276595 1.656451 4 1 0 -1.997167 -1.383298 1.632310 5 6 0 -1.145696 -0.377155 -0.064247 6 6 0 -0.127519 0.707124 -0.427509 7 1 0 -0.525937 1.656374 -0.067406 8 1 0 -0.050106 0.778310 -1.514999 9 6 0 1.265201 0.571815 0.170759 10 1 0 1.198777 0.499123 1.259285 11 6 0 2.150581 1.746692 -0.207120 12 1 0 1.735593 2.673488 0.188612 13 1 0 2.225177 1.836751 -1.291816 14 1 0 3.149413 1.625091 0.209162 15 6 0 -1.075515 -1.605102 -0.952323 16 1 0 -0.121107 -2.104205 -0.806515 17 1 0 -1.163541 -1.325698 -2.001917 18 1 0 -1.881668 -2.296129 -0.706945 19 8 0 -2.485100 0.178381 -0.401139 20 8 0 -2.797021 1.234675 0.281266 21 8 0 1.791521 -0.662248 -0.314938 22 8 0 2.955155 -0.980419 0.439763 23 1 0 3.653564 -0.835889 -0.206490 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1813186 0.7815147 0.6787347 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 600.9353767195 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 600.9195488770 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.58D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p065.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000659 -0.001057 0.000689 Ang= 0.16 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.186404774 A.U. after 14 cycles NFock= 14 Conv=0.60D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000011748 -0.000043474 -0.000126670 2 6 -0.000002640 -0.000169910 -0.000004641 3 1 -0.000099179 0.000016351 -0.000031652 4 1 0.000044187 0.000039016 -0.000029393 5 6 -0.000093911 0.000088947 0.000128118 6 6 0.000179890 0.000067322 -0.000049977 7 1 0.000031222 -0.000120241 -0.000005241 8 1 0.000065863 -0.000026601 0.000115289 9 6 -0.000030069 0.000213703 -0.000014208 10 1 0.000052966 0.000025741 -0.000188446 11 6 -0.000001952 -0.000074678 -0.000007829 12 1 0.000008516 -0.000070866 -0.000016284 13 1 -0.000024919 -0.000035511 0.000087858 14 1 -0.000071133 0.000017808 -0.000018025 15 6 0.000042964 0.000112445 0.000091356 16 1 0.000016245 0.000018056 0.000019809 17 1 -0.000008703 0.000035951 0.000092674 18 1 0.000081834 0.000052937 0.000006679 19 8 0.000076422 -0.000386760 -0.000188944 20 8 -0.000173995 0.000324826 0.000177477 21 8 -0.000271319 -0.000003775 -0.000157837 22 8 0.000332006 -0.000016366 -0.000007992 23 1 -0.000142546 -0.000064919 0.000127879 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386760 RMS 0.000116253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000398903 RMS 0.000095287 Search for a local minimum. Step number 6 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.32D-05 DEPred=-1.84D-05 R= 7.20D-01 TightC=F SS= 1.41D+00 RLast= 5.59D-02 DXNew= 6.8800D-01 1.6765D-01 Trust test= 7.20D-01 RLast= 5.59D-02 DXMaxT set to 4.09D-01 ITU= 1 1 -1 1 1 0 Eigenvalues --- 0.00285 0.00378 0.00394 0.00420 0.00438 Eigenvalues --- 0.00558 0.00879 0.01150 0.03222 0.03880 Eigenvalues --- 0.04432 0.04788 0.04894 0.05574 0.05600 Eigenvalues --- 0.05675 0.05677 0.05766 0.05789 0.06563 Eigenvalues --- 0.07512 0.08148 0.08993 0.12716 0.14987 Eigenvalues --- 0.15940 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16101 0.16171 0.16937 Eigenvalues --- 0.17759 0.18068 0.20260 0.22374 0.24828 Eigenvalues --- 0.26956 0.27958 0.29606 0.29693 0.30703 Eigenvalues --- 0.30760 0.32893 0.33957 0.34058 0.34102 Eigenvalues --- 0.34126 0.34195 0.34204 0.34252 0.34274 Eigenvalues --- 0.34289 0.34388 0.34912 0.36144 0.38200 Eigenvalues --- 0.41226 0.51065 0.57546 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.17271621D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.68845 0.19761 0.05152 0.06242 Iteration 1 RMS(Cart)= 0.00634765 RMS(Int)= 0.00002030 Iteration 2 RMS(Cart)= 0.00002329 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05739 -0.00011 -0.00030 0.00014 -0.00016 2.05722 R2 2.05822 -0.00010 -0.00027 0.00013 -0.00014 2.05808 R3 2.05862 -0.00006 -0.00029 0.00021 -0.00008 2.05854 R4 2.86811 -0.00015 -0.00037 -0.00011 -0.00048 2.86762 R5 2.89338 0.00006 -0.00022 0.00025 0.00003 2.89341 R6 2.86682 -0.00029 -0.00031 -0.00045 -0.00075 2.86606 R7 2.81317 0.00007 0.00031 -0.00019 0.00013 2.81329 R8 2.06100 -0.00012 -0.00030 0.00014 -0.00016 2.06084 R9 2.06465 -0.00011 -0.00027 0.00007 -0.00020 2.06445 R10 2.87580 -0.00021 -0.00030 -0.00001 -0.00031 2.87549 R11 2.06542 -0.00019 -0.00034 -0.00003 -0.00038 2.06504 R12 2.87029 -0.00019 -0.00040 -0.00017 -0.00056 2.86972 R13 2.69630 0.00005 -0.00024 0.00049 0.00025 2.69655 R14 2.05952 -0.00007 -0.00029 0.00020 -0.00009 2.05943 R15 2.06166 -0.00009 -0.00029 0.00014 -0.00015 2.06150 R16 2.05776 -0.00007 -0.00036 0.00027 -0.00009 2.05767 R17 2.05386 0.00001 -0.00021 0.00019 -0.00001 2.05385 R18 2.05925 -0.00008 -0.00028 0.00016 -0.00012 2.05913 R19 2.05938 -0.00009 -0.00030 0.00016 -0.00013 2.05925 R20 2.44844 0.00040 -0.00075 0.00160 0.00085 2.44929 R21 2.68903 0.00024 0.00003 0.00094 0.00098 2.69000 R22 1.81876 -0.00020 -0.00066 0.00055 -0.00011 1.81865 A1 1.90429 0.00006 0.00004 0.00034 0.00038 1.90466 A2 1.89723 0.00005 0.00014 0.00001 0.00015 1.89738 A3 1.94045 -0.00011 -0.00005 -0.00057 -0.00062 1.93983 A4 1.88996 0.00000 -0.00020 0.00026 0.00006 1.89002 A5 1.91305 0.00003 0.00002 0.00016 0.00017 1.91322 A6 1.91805 -0.00001 0.00006 -0.00017 -0.00012 1.91794 A7 1.98209 0.00022 0.00041 0.00049 0.00090 1.98299 A8 1.95699 -0.00005 -0.00036 -0.00012 -0.00048 1.95651 A9 1.88252 -0.00008 0.00006 0.00004 0.00010 1.88262 A10 1.98620 -0.00023 -0.00036 -0.00038 -0.00074 1.98546 A11 1.85496 0.00008 0.00029 0.00025 0.00054 1.85550 A12 1.78360 0.00005 -0.00002 -0.00031 -0.00033 1.78327 A13 1.87036 0.00001 0.00022 0.00007 0.00029 1.87064 A14 1.90648 0.00003 -0.00012 -0.00026 -0.00039 1.90609 A15 2.04019 -0.00003 0.00027 -0.00026 0.00001 2.04020 A16 1.87320 0.00002 0.00000 0.00029 0.00029 1.87349 A17 1.85658 0.00007 0.00028 0.00041 0.00069 1.85726 A18 1.90949 -0.00009 -0.00063 -0.00016 -0.00079 1.90870 A19 1.91966 0.00004 -0.00018 0.00059 0.00041 1.92007 A20 1.94646 0.00005 0.00015 -0.00018 -0.00002 1.94643 A21 1.85528 -0.00016 0.00011 -0.00054 -0.00043 1.85485 A22 1.91202 -0.00004 -0.00003 0.00009 0.00005 1.91208 A23 1.87960 0.00001 -0.00021 0.00020 -0.00001 1.87959 A24 1.94905 0.00009 0.00014 -0.00014 -0.00001 1.94905 A25 1.92356 -0.00003 -0.00001 -0.00025 -0.00026 1.92330 A26 1.92950 -0.00004 -0.00019 0.00004 -0.00015 1.92935 A27 1.93179 0.00002 -0.00012 0.00021 0.00010 1.93188 A28 1.89321 0.00003 0.00000 0.00013 0.00013 1.89333 A29 1.88118 0.00001 0.00031 -0.00030 0.00001 1.88120 A30 1.90349 0.00002 0.00002 0.00016 0.00018 1.90367 A31 1.91112 -0.00003 0.00014 -0.00031 -0.00017 1.91095 A32 1.93111 -0.00008 -0.00001 -0.00041 -0.00041 1.93070 A33 1.92541 0.00001 -0.00009 0.00010 0.00001 1.92542 A34 1.89431 0.00005 -0.00008 0.00031 0.00023 1.89454 A35 1.90519 0.00001 -0.00006 0.00020 0.00014 1.90533 A36 1.89621 0.00004 0.00010 0.00012 0.00021 1.89643 A37 1.98411 0.00020 0.00100 -0.00120 -0.00020 1.98391 A38 1.89072 0.00007 0.00017 -0.00016 0.00001 1.89073 A39 1.77594 0.00001 0.00020 -0.00044 -0.00024 1.77569 D1 0.87578 0.00012 -0.00083 0.00115 0.00032 0.87610 D2 -3.12556 -0.00004 -0.00130 0.00094 -0.00036 -3.12592 D3 -1.17515 -0.00005 -0.00147 0.00053 -0.00095 -1.17609 D4 -1.23103 0.00011 -0.00085 0.00099 0.00013 -1.23090 D5 1.05081 -0.00006 -0.00133 0.00078 -0.00055 1.05026 D6 3.00122 -0.00007 -0.00150 0.00037 -0.00113 3.00009 D7 2.97707 0.00010 -0.00065 0.00068 0.00003 2.97710 D8 -1.02427 -0.00006 -0.00112 0.00047 -0.00065 -1.02492 D9 0.92614 -0.00008 -0.00130 0.00006 -0.00124 0.92491 D10 -1.30168 -0.00003 0.00284 0.00364 0.00649 -1.29519 D11 2.95748 -0.00007 0.00279 0.00340 0.00619 2.96367 D12 0.77832 0.00006 0.00354 0.00405 0.00760 0.78592 D13 2.71425 0.00005 0.00332 0.00372 0.00703 2.72128 D14 0.69022 0.00001 0.00326 0.00348 0.00674 0.69695 D15 -1.48894 0.00013 0.00402 0.00413 0.00814 -1.48080 D16 0.76519 0.00006 0.00334 0.00413 0.00747 0.77267 D17 -1.25884 0.00001 0.00329 0.00389 0.00718 -1.25166 D18 2.84519 0.00014 0.00404 0.00454 0.00858 2.85377 D19 -1.14161 -0.00006 0.00044 -0.00165 -0.00121 -1.14282 D20 3.05433 -0.00005 0.00046 -0.00159 -0.00113 3.05320 D21 0.95553 -0.00006 0.00040 -0.00154 -0.00114 0.95439 D22 1.13814 0.00000 0.00036 -0.00142 -0.00106 1.13708 D23 -0.94911 0.00001 0.00038 -0.00136 -0.00098 -0.95009 D24 -3.04791 0.00000 0.00032 -0.00130 -0.00098 -3.04889 D25 3.13006 0.00002 0.00054 -0.00147 -0.00093 3.12913 D26 1.04282 0.00003 0.00055 -0.00141 -0.00086 1.04196 D27 -1.05598 0.00002 0.00050 -0.00136 -0.00086 -1.05684 D28 1.03927 0.00010 -0.00085 0.00045 -0.00040 1.03886 D29 -1.09214 -0.00016 -0.00154 -0.00029 -0.00183 -1.09396 D30 3.10445 0.00004 -0.00124 0.00018 -0.00107 3.10339 D31 -0.96328 -0.00004 -0.00155 -0.00203 -0.00358 -0.96686 D32 -3.08825 -0.00005 -0.00149 -0.00242 -0.00391 -3.09216 D33 1.06679 -0.00010 -0.00182 -0.00179 -0.00361 1.06318 D34 1.12409 0.00001 -0.00088 -0.00180 -0.00268 1.12140 D35 -1.00088 0.00000 -0.00082 -0.00220 -0.00302 -1.00390 D36 -3.12902 -0.00004 -0.00115 -0.00157 -0.00272 -3.13174 D37 -3.14092 0.00002 -0.00105 -0.00132 -0.00238 3.13989 D38 1.01730 0.00001 -0.00099 -0.00172 -0.00271 1.01459 D39 -1.11084 -0.00003 -0.00132 -0.00109 -0.00241 -1.11326 D40 1.08437 0.00005 0.00096 -0.00161 -0.00065 1.08371 D41 -1.00844 0.00006 0.00109 -0.00164 -0.00055 -1.00899 D42 -3.11950 0.00005 0.00126 -0.00200 -0.00074 -3.12024 D43 -1.04501 -0.00001 0.00110 -0.00230 -0.00120 -1.04621 D44 -3.13782 0.00000 0.00123 -0.00232 -0.00109 -3.13891 D45 1.03430 -0.00001 0.00141 -0.00269 -0.00128 1.03302 D46 -3.12579 -0.00006 0.00130 -0.00251 -0.00122 -3.12701 D47 1.06458 -0.00005 0.00143 -0.00254 -0.00111 1.06347 D48 -1.04648 -0.00006 0.00160 -0.00291 -0.00130 -1.04778 D49 -2.91837 0.00002 0.00117 -0.00151 -0.00034 -2.91871 D50 -0.86156 0.00000 0.00092 -0.00101 -0.00009 -0.86165 D51 1.23833 0.00000 0.00083 -0.00086 -0.00003 1.23829 D52 -1.90211 -0.00006 -0.00111 -0.01278 -0.01389 -1.91600 Item Value Threshold Converged? Maximum Force 0.000399 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.027453 0.001800 NO RMS Displacement 0.006346 0.001200 NO Predicted change in Energy=-3.750593D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.234013 0.161718 2.038709 2 6 0 -1.160643 -0.732752 1.422539 3 1 0 -0.247796 -1.268679 1.678670 4 1 0 -2.009581 -1.379047 1.642220 5 6 0 -1.147900 -0.381063 -0.053571 6 6 0 -0.129567 0.703010 -0.417082 7 1 0 -0.528876 1.652862 -0.059821 8 1 0 -0.050167 0.771501 -1.504498 9 6 0 1.262353 0.568850 0.182879 10 1 0 1.195416 0.501194 1.271499 11 6 0 2.149342 1.740516 -0.199969 12 1 0 1.734677 2.669658 0.190435 13 1 0 2.225236 1.824700 -1.284965 14 1 0 3.147467 1.620149 0.218245 15 6 0 -1.068107 -1.613988 -0.933216 16 1 0 -0.112993 -2.108898 -0.778097 17 1 0 -1.150312 -1.341032 -1.984912 18 1 0 -1.873550 -2.306033 -0.688690 19 8 0 -2.486493 0.168349 -0.403761 20 8 0 -2.806906 1.227654 0.270854 21 8 0 1.787155 -0.668262 -0.297052 22 8 0 2.950531 -0.984725 0.459735 23 1 0 3.648130 -0.856588 -0.190749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088635 0.000000 3 H 1.774341 1.089086 0.000000 4 H 1.769934 1.089335 1.765614 0.000000 5 C 2.163253 1.517482 2.144460 2.148062 0.000000 6 C 2.746582 2.551223 2.879881 3.479962 1.531129 7 H 2.669187 2.878833 3.411269 3.779140 2.126048 8 H 3.785188 3.473252 3.786020 4.285556 2.153743 9 C 3.137149 3.016925 2.809707 4.077932 2.601454 10 H 2.570210 2.663917 2.319720 3.734266 2.832899 11 C 4.353318 4.439098 4.281450 5.515611 3.923561 12 H 4.303371 4.634367 4.653551 5.702557 4.204246 13 H 5.077275 5.033420 4.946515 6.063503 4.214233 14 H 4.963716 5.054333 4.691054 6.133353 4.746463 15 C 3.465977 2.516887 2.759365 2.752170 1.516656 16 H 3.787714 2.798954 2.599969 3.160326 2.140417 17 H 4.295905 3.461335 3.773805 3.727717 2.156763 18 H 3.733298 2.727771 3.053452 2.512160 2.153011 19 O 2.744889 2.430069 3.378362 2.609198 1.488730 20 O 2.595289 2.807090 3.842221 3.051435 2.333564 21 O 3.907954 3.413307 2.899139 4.322174 2.959107 22 O 4.617131 4.229921 3.434491 5.114339 4.174330 23 H 5.462852 5.073691 4.340828 5.970128 4.821499 6 7 8 9 10 6 C 0.000000 7 H 1.090552 0.000000 8 H 1.092460 1.758708 0.000000 9 C 1.521642 2.107722 2.147328 0.000000 10 H 2.155833 2.464130 3.054620 1.092772 0.000000 11 C 2.513361 2.683315 2.734707 1.518593 2.147350 12 H 2.777082 2.494028 3.108289 2.153263 2.482285 13 H 2.748910 3.019212 2.516919 2.158441 3.057402 14 H 3.461754 3.686990 3.730001 2.158735 2.484333 15 C 2.552593 3.424310 2.655771 3.382528 3.802407 16 H 2.835037 3.852236 2.971246 3.159966 3.567262 17 H 2.770942 3.613249 2.429797 3.764030 4.415932 18 H 3.488494 4.228058 3.668990 4.342634 4.597980 19 O 2.416845 2.480794 2.740639 3.815547 4.058785 20 O 2.813654 2.340848 3.310523 4.123182 4.188987 21 O 2.359792 3.287537 2.628039 1.426953 2.044049 22 O 3.619981 4.396940 3.993336 2.310885 2.438718 23 H 4.093235 4.874615 4.249001 2.804176 3.161890 11 12 13 14 15 11 C 0.000000 12 H 1.089802 0.000000 13 H 1.090900 1.769578 0.000000 14 H 1.088873 1.760175 1.775385 0.000000 15 C 4.705563 5.240974 4.774349 5.436596 0.000000 16 H 4.502264 5.214071 4.604066 5.052632 1.086849 17 H 4.854861 5.398234 4.680397 5.665104 1.089646 18 H 5.726872 6.208837 5.849662 6.438016 1.089706 19 O 4.899409 4.942458 5.071529 5.851164 2.338560 20 O 5.004908 4.765692 5.300895 5.967527 3.542334 21 O 2.437788 3.373737 2.717121 2.711606 3.074349 22 O 2.916171 3.860743 3.385691 2.623447 4.299505 23 H 2.998566 4.030014 3.226646 2.559721 4.834026 16 17 18 19 20 16 H 0.000000 17 H 1.766933 0.000000 18 H 1.773814 1.770450 0.000000 19 O 3.310511 2.561962 2.565044 0.000000 20 O 4.414753 3.798807 3.778733 1.296109 0.000000 21 O 2.432570 3.454013 4.029446 4.356073 5.002240 22 O 3.490154 4.787502 5.131909 5.624628 6.170768 23 H 4.007406 5.145751 5.730427 6.223301 6.798870 21 22 23 21 O 0.000000 22 O 1.423489 0.000000 23 H 1.873499 0.962390 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.225842 0.153472 2.032864 2 6 0 -1.153553 -0.737095 1.410939 3 1 0 -0.239840 -1.274176 1.661502 4 1 0 -2.001657 -1.385154 1.628631 5 6 0 -1.144553 -0.376181 -0.062971 6 6 0 -0.127606 0.710628 -0.422165 7 1 0 -0.526486 1.658038 -0.058007 8 1 0 -0.050875 0.785950 -1.509321 9 6 0 1.265827 0.573385 0.173572 10 1 0 1.201562 0.498896 1.261907 11 6 0 2.151344 1.747843 -0.204093 12 1 0 1.737197 2.674330 0.193114 13 1 0 2.224566 1.838843 -1.288722 14 1 0 3.150536 1.625342 0.210941 15 6 0 -1.066325 -1.603547 -0.950496 16 1 0 -0.110608 -2.098961 -0.800787 17 1 0 -1.151206 -1.324064 -2.000263 18 1 0 -1.870852 -2.297491 -0.708349 19 8 0 -2.484245 0.174769 -0.406476 20 8 0 -2.803510 1.229684 0.275521 21 8 0 1.790035 -0.660453 -0.315352 22 8 0 2.955390 -0.981084 0.436622 23 1 0 3.651350 -0.848552 -0.214737 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1837438 0.7812407 0.6785460 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 600.9481677771 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 600.9323432989 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.58D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p065.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000276 0.000504 -0.000394 Ang= -0.08 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.186407594 A.U. after 14 cycles NFock= 14 Conv=0.38D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000010649 -0.000029277 -0.000023614 2 6 0.000035858 -0.000004898 0.000035961 3 1 -0.000038753 0.000016827 -0.000012838 4 1 0.000036040 0.000025666 -0.000012298 5 6 -0.000167822 0.000027925 -0.000018526 6 6 -0.000005801 0.000001075 0.000007847 7 1 0.000023135 -0.000045156 -0.000006293 8 1 0.000002668 -0.000008497 0.000039703 9 6 0.000098064 0.000033084 -0.000044391 10 1 -0.000008172 -0.000018214 -0.000029296 11 6 0.000053633 0.000011711 0.000042937 12 1 -0.000004734 -0.000019313 -0.000022577 13 1 -0.000009975 -0.000017652 0.000044207 14 1 -0.000055988 -0.000021918 -0.000034828 15 6 0.000047906 -0.000076756 -0.000026412 16 1 -0.000054574 0.000008347 -0.000018808 17 1 -0.000001384 -0.000012565 0.000031432 18 1 0.000029307 0.000027692 -0.000010409 19 8 0.000138383 0.000016465 0.000068952 20 8 -0.000058433 0.000030042 -0.000024225 21 8 -0.000020026 -0.000009410 -0.000038504 22 8 0.000120220 0.000039266 -0.000030011 23 1 -0.000170199 0.000025557 0.000081991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000170199 RMS 0.000049372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000216033 RMS 0.000040541 Search for a local minimum. Step number 7 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.82D-06 DEPred=-3.75D-06 R= 7.52D-01 TightC=F SS= 1.41D+00 RLast= 2.82D-02 DXNew= 6.8800D-01 8.4540D-02 Trust test= 7.52D-01 RLast= 2.82D-02 DXMaxT set to 4.09D-01 ITU= 1 1 1 -1 1 1 0 Eigenvalues --- 0.00286 0.00371 0.00403 0.00421 0.00459 Eigenvalues --- 0.00674 0.00874 0.01143 0.03259 0.03863 Eigenvalues --- 0.04428 0.04781 0.04964 0.05593 0.05599 Eigenvalues --- 0.05676 0.05690 0.05769 0.05792 0.06508 Eigenvalues --- 0.07510 0.08197 0.08994 0.12678 0.14769 Eigenvalues --- 0.15836 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16013 0.16064 0.16250 0.16917 Eigenvalues --- 0.17771 0.18383 0.20233 0.22212 0.24965 Eigenvalues --- 0.27466 0.28171 0.29598 0.29688 0.30597 Eigenvalues --- 0.31480 0.33100 0.33954 0.34058 0.34110 Eigenvalues --- 0.34154 0.34199 0.34219 0.34263 0.34276 Eigenvalues --- 0.34326 0.34459 0.34860 0.35420 0.38164 Eigenvalues --- 0.41790 0.52187 0.54411 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.70276447D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.71847 0.18850 0.05894 0.02030 0.01379 Iteration 1 RMS(Cart)= 0.00168841 RMS(Int)= 0.00000380 Iteration 2 RMS(Cart)= 0.00000365 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05722 -0.00004 -0.00004 -0.00006 -0.00010 2.05712 R2 2.05808 -0.00004 -0.00004 -0.00007 -0.00011 2.05796 R3 2.05854 -0.00005 -0.00006 -0.00004 -0.00010 2.05844 R4 2.86762 -0.00002 0.00004 -0.00011 -0.00007 2.86756 R5 2.89341 -0.00001 -0.00006 0.00011 0.00005 2.89346 R6 2.86606 0.00006 0.00013 -0.00005 0.00008 2.86615 R7 2.81329 -0.00007 0.00004 -0.00015 -0.00011 2.81318 R8 2.06084 -0.00005 -0.00004 -0.00009 -0.00013 2.06071 R9 2.06445 -0.00004 -0.00002 -0.00009 -0.00011 2.06434 R10 2.87549 -0.00001 0.00000 -0.00004 -0.00004 2.87544 R11 2.06504 -0.00003 0.00001 -0.00012 -0.00011 2.06493 R12 2.86972 -0.00005 0.00006 -0.00023 -0.00018 2.86955 R13 2.69655 -0.00008 -0.00015 0.00004 -0.00011 2.69644 R14 2.05943 -0.00002 -0.00006 0.00000 -0.00006 2.05937 R15 2.06150 -0.00005 -0.00004 -0.00008 -0.00012 2.06138 R16 2.05767 -0.00006 -0.00008 -0.00006 -0.00014 2.05753 R17 2.05385 -0.00005 -0.00005 -0.00006 -0.00011 2.05373 R18 2.05913 -0.00003 -0.00005 -0.00004 -0.00008 2.05905 R19 2.05925 -0.00004 -0.00005 -0.00006 -0.00011 2.05914 R20 2.44929 0.00003 -0.00048 0.00059 0.00012 2.44941 R21 2.69000 -0.00003 -0.00031 0.00037 0.00007 2.69007 R22 1.81865 -0.00018 -0.00016 -0.00010 -0.00026 1.81839 A1 1.90466 0.00000 -0.00010 0.00015 0.00005 1.90472 A2 1.89738 0.00001 -0.00001 0.00007 0.00006 1.89744 A3 1.93983 0.00000 0.00017 -0.00023 -0.00006 1.93977 A4 1.89002 0.00000 -0.00007 0.00004 -0.00004 1.88998 A5 1.91322 0.00000 -0.00005 0.00006 0.00001 1.91323 A6 1.91794 0.00000 0.00005 -0.00008 -0.00003 1.91791 A7 1.98299 -0.00002 -0.00014 0.00012 -0.00002 1.98297 A8 1.95651 -0.00001 0.00002 -0.00014 -0.00012 1.95638 A9 1.88262 0.00003 0.00001 0.00018 0.00019 1.88281 A10 1.98546 0.00002 0.00008 -0.00017 -0.00009 1.98537 A11 1.85550 -0.00002 -0.00006 0.00007 0.00001 1.85551 A12 1.78327 0.00000 0.00010 -0.00003 0.00007 1.78335 A13 1.87064 -0.00002 0.00000 -0.00016 -0.00016 1.87049 A14 1.90609 -0.00002 0.00007 -0.00004 0.00003 1.90612 A15 2.04020 0.00007 0.00007 0.00023 0.00030 2.04050 A16 1.87349 0.00001 -0.00008 0.00012 0.00004 1.87352 A17 1.85726 -0.00003 -0.00011 -0.00006 -0.00017 1.85709 A18 1.90870 -0.00002 0.00003 -0.00009 -0.00006 1.90864 A19 1.92007 -0.00002 -0.00017 0.00008 -0.00009 1.91997 A20 1.94643 0.00001 0.00006 0.00006 0.00012 1.94655 A21 1.85485 0.00004 0.00014 0.00009 0.00023 1.85508 A22 1.91208 0.00001 -0.00002 -0.00001 -0.00004 1.91204 A23 1.87959 -0.00001 -0.00006 -0.00011 -0.00017 1.87942 A24 1.94905 -0.00003 0.00005 -0.00010 -0.00005 1.94900 A25 1.92330 0.00000 0.00007 -0.00005 0.00002 1.92332 A26 1.92935 -0.00002 -0.00001 -0.00015 -0.00016 1.92918 A27 1.93188 -0.00002 -0.00006 0.00000 -0.00006 1.93183 A28 1.89333 0.00001 -0.00004 0.00005 0.00001 1.89334 A29 1.88120 0.00002 0.00008 0.00011 0.00019 1.88139 A30 1.90367 0.00001 -0.00005 0.00005 0.00001 1.90368 A31 1.91095 0.00003 0.00009 0.00007 0.00016 1.91110 A32 1.93070 0.00000 0.00012 -0.00017 -0.00005 1.93065 A33 1.92542 0.00000 -0.00003 -0.00001 -0.00003 1.92538 A34 1.89454 -0.00001 -0.00009 0.00009 0.00000 1.89454 A35 1.90533 -0.00001 -0.00006 0.00002 -0.00004 1.90530 A36 1.89643 0.00000 -0.00003 0.00000 -0.00004 1.89639 A37 1.98391 0.00016 0.00036 0.00020 0.00056 1.98448 A38 1.89073 -0.00022 0.00006 -0.00058 -0.00051 1.89022 A39 1.77569 -0.00012 0.00015 -0.00061 -0.00046 1.77524 D1 0.87610 -0.00001 -0.00032 -0.00005 -0.00037 0.87573 D2 -3.12592 -0.00001 -0.00031 -0.00032 -0.00063 -3.12655 D3 -1.17609 0.00001 -0.00017 -0.00033 -0.00050 -1.17659 D4 -1.23090 -0.00001 -0.00028 -0.00013 -0.00041 -1.23131 D5 1.05026 -0.00001 -0.00026 -0.00040 -0.00066 1.04960 D6 3.00009 0.00001 -0.00012 -0.00041 -0.00053 2.99956 D7 2.97710 -0.00001 -0.00019 -0.00016 -0.00035 2.97675 D8 -1.02492 0.00000 -0.00017 -0.00043 -0.00061 -1.02553 D9 0.92491 0.00001 -0.00003 -0.00044 -0.00047 0.92443 D10 -1.29519 -0.00001 -0.00088 -0.00031 -0.00118 -1.29637 D11 2.96367 -0.00001 -0.00082 -0.00034 -0.00116 2.96251 D12 0.78592 -0.00002 -0.00097 -0.00036 -0.00133 0.78458 D13 2.72128 0.00000 -0.00086 -0.00005 -0.00091 2.72038 D14 0.69695 0.00001 -0.00080 -0.00008 -0.00088 0.69608 D15 -1.48080 -0.00001 -0.00095 -0.00010 -0.00105 -1.48185 D16 0.77267 0.00000 -0.00098 0.00003 -0.00096 0.77171 D17 -1.25166 0.00000 -0.00093 -0.00001 -0.00093 -1.25259 D18 2.85377 -0.00002 -0.00108 -0.00003 -0.00111 2.85266 D19 -1.14282 0.00002 0.00046 -0.00037 0.00009 -1.14273 D20 3.05320 0.00001 0.00044 -0.00042 0.00002 3.05322 D21 0.95439 0.00002 0.00042 -0.00030 0.00012 0.95451 D22 1.13708 0.00000 0.00036 -0.00050 -0.00014 1.13694 D23 -0.95009 -0.00001 0.00034 -0.00054 -0.00020 -0.95029 D24 -3.04889 0.00000 0.00032 -0.00043 -0.00010 -3.04900 D25 3.12913 -0.00001 0.00038 -0.00050 -0.00012 3.12901 D26 1.04196 -0.00002 0.00036 -0.00055 -0.00018 1.04178 D27 -1.05684 -0.00001 0.00034 -0.00043 -0.00009 -1.05693 D28 1.03886 0.00000 0.00033 0.00053 0.00086 1.03972 D29 -1.09396 0.00002 0.00053 0.00025 0.00077 -1.09319 D30 3.10339 0.00000 0.00041 0.00042 0.00083 3.10422 D31 -0.96686 0.00002 0.00047 0.00010 0.00057 -0.96629 D32 -3.09216 0.00001 0.00058 0.00002 0.00061 -3.09156 D33 1.06318 0.00002 0.00040 0.00006 0.00045 1.06363 D34 1.12140 0.00000 0.00043 0.00000 0.00043 1.12183 D35 -1.00390 0.00000 0.00054 -0.00008 0.00046 -1.00344 D36 -3.13174 0.00001 0.00036 -0.00005 0.00031 -3.13143 D37 3.13989 0.00000 0.00030 0.00005 0.00035 3.14024 D38 1.01459 -0.00001 0.00041 -0.00002 0.00038 1.01497 D39 -1.11326 0.00000 0.00022 0.00001 0.00023 -1.11302 D40 1.08371 -0.00002 0.00046 -0.00078 -0.00032 1.08339 D41 -1.00899 -0.00002 0.00047 -0.00071 -0.00024 -1.00924 D42 -3.12024 -0.00001 0.00057 -0.00068 -0.00011 -3.12035 D43 -1.04621 -0.00001 0.00066 -0.00091 -0.00025 -1.04646 D44 -3.13891 -0.00001 0.00066 -0.00084 -0.00018 -3.13909 D45 1.03302 0.00001 0.00077 -0.00081 -0.00004 1.03298 D46 -3.12701 0.00001 0.00071 -0.00070 0.00001 -3.12700 D47 1.06347 0.00002 0.00072 -0.00063 0.00009 1.06356 D48 -1.04778 0.00003 0.00082 -0.00059 0.00023 -1.04756 D49 -2.91871 0.00000 0.00046 -0.00075 -0.00029 -2.91901 D50 -0.86165 -0.00001 0.00030 -0.00067 -0.00037 -0.86202 D51 1.23829 -0.00002 0.00027 -0.00082 -0.00055 1.23774 D52 -1.91600 0.00006 0.00393 0.00285 0.00678 -1.90921 Item Value Threshold Converged? Maximum Force 0.000216 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.013075 0.001800 NO RMS Displacement 0.001688 0.001200 NO Predicted change in Energy=-5.308242D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.232077 0.161038 2.038787 2 6 0 -1.160143 -0.733317 1.422376 3 1 0 -0.247736 -1.270293 1.677621 4 1 0 -2.009548 -1.378758 1.642483 5 6 0 -1.148180 -0.381211 -0.053604 6 6 0 -0.129314 0.702272 -0.417481 7 1 0 -0.528390 1.652324 -0.060701 8 1 0 -0.049716 0.770246 -1.504857 9 6 0 1.262504 0.568299 0.182701 10 1 0 1.195307 0.500805 1.271258 11 6 0 2.149529 1.739857 -0.200025 12 1 0 1.734648 2.669059 0.189922 13 1 0 2.225742 1.823662 -1.284965 14 1 0 3.147447 1.619521 0.218495 15 6 0 -1.069499 -1.614058 -0.933532 16 1 0 -0.114644 -2.109570 -0.779153 17 1 0 -1.152221 -1.340845 -1.985075 18 1 0 -1.875145 -2.305667 -0.688686 19 8 0 -2.486551 0.169093 -0.402990 20 8 0 -2.806196 1.229109 0.270991 21 8 0 1.787657 -0.668818 -0.296660 22 8 0 2.951075 -0.983987 0.460668 23 1 0 3.648856 -0.849669 -0.188171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088580 0.000000 3 H 1.774282 1.089027 0.000000 4 H 1.769883 1.089280 1.765497 0.000000 5 C 2.163139 1.517445 2.144389 2.147968 0.000000 6 C 2.746320 2.551196 2.880016 3.479859 1.531153 7 H 2.669636 2.879221 3.412069 3.779169 2.125900 8 H 3.785039 3.473103 3.785654 4.285430 2.153743 9 C 3.135897 3.016657 2.809988 4.077784 2.601693 10 H 2.568411 2.663464 2.320408 3.733854 2.832868 11 C 4.352035 4.438773 4.281756 5.515298 3.923678 12 H 4.302317 4.634104 4.654202 5.702084 4.204063 13 H 5.076234 5.033096 4.946470 6.063260 4.214387 14 H 4.961942 5.053762 4.691199 6.132864 4.746512 15 C 3.465844 2.516788 2.758911 2.752256 1.516699 16 H 3.787493 2.798905 2.599584 3.160549 2.140524 17 H 4.295753 3.461196 3.773382 3.727684 2.156732 18 H 3.733266 2.727654 3.052845 2.512285 2.152983 19 O 2.745186 2.430158 3.378323 2.609087 1.488672 20 O 2.596869 2.808255 3.843350 3.052312 2.333990 21 O 3.906631 3.413030 2.898686 4.322390 2.959887 22 O 4.615225 4.229638 3.434434 5.114716 4.175129 23 H 5.459338 5.072856 4.340683 5.970659 4.821733 6 7 8 9 10 6 C 0.000000 7 H 1.090482 0.000000 8 H 1.092402 1.758629 0.000000 9 C 1.521619 2.107524 2.147221 0.000000 10 H 2.155702 2.463989 3.054422 1.092715 0.000000 11 C 2.513364 2.682970 2.734852 1.518499 2.147198 12 H 2.776967 2.493573 3.108331 2.153176 2.482237 13 H 2.748878 3.018845 2.517091 2.158195 3.057126 14 H 3.461644 3.686571 3.730022 2.158555 2.484087 15 C 2.552576 3.424016 2.655424 3.383327 3.803037 16 H 2.835044 3.852168 2.970556 3.161121 3.568503 17 H 2.770923 3.612677 2.429574 3.764968 4.416590 18 H 3.488434 4.227742 3.668728 4.343252 4.598406 19 O 2.416828 2.480228 2.741105 3.815470 4.058229 20 O 2.813760 2.340412 3.310947 4.122958 4.188435 21 O 2.359929 3.287469 2.628038 1.426896 2.043836 22 O 3.619864 4.396435 3.993166 2.310440 2.438111 23 H 4.090926 4.870893 4.247026 2.800510 3.158103 11 12 13 14 15 11 C 0.000000 12 H 1.089772 0.000000 13 H 1.090837 1.769508 0.000000 14 H 1.088797 1.760213 1.775276 0.000000 15 C 4.706264 5.241230 4.774939 5.437448 0.000000 16 H 4.503327 5.214814 4.604733 5.053975 1.086790 17 H 4.855789 5.398514 4.681335 5.666272 1.089602 18 H 5.727395 6.208901 5.850143 6.438673 1.089650 19 O 4.899157 4.941649 5.071606 5.850806 2.338619 20 O 5.004192 4.764378 5.300462 5.966662 3.542681 21 O 2.437623 3.373574 2.716822 2.711257 3.076106 22 O 2.915187 3.859760 3.384706 2.622111 4.301837 23 H 2.992284 4.023506 3.221010 2.552193 4.837637 16 17 18 19 20 16 H 0.000000 17 H 1.766848 0.000000 18 H 1.773697 1.770346 0.000000 19 O 3.310551 2.561902 2.565127 0.000000 20 O 4.415204 3.798701 3.779216 1.296170 0.000000 21 O 2.434608 3.456190 4.031014 4.356863 5.002783 22 O 3.493240 4.790203 5.134223 5.625236 6.170895 23 H 4.012548 5.149802 5.734547 6.223122 6.797047 21 22 23 21 O 0.000000 22 O 1.423524 0.000000 23 H 1.873109 0.962253 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.223691 0.152477 2.033027 2 6 0 -1.152944 -0.737886 1.410729 3 1 0 -0.239636 -1.276052 1.660180 4 1 0 -2.001483 -1.385121 1.628899 5 6 0 -1.144956 -0.376350 -0.062996 6 6 0 -0.127528 0.709916 -0.422571 7 1 0 -0.526112 1.657480 -0.058697 8 1 0 -0.050772 0.784875 -1.509692 9 6 0 1.265898 0.572767 0.173147 10 1 0 1.201546 0.498287 1.261419 11 6 0 2.151398 1.747164 -0.204373 12 1 0 1.737104 2.673660 0.192575 13 1 0 2.224768 1.837936 -1.288948 14 1 0 3.150449 1.624627 0.210791 15 6 0 -1.067990 -1.603512 -0.950986 16 1 0 -0.112514 -2.099550 -0.802244 17 1 0 -1.153555 -1.323624 -2.000545 18 1 0 -1.872685 -2.297051 -0.708486 19 8 0 -2.484477 0.175545 -0.405401 20 8 0 -2.802860 1.231081 0.276164 21 8 0 1.790373 -0.661014 -0.315466 22 8 0 2.955888 -0.980468 0.436825 23 1 0 3.651928 -0.841678 -0.212941 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1837734 0.7811376 0.6784785 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 600.9409868225 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 600.9251599645 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.58D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p065.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000044 -0.000083 0.000066 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.186408010 A.U. after 13 cycles NFock= 13 Conv=0.75D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000715 -0.000001368 0.000009407 2 6 0.000003393 0.000017698 0.000013195 3 1 0.000000456 0.000009992 -0.000004022 4 1 0.000004549 0.000008063 -0.000001092 5 6 -0.000079929 0.000044511 -0.000011905 6 6 0.000005303 0.000005352 0.000008270 7 1 0.000002559 -0.000000304 0.000000207 8 1 -0.000004157 -0.000002195 0.000000909 9 6 -0.000027166 -0.000005082 -0.000011670 10 1 -0.000011323 -0.000012309 0.000008986 11 6 0.000006786 0.000016897 0.000003467 12 1 0.000006674 -0.000006086 -0.000010587 13 1 0.000000240 0.000000631 -0.000001987 14 1 -0.000011830 0.000006571 -0.000004281 15 6 0.000006509 -0.000014148 -0.000023835 16 1 -0.000004607 0.000002509 0.000000036 17 1 -0.000002941 -0.000007420 0.000002507 18 1 0.000004786 -0.000000321 -0.000001924 19 8 0.000050067 0.000016853 0.000033935 20 8 0.000035407 -0.000053168 -0.000019787 21 8 0.000015946 -0.000002035 0.000042616 22 8 -0.000001079 -0.000005956 -0.000061453 23 1 -0.000000359 -0.000018684 0.000029008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079929 RMS 0.000020105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000093915 RMS 0.000017873 Search for a local minimum. Step number 8 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -4.16D-07 DEPred=-5.31D-07 R= 7.85D-01 Trust test= 7.85D-01 RLast= 8.06D-03 DXMaxT set to 4.09D-01 ITU= 0 1 1 1 -1 1 1 0 Eigenvalues --- 0.00285 0.00357 0.00402 0.00423 0.00459 Eigenvalues --- 0.00702 0.00887 0.01146 0.03227 0.03821 Eigenvalues --- 0.04430 0.04756 0.04963 0.05588 0.05609 Eigenvalues --- 0.05671 0.05681 0.05767 0.05791 0.06631 Eigenvalues --- 0.07512 0.08128 0.08995 0.12730 0.15751 Eigenvalues --- 0.15954 0.15993 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16032 0.16128 0.16615 0.16916 Eigenvalues --- 0.17820 0.18450 0.20338 0.24438 0.25032 Eigenvalues --- 0.27427 0.28408 0.29453 0.29704 0.30746 Eigenvalues --- 0.31148 0.33629 0.33907 0.33969 0.34076 Eigenvalues --- 0.34154 0.34202 0.34209 0.34261 0.34271 Eigenvalues --- 0.34343 0.34669 0.34885 0.36095 0.38397 Eigenvalues --- 0.42294 0.51532 0.56036 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-6.58434494D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.72573 0.20160 0.05245 0.01594 0.00428 Iteration 1 RMS(Cart)= 0.00039916 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05712 0.00000 0.00003 -0.00003 -0.00001 2.05711 R2 2.05796 0.00000 0.00003 -0.00005 -0.00002 2.05794 R3 2.05844 -0.00001 0.00002 -0.00005 -0.00003 2.05841 R4 2.86756 0.00001 0.00005 -0.00002 0.00003 2.86758 R5 2.89346 -0.00003 -0.00002 -0.00003 -0.00005 2.89341 R6 2.86615 0.00003 0.00003 0.00008 0.00010 2.86625 R7 2.81318 -0.00009 0.00003 -0.00033 -0.00031 2.81288 R8 2.06071 0.00000 0.00003 -0.00005 -0.00002 2.06070 R9 2.06434 0.00000 0.00003 -0.00005 -0.00001 2.06433 R10 2.87544 -0.00002 0.00001 -0.00008 -0.00007 2.87538 R11 2.06493 0.00001 0.00004 -0.00003 0.00002 2.06495 R12 2.86955 0.00002 0.00008 -0.00004 0.00004 2.86959 R13 2.69644 0.00002 -0.00001 0.00002 0.00001 2.69645 R14 2.05937 -0.00001 0.00001 -0.00003 -0.00003 2.05934 R15 2.06138 0.00000 0.00003 -0.00004 -0.00001 2.06137 R16 2.05753 -0.00001 0.00003 -0.00007 -0.00004 2.05749 R17 2.05373 0.00000 0.00002 -0.00005 -0.00002 2.05371 R18 2.05905 0.00000 0.00002 -0.00003 -0.00001 2.05903 R19 2.05914 0.00000 0.00002 -0.00005 -0.00002 2.05912 R20 2.44941 -0.00006 -0.00015 0.00007 -0.00008 2.44933 R21 2.69007 -0.00001 -0.00012 0.00000 -0.00012 2.68995 R22 1.81839 -0.00002 0.00005 -0.00010 -0.00006 1.81834 A1 1.90472 0.00000 -0.00004 0.00002 -0.00002 1.90469 A2 1.89744 0.00000 -0.00003 0.00001 -0.00001 1.89743 A3 1.93977 0.00001 0.00007 0.00000 0.00007 1.93984 A4 1.88998 0.00001 0.00000 0.00004 0.00003 1.89001 A5 1.91323 -0.00001 -0.00002 -0.00004 -0.00006 1.91318 A6 1.91791 0.00000 0.00002 -0.00003 -0.00001 1.91790 A7 1.98297 -0.00002 -0.00004 -0.00013 -0.00017 1.98279 A8 1.95638 0.00002 0.00004 0.00003 0.00007 1.95645 A9 1.88281 0.00000 -0.00004 0.00010 0.00006 1.88286 A10 1.98537 0.00000 0.00004 -0.00010 -0.00006 1.98531 A11 1.85551 0.00001 -0.00002 0.00004 0.00003 1.85554 A12 1.78335 0.00000 0.00002 0.00010 0.00012 1.78347 A13 1.87049 0.00001 0.00005 -0.00003 0.00002 1.87051 A14 1.90612 0.00001 0.00001 0.00001 0.00002 1.90614 A15 2.04050 -0.00004 -0.00008 -0.00005 -0.00013 2.04037 A16 1.87352 -0.00001 -0.00003 0.00007 0.00004 1.87357 A17 1.85709 0.00001 0.00002 -0.00002 0.00000 1.85709 A18 1.90864 0.00002 0.00003 0.00003 0.00006 1.90870 A19 1.91997 0.00000 -0.00002 -0.00008 -0.00010 1.91988 A20 1.94655 -0.00001 -0.00002 -0.00003 -0.00004 1.94650 A21 1.85508 -0.00001 -0.00004 0.00002 -0.00002 1.85506 A22 1.91204 0.00001 0.00001 0.00008 0.00008 1.91212 A23 1.87942 -0.00001 0.00004 -0.00007 -0.00004 1.87938 A24 1.94900 0.00002 0.00003 0.00008 0.00011 1.94911 A25 1.92332 0.00000 0.00002 0.00000 0.00002 1.92335 A26 1.92918 0.00000 0.00005 -0.00007 -0.00002 1.92916 A27 1.93183 0.00001 0.00001 0.00004 0.00005 1.93188 A28 1.89334 0.00000 -0.00001 -0.00003 -0.00004 1.89330 A29 1.88139 -0.00001 -0.00004 0.00002 -0.00002 1.88137 A30 1.90368 0.00000 -0.00002 0.00002 0.00001 1.90368 A31 1.91110 0.00000 -0.00002 0.00002 0.00000 1.91110 A32 1.93065 0.00001 0.00005 -0.00001 0.00004 1.93069 A33 1.92538 0.00001 0.00001 0.00002 0.00003 1.92541 A34 1.89454 0.00000 -0.00002 0.00002 -0.00001 1.89453 A35 1.90530 0.00000 -0.00001 -0.00002 -0.00003 1.90527 A36 1.89639 -0.00001 0.00000 -0.00003 -0.00003 1.89636 A37 1.98448 -0.00006 -0.00007 -0.00002 -0.00009 1.98439 A38 1.89022 0.00008 0.00016 0.00006 0.00022 1.89044 A39 1.77524 0.00004 0.00017 0.00004 0.00021 1.77545 D1 0.87573 0.00000 0.00006 0.00012 0.00018 0.87590 D2 -3.12655 -0.00001 0.00011 -0.00012 0.00000 -3.12655 D3 -1.17659 0.00000 0.00013 0.00008 0.00021 -1.17638 D4 -1.23131 0.00000 0.00008 0.00012 0.00020 -1.23111 D5 1.04960 0.00000 0.00013 -0.00011 0.00002 1.04962 D6 2.99956 0.00001 0.00015 0.00008 0.00023 2.99979 D7 2.97675 0.00000 0.00008 0.00012 0.00020 2.97695 D8 -1.02553 0.00000 0.00014 -0.00012 0.00002 -1.02551 D9 0.92443 0.00001 0.00015 0.00008 0.00023 0.92466 D10 -1.29637 0.00001 0.00011 -0.00018 -0.00007 -1.29645 D11 2.96251 0.00000 0.00011 -0.00026 -0.00014 2.96237 D12 0.78458 0.00000 0.00012 -0.00027 -0.00015 0.78444 D13 2.72038 0.00000 0.00005 -0.00001 0.00004 2.72042 D14 0.69608 0.00000 0.00005 -0.00008 -0.00003 0.69605 D15 -1.48185 0.00000 0.00006 -0.00009 -0.00003 -1.48188 D16 0.77171 0.00000 0.00002 -0.00011 -0.00009 0.77162 D17 -1.25259 -0.00001 0.00002 -0.00018 -0.00015 -1.25275 D18 2.85266 0.00000 0.00003 -0.00019 -0.00016 2.85250 D19 -1.14273 0.00001 0.00008 -0.00021 -0.00013 -1.14286 D20 3.05322 0.00001 0.00009 -0.00023 -0.00014 3.05308 D21 0.95451 0.00001 0.00006 -0.00021 -0.00015 0.95437 D22 1.13694 -0.00001 0.00010 -0.00046 -0.00036 1.13658 D23 -0.95029 -0.00001 0.00011 -0.00048 -0.00037 -0.95066 D24 -3.04900 -0.00001 0.00008 -0.00046 -0.00038 -3.04938 D25 3.12901 0.00000 0.00010 -0.00039 -0.00029 3.12872 D26 1.04178 0.00000 0.00012 -0.00042 -0.00030 1.04148 D27 -1.05693 0.00000 0.00009 -0.00039 -0.00031 -1.05724 D28 1.03972 -0.00002 -0.00012 -0.00026 -0.00038 1.03934 D29 -1.09319 0.00001 -0.00004 -0.00019 -0.00023 -1.09341 D30 3.10422 0.00001 -0.00009 -0.00014 -0.00022 3.10400 D31 -0.96629 0.00000 -0.00005 0.00011 0.00006 -0.96622 D32 -3.09156 0.00000 -0.00003 0.00009 0.00005 -3.09151 D33 1.06363 -0.00001 -0.00004 -0.00001 -0.00004 1.06359 D34 1.12183 0.00000 -0.00003 0.00003 0.00000 1.12183 D35 -1.00344 0.00000 -0.00001 0.00000 -0.00001 -1.00345 D36 -3.13143 -0.00001 -0.00001 -0.00009 -0.00010 -3.13154 D37 3.14024 0.00001 -0.00003 0.00011 0.00008 3.14032 D38 1.01497 0.00001 -0.00002 0.00008 0.00007 1.01504 D39 -1.11302 0.00000 -0.00002 -0.00001 -0.00003 -1.11305 D40 1.08339 0.00000 0.00019 -0.00066 -0.00048 1.08292 D41 -1.00924 0.00000 0.00016 -0.00059 -0.00043 -1.00966 D42 -3.12035 0.00000 0.00015 -0.00060 -0.00046 -3.12080 D43 -1.04646 0.00000 0.00022 -0.00060 -0.00038 -1.04685 D44 -3.13909 0.00001 0.00019 -0.00053 -0.00033 -3.13942 D45 1.03298 0.00000 0.00018 -0.00054 -0.00036 1.03262 D46 -3.12700 -0.00001 0.00015 -0.00061 -0.00046 -3.12746 D47 1.06356 -0.00001 0.00012 -0.00053 -0.00041 1.06314 D48 -1.04756 -0.00001 0.00011 -0.00055 -0.00044 -1.04800 D49 -2.91901 0.00000 0.00018 -0.00001 0.00017 -2.91884 D50 -0.86202 -0.00001 0.00016 -0.00013 0.00003 -0.86199 D51 1.23774 0.00001 0.00021 -0.00004 0.00017 1.23792 D52 -1.90921 -0.00001 -0.00060 0.00001 -0.00058 -1.90980 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.002127 0.001800 NO RMS Displacement 0.000399 0.001200 YES Predicted change in Energy=-7.075821D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.231854 0.161203 2.038741 2 6 0 -1.159828 -0.733135 1.422321 3 1 0 -0.247243 -1.269862 1.677396 4 1 0 -2.009033 -1.378756 1.642596 5 6 0 -1.148187 -0.381123 -0.053700 6 6 0 -0.129392 0.702382 -0.417603 7 1 0 -0.528473 1.652419 -0.060816 8 1 0 -0.049765 0.770331 -1.504971 9 6 0 1.262334 0.568352 0.182690 10 1 0 1.194928 0.500814 1.271241 11 6 0 2.149389 1.739943 -0.199948 12 1 0 1.734239 2.669191 0.189567 13 1 0 2.226012 1.823495 -1.284873 14 1 0 3.147140 1.619882 0.218992 15 6 0 -1.069378 -1.613997 -0.933673 16 1 0 -0.114343 -2.109215 -0.779549 17 1 0 -1.152474 -1.340858 -1.985198 18 1 0 -1.874722 -2.305864 -0.688616 19 8 0 -2.486472 0.169086 -0.402877 20 8 0 -2.806091 1.228857 0.271421 21 8 0 1.787423 -0.668831 -0.296586 22 8 0 2.950614 -0.984428 0.460793 23 1 0 3.648580 -0.850795 -0.187944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088577 0.000000 3 H 1.774254 1.089014 0.000000 4 H 1.769862 1.089265 1.765496 0.000000 5 C 2.163198 1.517460 2.144353 2.147963 0.000000 6 C 2.746257 2.551045 2.879697 3.479742 1.531128 7 H 2.669572 2.879092 3.411774 3.779113 2.125886 8 H 3.785005 3.472994 3.785346 4.285380 2.153733 9 C 3.135550 3.016193 2.809270 4.077303 2.601537 10 H 2.567814 2.662768 2.319507 3.733103 2.832573 11 C 4.351661 4.438331 4.281027 5.514864 3.923559 12 H 4.301995 4.633695 4.653605 5.701689 4.203805 13 H 5.076068 5.032809 4.945795 6.063011 4.214421 14 H 4.961333 5.053183 4.690352 6.132259 4.746389 15 C 3.465974 2.516905 2.758988 2.752354 1.516754 16 H 3.787663 2.799084 2.599761 3.160729 2.140559 17 H 4.295879 3.461296 3.773470 3.727736 2.156802 18 H 3.733387 2.727748 3.052868 2.512393 2.153044 19 O 2.745110 2.430090 3.378203 2.609161 1.488510 20 O 2.596445 2.807875 3.842924 3.052059 2.333749 21 O 3.906244 3.412487 2.897880 4.321747 2.959657 22 O 4.614698 4.228880 3.433349 5.113733 4.174788 23 H 5.459020 5.072236 4.339648 5.969774 4.821575 6 7 8 9 10 6 C 0.000000 7 H 1.090474 0.000000 8 H 1.092394 1.758642 0.000000 9 C 1.521584 2.107484 2.147230 0.000000 10 H 2.155609 2.463876 3.054382 1.092725 0.000000 11 C 2.513314 2.682902 2.734868 1.518520 2.147285 12 H 2.776709 2.493268 3.108021 2.153199 2.482485 13 H 2.748996 3.019068 2.517292 2.158194 3.057178 14 H 3.461607 3.686392 3.730145 2.158594 2.484083 15 C 2.552550 3.424022 2.655374 3.383163 3.802782 16 H 2.834839 3.852009 2.970218 3.160777 3.568219 17 H 2.771079 3.612801 2.429754 3.765119 4.416611 18 H 3.488434 4.227827 3.668771 4.342973 4.597960 19 O 2.416702 2.480130 2.741103 3.815213 4.057761 20 O 2.813653 2.340369 3.311064 4.122647 4.187820 21 O 2.359883 3.287425 2.628048 1.426901 2.043820 22 O 3.619855 4.396486 3.993204 2.310575 2.438279 23 H 4.091231 4.871346 4.247395 2.800985 3.158555 11 12 13 14 15 11 C 0.000000 12 H 1.089758 0.000000 13 H 1.090832 1.769467 0.000000 14 H 1.088776 1.760171 1.775259 0.000000 15 C 4.706136 5.240957 4.774860 5.437428 0.000000 16 H 4.502936 5.214365 4.604218 5.053763 1.086778 17 H 4.856001 5.398445 4.681640 5.666667 1.089594 18 H 5.727199 6.208621 5.850055 6.438504 1.089639 19 O 4.898977 4.941247 5.071735 5.850565 2.338650 20 O 5.004015 4.764017 5.300727 5.966289 3.542632 21 O 2.437734 3.373657 2.716755 2.711615 3.075797 22 O 2.915602 3.860318 3.384794 2.622884 4.301306 23 H 2.993266 4.024613 3.221611 2.553680 4.837118 16 17 18 19 20 16 H 0.000000 17 H 1.766827 0.000000 18 H 1.773661 1.770312 0.000000 19 O 3.310518 2.561878 2.565397 0.000000 20 O 4.415061 3.798712 3.779334 1.296128 0.000000 21 O 2.434065 3.456302 4.030492 4.356556 5.002421 22 O 3.492501 4.790120 5.133343 5.624805 6.170425 23 H 4.011634 5.149797 5.733652 6.222959 6.796965 21 22 23 21 O 0.000000 22 O 1.423460 0.000000 23 H 1.873185 0.962222 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.223439 0.152814 2.032921 2 6 0 -1.152551 -0.737593 1.410706 3 1 0 -0.239037 -1.275434 1.660046 4 1 0 -2.000856 -1.385032 1.629107 5 6 0 -1.144902 -0.376304 -0.063098 6 6 0 -0.127602 0.710002 -0.422809 7 1 0 -0.526244 1.657568 -0.059027 8 1 0 -0.050819 0.784827 -1.509929 9 6 0 1.265738 0.572932 0.173037 10 1 0 1.201179 0.498517 1.261312 11 6 0 2.151205 1.747371 -0.204515 12 1 0 1.736591 2.673933 0.191905 13 1 0 2.224983 1.837781 -1.289087 14 1 0 3.150096 1.625203 0.211086 15 6 0 -1.067739 -1.603580 -0.951006 16 1 0 -0.112058 -2.099256 -0.802463 17 1 0 -1.153691 -1.323881 -2.000575 18 1 0 -1.872095 -2.297397 -0.708226 19 8 0 -2.484365 0.175386 -0.405355 20 8 0 -2.802779 1.230729 0.276416 21 8 0 1.790216 -0.660938 -0.315362 22 8 0 2.955521 -0.980678 0.437014 23 1 0 3.651740 -0.842604 -0.212668 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1836758 0.7812561 0.6785698 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 600.9605353670 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 600.9447081621 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.58D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p065.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000033 -0.000006 -0.000020 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.186408077 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000262 0.000002313 0.000002113 2 6 -0.000000579 -0.000000687 0.000003909 3 1 -0.000000560 -0.000001711 0.000001149 4 1 -0.000002465 0.000000511 0.000003156 5 6 -0.000035812 0.000015931 -0.000005077 6 6 0.000006533 0.000000031 -0.000001937 7 1 0.000001155 0.000003430 -0.000000643 8 1 -0.000001224 0.000001092 -0.000003918 9 6 0.000001870 0.000005054 0.000007307 10 1 0.000002551 0.000000392 0.000001545 11 6 0.000005994 -0.000004175 0.000003048 12 1 -0.000000338 -0.000001446 -0.000003327 13 1 0.000000942 -0.000001136 -0.000005469 14 1 0.000003580 -0.000002139 -0.000001995 15 6 -0.000002437 -0.000002286 -0.000000691 16 1 -0.000000492 0.000001576 0.000002669 17 1 -0.000002915 0.000002011 -0.000000500 18 1 -0.000003910 -0.000002263 0.000001841 19 8 0.000019873 -0.000008995 0.000004548 20 8 0.000007015 -0.000005946 -0.000002401 21 8 -0.000000572 0.000000282 -0.000009009 22 8 -0.000002007 -0.000000629 0.000010062 23 1 0.000003538 -0.000001209 -0.000006378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035812 RMS 0.000006364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030525 RMS 0.000004711 Search for a local minimum. Step number 9 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -6.74D-08 DEPred=-7.08D-08 R= 9.52D-01 Trust test= 9.52D-01 RLast= 1.93D-03 DXMaxT set to 4.09D-01 ITU= 0 0 1 1 1 -1 1 1 0 Eigenvalues --- 0.00281 0.00341 0.00401 0.00428 0.00459 Eigenvalues --- 0.00701 0.00887 0.01147 0.03220 0.03832 Eigenvalues --- 0.04432 0.04805 0.04969 0.05592 0.05609 Eigenvalues --- 0.05645 0.05680 0.05768 0.05791 0.06827 Eigenvalues --- 0.07643 0.08242 0.08994 0.12707 0.15581 Eigenvalues --- 0.15937 0.15962 0.16000 0.16000 0.16001 Eigenvalues --- 0.16009 0.16034 0.16166 0.16591 0.17129 Eigenvalues --- 0.17797 0.18278 0.20552 0.22630 0.25376 Eigenvalues --- 0.27284 0.28032 0.29635 0.29866 0.30627 Eigenvalues --- 0.31824 0.33840 0.33952 0.34061 0.34150 Eigenvalues --- 0.34184 0.34201 0.34223 0.34269 0.34300 Eigenvalues --- 0.34452 0.34797 0.35332 0.36067 0.39291 Eigenvalues --- 0.41931 0.52050 0.54609 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.98807 0.00900 0.00702 -0.00167 -0.00242 Iteration 1 RMS(Cart)= 0.00013818 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05711 0.00000 0.00000 0.00000 0.00000 2.05712 R2 2.05794 0.00000 0.00000 0.00000 0.00000 2.05794 R3 2.05841 0.00000 0.00000 0.00000 0.00000 2.05842 R4 2.86758 0.00001 0.00000 0.00004 0.00003 2.86762 R5 2.89341 0.00002 0.00000 0.00007 0.00007 2.89348 R6 2.86625 0.00000 0.00000 0.00002 0.00002 2.86627 R7 2.81288 -0.00003 0.00000 -0.00016 -0.00016 2.81272 R8 2.06070 0.00000 0.00000 0.00000 0.00000 2.06070 R9 2.06433 0.00000 0.00000 0.00001 0.00001 2.06433 R10 2.87538 0.00001 0.00000 0.00002 0.00003 2.87540 R11 2.06495 0.00000 0.00000 0.00001 0.00001 2.06496 R12 2.86959 0.00000 0.00000 0.00001 0.00001 2.86959 R13 2.69645 0.00000 0.00000 0.00000 0.00000 2.69645 R14 2.05934 0.00000 0.00000 -0.00001 0.00000 2.05934 R15 2.06137 0.00000 0.00000 0.00001 0.00001 2.06138 R16 2.05749 0.00000 0.00000 0.00000 0.00000 2.05749 R17 2.05371 0.00000 0.00000 0.00000 0.00000 2.05371 R18 2.05903 0.00000 0.00000 0.00000 0.00000 2.05904 R19 2.05912 0.00000 0.00000 0.00001 0.00001 2.05913 R20 2.44933 -0.00001 0.00001 -0.00002 -0.00001 2.44932 R21 2.68995 0.00000 0.00001 -0.00002 -0.00001 2.68994 R22 1.81834 0.00001 0.00000 0.00000 0.00001 1.81834 A1 1.90469 0.00000 0.00000 0.00000 0.00001 1.90470 A2 1.89743 0.00000 0.00000 -0.00001 -0.00001 1.89742 A3 1.93984 0.00000 0.00000 0.00002 0.00002 1.93986 A4 1.89001 0.00000 0.00000 -0.00001 -0.00001 1.89000 A5 1.91318 0.00000 0.00000 0.00000 0.00000 1.91317 A6 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A7 1.98279 0.00000 0.00000 0.00001 0.00002 1.98281 A8 1.95645 0.00000 0.00000 -0.00001 -0.00001 1.95644 A9 1.88286 0.00000 0.00000 0.00002 0.00002 1.88288 A10 1.98531 0.00000 0.00000 -0.00003 -0.00002 1.98528 A11 1.85554 0.00000 0.00000 0.00002 0.00002 1.85556 A12 1.78347 0.00000 0.00000 -0.00002 -0.00002 1.78345 A13 1.87051 0.00000 0.00000 0.00000 0.00000 1.87050 A14 1.90614 -0.00001 0.00000 -0.00002 -0.00002 1.90612 A15 2.04037 0.00001 0.00000 0.00006 0.00006 2.04042 A16 1.87357 0.00000 0.00000 -0.00002 -0.00002 1.87355 A17 1.85709 -0.00001 0.00000 -0.00003 -0.00002 1.85706 A18 1.90870 0.00000 0.00000 0.00000 0.00000 1.90870 A19 1.91988 0.00000 0.00000 0.00002 0.00002 1.91990 A20 1.94650 0.00000 0.00000 0.00000 0.00000 1.94651 A21 1.85506 0.00000 0.00000 0.00000 0.00000 1.85506 A22 1.91212 0.00000 0.00000 0.00002 0.00002 1.91214 A23 1.87938 0.00000 0.00000 0.00000 0.00001 1.87939 A24 1.94911 -0.00001 0.00000 -0.00004 -0.00005 1.94906 A25 1.92335 0.00000 0.00000 -0.00001 -0.00001 1.92334 A26 1.92916 0.00000 0.00000 -0.00001 -0.00001 1.92915 A27 1.93188 0.00000 0.00000 0.00002 0.00002 1.93190 A28 1.89330 0.00000 0.00000 -0.00002 -0.00002 1.89329 A29 1.88137 0.00000 0.00000 0.00002 0.00002 1.88138 A30 1.90368 0.00000 0.00000 0.00000 0.00000 1.90368 A31 1.91110 0.00000 0.00000 -0.00002 -0.00002 1.91108 A32 1.93069 0.00000 0.00000 -0.00001 -0.00002 1.93067 A33 1.92541 0.00000 0.00000 0.00002 0.00002 1.92543 A34 1.89453 0.00000 0.00000 0.00002 0.00002 1.89455 A35 1.90527 0.00000 0.00000 0.00000 0.00000 1.90527 A36 1.89636 0.00000 0.00000 0.00000 0.00000 1.89636 A37 1.98439 -0.00001 -0.00001 -0.00004 -0.00005 1.98433 A38 1.89044 -0.00001 0.00000 -0.00002 -0.00002 1.89042 A39 1.77545 0.00000 0.00000 0.00000 0.00000 1.77545 D1 0.87590 0.00000 0.00000 -0.00008 -0.00008 0.87583 D2 -3.12655 0.00000 0.00001 -0.00011 -0.00011 -3.12666 D3 -1.17638 0.00000 0.00000 -0.00013 -0.00013 -1.17651 D4 -1.23111 0.00000 0.00000 -0.00009 -0.00009 -1.23120 D5 1.04962 0.00000 0.00001 -0.00013 -0.00012 1.04950 D6 2.99979 0.00000 0.00000 -0.00014 -0.00014 2.99965 D7 2.97695 0.00000 0.00000 -0.00008 -0.00008 2.97687 D8 -1.02551 0.00000 0.00001 -0.00012 -0.00011 -1.02562 D9 0.92466 0.00000 0.00000 -0.00013 -0.00013 0.92453 D10 -1.29645 0.00000 0.00000 -0.00004 -0.00004 -1.29649 D11 2.96237 0.00000 0.00000 -0.00001 -0.00001 2.96236 D12 0.78444 0.00000 0.00000 -0.00004 -0.00004 0.78440 D13 2.72042 0.00000 0.00000 -0.00001 -0.00002 2.72040 D14 0.69605 0.00000 0.00000 0.00002 0.00001 0.69606 D15 -1.48188 0.00000 0.00000 -0.00001 -0.00001 -1.48190 D16 0.77162 0.00000 0.00000 0.00001 0.00001 0.77163 D17 -1.25275 0.00000 0.00000 0.00004 0.00004 -1.25271 D18 2.85250 0.00000 0.00000 0.00001 0.00001 2.85252 D19 -1.14286 0.00000 -0.00001 -0.00014 -0.00015 -1.14301 D20 3.05308 0.00000 0.00000 -0.00014 -0.00015 3.05293 D21 0.95437 0.00000 0.00000 -0.00014 -0.00015 0.95422 D22 1.13658 0.00000 0.00000 -0.00016 -0.00016 1.13643 D23 -0.95066 0.00000 0.00000 -0.00016 -0.00015 -0.95081 D24 -3.04938 0.00000 0.00000 -0.00016 -0.00015 -3.04953 D25 3.12872 0.00000 0.00000 -0.00015 -0.00015 3.12857 D26 1.04148 0.00000 0.00000 -0.00015 -0.00015 1.04133 D27 -1.05724 0.00000 0.00000 -0.00015 -0.00015 -1.05739 D28 1.03934 0.00000 0.00003 -0.00008 -0.00005 1.03929 D29 -1.09341 0.00000 0.00003 -0.00012 -0.00009 -1.09350 D30 3.10400 0.00000 0.00003 -0.00009 -0.00006 3.10394 D31 -0.96622 0.00000 0.00000 -0.00012 -0.00012 -0.96634 D32 -3.09151 0.00000 0.00000 -0.00015 -0.00016 -3.09166 D33 1.06359 0.00000 0.00000 -0.00010 -0.00010 1.06349 D34 1.12183 0.00000 0.00000 -0.00010 -0.00010 1.12173 D35 -1.00345 0.00000 0.00000 -0.00014 -0.00014 -1.00359 D36 -3.13154 0.00000 0.00000 -0.00009 -0.00008 -3.13162 D37 3.14032 0.00000 0.00000 -0.00013 -0.00013 3.14019 D38 1.01504 0.00000 0.00000 -0.00017 -0.00017 1.01487 D39 -1.11305 0.00000 0.00000 -0.00012 -0.00012 -1.11317 D40 1.08292 0.00000 0.00000 -0.00013 -0.00014 1.08278 D41 -1.00966 0.00000 0.00000 -0.00010 -0.00010 -1.00976 D42 -3.12080 0.00000 0.00000 -0.00010 -0.00011 -3.12091 D43 -1.04685 0.00000 -0.00001 -0.00017 -0.00018 -1.04702 D44 -3.13942 0.00000 -0.00001 -0.00014 -0.00014 -3.13957 D45 1.03262 0.00000 -0.00001 -0.00014 -0.00015 1.03247 D46 -3.12746 0.00000 -0.00001 -0.00016 -0.00016 -3.12763 D47 1.06314 0.00000 -0.00001 -0.00012 -0.00013 1.06301 D48 -1.04800 0.00000 -0.00001 -0.00012 -0.00013 -1.04813 D49 -2.91884 0.00000 -0.00001 -0.00005 -0.00006 -2.91890 D50 -0.86199 0.00000 0.00000 -0.00003 -0.00004 -0.86203 D51 1.23792 0.00000 -0.00001 -0.00003 -0.00004 1.23788 D52 -1.90980 0.00000 -0.00011 0.00010 -0.00001 -1.90981 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000632 0.001800 YES RMS Displacement 0.000138 0.001200 YES Predicted change in Energy=-6.293527D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0886 -DE/DX = 0.0 ! ! R2 R(2,3) 1.089 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5175 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5311 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5168 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4885 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0905 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0924 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5216 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0927 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5185 -DE/DX = 0.0 ! ! R13 R(9,21) 1.4269 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0898 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0908 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0888 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0868 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0896 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0896 -DE/DX = 0.0 ! ! R20 R(19,20) 1.2961 -DE/DX = 0.0 ! ! R21 R(21,22) 1.4235 -DE/DX = 0.0 ! ! R22 R(22,23) 0.9622 -DE/DX = 0.0 ! ! A1 A(1,2,3) 109.1309 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.7148 -DE/DX = 0.0 ! ! A3 A(1,2,5) 111.1447 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.2897 -DE/DX = 0.0 ! ! A5 A(3,2,5) 109.6169 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.8876 -DE/DX = 0.0 ! ! A7 A(2,5,6) 113.6058 -DE/DX = 0.0 ! ! A8 A(2,5,15) 112.0965 -DE/DX = 0.0 ! ! A9 A(2,5,19) 107.88 -DE/DX = 0.0 ! ! A10 A(6,5,15) 113.7498 -DE/DX = 0.0 ! ! A11 A(6,5,19) 106.3144 -DE/DX = 0.0 ! ! A12 A(15,5,19) 102.1852 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.1721 -DE/DX = 0.0 ! ! A14 A(5,6,8) 109.2139 -DE/DX = 0.0 ! ! A15 A(5,6,9) 116.9043 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.3474 -DE/DX = 0.0 ! ! A17 A(7,6,9) 106.4034 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.3605 -DE/DX = 0.0 ! ! A19 A(6,9,10) 110.0009 -DE/DX = 0.0 ! ! A20 A(6,9,11) 111.5264 -DE/DX = 0.0 ! ! A21 A(6,9,21) 106.2869 -DE/DX = 0.0 ! ! A22 A(10,9,11) 109.5567 -DE/DX = 0.0 ! ! A23 A(10,9,21) 107.6808 -DE/DX = 0.0 ! ! A24 A(11,9,21) 111.6756 -DE/DX = 0.0 ! ! A25 A(9,11,12) 110.1996 -DE/DX = 0.0 ! ! A26 A(9,11,13) 110.5329 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.6883 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.4782 -DE/DX = 0.0 ! ! A29 A(12,11,14) 107.7944 -DE/DX = 0.0 ! ! A30 A(13,11,14) 109.073 -DE/DX = 0.0 ! ! A31 A(5,15,16) 109.4979 -DE/DX = 0.0 ! ! A32 A(5,15,17) 110.6204 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.318 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.5486 -DE/DX = 0.0 ! ! A35 A(16,15,18) 109.1639 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.6534 -DE/DX = 0.0 ! ! A37 A(5,19,20) 113.697 -DE/DX = 0.0 ! ! A38 A(9,21,22) 108.3141 -DE/DX = 0.0 ! ! A39 A(21,22,23) 101.7256 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 50.1856 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -179.1383 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -67.4017 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -70.5373 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 60.1388 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 171.8754 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 170.5667 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -58.7572 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 52.9794 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -74.2808 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) 169.7313 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 44.9449 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 155.8686 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 39.8807 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) -84.9056 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 44.2107 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -71.7772 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) 163.4365 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -65.4811 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 174.9286 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 54.6812 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 65.1214 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -54.4689 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -174.7163 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 179.2626 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 59.6723 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -60.5752 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) 59.5497 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -62.6479 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 177.846 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -55.3605 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -177.1302 -DE/DX = 0.0 ! ! D33 D(5,6,9,21) 60.9393 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 64.2763 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) -57.4934 -DE/DX = 0.0 ! ! D36 D(7,6,9,21) -179.4239 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) 179.9271 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 58.1574 -DE/DX = 0.0 ! ! D39 D(8,6,9,21) -63.7731 -DE/DX = 0.0 ! ! D40 D(6,9,11,12) 62.0465 -DE/DX = 0.0 ! ! D41 D(6,9,11,13) -57.8494 -DE/DX = 0.0 ! ! D42 D(6,9,11,14) -178.8089 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) -59.9799 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) -179.8758 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) 59.1647 -DE/DX = 0.0 ! ! D46 D(21,9,11,12) -179.1905 -DE/DX = 0.0 ! ! D47 D(21,9,11,13) 60.9137 -DE/DX = 0.0 ! ! D48 D(21,9,11,14) -60.0458 -DE/DX = 0.0 ! ! D49 D(6,9,21,22) -167.237 -DE/DX = 0.0 ! ! D50 D(10,9,21,22) -49.3884 -DE/DX = 0.0 ! ! D51 D(11,9,21,22) 70.9274 -DE/DX = 0.0 ! ! D52 D(9,21,22,23) -109.4234 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.231854 0.161203 2.038741 2 6 0 -1.159828 -0.733135 1.422321 3 1 0 -0.247243 -1.269862 1.677396 4 1 0 -2.009033 -1.378756 1.642596 5 6 0 -1.148187 -0.381123 -0.053700 6 6 0 -0.129392 0.702382 -0.417603 7 1 0 -0.528473 1.652419 -0.060816 8 1 0 -0.049765 0.770331 -1.504971 9 6 0 1.262334 0.568352 0.182690 10 1 0 1.194928 0.500814 1.271241 11 6 0 2.149389 1.739943 -0.199948 12 1 0 1.734239 2.669191 0.189567 13 1 0 2.226012 1.823495 -1.284873 14 1 0 3.147140 1.619882 0.218992 15 6 0 -1.069378 -1.613997 -0.933673 16 1 0 -0.114343 -2.109215 -0.779549 17 1 0 -1.152474 -1.340858 -1.985198 18 1 0 -1.874722 -2.305864 -0.688616 19 8 0 -2.486472 0.169086 -0.402877 20 8 0 -2.806091 1.228857 0.271421 21 8 0 1.787423 -0.668831 -0.296586 22 8 0 2.950614 -0.984428 0.460793 23 1 0 3.648580 -0.850795 -0.187944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088577 0.000000 3 H 1.774254 1.089014 0.000000 4 H 1.769862 1.089265 1.765496 0.000000 5 C 2.163198 1.517460 2.144353 2.147963 0.000000 6 C 2.746257 2.551045 2.879697 3.479742 1.531128 7 H 2.669572 2.879092 3.411774 3.779113 2.125886 8 H 3.785005 3.472994 3.785346 4.285380 2.153733 9 C 3.135550 3.016193 2.809270 4.077303 2.601537 10 H 2.567814 2.662768 2.319507 3.733103 2.832573 11 C 4.351661 4.438331 4.281027 5.514864 3.923559 12 H 4.301995 4.633695 4.653605 5.701689 4.203805 13 H 5.076068 5.032809 4.945795 6.063011 4.214421 14 H 4.961333 5.053183 4.690352 6.132259 4.746389 15 C 3.465974 2.516905 2.758988 2.752354 1.516754 16 H 3.787663 2.799084 2.599761 3.160729 2.140559 17 H 4.295879 3.461296 3.773470 3.727736 2.156802 18 H 3.733387 2.727748 3.052868 2.512393 2.153044 19 O 2.745110 2.430090 3.378203 2.609161 1.488510 20 O 2.596445 2.807875 3.842924 3.052059 2.333749 21 O 3.906244 3.412487 2.897880 4.321747 2.959657 22 O 4.614698 4.228880 3.433349 5.113733 4.174788 23 H 5.459020 5.072236 4.339648 5.969774 4.821575 6 7 8 9 10 6 C 0.000000 7 H 1.090474 0.000000 8 H 1.092394 1.758642 0.000000 9 C 1.521584 2.107484 2.147230 0.000000 10 H 2.155609 2.463876 3.054382 1.092725 0.000000 11 C 2.513314 2.682902 2.734868 1.518520 2.147285 12 H 2.776709 2.493268 3.108021 2.153199 2.482485 13 H 2.748996 3.019068 2.517292 2.158194 3.057178 14 H 3.461607 3.686392 3.730145 2.158594 2.484083 15 C 2.552550 3.424022 2.655374 3.383163 3.802782 16 H 2.834839 3.852009 2.970218 3.160777 3.568219 17 H 2.771079 3.612801 2.429754 3.765119 4.416611 18 H 3.488434 4.227827 3.668771 4.342973 4.597960 19 O 2.416702 2.480130 2.741103 3.815213 4.057761 20 O 2.813653 2.340369 3.311064 4.122647 4.187820 21 O 2.359883 3.287425 2.628048 1.426901 2.043820 22 O 3.619855 4.396486 3.993204 2.310575 2.438279 23 H 4.091231 4.871346 4.247395 2.800985 3.158555 11 12 13 14 15 11 C 0.000000 12 H 1.089758 0.000000 13 H 1.090832 1.769467 0.000000 14 H 1.088776 1.760171 1.775259 0.000000 15 C 4.706136 5.240957 4.774860 5.437428 0.000000 16 H 4.502936 5.214365 4.604218 5.053763 1.086778 17 H 4.856001 5.398445 4.681640 5.666667 1.089594 18 H 5.727199 6.208621 5.850055 6.438504 1.089639 19 O 4.898977 4.941247 5.071735 5.850565 2.338650 20 O 5.004015 4.764017 5.300727 5.966289 3.542632 21 O 2.437734 3.373657 2.716755 2.711615 3.075797 22 O 2.915602 3.860318 3.384794 2.622884 4.301306 23 H 2.993266 4.024613 3.221611 2.553680 4.837118 16 17 18 19 20 16 H 0.000000 17 H 1.766827 0.000000 18 H 1.773661 1.770312 0.000000 19 O 3.310518 2.561878 2.565397 0.000000 20 O 4.415061 3.798712 3.779334 1.296128 0.000000 21 O 2.434065 3.456302 4.030492 4.356556 5.002421 22 O 3.492501 4.790120 5.133343 5.624805 6.170425 23 H 4.011634 5.149797 5.733652 6.222959 6.796965 21 22 23 21 O 0.000000 22 O 1.423460 0.000000 23 H 1.873185 0.962222 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.223439 0.152814 2.032921 2 6 0 -1.152551 -0.737593 1.410706 3 1 0 -0.239037 -1.275434 1.660046 4 1 0 -2.000856 -1.385032 1.629107 5 6 0 -1.144902 -0.376304 -0.063098 6 6 0 -0.127602 0.710002 -0.422809 7 1 0 -0.526244 1.657568 -0.059027 8 1 0 -0.050819 0.784827 -1.509929 9 6 0 1.265738 0.572932 0.173037 10 1 0 1.201179 0.498517 1.261312 11 6 0 2.151205 1.747371 -0.204515 12 1 0 1.736591 2.673933 0.191905 13 1 0 2.224983 1.837781 -1.289087 14 1 0 3.150096 1.625203 0.211086 15 6 0 -1.067739 -1.603580 -0.951006 16 1 0 -0.112058 -2.099256 -0.802463 17 1 0 -1.153691 -1.323881 -2.000575 18 1 0 -1.872095 -2.297397 -0.708226 19 8 0 -2.484365 0.175386 -0.405355 20 8 0 -2.802779 1.230729 0.276416 21 8 0 1.790216 -0.660938 -0.315362 22 8 0 2.955521 -0.980678 0.437014 23 1 0 3.651740 -0.842604 -0.212668 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1836758 0.7812561 0.6785698 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.36523 -19.32144 -19.31940 -19.31641 -10.36335 Alpha occ. eigenvalues -- -10.35341 -10.29857 -10.28662 -10.28354 -10.27990 Alpha occ. eigenvalues -- -1.30213 -1.24607 -1.03226 -0.98993 -0.89403 Alpha occ. eigenvalues -- -0.86155 -0.80445 -0.80088 -0.71097 -0.66466 Alpha occ. eigenvalues -- -0.64848 -0.60929 -0.59808 -0.58271 -0.57016 Alpha occ. eigenvalues -- -0.55620 -0.54293 -0.51979 -0.51291 -0.48833 Alpha occ. eigenvalues -- -0.48310 -0.47814 -0.46978 -0.46116 -0.44283 Alpha occ. eigenvalues -- -0.43406 -0.42857 -0.40035 -0.36516 -0.35996 Alpha occ. eigenvalues -- -0.35640 Alpha virt. eigenvalues -- 0.02592 0.03647 0.03760 0.03896 0.05039 Alpha virt. eigenvalues -- 0.05361 0.05807 0.06126 0.06563 0.07416 Alpha virt. eigenvalues -- 0.07945 0.08010 0.09091 0.09767 0.10089 Alpha virt. eigenvalues -- 0.10723 0.11011 0.11683 0.11804 0.12554 Alpha virt. eigenvalues -- 0.12847 0.13013 0.13490 0.14041 0.14262 Alpha virt. eigenvalues -- 0.14668 0.14872 0.14974 0.15404 0.16043 Alpha virt. eigenvalues -- 0.16712 0.17416 0.17448 0.17986 0.18074 Alpha virt. eigenvalues -- 0.18817 0.19363 0.20047 0.20126 0.20724 Alpha virt. eigenvalues -- 0.21658 0.22070 0.22634 0.22940 0.23292 Alpha virt. eigenvalues -- 0.23458 0.23989 0.24551 0.25071 0.25323 Alpha virt. eigenvalues -- 0.25807 0.25945 0.26802 0.27001 0.27501 Alpha virt. eigenvalues -- 0.28119 0.28387 0.29066 0.29640 0.29723 Alpha virt. eigenvalues -- 0.29757 0.30389 0.31153 0.31717 0.32191 Alpha virt. eigenvalues -- 0.32634 0.33151 0.33859 0.34214 0.34356 Alpha virt. eigenvalues -- 0.34952 0.35329 0.35414 0.35903 0.36738 Alpha virt. eigenvalues -- 0.37036 0.37381 0.38083 0.38378 0.39072 Alpha virt. eigenvalues -- 0.39228 0.40105 0.40454 0.40568 0.41083 Alpha virt. eigenvalues -- 0.41557 0.41760 0.42128 0.42677 0.42816 Alpha virt. eigenvalues -- 0.43379 0.43658 0.43892 0.44187 0.45097 Alpha virt. eigenvalues -- 0.45284 0.45447 0.46059 0.46649 0.47472 Alpha virt. eigenvalues -- 0.47688 0.48196 0.48425 0.48717 0.49055 Alpha virt. eigenvalues -- 0.49831 0.50618 0.50953 0.51311 0.51444 Alpha virt. eigenvalues -- 0.52218 0.52984 0.53211 0.53570 0.53817 Alpha virt. eigenvalues -- 0.54770 0.55296 0.55695 0.56552 0.56653 Alpha virt. eigenvalues -- 0.57028 0.57699 0.57949 0.58850 0.59195 Alpha virt. eigenvalues -- 0.60077 0.60220 0.60962 0.61396 0.61808 Alpha virt. eigenvalues -- 0.62768 0.63010 0.63711 0.64481 0.64641 Alpha virt. eigenvalues -- 0.66041 0.66322 0.66751 0.67085 0.67987 Alpha virt. eigenvalues -- 0.68783 0.69121 0.70498 0.71090 0.71598 Alpha virt. eigenvalues -- 0.71949 0.73042 0.73305 0.73903 0.74791 Alpha virt. eigenvalues -- 0.74935 0.75582 0.76040 0.76836 0.76960 Alpha virt. eigenvalues -- 0.77248 0.78396 0.79468 0.79917 0.80392 Alpha virt. eigenvalues -- 0.80994 0.81190 0.82290 0.82761 0.83591 Alpha virt. eigenvalues -- 0.84207 0.84517 0.85165 0.85897 0.86258 Alpha virt. eigenvalues -- 0.86885 0.87215 0.88414 0.88964 0.89359 Alpha virt. eigenvalues -- 0.89926 0.90218 0.91199 0.91531 0.91919 Alpha virt. eigenvalues -- 0.92028 0.92895 0.93124 0.94114 0.94306 Alpha virt. eigenvalues -- 0.94333 0.95041 0.95246 0.96317 0.96834 Alpha virt. eigenvalues -- 0.97586 0.98026 0.98569 0.98958 0.99589 Alpha virt. eigenvalues -- 1.00346 1.00497 1.01690 1.02016 1.02436 Alpha virt. eigenvalues -- 1.03073 1.03803 1.04128 1.04609 1.05002 Alpha virt. eigenvalues -- 1.05282 1.05964 1.07372 1.07524 1.07893 Alpha virt. eigenvalues -- 1.08512 1.09015 1.10062 1.10595 1.11312 Alpha virt. eigenvalues -- 1.11943 1.12740 1.13123 1.13416 1.13957 Alpha virt. eigenvalues -- 1.14822 1.15742 1.16226 1.17234 1.17892 Alpha virt. eigenvalues -- 1.18573 1.19123 1.19515 1.20254 1.20840 Alpha virt. eigenvalues -- 1.21614 1.22305 1.23072 1.23266 1.24148 Alpha virt. eigenvalues -- 1.25256 1.25671 1.26483 1.27595 1.28531 Alpha virt. eigenvalues -- 1.28893 1.29965 1.30787 1.31842 1.32194 Alpha virt. eigenvalues -- 1.32539 1.33322 1.34031 1.35432 1.35608 Alpha virt. eigenvalues -- 1.36096 1.37033 1.37604 1.37922 1.38741 Alpha virt. eigenvalues -- 1.40069 1.40958 1.41138 1.41508 1.42017 Alpha virt. eigenvalues -- 1.42779 1.43559 1.44075 1.44744 1.45005 Alpha virt. eigenvalues -- 1.45746 1.46566 1.47350 1.47931 1.48586 Alpha virt. eigenvalues -- 1.49653 1.50246 1.50597 1.51812 1.52305 Alpha virt. eigenvalues -- 1.52816 1.53134 1.54016 1.55132 1.56059 Alpha virt. eigenvalues -- 1.56362 1.57109 1.57836 1.58229 1.58554 Alpha virt. eigenvalues -- 1.58919 1.60121 1.60922 1.61921 1.62306 Alpha virt. eigenvalues -- 1.63412 1.64095 1.64478 1.64769 1.65230 Alpha virt. eigenvalues -- 1.65987 1.66388 1.66508 1.67743 1.68463 Alpha virt. eigenvalues -- 1.68643 1.69614 1.70930 1.71283 1.71703 Alpha virt. eigenvalues -- 1.72826 1.73503 1.74356 1.75584 1.75757 Alpha virt. eigenvalues -- 1.76525 1.76598 1.77316 1.78240 1.78678 Alpha virt. eigenvalues -- 1.79274 1.80234 1.80886 1.81325 1.82592 Alpha virt. eigenvalues -- 1.82860 1.84034 1.85098 1.85868 1.86743 Alpha virt. eigenvalues -- 1.87470 1.88195 1.89312 1.90008 1.90215 Alpha virt. eigenvalues -- 1.91202 1.91988 1.93575 1.94673 1.94683 Alpha virt. eigenvalues -- 1.95053 1.95477 1.97702 1.98738 1.99631 Alpha virt. eigenvalues -- 2.00243 2.00923 2.02481 2.02735 2.03393 Alpha virt. eigenvalues -- 2.04969 2.05251 2.05684 2.05900 2.07662 Alpha virt. eigenvalues -- 2.08153 2.09619 2.10627 2.11403 2.11668 Alpha virt. eigenvalues -- 2.12583 2.13115 2.14518 2.15677 2.17233 Alpha virt. eigenvalues -- 2.17979 2.18096 2.19201 2.19671 2.20289 Alpha virt. eigenvalues -- 2.21321 2.21956 2.22218 2.22858 2.23641 Alpha virt. eigenvalues -- 2.24526 2.27921 2.28444 2.28666 2.29879 Alpha virt. eigenvalues -- 2.30420 2.31105 2.32721 2.33443 2.33806 Alpha virt. eigenvalues -- 2.35076 2.35433 2.36080 2.37354 2.39319 Alpha virt. eigenvalues -- 2.40428 2.40768 2.41386 2.43260 2.43800 Alpha virt. eigenvalues -- 2.45060 2.46101 2.47409 2.50183 2.51534 Alpha virt. eigenvalues -- 2.52282 2.54389 2.54592 2.55961 2.58320 Alpha virt. eigenvalues -- 2.60128 2.60685 2.61277 2.61856 2.63734 Alpha virt. eigenvalues -- 2.64570 2.66968 2.68138 2.69409 2.70116 Alpha virt. eigenvalues -- 2.71225 2.74221 2.76510 2.77723 2.79178 Alpha virt. eigenvalues -- 2.79487 2.80953 2.82069 2.85248 2.87229 Alpha virt. eigenvalues -- 2.88851 2.90792 2.93158 2.94649 2.96275 Alpha virt. eigenvalues -- 2.97132 3.00193 3.01367 3.04333 3.04693 Alpha virt. eigenvalues -- 3.06482 3.07661 3.11942 3.13012 3.15299 Alpha virt. eigenvalues -- 3.16846 3.18947 3.19939 3.23737 3.24868 Alpha virt. eigenvalues -- 3.26061 3.27736 3.30126 3.31246 3.32254 Alpha virt. eigenvalues -- 3.33255 3.34384 3.35122 3.35553 3.37691 Alpha virt. eigenvalues -- 3.39295 3.40570 3.42213 3.43141 3.44148 Alpha virt. eigenvalues -- 3.46463 3.47017 3.48050 3.48928 3.50785 Alpha virt. eigenvalues -- 3.51470 3.53267 3.53351 3.54079 3.55749 Alpha virt. eigenvalues -- 3.56273 3.57524 3.58587 3.59210 3.60181 Alpha virt. eigenvalues -- 3.62420 3.62698 3.63689 3.64206 3.64885 Alpha virt. eigenvalues -- 3.65942 3.67722 3.68804 3.69092 3.70886 Alpha virt. eigenvalues -- 3.71481 3.72072 3.73340 3.75864 3.75924 Alpha virt. eigenvalues -- 3.76423 3.77626 3.78503 3.79466 3.79792 Alpha virt. eigenvalues -- 3.80461 3.81795 3.83213 3.84638 3.85485 Alpha virt. eigenvalues -- 3.87481 3.88455 3.89786 3.91318 3.91461 Alpha virt. eigenvalues -- 3.94030 3.94782 3.95527 3.97098 3.97541 Alpha virt. eigenvalues -- 3.99733 4.00153 4.01274 4.02349 4.03466 Alpha virt. eigenvalues -- 4.05194 4.05990 4.06731 4.07138 4.07924 Alpha virt. eigenvalues -- 4.08890 4.10243 4.11069 4.11813 4.14229 Alpha virt. eigenvalues -- 4.14856 4.16169 4.16907 4.18167 4.18717 Alpha virt. eigenvalues -- 4.20568 4.21536 4.23397 4.23882 4.23982 Alpha virt. eigenvalues -- 4.24911 4.28542 4.29456 4.31381 4.32457 Alpha virt. eigenvalues -- 4.32957 4.35722 4.36265 4.37525 4.39192 Alpha virt. eigenvalues -- 4.39272 4.42772 4.44360 4.45457 4.47194 Alpha virt. eigenvalues -- 4.49549 4.50120 4.51176 4.51888 4.52306 Alpha virt. eigenvalues -- 4.54281 4.55495 4.56161 4.57067 4.58517 Alpha virt. eigenvalues -- 4.60031 4.61051 4.62311 4.62737 4.64265 Alpha virt. eigenvalues -- 4.64651 4.64732 4.68293 4.68743 4.69148 Alpha virt. eigenvalues -- 4.71286 4.72764 4.74139 4.75675 4.75965 Alpha virt. eigenvalues -- 4.77943 4.79313 4.80975 4.83259 4.83957 Alpha virt. eigenvalues -- 4.85304 4.86656 4.88831 4.90856 4.91755 Alpha virt. eigenvalues -- 4.92838 4.93937 4.95617 4.96327 4.98224 Alpha virt. eigenvalues -- 5.01469 5.02997 5.03563 5.05010 5.06078 Alpha virt. eigenvalues -- 5.07076 5.09276 5.11298 5.11850 5.12966 Alpha virt. eigenvalues -- 5.13668 5.14581 5.16563 5.17998 5.19972 Alpha virt. eigenvalues -- 5.20774 5.22148 5.22786 5.23576 5.24919 Alpha virt. eigenvalues -- 5.26771 5.28558 5.29412 5.30416 5.31532 Alpha virt. eigenvalues -- 5.31644 5.34446 5.35507 5.36879 5.40497 Alpha virt. eigenvalues -- 5.42575 5.42773 5.46207 5.47262 5.49173 Alpha virt. eigenvalues -- 5.52096 5.52765 5.54292 5.55785 5.56621 Alpha virt. eigenvalues -- 5.60765 5.61366 5.64136 5.66260 5.67756 Alpha virt. eigenvalues -- 5.71045 5.76070 5.81259 5.81903 5.85216 Alpha virt. eigenvalues -- 5.86111 5.88434 5.89815 5.90542 5.94453 Alpha virt. eigenvalues -- 5.95853 5.96454 5.98664 6.00048 6.02489 Alpha virt. eigenvalues -- 6.03731 6.05595 6.06126 6.11405 6.12708 Alpha virt. eigenvalues -- 6.14912 6.21196 6.26177 6.28526 6.30633 Alpha virt. eigenvalues -- 6.33200 6.34315 6.36512 6.38794 6.45225 Alpha virt. eigenvalues -- 6.48863 6.50999 6.54693 6.56447 6.58570 Alpha virt. eigenvalues -- 6.60662 6.61299 6.64442 6.65825 6.67352 Alpha virt. eigenvalues -- 6.68415 6.70237 6.73238 6.74157 6.75497 Alpha virt. eigenvalues -- 6.77030 6.81038 6.81975 6.82984 6.87103 Alpha virt. eigenvalues -- 6.90940 6.93537 6.93821 6.95381 7.00799 Alpha virt. eigenvalues -- 7.03753 7.05967 7.07068 7.10062 7.16344 Alpha virt. eigenvalues -- 7.20322 7.21440 7.22261 7.28135 7.34416 Alpha virt. eigenvalues -- 7.37203 7.37832 7.42774 7.47530 7.51917 Alpha virt. eigenvalues -- 7.60837 7.77206 7.84709 7.87716 8.02954 Alpha virt. eigenvalues -- 8.23492 8.38914 8.41848 13.77037 15.37619 Alpha virt. eigenvalues -- 15.79608 15.89555 17.60775 17.78817 18.09696 Alpha virt. eigenvalues -- 18.18859 18.75924 19.84945 Beta occ. eigenvalues -- -19.35609 -19.32144 -19.31940 -19.29977 -10.36369 Beta occ. eigenvalues -- -10.35342 -10.29837 -10.28660 -10.28336 -10.27990 Beta occ. eigenvalues -- -1.27334 -1.24607 -1.03199 -0.96883 -0.88464 Beta occ. eigenvalues -- -0.85018 -0.80344 -0.79969 -0.70854 -0.65753 Beta occ. eigenvalues -- -0.64781 -0.60076 -0.57910 -0.57434 -0.55887 Beta occ. eigenvalues -- -0.55454 -0.51787 -0.51197 -0.50688 -0.48476 Beta occ. eigenvalues -- -0.47791 -0.47388 -0.46871 -0.45878 -0.44073 Beta occ. eigenvalues -- -0.42802 -0.41931 -0.40022 -0.36378 -0.34092 Beta virt. eigenvalues -- -0.02608 0.02594 0.03650 0.03772 0.03919 Beta virt. eigenvalues -- 0.05053 0.05364 0.05832 0.06157 0.06613 Beta virt. eigenvalues -- 0.07437 0.07966 0.08039 0.09149 0.09788 Beta virt. eigenvalues -- 0.10109 0.10732 0.11017 0.11709 0.11819 Beta virt. eigenvalues -- 0.12585 0.12978 0.13041 0.13506 0.14035 Beta virt. eigenvalues -- 0.14327 0.14703 0.14978 0.14986 0.15429 Beta virt. eigenvalues -- 0.16065 0.16852 0.17442 0.17544 0.18052 Beta virt. eigenvalues -- 0.18111 0.18879 0.19363 0.20087 0.20196 Beta virt. eigenvalues -- 0.20771 0.21750 0.22182 0.22767 0.23192 Beta virt. eigenvalues -- 0.23391 0.23562 0.24097 0.24566 0.25185 Beta virt. eigenvalues -- 0.25474 0.25973 0.26204 0.26952 0.27008 Beta virt. eigenvalues -- 0.27629 0.28283 0.28416 0.29118 0.29756 Beta virt. eigenvalues -- 0.29807 0.29853 0.30457 0.31368 0.31848 Beta virt. eigenvalues -- 0.32289 0.32730 0.33186 0.33871 0.34263 Beta virt. eigenvalues -- 0.34378 0.35022 0.35341 0.35451 0.35901 Beta virt. eigenvalues -- 0.36745 0.37052 0.37420 0.38151 0.38380 Beta virt. eigenvalues -- 0.39085 0.39237 0.40138 0.40485 0.40585 Beta virt. eigenvalues -- 0.41097 0.41591 0.41771 0.42127 0.42697 Beta virt. eigenvalues -- 0.42832 0.43381 0.43714 0.43915 0.44203 Beta virt. eigenvalues -- 0.45118 0.45340 0.45543 0.46068 0.46660 Beta virt. eigenvalues -- 0.47530 0.47709 0.48216 0.48450 0.48725 Beta virt. eigenvalues -- 0.49071 0.49856 0.50638 0.50981 0.51338 Beta virt. eigenvalues -- 0.51467 0.52263 0.52978 0.53249 0.53591 Beta virt. eigenvalues -- 0.53827 0.54787 0.55317 0.55748 0.56594 Beta virt. eigenvalues -- 0.56667 0.57051 0.57721 0.57952 0.58883 Beta virt. eigenvalues -- 0.59208 0.60116 0.60310 0.60961 0.61454 Beta virt. eigenvalues -- 0.61816 0.62791 0.63028 0.63829 0.64494 Beta virt. eigenvalues -- 0.64681 0.66104 0.66363 0.66764 0.67102 Beta virt. eigenvalues -- 0.68124 0.68868 0.69161 0.70571 0.71185 Beta virt. eigenvalues -- 0.71671 0.71973 0.73162 0.73330 0.74016 Beta virt. eigenvalues -- 0.74827 0.74958 0.75595 0.76159 0.76897 Beta virt. eigenvalues -- 0.77148 0.77330 0.78443 0.79516 0.80054 Beta virt. eigenvalues -- 0.80423 0.81031 0.81303 0.82333 0.82829 Beta virt. eigenvalues -- 0.83648 0.84282 0.84553 0.85277 0.85918 Beta virt. eigenvalues -- 0.86374 0.86975 0.87246 0.88449 0.89024 Beta virt. eigenvalues -- 0.89405 0.90006 0.90243 0.91301 0.91713 Beta virt. eigenvalues -- 0.91968 0.92076 0.92915 0.93153 0.94166 Beta virt. eigenvalues -- 0.94342 0.94465 0.95097 0.95408 0.96384 Beta virt. eigenvalues -- 0.96854 0.97641 0.98051 0.98706 0.99065 Beta virt. eigenvalues -- 0.99617 1.00394 1.00506 1.01704 1.02116 Beta virt. eigenvalues -- 1.02489 1.03312 1.03840 1.04209 1.04671 Beta virt. eigenvalues -- 1.05067 1.05371 1.05996 1.07423 1.07577 Beta virt. eigenvalues -- 1.07961 1.08662 1.09095 1.10089 1.10653 Beta virt. eigenvalues -- 1.11405 1.11973 1.12749 1.13178 1.13453 Beta virt. eigenvalues -- 1.13979 1.14879 1.15760 1.16322 1.17352 Beta virt. eigenvalues -- 1.17899 1.18585 1.19144 1.19521 1.20252 Beta virt. eigenvalues -- 1.20861 1.21682 1.22317 1.23146 1.23320 Beta virt. eigenvalues -- 1.24187 1.25335 1.25693 1.26493 1.27633 Beta virt. eigenvalues -- 1.28580 1.28933 1.30050 1.30848 1.31899 Beta virt. eigenvalues -- 1.32217 1.32574 1.33374 1.34055 1.35461 Beta virt. eigenvalues -- 1.35649 1.36132 1.37094 1.37759 1.38020 Beta virt. eigenvalues -- 1.38782 1.40117 1.41045 1.41140 1.41589 Beta virt. eigenvalues -- 1.42076 1.42949 1.43657 1.44203 1.44788 Beta virt. eigenvalues -- 1.45174 1.45853 1.46616 1.47690 1.47960 Beta virt. eigenvalues -- 1.48655 1.49669 1.50475 1.50622 1.51899 Beta virt. eigenvalues -- 1.52386 1.52845 1.53218 1.54047 1.55172 Beta virt. eigenvalues -- 1.56088 1.56419 1.57143 1.57896 1.58269 Beta virt. eigenvalues -- 1.58616 1.58991 1.60197 1.60977 1.61992 Beta virt. eigenvalues -- 1.62331 1.63485 1.64120 1.64549 1.64851 Beta virt. eigenvalues -- 1.65252 1.66012 1.66436 1.66537 1.67776 Beta virt. eigenvalues -- 1.68568 1.68678 1.69700 1.71030 1.71327 Beta virt. eigenvalues -- 1.71843 1.72861 1.73562 1.74580 1.75661 Beta virt. eigenvalues -- 1.75841 1.76628 1.76688 1.77391 1.78290 Beta virt. eigenvalues -- 1.78728 1.79335 1.80279 1.80902 1.81364 Beta virt. eigenvalues -- 1.82620 1.82972 1.84141 1.85200 1.85904 Beta virt. eigenvalues -- 1.86790 1.87490 1.88301 1.89402 1.90075 Beta virt. eigenvalues -- 1.90299 1.91293 1.92101 1.93630 1.94728 Beta virt. eigenvalues -- 1.94779 1.95232 1.95609 1.97796 1.98924 Beta virt. eigenvalues -- 1.99740 2.00305 2.01036 2.02614 2.02936 Beta virt. eigenvalues -- 2.03767 2.05170 2.05478 2.05862 2.06039 Beta virt. eigenvalues -- 2.07726 2.08341 2.09745 2.10744 2.11622 Beta virt. eigenvalues -- 2.11829 2.12791 2.13396 2.14617 2.15967 Beta virt. eigenvalues -- 2.17322 2.18076 2.18480 2.19418 2.19848 Beta virt. eigenvalues -- 2.20778 2.21526 2.22222 2.22474 2.23413 Beta virt. eigenvalues -- 2.24159 2.24855 2.28197 2.28580 2.28976 Beta virt. eigenvalues -- 2.30496 2.30815 2.31454 2.32993 2.33537 Beta virt. eigenvalues -- 2.34121 2.35182 2.35786 2.36361 2.37517 Beta virt. eigenvalues -- 2.39639 2.40667 2.40915 2.41610 2.43487 Beta virt. eigenvalues -- 2.43952 2.45243 2.46303 2.47521 2.50319 Beta virt. eigenvalues -- 2.51811 2.52353 2.54518 2.54707 2.56049 Beta virt. eigenvalues -- 2.58684 2.60298 2.60983 2.61450 2.62259 Beta virt. eigenvalues -- 2.63926 2.65107 2.67239 2.68272 2.69747 Beta virt. eigenvalues -- 2.70409 2.71384 2.74415 2.76691 2.77850 Beta virt. eigenvalues -- 2.79384 2.79607 2.81148 2.82326 2.85370 Beta virt. eigenvalues -- 2.87511 2.88996 2.90963 2.93536 2.94873 Beta virt. eigenvalues -- 2.96411 2.97372 3.00307 3.01566 3.04474 Beta virt. eigenvalues -- 3.04859 3.06868 3.07994 3.12093 3.13246 Beta virt. eigenvalues -- 3.15441 3.17123 3.19103 3.19985 3.24009 Beta virt. eigenvalues -- 3.25011 3.26613 3.27818 3.30152 3.31614 Beta virt. eigenvalues -- 3.32576 3.33908 3.34547 3.35194 3.35610 Beta virt. eigenvalues -- 3.37854 3.39384 3.40689 3.42262 3.43223 Beta virt. eigenvalues -- 3.44391 3.46509 3.47050 3.48156 3.48967 Beta virt. eigenvalues -- 3.50901 3.51585 3.53365 3.53513 3.54146 Beta virt. eigenvalues -- 3.55951 3.56388 3.57549 3.58611 3.59270 Beta virt. eigenvalues -- 3.60275 3.62440 3.62739 3.63749 3.64269 Beta virt. eigenvalues -- 3.64953 3.66200 3.67815 3.68876 3.69114 Beta virt. eigenvalues -- 3.70920 3.71507 3.72110 3.73361 3.75884 Beta virt. eigenvalues -- 3.75957 3.76466 3.77703 3.78557 3.79515 Beta virt. eigenvalues -- 3.79882 3.80515 3.81844 3.83251 3.84659 Beta virt. eigenvalues -- 3.85550 3.87565 3.88500 3.89821 3.91365 Beta virt. eigenvalues -- 3.91510 3.94110 3.94824 3.95558 3.97177 Beta virt. eigenvalues -- 3.97619 3.99777 4.00212 4.01317 4.02429 Beta virt. eigenvalues -- 4.03606 4.05241 4.06027 4.06800 4.07181 Beta virt. eigenvalues -- 4.07976 4.08968 4.10302 4.11183 4.11885 Beta virt. eigenvalues -- 4.14286 4.14920 4.16206 4.17049 4.18274 Beta virt. eigenvalues -- 4.18766 4.20664 4.21588 4.23445 4.23956 Beta virt. eigenvalues -- 4.24036 4.24950 4.28567 4.29610 4.31618 Beta virt. eigenvalues -- 4.32536 4.33029 4.35766 4.36335 4.37555 Beta virt. eigenvalues -- 4.39300 4.39496 4.42820 4.44458 4.45647 Beta virt. eigenvalues -- 4.47570 4.49602 4.50221 4.51454 4.51948 Beta virt. eigenvalues -- 4.52417 4.54404 4.55581 4.56343 4.57121 Beta virt. eigenvalues -- 4.58556 4.60156 4.62254 4.62553 4.62908 Beta virt. eigenvalues -- 4.64418 4.64733 4.65142 4.68341 4.68915 Beta virt. eigenvalues -- 4.69242 4.71824 4.72985 4.75187 4.75736 Beta virt. eigenvalues -- 4.76259 4.78222 4.79426 4.81166 4.83563 Beta virt. eigenvalues -- 4.84166 4.85530 4.86822 4.89177 4.91234 Beta virt. eigenvalues -- 4.91837 4.92983 4.94093 4.95675 4.96566 Beta virt. eigenvalues -- 4.98292 5.01563 5.03199 5.03746 5.05057 Beta virt. eigenvalues -- 5.06161 5.07130 5.09344 5.11329 5.12148 Beta virt. eigenvalues -- 5.13049 5.13715 5.14600 5.16661 5.18079 Beta virt. eigenvalues -- 5.20008 5.20794 5.22278 5.22892 5.23615 Beta virt. eigenvalues -- 5.24958 5.26867 5.28636 5.29432 5.30531 Beta virt. eigenvalues -- 5.31572 5.31728 5.34508 5.35534 5.36923 Beta virt. eigenvalues -- 5.40528 5.42616 5.42809 5.46232 5.47289 Beta virt. eigenvalues -- 5.49241 5.52141 5.52815 5.54405 5.55899 Beta virt. eigenvalues -- 5.56646 5.60810 5.61466 5.64193 5.66329 Beta virt. eigenvalues -- 5.67821 5.71097 5.76150 5.81579 5.82427 Beta virt. eigenvalues -- 5.85255 5.86323 5.88764 5.89907 5.90618 Beta virt. eigenvalues -- 5.94504 5.96013 5.96740 5.98866 6.00331 Beta virt. eigenvalues -- 6.02792 6.05322 6.05718 6.07024 6.11773 Beta virt. eigenvalues -- 6.13685 6.15170 6.21309 6.27222 6.31488 Beta virt. eigenvalues -- 6.31955 6.33834 6.35079 6.37989 6.40906 Beta virt. eigenvalues -- 6.45405 6.48911 6.51453 6.55877 6.57305 Beta virt. eigenvalues -- 6.59646 6.61276 6.62184 6.65221 6.66664 Beta virt. eigenvalues -- 6.68910 6.69322 6.71152 6.73874 6.74898 Beta virt. eigenvalues -- 6.76377 6.77486 6.81121 6.82099 6.88249 Beta virt. eigenvalues -- 6.90929 6.91919 6.93867 6.94601 6.95938 Beta virt. eigenvalues -- 7.03847 7.04912 7.06386 7.09164 7.10114 Beta virt. eigenvalues -- 7.16404 7.20699 7.23404 7.25565 7.29314 Beta virt. eigenvalues -- 7.34721 7.37871 7.39808 7.44182 7.47606 Beta virt. eigenvalues -- 7.55002 7.60856 7.77212 7.85629 7.87960 Beta virt. eigenvalues -- 8.04174 8.23500 8.38919 8.42862 13.79830 Beta virt. eigenvalues -- 15.37640 15.80678 15.89860 17.60779 17.78818 Beta virt. eigenvalues -- 18.09700 18.18868 18.75951 19.84975 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.409418 0.381114 -0.019174 -0.058099 0.036177 -0.090811 2 C 0.381114 6.721663 0.288538 0.558103 -0.657680 -0.000958 3 H -0.019174 0.288538 0.406402 -0.033130 0.047089 0.009488 4 H -0.058099 0.558103 -0.033130 0.619289 -0.287699 0.080789 5 C 0.036177 -0.657680 0.047089 -0.287699 8.043517 -1.049474 6 C -0.090811 -0.000958 0.009488 0.080789 -1.049474 7.175728 7 H -0.032193 -0.058905 0.002929 0.006288 -0.260334 0.561246 8 H -0.010284 0.004398 0.010079 0.007542 -0.215117 0.386699 9 C 0.016032 0.001277 -0.017004 -0.009850 0.074006 -0.357431 10 H -0.001108 -0.011566 -0.013466 0.007718 0.067425 -0.110929 11 C 0.001698 -0.003238 0.002168 -0.000892 -0.001176 0.054385 12 H 0.001243 0.003526 0.000284 -0.000342 0.012818 -0.033421 13 H 0.000836 0.000669 -0.001056 -0.000193 0.008562 -0.011678 14 H -0.000065 0.001736 0.000269 0.000276 -0.003411 0.004374 15 C 0.028011 0.001883 -0.031921 -0.025895 -0.603719 -0.160595 16 H -0.005491 0.003517 0.003660 0.012085 -0.087989 0.043034 17 H 0.004547 0.014099 -0.000598 -0.007289 -0.053628 -0.090400 18 H 0.005226 -0.042043 -0.004260 -0.029771 -0.052469 -0.030491 19 O 0.000677 0.058606 -0.002102 -0.000430 -0.568988 0.175206 20 O 0.014255 0.042589 -0.000461 0.005465 -0.170487 0.091499 21 O -0.003272 0.009427 0.003558 0.001519 -0.063594 0.051367 22 O -0.000574 -0.006416 0.006254 0.000968 -0.006044 -0.013045 23 H 0.000039 -0.000340 -0.000811 -0.000068 0.005869 0.001976 7 8 9 10 11 12 1 H -0.032193 -0.010284 0.016032 -0.001108 0.001698 0.001243 2 C -0.058905 0.004398 0.001277 -0.011566 -0.003238 0.003526 3 H 0.002929 0.010079 -0.017004 -0.013466 0.002168 0.000284 4 H 0.006288 0.007542 -0.009850 0.007718 -0.000892 -0.000342 5 C -0.260334 -0.215117 0.074006 0.067425 -0.001176 0.012818 6 C 0.561246 0.386699 -0.357431 -0.110929 0.054385 -0.033421 7 H 0.543458 0.006604 -0.059421 -0.027615 0.015238 -0.015218 8 H 0.006604 0.726151 -0.039283 0.053812 -0.070545 -0.016997 9 C -0.059421 -0.039283 5.757044 0.422384 -0.410967 0.002069 10 H -0.027615 0.053812 0.422384 0.659857 -0.137524 -0.015911 11 C 0.015238 -0.070545 -0.410967 -0.137524 6.477419 0.457301 12 H -0.015218 -0.016997 0.002069 -0.015911 0.457301 0.366032 13 H -0.005137 -0.033281 -0.017310 -0.008633 0.373698 0.002837 14 H 0.001855 -0.004232 -0.049412 -0.011895 0.443224 0.012606 15 C 0.002529 -0.108838 -0.039676 -0.012694 0.000886 0.000443 16 H 0.008743 0.022586 -0.011250 0.003711 -0.004349 -0.000453 17 H -0.006640 -0.040996 0.000117 -0.002321 0.001277 0.000460 18 H -0.003495 -0.014599 0.000780 -0.001642 0.001453 0.000199 19 O 0.051312 0.033622 0.010179 0.002293 -0.007031 -0.000882 20 O -0.030840 -0.012779 -0.018931 -0.007308 0.004856 0.000160 21 O 0.007342 -0.031013 -0.061136 -0.034008 0.048007 -0.004485 22 O 0.000109 -0.008121 -0.006224 -0.035974 -0.026561 -0.001299 23 H 0.000439 -0.000562 -0.034215 0.013368 0.005801 -0.002075 13 14 15 16 17 18 1 H 0.000836 -0.000065 0.028011 -0.005491 0.004547 0.005226 2 C 0.000669 0.001736 0.001883 0.003517 0.014099 -0.042043 3 H -0.001056 0.000269 -0.031921 0.003660 -0.000598 -0.004260 4 H -0.000193 0.000276 -0.025895 0.012085 -0.007289 -0.029771 5 C 0.008562 -0.003411 -0.603719 -0.087989 -0.053628 -0.052469 6 C -0.011678 0.004374 -0.160595 0.043034 -0.090400 -0.030491 7 H -0.005137 0.001855 0.002529 0.008743 -0.006640 -0.003495 8 H -0.033281 -0.004232 -0.108838 0.022586 -0.040996 -0.014599 9 C -0.017310 -0.049412 -0.039676 -0.011250 0.000117 0.000780 10 H -0.008633 -0.011895 -0.012694 0.003711 -0.002321 -0.001642 11 C 0.373698 0.443224 0.000886 -0.004349 0.001277 0.001453 12 H 0.002837 0.012606 0.000443 -0.000453 0.000460 0.000199 13 H 0.436912 -0.024526 -0.001253 -0.000903 0.000373 0.000020 14 H -0.024526 0.372859 0.000076 -0.000177 0.000197 -0.000007 15 C -0.001253 0.000076 6.924479 0.269435 0.489779 0.514914 16 H -0.000903 -0.000177 0.269435 0.386961 -0.036790 -0.036029 17 H 0.000373 0.000197 0.489779 -0.036790 0.419616 0.038485 18 H 0.000020 -0.000007 0.514914 -0.036029 0.038485 0.423451 19 O -0.001082 -0.000575 0.023727 0.001925 0.020255 0.036206 20 O 0.000645 0.000578 0.001496 0.000454 -0.006024 -0.005853 21 O 0.025162 -0.008792 0.020594 0.013139 0.003203 -0.002074 22 O 0.002003 -0.012597 0.007295 0.002555 0.000825 0.000531 23 H 0.002209 0.003899 0.000190 0.000014 -0.000085 0.000150 19 20 21 22 23 1 H 0.000677 0.014255 -0.003272 -0.000574 0.000039 2 C 0.058606 0.042589 0.009427 -0.006416 -0.000340 3 H -0.002102 -0.000461 0.003558 0.006254 -0.000811 4 H -0.000430 0.005465 0.001519 0.000968 -0.000068 5 C -0.568988 -0.170487 -0.063594 -0.006044 0.005869 6 C 0.175206 0.091499 0.051367 -0.013045 0.001976 7 H 0.051312 -0.030840 0.007342 0.000109 0.000439 8 H 0.033622 -0.012779 -0.031013 -0.008121 -0.000562 9 C 0.010179 -0.018931 -0.061136 -0.006224 -0.034215 10 H 0.002293 -0.007308 -0.034008 -0.035974 0.013368 11 C -0.007031 0.004856 0.048007 -0.026561 0.005801 12 H -0.000882 0.000160 -0.004485 -0.001299 -0.002075 13 H -0.001082 0.000645 0.025162 0.002003 0.002209 14 H -0.000575 0.000578 -0.008792 -0.012597 0.003899 15 C 0.023727 0.001496 0.020594 0.007295 0.000190 16 H 0.001925 0.000454 0.013139 0.002555 0.000014 17 H 0.020255 -0.006024 0.003203 0.000825 -0.000085 18 H 0.036206 -0.005853 -0.002074 0.000531 0.000150 19 O 8.785591 -0.303093 0.009450 -0.000137 -0.000039 20 O -0.303093 8.816427 0.000715 -0.000067 0.000030 21 O 0.009450 0.000715 8.687060 -0.271663 0.059030 22 O -0.000137 -0.000067 -0.271663 8.576921 0.157840 23 H -0.000039 0.000030 0.059030 0.157840 0.612967 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.004473 -0.001818 -0.004639 0.003353 -0.004861 0.011216 2 C -0.001818 -0.012238 0.003395 -0.001971 0.015506 0.030640 3 H -0.004639 0.003395 0.011723 -0.006864 0.005476 -0.020375 4 H 0.003353 -0.001971 -0.006864 0.003580 -0.004153 0.007366 5 C -0.004861 0.015506 0.005476 -0.004153 -0.089719 0.044519 6 C 0.011216 0.030640 -0.020375 0.007366 0.044519 0.051613 7 H -0.002948 0.003049 0.003351 -0.001582 0.010011 -0.055239 8 H -0.000748 0.000053 0.000445 -0.000289 -0.003423 -0.038047 9 C -0.006127 -0.014004 0.012178 -0.003972 -0.004343 -0.020400 10 H 0.000387 -0.001376 -0.001303 -0.000220 -0.000766 0.011791 11 C 0.000712 0.001078 -0.000824 0.000318 -0.000191 0.010143 12 H 0.000285 0.000349 -0.000178 0.000070 -0.000524 0.001249 13 H 0.000053 -0.000038 0.000032 -0.000005 0.000779 0.001418 14 H 0.000080 -0.000013 -0.000080 0.000034 -0.000574 0.002659 15 C 0.001533 -0.004174 -0.001622 0.000846 -0.000026 0.000775 16 H 0.000347 0.001635 -0.000553 -0.000659 0.005489 -0.007478 17 H -0.000351 -0.001483 0.001069 -0.000287 -0.002528 -0.000671 18 H 0.000655 0.000963 -0.002673 0.002596 -0.008896 0.005371 19 O 0.004968 -0.008517 -0.003692 0.004101 -0.006061 -0.035277 20 O -0.008716 -0.009165 0.004474 -0.006080 0.038967 0.010624 21 O -0.000557 -0.000926 0.001127 -0.000322 0.001608 -0.002880 22 O 0.000146 0.000469 -0.000380 0.000086 -0.000268 0.000190 23 H 0.000016 0.000004 -0.000020 0.000011 -0.000048 0.000267 7 8 9 10 11 12 1 H -0.002948 -0.000748 -0.006127 0.000387 0.000712 0.000285 2 C 0.003049 0.000053 -0.014004 -0.001376 0.001078 0.000349 3 H 0.003351 0.000445 0.012178 -0.001303 -0.000824 -0.000178 4 H -0.001582 -0.000289 -0.003972 -0.000220 0.000318 0.000070 5 C 0.010011 -0.003423 -0.004343 -0.000766 -0.000191 -0.000524 6 C -0.055239 -0.038047 -0.020400 0.011791 0.010143 0.001249 7 H 0.017501 0.014139 0.023442 -0.003488 -0.005869 -0.000115 8 H 0.014139 0.020118 0.015128 -0.000655 -0.005218 -0.000037 9 C 0.023442 0.015128 0.010773 -0.007631 -0.004828 -0.001045 10 H -0.003488 -0.000655 -0.007631 0.002739 0.000651 -0.000391 11 C -0.005869 -0.005218 -0.004828 0.000651 0.003753 0.000203 12 H -0.000115 -0.000037 -0.001045 -0.000391 0.000203 0.000483 13 H -0.002880 -0.003028 -0.001581 0.001263 0.000478 0.000149 14 H -0.000444 -0.000130 -0.002599 0.000296 0.000367 -0.000771 15 C -0.002390 -0.002069 -0.002855 -0.000481 0.000897 0.000335 16 H -0.000271 0.000466 0.002258 -0.000044 -0.000328 -0.000008 17 H 0.001655 0.002014 0.001399 -0.000017 -0.000275 -0.000034 18 H -0.000663 -0.000977 -0.002886 -0.000169 0.000298 0.000046 19 O 0.010260 0.013714 0.006989 -0.000503 -0.002009 -0.000137 20 O -0.017486 -0.009045 -0.003610 0.000958 0.001645 0.000128 21 O 0.001434 0.000888 0.001901 -0.001729 -0.000524 -0.000067 22 O -0.000267 -0.000322 -0.000263 0.000579 0.000042 0.000006 23 H -0.000049 -0.000023 -0.000423 0.000141 -0.000029 -0.000003 13 14 15 16 17 18 1 H 0.000053 0.000080 0.001533 0.000347 -0.000351 0.000655 2 C -0.000038 -0.000013 -0.004174 0.001635 -0.001483 0.000963 3 H 0.000032 -0.000080 -0.001622 -0.000553 0.001069 -0.002673 4 H -0.000005 0.000034 0.000846 -0.000659 -0.000287 0.002596 5 C 0.000779 -0.000574 -0.000026 0.005489 -0.002528 -0.008896 6 C 0.001418 0.002659 0.000775 -0.007478 -0.000671 0.005371 7 H -0.002880 -0.000444 -0.002390 -0.000271 0.001655 -0.000663 8 H -0.003028 -0.000130 -0.002069 0.000466 0.002014 -0.000977 9 C -0.001581 -0.002599 -0.002855 0.002258 0.001399 -0.002886 10 H 0.001263 0.000296 -0.000481 -0.000044 -0.000017 -0.000169 11 C 0.000478 0.000367 0.000897 -0.000328 -0.000275 0.000298 12 H 0.000149 -0.000771 0.000335 -0.000008 -0.000034 0.000046 13 H 0.003235 0.000583 -0.000258 -0.000016 -0.000023 -0.000041 14 H 0.000583 0.000788 0.000011 -0.000028 -0.000009 0.000019 15 C -0.000258 0.000011 0.012361 -0.003533 -0.001161 0.004539 16 H -0.000016 -0.000028 -0.003533 -0.004797 0.004814 0.001857 17 H -0.000023 -0.000009 -0.001161 0.004814 -0.000138 -0.005686 18 H -0.000041 0.000019 0.004539 0.001857 -0.005686 0.004548 19 O -0.000250 -0.000102 0.006921 0.000715 0.000911 0.002354 20 O 0.000188 0.000085 -0.000013 -0.000025 -0.000088 -0.000425 21 O -0.000461 -0.000138 -0.000337 -0.000139 0.000013 -0.000026 22 O 0.000056 0.000160 0.000167 -0.000038 -0.000032 0.000042 23 H 0.000089 0.000005 0.000002 0.000023 -0.000014 0.000001 19 20 21 22 23 1 H 0.004968 -0.008716 -0.000557 0.000146 0.000016 2 C -0.008517 -0.009165 -0.000926 0.000469 0.000004 3 H -0.003692 0.004474 0.001127 -0.000380 -0.000020 4 H 0.004101 -0.006080 -0.000322 0.000086 0.000011 5 C -0.006061 0.038967 0.001608 -0.000268 -0.000048 6 C -0.035277 0.010624 -0.002880 0.000190 0.000267 7 H 0.010260 -0.017486 0.001434 -0.000267 -0.000049 8 H 0.013714 -0.009045 0.000888 -0.000322 -0.000023 9 C 0.006989 -0.003610 0.001901 -0.000263 -0.000423 10 H -0.000503 0.000958 -0.001729 0.000579 0.000141 11 C -0.002009 0.001645 -0.000524 0.000042 -0.000029 12 H -0.000137 0.000128 -0.000067 0.000006 -0.000003 13 H -0.000250 0.000188 -0.000461 0.000056 0.000089 14 H -0.000102 0.000085 -0.000138 0.000160 0.000005 15 C 0.006921 -0.000013 -0.000337 0.000167 0.000002 16 H 0.000715 -0.000025 -0.000139 -0.000038 0.000023 17 H 0.000911 -0.000088 0.000013 -0.000032 -0.000014 18 H 0.002354 -0.000425 -0.000026 0.000042 0.000001 19 O 0.480963 -0.176251 0.000093 -0.000029 -0.000011 20 O -0.176251 0.873234 -0.000049 0.000012 -0.000002 21 O 0.000093 -0.000049 0.001319 -0.000193 -0.000001 22 O -0.000029 0.000012 -0.000193 -0.000205 0.000023 23 H -0.000011 -0.000002 -0.000001 0.000023 0.000022 Mulliken charges and spin densities: 1 2 1 H 0.321798 -0.002540 2 C -1.310000 0.001417 3 H 0.343266 0.000067 4 H 0.153616 -0.004043 5 C 1.786345 -0.004025 6 C -0.686559 0.009476 7 H 0.291709 -0.008850 8 H 0.355155 0.002954 9 C 0.848223 -0.002498 10 H 0.202026 0.000034 11 C -1.225128 0.000489 12 H 0.231104 -0.000006 13 H 0.251127 -0.000258 14 H 0.273739 0.000199 15 C -1.301143 0.009469 16 H 0.411612 -0.000313 17 H 0.251540 -0.000923 18 H 0.201320 0.000849 19 O -0.324689 0.299150 20 O -0.423325 0.699359 21 O -0.459534 0.000034 22 O -0.366577 -0.000021 23 H 0.174375 -0.000020 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.491320 -0.005099 5 C 1.786345 -0.004025 6 C -0.039695 0.003579 9 C 1.050249 -0.002464 11 C -0.469158 0.000425 15 C -0.436671 0.009082 19 O -0.324689 0.299150 20 O -0.423325 0.699359 21 O -0.459534 0.000034 22 O -0.192202 -0.000041 Electronic spatial extent (au): = 1758.7068 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0087 Y= -0.0466 Z= -0.4389 Tot= 3.0409 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.1919 YY= -61.8512 ZZ= -60.5177 XY= 6.6838 XZ= -3.2519 YZ= 0.3322 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0050 YY= 0.3358 ZZ= 1.6692 XY= 6.6838 XZ= -3.2519 YZ= 0.3322 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 66.5502 YYY= -0.3896 ZZZ= -1.6254 XYY= 0.4761 XXY= -14.2816 XXZ= -8.9140 XZZ= -1.9960 YZZ= 0.3280 YYZ= -0.6226 XYZ= 4.3713 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1300.9568 YYYY= -520.5197 ZZZZ= -261.4095 XXXY= -10.6376 XXXZ= -43.9853 YYYX= -16.8209 YYYZ= 3.9722 ZZZX= 1.0859 ZZZY= 0.1583 XXYY= -331.2502 XXZZ= -279.7109 YYZZ= -131.9656 XXYZ= 7.4826 YYXZ= -1.4413 ZZXY= -7.2824 N-N= 6.009447081621D+02 E-N=-2.459778540570D+03 KE= 5.340869749343D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00008 -0.35512 -0.12672 -0.11846 2 C(13) 0.00286 3.21692 1.14788 1.07305 3 H(1) -0.00044 -1.94655 -0.69458 -0.64930 4 H(1) -0.00027 -1.19110 -0.42502 -0.39731 5 C(13) -0.00940 -10.56854 -3.77112 -3.52528 6 C(13) 0.00209 2.34840 0.83797 0.78334 7 H(1) -0.00045 -2.02249 -0.72168 -0.67463 8 H(1) -0.00019 -0.86314 -0.30799 -0.28791 9 C(13) -0.00087 -0.97674 -0.34853 -0.32581 10 H(1) 0.00001 0.02400 0.00856 0.00801 11 C(13) 0.00059 0.65788 0.23475 0.21945 12 H(1) 0.00001 0.03165 0.01129 0.01056 13 H(1) -0.00001 -0.03741 -0.01335 -0.01248 14 H(1) 0.00010 0.45966 0.16402 0.15333 15 C(13) -0.00092 -1.03360 -0.36881 -0.34477 16 H(1) -0.00050 -2.22458 -0.79379 -0.74204 17 H(1) -0.00010 -0.45372 -0.16190 -0.15134 18 H(1) -0.00009 -0.42241 -0.15073 -0.14090 19 O(17) 0.03975 -24.09600 -8.59805 -8.03756 20 O(17) 0.03991 -24.19492 -8.63335 -8.07056 21 O(17) 0.00004 -0.02667 -0.00952 -0.00890 22 O(17) -0.00011 0.06622 0.02363 0.02209 23 H(1) 0.00000 0.00190 0.00068 0.00063 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000199 -0.004057 0.003859 2 Atom -0.006813 -0.008255 0.015068 3 Atom 0.001526 -0.000534 -0.000992 4 Atom -0.004655 0.003801 0.000854 5 Atom 0.008714 -0.001672 -0.007042 6 Atom 0.007879 0.007564 -0.015443 7 Atom 0.017531 -0.006952 -0.010579 8 Atom 0.005621 -0.004738 -0.000883 9 Atom 0.004957 -0.002350 -0.002606 10 Atom 0.003282 -0.001954 -0.001328 11 Atom 0.002638 -0.001064 -0.001574 12 Atom 0.002011 -0.000645 -0.001366 13 Atom 0.001769 -0.000952 -0.000817 14 Atom 0.001412 -0.000693 -0.000720 15 Atom -0.000117 0.003431 -0.003314 16 Atom 0.000705 0.001445 -0.002150 17 Atom -0.001421 0.001219 0.000202 18 Atom -0.003711 0.007743 -0.004032 19 Atom -0.388596 -0.020606 0.409202 20 Atom -0.757239 -0.010586 0.767825 21 Atom 0.002499 -0.000770 -0.001729 22 Atom 0.000973 -0.000474 -0.000499 23 Atom 0.000933 -0.000401 -0.000532 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.004552 0.009480 -0.003893 2 Atom -0.006917 0.009105 -0.005097 3 Atom -0.004001 0.002862 -0.002079 4 Atom -0.002959 0.002380 -0.007900 5 Atom -0.009353 0.001720 -0.001037 6 Atom 0.010666 -0.001704 0.000535 7 Atom 0.006153 -0.001581 0.001061 8 Atom 0.000614 -0.006049 -0.000533 9 Atom -0.000541 0.000086 -0.000006 10 Atom -0.000458 0.001782 -0.000191 11 Atom 0.001202 -0.000304 -0.000109 12 Atom 0.001338 0.000142 0.000122 13 Atom 0.000611 -0.000783 -0.000177 14 Atom 0.000258 0.000122 -0.000010 15 Atom -0.006482 -0.002951 0.002413 16 Atom -0.003483 -0.001024 0.000869 17 Atom -0.004255 -0.004012 0.005207 18 Atom -0.003446 -0.000784 0.002574 19 Atom 0.563797 -0.699391 -1.049693 20 Atom 1.042888 -1.260167 -1.849473 21 Atom -0.001473 -0.000080 0.000157 22 Atom -0.000311 -0.000016 0.000078 23 Atom -0.000389 -0.000029 0.000021 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0081 -4.319 -1.541 -1.441 0.7749 0.4099 -0.4811 1 H(1) Bbb -0.0056 -2.966 -1.058 -0.989 -0.1433 0.8554 0.4978 Bcc 0.0137 7.285 2.600 2.430 0.6156 -0.3168 0.7216 Baa -0.0147 -1.976 -0.705 -0.659 0.7186 0.6879 -0.1019 2 C(13) Bbb -0.0055 -0.735 -0.262 -0.245 -0.5913 0.6815 0.4311 Bcc 0.0202 2.711 0.967 0.904 0.3660 -0.2495 0.8965 Baa -0.0036 -1.945 -0.694 -0.649 0.6417 0.7609 -0.0960 3 H(1) Bbb -0.0027 -1.434 -0.512 -0.478 -0.2782 0.3475 0.8955 Bcc 0.0063 3.380 1.206 1.127 0.7147 -0.5479 0.4347 Baa -0.0057 -3.057 -1.091 -1.020 0.3205 0.6615 0.6780 4 H(1) Bbb -0.0055 -2.956 -1.055 -0.986 0.9184 -0.0418 -0.3934 Bcc 0.0113 6.013 2.145 2.006 -0.2319 0.7488 -0.6209 Baa -0.0072 -0.971 -0.347 -0.324 0.0931 0.3314 0.9389 5 C(13) Bbb -0.0072 -0.962 -0.343 -0.321 0.5051 0.7969 -0.3313 Bcc 0.0144 1.933 0.690 0.645 0.8580 -0.5051 0.0932 Baa -0.0157 -2.101 -0.750 -0.701 0.1038 -0.0705 0.9921 6 C(13) Bbb -0.0028 -0.369 -0.132 -0.123 -0.6930 0.7103 0.1230 Bcc 0.0184 2.470 0.881 0.824 0.7134 0.7003 -0.0249 Baa -0.0113 -6.034 -2.153 -2.013 0.1376 -0.4136 0.9000 7 H(1) Bbb -0.0077 -4.129 -1.473 -1.377 -0.1875 0.8814 0.4337 Bcc 0.0190 10.162 3.626 3.390 0.9726 0.2284 -0.0437 Baa -0.0048 -2.584 -0.922 -0.862 0.1512 0.9225 0.3552 8 H(1) Bbb -0.0044 -2.369 -0.845 -0.790 0.4933 -0.3818 0.7816 Bcc 0.0093 4.953 1.767 1.652 0.8566 0.0570 -0.5127 Baa -0.0026 -0.350 -0.125 -0.117 -0.0112 0.0015 0.9999 9 C(13) Bbb -0.0024 -0.321 -0.114 -0.107 0.0734 0.9973 -0.0007 Bcc 0.0050 0.671 0.239 0.224 0.9972 -0.0734 0.0113 Baa -0.0020 -1.073 -0.383 -0.358 -0.0574 0.9125 0.4050 10 H(1) Bbb -0.0019 -1.025 -0.366 -0.342 -0.3282 -0.4004 0.8556 Bcc 0.0039 2.098 0.749 0.700 0.9429 -0.0838 0.3225 Baa -0.0016 -0.215 -0.077 -0.072 0.0373 0.1191 0.9922 11 C(13) Bbb -0.0014 -0.190 -0.068 -0.063 -0.2896 0.9516 -0.1033 Bcc 0.0030 0.405 0.144 0.135 0.9564 0.2835 -0.0700 Baa -0.0014 -0.743 -0.265 -0.248 0.0724 -0.2855 0.9557 12 H(1) Bbb -0.0012 -0.632 -0.226 -0.211 -0.3806 0.8778 0.2910 Bcc 0.0026 1.375 0.491 0.459 0.9219 0.3848 0.0451 Baa -0.0011 -0.579 -0.206 -0.193 -0.1626 0.9726 0.1661 13 H(1) Bbb -0.0010 -0.552 -0.197 -0.184 0.2901 -0.1138 0.9502 Bcc 0.0021 1.131 0.403 0.377 0.9431 0.2027 -0.2637 Baa -0.0007 -0.400 -0.143 -0.133 -0.1219 0.6788 0.7241 14 H(1) Bbb -0.0007 -0.374 -0.133 -0.125 -0.0487 0.7246 -0.6874 Bcc 0.0015 0.774 0.276 0.258 0.9914 0.1190 0.0553 Baa -0.0056 -0.757 -0.270 -0.252 0.7451 0.3881 0.5424 15 C(13) Bbb -0.0038 -0.512 -0.183 -0.171 -0.2997 -0.5317 0.7922 Bcc 0.0095 1.269 0.453 0.423 -0.5958 0.7528 0.2799 Baa -0.0026 -1.384 -0.494 -0.462 0.6265 0.3959 0.6714 16 H(1) Bbb -0.0022 -1.194 -0.426 -0.398 -0.4141 -0.5608 0.7170 Bcc 0.0048 2.578 0.920 0.860 -0.6604 0.7272 0.1874 Baa -0.0047 -2.509 -0.895 -0.837 0.7698 -0.0080 0.6382 17 H(1) Bbb -0.0045 -2.384 -0.851 -0.795 0.4168 0.7635 -0.4933 Bcc 0.0092 4.893 1.746 1.632 -0.4833 0.6458 0.5911 Baa -0.0047 -2.509 -0.895 -0.837 0.8777 0.1489 0.4554 18 H(1) Bbb -0.0045 -2.424 -0.865 -0.808 -0.4004 -0.2941 0.8678 Bcc 0.0092 4.932 1.760 1.645 -0.2631 0.9441 0.1986 Baa -0.8774 63.490 22.655 21.178 0.0476 0.7611 0.6469 19 O(17) Bbb -0.7823 56.608 20.199 18.882 0.9146 -0.2936 0.2781 Bcc 1.6597 -120.098 -42.854 -40.060 -0.4016 -0.5783 0.7101 Baa -1.5161 109.707 39.146 36.594 -0.2879 0.8157 0.5017 20 O(17) Bbb -1.4676 106.196 37.893 35.423 0.8698 0.0036 0.4933 Bcc 2.9838 -215.903 -77.040 -72.018 -0.4006 -0.5784 0.7106 Baa -0.0018 0.128 0.046 0.043 -0.0704 -0.2560 0.9641 21 O(17) Bbb -0.0013 0.094 0.034 0.031 0.3532 0.8975 0.2641 Bcc 0.0031 -0.222 -0.079 -0.074 0.9329 -0.3591 -0.0272 Baa -0.0006 0.043 0.015 0.014 0.1483 0.7780 -0.6105 22 O(17) Bbb -0.0004 0.032 0.011 0.011 0.1396 0.5946 0.7918 Bcc 0.0010 -0.075 -0.027 -0.025 0.9790 -0.2027 -0.0204 Baa -0.0005 -0.287 -0.102 -0.096 -0.0791 -0.3675 0.9266 23 H(1) Bbb -0.0005 -0.268 -0.095 -0.089 0.2496 0.8927 0.3753 Bcc 0.0010 0.554 0.198 0.185 0.9651 -0.2610 -0.0211 --------------------------------------------------------------------------------- 1\1\GINC-NODE217\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O4(2)\ROOT\30-Nov-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,-1.231854 3895,0.1612027365,2.0387411396\C,-1.1598281087,-0.7331346045,1.4223213 676\H,-0.247242834,-1.2698622005,1.6773957404\H,-2.0090334734,-1.37875 62012,1.6425955981\C,-1.1481869003,-0.3811231199,-0.0536998721\C,-0.12 9392181,0.7023822077,-0.4176032349\H,-0.5284734766,1.6524192327,-0.060 8163819\H,-0.0497648795,0.770331394,-1.5049705088\C,1.2623340126,0.568 3519359,0.1826902952\H,1.1949283794,0.5008140736,1.2712407025\C,2.1493 885042,1.7399429255,-0.1999482662\H,1.7342393392,2.6691905157,0.189567 1603\H,2.2260120461,1.8234951572,-1.2848731317\H,3.147139747,1.6198820 042,0.2189915814\C,-1.0693776447,-1.6139967188,-0.9336732512\H,-0.1143 431269,-2.1092149521,-0.7795494384\H,-1.1524740744,-1.3408578634,-1.98 51983502\H,-1.8747218895,-2.3058639075,-0.6886163337\O,-2.4864722309,0 .1690857802,-0.4028774874\O,-2.8060905326,1.2288567489,0.2714207909\O, 1.7874225357,-0.6688307713,-0.2965863088\O,2.9506144534,-0.9844275614, 0.4607927062\H,3.6485797244,-0.8507948115,-0.1879435168\\Version=EM64L -G09RevD.01\State=2-A\HF=-537.1864081\S2=0.754662\S2-1=0.\S2A=0.750014 \RMSD=9.668e-09\RMSF=6.364e-06\Dipole=1.1841491,-0.0200299,-0.1694865\ Quadrupole=-1.4729271,0.2477312,1.2251959,4.954156,-2.4557977,0.267247 5\PG=C01 [X(C6H13O4)]\\@ EDUCATION DOESN'T COST ... IT PAYS! -- POSTMARK, UNIV. OF MISSISSIPPI, DEC 78 Job cpu time: 4 days 9 hours 15 minutes 35.0 seconds. File lengths (MBytes): RWF= 610 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 30 23:50:36 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "24-mhp-avtz-17ooh-p065.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-1.2318543895,0.1612027365,2.0387411396 C,0,-1.1598281087,-0.7331346045,1.4223213676 H,0,-0.247242834,-1.2698622005,1.6773957404 H,0,-2.0090334734,-1.3787562012,1.6425955981 C,0,-1.1481869003,-0.3811231199,-0.0536998721 C,0,-0.129392181,0.7023822077,-0.4176032349 H,0,-0.5284734766,1.6524192327,-0.0608163819 H,0,-0.0497648795,0.770331394,-1.5049705088 C,0,1.2623340126,0.5683519359,0.1826902952 H,0,1.1949283794,0.5008140736,1.2712407025 C,0,2.1493885042,1.7399429255,-0.1999482662 H,0,1.7342393392,2.6691905157,0.1895671603 H,0,2.2260120461,1.8234951572,-1.2848731317 H,0,3.147139747,1.6198820042,0.2189915814 C,0,-1.0693776447,-1.6139967188,-0.9336732512 H,0,-0.1143431269,-2.1092149521,-0.7795494384 H,0,-1.1524740744,-1.3408578634,-1.9851983502 H,0,-1.8747218895,-2.3058639075,-0.6886163337 O,0,-2.4864722309,0.1690857802,-0.4028774874 O,0,-2.8060905326,1.2288567489,0.2714207909 O,0,1.7874225357,-0.6688307713,-0.2965863088 O,0,2.9506144534,-0.9844275614,0.4607927062 H,0,3.6485797244,-0.8507948115,-0.1879435168 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0886 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.089 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0893 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5175 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5311 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5168 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4885 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0905 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0924 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5216 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0927 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.5185 calculate D2E/DX2 analytically ! ! R13 R(9,21) 1.4269 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0898 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0908 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0888 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0868 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0896 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0896 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.2961 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.4235 calculate D2E/DX2 analytically ! ! R22 R(22,23) 0.9622 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 109.1309 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.7148 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 111.1447 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.2897 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 109.6169 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 109.8876 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 113.6058 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 112.0965 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 107.88 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 113.7498 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 106.3144 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 102.1852 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.1721 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 109.2139 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 116.9043 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 107.3474 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 106.4034 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.3605 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 110.0009 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 111.5264 calculate D2E/DX2 analytically ! ! A21 A(6,9,21) 106.2869 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 109.5567 calculate D2E/DX2 analytically ! ! A23 A(10,9,21) 107.6808 calculate D2E/DX2 analytically ! ! A24 A(11,9,21) 111.6756 calculate D2E/DX2 analytically ! ! A25 A(9,11,12) 110.1996 calculate D2E/DX2 analytically ! ! A26 A(9,11,13) 110.5329 calculate D2E/DX2 analytically ! ! A27 A(9,11,14) 110.6883 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 108.4782 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 107.7944 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 109.073 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 109.4979 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 110.6204 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 110.318 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.5486 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 109.1639 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.6534 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 113.697 calculate D2E/DX2 analytically ! ! A38 A(9,21,22) 108.3141 calculate D2E/DX2 analytically ! ! A39 A(21,22,23) 101.7256 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 50.1856 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) -179.1383 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -67.4017 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -70.5373 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 60.1388 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) 171.8754 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 170.5667 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -58.7572 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 52.9794 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) -74.2808 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) 169.7313 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) 44.9449 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 155.8686 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 39.8807 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) -84.9056 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 44.2107 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) -71.7772 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) 163.4365 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -65.4811 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) 174.9286 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 54.6812 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 65.1214 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -54.4689 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -174.7163 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 179.2626 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 59.6723 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -60.5752 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) 59.5497 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) -62.6479 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) 177.846 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) -55.3605 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) -177.1302 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,21) 60.9393 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) 64.2763 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) -57.4934 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,21) -179.4239 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) 179.9271 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 58.1574 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,21) -63.7731 calculate D2E/DX2 analytically ! ! D40 D(6,9,11,12) 62.0465 calculate D2E/DX2 analytically ! ! D41 D(6,9,11,13) -57.8494 calculate D2E/DX2 analytically ! ! D42 D(6,9,11,14) -178.8089 calculate D2E/DX2 analytically ! ! D43 D(10,9,11,12) -59.9799 calculate D2E/DX2 analytically ! ! D44 D(10,9,11,13) -179.8758 calculate D2E/DX2 analytically ! ! D45 D(10,9,11,14) 59.1647 calculate D2E/DX2 analytically ! ! D46 D(21,9,11,12) -179.1905 calculate D2E/DX2 analytically ! ! D47 D(21,9,11,13) 60.9137 calculate D2E/DX2 analytically ! ! D48 D(21,9,11,14) -60.0458 calculate D2E/DX2 analytically ! ! D49 D(6,9,21,22) -167.237 calculate D2E/DX2 analytically ! ! D50 D(10,9,21,22) -49.3884 calculate D2E/DX2 analytically ! ! D51 D(11,9,21,22) 70.9274 calculate D2E/DX2 analytically ! ! D52 D(9,21,22,23) -109.4234 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.231854 0.161203 2.038741 2 6 0 -1.159828 -0.733135 1.422321 3 1 0 -0.247243 -1.269862 1.677396 4 1 0 -2.009033 -1.378756 1.642596 5 6 0 -1.148187 -0.381123 -0.053700 6 6 0 -0.129392 0.702382 -0.417603 7 1 0 -0.528473 1.652419 -0.060816 8 1 0 -0.049765 0.770331 -1.504971 9 6 0 1.262334 0.568352 0.182690 10 1 0 1.194928 0.500814 1.271241 11 6 0 2.149389 1.739943 -0.199948 12 1 0 1.734239 2.669191 0.189567 13 1 0 2.226012 1.823495 -1.284873 14 1 0 3.147140 1.619882 0.218992 15 6 0 -1.069378 -1.613997 -0.933673 16 1 0 -0.114343 -2.109215 -0.779549 17 1 0 -1.152474 -1.340858 -1.985198 18 1 0 -1.874722 -2.305864 -0.688616 19 8 0 -2.486472 0.169086 -0.402877 20 8 0 -2.806091 1.228857 0.271421 21 8 0 1.787423 -0.668831 -0.296586 22 8 0 2.950614 -0.984428 0.460793 23 1 0 3.648580 -0.850795 -0.187944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088577 0.000000 3 H 1.774254 1.089014 0.000000 4 H 1.769862 1.089265 1.765496 0.000000 5 C 2.163198 1.517460 2.144353 2.147963 0.000000 6 C 2.746257 2.551045 2.879697 3.479742 1.531128 7 H 2.669572 2.879092 3.411774 3.779113 2.125886 8 H 3.785005 3.472994 3.785346 4.285380 2.153733 9 C 3.135550 3.016193 2.809270 4.077303 2.601537 10 H 2.567814 2.662768 2.319507 3.733103 2.832573 11 C 4.351661 4.438331 4.281027 5.514864 3.923559 12 H 4.301995 4.633695 4.653605 5.701689 4.203805 13 H 5.076068 5.032809 4.945795 6.063011 4.214421 14 H 4.961333 5.053183 4.690352 6.132259 4.746389 15 C 3.465974 2.516905 2.758988 2.752354 1.516754 16 H 3.787663 2.799084 2.599761 3.160729 2.140559 17 H 4.295879 3.461296 3.773470 3.727736 2.156802 18 H 3.733387 2.727748 3.052868 2.512393 2.153044 19 O 2.745110 2.430090 3.378203 2.609161 1.488510 20 O 2.596445 2.807875 3.842924 3.052059 2.333749 21 O 3.906244 3.412487 2.897880 4.321747 2.959657 22 O 4.614698 4.228880 3.433349 5.113733 4.174788 23 H 5.459020 5.072236 4.339648 5.969774 4.821575 6 7 8 9 10 6 C 0.000000 7 H 1.090474 0.000000 8 H 1.092394 1.758642 0.000000 9 C 1.521584 2.107484 2.147230 0.000000 10 H 2.155609 2.463876 3.054382 1.092725 0.000000 11 C 2.513314 2.682902 2.734868 1.518520 2.147285 12 H 2.776709 2.493268 3.108021 2.153199 2.482485 13 H 2.748996 3.019068 2.517292 2.158194 3.057178 14 H 3.461607 3.686392 3.730145 2.158594 2.484083 15 C 2.552550 3.424022 2.655374 3.383163 3.802782 16 H 2.834839 3.852009 2.970218 3.160777 3.568219 17 H 2.771079 3.612801 2.429754 3.765119 4.416611 18 H 3.488434 4.227827 3.668771 4.342973 4.597960 19 O 2.416702 2.480130 2.741103 3.815213 4.057761 20 O 2.813653 2.340369 3.311064 4.122647 4.187820 21 O 2.359883 3.287425 2.628048 1.426901 2.043820 22 O 3.619855 4.396486 3.993204 2.310575 2.438279 23 H 4.091231 4.871346 4.247395 2.800985 3.158555 11 12 13 14 15 11 C 0.000000 12 H 1.089758 0.000000 13 H 1.090832 1.769467 0.000000 14 H 1.088776 1.760171 1.775259 0.000000 15 C 4.706136 5.240957 4.774860 5.437428 0.000000 16 H 4.502936 5.214365 4.604218 5.053763 1.086778 17 H 4.856001 5.398445 4.681640 5.666667 1.089594 18 H 5.727199 6.208621 5.850055 6.438504 1.089639 19 O 4.898977 4.941247 5.071735 5.850565 2.338650 20 O 5.004015 4.764017 5.300727 5.966289 3.542632 21 O 2.437734 3.373657 2.716755 2.711615 3.075797 22 O 2.915602 3.860318 3.384794 2.622884 4.301306 23 H 2.993266 4.024613 3.221611 2.553680 4.837118 16 17 18 19 20 16 H 0.000000 17 H 1.766827 0.000000 18 H 1.773661 1.770312 0.000000 19 O 3.310518 2.561878 2.565397 0.000000 20 O 4.415061 3.798712 3.779334 1.296128 0.000000 21 O 2.434065 3.456302 4.030492 4.356556 5.002421 22 O 3.492501 4.790120 5.133343 5.624805 6.170425 23 H 4.011634 5.149797 5.733652 6.222959 6.796965 21 22 23 21 O 0.000000 22 O 1.423460 0.000000 23 H 1.873185 0.962222 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.223439 0.152814 2.032921 2 6 0 -1.152551 -0.737593 1.410706 3 1 0 -0.239037 -1.275434 1.660046 4 1 0 -2.000856 -1.385032 1.629107 5 6 0 -1.144902 -0.376304 -0.063098 6 6 0 -0.127602 0.710002 -0.422809 7 1 0 -0.526244 1.657568 -0.059027 8 1 0 -0.050819 0.784827 -1.509929 9 6 0 1.265738 0.572932 0.173037 10 1 0 1.201179 0.498517 1.261312 11 6 0 2.151205 1.747371 -0.204515 12 1 0 1.736591 2.673933 0.191905 13 1 0 2.224983 1.837781 -1.289087 14 1 0 3.150096 1.625203 0.211086 15 6 0 -1.067739 -1.603580 -0.951006 16 1 0 -0.112058 -2.099256 -0.802463 17 1 0 -1.153691 -1.323881 -2.000575 18 1 0 -1.872095 -2.297397 -0.708226 19 8 0 -2.484365 0.175386 -0.405355 20 8 0 -2.802779 1.230729 0.276416 21 8 0 1.790216 -0.660938 -0.315362 22 8 0 2.955521 -0.980678 0.437014 23 1 0 3.651740 -0.842604 -0.212668 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1836758 0.7812561 0.6785698 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 600.9605353670 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 600.9447081621 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.58D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p065.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.186408077 A.U. after 1 cycles NFock= 1 Conv=0.63D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 759 NBasis= 759 NAE= 41 NBE= 40 NFC= 0 NFV= 0 NROrb= 759 NOA= 41 NOB= 40 NVA= 718 NVB= 719 **** Warning!!: The largest alpha MO coefficient is 0.12083383D+03 **** Warning!!: The largest beta MO coefficient is 0.11843175D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.08D-14 1.39D-09 XBig12= 7.18D+01 1.22D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.08D-14 1.39D-09 XBig12= 9.57D+00 4.23D-01. 69 vectors produced by pass 2 Test12= 8.08D-14 1.39D-09 XBig12= 5.48D-01 7.86D-02. 69 vectors produced by pass 3 Test12= 8.08D-14 1.39D-09 XBig12= 8.54D-03 8.40D-03. 69 vectors produced by pass 4 Test12= 8.08D-14 1.39D-09 XBig12= 9.30D-05 7.63D-04. 69 vectors produced by pass 5 Test12= 8.08D-14 1.39D-09 XBig12= 9.65D-07 8.39D-05. 69 vectors produced by pass 6 Test12= 8.08D-14 1.39D-09 XBig12= 9.78D-09 8.43D-06. 45 vectors produced by pass 7 Test12= 8.08D-14 1.39D-09 XBig12= 9.14D-11 7.13D-07. 4 vectors produced by pass 8 Test12= 8.08D-14 1.39D-09 XBig12= 8.95D-13 5.38D-08. 3 vectors produced by pass 9 Test12= 8.08D-14 1.39D-09 XBig12= 1.27D-14 5.93D-09. 3 vectors produced by pass 10 Test12= 8.08D-14 1.39D-09 XBig12= 9.75D-16 1.93D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 538 with 72 vectors. Isotropic polarizability for W= 0.000000 94.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.36523 -19.32145 -19.31940 -19.31641 -10.36335 Alpha occ. eigenvalues -- -10.35341 -10.29857 -10.28662 -10.28354 -10.27990 Alpha occ. eigenvalues -- -1.30213 -1.24608 -1.03226 -0.98993 -0.89403 Alpha occ. eigenvalues -- -0.86155 -0.80445 -0.80088 -0.71097 -0.66466 Alpha occ. eigenvalues -- -0.64848 -0.60929 -0.59808 -0.58271 -0.57016 Alpha occ. eigenvalues -- -0.55620 -0.54293 -0.51979 -0.51291 -0.48833 Alpha occ. eigenvalues -- -0.48310 -0.47814 -0.46978 -0.46116 -0.44283 Alpha occ. eigenvalues -- -0.43406 -0.42857 -0.40035 -0.36516 -0.35996 Alpha occ. eigenvalues -- -0.35640 Alpha virt. eigenvalues -- 0.02592 0.03647 0.03760 0.03896 0.05039 Alpha virt. eigenvalues -- 0.05361 0.05807 0.06126 0.06563 0.07416 Alpha virt. eigenvalues -- 0.07945 0.08010 0.09091 0.09767 0.10089 Alpha virt. eigenvalues -- 0.10723 0.11011 0.11683 0.11804 0.12554 Alpha virt. eigenvalues -- 0.12847 0.13013 0.13490 0.14041 0.14262 Alpha virt. eigenvalues -- 0.14668 0.14872 0.14974 0.15404 0.16043 Alpha virt. eigenvalues -- 0.16712 0.17416 0.17448 0.17986 0.18074 Alpha virt. eigenvalues -- 0.18817 0.19363 0.20047 0.20126 0.20724 Alpha virt. eigenvalues -- 0.21658 0.22070 0.22634 0.22940 0.23292 Alpha virt. eigenvalues -- 0.23458 0.23989 0.24551 0.25071 0.25323 Alpha virt. eigenvalues -- 0.25807 0.25945 0.26802 0.27001 0.27501 Alpha virt. eigenvalues -- 0.28119 0.28387 0.29066 0.29640 0.29723 Alpha virt. eigenvalues -- 0.29757 0.30389 0.31153 0.31717 0.32191 Alpha virt. eigenvalues -- 0.32634 0.33151 0.33859 0.34214 0.34356 Alpha virt. eigenvalues -- 0.34952 0.35329 0.35414 0.35903 0.36738 Alpha virt. eigenvalues -- 0.37036 0.37381 0.38083 0.38378 0.39072 Alpha virt. eigenvalues -- 0.39228 0.40105 0.40454 0.40568 0.41083 Alpha virt. eigenvalues -- 0.41557 0.41760 0.42128 0.42677 0.42816 Alpha virt. eigenvalues -- 0.43379 0.43658 0.43892 0.44187 0.45097 Alpha virt. eigenvalues -- 0.45284 0.45447 0.46059 0.46649 0.47472 Alpha virt. eigenvalues -- 0.47688 0.48196 0.48425 0.48717 0.49055 Alpha virt. eigenvalues -- 0.49831 0.50618 0.50953 0.51311 0.51444 Alpha virt. eigenvalues -- 0.52218 0.52984 0.53211 0.53570 0.53817 Alpha virt. eigenvalues -- 0.54770 0.55296 0.55695 0.56552 0.56653 Alpha virt. eigenvalues -- 0.57028 0.57699 0.57949 0.58850 0.59195 Alpha virt. eigenvalues -- 0.60077 0.60220 0.60962 0.61396 0.61808 Alpha virt. eigenvalues -- 0.62768 0.63010 0.63711 0.64481 0.64641 Alpha virt. eigenvalues -- 0.66041 0.66322 0.66751 0.67085 0.67987 Alpha virt. eigenvalues -- 0.68783 0.69121 0.70498 0.71090 0.71598 Alpha virt. eigenvalues -- 0.71949 0.73042 0.73305 0.73903 0.74791 Alpha virt. eigenvalues -- 0.74935 0.75582 0.76040 0.76836 0.76960 Alpha virt. eigenvalues -- 0.77248 0.78396 0.79468 0.79917 0.80392 Alpha virt. eigenvalues -- 0.80994 0.81190 0.82290 0.82761 0.83591 Alpha virt. eigenvalues -- 0.84207 0.84517 0.85165 0.85897 0.86258 Alpha virt. eigenvalues -- 0.86885 0.87215 0.88414 0.88964 0.89359 Alpha virt. eigenvalues -- 0.89926 0.90218 0.91199 0.91531 0.91919 Alpha virt. eigenvalues -- 0.92028 0.92895 0.93124 0.94114 0.94306 Alpha virt. eigenvalues -- 0.94333 0.95041 0.95246 0.96317 0.96834 Alpha virt. eigenvalues -- 0.97586 0.98026 0.98569 0.98958 0.99589 Alpha virt. eigenvalues -- 1.00346 1.00497 1.01690 1.02015 1.02436 Alpha virt. eigenvalues -- 1.03073 1.03803 1.04128 1.04609 1.05002 Alpha virt. eigenvalues -- 1.05282 1.05964 1.07372 1.07524 1.07893 Alpha virt. eigenvalues -- 1.08512 1.09015 1.10062 1.10595 1.11312 Alpha virt. eigenvalues -- 1.11943 1.12740 1.13123 1.13416 1.13957 Alpha virt. eigenvalues -- 1.14822 1.15742 1.16226 1.17234 1.17892 Alpha virt. eigenvalues -- 1.18573 1.19123 1.19515 1.20254 1.20840 Alpha virt. eigenvalues -- 1.21614 1.22305 1.23072 1.23266 1.24148 Alpha virt. eigenvalues -- 1.25256 1.25671 1.26483 1.27595 1.28531 Alpha virt. eigenvalues -- 1.28893 1.29965 1.30787 1.31842 1.32194 Alpha virt. eigenvalues -- 1.32539 1.33322 1.34031 1.35432 1.35608 Alpha virt. eigenvalues -- 1.36096 1.37033 1.37604 1.37922 1.38741 Alpha virt. eigenvalues -- 1.40069 1.40958 1.41138 1.41508 1.42017 Alpha virt. eigenvalues -- 1.42779 1.43559 1.44075 1.44744 1.45005 Alpha virt. eigenvalues -- 1.45746 1.46566 1.47350 1.47931 1.48586 Alpha virt. eigenvalues -- 1.49653 1.50246 1.50597 1.51812 1.52305 Alpha virt. eigenvalues -- 1.52816 1.53134 1.54016 1.55132 1.56059 Alpha virt. eigenvalues -- 1.56362 1.57109 1.57836 1.58229 1.58554 Alpha virt. eigenvalues -- 1.58919 1.60121 1.60922 1.61921 1.62306 Alpha virt. eigenvalues -- 1.63412 1.64095 1.64478 1.64769 1.65230 Alpha virt. eigenvalues -- 1.65987 1.66388 1.66508 1.67743 1.68463 Alpha virt. eigenvalues -- 1.68643 1.69614 1.70930 1.71283 1.71703 Alpha virt. eigenvalues -- 1.72826 1.73503 1.74356 1.75584 1.75757 Alpha virt. eigenvalues -- 1.76525 1.76598 1.77316 1.78240 1.78678 Alpha virt. eigenvalues -- 1.79274 1.80234 1.80886 1.81325 1.82592 Alpha virt. eigenvalues -- 1.82860 1.84034 1.85098 1.85868 1.86743 Alpha virt. eigenvalues -- 1.87469 1.88195 1.89312 1.90008 1.90215 Alpha virt. eigenvalues -- 1.91202 1.91988 1.93575 1.94673 1.94683 Alpha virt. eigenvalues -- 1.95053 1.95477 1.97702 1.98737 1.99631 Alpha virt. eigenvalues -- 2.00243 2.00923 2.02481 2.02735 2.03393 Alpha virt. eigenvalues -- 2.04969 2.05251 2.05684 2.05900 2.07662 Alpha virt. eigenvalues -- 2.08153 2.09619 2.10627 2.11403 2.11668 Alpha virt. eigenvalues -- 2.12583 2.13115 2.14518 2.15677 2.17233 Alpha virt. eigenvalues -- 2.17979 2.18096 2.19201 2.19671 2.20289 Alpha virt. eigenvalues -- 2.21321 2.21956 2.22218 2.22858 2.23641 Alpha virt. eigenvalues -- 2.24526 2.27921 2.28444 2.28666 2.29879 Alpha virt. eigenvalues -- 2.30420 2.31105 2.32721 2.33443 2.33806 Alpha virt. eigenvalues -- 2.35076 2.35433 2.36080 2.37354 2.39319 Alpha virt. eigenvalues -- 2.40428 2.40768 2.41386 2.43260 2.43800 Alpha virt. eigenvalues -- 2.45060 2.46101 2.47409 2.50183 2.51534 Alpha virt. eigenvalues -- 2.52282 2.54389 2.54592 2.55961 2.58320 Alpha virt. eigenvalues -- 2.60128 2.60685 2.61277 2.61856 2.63734 Alpha virt. eigenvalues -- 2.64570 2.66968 2.68138 2.69409 2.70116 Alpha virt. eigenvalues -- 2.71225 2.74221 2.76510 2.77723 2.79178 Alpha virt. eigenvalues -- 2.79487 2.80953 2.82069 2.85248 2.87229 Alpha virt. eigenvalues -- 2.88851 2.90792 2.93158 2.94649 2.96275 Alpha virt. eigenvalues -- 2.97132 3.00193 3.01367 3.04333 3.04693 Alpha virt. eigenvalues -- 3.06482 3.07661 3.11942 3.13011 3.15299 Alpha virt. eigenvalues -- 3.16846 3.18947 3.19939 3.23737 3.24868 Alpha virt. eigenvalues -- 3.26061 3.27736 3.30126 3.31246 3.32254 Alpha virt. eigenvalues -- 3.33255 3.34384 3.35122 3.35553 3.37691 Alpha virt. eigenvalues -- 3.39295 3.40570 3.42213 3.43141 3.44148 Alpha virt. eigenvalues -- 3.46463 3.47017 3.48050 3.48928 3.50785 Alpha virt. eigenvalues -- 3.51470 3.53267 3.53351 3.54079 3.55749 Alpha virt. eigenvalues -- 3.56273 3.57524 3.58587 3.59210 3.60181 Alpha virt. eigenvalues -- 3.62420 3.62698 3.63689 3.64206 3.64885 Alpha virt. eigenvalues -- 3.65942 3.67722 3.68804 3.69092 3.70886 Alpha virt. eigenvalues -- 3.71481 3.72072 3.73340 3.75864 3.75924 Alpha virt. eigenvalues -- 3.76423 3.77626 3.78503 3.79466 3.79792 Alpha virt. eigenvalues -- 3.80461 3.81795 3.83213 3.84638 3.85485 Alpha virt. eigenvalues -- 3.87481 3.88455 3.89786 3.91318 3.91461 Alpha virt. eigenvalues -- 3.94030 3.94782 3.95527 3.97098 3.97541 Alpha virt. eigenvalues -- 3.99733 4.00153 4.01274 4.02349 4.03466 Alpha virt. eigenvalues -- 4.05194 4.05990 4.06731 4.07138 4.07924 Alpha virt. eigenvalues -- 4.08890 4.10243 4.11069 4.11813 4.14229 Alpha virt. eigenvalues -- 4.14856 4.16169 4.16907 4.18167 4.18717 Alpha virt. eigenvalues -- 4.20568 4.21536 4.23397 4.23882 4.23982 Alpha virt. eigenvalues -- 4.24911 4.28542 4.29456 4.31381 4.32457 Alpha virt. eigenvalues -- 4.32957 4.35722 4.36265 4.37525 4.39192 Alpha virt. eigenvalues -- 4.39272 4.42772 4.44360 4.45457 4.47194 Alpha virt. eigenvalues -- 4.49549 4.50120 4.51176 4.51888 4.52306 Alpha virt. eigenvalues -- 4.54281 4.55495 4.56161 4.57067 4.58517 Alpha virt. eigenvalues -- 4.60031 4.61051 4.62311 4.62737 4.64265 Alpha virt. eigenvalues -- 4.64651 4.64732 4.68293 4.68743 4.69148 Alpha virt. eigenvalues -- 4.71286 4.72764 4.74139 4.75675 4.75965 Alpha virt. eigenvalues -- 4.77943 4.79313 4.80975 4.83259 4.83957 Alpha virt. eigenvalues -- 4.85304 4.86656 4.88831 4.90856 4.91755 Alpha virt. eigenvalues -- 4.92838 4.93937 4.95617 4.96327 4.98224 Alpha virt. eigenvalues -- 5.01469 5.02997 5.03563 5.05010 5.06078 Alpha virt. eigenvalues -- 5.07076 5.09276 5.11298 5.11850 5.12966 Alpha virt. eigenvalues -- 5.13668 5.14581 5.16563 5.17998 5.19972 Alpha virt. eigenvalues -- 5.20774 5.22148 5.22786 5.23576 5.24919 Alpha virt. eigenvalues -- 5.26771 5.28558 5.29412 5.30416 5.31532 Alpha virt. eigenvalues -- 5.31644 5.34446 5.35507 5.36879 5.40497 Alpha virt. eigenvalues -- 5.42575 5.42773 5.46207 5.47262 5.49173 Alpha virt. eigenvalues -- 5.52096 5.52765 5.54292 5.55785 5.56621 Alpha virt. eigenvalues -- 5.60765 5.61366 5.64136 5.66260 5.67756 Alpha virt. eigenvalues -- 5.71045 5.76070 5.81259 5.81903 5.85216 Alpha virt. eigenvalues -- 5.86111 5.88434 5.89815 5.90542 5.94453 Alpha virt. eigenvalues -- 5.95853 5.96454 5.98664 6.00048 6.02489 Alpha virt. eigenvalues -- 6.03731 6.05595 6.06126 6.11405 6.12708 Alpha virt. eigenvalues -- 6.14912 6.21196 6.26177 6.28526 6.30633 Alpha virt. eigenvalues -- 6.33200 6.34315 6.36512 6.38794 6.45225 Alpha virt. eigenvalues -- 6.48863 6.50999 6.54693 6.56447 6.58570 Alpha virt. eigenvalues -- 6.60662 6.61299 6.64442 6.65825 6.67352 Alpha virt. eigenvalues -- 6.68415 6.70237 6.73238 6.74157 6.75497 Alpha virt. eigenvalues -- 6.77030 6.81038 6.81975 6.82984 6.87103 Alpha virt. eigenvalues -- 6.90940 6.93537 6.93821 6.95381 7.00799 Alpha virt. eigenvalues -- 7.03753 7.05967 7.07068 7.10061 7.16344 Alpha virt. eigenvalues -- 7.20322 7.21440 7.22261 7.28135 7.34416 Alpha virt. eigenvalues -- 7.37203 7.37832 7.42774 7.47530 7.51918 Alpha virt. eigenvalues -- 7.60837 7.77206 7.84709 7.87716 8.02954 Alpha virt. eigenvalues -- 8.23492 8.38914 8.41848 13.77037 15.37619 Alpha virt. eigenvalues -- 15.79608 15.89555 17.60775 17.78817 18.09696 Alpha virt. eigenvalues -- 18.18859 18.75924 19.84945 Beta occ. eigenvalues -- -19.35609 -19.32144 -19.31940 -19.29977 -10.36369 Beta occ. eigenvalues -- -10.35342 -10.29837 -10.28660 -10.28336 -10.27990 Beta occ. eigenvalues -- -1.27334 -1.24607 -1.03199 -0.96883 -0.88464 Beta occ. eigenvalues -- -0.85018 -0.80344 -0.79969 -0.70854 -0.65753 Beta occ. eigenvalues -- -0.64781 -0.60076 -0.57910 -0.57434 -0.55887 Beta occ. eigenvalues -- -0.55454 -0.51787 -0.51197 -0.50688 -0.48476 Beta occ. eigenvalues -- -0.47791 -0.47388 -0.46871 -0.45878 -0.44073 Beta occ. eigenvalues -- -0.42802 -0.41931 -0.40022 -0.36378 -0.34092 Beta virt. eigenvalues -- -0.02608 0.02594 0.03650 0.03772 0.03919 Beta virt. eigenvalues -- 0.05053 0.05364 0.05832 0.06157 0.06613 Beta virt. eigenvalues -- 0.07437 0.07966 0.08039 0.09148 0.09788 Beta virt. eigenvalues -- 0.10109 0.10732 0.11017 0.11709 0.11819 Beta virt. eigenvalues -- 0.12585 0.12978 0.13041 0.13506 0.14035 Beta virt. eigenvalues -- 0.14327 0.14703 0.14978 0.14986 0.15429 Beta virt. eigenvalues -- 0.16065 0.16852 0.17442 0.17544 0.18052 Beta virt. eigenvalues -- 0.18111 0.18879 0.19363 0.20087 0.20196 Beta virt. eigenvalues -- 0.20771 0.21750 0.22182 0.22767 0.23192 Beta virt. eigenvalues -- 0.23391 0.23562 0.24097 0.24566 0.25185 Beta virt. eigenvalues -- 0.25474 0.25973 0.26204 0.26952 0.27008 Beta virt. eigenvalues -- 0.27629 0.28283 0.28416 0.29118 0.29756 Beta virt. eigenvalues -- 0.29807 0.29853 0.30457 0.31368 0.31848 Beta virt. eigenvalues -- 0.32289 0.32730 0.33186 0.33871 0.34263 Beta virt. eigenvalues -- 0.34378 0.35022 0.35341 0.35451 0.35901 Beta virt. eigenvalues -- 0.36745 0.37052 0.37420 0.38151 0.38380 Beta virt. eigenvalues -- 0.39085 0.39237 0.40138 0.40485 0.40585 Beta virt. eigenvalues -- 0.41097 0.41591 0.41771 0.42127 0.42697 Beta virt. eigenvalues -- 0.42832 0.43381 0.43714 0.43915 0.44203 Beta virt. eigenvalues -- 0.45118 0.45340 0.45543 0.46068 0.46660 Beta virt. eigenvalues -- 0.47530 0.47709 0.48216 0.48450 0.48725 Beta virt. eigenvalues -- 0.49071 0.49856 0.50638 0.50981 0.51338 Beta virt. eigenvalues -- 0.51467 0.52263 0.52978 0.53249 0.53591 Beta virt. eigenvalues -- 0.53827 0.54787 0.55317 0.55748 0.56594 Beta virt. eigenvalues -- 0.56667 0.57051 0.57721 0.57952 0.58883 Beta virt. eigenvalues -- 0.59208 0.60116 0.60310 0.60961 0.61454 Beta virt. eigenvalues -- 0.61816 0.62791 0.63028 0.63829 0.64494 Beta virt. eigenvalues -- 0.64681 0.66104 0.66363 0.66764 0.67102 Beta virt. eigenvalues -- 0.68124 0.68868 0.69161 0.70571 0.71185 Beta virt. eigenvalues -- 0.71671 0.71973 0.73162 0.73330 0.74016 Beta virt. eigenvalues -- 0.74827 0.74958 0.75595 0.76159 0.76897 Beta virt. eigenvalues -- 0.77148 0.77330 0.78443 0.79516 0.80054 Beta virt. eigenvalues -- 0.80423 0.81031 0.81303 0.82333 0.82829 Beta virt. eigenvalues -- 0.83648 0.84282 0.84553 0.85277 0.85918 Beta virt. eigenvalues -- 0.86374 0.86975 0.87246 0.88449 0.89024 Beta virt. eigenvalues -- 0.89405 0.90006 0.90243 0.91301 0.91713 Beta virt. eigenvalues -- 0.91968 0.92076 0.92915 0.93153 0.94166 Beta virt. eigenvalues -- 0.94342 0.94465 0.95097 0.95408 0.96384 Beta virt. eigenvalues -- 0.96854 0.97641 0.98051 0.98706 0.99065 Beta virt. eigenvalues -- 0.99617 1.00394 1.00506 1.01704 1.02116 Beta virt. eigenvalues -- 1.02489 1.03312 1.03840 1.04209 1.04671 Beta virt. eigenvalues -- 1.05067 1.05371 1.05996 1.07422 1.07577 Beta virt. eigenvalues -- 1.07961 1.08662 1.09095 1.10089 1.10653 Beta virt. eigenvalues -- 1.11405 1.11973 1.12749 1.13178 1.13453 Beta virt. eigenvalues -- 1.13979 1.14879 1.15760 1.16322 1.17352 Beta virt. eigenvalues -- 1.17899 1.18585 1.19144 1.19521 1.20252 Beta virt. eigenvalues -- 1.20861 1.21682 1.22317 1.23146 1.23320 Beta virt. eigenvalues -- 1.24187 1.25335 1.25693 1.26493 1.27633 Beta virt. eigenvalues -- 1.28580 1.28933 1.30050 1.30848 1.31899 Beta virt. eigenvalues -- 1.32217 1.32574 1.33374 1.34055 1.35461 Beta virt. eigenvalues -- 1.35649 1.36132 1.37093 1.37759 1.38020 Beta virt. eigenvalues -- 1.38782 1.40117 1.41045 1.41140 1.41589 Beta virt. eigenvalues -- 1.42076 1.42949 1.43657 1.44203 1.44788 Beta virt. eigenvalues -- 1.45174 1.45853 1.46616 1.47690 1.47960 Beta virt. eigenvalues -- 1.48655 1.49669 1.50475 1.50622 1.51899 Beta virt. eigenvalues -- 1.52386 1.52845 1.53218 1.54047 1.55172 Beta virt. eigenvalues -- 1.56088 1.56419 1.57143 1.57896 1.58269 Beta virt. eigenvalues -- 1.58616 1.58991 1.60197 1.60977 1.61992 Beta virt. eigenvalues -- 1.62331 1.63485 1.64120 1.64549 1.64851 Beta virt. eigenvalues -- 1.65252 1.66012 1.66436 1.66537 1.67776 Beta virt. eigenvalues -- 1.68568 1.68678 1.69700 1.71030 1.71327 Beta virt. eigenvalues -- 1.71843 1.72861 1.73562 1.74580 1.75661 Beta virt. eigenvalues -- 1.75841 1.76628 1.76688 1.77391 1.78290 Beta virt. eigenvalues -- 1.78728 1.79335 1.80279 1.80902 1.81364 Beta virt. eigenvalues -- 1.82620 1.82972 1.84141 1.85200 1.85904 Beta virt. eigenvalues -- 1.86790 1.87490 1.88301 1.89402 1.90075 Beta virt. eigenvalues -- 1.90299 1.91293 1.92101 1.93630 1.94728 Beta virt. eigenvalues -- 1.94779 1.95232 1.95608 1.97796 1.98924 Beta virt. eigenvalues -- 1.99740 2.00305 2.01036 2.02614 2.02936 Beta virt. eigenvalues -- 2.03767 2.05170 2.05478 2.05862 2.06039 Beta virt. eigenvalues -- 2.07726 2.08341 2.09745 2.10744 2.11622 Beta virt. eigenvalues -- 2.11829 2.12791 2.13396 2.14617 2.15967 Beta virt. eigenvalues -- 2.17322 2.18076 2.18480 2.19418 2.19848 Beta virt. eigenvalues -- 2.20778 2.21526 2.22222 2.22474 2.23413 Beta virt. eigenvalues -- 2.24159 2.24854 2.28197 2.28580 2.28976 Beta virt. eigenvalues -- 2.30496 2.30815 2.31454 2.32993 2.33537 Beta virt. eigenvalues -- 2.34121 2.35182 2.35786 2.36361 2.37517 Beta virt. eigenvalues -- 2.39639 2.40667 2.40915 2.41610 2.43487 Beta virt. eigenvalues -- 2.43952 2.45243 2.46303 2.47521 2.50319 Beta virt. eigenvalues -- 2.51811 2.52353 2.54518 2.54707 2.56049 Beta virt. eigenvalues -- 2.58684 2.60298 2.60983 2.61450 2.62259 Beta virt. eigenvalues -- 2.63926 2.65107 2.67239 2.68272 2.69747 Beta virt. eigenvalues -- 2.70409 2.71384 2.74415 2.76691 2.77850 Beta virt. eigenvalues -- 2.79384 2.79607 2.81148 2.82326 2.85370 Beta virt. eigenvalues -- 2.87511 2.88996 2.90963 2.93536 2.94873 Beta virt. eigenvalues -- 2.96411 2.97372 3.00307 3.01566 3.04474 Beta virt. eigenvalues -- 3.04859 3.06868 3.07994 3.12093 3.13246 Beta virt. eigenvalues -- 3.15441 3.17123 3.19103 3.19985 3.24009 Beta virt. eigenvalues -- 3.25011 3.26613 3.27818 3.30152 3.31614 Beta virt. eigenvalues -- 3.32576 3.33908 3.34547 3.35194 3.35610 Beta virt. eigenvalues -- 3.37854 3.39384 3.40689 3.42262 3.43223 Beta virt. eigenvalues -- 3.44391 3.46509 3.47050 3.48156 3.48967 Beta virt. eigenvalues -- 3.50901 3.51585 3.53365 3.53513 3.54146 Beta virt. eigenvalues -- 3.55951 3.56388 3.57549 3.58611 3.59270 Beta virt. eigenvalues -- 3.60275 3.62440 3.62739 3.63749 3.64269 Beta virt. eigenvalues -- 3.64953 3.66200 3.67815 3.68876 3.69114 Beta virt. eigenvalues -- 3.70920 3.71507 3.72110 3.73361 3.75884 Beta virt. eigenvalues -- 3.75957 3.76466 3.77703 3.78557 3.79515 Beta virt. eigenvalues -- 3.79882 3.80515 3.81844 3.83251 3.84659 Beta virt. eigenvalues -- 3.85550 3.87565 3.88500 3.89821 3.91365 Beta virt. eigenvalues -- 3.91510 3.94110 3.94824 3.95558 3.97177 Beta virt. eigenvalues -- 3.97619 3.99777 4.00212 4.01317 4.02429 Beta virt. eigenvalues -- 4.03606 4.05241 4.06027 4.06800 4.07181 Beta virt. eigenvalues -- 4.07976 4.08968 4.10302 4.11183 4.11885 Beta virt. eigenvalues -- 4.14286 4.14920 4.16206 4.17049 4.18274 Beta virt. eigenvalues -- 4.18766 4.20663 4.21588 4.23445 4.23956 Beta virt. eigenvalues -- 4.24036 4.24950 4.28567 4.29610 4.31618 Beta virt. eigenvalues -- 4.32536 4.33029 4.35766 4.36335 4.37555 Beta virt. eigenvalues -- 4.39300 4.39496 4.42820 4.44458 4.45647 Beta virt. eigenvalues -- 4.47570 4.49602 4.50221 4.51454 4.51948 Beta virt. eigenvalues -- 4.52417 4.54404 4.55581 4.56343 4.57121 Beta virt. eigenvalues -- 4.58556 4.60156 4.62254 4.62553 4.62908 Beta virt. eigenvalues -- 4.64418 4.64733 4.65142 4.68341 4.68915 Beta virt. eigenvalues -- 4.69242 4.71824 4.72985 4.75187 4.75736 Beta virt. eigenvalues -- 4.76259 4.78222 4.79426 4.81166 4.83563 Beta virt. eigenvalues -- 4.84166 4.85530 4.86822 4.89177 4.91233 Beta virt. eigenvalues -- 4.91837 4.92983 4.94093 4.95675 4.96566 Beta virt. eigenvalues -- 4.98292 5.01563 5.03199 5.03746 5.05057 Beta virt. eigenvalues -- 5.06161 5.07130 5.09344 5.11329 5.12148 Beta virt. eigenvalues -- 5.13049 5.13715 5.14600 5.16661 5.18079 Beta virt. eigenvalues -- 5.20008 5.20794 5.22278 5.22892 5.23615 Beta virt. eigenvalues -- 5.24958 5.26867 5.28636 5.29432 5.30531 Beta virt. eigenvalues -- 5.31572 5.31728 5.34508 5.35534 5.36923 Beta virt. eigenvalues -- 5.40528 5.42616 5.42809 5.46232 5.47289 Beta virt. eigenvalues -- 5.49241 5.52141 5.52815 5.54405 5.55899 Beta virt. eigenvalues -- 5.56646 5.60810 5.61466 5.64193 5.66329 Beta virt. eigenvalues -- 5.67821 5.71097 5.76150 5.81579 5.82427 Beta virt. eigenvalues -- 5.85255 5.86323 5.88764 5.89907 5.90618 Beta virt. eigenvalues -- 5.94504 5.96013 5.96740 5.98866 6.00331 Beta virt. eigenvalues -- 6.02792 6.05322 6.05718 6.07024 6.11773 Beta virt. eigenvalues -- 6.13685 6.15170 6.21309 6.27222 6.31488 Beta virt. eigenvalues -- 6.31955 6.33834 6.35079 6.37989 6.40906 Beta virt. eigenvalues -- 6.45405 6.48911 6.51452 6.55877 6.57305 Beta virt. eigenvalues -- 6.59646 6.61276 6.62184 6.65221 6.66664 Beta virt. eigenvalues -- 6.68910 6.69322 6.71152 6.73874 6.74898 Beta virt. eigenvalues -- 6.76377 6.77486 6.81121 6.82099 6.88249 Beta virt. eigenvalues -- 6.90929 6.91919 6.93867 6.94601 6.95938 Beta virt. eigenvalues -- 7.03847 7.04912 7.06386 7.09164 7.10114 Beta virt. eigenvalues -- 7.16404 7.20699 7.23404 7.25565 7.29314 Beta virt. eigenvalues -- 7.34721 7.37871 7.39808 7.44182 7.47606 Beta virt. eigenvalues -- 7.55002 7.60856 7.77212 7.85629 7.87960 Beta virt. eigenvalues -- 8.04174 8.23500 8.38919 8.42862 13.79830 Beta virt. eigenvalues -- 15.37640 15.80678 15.89860 17.60779 17.78818 Beta virt. eigenvalues -- 18.09700 18.18868 18.75951 19.84975 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.409418 0.381114 -0.019174 -0.058099 0.036177 -0.090811 2 C 0.381114 6.721664 0.288538 0.558103 -0.657680 -0.000957 3 H -0.019174 0.288538 0.406402 -0.033130 0.047089 0.009488 4 H -0.058099 0.558103 -0.033130 0.619289 -0.287699 0.080789 5 C 0.036177 -0.657680 0.047089 -0.287699 8.043516 -1.049473 6 C -0.090811 -0.000957 0.009488 0.080789 -1.049473 7.175727 7 H -0.032193 -0.058905 0.002929 0.006288 -0.260334 0.561246 8 H -0.010284 0.004399 0.010079 0.007542 -0.215117 0.386699 9 C 0.016032 0.001277 -0.017004 -0.009850 0.074006 -0.357431 10 H -0.001108 -0.011566 -0.013466 0.007718 0.067425 -0.110929 11 C 0.001698 -0.003238 0.002168 -0.000892 -0.001176 0.054385 12 H 0.001243 0.003526 0.000284 -0.000342 0.012818 -0.033422 13 H 0.000836 0.000669 -0.001056 -0.000193 0.008562 -0.011678 14 H -0.000065 0.001736 0.000269 0.000276 -0.003411 0.004374 15 C 0.028011 0.001883 -0.031921 -0.025895 -0.603719 -0.160595 16 H -0.005491 0.003517 0.003660 0.012085 -0.087989 0.043034 17 H 0.004547 0.014099 -0.000598 -0.007289 -0.053628 -0.090400 18 H 0.005226 -0.042043 -0.004260 -0.029771 -0.052469 -0.030491 19 O 0.000677 0.058606 -0.002102 -0.000430 -0.568988 0.175206 20 O 0.014255 0.042589 -0.000461 0.005465 -0.170487 0.091500 21 O -0.003272 0.009427 0.003558 0.001519 -0.063594 0.051367 22 O -0.000574 -0.006416 0.006254 0.000968 -0.006044 -0.013045 23 H 0.000039 -0.000340 -0.000811 -0.000068 0.005869 0.001976 7 8 9 10 11 12 1 H -0.032193 -0.010284 0.016032 -0.001108 0.001698 0.001243 2 C -0.058905 0.004399 0.001277 -0.011566 -0.003238 0.003526 3 H 0.002929 0.010079 -0.017004 -0.013466 0.002168 0.000284 4 H 0.006288 0.007542 -0.009850 0.007718 -0.000892 -0.000342 5 C -0.260334 -0.215117 0.074006 0.067425 -0.001176 0.012818 6 C 0.561246 0.386699 -0.357431 -0.110929 0.054385 -0.033422 7 H 0.543458 0.006603 -0.059421 -0.027615 0.015238 -0.015218 8 H 0.006603 0.726151 -0.039283 0.053812 -0.070545 -0.016997 9 C -0.059421 -0.039283 5.757044 0.422384 -0.410966 0.002069 10 H -0.027615 0.053812 0.422384 0.659857 -0.137525 -0.015911 11 C 0.015238 -0.070545 -0.410966 -0.137525 6.477418 0.457302 12 H -0.015218 -0.016997 0.002069 -0.015911 0.457302 0.366032 13 H -0.005137 -0.033281 -0.017310 -0.008633 0.373698 0.002837 14 H 0.001855 -0.004232 -0.049413 -0.011895 0.443224 0.012606 15 C 0.002529 -0.108838 -0.039676 -0.012694 0.000886 0.000443 16 H 0.008743 0.022586 -0.011250 0.003711 -0.004349 -0.000453 17 H -0.006640 -0.040996 0.000117 -0.002321 0.001277 0.000460 18 H -0.003495 -0.014599 0.000780 -0.001642 0.001453 0.000199 19 O 0.051312 0.033622 0.010179 0.002293 -0.007031 -0.000882 20 O -0.030840 -0.012779 -0.018931 -0.007308 0.004856 0.000160 21 O 0.007342 -0.031013 -0.061136 -0.034008 0.048007 -0.004485 22 O 0.000109 -0.008121 -0.006224 -0.035974 -0.026561 -0.001299 23 H 0.000439 -0.000562 -0.034215 0.013368 0.005801 -0.002075 13 14 15 16 17 18 1 H 0.000836 -0.000065 0.028011 -0.005491 0.004547 0.005226 2 C 0.000669 0.001736 0.001883 0.003517 0.014099 -0.042043 3 H -0.001056 0.000269 -0.031921 0.003660 -0.000598 -0.004260 4 H -0.000193 0.000276 -0.025895 0.012085 -0.007289 -0.029771 5 C 0.008562 -0.003411 -0.603719 -0.087989 -0.053628 -0.052469 6 C -0.011678 0.004374 -0.160595 0.043034 -0.090400 -0.030491 7 H -0.005137 0.001855 0.002529 0.008743 -0.006640 -0.003495 8 H -0.033281 -0.004232 -0.108838 0.022586 -0.040996 -0.014599 9 C -0.017310 -0.049413 -0.039676 -0.011250 0.000117 0.000780 10 H -0.008633 -0.011895 -0.012694 0.003711 -0.002321 -0.001642 11 C 0.373698 0.443224 0.000886 -0.004349 0.001277 0.001453 12 H 0.002837 0.012606 0.000443 -0.000453 0.000460 0.000199 13 H 0.436912 -0.024526 -0.001253 -0.000903 0.000373 0.000020 14 H -0.024526 0.372859 0.000076 -0.000177 0.000197 -0.000007 15 C -0.001253 0.000076 6.924478 0.269435 0.489779 0.514914 16 H -0.000903 -0.000177 0.269435 0.386961 -0.036790 -0.036029 17 H 0.000373 0.000197 0.489779 -0.036790 0.419616 0.038485 18 H 0.000020 -0.000007 0.514914 -0.036029 0.038485 0.423450 19 O -0.001082 -0.000575 0.023727 0.001925 0.020255 0.036206 20 O 0.000645 0.000578 0.001496 0.000454 -0.006024 -0.005853 21 O 0.025162 -0.008792 0.020594 0.013138 0.003203 -0.002074 22 O 0.002003 -0.012597 0.007295 0.002555 0.000825 0.000531 23 H 0.002209 0.003899 0.000190 0.000014 -0.000085 0.000150 19 20 21 22 23 1 H 0.000677 0.014255 -0.003272 -0.000574 0.000039 2 C 0.058606 0.042589 0.009427 -0.006416 -0.000340 3 H -0.002102 -0.000461 0.003558 0.006254 -0.000811 4 H -0.000430 0.005465 0.001519 0.000968 -0.000068 5 C -0.568988 -0.170487 -0.063594 -0.006044 0.005869 6 C 0.175206 0.091500 0.051367 -0.013045 0.001976 7 H 0.051312 -0.030840 0.007342 0.000109 0.000439 8 H 0.033622 -0.012779 -0.031013 -0.008121 -0.000562 9 C 0.010179 -0.018931 -0.061136 -0.006224 -0.034215 10 H 0.002293 -0.007308 -0.034008 -0.035974 0.013368 11 C -0.007031 0.004856 0.048007 -0.026561 0.005801 12 H -0.000882 0.000160 -0.004485 -0.001299 -0.002075 13 H -0.001082 0.000645 0.025162 0.002003 0.002209 14 H -0.000575 0.000578 -0.008792 -0.012597 0.003899 15 C 0.023727 0.001496 0.020594 0.007295 0.000190 16 H 0.001925 0.000454 0.013138 0.002555 0.000014 17 H 0.020255 -0.006024 0.003203 0.000825 -0.000085 18 H 0.036206 -0.005853 -0.002074 0.000531 0.000150 19 O 8.785591 -0.303093 0.009450 -0.000137 -0.000039 20 O -0.303093 8.816427 0.000715 -0.000067 0.000030 21 O 0.009450 0.000715 8.687062 -0.271663 0.059030 22 O -0.000137 -0.000067 -0.271663 8.576919 0.157840 23 H -0.000039 0.000030 0.059030 0.157840 0.612967 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.004474 -0.001818 -0.004639 0.003353 -0.004861 0.011216 2 C -0.001818 -0.012238 0.003395 -0.001971 0.015505 0.030640 3 H -0.004639 0.003395 0.011723 -0.006864 0.005476 -0.020375 4 H 0.003353 -0.001971 -0.006864 0.003580 -0.004153 0.007366 5 C -0.004861 0.015505 0.005476 -0.004153 -0.089719 0.044520 6 C 0.011216 0.030640 -0.020375 0.007366 0.044520 0.051613 7 H -0.002948 0.003049 0.003351 -0.001582 0.010011 -0.055239 8 H -0.000748 0.000053 0.000445 -0.000289 -0.003423 -0.038047 9 C -0.006127 -0.014004 0.012178 -0.003972 -0.004343 -0.020400 10 H 0.000387 -0.001376 -0.001303 -0.000220 -0.000766 0.011791 11 C 0.000712 0.001078 -0.000824 0.000318 -0.000191 0.010143 12 H 0.000285 0.000349 -0.000178 0.000070 -0.000524 0.001249 13 H 0.000053 -0.000038 0.000032 -0.000005 0.000779 0.001418 14 H 0.000080 -0.000013 -0.000080 0.000034 -0.000574 0.002659 15 C 0.001533 -0.004174 -0.001622 0.000846 -0.000026 0.000775 16 H 0.000347 0.001635 -0.000553 -0.000659 0.005489 -0.007478 17 H -0.000351 -0.001483 0.001069 -0.000287 -0.002528 -0.000671 18 H 0.000655 0.000963 -0.002673 0.002596 -0.008896 0.005371 19 O 0.004968 -0.008517 -0.003692 0.004101 -0.006062 -0.035277 20 O -0.008716 -0.009165 0.004474 -0.006080 0.038968 0.010624 21 O -0.000557 -0.000926 0.001127 -0.000322 0.001608 -0.002880 22 O 0.000146 0.000469 -0.000380 0.000086 -0.000268 0.000190 23 H 0.000016 0.000004 -0.000020 0.000011 -0.000048 0.000267 7 8 9 10 11 12 1 H -0.002948 -0.000748 -0.006127 0.000387 0.000712 0.000285 2 C 0.003049 0.000053 -0.014004 -0.001376 0.001078 0.000349 3 H 0.003351 0.000445 0.012178 -0.001303 -0.000824 -0.000178 4 H -0.001582 -0.000289 -0.003972 -0.000220 0.000318 0.000070 5 C 0.010011 -0.003423 -0.004343 -0.000766 -0.000191 -0.000524 6 C -0.055239 -0.038047 -0.020400 0.011791 0.010143 0.001249 7 H 0.017502 0.014139 0.023442 -0.003488 -0.005869 -0.000115 8 H 0.014139 0.020118 0.015128 -0.000655 -0.005218 -0.000037 9 C 0.023442 0.015128 0.010773 -0.007630 -0.004828 -0.001045 10 H -0.003488 -0.000655 -0.007630 0.002739 0.000651 -0.000391 11 C -0.005869 -0.005218 -0.004828 0.000651 0.003753 0.000203 12 H -0.000115 -0.000037 -0.001045 -0.000391 0.000203 0.000483 13 H -0.002880 -0.003028 -0.001581 0.001263 0.000478 0.000149 14 H -0.000444 -0.000130 -0.002599 0.000296 0.000367 -0.000771 15 C -0.002390 -0.002069 -0.002855 -0.000481 0.000897 0.000335 16 H -0.000271 0.000466 0.002258 -0.000044 -0.000328 -0.000008 17 H 0.001655 0.002014 0.001399 -0.000017 -0.000275 -0.000034 18 H -0.000663 -0.000977 -0.002886 -0.000169 0.000298 0.000046 19 O 0.010260 0.013715 0.006989 -0.000503 -0.002009 -0.000137 20 O -0.017486 -0.009045 -0.003610 0.000958 0.001645 0.000128 21 O 0.001434 0.000888 0.001901 -0.001729 -0.000524 -0.000067 22 O -0.000267 -0.000322 -0.000263 0.000579 0.000042 0.000006 23 H -0.000049 -0.000023 -0.000423 0.000141 -0.000029 -0.000003 13 14 15 16 17 18 1 H 0.000053 0.000080 0.001533 0.000347 -0.000351 0.000655 2 C -0.000038 -0.000013 -0.004174 0.001635 -0.001483 0.000963 3 H 0.000032 -0.000080 -0.001622 -0.000553 0.001069 -0.002673 4 H -0.000005 0.000034 0.000846 -0.000659 -0.000287 0.002596 5 C 0.000779 -0.000574 -0.000026 0.005489 -0.002528 -0.008896 6 C 0.001418 0.002659 0.000775 -0.007478 -0.000671 0.005371 7 H -0.002880 -0.000444 -0.002390 -0.000271 0.001655 -0.000663 8 H -0.003028 -0.000130 -0.002069 0.000466 0.002014 -0.000977 9 C -0.001581 -0.002599 -0.002855 0.002258 0.001399 -0.002886 10 H 0.001263 0.000296 -0.000481 -0.000044 -0.000017 -0.000169 11 C 0.000478 0.000367 0.000897 -0.000328 -0.000275 0.000298 12 H 0.000149 -0.000771 0.000335 -0.000008 -0.000034 0.000046 13 H 0.003235 0.000583 -0.000258 -0.000016 -0.000023 -0.000041 14 H 0.000583 0.000788 0.000011 -0.000028 -0.000009 0.000019 15 C -0.000258 0.000011 0.012361 -0.003533 -0.001161 0.004539 16 H -0.000016 -0.000028 -0.003533 -0.004797 0.004814 0.001857 17 H -0.000023 -0.000009 -0.001161 0.004814 -0.000138 -0.005686 18 H -0.000041 0.000019 0.004539 0.001857 -0.005686 0.004548 19 O -0.000250 -0.000102 0.006921 0.000715 0.000911 0.002354 20 O 0.000188 0.000085 -0.000013 -0.000025 -0.000088 -0.000425 21 O -0.000461 -0.000138 -0.000337 -0.000139 0.000013 -0.000026 22 O 0.000056 0.000160 0.000167 -0.000038 -0.000032 0.000042 23 H 0.000089 0.000005 0.000002 0.000023 -0.000014 0.000001 19 20 21 22 23 1 H 0.004968 -0.008716 -0.000557 0.000146 0.000016 2 C -0.008517 -0.009165 -0.000926 0.000469 0.000004 3 H -0.003692 0.004474 0.001127 -0.000380 -0.000020 4 H 0.004101 -0.006080 -0.000322 0.000086 0.000011 5 C -0.006062 0.038968 0.001608 -0.000268 -0.000048 6 C -0.035277 0.010624 -0.002880 0.000190 0.000267 7 H 0.010260 -0.017486 0.001434 -0.000267 -0.000049 8 H 0.013715 -0.009045 0.000888 -0.000322 -0.000023 9 C 0.006989 -0.003610 0.001901 -0.000263 -0.000423 10 H -0.000503 0.000958 -0.001729 0.000579 0.000141 11 C -0.002009 0.001645 -0.000524 0.000042 -0.000029 12 H -0.000137 0.000128 -0.000067 0.000006 -0.000003 13 H -0.000250 0.000188 -0.000461 0.000056 0.000089 14 H -0.000102 0.000085 -0.000138 0.000160 0.000005 15 C 0.006921 -0.000013 -0.000337 0.000167 0.000002 16 H 0.000715 -0.000025 -0.000139 -0.000038 0.000023 17 H 0.000911 -0.000088 0.000013 -0.000032 -0.000014 18 H 0.002354 -0.000425 -0.000026 0.000042 0.000001 19 O 0.480963 -0.176251 0.000093 -0.000029 -0.000011 20 O -0.176251 0.873234 -0.000049 0.000012 -0.000002 21 O 0.000093 -0.000049 0.001319 -0.000193 -0.000001 22 O -0.000029 0.000012 -0.000193 -0.000205 0.000023 23 H -0.000011 -0.000002 -0.000001 0.000023 0.000022 Mulliken charges and spin densities: 1 2 1 H 0.321798 -0.002540 2 C -1.310001 0.001417 3 H 0.343266 0.000067 4 H 0.153616 -0.004043 5 C 1.786345 -0.004025 6 C -0.686559 0.009476 7 H 0.291709 -0.008850 8 H 0.355155 0.002954 9 C 0.848223 -0.002498 10 H 0.202026 0.000034 11 C -1.225127 0.000489 12 H 0.231104 -0.000006 13 H 0.251127 -0.000258 14 H 0.273739 0.000199 15 C -1.301143 0.009469 16 H 0.411612 -0.000313 17 H 0.251540 -0.000923 18 H 0.201320 0.000849 19 O -0.324689 0.299150 20 O -0.423325 0.699359 21 O -0.459536 0.000034 22 O -0.366576 -0.000021 23 H 0.174375 -0.000020 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.491320 -0.005100 5 C 1.786345 -0.004025 6 C -0.039695 0.003580 9 C 1.050249 -0.002464 11 C -0.469158 0.000425 15 C -0.436671 0.009082 19 O -0.324689 0.299150 20 O -0.423325 0.699359 21 O -0.459536 0.000034 22 O -0.192201 -0.000041 APT charges: 1 1 H 0.013184 2 C -0.046892 3 H 0.027276 4 H 0.002704 5 C 0.461044 6 C -0.033572 7 H 0.022602 8 H -0.010971 9 C 0.463492 10 H -0.037127 11 C -0.023108 12 H 0.009963 13 H -0.005342 14 H -0.004421 15 C -0.026248 16 H 0.044658 17 H 0.001681 18 H -0.001963 19 O -0.315867 20 O -0.150057 21 O -0.327076 22 O -0.309156 23 H 0.245197 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.003729 5 C 0.461044 6 C -0.021941 9 C 0.426365 11 C -0.022907 15 C 0.018128 19 O -0.315867 20 O -0.150057 21 O -0.327076 22 O -0.063959 Electronic spatial extent (au): = 1758.7067 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0087 Y= -0.0466 Z= -0.4389 Tot= 3.0409 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.1919 YY= -61.8512 ZZ= -60.5177 XY= 6.6838 XZ= -3.2519 YZ= 0.3322 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0049 YY= 0.3358 ZZ= 1.6692 XY= 6.6838 XZ= -3.2519 YZ= 0.3322 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 66.5503 YYY= -0.3896 ZZZ= -1.6254 XYY= 0.4762 XXY= -14.2817 XXZ= -8.9140 XZZ= -1.9960 YZZ= 0.3280 YYZ= -0.6226 XYZ= 4.3713 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1300.9563 YYYY= -520.5196 ZZZZ= -261.4095 XXXY= -10.6377 XXXZ= -43.9852 YYYX= -16.8209 YYYZ= 3.9722 ZZZX= 1.0859 ZZZY= 0.1583 XXYY= -331.2501 XXZZ= -279.7109 YYZZ= -131.9656 XXYZ= 7.4826 YYXZ= -1.4412 ZZXY= -7.2824 N-N= 6.009447081621D+02 E-N=-2.459778556912D+03 KE= 5.340869802940D+02 Exact polarizability: 106.048 -3.034 94.221 -0.449 1.385 83.693 Approx polarizability: 103.673 -6.432 101.227 0.816 3.312 96.070 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00008 -0.35514 -0.12672 -0.11846 2 C(13) 0.00286 3.21693 1.14788 1.07305 3 H(1) -0.00044 -1.94655 -0.69458 -0.64930 4 H(1) -0.00027 -1.19111 -0.42502 -0.39731 5 C(13) -0.00940 -10.56856 -3.77112 -3.52529 6 C(13) 0.00209 2.34846 0.83799 0.78336 7 H(1) -0.00045 -2.02254 -0.72169 -0.67465 8 H(1) -0.00019 -0.86317 -0.30800 -0.28792 9 C(13) -0.00087 -0.97675 -0.34853 -0.32581 10 H(1) 0.00001 0.02400 0.00856 0.00801 11 C(13) 0.00059 0.65789 0.23475 0.21945 12 H(1) 0.00001 0.03165 0.01129 0.01056 13 H(1) -0.00001 -0.03741 -0.01335 -0.01248 14 H(1) 0.00010 0.45967 0.16402 0.15333 15 C(13) -0.00092 -1.03359 -0.36881 -0.34477 16 H(1) -0.00050 -2.22457 -0.79378 -0.74204 17 H(1) -0.00010 -0.45372 -0.16190 -0.15134 18 H(1) -0.00009 -0.42241 -0.15073 -0.14090 19 O(17) 0.03975 -24.09603 -8.59806 -8.03757 20 O(17) 0.03991 -24.19489 -8.63334 -8.07055 21 O(17) 0.00004 -0.02667 -0.00952 -0.00890 22 O(17) -0.00011 0.06622 0.02363 0.02209 23 H(1) 0.00000 0.00190 0.00068 0.00063 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000199 -0.004057 0.003859 2 Atom -0.006813 -0.008255 0.015068 3 Atom 0.001526 -0.000534 -0.000992 4 Atom -0.004655 0.003801 0.000854 5 Atom 0.008714 -0.001672 -0.007042 6 Atom 0.007879 0.007564 -0.015443 7 Atom 0.017531 -0.006952 -0.010579 8 Atom 0.005621 -0.004738 -0.000883 9 Atom 0.004957 -0.002350 -0.002606 10 Atom 0.003282 -0.001954 -0.001328 11 Atom 0.002638 -0.001064 -0.001574 12 Atom 0.002011 -0.000645 -0.001366 13 Atom 0.001769 -0.000952 -0.000817 14 Atom 0.001412 -0.000693 -0.000720 15 Atom -0.000117 0.003431 -0.003314 16 Atom 0.000705 0.001445 -0.002150 17 Atom -0.001421 0.001219 0.000202 18 Atom -0.003711 0.007743 -0.004032 19 Atom -0.388594 -0.020599 0.409193 20 Atom -0.757233 -0.010578 0.767811 21 Atom 0.002499 -0.000770 -0.001729 22 Atom 0.000973 -0.000474 -0.000499 23 Atom 0.000933 -0.000401 -0.000532 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.004552 0.009480 -0.003893 2 Atom -0.006917 0.009105 -0.005097 3 Atom -0.004001 0.002862 -0.002079 4 Atom -0.002959 0.002380 -0.007900 5 Atom -0.009353 0.001720 -0.001037 6 Atom 0.010666 -0.001704 0.000535 7 Atom 0.006153 -0.001581 0.001061 8 Atom 0.000614 -0.006049 -0.000533 9 Atom -0.000541 0.000086 -0.000006 10 Atom -0.000458 0.001782 -0.000191 11 Atom 0.001202 -0.000304 -0.000109 12 Atom 0.001338 0.000142 0.000122 13 Atom 0.000611 -0.000783 -0.000177 14 Atom 0.000258 0.000122 -0.000010 15 Atom -0.006482 -0.002951 0.002413 16 Atom -0.003483 -0.001024 0.000869 17 Atom -0.004255 -0.004012 0.005207 18 Atom -0.003446 -0.000784 0.002574 19 Atom 0.563801 -0.699391 -1.049694 20 Atom 1.042894 -1.260168 -1.849471 21 Atom -0.001473 -0.000080 0.000157 22 Atom -0.000311 -0.000016 0.000078 23 Atom -0.000389 -0.000029 0.000021 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0081 -4.319 -1.541 -1.441 0.7749 0.4099 -0.4811 1 H(1) Bbb -0.0056 -2.966 -1.058 -0.989 -0.1433 0.8554 0.4978 Bcc 0.0137 7.285 2.600 2.430 0.6156 -0.3168 0.7216 Baa -0.0147 -1.976 -0.705 -0.659 0.7186 0.6879 -0.1019 2 C(13) Bbb -0.0055 -0.735 -0.262 -0.245 -0.5913 0.6815 0.4311 Bcc 0.0202 2.711 0.967 0.904 0.3660 -0.2495 0.8965 Baa -0.0036 -1.945 -0.694 -0.649 0.6417 0.7609 -0.0960 3 H(1) Bbb -0.0027 -1.434 -0.512 -0.478 -0.2782 0.3475 0.8955 Bcc 0.0063 3.380 1.206 1.127 0.7147 -0.5479 0.4347 Baa -0.0057 -3.057 -1.091 -1.020 0.3205 0.6615 0.6780 4 H(1) Bbb -0.0055 -2.956 -1.055 -0.986 0.9184 -0.0418 -0.3934 Bcc 0.0113 6.013 2.145 2.006 -0.2319 0.7488 -0.6209 Baa -0.0072 -0.971 -0.347 -0.324 0.0930 0.3312 0.9390 5 C(13) Bbb -0.0072 -0.962 -0.343 -0.321 0.5051 0.7970 -0.3312 Bcc 0.0144 1.933 0.690 0.645 0.8580 -0.5051 0.0932 Baa -0.0157 -2.101 -0.750 -0.701 0.1038 -0.0705 0.9921 6 C(13) Bbb -0.0028 -0.369 -0.132 -0.123 -0.6931 0.7103 0.1230 Bcc 0.0184 2.470 0.881 0.824 0.7134 0.7003 -0.0249 Baa -0.0113 -6.034 -2.153 -2.013 0.1376 -0.4136 0.9000 7 H(1) Bbb -0.0077 -4.129 -1.473 -1.377 -0.1875 0.8814 0.4337 Bcc 0.0190 10.162 3.626 3.390 0.9726 0.2284 -0.0437 Baa -0.0048 -2.584 -0.922 -0.862 0.1512 0.9225 0.3552 8 H(1) Bbb -0.0044 -2.369 -0.845 -0.790 0.4933 -0.3818 0.7816 Bcc 0.0093 4.953 1.767 1.652 0.8566 0.0570 -0.5127 Baa -0.0026 -0.350 -0.125 -0.117 -0.0112 0.0015 0.9999 9 C(13) Bbb -0.0024 -0.321 -0.114 -0.107 0.0734 0.9973 -0.0007 Bcc 0.0050 0.671 0.239 0.224 0.9972 -0.0734 0.0113 Baa -0.0020 -1.073 -0.383 -0.358 -0.0574 0.9125 0.4050 10 H(1) Bbb -0.0019 -1.025 -0.366 -0.342 -0.3282 -0.4003 0.8556 Bcc 0.0039 2.098 0.749 0.700 0.9429 -0.0838 0.3225 Baa -0.0016 -0.215 -0.077 -0.072 0.0373 0.1191 0.9922 11 C(13) Bbb -0.0014 -0.190 -0.068 -0.063 -0.2896 0.9516 -0.1033 Bcc 0.0030 0.405 0.144 0.135 0.9564 0.2835 -0.0700 Baa -0.0014 -0.743 -0.265 -0.248 0.0724 -0.2855 0.9557 12 H(1) Bbb -0.0012 -0.632 -0.226 -0.211 -0.3806 0.8778 0.2910 Bcc 0.0026 1.375 0.491 0.459 0.9219 0.3848 0.0451 Baa -0.0011 -0.579 -0.206 -0.193 -0.1626 0.9726 0.1661 13 H(1) Bbb -0.0010 -0.552 -0.197 -0.184 0.2901 -0.1138 0.9502 Bcc 0.0021 1.131 0.403 0.377 0.9431 0.2027 -0.2637 Baa -0.0007 -0.400 -0.143 -0.133 -0.1219 0.6788 0.7241 14 H(1) Bbb -0.0007 -0.374 -0.133 -0.125 -0.0487 0.7246 -0.6874 Bcc 0.0015 0.774 0.276 0.258 0.9914 0.1190 0.0553 Baa -0.0056 -0.757 -0.270 -0.252 0.7451 0.3881 0.5424 15 C(13) Bbb -0.0038 -0.512 -0.183 -0.171 -0.2997 -0.5317 0.7922 Bcc 0.0095 1.269 0.453 0.423 -0.5958 0.7528 0.2799 Baa -0.0026 -1.384 -0.494 -0.462 0.6265 0.3959 0.6714 16 H(1) Bbb -0.0022 -1.194 -0.426 -0.398 -0.4141 -0.5608 0.7170 Bcc 0.0048 2.578 0.920 0.860 -0.6604 0.7272 0.1874 Baa -0.0047 -2.509 -0.895 -0.837 0.7698 -0.0080 0.6382 17 H(1) Bbb -0.0045 -2.384 -0.851 -0.795 0.4168 0.7635 -0.4933 Bcc 0.0092 4.893 1.746 1.632 -0.4833 0.6458 0.5911 Baa -0.0047 -2.509 -0.895 -0.837 0.8777 0.1489 0.4554 18 H(1) Bbb -0.0045 -2.424 -0.865 -0.808 -0.4004 -0.2942 0.8678 Bcc 0.0092 4.932 1.760 1.645 -0.2631 0.9441 0.1986 Baa -0.8774 63.490 22.655 21.178 0.0476 0.7611 0.6469 19 O(17) Bbb -0.7823 56.608 20.199 18.882 0.9146 -0.2936 0.2781 Bcc 1.6597 -120.098 -42.854 -40.060 -0.4016 -0.5783 0.7101 Baa -1.5161 109.707 39.146 36.594 -0.2879 0.8157 0.5017 20 O(17) Bbb -1.4676 106.196 37.893 35.423 0.8698 0.0036 0.4933 Bcc 2.9838 -215.903 -77.040 -72.017 -0.4006 -0.5784 0.7106 Baa -0.0018 0.128 0.046 0.043 -0.0704 -0.2560 0.9641 21 O(17) Bbb -0.0013 0.094 0.034 0.031 0.3532 0.8975 0.2641 Bcc 0.0031 -0.222 -0.079 -0.074 0.9329 -0.3591 -0.0272 Baa -0.0006 0.043 0.015 0.014 0.1483 0.7780 -0.6105 22 O(17) Bbb -0.0004 0.032 0.011 0.011 0.1396 0.5946 0.7918 Bcc 0.0010 -0.075 -0.027 -0.025 0.9790 -0.2027 -0.0204 Baa -0.0005 -0.287 -0.102 -0.096 -0.0791 -0.3675 0.9266 23 H(1) Bbb -0.0005 -0.268 -0.095 -0.089 0.2496 0.8927 0.3753 Bcc 0.0010 0.554 0.198 0.185 0.9651 -0.2610 -0.0211 --------------------------------------------------------------------------------- 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 --- -2.3756 -0.0002 0.0009 0.0012 3.9141 5.6798 Low frequencies --- 40.6560 100.9330 107.9276 Diagonal vibrational polarizability: 17.2678248 50.3666052 52.8987795 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 40.5601 100.9266 107.9271 Red. masses -- 4.3448 5.0884 3.9541 Frc consts -- 0.0042 0.0305 0.0271 IR Inten -- 2.4743 4.4246 2.9341 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 0.16 0.03 -0.07 0.09 0.02 0.23 0.08 -0.03 2 6 -0.13 0.11 0.10 0.02 0.09 0.03 0.11 0.05 0.00 3 1 -0.16 0.10 0.21 0.05 0.16 0.08 0.08 -0.02 -0.04 4 1 -0.16 0.15 0.09 0.06 0.03 0.00 0.07 0.13 0.09 5 6 -0.02 0.00 0.07 0.07 0.08 0.03 0.02 -0.02 -0.02 6 6 0.00 -0.01 0.09 0.00 0.16 0.09 0.01 -0.04 -0.13 7 1 0.03 -0.02 0.12 0.01 0.11 0.23 -0.01 -0.01 -0.23 8 1 -0.01 0.01 0.09 -0.09 0.29 0.09 0.03 -0.15 -0.14 9 6 0.02 -0.06 0.05 0.04 0.07 -0.03 -0.02 0.00 -0.08 10 1 0.04 -0.21 0.04 0.12 0.06 -0.02 -0.07 -0.14 -0.10 11 6 -0.02 0.02 0.20 0.12 0.00 -0.09 -0.06 0.11 0.14 12 1 -0.03 -0.05 0.35 0.24 0.04 -0.06 -0.08 0.02 0.34 13 1 -0.06 0.18 0.21 0.06 -0.02 -0.09 -0.07 0.34 0.16 14 1 -0.01 -0.02 0.15 0.14 -0.10 -0.16 -0.05 0.05 0.10 15 6 0.05 -0.06 0.17 0.21 0.07 0.04 -0.04 -0.07 0.05 16 1 0.02 -0.07 0.30 0.19 0.08 0.17 0.00 -0.02 -0.04 17 1 0.16 -0.14 0.14 0.35 0.06 0.03 -0.18 -0.13 0.04 18 1 0.01 -0.03 0.14 0.18 0.07 -0.06 0.02 -0.09 0.18 19 8 0.01 -0.02 -0.07 0.05 -0.04 -0.07 0.00 -0.03 0.06 20 8 -0.04 0.03 -0.17 -0.19 -0.19 0.05 0.07 0.03 0.01 21 8 0.03 0.02 -0.13 -0.08 0.04 -0.07 0.10 0.10 -0.20 22 8 0.09 -0.04 -0.24 -0.20 -0.19 0.02 -0.18 -0.13 0.13 23 1 0.05 0.07 -0.26 -0.11 -0.25 0.10 0.06 0.00 0.41 4 5 6 A A A Frequencies -- 135.3060 185.1520 218.9234 Red. masses -- 5.4594 2.8339 1.2957 Frc consts -- 0.0589 0.0572 0.0366 IR Inten -- 0.5840 2.0409 1.2523 Atom AN X Y Z X Y Z X Y Z 1 1 0.13 0.23 -0.10 0.30 0.11 -0.05 -0.09 0.00 -0.03 2 6 -0.07 0.17 -0.04 0.17 0.08 -0.02 0.01 0.00 -0.02 3 1 -0.18 0.00 -0.03 0.15 0.02 -0.10 0.04 0.08 0.01 4 1 -0.21 0.37 0.04 0.14 0.16 0.09 0.05 -0.07 -0.04 5 6 -0.03 0.04 -0.07 0.03 0.02 -0.04 0.02 -0.01 -0.02 6 6 0.07 -0.06 -0.14 0.00 0.04 -0.11 0.00 -0.01 -0.04 7 1 0.10 0.00 -0.27 -0.05 0.06 -0.22 -0.03 -0.01 -0.07 8 1 0.14 -0.19 -0.14 0.10 -0.07 -0.11 0.03 -0.04 -0.04 9 6 0.03 -0.06 -0.03 -0.07 0.04 0.04 -0.02 0.02 0.00 10 1 -0.06 -0.07 -0.04 -0.18 0.07 0.03 -0.05 0.04 0.00 11 6 0.04 -0.03 0.07 0.08 -0.05 0.14 -0.01 0.02 0.02 12 1 -0.01 -0.05 0.05 0.02 0.00 -0.03 -0.06 0.03 -0.05 13 1 0.13 -0.01 0.07 0.34 -0.13 0.15 0.08 -0.02 0.02 14 1 0.00 -0.02 0.15 -0.03 -0.06 0.40 -0.04 0.06 0.11 15 6 -0.11 -0.03 0.04 0.01 -0.01 0.00 -0.01 -0.05 0.02 16 1 -0.06 0.03 -0.05 0.08 0.09 -0.14 -0.24 -0.36 0.44 17 1 -0.26 -0.13 0.02 -0.19 -0.06 0.00 0.52 -0.08 -0.03 18 1 -0.04 -0.05 0.21 0.12 -0.08 0.16 -0.34 0.23 -0.28 19 8 0.04 0.15 -0.16 -0.02 -0.08 0.04 0.03 0.02 -0.02 20 8 -0.18 -0.20 0.27 -0.01 -0.02 -0.04 0.06 -0.02 0.06 21 8 0.10 -0.04 0.00 -0.16 -0.02 0.10 -0.05 0.01 0.01 22 8 0.12 0.05 0.02 -0.03 0.02 -0.10 -0.03 0.01 -0.02 23 1 0.11 0.07 0.02 -0.15 -0.06 -0.25 -0.05 -0.01 -0.04 7 8 9 A A A Frequencies -- 228.0237 245.8373 270.6663 Red. masses -- 1.0758 3.1471 1.2008 Frc consts -- 0.0330 0.1121 0.0518 IR Inten -- 38.1354 0.7939 74.0204 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 -0.01 0.01 0.07 -0.02 0.00 0.11 0.04 -0.02 2 6 -0.02 -0.01 0.01 -0.09 -0.02 0.00 0.05 0.03 -0.01 3 1 -0.02 -0.01 0.02 -0.21 -0.22 0.02 0.04 -0.01 -0.04 4 1 -0.02 -0.01 -0.01 -0.24 0.15 -0.04 0.03 0.07 0.04 5 6 0.00 0.00 0.01 0.03 -0.04 -0.01 0.01 0.01 -0.01 6 6 -0.01 0.00 0.02 0.00 -0.02 0.02 0.01 0.00 -0.01 7 1 0.00 -0.01 0.05 -0.06 -0.03 -0.03 0.00 0.01 -0.04 8 1 -0.03 0.03 0.02 0.04 -0.05 0.02 0.04 -0.02 -0.01 9 6 0.00 -0.01 0.00 -0.04 0.05 0.05 -0.01 -0.01 0.03 10 1 0.01 -0.02 0.00 -0.03 0.09 0.05 -0.01 0.03 0.03 11 6 0.00 -0.01 -0.01 -0.11 0.07 -0.04 -0.03 -0.01 -0.02 12 1 -0.23 0.06 -0.42 -0.14 0.06 -0.06 0.12 -0.05 0.24 13 1 0.36 -0.31 -0.01 -0.19 0.03 -0.05 -0.29 0.17 -0.02 14 1 -0.12 0.23 0.36 -0.07 0.15 -0.11 0.07 -0.10 -0.28 15 6 0.01 0.01 0.00 0.10 -0.07 0.04 0.00 0.01 -0.01 16 1 0.03 0.04 -0.02 0.27 0.19 -0.18 -0.03 -0.04 0.03 17 1 -0.02 0.01 0.01 -0.25 -0.15 0.05 0.06 0.02 -0.02 18 1 0.04 -0.02 0.01 0.35 -0.28 0.29 -0.05 0.05 -0.06 19 8 0.00 0.00 0.01 0.12 0.08 -0.11 0.00 0.00 0.00 20 8 0.00 0.01 0.00 0.19 -0.02 0.08 -0.01 -0.01 -0.01 21 8 0.02 0.01 -0.03 -0.11 0.02 0.06 -0.02 -0.03 0.06 22 8 -0.01 -0.04 -0.01 -0.07 -0.05 -0.06 0.01 -0.05 -0.03 23 1 0.08 0.53 0.20 -0.12 -0.01 -0.10 0.07 0.78 0.21 10 11 12 A A A Frequencies -- 286.8311 292.0009 309.9838 Red. masses -- 1.1620 2.7831 2.4730 Frc consts -- 0.0563 0.1398 0.1400 IR Inten -- 2.7309 0.1329 2.3296 Atom AN X Y Z X Y Z X Y Z 1 1 0.59 -0.01 0.06 -0.19 -0.06 0.01 0.03 -0.19 0.09 2 6 0.05 -0.02 0.01 0.08 -0.04 0.01 -0.05 -0.13 0.00 3 1 -0.16 -0.46 -0.17 0.24 0.24 0.01 -0.10 -0.25 -0.05 4 1 -0.23 0.39 0.13 0.27 -0.30 0.00 -0.12 -0.07 -0.08 5 6 0.01 0.00 0.01 0.03 -0.02 0.02 0.00 -0.03 0.02 6 6 0.00 0.01 0.05 0.06 -0.03 0.04 -0.01 0.03 0.02 7 1 0.00 -0.02 0.12 0.00 -0.02 -0.04 -0.06 0.01 0.04 8 1 -0.02 0.08 0.05 0.13 -0.08 0.04 -0.06 0.05 0.02 9 6 0.01 0.00 0.02 0.07 0.09 0.08 0.01 0.08 -0.02 10 1 0.04 -0.01 0.02 0.11 0.14 0.09 0.01 0.06 -0.02 11 6 -0.03 0.02 -0.02 -0.01 0.14 -0.02 0.21 -0.05 0.01 12 1 -0.09 0.02 -0.09 -0.11 0.13 -0.12 0.47 0.03 0.09 13 1 -0.01 -0.05 -0.02 -0.02 0.04 -0.03 0.19 0.00 0.01 14 1 -0.03 0.09 0.01 0.00 0.27 -0.01 0.20 -0.32 -0.04 15 6 -0.04 0.01 0.00 -0.19 -0.03 0.01 -0.11 -0.08 0.07 16 1 -0.11 -0.11 0.07 -0.21 -0.13 -0.17 -0.11 -0.11 0.00 17 1 0.08 0.03 -0.01 -0.37 -0.02 0.02 -0.23 -0.17 0.06 18 1 -0.14 0.10 -0.08 -0.22 0.05 0.16 -0.11 -0.03 0.23 19 8 0.02 0.00 -0.02 0.05 0.03 -0.06 0.03 0.01 -0.04 20 8 -0.03 -0.01 -0.04 -0.08 -0.02 -0.06 0.01 -0.01 -0.02 21 8 0.01 0.01 0.00 0.00 0.06 0.08 -0.03 0.08 -0.04 22 8 0.00 -0.01 0.01 0.03 -0.15 -0.05 -0.06 0.09 0.00 23 1 -0.01 -0.14 -0.03 -0.02 -0.18 -0.10 0.00 0.34 0.11 13 14 15 A A A Frequencies -- 346.0855 366.6220 414.4971 Red. masses -- 2.8881 2.5725 2.7236 Frc consts -- 0.2038 0.2037 0.2757 IR Inten -- 2.0957 2.6705 0.8561 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 -0.03 0.03 -0.10 0.35 -0.20 -0.05 -0.08 0.20 2 6 0.18 0.00 0.00 -0.05 0.18 0.05 -0.02 -0.06 0.17 3 1 0.35 0.23 -0.11 -0.07 0.24 0.27 -0.05 -0.09 0.21 4 1 0.39 -0.24 0.10 -0.08 0.25 0.16 -0.05 -0.05 0.07 5 6 0.01 0.01 0.01 0.03 -0.07 -0.01 0.06 -0.01 0.15 6 6 -0.05 0.04 0.10 -0.01 0.01 0.09 0.05 -0.10 -0.07 7 1 -0.01 -0.05 0.38 -0.06 -0.08 0.27 0.06 0.04 -0.42 8 1 -0.18 0.30 0.11 -0.07 0.20 0.10 0.11 -0.47 -0.10 9 6 -0.05 -0.11 -0.03 0.01 0.00 0.02 -0.02 -0.02 -0.03 10 1 0.01 -0.16 -0.03 0.06 -0.02 0.02 -0.05 -0.03 -0.03 11 6 -0.09 -0.09 0.03 0.03 -0.02 0.00 -0.02 -0.02 0.01 12 1 -0.16 -0.12 0.03 0.06 0.00 -0.01 -0.05 -0.04 0.01 13 1 -0.08 -0.06 0.03 0.02 -0.04 0.00 0.00 0.00 0.01 14 1 -0.10 -0.03 0.05 0.03 -0.04 -0.01 -0.03 -0.01 0.03 15 6 -0.03 -0.02 0.05 -0.12 0.00 -0.14 0.00 0.14 -0.05 16 1 -0.02 -0.02 -0.02 -0.16 -0.15 -0.33 -0.04 0.03 -0.19 17 1 -0.14 -0.08 0.04 -0.21 0.19 -0.08 0.00 0.43 0.03 18 1 -0.01 -0.01 0.17 -0.19 0.08 -0.17 -0.07 0.15 -0.23 19 8 0.10 0.10 -0.13 0.04 -0.11 0.01 0.15 0.02 -0.01 20 8 0.00 0.00 -0.02 0.13 -0.09 0.00 -0.05 -0.03 -0.05 21 8 -0.03 -0.08 -0.07 -0.01 0.02 -0.02 -0.05 -0.01 -0.04 22 8 -0.04 0.12 0.04 -0.03 0.04 0.01 -0.07 0.07 -0.01 23 1 -0.02 0.06 0.05 -0.01 0.03 0.03 -0.06 0.06 0.01 16 17 18 A A A Frequencies -- 465.2055 507.5428 540.0167 Red. masses -- 2.6945 2.7064 4.5580 Frc consts -- 0.3436 0.4108 0.7831 IR Inten -- 7.0965 0.0752 15.4043 Atom AN X Y Z X Y Z X Y Z 1 1 0.13 0.10 -0.07 -0.15 -0.10 0.02 -0.07 0.16 -0.27 2 6 0.07 0.04 0.02 -0.03 0.00 -0.11 -0.01 0.03 -0.08 3 1 0.14 0.12 -0.06 -0.09 -0.06 -0.04 -0.10 0.02 0.20 4 1 0.15 0.01 0.23 -0.08 -0.02 -0.37 -0.12 0.16 -0.10 5 6 -0.07 -0.06 0.00 0.08 0.14 -0.05 0.14 -0.10 -0.07 6 6 -0.02 -0.11 0.05 0.10 0.09 -0.01 0.18 -0.09 0.08 7 1 -0.09 -0.05 -0.19 0.13 0.15 -0.15 0.09 -0.14 0.09 8 1 0.19 -0.28 0.05 0.31 -0.01 -0.01 0.29 -0.02 0.09 9 6 -0.06 0.02 0.18 -0.02 -0.06 0.14 0.14 -0.06 0.05 10 1 -0.01 -0.05 0.17 -0.02 -0.16 0.12 0.27 -0.11 0.06 11 6 -0.01 -0.13 -0.02 -0.10 -0.11 -0.01 0.03 0.05 -0.01 12 1 0.26 0.06 -0.20 -0.08 -0.04 -0.15 -0.17 -0.04 0.01 13 1 -0.13 -0.44 -0.06 -0.29 -0.33 -0.05 -0.06 0.08 -0.01 14 1 0.03 -0.27 -0.15 -0.03 0.00 -0.17 0.08 0.29 -0.06 15 6 0.05 -0.04 -0.05 -0.05 0.07 0.09 0.06 -0.17 -0.09 16 1 0.09 0.06 0.01 -0.11 -0.05 0.07 0.06 -0.17 -0.08 17 1 0.15 0.02 -0.05 -0.16 -0.09 0.05 0.03 -0.25 -0.11 18 1 0.09 -0.14 -0.19 -0.12 0.22 0.30 0.08 -0.17 -0.01 19 8 -0.05 0.06 -0.05 0.04 -0.09 0.07 -0.01 0.07 0.13 20 8 -0.02 0.04 0.02 0.02 -0.05 -0.02 -0.17 0.12 0.01 21 8 0.05 0.18 -0.05 0.02 0.05 -0.05 -0.10 -0.05 -0.04 22 8 -0.02 0.00 -0.02 -0.03 0.03 0.00 -0.14 0.13 -0.01 23 1 0.02 -0.08 0.01 0.00 -0.04 0.02 -0.10 0.10 0.02 19 20 21 A A A Frequencies -- 605.4124 767.8500 812.7667 Red. masses -- 3.3256 3.8030 3.4644 Frc consts -- 0.7182 1.3211 1.3484 IR Inten -- 2.5008 1.3171 8.8909 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 -0.05 0.08 -0.04 -0.11 0.31 -0.07 0.01 -0.09 2 6 0.00 0.01 -0.02 0.02 -0.06 0.25 0.05 0.00 -0.06 3 1 0.13 0.06 -0.34 -0.03 -0.11 0.34 -0.06 -0.08 0.19 4 1 0.14 -0.10 0.18 -0.01 -0.06 0.13 -0.06 0.07 -0.28 5 6 -0.18 0.05 0.00 0.10 0.00 0.00 0.22 -0.07 0.02 6 6 0.09 -0.07 0.09 0.06 0.23 -0.09 0.04 -0.17 0.00 7 1 0.16 0.07 -0.20 0.08 0.27 -0.16 0.00 -0.31 0.32 8 1 0.28 -0.30 0.08 0.19 0.16 -0.09 -0.16 0.11 0.01 9 6 0.15 -0.05 0.05 0.03 -0.01 0.05 0.00 -0.01 -0.06 10 1 0.34 -0.08 0.06 -0.06 -0.10 0.03 -0.07 0.11 -0.05 11 6 0.08 0.08 -0.01 -0.01 -0.03 0.02 -0.03 -0.04 -0.01 12 1 -0.11 -0.01 0.01 -0.12 -0.04 -0.06 0.00 -0.06 0.07 13 1 0.03 0.14 -0.01 -0.20 -0.13 0.00 0.09 0.06 0.01 14 1 0.11 0.30 -0.03 0.07 0.18 -0.12 -0.08 -0.15 0.09 15 6 -0.02 0.10 0.06 0.03 -0.12 -0.09 0.05 0.14 0.12 16 1 0.02 0.21 0.14 -0.05 -0.32 -0.24 -0.05 -0.13 -0.13 17 1 0.05 0.08 0.05 -0.09 -0.10 -0.07 -0.12 0.31 0.19 18 1 0.04 0.00 -0.01 -0.07 0.01 -0.01 -0.11 0.34 0.18 19 8 -0.15 -0.07 -0.10 -0.21 0.03 -0.12 -0.21 0.03 -0.09 20 8 0.12 -0.07 0.01 0.04 0.01 0.03 0.03 0.00 0.02 21 8 -0.06 -0.06 -0.03 0.00 -0.03 -0.03 0.00 0.07 0.05 22 8 -0.08 0.08 0.00 0.01 0.00 0.01 -0.03 0.00 -0.02 23 1 -0.05 0.06 0.02 0.02 -0.01 0.01 -0.03 0.01 -0.02 22 23 24 A A A Frequencies -- 857.2871 907.5595 953.9851 Red. masses -- 2.5226 1.6349 1.4948 Frc consts -- 1.0923 0.7934 0.8015 IR Inten -- 1.8415 1.5734 3.4566 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 -0.07 0.17 0.05 -0.01 0.02 -0.04 0.13 -0.24 2 6 -0.02 -0.01 0.09 -0.02 0.01 -0.02 0.03 -0.09 0.07 3 1 0.02 0.00 -0.04 0.02 0.03 -0.14 -0.01 0.01 0.40 4 1 0.03 -0.07 0.13 0.02 -0.02 0.03 -0.07 0.09 0.22 5 6 -0.10 0.04 -0.04 0.01 0.03 0.03 0.00 0.00 -0.09 6 6 0.14 -0.04 -0.11 0.02 0.05 0.12 0.05 -0.02 0.03 7 1 0.34 -0.14 0.40 0.07 0.20 -0.24 0.06 -0.01 0.02 8 1 -0.10 0.46 -0.09 0.15 -0.30 0.10 0.18 0.03 0.04 9 6 0.09 -0.06 -0.07 0.02 0.04 -0.08 -0.04 0.03 -0.01 10 1 -0.14 0.12 -0.06 0.26 0.22 -0.05 0.06 0.04 0.00 11 6 -0.03 -0.10 0.00 -0.08 -0.11 -0.05 -0.05 0.03 -0.02 12 1 -0.21 -0.23 0.11 -0.17 -0.27 0.25 0.17 0.11 0.01 13 1 -0.05 0.04 0.01 0.25 0.28 0.01 0.16 0.04 0.00 14 1 -0.03 0.04 0.03 -0.24 -0.26 0.29 -0.13 -0.27 0.11 15 6 -0.04 -0.01 -0.02 0.03 -0.05 -0.04 -0.04 0.09 -0.04 16 1 0.05 0.21 0.14 -0.03 -0.18 -0.10 -0.02 0.24 0.34 17 1 0.10 -0.07 -0.05 -0.06 -0.07 -0.04 0.06 -0.39 -0.17 18 1 0.08 -0.19 -0.11 -0.04 0.05 0.04 0.07 0.07 0.27 19 8 0.03 -0.02 0.02 -0.01 0.00 0.00 -0.01 0.00 -0.01 20 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 21 8 0.02 0.15 0.10 0.01 0.05 0.02 -0.01 -0.03 -0.02 22 8 -0.07 0.01 -0.04 0.01 -0.01 0.00 0.01 0.00 0.01 23 1 -0.07 0.01 -0.04 0.00 0.00 0.00 0.01 0.00 0.01 25 26 27 A A A Frequencies -- 959.6993 1008.5238 1024.8652 Red. masses -- 1.6140 2.2285 2.5024 Frc consts -- 0.8758 1.3355 1.5486 IR Inten -- 2.0670 3.5116 3.0271 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.19 0.41 -0.06 -0.13 0.32 0.17 0.17 -0.35 2 6 -0.02 0.08 0.03 0.02 0.05 0.07 -0.08 -0.07 -0.05 3 1 -0.01 -0.06 -0.26 -0.04 -0.08 0.03 0.11 0.19 -0.18 4 1 0.06 -0.10 -0.19 0.00 -0.02 -0.20 0.05 -0.04 0.51 5 6 -0.01 0.07 0.00 0.01 0.11 -0.04 -0.01 -0.05 0.03 6 6 0.10 -0.07 0.02 -0.14 -0.09 0.03 0.04 0.07 -0.01 7 1 0.21 -0.07 0.17 -0.05 -0.03 -0.04 0.17 0.14 -0.04 8 1 0.13 0.13 0.04 -0.23 -0.22 0.02 -0.06 -0.01 -0.02 9 6 -0.08 0.01 0.00 0.00 -0.09 0.01 -0.02 -0.01 -0.03 10 1 -0.05 -0.01 -0.01 0.00 -0.06 0.02 -0.13 -0.01 -0.03 11 6 -0.06 0.09 -0.01 0.06 0.03 -0.01 -0.04 0.04 0.03 12 1 0.37 0.31 -0.08 -0.03 -0.01 -0.01 0.19 0.19 -0.10 13 1 0.18 -0.07 -0.01 0.01 0.08 -0.01 -0.03 -0.17 0.01 14 1 -0.15 -0.39 0.07 0.10 0.17 -0.05 -0.02 -0.13 -0.05 15 6 0.02 -0.06 -0.02 0.06 0.02 -0.11 0.06 0.00 0.03 16 1 0.01 -0.11 -0.14 -0.08 -0.22 0.04 -0.04 -0.22 -0.15 17 1 -0.02 0.04 0.00 -0.11 -0.48 -0.23 -0.12 0.10 0.07 18 1 -0.02 -0.05 -0.10 -0.05 0.30 0.36 -0.09 0.18 0.08 19 8 -0.01 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 21 8 0.00 -0.05 -0.02 0.08 0.02 0.07 0.17 -0.07 0.10 22 8 0.00 0.00 0.00 -0.08 0.02 -0.05 -0.14 0.04 -0.10 23 1 0.01 0.01 0.01 -0.03 -0.03 -0.01 -0.01 -0.06 0.03 28 29 30 A A A Frequencies -- 1032.1897 1088.6666 1114.6255 Red. masses -- 1.8793 1.8479 2.0013 Frc consts -- 1.1797 1.2904 1.4650 IR Inten -- 2.0079 7.8504 6.2541 Atom AN X Y Z X Y Z X Y Z 1 1 -0.18 -0.06 0.10 0.14 -0.09 0.25 0.02 -0.03 0.07 2 6 0.09 0.03 0.00 -0.09 0.03 0.05 0.00 0.04 -0.02 3 1 -0.10 -0.16 0.28 0.05 0.06 -0.35 0.00 -0.01 -0.10 4 1 -0.09 0.10 -0.46 0.10 -0.16 0.21 0.01 -0.01 -0.12 5 6 0.00 -0.01 0.00 0.05 -0.03 -0.07 0.05 0.01 0.07 6 6 -0.04 0.04 0.01 0.00 -0.04 -0.06 0.04 -0.02 0.07 7 1 -0.20 0.01 -0.08 -0.50 -0.30 0.08 0.02 0.02 -0.05 8 1 0.14 0.02 0.02 0.13 0.23 -0.03 -0.33 -0.25 0.03 9 6 0.00 0.03 0.03 0.02 0.16 0.07 0.07 0.14 -0.13 10 1 0.17 0.06 0.05 0.20 0.19 0.08 -0.12 0.06 -0.15 11 6 -0.02 -0.01 -0.02 -0.01 -0.07 0.00 -0.04 -0.04 0.13 12 1 -0.01 -0.04 0.07 -0.17 -0.18 0.09 -0.02 0.08 -0.17 13 1 0.09 0.10 0.00 -0.05 0.05 0.01 -0.38 -0.47 0.07 14 1 -0.07 -0.07 0.09 -0.03 0.04 0.07 0.08 -0.01 -0.18 15 6 -0.09 -0.03 0.03 0.01 0.05 0.00 -0.06 0.01 -0.06 16 1 0.08 0.31 0.10 -0.01 0.02 0.05 0.00 0.18 0.20 17 1 0.18 0.16 0.06 -0.02 -0.05 -0.02 0.11 -0.26 -0.15 18 1 0.10 -0.35 -0.29 -0.02 0.13 0.13 0.10 -0.14 0.05 19 8 -0.01 0.01 -0.01 0.01 0.00 0.02 -0.03 0.01 -0.01 20 8 0.01 -0.01 0.00 -0.01 0.00 0.00 0.01 -0.02 -0.01 21 8 0.13 -0.07 0.05 0.03 -0.08 -0.04 0.00 -0.03 0.01 22 8 -0.10 0.03 -0.07 -0.02 0.01 -0.01 0.00 0.00 0.00 23 1 0.02 -0.05 0.04 0.07 -0.04 0.07 0.01 0.02 0.01 31 32 33 A A A Frequencies -- 1160.7036 1176.6199 1233.8790 Red. masses -- 1.9740 2.3003 2.1705 Frc consts -- 1.5669 1.8763 1.9470 IR Inten -- 2.3294 64.2231 10.7943 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 0.00 -0.02 0.21 -0.04 0.14 -0.01 0.08 -0.19 2 6 0.03 -0.02 0.02 -0.09 0.04 0.00 0.01 -0.02 -0.05 3 1 -0.02 -0.04 0.15 0.05 0.09 -0.36 0.03 0.05 -0.02 4 1 -0.05 0.06 -0.07 0.13 -0.19 0.17 -0.05 0.06 -0.04 5 6 -0.07 0.01 -0.04 0.19 -0.07 0.02 0.00 0.05 0.18 6 6 -0.09 0.00 -0.08 -0.06 0.07 -0.03 0.00 -0.01 -0.11 7 1 -0.14 -0.04 -0.04 -0.20 0.03 -0.08 0.33 0.05 0.12 8 1 -0.12 0.09 -0.08 -0.05 -0.09 -0.04 -0.62 0.02 -0.14 9 6 0.21 0.00 -0.01 0.05 -0.16 0.01 0.05 0.04 0.18 10 1 0.63 -0.12 0.00 0.20 -0.29 0.01 0.04 0.21 0.20 11 6 -0.11 0.01 0.06 -0.03 0.06 -0.03 -0.03 0.00 -0.06 12 1 0.21 0.19 -0.05 0.20 0.14 0.00 0.04 -0.06 0.15 13 1 0.00 -0.32 0.04 0.20 0.04 -0.02 0.15 0.13 -0.03 14 1 -0.12 -0.35 0.00 -0.07 -0.17 0.03 -0.13 -0.08 0.17 15 6 0.05 0.00 0.03 -0.09 0.03 -0.02 -0.01 -0.01 -0.06 16 1 -0.01 -0.16 -0.12 0.02 0.30 0.22 -0.04 -0.06 0.05 17 1 -0.10 0.10 0.06 0.21 -0.11 -0.08 0.02 -0.24 -0.12 18 1 -0.07 0.13 0.00 0.14 -0.22 0.01 0.07 -0.08 0.03 19 8 0.03 -0.01 0.00 -0.03 0.04 0.02 -0.03 0.03 0.00 20 8 -0.01 0.02 0.01 0.01 -0.04 -0.02 0.02 -0.04 -0.02 21 8 -0.04 0.01 0.02 -0.02 0.06 0.04 -0.01 -0.04 -0.05 22 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.01 0.00 23 1 -0.02 0.03 -0.01 -0.07 0.03 -0.07 0.10 -0.04 0.10 34 35 36 A A A Frequencies -- 1276.5088 1285.4682 1337.2002 Red. masses -- 4.0492 4.0109 1.7139 Frc consts -- 3.8874 3.9050 1.8057 IR Inten -- 6.7279 15.7315 5.8439 Atom AN X Y Z X Y Z X Y Z 1 1 0.10 0.05 -0.15 -0.13 -0.03 0.08 0.05 0.11 -0.22 2 6 -0.03 -0.11 0.02 0.04 0.06 -0.01 -0.01 -0.05 -0.01 3 1 0.08 0.19 0.24 -0.08 -0.16 -0.08 0.11 0.14 -0.08 4 1 -0.05 0.06 0.42 0.00 0.00 -0.31 -0.10 0.07 -0.05 5 6 0.08 0.29 -0.14 -0.14 -0.20 0.09 0.03 0.10 0.15 6 6 -0.05 -0.09 0.04 0.00 0.04 -0.03 -0.02 -0.05 -0.05 7 1 -0.07 -0.08 0.01 0.13 0.07 0.03 -0.04 -0.11 0.10 8 1 -0.15 -0.12 0.03 0.52 0.26 0.02 0.43 0.26 0.01 9 6 0.00 0.02 -0.01 -0.02 0.01 -0.04 -0.11 0.01 -0.05 10 1 0.04 0.07 -0.01 0.14 -0.06 -0.04 0.60 -0.17 -0.03 11 6 0.01 0.00 0.02 0.00 -0.01 0.02 0.03 -0.02 0.04 12 1 -0.04 -0.01 -0.02 -0.01 0.01 -0.05 -0.06 0.02 -0.12 13 1 -0.06 -0.04 0.01 -0.03 -0.02 0.01 -0.09 0.03 0.03 14 1 0.03 0.02 -0.02 0.03 0.03 -0.05 0.09 0.10 -0.08 15 6 -0.02 -0.10 0.07 0.07 0.05 -0.04 -0.01 -0.01 -0.03 16 1 0.10 0.01 -0.33 -0.08 -0.19 0.12 -0.05 -0.09 -0.03 17 1 0.10 0.21 0.12 -0.17 -0.13 -0.06 0.05 -0.16 -0.08 18 1 -0.05 -0.21 -0.38 -0.01 0.22 0.24 0.09 -0.13 -0.04 19 8 -0.06 0.17 0.12 -0.04 0.23 0.14 -0.01 -0.03 -0.03 20 8 0.06 -0.18 -0.11 0.05 -0.20 -0.14 0.00 0.02 0.02 21 8 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.02 0.02 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 23 1 0.01 0.00 0.01 -0.02 0.01 -0.02 -0.11 0.04 -0.10 37 38 39 A A A Frequencies -- 1348.7080 1384.1789 1402.0299 Red. masses -- 1.3194 1.2229 1.1545 Frc consts -- 1.4141 1.3804 1.3371 IR Inten -- 10.7225 37.8882 21.7814 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 -0.03 0.08 0.01 0.05 -0.07 0.00 -0.02 0.03 2 6 -0.02 0.01 0.02 0.00 -0.02 0.01 0.00 0.00 0.00 3 1 -0.01 0.00 -0.03 0.07 0.07 -0.09 0.00 0.01 0.02 4 1 0.03 -0.06 0.00 -0.07 0.05 -0.08 -0.01 0.02 0.00 5 6 0.05 -0.05 -0.08 0.01 0.02 0.03 -0.01 -0.01 -0.01 6 6 -0.10 -0.04 -0.01 -0.05 0.00 0.00 0.02 0.01 0.00 7 1 0.74 0.30 0.02 -0.12 -0.05 0.05 -0.08 -0.03 -0.01 8 1 0.01 0.05 0.00 0.35 0.04 0.03 -0.10 -0.04 -0.01 9 6 -0.04 0.02 0.01 0.05 -0.08 -0.02 0.00 -0.03 0.01 10 1 0.37 0.27 0.05 -0.23 0.68 0.03 0.06 0.45 0.05 11 6 0.01 -0.02 0.03 -0.03 0.00 0.04 -0.04 -0.04 0.03 12 1 0.00 0.02 -0.06 0.09 0.09 -0.05 0.20 0.14 -0.12 13 1 -0.08 -0.01 0.03 0.11 -0.05 0.04 0.10 0.14 0.05 14 1 0.05 0.11 -0.03 0.06 0.03 -0.16 0.06 0.19 -0.10 15 6 -0.02 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 16 1 0.06 0.16 0.06 -0.05 -0.08 -0.04 0.00 -0.01 0.01 17 1 0.05 0.15 0.05 0.03 -0.07 -0.02 -0.02 0.00 0.00 18 1 -0.04 0.04 0.05 0.07 -0.09 -0.02 0.00 0.01 -0.01 19 8 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 20 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 -0.01 -0.01 -0.02 0.00 -0.02 0.04 -0.01 -0.04 22 8 0.00 0.00 -0.01 0.00 0.01 -0.02 -0.01 -0.01 0.05 23 1 0.08 -0.03 0.07 0.31 -0.12 0.27 -0.56 0.22 -0.49 40 41 42 A A A Frequencies -- 1412.1365 1415.7331 1424.1086 Red. masses -- 1.2918 1.3082 1.4707 Frc consts -- 1.5178 1.5448 1.7574 IR Inten -- 19.4654 12.6278 31.1177 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 -0.25 0.30 -0.07 0.15 -0.16 0.03 -0.13 0.18 2 6 0.00 0.02 -0.11 0.01 0.00 0.07 0.00 0.02 -0.03 3 1 -0.13 0.04 0.42 0.04 -0.08 -0.24 -0.08 -0.02 0.19 4 1 0.11 0.01 0.33 -0.04 -0.02 -0.19 0.06 -0.02 0.10 5 6 -0.01 0.02 0.04 -0.01 -0.02 -0.05 -0.02 -0.04 -0.03 6 6 0.03 0.01 -0.01 0.05 0.01 0.01 0.08 0.04 0.00 7 1 -0.12 -0.08 0.04 -0.01 0.00 -0.03 -0.11 -0.05 0.03 8 1 -0.02 -0.03 -0.01 -0.25 -0.09 -0.02 -0.30 -0.17 -0.04 9 6 -0.02 0.00 -0.01 -0.02 0.03 0.00 -0.10 -0.07 -0.01 10 1 0.14 -0.03 -0.01 0.12 -0.23 -0.02 0.43 0.32 0.06 11 6 -0.04 -0.05 0.03 -0.05 -0.08 0.02 0.05 0.05 0.02 12 1 0.20 0.14 -0.17 0.30 0.18 -0.20 -0.22 -0.06 -0.02 13 1 0.14 0.24 0.05 0.16 0.37 0.06 -0.18 -0.15 -0.02 14 1 0.07 0.22 -0.13 0.06 0.34 -0.10 0.02 -0.19 0.02 15 6 0.01 -0.05 -0.04 0.00 0.05 0.05 0.00 0.07 0.05 16 1 0.06 0.12 0.19 -0.05 -0.12 -0.19 -0.12 -0.23 -0.19 17 1 -0.08 0.18 0.03 0.04 -0.19 -0.03 0.02 -0.25 -0.05 18 1 -0.08 0.12 0.13 0.06 -0.09 -0.15 0.13 -0.17 -0.18 19 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.02 0.01 0.01 -0.02 0.01 0.02 0.00 0.01 0.00 22 8 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.01 23 1 0.23 -0.10 0.19 0.21 -0.10 0.18 0.11 -0.05 0.10 43 44 45 A A A Frequencies -- 1429.7198 1478.9655 1491.4374 Red. masses -- 1.3441 1.0848 1.0466 Frc consts -- 1.6188 1.3981 1.3716 IR Inten -- 0.8440 1.1184 0.4322 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 -0.15 0.20 -0.03 0.00 -0.01 0.45 0.07 -0.04 2 6 -0.01 0.02 -0.07 0.00 0.00 0.01 -0.04 0.00 0.01 3 1 -0.12 -0.03 0.27 0.02 0.01 -0.04 0.00 0.15 0.21 4 1 0.13 -0.06 0.25 -0.02 0.03 -0.01 0.08 -0.22 -0.27 5 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.08 -0.03 0.00 -0.03 0.05 -0.04 0.00 -0.01 0.01 7 1 0.22 0.08 0.05 0.09 -0.16 0.61 0.00 0.02 -0.05 8 1 0.27 0.08 0.03 0.22 -0.58 -0.05 -0.01 0.05 0.01 9 6 0.06 0.06 0.01 0.02 0.02 0.01 -0.01 0.01 -0.01 10 1 -0.25 -0.19 -0.03 -0.02 -0.04 0.00 0.00 -0.01 -0.01 11 6 -0.02 -0.02 -0.01 0.01 -0.01 0.00 -0.02 0.01 -0.01 12 1 0.09 0.00 0.04 -0.02 0.04 -0.14 0.08 -0.05 0.22 13 1 0.06 0.04 0.00 -0.15 0.13 0.00 0.14 -0.18 -0.01 14 1 -0.02 0.08 0.02 -0.05 -0.09 0.11 0.03 0.15 -0.05 15 6 -0.02 0.08 0.05 0.01 0.00 0.01 0.04 0.01 0.01 16 1 -0.16 -0.30 -0.27 0.06 0.10 0.05 0.01 0.05 0.24 17 1 0.13 -0.30 -0.07 -0.17 -0.10 -0.01 -0.45 -0.15 0.00 18 1 0.22 -0.28 -0.16 -0.11 0.07 -0.19 -0.10 0.01 -0.39 19 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.11 0.05 -0.09 -0.03 0.01 -0.02 0.00 -0.01 0.00 46 47 48 A A A Frequencies -- 1494.1879 1496.5287 1510.1123 Red. masses -- 1.0552 1.0601 1.0528 Frc consts -- 1.3880 1.3988 1.4145 IR Inten -- 1.0641 3.7241 8.7670 Atom AN X Y Z X Y Z X Y Z 1 1 0.17 -0.05 0.08 -0.15 -0.10 0.12 0.14 -0.11 0.15 2 6 -0.01 -0.02 0.01 0.01 -0.02 0.00 -0.01 -0.02 -0.01 3 1 0.15 0.27 0.04 0.14 0.15 -0.10 0.16 0.31 0.06 4 1 -0.14 0.10 -0.15 -0.18 0.25 0.05 -0.17 0.16 -0.12 5 6 0.00 0.00 -0.03 0.00 -0.01 -0.02 -0.01 -0.03 0.01 6 6 0.00 0.00 0.01 0.01 0.02 -0.01 0.01 0.00 0.01 7 1 0.01 0.03 -0.06 0.03 -0.05 0.19 -0.05 0.01 -0.08 8 1 -0.05 0.02 0.00 0.00 -0.22 -0.02 0.01 0.08 0.01 9 6 0.02 0.00 0.01 -0.03 0.01 -0.01 0.01 -0.02 -0.01 10 1 -0.07 -0.03 0.00 0.09 -0.06 -0.01 -0.01 0.04 -0.01 11 6 0.02 -0.01 0.00 -0.03 0.01 -0.02 0.02 -0.01 -0.03 12 1 -0.03 0.08 -0.27 0.19 -0.10 0.45 0.30 0.08 0.08 13 1 -0.24 0.25 0.01 0.21 -0.37 -0.03 -0.38 -0.02 -0.05 14 1 -0.07 -0.14 0.16 0.04 0.32 -0.05 -0.15 0.21 0.44 15 6 0.01 0.02 -0.03 0.00 0.01 -0.02 -0.01 0.00 0.02 16 1 -0.22 -0.31 0.35 -0.12 -0.17 0.11 0.12 0.16 -0.25 17 1 -0.18 0.28 0.07 0.02 0.18 0.04 0.18 -0.16 -0.05 18 1 0.28 -0.27 0.09 0.17 -0.14 0.14 -0.15 0.16 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 -0.02 0.02 49 50 51 A A A Frequencies -- 1512.6967 1519.8473 3053.7728 Red. masses -- 1.0547 1.0600 1.0373 Frc consts -- 1.4219 1.4426 5.6994 IR Inten -- 8.6814 7.8043 9.2777 Atom AN X Y Z X Y Z X Y Z 1 1 0.12 -0.16 0.21 0.45 0.13 -0.12 0.00 -0.01 -0.01 2 6 0.00 -0.03 -0.01 -0.03 0.01 0.02 0.00 0.00 0.00 3 1 0.24 0.41 0.03 -0.06 0.04 0.23 -0.01 0.01 0.00 4 1 -0.25 0.27 -0.12 0.13 -0.30 -0.30 0.01 0.01 0.00 5 6 -0.01 -0.04 -0.01 -0.04 0.01 -0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.01 0.02 -0.01 0.00 -0.01 0.01 7 1 0.06 0.03 -0.01 -0.02 -0.07 0.19 -0.04 0.10 0.04 8 1 -0.04 0.00 0.00 0.02 -0.19 -0.02 0.01 0.01 -0.16 9 6 0.00 0.02 0.02 0.00 0.01 0.00 0.00 0.00 0.00 10 1 -0.06 -0.11 0.01 0.01 -0.01 0.00 0.00 0.01 -0.03 11 6 -0.01 0.01 0.02 -0.01 0.00 0.00 0.02 0.04 -0.02 12 1 -0.29 -0.06 -0.12 -0.02 -0.02 0.03 0.21 -0.45 -0.20 13 1 0.33 0.09 0.04 0.07 -0.03 0.00 -0.04 -0.05 0.66 14 1 0.12 -0.23 -0.38 0.02 0.00 -0.06 -0.44 0.06 -0.19 15 6 0.00 0.00 0.02 -0.03 -0.01 -0.01 0.00 0.00 0.00 16 1 0.08 0.11 -0.16 -0.02 -0.08 -0.22 0.00 0.00 0.00 17 1 0.09 -0.13 -0.03 0.41 0.18 0.01 0.00 0.00 0.01 18 1 -0.10 0.11 -0.03 0.09 0.00 0.39 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.02 0.02 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3056.4650 3061.5699 3064.9855 Red. masses -- 1.0686 1.0377 1.0389 Frc consts -- 5.8816 5.7305 5.7501 IR Inten -- 5.7536 10.7080 5.7790 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.12 0.08 -0.02 0.29 0.20 0.02 -0.31 -0.21 2 6 0.00 0.00 -0.01 0.00 0.01 -0.03 0.00 -0.01 0.03 3 1 0.13 -0.08 0.04 0.30 -0.18 0.08 -0.31 0.18 -0.08 4 1 -0.12 -0.09 0.03 -0.31 -0.23 0.07 0.31 0.24 -0.07 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.03 -0.04 0.00 -0.01 0.01 0.00 0.01 -0.02 7 1 0.12 -0.28 -0.12 -0.05 0.11 0.05 0.06 -0.14 -0.06 8 1 -0.05 -0.04 0.65 0.01 0.01 -0.19 -0.02 -0.01 0.25 9 6 0.00 0.00 0.05 0.00 0.00 0.01 0.00 0.00 0.00 10 1 0.04 0.05 -0.60 0.01 0.01 -0.10 0.00 0.00 0.01 11 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 -0.03 -0.01 -0.01 0.02 0.01 0.01 -0.02 -0.01 13 1 -0.01 -0.01 0.15 0.00 0.00 -0.02 0.00 0.00 0.03 14 1 -0.04 0.00 -0.02 0.03 0.00 0.01 -0.02 0.00 -0.01 15 6 0.00 0.00 0.00 -0.01 -0.03 -0.02 -0.01 -0.03 -0.02 16 1 0.03 -0.01 0.00 -0.27 0.14 -0.05 -0.25 0.13 -0.04 17 1 0.00 0.02 -0.05 0.03 -0.13 0.44 0.03 -0.12 0.42 18 1 -0.03 -0.03 0.01 0.34 0.29 -0.11 0.32 0.28 -0.10 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3066.6808 3117.1378 3132.9859 Red. masses -- 1.0716 1.1010 1.1019 Frc consts -- 5.9378 6.3028 6.3723 IR Inten -- 37.3403 4.1343 20.8999 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.14 0.09 0.00 -0.02 -0.01 0.00 -0.02 -0.01 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 3 1 0.12 -0.07 0.03 0.00 0.00 0.00 -0.03 0.02 -0.01 4 1 -0.16 -0.12 0.04 -0.02 -0.01 0.00 -0.05 -0.03 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.03 -0.02 0.03 -0.06 -0.06 0.01 -0.01 -0.01 7 1 0.13 -0.31 -0.13 -0.30 0.71 0.26 -0.07 0.16 0.06 8 1 -0.03 -0.02 0.40 -0.03 -0.04 0.50 0.00 -0.01 0.12 9 6 0.00 0.01 -0.06 0.00 0.00 -0.01 0.00 0.00 -0.01 10 1 -0.05 -0.06 0.75 0.00 -0.01 0.08 -0.01 -0.01 0.14 11 6 0.01 0.01 0.01 -0.01 0.01 0.02 0.01 -0.04 -0.08 12 1 0.06 -0.11 -0.05 0.07 -0.15 -0.06 -0.27 0.58 0.24 13 1 0.00 0.00 0.02 0.01 0.01 -0.16 -0.04 -0.06 0.64 14 1 -0.12 0.02 -0.05 -0.01 0.00 0.00 0.13 -0.03 0.04 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 16 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.01 0.00 0.01 -0.03 -0.01 0.02 -0.09 18 1 0.02 0.02 -0.01 0.03 0.02 -0.01 0.07 0.06 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3136.4513 3141.0491 3142.8213 Red. masses -- 1.1031 1.1019 1.1025 Frc consts -- 6.3937 6.4052 6.4159 IR Inten -- 19.7439 14.7773 20.6301 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.06 0.04 0.00 0.00 0.00 -0.03 0.22 0.15 2 6 -0.01 -0.01 0.00 0.01 0.00 0.00 -0.08 -0.03 -0.01 3 1 0.08 -0.05 0.02 -0.03 0.02 -0.01 0.47 -0.29 0.13 4 1 0.11 0.08 -0.03 -0.03 -0.02 0.01 0.58 0.45 -0.15 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 0.05 0.02 0.01 -0.03 -0.01 -0.01 0.01 0.00 8 1 0.00 -0.01 0.06 0.00 0.00 0.00 0.00 0.00 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.04 0.00 -0.01 0.05 0.00 0.00 0.04 11 6 0.00 -0.01 -0.01 -0.08 0.04 -0.04 0.00 0.00 0.00 12 1 -0.04 0.08 0.03 0.15 -0.37 -0.17 0.00 0.00 0.00 13 1 0.00 -0.01 0.08 -0.03 -0.01 0.27 0.00 0.00 0.04 14 1 0.00 0.00 0.00 0.78 -0.10 0.33 0.05 -0.01 0.02 15 6 0.04 0.05 -0.07 0.00 0.00 0.00 0.00 -0.01 0.01 16 1 0.01 0.01 -0.01 0.00 0.00 0.00 -0.05 0.03 -0.01 17 1 0.06 -0.18 0.66 0.00 -0.01 0.02 -0.01 0.04 -0.14 18 1 -0.51 -0.43 0.15 -0.02 -0.01 0.00 0.09 0.07 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3150.2816 3169.0896 3834.3700 Red. masses -- 1.1032 1.1005 1.0684 Frc consts -- 6.4507 6.5121 9.2553 IR Inten -- 7.7012 3.4134 42.2841 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 0.64 0.45 0.00 -0.02 -0.01 0.00 0.00 0.00 2 6 0.03 -0.08 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 3 1 -0.50 0.28 -0.14 0.06 -0.03 0.02 0.00 0.00 0.00 4 1 0.14 0.09 -0.04 0.03 0.02 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.01 0.00 0.00 -0.08 0.02 -0.03 0.00 0.00 0.00 16 1 0.04 -0.02 0.01 0.79 -0.42 0.12 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.01 -0.07 0.27 0.00 0.00 0.00 18 1 0.02 0.02 -0.01 0.21 0.20 -0.07 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.01 -0.04 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.71 -0.14 0.68 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 149.08138 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 826.469402310.050692659.62492 X 0.99890 0.04630 -0.00672 Y -0.04632 0.99892 -0.00221 Z 0.00661 0.00252 0.99997 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10480 0.03749 0.03257 Rotational constants (GHZ): 2.18368 0.78126 0.67857 Zero-point vibrational energy 509094.6 (Joules/Mol) 121.67653 (Kcal/Mol) Warning -- explicit consideration of 19 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 58.36 145.21 155.28 194.67 266.39 (Kelvin) 314.98 328.07 353.70 389.43 412.69 420.12 446.00 497.94 527.49 596.37 669.33 730.24 776.96 871.05 1104.76 1169.39 1233.44 1305.77 1372.57 1380.79 1451.04 1474.55 1485.09 1566.35 1603.70 1669.99 1692.89 1775.27 1836.61 1849.50 1923.93 1940.49 1991.52 2017.21 2031.75 2036.92 2048.97 2057.05 2127.90 2145.84 2149.80 2153.17 2172.71 2176.43 2186.72 4393.69 4397.57 4404.91 4409.82 4412.26 4484.86 4507.66 4512.65 4519.26 4521.81 4532.55 4559.61 5516.80 Zero-point correction= 0.193904 (Hartree/Particle) Thermal correction to Energy= 0.206090 Thermal correction to Enthalpy= 0.207034 Thermal correction to Gibbs Free Energy= 0.155583 Sum of electronic and zero-point Energies= -536.992504 Sum of electronic and thermal Energies= -536.980319 Sum of electronic and thermal Enthalpies= -536.979374 Sum of electronic and thermal Free Energies= -537.030825 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 129.323 44.271 108.287 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.908 Rotational 0.889 2.981 30.008 Vibrational 127.546 38.309 35.993 Vibration 1 0.594 1.981 5.232 Vibration 2 0.604 1.948 3.436 Vibration 3 0.606 1.943 3.306 Vibration 4 0.613 1.918 2.869 Vibration 5 0.631 1.860 2.276 Vibration 6 0.647 1.812 1.968 Vibration 7 0.651 1.798 1.894 Vibration 8 0.660 1.770 1.760 Vibration 9 0.674 1.727 1.592 Vibration 10 0.684 1.698 1.493 Vibration 11 0.687 1.689 1.462 Vibration 12 0.699 1.655 1.362 Vibration 13 0.724 1.583 1.184 Vibration 14 0.740 1.541 1.094 Vibration 15 0.778 1.439 0.911 Vibration 16 0.823 1.327 0.751 Vibration 17 0.863 1.233 0.640 Vibration 18 0.895 1.162 0.565 Vibration 19 0.964 1.020 0.440 Q Log10(Q) Ln(Q) Total Bot 0.273441D-71 -71.563136 -164.780210 Total V=0 0.422933D+18 17.626272 40.585991 Vib (Bot) 0.236899D-85 -85.625437 -197.159855 Vib (Bot) 1 0.510094D+01 0.707650 1.629425 Vib (Bot) 2 0.203307D+01 0.308152 0.709546 Vib (Bot) 3 0.189852D+01 0.278414 0.641072 Vib (Bot) 4 0.150466D+01 0.177437 0.408565 Vib (Bot) 5 0.108284D+01 0.034563 0.079583 Vib (Bot) 6 0.903936D+00 -0.043862 -0.100996 Vib (Bot) 7 0.864507D+00 -0.063232 -0.145596 Vib (Bot) 8 0.795461D+00 -0.099381 -0.228833 Vib (Bot) 9 0.713779D+00 -0.146436 -0.337182 Vib (Bot) 10 0.667858D+00 -0.175316 -0.403680 Vib (Bot) 11 0.654190D+00 -0.184296 -0.424357 Vib (Bot) 12 0.610015D+00 -0.214660 -0.494272 Vib (Bot) 13 0.534453D+00 -0.272090 -0.626511 Vib (Bot) 14 0.497727D+00 -0.303009 -0.697704 Vib (Bot) 15 0.425395D+00 -0.371207 -0.854737 Vib (Bot) 16 0.364041D+00 -0.438850 -1.010489 Vib (Bot) 17 0.321647D+00 -0.492620 -1.134300 Vib (Bot) 18 0.293384D+00 -0.532563 -1.226272 Vib (Bot) 19 0.245267D+00 -0.610360 -1.405406 Vib (V=0) 0.366413D+04 3.563971 8.206346 Vib (V=0) 1 0.562539D+01 0.750152 1.727290 Vib (V=0) 2 0.259365D+01 0.413911 0.953066 Vib (V=0) 3 0.246325D+01 0.391509 0.901483 Vib (V=0) 4 0.208556D+01 0.319222 0.735036 Vib (V=0) 5 0.169270D+01 0.228580 0.526325 Vib (V=0) 6 0.153301D+01 0.185544 0.427230 Vib (V=0) 7 0.149869D+01 0.175710 0.404588 Vib (V=0) 8 0.143955D+01 0.158227 0.364332 Vib (V=0) 9 0.137148D+01 0.137190 0.315891 Vib (V=0) 10 0.133429D+01 0.125249 0.288397 Vib (V=0) 11 0.132339D+01 0.121687 0.280194 Vib (V=0) 12 0.128874D+01 0.110167 0.253669 Vib (V=0) 13 0.123187D+01 0.090566 0.208537 Vib (V=0) 14 0.120550D+01 0.081168 0.186895 Vib (V=0) 15 0.115648D+01 0.063137 0.145378 Vib (V=0) 16 0.111849D+01 0.048631 0.111977 Vib (V=0) 17 0.109452D+01 0.039225 0.090318 Vib (V=0) 18 0.107972D+01 0.033311 0.076701 Vib (V=0) 19 0.105692D+01 0.024041 0.055356 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.715468D+08 7.854590 18.085863 Rotational 0.806642D+06 5.906681 13.600635 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000259 0.000002348 0.000002171 2 6 -0.000000607 -0.000000648 0.000003873 3 1 -0.000000472 -0.000001781 0.000001191 4 1 -0.000002511 0.000000477 0.000003164 5 6 -0.000035866 0.000015878 -0.000005047 6 6 0.000006471 0.000000123 -0.000001942 7 1 0.000001172 0.000003356 -0.000000643 8 1 -0.000001175 0.000001077 -0.000003958 9 6 0.000001727 0.000005260 0.000007253 10 1 0.000002602 0.000000304 0.000001537 11 6 0.000006009 -0.000004029 0.000003080 12 1 -0.000000313 -0.000001529 -0.000003338 13 1 0.000000917 -0.000001122 -0.000005460 14 1 0.000003546 -0.000002176 -0.000002011 15 6 -0.000002553 -0.000002212 -0.000000704 16 1 -0.000000391 0.000001525 0.000002693 17 1 -0.000002911 0.000002017 -0.000000522 18 1 -0.000003930 -0.000002267 0.000001849 19 8 0.000019909 -0.000008791 0.000004396 20 8 0.000007007 -0.000006120 -0.000002326 21 8 -0.000000499 0.000000257 -0.000008924 22 8 -0.000001901 -0.000000771 0.000010136 23 1 0.000003508 -0.000001177 -0.000006470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035866 RMS 0.000006365 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000030519 RMS 0.000004723 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 --- 0.00199 0.00228 0.00276 0.00413 0.00425 Eigenvalues --- 0.00749 0.00863 0.00967 0.03365 0.03811 Eigenvalues --- 0.03986 0.04190 0.04412 0.04478 0.04493 Eigenvalues --- 0.04544 0.04586 0.04706 0.05516 0.06844 Eigenvalues --- 0.07124 0.07304 0.07734 0.11273 0.12331 Eigenvalues --- 0.12343 0.12700 0.13407 0.13554 0.13812 Eigenvalues --- 0.14405 0.14705 0.15053 0.17991 0.18459 Eigenvalues --- 0.18947 0.19260 0.19934 0.21186 0.24024 Eigenvalues --- 0.27002 0.28113 0.29491 0.29978 0.31435 Eigenvalues --- 0.32382 0.33537 0.33976 0.34024 0.34171 Eigenvalues --- 0.34267 0.34349 0.34454 0.34482 0.34783 Eigenvalues --- 0.34952 0.35000 0.35115 0.36723 0.37735 Eigenvalues --- 0.43435 0.52713 0.53624 Angle between quadratic step and forces= 73.44 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012184 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05711 0.00000 0.00000 0.00000 0.00000 2.05712 R2 2.05794 0.00000 0.00000 0.00000 0.00000 2.05794 R3 2.05841 0.00000 0.00000 0.00001 0.00001 2.05842 R4 2.86758 0.00001 0.00000 0.00004 0.00004 2.86762 R5 2.89341 0.00002 0.00000 0.00007 0.00007 2.89348 R6 2.86625 0.00000 0.00000 0.00003 0.00003 2.86628 R7 2.81288 -0.00003 0.00000 -0.00019 -0.00019 2.81269 R8 2.06070 0.00000 0.00000 0.00001 0.00001 2.06071 R9 2.06433 0.00000 0.00000 0.00001 0.00001 2.06434 R10 2.87538 0.00001 0.00000 0.00003 0.00003 2.87540 R11 2.06495 0.00000 0.00000 0.00001 0.00001 2.06496 R12 2.86959 0.00000 0.00000 0.00001 0.00001 2.86959 R13 2.69645 0.00000 0.00000 0.00001 0.00001 2.69646 R14 2.05934 0.00000 0.00000 0.00000 0.00000 2.05934 R15 2.06137 0.00000 0.00000 0.00001 0.00001 2.06139 R16 2.05749 0.00000 0.00000 0.00000 0.00000 2.05749 R17 2.05371 0.00000 0.00000 0.00000 0.00000 2.05371 R18 2.05903 0.00000 0.00000 0.00001 0.00001 2.05904 R19 2.05912 0.00000 0.00000 0.00001 0.00001 2.05913 R20 2.44933 -0.00001 0.00000 0.00000 0.00000 2.44933 R21 2.68995 0.00000 0.00000 0.00002 0.00002 2.68997 R22 1.81834 0.00001 0.00000 0.00001 0.00001 1.81835 A1 1.90469 0.00000 0.00000 0.00000 0.00000 1.90470 A2 1.89743 0.00000 0.00000 -0.00001 -0.00001 1.89742 A3 1.93984 0.00000 0.00000 0.00002 0.00002 1.93986 A4 1.89001 0.00000 0.00000 -0.00001 -0.00001 1.89001 A5 1.91318 0.00000 0.00000 -0.00001 -0.00001 1.91317 A6 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A7 1.98279 0.00000 0.00000 0.00000 0.00000 1.98280 A8 1.95645 0.00000 0.00000 -0.00003 -0.00003 1.95642 A9 1.88286 0.00000 0.00000 0.00005 0.00005 1.88291 A10 1.98531 0.00000 0.00000 -0.00004 -0.00004 1.98526 A11 1.85554 0.00000 0.00000 0.00003 0.00003 1.85557 A12 1.78347 0.00000 0.00000 0.00000 0.00000 1.78347 A13 1.87051 0.00000 0.00000 0.00000 0.00000 1.87050 A14 1.90614 -0.00001 0.00000 -0.00002 -0.00002 1.90612 A15 2.04037 0.00001 0.00000 0.00005 0.00005 2.04042 A16 1.87357 0.00000 0.00000 -0.00002 -0.00002 1.87354 A17 1.85709 -0.00001 0.00000 -0.00002 -0.00002 1.85707 A18 1.90870 0.00000 0.00000 0.00001 0.00001 1.90871 A19 1.91988 0.00000 0.00000 0.00002 0.00002 1.91989 A20 1.94650 0.00000 0.00000 0.00000 0.00000 1.94651 A21 1.85506 0.00000 0.00000 0.00001 0.00001 1.85507 A22 1.91212 0.00000 0.00000 0.00002 0.00002 1.91214 A23 1.87938 0.00000 0.00000 0.00000 0.00000 1.87939 A24 1.94911 -0.00001 0.00000 -0.00005 -0.00005 1.94905 A25 1.92335 0.00000 0.00000 0.00000 0.00000 1.92335 A26 1.92916 0.00000 0.00000 -0.00002 -0.00002 1.92914 A27 1.93188 0.00000 0.00000 0.00001 0.00001 1.93188 A28 1.89330 0.00000 0.00000 -0.00002 -0.00002 1.89329 A29 1.88137 0.00000 0.00000 0.00003 0.00003 1.88140 A30 1.90368 0.00000 0.00000 0.00000 0.00000 1.90368 A31 1.91110 0.00000 0.00000 -0.00002 -0.00002 1.91108 A32 1.93069 0.00000 0.00000 -0.00003 -0.00003 1.93066 A33 1.92541 0.00000 0.00000 0.00002 0.00002 1.92543 A34 1.89453 0.00000 0.00000 0.00002 0.00002 1.89455 A35 1.90527 0.00000 0.00000 0.00001 0.00001 1.90528 A36 1.89636 0.00000 0.00000 0.00000 0.00000 1.89636 A37 1.98439 -0.00001 0.00000 -0.00002 -0.00002 1.98437 A38 1.89044 -0.00001 0.00000 -0.00003 -0.00003 1.89040 A39 1.77545 0.00000 0.00000 -0.00003 -0.00003 1.77542 D1 0.87590 0.00000 0.00000 -0.00009 -0.00009 0.87582 D2 -3.12655 0.00000 0.00000 -0.00018 -0.00018 -3.12673 D3 -1.17638 0.00000 0.00000 -0.00016 -0.00016 -1.17654 D4 -1.23111 0.00000 0.00000 -0.00010 -0.00010 -1.23121 D5 1.04962 0.00000 0.00000 -0.00019 -0.00019 1.04943 D6 2.99979 0.00000 0.00000 -0.00017 -0.00017 2.99962 D7 2.97695 0.00000 0.00000 -0.00009 -0.00009 2.97686 D8 -1.02551 0.00000 0.00000 -0.00018 -0.00018 -1.02568 D9 0.92466 0.00000 0.00000 -0.00016 -0.00016 0.92450 D10 -1.29645 0.00000 0.00000 -0.00010 -0.00010 -1.29654 D11 2.96237 0.00000 0.00000 -0.00006 -0.00006 2.96231 D12 0.78444 0.00000 0.00000 -0.00009 -0.00009 0.78435 D13 2.72042 0.00000 0.00000 -0.00001 -0.00001 2.72041 D14 0.69605 0.00000 0.00000 0.00003 0.00003 0.69608 D15 -1.48188 0.00000 0.00000 0.00000 0.00000 -1.48189 D16 0.77162 0.00000 0.00000 -0.00001 -0.00001 0.77161 D17 -1.25275 0.00000 0.00000 0.00003 0.00003 -1.25272 D18 2.85250 0.00000 0.00000 0.00000 0.00000 2.85250 D19 -1.14286 0.00000 0.00000 -0.00019 -0.00019 -1.14305 D20 3.05308 0.00000 0.00000 -0.00019 -0.00019 3.05289 D21 0.95437 0.00000 0.00000 -0.00018 -0.00018 0.95419 D22 1.13658 0.00000 0.00000 -0.00026 -0.00026 1.13633 D23 -0.95066 0.00000 0.00000 -0.00025 -0.00025 -0.95092 D24 -3.04938 0.00000 0.00000 -0.00025 -0.00025 -3.04962 D25 3.12872 0.00000 0.00000 -0.00024 -0.00024 3.12848 D26 1.04148 0.00000 0.00000 -0.00024 -0.00024 1.04124 D27 -1.05724 0.00000 0.00000 -0.00023 -0.00023 -1.05746 D28 1.03934 0.00000 0.00000 -0.00007 -0.00007 1.03927 D29 -1.09341 0.00000 0.00000 -0.00011 -0.00011 -1.09353 D30 3.10400 0.00000 0.00000 -0.00008 -0.00008 3.10392 D31 -0.96622 0.00000 0.00000 -0.00004 -0.00004 -0.96626 D32 -3.09151 0.00000 0.00000 -0.00008 -0.00008 -3.09158 D33 1.06359 0.00000 0.00000 -0.00002 -0.00002 1.06357 D34 1.12183 0.00000 0.00000 -0.00002 -0.00002 1.12181 D35 -1.00345 0.00000 0.00000 -0.00006 -0.00006 -1.00351 D36 -3.13154 0.00000 0.00000 0.00000 0.00000 -3.13154 D37 3.14032 0.00000 0.00000 -0.00006 -0.00006 3.14026 D38 1.01504 0.00000 0.00000 -0.00009 -0.00009 1.01494 D39 -1.11305 0.00000 0.00000 -0.00004 -0.00004 -1.11309 D40 1.08292 0.00000 0.00000 -0.00009 -0.00009 1.08283 D41 -1.00966 0.00000 0.00000 -0.00006 -0.00006 -1.00972 D42 -3.12080 0.00000 0.00000 -0.00004 -0.00004 -3.12085 D43 -1.04685 0.00000 0.00000 -0.00012 -0.00012 -1.04697 D44 -3.13942 0.00000 0.00000 -0.00009 -0.00009 -3.13952 D45 1.03262 0.00000 0.00000 -0.00008 -0.00008 1.03254 D46 -3.12746 0.00000 0.00000 -0.00011 -0.00011 -3.12757 D47 1.06314 0.00000 0.00000 -0.00008 -0.00008 1.06307 D48 -1.04800 0.00000 0.00000 -0.00006 -0.00006 -1.04806 D49 -2.91884 0.00000 0.00000 -0.00002 -0.00002 -2.91886 D50 -0.86199 0.00000 0.00000 0.00000 0.00000 -0.86199 D51 1.23792 0.00000 0.00000 0.00000 0.00000 1.23792 D52 -1.90980 0.00000 0.00000 -0.00019 -0.00019 -1.90999 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000436 0.001800 YES RMS Displacement 0.000122 0.001200 YES Predicted change in Energy=-6.797003D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0886 -DE/DX = 0.0 ! ! R2 R(2,3) 1.089 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5175 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5311 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5168 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4885 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0905 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0924 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5216 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0927 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5185 -DE/DX = 0.0 ! ! R13 R(9,21) 1.4269 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0898 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0908 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0888 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0868 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0896 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0896 -DE/DX = 0.0 ! ! R20 R(19,20) 1.2961 -DE/DX = 0.0 ! ! R21 R(21,22) 1.4235 -DE/DX = 0.0 ! ! R22 R(22,23) 0.9622 -DE/DX = 0.0 ! ! A1 A(1,2,3) 109.1309 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.7148 -DE/DX = 0.0 ! ! A3 A(1,2,5) 111.1447 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.2897 -DE/DX = 0.0 ! ! A5 A(3,2,5) 109.6169 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.8876 -DE/DX = 0.0 ! ! A7 A(2,5,6) 113.6058 -DE/DX = 0.0 ! ! A8 A(2,5,15) 112.0965 -DE/DX = 0.0 ! ! A9 A(2,5,19) 107.88 -DE/DX = 0.0 ! ! A10 A(6,5,15) 113.7498 -DE/DX = 0.0 ! ! A11 A(6,5,19) 106.3144 -DE/DX = 0.0 ! ! A12 A(15,5,19) 102.1852 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.1721 -DE/DX = 0.0 ! ! A14 A(5,6,8) 109.2139 -DE/DX = 0.0 ! ! A15 A(5,6,9) 116.9043 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.3474 -DE/DX = 0.0 ! ! A17 A(7,6,9) 106.4034 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.3605 -DE/DX = 0.0 ! ! A19 A(6,9,10) 110.0009 -DE/DX = 0.0 ! ! A20 A(6,9,11) 111.5264 -DE/DX = 0.0 ! ! A21 A(6,9,21) 106.2869 -DE/DX = 0.0 ! ! A22 A(10,9,11) 109.5567 -DE/DX = 0.0 ! ! A23 A(10,9,21) 107.6808 -DE/DX = 0.0 ! ! A24 A(11,9,21) 111.6756 -DE/DX = 0.0 ! ! A25 A(9,11,12) 110.1996 -DE/DX = 0.0 ! ! A26 A(9,11,13) 110.5329 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.6883 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.4782 -DE/DX = 0.0 ! ! A29 A(12,11,14) 107.7944 -DE/DX = 0.0 ! ! A30 A(13,11,14) 109.073 -DE/DX = 0.0 ! ! A31 A(5,15,16) 109.4979 -DE/DX = 0.0 ! ! A32 A(5,15,17) 110.6204 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.318 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.5486 -DE/DX = 0.0 ! ! A35 A(16,15,18) 109.1639 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.6534 -DE/DX = 0.0 ! ! A37 A(5,19,20) 113.697 -DE/DX = 0.0 ! ! A38 A(9,21,22) 108.3141 -DE/DX = 0.0 ! ! A39 A(21,22,23) 101.7256 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 50.1856 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -179.1383 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -67.4017 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -70.5373 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 60.1388 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 171.8754 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 170.5667 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -58.7572 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 52.9794 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -74.2808 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) 169.7313 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 44.9449 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 155.8686 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 39.8807 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) -84.9056 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 44.2107 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -71.7772 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) 163.4365 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -65.4811 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 174.9286 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 54.6812 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 65.1214 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -54.4689 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -174.7163 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 179.2626 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 59.6723 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -60.5752 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) 59.5497 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -62.6479 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 177.846 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -55.3605 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -177.1302 -DE/DX = 0.0 ! ! D33 D(5,6,9,21) 60.9393 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 64.2763 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) -57.4934 -DE/DX = 0.0 ! ! D36 D(7,6,9,21) -179.4239 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) 179.9271 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 58.1574 -DE/DX = 0.0 ! ! D39 D(8,6,9,21) -63.7731 -DE/DX = 0.0 ! ! D40 D(6,9,11,12) 62.0465 -DE/DX = 0.0 ! ! D41 D(6,9,11,13) -57.8494 -DE/DX = 0.0 ! ! D42 D(6,9,11,14) -178.8089 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) -59.9799 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) -179.8758 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) 59.1647 -DE/DX = 0.0 ! ! D46 D(21,9,11,12) -179.1905 -DE/DX = 0.0 ! ! D47 D(21,9,11,13) 60.9137 -DE/DX = 0.0 ! ! D48 D(21,9,11,14) -60.0458 -DE/DX = 0.0 ! ! D49 D(6,9,21,22) -167.237 -DE/DX = 0.0 ! ! D50 D(10,9,21,22) -49.3884 -DE/DX = 0.0 ! ! D51 D(11,9,21,22) 70.9274 -DE/DX = 0.0 ! ! 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UNQUALIFIED HAVE BEEN DOING THE UNBELIEVABLE SO LONG WITH SO LITTLE THAT WE NOW ATTEMPT THE IMPOSSIBLE WITH NOTHING. -- ANONYMOUS Job cpu time: 5 days 17 hours 35 minutes 27.8 seconds. File lengths (MBytes): RWF= 1470 Int= 0 D2E= 0 Chk= 57 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 1 11:18:10 2017.